Title t= 0.00000 step= 0 187924 1LEU N 1 7.089 5.405 13.100 0.2190 -0.0901 -0.0778 1LEU HT1 2 7.064 5.343 13.180 1.8978 -0.2156 0.3768 1LEU HT2 3 7.090 5.502 13.137 0.2408 0.3335 -1.1452 1LEU HT3 4 7.186 5.386 13.070 0.2762 0.1439 -0.0450 1LEU CA 5 6.975 5.400 13.003 -0.3784 0.5909 -0.3272 1LEU HA 6 6.979 5.308 12.947 -0.8552 0.1399 0.3630 1LEU CB 7 6.843 5.401 13.085 0.0749 -0.3144 -0.2274 1LEU HB1 8 6.856 5.475 13.167 -0.8343 1.2261 -1.4066 1LEU HB2 9 6.836 5.300 13.131 -0.5174 0.4618 1.4516 1LEU CG 10 6.712 5.442 13.010 -0.5865 -0.3618 0.8179 1LEU HG 11 6.720 5.543 12.965 0.5314 -0.5567 0.5534 1LEU CD1 12 6.674 5.349 12.888 -0.3044 0.4364 0.8281 1LEU HD11 13 6.644 5.245 12.918 -1.3378 0.2149 -0.8598 1LEU HD12 14 6.587 5.389 12.832 0.1181 0.4526 0.1800 1LEU HD13 15 6.756 5.332 12.815 -0.1308 0.2519 1.0611 1LEU CD2 16 6.599 5.442 13.113 0.0159 0.2816 0.1566 1LEU HD21 17 6.497 5.455 13.071 0.3694 -0.2969 -0.8977 1LEU HD22 18 6.598 5.352 13.178 1.2138 1.1777 1.5036 1LEU HD23 19 6.619 5.528 13.181 -1.8839 1.3016 -0.5078 1LEU C 20 6.988 5.511 12.906 -0.7243 0.4945 0.9066 1LEU O 21 6.987 5.626 12.942 0.1217 0.3007 -0.5452 2GLN N 22 7.010 5.479 12.781 -0.0466 0.2896 -0.0478 2GLN HN 23 7.018 5.384 12.751 1.6132 0.4810 -0.3021 2GLN CA 24 7.019 5.577 12.673 -0.6537 -0.3174 0.3569 2GLN HA 25 7.004 5.679 12.706 -0.1893 -0.9550 2.7732 2GLN CB 26 7.162 5.561 12.598 0.4189 -0.0566 -0.1452 2GLN HB1 27 7.167 5.648 12.529 1.9536 -1.1836 -1.5279 2GLN HB2 28 7.231 5.579 12.683 0.9342 0.2993 -0.6332 2GLN CG 29 7.179 5.427 12.522 0.9488 -0.4744 0.0378 2GLN HG1 30 7.165 5.332 12.578 -0.5792 0.3825 1.1932 2GLN HG2 31 7.103 5.429 12.441 -0.3987 2.0937 1.2356 2GLN CD 32 7.319 5.438 12.464 0.3108 0.0906 0.1754 2GLN OE1 33 7.405 5.499 12.525 0.5604 -0.1217 -0.0817 2GLN NE2 34 7.348 5.372 12.351 -0.1442 0.6826 -0.2842 2GLN HE21 35 7.275 5.315 12.313 1.5673 -2.8671 1.2106 2GLN HE22 36 7.444 5.358 12.325 -0.1740 -2.8607 0.9090 2GLN C 37 6.910 5.558 12.574 -0.0009 0.5383 -0.5626 2GLN O 38 6.860 5.449 12.552 0.5799 -0.0445 0.0074 3CYS N 39 6.869 5.673 12.509 -0.1696 -0.3642 -0.2360 3CYS HN 40 6.923 5.757 12.512 0.8877 -0.9346 -1.9325 3CYS CA 41 6.757 5.691 12.413 -0.3967 -0.0944 0.2133 3CYS HA 42 6.761 5.606 12.346 0.3616 0.8957 -1.0576 3CYS CB 43 6.615 5.702 12.478 0.4275 1.2650 0.2519 3CYS HB1 44 6.621 5.779 12.557 2.6973 -0.2673 1.6838 3CYS HB2 45 6.530 5.733 12.413 0.0919 1.9415 0.9964 3CYS SG 46 6.555 5.533 12.549 -0.3241 -0.0192 0.2984 3CYS C 47 6.769 5.816 12.315 -0.2611 0.0341 0.1616 3CYS O 48 6.855 5.900 12.337 0.2373 0.2575 -0.0380 4TYR N 49 6.676 5.829 12.215 -0.3381 0.2361 -0.4576 4TYR HN 50 6.606 5.759 12.202 0.6471 -0.5695 -1.6726 4TYR CA 51 6.673 5.937 12.123 -0.4977 0.4494 0.2099 4TYR HA 52 6.773 5.949 12.084 -0.6654 -1.4494 -0.9090 4TYR CB 53 6.581 5.890 12.005 0.3061 0.0971 -0.2818 4TYR HB1 54 6.486 5.850 12.047 1.3474 0.1303 2.3061 4TYR HB2 55 6.572 5.975 11.935 0.9625 -0.0120 -0.5010 4TYR CG 56 6.640 5.778 11.920 -0.1531 -0.7522 0.4716 4TYR CD1 57 6.569 5.661 11.897 -0.2119 -0.4013 -0.0627 4TYR HD1 58 6.478 5.648 11.953 -1.4385 5.5345 -0.0461 4TYR CE1 59 6.626 5.557 11.826 0.2270 -0.2277 0.1064 4TYR HE1 60 6.580 5.459 11.825 -0.1056 -0.0822 0.7309 4TYR CZ 61 6.756 5.568 11.767 -0.8071 -0.4363 -0.5095 4TYR OH 62 6.821 5.460 11.701 -0.2465 0.0109 -0.0574 4TYR HH 63 6.913 5.484 11.690 0.3534 -1.5713 1.0748 4TYR CD2 64 6.768 5.795 11.861 -0.4118 0.1498 -0.4304 4TYR HD2 65 6.810 5.894 11.875 -1.9600 0.7398 0.1820 4TYR CE2 66 6.819 5.699 11.779 -0.2297 0.3718 -0.2882 4TYR HE2 67 6.913 5.710 11.726 0.4741 -0.9724 0.6178 4TYR C 68 6.629 6.065 12.184 0.0518 -0.6239 0.2638 4TYR O 69 6.523 6.069 12.248 0.4413 0.0356 0.0852 5ASN N 70 6.702 6.174 12.165 1.4668 0.2348 0.2187 5ASN HN 71 6.775 6.179 12.097 1.0127 -2.9703 -0.7046 5ASN CA 72 6.659 6.300 12.208 0.0772 -0.2013 -0.5313 5ASN HA 73 6.554 6.310 12.230 0.0166 0.1811 -0.9593 5ASN CB 74 6.724 6.330 12.347 -0.5601 0.5528 0.6499 5ASN HB1 75 6.713 6.252 12.426 0.6561 -0.9757 -0.6304 5ASN HB2 76 6.831 6.334 12.318 -0.7935 1.4263 -0.1437 5ASN CG 77 6.677 6.458 12.403 -1.1641 -0.2707 0.2071 5ASN OD1 78 6.758 6.519 12.478 0.6669 -0.3256 -0.0009 5ASN ND2 79 6.550 6.507 12.377 0.0531 0.2403 0.2018 5ASN HD21 80 6.492 6.462 12.309 -1.4672 -0.4804 1.8795 5ASN HD22 81 6.519 6.580 12.439 2.6838 2.0928 -0.5128 5ASN C 82 6.695 6.404 12.101 0.5997 0.4006 -0.5795 5ASN O 83 6.808 6.408 12.050 0.2285 0.1962 -0.2648 6CYS N 84 6.597 6.482 12.063 0.3517 -0.0073 0.1328 6CYS HN 85 6.500 6.474 12.083 0.4781 -1.3872 0.3417 6CYS CA 86 6.612 6.590 11.965 -0.1851 0.3245 0.0030 6CYS HA 87 6.717 6.610 11.953 -0.3613 1.1597 -0.1930 6CYS CB 88 6.554 6.570 11.816 -0.2663 0.4568 -0.1662 6CYS HB1 89 6.453 6.525 11.829 1.0434 -3.2698 -1.5410 6CYS HB2 90 6.545 6.672 11.773 0.9125 0.8123 0.3873 6CYS SG 91 6.653 6.443 11.729 -0.2940 -0.2286 0.2342 6CYS C 92 6.553 6.710 12.034 0.4244 -1.0433 0.1947 6CYS O 93 6.450 6.686 12.097 -0.0768 -0.5277 -0.3177 7PRO N 94 6.610 6.831 12.020 0.4627 0.3581 -0.5556 7PRO CD 95 6.722 6.860 11.925 -0.4344 0.0262 -0.6407 7PRO HD1 96 6.812 6.821 11.977 -0.2908 1.6837 0.4335 7PRO HD2 97 6.700 6.818 11.825 -1.7963 -1.8827 0.3886 7PRO CA 98 6.572 6.946 12.097 0.3394 -0.9719 -0.6607 7PRO HA 99 6.557 6.921 12.201 -0.5941 -0.2522 -0.6136 7PRO CB 100 6.688 7.034 12.079 -0.2628 -0.0910 0.4508 7PRO HB1 101 6.768 6.998 12.147 0.1945 -3.3797 -1.5708 7PRO HB2 102 6.667 7.138 12.110 -1.2926 0.1241 -0.8401 7PRO CG 103 6.738 7.009 11.935 -0.0011 -0.2857 0.1999 7PRO HG1 104 6.843 7.046 11.932 0.1214 -0.3341 2.3634 7PRO HG2 105 6.671 7.047 11.855 -0.2096 1.1859 1.0497 7PRO C 106 6.436 7.006 12.047 0.3827 0.4262 0.0742 7PRO O 107 6.355 7.043 12.128 0.1349 0.2042 0.4473 8ASN N 108 6.412 7.014 11.915 0.7698 0.7331 0.0621 8ASN HN 109 6.481 6.984 11.850 0.4542 0.1306 -0.0012 8ASN CA 110 6.294 7.077 11.864 0.3703 -0.5424 0.2085 8ASN HA 111 6.239 7.120 11.947 3.0132 1.7529 0.9210 8ASN CB 112 6.330 7.177 11.761 -0.5096 -0.8640 0.4536 8ASN HB1 113 6.391 7.256 11.810 -1.6707 0.3243 0.0639 8ASN HB2 114 6.391 7.124 11.685 -1.9399 -1.6153 -0.2172 8ASN CG 115 6.201 7.240 11.699 0.1062 -0.0463 0.1984 8ASN OD1 116 6.116 7.293 11.767 -0.2085 -0.1339 0.0199 8ASN ND2 117 6.191 7.238 11.563 0.4738 0.0476 -0.7031 8ASN HD21 118 6.245 7.185 11.498 -0.8926 1.9564 -3.5988 8ASN HD22 119 6.104 7.277 11.532 -0.8472 0.3724 2.9064 8ASN C 120 6.213 6.960 11.804 0.6950 -0.6924 -0.9857 8ASN O 121 6.277 6.882 11.737 0.4733 -0.5249 0.5994 9PRO N 122 6.087 6.941 11.823 -0.2598 -0.0018 0.3589 9PRO CD 123 6.002 7.017 11.924 0.2115 0.6243 0.0955 9PRO HD1 124 6.064 7.013 12.016 1.1995 0.4629 -0.5656 9PRO HD2 125 5.978 7.121 11.893 -3.7875 -0.1666 -0.0221 9PRO CA 126 6.012 6.840 11.749 0.6683 0.1425 -0.0959 9PRO HA 127 6.020 6.743 11.797 0.6022 0.2125 0.0569 9PRO CB 128 5.876 6.889 11.771 -0.3913 0.3145 -0.3473 9PRO HB1 129 5.797 6.812 11.759 0.6634 -1.0592 1.1399 9PRO HB2 130 5.854 6.982 11.714 -4.6561 -0.3075 -0.0474 9PRO CG 131 5.881 6.932 11.924 -0.2727 -0.0778 0.9045 9PRO HG1 132 5.901 6.848 11.994 3.5898 0.3041 0.4978 9PRO HG2 133 5.797 6.996 11.958 -0.4859 -0.6284 1.4351 9PRO C 134 6.039 6.808 11.604 0.4145 -0.2396 -0.0196 9PRO O 135 6.048 6.903 11.530 -0.1073 -0.1009 -0.1930 10THR N 136 6.057 6.678 11.567 0.6755 -0.0054 -0.2186 10THR HN 137 6.033 6.611 11.636 1.2186 -0.0678 -0.0912 10THR CA 138 6.072 6.630 11.433 -0.7907 -0.3554 0.1812 10THR HA 139 5.990 6.671 11.376 1.5214 2.7416 -1.1908 10THR CB 140 6.210 6.655 11.376 -0.7894 -0.4245 0.2445 10THR HB 141 6.220 6.765 11.385 -0.9187 -0.4640 0.8654 10THR OG1 142 6.215 6.619 11.236 -0.1953 -0.0762 -0.2942 10THR HG1 143 6.199 6.701 11.189 -0.8749 0.0520 0.1668 10THR CG2 144 6.329 6.585 11.449 -0.0557 0.6467 -0.1949 10THR HG21 145 6.427 6.618 11.407 0.1113 0.0656 -0.2663 10THR HG22 146 6.320 6.609 11.557 -1.9727 2.3779 -0.6807 10THR HG23 147 6.329 6.474 11.447 0.0047 0.6467 -0.2054 10THR C 148 6.053 6.478 11.441 0.6253 -0.6979 -0.2315 10THR O 149 6.071 6.429 11.549 -0.2073 -0.1404 -0.2581 11ALA N 150 6.017 6.410 11.335 -0.1271 0.7289 -0.2807 11ALA HN 151 5.986 6.463 11.256 1.8219 -0.1752 -1.7171 11ALA CA 152 6.015 6.273 11.338 -0.4021 0.9319 0.5430 11ALA HA 153 5.983 6.232 11.433 0.3606 -1.8835 -0.3324 11ALA CB 154 5.900 6.221 11.242 -0.0297 -0.1883 -0.8033 11ALA HB1 155 5.914 6.276 11.147 1.1965 1.0137 0.0491 11ALA HB2 156 5.901 6.111 11.222 1.4767 -0.1205 -1.2268 11ALA HB3 157 5.800 6.246 11.283 0.5770 -1.4260 1.6665 11ALA C 158 6.151 6.213 11.294 -0.2822 1.2667 0.1644 11ALA O 159 6.186 6.094 11.319 0.2599 -0.5247 0.2024 12ASP N 160 6.244 6.300 11.241 -0.3268 0.2593 0.0877 12ASP HN 161 6.212 6.394 11.233 -0.4647 0.2119 0.0708 12ASP CA 162 6.380 6.266 11.185 -0.3490 -0.6450 0.4590 12ASP HA 163 6.384 6.171 11.134 3.4589 0.3357 -1.4954 12ASP CB 164 6.425 6.372 11.078 -0.0802 -0.2598 0.0783 12ASP HB1 165 6.401 6.474 11.114 0.0135 1.0486 -3.2243 12ASP HB2 166 6.534 6.374 11.059 0.2670 1.4975 1.9368 12ASP CG 167 6.348 6.351 10.950 0.0231 -0.3272 -0.8049 12ASP OD1 168 6.312 6.238 10.914 0.0350 -0.2482 -0.1179 12ASP OD2 169 6.338 6.453 10.880 0.2798 -0.4198 0.0014 12ASP C 170 6.494 6.254 11.292 -0.0565 0.1802 -0.3906 12ASP O 171 6.609 6.295 11.272 -0.3496 0.3711 -0.0045 13CYS N 172 6.448 6.197 11.410 0.1960 0.2381 0.4960 13CYS HN 173 6.358 6.161 11.431 0.2005 1.1743 2.3869 13CYS CA 174 6.538 6.199 11.520 0.1161 -0.7953 -0.4051 13CYS HA 175 6.606 6.282 11.506 -2.1147 1.2326 0.1488 13CYS CB 176 6.464 6.238 11.657 0.3579 0.6941 -0.6399 13CYS HB1 177 6.394 6.325 11.654 0.4714 0.8563 0.6082 13CYS HB2 178 6.388 6.157 11.661 -0.5780 1.4733 -1.8090 13CYS SG 179 6.578 6.269 11.798 -0.0449 -0.4604 -0.3652 13CYS C 180 6.613 6.064 11.539 -0.0857 -0.7008 0.6351 13CYS O 181 6.562 5.964 11.583 0.1171 0.2084 0.7393 14LYS N 182 6.747 6.064 11.516 0.2116 0.2936 0.5111 14LYS HN 183 6.781 6.151 11.481 0.1958 -0.3715 -1.2770 14LYS CA 184 6.842 5.960 11.557 0.0370 0.1423 0.6660 14LYS HA 185 6.789 5.875 11.598 1.4661 -1.0060 0.2622 14LYS CB 186 6.922 5.896 11.433 0.2519 0.2866 -0.8170 14LYS HB1 187 6.975 5.804 11.465 -0.7486 0.8886 3.1848 14LYS HB2 188 6.840 5.859 11.368 -1.2506 -1.5307 1.8983 14LYS CG 189 7.023 5.992 11.368 0.1437 0.2337 0.0434 14LYS HG1 190 7.099 6.016 11.445 -0.3115 -2.0761 1.2853 14LYS HG2 191 6.963 6.083 11.346 -0.7768 -0.5518 -0.7649 14LYS CD 192 7.085 5.930 11.241 0.0007 -0.5091 0.7106 14LYS HD1 193 7.009 5.860 11.198 0.3397 0.5540 -1.7627 14LYS HD2 194 7.173 5.865 11.260 0.2313 -0.7221 -0.9512 14LYS CE 195 7.129 6.029 11.133 0.2721 -0.2862 0.4132 14LYS HE1 196 7.050 6.080 11.074 1.8351 -0.8578 -2.3732 14LYS HE2 197 7.189 5.981 11.052 0.5436 0.8429 -0.0825 14LYS NZ 198 7.222 6.126 11.183 -0.2765 -0.2629 -0.1532 14LYS HZ1 199 7.274 6.082 11.262 0.3322 -1.8469 -1.3770 14LYS HZ2 200 7.299 6.159 11.122 1.6862 1.5228 3.0598 14LYS HZ3 201 7.178 6.213 11.220 2.3934 1.4595 -0.7757 14LYS C 202 6.953 6.006 11.646 -0.4227 -0.6303 0.4943 14LYS O 203 7.048 5.930 11.674 -0.6998 -0.0429 -0.3337 15THR N 204 6.950 6.132 11.698 0.4113 0.3904 0.2128 15THR HN 205 6.865 6.183 11.683 -1.5759 -2.3367 1.3670 15THR CA 206 7.044 6.178 11.794 -0.3032 -0.2089 -0.6718 15THR HA 207 7.143 6.151 11.761 -0.3398 0.8641 -1.7647 15THR CB 208 7.049 6.325 11.801 0.2792 -0.0371 0.7657 15THR HB 209 6.948 6.365 11.824 -0.5132 -2.6142 2.0964 15THR OG1 210 7.084 6.386 11.674 0.1201 0.1238 0.3081 15THR HG1 211 7.069 6.316 11.610 -0.1615 0.3022 0.1811 15THR CG2 212 7.140 6.378 11.914 0.5254 -0.4656 0.4349 15THR HG21 213 7.140 6.489 11.925 -1.5757 -0.3382 -0.4540 15THR HG22 214 7.109 6.336 12.012 0.6236 -0.7567 0.3423 15THR HG23 215 7.243 6.341 11.894 1.1742 0.5372 1.7231 15THR C 216 7.008 6.124 11.933 1.0192 0.6305 -0.5034 15THR O 217 6.896 6.119 11.985 -0.0061 0.2863 -0.5610 16ALA N 218 7.112 6.065 11.994 0.2899 0.3357 0.6462 16ALA HN 219 7.205 6.061 11.957 0.3079 2.6296 0.3101 16ALA CA 220 7.102 5.960 12.095 -0.1285 -0.7005 0.3979 16ALA HA 221 7.005 5.952 12.141 -0.7389 -1.4262 -0.9788 16ALA CB 222 7.134 5.828 12.022 0.0501 -0.5000 -0.1520 16ALA HB1 223 7.067 5.837 11.934 -0.6348 -1.9429 0.1940 16ALA HB2 224 7.231 5.807 11.972 -1.0553 0.0073 -2.6482 16ALA HB3 225 7.099 5.740 12.080 3.5960 -2.9174 -1.3192 16ALA C 226 7.195 5.986 12.216 -0.0889 0.2126 -0.1799 16ALA O 227 7.313 6.013 12.200 0.7440 0.2973 -0.3844 17VAL N 228 7.136 5.992 12.342 -0.0681 -0.5162 0.0028 17VAL HN 229 7.039 5.974 12.358 -0.2700 -1.7683 -2.2393 17VAL CA 230 7.206 6.029 12.466 0.0685 -0.4468 0.5163 17VAL HA 231 7.314 6.027 12.463 0.1320 1.7659 -1.3806 17VAL CB 232 7.172 6.172 12.502 -0.3068 0.7653 0.4541 17VAL HB 233 7.187 6.232 12.410 1.1684 -1.5173 -0.8980 17VAL CG1 234 7.019 6.186 12.533 -0.1280 -0.1153 0.5259 17VAL HG11 235 6.997 6.293 12.555 0.6798 -0.3089 2.5118 17VAL HG12 236 6.968 6.160 12.438 0.6500 0.8785 -0.1870 17VAL HG13 237 6.992 6.128 12.624 -1.4438 2.3139 1.7977 17VAL CG2 238 7.259 6.226 12.609 -0.4956 0.4617 -0.7595 17VAL HG21 239 7.366 6.218 12.579 -0.2668 1.1271 -0.1687 17VAL HG22 240 7.233 6.332 12.631 0.4589 0.4786 0.3969 17VAL HG23 241 7.239 6.180 12.709 -2.7936 -1.1110 -1.8608 17VAL C 242 7.168 5.942 12.579 -0.1863 0.4922 -0.0340 17VAL O 243 7.068 5.876 12.570 0.1145 -0.2010 -0.3144 18ASN N 244 7.257 5.922 12.679 0.2598 -0.2916 -0.6621 18ASN HN 245 7.339 5.979 12.683 -1.4533 2.2863 0.6391 18ASN CA 246 7.213 5.864 12.805 -0.2258 -0.0905 0.0973 18ASN HA 247 7.175 5.766 12.780 1.7701 -0.4170 -1.9910 18ASN CB 248 7.325 5.834 12.894 -0.9085 -0.3494 -0.1762 18ASN HB1 249 7.392 5.921 12.914 -0.4892 -0.3616 -1.4383 18ASN HB2 250 7.300 5.808 12.999 -1.3029 -0.5070 -0.3079 18ASN CG 251 7.416 5.716 12.838 0.4802 0.5132 -0.4390 18ASN OD1 252 7.393 5.596 12.861 -0.4580 -0.4503 -0.3542 18ASN ND2 253 7.521 5.761 12.774 -0.0805 0.0761 -0.1281 18ASN HD22 254 7.525 5.858 12.753 -0.3667 0.5255 1.7324 18ASN C 255 7.112 5.951 12.887 0.0545 0.3026 0.3707 18ASN O 256 7.148 6.068 12.911 -0.1542 0.0794 0.0027 19CYS N 257 6.988 5.893 12.922 -0.4830 -0.0009 -0.2133 19CYS HN 258 6.976 5.795 12.916 0.2352 -0.1967 1.1767 19CYS CA 259 6.892 5.964 13.007 1.2146 -0.0897 -0.6115 19CYS HA 260 6.864 6.051 12.949 0.5031 -0.5601 -0.9956 19CYS CB 261 6.762 5.889 13.047 -0.2026 0.2286 -0.1816 19CYS HB1 262 6.797 5.804 13.108 -0.1107 1.0637 0.9534 19CYS HB2 263 6.699 5.940 13.123 0.3520 -0.3154 0.6532 19CYS SG 264 6.661 5.829 12.904 -0.2291 0.2072 0.3229 19CYS C 265 6.954 6.021 13.134 -0.0183 0.3801 0.8612 19CYS O 266 7.034 5.960 13.198 -0.0491 -0.1996 0.1149 20SER N 267 6.912 6.147 13.168 0.1656 -0.3666 -0.0575 20SER HN 268 6.840 6.196 13.119 0.0247 -1.4005 -0.9343 20SER CA 269 6.977 6.226 13.270 -0.3838 0.7937 -0.4197 20SER HA 270 7.078 6.189 13.267 -0.2992 0.9927 -3.8866 20SER CB 271 6.972 6.382 13.230 -0.7409 0.4252 -0.0983 20SER HB1 272 7.032 6.446 13.299 -1.0979 2.4563 -1.5720 20SER HB2 273 7.020 6.391 13.131 1.9265 -3.9243 0.5256 20SER OG 274 6.846 6.443 13.241 0.9651 0.3332 -0.1278 20SER HG1 275 6.807 6.440 13.153 1.4596 1.9654 -0.4267 20SER C 276 6.929 6.185 13.405 0.3970 -0.2938 -0.4114 20SER O 277 6.847 6.097 13.425 -0.1038 -0.1303 0.4397 21SER N 278 6.971 6.252 13.512 0.1751 -0.2413 0.2798 21SER HN 279 7.015 6.339 13.491 0.4534 -0.5841 -0.5795 21SER CA 280 6.933 6.246 0.061 -0.3969 0.0236 0.1253 21SER HA 281 6.973 6.148 0.079 -1.5376 -0.5228 -0.2226 21SER CB 282 7.018 6.348 0.139 -0.6019 0.1631 -0.0115 21SER HB1 283 7.120 6.331 0.100 -0.2376 -0.6940 1.2499 21SER HB2 284 6.975 6.449 0.122 -2.8285 -0.6984 0.1844 21SER OG 285 7.023 6.324 0.280 0.2484 0.0978 -0.2895 21SER HG1 286 7.022 6.229 0.292 1.4365 0.1855 0.8217 21SER C 287 6.784 6.241 0.093 -0.0969 -0.4871 0.7175 21SER O 288 6.709 6.336 0.061 -0.5738 0.2969 -0.1052 22ASP N 289 6.738 6.132 0.158 0.0533 -0.0077 -0.5949 22ASP HN 290 6.793 6.051 0.177 -1.7892 -0.5476 3.6793 22ASP CA 291 6.601 6.116 0.198 0.6189 -0.4560 0.2844 22ASP HA 292 6.596 6.026 0.258 0.0913 0.4082 1.5897 22ASP CB 293 6.551 6.231 0.295 -0.2585 -0.3800 0.1145 22ASP HB1 294 6.575 6.327 0.245 -2.6281 0.2546 0.0826 22ASP HB2 295 6.440 6.229 0.304 -0.3118 -0.8377 -0.5871 22ASP CG 296 6.624 6.225 0.428 0.7883 -0.2918 0.3519 22ASP OD1 297 6.637 6.333 0.492 0.0947 -0.3232 0.3093 22ASP OD2 298 6.642 6.117 0.487 -0.1646 0.2992 0.6211 22ASP C 299 6.502 6.089 0.091 0.5601 0.0667 0.0168 22ASP O 300 6.380 6.108 0.098 0.1608 -0.3757 0.1087 23PHE N 301 6.545 6.026 13.561 0.0662 0.0660 -0.1541 23PHE HN 302 6.643 6.008 13.550 0.3501 1.7273 -0.7303 23PHE CA 303 6.456 5.978 13.461 0.5850 0.4095 0.2988 23PHE HA 304 6.351 5.992 13.479 -0.2416 -0.3006 -3.1946 23PHE CB 305 6.483 6.035 13.318 -0.5038 -0.0990 0.5144 23PHE HB1 306 6.594 6.038 13.303 -0.3121 0.8615 1.9625 23PHE HB2 307 6.435 5.972 13.239 -0.5648 0.2102 0.3039 23PHE CG 308 6.444 6.184 13.301 0.2698 0.1075 0.8486 23PHE CD1 309 6.313 6.219 13.322 0.1339 -0.8883 0.1342 23PHE HD1 310 6.242 6.141 13.348 0.7594 -0.9445 1.8339 23PHE CE1 311 6.278 6.359 13.335 -0.0730 0.2160 -0.1636 23PHE HE1 312 6.176 6.386 13.356 -0.1493 -0.3262 0.1824 23PHE CZ 313 6.372 6.461 13.305 -0.0008 -0.2973 -0.6825 23PHE HZ 314 6.342 6.565 13.305 0.6948 -0.0932 -0.7702 23PHE CD2 315 6.538 6.282 13.272 -0.2232 -0.2964 0.3950 23PHE HD2 316 6.641 6.259 13.249 0.1611 1.4909 0.2037 23PHE CE2 317 6.507 6.427 13.274 0.2034 -0.0755 -0.3858 23PHE HE2 318 6.586 6.497 13.248 -1.4360 2.0482 0.0734 23PHE C 319 6.485 5.832 13.449 -0.4737 0.0650 0.1111 23PHE O 320 6.602 5.799 13.432 -0.1526 0.0032 0.6851 24ASP N 321 6.383 5.742 13.445 0.1322 -0.2724 -0.5286 24ASP HN 322 6.289 5.771 13.462 0.3812 -0.0151 0.5151 24ASP CA 323 6.399 5.600 13.446 0.6712 -0.1161 -0.4497 24ASP HA 324 6.504 5.576 13.432 0.9945 1.0298 -0.1153 24ASP CB 325 6.364 5.528 -0.002 -0.2697 -0.0319 0.4053 24ASP HB1 326 6.369 5.417 -0.005 0.2982 0.0051 -0.0205 24ASP HB2 327 6.436 5.558 0.076 -2.6343 -0.4718 2.9340 24ASP CG 328 6.233 5.570 0.056 -0.2961 0.1813 0.2813 24ASP OD1 329 6.151 5.629 13.573 -0.0186 0.6701 -0.6185 24ASP OD2 330 6.213 5.543 0.182 -0.3507 0.4731 -0.5688 24ASP C 331 6.334 5.525 13.337 -0.7520 0.4035 0.1111 24ASP O 332 6.352 5.405 13.326 -0.3579 0.1798 -0.4292 25ALA N 333 6.274 5.598 13.241 -0.0822 0.4640 -0.0328 25ALA HN 334 6.269 5.696 13.261 -1.9838 0.8990 -2.1346 25ALA CA 335 6.223 5.552 13.117 0.4754 -0.6208 -0.2104 25ALA HA 336 6.291 5.472 13.089 -0.6004 -1.0079 -1.8760 25ALA CB 337 6.070 5.524 13.141 -1.6539 -0.3717 0.0452 25ALA HB1 338 6.057 5.450 13.222 0.0471 -2.4350 -1.4633 25ALA HB2 339 6.007 5.616 13.143 0.3865 1.1190 -0.2281 25ALA HB3 340 6.024 5.478 13.051 0.2213 -1.1716 -0.5411 25ALA C 341 6.243 5.661 13.010 0.3843 -0.1153 -0.4346 25ALA O 342 6.300 5.768 13.037 0.0504 -0.1382 -0.4231 26CYS N 343 6.197 5.629 12.895 -0.4484 0.4666 0.0597 26CYS HN 344 6.145 5.544 12.889 0.6265 -0.1793 -0.5608 26CYS CA 345 6.211 5.706 12.778 -0.0622 0.2973 -0.7300 26CYS HA 346 6.246 5.808 12.792 -0.8598 0.6685 -1.3058 26CYS CB 347 6.291 5.631 12.669 0.3750 0.2181 -0.1346 26CYS HB1 348 6.242 5.538 12.634 -0.0218 -0.0486 1.0530 26CYS HB2 349 6.306 5.700 12.583 0.5603 -0.1356 -0.3850 26CYS SG 350 6.459 5.587 12.727 0.7113 -0.2047 -0.0338 26CYS C 351 6.068 5.728 12.725 -0.3165 0.1315 -0.4243 26CYS O 352 5.980 5.656 12.764 -0.1835 1.0360 -0.1964 27LEU N 353 6.046 5.830 12.643 0.3365 0.0713 0.0558 27LEU HN 354 6.118 5.891 12.611 1.2107 -1.6983 -1.5845 27LEU CA 355 5.913 5.861 12.591 0.4246 0.3693 0.2008 27LEU HA 356 5.852 5.773 12.585 4.2688 -2.4803 -0.9877 27LEU CB 357 5.853 5.979 12.674 -0.2872 0.6512 -0.1084 27LEU HB1 358 5.925 6.064 12.674 1.4592 -0.7564 0.2200 27LEU HB2 359 5.849 5.946 12.779 2.1724 1.3093 0.2761 27LEU CG 360 5.718 6.024 12.639 0.2005 0.3367 0.0292 27LEU HG 361 5.710 6.026 12.528 0.4555 -0.3141 -0.0070 27LEU CD1 362 5.608 5.937 12.701 -0.2466 0.1525 0.3511 27LEU HD11 363 5.603 5.947 12.812 -0.7077 -1.1826 0.4689 27LEU HD12 364 5.507 5.969 12.668 -0.8018 -0.2852 1.5764 27LEU HD13 365 5.628 5.829 12.686 -1.5270 -0.2775 1.5058 27LEU CD2 366 5.689 6.170 12.667 -0.5272 -0.0075 0.5769 27LEU HD21 367 5.675 6.173 12.777 -0.8569 2.0984 0.5142 27LEU HD22 368 5.772 6.238 12.639 0.7949 -1.4035 0.9828 27LEU HD23 369 5.592 6.211 12.631 -0.3580 0.2266 0.3809 27LEU C 370 5.914 5.901 12.445 -0.1870 0.1136 0.2064 27LEU O 371 6.007 5.961 12.392 0.1536 0.1830 0.2460 28ILE N 372 5.815 5.851 12.372 0.3802 0.3681 0.0384 28ILE HN 373 5.744 5.796 12.416 0.4552 -0.7792 -1.2142 28ILE CA 374 5.787 5.866 12.228 -1.1852 -0.1330 0.2620 28ILE HA 375 5.845 5.943 12.178 1.9371 -1.9921 0.7160 28ILE CB 376 5.809 5.743 12.147 0.1713 0.6014 0.0221 28ILE HB 377 5.915 5.725 12.118 -0.7926 -2.8093 -1.9631 28ILE CG2 378 5.764 5.617 12.224 0.3399 0.5786 -0.1988 28ILE HG21 379 5.673 5.644 12.282 1.2845 -0.0140 1.6195 28ILE HG22 380 5.760 5.525 12.161 2.6122 -0.0369 0.4700 28ILE HG23 381 5.843 5.593 12.298 0.7986 -3.3343 -1.7065 28ILE CG1 382 5.731 5.735 12.010 -0.0670 -0.1833 -0.0049 28ILE HG11 383 5.621 5.732 12.025 -0.4634 0.5991 -2.3662 28ILE HG12 384 5.760 5.635 11.972 0.9146 -0.3714 1.1880 28ILE CD 385 5.774 5.835 11.899 0.6256 -0.4879 -0.1587 28ILE HD1 386 5.700 5.816 11.818 -1.0731 -0.7698 1.3875 28ILE HD2 387 5.761 5.942 11.925 -1.1193 -0.7106 0.0219 28ILE HD3 388 5.873 5.813 11.854 0.3155 -1.8115 -0.2238 28ILE C 389 5.646 5.916 12.234 0.1080 -0.1520 0.7117 28ILE O 390 5.555 5.853 12.283 -0.6710 0.8587 -0.1133 29THR N 391 5.630 6.042 12.191 -0.2294 -0.5714 -0.1645 29THR HN 392 5.703 6.096 12.151 -0.0093 0.0355 1.0139 29THR CA 393 5.499 6.103 12.210 0.3933 0.1684 0.6620 29THR HA 394 5.423 6.026 12.215 0.9865 -0.4024 1.0832 29THR CB 395 5.484 6.199 12.322 0.4739 0.6832 -0.0216 29THR HB 396 5.578 6.251 12.350 -0.0522 0.5259 2.2489 29THR OG1 397 5.441 6.129 12.445 0.0983 -0.4919 -0.1539 29THR HG1 398 5.522 6.086 12.471 0.7950 1.0003 0.2446 29THR CG2 399 5.377 6.306 12.288 -0.0993 -0.2901 0.2763 29THR HG21 400 5.284 6.251 12.260 -0.8512 0.9610 0.2207 29THR HG22 401 5.343 6.354 12.383 -2.2586 -0.5740 -0.2896 29THR HG23 402 5.412 6.374 12.207 0.2226 0.0503 0.6954 29THR C 403 5.466 6.163 12.074 0.2194 -0.1521 -0.2275 29THR O 404 5.549 6.236 12.024 -0.5193 -0.1434 -0.0176 30LYS N 405 5.341 6.139 12.023 0.3981 -0.2556 -0.1202 30LYS HN 406 5.280 6.079 12.075 1.3198 -0.6701 0.5219 30LYS CA 407 5.301 6.193 11.885 0.2933 0.0901 -0.3485 30LYS HA 408 5.384 6.249 11.844 0.3021 -0.0658 -0.5448 30LYS CB 409 5.267 6.073 11.789 0.1558 -0.3243 -0.0973 30LYS HB1 410 5.220 5.992 11.847 -0.2760 -0.9537 -1.2888 30LYS HB2 411 5.197 6.114 11.713 -1.2787 -0.5187 1.0780 30LYS CG 412 5.390 6.023 11.711 0.6981 -0.1080 0.1944 30LYS HG1 413 5.472 5.995 11.781 -1.1847 -0.2877 2.4649 30LYS HG2 414 5.441 6.105 11.656 0.0838 -0.2057 -0.5367 30LYS CD 415 5.352 5.911 11.611 -0.4294 0.4348 -0.6630 30LYS HD1 416 5.324 5.823 11.674 5.0229 -0.4990 0.9905 30LYS HD2 417 5.443 5.873 11.558 1.6694 2.7856 1.0358 30LYS CE 418 5.248 5.946 11.501 -0.7352 -0.4347 0.0870 30LYS HE1 419 5.291 6.034 11.450 -1.0749 0.9100 2.0344 30LYS HE2 420 5.154 5.993 11.536 -0.9442 -0.4542 -0.4366 30LYS NZ 421 5.221 5.839 11.407 -0.2502 0.3677 0.3498 30LYS HZ1 422 5.173 5.875 11.322 -0.2508 -0.3586 0.0328 30LYS HZ2 423 5.287 5.764 11.378 0.9935 1.3842 0.4801 30LYS HZ3 424 5.148 5.786 11.460 0.6155 -1.6822 -0.3759 30LYS C 425 5.176 6.284 11.906 -0.1111 0.2028 -0.2425 30LYS O 426 5.060 6.246 11.940 -0.1664 -0.0430 -0.4764 31ALA N 427 5.201 6.416 11.890 0.0282 -0.4391 -0.2885 31ALA HN 428 5.290 6.438 11.850 1.1780 -2.4528 1.0219 31ALA CA 429 5.101 6.518 11.900 0.0497 0.2600 0.1180 31ALA HA 430 5.012 6.466 11.933 0.5199 0.0857 1.1532 31ALA CB 431 5.138 6.630 12.000 -0.4240 0.5258 0.6906 31ALA HB1 432 5.146 6.588 12.102 -1.6854 1.7575 1.3302 31ALA HB2 433 5.240 6.666 11.975 0.1355 -0.4155 1.5558 31ALA HB3 434 5.066 6.715 11.994 1.1100 1.7919 -2.7318 31ALA C 435 5.063 6.580 11.763 -0.8331 -0.2955 0.4123 31ALA O 436 5.147 6.656 11.704 0.2215 -0.3618 0.1412 32GLY N 437 4.947 6.553 11.698 0.2084 0.0245 -0.1889 32GLY HN 438 4.878 6.491 11.735 -0.0166 -0.3322 -1.1767 32GLY CA 439 4.915 6.601 11.562 0.1508 0.7864 -0.8952 32GLY HA1 440 4.926 6.708 11.566 0.0013 0.8468 -1.8956 32GLY HA2 441 4.820 6.558 11.532 0.6108 -0.1067 -1.1316 32GLY C 442 5.002 6.543 11.460 -0.2481 -0.3501 0.0808 32GLY O 443 5.008 6.423 11.450 -0.0607 0.2797 0.0005 33LEU N 444 5.074 6.626 11.387 -0.0763 -0.0311 -0.7431 33LEU HN 445 5.063 6.725 11.391 1.5099 0.1604 -0.6078 33LEU CA 446 5.184 6.592 11.299 0.1955 -0.3829 0.1297 33LEU HA 447 5.179 6.492 11.259 3.3079 -0.5947 0.0248 33LEU CB 448 5.174 6.677 11.168 0.8425 0.4356 0.0957 33LEU HB1 449 5.254 6.644 11.099 0.2141 0.6209 -0.7393 33LEU HB2 450 5.182 6.786 11.188 -2.0295 1.1209 -1.8723 33LEU CG 451 5.033 6.668 11.107 -0.3100 0.1459 -0.5284 33LEU HG 452 4.960 6.699 11.185 0.5043 -1.1286 0.7961 33LEU CD1 453 5.028 6.756 10.987 0.6325 0.5666 0.6207 33LEU HD11 454 5.009 6.859 11.025 -0.7013 0.1990 1.0358 33LEU HD12 455 5.116 6.753 10.919 0.2059 2.5952 -0.0914 33LEU HD13 456 4.936 6.730 10.930 2.3924 -0.7257 -1.7792 33LEU CD2 457 5.000 6.525 11.059 -0.1455 -0.5082 0.2748 33LEU HD21 458 4.915 6.516 10.987 0.3427 0.9715 -0.5301 33LEU HD22 459 5.081 6.474 11.001 -0.0452 -0.9717 0.8170 33LEU HD23 460 4.992 6.456 11.145 0.6322 -0.4616 0.3960 33LEU C 461 5.325 6.603 11.355 -0.4765 1.0230 -0.4391 33LEU O 462 5.417 6.553 11.295 0.4647 0.4784 -0.1771 34GLN N 463 5.334 6.648 11.481 -0.2316 -0.1320 -0.3169 34GLN HN 464 5.247 6.666 11.527 -1.8274 -1.2405 -2.7158 34GLN CA 465 5.460 6.655 11.543 0.3944 -0.4089 0.2309 34GLN HA 466 5.536 6.661 11.467 -1.3358 -1.3916 -1.6688 34GLN CB 467 5.476 6.781 11.632 0.1380 -0.9433 0.1203 34GLN HB1 468 5.384 6.803 11.689 -0.1134 1.1856 -1.0185 34GLN HB2 469 5.557 6.772 11.708 1.0305 1.8934 -0.4019 34GLN CG 470 5.535 6.904 11.564 -0.0443 -0.0906 0.7502 34GLN HG1 471 5.559 6.987 11.635 -0.1549 0.0031 0.6800 34GLN HG2 472 5.635 6.877 11.525 -0.7122 -0.6768 -0.6100 34GLN CD 473 5.448 6.964 11.449 0.2856 0.0779 -0.1205 34GLN OE1 474 5.463 6.936 11.330 0.1205 -0.0579 -0.7962 34GLN NE2 475 5.338 7.034 11.494 -0.7427 -0.0854 0.6103 34GLN HE21 476 5.311 7.045 11.590 -1.9527 -1.1126 0.4146 34GLN HE22 477 5.296 7.085 11.419 -0.0921 -1.0956 -0.4821 34GLN C 478 5.493 6.538 11.626 -0.5360 0.9516 -0.6759 34GLN O 479 5.413 6.483 11.698 -0.7533 0.1409 0.1934 35VAL N 480 5.626 6.498 11.625 0.3900 -0.0537 0.7984 35VAL HN 481 5.682 6.537 11.552 -2.0580 0.1520 -1.0773 35VAL CA 482 5.683 6.394 11.709 0.2033 0.1650 0.2170 35VAL HA 483 5.601 6.353 11.766 -1.0147 1.6915 -0.3751 35VAL CB 484 5.750 6.288 11.630 0.0419 -0.4041 -0.7641 35VAL HB 485 5.837 6.328 11.574 -0.2096 0.5899 -0.4702 35VAL CG1 486 5.805 6.174 11.714 -0.1178 -0.1096 -0.3952 35VAL HG11 487 5.716 6.136 11.769 -1.5589 1.0251 -1.8482 35VAL HG12 488 5.836 6.091 11.647 -2.4683 -0.5925 -0.9948 35VAL HG13 489 5.885 6.211 11.781 -0.6405 1.8404 -0.7564 35VAL CG2 490 5.665 6.230 11.517 -0.0720 -0.2173 -0.1900 35VAL HG21 491 5.727 6.149 11.471 -1.6838 -0.7463 -1.5402 35VAL HG22 492 5.564 6.196 11.547 -0.3140 0.1303 -0.6005 35VAL HG23 493 5.656 6.305 11.435 0.4889 -2.4215 -2.4042 35VAL C 494 5.790 6.451 11.812 -0.4965 0.0346 -0.4059 35VAL O 495 5.886 6.525 11.786 0.4163 -0.4289 0.4799 36TYR N 496 5.773 6.416 11.939 0.5893 0.0975 0.2039 36TYR HN 497 5.692 6.366 11.968 2.1300 -2.2232 0.8575 36TYR CA 498 5.863 6.451 12.052 -0.7831 -0.2926 1.1993 36TYR HA 499 5.933 6.531 12.030 1.0349 -1.8166 1.2164 36TYR CB 500 5.791 6.505 12.181 0.3691 0.2963 -0.4549 36TYR HB1 501 5.744 6.415 12.224 0.0644 -1.8906 -4.8507 36TYR HB2 502 5.871 6.552 12.242 0.0605 0.8777 -0.4946 36TYR CG 503 5.690 6.616 12.160 0.5391 -0.4743 -0.2898 36TYR CD1 504 5.681 6.695 12.041 0.0486 1.0596 -0.4081 36TYR HD1 505 5.754 6.668 11.966 0.5813 1.3953 -0.0214 36TYR CE1 506 5.577 6.785 12.028 0.3865 0.3162 0.0523 36TYR HE1 507 5.571 6.839 11.935 1.9319 0.9802 0.3007 36TYR CZ 508 5.474 6.807 12.125 -0.8142 0.0099 0.6562 36TYR OH 509 5.377 6.909 12.089 0.3889 0.0500 -0.0167 36TYR HH 510 5.427 6.966 12.030 1.5422 -1.6874 -0.8210 36TYR CD2 511 5.589 6.627 12.258 0.2944 -0.3487 0.1069 36TYR HD2 512 5.575 6.569 12.348 -0.0882 0.6150 0.6927 36TYR CE2 513 5.489 6.725 12.239 0.6901 0.8449 -0.0586 36TYR HE2 514 5.418 6.738 12.319 -1.2668 0.9602 -1.7386 36TYR C 515 5.940 6.322 12.088 -0.3397 0.1559 0.0391 36TYR O 516 5.882 6.216 12.093 0.0965 0.7782 0.4533 37ASN N 517 6.073 6.325 12.110 1.2057 0.5699 -0.2796 37ASN HN 518 6.110 6.416 12.092 0.2132 1.3482 1.4024 37ASN CA 519 6.147 6.216 12.170 -0.1572 -0.0738 -0.0699 37ASN HA 520 6.077 6.137 12.196 0.0192 0.1027 0.9889 37ASN CB 521 6.250 6.162 12.068 -0.9985 0.0507 -0.7972 37ASN HB1 522 6.314 6.247 12.038 0.1921 -0.5400 -0.0249 37ASN HB2 523 6.307 6.076 12.111 -0.6963 -0.7217 -2.6766 37ASN CG 524 6.189 6.120 11.935 0.0158 -0.3814 -0.1744 37ASN OD1 525 6.204 6.185 11.832 -0.4440 -0.0320 0.1000 37ASN ND2 526 6.103 6.022 11.940 0.2241 0.8491 -0.0371 37ASN HD21 527 6.104 5.963 12.021 -2.0099 0.6434 -0.0892 37ASN HD22 528 6.064 5.990 11.854 -0.3992 0.8391 0.2437 37ASN C 529 6.227 6.267 12.285 -0.5681 0.5012 0.1020 37ASN O 530 6.316 6.349 12.272 0.5294 -0.5382 -0.8017 38LYS N 531 6.205 6.216 12.412 0.7630 -0.0004 -0.1030 38LYS HN 532 6.126 6.155 12.414 -0.0399 1.0217 0.6112 38LYS CA 533 6.279 6.257 12.527 -0.4225 -0.0103 -0.1302 38LYS HA 534 6.381 6.270 12.495 -0.6077 -1.8591 -1.7046 38LYS CB 535 6.230 6.395 12.587 -0.4276 0.7063 -0.3916 38LYS HB1 536 6.274 6.480 12.532 1.1249 0.4753 0.4511 38LYS HB2 537 6.276 6.409 12.687 -1.1733 -0.1188 0.0902 38LYS CG 538 6.079 6.412 12.605 -0.2639 -0.0376 0.6262 38LYS HG1 539 6.038 6.351 12.688 -2.5122 2.9866 1.9692 38LYS HG2 540 6.027 6.390 12.509 -1.0374 -1.6116 1.3767 38LYS CD 541 6.055 6.558 12.652 0.9737 0.3174 -0.1382 38LYS HD1 542 6.104 6.572 12.751 -1.2856 0.8154 0.9678 38LYS HD2 543 5.947 6.560 12.675 0.9654 -0.2740 -0.1056 38LYS CE 544 6.080 6.670 12.556 -0.7608 0.7138 0.3986 38LYS HE1 545 6.006 6.665 12.474 3.0019 -0.7042 -3.2829 38LYS HE2 546 6.181 6.663 12.510 -0.6798 -1.7430 0.8213 38LYS NZ 547 6.075 6.800 12.624 -0.2384 -0.2735 -0.3717 38LYS HZ1 548 6.127 6.882 12.587 -0.1617 0.3163 0.9843 38LYS HZ2 549 5.977 6.833 12.620 -0.2869 -0.4880 -3.1345 38LYS HZ3 550 6.096 6.787 12.725 2.5909 0.3829 -0.7962 38LYS C 551 6.284 6.150 12.635 -0.3809 -0.1884 -0.8974 38LYS O 552 6.222 6.047 12.627 0.1185 -0.0664 0.3697 39CYS N 553 6.362 6.159 12.737 -0.2862 0.1775 -0.5526 39CYS HN 554 6.435 6.226 12.745 1.2229 -0.9293 -3.4642 39CYS CA 555 6.347 6.080 12.855 0.1951 -0.6078 0.3015 39CYS HA 556 6.322 5.981 12.818 0.9001 -0.4983 -0.4937 39CYS CB 557 6.477 6.077 12.931 -0.3346 0.7154 0.0643 39CYS HB1 558 6.514 6.180 12.954 0.0003 0.1952 2.0785 39CYS HB2 559 6.473 6.017 13.024 -2.8725 -0.6097 -0.8340 39CYS SG 560 6.610 6.013 12.821 -0.0219 -0.2327 0.2555 39CYS C 561 6.247 6.127 12.953 -1.4258 -0.0351 0.0623 39CYS O 562 6.217 6.246 12.965 -0.4497 0.4233 -0.4697 40TRP N 563 6.179 6.039 13.033 -0.4569 0.2626 0.4853 40TRP HN 564 6.205 5.943 13.028 0.5864 0.5935 -1.6861 40TRP CA 565 6.060 6.067 13.114 0.3138 0.4358 -0.5558 40TRP HA 566 6.066 6.170 13.146 -1.7546 0.2177 0.7732 40TRP CB 567 5.936 6.030 13.023 -0.6601 0.4783 -0.3163 40TRP HB1 568 5.951 6.072 12.921 -0.8806 -1.6847 -1.3008 40TRP HB2 569 5.927 5.919 13.014 -1.5023 0.4225 0.9676 40TRP CG 570 5.801 6.076 13.069 -0.4746 0.2908 -0.0670 40TRP CD1 571 5.706 5.996 13.122 -0.1701 0.2161 -0.0956 40TRP HD1 572 5.723 5.894 13.153 1.5098 0.8126 1.0875 40TRP NE1 573 5.600 6.083 13.167 -0.2428 -0.5138 1.2430 40TRP HE1 574 5.521 6.058 13.219 -1.8970 -1.3884 -1.4744 40TRP CE2 575 5.624 6.208 13.119 -0.8512 0.1426 0.6779 40TRP CD2 576 5.750 6.209 13.059 -0.3985 0.0916 -0.3305 40TRP CE3 577 5.807 6.322 13.004 0.7014 0.0691 0.2847 40TRP HE3 578 5.910 6.319 12.971 1.5998 1.1818 2.7287 40TRP CZ3 579 5.736 6.443 13.018 -0.4016 0.0235 -0.5511 40TRP HZ3 580 5.779 6.531 12.973 0.3884 -0.1279 -0.1184 40TRP CZ2 581 5.564 6.328 13.142 -0.6676 0.0284 0.0458 40TRP HZ2 582 5.473 6.343 13.198 -1.0825 -0.4696 -0.4800 40TRP CH2 583 5.616 6.447 13.088 -0.2167 0.5693 0.5975 40TRP HH2 584 5.565 6.543 13.093 0.6260 1.0200 0.7336 40TRP C 585 6.050 5.983 13.241 -0.8719 -0.2618 -0.3333 40TRP O 586 6.117 5.880 13.249 -0.1250 0.4736 -0.4144 41LYS N 587 5.973 6.023 13.345 0.0185 0.3382 -0.8360 41LYS HN 588 5.912 6.102 13.345 0.0140 0.3706 0.6615 41LYS CA 589 5.964 5.942 13.468 -0.2201 0.6054 0.7863 41LYS HA 590 6.056 5.888 13.487 -0.6900 0.1736 1.9569 41LYS CB 591 5.942 6.039 0.004 0.0232 -0.2278 0.6605 41LYS HB1 592 5.846 6.089 -0.024 -1.2831 -1.9522 1.8547 41LYS HB2 593 5.937 5.971 0.091 -3.6113 -1.6876 -0.4770 41LYS CG 594 6.059 6.140 13.607 -0.3017 -0.1913 -0.5595 41LYS HG1 595 6.058 6.200 13.514 -1.0242 -0.3186 -0.6422 41LYS HG2 596 6.157 6.089 13.605 0.0528 0.2768 1.7205 41LYS CD 597 6.041 6.239 0.136 -0.4005 0.2400 0.8434 41LYS HD1 598 5.951 6.304 0.126 1.2726 2.4733 -0.8932 41LYS HD2 599 6.128 6.308 0.135 -0.4428 0.3366 -1.3071 41LYS CE 600 6.050 6.166 0.269 0.3175 -0.9002 0.0751 41LYS HE1 601 5.968 6.098 0.299 -0.4810 -0.4887 -1.0786 41LYS HE2 602 6.042 6.243 0.349 -3.2577 -0.1547 -0.7973 41LYS NZ 603 6.173 6.090 0.281 -0.0991 -0.4804 -0.4797 41LYS HZ1 604 6.154 5.996 0.241 -1.2138 -1.1516 1.4495 41LYS HZ2 605 6.250 6.139 0.232 1.9128 -3.6702 -0.8021 41LYS HZ3 606 6.197 6.070 0.380 -3.2642 0.5318 0.6443 41LYS C 607 5.858 5.838 13.446 0.1757 -0.5201 0.5797 41LYS O 608 5.740 5.868 13.419 -0.2211 -0.6268 0.6272 42PHE N 609 5.888 5.706 13.471 -0.3032 0.1058 0.1968 42PHE HN 610 5.979 5.681 13.504 0.6760 1.1731 -1.5683 42PHE CA 611 5.794 5.601 13.439 -1.2498 0.7367 0.0007 42PHE HA 612 5.771 5.604 13.334 2.9856 0.1025 -1.1517 42PHE CB 613 5.867 5.460 13.460 -0.0806 -0.8539 -0.1231 42PHE HB1 614 5.967 5.459 13.411 0.7356 0.5824 1.4047 42PHE HB2 615 5.884 5.443 13.568 -0.4230 0.1541 0.1002 42PHE CG 616 5.798 5.344 13.402 0.1112 -0.2280 -0.0433 42PHE CD1 617 5.752 5.334 13.272 0.6433 -0.7764 0.3067 42PHE HD1 618 5.767 5.415 13.202 -1.9620 -0.0955 0.4419 42PHE CE1 619 5.660 5.233 13.234 -0.5797 -0.3065 -0.1505 42PHE HE1 620 5.606 5.236 13.141 1.5334 -1.0281 -1.4677 42PHE CZ 621 5.645 5.124 13.317 0.3390 -0.2300 0.6944 42PHE HZ 622 5.590 5.039 13.278 2.1732 -1.0402 -0.2846 42PHE CD2 623 5.771 5.234 13.486 0.0236 0.4085 -0.0371 42PHE HD2 624 5.815 5.235 13.585 1.4073 0.4813 -0.6261 42PHE CE2 625 5.702 5.114 13.438 0.0830 0.1827 0.0196 42PHE HE2 626 5.689 5.029 13.503 -1.4189 -1.1956 -1.9601 42PHE C 627 5.659 5.606 13.518 0.5045 -0.3123 0.2326 42PHE O 628 5.557 5.577 13.456 0.0951 -0.5698 -0.0093 43GLU N 629 5.673 5.651 0.057 0.2380 0.2066 -0.0316 43GLU HN 630 5.767 5.663 0.089 0.1470 -0.3151 0.4405 43GLU CA 631 5.569 5.686 0.158 -0.0205 -0.3006 0.0307 43GLU HA 632 5.504 5.600 0.167 0.9381 -0.8574 2.3260 43GLU CB 633 5.635 5.699 0.298 0.4682 0.3313 0.6191 43GLU HB1 634 5.718 5.626 0.289 -0.5319 -1.0765 2.2944 43GLU HB2 635 5.566 5.673 0.381 -0.3449 0.2138 -0.0729 43GLU CG 636 5.708 5.831 0.328 0.4737 0.8097 0.3139 43GLU HG1 637 5.731 5.875 0.228 -1.4874 2.4741 0.5508 43GLU HG2 638 5.626 5.896 0.365 -1.7832 0.5231 -3.6481 43GLU CD 639 5.833 5.821 0.406 -0.5861 -0.1236 -0.3526 43GLU OE1 640 5.819 5.841 0.530 0.4745 -0.4025 -0.7373 43GLU OE2 641 5.939 5.789 0.342 0.1299 -0.0090 -0.5703 43GLU C 642 5.486 5.815 0.121 0.2624 -0.2509 -0.6204 43GLU O 643 5.386 5.848 0.183 0.3312 -0.9854 -0.2020 44HSD N 644 5.531 5.901 13.612 0.4881 -0.9857 -0.2638 44HSD HN 645 5.609 5.871 13.558 0.0627 -0.5618 -1.1355 44HSD CA 646 5.444 6.010 -0.027 0.0938 0.1139 0.1092 44HSD HA 647 5.370 6.050 0.040 0.4198 0.1611 0.4415 44HSD CB 648 5.536 6.132 13.540 -0.1351 -0.2903 -0.0044 44HSD HB1 649 5.480 6.218 13.498 -3.6425 -1.5442 1.7810 44HSD HB2 650 5.632 6.112 13.487 0.7964 -0.7561 1.7796 44HSD ND1 651 5.681 6.304 0.095 0.6814 0.5048 0.6170 44HSD HD1 652 5.707 6.370 0.024 1.2798 0.8492 1.1499 44HSD CG 653 5.590 6.197 0.086 0.4517 0.5764 -0.3464 44HSD CE1 654 5.703 6.326 0.222 -0.1087 0.3610 -0.0485 44HSD HE1 655 5.762 6.413 0.251 2.0316 -0.5283 -1.5311 44HSD NE2 656 5.634 6.242 0.304 0.2510 0.9017 -0.1923 44HSD CD2 657 5.561 6.161 0.214 0.1828 -0.7934 -0.2374 44HSD HD2 658 5.499 6.074 0.235 -0.9054 -0.2001 -0.8779 44HSD C 659 5.390 5.984 13.419 -0.3298 -0.3451 -0.7430 44HSD O 660 5.330 6.072 13.353 0.0917 0.5627 0.2151 45CYS N 661 5.409 5.862 13.365 0.2298 0.1232 0.3117 45CYS HN 662 5.457 5.787 13.411 -1.2969 -0.7710 0.5280 45CYS CA 663 5.359 5.812 13.237 0.2482 -0.1963 0.2669 45CYS HA 664 5.353 5.891 13.164 0.1909 -1.5492 -1.2755 45CYS CB 665 5.450 5.703 13.172 -0.1200 0.0415 -0.4475 45CYS HB1 666 5.541 5.728 13.231 -1.0627 -0.2263 1.2125 45CYS HB2 667 5.434 5.597 13.202 0.7540 -0.1739 -0.7174 45CYS SG 668 5.476 5.726 12.994 -0.7098 0.3266 0.1431 45CYS C 669 5.214 5.756 13.249 -0.4612 0.0300 -0.5228 45CYS O 670 5.191 5.633 13.256 0.3860 -0.2334 0.0101 46ASN N 671 5.117 5.849 13.254 0.1567 0.1211 0.0405 46ASN HN 672 5.142 5.944 13.272 -0.0309 0.3422 -0.8494 46ASN CA 673 4.970 5.828 13.252 -0.2530 0.0189 0.2301 46ASN HA 674 4.939 5.739 13.199 -2.9900 0.4288 1.0203 46ASN CB 675 4.915 5.830 13.388 -0.0313 0.1541 -0.4188 46ASN HB1 676 4.806 5.810 13.380 -0.2456 0.6451 1.0231 46ASN HB2 677 4.950 5.738 13.439 1.2574 1.3861 1.0360 46ASN CG 678 4.950 5.953 13.476 -0.1043 -0.0739 -0.3909 46ASN OD1 679 4.880 6.054 13.470 -0.2959 -0.2912 0.2610 46ASN ND2 680 5.049 5.942 13.565 0.5884 0.2828 -0.6457 46ASN HD21 681 5.116 5.868 13.565 0.9778 0.6199 0.5049 46ASN HD22 682 5.053 6.018 13.629 1.3434 -2.2823 2.6235 46ASN C 683 4.936 5.955 13.170 -0.2502 -0.3037 -0.8493 46ASN O 684 5.008 6.048 13.176 0.0905 0.3577 0.6415 47PHE N 685 4.823 5.951 13.095 -0.6375 -0.4012 0.1071 47PHE HN 686 4.768 5.871 13.118 0.3175 -0.9945 0.4004 47PHE CA 687 4.772 6.043 12.996 0.4099 0.2338 0.4690 47PHE HA 688 4.843 6.054 12.915 -0.8096 -0.4555 -0.7168 47PHE CB 689 4.641 5.996 12.932 -0.3426 0.2611 0.3137 47PHE HB1 690 4.669 5.901 12.881 1.4584 -0.5148 2.5988 47PHE HB2 691 4.564 5.974 13.008 0.3618 -1.0667 0.6821 47PHE CG 692 4.585 6.084 12.821 0.4040 0.3153 0.7995 47PHE CD1 693 4.633 6.063 12.691 0.6138 -0.1004 -0.4620 47PHE HD1 694 4.709 5.993 12.660 1.0099 0.2061 -0.1840 47PHE CE1 695 4.578 6.131 12.587 -0.1927 0.2244 -0.4391 47PHE HE1 696 4.599 6.096 12.487 -0.2301 -0.1542 -0.3171 47PHE CZ 697 4.481 6.231 12.609 0.0268 -0.2656 -0.0045 47PHE HZ 698 4.436 6.278 12.523 1.7575 -0.9046 -1.3204 47PHE CD2 699 4.488 6.185 12.840 -0.3698 0.8415 -0.1461 47PHE HD2 700 4.457 6.204 12.942 -2.1994 -0.7981 -0.3480 47PHE CE2 701 4.437 6.266 12.739 0.5469 0.1718 -0.4934 47PHE HE2 702 4.359 6.338 12.758 -0.3295 -1.3248 2.0895 47PHE C 703 4.760 6.180 13.057 -0.1742 -0.2270 0.0508 47PHE O 704 4.787 6.279 12.994 0.2570 0.1487 -0.7396 48ASN N 705 4.701 6.190 13.184 0.2148 0.3019 0.0603 48ASN HN 706 4.675 6.100 13.217 -0.9962 0.1285 -1.2857 48ASN CA 707 4.679 6.311 13.258 0.4963 -0.0433 -0.1008 48ASN HA 708 4.630 6.377 13.187 -1.9302 -1.0579 0.5506 48ASN CB 709 4.582 6.279 13.376 -0.2868 0.3858 0.3318 48ASN HB1 710 4.496 6.228 13.328 1.0487 -1.9678 0.3398 48ASN HB2 711 4.639 6.211 13.443 -2.5182 -0.5535 1.4214 48ASN CG 712 4.540 6.395 13.461 0.4577 -0.1161 1.1952 48ASN OD1 713 4.576 6.511 13.436 -0.4804 -0.5905 0.5690 48ASN ND2 714 4.456 6.364 -0.023 -0.0277 -0.3031 -0.0065 48ASN HD21 715 4.447 6.269 0.010 -0.7300 -0.7883 -1.5087 48ASN HD22 716 4.438 6.437 0.043 0.7834 0.5687 -0.7324 48ASN C 717 4.809 6.382 13.296 0.7887 -0.1448 -0.1735 48ASN O 718 4.823 6.500 13.273 -0.4652 -0.3208 0.2637 49ASP N 719 4.908 6.317 13.351 -0.6497 -0.5182 -0.8924 49ASP HN 720 4.899 6.225 13.390 -0.8191 1.0120 3.2153 49ASP CA 721 5.033 6.370 13.368 0.9198 -0.2716 -0.1528 49ASP HA 722 5.029 6.466 13.416 -1.0747 -1.6602 2.7735 49ASP CB 723 5.123 6.271 13.455 0.1374 0.3356 0.7171 49ASP HB1 724 5.123 6.168 13.415 1.1652 0.0220 1.4715 49ASP HB2 725 5.223 6.315 13.473 0.4352 0.1490 -0.4149 49ASP CG 726 5.064 6.260 0.009 0.1830 -0.1719 -0.1579 49ASP OD1 727 4.974 6.338 0.049 -0.3859 0.3013 -0.1558 49ASP OD2 728 5.120 6.182 0.092 0.0068 0.1884 0.5687 49ASP C 729 5.106 6.396 13.235 -0.5285 -0.4274 -0.5529 49ASP O 730 5.173 6.500 13.225 0.2035 -0.1340 -0.1266 50VAL N 731 5.107 6.312 13.133 0.0268 -0.1397 0.0586 50VAL HN 732 5.055 6.229 13.152 -0.0762 0.3113 1.8542 50VAL CA 733 5.175 6.334 13.009 -0.9979 -0.2386 0.7559 50VAL HA 734 5.282 6.347 13.017 -1.0101 2.3924 -1.6538 50VAL CB 735 5.160 6.214 12.913 0.6981 0.1878 0.7986 50VAL HB 736 5.055 6.178 12.905 1.3706 -1.6473 -0.7473 50VAL CG1 737 5.224 6.249 12.781 0.7633 0.2252 0.5524 50VAL HG11 738 5.247 6.151 12.735 -0.6235 -1.2422 2.7875 50VAL HG12 739 5.163 6.305 12.707 1.5431 -1.2002 -1.2188 50VAL HG13 740 5.319 6.302 12.804 0.3796 0.5351 1.4915 50VAL CG2 741 5.239 6.097 12.982 0.2315 0.4510 -0.3404 50VAL HG21 742 5.226 6.104 13.092 2.3626 2.1941 -0.1296 50VAL HG22 743 5.199 5.998 12.953 1.3536 -0.1257 0.0099 50VAL HG23 744 5.348 6.105 12.963 1.2535 0.6552 4.4624 50VAL C 745 5.129 6.460 12.940 0.2371 -1.1268 -0.1492 50VAL O 746 5.217 6.546 12.918 -0.5192 -0.4073 0.0304 51THR N 747 4.998 6.470 12.920 -0.3821 0.7409 -0.1139 51THR HN 748 4.934 6.396 12.936 0.3769 0.1137 0.1143 51THR CA 749 4.938 6.578 12.854 -0.0959 -0.3817 0.5371 51THR HA 750 4.991 6.587 12.760 -0.7433 -3.4155 -0.2223 51THR CB 751 4.790 6.553 12.820 -0.8876 -0.1660 0.4004 51THR HB 752 4.733 6.641 12.785 -2.6867 -1.8427 -1.1306 51THR OG1 753 4.714 6.521 12.931 -0.0325 -0.5075 0.2993 51THR HG1 754 4.745 6.433 12.952 0.5353 -1.0490 -2.4551 51THR CG2 755 4.771 6.439 12.720 0.6507 0.6354 -0.1707 51THR HG21 756 4.828 6.454 12.626 2.6411 1.6347 1.1410 51THR HG22 757 4.788 6.334 12.754 1.1458 0.9352 0.5413 51THR HG23 758 4.666 6.442 12.684 0.3778 1.2858 0.6370 51THR C 759 4.942 6.712 12.926 0.9208 0.0849 -0.3032 51THR O 760 4.971 6.822 12.876 0.2711 -0.0986 -0.0950 52THR N 761 4.919 6.702 13.061 0.6053 0.1541 -0.2669 52THR HN 762 4.883 6.621 13.108 1.8482 -0.0829 0.3462 52THR CA 763 4.931 6.827 13.144 0.6541 0.0162 0.0389 52THR HA 764 4.868 6.900 13.095 -1.5140 1.4236 4.4226 52THR CB 765 4.881 6.806 13.286 -0.1425 0.1765 -0.7620 52THR HB 766 4.934 6.733 13.351 -1.7429 -1.0133 -0.7312 52THR OG1 767 4.747 6.767 13.274 0.1087 -0.1629 -0.4651 52THR HG1 768 4.762 6.672 13.273 -0.2889 -0.2281 -0.6027 52THR CG2 769 4.877 6.935 13.376 0.2883 -0.6894 -0.6059 52THR HG21 770 4.977 6.972 13.406 0.0858 -0.9013 0.3774 52THR HG22 771 4.830 7.015 13.316 -2.6585 -2.7642 -1.3054 52THR HG23 772 4.811 6.914 13.463 -0.2421 -4.0810 -1.6525 52THR C 773 5.072 6.889 13.150 0.7026 -0.3398 -0.7510 52THR O 774 5.083 7.007 13.186 -0.4693 0.5848 -0.0879 53ARG N 775 5.178 6.807 13.123 -0.0617 0.4440 -0.0943 53ARG HN 776 5.166 6.710 13.103 1.2045 -0.1848 1.8941 53ARG CA 777 5.314 6.854 13.142 -0.6240 0.4939 0.4592 53ARG HA 778 5.315 6.950 13.190 -0.1864 0.3603 0.7163 53ARG CB 779 5.395 6.752 13.227 0.1691 0.0083 -0.3655 53ARG HB1 780 5.393 6.651 13.179 -1.1173 0.2319 -0.8203 53ARG HB2 781 5.500 6.788 13.230 -0.1072 1.0040 -1.7047 53ARG CG 782 5.352 6.727 13.380 -0.7503 -0.0906 0.2021 53ARG HG1 783 5.243 6.717 13.396 -0.8570 -0.1215 -0.5354 53ARG HG2 784 5.363 6.827 13.429 -1.4798 -0.3694 0.9548 53ARG CD 785 5.440 6.625 13.447 0.2950 -0.6819 -0.6337 53ARG HD1 786 5.545 6.661 13.449 0.6512 -1.7023 1.5971 53ARG HD2 787 5.442 6.526 13.395 2.2713 -1.9094 1.5780 53ARG NE 788 5.386 6.607 0.003 -0.3102 -0.0665 0.7136 53ARG HE 789 5.289 6.601 0.023 0.0746 -0.0143 2.8162 53ARG CZ 790 5.457 6.620 0.116 0.7819 -0.3276 0.3289 53ARG NH1 791 5.584 6.625 0.128 -0.1384 -0.8021 0.1539 53ARG HH11 792 5.638 6.626 0.044 3.4601 1.4891 2.2070 53ARG HH12 793 5.623 6.648 0.217 -1.2278 1.5433 0.1010 53ARG NH2 794 5.385 6.626 0.223 -0.0121 -0.0830 0.0495 53ARG HH21 795 5.291 6.593 0.229 0.3598 -1.0063 1.2113 53ARG HH22 796 5.422 6.642 0.314 -1.4458 0.6462 0.5398 53ARG C 797 5.385 6.875 13.010 -0.5949 0.1626 1.0333 53ARG O 798 5.490 6.937 13.000 -0.4910 -0.4716 -0.5487 54LEU N 799 5.326 6.829 12.899 0.0359 0.0806 -0.2266 54LEU HN 800 5.262 6.752 12.899 1.2043 -0.9655 -1.9368 54LEU CA 801 5.354 6.853 12.759 0.4490 -0.2152 0.2347 54LEU HA 802 5.454 6.894 12.762 -0.0828 1.1058 1.6247 54LEU CB 803 5.337 6.725 12.666 -0.1507 -0.1346 0.1876 54LEU HB1 804 5.240 6.683 12.697 -0.2051 0.9265 1.5456 54LEU HB2 805 5.341 6.759 12.560 -1.0338 2.4854 0.9309 54LEU CG 806 5.450 6.621 12.685 0.2900 0.0646 -0.4891 54LEU HG 807 5.448 6.590 12.792 0.2824 -0.7279 -0.7090 54LEU CD1 808 5.445 6.495 12.601 0.2578 0.4583 -0.0474 54LEU HD11 809 5.354 6.436 12.622 0.6088 0.4151 1.4526 54LEU HD12 810 5.436 6.510 12.491 -2.1034 -2.0001 -0.2908 54LEU HD13 811 5.538 6.435 12.613 -0.0964 -0.7604 -2.6780 54LEU CD2 812 5.596 6.671 12.666 -0.8399 0.5917 -0.4708 54LEU HD21 813 5.619 6.742 12.748 1.5263 0.3378 -0.8585 54LEU HD22 814 5.675 6.594 12.656 -1.0288 0.5752 -2.2635 54LEU HD23 815 5.610 6.727 12.571 2.4056 2.2388 0.8253 54LEU C 816 5.260 6.950 12.692 0.3116 0.6941 0.2495 54LEU O 817 5.270 6.982 12.575 0.2514 0.0270 -0.2529 55ARG N 818 5.162 7.009 12.759 0.3575 0.3844 0.2533 55ARG HN 819 5.127 6.975 12.845 0.1285 -0.4323 -0.1568 55ARG CA 820 5.070 7.111 12.713 -1.1638 0.5699 0.4642 55ARG HA 821 5.001 7.142 12.790 -3.1385 -0.7704 -0.6608 55ARG CB 822 5.136 7.239 12.656 -0.1848 -1.2977 0.1693 55ARG HB1 823 5.203 7.215 12.570 0.2502 -2.2133 0.7525 55ARG HB2 824 5.053 7.295 12.607 -0.2245 -0.2119 1.4458 55ARG CG 825 5.196 7.336 12.766 0.4079 0.2009 0.0691 55ARG HG1 826 5.123 7.357 12.846 0.2452 0.0061 -0.0265 55ARG HG2 827 5.221 7.428 12.709 -0.3432 -0.6187 -1.6737 55ARG CD 828 5.323 7.280 12.831 -0.3721 0.1585 -0.3571 55ARG HD1 829 5.304 7.186 12.888 0.3281 1.5906 2.4332 55ARG HD2 830 5.350 7.354 12.909 -1.1915 0.5772 -0.4628 55ARG NE 831 5.430 7.266 12.730 -0.2208 -0.4613 0.3645 55ARG HE 832 5.406 7.270 12.633 0.2852 -1.2864 0.1956 55ARG CZ 833 5.557 7.242 12.750 0.0771 -0.8008 -0.8374 55ARG NH1 834 5.605 7.216 12.864 -0.3024 -0.4775 -0.5841 55ARG HH11 835 5.540 7.217 12.940 0.8168 0.2000 0.4110 55ARG HH12 836 5.701 7.205 12.890 -1.2092 -3.1506 2.2204 55ARG NH2 837 5.640 7.255 12.648 -0.0609 -0.2115 -0.1979 55ARG HH21 838 5.601 7.293 12.565 -1.8325 -4.3674 -1.5318 55ARG HH22 839 5.738 7.249 12.668 -0.4673 -0.7581 1.8741 55ARG C 840 4.955 7.056 12.618 -0.7534 0.8420 -0.2817 55ARG O 841 4.835 7.076 12.634 -0.0587 -0.7007 0.4466 56GLU N 842 5.000 6.981 12.515 -0.0693 -0.3669 -0.6013 56GLU HN 843 5.097 6.972 12.494 0.0850 2.2406 -1.3763 56GLU CA 844 4.911 6.913 12.428 0.2901 -0.4633 -0.4725 56GLU HA 845 4.845 6.994 12.401 -2.2563 -2.5338 -0.8306 56GLU CB 846 4.984 6.843 12.315 -0.1565 -0.7780 0.0130 56GLU HB1 847 4.910 6.786 12.255 1.9737 -1.2293 -2.3651 56GLU HB2 848 5.059 6.771 12.354 2.1178 0.6108 -1.6211 56GLU CG 849 5.047 6.948 12.215 0.5501 0.3831 0.9838 56GLU HG1 850 5.124 7.019 12.253 1.6788 0.1382 -0.7608 56GLU HG2 851 5.101 6.905 12.128 0.8907 5.2912 -1.5541 56GLU CD 852 4.928 7.031 12.147 0.0506 0.3637 -0.6366 56GLU OE1 853 4.853 6.977 12.066 -0.4469 0.0002 -0.3851 56GLU OE2 854 4.927 7.154 12.173 -0.6267 -0.1329 -0.0084 56GLU C 855 4.833 6.805 12.496 0.3673 -0.2116 -0.2426 56GLU O 856 4.883 6.730 12.577 -0.2795 0.0699 0.1423 57ASN N 857 4.696 6.796 12.463 -0.1887 0.5128 -0.4822 57ASN HN 858 4.657 6.858 12.396 2.8864 0.2008 -2.7831 57ASN CA 859 4.613 6.696 12.526 -0.0687 0.9280 0.5243 57ASN HA 860 4.672 6.638 12.595 -0.7778 -1.8454 -1.0513 57ASN CB 861 4.510 6.781 12.603 -0.1397 -0.0639 -0.7482 57ASN HB1 862 4.468 6.711 12.678 0.3847 -0.4689 -0.8265 57ASN HB2 863 4.551 6.866 12.661 -0.0501 -1.0510 0.6742 57ASN CG 864 4.398 6.844 12.524 -0.1092 0.1840 1.1712 57ASN OD1 865 4.415 6.877 12.406 -0.2485 0.3391 0.1045 57ASN ND2 866 4.281 6.859 12.588 -0.3123 -0.1758 0.0298 57ASN HD21 867 4.269 6.822 12.680 0.4213 0.0661 0.2309 57ASN HD22 868 4.223 6.923 12.537 2.3305 1.4340 -1.1267 57ASN C 869 4.542 6.604 12.430 -0.8287 -0.0651 -0.0799 57ASN O 870 4.455 6.531 12.463 0.1246 -0.0693 -0.2054 58GLU N 871 4.588 6.614 12.297 -0.9552 -0.2521 -0.8183 58GLU HN 872 4.634 6.692 12.256 -0.2664 -0.4497 -0.4372 58GLU CA 873 4.555 6.512 12.209 -0.2089 -0.1364 -0.0300 58GLU HA 874 4.494 6.438 12.257 -0.4528 1.7971 2.9478 58GLU CB 875 4.480 6.573 12.087 -0.0049 -0.0421 -0.0031 58GLU HB1 876 4.458 6.487 12.019 0.5170 -0.3149 0.1609 58GLU HB2 877 4.545 6.646 12.034 0.8303 -2.0099 -1.8599 58GLU CG 878 4.346 6.636 12.128 -0.5728 -0.5825 0.0131 58GLU HG1 879 4.287 6.576 12.200 -0.1570 -3.7959 -2.0965 58GLU HG2 880 4.371 6.732 12.177 -0.6029 -1.2443 1.3656 58GLU CD 881 4.260 6.662 12.007 0.5416 0.5447 0.7622 58GLU OE1 882 4.223 6.567 11.938 -0.4638 0.3821 -0.2922 58GLU OE2 883 4.227 6.779 11.986 -0.3552 -0.2013 -0.2446 58GLU C 884 4.686 6.449 12.154 0.2131 0.2031 -0.2346 58GLU O 885 4.760 6.512 12.079 -0.0209 0.0257 -0.0248 59LEU N 886 4.709 6.322 12.194 0.5959 -1.0366 -0.0608 59LEU HN 887 4.642 6.268 12.245 -1.4510 -0.0840 -1.5953 59LEU CA 888 4.835 6.261 12.150 -0.8662 -0.3892 0.3212 59LEU HA 889 4.849 6.280 12.044 1.6463 0.4718 0.7314 59LEU CB 890 4.960 6.325 12.229 -0.1727 -0.3246 0.9106 59LEU HB1 891 5.050 6.263 12.207 0.3234 0.8233 -0.4671 59LEU HB2 892 4.969 6.425 12.181 -2.5873 0.2746 1.5758 59LEU CG 893 4.940 6.324 12.382 -0.2605 -0.4277 -0.0081 59LEU HG 894 4.833 6.327 12.411 -0.1713 -1.0482 0.3991 59LEU CD1 895 4.996 6.194 12.452 0.9829 -0.1456 0.3341 59LEU HD11 896 5.095 6.178 12.404 1.3565 1.0504 0.6643 59LEU HD12 897 5.005 6.201 12.563 0.3636 1.5550 0.2973 59LEU HD13 898 4.926 6.113 12.424 -2.1158 2.2544 0.6591 59LEU CD2 899 5.010 6.450 12.427 -0.1937 -0.6186 0.7503 59LEU HD21 900 5.013 6.450 12.538 -1.9520 -0.9463 0.8312 59LEU HD22 901 5.112 6.441 12.383 0.4582 -2.6551 2.5238 59LEU HD23 902 4.956 6.540 12.390 1.0886 0.3463 1.1305 59LEU C 903 4.825 6.113 12.171 0.3527 -0.4156 -0.3165 59LEU O 904 4.717 6.066 12.211 0.0116 -0.3681 0.7363 60THR N 905 4.922 6.042 12.122 -0.0283 -0.0370 0.2014 60THR HN 906 4.994 6.081 12.065 1.0377 -1.3175 0.6110 60THR CA 907 4.936 5.907 12.165 -0.6968 -0.8532 0.1515 60THR HA 908 4.878 5.888 12.254 -1.1168 -0.5835 -0.0612 60THR CB 909 4.904 5.817 12.054 0.0213 0.9681 -0.0734 60THR HB 910 4.795 5.822 12.034 0.2010 -0.9117 -1.8861 60THR OG1 911 4.939 5.683 12.088 -0.3765 0.1143 -0.4056 60THR HG1 912 4.912 5.638 12.008 2.0750 0.2799 -1.3968 60THR CG2 913 4.977 5.845 11.922 0.1677 0.3824 0.3132 60THR HG21 914 4.963 5.949 11.884 2.2052 -0.1872 -2.2320 60THR HG22 915 5.086 5.843 11.939 0.4288 -0.3991 -1.3006 60THR HG23 916 4.946 5.770 11.847 -0.1959 -0.9004 1.7018 60THR C 917 5.082 5.893 12.205 0.0886 -0.6514 0.6052 60THR O 918 5.166 5.980 12.172 0.4135 -0.1037 0.0658 61TYR N 919 5.119 5.791 12.286 0.0950 0.0886 0.1661 61TYR HN 920 5.052 5.721 12.311 0.2228 -0.0682 0.0710 61TYR CA 921 5.245 5.789 12.358 -0.2758 -0.1933 -0.1544 61TYR HA 922 5.318 5.823 12.287 0.8932 -1.8448 0.1893 61TYR CB 923 5.236 5.888 12.488 0.2491 0.5482 -0.2311 61TYR HB1 924 5.335 5.922 12.526 0.5753 -0.6436 0.0304 61TYR HB2 925 5.186 5.977 12.445 -2.0837 -0.4965 0.1261 61TYR CG 926 5.149 5.839 12.598 -0.6138 -0.0884 -0.2334 61TYR CD1 927 5.211 5.751 12.690 -0.1924 -0.6659 -0.4368 61TYR HD1 928 5.315 5.722 12.689 -0.6595 -2.5129 0.2514 61TYR CE1 929 5.138 5.712 12.803 -0.0324 0.1080 -0.1367 61TYR HE1 930 5.176 5.650 12.883 -2.5706 -1.6122 -0.1558 61TYR CZ 931 5.003 5.739 12.820 0.3667 0.7716 -0.2335 61TYR OH 932 4.932 5.684 12.928 0.3041 -0.4355 0.4705 61TYR HH 933 4.841 5.693 12.899 -0.0320 -0.6318 1.4142 61TYR CD2 934 5.010 5.861 12.614 -0.0606 -0.0245 -0.2508 61TYR HD2 935 4.955 5.916 12.539 -0.6490 -2.1457 -1.4450 61TYR CE2 936 4.934 5.815 12.721 -0.0494 0.1697 -0.1454 61TYR HE2 937 4.827 5.830 12.724 0.1877 1.9555 1.2206 61TYR C 938 5.289 5.649 12.392 0.4313 -0.1474 0.1188 61TYR O 939 5.200 5.563 12.396 -0.3637 -0.3877 0.1732 62TYR N 940 5.415 5.632 12.436 0.1938 0.1743 0.3777 62TYR HN 941 5.487 5.699 12.417 1.4719 -1.5268 -1.1883 62TYR CA 942 5.471 5.511 12.497 -1.5008 0.5039 -0.1660 62TYR HA 943 5.401 5.468 12.568 -0.6432 0.3781 0.6156 62TYR CB 944 5.521 5.406 12.389 0.6744 0.6162 0.0733 62TYR HB1 945 5.440 5.366 12.326 0.7597 -1.3337 1.1213 62TYR HB2 946 5.589 5.463 12.322 -0.8840 2.0040 -0.3971 62TYR CG 947 5.590 5.278 12.446 0.2838 0.6345 -0.5119 62TYR CD1 948 5.525 5.194 12.543 -0.0107 0.3151 0.1321 62TYR HD1 949 5.432 5.222 12.591 -0.6593 -1.7854 0.1746 62TYR CE1 950 5.573 5.063 12.572 0.1033 -0.2777 0.6080 62TYR HE1 951 5.518 4.997 12.636 0.8042 -1.4698 0.0118 62TYR CZ 952 5.687 5.027 12.517 -0.9067 -0.4100 1.2153 62TYR OH 953 5.743 4.899 12.541 -0.3687 0.4093 -0.1571 62TYR HH 954 5.703 4.864 12.621 -1.4781 -1.1286 -1.3029 62TYR CD2 955 5.706 5.234 12.382 0.2078 0.7918 -0.0445 62TYR HD2 956 5.764 5.300 12.320 1.1659 0.4320 0.4552 62TYR CE2 957 5.750 5.100 12.413 -0.9606 0.0103 0.1039 62TYR HE2 958 5.841 5.060 12.370 -1.2053 -1.1551 0.6326 62TYR C 959 5.587 5.543 12.585 0.0700 -0.9405 -0.6628 62TYR O 960 5.674 5.626 12.554 0.0566 0.6455 -0.2155 63CYS N 961 5.595 5.479 12.704 0.0623 0.5220 0.2320 63CYS HN 962 5.520 5.419 12.732 0.0987 -1.2284 -2.9487 63CYS CA 963 5.720 5.473 12.782 -0.0414 0.2943 0.1382 63CYS HA 964 5.789 5.539 12.733 -0.6380 1.4307 0.8011 63CYS CB 965 5.700 5.517 12.928 0.6997 0.2195 0.1048 63CYS HB1 966 5.613 5.459 12.963 -0.1901 0.9365 -0.8671 63CYS HB2 967 5.794 5.498 12.984 1.1164 1.4450 -0.1579 63CYS SG 968 5.676 5.696 12.961 -0.6806 -0.3033 -0.4629 63CYS C 969 5.785 5.336 12.782 -0.1428 0.1752 0.1617 63CYS O 970 5.726 5.236 12.817 0.0517 -0.0584 0.6116 64CYS N 971 5.920 5.336 12.766 0.0858 0.1693 0.9214 64CYS HN 972 5.962 5.426 12.755 -0.4585 0.3909 0.6153 64CYS CA 973 6.008 5.218 12.775 -0.0115 0.3913 -0.1454 64CYS HA 974 5.956 5.142 12.831 -0.4246 1.3550 0.8193 64CYS CB 975 6.038 5.169 12.628 1.1086 -0.1739 -0.5099 64CYS HB1 976 5.939 5.156 12.580 0.7160 -0.9119 0.4912 64CYS HB2 977 6.080 5.257 12.574 -0.8180 0.5751 -0.8760 64CYS SG 978 6.141 5.024 12.593 -0.0884 0.4089 0.5694 64CYS C 979 6.135 5.239 12.852 0.1128 0.7432 -0.2743 64CYS O 980 6.185 5.350 12.860 0.0404 -0.1857 1.0236 65LYS N 981 6.195 5.125 12.908 -0.9374 0.2551 -0.1225 65LYS HN 982 6.149 5.037 12.909 -1.1392 0.3603 1.3140 65LYS CA 983 6.311 5.130 12.991 -0.1154 -0.5121 0.3265 65LYS HA 984 6.350 5.230 12.999 -0.7673 -0.2274 0.0435 65LYS CB 985 6.260 5.079 13.130 0.1375 -0.4097 -0.0317 65LYS HB1 986 6.257 4.968 13.127 0.5529 -0.5439 2.2972 65LYS HB2 987 6.339 5.106 13.203 0.8428 -0.2706 -0.8370 65LYS CG 988 6.127 5.140 13.171 -0.0740 0.0748 0.9704 65LYS HG1 989 6.040 5.106 13.110 -1.0161 -1.2438 2.9266 65LYS HG2 990 6.143 5.248 13.151 1.3567 -0.3795 -0.5034 65LYS CD 991 6.096 5.111 13.324 -0.4428 -0.6132 0.3952 65LYS HD1 992 6.074 5.003 13.316 2.5947 -1.1817 -1.8228 65LYS HD2 993 6.003 5.168 13.347 0.4681 1.3503 -0.4973 65LYS CE 994 6.208 5.158 13.429 -0.4635 0.4796 0.0491 65LYS HE1 995 6.210 5.269 13.434 -2.5934 0.5984 -0.7555 65LYS HE2 996 6.311 5.129 13.400 0.0989 3.4446 -1.3043 65LYS NZ 997 6.174 5.091 13.555 0.5956 0.1628 0.1047 65LYS HZ1 998 6.151 5.158 13.631 0.5634 -0.7927 0.9698 65LYS HZ2 999 6.095 5.022 13.552 1.0330 -0.5934 2.7883 65LYS HZ3 1000 6.245 5.023 13.589 -1.3799 -2.0873 0.0063 65LYS C 1001 6.415 5.048 12.932 0.1528 0.4091 1.1107 65LYS O 1002 6.513 5.017 13.000 0.6101 -0.4524 0.9697 66LYS N 1003 6.398 5.004 12.804 0.4963 -0.5257 -0.5527 66LYS HN 1004 6.322 5.011 12.739 -1.1713 1.9185 1.4514 66LYS CA 1005 6.505 4.961 12.725 -0.3890 0.1469 0.6879 66LYS HA 1006 6.579 4.911 12.786 1.1526 -0.9596 -1.9464 66LYS CB 1007 6.455 4.857 12.618 0.8715 -0.4294 0.1081 66LYS HB1 1008 6.395 4.898 12.534 -0.6148 -1.6804 0.4905 66LYS HB2 1009 6.543 4.820 12.561 -0.2900 0.4237 -2.3938 66LYS CG 1010 6.374 4.741 12.682 -0.4999 0.3773 0.3529 66LYS HG1 1011 6.330 4.681 12.600 0.1444 1.3454 -0.7316 66LYS HG2 1012 6.291 4.760 12.753 -2.5247 -0.6253 -1.6570 66LYS CD 1013 6.471 4.646 12.758 0.5803 -0.0167 -0.0005 66LYS HD1 1014 6.479 4.682 12.863 -1.7349 -1.8727 0.9028 66LYS HD2 1015 6.564 4.629 12.700 0.0340 0.3625 -1.0189 66LYS CE 1016 6.406 4.506 12.775 -0.0646 -0.4547 -0.2713 66LYS HE1 1017 6.394 4.453 12.678 1.2970 -0.5183 -0.4261 66LYS HE2 1018 6.303 4.534 12.807 -0.4328 -0.7735 -1.1427 66LYS NZ 1019 6.467 4.419 12.874 -0.2527 -0.6461 -0.3351 66LYS HZ1 1020 6.485 4.323 12.837 -0.9780 -1.4944 1.4002 66LYS HZ2 1021 6.561 4.448 12.906 0.8287 -1.7059 -2.3249 66LYS HZ3 1022 6.394 4.416 12.948 -1.5247 0.3090 -1.4857 66LYS C 1023 6.580 5.066 12.655 -0.2416 0.6912 0.2179 66LYS O 1024 6.519 5.170 12.627 -0.0642 0.2891 -0.1682 67ASP N 1025 6.708 5.047 12.622 -0.0960 1.1685 0.2785 67ASP HN 1026 6.747 4.965 12.662 -0.9967 0.6256 0.0679 67ASP CA 1027 6.792 5.133 12.537 -0.5285 -0.1782 -0.7108 67ASP HA 1028 6.788 5.230 12.584 -1.9115 -0.0046 -1.1445 67ASP CB 1029 6.939 5.089 12.516 0.0379 -0.3624 0.1572 67ASP HB1 1030 6.944 4.987 12.472 0.2380 -0.6022 0.7118 67ASP HB2 1031 6.978 5.163 12.444 0.3651 0.5510 1.2337 67ASP CG 1032 7.022 5.090 12.644 -0.5204 0.6504 0.6316 67ASP OD1 1033 7.002 5.179 12.729 0.3919 0.0267 0.7101 67ASP OD2 1034 7.115 5.002 12.658 -0.3322 0.2538 0.4787 67ASP C 1035 6.733 5.155 12.392 -0.2057 -0.1505 -0.0977 67ASP O 1036 6.712 5.058 12.318 0.5532 0.0525 0.0978 68LEU N 1037 6.724 5.290 12.355 -0.1257 0.5980 -0.0249 68LEU HN 1038 6.746 5.361 12.423 -2.0046 -0.2676 1.6063 68LEU CA 1039 6.696 5.335 12.220 -0.7179 0.6895 -0.9839 68LEU HA 1040 6.709 5.443 12.221 -2.8042 1.0582 1.8791 68LEU CB 1041 6.802 5.279 12.109 0.6954 -0.5853 0.2876 68LEU HB1 1042 6.797 5.169 12.101 -0.1493 -0.5013 -0.4237 68LEU HB2 1043 6.787 5.322 12.008 0.3227 -0.8885 0.2130 68LEU CG 1044 6.950 5.308 12.148 0.1122 0.1090 0.4181 68LEU HG 1045 6.981 5.231 12.223 0.9289 -2.1015 -2.0139 68LEU CD1 1046 7.031 5.270 12.024 -0.4011 0.5316 0.5715 68LEU HD11 1047 7.024 5.160 12.005 -0.8744 0.5106 0.8379 68LEU HD12 1048 6.994 5.328 11.937 0.4490 -2.6285 -2.1290 68LEU HD13 1049 7.139 5.295 12.032 -0.0250 -1.3198 2.2948 68LEU CD2 1050 6.989 5.449 12.186 0.1611 -0.7391 0.1798 68LEU HD21 1051 6.928 5.482 12.272 1.3234 -1.1879 1.2048 68LEU HD22 1052 7.098 5.442 12.206 0.3505 -2.5753 -1.1310 68LEU HD23 1053 6.958 5.510 12.099 0.8564 0.0040 0.4378 68LEU C 1054 6.553 5.317 12.193 0.2747 -0.2649 0.2374 68LEU O 1055 6.525 5.302 12.072 -0.0687 -0.3671 0.0348 69CYS N 1056 6.462 5.321 12.291 0.1363 0.6960 0.5780 69CYS HN 1057 6.488 5.360 12.379 0.0997 -0.8372 1.3000 69CYS CA 1058 6.328 5.257 12.275 -0.4571 -0.6198 0.0668 69CYS HA 1059 6.328 5.200 12.183 -0.8338 -0.2601 -0.1628 69CYS CB 1060 6.323 5.164 12.395 -0.1102 -0.4577 0.4070 69CYS HB1 1061 6.418 5.107 12.395 -0.0819 -0.4649 -1.7876 69CYS HB2 1062 6.311 5.232 12.483 1.5845 -0.8187 0.9526 69CYS SG 1063 6.184 5.044 12.399 -0.3255 -0.1837 -0.2618 69CYS C 1064 6.213 5.356 12.258 -0.4234 0.5687 0.1141 69CYS O 1065 6.096 5.327 12.291 0.3148 0.2113 0.6847 70ASN N 1066 6.250 5.471 12.210 0.0450 1.1360 0.3820 70ASN HN 1067 6.348 5.478 12.194 -0.4338 1.5425 -3.0978 70ASN CA 1068 6.158 5.576 12.175 0.5531 -0.3531 0.2219 70ASN HA 1069 6.056 5.539 12.181 0.4746 -0.3260 -0.7495 70ASN CB 1070 6.163 5.708 12.260 -0.4652 -0.1472 -0.1532 70ASN HB1 1071 6.096 5.789 12.223 -3.1027 -1.8268 0.7051 70ASN HB2 1072 6.130 5.676 12.361 -0.3673 -0.3058 -0.1720 70ASN CG 1073 6.300 5.773 12.280 -0.7557 -0.7879 0.0831 70ASN OD1 1074 6.404 5.726 12.224 0.3303 0.3444 0.3047 70ASN ND2 1075 6.310 5.896 12.334 0.1891 0.2240 0.2388 70ASN HD21 1076 6.236 5.940 12.385 -0.3612 0.9724 -1.1392 70ASN HD22 1077 6.399 5.938 12.315 2.0306 -3.7541 -1.1267 70ASN C 1078 6.180 5.618 12.029 0.9346 0.2056 -0.2368 70ASN O 1079 6.168 5.735 11.994 0.0686 0.2295 0.2829 71PHE N 1080 6.216 5.522 11.939 -0.4737 0.0442 0.1212 71PHE HN 1081 6.202 5.428 11.969 -0.2587 -1.2733 -3.3815 71PHE CA 1082 6.235 5.545 11.795 -0.2773 -0.5871 -0.5832 71PHE HA 1083 6.308 5.625 11.792 0.3087 -1.0758 0.0981 71PHE CB 1084 6.310 5.428 11.716 0.5662 -0.9726 -0.4290 71PHE HB1 1085 6.334 5.448 11.609 -1.3107 -1.0832 -0.9051 71PHE HB2 1086 6.407 5.403 11.764 0.7583 0.2174 -0.1814 71PHE CG 1087 6.215 5.314 11.718 0.1319 0.1878 0.5846 71PHE CD1 1088 6.221 5.219 11.821 -0.7930 1.0428 -0.8776 71PHE HD1 1089 6.283 5.226 11.909 -0.3812 -1.0407 -0.9654 71PHE CE1 1090 6.145 5.105 11.805 -0.1882 -0.0115 -0.4410 71PHE HE1 1091 6.153 5.025 11.877 -3.4369 0.3055 0.4552 71PHE CZ 1092 6.070 5.077 11.694 -0.5291 -0.0151 0.3273 71PHE HZ 1093 6.021 4.982 11.680 1.5685 -1.0017 -0.9958 71PHE CD2 1094 6.139 5.291 11.601 -0.4727 0.4275 0.5738 71PHE HD2 1095 6.135 5.360 11.518 -2.6100 2.4943 2.2371 71PHE CE2 1096 6.071 5.167 11.594 -0.4077 0.2351 0.7300 71PHE HE2 1097 6.004 5.149 11.511 0.9297 1.4792 -0.7037 71PHE C 1098 6.104 5.606 11.726 -0.8310 0.2491 0.3064 71PHE O 1099 5.988 5.599 11.770 -0.1207 -0.0293 0.0867 72ASN N 1100 6.132 5.672 11.611 -0.2253 -0.1250 0.1384 72ASN HN 1101 6.227 5.683 11.583 0.1579 2.0229 1.9747 72ASN CA 1102 6.037 5.741 11.523 0.0334 0.4778 0.0925 72ASN HA 1103 6.002 5.833 11.567 0.9806 1.6185 -1.4153 72ASN CB 1104 6.108 5.793 11.388 0.4168 -0.0493 -0.9786 72ASN HB1 1105 6.043 5.868 11.338 1.4329 -0.2539 -2.6582 72ASN HB2 1106 6.189 5.864 11.415 -1.5871 2.1312 -0.4290 72ASN CG 1107 6.165 5.692 11.289 0.1372 0.6549 0.4606 72ASN OD1 1108 6.174 5.570 11.321 -0.5439 0.2599 0.3147 72ASN ND2 1109 6.206 5.740 11.168 -0.0617 0.0772 -0.6245 72ASN HD21 1110 6.194 5.839 11.163 0.0076 0.1114 -0.2006 72ASN HD22 1111 6.241 5.685 11.092 1.0994 2.4347 -1.8758 72ASN C 1112 5.908 5.661 11.495 -0.0044 -0.8762 0.2087 72ASN O 1113 5.800 5.715 11.477 -0.3392 0.3659 0.8581 73GLU N 1114 5.914 5.529 11.474 -0.3036 0.1797 0.0646 73GLU HN 1115 6.002 5.485 11.489 0.4886 1.0920 -1.5846 73GLU CA 1116 5.801 5.450 11.440 0.4643 0.7495 0.9904 73GLU HA 1117 5.716 5.511 11.413 0.3935 -0.5891 -2.2133 73GLU CB 1118 5.837 5.383 11.298 0.0413 0.5541 0.3017 73GLU HB1 1119 5.760 5.304 11.288 -0.8476 1.5725 -1.3033 73GLU HB2 1120 5.935 5.330 11.298 -0.6963 -0.8981 -0.9083 73GLU CG 1121 5.826 5.475 11.181 0.5019 -0.5468 -0.2932 73GLU HG1 1122 5.726 5.522 11.182 1.0141 0.6093 1.4891 73GLU HG2 1123 5.905 5.553 11.181 -0.5244 0.5625 -2.2392 73GLU CD 1124 5.842 5.407 11.049 0.4118 0.2769 -0.6537 73GLU OE1 1125 5.955 5.355 11.025 0.1914 -0.4590 -0.3090 73GLU OE2 1126 5.746 5.409 10.964 0.1509 -0.5562 -0.6422 73GLU C 1127 5.758 5.353 11.542 -1.0933 -0.5148 -0.2291 73GLU O 1128 5.693 5.252 11.520 -1.1223 -0.5034 -0.2465 74GLN N 1129 5.781 5.378 11.675 0.7228 -0.1924 -0.8193 74GLN HN 1130 5.818 5.465 11.706 -0.2034 -0.7344 2.1554 74GLN CA 1131 5.742 5.291 11.783 0.3741 0.0721 -0.6008 74GLN HA 1132 5.772 5.190 11.762 0.9632 0.5545 -2.2676 74GLN CB 1133 5.813 5.338 11.916 -0.1372 0.6179 -0.7343 74GLN HB1 1134 5.923 5.321 11.906 0.0166 -1.3043 2.8023 74GLN HB2 1135 5.805 5.448 11.918 0.5418 0.6615 0.3548 74GLN CG 1136 5.767 5.269 12.041 0.3771 -0.5304 -0.1238 74GLN HG1 1137 5.807 5.309 12.137 -0.9676 -1.0249 0.6691 74GLN HG2 1138 5.657 5.272 12.050 0.3778 -1.1013 0.0894 74GLN CD 1139 5.792 5.118 12.034 -0.9438 -0.1535 -0.7359 74GLN OE1 1140 5.698 5.042 12.060 0.1599 -0.2126 0.5436 74GLN NE2 1141 5.918 5.065 12.011 -0.1869 0.0640 -0.2623 74GLN HE21 1142 5.988 5.113 11.959 -0.3243 0.5438 -0.0081 74GLN HE22 1143 5.927 4.966 12.022 -0.0505 0.3514 3.0341 74GLN C 1144 5.591 5.280 11.795 -0.8525 -1.0114 -0.6410 74GLN O 1145 5.531 5.175 11.819 0.3097 0.1171 -0.4043 75LEU N 1146 5.518 5.387 11.765 0.2403 0.3157 -0.2497 75LEU HN 1147 5.546 5.478 11.737 -2.0649 0.7151 -1.4418 75LEU CA 1148 5.371 5.392 11.765 -0.3075 0.2316 -0.5678 75LEU HA 1149 5.336 5.310 11.826 -1.8374 -0.9581 -2.8845 75LEU CB 1150 5.326 5.534 11.828 -0.2262 -0.9649 -0.3880 75LEU HB1 1151 5.334 5.618 11.756 0.3025 1.0378 1.8700 75LEU HB2 1152 5.217 5.528 11.849 0.3541 -0.2347 3.9631 75LEU CG 1153 5.392 5.585 11.956 -0.1241 -0.2876 -0.0661 75LEU HG 1154 5.499 5.607 11.935 -0.2491 1.7917 1.1401 75LEU CD1 1155 5.338 5.714 12.007 0.4903 0.3811 -0.3367 75LEU HD11 1156 5.233 5.687 12.026 -0.3415 1.8335 -2.4684 75LEU HD12 1157 5.394 5.745 12.098 -0.5930 1.5333 -0.0389 75LEU HD13 1158 5.322 5.796 11.933 -0.1021 -1.3995 -2.2692 75LEU CD2 1159 5.395 5.480 12.062 -0.5018 0.0604 0.5383 75LEU HD21 1160 5.414 5.524 12.162 0.9266 1.5865 -0.3520 75LEU HD22 1161 5.296 5.430 12.059 -1.4353 1.7612 1.2359 75LEU HD23 1162 5.469 5.398 12.049 0.7960 1.5672 -2.7440 75LEU C 1163 5.296 5.373 11.632 -0.6111 0.2994 0.8229 75LEU O 1164 5.176 5.379 11.620 0.0544 0.4201 0.6584 76GLU N 1165 5.371 5.333 11.524 0.0759 0.1652 0.1200 76GLU HN 1166 5.470 5.323 11.532 -0.0615 -0.6882 0.7925 76GLU CA 1167 5.302 5.304 11.400 -0.4938 0.0282 0.7922 76GLU HA 1168 5.232 5.386 11.389 -0.5671 -0.1947 -0.6608 76GLU CB 1169 5.385 5.326 11.266 -0.2416 -0.9246 -0.6405 76GLU HB1 1170 5.308 5.318 11.186 -0.5991 1.1073 -0.5539 76GLU HB2 1171 5.452 5.240 11.243 0.5068 -0.0437 -1.8510 76GLU CG 1172 5.462 5.461 11.256 0.5285 0.5416 -0.2688 76GLU HG1 1173 5.549 5.447 11.323 -0.7276 0.8269 1.4893 76GLU HG2 1174 5.494 5.467 11.149 1.2246 0.5508 -0.0662 76GLU CD 1175 5.390 5.589 11.307 -0.5172 -0.5815 0.6843 76GLU OE1 1176 5.293 5.625 11.228 0.0696 -0.0644 0.0388 76GLU OE2 1177 5.434 5.658 11.399 -0.0060 0.0662 -0.1809 76GLU C 1178 5.211 5.183 11.385 1.1213 0.2127 0.5078 76GLU O 1179 5.252 5.069 11.408 0.4636 0.0690 0.2385 77ASN N 1180 5.084 5.210 11.352 0.8670 -0.0024 0.5525 77ASN HN 1181 5.074 5.300 11.309 0.4889 -0.6773 -0.8354 77ASN CA 1182 4.969 5.127 11.344 0.2644 0.7081 0.4592 77ASN HA 1183 5.001 5.035 11.391 0.7654 0.0288 -1.1273 77ASN CB 1184 4.851 5.188 11.422 0.4525 -0.3196 -0.5868 77ASN HB1 1185 4.901 5.222 11.515 0.4644 0.6718 -0.9443 77ASN HB2 1186 4.804 5.278 11.378 2.3536 0.4411 -1.1577 77ASN CG 1187 4.730 5.100 11.455 0.1360 0.0361 0.4399 77ASN OD1 1188 4.746 4.980 11.427 -0.7029 -0.6426 0.2382 77ASN ND2 1189 4.619 5.155 11.507 0.3577 0.0081 -0.2782 77ASN HD21 1190 4.628 5.249 11.539 0.6227 -0.2872 0.5398 77ASN HD22 1191 4.534 5.102 11.507 1.7483 -2.3578 0.4030 77ASN C 1192 4.937 5.095 11.195 0.1458 0.0967 -0.0131 77ASN O 1193 4.926 5.185 11.113 0.3147 0.0002 0.2071 1BGLCN C1 1194 7.630 5.670 12.746 -0.4566 0.4955 -0.2657 1BGLCN H1 1195 7.587 5.568 12.741 0.3869 0.1199 0.0596 1BGLCN C5 1196 7.831 5.578 12.829 0.3697 -0.2948 0.4873 1BGLCN H5 1197 7.787 5.478 12.809 -1.5800 0.2890 1.5960 1BGLCN O5 1198 7.727 5.671 12.848 -0.4738 -0.0307 0.5688 1BGLCN C2 1199 7.697 5.696 12.612 0.4624 0.6350 -0.3977 1BGLCN H2 1200 7.744 5.794 12.632 1.5932 -0.1796 1.1733 1BGLCN N 1201 7.598 5.699 12.505 0.4706 -0.2979 -0.3004 1BGLCN HN 1202 7.527 5.630 12.510 0.0883 0.1282 0.2664 1BGLCN C 1203 7.610 5.777 12.403 -0.1119 0.5208 -0.6113 1BGLCN O 1204 7.709 5.840 12.374 -0.4053 -0.0738 0.1092 1BGLCN CT 1205 7.488 5.780 12.321 0.5532 -0.0668 0.4055 1BGLCN HT1 1206 7.412 5.795 12.400 1.3829 0.1847 1.1834 1BGLCN HT2 1207 7.483 5.690 12.256 -2.0270 -0.5331 1.1486 1BGLCN HT3 1208 7.490 5.874 12.260 1.1495 -0.4708 -0.2137 1BGLCN C3 1209 7.817 5.603 12.590 -0.2015 0.0227 0.3418 1BGLCN H3 1210 7.782 5.498 12.580 0.7712 -0.3001 0.2681 1BGLCN O3 1211 7.889 5.639 12.476 -0.4331 0.0370 -0.0435 1BGLCN HO3 1212 7.980 5.612 12.486 0.0309 1.2825 -0.7194 1BGLCN C4 1213 7.912 5.614 12.706 0.0528 0.1696 -0.6139 1BGLCN H4 1214 7.946 5.718 12.724 -0.7203 0.5354 -1.2246 1BGLCN O4 1215 8.036 5.531 12.701 0.3154 -0.0473 -0.2816 1BGLCN C6 1216 7.914 5.566 12.952 0.2176 -0.1007 -0.1935 1BGLCN H61 1217 7.975 5.475 12.939 -0.5720 -0.6698 0.0026 1BGLCN H62 1218 7.971 5.661 12.960 0.4879 -0.2682 -0.1132 1BGLCN O6 1219 7.827 5.543 13.065 -0.0586 0.1138 0.0132 2BGLCN C1 1220 8.160 5.587 12.668 0.0997 0.2114 0.2578 2BGLCN H1 1221 8.161 5.685 12.719 -1.2290 1.2274 -1.5477 2BGLCN C5 1222 8.303 5.651 12.484 0.2945 -0.4082 -0.4915 2BGLCN H5 1223 8.311 5.751 12.531 2.2698 -0.7742 0.0295 2BGLCN O5 1224 8.170 5.600 12.523 0.6584 0.4126 -0.3630 2BGLCN C2 1225 8.258 5.483 12.710 -0.4661 0.2255 -0.3136 2BGLCN H2 1226 8.245 5.393 12.646 -1.4754 0.2451 -0.1453 2BGLCN N 1227 8.243 5.446 12.849 0.6482 -0.1047 0.3353 2BGLCN HN 1228 8.219 5.519 12.913 -1.4280 -1.3729 1.1155 2BGLCN C 1229 8.258 5.320 12.899 -0.6347 -0.9208 0.1165 2BGLCN O 1230 8.278 5.225 12.824 0.2178 -0.1261 -0.6236 2BGLCN CT 1231 8.263 5.296 13.043 1.0248 0.1674 0.1161 2BGLCN HT1 1232 8.186 5.222 13.073 -1.2546 1.8733 -1.1791 2BGLCN HT2 1233 8.247 5.384 13.109 -1.3934 1.9258 -2.5639 2BGLCN HT3 1234 8.360 5.247 13.065 0.6517 -0.8218 -0.3767 2BGLCN C3 1235 8.400 5.530 12.677 -0.2655 -0.1144 -0.8012 2BGLCN H3 1236 8.416 5.627 12.729 1.5989 -0.6638 -0.2816 2BGLCN O3 1237 8.491 5.427 12.724 -0.6629 -0.4785 0.5106 2BGLCN HO3 1238 8.483 5.420 12.819 -0.2810 0.8542 0.6570 2BGLCN C4 1239 8.417 5.560 12.535 -0.5557 0.0099 0.4597 2BGLCN H4 1240 8.412 5.468 12.472 0.8540 0.6053 -0.5694 2BGLCN O4 1241 8.547 5.623 12.514 0.2068 0.8594 0.5068 2BGLCN HO4 1242 8.589 5.577 12.442 1.0395 2.6307 -0.2015 2BGLCN C6 1243 8.304 5.669 12.336 -0.0991 -0.7981 0.3911 2BGLCN H61 1244 8.224 5.741 12.311 -0.1727 -0.7556 0.7458 2BGLCN H62 1245 8.400 5.717 12.308 -0.7938 1.1910 1.2565 2BGLCN O6 1246 8.287 5.544 12.268 -0.0502 0.1661 0.0262 2BGLCN HO6 1247 8.273 5.550 12.173 2.8178 0.8620 -0.4550 3AFUC C1 1248 7.896 5.491 13.175 0.3040 -0.2943 0.3819 3AFUC H1 1249 7.983 5.559 13.189 -1.1223 1.4410 1.3015 3AFUC C5 1250 7.842 5.265 13.136 0.5207 0.5922 0.5887 3AFUC H5 1251 7.781 5.309 13.054 -0.9791 -0.0432 1.3211 3AFUC O5 1252 7.948 5.359 13.162 0.1333 0.1233 0.7564 3AFUC C2 1253 7.799 5.499 13.297 -0.7215 0.8045 -0.1816 3AFUC H2 1254 7.860 5.474 13.387 0.4431 1.1630 -0.8517 3AFUC O2 1255 7.748 5.628 13.316 0.4541 -0.0764 -0.2800 3AFUC HO2 1256 7.720 5.647 13.406 0.2823 5.6632 -1.2092 3AFUC C3 1257 7.691 5.390 13.287 -0.9140 -0.0381 0.6756 3AFUC H3 1258 7.631 5.413 13.197 2.4498 0.4499 -1.6535 3AFUC O3 1259 7.612 5.373 13.403 0.3319 -0.3918 0.2230 3AFUC HO3 1260 7.666 5.335 13.473 0.5818 0.6570 0.6159 3AFUC C4 1261 7.751 5.250 13.257 -0.2954 -1.1414 0.3085 3AFUC H4 1262 7.666 5.181 13.237 -1.8481 0.5293 0.8464 3AFUC O4 1263 7.832 5.214 13.372 -0.1351 0.3687 -0.6879 3AFUC HO4 1264 7.808 5.123 13.392 0.3612 0.6074 1.2688 3AFUC C6 1265 7.902 5.137 13.098 0.2426 -0.8645 -0.3623 3AFUC H61 1266 7.931 5.142 12.990 0.4827 -1.3551 -0.3239 3AFUC H62 1267 7.833 5.051 13.110 -0.1367 -0.3358 1.5369 3AFUC H63 1268 7.993 5.114 13.156 -0.0021 -0.4621 0.1863 1DSPA P 1269 4.949 4.838 9.100 -0.6788 -0.0331 -0.1247 1DSPA O13 1270 4.814 4.879 9.123 -0.0327 0.1430 0.0585 1DSPA O14 1271 4.969 4.696 9.117 -0.5280 0.5706 0.4658 1DSPA O12 1272 5.039 4.924 9.207 -0.1002 -0.0758 -0.4033 1DSPA C12 1273 5.074 5.153 9.126 -0.2588 0.0232 -0.3593 1DSPA H2 1274 5.021 5.126 9.032 0.9554 0.2842 -1.1383 1DSPA O2 1275 5.212 5.127 9.094 -0.1200 -0.6655 -0.6265 1DSPA HO2 1276 5.250 5.210 9.064 0.9843 0.5247 3.4496 1DSPA C13 1277 5.037 5.297 9.154 -0.4888 0.0154 -1.0472 1DSPA H3 1278 4.927 5.290 9.169 -0.7620 0.8044 -2.4339 1DSPA OI3 1279 5.055 5.380 9.045 0.2552 -0.2931 0.0858 1DSPA HOI3 1280 5.141 5.374 9.002 -0.7578 1.1923 -2.3032 1DSPA C14 1281 5.109 5.346 9.275 0.3464 0.7663 0.2134 1DSPA H4 1282 5.213 5.342 9.237 -0.5602 -2.0977 -2.3206 1DSPA O4 1283 5.075 5.478 9.310 0.5270 0.0370 -0.6582 1DSPA HO4 1284 4.979 5.487 9.318 0.1824 -3.4067 1.2086 1DSPA C15 1285 5.094 5.252 9.390 -0.2850 0.2597 0.5273 1DSPA H5 1286 4.993 5.280 9.425 -1.2064 -0.5230 -1.4127 1DSPA O5 1287 5.191 5.273 9.493 0.4478 -0.0191 0.1318 1DSPA HO5 1288 5.145 5.320 9.563 0.2158 2.7906 -1.7498 1DSPA C16 1289 5.072 5.097 9.369 0.8378 -0.6464 -0.1819 1DSPA H6 1290 5.171 5.050 9.388 1.9483 1.9301 0.7055 1DSPA O6 1291 4.982 5.043 9.470 0.4134 0.3710 -0.5917 1DSPA C11 1292 5.020 5.062 9.231 0.1629 0.1562 -0.0501 1DSPA H1 1293 4.913 5.091 9.225 0.1375 -0.0945 -1.2628 1DSPA O11 1294 4.996 4.886 8.956 0.5853 -0.0314 0.5055 1DSPA C1 1295 5.123 4.844 8.905 0.3248 -1.1272 -0.1647 1DSPA HA 1296 5.136 4.740 8.943 -4.2431 -1.8473 -0.0387 1DSPA HB 1297 5.198 4.914 8.948 -1.3380 0.7050 -0.1148 1DSPA C2 1298 5.136 4.858 8.750 0.2820 -0.4189 0.0216 1DSPA HS 1299 5.129 4.966 8.726 0.5747 -0.2811 0.5230 1DSPA O21 1300 5.024 4.785 8.702 -0.1837 -0.3584 -0.3217 1DSPA C21 1301 4.959 4.837 8.601 -0.4088 -0.2094 -0.4776 1DSPA O22 1302 4.997 4.937 8.543 0.0484 0.2920 0.2097 1DSPA C22 1303 4.865 4.730 8.548 0.4200 -0.5322 0.6055 1DSPA H2R 1304 4.765 4.752 8.591 -0.0519 1.2982 -1.2389 1DSPA H2S 1305 4.883 4.624 8.576 -0.5595 -1.2317 -1.2385 1DSPA C3 1306 5.275 4.809 8.696 -0.3701 0.2468 0.1110 1DSPA HX 1307 5.284 4.706 8.735 0.7964 -0.2353 -1.3617 1DSPA HY 1308 5.362 4.861 8.741 -0.0939 -1.3325 1.5029 1DSPA O31 1309 5.272 4.800 8.552 -0.4263 0.4990 0.3525 1DSPA C31 1310 5.282 4.914 8.492 -0.5262 0.3497 -0.0054 1DSPA O32 1311 5.314 5.022 8.543 -0.1282 -0.3373 0.5098 1DSPA C32 1312 5.244 4.894 8.343 0.4283 0.2197 0.0292 1DSPA H2X 1313 5.138 4.927 8.340 0.5179 0.5990 0.8759 1DSPA H2Y 1314 5.248 4.786 8.317 -0.3716 -0.0850 1.1154 1DSPA C23 1315 4.836 4.732 8.394 0.0762 0.1530 0.1227 1DSPA H3R 1316 4.867 4.825 8.343 -1.7429 0.4061 -0.6124 1DSPA H3S 1317 4.728 4.724 8.366 0.4944 2.3850 -2.5410 1DSPA C24 1318 4.915 4.624 8.320 0.1830 0.1124 0.2933 1DSPA H4R 1319 4.873 4.536 8.374 -1.6953 0.7325 -0.0575 1DSPA H4S 1320 5.024 4.628 8.339 0.3890 -0.6271 -0.6182 1DSPA C25 1321 4.879 4.614 8.165 0.0607 -0.2826 -0.0999 1DSPA H5R 1322 4.769 4.603 8.152 0.2376 -1.9295 -0.3411 1DSPA H5S 1323 4.931 4.526 8.123 1.4529 0.8006 -0.7208 1DSPA C26 1324 4.922 4.742 8.082 0.1596 0.5590 -0.0142 1DSPA H6R 1325 5.030 4.761 8.104 0.4780 0.5030 -1.4271 1DSPA H6S 1326 4.864 4.834 8.103 -2.7697 -1.1160 -0.2764 1DSPA C27 1327 4.919 4.713 7.924 -0.4084 0.4621 -0.4930 1DSPA H7R 1328 4.821 4.667 7.900 -0.1548 -1.0159 1.0785 1DSPA H7S 1329 4.997 4.638 7.899 0.0934 0.2789 1.4930 1DSPA C28 1330 4.938 4.833 7.835 -0.0233 -0.3645 -0.4031 1DSPA H8R 1331 4.950 4.795 7.731 1.2411 2.6585 -1.4632 1DSPA H8S 1332 5.030 4.890 7.861 -1.3203 1.2709 0.8217 1DSPA C29 1333 4.810 4.918 7.842 -0.0195 0.5100 -0.3949 1DSPA H9R 1334 4.792 4.945 7.948 1.9084 -2.6334 0.8761 1DSPA H9S 1335 4.725 4.852 7.816 1.1457 -0.4086 -2.0716 1DSPA C210 1336 4.810 5.045 7.766 -0.7007 -0.8409 0.2454 1DSPA H10R 1337 4.793 5.023 7.659 -2.3499 -3.7889 1.0061 1DSPA H10S 1338 4.901 5.107 7.782 -1.6154 1.3343 -2.2776 1DSPA C211 1339 4.695 5.128 7.810 0.9635 0.3062 0.3433 1DSPA H11R 1340 4.692 5.220 7.748 0.1158 0.0600 0.0041 1DSPA H11S 1341 4.708 5.149 7.918 1.0518 -1.0201 0.6052 1DSPA C212 1342 4.558 5.057 7.792 -0.8839 0.6483 0.0729 1DSPA H12R 1343 4.541 4.979 7.869 -0.3591 0.6230 0.1682 1DSPA H12S 1344 4.552 5.010 7.691 -0.6864 0.6928 0.0395 1DSPA C213 1345 4.442 5.158 7.806 0.0210 -0.5147 0.0381 1DSPA H13R 1346 4.463 5.246 7.740 0.7485 -0.5462 0.2235 1DSPA H13S 1347 4.464 5.191 7.910 1.1535 -0.7038 -0.1267 1DSPA C214 1348 4.300 5.105 7.795 -0.1178 0.4933 0.6392 1DSPA H14R 1349 4.222 5.182 7.812 0.7098 1.5530 -0.2199 1DSPA H14S 1350 4.290 5.022 7.868 0.6569 -0.2498 -0.0853 1DSPA C215 1351 4.267 5.035 7.659 -0.2835 0.4399 0.2787 1DSPA H15R 1352 4.162 5.001 7.669 -0.6180 0.9433 -1.3564 1DSPA H15S 1353 4.328 4.945 7.639 0.0355 0.4255 1.2485 1DSPA C216 1354 4.280 5.143 7.542 0.7252 -0.5668 0.1356 1DSPA H16R 1355 4.385 5.178 7.539 0.9814 -1.2770 0.6956 1DSPA H16S 1356 4.212 5.227 7.567 1.8826 0.6402 -0.6396 1DSPA C217 1357 4.236 5.097 7.405 -0.6111 0.0935 -0.2519 1DSPA H17R 1358 4.298 5.008 7.384 -0.6826 -0.3332 1.2630 1DSPA H17S 1359 4.274 5.174 7.334 -1.2602 0.6344 -0.0353 1DSPA C218 1360 4.095 5.063 7.374 0.0942 -0.1932 -0.6636 1DSPA H18R 1361 4.064 5.000 7.460 -1.8200 0.7440 -0.6190 1DSPA H18S 1362 4.076 5.012 7.277 -2.0633 -1.5141 0.3779 1DSPA H18T 1363 4.027 5.151 7.376 -0.2571 -0.4679 -0.3434 1DSPA C33 1364 5.317 4.989 8.250 0.4916 -0.0770 -0.0835 1DSPA H3X 1365 5.412 4.944 8.215 0.6525 -0.1304 0.4108 1DSPA H3Y 1366 5.341 5.083 8.304 0.0444 -0.2722 0.4727 1DSPA C34 1367 5.226 5.007 8.125 -0.1828 -0.4345 -0.1305 1DSPA H4X 1368 5.139 5.066 8.161 1.4657 1.6247 0.6851 1DSPA H4Y 1369 5.197 4.908 8.083 2.5954 -2.2186 1.8444 1DSPA C35 1370 5.302 5.081 8.023 0.7431 0.2259 1.0255 1DSPA H5X 1371 5.363 5.006 7.968 0.0522 1.3048 -1.3852 1DSPA H5Y 1372 5.368 5.158 8.068 0.9301 -1.7405 4.4263 1DSPA C36 1373 5.215 5.152 7.919 -0.3885 0.1534 0.1376 1DSPA H6X 1374 5.154 5.237 7.956 -1.0677 -0.7798 1.2161 1DSPA H6Y 1375 5.147 5.077 7.874 -1.7864 0.3658 1.7794 1DSPA C37 1376 5.311 5.209 7.814 0.4240 0.0904 -0.1872 1DSPA H7X 1377 5.411 5.231 7.856 0.0356 0.7101 0.4380 1DSPA H7Y 1378 5.273 5.307 7.777 1.2323 1.5225 2.5287 1DSPA C38 1379 5.315 5.122 7.690 -0.1290 0.4438 0.1652 1DSPA H8X 1380 5.213 5.115 7.645 1.3576 0.5546 -3.5915 1DSPA H8Y 1381 5.348 5.020 7.719 -0.7556 0.4592 0.9692 1DSPA C39 1382 5.404 5.182 7.573 -0.0008 -0.3681 0.3145 1DSPA H9X 1383 5.501 5.212 7.617 0.4297 -0.2750 -0.6777 1DSPA H9Y 1384 5.365 5.277 7.532 0.8618 -0.7412 -1.4335 1DSPA C310 1385 5.437 5.086 7.457 0.7145 -0.4960 -0.9191 1DSPA H10X 1386 5.474 4.987 7.492 0.2316 -0.9164 -1.5746 1DSPA H10Y 1387 5.508 5.141 7.391 -0.2260 -0.7710 -2.2023 1DSPA C311 1388 5.310 5.064 7.368 0.1147 0.8582 -0.1867 1DSPA H11X 1389 5.278 5.167 7.345 -0.2995 0.7490 -0.1011 1DSPA H11Y 1390 5.228 5.019 7.428 1.5048 -0.2235 0.9812 1DSPA C312 1391 5.332 4.979 7.241 -0.0614 -0.4344 -0.2018 1DSPA H12X 1392 5.393 5.043 7.174 1.9427 -0.6931 1.2877 1DSPA H12Y 1393 5.236 4.966 7.185 0.8916 -1.1968 -1.7216 1DSPA C313 1394 5.413 4.848 7.253 0.1771 0.2274 0.7581 1DSPA H13X 1395 5.347 4.769 7.295 0.7900 0.1525 1.6198 1DSPA H13Y 1396 5.491 4.851 7.332 -1.2983 -2.1647 2.4612 1DSPA C314 1397 5.463 4.821 7.111 -0.8531 -0.0176 0.8970 1DSPA H14X 1398 5.543 4.893 7.086 -0.7337 0.2069 1.8600 1DSPA H14Y 1399 5.376 4.830 7.043 -0.8956 0.8261 1.0502 1DSPA C315 1400 5.521 4.683 7.091 -0.7877 -0.0932 -0.3768 1DSPA H15X 1401 5.442 4.606 7.101 -1.0956 0.4033 1.2627 1DSPA H15Y 1402 5.577 4.668 7.186 -0.6310 -1.7274 -0.7008 1DSPA C316 1403 5.601 4.657 6.963 0.5252 0.2929 1.0060 1DSPA H16X 1404 5.705 4.694 6.977 0.6708 -0.0475 0.8339 1DSPA H16Y 1405 5.542 4.721 6.895 -0.0504 0.6785 1.8584 1DSPA C317 1406 5.612 4.507 6.917 -0.1075 -0.4290 0.5007 1DSPA H17X 1407 5.514 4.478 6.874 -0.4490 -0.8056 1.4993 1DSPA H17Y 1408 5.624 4.454 7.014 0.9175 1.4075 1.4447 1DSPA C318 1409 5.704 4.495 6.793 -0.4878 0.2935 -0.6529 1DSPA H18X 1410 5.805 4.512 6.836 -0.5882 -1.4472 0.3417 1DSPA H18Y 1411 5.670 4.571 6.719 -2.8916 -0.9206 -0.9006 1DSPA H18Z 1412 5.695 4.390 6.757 1.8113 -0.0352 -0.4165 2AGLCN C1 1413 5.041 4.975 9.583 0.0838 -0.1316 -0.5574 2AGLCN H1 1414 5.133 4.925 9.547 -0.0287 -0.1527 -0.8247 2AGLCN C5 1415 4.967 5.116 9.771 -0.0226 -0.3707 -0.4986 2AGLCN H5 1416 4.918 5.181 9.695 1.2472 0.2532 -0.8097 2AGLCN O5 1417 5.074 5.057 9.694 -0.1427 0.7460 -1.0343 2AGLCN C2 1418 4.940 4.869 9.622 -0.2795 1.1124 -0.3928 2AGLCN H2 1419 4.990 4.810 9.702 1.5288 1.7892 -0.9722 2AGLCN N 1420 4.930 4.762 9.523 0.1143 0.4788 -0.3531 2AGLCN HN1 1421 5.016 4.745 9.468 0.2827 -0.1422 0.0960 2AGLCN HN2 1422 4.861 4.806 9.458 2.0042 0.4683 -2.4808 2AGLCN HN3 1423 4.901 4.673 9.569 -1.2994 1.2443 0.3239 2AGLCN C3 1424 4.815 4.936 9.687 0.4817 0.6584 0.0830 2AGLCN H3 1425 4.769 5.001 9.610 -1.1537 -0.5219 0.0125 2AGLCN O3 1426 4.709 4.840 9.721 -0.5716 0.1750 0.1733 2AGLCN HO3 1427 4.736 4.808 9.808 0.7267 -1.6656 -0.8604 2AGLCN C4 1428 4.857 5.017 9.809 -0.0154 0.6113 -0.3838 2AGLCN H4 1429 4.906 4.957 9.889 -0.3965 0.6572 -0.1167 2AGLCN O4 1430 4.754 5.108 9.857 -0.1092 -0.4428 -0.1110 2AGLCN C6 1431 5.013 5.210 9.878 -0.7896 0.5440 0.8338 2AGLCN H61 1432 4.931 5.272 9.919 -0.8264 1.0005 0.0875 2AGLCN H62 1433 5.087 5.278 9.831 -1.2814 1.0666 0.8020 2AGLCN O6 1434 5.085 5.136 9.981 0.2956 -0.4034 0.3036 2AGLCN HO6 1435 5.167 5.104 9.943 -0.9231 -0.7106 -2.2956 3AMAN C1 1436 4.645 5.061 9.939 0.1072 0.0126 -0.3881 3AMAN H1 1437 4.576 5.009 9.869 -0.4416 -0.2929 0.3730 3AMAN C5 1438 4.765 5.014 10.143 -0.4055 0.5564 0.6634 3AMAN H5 1439 4.864 5.035 10.098 0.5005 -1.6949 1.4623 3AMAN O5 1440 4.681 4.962 10.038 -0.7822 -0.1416 -0.3446 3AMAN C2 1441 4.572 5.177 10.004 -0.0129 -0.2100 0.4469 3AMAN H2 1442 4.565 5.261 9.931 0.6054 0.2367 0.8904 3AMAN O2 1443 4.441 5.133 10.057 0.4216 -0.1919 0.2181 3AMAN O2A 1444 4.317 5.337 10.134 -0.2920 0.2171 0.2852 3AMAN O2C 1445 4.294 5.270 9.889 -0.1035 -0.3978 0.3856 3AMAN N2 1446 3.915 5.043 10.148 0.4061 0.6419 -0.2693 3AMAN HN21 1447 3.906 5.145 10.166 -2.1069 0.8117 -1.9559 3AMAN HN22 1448 3.827 4.995 10.176 0.9359 0.7722 1.8616 3AMAN HN23 1449 3.929 5.032 10.046 -1.9327 2.4107 -0.8674 3AMAN C25 1450 4.034 4.991 10.216 0.4691 -0.4918 -0.0581 3AMAN H25A 1451 4.043 4.888 10.179 -1.2085 -1.2057 1.3971 3AMAN H25B 1452 4.005 4.986 10.322 -2.5450 0.7859 -0.7137 3AMAN C24 1453 4.160 5.084 10.204 0.0686 0.0958 0.9934 3AMAN H24A 1454 4.250 5.043 10.255 0.7605 -2.1164 -1.7733 3AMAN H24B 1455 4.145 5.177 10.264 -0.3206 -0.1174 1.2250 3AMAN O2B 1456 4.185 5.126 10.064 0.2071 -0.1771 0.0327 3AMAN P2A 1457 4.309 5.227 10.033 0.7083 -0.4969 -0.0832 3AMAN C3 1458 4.665 5.239 10.107 -0.9445 0.4553 -0.0110 3AMAN H3 1459 4.753 5.270 10.047 -0.3993 0.0626 0.5680 3AMAN O3 1460 4.600 5.354 10.158 -0.0371 0.2680 -0.3974 3AMAN HO3 1461 4.514 5.327 10.189 -0.0191 0.3833 -0.2486 3AMAN C4 1462 4.710 5.136 10.209 -0.3540 -0.1701 -0.0726 3AMAN H4 1463 4.623 5.111 10.274 -1.0407 0.4392 -0.7331 3AMAN O4 1464 4.812 5.197 10.294 -0.0190 0.7345 -0.2662 3AMAN HO4 1465 4.767 5.239 10.367 -0.8443 0.3833 -0.5610 3AMAN C6 1466 4.785 4.905 10.237 -0.4789 -0.4627 -0.4850 3AMAN H61 1467 4.847 4.932 10.325 -3.8781 -1.5879 2.5064 3AMAN H62 1468 4.835 4.822 10.182 2.3342 1.4501 -1.0569 3AMAN O6 1469 4.656 4.852 10.283 -0.9466 0.2956 -1.1078 4AMAN C1 1470 4.654 4.769 10.393 0.4268 -0.3065 0.7777 4AMAN H1 1471 4.724 4.684 10.377 -0.4234 -1.7830 4.0582 4AMAN C5 1472 4.614 4.946 10.548 -0.6933 0.5163 0.2108 4AMAN H5 1473 4.620 5.029 10.474 2.6075 -1.2923 -1.7747 4AMAN O5 1474 4.699 4.838 10.509 -0.2719 -0.5559 0.0896 4AMAN C2 1475 4.509 4.715 10.402 -0.2675 -0.3713 0.7557 4AMAN H2 1476 4.485 4.672 10.303 3.4125 2.2685 -1.5326 4AMAN O2 1477 4.487 4.618 10.502 -0.0058 0.4204 -0.4875 4AMAN C3 1478 4.423 4.837 10.420 -0.8326 -0.5383 0.3127 4AMAN H3 1479 4.451 4.910 10.341 2.1825 -1.5004 0.3437 4AMAN O3 1480 4.284 4.811 10.409 0.2229 0.1330 0.6638 4AMAN HO3 1481 4.270 4.723 10.444 0.9261 -0.2172 0.1033 4AMAN C4 1482 4.465 4.910 10.548 0.5408 0.0202 -0.3645 4AMAN H4 1483 4.451 4.843 10.635 0.5476 0.8930 0.3288 4AMAN O4 1484 4.374 5.022 10.571 0.4621 -0.1448 -1.1775 4AMAN HO4 1485 4.286 5.004 10.538 -0.3846 1.5768 -0.0325 4AMAN C6 1486 4.662 4.999 10.680 -0.3801 -0.2190 0.6148 4AMAN H61 1487 4.662 4.920 10.758 2.0373 0.6393 1.5849 4AMAN H62 1488 4.596 5.084 10.711 1.1492 2.4516 -2.7914 4AMAN O6 1489 4.794 5.041 10.689 -0.0362 -0.0161 0.5173 4AMAN HO6 1490 4.857 4.977 10.721 0.1654 0.6034 1.4005 5AMAN C1 1491 4.538 4.485 10.471 0.1141 -0.1419 -0.3586 5AMAN H1 1492 4.541 4.468 10.361 1.5693 -0.2326 -0.3301 5AMAN C5 1493 4.678 4.483 10.660 -0.0495 -0.9221 -0.3906 5AMAN H5 1494 4.645 4.583 10.696 1.7390 -0.1721 -0.6977 5AMAN O5 1495 4.673 4.469 10.517 -0.3765 0.5277 0.5820 5AMAN C2 1496 4.443 4.396 10.539 -0.0884 0.4881 0.0037 5AMAN H2 1497 4.340 4.421 10.506 -0.5006 -0.9007 0.1692 5AMAN O2 1498 4.462 4.257 10.494 -0.0276 0.3018 -0.3692 5AMAN HO2 1499 4.385 4.201 10.503 -0.1467 0.3583 -1.0343 5AMAN C3 1500 4.455 4.403 10.688 -0.4069 0.1560 0.2499 5AMAN H3 1501 4.435 4.508 10.717 2.0933 0.7673 -0.0006 5AMAN O3 1502 4.351 4.333 10.754 -0.5862 0.0882 0.2943 5AMAN HO3 1503 4.366 4.238 10.746 -2.3850 -0.1289 -1.2440 5AMAN C4 1504 4.599 4.380 10.732 0.4425 0.4237 -0.6822 5AMAN H4 1505 4.625 4.276 10.705 1.1928 1.0170 -2.3725 5AMAN O4 1506 4.605 4.385 10.875 0.8288 -0.3724 0.4114 5AMAN HO4 1507 4.571 4.473 10.895 -0.2621 -0.1697 -1.9374 5AMAN C6 1508 4.819 4.486 10.705 0.1030 0.3659 0.3163 5AMAN H61 1509 4.872 4.407 10.646 2.9095 1.2764 1.4421 5AMAN H62 1510 4.834 4.449 10.809 -0.8841 -1.8513 -0.2663 5AMAN O6 1511 4.895 4.606 10.678 0.4012 0.0475 -0.3921 5AMAN O6A 1512 5.076 4.620 10.845 0.2658 -0.1854 0.0618 5AMAN O6C 1513 4.967 4.844 10.748 -0.6700 0.2132 -0.0447 5AMAN N6 1514 4.909 4.968 11.165 0.5475 0.4858 0.3057 5AMAN HN63 1515 4.938 4.913 11.243 1.8531 1.4930 0.5796 5AMAN C65 1516 4.861 4.903 11.042 0.1331 -0.3007 -0.1772 5AMAN H65A 1517 4.919 4.943 10.956 0.6994 0.4914 0.5556 5AMAN H65B 1518 4.756 4.935 11.025 -0.8723 -1.9339 2.4782 5AMAN C64 1519 4.874 4.753 11.039 0.4393 0.5622 -0.1649 5AMAN H64A 1520 4.807 4.714 11.118 0.8215 -0.1859 -0.1984 5AMAN H64B 1521 4.977 4.726 11.072 -0.8011 -1.0990 2.7031 5AMAN O6B 1522 4.833 4.698 10.911 0.2500 -0.0708 -0.2264 5AMAN P6A 1523 4.956 4.699 10.798 -0.0459 -0.2485 -0.2707 78DOPC N 1524 5.727 5.704 9.007 -0.5068 -0.2854 0.2669 78DOPC C12 1525 5.723 5.551 9.022 0.1524 0.0749 -0.1538 78DOPC H12A 1526 5.775 5.523 9.112 -0.6612 0.0707 0.3354 78DOPC H12B 1527 5.770 5.501 8.939 -0.1250 -0.0329 -0.2505 78DOPC C13 1528 5.868 5.744 8.989 -0.0912 -0.6163 -0.2760 78DOPC H13A 1529 5.937 5.679 9.042 -0.4680 -1.4909 -0.8373 78DOPC H13B 1530 5.897 5.747 8.885 -2.0834 0.8577 -0.8539 78DOPC H13C 1531 5.881 5.839 9.038 -1.8409 -0.4607 -0.0411 78DOPC C14 1532 5.664 5.774 9.117 -0.0506 0.1163 0.1561 78DOPC H14A 1533 5.690 5.878 9.121 2.7423 -0.5036 0.0849 78DOPC H14B 1534 5.557 5.771 9.101 -0.3391 -1.3089 2.0285 78DOPC H14C 1535 5.684 5.716 9.206 1.7018 -1.5338 -1.2088 78DOPC C15 1536 5.646 5.746 8.890 0.3533 0.0700 0.5011 78DOPC H15A 1537 5.541 5.725 8.902 0.4061 -1.8484 -1.6155 78DOPC H15B 1538 5.659 5.696 8.795 -2.0956 3.1671 -1.6867 78DOPC H15C 1539 5.665 5.849 8.861 0.4073 -0.5199 -1.7544 78DOPC C11 1540 5.591 5.474 9.040 0.2098 0.0968 1.4278 78DOPC H11A 1541 5.608 5.368 9.068 0.2595 -0.1527 0.5009 78DOPC H11B 1542 5.532 5.528 9.117 -2.2352 -0.7303 0.2237 78DOPC P 1543 5.375 5.443 8.879 0.2704 -0.0186 0.0983 78DOPC O13 1544 5.309 5.573 8.869 0.4539 0.1872 -0.3445 78DOPC O14 1545 5.324 5.342 8.973 0.3329 -0.0101 -0.5430 78DOPC O12 1546 5.529 5.478 8.912 0.5375 -0.1753 0.1537 78DOPC O11 1547 5.377 5.378 8.736 -0.0013 -0.2429 0.2960 78DOPC C1 1548 5.435 5.441 8.620 0.0407 0.1688 0.2294 78DOPC HA 1549 5.470 5.356 8.558 1.7595 0.7636 0.3134 78DOPC HB 1550 5.523 5.507 8.636 1.1309 -0.7883 -1.4998 78DOPC C2 1551 5.331 5.525 8.544 -0.1313 -0.1435 -0.1205 78DOPC HS 1552 5.254 5.563 8.614 -0.2491 -1.7180 0.6693 78DOPC O21 1553 5.274 5.444 8.441 -0.5523 -0.2074 -0.8509 78DOPC C21 1554 5.180 5.489 8.376 0.1170 0.1692 0.0900 78DOPC O22 1555 5.125 5.600 8.391 -0.0881 0.2831 0.0291 78DOPC C22 1556 5.147 5.390 8.256 0.5872 0.1850 -0.4160 78DOPC H2R 1557 5.056 5.334 8.284 1.9688 -1.2625 1.5047 78DOPC H2S 1558 5.238 5.327 8.240 0.9474 0.5345 0.2401 78DOPC C3 1559 5.401 5.650 8.484 0.7218 -0.3560 0.2768 78DOPC HX 1560 5.449 5.709 8.565 -0.1963 2.2957 -0.9903 78DOPC HY 1561 5.327 5.716 8.434 -1.1991 -2.5046 0.1256 78DOPC O31 1562 5.505 5.616 8.384 0.2306 0.7389 0.1136 78DOPC C31 1563 5.544 5.721 8.316 -0.8991 -0.5905 -0.0581 78DOPC O32 1564 5.500 5.831 8.327 -0.1991 -0.1099 -0.1311 78DOPC C32 1565 5.658 5.686 8.220 0.3856 -0.0176 0.1265 78DOPC H2X 1566 5.721 5.777 8.214 -0.9450 1.0602 1.5039 78DOPC H2Y 1567 5.720 5.604 8.263 2.6454 1.2489 -0.5663 78DOPC C23 1568 5.122 5.459 8.121 0.0262 0.0480 -0.2531 78DOPC H3R 1569 5.053 5.545 8.138 0.4319 0.5405 -1.0084 78DOPC H3S 1570 5.063 5.394 8.053 -2.9725 1.0635 1.2065 78DOPC C24 1571 5.246 5.510 8.045 0.8753 0.2622 0.4186 78DOPC H4R 1572 5.300 5.414 8.028 0.4407 0.2503 -1.0537 78DOPC H4S 1573 5.318 5.573 8.101 0.8533 -1.0706 1.9965 78DOPC C25 1574 5.211 5.591 7.913 -0.7723 -0.0082 -0.3728 78DOPC H5R 1575 5.163 5.524 7.838 -0.5782 -0.0345 -0.4754 78DOPC H5S 1576 5.311 5.606 7.867 -0.6910 -1.8249 -0.8550 78DOPC C26 1577 5.129 5.724 7.925 0.5672 0.3557 -0.0013 78DOPC H6R 1578 5.022 5.700 7.944 -0.0844 0.9235 -2.5215 78DOPC H6S 1579 5.122 5.772 7.825 -1.6740 0.5569 0.2071 78DOPC C27 1580 5.193 5.823 8.024 0.1609 -0.4039 0.2081 78DOPC H7R 1581 5.230 5.769 8.113 1.1090 -0.2278 -0.0601 78DOPC H7S 1582 5.119 5.895 8.064 -0.9405 -0.3894 -1.6973 78DOPC C28 1583 5.315 5.901 7.959 -0.8499 0.2824 -0.4845 78DOPC H8R 1584 5.278 5.960 7.873 -1.1439 1.6990 0.5805 78DOPC H8S 1585 5.376 5.816 7.919 0.4494 1.0613 -0.2246 78DOPC C29 1586 5.397 5.987 8.053 0.6989 0.2067 -0.0925 78DOPC H9R 1587 5.390 5.965 8.161 -1.0059 2.5118 0.3496 78DOPC C210 1588 5.465 6.094 8.014 0.1465 0.0088 -0.2755 78DOPC H10R 1589 5.521 6.144 8.095 1.9451 -4.1532 1.3403 78DOPC C211 1590 5.489 6.144 7.877 -0.6486 -0.1976 -0.7600 78DOPC H11R 1591 5.497 6.254 7.889 -0.5069 -0.0517 -2.0271 78DOPC H11S 1592 5.398 6.138 7.813 -0.1253 0.1325 -1.5527 78DOPC C212 1593 5.611 6.102 7.796 -0.0342 0.1532 -0.1153 78DOPC H12R 1594 5.692 6.076 7.868 0.9045 -0.7164 -1.4518 78DOPC H12S 1595 5.637 6.182 7.723 -2.5319 1.9167 0.7811 78DOPC C213 1596 5.588 5.969 7.712 0.2841 -0.3954 -0.4833 78DOPC H13R 1597 5.498 5.979 7.648 -1.6408 0.8420 2.2317 78DOPC H13S 1598 5.570 5.892 7.790 0.0210 -0.1015 -0.2535 78DOPC C214 1599 5.718 5.927 7.643 0.2856 0.4202 0.2117 78DOPC H14R 1600 5.705 5.830 7.589 2.7331 -1.8465 3.2926 78DOPC H14S 1601 5.779 5.900 7.732 -1.8079 0.2240 1.6624 78DOPC C215 1602 5.779 6.041 7.557 0.1942 0.4307 -0.1461 78DOPC H15R 1603 5.875 6.013 7.508 -0.6674 -3.2753 0.0566 78DOPC H15S 1604 5.804 6.115 7.636 -4.1021 1.2373 0.7139 78DOPC C216 1605 5.689 6.102 7.447 0.2255 0.0356 -0.2089 78DOPC H16R 1606 5.740 6.195 7.414 1.2861 -1.6415 -3.8316 78DOPC H16S 1607 5.598 6.133 7.502 0.4568 0.2788 0.0361 78DOPC C217 1608 5.656 6.011 7.329 -0.2211 0.0810 0.1987 78DOPC H17R 1609 5.596 5.925 7.366 -2.6649 1.1958 -0.9909 78DOPC H17S 1610 5.759 5.989 7.293 0.2821 0.5166 1.3284 78DOPC C218 1611 5.574 6.086 7.219 -0.1923 -0.1919 0.2405 78DOPC H18R 1612 5.488 6.142 7.260 -0.6372 0.0858 -1.0373 78DOPC H18S 1613 5.544 6.025 7.132 2.1418 -1.7758 0.4358 78DOPC H18T 1614 5.647 6.163 7.184 -0.1739 -0.9396 -1.4436 78DOPC C33 1615 5.604 5.639 8.080 0.4443 0.3838 -0.1238 78DOPC H3X 1616 5.537 5.718 8.039 -0.4251 -0.4816 -0.4195 78DOPC H3Y 1617 5.537 5.556 8.111 -0.3778 2.0854 3.2302 78DOPC C34 1618 5.704 5.623 7.969 -0.4146 0.9338 0.8068 78DOPC H4X 1619 5.791 5.566 8.008 0.4550 1.2471 -0.5593 78DOPC H4Y 1620 5.756 5.718 7.944 -0.4105 0.2820 -1.9813 78DOPC C35 1621 5.656 5.553 7.839 -0.0827 0.3072 -0.3301 78DOPC H5X 1622 5.581 5.627 7.805 -0.1388 2.5948 4.0513 78DOPC H5Y 1623 5.613 5.453 7.864 -0.2788 -0.4093 -3.1919 78DOPC C36 1624 5.767 5.535 7.738 1.2568 -0.5635 -0.3529 78DOPC H6X 1625 5.793 5.629 7.684 -3.9543 1.5744 0.2515 78DOPC H6Y 1626 5.857 5.502 7.794 1.0703 0.1980 0.4216 78DOPC C37 1627 5.737 5.437 7.620 0.4194 -0.4893 -0.0532 78DOPC H7X 1628 5.814 5.443 7.540 -1.2121 0.1884 -1.6374 78DOPC H7Y 1629 5.738 5.336 7.667 2.2104 -0.6241 -0.3099 78DOPC C38 1630 5.612 5.466 7.543 0.2607 -0.5104 -0.8228 78DOPC H8X 1631 5.529 5.465 7.617 1.8515 -1.9260 1.0500 78DOPC H8Y 1632 5.590 5.378 7.478 -1.1931 -1.8230 1.3003 78DOPC C39 1633 5.616 5.585 7.463 -0.6429 -0.2425 -0.2012 78DOPC H9X 1634 5.590 5.675 7.520 -2.8285 0.0629 -1.5556 78DOPC C310 1635 5.628 5.603 7.332 0.2929 0.0656 -0.8221 78DOPC H10X 1636 5.637 5.700 7.282 1.1372 -0.5767 -1.9767 78DOPC C311 1637 5.653 5.490 7.237 0.0576 -0.4952 -0.4606 78DOPC H11X 1638 5.665 5.394 7.293 -0.4750 0.3370 1.1392 78DOPC H11Y 1639 5.750 5.513 7.188 0.5128 0.9941 1.0699 78DOPC C312 1640 5.547 5.470 7.123 -0.7163 -0.4177 0.1152 78DOPC H12X 1641 5.600 5.399 7.057 2.0395 -0.2653 2.0039 78DOPC H12Y 1642 5.539 5.559 7.057 -3.3911 -1.1370 -0.6784 78DOPC C313 1643 5.406 5.428 7.167 0.1614 0.1445 0.8330 78DOPC H13X 1644 5.420 5.333 7.222 -0.8134 0.7892 2.3015 78DOPC H13Y 1645 5.370 5.492 7.251 3.3247 0.8257 1.8219 78DOPC C314 1646 5.297 5.411 7.059 0.2951 -0.8007 -0.3771 78DOPC H14X 1647 5.295 5.503 6.996 1.7261 0.1464 0.8933 78DOPC H14Y 1648 5.329 5.323 6.998 2.5599 -0.5766 0.3884 78DOPC C315 1649 5.149 5.393 7.111 -0.3551 -0.1538 -0.8931 78DOPC H15X 1650 5.107 5.475 7.173 1.0334 -0.6683 0.8061 78DOPC H15Y 1651 5.155 5.298 7.168 3.4293 1.0125 0.9968 78DOPC C316 1652 5.054 5.377 6.993 0.2912 0.6717 0.2200 78DOPC H16X 1653 5.097 5.304 6.921 -0.5216 -1.1754 1.5348 78DOPC H16Y 1654 4.952 5.343 7.020 -0.4513 2.5667 -0.0228 78DOPC C317 1655 5.028 5.514 6.925 0.1251 0.7152 0.7099 78DOPC H17X 1656 4.985 5.589 6.995 0.5238 1.6570 -0.0310 78DOPC H17Y 1657 5.119 5.550 6.874 0.0359 -0.3958 -0.2710 78DOPC C318 1658 4.915 5.488 6.820 -0.2714 -0.4475 0.2694 78DOPC H18X 1659 4.818 5.467 6.868 -0.1088 0.2826 0.9472 78DOPC H18Y 1660 4.904 5.582 6.761 2.7839 -0.9992 -1.3789 78DOPC H18Z 1661 4.944 5.399 6.761 0.8627 0.4107 -0.5102 79DOPC N 1662 5.112 4.137 9.158 -0.0814 -0.3457 -0.1750 79DOPC C12 1663 5.075 4.150 9.010 -0.7365 1.0652 0.1879 79DOPC H12A 1664 5.090 4.253 8.982 -0.5655 0.9871 -0.0122 79DOPC H12B 1665 4.971 4.133 8.990 -1.0003 2.3416 0.4036 79DOPC C13 1666 5.099 3.996 9.199 -0.1902 -0.6303 0.7049 79DOPC H13A 1667 4.997 3.968 9.217 -0.5770 0.6137 0.5185 79DOPC H13B 1668 5.145 3.936 9.122 -1.3769 -0.1311 -0.4237 79DOPC H13C 1669 5.157 3.977 9.289 -0.3452 2.0271 1.4513 79DOPC C14 1670 5.041 4.230 9.255 0.1675 0.2588 0.2852 79DOPC H14A 1671 5.038 4.185 9.353 -2.4539 0.3639 0.3436 79DOPC H14B 1672 5.101 4.319 9.263 1.5821 -0.7598 1.4499 79DOPC H14C 1673 4.942 4.253 9.218 -1.0627 0.0873 3.1909 79DOPC C15 1674 5.255 4.179 9.168 -0.2183 0.2927 0.0521 79DOPC H15A 1675 5.272 4.273 9.119 -2.1276 0.2468 -0.7811 79DOPC H15B 1676 5.314 4.102 9.119 0.9867 0.9816 0.3798 79DOPC H15C 1677 5.293 4.196 9.267 0.1773 0.2725 -0.0927 79DOPC C11 1678 5.150 4.055 8.916 -0.2070 -0.1837 0.2241 79DOPC H11A 1679 5.153 4.086 8.809 -0.8584 -0.0286 0.2473 79DOPC H11B 1680 5.260 4.055 8.933 0.1677 0.2239 -1.8329 79DOPC P 1681 4.978 3.868 8.843 -0.0505 -0.0085 -0.5165 79DOPC O13 1682 4.867 3.967 8.852 -0.6915 0.6068 0.2581 79DOPC O14 1683 4.946 3.728 8.885 -0.3326 -0.1170 -0.9009 79DOPC O12 1684 5.106 3.917 8.924 0.0026 0.2859 0.4675 79DOPC O11 1685 5.036 3.862 8.699 -0.7596 -0.5542 -0.3500 79DOPC C1 1686 5.008 3.955 8.593 0.3488 0.2454 -0.6096 79DOPC HA 1687 5.093 3.956 8.521 -0.1453 -1.0045 -1.2409 79DOPC HB 1688 4.979 4.055 8.629 0.0243 -0.2748 0.6178 79DOPC C2 1689 4.881 3.910 8.509 0.0546 -1.0948 0.4851 79DOPC HS 1690 4.797 3.894 8.579 -1.4978 1.5267 -0.6471 79DOPC O21 1691 4.921 3.785 8.449 -0.3154 -0.4079 0.2697 79DOPC C21 1692 4.832 3.728 8.384 0.3730 0.3285 -0.1607 79DOPC O22 1693 4.713 3.746 8.384 0.5565 0.0796 0.6433 79DOPC C22 1694 4.907 3.618 8.310 -0.4257 0.2365 0.3396 79DOPC H2R 1695 4.837 3.540 8.273 -0.1113 0.2029 -0.1889 79DOPC H2S 1696 4.973 3.566 8.383 0.3342 1.1424 0.3089 79DOPC C3 1697 4.834 4.021 8.404 0.3431 0.0416 -0.2494 79DOPC HX 1698 4.813 4.117 8.458 2.9755 0.6225 -0.1394 79DOPC HY 1699 4.739 3.984 8.360 -0.5191 -0.4393 1.8717 79DOPC O31 1700 4.933 4.042 8.300 -0.0512 -0.3567 0.5145 79DOPC C31 1701 5.025 4.138 8.316 0.2239 0.1915 0.0918 79DOPC O32 1702 5.024 4.215 8.405 0.6830 0.3093 0.1094 79DOPC C32 1703 5.136 4.125 8.206 0.1451 0.6540 0.4513 79DOPC H2X 1704 5.207 4.210 8.210 -1.3471 1.9792 0.0116 79DOPC H2Y 1705 5.189 4.030 8.228 2.5778 1.4481 -1.5252 79DOPC C23 1706 4.989 3.663 8.190 0.0920 0.1005 -0.0777 79DOPC H3R 1707 5.061 3.588 8.151 0.0258 -0.5359 1.0087 79DOPC H3S 1708 5.043 3.758 8.211 -1.6938 0.7021 2.1235 79DOPC C24 1709 4.907 3.709 8.070 1.1077 -0.2384 -0.4454 79DOPC H4R 1710 4.851 3.802 8.093 1.1690 -0.5938 1.3009 79DOPC H4S 1711 4.828 3.636 8.041 -0.5390 2.1173 -2.3345 79DOPC C25 1712 4.993 3.733 7.950 -0.3641 0.3570 0.3332 79DOPC H5R 1713 5.010 3.627 7.923 0.0987 0.4659 0.1882 79DOPC H5S 1714 5.089 3.776 7.986 -0.2712 -0.0543 0.5773 79DOPC C26 1715 4.940 3.825 7.843 -0.4298 0.2319 -0.9961 79DOPC H6R 1716 4.904 3.920 7.889 -1.7893 -0.6228 -0.2252 79DOPC H6S 1717 4.854 3.792 7.782 -1.0013 1.6260 -0.9929 79DOPC C27 1718 5.040 3.853 7.738 0.2066 0.6080 -1.1585 79DOPC H7R 1719 5.075 3.759 7.691 0.4211 1.2818 -2.4055 79DOPC H7S 1720 5.126 3.895 7.795 1.6819 -2.0316 -1.2672 79DOPC C28 1721 5.003 3.945 7.624 -0.9571 0.1699 0.1710 79DOPC H8R 1722 5.098 3.974 7.574 -0.2350 1.2365 2.0749 79DOPC H8S 1723 4.961 4.039 7.665 -0.0012 0.6894 -0.0063 79DOPC C29 1724 4.917 3.873 7.523 -0.2522 0.5401 0.3766 79DOPC H9R 1725 4.959 3.781 7.482 -0.4699 1.9216 -3.2846 79DOPC C210 1726 4.796 3.924 7.486 0.3813 0.6405 -0.8570 79DOPC H10R 1727 4.732 3.863 7.421 2.1810 -1.9062 -0.3659 79DOPC C211 1728 4.741 4.063 7.513 0.3240 -0.8422 0.2587 79DOPC H11R 1729 4.827 4.134 7.519 -0.4207 0.1512 -0.5206 79DOPC H11S 1730 4.682 4.065 7.608 -1.4643 0.4642 -0.8139 79DOPC C212 1731 4.653 4.115 7.395 0.2064 -0.6523 -0.1240 79DOPC H12R 1732 4.590 4.194 7.441 0.9473 -0.4948 0.6546 79DOPC H12S 1733 4.594 4.029 7.356 1.4014 -2.1472 1.2237 79DOPC C213 1734 4.728 4.183 7.285 -0.1946 -0.5011 0.2581 79DOPC H13R 1735 4.824 4.130 7.267 -0.4049 -0.0644 -2.6477 79DOPC H13S 1736 4.754 4.287 7.316 -1.8683 -0.7177 2.6528 79DOPC C214 1737 4.656 4.201 7.151 0.1218 0.4048 -0.3288 79DOPC H14R 1738 4.566 4.263 7.173 0.5507 0.3526 1.8415 79DOPC H14S 1739 4.634 4.104 7.101 0.5209 0.0939 0.0872 79DOPC C215 1740 4.751 4.277 7.059 -0.4654 0.3489 0.4850 79DOPC H15R 1741 4.836 4.207 7.044 -1.0583 -0.2766 -0.0014 79DOPC H15S 1742 4.785 4.373 7.102 -2.4871 1.6256 -0.5892 79DOPC C216 1743 4.686 4.319 6.926 -0.0771 -0.3353 0.0055 79DOPC H16R 1744 4.598 4.383 6.951 -0.7114 -1.7186 1.5492 79DOPC H16S 1745 4.657 4.218 6.890 -0.3736 -0.1802 -0.1952 79DOPC C217 1746 4.759 4.395 6.825 0.3643 0.3763 0.7900 79DOPC H17R 1747 4.703 4.404 6.730 1.3626 0.6345 0.2010 79DOPC H17S 1748 4.839 4.325 6.791 -1.2241 -0.0801 -2.3697 79DOPC C218 1749 4.808 4.531 6.869 0.0811 -0.1328 -0.0472 79DOPC H18R 1750 4.729 4.610 6.874 0.2465 0.2233 -2.1854 79DOPC H18S 1751 4.869 4.566 6.783 2.0041 -0.8459 0.9701 79DOPC H18T 1752 4.867 4.530 6.963 0.2575 -2.0480 -0.1415 79DOPC C33 1753 5.091 4.114 8.053 -0.0463 -0.4643 0.3570 79DOPC H3X 1754 4.990 4.067 8.040 0.4826 -1.7035 0.5678 79DOPC H3Y 1755 5.164 4.048 8.001 -2.9653 -1.6986 -2.5669 79DOPC C34 1756 5.101 4.254 7.991 -0.3724 0.4860 -0.0732 79DOPC H4X 1757 5.205 4.293 7.996 -0.0677 -0.1837 -1.0104 79DOPC H4Y 1758 5.031 4.326 8.040 2.3530 2.3382 1.4093 79DOPC C35 1759 5.064 4.257 7.843 -0.5902 -0.0348 0.1321 79DOPC H5X 1760 4.986 4.178 7.833 -1.6375 0.7788 1.3895 79DOPC H5Y 1761 5.140 4.210 7.778 -0.3664 -0.3332 0.5980 79DOPC C36 1762 4.996 4.389 7.798 -0.2094 0.9322 0.1299 79DOPC H6X 1763 4.916 4.416 7.870 0.7875 -1.0474 2.1097 79DOPC H6Y 1764 5.078 4.463 7.808 0.7280 -0.0989 0.2376 79DOPC C37 1765 4.943 4.376 7.660 0.1039 0.5399 0.1917 79DOPC H7X 1766 5.027 4.330 7.603 0.8264 0.0873 1.5849 79DOPC H7Y 1767 4.860 4.302 7.659 0.3191 0.2989 -0.5584 79DOPC C38 1768 4.892 4.510 7.602 -0.4182 0.3298 -0.7565 79DOPC H8X 1769 4.967 4.587 7.627 -0.5776 0.5743 -1.0120 79DOPC H8Y 1770 4.796 4.537 7.651 -1.1910 -2.3193 -0.6178 79DOPC C39 1771 4.852 4.503 7.454 -0.4218 0.3498 0.1574 79DOPC H9X 1772 4.757 4.451 7.440 -0.4896 0.3592 0.5551 79DOPC C310 1773 4.911 4.560 7.346 -0.1098 0.0109 -0.1254 79DOPC H10X 1774 4.855 4.564 7.251 -0.4248 0.1875 0.0657 79DOPC C311 1775 5.023 4.649 7.356 0.0027 -0.2216 0.4708 79DOPC H11X 1776 5.109 4.614 7.296 -0.0811 -2.4555 1.5373 79DOPC H11Y 1777 5.062 4.642 7.460 -1.2025 -0.9824 0.9014 79DOPC C312 1778 4.982 4.794 7.333 0.2903 -0.3754 -0.0243 79DOPC H12X 1779 5.061 4.868 7.355 -0.2418 -0.2820 1.8076 79DOPC H12Y 1780 4.894 4.828 7.393 1.1109 2.0937 -0.1280 79DOPC C313 1781 4.957 4.813 7.183 1.3165 0.2790 0.3682 79DOPC H13X 1782 5.035 4.756 7.128 0.3311 -0.3502 -0.4107 79DOPC H13Y 1783 4.862 4.764 7.151 1.6017 0.2298 -0.4360 79DOPC C314 1784 4.946 4.953 7.118 -0.6265 0.3013 -0.2150 79DOPC H14X 1785 4.876 5.023 7.168 -0.2219 0.3879 0.2409 79DOPC H14Y 1786 5.049 4.994 7.122 -0.0127 -1.1197 -0.8603 79DOPC C315 1787 4.906 4.938 6.969 0.6175 -0.1997 0.2088 79DOPC H15X 1788 4.802 4.898 6.969 0.9297 -1.1242 -1.9143 79DOPC H15Y 1789 4.982 4.870 6.925 1.6342 1.9837 -1.5968 79DOPC C316 1790 4.913 5.070 6.889 0.5239 1.1397 0.3900 79DOPC H16X 1791 4.849 5.146 6.939 1.1018 0.6081 2.0163 79DOPC H16Y 1792 5.019 5.105 6.889 1.0462 -0.3732 0.1656 79DOPC C317 1793 4.875 5.040 6.743 0.4517 0.1546 0.6526 79DOPC H17X 1794 4.916 4.943 6.707 -0.8906 0.4477 -1.8279 79DOPC H17Y 1795 4.764 5.034 6.739 0.4553 0.0037 0.7559 79DOPC C318 1796 4.924 5.141 6.633 0.1655 -0.5012 -0.0474 79DOPC H18X 1797 5.030 5.172 6.648 -0.4021 1.0120 1.1327 79DOPC H18Y 1798 4.904 5.098 6.532 1.6480 0.8991 -0.9927 79DOPC H18Z 1799 4.861 5.232 6.648 -1.4682 -1.7956 1.2952 80DOPC N 1800 5.861 5.076 8.556 -0.1335 1.0946 0.1864 80DOPC C12 1801 5.747 4.977 8.603 -0.3429 0.4673 0.4176 80DOPC H12A 1802 5.687 5.026 8.678 -0.0848 -1.5127 1.9860 80DOPC H12B 1803 5.785 4.891 8.655 -1.5857 0.0091 0.6125 80DOPC C13 1804 5.808 5.208 8.519 -0.6589 0.4829 -0.4713 80DOPC H13A 1805 5.727 5.195 8.449 0.4922 0.2483 -1.7832 80DOPC H13B 1806 5.757 5.265 8.597 -0.1609 1.8533 -1.1100 80DOPC H13C 1807 5.883 5.271 8.474 -1.7555 0.7478 -2.0011 80DOPC C14 1808 5.944 5.020 8.447 0.5162 -0.4423 0.5839 80DOPC H14A 1809 6.023 5.090 8.427 0.5753 -0.4228 0.8724 80DOPC H14B 1810 5.994 4.927 8.471 1.3389 0.1376 1.1691 80DOPC H14C 1811 5.884 4.992 8.362 0.6996 -0.3172 0.4146 80DOPC C15 1812 5.952 5.093 8.675 0.0764 -0.3192 -0.4844 80DOPC H15A 1813 6.026 5.165 8.644 0.9219 -0.2565 1.5532 80DOPC H15B 1814 6.005 5.003 8.702 -0.0565 -0.8157 -1.8085 80DOPC H15C 1815 5.905 5.136 8.762 -0.0090 -0.1053 -0.6348 80DOPC C11 1816 5.637 4.939 8.492 0.4658 0.2858 -0.3660 80DOPC H11A 1817 5.562 4.884 8.551 0.5156 2.6585 2.1075 80DOPC H11B 1818 5.593 5.031 8.447 -0.1807 -0.3732 -1.1140 80DOPC P 1819 5.740 4.711 8.427 -0.0946 0.4286 0.0162 80DOPC O13 1820 5.650 4.652 8.526 0.1476 -0.0701 0.0349 80DOPC O14 1821 5.884 4.702 8.458 -0.3013 0.0813 -0.0254 80DOPC O12 1822 5.694 4.862 8.392 0.2932 0.6449 -0.2586 80DOPC O11 1823 5.709 4.635 8.302 -0.4119 0.3701 -0.5291 80DOPC C1 1824 5.602 4.661 8.212 1.1974 -0.3243 -0.3649 80DOPC HA 1825 5.634 4.709 8.117 -0.9015 -0.7490 -1.3375 80DOPC HB 1826 5.529 4.724 8.267 -0.1395 -2.0084 -0.1357 80DOPC C2 1827 5.528 4.527 8.185 0.6495 0.2608 0.5818 80DOPC HS 1828 5.534 4.475 8.283 -0.6336 2.7793 2.1075 80DOPC O21 1829 5.582 4.457 8.074 0.2711 -0.5101 0.6314 80DOPC C21 1830 5.528 4.341 8.052 0.2952 -0.8370 -0.0349 80DOPC O22 1831 5.457 4.287 8.131 -0.0701 0.7800 -0.2622 80DOPC C22 1832 5.580 4.280 7.926 -0.1194 0.0498 0.3683 80DOPC H2R 1833 5.690 4.288 7.942 -0.1943 -0.4941 1.1852 80DOPC H2S 1834 5.551 4.352 7.847 -2.9887 1.9830 2.9283 80DOPC C3 1835 5.379 4.563 8.162 0.3702 -0.6938 -0.1078 80DOPC HX 1836 5.321 4.602 8.248 -2.2417 -0.3000 -1.9192 80DOPC HY 1837 5.321 4.472 8.134 0.1520 -0.3647 -0.7568 80DOPC O31 1838 5.370 4.659 8.053 -0.3967 0.0407 0.3405 80DOPC C31 1839 5.338 4.611 7.926 -0.3421 -0.1110 0.2266 80DOPC O32 1840 5.319 4.493 7.908 -0.2233 0.5083 -0.5575 80DOPC C32 1841 5.346 4.725 7.820 0.3554 -0.4141 -0.9204 80DOPC H2X 1842 5.258 4.789 7.845 0.4224 -0.8977 0.6736 80DOPC H2Y 1843 5.440 4.781 7.843 -1.0521 2.1653 -1.0176 80DOPC C23 1844 5.520 4.142 7.890 -0.5705 0.1919 0.0635 80DOPC H3R 1845 5.410 4.151 7.893 -0.6915 -1.1341 3.2087 80DOPC H3S 1846 5.545 4.077 7.977 1.1967 1.2208 0.3628 80DOPC C24 1847 5.560 4.099 7.753 -0.2518 0.2137 0.1968 80DOPC H4R 1848 5.671 4.105 7.743 -0.1269 -0.5959 0.9876 80DOPC H4S 1849 5.516 4.167 7.677 -2.0543 0.6154 1.5454 80DOPC C25 1850 5.502 3.965 7.712 0.1801 -0.0658 -0.4315 80DOPC H5R 1851 5.392 3.975 7.721 0.4442 2.6420 1.1090 80DOPC H5S 1852 5.528 3.879 7.777 -0.9328 -0.8030 -0.9383 80DOPC C26 1853 5.553 3.930 7.569 0.2573 1.0228 -0.4167 80DOPC H6R 1854 5.664 3.927 7.573 0.2637 -1.1785 -1.1678 80DOPC H6S 1855 5.533 4.011 7.494 -1.1899 3.0585 2.0208 80DOPC C27 1856 5.505 3.798 7.519 -0.0116 -0.3588 -0.3419 80DOPC H7R 1857 5.530 3.717 7.592 -0.7800 0.6070 1.0319 80DOPC H7S 1858 5.541 3.774 7.417 -1.3100 0.3595 -0.9894 80DOPC C28 1859 5.346 3.791 7.504 -0.7486 0.4324 -0.0019 80DOPC H8R 1860 5.307 3.879 7.449 1.5991 2.0832 0.8612 80DOPC H8S 1861 5.306 3.793 7.608 2.3620 1.4539 1.2735 80DOPC C29 1862 5.310 3.657 7.444 0.3913 -0.1804 -0.0300 80DOPC H9R 1863 5.317 3.573 7.514 -2.9098 -1.9688 -1.5998 80DOPC C210 1864 5.268 3.634 7.313 -0.4625 -0.2840 0.4373 80DOPC H10R 1865 5.251 3.529 7.288 1.8638 -0.4372 -0.8517 80DOPC C211 1866 5.223 3.745 7.220 -1.3017 -0.6348 0.1004 80DOPC H11R 1867 5.267 3.734 7.118 -0.8835 -0.4977 0.2654 80DOPC H11S 1868 5.266 3.841 7.257 -0.3174 0.1928 -2.9076 80DOPC C212 1869 5.069 3.763 7.206 0.6796 0.0454 -0.1848 80DOPC H12R 1870 5.063 3.868 7.170 -1.9699 -0.5157 -1.6089 80DOPC H12S 1871 5.020 3.750 7.304 -1.0766 -0.1287 -1.0586 80DOPC C213 1872 4.998 3.690 7.091 0.1812 0.0196 -0.4780 80DOPC H13R 1873 5.033 3.584 7.094 -0.1458 -0.0934 -0.5334 80DOPC H13S 1874 5.026 3.721 6.988 -0.4058 -1.8087 -1.2501 80DOPC C214 1875 4.845 3.700 7.096 -1.1890 -0.4657 0.4547 80DOPC H14R 1876 4.807 3.655 7.190 -1.7021 2.4801 1.7816 80DOPC H14S 1877 4.808 3.645 7.007 0.7591 1.6595 -1.8597 80DOPC C215 1878 4.788 3.843 7.081 -0.2220 -0.0011 0.2590 80DOPC H15R 1879 4.847 3.912 7.144 0.4560 -2.4741 2.4959 80DOPC H15S 1880 4.690 3.830 7.131 0.5184 -3.3030 1.0802 80DOPC C216 1881 4.783 3.887 6.932 -0.0436 0.9373 0.5178 80DOPC H16R 1882 4.871 3.847 6.878 -1.3426 1.0430 -1.8447 80DOPC H16S 1883 4.773 3.998 6.940 -2.2630 0.6664 3.0856 80DOPC C217 1884 4.662 3.843 6.847 0.1519 -0.5354 0.6725 80DOPC H17R 1885 4.568 3.862 6.903 0.0940 -3.0026 1.5557 80DOPC H17S 1886 4.666 3.732 6.837 0.1046 -0.3674 -1.6296 80DOPC C218 1887 4.666 3.898 6.698 -0.4033 0.6346 0.1026 80DOPC H18R 1888 4.746 3.851 6.637 -0.8583 1.2481 -1.0063 80DOPC H18S 1889 4.683 4.008 6.703 1.7342 0.3905 -0.7199 80DOPC H18T 1890 4.570 3.868 6.651 -0.3804 -1.8360 1.4485 80DOPC C33 1891 5.352 4.678 7.676 0.2487 -1.0397 -0.2551 80DOPC H3X 1892 5.334 4.757 7.600 1.0943 -1.4649 -0.9276 80DOPC H3Y 1893 5.276 4.599 7.655 -3.6824 2.0304 1.2876 80DOPC C34 1894 5.488 4.601 7.640 0.3768 -0.3193 -0.2966 80DOPC H4X 1895 5.492 4.501 7.689 0.5577 -0.5455 -0.7590 80DOPC H4Y 1896 5.573 4.668 7.666 0.7589 -1.5002 1.6554 80DOPC C35 1897 5.493 4.555 7.495 -0.1875 1.1529 0.2734 80DOPC H5X 1898 5.525 4.648 7.443 1.9328 0.2915 -0.0891 80DOPC H5Y 1899 5.397 4.515 7.458 -0.3451 0.6974 1.1538 80DOPC C36 1900 5.598 4.444 7.475 0.0437 -0.6629 -0.1844 80DOPC H6X 1901 5.683 4.476 7.539 -0.1726 0.6349 -0.5063 80DOPC H6Y 1902 5.570 4.345 7.515 -0.8041 0.0566 1.0831 80DOPC C37 1903 5.645 4.441 7.333 0.0511 -0.1240 -0.0282 80DOPC H7X 1904 5.555 4.429 7.269 1.1311 0.0188 -1.6534 80DOPC H7Y 1905 5.684 4.540 7.301 0.6933 0.2987 1.9669 80DOPC C38 1906 5.746 4.337 7.296 -1.3173 0.0141 0.7579 80DOPC H8X 1907 5.840 4.365 7.347 -1.0293 1.5023 -0.5113 80DOPC H8Y 1908 5.770 4.341 7.188 -0.0999 -3.1013 0.8079 80DOPC C39 1909 5.719 4.195 7.327 -0.1746 0.0767 -0.1811 80DOPC H9X 1910 5.736 4.166 7.432 1.6133 -0.8896 -0.7050 80DOPC C310 1911 5.698 4.100 7.233 0.5385 0.2802 0.7249 80DOPC H10X 1912 5.674 3.996 7.261 -0.4116 0.2005 -0.3454 80DOPC C311 1913 5.661 4.118 7.085 0.2775 -0.9520 -0.0137 80DOPC H11X 1914 5.745 4.096 7.016 -0.2042 2.0681 -1.6955 80DOPC H11Y 1915 5.636 4.224 7.064 0.4804 -0.4172 2.1318 80DOPC C312 1916 5.546 4.023 7.044 -0.3870 0.4265 0.0504 80DOPC H12X 1917 5.451 4.051 7.096 -0.1579 -0.3810 0.9350 80DOPC H12Y 1918 5.586 3.925 7.075 -0.3113 -0.1253 -1.7302 80DOPC C313 1919 5.543 4.007 6.895 0.1554 -0.4411 0.2234 80DOPC H13X 1920 5.540 4.110 6.854 -1.4841 -0.1988 0.8489 80DOPC H13Y 1921 5.630 3.960 6.845 -1.4632 -2.6707 -0.6632 80DOPC C314 1922 5.422 3.930 6.844 0.1661 -0.2319 -0.7190 80DOPC H14X 1923 5.329 3.979 6.878 0.2653 0.3819 -1.3031 80DOPC H14Y 1924 5.423 3.925 6.733 -1.0234 -1.4668 -0.7050 80DOPC C315 1925 5.423 3.783 6.896 0.4966 1.0763 -0.2798 80DOPC H15X 1926 5.430 3.778 7.007 2.2712 -1.4147 -0.4049 80DOPC H15Y 1927 5.511 3.737 6.847 -1.3654 -0.7773 -2.1006 80DOPC C316 1928 5.297 3.713 6.862 -0.1189 -0.2221 0.8901 80DOPC H16X 1929 5.206 3.763 6.902 0.1504 -1.7767 3.7250 80DOPC H16Y 1930 5.292 3.737 6.754 0.3381 2.6799 1.4129 80DOPC C317 1931 5.286 3.566 6.902 0.7794 -0.3271 -0.4272 80DOPC H17X 1932 5.384 3.514 6.896 1.1124 0.0565 1.1224 80DOPC H17Y 1933 5.247 3.563 7.006 -1.6269 1.8947 -1.1638 80DOPC C318 1934 5.193 3.486 6.812 -0.0764 -0.7090 0.7179 80DOPC H18X 1935 5.249 3.481 6.717 -0.7187 1.1189 0.2100 80DOPC H18Y 1936 5.166 3.391 6.863 2.0044 -1.0879 1.1940 80DOPC H18Z 1937 5.096 3.537 6.797 1.1144 1.5628 0.3115 81DOPC N 1938 6.285 4.489 8.998 0.6031 -0.2923 1.4334 81DOPC C12 1939 6.278 4.569 8.872 -0.0215 0.6632 -0.2608 81DOPC H12A 1940 6.247 4.504 8.792 2.1148 -0.9548 0.1553 81DOPC H12B 1941 6.378 4.601 8.844 -0.1349 0.9194 -0.3826 81DOPC C13 1942 6.336 4.343 8.980 -0.1949 -0.9081 1.3146 81DOPC H13A 1943 6.280 4.282 8.910 1.6055 -0.1701 -0.9118 81DOPC H13B 1944 6.432 4.364 8.936 -1.3095 0.3626 -0.6746 81DOPC H13C 1945 6.344 4.295 9.076 2.0994 1.1121 2.2382 81DOPC C14 1946 6.144 4.473 9.049 -0.7875 0.1110 -0.3502 81DOPC H14A 1947 6.147 4.424 9.145 0.9009 0.6242 -0.1167 81DOPC H14B 1948 6.095 4.569 9.057 -2.6800 -0.8224 -0.2268 81DOPC H14C 1949 6.086 4.414 8.979 -0.9861 1.3937 -1.3014 81DOPC C15 1950 6.378 4.566 9.085 -0.3323 -0.2771 -0.2246 81DOPC H15A 1951 6.479 4.571 9.046 -0.6885 0.7534 -1.0826 81DOPC H15B 1952 6.393 4.514 9.178 -2.2891 0.7096 0.6904 81DOPC H15C 1953 6.346 4.663 9.119 -0.8580 -1.0752 1.6986 81DOPC C11 1954 6.208 4.701 8.873 -0.0311 0.0419 -0.1238 81DOPC H11A 1955 6.106 4.681 8.910 -1.1735 0.6620 -2.7676 81DOPC H11B 1956 6.261 4.769 8.944 -0.4422 -1.1508 1.3795 81DOPC P 1957 6.305 4.842 8.674 0.3590 0.2457 0.0113 81DOPC O13 1958 6.428 4.764 8.674 0.1826 0.2112 0.5172 81DOPC O14 1959 6.316 4.978 8.737 0.7231 -0.5678 -0.3996 81DOPC O12 1960 6.198 4.756 8.747 0.0860 0.0476 0.8834 81DOPC O11 1961 6.250 4.857 8.530 0.4465 0.1212 -0.1990 81DOPC C1 1962 6.192 4.748 8.458 -0.9408 0.2784 -0.9126 81DOPC HA 1963 6.114 4.778 8.384 -1.9252 0.4943 0.1816 81DOPC HB 1964 6.135 4.677 8.521 -0.1540 0.0930 -0.4097 81DOPC C2 1965 6.303 4.673 8.372 0.0927 -0.1584 1.0334 81DOPC HS 1966 6.388 4.641 8.435 0.4863 -2.7688 -0.6565 81DOPC O21 1967 6.352 4.759 8.270 0.5942 0.0120 -0.4878 81DOPC C21 1968 6.478 4.752 8.244 -1.3136 0.9606 -0.4420 81DOPC O22 1969 6.563 4.687 8.301 0.1574 -0.1948 -0.4275 81DOPC C22 1970 6.514 4.844 8.133 -0.1558 0.0492 0.0421 81DOPC H2R 1971 6.619 4.826 8.102 -0.0375 2.3853 -1.1168 81DOPC H2S 1972 6.521 4.947 8.174 -0.3797 0.2353 -0.3755 81DOPC C3 1973 6.233 4.545 8.312 0.5612 -0.0797 -0.3931 81DOPC HX 1974 6.225 4.476 8.399 -1.0643 0.7344 0.1652 81DOPC HY 1975 6.308 4.497 8.246 0.6214 -1.7201 0.7854 81DOPC O31 1976 6.105 4.576 8.253 -0.2004 0.3855 0.0095 81DOPC C31 1977 6.091 4.547 8.121 0.3441 1.0460 -0.5849 81DOPC O32 1978 6.154 4.463 8.059 -0.2602 0.5723 0.8162 81DOPC C32 1979 5.987 4.627 8.050 -0.3025 0.2586 -0.3542 81DOPC H2X 1980 5.898 4.603 8.111 0.3301 2.1302 1.4407 81DOPC H2Y 1981 6.024 4.731 8.057 2.7632 -0.5348 -2.6396 81DOPC C23 1982 6.423 4.833 8.014 0.3214 -0.2880 0.9057 81DOPC H3R 1983 6.327 4.886 8.032 0.7786 0.5512 0.9252 81DOPC H3S 1984 6.384 4.732 7.989 1.6757 -0.5121 -0.4593 81DOPC C24 1985 6.492 4.884 7.885 -0.2074 0.0099 0.4516 81DOPC H4R 1986 6.562 4.806 7.848 -1.2726 -0.3880 -0.7906 81DOPC H4S 1987 6.536 4.983 7.908 0.8179 -0.5634 1.0651 81DOPC C25 1988 6.390 4.912 7.766 0.1135 0.1755 -0.5615 81DOPC H5R 1989 6.435 4.986 7.697 0.9968 0.3613 0.1939 81DOPC H5S 1990 6.301 4.966 7.806 0.0939 -0.9608 1.0235 81DOPC C26 1991 6.345 4.788 7.693 0.0341 -0.1339 -0.6136 81DOPC H6R 1992 6.271 4.742 7.762 -0.7319 1.5005 -0.2858 81DOPC H6S 1993 6.433 4.720 7.682 0.6733 0.7324 -1.0056 81DOPC C27 1994 6.294 4.818 7.550 0.4509 0.0112 0.1721 81DOPC H7R 1995 6.381 4.859 7.496 0.8272 -0.3105 0.5215 81DOPC H7S 1996 6.224 4.904 7.562 1.4719 1.0256 -0.9294 81DOPC C28 1997 6.229 4.704 7.469 0.6436 0.2092 0.1407 81DOPC H8R 1998 6.294 4.615 7.457 -1.3202 -1.3640 0.5450 81DOPC H8S 1999 6.236 4.747 7.367 0.2776 0.5914 0.2737 81DOPC C29 2000 6.088 4.661 7.514 -0.2329 0.5373 -0.4453 81DOPC H9R 2001 6.090 4.605 7.609 2.6131 0.5039 -0.4416 81DOPC C210 2002 5.974 4.677 7.449 -0.0106 0.9338 0.8293 81DOPC H10R 2003 5.875 4.648 7.487 -0.7258 0.5154 -1.2068 81DOPC C211 2004 5.954 4.745 7.313 -1.1032 -0.2219 0.3975 81DOPC H11R 2005 5.929 4.673 7.233 -1.3141 -0.7898 0.9679 81DOPC H11S 2006 6.047 4.796 7.279 -1.7960 -0.2499 -1.6818 81DOPC C212 2007 5.851 4.862 7.306 0.3005 -0.5150 0.0596 81DOPC H12R 2008 5.884 4.944 7.373 -1.9719 -0.9582 1.8419 81DOPC H12S 2009 5.754 4.828 7.349 1.4825 -0.5637 2.8754 81DOPC C213 2010 5.831 4.922 7.160 0.6046 -0.0526 0.4112 81DOPC H13R 2011 5.774 4.849 7.098 1.8802 -1.0805 0.4115 81DOPC H13S 2012 5.934 4.932 7.119 -1.3869 0.1552 -5.4600 81DOPC C214 2013 5.755 5.052 7.158 -0.4020 -0.5530 0.0391 81DOPC H14R 2014 5.798 5.135 7.218 1.3370 -2.0944 1.0186 81DOPC H14S 2015 5.660 5.037 7.213 -1.2342 -1.3647 -1.5516 81DOPC C215 2016 5.718 5.099 7.015 0.7836 -0.5450 0.8163 81DOPC H15R 2017 5.635 5.172 7.026 -0.0825 -1.7822 3.3070 81DOPC H15S 2018 5.677 5.020 6.949 1.4201 0.8598 -1.3607 81DOPC C216 2019 5.844 5.156 6.946 -0.2572 0.4964 0.6298 81DOPC H16R 2020 5.816 5.196 6.846 -0.2158 0.6560 0.6817 81DOPC H16S 2021 5.917 5.072 6.942 -0.6169 0.1563 1.0838 81DOPC C217 2022 5.921 5.260 7.031 0.3346 -0.2005 0.4951 81DOPC H17R 2023 5.970 5.214 7.119 -3.1748 -1.0487 2.1775 81DOPC H17S 2024 5.845 5.332 7.070 -0.4838 -1.2473 0.8745 81DOPC C218 2025 6.022 5.335 6.948 -0.1433 0.2399 -1.1122 81DOPC H18R 2026 6.089 5.396 7.012 -0.1754 -2.7153 2.0237 81DOPC H18S 2027 5.977 5.396 6.867 1.4845 2.1920 -0.6275 81DOPC H18T 2028 6.082 5.252 6.904 -4.8964 -3.1364 -1.9910 81DOPC C33 2029 5.964 4.589 7.904 0.0619 -0.5063 0.6706 81DOPC H3X 2030 5.929 4.483 7.907 -0.9602 -0.1635 1.2597 81DOPC H3Y 2031 6.056 4.596 7.841 1.0409 0.0021 2.1112 81DOPC C34 2032 5.848 4.674 7.845 -0.6061 -0.1524 0.8487 81DOPC H4X 2033 5.763 4.668 7.916 -0.2389 1.4325 1.4639 81DOPC H4Y 2034 5.826 4.627 7.746 -1.3296 2.0660 -0.0920 81DOPC C35 2035 5.898 4.813 7.826 -0.4050 -0.1025 1.1113 81DOPC H5X 2036 5.999 4.825 7.780 -0.1197 0.9467 1.9639 81DOPC H5Y 2037 5.898 4.868 7.923 2.3941 1.7048 0.2146 81DOPC C36 2038 5.808 4.893 7.727 -0.1446 -0.0741 -0.3235 81DOPC H6X 2039 5.826 4.849 7.626 -0.2620 1.5089 -1.0744 81DOPC H6Y 2040 5.704 4.875 7.761 -0.3766 1.3959 -0.1820 81DOPC C37 2041 5.848 5.043 7.730 1.0372 -0.1296 0.1215 81DOPC H7X 2042 5.775 5.097 7.667 0.6625 -2.6459 -1.7579 81DOPC H7Y 2043 5.842 5.082 7.834 1.5381 2.7163 -0.8312 81DOPC C38 2044 5.989 5.060 7.675 0.2828 1.0051 0.0715 81DOPC H8X 2045 5.987 4.989 7.589 0.1852 -0.5331 1.2884 81DOPC H8Y 2046 6.054 5.027 7.759 -0.7238 0.5936 0.7160 81DOPC C39 2047 6.011 5.201 7.641 -0.2691 0.2140 0.4297 81DOPC H9X 2048 5.981 5.266 7.724 0.0765 0.0425 0.6947 81DOPC C310 2049 6.071 5.257 7.536 0.1652 0.4234 -0.2175 81DOPC H10X 2050 6.068 5.367 7.535 -1.7070 0.4019 -0.8657 81DOPC C311 2051 6.117 5.199 7.403 -0.2549 0.5740 -0.5302 81DOPC H11X 2052 6.050 5.228 7.320 -0.2801 0.9302 -0.3839 81DOPC H11Y 2053 6.123 5.088 7.405 -2.0753 0.3037 -3.6831 81DOPC C312 2054 6.245 5.266 7.367 0.3825 -0.2994 -0.1412 81DOPC H12X 2055 6.322 5.232 7.440 0.2977 -1.0894 -0.4069 81DOPC H12Y 2056 6.241 5.376 7.380 2.6394 -0.1816 0.0807 81DOPC C313 2057 6.301 5.231 7.222 0.2639 -0.4457 0.4953 81DOPC H13X 2058 6.242 5.283 7.144 -0.2568 -0.7007 0.7193 81DOPC H13Y 2059 6.411 5.248 7.231 0.6499 -2.6735 0.4343 81DOPC C314 2060 6.293 5.079 7.192 1.6212 -0.3953 0.0142 81DOPC H14X 2061 6.319 5.013 7.277 0.8613 0.1413 0.6710 81DOPC H14Y 2062 6.189 5.046 7.173 0.9825 -0.5785 3.2535 81DOPC C315 2063 6.369 5.027 7.071 0.6336 0.3270 -0.1047 81DOPC H15X 2064 6.477 5.046 7.088 0.4557 -1.1412 3.9011 81DOPC H15Y 2065 6.337 5.090 6.985 -0.9536 -1.3054 -0.7711 81DOPC C316 2066 6.348 4.877 7.042 0.1593 0.4874 -0.2263 81DOPC H16X 2067 6.240 4.851 7.051 0.8236 -2.1687 1.1115 81DOPC H16Y 2068 6.369 4.845 6.938 0.5452 -0.3943 0.1066 81DOPC C317 2069 6.429 4.794 7.147 -0.0003 -1.0034 0.3284 81DOPC H17X 2070 6.536 4.813 7.121 -0.2901 -0.7529 -0.7423 81DOPC H17Y 2071 6.414 4.837 7.248 0.2463 0.0175 -0.0549 81DOPC C318 2072 6.402 4.640 7.128 -0.1504 -0.1044 0.6166 81DOPC H18X 2073 6.462 4.590 7.207 2.7329 0.6108 -1.0239 81DOPC H18Y 2074 6.293 4.627 7.150 0.1219 -2.8277 0.6322 81DOPC H18Z 2075 6.424 4.596 7.029 -2.9570 -0.0756 -0.1110 82DOPC N 2076 4.328 4.848 9.524 0.2261 -0.2993 0.3171 82DOPC C12 2077 4.388 4.905 9.392 0.5432 -0.1412 -0.1792 82DOPC H12A 2078 4.493 4.884 9.387 0.5216 0.0086 -1.7720 82DOPC H12B 2079 4.382 5.012 9.401 -0.8549 -0.1931 -0.1642 82DOPC C13 2080 4.416 4.895 9.637 -0.1925 0.7262 0.7103 82DOPC H13A 2081 4.408 5.002 9.654 5.7788 1.4701 1.1098 82DOPC H13B 2082 4.381 4.842 9.724 0.0677 -0.9812 -0.1921 82DOPC H13C 2083 4.519 4.865 9.622 -0.7431 -0.7082 -0.4030 82DOPC C14 2084 4.330 4.699 9.529 -0.0119 0.3391 -0.3143 82DOPC H14A 2085 4.429 4.656 9.533 0.1700 0.7015 -0.9250 82DOPC H14B 2086 4.274 4.663 9.615 -0.9575 0.0048 -1.0627 82DOPC H14C 2087 4.274 4.661 9.445 0.6518 -0.6875 -0.3062 82DOPC C15 2088 4.197 4.909 9.549 0.1034 0.3240 -0.0325 82DOPC H15A 2089 4.138 4.859 9.624 -0.7345 0.6143 -0.4818 82DOPC H15B 2090 4.131 4.911 9.464 -0.8634 -1.0492 0.6544 82DOPC H15C 2091 4.199 5.013 9.577 -0.2303 1.1643 -2.7865 82DOPC C11 2092 4.336 4.854 9.257 0.5814 0.0583 0.7324 82DOPC H11A 2093 4.400 4.892 9.175 0.0297 -2.0369 -0.7568 82DOPC H11B 2094 4.338 4.743 9.264 0.7734 -0.0224 -0.4032 82DOPC P 2095 4.154 5.018 9.174 -0.0119 0.2102 0.1400 82DOPC O13 2096 4.232 5.137 9.213 -0.0827 -0.1301 -0.1019 82DOPC O14 2097 4.008 5.023 9.187 -0.0284 -0.7062 -0.5753 82DOPC O12 2098 4.200 4.894 9.253 0.2668 -0.5347 -0.4164 82DOPC O11 2099 4.193 4.974 9.026 0.1758 -0.4157 0.0544 82DOPC C1 2100 4.145 4.847 8.972 0.1061 0.3918 0.6741 82DOPC HA 2101 4.057 4.851 8.904 0.1858 -1.3824 0.4287 82DOPC HB 2102 4.122 4.774 9.053 0.3323 0.3368 0.6870 82DOPC C2 2103 4.255 4.777 8.886 -0.0150 -0.1127 -0.6794 82DOPC HS 2104 4.333 4.758 8.962 0.0466 -0.8658 -0.9273 82DOPC O21 2105 4.294 4.859 8.772 0.3935 -0.4893 -0.2356 82DOPC C21 2106 4.415 4.899 8.762 -0.2195 -0.4410 0.2418 82DOPC O22 2107 4.511 4.869 8.832 0.3717 0.2474 0.0112 82DOPC C22 2108 4.422 4.998 8.657 0.0747 -0.6243 1.4173 82DOPC H2R 2109 4.524 5.005 8.614 1.1754 -3.2161 3.3386 82DOPC H2S 2110 4.400 5.097 8.702 -3.5111 -0.0845 -1.0719 82DOPC C3 2111 4.216 4.637 8.834 0.3553 -0.5866 -0.9350 82DOPC HX 2112 4.146 4.660 8.751 -1.7426 -2.3090 0.2535 82DOPC HY 2113 4.171 4.584 8.921 -0.2622 1.9686 0.4291 82DOPC O31 2114 4.334 4.569 8.784 0.2065 0.4356 -0.2331 82DOPC C31 2115 4.311 4.516 8.664 0.9844 -0.3116 -0.0697 82DOPC O32 2116 4.201 4.513 8.609 -0.2972 -0.0957 -0.2677 82DOPC C32 2117 4.451 4.477 8.610 -0.2876 0.1753 -0.0963 82DOPC H2X 2118 4.527 4.543 8.657 0.0222 0.0409 -0.3958 82DOPC H2Y 2119 4.460 4.372 8.643 0.7991 -0.1497 -1.3184 82DOPC C23 2120 4.324 4.966 8.540 0.0058 -0.9158 0.0698 82DOPC H3R 2121 4.219 4.983 8.573 0.3327 0.8170 0.3379 82DOPC H3S 2122 4.344 4.861 8.512 -4.3033 -2.1469 0.7504 82DOPC C24 2123 4.347 5.060 8.418 -0.2516 -0.2558 -0.1355 82DOPC H4R 2124 4.327 5.166 8.445 -0.5415 -0.2661 -0.3020 82DOPC H4S 2125 4.266 5.031 8.348 -1.5547 0.5674 0.9835 82DOPC C25 2126 4.492 5.043 8.354 -0.9155 -0.0498 -0.0420 82DOPC H5R 2127 4.548 4.968 8.414 -1.5711 1.0915 2.0823 82DOPC H5S 2128 4.549 5.139 8.356 0.6396 -0.9522 1.7641 82DOPC C26 2129 4.476 4.998 8.204 0.0416 -0.3742 -0.2456 82DOPC H6R 2130 4.574 4.989 8.153 -0.2819 -1.5270 -0.6794 82DOPC H6S 2131 4.419 5.076 8.150 1.8771 2.2417 1.3253 82DOPC C27 2132 4.402 4.869 8.195 0.6928 0.2837 -0.3233 82DOPC H7R 2133 4.294 4.890 8.213 0.3469 -2.3136 1.0958 82DOPC H7S 2134 4.437 4.799 8.273 -0.1663 0.7359 0.4894 82DOPC C28 2135 4.430 4.790 8.064 0.1602 0.1885 -0.3499 82DOPC H8R 2136 4.538 4.782 8.040 0.6200 1.4815 1.1407 82DOPC H8S 2137 4.382 4.854 7.986 -0.3395 1.7248 1.1597 82DOPC C29 2138 4.368 4.647 8.067 0.5507 -0.4035 0.0755 82DOPC H9R 2139 4.445 4.570 8.081 0.2547 -1.0006 -1.3439 82DOPC C210 2140 4.238 4.617 8.044 0.1363 0.4365 0.6791 82DOPC H10R 2141 4.222 4.508 8.037 2.1292 0.1520 -0.4093 82DOPC C211 2142 4.128 4.718 7.999 -0.2973 -0.5521 0.3136 82DOPC H11R 2143 4.163 4.823 8.009 0.6066 -0.8953 0.9939 82DOPC H11S 2144 4.041 4.709 8.068 -0.7871 -2.6447 -0.4867 82DOPC C212 2145 4.095 4.680 7.855 -0.1418 -0.7900 0.0131 82DOPC H12R 2146 4.063 4.576 7.838 -3.2247 -0.0002 0.4962 82DOPC H12S 2147 4.185 4.699 7.793 0.3295 -0.9576 0.6317 82DOPC C213 2148 3.987 4.777 7.808 -0.5027 -0.0469 -0.2855 82DOPC H13R 2149 4.038 4.875 7.798 -2.0873 1.0271 1.4239 82DOPC H13S 2150 3.898 4.790 7.873 1.2250 1.7309 1.8874 82DOPC C214 2151 3.939 4.730 7.668 -0.0668 -0.7700 0.0056 82DOPC H14R 2152 3.863 4.803 7.631 1.3035 0.7948 0.1390 82DOPC H14S 2153 3.882 4.635 7.681 0.6836 -1.1690 0.3982 82DOPC C215 2154 4.034 4.706 7.545 0.1188 -0.2210 0.1738 82DOPC H15R 2155 4.082 4.607 7.560 1.8482 0.5851 0.1826 82DOPC H15S 2156 4.110 4.786 7.542 -1.3478 1.1954 -0.8999 82DOPC C216 2157 3.960 4.704 7.403 -0.0599 -0.5082 -1.0400 82DOPC H16R 2158 3.942 4.812 7.386 1.0231 -0.5173 -2.4123 82DOPC H16S 2159 3.864 4.651 7.422 2.2115 -4.1256 2.0536 82DOPC C217 2160 4.048 4.646 7.293 -0.3947 -0.3895 0.4093 82DOPC H17R 2161 4.146 4.698 7.300 -0.5525 0.5606 -2.7096 82DOPC H17S 2162 4.008 4.671 7.192 -0.0198 2.6099 0.9038 82DOPC C218 2163 4.083 4.496 7.306 -0.0195 -0.6400 -0.7602 82DOPC H18R 2164 3.996 4.442 7.262 1.0387 -0.8779 -2.6590 82DOPC H18S 2165 4.079 4.468 7.413 3.1038 -0.3449 -0.4600 82DOPC H18T 2166 4.178 4.449 7.274 0.2482 -0.0874 -0.7956 82DOPC C33 2167 4.454 4.499 8.454 -0.2255 0.6792 -0.3838 82DOPC H3X 2168 4.443 4.609 8.440 -1.2678 0.5036 -1.0167 82DOPC H3Y 2169 4.370 4.440 8.411 -0.0651 -0.0575 0.2929 82DOPC C34 2170 4.587 4.459 8.393 -0.6209 0.5964 0.0205 82DOPC H4X 2171 4.669 4.510 8.448 -1.1192 1.1020 0.3107 82DOPC H4Y 2172 4.608 4.494 8.290 -2.6511 1.4630 -0.1547 82DOPC C35 2173 4.631 4.305 8.406 -0.2117 -0.3184 -1.2143 82DOPC H5X 2174 4.597 4.267 8.505 -1.8763 0.9323 -1.2724 82DOPC H5Y 2175 4.740 4.289 8.390 -0.6320 -2.1958 -2.4528 82DOPC C36 2176 4.585 4.222 8.287 0.9399 0.2570 0.7586 82DOPC H6X 2177 4.570 4.115 8.312 -3.8611 -0.4002 -3.3614 82DOPC H6Y 2178 4.479 4.250 8.272 0.6777 -1.4407 -0.8218 82DOPC C37 2179 4.657 4.237 8.155 -0.5070 0.6434 -0.2740 82DOPC H7X 2180 4.665 4.345 8.130 0.6317 0.8239 0.8115 82DOPC H7Y 2181 4.760 4.205 8.180 -1.1499 0.3179 2.2105 82DOPC C38 2182 4.596 4.148 8.045 -0.5380 0.1821 -0.7087 82DOPC H8X 2183 4.485 4.158 8.039 -0.5121 1.2649 0.0931 82DOPC H8Y 2184 4.607 4.042 8.074 -0.0777 -0.1796 -2.1579 82DOPC C39 2185 4.655 4.180 7.904 0.5133 0.3245 -0.2228 82DOPC H9X 2186 4.713 4.094 7.869 -0.6685 -2.6628 4.2840 82DOPC C310 2187 4.616 4.286 7.819 0.1064 0.2647 0.0661 82DOPC H10X 2188 4.677 4.307 7.730 2.5375 -0.4322 1.4769 82DOPC C311 2189 4.534 4.402 7.859 0.2301 -0.2174 -0.4834 82DOPC H11X 2190 4.599 4.493 7.866 1.8128 -1.0813 -2.6140 82DOPC H11Y 2191 4.494 4.383 7.960 0.0375 -2.2918 -0.9197 82DOPC C312 2192 4.426 4.444 7.755 -0.1761 -0.1801 -0.2931 82DOPC H12X 2193 4.355 4.515 7.803 -0.6408 -1.8448 1.5970 82DOPC H12Y 2194 4.363 4.358 7.723 2.8859 -1.7711 -2.5792 82DOPC C313 2195 4.497 4.508 7.635 0.5782 0.7361 0.1291 82DOPC H13X 2196 4.580 4.577 7.664 0.6771 0.0003 1.7404 82DOPC H13Y 2197 4.544 4.433 7.568 -0.0263 2.8155 -2.8153 82DOPC C314 2198 4.396 4.586 7.540 0.2768 -0.7536 -0.4249 82DOPC H14X 2199 4.310 4.521 7.514 -0.7609 0.9058 -1.2362 82DOPC H14Y 2200 4.361 4.671 7.602 0.3605 -1.0449 0.0262 82DOPC C315 2201 4.464 4.636 7.411 -0.2373 -0.0452 0.8453 82DOPC H15X 2202 4.571 4.650 7.437 0.6484 0.2753 -2.5381 82DOPC H15Y 2203 4.427 4.740 7.400 0.1703 -0.0322 -0.4862 82DOPC C316 2204 4.451 4.534 7.294 0.0972 -0.2837 0.5049 82DOPC H16X 2205 4.450 4.426 7.320 0.7334 -0.4494 -0.1468 82DOPC H16Y 2206 4.351 4.559 7.253 0.2029 0.5477 0.7349 82DOPC C317 2207 4.552 4.568 7.178 0.3941 0.6321 -0.3394 82DOPC H17X 2208 4.648 4.517 7.199 0.8657 1.0991 -1.2986 82DOPC H17Y 2209 4.508 4.517 7.089 0.3519 0.7687 -0.3969 82DOPC C318 2210 4.555 4.715 7.138 0.2757 -0.2536 -0.6921 82DOPC H18X 2211 4.605 4.734 7.041 -0.4034 1.7465 -0.7142 82DOPC H18Y 2212 4.458 4.770 7.138 0.7252 0.6000 0.5657 82DOPC H18Z 2213 4.617 4.770 7.212 0.7564 0.0450 -1.3109 83DOPC N 2214 6.697 5.997 9.164 0.6830 0.7039 0.1095 83DOPC C12 2215 6.616 5.874 9.222 0.2539 -0.2945 -0.2073 83DOPC H12A 2216 6.564 5.905 9.311 1.2424 0.4135 0.1437 83DOPC H12B 2217 6.690 5.808 9.264 0.7446 -0.8599 -1.8623 83DOPC C13 2218 6.601 6.099 9.104 0.6261 0.1535 0.1913 83DOPC H13A 2219 6.646 6.189 9.064 -1.9166 1.2262 -0.4497 83DOPC H13B 2220 6.545 6.056 9.023 -0.9681 -2.3654 2.4599 83DOPC H13C 2221 6.524 6.132 9.172 -0.5737 -0.0319 -1.0388 83DOPC C14 2222 6.798 5.962 9.059 0.1029 -0.0543 1.0566 83DOPC H14A 2223 6.876 5.889 9.080 -0.5238 -2.0607 -2.6465 83DOPC H14B 2224 6.746 5.926 8.971 -0.0203 0.5683 0.8719 83DOPC H14C 2225 6.844 6.055 9.029 0.6528 0.1786 2.5445 83DOPC C15 2226 6.771 6.061 9.281 0.5677 0.2718 0.1338 83DOPC H15A 2227 6.854 5.998 9.311 1.3034 0.2332 -1.8001 83DOPC H15B 2228 6.694 6.081 9.353 -1.2483 -2.5650 -0.8452 83DOPC H15C 2229 6.812 6.155 9.245 -1.7898 1.1706 -0.3646 83DOPC C11 2230 6.511 5.803 9.138 -0.3217 -0.6499 0.2707 83DOPC H11A 2231 6.568 5.790 9.044 1.1681 -0.6785 1.1322 83DOPC H11B 2232 6.487 5.700 9.172 -0.2557 -0.8564 -0.3096 83DOPC P 2233 6.324 5.918 8.986 0.4092 -0.1807 0.3277 83DOPC O13 2234 6.415 5.987 8.895 -0.8614 0.0737 0.3754 83DOPC O14 2235 6.199 5.997 9.019 -0.0677 0.2509 -0.2175 83DOPC O12 2236 6.401 5.887 9.115 0.2337 -0.6847 -0.2104 83DOPC O11 2237 6.295 5.776 8.921 0.6522 -0.0162 0.9485 83DOPC C1 2238 6.224 5.755 8.798 0.0194 -0.5804 -0.2862 83DOPC HA 2239 6.143 5.830 8.787 0.9496 1.0278 2.6998 83DOPC HB 2240 6.166 5.661 8.812 -0.4717 -0.3121 -0.4748 83DOPC C2 2241 6.306 5.747 8.672 -0.1758 0.0737 0.0042 83DOPC HS 2242 6.347 5.849 8.659 1.3214 -0.4377 0.4300 83DOPC O21 2243 6.234 5.710 8.553 -0.2366 0.1785 1.2924 83DOPC C21 2244 6.162 5.816 8.494 -0.6517 0.0531 0.0491 83DOPC O22 2245 6.162 5.931 8.539 -0.2932 0.2046 -0.2115 83DOPC C22 2246 6.089 5.779 8.367 -0.1472 -0.2184 0.6920 83DOPC H2R 2247 5.986 5.818 8.382 0.2576 1.1920 0.0205 83DOPC H2S 2248 6.073 5.669 8.364 1.0400 -0.3977 -2.0392 83DOPC C3 2249 6.420 5.641 8.689 0.6222 -0.8202 0.2819 83DOPC HX 2250 6.372 5.545 8.718 0.0464 -1.3928 -2.3034 83DOPC HY 2251 6.488 5.668 8.773 -0.6099 0.6949 0.8427 83DOPC O31 2252 6.495 5.619 8.562 -0.2653 0.1451 -0.2892 83DOPC C31 2253 6.467 5.513 8.489 -0.6403 0.1958 0.0615 83DOPC O32 2254 6.399 5.416 8.527 0.4519 -0.3710 0.2111 83DOPC C32 2255 6.512 5.531 8.349 -0.2225 -0.2754 0.3435 83DOPC H2X 2256 6.495 5.637 8.323 -0.7179 -0.3488 0.3534 83DOPC H2Y 2257 6.618 5.497 8.348 0.0028 0.3810 -1.5484 83DOPC C23 2258 6.154 5.838 8.236 -0.3248 0.8814 0.0249 83DOPC H3R 2259 6.260 5.804 8.230 -1.0244 -1.2414 -1.9063 83DOPC H3S 2260 6.147 5.949 8.233 -1.2511 0.8437 0.4234 83DOPC C24 2261 6.087 5.788 8.109 -0.0655 -0.4090 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5.798 7.374 0.1844 -0.2502 -1.7727 83DOPC C211 2280 6.034 5.614 7.327 -0.6511 -0.1273 -0.0020 83DOPC H11R 2281 5.932 5.573 7.312 -0.6138 0.0879 -0.8627 83DOPC H11S 2282 6.090 5.533 7.378 1.7595 1.3263 -0.1851 83DOPC C212 2283 6.100 5.657 7.193 -0.6247 0.4352 0.4141 83DOPC H12R 2284 6.115 5.566 7.132 0.7188 1.5995 -1.0975 83DOPC H12S 2285 6.200 5.696 7.223 0.7086 -2.3140 -0.1940 83DOPC C213 2286 6.023 5.773 7.109 -0.0156 -0.3059 -0.0312 83DOPC H13R 2287 6.080 5.792 7.015 -0.0624 1.5311 0.2701 83DOPC H13S 2288 6.030 5.862 7.176 -0.1822 0.7849 -1.4181 83DOPC C214 2289 5.877 5.740 7.072 0.1970 -0.6107 0.6453 83DOPC H14R 2290 5.833 5.705 7.167 0.4797 0.8382 1.3318 83DOPC H14S 2291 5.880 5.659 6.995 1.6142 0.7696 -0.8515 83DOPC C215 2292 5.793 5.864 7.021 -0.0656 -0.9867 -0.3444 83DOPC H15R 2293 5.812 5.941 7.098 1.3540 -0.7110 -0.9474 83DOPC H15S 2294 5.687 5.831 7.022 -0.9860 1.7241 1.5173 83DOPC C216 2295 5.833 5.912 6.880 0.1257 0.1642 -0.6861 83DOPC H16R 2296 5.792 5.838 6.808 0.3732 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3.898 8.264 0.3005 0.6239 0.4820 84DOPC H2R 2385 3.706 3.997 8.223 0.1842 -0.6889 -2.9079 84DOPC H2S 2386 3.659 3.818 8.277 -0.8332 1.0287 -2.7251 84DOPC C3 2387 3.912 3.784 8.648 -0.1241 0.1566 0.4900 84DOPC HX 2388 3.869 3.681 8.641 1.6945 -0.5516 -1.0286 84DOPC HY 2389 3.948 3.792 8.753 1.8427 -0.9484 -0.0543 84DOPC O31 2390 4.021 3.801 8.555 -0.0994 -0.5362 0.5231 84DOPC C31 2391 4.101 3.909 8.573 -0.0352 -0.1795 -0.1379 84DOPC O32 2392 4.099 3.979 8.677 -0.1428 -0.0105 0.1690 84DOPC C32 2393 4.173 3.944 8.446 -0.2634 -0.4479 -0.3294 84DOPC H2X 2394 4.105 3.994 8.374 1.5956 1.9660 -0.5465 84DOPC H2Y 2395 4.259 4.012 8.466 0.3255 -1.3071 0.1138 84DOPC C23 2396 3.849 3.830 8.187 -0.6697 -0.1380 0.2743 84DOPC H3R 2397 3.889 3.744 8.244 0.8142 0.4122 0.1216 84DOPC H3S 2398 3.938 3.897 8.192 0.4748 -1.2339 -3.1394 84DOPC C24 2399 3.806 3.807 8.045 0.3883 0.2785 -0.2818 84DOPC H4R 2400 3.770 3.908 8.015 -1.3522 0.2085 1.3583 84DOPC H4S 2401 3.718 3.740 8.035 0.5941 0.1373 -1.2952 84DOPC C25 2402 3.915 3.753 7.953 0.1740 0.3744 -0.7450 84DOPC H5R 2403 3.942 3.649 7.983 0.5951 0.3590 -1.1698 84DOPC H5S 2404 4.001 3.815 7.985 0.7576 -1.1634 0.8669 84DOPC C26 2405 3.883 3.763 7.806 0.3838 0.5843 -0.1986 84DOPC H6R 2406 3.870 3.868 7.771 1.4633 0.5330 -0.8059 84DOPC H6S 2407 3.786 3.708 7.807 0.7053 0.0159 0.6602 84DOPC C27 2408 3.975 3.685 7.699 -0.2895 -0.2830 -0.4437 84DOPC H7R 2409 3.966 3.578 7.727 -4.2694 -0.1420 -0.5784 84DOPC H7S 2410 4.080 3.722 7.703 -1.4909 3.4570 0.6263 84DOPC C28 2411 3.930 3.707 7.552 0.4705 -0.0603 0.3130 84DOPC H8R 2412 3.999 3.651 7.486 -0.5419 -1.3668 0.3263 84DOPC H8S 2413 3.955 3.811 7.521 -0.5202 -0.2248 -1.1186 84DOPC C29 2414 3.780 3.673 7.523 -0.5903 -0.4751 -0.3317 84DOPC H9R 2415 3.702 3.750 7.532 1.1332 1.2529 0.6127 84DOPC C210 2416 3.745 3.550 7.482 -0.6006 -1.1425 0.5910 84DOPC H10R 2417 3.644 3.538 7.441 -1.0209 1.0160 0.8482 84DOPC C211 2418 3.827 3.428 7.468 0.2480 0.7953 -0.3867 84DOPC H11R 2419 3.762 3.346 7.505 1.6608 0.9691 2.7678 84DOPC H11S 2420 3.906 3.433 7.546 -1.0183 1.5915 0.9086 84DOPC C212 2421 3.879 3.405 7.327 -0.2520 0.7975 0.1540 84DOPC H12R 2422 3.937 3.495 7.297 1.1808 0.0102 0.4480 84DOPC H12S 2423 3.797 3.399 7.252 2.3813 -0.9196 -2.8956 84DOPC C213 2424 3.976 3.282 7.299 -0.0303 -0.5373 -0.9439 84DOPC H13R 2425 4.075 3.307 7.344 -0.4420 0.4474 -0.5469 84DOPC H13S 2426 3.992 3.281 7.190 1.3801 1.2310 -0.7856 84DOPC C214 2427 3.921 3.151 7.372 -0.5712 0.4283 -0.1233 84DOPC H14R 2428 3.820 3.138 7.327 -1.0176 1.9197 0.3858 84DOPC H14S 2429 3.901 3.148 7.482 -2.4147 0.4723 -0.4161 84DOPC C215 2430 4.009 3.031 7.337 0.3621 0.1714 -0.4011 84DOPC H15R 2431 3.956 2.955 7.399 3.7857 -0.9662 1.3941 84DOPC H15S 2432 4.112 3.042 7.377 0.1276 -0.8683 0.5301 84DOPC C216 2433 4.007 2.996 7.198 0.1870 -0.2181 0.3281 84DOPC H16R 2434 4.060 3.078 7.145 1.8476 -0.2731 1.7817 84DOPC H16S 2435 3.903 2.984 7.162 0.1152 -0.5111 0.6263 84DOPC C217 2436 4.085 2.861 7.177 -0.5829 -0.1706 -0.6353 84DOPC H17R 2437 4.019 2.778 7.208 -2.0852 1.0287 -0.4828 84DOPC H17S 2438 4.182 2.886 7.225 -1.5479 0.2288 1.2294 84DOPC C218 2439 4.125 2.827 7.033 0.1568 -0.4920 0.0155 84DOPC H18R 2440 4.185 2.734 7.043 0.8110 0.1303 2.6340 84DOPC H18S 2441 4.187 2.901 6.978 -0.5610 -0.4436 -0.7559 84DOPC H18T 2442 4.035 2.815 6.970 -0.4076 0.7562 0.5427 84DOPC C33 2443 4.242 3.823 8.373 -0.2443 -0.2492 0.1283 84DOPC H3X 2444 4.198 3.722 8.388 3.4761 -1.8055 1.9360 84DOPC H3Y 2445 4.345 3.808 8.410 0.1863 -0.5741 -1.1685 84DOPC C34 2446 4.258 3.843 8.218 0.9089 -0.4942 0.8473 84DOPC H4X 2447 4.267 3.951 8.193 -1.2426 -0.3539 0.4548 84DOPC H4Y 2448 4.161 3.830 8.165 1.1539 1.7895 -0.2760 84DOPC C35 2449 4.381 3.775 8.165 -0.7835 0.0498 0.0555 84DOPC H5X 2450 4.370 3.666 8.182 0.9253 -0.1406 0.1621 84DOPC H5Y 2451 4.472 3.804 8.222 -1.9673 -0.2081 2.1935 84DOPC C36 2452 4.403 3.806 8.012 -0.5096 -0.2154 0.2055 84DOPC H6X 2453 4.318 3.771 7.948 1.6150 -1.0937 -2.3337 84DOPC H6Y 2454 4.417 3.915 8.002 3.1816 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8.225 0.1956 0.0564 0.3017 87DOPC O32 2806 6.774 5.213 8.283 0.4201 -0.1076 -0.2076 87DOPC C32 2807 6.916 5.213 8.071 0.7740 0.0237 0.0480 87DOPC H2X 2808 6.946 5.309 8.024 1.3723 -0.3662 -0.3971 87DOPC H2Y 2809 7.009 5.152 8.059 0.6984 0.0309 -0.6252 87DOPC C23 2810 6.934 5.703 8.069 0.5661 -0.2475 -0.1623 87DOPC H3R 2811 6.854 5.773 8.035 0.0864 -1.2849 -1.2565 87DOPC H3S 2812 6.877 5.616 8.106 -0.3362 0.6004 0.4750 87DOPC C24 2813 7.033 5.676 7.949 0.0715 -0.4429 0.2939 87DOPC H4R 2814 7.124 5.624 7.986 -0.7894 -1.9375 0.4008 87DOPC H4S 2815 7.067 5.777 7.916 -1.8335 -0.5394 -2.3143 87DOPC C25 2816 6.960 5.619 7.830 -0.5224 0.0684 0.2189 87DOPC H5R 2817 6.879 5.687 7.796 0.0739 1.3329 1.2721 87DOPC H5S 2818 6.904 5.525 7.851 -1.2515 -0.0897 -2.1586 87DOPC C26 2819 7.060 5.590 7.712 0.0738 0.5445 -0.2545 87DOPC H6R 2820 7.093 5.485 7.726 2.4687 1.4588 1.5772 87DOPC H6S 2821 7.148 5.657 7.714 0.8202 -0.4230 0.3552 87DOPC C27 2822 6.989 5.561 7.579 0.2636 0.2602 -0.2124 87DOPC H7R 2823 6.928 5.648 7.544 -0.4213 0.5807 1.6612 87DOPC H7S 2824 6.915 5.486 7.614 -0.6883 1.3318 0.1606 87DOPC C28 2825 7.079 5.511 7.460 0.0970 -0.1643 0.1822 87DOPC H8R 2826 7.018 5.447 7.392 -1.3930 -1.2409 2.4190 87DOPC H8S 2827 7.165 5.447 7.488 0.2325 -0.3972 -0.7336 87DOPC C29 2828 7.139 5.635 7.399 0.6297 0.2185 -0.7734 87DOPC H9R 2829 7.214 5.685 7.462 -1.6557 -0.5185 2.8424 87DOPC C210 2830 7.096 5.687 7.285 0.4280 -0.4138 -0.6927 87DOPC H10R 2831 7.121 5.792 7.264 -0.9366 0.6329 2.3358 87DOPC C211 2832 6.998 5.607 7.199 0.0196 -0.4912 0.4979 87DOPC H11R 2833 6.893 5.618 7.233 0.2703 0.7410 0.9178 87DOPC H11S 2834 7.026 5.501 7.180 -0.9561 -0.2411 -3.1392 87DOPC C212 2835 7.003 5.673 7.063 -0.0774 0.2077 -0.2681 87DOPC H12R 2836 7.106 5.676 7.021 -0.8759 1.1722 -2.3100 87DOPC H12S 2837 6.970 5.779 7.064 0.3055 0.3481 -1.1584 87DOPC C213 2838 6.930 5.602 6.951 0.3555 0.6032 0.5200 87DOPC H13R 2839 6.825 5.578 6.980 -0.5452 1.5487 -1.7142 87DOPC H13S 2840 6.976 5.501 6.943 0.1755 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H3X 2858 6.719 5.222 7.999 1.5114 1.5662 2.7681 87DOPC H3Y 2859 6.766 5.052 8.024 0.1659 0.3392 1.7788 87DOPC C34 2860 6.843 5.148 7.845 -0.5290 0.9641 0.8315 87DOPC H4X 2861 6.934 5.084 7.843 -1.5623 -0.5652 -1.3260 87DOPC H4Y 2862 6.874 5.247 7.805 0.0651 -0.0879 -1.4921 87DOPC C35 2863 6.738 5.084 7.754 -0.1897 -0.4165 0.0910 87DOPC H5X 2864 6.643 5.141 7.758 -0.1154 -0.3316 1.0212 87DOPC H5Y 2865 6.715 4.975 7.758 -2.4881 -0.0018 -0.3099 87DOPC C36 2866 6.780 5.098 7.604 0.2945 -0.6021 0.2835 87DOPC H6X 2867 6.844 5.189 7.596 -0.8444 0.0981 -1.4873 87DOPC H6Y 2868 6.838 5.007 7.577 -0.8129 -1.5594 1.0205 87DOPC C37 2869 6.665 5.118 7.496 -0.7763 0.2037 0.3029 87DOPC H7X 2870 6.592 5.039 7.522 0.3367 -0.9656 -0.0040 87DOPC H7Y 2871 6.620 5.218 7.513 -0.9891 0.0837 0.4423 87DOPC C38 2872 6.718 5.093 7.354 0.2951 -0.1017 0.0150 87DOPC H8X 2873 6.638 5.077 7.279 -0.2473 -3.3895 1.1272 87DOPC H8Y 2874 6.773 4.996 7.357 0.7865 0.1755 3.2884 87DOPC C39 2875 6.812 5.211 7.318 0.5307 0.4871 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8.339 0.6370 0.5173 0.2125 89DOPC H3R 3087 5.616 3.726 8.272 1.8310 1.5450 1.6313 89DOPC H3S 3088 5.554 3.821 8.401 1.3584 1.2541 -1.1048 89DOPC C24 3089 5.393 3.756 8.267 -0.0148 0.1592 -0.3881 89DOPC H4R 3090 5.395 3.860 8.228 -3.0101 -0.1964 -1.8534 89DOPC H4S 3091 5.316 3.755 8.347 2.1836 0.2173 1.8183 89DOPC C25 3092 5.358 3.667 8.142 0.0206 0.1443 -0.2130 89DOPC H5R 3093 5.260 3.701 8.101 0.8379 0.9868 -1.5270 89DOPC H5S 3094 5.360 3.564 8.184 0.5216 -0.5130 -1.7825 89DOPC C26 3095 5.453 3.674 8.020 -0.5596 -0.1761 -0.0726 89DOPC H6R 3096 5.554 3.639 8.050 0.2383 2.0323 -0.0050 89DOPC H6S 3097 5.468 3.777 7.980 3.4172 -1.2880 -1.9223 89DOPC C27 3098 5.404 3.582 7.902 0.2309 0.2536 0.2706 89DOPC H7R 3099 5.464 3.616 7.815 0.7337 0.5518 0.7276 89DOPC H7S 3100 5.300 3.615 7.882 0.6977 -0.0456 -3.2805 89DOPC C28 3101 5.417 3.432 7.914 0.8567 0.8290 -0.0411 89DOPC H8R 3102 5.388 3.402 8.017 -3.0952 -1.3752 -1.5765 89DOPC H8S 3103 5.523 3.403 7.904 1.5829 2.8834 1.0892 89DOPC C29 3104 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91DOPC H18Z 3455 4.223 4.169 6.941 -1.2231 0.1750 2.3813 92DOPC N 3456 6.382 3.825 9.086 -0.0217 0.2431 0.4971 92DOPC C12 3457 6.453 3.686 9.045 -0.4908 -0.4087 0.0212 92DOPC H12A 3458 6.451 3.618 9.129 -0.2725 1.8284 1.9244 92DOPC H12B 3459 6.556 3.715 9.032 -0.7055 0.3732 0.0540 92DOPC C13 3460 6.362 3.912 8.972 0.1592 -0.2613 0.4476 92DOPC H13A 3461 6.459 3.934 8.931 0.3293 -0.6751 0.6164 92DOPC H13B 3462 6.309 3.858 8.894 0.3680 0.5975 -0.2959 92DOPC H13C 3463 6.301 3.997 8.996 0.7821 -0.1240 1.6293 92DOPC C14 3464 6.477 3.900 9.176 0.0586 0.0262 -0.3588 92DOPC H14A 3465 6.570 3.908 9.122 -0.4765 -0.6795 -1.3947 92DOPC H14B 3466 6.443 3.999 9.203 -0.6619 -0.5199 0.8331 92DOPC H14C 3467 6.498 3.839 9.262 -2.2286 1.0646 1.0326 92DOPC C15 3468 6.251 3.809 9.149 1.0127 -0.5440 -0.5099 92DOPC H15A 3469 6.253 3.744 9.235 0.0405 0.5750 0.3963 92DOPC H15B 3470 6.187 3.767 9.073 1.4728 -0.4447 -0.9566 92DOPC H15C 3471 6.213 3.905 9.180 0.6546 -0.5079 -1.0549 92DOPC C11 3472 6.386 3.615 8.921 0.3791 0.7043 0.3034 92DOPC H11A 3473 6.395 3.674 8.827 0.2528 1.7989 0.9508 92DOPC H11B 3474 6.437 3.522 8.889 0.9691 1.3038 -0.5477 92DOPC P 3475 6.139 3.599 8.854 -0.0482 -0.0598 -0.0811 92DOPC O13 3476 6.114 3.740 8.849 0.1342 -0.3353 -0.0849 92DOPC O14 3477 6.023 3.520 8.888 0.4161 -0.1481 0.6807 92DOPC O12 3478 6.256 3.573 8.950 -0.2159 0.1615 0.3317 92DOPC O11 3479 6.192 3.546 8.714 -0.2295 -0.6426 0.4697 92DOPC C1 3480 6.195 3.402 8.685 0.2585 -0.4095 0.4376 92DOPC HA 3481 6.100 3.357 8.649 0.7315 -0.8621 -0.2593 92DOPC HB 3482 6.224 3.340 8.773 1.5342 -0.1758 0.1996 92DOPC C2 3483 6.303 3.372 8.578 0.4680 0.5225 0.0603 92DOPC HS 3484 6.386 3.423 8.632 0.7272 0.5192 -0.3279 92DOPC O21 3485 6.272 3.434 8.452 -0.1972 0.0447 0.1829 92DOPC C21 3486 6.382 3.449 8.373 -0.1866 0.4612 0.0149 92DOPC O22 3487 6.494 3.402 8.403 -0.0811 -0.3093 -0.3917 92DOPC C22 3488 6.349 3.513 8.243 0.0316 -0.0916 0.4748 92DOPC H2R 3489 6.434 3.562 8.191 0.1358 -0.3314 0.4142 92DOPC H2S 3490 6.272 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4367 5.547 6.979 7.925 1.6793 -0.3611 0.6471 98DOPC C217 4368 5.521 7.186 7.876 0.2604 -0.6392 -0.1687 98DOPC H17R 4369 5.420 7.162 7.837 -2.1211 4.0603 2.3398 98DOPC H17S 4370 5.568 7.264 7.813 -1.4630 -1.0609 -2.1216 98DOPC C218 4371 5.491 7.263 8.012 -0.2131 -0.7103 0.4384 98DOPC H18R 4372 5.501 7.188 8.094 -0.6094 -2.0720 -0.7213 98DOPC H18S 4373 5.392 7.313 8.012 0.2137 0.1619 0.2170 98DOPC H18T 4374 5.564 7.343 8.036 -0.0523 -0.7071 -0.0380 98DOPC C33 4375 4.608 7.125 7.941 0.5880 -0.2401 0.5614 98DOPC H3X 4376 4.670 7.208 7.901 1.7402 -1.0226 0.6993 98DOPC H3Y 4377 4.549 7.151 8.032 0.9917 0.4409 0.6428 98DOPC C34 4378 4.518 7.094 7.816 0.1685 -0.2519 0.1506 98DOPC H4X 4379 4.455 7.006 7.840 -2.5362 1.6151 0.3464 98DOPC H4Y 4380 4.584 7.064 7.732 -0.9092 -1.5407 -0.2829 98DOPC C35 4381 4.434 7.209 7.771 0.7995 -0.3278 -0.2334 98DOPC H5X 4382 4.499 7.298 7.761 0.9414 -0.2542 1.2327 98DOPC H5Y 4383 4.359 7.224 7.851 -0.8591 2.5135 -2.1571 98DOPC C36 4384 4.351 7.188 7.638 -0.1299 -0.1365 -0.3703 98DOPC H6X 4385 4.291 7.095 7.641 0.2776 -0.4080 -0.6401 98DOPC H6Y 4386 4.286 7.275 7.615 -0.2710 0.0274 0.5815 98DOPC C37 4387 4.438 7.167 7.509 -0.8810 -0.3863 -0.1612 98DOPC H7X 4388 4.517 7.244 7.508 -0.0873 -1.0893 2.1721 98DOPC H7Y 4389 4.481 7.065 7.516 -3.7128 -1.6053 1.4243 98DOPC C38 4390 4.360 7.162 7.381 0.3375 0.0457 0.0516 98DOPC H8X 4391 4.313 7.062 7.368 -0.0540 0.2032 0.2322 98DOPC H8Y 4392 4.428 7.164 7.294 -2.3984 0.8517 -2.2236 98DOPC C39 4393 4.256 7.263 7.352 -0.1005 0.1039 0.9856 98DOPC H9X 4394 4.159 7.233 7.394 -1.4227 -0.3434 -2.1781 98DOPC C310 4395 4.266 7.371 7.276 1.1959 0.1497 -0.1806 98DOPC H10X 4396 4.172 7.416 7.241 1.1110 1.7642 1.9086 98DOPC C311 4397 4.385 7.428 7.203 -0.2580 -0.2050 0.5505 98DOPC H11X 4398 4.377 7.414 7.093 0.3846 -0.3861 0.5249 98DOPC H11Y 4399 4.475 7.373 7.238 -1.8962 -1.2340 3.5062 98DOPC C312 4400 4.425 7.576 7.232 -0.6236 -0.1109 -0.7552 98DOPC H12X 4401 4.329 7.632 7.226 0.1237 1.8786 2.8138 98DOPC H12Y 4402 4.492 7.621 7.155 0.9215 -0.6767 0.2311 98DOPC C313 4403 4.465 7.613 7.375 -0.2121 0.2876 0.5058 98DOPC H13X 4404 4.375 7.588 7.436 -0.9369 1.9612 0.1805 98DOPC H13Y 4405 4.550 7.550 7.407 -1.1401 -0.6717 1.1687 98DOPC C314 4406 4.486 7.761 7.406 0.3051 0.4115 -0.5806 98DOPC H14X 4407 4.566 7.808 7.344 0.7039 0.9058 0.2796 98DOPC H14Y 4408 4.386 7.802 7.383 -0.5366 -2.8599 -3.6881 98DOPC C315 4409 4.536 7.787 7.554 -0.2732 -0.1065 0.6195 98DOPC H15X 4410 4.637 7.744 7.571 0.6955 1.8759 0.1036 98DOPC H15Y 4411 4.464 7.731 7.618 1.0622 -4.1911 -1.1328 98DOPC C316 4412 4.556 7.935 7.599 -0.2095 -0.8857 0.3693 98DOPC H16X 4413 4.460 7.989 7.588 0.9994 1.7916 2.0436 98DOPC H16Y 4414 4.584 7.929 7.706 -0.8563 0.0608 0.5992 98DOPC C317 4415 4.658 8.015 7.515 -0.1560 0.0886 -0.3034 98DOPC H17X 4416 4.633 7.989 7.409 0.5210 0.7744 -0.6354 98DOPC H17Y 4417 4.641 8.123 7.530 -1.2563 -0.2541 1.0535 98DOPC C318 4418 4.806 7.992 7.557 -0.0031 -0.2948 -0.4846 98DOPC H18X 4419 4.811 7.983 7.667 0.0686 -0.4797 -0.5037 98DOPC H18Y 4420 4.845 7.895 7.520 2.7966 0.3530 0.4744 98DOPC H18Z 4421 4.872 8.072 7.515 0.1782 -0.0408 0.2640 99DOPC N 4422 3.878 2.896 9.226 -0.3465 0.6257 -0.0359 99DOPC C12 4423 3.831 3.021 9.287 -0.1504 0.1255 -0.1228 99DOPC H12A 4424 3.896 3.099 9.248 -0.6841 0.0226 -1.2600 99DOPC H12B 4425 3.840 3.013 9.394 0.3733 0.8431 -0.1030 99DOPC C13 4426 4.007 2.857 9.292 0.6216 0.3720 -0.1034 99DOPC H13A 4427 3.996 2.848 9.399 -0.5278 0.5661 -0.1861 99DOPC H13B 4428 4.056 2.766 9.261 1.8590 1.3825 -1.1524 99DOPC H13C 4429 4.079 2.937 9.289 -0.8419 1.7240 -0.6829 99DOPC C14 4430 3.905 2.912 9.077 0.2506 -0.2501 0.4962 99DOPC H14A 4431 3.942 2.818 9.039 0.3710 1.0305 -2.9666 99DOPC H14B 4432 3.814 2.933 9.023 -0.3376 -0.1010 1.5212 99DOPC H14C 4433 3.964 2.996 9.042 0.7964 -1.6267 -2.1545 99DOPC C15 4434 3.776 2.784 9.242 -0.5467 0.0829 -1.1078 99DOPC H15A 4435 3.676 2.824 9.230 -1.4125 -1.6175 -0.0184 99DOPC H15B 4436 3.795 2.733 9.335 1.7830 -2.6071 -2.8904 99DOPC H15C 4437 3.782 2.717 9.158 0.5171 0.1520 -1.0987 99DOPC C11 4438 3.683 3.069 9.259 -0.8226 -0.5885 -0.8798 99DOPC H11A 4439 3.613 3.009 9.321 -1.0024 0.0118 -0.4991 99DOPC H11B 4440 3.679 3.175 9.291 1.2237 -0.8339 0.3621 99DOPC P 4441 3.514 2.982 9.085 -0.2178 -0.3434 0.1522 99DOPC O13 4442 3.403 3.047 9.156 -0.2541 0.3052 -0.0848 99DOPC O14 4443 3.522 2.832 9.109 -0.6834 -0.1714 -0.2908 99DOPC O12 4444 3.652 3.064 9.120 0.1308 0.2256 -0.5161 99DOPC O11 4445 3.498 3.015 8.928 0.0716 -0.6020 -0.5039 99DOPC C1 4446 3.443 3.142 8.894 -0.0359 -0.1459 -0.0607 99DOPC HA 4447 3.485 3.233 8.940 -0.2984 -0.5562 1.0172 99DOPC HB 4448 3.337 3.139 8.927 -0.0538 0.1159 -0.0981 99DOPC C2 4449 3.458 3.173 8.741 -0.3122 0.2079 -0.0330 99DOPC HS 4450 3.413 3.273 8.726 2.7451 1.4953 -1.5326 99DOPC O21 4451 3.390 3.065 8.666 0.6276 -0.1965 0.4526 99DOPC C21 4452 3.303 3.117 8.578 0.0256 0.0799 -0.7778 99DOPC O22 4453 3.278 3.233 8.547 0.8205 -0.1964 -0.0113 99DOPC C22 4454 3.260 3.012 8.482 1.0799 -0.0493 -0.3600 99DOPC H2R 4455 3.149 3.023 8.482 0.8674 -1.8241 -0.6980 99DOPC H2S 4456 3.279 2.908 8.515 -0.9708 -0.5213 -0.5349 99DOPC C3 4457 3.608 3.188 8.703 0.5671 0.7220 0.1944 99DOPC HX 4458 3.652 3.087 8.691 1.4255 1.3847 -3.5662 99DOPC HY 4459 3.668 3.241 8.780 0.9684 -0.1464 0.4916 99DOPC O31 4460 3.636 3.263 8.582 0.4446 0.2085 0.7557 99DOPC C31 4461 3.655 3.392 8.594 -0.0842 -0.2673 0.1635 99DOPC O32 4462 3.648 3.454 8.699 -0.5672 -0.0609 0.6234 99DOPC C32 4463 3.681 3.451 8.451 0.7194 -0.3726 0.0891 99DOPC H2X 4464 3.784 3.493 8.449 1.1906 -1.3559 1.8391 99DOPC H2Y 4465 3.672 3.366 8.380 -1.6984 0.6508 -0.9267 99DOPC C23 4466 3.301 3.045 8.340 -0.1346 -0.3799 0.3134 99DOPC H3R 4467 3.305 3.154 8.318 0.5422 -0.5908 -0.6324 99DOPC H3S 4468 3.233 3.001 8.264 -0.0253 -0.7629 0.4363 99DOPC C24 4469 3.440 2.982 8.325 0.0964 -0.7843 -0.8308 99DOPC H4R 4470 3.432 2.876 8.356 -0.6746 -2.1236 -4.9749 99DOPC H4S 4471 3.499 3.036 8.402 0.2933 -0.3853 -1.2545 99DOPC C25 4472 3.521 3.024 8.200 -0.4555 -0.4325 -0.5603 99DOPC H5R 4473 3.502 3.134 8.199 -0.0522 -0.3563 -0.2337 99DOPC H5S 4474 3.468 2.988 8.110 2.8197 -1.0240 -2.4355 99DOPC C26 4475 3.671 2.990 8.204 0.0918 0.6998 0.0112 99DOPC H6R 4476 3.672 2.879 8.208 -2.3059 0.6223 -0.4593 99DOPC H6S 4477 3.728 3.028 8.291 0.0315 -2.1827 1.4457 99DOPC C27 4478 3.750 3.017 8.070 -0.2884 0.0672 -0.0642 99DOPC H7R 4479 3.849 2.967 8.069 -0.8479 -1.0835 -0.4362 99DOPC H7S 4480 3.776 3.125 8.064 1.9444 -0.4380 -0.1861 99DOPC C28 4481 3.681 2.968 7.946 0.0801 -0.5675 -0.1303 99DOPC H8R 4482 3.580 3.014 7.936 1.0457 1.9668 0.9623 99DOPC H8S 4483 3.671 2.858 7.959 0.8196 -0.7608 -1.0621 99DOPC C29 4484 3.757 2.992 7.825 0.5586 -0.2324 0.4366 99DOPC H9R 4485 3.863 2.967 7.838 0.3175 0.4205 5.3623 99DOPC C210 4486 3.704 3.037 7.706 -0.4091 0.3376 0.2097 99DOPC H10R 4487 3.764 3.029 7.614 -1.7568 1.6386 -0.8418 99DOPC C211 4488 3.560 3.076 7.680 -0.7704 -0.5387 -0.1099 99DOPC H11R 4489 3.504 3.120 7.765 2.3188 2.8734 0.3788 99DOPC H11S 4490 3.514 2.980 7.647 0.4153 -0.7110 -1.3565 99DOPC C212 4491 3.562 3.186 7.568 0.2855 0.3246 -0.1761 99DOPC H12R 4492 3.628 3.141 7.491 0.6166 -0.6269 0.6521 99DOPC H12S 4493 3.612 3.278 7.607 2.2322 -0.7856 0.0551 99DOPC C213 4494 3.416 3.210 7.519 -0.2094 0.2716 -0.2156 99DOPC H13R 4495 3.364 3.237 7.613 1.9694 3.1778 0.2783 99DOPC H13S 4496 3.366 3.116 7.487 0.3455 -1.2005 2.8553 99DOPC C214 4497 3.392 3.323 7.420 0.1666 0.2851 -0.7719 99DOPC H14R 4498 3.444 3.414 7.457 -0.5483 0.4944 -0.2687 99DOPC H14S 4499 3.283 3.345 7.414 -0.0628 -1.0601 -2.2891 99DOPC C215 4500 3.450 3.285 7.288 -0.1922 -0.2115 -0.1622 99DOPC H15R 4501 3.381 3.211 7.241 -0.5476 0.2738 -0.4225 99DOPC H15S 4502 3.553 3.245 7.295 -1.0881 -2.6193 0.1698 99DOPC C216 4503 3.439 3.408 7.200 -0.1037 0.1969 0.1000 99DOPC H16R 4504 3.472 3.494 7.261 0.8785 -1.1116 1.4711 99DOPC H16S 4505 3.334 3.426 7.168 -0.7086 0.6068 2.1629 99DOPC C217 4506 3.519 3.395 7.067 0.1357 -0.0248 -0.1795 99DOPC H17R 4507 3.497 3.298 7.018 1.5442 -0.4627 0.0023 99DOPC H17S 4508 3.629 3.397 7.084 0.2422 2.5288 -0.7165 99DOPC C218 4509 3.492 3.508 6.965 -0.8799 -0.3556 0.4912 99DOPC H18R 4510 3.547 3.482 6.872 -1.1634 -3.7695 1.1500 99DOPC H18S 4511 3.536 3.603 7.002 -2.2685 0.5835 -0.1784 99DOPC H18T 4512 3.384 3.532 6.949 -0.5600 0.0315 -1.3075 99DOPC C33 4513 3.576 3.558 8.420 0.6455 -0.1573 -0.0630 99DOPC H3X 4514 3.589 3.593 8.316 -0.5832 0.6536 0.0352 99DOPC H3Y 4515 3.581 3.640 8.496 0.0554 1.7044 -1.9399 99DOPC C34 4516 3.440 3.503 8.426 0.0692 -0.4570 -0.1974 99DOPC H4X 4517 3.423 3.465 8.529 -0.3337 -0.2473 -0.1826 99DOPC H4Y 4518 3.439 3.411 8.363 1.6809 -1.1209 0.7158 99DOPC C35 4519 3.338 3.610 8.397 -0.0706 0.7926 -0.4826 99DOPC H5X 4520 3.358 3.657 8.299 0.6754 0.2008 -0.6220 99DOPC H5Y 4521 3.345 3.684 8.480 -0.1418 0.7421 -0.4312 99DOPC C36 4522 3.195 3.553 8.389 -0.1619 -0.0685 0.6209 99DOPC H6X 4523 3.176 3.498 8.294 1.1451 1.4768 -0.6186 99DOPC H6Y 4524 3.174 3.483 8.472 -1.3577 0.1970 0.5589 99DOPC C37 4525 3.080 3.660 8.393 -0.5944 0.0766 -0.8525 99DOPC H7X 4526 3.098 3.722 8.484 -2.7812 -1.6928 0.9101 99DOPC H7Y 4527 3.090 3.727 8.305 -0.9557 0.6909 -0.4329 99DOPC C38 4528 2.939 3.603 8.396 0.2292 -0.1950 -0.2859 99DOPC H8X 4529 2.917 3.542 8.306 3.1032 0.7626 -1.7596 99DOPC H8Y 4530 2.869 3.688 8.379 1.3446 0.9112 0.4217 99DOPC C39 4531 2.906 3.524 8.520 0.0779 -1.2029 0.6272 99DOPC H9X 4532 2.900 3.577 8.617 1.5470 -0.1943 0.2080 99DOPC C310 4533 2.867 3.396 8.532 0.0915 1.2578 0.9982 99DOPC H10X 4534 2.835 3.359 8.631 -0.4614 0.4745 0.5293 99DOPC C311 4535 2.844 3.294 8.419 0.0633 -0.6971 0.4120 99DOPC H11X 4536 2.852 3.338 8.318 0.1993 -1.1372 0.2291 99DOPC H11Y 4537 2.737 3.267 8.427 -0.0547 -0.4648 -0.3282 99DOPC C312 4538 2.938 3.169 8.431 0.0570 0.3303 0.8082 99DOPC H12X 4539 2.894 3.107 8.513 0.4024 0.9934 1.5105 99DOPC H12Y 4540 3.041 3.204 8.453 -0.3465 2.3649 -0.2666 99DOPC C313 4541 2.956 3.090 8.297 0.1212 0.1478 0.7149 99DOPC H13X 4542 3.001 3.148 8.214 1.8541 0.1422 1.5972 99DOPC H13Y 4543 3.024 3.005 8.320 -0.2615 -0.6536 -0.9202 99DOPC C314 4544 2.827 3.019 8.251 0.0242 -0.2340 -0.3261 99DOPC H14X 4545 2.797 2.957 8.338 -0.6855 -0.2051 -0.5431 99DOPC H14Y 4546 2.750 3.099 8.243 1.3322 1.2545 1.1275 99DOPC C315 4547 2.824 2.936 8.124 0.1241 0.1985 -0.2509 99DOPC H15X 4548 2.903 2.858 8.132 -0.3972 -0.1855 1.5118 99DOPC H15Y 4549 2.859 3.000 8.040 0.5920 -1.6192 -1.4924 99DOPC C316 4550 2.683 2.878 8.101 -0.3749 0.5611 0.4052 99DOPC H16X 4551 2.657 2.822 8.193 -0.4952 -0.8059 -0.4346 99DOPC H16Y 4552 2.598 2.949 8.088 -1.0101 -0.2144 0.2510 99DOPC C317 4553 2.686 2.794 7.974 0.0499 0.1702 -0.1368 99DOPC H17X 4554 2.734 2.851 7.891 1.2681 -0.4624 0.1037 99DOPC H17Y 4555 2.758 2.709 7.979 0.9514 0.9365 0.1477 99DOPC C318 4556 2.545 2.750 7.938 -0.3389 0.0713 -0.2731 99DOPC H18X 4557 2.465 2.826 7.945 -0.8598 -0.5736 1.2683 99DOPC H18Y 4558 2.541 2.709 7.835 3.9741 -0.5190 -0.3912 99DOPC H18Z 4559 2.517 2.659 7.996 -0.1618 0.3334 0.2318 100DOPC N 4560 7.659 5.162 8.740 0.0525 0.5488 0.2306 100DOPC C12 4561 7.647 5.308 8.766 0.0703 0.2805 0.4221 100DOPC H12A 4562 7.542 5.329 8.760 0.1705 0.7584 0.2320 100DOPC H12B 4563 7.691 5.353 8.678 0.9663 -3.0271 -0.9964 100DOPC C13 4564 7.589 5.075 8.833 0.2142 0.4101 0.0252 100DOPC H13A 4565 7.626 5.087 8.934 -1.2191 0.0186 0.6264 100DOPC H13B 4566 7.483 5.097 8.833 -0.4021 -2.2159 -1.6927 100DOPC H13C 4567 7.601 4.970 8.814 -2.5691 0.2118 -1.1739 100DOPC C14 4568 7.810 5.118 8.741 -0.0229 -0.5802 -0.0899 100DOPC H14A 4569 7.846 5.144 8.840 0.0969 1.0374 -0.5255 100DOPC H14B 4570 7.834 5.020 8.702 3.6280 1.0347 -2.5269 100DOPC H14C 4571 7.852 5.187 8.669 -2.8983 -1.0119 -2.3453 100DOPC C15 4572 7.613 5.139 8.605 0.5420 -0.1823 0.9932 100DOPC H15A 4573 7.659 5.204 8.532 0.5620 -1.4659 -0.1524 100DOPC H15B 4574 7.506 5.140 8.597 0.7115 1.0344 -2.9140 100DOPC H15C 4575 7.630 5.036 8.578 -0.4766 0.2433 -1.4441 100DOPC C11 4576 7.715 5.356 8.901 0.8170 0.3829 0.4515 100DOPC H11A 4577 7.679 5.456 8.932 -0.2797 0.2453 -0.3265 100DOPC H11B 4578 7.677 5.284 8.976 -3.0177 -0.1279 -1.7148 100DOPC P 4579 7.932 5.465 8.788 -0.3740 -0.2227 0.2613 100DOPC O13 4580 8.077 5.453 8.798 -0.2161 -0.0044 -0.1060 100DOPC O14 4581 7.879 5.600 8.826 -0.6013 0.4965 0.0711 100DOPC O12 4582 7.857 5.363 8.888 -0.6580 0.0502 0.1849 100DOPC O11 4583 7.874 5.418 8.648 0.0886 0.5534 -0.0850 100DOPC C1 4584 7.842 5.515 8.556 0.5844 0.2566 0.4318 100DOPC HA 4585 7.921 5.594 8.550 -0.8875 1.8280 0.9538 100DOPC HB 4586 7.744 5.564 8.575 0.9766 0.9417 0.7618 100DOPC C2 4587 7.842 5.450 8.419 1.0851 -0.3712 0.3449 100DOPC HS 4588 7.845 5.536 8.349 0.5272 0.6873 1.5847 100DOPC O21 4589 7.732 5.359 8.394 -0.1850 0.1821 0.3312 100DOPC C21 4590 7.661 5.383 8.278 -0.1224 0.3116 -0.4790 100DOPC O22 4591 7.693 5.468 8.196 -0.5528 -0.1544 -0.3752 100DOPC C22 4592 7.550 5.271 8.266 -0.1698 -0.4308 -0.8178 100DOPC H2R 4593 7.448 5.312 8.277 -0.0049 -0.5451 1.4610 100DOPC H2S 4594 7.568 5.187 8.336 0.0266 -0.0668 -0.4258 100DOPC C3 4595 7.977 5.375 8.396 -0.1248 -0.4712 0.1084 100DOPC HX 4596 7.963 5.296 8.472 0.3381 0.3994 1.1232 100DOPC HY 4597 8.053 5.451 8.423 0.9775 -1.1115 -1.1384 100DOPC O31 4598 7.979 5.328 8.260 0.4943 -0.1180 -0.2326 100DOPC C31 4599 8.041 5.411 8.177 0.6913 0.0811 -0.3051 100DOPC O32 4600 8.088 5.516 8.219 0.6274 -0.4289 0.4021 100DOPC C32 4601 8.028 5.361 8.033 -0.2447 0.3058 0.2904 100DOPC H2X 4602 7.930 5.390 7.991 0.3080 0.8182 -0.6787 100DOPC H2Y 4603 8.107 5.412 7.973 0.2800 0.7855 1.3436 100DOPC C23 4604 7.555 5.197 8.126 0.4340 -0.4116 0.3620 100DOPC H3R 4605 7.481 5.113 8.121 -2.6402 2.0124 1.4053 100DOPC H3S 4606 7.653 5.147 8.113 -0.3024 -1.5607 -1.0797 100DOPC C24 4607 7.509 5.291 8.010 -0.1130 0.0101 -0.3029 100DOPC H4R 4608 7.544 5.252 7.912 0.0121 1.2431 -0.7567 100DOPC H4S 4609 7.559 5.390 8.014 -0.4803 0.1918 -0.1965 100DOPC C25 4610 7.359 5.337 8.016 0.2553 0.2939 0.3032 100DOPC H5R 4611 7.357 5.439 7.973 1.3035 1.1135 2.0845 100DOPC H5S 4612 7.321 5.343 8.120 -1.1654 -3.3717 0.1367 100DOPC C26 4613 7.271 5.244 7.936 0.1495 -0.1885 -0.5453 100DOPC H6R 4614 7.169 5.289 7.932 0.6672 0.9349 -2.5469 100DOPC H6S 4615 7.256 5.142 7.978 -0.7878 -0.3450 -1.2307 100DOPC C27 4616 7.323 5.232 7.789 -0.2383 -0.9818 0.5900 100DOPC H7R 4617 7.399 5.152 7.787 -1.4388 -2.1940 -2.4194 100DOPC H7S 4618 7.360 5.335 7.770 -1.4046 -0.2751 1.9290 100DOPC C28 4619 7.214 5.184 7.689 -0.0780 0.2632 0.4933 100DOPC H8R 4620 7.255 5.208 7.589 -0.3190 -3.0217 -0.5405 100DOPC H8S 4621 7.122 5.247 7.689 -0.2314 0.1870 -2.6814 100DOPC C29 4622 7.187 5.038 7.711 -0.4564 0.9666 -0.9149 100DOPC H9R 4623 7.162 5.008 7.814 -1.8563 0.6061 -1.3353 100DOPC C210 4624 7.180 4.948 7.616 -0.6885 0.1724 -0.1029 100DOPC H10R 4625 7.156 4.847 7.653 -1.8882 1.5534 3.2856 100DOPC C211 4626 7.204 4.963 7.467 0.3271 0.2602 -0.1707 100DOPC H11R 4627 7.227 4.862 7.428 -2.6174 -1.0282 1.1220 100DOPC H11S 4628 7.302 5.015 7.464 0.2621 0.3481 -0.8390 100DOPC C212 4629 7.099 5.037 7.391 -0.0185 -0.7715 0.9030 100DOPC H12R 4630 7.098 5.141 7.430 1.1051 0.6291 -2.4508 100DOPC H12S 4631 6.995 5.002 7.407 -0.0595 -0.6316 0.9463 100DOPC C213 4632 7.137 5.062 7.241 0.2592 0.1745 0.6412 100DOPC H13R 4633 7.245 5.089 7.235 0.1314 1.5140 2.9913 100DOPC H13S 4634 7.083 5.144 7.190 0.0888 -0.4371 -0.1794 100DOPC C214 4635 7.134 4.930 7.157 0.2239 0.2990 -0.4822 100DOPC H14R 4636 7.033 4.890 7.179 0.5529 -0.0619 0.4110 100DOPC H14S 4637 7.191 4.852 7.213 -1.8274 0.0766 1.4464 100DOPC C215 4638 7.164 4.954 7.010 0.1073 0.5368 -0.8737 100DOPC H15R 4639 7.269 4.989 7.002 -0.4781 2.1755 -1.8636 100DOPC H15S 4640 7.108 5.045 6.978 -1.0145 0.7593 1.5124 100DOPC C216 4641 7.143 4.831 6.924 0.1947 0.2116 -0.0579 100DOPC H16R 4642 7.040 4.792 6.941 0.7691 -1.4843 -0.2546 100DOPC H16S 4643 7.194 4.736 6.948 -3.7289 -1.4411 2.9172 100DOPC C217 4644 7.156 4.857 6.772 -0.4046 -0.5936 -0.4400 100DOPC H17R 4645 7.264 4.879 6.761 -0.3724 -1.2634 -1.6555 100DOPC H17S 4646 7.093 4.945 6.745 -0.7351 -0.9353 -0.7932 100DOPC C218 4647 7.108 4.728 6.698 0.7704 -0.4171 0.0820 100DOPC H18R 4648 7.127 4.746 6.590 1.2217 0.5606 0.3153 100DOPC H18S 4649 6.997 4.725 6.694 0.7290 1.0963 -1.0382 100DOPC H18T 4650 7.163 4.634 6.720 1.9899 0.0342 -0.8835 100DOPC C33 4651 8.057 5.211 8.034 -0.0838 0.5100 0.7120 100DOPC H3X 4652 7.968 5.152 8.065 0.1967 -0.6564 -0.5849 100DOPC H3Y 4653 8.143 5.193 8.101 -1.3364 0.8839 2.4894 100DOPC C34 4654 8.105 5.165 7.896 -0.3914 -0.7114 0.3309 100DOPC H4X 4655 8.103 5.054 7.897 0.0745 -0.7483 -0.8954 100DOPC H4Y 4656 8.211 5.193 7.878 -0.7879 0.0749 -0.9790 100DOPC C35 4657 8.020 5.210 7.774 0.7310 -0.5532 0.0803 100DOPC H5X 4658 8.069 5.181 7.678 -2.9728 2.3496 -3.0458 100DOPC H5Y 4659 8.012 5.320 7.783 -0.9964 -0.7115 0.8200 100DOPC C36 4660 7.867 5.173 7.751 -0.5379 -0.0370 -0.2909 100DOPC H6X 4661 7.815 5.217 7.840 -0.3723 -0.3522 -0.0354 100DOPC H6Y 4662 7.822 5.211 7.657 -1.9511 -0.5936 0.1336 100DOPC C37 4663 7.839 5.023 7.769 -0.4458 0.0921 -0.4827 100DOPC H7X 4664 7.874 4.971 7.678 -2.2034 -1.9626 -0.0695 100DOPC H7Y 4665 7.888 4.988 7.863 -1.1346 -0.5122 -0.3373 100DOPC C38 4666 7.685 4.989 7.783 -0.0136 0.0289 0.3111 100DOPC H8X 4667 7.644 5.044 7.870 -1.7912 0.0641 -0.5157 100DOPC H8Y 4668 7.665 4.880 7.797 -0.9998 0.4371 2.4008 100DOPC C39 4669 7.603 5.031 7.668 -0.1835 -0.1295 0.3314 100DOPC H9X 4670 7.565 5.134 7.668 -1.3381 -0.5304 -1.3131 100DOPC C310 4671 7.594 4.966 7.556 0.3555 0.3853 -0.5273 100DOPC H10X 4672 7.514 5.000 7.489 0.1438 0.2851 -0.3304 100DOPC C311 4673 7.659 4.836 7.509 0.0888 0.2226 0.5202 100DOPC H11X 4674 7.708 4.774 7.588 -0.1174 0.4668 0.8428 100DOPC H11Y 4675 7.740 4.876 7.444 -0.2010 -0.2459 -0.1479 100DOPC C312 4676 7.591 4.740 7.412 0.7587 0.4083 0.0243 100DOPC H12X 4677 7.508 4.688 7.465 -0.3426 3.4825 1.5627 100DOPC H12Y 4678 7.670 4.664 7.389 0.2410 -0.5975 1.4272 100DOPC C313 4679 7.529 4.796 7.279 -0.4088 0.6735 0.0267 100DOPC H13X 4680 7.469 4.721 7.223 -1.5688 1.8562 -0.3714 100DOPC H13Y 4681 7.469 4.885 7.308 -1.2149 0.2271 -0.2231 100DOPC C314 4682 7.626 4.847 7.175 0.2781 -0.1191 0.2038 100DOPC H14X 4683 7.697 4.916 7.226 1.4314 0.4934 -2.0921 100DOPC H14Y 4684 7.678 4.757 7.136 2.0128 0.2552 1.5238 100DOPC C315 4685 7.567 4.921 7.054 0.4333 -0.5297 -0.2731 100DOPC H15X 4686 7.507 5.001 7.101 -0.4571 -2.4791 2.1297 100DOPC H15Y 4687 7.496 4.853 7.002 0.8246 -1.4022 0.3148 100DOPC C316 4688 7.670 4.975 6.961 -0.3127 -0.0571 0.8272 100DOPC H16X 4689 7.732 5.041 7.026 0.0672 2.8507 -2.1764 100DOPC H16Y 4690 7.735 4.895 6.922 0.8874 0.7564 1.0962 100DOPC C317 4691 7.632 5.066 6.843 -0.1299 -0.0325 0.0034 100DOPC H17X 4692 7.585 5.159 6.882 0.8414 0.5849 -0.2438 100DOPC H17Y 4693 7.726 5.119 6.814 -0.4933 1.2798 1.1207 100DOPC C318 4694 7.572 4.999 6.719 -0.1946 0.4910 0.6444 100DOPC H18X 4695 7.477 4.945 6.743 1.4282 -3.5005 -0.9438 100DOPC H18Y 4696 7.563 5.072 6.636 2.3680 1.6102 1.2433 100DOPC H18Z 4697 7.636 4.919 6.675 -2.0333 -1.1814 0.8382 101DOPC N 4698 4.892 7.313 8.440 0.1241 0.4714 -1.2145 101DOPC C12 4699 4.746 7.338 8.418 0.1775 -0.0534 0.0601 101DOPC H12A 4700 4.739 7.436 8.372 0.9634 0.7923 1.6431 101DOPC H12B 4701 4.688 7.338 8.508 -0.6899 2.5897 -0.3943 101DOPC C13 4702 4.924 7.178 8.501 -0.4733 -0.5764 -0.3639 101DOPC H13A 4703 5.030 7.156 8.505 -0.3177 -0.1546 -1.5955 101DOPC H13B 4704 4.891 7.158 8.602 1.2040 1.6605 0.6969 101DOPC H13C 4705 4.871 7.108 8.438 -3.4288 -1.7138 3.0465 101DOPC C14 4706 4.943 7.423 8.526 -0.3167 0.0336 -0.0410 101DOPC H14A 4707 4.872 7.432 8.608 0.0215 0.5119 0.2054 101DOPC H14B 4708 5.038 7.401 8.572 -0.3109 -1.6997 -0.8180 101DOPC H14C 4709 4.942 7.515 8.469 -0.0581 -1.0332 -1.8060 101DOPC C15 4710 4.961 7.314 8.304 0.6371 -0.0224 -0.1870 101DOPC H15A 4711 5.068 7.311 8.324 0.7286 0.1349 -0.6545 101DOPC H15B 4712 4.946 7.410 8.259 -2.3726 -0.1264 0.4130 101DOPC H15C 4713 4.938 7.229 8.242 -1.2769 0.0502 0.3671 101DOPC C11 4714 4.670 7.238 8.319 -0.7420 0.2939 -0.0161 101DOPC H11A 4715 4.563 7.270 8.315 -0.2303 1.9968 -0.6734 101DOPC H11B 4716 4.710 7.244 8.216 0.1571 1.1422 0.3697 101DOPC P 4717 4.585 7.051 8.485 -0.2772 0.1562 0.5299 101DOPC O13 4718 4.540 7.163 8.568 -0.9958 -0.2239 -0.0551 101DOPC O14 4719 4.651 6.937 8.552 0.1516 0.4106 -0.3228 101DOPC O12 4720 4.687 7.102 8.368 0.6350 0.5594 0.2992 101DOPC O11 4721 4.453 6.995 8.417 -0.5310 -0.0864 0.4224 101DOPC C1 4722 4.458 6.913 8.293 0.3505 -0.1830 -0.4595 101DOPC HA 4723 4.507 6.816 8.316 0.7741 0.0069 -0.5566 101DOPC HB 4724 4.520 6.962 8.215 3.1337 -4.2634 -1.1204 101DOPC C2 4725 4.327 6.863 8.234 -0.0762 0.2528 -0.2653 101DOPC HS 4726 4.337 6.865 8.124 -1.7030 -1.4534 -0.4871 101DOPC O21 4727 4.215 6.943 8.282 -0.3949 0.1852 -0.1953 101DOPC C21 4728 4.216 7.067 8.240 0.2547 -0.0625 0.4389 101DOPC O22 4729 4.299 7.108 8.161 -0.2423 -0.1953 -0.2262 101DOPC C22 4730 4.095 7.143 8.295 0.1765 0.2334 -0.3696 101DOPC H2R 4731 4.131 7.215 8.371 -0.8047 1.2826 -0.8677 101DOPC H2S 4732 4.025 7.071 8.343 -0.6301 2.0918 1.3816 101DOPC C3 4733 4.307 6.717 8.273 -0.3634 -0.4482 -1.1382 101DOPC HX 4734 4.214 6.680 8.224 1.2167 -3.6099 -2.0872 101DOPC HY 4735 4.293 6.707 8.382 1.8283 -1.6733 -0.9083 101DOPC O31 4736 4.413 6.637 8.228 0.5639 0.7376 -0.6228 101DOPC C31 4737 4.420 6.515 8.282 -1.0884 -0.5271 -0.3163 101DOPC O32 4738 4.341 6.477 8.366 0.0711 0.3121 0.0515 101DOPC C32 4739 4.557 6.446 8.259 0.2071 0.3971 0.7022 101DOPC H2X 4740 4.600 6.426 8.359 -0.8222 1.4600 1.3817 101DOPC H2Y 4741 4.536 6.348 8.212 1.8237 -0.1709 1.1049 101DOPC C23 4742 4.000 7.225 8.193 -0.4477 -0.2654 -1.1467 101DOPC H3R 4743 4.055 7.316 8.163 -0.7874 0.5636 0.6577 101DOPC H3S 4744 3.913 7.263 8.250 0.6528 -1.6707 1.6817 101DOPC C24 4745 3.949 7.142 8.075 0.0511 0.1584 -0.4174 101DOPC H4R 4746 3.897 7.051 8.111 0.4804 -0.7658 -2.0367 101DOPC H4S 4747 4.040 7.109 8.020 0.0955 -0.2615 -0.0947 101DOPC C25 4748 3.861 7.231 7.994 -0.5296 0.0663 0.7293 101DOPC H5R 4749 3.917 7.324 7.972 -2.9049 1.7035 1.2481 101DOPC H5S 4750 3.779 7.270 8.057 -1.9159 -2.6185 0.7138 101DOPC C26 4751 3.828 7.171 7.858 0.3810 -0.0150 0.0961 101DOPC H6R 4752 3.756 7.241 7.812 -1.0737 -0.7827 1.1409 101DOPC H6S 4753 3.770 7.077 7.869 1.9819 -1.2887 -1.6380 101DOPC C27 4754 3.950 7.140 7.771 0.0835 -0.7497 0.0210 101DOPC H7R 4755 4.018 7.062 7.814 1.5137 1.0606 1.1971 101DOPC H7S 4756 4.012 7.231 7.761 -1.5031 0.5035 1.0918 101DOPC C28 4757 3.907 7.119 7.623 -0.2088 -0.0360 0.4961 101DOPC H8R 4758 3.900 7.215 7.569 1.5189 0.0923 0.4255 101DOPC H8S 4759 3.806 7.075 7.614 -0.3590 0.6127 -1.4781 101DOPC C29 4760 4.009 7.034 7.549 0.8708 -0.0705 0.7114 101DOPC H9R 4761 4.088 6.997 7.617 2.9909 1.0449 -1.0156 101DOPC C210 4762 4.007 6.981 7.427 0.4107 0.3716 -0.0351 101DOPC H10R 4763 4.095 6.920 7.401 1.0407 0.0142 2.6741 101DOPC C211 4764 3.894 6.990 7.322 0.3740 0.3433 0.8449 101DOPC H11R 4765 3.795 6.964 7.366 0.1732 -0.5080 -0.0669 101DOPC H11S 4766 3.918 6.924 7.236 -1.1221 -0.7394 1.2300 101DOPC C212 4767 3.877 7.137 7.265 -0.4424 0.5654 -0.5423 101DOPC H12R 4768 3.924 7.204 7.341 1.8730 -1.4351 -0.0962 101DOPC H12S 4769 3.769 7.157 7.245 -1.4307 -3.2283 0.3107 101DOPC C213 4770 3.951 7.158 7.136 0.1600 -0.2747 -0.2830 101DOPC H13R 4771 3.924 7.071 7.073 0.4846 -0.0469 -0.7479 101DOPC H13S 4772 4.060 7.159 7.160 -0.0798 2.0180 1.1102 101DOPC C214 4773 3.903 7.287 7.061 -0.7641 -1.2474 -1.1980 101DOPC H14R 4774 3.917 7.369 7.134 -1.3126 -0.8842 -1.4926 101DOPC H14S 4775 3.794 7.286 7.040 -1.2898 -0.3177 1.1485 101DOPC C215 4776 3.974 7.330 6.938 -1.0077 0.4822 0.1152 101DOPC H15R 4777 3.964 7.253 6.858 -3.4228 0.6892 0.1410 101DOPC H15S 4778 4.082 7.324 6.961 -0.7436 3.9960 0.2647 101DOPC C216 4779 3.936 7.464 6.867 0.3307 -1.0651 0.3241 101DOPC H16R 4780 4.026 7.486 6.806 0.1860 1.0884 0.7938 101DOPC H16S 4781 3.922 7.548 6.939 -0.3353 1.4862 -2.5408 101DOPC C217 4782 3.801 7.460 6.798 0.1384 -0.1020 0.5620 101DOPC H17R 4783 3.723 7.428 6.871 -0.4833 -0.3442 -0.1853 101DOPC H17S 4784 3.803 7.372 6.731 -1.0373 -1.3222 2.0465 101DOPC C218 4785 3.767 7.591 6.725 -0.2512 0.2025 0.0122 101DOPC H18R 4786 3.662 7.589 6.687 -0.9827 -1.7422 1.8790 101DOPC H18S 4787 3.830 7.611 6.636 0.6668 0.6893 0.7572 101DOPC H18T 4788 3.771 7.673 6.800 -0.5667 0.1482 0.0907 101DOPC C33 4789 4.652 6.533 8.182 -0.2381 -0.0190 0.1626 101DOPC H3X 4790 4.751 6.499 8.217 -0.5844 -0.4069 0.7821 101DOPC H3Y 4791 4.657 6.641 8.212 1.0004 -0.8482 3.4236 101DOPC C34 4792 4.635 6.520 8.032 -0.2319 -0.4426 -0.6022 101DOPC H4X 4793 4.534 6.558 8.010 0.5480 1.5728 -0.9344 101DOPC H4Y 4794 4.635 6.413 8.000 -2.2135 -0.1635 -1.6363 101DOPC C35 4795 4.727 6.601 7.937 -0.4785 -0.7088 -0.6946 101DOPC H5X 4796 4.824 6.547 7.946 1.4783 2.5291 -0.7940 101DOPC H5Y 4797 4.735 6.702 7.982 0.9039 -0.3705 -1.6500 101DOPC C36 4798 4.685 6.605 7.796 -0.4938 0.3029 0.7130 101DOPC H6X 4799 4.665 6.501 7.761 1.1396 -0.0383 0.7195 101DOPC H6Y 4800 4.598 6.670 7.773 0.9952 2.0701 -0.1843 101DOPC C37 4801 4.790 6.663 7.696 0.9562 0.5161 -0.1345 101DOPC H7X 4802 4.811 6.769 7.721 0.2460 0.1213 2.4238 101DOPC H7Y 4803 4.878 6.594 7.700 -0.2849 -1.0378 2.0932 101DOPC C38 4804 4.738 6.660 7.551 -0.1770 -0.4561 -0.3009 101DOPC H8X 4805 4.692 6.561 7.532 1.2605 -1.2292 0.1457 101DOPC H8Y 4806 4.834 6.664 7.496 1.3650 -2.9454 1.9691 101DOPC C39 4807 4.640 6.777 7.517 -0.4888 0.6711 0.7709 101DOPC H9X 4808 4.551 6.776 7.583 0.0477 -3.0910 1.6518 101DOPC C310 4809 4.645 6.865 7.409 0.2439 -1.1118 0.6487 101DOPC H10X 4810 4.557 6.931 7.403 0.3498 -0.9186 1.1993 101DOPC C311 4811 4.759 6.874 7.308 0.2022 -0.3496 0.3096 101DOPC H11X 4812 4.750 6.781 7.248 0.4054 -1.1285 1.4574 101DOPC H11Y 4813 4.848 6.864 7.374 -0.8242 -0.4317 1.7106 101DOPC C312 4814 4.762 6.999 7.226 -0.3484 0.9425 -0.1469 101DOPC H12X 4815 4.669 7.016 7.168 -0.4035 0.2262 -0.2757 101DOPC H12Y 4816 4.852 6.994 7.161 -0.8804 0.3199 -0.8385 101DOPC C313 4817 4.780 7.126 7.310 -0.2674 0.1208 -0.1915 101DOPC H13X 4818 4.688 7.142 7.370 -0.2633 -2.6245 0.6693 101DOPC H13Y 4819 4.864 7.102 7.378 -1.2718 -0.6355 0.8250 101DOPC C314 4820 4.794 7.257 7.235 -0.2791 0.2256 0.2842 101DOPC H14X 4821 4.874 7.240 7.160 2.0987 1.4914 2.3951 101DOPC H14Y 4822 4.707 7.281 7.171 1.4782 -0.1997 -2.4199 101DOPC C315 4823 4.817 7.387 7.321 -0.1723 -0.1664 0.1164 101DOPC H15X 4824 4.917 7.377 7.367 -0.7160 1.9126 1.9219 101DOPC H15Y 4825 4.740 7.388 7.400 -1.0133 -1.4279 -0.6483 101DOPC C316 4826 4.807 7.522 7.239 0.4493 -0.2760 0.4346 101DOPC H16X 4827 4.851 7.496 7.140 -0.8804 1.0362 -0.5345 101DOPC H16Y 4828 4.705 7.564 7.227 -0.4902 -1.9681 1.9274 101DOPC C317 4829 4.873 7.641 7.308 -0.5010 -0.6510 -0.3858 101DOPC H17X 4830 4.833 7.645 7.412 0.7863 0.5235 0.0891 101DOPC H17Y 4831 4.982 7.627 7.321 -0.3937 0.4026 -0.0886 101DOPC C318 4832 4.844 7.775 7.239 0.2549 -0.2073 -0.1061 101DOPC H18X 4833 4.879 7.782 7.134 -0.6719 1.9640 -0.3245 101DOPC H18Y 4834 4.737 7.806 7.239 -0.3077 -1.8398 -2.9478 101DOPC H18Z 4835 4.897 7.864 7.279 -1.7854 1.6598 -1.3430 102DOPC N 4836 6.047 2.782 8.750 0.5615 -0.4181 0.5787 102DOPC C12 4837 6.120 2.882 8.833 0.0753 0.3883 -0.0154 102DOPC H12A 4838 6.095 2.872 8.938 -0.8918 0.5270 -0.2179 102DOPC H12B 4839 6.081 2.982 8.819 -0.0207 0.1176 -1.9259 102DOPC C13 4840 6.097 2.643 8.755 -0.2592 -0.1390 0.1004 102DOPC H13A 4841 6.043 2.576 8.689 -2.5983 -0.6347 2.3448 102DOPC H13B 4842 6.203 2.634 8.737 -0.6134 -0.1676 -2.2334 102DOPC H13C 4843 6.074 2.596 8.850 -1.9617 0.4476 0.0215 102DOPC C14 4844 6.058 2.839 8.606 0.3947 0.5888 0.5690 102DOPC H14A 4845 5.998 2.786 8.533 0.4591 -0.6051 1.3596 102DOPC H14B 4846 6.015 2.938 8.609 -1.2970 -0.0902 0.2886 102DOPC H14C 4847 6.161 2.840 8.575 0.4722 -1.2937 0.6281 102DOPC C15 4848 5.897 2.783 8.783 -0.1676 -0.2184 0.9069 102DOPC H15A 4849 5.878 2.737 8.879 -1.5170 0.5330 1.0329 102DOPC H15B 4850 5.841 2.716 8.719 -0.4761 0.2484 0.6801 102DOPC H15C 4851 5.852 2.881 8.768 -0.2797 -0.1730 1.5227 102DOPC C11 4852 6.273 2.892 8.820 -0.4117 -0.7140 -0.6035 102DOPC H11A 4853 6.312 2.970 8.889 -0.2226 -0.4551 -0.9996 102DOPC H11B 4854 6.326 2.808 8.869 -3.2142 -0.4193 3.4560 102DOPC P 4855 6.471 2.898 8.647 -0.2321 0.8055 0.0641 102DOPC O13 4856 6.536 2.788 8.728 0.3760 0.1750 0.7977 102DOPC O14 4857 6.540 3.031 8.653 0.6432 -0.2310 0.2824 102DOPC O12 4858 6.317 2.912 8.683 0.3711 0.6544 -0.2578 102DOPC O11 4859 6.468 2.851 8.495 -0.0452 -0.4037 -0.6279 102DOPC C1 4860 6.355 2.767 8.444 0.2839 -0.2659 -0.2557 102DOPC HA 4861 6.263 2.826 8.425 0.0758 -1.3803 -3.1885 102DOPC HB 4862 6.327 2.686 8.515 1.5750 -0.1816 0.3903 102DOPC C2 4863 6.388 2.698 8.312 0.1158 0.6289 0.6665 102DOPC HS 4864 6.472 2.629 8.334 -0.6119 -0.2199 0.8043 102DOPC O21 4865 6.427 2.807 8.223 -0.2991 0.4298 -0.3230 102DOPC C21 4866 6.488 2.771 8.117 -0.0012 0.2828 -0.2812 102DOPC O22 4867 6.508 2.660 8.078 -0.1124 -0.7675 -0.0911 102DOPC C22 4868 6.542 2.900 8.047 0.0291 -0.0946 0.0190 102DOPC H2R 4869 6.625 2.936 8.112 0.2251 1.0305 -0.8267 102DOPC H2S 4870 6.456 2.971 8.051 1.4206 1.6064 1.9125 102DOPC C3 4871 6.271 2.602 8.257 -0.0366 -0.0966 0.1926 102DOPC HX 4872 6.259 2.519 8.330 -0.7844 -1.8904 -1.8697 102DOPC HY 4873 6.303 2.561 8.159 -1.9225 -0.8359 -0.1423 102DOPC O31 4874 6.141 2.675 8.239 0.0899 -0.4976 -0.1547 102DOPC C31 4875 6.057 2.600 8.165 0.1962 -0.3613 0.6153 102DOPC O32 4876 6.078 2.491 8.111 0.4186 -0.1274 -0.6896 102DOPC C32 4877 5.921 2.677 8.155 0.1309 0.1794 -0.2347 102DOPC H2X 4878 5.890 2.692 8.260 -0.8665 -0.6443 -0.4002 102DOPC H2Y 4879 5.935 2.779 8.112 0.3727 -0.6270 -2.2051 102DOPC C23 4880 6.594 2.881 7.898 -0.4783 -0.0710 -0.2818 102DOPC H3R 4881 6.511 2.884 7.826 -0.1452 -1.8575 -0.7824 102DOPC H3S 4882 6.640 2.781 7.881 0.8297 0.1649 1.5274 102DOPC C24 4883 6.716 2.973 7.853 0.6716 -0.2517 0.2291 102DOPC H4R 4884 6.800 2.941 7.919 -0.7165 0.0822 2.2458 102DOPC H4S 4885 6.698 3.083 7.859 -0.3450 -0.3491 -0.6651 102DOPC C25 4886 6.763 2.946 7.711 -0.6899 0.1391 0.4492 102DOPC H5R 4887 6.768 2.835 7.707 0.1463 0.1164 1.5935 102DOPC H5S 4888 6.867 2.988 7.710 -0.9537 0.8626 1.5719 102DOPC C26 4889 6.669 3.001 7.605 -0.1919 0.3321 -0.2506 102DOPC H6R 4890 6.686 3.110 7.607 0.2105 0.2935 -1.2900 102DOPC H6S 4891 6.561 2.987 7.627 -0.2126 -0.6769 -0.9003 102DOPC C27 4892 6.700 2.942 7.467 0.6261 -1.1017 0.2508 102DOPC H7R 4893 6.678 2.834 7.480 0.9128 -0.9414 2.4308 102DOPC H7S 4894 6.809 2.941 7.444 0.3349 -1.7659 -1.2463 102DOPC C28 4895 6.611 3.010 7.356 0.0904 0.0743 -0.1060 102DOPC H8R 4896 6.650 3.114 7.361 0.1696 0.0081 0.6780 102DOPC H8S 4897 6.505 3.021 7.387 0.0207 0.0390 -0.3283 102DOPC C29 4898 6.630 2.967 7.215 0.0838 -0.5727 -0.0266 102DOPC H9R 4899 6.696 3.035 7.157 -0.2861 -0.3750 -0.2203 102DOPC C210 4900 6.568 2.869 7.162 -0.2152 -0.0258 0.1005 102DOPC H10R 4901 6.564 2.859 7.052 0.9672 -0.7985 0.1148 102DOPC C211 4902 6.474 2.779 7.231 -0.0261 0.1246 0.1447 102DOPC H11R 4903 6.489 2.773 7.341 1.1031 0.4021 0.0197 102DOPC H11S 4904 6.495 2.675 7.198 0.3934 0.4688 -0.7156 102DOPC C212 4905 6.323 2.817 7.211 -0.2786 0.2855 0.6271 102DOPC H12R 4906 6.303 2.909 7.270 4.6912 1.5385 0.8580 102DOPC H12S 4907 6.260 2.738 7.258 -1.4577 -0.1090 -1.5247 102DOPC C213 4908 6.282 2.841 7.063 -0.1620 -0.3315 0.3203 102DOPC H13R 4909 6.364 2.886 7.003 -2.1195 0.5622 -1.8333 102DOPC H13S 4910 6.205 2.921 7.057 1.2756 1.0352 -0.6703 102DOPC C214 4911 6.228 2.719 6.980 -0.1734 0.4162 0.1947 102DOPC H14R 4912 6.122 2.703 7.009 -0.4296 -0.0859 -0.9530 102DOPC H14S 4913 6.273 2.621 7.004 0.4419 0.7816 0.5421 102DOPC C215 4914 6.221 2.743 6.823 -0.5317 0.2421 0.0763 102DOPC H15R 4915 6.329 2.741 6.794 -0.4024 1.8681 0.3663 102DOPC H15S 4916 6.185 2.845 6.797 1.7351 0.8274 -1.1163 102DOPC C216 4917 6.135 2.635 6.747 -0.1184 0.8510 -0.1626 102DOPC H16R 4918 6.041 2.610 6.801 0.1141 -1.5952 -0.7780 102DOPC H16S 4919 6.190 2.539 6.745 0.0373 0.9453 -1.5719 102DOPC C217 4920 6.088 2.683 6.602 0.1535 -0.0056 -0.2362 102DOPC H17R 4921 6.167 2.725 6.537 -0.7306 0.6730 -0.9105 102DOPC H17S 4922 6.035 2.780 6.619 1.9403 0.8579 0.6802 102DOPC C218 4923 6.008 2.583 6.514 0.0619 0.4273 -0.7041 102DOPC H18R 4924 5.927 2.545 6.580 1.4099 -0.5326 0.4435 102DOPC H18S 4925 6.066 2.494 6.483 -2.5527 -0.8788 -2.2433 102DOPC H18T 4926 5.951 2.625 6.428 0.8169 0.3745 -1.2464 102DOPC C33 4927 5.801 2.596 8.089 -0.4662 -0.2563 -0.0807 102DOPC H3X 4928 5.700 2.637 8.108 -0.3177 -0.3169 0.9077 102DOPC H3Y 4929 5.794 2.501 8.146 -3.3864 0.6094 1.1912 102DOPC C34 4930 5.841 2.553 7.946 -0.0263 -0.2234 -0.6136 102DOPC H4X 4931 5.800 2.452 7.922 0.1876 -0.8418 1.4303 102DOPC H4Y 4932 5.950 2.573 7.938 -0.2783 1.5565 -0.0928 102DOPC C35 4933 5.774 2.653 7.856 -0.6652 0.0621 0.0724 102DOPC H5X 4934 5.799 2.756 7.891 0.2114 0.1473 -0.7717 102DOPC H5Y 4935 5.665 2.633 7.859 -0.3108 -2.9000 -2.4056 102DOPC C36 4936 5.816 2.630 7.711 0.3738 0.2093 -0.0360 102DOPC H6X 4937 5.924 2.645 7.688 0.7642 1.6736 2.4286 102DOPC H6Y 4938 5.802 2.522 7.692 -0.0699 0.4625 -1.2387 102DOPC C37 4939 5.733 2.701 7.608 0.2297 -0.7506 -0.2587 102DOPC H7X 4940 5.774 2.664 7.511 1.9550 -2.8517 1.1717 102DOPC H7Y 4941 5.624 2.680 7.613 0.7406 -3.4316 2.0044 102DOPC C38 4942 5.755 2.858 7.614 -0.2749 0.2586 0.8357 102DOPC H8X 4943 5.861 2.875 7.584 -0.2833 2.9577 2.0693 102DOPC H8Y 4944 5.751 2.905 7.714 2.4041 0.8512 0.7421 102DOPC C39 4945 5.656 2.929 7.516 -0.4690 0.0287 0.1658 102DOPC H9X 4946 5.575 2.975 7.575 0.3984 1.5911 0.1881 102DOPC C310 4947 5.650 2.938 7.380 1.2615 0.2912 0.5351 102DOPC H10X 4948 5.576 3.003 7.332 -0.5069 -1.6155 0.5712 102DOPC C311 4949 5.742 2.877 7.288 -0.0956 0.7094 0.8569 102DOPC H11X 4950 5.696 2.785 7.247 0.6239 0.4675 0.5888 102DOPC H11Y 4951 5.840 2.859 7.336 -0.8209 -0.3684 1.9761 102DOPC C312 4952 5.767 2.972 7.164 -0.0155 0.3103 -0.0339 102DOPC H12X 4953 5.800 3.074 7.191 1.5981 0.6934 -3.0727 102DOPC H12Y 4954 5.674 2.978 7.104 0.7785 2.9235 -1.1000 102DOPC C313 4955 5.877 2.919 7.070 -0.0792 -0.2870 -0.8638 102DOPC H13X 4956 5.970 2.916 7.130 0.9748 -1.4245 -2.4751 102DOPC H13Y 4957 5.853 2.816 7.035 1.8476 -1.1420 0.2395 102DOPC C314 4958 5.912 3.016 6.953 0.6191 -0.5054 0.7690 102DOPC H14X 4959 5.947 3.114 6.993 1.1937 0.8022 -2.5448 102DOPC H14Y 4960 5.996 2.977 6.891 0.2786 2.9738 -2.2494 102DOPC C315 4961 5.797 3.061 6.863 -0.1493 -0.2292 0.2210 102DOPC H15X 4962 5.717 3.113 6.919 -0.6074 1.6158 -1.9931 102DOPC H15Y 4963 5.746 2.971 6.821 0.6802 -0.6368 0.0583 102DOPC C316 4964 5.838 3.164 6.750 -0.0955 -0.3180 -0.3142 102DOPC H16X 4965 5.740 3.202 6.716 -0.5461 1.2859 2.4735 102DOPC H16Y 4966 5.893 3.250 6.793 -1.8571 1.1753 -0.9015 102DOPC C317 4967 5.909 3.107 6.638 -0.0196 -0.5375 0.7629 102DOPC H17X 4968 5.998 3.045 6.662 0.7815 0.3309 0.1519 102DOPC H17Y 4969 5.836 3.044 6.582 0.9615 -0.4582 -0.6773 102DOPC C318 4970 5.958 3.212 6.536 0.2889 0.3093 -0.2435 102DOPC H18X 4971 6.033 3.270 6.593 1.2789 -0.4198 -0.7722 102DOPC H18Y 4972 6.016 3.166 6.453 -0.2093 -2.3788 0.7889 102DOPC H18Z 4973 5.880 3.282 6.499 -1.5882 -1.9255 -0.7751 103DOPC N 4974 5.032 3.055 8.741 0.2820 1.0106 0.0913 103DOPC C12 4975 5.060 2.928 8.827 0.0680 -0.0529 0.7238 103DOPC H12A 4976 5.000 2.929 8.917 -0.2379 1.5952 0.5365 103DOPC H12B 4977 5.162 2.940 8.860 0.0337 -2.4919 1.9623 103DOPC C13 4978 5.119 3.072 8.626 0.0626 -0.4433 0.4476 103DOPC H13A 4979 5.107 2.992 8.554 -3.4197 0.0857 0.2921 103DOPC H13B 4980 5.079 3.150 8.564 -0.7107 -1.1965 -0.0336 103DOPC H13C 4981 5.223 3.097 8.643 -0.1765 -0.0113 1.3136 103DOPC C14 4982 5.037 3.177 8.829 0.3084 0.3411 0.2630 103DOPC H14A 4983 5.141 3.202 8.846 0.8157 0.8336 -2.8296 103DOPC H14B 4984 4.999 3.263 8.775 1.2243 0.4157 -0.2878 103DOPC H14C 4985 4.980 3.169 8.920 -1.3916 3.2245 -0.4181 103DOPC C15 4986 4.896 3.041 8.685 -0.9061 -0.1276 -0.4530 103DOPC H15A 4987 4.869 3.127 8.624 -1.1101 -0.2833 -0.5847 103DOPC H15B 4988 4.829 3.050 8.769 -2.2730 -1.1909 -1.3947 103DOPC H15C 4989 4.877 2.946 8.637 -1.8144 -0.0963 -0.1733 103DOPC C11 4990 5.060 2.788 8.758 0.7538 0.1307 -0.2153 103DOPC H11A 4991 5.140 2.792 8.680 -0.0131 2.1574 -0.9548 103DOPC H11B 4992 5.084 2.697 8.818 -1.8144 -0.3193 0.2299 103DOPC P 4993 4.918 2.645 8.590 0.5010 -0.1371 0.1112 103DOPC O13 4994 4.940 2.520 8.666 0.4801 0.0333 -0.2429 103DOPC O14 4995 5.001 2.681 8.476 0.4324 -0.1221 0.4729 103DOPC O12 4996 4.933 2.762 8.694 0.3699 0.3805 0.4932 103DOPC O11 4997 4.761 2.656 8.543 0.2540 0.3825 0.2541 103DOPC C1 4998 4.719 2.769 8.461 -0.5683 -0.3169 -0.5377 103DOPC HA 4999 4.798 2.846 8.449 1.4291 -2.0528 0.5728 103DOPC HB 5000 4.628 2.812 8.507 -1.1545 -1.0610 -0.9569 103DOPC C2 5001 4.695 2.712 8.322 0.0514 -0.1864 -1.0204 103DOPC HS 5002 4.616 2.634 8.330 1.4881 -1.5083 2.5437 103DOPC O21 5003 4.817 2.662 8.274 -0.5270 0.3046 0.1255 103DOPC C21 5004 4.818 2.545 8.208 -0.1816 -0.0673 1.1764 103DOPC O22 5005 4.724 2.474 8.198 0.2697 0.5078 -0.9919 103DOPC C22 5006 4.956 2.510 8.141 -0.2386 0.0922 -0.2138 103DOPC H2R 5007 4.985 2.406 8.166 0.4948 0.2463 -0.3955 103DOPC H2S 5008 5.040 2.573 8.177 0.3845 -1.7196 1.6568 103DOPC C3 5009 4.625 2.827 8.254 -0.8573 -0.6163 -0.3887 103DOPC HX 5010 4.701 2.909 8.256 -0.5590 -0.9013 0.1884 103DOPC HY 5011 4.542 2.867 8.316 -0.3407 -0.0430 -0.0540 103DOPC O31 5012 4.582 2.793 8.118 -0.6885 0.2955 -0.3903 103DOPC C31 5013 4.668 2.832 8.021 -0.0311 0.2544 -0.4569 103DOPC O32 5014 4.775 2.884 8.039 0.7598 0.2905 -0.7363 103DOPC C32 5015 4.597 2.828 7.889 -0.8705 0.3233 0.5185 103DOPC H2X 5016 4.535 2.736 7.893 -0.6886 0.2256 1.1669 103DOPC H2Y 5017 4.521 2.909 7.879 -1.1672 -0.1543 -1.5029 103DOPC C23 5018 4.945 2.540 7.986 0.3193 0.5637 -0.5250 103DOPC H3R 5019 5.050 2.544 7.951 -0.3513 -1.5499 -3.1449 103DOPC H3S 5020 4.908 2.644 7.969 1.1563 0.8530 -0.6158 103DOPC C24 5021 4.866 2.439 7.905 0.5785 0.0615 -0.5493 103DOPC H4R 5022 4.758 2.455 7.926 0.8364 0.4690 0.5131 103DOPC H4S 5023 4.906 2.336 7.914 2.3451 0.8142 0.7021 103DOPC C25 5024 4.867 2.473 7.749 0.1924 0.6425 -0.6668 103DOPC H5R 5025 4.971 2.460 7.712 -0.0778 2.0822 -2.0309 103DOPC H5S 5026 4.843 2.581 7.746 2.4260 1.1994 0.1570 103DOPC C26 5027 4.772 2.387 7.669 -0.0479 0.2178 0.1229 103DOPC H6R 5028 4.671 2.426 7.696 0.6552 1.2073 1.4524 103DOPC H6S 5029 4.784 2.280 7.694 1.7901 0.6254 1.1749 103DOPC C27 5030 4.771 2.419 7.517 0.5075 0.4230 -0.1442 103DOPC H7R 5031 4.757 2.529 7.508 -1.0076 0.5157 2.4367 103DOPC H7S 5032 4.678 2.376 7.476 0.5656 -1.5304 1.5730 103DOPC C28 5033 4.893 2.379 7.434 0.3208 0.3347 -0.4007 103DOPC H8R 5034 4.986 2.384 7.495 -0.8032 2.6627 1.2774 103DOPC H8S 5035 4.896 2.446 7.346 2.1491 0.8475 0.0216 103DOPC C29 5036 4.896 2.231 7.380 0.0069 -0.1343 0.7271 103DOPC H9R 5037 4.922 2.157 7.456 -2.4486 -1.0033 0.8080 103DOPC C210 5038 4.874 2.189 7.251 -0.1207 -0.3543 0.3810 103DOPC H10R 5039 4.870 2.080 7.236 -0.5455 -0.0101 -2.5637 103DOPC C211 5040 4.843 2.269 7.131 -0.0264 -0.3332 0.0423 103DOPC H11R 5041 4.814 2.373 7.155 -1.2998 -1.0508 1.8851 103DOPC H11S 5042 4.761 2.219 7.075 0.7302 0.0250 -1.4339 103DOPC C212 5043 4.964 2.284 7.032 -0.5909 -0.3615 -0.2960 103DOPC H12R 5044 5.051 2.335 7.079 -0.9860 -0.2938 0.3817 103DOPC H12S 5045 4.943 2.342 6.940 3.6356 0.4230 -0.9303 103DOPC C213 5046 5.021 2.150 6.984 -0.2608 -0.0044 -0.1722 103DOPC H13R 5047 4.950 2.093 6.920 0.0244 -0.1574 -0.3529 103DOPC H13S 5048 5.043 2.082 7.070 -0.3764 0.0967 -0.0621 103DOPC C214 5049 5.153 2.167 6.899 0.6037 -0.1180 0.3442 103DOPC H14R 5050 5.229 2.200 6.973 -0.4113 -0.6346 1.6463 103DOPC H14S 5051 5.132 2.240 6.818 -0.5502 -0.1075 0.6430 103DOPC C215 5052 5.198 2.036 6.834 0.2126 -0.8008 0.0594 103DOPC H15R 5053 5.121 1.985 6.771 0.7800 0.0924 -1.4216 103DOPC H15S 5054 5.234 1.960 6.906 -0.0883 -2.2662 -1.2661 103DOPC C216 5055 5.317 2.070 6.745 0.4135 0.2498 -0.1617 103DOPC H16R 5056 5.384 2.128 6.812 -1.3496 -1.2123 3.1236 103DOPC H16S 5057 5.294 2.132 6.656 -2.8218 0.2986 0.5941 103DOPC C217 5058 5.391 1.943 6.704 -0.2451 -0.1620 0.2169 103DOPC H17R 5059 5.340 1.895 6.618 2.4649 1.0691 -2.2467 103DOPC H17S 5060 5.388 1.869 6.787 2.1189 0.6828 1.1233 103DOPC C218 5061 5.527 1.971 6.645 0.4083 0.3508 -0.3598 103DOPC H18R 5062 5.504 2.030 6.554 -1.3175 0.4365 0.0989 103DOPC H18S 5063 5.578 1.875 6.621 -1.8227 -1.1696 0.6349 103DOPC H18T 5064 5.592 2.016 6.723 -0.5485 -2.8440 2.5316 103DOPC C33 5065 4.703 2.846 7.781 0.1636 0.4607 -0.1290 103DOPC H3X 5066 4.798 2.789 7.794 -0.3969 -0.2175 1.2350 103DOPC H3Y 5067 4.721 2.953 7.761 -1.6167 0.5704 -1.3569 103DOPC C34 5068 4.655 2.802 7.639 -0.2614 0.2694 0.3124 103DOPC H4X 5069 4.636 2.692 7.639 2.3263 -0.2385 -0.5930 103DOPC H4Y 5070 4.742 2.818 7.573 1.1766 -1.7460 1.6084 103DOPC C35 5071 4.529 2.881 7.596 0.3922 -0.3353 0.1972 103DOPC H5X 5072 4.536 2.986 7.630 -1.2786 0.4788 -1.7769 103DOPC H5Y 5073 4.440 2.840 7.647 -0.1031 -1.5440 -1.5361 103DOPC C36 5074 4.508 2.905 7.446 0.1723 -0.4108 0.1811 103DOPC H6X 5075 4.522 2.805 7.399 -0.1093 -0.3316 -0.0803 103DOPC H6Y 5076 4.404 2.939 7.424 1.1703 1.6077 -1.8384 103DOPC C37 5077 4.601 3.006 7.393 -0.6714 -0.2825 -0.5688 103DOPC H7X 5078 4.569 3.110 7.416 -1.2990 -0.1339 -2.0119 103DOPC H7Y 5079 4.699 2.991 7.442 -0.6623 0.4535 -0.3470 103DOPC C38 5080 4.618 3.006 7.243 0.2821 0.3504 -0.5706 103DOPC H8X 5081 4.667 2.908 7.226 0.1601 0.2981 -0.6149 103DOPC H8Y 5082 4.693 3.082 7.212 -1.7531 2.5308 -0.4304 103DOPC C39 5083 4.478 3.019 7.173 0.3432 0.2894 0.0538 103DOPC H9X 5084 4.402 2.941 7.184 2.3144 -1.8643 -0.9110 103DOPC C310 5085 4.453 3.127 7.095 0.8704 0.3348 -0.5002 103DOPC H10X 5086 4.353 3.137 7.049 0.8440 0.8549 -0.3452 103DOPC C311 5087 4.530 3.251 7.052 1.0086 0.7980 0.1444 103DOPC H11X 5088 4.635 3.243 7.088 1.3640 -1.3832 -1.1997 103DOPC H11Y 5089 4.478 3.337 7.098 -1.9150 -0.7645 -0.0016 103DOPC C312 5090 4.541 3.257 6.897 -0.2143 0.5092 -0.4477 103DOPC H12X 5091 4.445 3.275 6.842 -0.2628 0.8223 -0.2641 103DOPC H12Y 5092 4.566 3.157 6.856 -0.0997 -1.0102 3.0353 103DOPC C313 5093 4.642 3.361 6.840 0.2077 0.2736 -1.1723 103DOPC H13X 5094 4.666 3.353 6.732 -0.8944 -1.1884 -1.3527 103DOPC H13Y 5095 4.589 3.456 6.858 1.1822 0.5573 0.4448 103DOPC C314 5096 4.779 3.368 6.913 -0.3894 0.3154 -0.2103 103DOPC H14X 5097 4.845 3.437 6.857 -1.1789 1.2385 -0.0243 103DOPC H14Y 5098 4.764 3.404 7.017 1.6743 0.1815 0.1721 103DOPC C315 5099 4.850 3.231 6.937 -0.1201 0.2806 0.3295 103DOPC H15X 5100 4.781 3.161 6.989 0.2672 0.5829 1.2593 103DOPC H15Y 5101 4.940 3.241 7.001 -0.7329 -1.1581 1.4887 103DOPC C316 5102 4.880 3.147 6.804 0.3578 -0.2517 -0.4780 103DOPC H16X 5103 4.779 3.124 6.762 -0.0120 1.0095 -0.3239 103DOPC H16Y 5104 4.929 3.210 6.727 0.7709 -0.1906 -0.1650 103DOPC C317 5105 4.953 3.013 6.838 -0.1759 0.0151 -0.1292 103DOPC H17X 5106 5.044 3.048 6.890 1.7966 0.0766 -3.3174 103DOPC H17Y 5107 4.896 2.945 6.904 0.5348 -0.3079 0.1507 103DOPC C318 5108 4.999 2.931 6.717 -0.3985 -0.0162 0.4308 103DOPC H18X 5109 5.035 2.995 6.633 -1.6098 -0.2922 -0.3264 103DOPC H18Y 5110 5.070 2.855 6.754 0.7553 -0.5288 -2.5295 103DOPC H18Z 5111 4.910 2.872 6.685 0.0361 -1.2024 1.3565 104DOPC N 5112 7.458 6.795 9.089 0.5198 -0.6509 0.1037 104DOPC C12 5113 7.416 6.672 9.002 -0.3287 -0.2243 -0.3473 104DOPC H12A 5114 7.317 6.640 9.030 -1.1312 1.3197 -1.2913 104DOPC H12B 5115 7.481 6.589 9.024 -0.1071 0.4813 1.8504 104DOPC C13 5116 7.351 6.900 9.085 -0.0432 -0.3986 0.3194 104DOPC H13A 5117 7.268 6.867 9.146 -2.3969 -1.6424 -3.2279 104DOPC H13B 5118 7.399 6.987 9.127 1.0963 -0.8006 -0.1304 104DOPC H13C 5119 7.323 6.923 8.983 -0.1893 -2.7148 -0.2107 104DOPC C14 5120 7.587 6.850 9.055 0.1625 0.1441 0.1577 104DOPC H14A 5121 7.613 6.922 9.131 1.3292 1.0068 -1.0260 104DOPC H14B 5122 7.659 6.769 9.055 -0.8897 -0.8164 -0.5894 104DOPC H14C 5123 7.585 6.894 8.957 0.0604 -2.3610 -1.0337 104DOPC C15 5124 7.469 6.745 9.230 0.4668 0.0438 0.0390 104DOPC H15A 5125 7.368 6.721 9.262 0.6687 -1.2280 -0.2196 104DOPC H15B 5126 7.516 6.819 9.292 2.7267 -0.3016 -1.1452 104DOPC H15C 5127 7.531 6.657 9.238 0.2089 -0.3758 -1.8783 104DOPC C11 5128 7.407 6.682 8.846 -0.4341 -0.4122 -0.6965 104DOPC H11A 5129 7.357 6.598 8.792 -0.8237 -0.0900 -0.8489 104DOPC H11B 5130 7.360 6.779 8.816 1.7901 1.0508 0.2984 104DOPC P 5131 7.640 6.578 8.777 0.5373 0.3668 -0.4357 104DOPC O13 5132 7.628 6.481 8.891 0.6222 -0.4098 0.5269 104DOPC O14 5133 7.771 6.640 8.768 -0.7838 -0.5605 -0.4244 104DOPC O12 5134 7.539 6.693 8.799 -0.3554 0.3988 0.5846 104DOPC O11 5135 7.600 6.510 8.643 0.3428 0.4777 0.0038 104DOPC C1 5136 7.582 6.575 8.516 0.1099 0.4517 -0.1723 104DOPC HA 5137 7.658 6.549 8.439 -0.8541 0.8310 -1.2893 104DOPC HB 5138 7.578 6.685 8.521 -0.8260 0.4620 -0.9548 104DOPC C2 5139 7.458 6.523 8.440 0.2175 0.0915 -0.3198 104DOPC HS 5140 7.372 6.562 8.500 1.8234 0.7879 1.6537 104DOPC O21 5141 7.474 6.376 8.445 -1.0882 0.2511 0.2821 104DOPC C21 5142 7.360 6.323 8.413 0.0535 -0.4463 -0.0292 104DOPC O22 5143 7.256 6.383 8.415 0.1670 0.5227 0.7926 104DOPC C22 5144 7.374 6.172 8.403 0.2066 0.4462 0.1976 104DOPC H2R 5145 7.276 6.128 8.432 0.8076 -0.8704 0.3268 104DOPC H2S 5146 7.451 6.138 8.475 -0.8988 -1.7495 0.4363 104DOPC C3 5147 7.454 6.591 8.302 0.1257 0.2741 0.1249 104DOPC HX 5148 7.425 6.698 8.309 -2.9174 -0.4476 0.0712 104DOPC HY 5149 7.375 6.540 8.242 0.1426 0.0862 0.2637 104DOPC O31 5150 7.579 6.588 8.226 -0.0388 0.5424 -0.1882 104DOPC C31 5151 7.587 6.477 8.143 -0.2472 -0.4687 0.2851 104DOPC O32 5152 7.499 6.398 8.114 0.1944 -0.6562 -0.2269 104DOPC C32 5153 7.731 6.469 8.094 -0.4846 0.4066 0.2744 104DOPC H2X 5154 7.777 6.564 8.061 1.1554 -0.4038 0.1480 104DOPC H2Y 5155 7.794 6.442 8.182 -0.4005 0.8465 0.3474 104DOPC C23 5156 7.419 6.126 8.260 0.4986 -0.6658 -0.5039 104DOPC H3R 5157 7.522 6.163 8.239 0.7276 -0.2159 1.2428 104DOPC H3S 5158 7.340 6.171 8.196 -0.1437 1.9386 1.9501 104DOPC C24 5159 7.427 5.981 8.247 0.1050 0.9660 -0.3867 104DOPC H4R 5160 7.330 5.928 8.258 1.6564 -2.0047 0.0968 104DOPC H4S 5161 7.497 5.939 8.323 -1.1416 1.3569 1.0099 104DOPC C25 5162 7.477 5.929 8.107 0.0666 -1.0679 -0.8236 104DOPC H5R 5163 7.462 5.818 8.108 -0.3817 -1.0136 0.6132 104DOPC H5S 5164 7.587 5.948 8.105 -0.4832 2.6877 -1.2727 104DOPC C26 5165 7.401 5.991 7.990 0.0914 0.2246 0.3364 104DOPC H6R 5166 7.442 6.094 7.980 -0.6631 0.3959 -1.3058 104DOPC H6S 5167 7.291 5.997 8.004 0.1649 0.3846 0.8675 104DOPC C27 5168 7.423 5.916 7.855 0.0802 0.3296 -0.3610 104DOPC H7R 5169 7.403 5.812 7.889 -0.8862 0.6100 -0.0306 104DOPC H7S 5170 7.531 5.919 7.827 -0.2738 0.1986 -1.8381 104DOPC C28 5171 7.320 5.945 7.746 -0.1008 0.4615 -0.5487 104DOPC H8R 5172 7.218 5.941 7.789 0.3358 -1.0727 0.4230 104DOPC H8S 5173 7.336 5.857 7.679 -3.3064 -1.6629 1.2277 104DOPC C29 5174 7.337 6.076 7.669 0.5522 0.1569 0.1859 104DOPC H9R 5175 7.439 6.116 7.681 0.4869 0.6256 -0.7311 104DOPC C210 5176 7.235 6.141 7.598 0.1448 0.7343 0.0992 104DOPC H10R 5177 7.250 6.231 7.536 -2.3364 -0.4735 -2.4715 104DOPC C211 5178 7.102 6.068 7.571 0.0275 0.4098 0.6730 104DOPC H11R 5179 7.010 6.118 7.609 -2.2180 -1.1525 -2.2155 104DOPC H11S 5180 7.090 5.966 7.615 0.8970 0.6079 1.3999 104DOPC C212 5181 7.058 6.061 7.416 -0.1661 -0.0598 -0.4659 104DOPC H12R 5182 6.956 6.019 7.403 -1.2713 2.0657 0.7744 104DOPC H12S 5183 7.149 6.022 7.366 1.6477 2.7314 0.4252 104DOPC C213 5184 7.041 6.199 7.354 0.2790 0.7772 0.0207 104DOPC H13R 5185 7.137 6.252 7.368 0.8643 -0.3578 0.4057 104DOPC H13S 5186 6.964 6.253 7.414 -2.5541 -1.8932 -0.9742 104DOPC C214 5187 7.004 6.198 7.204 -0.1882 -0.0638 0.2796 104DOPC H14R 5188 7.096 6.171 7.147 0.1119 1.9349 -0.2490 104DOPC H14S 5189 6.983 6.303 7.175 -2.4100 -0.7797 -0.9134 104DOPC C215 5190 6.877 6.121 7.165 -0.7042 0.0259 -0.5941 104DOPC H15R 5191 6.795 6.164 7.227 -0.9090 -1.3388 0.1293 104DOPC H15S 5192 6.896 6.014 7.191 -1.4291 -0.0708 -0.4217 104DOPC C216 5193 6.845 6.139 7.023 -0.4662 0.0117 -0.9290 104DOPC H16R 5194 6.938 6.131 6.964 -0.5912 -2.1114 -0.9229 104DOPC H16S 5195 6.799 6.237 6.997 -0.0696 0.3898 -0.2435 104DOPC C217 5196 6.764 6.023 6.971 -0.3032 -0.6786 -0.6543 104DOPC H17R 5197 6.664 6.022 7.019 -0.2115 -1.1354 -0.4700 104DOPC H17S 5198 6.818 5.930 6.998 0.0937 0.3337 2.4205 104DOPC C218 5199 6.737 6.026 6.813 0.1398 -0.3744 0.2206 104DOPC H18R 5200 6.669 5.943 6.785 -0.6796 -0.0773 1.2455 104DOPC H18S 5201 6.828 6.009 6.752 -0.2553 0.0089 -0.4749 104DOPC H18T 5202 6.704 6.127 6.780 2.1600 0.0873 -0.4974 104DOPC C33 5203 7.758 6.357 7.988 -0.5999 -0.7094 -0.0799 104DOPC H3X 5204 7.691 6.269 8.000 1.7133 -2.5275 0.2884 104DOPC H3Y 5205 7.854 6.318 8.026 -0.8495 -1.6378 -0.3844 104DOPC C34 5206 7.767 6.413 7.844 0.3829 0.6900 0.2534 104DOPC H4X 5207 7.818 6.512 7.844 -0.5230 1.1786 1.0230 104DOPC H4Y 5208 7.665 6.441 7.809 -0.6999 -0.7758 2.0728 104DOPC C35 5209 7.830 6.316 7.742 -0.1379 0.4522 -0.0680 104DOPC H5X 5210 7.924 6.274 7.784 -0.2306 1.2534 0.9702 104DOPC H5Y 5211 7.847 6.382 7.655 -0.4976 1.9330 0.9360 104DOPC C36 5212 7.732 6.203 7.695 -0.2347 0.2430 0.3261 104DOPC H6X 5213 7.695 6.154 7.788 0.0110 0.5985 0.6128 104DOPC H6Y 5214 7.639 6.238 7.645 0.1457 0.5843 -0.1411 104DOPC C37 5215 7.797 6.103 7.595 0.2309 -0.0598 -0.1732 104DOPC H7X 5216 7.829 6.156 7.503 2.3491 -0.1140 0.4602 104DOPC H7Y 5217 7.894 6.080 7.644 0.5077 2.1957 0.4630 104DOPC C38 5218 7.707 5.976 7.570 1.0776 -0.4229 0.0613 104DOPC H8X 5219 7.605 6.016 7.552 -0.9006 -4.6821 0.6239 104DOPC H8Y 5220 7.705 5.918 7.664 -0.1013 -0.2883 0.1339 104DOPC C39 5221 7.758 5.892 7.465 0.2314 -0.0478 0.1157 104DOPC H9X 5222 7.860 5.851 7.472 -0.8351 -2.5412 3.1603 104DOPC C310 5223 7.684 5.862 7.351 -0.5902 0.1803 0.3427 104DOPC H10X 5224 7.732 5.801 7.273 -1.8659 0.7804 -0.9612 104DOPC C311 5225 7.544 5.909 7.326 -0.3534 -0.4552 -0.1983 104DOPC H11X 5226 7.533 6.017 7.304 2.4318 -0.3338 -1.4539 104DOPC H11Y 5227 7.486 5.885 7.417 -1.7827 0.8279 -0.7347 104DOPC C312 5228 7.482 5.827 7.217 1.1176 0.5389 0.0539 104DOPC H12X 5229 7.378 5.865 7.219 0.4326 -1.0977 3.8768 104DOPC H12Y 5230 7.474 5.719 7.243 0.6943 0.3016 -0.9699 104DOPC C313 5231 7.531 5.854 7.077 -0.0772 0.7750 0.3561 104DOPC H13X 5232 7.493 5.944 7.024 -0.5697 0.9409 0.9817 104DOPC H13Y 5233 7.642 5.865 7.079 0.3976 -2.8604 0.9505 104DOPC C314 5234 7.502 5.733 6.979 0.5278 -0.1809 -0.4381 104DOPC H14X 5235 7.538 5.639 7.027 -0.0578 0.3290 1.0512 104DOPC H14Y 5236 7.394 5.714 6.962 0.2830 0.2704 0.5821 104DOPC C315 5237 7.568 5.773 6.847 0.0963 0.1588 -0.2882 104DOPC H15X 5238 7.677 5.778 6.867 0.1129 -0.6938 -0.1374 104DOPC H15Y 5239 7.520 5.868 6.816 -0.9607 0.0980 1.0648 104DOPC C316 5240 7.541 5.681 6.726 -0.7968 -0.3480 -0.0923 104DOPC H16X 5241 7.603 5.726 6.645 -1.7578 1.8397 0.3067 104DOPC H16Y 5242 7.568 5.580 6.762 -0.8200 0.7909 3.5516 104DOPC C317 5243 7.409 5.685 6.657 -0.2293 0.1101 -0.0016 104DOPC H17X 5244 7.355 5.780 6.674 -0.3365 0.3430 -1.5633 104DOPC H17Y 5245 7.429 5.679 6.548 -0.3991 -1.4314 0.0305 104DOPC C318 5246 7.323 5.570 6.682 -0.2772 -0.3044 -0.0213 104DOPC H18X 5247 7.286 5.576 6.787 -2.1152 -2.0868 -0.5016 104DOPC H18Y 5248 7.227 5.571 6.625 -1.4876 0.0512 1.9258 104DOPC H18Z 5249 7.375 5.473 6.669 1.8935 0.8928 -0.8732 105DOPC N 5250 3.159 5.172 9.311 0.6633 -0.3883 -0.2307 105DOPC C12 5251 3.083 5.105 9.196 0.4065 -0.6805 -0.4881 105DOPC H12A 5252 2.983 5.144 9.188 0.7985 0.5142 0.1991 105DOPC H12B 5253 3.070 5.000 9.217 2.5531 -0.5677 1.9421 105DOPC C13 5254 3.285 5.103 9.344 0.4216 0.0578 0.0840 105DOPC H13A 5255 3.341 5.089 9.253 -0.7776 -2.2465 -0.3895 105DOPC H13B 5256 3.340 5.165 9.413 -0.0295 -0.9483 1.3816 105DOPC H13C 5257 3.270 5.014 9.404 1.6996 1.7671 3.1485 105DOPC C14 5258 3.076 5.170 9.431 1.2161 0.8667 -0.2138 105DOPC H14A 5259 3.065 5.075 9.481 0.9429 1.4001 0.7841 105DOPC H14B 5260 3.115 5.237 9.506 -0.4665 0.5555 1.0154 105DOPC H14C 5261 2.973 5.194 9.407 0.2109 -3.1671 -0.7624 105DOPC C15 5262 3.199 5.307 9.275 0.0594 0.6856 0.1098 105DOPC H15A 5263 3.250 5.342 9.364 -1.0271 -1.0224 1.4686 105DOPC H15B 5264 3.114 5.368 9.250 -0.8145 -0.4105 0.3265 105DOPC H15C 5265 3.260 5.309 9.186 -1.3557 0.3999 -0.8908 105DOPC C11 5266 3.141 5.118 9.053 -0.1277 0.6929 0.4815 105DOPC H11A 5267 3.076 5.070 8.976 -0.0544 0.0975 0.7869 105DOPC H11B 5268 3.163 5.224 9.026 -0.1373 0.5278 -0.1861 105DOPC P 5269 3.275 4.901 9.015 0.1953 -0.1804 -0.1194 105DOPC O13 5270 3.152 4.830 9.033 0.2334 -0.3973 0.0674 105DOPC O14 5271 3.391 4.835 9.078 -0.1996 0.4991 0.0650 105DOPC O12 5272 3.269 5.052 9.052 0.2690 0.5564 0.1024 105DOPC O11 5273 3.319 4.897 8.870 0.0671 -0.4800 0.1002 105DOPC C1 5274 3.226 4.865 8.764 0.8263 -0.5330 -0.3447 105DOPC HA 5275 3.257 4.909 8.668 -0.4905 -0.6559 -0.8406 105DOPC HB 5276 3.120 4.894 8.779 0.6051 -1.6769 0.5146 105DOPC C2 5277 3.233 4.711 8.739 -0.3494 -1.0145 -0.0373 105DOPC HS 5278 3.261 4.651 8.828 -1.6314 -0.9371 0.4467 105DOPC O21 5279 3.332 4.686 8.639 0.0993 -0.2244 0.5772 105DOPC C21 5280 3.367 4.561 8.622 -0.3612 0.5490 0.9215 105DOPC O22 5281 3.353 4.463 8.698 0.7912 -0.2416 -0.7766 105DOPC C22 5282 3.460 4.563 8.503 0.8707 0.0244 0.6584 105DOPC H2R 5283 3.503 4.461 8.495 0.9630 0.0182 1.1843 105DOPC H2S 5284 3.544 4.636 8.506 1.7109 -0.8760 -0.0978 105DOPC C3 5285 3.097 4.652 8.699 0.1302 0.4833 0.2086 105DOPC HX 5286 3.043 4.672 8.794 0.7241 1.4244 0.3598 105DOPC HY 5287 3.109 4.542 8.684 -0.4735 -0.0216 2.8849 105DOPC O31 5288 3.045 4.721 8.583 -0.9729 -0.0986 -0.2585 105DOPC C31 5289 2.928 4.675 8.541 -0.0394 -0.1012 -0.3056 105DOPC O32 5290 2.858 4.595 8.594 0.4240 -0.2362 -0.2041 105DOPC C32 5291 2.886 4.756 8.424 -0.3450 0.4654 0.0164 105DOPC H2X 5292 2.829 4.845 8.459 -2.0941 -0.6632 0.1416 105DOPC H2Y 5293 2.978 4.797 8.377 0.4633 -0.9824 0.2726 105DOPC C23 5294 3.381 4.572 8.364 0.0633 -0.3462 -0.0989 105DOPC H3R 5295 3.457 4.594 8.287 -2.1059 -3.7453 -3.6306 105DOPC H3S 5296 3.307 4.653 8.377 0.0941 -0.1952 -0.8396 105DOPC C24 5297 3.298 4.444 8.330 0.2187 -0.0733 0.0790 105DOPC H4R 5298 3.229 4.422 8.414 0.4113 -1.8760 -0.1933 105DOPC H4S 5299 3.362 4.355 8.308 -0.8883 -0.5915 -1.1910 105DOPC C25 5300 3.204 4.468 8.212 0.1999 0.3614 0.1241 105DOPC H5R 5301 3.176 4.574 8.200 -0.9872 0.1240 0.6064 105DOPC H5S 5302 3.111 4.410 8.229 -0.5660 1.5542 0.0778 105DOPC C26 5303 3.267 4.412 8.083 0.7246 -0.3167 -0.2098 105DOPC H6R 5304 3.279 4.301 8.082 1.9494 -0.2058 0.1203 105DOPC H6S 5305 3.371 4.449 8.071 0.6676 -0.3098 -0.7080 105DOPC C27 5306 3.189 4.464 7.961 -0.1069 -0.1225 -0.0564 105DOPC H7R 5307 3.183 4.574 7.976 2.1316 -0.0021 0.2969 105DOPC H7S 5308 3.084 4.428 7.956 -0.7069 0.7768 3.3013 105DOPC C28 5309 3.262 4.431 7.832 0.4547 -0.3297 0.3544 105DOPC H8R 5310 3.250 4.321 7.834 3.0340 -0.7235 -1.1093 105DOPC H8S 5311 3.367 4.466 7.840 0.3137 -0.1461 1.5371 105DOPC C29 5312 3.203 4.492 7.703 -0.4177 0.4158 -0.0533 105DOPC H9R 5313 3.199 4.602 7.696 0.0287 0.5592 1.6862 105DOPC C210 5314 3.163 4.420 7.588 -0.7633 -0.4657 -0.9345 105DOPC H10R 5315 3.097 4.481 7.524 0.4313 -0.5137 -2.2662 105DOPC C211 5316 3.144 4.271 7.571 0.4026 -0.3891 0.2145 105DOPC H11R 5317 3.039 4.260 7.535 -0.7321 1.6533 2.5897 105DOPC H11S 5318 3.137 4.211 7.665 0.2059 0.3681 0.6901 105DOPC C212 5319 3.241 4.207 7.473 -0.4443 0.2709 -0.4124 105DOPC H12R 5320 3.252 4.100 7.501 0.3887 0.0270 -1.6137 105DOPC H12S 5321 3.339 4.259 7.482 0.5303 -1.6485 0.5479 105DOPC C213 5322 3.208 4.219 7.323 0.8609 0.2082 -0.4220 105DOPC H13R 5323 3.176 4.323 7.297 -1.7432 -1.0823 -2.8907 105DOPC H13S 5324 3.114 4.168 7.294 -0.2121 1.7207 0.2781 105DOPC C214 5325 3.315 4.173 7.222 0.4010 0.1076 -0.4554 105DOPC H14R 5326 3.329 4.063 7.225 0.5997 0.1509 0.4827 105DOPC H14S 5327 3.407 4.222 7.260 -0.5984 0.6407 1.3853 105DOPC C215 5328 3.277 4.218 7.080 0.2452 0.2688 -0.0157 105DOPC H15R 5329 3.251 4.326 7.074 0.0396 0.2594 0.6346 105DOPC H15S 5330 3.192 4.155 7.047 0.9803 0.6333 -2.8531 105DOPC C216 5331 3.400 4.208 6.984 -0.0432 0.0244 -0.2999 105DOPC H16R 5332 3.428 4.101 6.984 -1.1639 -0.2890 0.9441 105DOPC H16S 5333 3.484 4.274 7.018 -0.1516 -0.2916 0.5967 105DOPC C217 5334 3.368 4.239 6.835 -0.1700 0.0124 0.0249 105DOPC H17R 5335 3.463 4.253 6.778 0.4298 -0.6298 0.8441 105DOPC H17S 5336 3.319 4.338 6.838 0.4404 0.2881 1.7375 105DOPC C218 5337 3.288 4.129 6.774 0.0906 -0.1727 -0.7494 105DOPC H18R 5338 3.278 4.143 6.664 1.6666 0.6469 -0.8207 105DOPC H18S 5339 3.187 4.121 6.820 0.2362 1.0898 -0.1643 105DOPC H18T 5340 3.342 4.033 6.782 -2.4425 -1.6180 0.2385 105DOPC C33 5341 2.792 4.687 8.321 -0.1654 0.8719 -0.1800 105DOPC H3X 5342 2.739 4.761 8.258 -1.7481 -0.6890 -0.7541 105DOPC H3Y 5343 2.716 4.624 8.373 1.1874 -0.5131 0.1912 105DOPC C34 5344 2.876 4.592 8.230 -0.3016 0.2843 -0.4875 105DOPC H4X 5345 2.886 4.497 8.286 1.0469 2.0487 2.5586 105DOPC H4Y 5346 2.980 4.631 8.223 -0.3432 0.4216 -0.3471 105DOPC C35 5347 2.830 4.556 8.090 -0.0280 -0.0730 0.3242 105DOPC H5X 5348 2.726 4.528 8.117 -0.0777 1.5085 1.9193 105DOPC H5Y 5349 2.889 4.471 8.050 0.5758 0.9902 -1.1603 105DOPC C36 5350 2.832 4.661 7.980 -0.4076 0.1857 -0.0460 105DOPC H6X 5351 2.749 4.734 7.990 -0.3937 0.4707 -1.7486 105DOPC H6Y 5352 2.915 4.727 8.014 -0.2661 0.1811 -0.3744 105DOPC C37 5353 2.849 4.617 7.839 -0.7546 0.2860 0.0932 105DOPC H7X 5354 2.949 4.587 7.800 -1.0378 -1.5349 0.6760 105DOPC H7Y 5355 2.785 4.531 7.809 -1.5926 0.9640 -0.0694 105DOPC C38 5356 2.806 4.732 7.735 -0.5165 0.5015 -0.4731 105DOPC H8X 5357 2.701 4.757 7.762 -0.0261 0.7745 1.3541 105DOPC H8Y 5358 2.793 4.680 7.638 1.6112 -2.4790 0.6919 105DOPC C39 5359 2.893 4.853 7.730 -0.0512 0.4815 -0.0725 105DOPC H9X 5360 2.930 4.879 7.830 -1.9697 2.7499 0.1361 105DOPC C310 5361 2.955 4.912 7.627 -0.2679 0.4214 -0.0896 105DOPC H10X 5362 3.003 5.006 7.658 2.9178 -1.1646 0.1682 105DOPC C311 5363 2.944 4.871 7.478 -0.0152 0.4075 -0.1476 105DOPC H11X 5364 2.862 4.923 7.424 -1.0328 -0.0189 0.9666 105DOPC H11Y 5365 2.928 4.762 7.471 1.6963 0.1766 -1.0623 105DOPC C312 5366 3.073 4.920 7.405 -0.4838 -0.3106 1.1885 105DOPC H12X 5367 3.156 4.852 7.431 -0.9758 -2.2343 -1.6911 105DOPC H12Y 5368 3.097 5.025 7.430 -0.3584 0.2117 -0.9163 105DOPC C313 5369 3.048 4.912 7.255 -0.2695 -0.3578 0.0906 105DOPC H13X 5370 2.990 4.996 7.212 0.6856 0.4027 0.2653 105DOPC H13Y 5371 3.147 4.928 7.207 -1.3868 2.9353 -1.3948 105DOPC C314 5372 3.000 4.778 7.202 -0.2090 -0.8098 -0.1835 105DOPC H14X 5373 3.066 4.703 7.251 0.3508 -1.1531 -1.4124 105DOPC H14Y 5374 2.896 4.764 7.239 -0.2842 1.8024 0.8342 105DOPC C315 5375 3.001 4.777 7.048 -0.6784 -0.2656 0.5416 105DOPC H15X 5376 3.104 4.761 7.009 -1.1519 0.2182 -0.9477 105DOPC H15Y 5377 2.958 4.864 6.995 1.9284 -0.2249 -1.7018 105DOPC C316 5378 2.932 4.657 6.985 0.1825 -0.5847 0.1386 105DOPC H16X 5379 2.913 4.568 7.049 -0.2759 -0.7988 -0.2841 105DOPC H16Y 5380 2.833 4.693 6.950 -1.0951 -0.3916 3.5659 105DOPC C317 5381 2.994 4.599 6.862 0.0720 -0.6082 0.1386 105DOPC H17X 5382 2.913 4.554 6.802 1.4245 0.1303 -2.4027 105DOPC H17Y 5383 3.033 4.688 6.808 -0.5548 -0.6645 -0.4149 105DOPC C318 5384 3.098 4.493 6.885 0.2302 -0.4857 -0.2045 105DOPC H18X 5385 3.058 4.394 6.914 0.4409 -1.2870 -2.4625 105DOPC H18Y 5386 3.147 4.473 6.787 0.0915 -0.4265 -0.2874 105DOPC H18Z 5387 3.184 4.524 6.948 1.8473 -1.6562 -1.7361 106DOPC N 5388 7.559 3.433 8.857 0.2925 -0.3871 -0.2161 106DOPC C12 5389 7.416 3.439 8.813 0.2260 0.6901 0.0067 106DOPC H12A 5390 7.419 3.530 8.754 1.5895 0.7471 0.1267 106DOPC H12B 5391 7.345 3.465 8.890 -0.1786 2.7972 -0.9920 106DOPC C13 5392 7.583 3.310 8.925 0.7502 1.0131 0.3032 106DOPC H13A 5393 7.685 3.293 8.958 0.7327 0.5136 0.1073 106DOPC H13B 5394 7.510 3.310 9.005 0.3618 2.6582 -0.0224 106DOPC H13C 5395 7.563 3.220 8.869 0.4693 2.1527 -1.5166 106DOPC C14 5396 7.582 3.547 8.955 0.0934 -0.0705 -0.7042 106DOPC H14A 5397 7.512 3.537 9.037 0.1983 -0.5865 -0.6742 106DOPC H14B 5398 7.677 3.534 9.004 -0.7226 -1.9380 0.4859 106DOPC H14C 5399 7.576 3.646 8.911 -2.3655 -0.1558 -0.6751 106DOPC C15 5400 7.654 3.446 8.739 1.2042 -0.1112 0.3323 106DOPC H15A 5401 7.760 3.459 8.756 1.0485 0.3971 0.9567 106DOPC H15B 5402 7.615 3.526 8.678 2.3505 -1.1888 -1.9572 106DOPC H15C 5403 7.654 3.349 8.691 -0.8954 -1.0666 2.0809 106DOPC C11 5404 7.359 3.322 8.727 0.1760 -0.1183 -0.2693 106DOPC H11A 5405 7.368 3.220 8.771 -1.6482 -0.6669 -1.0839 106DOPC H11B 5406 7.251 3.332 8.706 -0.1143 0.6643 1.4380 106DOPC P 5407 7.400 3.430 8.493 -0.0403 -0.3932 0.1360 106DOPC O13 5408 7.527 3.423 8.409 -0.3476 -0.4819 0.5205 106DOPC O14 5409 7.353 3.558 8.559 -0.6490 -0.2040 -0.1677 106DOPC O12 5410 7.427 3.323 8.600 -0.5553 -0.1466 -0.1378 106DOPC O11 5411 7.279 3.377 8.403 0.0884 0.3131 -0.1017 106DOPC C1 5412 7.226 3.246 8.423 -0.3638 -0.1260 -0.1461 106DOPC HA 5413 7.190 3.228 8.526 1.1574 -3.0996 -0.0184 106DOPC HB 5414 7.309 3.172 8.416 1.5728 1.7707 1.4365 106DOPC C2 5415 7.115 3.203 8.316 0.4933 0.0623 -0.2411 106DOPC HS 5416 7.056 3.118 8.356 0.5011 0.1811 0.0273 106DOPC O21 5417 7.187 3.175 8.198 0.4234 0.2246 0.1339 106DOPC C21 5418 7.129 3.080 8.124 0.9113 0.0778 0.3877 106DOPC O22 5419 7.039 3.003 8.157 -0.1069 -0.1766 0.2009 106DOPC C22 5420 7.204 3.069 7.993 -0.2836 0.5485 -0.3501 106DOPC H2R 5421 7.287 3.000 8.018 0.5168 1.7516 0.4223 106DOPC H2S 5422 7.254 3.163 7.962 0.9735 -0.1655 -0.5601 106DOPC C3 5423 7.015 3.309 8.290 0.8993 0.4631 0.3071 106DOPC HX 5424 7.066 3.407 8.284 1.1370 0.3230 0.0006 106DOPC HY 5425 6.950 3.301 8.380 1.6501 2.3021 1.0509 106DOPC O31 5426 6.934 3.286 8.166 0.4135 -0.0862 -0.3580 106DOPC C31 5427 6.833 3.378 8.144 -0.0859 -0.3936 -0.5056 106DOPC O32 5428 6.794 3.454 8.228 0.4236 0.0798 -0.6710 106DOPC C32 5429 6.768 3.354 8.014 0.5392 0.8098 0.6889 106DOPC H2X 5430 6.841 3.340 7.932 -0.4487 1.2224 -0.2824 106DOPC H2Y 5431 6.718 3.256 8.022 -1.2018 1.5169 -0.9116 106DOPC C23 5432 7.125 3.007 7.873 0.1640 -0.0902 -0.0582 106DOPC H3R 5433 7.051 3.086 7.848 1.4594 2.5307 3.5514 106DOPC H3S 5434 7.083 2.912 7.914 -2.1708 1.8452 2.3754 106DOPC C24 5435 7.220 2.970 7.756 0.3246 -0.1492 0.0761 106DOPC H4R 5436 7.249 2.865 7.779 -1.8655 -1.0463 -0.9443 106DOPC H4S 5437 7.304 3.042 7.749 0.9627 -0.8808 0.0809 106DOPC C25 5438 7.135 2.975 7.628 -0.4440 -0.2795 0.2937 106DOPC H5R 5439 7.116 3.083 7.612 1.5321 -0.0433 -0.9302 106DOPC H5S 5440 7.043 2.914 7.635 -2.6844 2.4581 -2.5950 106DOPC C26 5441 7.227 2.926 7.516 0.4219 0.4683 -0.8979 106DOPC H6R 5442 7.271 2.829 7.548 0.7570 0.6647 -0.7535 106DOPC H6S 5443 7.313 2.993 7.494 0.6819 0.5799 0.3912 106DOPC C27 5444 7.150 2.912 7.389 -0.0309 -0.1971 0.3919 106DOPC H7R 5445 7.049 2.883 7.425 0.2671 -0.3505 1.1297 106DOPC H7S 5446 7.193 2.824 7.337 1.2314 0.1432 0.8346 106DOPC C28 5447 7.140 3.037 7.291 0.3208 -0.0968 0.7741 106DOPC H8R 5448 7.240 3.045 7.243 0.0983 -1.6055 -0.0172 106DOPC H8S 5449 7.119 3.128 7.351 -1.3270 -0.0047 0.1273 106DOPC C29 5450 7.034 3.021 7.179 -0.5973 0.1151 -0.8138 106DOPC H9R 5451 6.966 2.938 7.201 -0.8785 -0.1100 -2.4066 106DOPC C210 5452 7.034 3.090 7.065 -0.0398 -0.0542 -0.2715 106DOPC H10R 5453 6.960 3.066 6.987 1.7813 0.6088 -2.2945 106DOPC C211 5454 7.120 3.207 7.020 0.1381 0.0974 -0.1138 106DOPC H11R 5455 7.196 3.168 6.949 1.2519 1.2182 0.4194 106DOPC H11S 5456 7.183 3.243 7.104 -0.3654 -1.0626 0.7839 106DOPC C212 5457 7.046 3.318 6.952 -0.5329 0.0802 0.3411 106DOPC H12R 5458 6.955 3.341 7.011 0.1310 -0.6890 1.7168 106DOPC H12S 5459 7.016 3.281 6.851 0.9273 1.0583 -0.4946 106DOPC C213 5460 7.134 3.447 6.928 -0.0910 -0.2059 0.2113 106DOPC H13R 5461 7.194 3.445 6.835 0.3279 -0.0279 0.4742 106DOPC H13S 5462 7.202 3.448 7.015 2.4062 -1.6798 -1.6095 106DOPC C214 5463 7.036 3.576 6.920 -0.4332 0.0807 -0.7567 106DOPC H14R 5464 7.017 3.614 7.023 -0.1319 0.6574 -0.9140 106DOPC H14S 5465 6.944 3.528 6.880 -0.1295 -1.0470 -0.1325 106DOPC C215 5466 7.092 3.684 6.833 -0.5159 -0.1791 0.7170 106DOPC H15R 5467 7.101 3.640 6.731 -1.0501 0.8673 0.2042 106DOPC H15S 5468 7.181 3.735 6.876 -1.0468 0.0514 1.5617 106DOPC C216 5469 6.994 3.804 6.819 0.2372 0.5674 -0.3528 106DOPC H16R 5470 6.889 3.772 6.803 0.5552 -0.5284 -0.3352 106DOPC H16S 5471 7.022 3.867 6.732 0.2845 -0.0063 -0.7573 106DOPC C217 5472 6.994 3.901 6.935 0.0310 -0.2518 -0.0546 106DOPC H17R 5473 6.974 4.005 6.902 -0.7601 0.2247 1.7873 106DOPC H17S 5474 7.101 3.899 6.965 0.0847 -0.4495 -0.2641 106DOPC C218 5475 6.918 3.857 7.062 0.0416 -0.6497 0.2892 106DOPC H18R 5476 6.988 3.814 7.137 -1.1820 -0.4403 1.5964 106DOPC H18S 5477 6.835 3.794 7.024 -0.7880 -0.0252 1.0410 106DOPC H18T 5478 6.872 3.944 7.113 -2.5447 0.1169 -2.9915 106DOPC C33 5479 6.674 3.469 7.964 0.4426 -0.2114 -0.0105 106DOPC H3X 5480 6.731 3.564 7.955 -0.5281 0.2942 -1.0254 106DOPC H3Y 5481 6.585 3.489 8.028 1.8505 0.2004 1.9170 106DOPC C34 5482 6.623 3.439 7.819 -0.5287 -1.0855 0.1631 106DOPC H4X 5483 6.547 3.519 7.802 -0.4549 0.1335 4.3632 106DOPC H4Y 5484 6.573 3.340 7.824 -3.0149 0.1195 3.6784 106DOPC C35 5485 6.726 3.438 7.711 0.5777 -0.3145 0.4299 106DOPC H5X 5486 6.796 3.353 7.724 -0.8757 -2.1174 -2.4429 106DOPC H5Y 5487 6.784 3.533 7.706 -0.0312 0.0944 0.9020 106DOPC C36 5488 6.657 3.433 7.565 0.8325 -0.3422 -0.8744 106DOPC H6X 5489 6.578 3.355 7.580 -0.1467 0.6961 -0.4678 106DOPC H6Y 5490 6.606 3.531 7.558 1.0333 -0.2340 -0.8051 106DOPC C37 5491 6.736 3.413 7.437 -0.0978 -0.3409 -0.1945 106DOPC H7X 5492 6.775 3.310 7.451 0.6084 0.0817 1.1471 106DOPC H7Y 5493 6.674 3.414 7.345 1.5482 -1.3725 -1.3503 106DOPC C38 5494 6.853 3.514 7.409 -0.3197 0.4571 -0.5631 106DOPC H8X 5495 6.912 3.516 7.502 -1.2449 -1.6461 0.1332 106DOPC H8Y 5496 6.806 3.614 7.394 2.0694 1.7640 0.1832 106DOPC C39 5497 6.938 3.471 7.289 -0.0784 0.2886 -0.7067 106DOPC H9X 5498 6.900 3.464 7.186 -1.0141 -2.0724 -0.2443 106DOPC C310 5499 7.070 3.462 7.289 -0.4589 -0.0292 -0.4211 106DOPC H10X 5500 7.113 3.413 7.200 0.1569 2.4508 -1.5725 106DOPC C311 5501 7.179 3.495 7.393 0.1178 -0.0464 0.0575 106DOPC H11X 5502 7.141 3.566 7.470 1.6469 -0.6923 1.4941 106DOPC H11Y 5503 7.265 3.550 7.349 0.6499 -0.5351 0.4714 106DOPC C312 5504 7.233 3.375 7.465 -0.0275 -0.4043 -0.4178 106DOPC H12X 5505 7.288 3.311 7.394 1.2312 -1.1401 1.1543 106DOPC H12Y 5506 7.154 3.305 7.502 0.6978 -1.5437 -0.9668 106DOPC C313 5507 7.319 3.414 7.585 0.2047 0.0634 0.4549 106DOPC H13X 5508 7.409 3.455 7.533 -0.4524 -1.8341 -2.4173 106DOPC H13Y 5509 7.279 3.498 7.645 -0.0470 2.7802 -3.1330 106DOPC C314 5510 7.362 3.292 7.665 -0.6310 -0.0906 -0.8514 106DOPC H14X 5511 7.293 3.270 7.750 1.3255 0.2116 0.9145 106DOPC H14Y 5512 7.357 3.203 7.599 -3.1814 -2.3104 2.0498 106DOPC C315 5513 7.500 3.311 7.731 0.5990 0.0276 0.7784 106DOPC H15X 5514 7.482 3.390 7.807 -0.8231 0.8304 -0.3320 106DOPC H15Y 5515 7.569 3.355 7.657 0.2326 -0.7153 -0.0178 106DOPC C316 5516 7.553 3.183 7.788 0.2513 0.5753 0.1431 106DOPC H16X 5517 7.475 3.143 7.855 -0.2020 0.3245 -0.5288 106DOPC H16Y 5518 7.587 3.127 7.698 0.0487 3.0923 -1.6137 106DOPC C317 5519 7.675 3.205 7.876 -0.0903 -0.2396 0.5657 106DOPC H17X 5520 7.761 3.252 7.823 -0.3183 0.8365 1.1136 106DOPC H17Y 5521 7.644 3.283 7.949 2.7660 2.3961 -0.7892 106DOPC C318 5522 7.727 3.083 7.951 -0.7527 0.7379 -0.7520 106DOPC H18X 5523 7.772 3.116 8.047 -0.8403 1.6227 -1.0151 106DOPC H18Y 5524 7.642 3.012 7.962 0.3766 -0.4279 1.1748 106DOPC H18Z 5525 7.812 3.037 7.896 0.6600 1.9670 0.3197 107DOPC N 5526 7.912 3.953 8.744 -0.0928 -0.2498 0.5849 107DOPC C12 5527 7.912 3.958 8.587 -0.5715 0.9938 -0.5695 107DOPC H12A 5528 8.006 3.916 8.555 0.4741 3.5355 -1.0753 107DOPC H12B 5529 7.919 4.060 8.553 -0.0855 0.7071 -1.3492 107DOPC C13 5530 8.045 4.003 8.800 -0.4944 -0.3347 -0.2728 107DOPC H13A 5531 8.043 4.003 8.908 2.9767 -1.3691 -0.0956 107DOPC H13B 5532 8.130 3.942 8.776 0.4547 0.8744 -0.0742 107DOPC H13C 5533 8.059 4.106 8.770 -1.5929 0.6203 2.2447 107DOPC C14 5534 7.890 3.810 8.796 0.1441 -0.4443 0.5493 107DOPC H14A 5535 7.792 3.768 8.781 0.3235 -0.3741 -1.0599 107DOPC H14B 5536 7.948 3.738 8.740 -3.3372 -1.8717 -1.5829 107DOPC H14C 5537 7.914 3.827 8.899 -2.0684 3.0317 0.6514 107DOPC C15 5538 7.803 4.038 8.802 0.0454 0.2798 0.5785 107DOPC H15A 5539 7.707 4.015 8.759 -1.3259 0.8094 3.1523 107DOPC H15B 5540 7.825 4.144 8.796 -2.4526 0.9525 1.8383 107DOPC H15C 5541 7.793 4.020 8.908 2.2667 -0.1488 0.7557 107DOPC C11 5542 7.785 3.913 8.509 -0.0429 0.1902 0.2601 107DOPC H11A 5543 7.801 3.948 8.405 -0.8333 -3.2742 -1.1677 107DOPC H11B 5544 7.774 3.803 8.515 3.9851 -0.2899 2.0698 107DOPC P 5545 7.630 4.127 8.508 -0.3088 0.1511 -0.1155 107DOPC O13 5546 7.749 4.197 8.464 -0.2597 0.1979 0.4096 107DOPC O14 5547 7.537 4.190 8.607 -0.2795 -0.0602 -0.3322 107DOPC O12 5548 7.670 3.981 8.556 -0.6905 0.5148 0.7623 107DOPC O11 5549 7.544 4.107 8.382 0.4112 0.6104 -0.1411 107DOPC C1 5550 7.438 4.004 8.398 0.3722 -0.0009 0.1646 107DOPC HA 5551 7.344 4.054 8.366 0.7744 -0.0550 -1.1158 107DOPC HB 5552 7.411 3.970 8.501 -2.0103 1.7403 0.2134 107DOPC C2 5553 7.459 3.882 8.301 0.6919 -0.2855 -0.3889 107DOPC HS 5554 7.541 3.818 8.340 -1.1649 -2.7342 -0.2407 107DOPC O21 5555 7.481 3.925 8.172 0.2443 -0.6314 0.1255 107DOPC C21 5556 7.605 3.943 8.127 0.3257 0.0333 0.7275 107DOPC O22 5557 7.704 3.912 8.186 -0.4440 -0.0739 -0.2041 107DOPC C22 5558 7.601 4.001 7.986 0.0830 0.4485 0.0321 107DOPC H2R 5559 7.549 4.099 7.989 0.5798 0.9550 -3.5579 107DOPC H2S 5560 7.541 3.933 7.922 0.2109 0.2007 0.1732 107DOPC C3 5561 7.338 3.787 8.297 0.5913 -0.4649 0.4834 107DOPC HX 5562 7.260 3.851 8.251 0.2430 -2.1178 -1.3959 107DOPC HY 5563 7.307 3.755 8.399 2.7157 -0.9802 1.0095 107DOPC O31 5564 7.359 3.677 8.201 0.1000 -0.0149 0.5026 107DOPC C31 5565 7.247 3.624 8.154 -0.6948 -0.3721 0.6856 107DOPC O32 5566 7.136 3.645 8.195 -0.0484 -0.3538 0.1708 107DOPC C32 5567 7.276 3.547 8.024 0.6310 -0.8948 0.0658 107DOPC H2X 5568 7.382 3.520 8.006 0.7741 1.0069 -2.5012 107DOPC H2Y 5569 7.221 3.451 8.026 -1.5747 0.2568 -1.2262 107DOPC C23 5570 7.731 4.033 7.922 -0.1124 0.4559 -0.7336 107DOPC H3R 5571 7.781 3.940 7.888 2.1328 1.7701 -1.2029 107DOPC H3S 5572 7.800 4.083 7.992 0.0732 0.3065 -0.8094 107DOPC C24 5573 7.709 4.123 7.806 0.3155 0.3661 0.0799 107DOPC H4R 5574 7.666 4.219 7.841 -1.9777 -0.0967 -1.1970 107DOPC H4S 5575 7.630 4.079 7.741 -1.1214 0.3065 1.7724 107DOPC C25 5576 7.840 4.142 7.731 0.5500 0.0872 -0.3982 107DOPC H5R 5577 7.861 4.055 7.665 -0.3695 1.0767 -2.0835 107DOPC H5S 5578 7.921 4.145 7.806 -0.0630 0.1231 0.2773 107DOPC C26 5579 7.861 4.277 7.645 0.1406 0.2249 0.0274 107DOPC H6R 5580 7.958 4.264 7.593 -0.1045 -0.3109 -0.3049 107DOPC H6S 5581 7.866 4.365 7.713 0.8214 -0.9856 1.6154 107DOPC C27 5582 7.743 4.288 7.542 -0.8217 -0.1114 -0.1831 107DOPC H7R 5583 7.751 4.388 7.494 -0.3852 1.4427 2.8469 107DOPC H7S 5584 7.648 4.287 7.600 -1.0536 0.0739 -0.5575 107DOPC C28 5585 7.736 4.182 7.430 -0.8653 0.4164 0.0623 107DOPC H8R 5586 7.698 4.088 7.476 -0.6884 0.9306 1.2929 107DOPC H8S 5587 7.839 4.180 7.386 0.1766 1.3860 2.3292 107DOPC C29 5588 7.651 4.218 7.310 -0.1365 -0.2125 -0.8956 107DOPC H9R 5589 7.561 4.274 7.336 0.2148 1.5538 -3.1862 107DOPC C210 5590 7.660 4.170 7.187 0.4692 -0.1250 0.7297 107DOPC H10R 5591 7.596 4.218 7.113 0.1692 -1.2607 0.2263 107DOPC C211 5592 7.756 4.066 7.144 -0.7293 0.2191 -0.0423 107DOPC H11R 5593 7.698 3.986 7.093 0.3876 0.2887 -1.4978 107DOPC H11S 5594 7.800 4.013 7.231 -0.8600 0.6315 0.2790 107DOPC C212 5595 7.875 4.120 7.063 -0.1237 -0.0343 -0.0596 107DOPC H12R 5596 7.937 4.037 7.024 1.1345 1.4188 -1.3189 107DOPC H12S 5597 7.942 4.188 7.120 -2.7824 2.0368 0.8140 107DOPC C213 5598 7.844 4.204 6.941 0.7071 -0.0659 0.7421 107DOPC H13R 5599 7.935 4.255 6.903 0.0114 -0.6154 -1.8553 107DOPC H13S 5600 7.772 4.286 6.962 -1.8563 -2.0087 0.1817 107DOPC C214 5601 7.800 4.118 6.822 -0.1249 -1.0543 -0.2601 107DOPC H14R 5602 7.691 4.096 6.833 -0.1162 -0.6151 0.7979 107DOPC H14S 5603 7.861 4.026 6.816 -0.3140 -1.1343 -1.1064 107DOPC C215 5604 7.821 4.173 6.679 0.1375 0.4838 0.5616 107DOPC H15R 5605 7.930 4.186 6.657 -0.3520 4.3905 -0.2111 107DOPC H15S 5606 7.781 4.277 6.681 0.5228 0.6283 1.0112 107DOPC C216 5607 7.754 4.095 6.561 0.5759 0.2861 0.2146 107DOPC H16R 5608 7.778 4.155 6.470 1.5564 -0.1369 0.1833 107DOPC H16S 5609 7.643 4.099 6.563 0.5730 -0.0586 0.8158 107DOPC C217 5610 7.798 3.948 6.535 0.2242 0.1179 -0.7483 107DOPC H17R 5611 7.742 3.874 6.596 0.5648 -0.1174 -0.7162 107DOPC H17S 5612 7.907 3.938 6.557 0.1959 -1.1779 -1.1522 107DOPC C218 5613 7.775 3.913 6.390 0.0909 -0.1889 -0.8406 107DOPC H18R 5614 7.816 3.990 6.322 -1.8679 2.1694 0.4881 107DOPC H18S 5615 7.664 3.913 6.377 -0.0941 0.5831 0.5336 107DOPC H18T 5616 7.822 3.814 6.371 2.9085 1.0048 -0.5076 107DOPC C33 5617 7.210 3.619 7.901 0.2735 0.2635 0.4217 107DOPC H3X 5618 7.122 3.680 7.931 -0.7932 0.1274 -2.2340 107DOPC H3Y 5619 7.184 3.539 7.828 1.2008 0.7560 -0.4719 107DOPC C34 5620 7.306 3.718 7.834 -1.5962 -0.2497 -0.0184 107DOPC H4X 5621 7.394 3.667 7.789 -0.8887 0.6817 0.2736 107DOPC H4Y 5622 7.339 3.778 7.921 -2.7292 -0.8464 0.8566 107DOPC C35 5623 7.260 3.806 7.718 0.2895 0.2236 -0.9263 107DOPC H5X 5624 7.192 3.876 7.771 1.7506 0.0555 1.3434 107DOPC H5Y 5625 7.210 3.744 7.641 2.3635 -0.8430 -1.4921 107DOPC C36 5626 7.378 3.893 7.668 0.1947 -0.5012 -0.3802 107DOPC H6X 5627 7.398 3.967 7.748 -0.9073 1.6130 -1.9555 107DOPC H6Y 5628 7.466 3.828 7.648 0.6211 0.0413 -0.3052 107DOPC C37 5629 7.352 3.966 7.538 0.0474 0.0079 0.8414 107DOPC H7X 5630 7.453 3.998 7.506 0.5078 -1.3263 0.9493 107DOPC H7Y 5631 7.321 3.885 7.469 1.9720 0.0436 -0.1361 107DOPC C38 5632 7.241 4.074 7.554 0.6057 -0.6256 -0.2806 107DOPC H8X 5633 7.279 4.167 7.601 -0.9542 -0.6372 1.1207 107DOPC H8Y 5634 7.176 4.027 7.632 -0.6680 3.1400 1.1908 107DOPC C39 5635 7.151 4.095 7.437 -0.2338 0.3234 0.4559 107DOPC H9X 5636 7.098 4.003 7.408 1.5003 -0.0683 -1.6960 107DOPC C310 5637 7.141 4.204 7.360 0.3405 -0.7854 -0.2674 107DOPC H10X 5638 7.061 4.215 7.286 -0.9051 0.1130 1.1419 107DOPC C311 5639 7.229 4.325 7.372 -0.1046 -0.2193 -0.2554 107DOPC H11X 5640 7.294 4.319 7.463 1.2435 -3.1656 -1.3097 107DOPC H11Y 5641 7.169 4.418 7.376 -0.6657 -0.5396 -1.1078 107DOPC C312 5642 7.323 4.351 7.254 0.1372 0.2606 0.2084 107DOPC H12X 5643 7.387 4.263 7.232 1.3571 1.2836 -0.4273 107DOPC H12Y 5644 7.382 4.439 7.286 -1.3509 1.1804 0.5288 107DOPC C313 5645 7.254 4.398 7.122 -0.0784 0.5969 0.2918 107DOPC H13X 5646 7.166 4.331 7.108 0.2372 -0.0135 1.1468 107DOPC H13Y 5647 7.223 4.505 7.134 2.6809 1.3285 1.6559 107DOPC C314 5648 7.335 4.372 6.996 -0.2170 -0.5160 0.1499 107DOPC H14X 5649 7.371 4.268 6.989 1.7038 0.1195 -0.1271 107DOPC H14Y 5650 7.277 4.380 6.901 0.7074 0.0899 -0.3805 107DOPC C315 5651 7.452 4.469 6.990 -0.4275 0.1576 -0.6481 107DOPC H15X 5652 7.527 4.436 7.065 0.8620 -1.4148 -2.5669 107DOPC H15Y 5653 7.430 4.578 7.002 -2.3521 -0.2563 -0.0833 107DOPC C316 5654 7.514 4.483 6.860 -0.5744 -0.0901 0.6316 107DOPC H16X 5655 7.554 4.383 6.832 0.7601 0.5017 0.3288 107DOPC H16Y 5656 7.434 4.516 6.791 -0.7616 -2.9288 -0.6325 107DOPC C317 5657 7.635 4.583 6.848 0.5112 -0.1073 1.1445 107DOPC H17X 5658 7.600 4.685 6.875 -0.0157 -0.6741 2.7363 107DOPC H17Y 5659 7.713 4.561 6.925 0.1584 2.9116 2.5176 107DOPC C318 5660 7.695 4.587 6.708 0.3826 0.6268 -0.5336 107DOPC H18X 5661 7.610 4.613 6.642 0.0476 -0.9679 -0.7647 107DOPC H18Y 5662 7.769 4.670 6.702 -0.3262 1.1666 -2.9409 107DOPC H18Z 5663 7.733 4.487 6.678 0.2414 0.5122 -0.3359 108DOPC N 5664 6.255 6.462 8.756 0.1214 0.0532 0.2876 108DOPC C12 5665 6.261 6.611 8.772 -0.4857 0.7540 -0.1061 108DOPC H12A 5666 6.357 6.635 8.816 0.0731 0.5348 -1.1777 108DOPC H12B 5667 6.188 6.628 8.851 -0.9764 2.2111 -0.8260 108DOPC C13 5668 6.121 6.428 8.709 0.8891 -0.2901 0.3072 108DOPC H13A 5669 6.102 6.324 8.689 -0.9868 -0.0499 0.7108 108DOPC H13B 5670 6.042 6.458 8.775 0.5595 1.3502 -0.7601 108DOPC H13C 5671 6.099 6.491 8.624 0.5770 1.7743 1.8343 108DOPC C14 5672 6.274 6.380 8.882 -0.0462 0.0745 -0.6470 108DOPC H14A 5673 6.282 6.275 8.856 0.2571 -0.0748 0.0217 108DOPC H14B 5674 6.359 6.427 8.928 -3.0526 2.6158 3.0288 108DOPC H14C 5675 6.191 6.396 8.950 0.0104 0.6633 -0.7178 108DOPC C15 5676 6.354 6.417 8.654 -0.7179 -0.0965 -0.4359 108DOPC H15A 5677 6.451 6.460 8.672 -1.1894 0.4348 1.0043 108DOPC H15B 5678 6.314 6.441 8.556 -0.6774 -0.1545 -0.4663 108DOPC H15C 5679 6.374 6.311 8.655 1.1906 0.1895 -1.6408 108DOPC C11 5680 6.255 6.710 8.656 -0.1651 -0.2398 -0.9805 108DOPC H11A 5681 6.286 6.807 8.699 -1.2460 -0.0496 -0.6134 108DOPC H11B 5682 6.337 6.689 8.583 -0.0231 0.7024 -1.1007 108DOPC P 5683 6.001 6.787 8.642 -0.0761 0.3461 0.4064 108DOPC O13 5684 6.023 6.809 8.782 -0.5367 -0.0031 0.0836 108DOPC O14 5685 5.871 6.716 8.603 -0.3327 0.5334 -0.5056 108DOPC O12 5686 6.129 6.708 8.589 0.3906 0.2836 0.2056 108DOPC O11 5687 6.004 6.923 8.569 -0.3812 0.3009 0.3257 108DOPC C1 5688 6.049 6.950 8.438 -1.0141 -1.0520 0.4128 108DOPC HA 5689 5.965 6.945 8.365 -1.1842 1.4794 0.3428 108DOPC HB 5690 6.135 6.882 8.420 -1.0285 -0.3976 -2.7510 108DOPC C2 5691 6.118 7.100 8.410 0.5383 0.5098 0.5134 108DOPC HS 5692 6.031 7.168 8.429 -0.5716 -0.3612 -1.2227 108DOPC O21 5693 6.172 7.116 8.280 -0.2434 0.6831 -0.7131 108DOPC C21 5694 6.081 7.126 8.179 -0.6528 -0.6050 -0.3048 108DOPC O22 5695 5.962 7.128 8.193 0.2016 0.1198 -0.6161 108DOPC C22 5696 6.151 7.184 8.052 0.0697 0.3679 -0.6910 108DOPC H2R 5697 6.261 7.182 8.069 -0.0701 1.5790 0.4872 108DOPC H2S 5698 6.120 7.289 8.033 1.3598 0.5037 -2.2156 108DOPC C3 5699 6.229 7.129 8.517 0.4701 0.3005 0.4401 108DOPC HX 5700 6.181 7.139 8.617 0.7313 1.5346 0.4640 108DOPC HY 5701 6.278 7.224 8.485 -1.0706 0.9735 0.0105 108DOPC O31 5702 6.322 7.014 8.514 -0.0329 0.3511 -0.2393 108DOPC C31 5703 6.416 7.019 8.429 0.1729 -0.7713 -0.0845 108DOPC O32 5704 6.426 7.104 8.340 0.3764 0.5274 0.6098 108DOPC C32 5705 6.510 6.901 8.446 0.1392 -0.1560 -0.5232 108DOPC H2X 5706 6.611 6.942 8.424 -1.8655 4.7166 -2.0041 108DOPC H2Y 5707 6.495 6.863 8.550 1.0368 -1.1548 -0.7387 108DOPC C23 5708 6.113 7.093 7.938 -0.0977 0.1762 -0.4882 108DOPC H3R 5709 6.005 7.067 7.943 -0.1199 0.3410 -0.0630 108DOPC H3S 5710 6.164 6.995 7.928 0.8358 0.4300 1.3570 108DOPC C24 5711 6.122 7.163 7.807 -0.1329 -0.0667 0.4226 108DOPC H4R 5712 6.228 7.185 7.782 -0.9408 2.3904 -1.2488 108DOPC H4S 5713 6.082 7.267 7.814 3.4500 1.3280 2.8601 108DOPC C25 5714 6.071 7.090 7.680 -0.5495 -0.2328 -0.8567 108DOPC H5R 5715 5.962 7.074 7.692 -0.9296 0.0783 -3.2591 108DOPC H5S 5716 6.126 6.994 7.664 -0.9977 -0.5165 -0.7151 108DOPC C26 5717 6.096 7.175 7.552 0.1746 -0.0339 0.0698 108DOPC H6R 5718 6.203 7.200 7.536 0.5994 -0.1937 2.3896 108DOPC H6S 5719 6.057 7.277 7.569 0.2158 -0.3511 2.4387 108DOPC C27 5720 6.038 7.112 7.422 0.3819 0.4145 -0.2408 108DOPC H7R 5721 6.047 7.179 7.334 -1.3054 1.0395 0.0206 108DOPC H7S 5722 5.935 7.082 7.452 0.9055 0.1181 1.3167 108DOPC C28 5723 6.089 6.973 7.385 0.0780 0.1916 -0.3667 108DOPC H8R 5724 6.062 6.902 7.467 -0.9062 -0.2636 -1.0508 108DOPC H8S 5725 6.198 6.992 7.394 -0.2529 1.2381 2.0934 108DOPC C29 5726 6.042 6.923 7.248 -0.3458 -0.0250 0.1954 108DOPC H9R 5727 5.939 6.930 7.212 -0.4286 3.8812 0.7179 108DOPC C210 5728 6.126 6.881 7.159 -0.1143 -0.9418 0.2410 108DOPC H10R 5729 6.099 6.836 7.062 -1.6551 1.0071 -0.3052 108DOPC C211 5730 6.275 6.861 7.177 -0.2295 -0.0940 0.0784 108DOPC H11R 5731 6.287 6.764 7.230 0.3531 -0.0267 0.0755 108DOPC H11S 5732 6.321 6.944 7.235 -0.4678 0.7777 -0.9504 108DOPC C212 5733 6.356 6.840 7.046 0.5118 0.0980 0.3663 108DOPC H12R 5734 6.314 6.750 6.996 -1.4799 1.2933 -0.2357 108DOPC H12S 5735 6.460 6.816 7.077 -0.0734 -0.5685 1.9442 108DOPC C213 5736 6.347 6.974 6.975 -0.2547 -0.5823 -0.0271 108DOPC H13R 5737 6.428 7.038 7.016 -1.1782 -0.0463 1.0291 108DOPC H13S 5738 6.252 7.027 6.997 0.3933 0.2744 0.8160 108DOPC C214 5739 6.344 6.971 6.820 -0.3418 0.2092 0.2588 108DOPC H14R 5740 6.360 7.072 6.778 -1.7256 1.2470 2.0671 108DOPC H14S 5741 6.253 6.926 6.774 0.0788 -2.1489 1.5521 108DOPC C215 5742 6.458 6.876 6.767 -0.9549 1.1181 0.3048 108DOPC H15R 5743 6.447 6.774 6.809 -0.3751 0.3955 -1.2413 108DOPC H15S 5744 6.559 6.903 6.803 0.1254 -1.1454 -0.8262 108DOPC C216 5745 6.450 6.871 6.614 0.2391 0.4495 0.0833 108DOPC H16R 5746 6.489 6.967 6.574 3.1033 -0.8564 -0.5068 108DOPC H16S 5747 6.345 6.859 6.580 0.1050 1.9056 -0.0733 108DOPC C217 5748 6.549 6.770 6.559 0.0112 -0.1988 0.5411 108DOPC H17R 5749 6.515 6.665 6.576 -0.3718 -0.3936 -1.2396 108DOPC H17S 5750 6.644 6.792 6.611 0.7237 0.8602 -1.1417 108DOPC C218 5751 6.576 6.800 6.411 0.2878 -0.2397 -0.2631 108DOPC H18R 5752 6.637 6.719 6.365 0.8128 -0.9260 1.5718 108DOPC H18S 5753 6.617 6.899 6.383 0.7248 -1.1822 -3.2881 108DOPC H18T 5754 6.485 6.803 6.346 0.0759 -0.9833 -0.0136 108DOPC C33 5755 6.484 6.781 8.352 -0.3132 -0.3702 0.2338 108DOPC H3X 5756 6.533 6.794 8.253 0.3806 -1.8280 0.3569 108DOPC H3Y 5757 6.378 6.748 8.341 -0.5949 0.8043 -0.9484 108DOPC C34 5758 6.555 6.656 8.407 0.2873 -1.0094 -0.6714 108DOPC H4X 5759 6.544 6.641 8.516 -0.9058 -0.1802 -0.6529 108DOPC H4Y 5760 6.665 6.673 8.405 0.2173 -0.1274 1.0831 108DOPC C35 5761 6.514 6.527 8.337 -0.0427 -0.7142 0.0933 108DOPC H5X 5762 6.408 6.504 8.363 -0.8233 0.0428 -2.1937 108DOPC H5Y 5763 6.573 6.451 8.392 2.8799 1.3855 0.1207 108DOPC C36 5764 6.546 6.523 8.186 0.7296 0.7201 -0.4732 108DOPC H6X 5765 6.487 6.437 8.148 2.2288 -0.0499 -1.1591 108DOPC H6Y 5766 6.517 6.621 8.144 -0.5408 0.5568 -0.0026 108DOPC C37 5767 6.680 6.475 8.155 -0.2469 0.5187 0.3087 108DOPC H7X 5768 6.753 6.541 8.204 0.3023 -1.1667 1.8640 108DOPC H7Y 5769 6.694 6.375 8.202 -1.9604 -0.2160 -0.6243 108DOPC C38 5770 6.716 6.475 8.008 0.0854 0.1605 -0.4523 108DOPC H8X 5771 6.822 6.446 7.990 -0.3331 -3.5927 1.9808 108DOPC H8Y 5772 6.711 6.583 7.984 -2.3879 0.1245 -0.3466 108DOPC C39 5773 6.629 6.391 7.920 0.4437 0.1649 -0.1153 108DOPC H9X 5774 6.577 6.308 7.970 0.3951 -0.1902 -0.7489 108DOPC C310 5775 6.597 6.430 7.796 0.3844 0.0607 -0.2081 108DOPC H10X 5776 6.527 6.356 7.754 -0.7941 1.4733 -0.8181 108DOPC C311 5777 6.646 6.551 7.715 -0.2512 -0.0986 -0.7305 108DOPC H11X 5778 6.756 6.548 7.700 0.1524 0.4563 1.6112 108DOPC H11Y 5779 6.620 6.648 7.763 -1.7536 0.8424 -3.2680 108DOPC C312 5780 6.587 6.547 7.575 0.7428 0.7848 0.0039 108DOPC H12X 5781 6.591 6.643 7.519 3.3165 0.5037 -0.3952 108DOPC H12Y 5782 6.477 6.531 7.582 0.8376 -0.5323 -1.1560 108DOPC C313 5783 6.651 6.430 7.493 -0.1330 0.2624 -0.2198 108DOPC H13X 5784 6.761 6.443 7.495 -0.3690 3.0845 2.1946 108DOPC H13Y 5785 6.636 6.337 7.552 1.6581 0.0021 -0.1172 108DOPC C314 5786 6.594 6.418 7.346 -0.8294 -0.1571 0.6902 108DOPC H14X 5787 6.646 6.328 7.308 -1.4995 0.0646 -0.8178 108DOPC H14Y 5788 6.484 6.402 7.339 -0.6199 -1.2908 -0.4017 108DOPC C315 5789 6.633 6.530 7.242 0.2766 0.1951 -0.4213 108DOPC H15X 5790 6.735 6.573 7.254 0.8003 -1.2495 0.5748 108DOPC H15Y 5791 6.565 6.616 7.257 0.4874 0.3243 -0.1953 108DOPC C316 5792 6.625 6.483 7.097 -1.2469 -0.1508 0.0854 108DOPC H16X 5793 6.633 6.569 7.027 -0.4394 0.0157 0.3626 108DOPC H16Y 5794 6.722 6.428 7.092 0.4330 2.6799 -1.1228 108DOPC C317 5795 6.501 6.417 7.044 0.2951 0.1612 0.8931 108DOPC H17X 5796 6.492 6.319 7.095 -2.0611 -0.6053 -0.7678 108DOPC H17Y 5797 6.416 6.483 7.074 1.2779 1.9850 -0.1580 108DOPC C318 5798 6.516 6.397 6.891 -0.2766 -0.2063 -1.1975 108DOPC H18X 5799 6.609 6.348 6.856 -0.0993 -0.8921 0.1664 108DOPC H18Y 5800 6.419 6.349 6.865 -0.6383 0.2259 -0.6653 108DOPC H18Z 5801 6.495 6.499 6.853 -0.2607 -0.3683 -1.6502 109DOPC N 5802 3.929 2.225 8.908 1.0331 0.0327 -0.2064 109DOPC C12 5803 4.074 2.266 8.882 0.7161 0.5316 -0.4814 109DOPC H12A 5804 4.073 2.311 8.784 -0.2521 -0.3643 -0.8963 109DOPC H12B 5805 4.135 2.177 8.875 0.9267 0.6471 -0.1487 109DOPC C13 5806 3.840 2.341 8.910 1.1561 -0.4214 -0.5205 109DOPC H13A 5807 3.872 2.409 8.988 -1.1171 0.5872 -0.4041 109DOPC H13B 5808 3.828 2.392 8.816 -0.2467 0.7748 0.2608 109DOPC H13C 5809 3.740 2.310 8.934 1.7732 -0.2930 2.6913 109DOPC C14 5810 3.918 2.147 9.033 -0.7251 -0.4414 0.2272 109DOPC H14A 5811 3.820 2.104 9.048 -0.7949 0.2647 2.0852 109DOPC H14B 5812 3.987 2.065 9.028 1.1989 1.0624 0.6700 109DOPC H14C 5813 3.934 2.215 9.116 1.2859 0.7959 -1.1034 109DOPC C15 5814 3.885 2.132 8.799 0.1569 0.4532 0.5535 109DOPC H15A 5815 3.868 2.186 8.707 -1.8081 -1.9692 -0.6190 109DOPC H15B 5816 3.792 2.085 8.828 -0.0651 0.7495 0.3349 109DOPC H15C 5817 3.958 2.058 8.770 -0.2895 0.0662 0.4027 109DOPC C11 5818 4.146 2.349 8.989 -0.6758 -0.1618 0.3864 109DOPC H11A 5819 4.142 2.291 9.084 0.2479 0.0098 0.5326 109DOPC H11B 5820 4.253 2.364 8.967 -0.4194 -0.7914 1.1543 109DOPC P 5821 4.125 2.588 8.884 0.5337 0.0735 0.1691 109DOPC O13 5822 4.244 2.665 8.925 -0.2060 -0.4808 -0.0525 109DOPC O14 5823 4.006 2.678 8.850 0.3620 0.2854 -0.5933 109DOPC O12 5824 4.088 2.479 9.002 -0.7953 -0.1177 0.5768 109DOPC O11 5825 4.165 2.502 8.764 -0.6697 -0.0330 0.5720 109DOPC C1 5826 4.088 2.514 8.640 0.4507 0.1947 0.0211 109DOPC HA 5827 4.026 2.606 8.633 -1.1354 -0.8377 0.0105 109DOPC HB 5828 4.027 2.423 8.621 -0.5586 0.7181 0.6747 109DOPC C2 5829 4.189 2.527 8.517 0.5535 -0.7569 -0.1881 109DOPC HS 5830 4.289 2.529 8.564 0.3889 1.7546 0.2200 109DOPC O21 5831 4.154 2.649 8.445 -0.6357 -0.5946 -0.4770 109DOPC C21 5832 4.262 2.699 8.379 0.2568 -0.4234 -0.3498 109DOPC O22 5833 4.373 2.662 8.406 0.4163 0.1366 0.0781 109DOPC C22 5834 4.223 2.820 8.285 0.7399 0.5138 -0.6437 109DOPC H2R 5835 4.276 2.810 8.189 0.4195 0.4818 -0.8205 109DOPC H2S 5836 4.259 2.908 8.343 -0.5155 1.6899 -1.5653 109DOPC C3 5837 4.166 2.412 8.414 0.9852 0.2384 -0.2496 109DOPC HX 5838 4.183 2.316 8.468 1.3132 0.7295 0.5407 109DOPC HY 5839 4.251 2.415 8.342 1.2642 2.5776 0.0962 109DOPC O31 5840 4.033 2.420 8.349 -0.9013 -0.2057 0.2123 109DOPC C31 5841 4.015 2.350 8.242 0.1207 0.8185 -0.3790 109DOPC O32 5842 4.101 2.280 8.191 0.2103 0.0842 0.3974 109DOPC C32 5843 3.866 2.363 8.196 0.3281 0.5982 0.2323 109DOPC H2X 5844 3.808 2.363 8.291 -1.2883 1.0264 -0.7153 109DOPC H2Y 5845 3.840 2.460 8.148 -1.4682 -0.1974 -0.4942 109DOPC C23 5846 4.075 2.845 8.255 0.0329 0.2702 -0.4131 109DOPC H3R 5847 4.074 2.947 8.211 -0.7207 0.9472 1.0858 109DOPC H3S 5848 4.012 2.837 8.346 1.4799 -1.0414 0.5204 109DOPC C24 5849 4.024 2.751 8.150 0.5806 -0.1706 -0.6240 109DOPC H4R 5850 3.914 2.758 8.161 0.7014 0.7636 0.1345 109DOPC H4S 5851 4.069 2.653 8.174 0.9612 -0.0172 -0.7012 109DOPC C25 5852 4.071 2.788 8.010 -0.0141 -0.0017 -0.1052 109DOPC H5R 5853 4.180 2.768 8.004 0.2011 1.0411 0.0833 109DOPC H5S 5854 4.051 2.894 7.981 -1.6994 0.0414 1.0839 109DOPC C26 5855 3.998 2.697 7.910 0.0686 0.1913 -0.1462 109DOPC H6R 5856 3.887 2.705 7.910 -0.2600 -0.6958 -5.2343 109DOPC H6S 5857 4.030 2.596 7.941 0.9555 1.0381 1.8114 109DOPC C27 5858 4.045 2.739 7.772 0.7970 0.5501 -0.1290 109DOPC H7R 5859 4.023 2.847 7.755 -1.7271 0.1695 0.3456 109DOPC H7S 5860 3.992 2.680 7.695 -0.3654 2.0823 -0.5503 109DOPC C28 5861 4.197 2.734 7.747 -0.0631 0.1810 0.3339 109DOPC H8R 5862 4.252 2.804 7.814 0.4738 -0.4536 0.5696 109DOPC H8S 5863 4.216 2.774 7.645 2.7675 0.6875 0.9557 109DOPC C29 5864 4.242 2.588 7.763 0.0926 0.2724 0.3419 109DOPC H9R 5865 4.293 2.575 7.859 -2.6549 1.7204 2.1409 109DOPC C210 5866 4.252 2.487 7.666 0.1535 0.3522 0.2345 109DOPC H10R 5867 4.301 2.393 7.697 2.7693 1.1328 -1.1851 109DOPC C211 5868 4.196 2.495 7.530 0.4150 -0.6897 0.2833 109DOPC H11R 5869 4.144 2.592 7.515 0.5028 -0.6776 0.0520 109DOPC H11S 5870 4.126 2.409 7.514 0.4888 -0.6290 -0.3972 109DOPC C212 5871 4.305 2.492 7.416 -0.0973 -0.0739 1.2563 109DOPC H12R 5872 4.364 2.397 7.424 1.7547 0.8981 0.0263 109DOPC H12S 5873 4.369 2.582 7.426 0.2204 0.1082 -1.5470 109DOPC C213 5874 4.256 2.483 7.263 0.2172 -0.6214 -0.1977 109DOPC H13R 5875 4.188 2.570 7.253 0.7834 -0.1175 0.2595 109DOPC H13S 5876 4.192 2.392 7.259 1.8514 -1.8139 -0.4417 109DOPC C214 5877 4.361 2.484 7.154 0.3056 -0.6558 -0.2302 109DOPC H14R 5878 4.311 2.460 7.058 -0.6831 -0.0148 0.0985 109DOPC H14S 5879 4.431 2.398 7.161 0.3570 -0.5552 0.6399 109DOPC C215 5880 4.443 2.616 7.152 -0.4253 -0.2190 -0.1617 109DOPC H15R 5881 4.511 2.621 7.240 0.0496 0.3027 -0.5605 109DOPC H15S 5882 4.364 2.694 7.150 -0.1533 0.0338 -1.0981 109DOPC C216 5883 4.540 2.652 7.028 -0.0323 -0.4904 0.0235 109DOPC H16R 5884 4.559 2.761 7.040 0.4799 -0.5829 0.0598 109DOPC H16S 5885 4.494 2.641 6.928 0.7589 1.0614 -0.5556 109DOPC C217 5886 4.680 2.585 7.034 0.2060 0.2059 -0.5980 109DOPC H17R 5887 4.660 2.476 7.019 1.5511 -0.0647 -0.5968 109DOPC H17S 5888 4.713 2.592 7.140 -1.2505 0.7000 -0.1526 109DOPC C218 5889 4.786 2.612 6.934 0.5778 -0.1368 0.2848 109DOPC H18R 5890 4.872 2.541 6.937 0.1882 -0.5843 2.0333 109DOPC H18S 5891 4.825 2.714 6.957 -0.9965 0.5582 -0.0093 109DOPC H18T 5892 4.751 2.606 6.829 1.1370 -1.9032 0.1736 109DOPC C33 5893 3.823 2.257 8.092 0.8129 -0.1139 -0.4175 109DOPC H3X 5894 3.861 2.158 8.123 -3.1526 -1.5273 0.5065 109DOPC H3Y 5895 3.870 2.274 7.993 1.3908 -0.4779 -0.2092 109DOPC C34 5896 3.675 2.260 8.067 -0.0446 -0.0174 -0.4686 109DOPC H4X 5897 3.628 2.234 8.164 0.6808 -0.9294 -0.3533 109DOPC H4Y 5898 3.639 2.177 8.002 0.4542 -0.9129 0.3803 109DOPC C35 5899 3.620 2.390 8.020 0.3254 0.7176 0.1638 109DOPC H5X 5900 3.624 2.465 8.102 3.3096 0.7573 0.1000 109DOPC H5Y 5901 3.512 2.369 8.004 0.9534 -1.7922 -1.3071 109DOPC C36 5902 3.672 2.431 7.884 0.0405 -0.8827 -0.2441 109DOPC H6X 5903 3.782 2.436 7.866 0.0350 -1.1109 -0.3556 109DOPC H6Y 5904 3.647 2.350 7.812 0.9154 -0.4504 -1.0544 109DOPC C37 5905 3.610 2.567 7.863 0.0297 -0.0704 -0.2462 109DOPC H7X 5906 3.504 2.572 7.894 -0.0286 -0.1966 -0.4242 109DOPC H7Y 5907 3.659 2.649 7.921 1.2006 0.1822 -1.5374 109DOPC C38 5908 3.641 2.628 7.722 -0.7285 -0.0543 0.2181 109DOPC H8X 5909 3.750 2.614 7.708 -0.8659 -3.1826 1.4664 109DOPC H8Y 5910 3.617 2.736 7.725 1.7214 0.5413 0.2424 109DOPC C39 5911 3.568 2.558 7.612 -0.1974 0.5246 0.3521 109DOPC H9X 5912 3.462 2.546 7.638 -0.0557 0.3533 0.8531 109DOPC C310 5913 3.620 2.479 7.514 -1.0871 -0.3882 0.4656 109DOPC H10X 5914 3.561 2.421 7.442 -1.9596 2.4615 -1.3063 109DOPC C311 5915 3.763 2.436 7.506 -0.0269 0.2201 0.0044 109DOPC H11X 5916 3.767 2.325 7.500 -1.6060 0.0974 0.7449 109DOPC H11Y 5917 3.818 2.469 7.597 0.1723 3.5025 -1.1491 109DOPC C312 5918 3.829 2.487 7.376 0.3849 0.0206 -0.1086 109DOPC H12X 5919 3.937 2.460 7.378 0.8780 1.6685 -1.7639 109DOPC H12Y 5920 3.824 2.598 7.371 0.2274 -0.0084 -0.6033 109DOPC C313 5921 3.771 2.430 7.255 0.9818 0.6365 0.4796 109DOPC H13X 5922 3.662 2.408 7.246 1.4600 -1.5002 -0.7180 109DOPC H13Y 5923 3.794 2.509 7.180 -0.9731 -0.7980 -1.7793 109DOPC C314 5924 3.839 2.301 7.188 0.0219 -0.0560 0.2332 109DOPC H14X 5925 3.944 2.336 7.182 -0.2281 1.0401 1.5931 109DOPC H14Y 5926 3.843 2.223 7.266 1.1660 0.8040 1.0711 109DOPC C315 5927 3.782 2.255 7.058 0.1536 0.3000 -0.0444 109DOPC H15X 5928 3.672 2.237 7.064 0.1103 -0.7146 -2.5223 109DOPC H15Y 5929 3.825 2.152 7.053 0.2874 0.2482 1.6181 109DOPC C316 5930 3.809 2.338 6.938 -0.2174 -0.6502 0.5836 109DOPC H16X 5931 3.749 2.431 6.946 0.4277 -0.2862 1.3917 109DOPC H16Y 5932 3.913 2.375 6.935 -0.5293 0.1794 -0.3887 109DOPC C317 5933 3.792 2.268 6.801 0.4347 0.2013 0.4483 109DOPC H17X 5934 3.847 2.171 6.802 -1.0213 -0.6760 2.8664 109DOPC H17Y 5935 3.686 2.238 6.793 0.6814 -0.4221 -0.7375 109DOPC C318 5936 3.831 2.344 6.673 -0.3911 0.8802 -0.8423 109DOPC H18X 5937 3.829 2.272 6.588 -0.9468 0.6724 -0.6627 109DOPC H18Y 5938 3.762 2.431 6.663 -0.4677 0.9135 -0.0829 109DOPC H18Z 5939 3.930 2.389 6.696 0.2381 -1.0382 0.4008 110DOPC N 5940 8.485 4.264 8.539 -0.1622 -0.3034 0.1551 110DOPC C12 5941 8.464 4.387 8.629 0.1214 0.2898 -0.0169 110DOPC H12A 5942 8.529 4.468 8.599 0.8314 -0.3840 -0.3343 110DOPC H12B 5943 8.481 4.351 8.729 -3.0622 -4.5840 -0.8811 110DOPC C13 5944 8.376 4.167 8.578 -0.3415 -0.8747 0.2872 110DOPC H13A 5945 8.280 4.189 8.534 1.4572 0.6630 -3.3162 110DOPC H13B 5946 8.399 4.065 8.551 -0.7729 -1.0718 0.6459 110DOPC H13C 5947 8.366 4.166 8.686 0.5301 -1.2747 0.3718 110DOPC C14 5948 8.617 4.203 8.564 -0.4236 0.6423 -0.0200 110DOPC H14A 5949 8.626 4.168 8.666 -5.2471 -0.3662 0.3127 110DOPC H14B 5950 8.643 4.125 8.494 0.9725 0.3333 0.7983 110DOPC H14C 5951 8.695 4.275 8.543 0.3517 -0.3916 -0.7537 110DOPC C15 5952 8.470 4.301 8.394 0.7615 -0.7814 -0.4725 110DOPC H15A 5953 8.549 4.366 8.358 1.8671 -1.6177 0.3417 110DOPC H15B 5954 8.376 4.351 8.381 1.7784 0.9316 -1.7200 110DOPC H15C 5955 8.459 4.210 8.337 -0.6564 -1.8631 1.4145 110DOPC C11 5956 8.316 4.446 8.617 0.0611 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110DOPC H17S 6026 8.568 4.893 6.353 -2.0284 0.8669 -2.1895 110DOPC C218 6027 8.653 5.055 6.234 0.1722 0.2932 -0.6239 110DOPC H18R 6028 8.575 5.056 6.155 -0.7814 -0.6783 0.2685 110DOPC H18S 6029 8.743 4.995 6.206 -0.3936 -1.0004 0.2268 110DOPC H18T 6030 8.698 5.155 6.248 0.7663 -0.1109 0.4620 110DOPC C33 6031 8.116 4.692 7.729 0.0892 -0.7824 0.2131 110DOPC H3X 6032 8.139 4.602 7.667 0.6819 0.0281 -0.7724 110DOPC H3Y 6033 8.196 4.711 7.804 -0.1188 0.1391 0.2111 110DOPC C34 6034 8.120 4.815 7.640 -0.0215 0.1224 0.3855 110DOPC H4X 6035 8.225 4.843 7.617 -1.0685 2.2128 -2.5221 110DOPC H4Y 6036 8.097 4.904 7.703 -0.0215 0.7821 -0.5195 110DOPC C35 6037 8.037 4.810 7.518 -0.3735 0.4552 0.6980 110DOPC H5X 6038 8.045 4.904 7.460 0.7483 -0.0307 0.0190 110DOPC H5Y 6039 7.930 4.793 7.543 -0.1058 -2.2791 0.3228 110DOPC C36 6040 8.065 4.692 7.427 -0.0635 0.6281 0.0273 110DOPC H6X 6041 8.171 4.661 7.435 -0.0291 0.0983 -2.0190 110DOPC H6Y 6042 8.003 4.612 7.474 2.1334 -1.4957 -0.5178 110DOPC C37 6043 8.013 4.691 7.279 0.2649 -0.4036 -0.3071 110DOPC H7X 6044 8.032 4.592 7.232 -1.9237 -0.5038 -1.1136 110DOPC H7Y 6045 7.903 4.704 7.272 0.4802 1.7172 -0.5721 110DOPC C38 6046 8.067 4.806 7.185 -0.2196 0.3066 -0.2900 110DOPC H8X 6047 8.176 4.784 7.177 -0.6989 -1.6376 -3.1206 110DOPC H8Y 6048 8.045 4.901 7.237 -1.0432 0.9751 -1.7748 110DOPC C39 6049 8.000 4.789 7.044 -0.6652 1.0229 0.1036 110DOPC H9X 6050 7.893 4.761 7.045 0.2570 -3.1195 -0.9126 110DOPC C310 6051 8.058 4.791 6.921 -0.8516 0.1895 0.1432 110DOPC H10X 6052 7.996 4.777 6.831 0.0271 -2.8393 -0.0983 110DOPC C311 6053 8.212 4.805 6.904 1.2531 -0.1585 0.2222 110DOPC H11X 6054 8.253 4.710 6.865 0.0847 -0.5449 -0.1134 110DOPC H11Y 6055 8.260 4.826 7.002 -1.0917 -0.3981 1.4987 110DOPC C312 6056 8.240 4.917 6.806 0.0257 -0.7659 -0.0530 110DOPC H12X 6057 8.167 4.905 6.723 1.5276 -1.2910 -1.3341 110DOPC H12Y 6058 8.344 4.917 6.766 -0.7252 -0.5575 -2.1260 110DOPC C313 6059 8.224 5.058 6.863 0.4202 0.2461 0.1778 110DOPC H13X 6060 8.115 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120DOPC H17R 7405 8.009 5.915 6.875 1.7318 0.3258 1.8575 120DOPC H17S 7406 7.905 5.765 6.887 -0.5974 -0.1980 1.4946 120DOPC C218 7407 8.067 5.729 6.765 -0.5619 -0.0617 -0.0678 120DOPC H18R 7408 8.012 5.729 6.669 -2.3673 0.7974 0.9142 120DOPC H18S 7409 8.078 5.623 6.799 -0.0490 0.0309 0.0616 120DOPC H18T 7410 8.170 5.768 6.753 -0.7474 1.2955 2.1761 120DOPC C33 7411 8.252 6.123 7.964 -0.4020 0.0691 0.9568 120DOPC H3X 7412 8.244 6.047 8.044 -0.4127 0.6645 1.5283 120DOPC H3Y 7413 8.359 6.145 7.944 -0.2376 0.0124 1.7460 120DOPC C34 7414 8.190 6.065 7.835 0.0035 -0.1200 0.0384 120DOPC H4X 7415 8.223 6.121 7.745 -0.0586 1.5092 0.9796 120DOPC H4Y 7416 8.079 6.067 7.840 -0.0407 -2.2902 1.4247 120DOPC C35 7417 8.223 5.925 7.822 0.3729 0.6620 0.3514 120DOPC H5X 7418 8.204 5.857 7.908 -1.0102 0.1165 -0.3497 120DOPC H5Y 7419 8.329 5.913 7.790 0.3238 0.0143 0.4021 120DOPC C36 7420 8.157 5.850 7.704 1.2094 -0.3966 -0.5147 120DOPC H6X 7421 8.157 5.925 7.622 2.0864 1.5895 1.1994 120DOPC H6Y 7422 8.217 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121DOPC H17R 7543 5.370 1.484 6.842 -0.6673 -2.8873 -3.6857 121DOPC H17S 7544 5.303 1.654 6.804 0.4644 -0.2883 -1.4654 121DOPC C218 7545 5.242 1.484 6.677 0.3353 -0.9065 0.6564 121DOPC H18R 7546 5.175 1.397 6.695 2.7922 -3.1162 -0.2559 121DOPC H18S 7547 5.335 1.440 6.636 0.9851 0.6576 0.3928 121DOPC H18T 7548 5.195 1.558 6.609 -1.6595 0.8845 3.7006 121DOPC C33 7549 5.032 1.913 8.336 -0.2213 0.4227 0.4592 121DOPC H3X 7550 5.119 1.934 8.402 -1.1141 -1.1719 2.2422 121DOPC H3Y 7551 4.941 1.966 8.371 -1.4338 -0.0525 -1.7826 121DOPC C34 7552 5.060 1.964 8.195 -0.2408 0.4877 0.0335 121DOPC H4X 7553 4.958 1.962 8.152 -0.2008 0.7443 -0.0775 121DOPC H4Y 7554 5.125 1.893 8.140 -0.7472 1.8115 -2.4388 121DOPC C35 7555 5.123 2.102 8.183 0.8016 -0.1436 -0.2972 121DOPC H5X 7556 5.180 2.125 8.276 1.6988 -0.3575 -0.7865 121DOPC H5Y 7557 5.032 2.166 8.176 -0.5665 -2.1360 -1.7104 121DOPC C36 7558 5.220 2.115 8.069 0.4681 -0.2724 0.3937 121DOPC H6X 7559 5.307 2.053 8.101 2.3592 2.2302 0.3284 121DOPC H6Y 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7.480 0.0699 0.3794 -0.6525 121DOPC H13X 7578 5.375 2.150 7.530 1.8154 1.3974 1.7820 121DOPC H13Y 7579 5.277 2.271 7.445 -0.1091 0.7373 0.0893 121DOPC C314 7580 5.478 2.226 7.367 0.3420 0.0115 -0.1719 121DOPC H14X 7581 5.499 2.326 7.324 0.4751 1.1970 2.4739 121DOPC H14Y 7582 5.578 2.197 7.407 1.1546 1.4527 -1.0605 121DOPC C315 7583 5.428 2.128 7.259 -0.2065 0.8447 -0.1425 121DOPC H15X 7584 5.378 2.187 7.179 0.4291 0.7564 -0.6137 121DOPC H15Y 7585 5.360 2.052 7.301 -0.2050 0.5020 -0.7462 121DOPC C316 7586 5.543 2.042 7.198 -0.0247 -0.2272 -0.4414 121DOPC H16X 7587 5.608 2.110 7.139 -0.0723 1.8859 1.7838 121DOPC H16Y 7588 5.610 2.000 7.276 1.0964 1.0428 -0.6940 121DOPC C317 7589 5.495 1.920 7.110 -0.0038 0.0947 -0.6160 121DOPC H17X 7590 5.450 1.839 7.172 0.1432 -0.4882 -1.2558 121DOPC H17Y 7591 5.429 1.965 7.033 -1.6324 -1.1600 -0.0046 121DOPC C318 7592 5.606 1.853 7.036 -0.8637 0.6799 -0.4320 121DOPC H18X 7593 5.685 1.836 7.113 -1.5103 1.3850 0.4071 121DOPC H18Y 7594 5.567 1.762 6.986 0.0331 -0.9105 1.6133 121DOPC H18Z 7595 5.641 1.921 6.956 -1.6545 1.0574 -0.4670 122DOPC N 7596 8.469 3.494 8.584 -0.0722 0.1980 -0.5332 122DOPC C12 7597 8.428 3.574 8.465 -0.2701 0.1752 0.4090 122DOPC H12A 7598 8.506 3.572 8.391 -1.1586 -1.0809 -0.5314 122DOPC H12B 7599 8.407 3.676 8.494 -2.6772 0.3080 -1.5473 122DOPC C13 7600 8.587 3.558 8.661 -0.1513 -0.3150 0.7041 122DOPC H13A 7601 8.635 3.494 8.733 1.3695 1.4471 1.3475 122DOPC H13B 7602 8.661 3.583 8.586 -0.3054 0.8441 0.9146 122DOPC H13C 7603 8.566 3.652 8.709 1.3550 -0.4828 1.7418 122DOPC C14 7604 8.505 3.350 8.562 -0.0123 0.3159 -0.3024 122DOPC H14A 7605 8.422 3.300 8.514 0.9215 -0.2878 -1.3361 122DOPC H14B 7606 8.583 3.339 8.487 0.6749 2.4711 0.0390 122DOPC H14C 7607 8.528 3.291 8.650 -2.0155 -0.9219 -0.5531 122DOPC C15 7608 8.356 3.488 8.677 -0.3975 0.5568 -0.1163 122DOPC H15A 7609 8.341 3.584 8.723 0.3307 1.0535 -0.9008 122DOPC H15B 7610 8.381 3.416 8.754 -0.0224 -0.4884 -1.1790 122DOPC H15C 7611 8.269 3.466 8.617 0.1786 2.2487 -1.6463 122DOPC C11 7612 8.306 3.529 8.376 0.0379 -0.0514 0.6260 122DOPC H11A 7613 8.289 3.596 8.289 -0.6248 1.5535 1.9370 122DOPC H11B 7614 8.332 3.432 8.330 -1.8675 0.0615 -0.8072 122DOPC P 7615 8.093 3.627 8.491 0.0178 -0.2408 -0.0616 122DOPC O13 7616 8.168 3.751 8.473 0.5276 -0.5512 0.3109 122DOPC O14 7617 8.038 3.600 8.625 0.1194 0.3011 0.0601 122DOPC O12 7618 8.184 3.508 8.445 -0.2532 -0.5209 -0.4439 122DOPC O11 7619 7.965 3.621 8.392 0.0683 0.4253 0.0590 122DOPC C1 7620 7.889 3.502 8.394 0.5967 0.0582 -0.0912 122DOPC HA 7621 7.795 3.517 8.452 -2.0197 -1.5986 -3.5036 122DOPC HB 7622 7.942 3.415 8.439 1.3202 -1.4638 -3.5791 122DOPC C2 7623 7.847 3.470 8.246 0.4185 -0.6134 -0.0097 122DOPC HS 7624 7.769 3.391 8.236 -1.1479 0.7764 0.6447 122DOPC O21 7625 7.966 3.438 8.166 0.9117 0.0282 -0.3923 122DOPC C21 7626 8.015 3.321 8.181 -0.6039 0.6127 0.0348 122DOPC O22 7627 7.965 3.227 8.248 -0.5345 -0.5490 0.5684 122DOPC C22 7628 8.141 3.305 8.102 0.2673 -0.2850 0.5560 122DOPC H2R 7629 8.197 3.225 8.155 -1.0022 -0.4925 1.6483 122DOPC H2S 7630 8.200 3.400 8.107 -0.5884 0.4871 -2.2312 122DOPC C3 7631 7.784 3.600 8.184 0.2231 0.3920 0.0679 122DOPC HX 7632 7.847 3.691 8.191 -2.0669 2.2221 -1.4792 122DOPC HY 7633 7.697 3.629 8.247 -1.4725 2.7601 -3.0463 122DOPC O31 7634 7.744 3.586 8.044 0.9863 0.2347 0.0048 122DOPC C31 7635 7.812 3.648 7.949 0.1997 -0.8483 0.2487 122DOPC O32 7636 7.900 3.730 7.954 0.4379 -0.3180 0.3434 122DOPC C32 7637 7.738 3.608 7.821 -0.1460 0.1723 -0.0338 122DOPC H2X 7638 7.761 3.500 7.806 -1.6297 -0.1538 -0.0965 122DOPC H2Y 7639 7.632 3.633 7.840 -0.0619 0.7201 -0.2690 122DOPC C23 7640 8.125 3.270 7.959 0.1387 0.2945 -0.3043 122DOPC H3R 7641 8.064 3.178 7.946 0.2191 0.1962 0.0146 122DOPC H3S 7642 8.229 3.255 7.921 1.1012 0.0930 2.2191 122DOPC C24 7643 8.050 3.378 7.872 -0.2709 0.5543 0.2129 122DOPC H4R 7644 8.085 3.471 7.921 1.3239 -0.3059 0.7566 122DOPC H4S 7645 7.940 3.371 7.888 0.0195 -2.1365 1.5628 122DOPC C25 7646 8.086 3.390 7.724 0.1205 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1.6753 122DOPC H11S 7664 8.006 2.832 7.241 -0.4445 -0.5339 -2.6185 122DOPC C212 7665 8.011 2.903 7.043 0.7167 -0.4017 -0.4999 122DOPC H12R 7666 8.095 2.836 7.013 1.1977 -0.4927 0.9775 122DOPC H12S 7667 8.019 2.998 6.986 0.1568 -0.1964 -0.2433 122DOPC C213 7668 7.867 2.855 6.999 -0.3229 0.2469 0.2611 122DOPC H13R 7669 7.790 2.934 7.014 -0.3424 0.5038 -1.0653 122DOPC H13S 7670 7.839 2.775 7.071 -0.1807 1.5307 1.7934 122DOPC C214 7671 7.848 2.803 6.854 -1.0213 -0.3658 0.5912 122DOPC H14R 7672 7.878 2.882 6.782 -2.0853 -0.2978 0.2126 122DOPC H14S 7673 7.738 2.795 6.838 -1.3958 0.3072 2.5297 122DOPC C215 7674 7.908 2.670 6.823 0.4188 -0.3986 0.2284 122DOPC H15R 7675 7.883 2.591 6.898 -1.9831 -0.1169 -0.1857 122DOPC H15S 7676 8.019 2.669 6.816 0.7074 -0.1603 3.3729 122DOPC C216 7677 7.850 2.604 6.696 -0.1894 0.4040 0.4276 122DOPC H16R 7678 7.867 2.667 6.607 -1.7834 -1.5018 -1.3272 122DOPC H16S 7679 7.741 2.596 6.716 -0.0207 -0.3681 1.1058 122DOPC C217 7680 7.897 2.462 6.667 -0.5039 0.1536 0.4821 122DOPC H17R 7681 7.841 2.411 6.585 1.3637 1.0420 -1.4165 122DOPC H17S 7682 7.844 2.407 6.749 -1.2450 -0.2178 -0.2301 122DOPC C218 7683 8.047 2.437 6.668 0.0057 -0.1363 0.2672 122DOPC H18R 7684 8.099 2.471 6.760 -0.1436 -0.7799 0.5921 122DOPC H18S 7685 8.085 2.521 6.605 -0.8228 0.2924 0.3283 122DOPC H18T 7686 8.092 2.337 6.647 0.8527 0.5039 -1.1190 122DOPC C33 7687 7.779 3.695 7.698 0.7295 0.4543 0.7189 122DOPC H3X 7688 7.890 3.703 7.688 0.5546 1.3367 -0.9307 122DOPC H3Y 7689 7.730 3.794 7.709 -0.4838 0.0395 -0.7604 122DOPC C34 7690 7.718 3.635 7.564 -0.2095 0.0930 -0.4541 122DOPC H4X 7691 7.608 3.654 7.559 -0.1054 0.6250 -0.8270 122DOPC H4Y 7692 7.731 3.525 7.563 2.2848 0.3190 -1.9336 122DOPC C35 7693 7.769 3.706 7.442 -0.3202 -0.8931 0.3535 122DOPC H5X 7694 7.751 3.814 7.459 -2.1055 -1.1286 0.1668 122DOPC H5Y 7695 7.714 3.687 7.347 1.2262 2.8010 -1.4644 122DOPC C36 7696 7.917 3.673 7.412 -0.3513 0.3976 0.5836 122DOPC H6X 7697 7.983 3.709 7.494 0.7130 -1.3966 0.5782 122DOPC H6Y 7698 7.921 3.562 7.412 -1.8229 0.3212 0.4619 122DOPC C37 7699 7.965 3.748 7.289 -0.2746 0.3030 -0.5010 122DOPC H7X 7700 7.884 3.763 7.214 0.2025 0.0564 -1.0765 122DOPC H7Y 7701 7.983 3.853 7.319 0.4603 0.2033 -0.5688 122DOPC C38 7702 8.097 3.694 7.220 -0.1949 0.7300 0.1842 122DOPC H8X 7703 8.071 3.590 7.192 0.7567 0.3461 0.7195 122DOPC H8Y 7704 8.164 3.683 7.307 -0.8640 -0.5307 0.5624 122DOPC C39 7705 8.147 3.766 7.103 -0.1677 0.5003 0.2071 122DOPC H9X 7706 8.207 3.857 7.115 2.0696 -0.4699 -2.4211 122DOPC C310 7707 8.133 3.734 6.970 0.8699 0.1050 -0.3328 122DOPC H10X 7708 8.177 3.803 6.896 1.5253 0.2876 0.2202 122DOPC C311 7709 8.087 3.604 6.915 0.6870 0.0236 0.4583 122DOPC H11X 7710 8.055 3.526 6.987 -2.3190 0.9863 0.3104 122DOPC H11Y 7711 8.168 3.556 6.856 -0.4917 -3.1671 1.2246 122DOPC C312 7712 7.963 3.631 6.827 -0.8483 -0.4353 0.1016 122DOPC H12X 7713 7.959 3.720 6.760 -2.6702 -0.7422 -0.2554 122DOPC H12Y 7714 7.879 3.644 6.900 -0.3224 1.0235 0.4908 122DOPC C313 7715 7.925 3.508 6.745 0.3805 -0.0883 -0.4967 122DOPC H13X 7716 7.884 3.537 6.646 1.1391 -0.7604 -1.0188 122DOPC H13Y 7717 8.017 3.455 6.715 -0.1970 -0.2579 -2.0479 122DOPC C314 7718 7.826 3.417 6.809 0.1596 0.2282 0.7177 122DOPC H14X 7719 7.852 3.399 6.916 -3.9665 -0.2077 1.8206 122DOPC H14Y 7720 7.731 3.474 6.806 0.4557 0.6742 -1.2550 122DOPC C315 7721 7.809 3.275 6.743 0.3956 0.1975 0.2572 122DOPC H15X 7722 7.908 3.225 6.748 -0.8256 -2.5137 -0.6130 122DOPC H15Y 7723 7.786 3.271 6.634 1.8415 0.2980 -0.0674 122DOPC C316 7724 7.701 3.190 6.811 -0.2763 0.0903 0.2246 122DOPC H16X 7725 7.690 3.088 6.768 -1.5182 0.3845 -0.1763 122DOPC H16Y 7726 7.724 3.173 6.918 -0.7638 0.6393 0.4198 122DOPC C317 7727 7.563 3.242 6.796 -0.7101 0.1808 0.0505 122DOPC H17X 7728 7.556 3.332 6.860 0.2930 -2.0621 3.5706 122DOPC H17Y 7729 7.538 3.284 6.696 1.2853 0.1192 -0.5215 122DOPC C318 7730 7.453 3.144 6.832 0.2855 -0.3191 -0.6684 122DOPC H18X 7731 7.415 3.098 6.739 2.4764 -2.7256 -0.4824 122DOPC H18Y 7732 7.501 3.055 6.878 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4.863 8.277 -0.9439 0.9375 0.2993 123DOPC H2S 7768 8.554 5.001 8.182 0.0720 -0.8058 -0.1436 123DOPC C3 7769 8.412 5.379 8.395 0.1590 1.4861 -0.1471 123DOPC HX 7770 8.413 5.449 8.481 1.5314 -2.0493 2.9845 123DOPC HY 7771 8.304 5.355 8.382 0.1127 0.7464 1.3715 123DOPC O31 7772 8.472 5.441 8.281 -0.2212 -0.6220 -0.1245 123DOPC C31 7773 8.432 5.392 8.163 -0.1597 0.2425 0.2059 123DOPC O32 7774 8.355 5.308 8.137 0.1042 -0.3292 -0.1749 123DOPC C32 7775 8.498 5.486 8.061 -0.1196 -0.0284 0.6248 123DOPC H2X 7776 8.584 5.538 8.108 -0.8810 2.0130 -0.1029 123DOPC H2Y 7777 8.551 5.417 7.992 0.7943 -0.2669 1.5332 123DOPC C23 7778 8.354 4.939 8.123 0.5847 -0.4082 0.1085 123DOPC H3R 7779 8.325 5.038 8.082 3.3835 0.8430 0.8618 123DOPC H3S 7780 8.269 4.887 8.172 0.5949 0.5137 1.1381 123DOPC C24 7781 8.404 4.850 8.007 -0.6474 0.5329 0.1498 123DOPC H4R 7782 8.322 4.821 7.939 0.5213 -2.4273 -0.1610 123DOPC H4S 7783 8.442 4.761 8.062 1.9557 1.3585 -0.1485 123DOPC C25 7784 8.527 4.904 7.931 -0.1458 -0.1298 0.2944 123DOPC H5R 7785 8.542 4.844 7.838 -1.3988 0.2795 -0.1901 123DOPC H5S 7786 8.619 4.900 7.993 -1.6391 -0.4262 2.5935 123DOPC C26 7787 8.509 5.051 7.886 0.4529 0.8133 -0.1241 123DOPC H6R 7788 8.524 5.127 7.965 -2.1128 0.3643 0.9095 123DOPC H6S 7789 8.408 5.056 7.840 1.5341 -2.3026 -3.3512 123DOPC C27 7790 8.617 5.072 7.781 -0.0087 -0.3006 0.0818 123DOPC H7R 7791 8.598 5.007 7.693 -1.0730 0.8267 -0.5495 123DOPC H7S 7792 8.714 5.048 7.830 -1.1682 -0.3032 2.5588 123DOPC C28 7793 8.625 5.216 7.734 -0.2798 0.4315 0.1957 123DOPC H8R 7794 8.655 5.286 7.815 -1.8836 0.6377 0.6443 123DOPC H8S 7795 8.520 5.253 7.726 0.3147 2.0610 -0.4712 123DOPC C29 7796 8.699 5.248 7.605 -0.4760 0.4022 -0.0657 123DOPC H9R 7797 8.799 5.204 7.599 -1.1153 -1.1276 0.0717 123DOPC C210 7798 8.654 5.330 7.507 -0.5626 -0.4700 -0.3817 123DOPC H10R 7799 8.714 5.339 7.415 -0.6620 2.3073 -0.2574 123DOPC C211 7800 8.518 5.402 7.503 0.9400 -0.4952 0.5797 123DOPC H11R 7801 8.533 5.487 7.432 -0.4998 0.9996 1.9658 123DOPC H11S 7802 8.496 5.459 7.596 1.0212 -0.8737 0.8316 123DOPC C212 7803 8.409 5.314 7.469 -0.4245 -0.4649 -0.2241 123DOPC H12R 7804 8.398 5.216 7.519 -0.9976 -0.3627 -0.1481 123DOPC H12S 7805 8.431 5.264 7.372 4.3359 -2.4464 1.5621 123DOPC C213 7806 8.272 5.383 7.460 -0.3941 -0.7744 -0.0473 123DOPC H13R 7807 8.286 5.468 7.390 -0.8347 -0.1832 0.5815 123DOPC H13S 7808 8.240 5.429 7.556 -0.2403 -0.0203 -0.3485 123DOPC C214 7809 8.156 5.302 7.397 0.5742 -0.2040 -1.1985 123DOPC H14R 7810 8.136 5.223 7.472 -0.0135 2.2513 1.4068 123DOPC H14S 7811 8.183 5.242 7.307 -1.5764 0.1529 -2.1410 123DOPC C215 7812 8.023 5.376 7.373 -0.6907 -0.1027 0.5494 123DOPC H15R 7813 8.057 5.460 7.310 2.0622 -0.8980 0.8462 123DOPC H15S 7814 7.982 5.396 7.474 -3.2641 -1.0975 -0.1894 123DOPC C216 7815 7.912 5.303 7.293 0.2447 0.2001 0.2696 123DOPC H16R 7816 7.820 5.361 7.310 1.0562 1.2347 1.2225 123DOPC H16S 7817 7.899 5.202 7.339 0.9231 -0.3719 -0.7512 123DOPC C217 7818 7.935 5.300 7.141 0.4033 -0.0880 -0.0960 123DOPC H17R 7819 7.872 5.226 7.087 0.2833 -0.3665 0.4104 123DOPC H17S 7820 8.037 5.263 7.120 -0.3526 -1.0005 -2.3636 123DOPC C218 7821 7.920 5.433 7.071 0.4143 -0.4700 -0.5368 123DOPC H18R 7822 7.998 5.494 7.120 1.9162 -2.9870 0.3491 123DOPC H18S 7823 7.816 5.471 7.078 1.2488 1.7195 1.0745 123DOPC H18T 7824 7.955 5.420 6.966 1.9587 0.1267 -0.1169 123DOPC C33 7825 8.403 5.584 7.990 0.4615 0.0412 1.0708 123DOPC H3X 7826 8.369 5.672 8.049 3.4198 1.5902 0.6568 123DOPC H3Y 7827 8.313 5.526 7.963 0.7615 0.2645 -0.4885 123DOPC C34 7828 8.462 5.625 7.856 0.5643 -0.5763 0.6508 123DOPC H4X 7829 8.420 5.722 7.824 -0.2277 -0.8445 0.8693 123DOPC H4Y 7830 8.435 5.540 7.790 -0.8448 -0.2226 0.7458 123DOPC C35 7831 8.614 5.648 7.851 0.0808 0.0080 0.3231 123DOPC H5X 7832 8.676 5.564 7.888 0.0952 0.0671 0.4337 123DOPC H5Y 7833 8.637 5.727 7.926 -1.9587 -0.6438 1.7343 123DOPC C36 7834 8.679 5.711 7.724 0.5224 0.7070 0.7833 123DOPC H6X 7835 8.760 5.780 7.758 1.3753 0.6054 -0.9386 123DOPC H6Y 7836 8.719 5.622 7.671 -0.8654 1.4317 -1.6050 123DOPC C37 7837 8.587 5.804 7.634 0.5274 -0.0700 -0.4888 123DOPC H7X 7838 8.499 5.745 7.601 -0.8318 0.8689 1.2621 123DOPC H7Y 7839 8.544 5.883 7.700 -1.3141 -1.1913 -0.2631 123DOPC C38 7840 8.653 5.870 7.519 -0.4343 0.0480 0.0452 123DOPC H8X 7841 8.702 5.790 7.460 2.0760 1.8295 -0.4355 123DOPC H8Y 7842 8.733 5.942 7.548 1.4850 -1.6183 -0.8745 123DOPC C39 7843 8.555 5.942 7.437 0.2537 -1.2947 0.7457 123DOPC H9X 7844 8.550 6.051 7.449 1.6425 -1.1608 0.3547 123DOPC C310 7845 8.474 5.892 7.336 -0.0736 0.3013 -0.2806 123DOPC H10X 7846 8.396 5.959 7.296 1.2351 1.3716 -1.0909 123DOPC C311 7847 8.479 5.749 7.291 0.5117 0.1519 -0.3956 123DOPC H11X 7848 8.381 5.716 7.250 0.2997 0.7847 -0.4045 123DOPC H11Y 7849 8.505 5.688 7.380 0.1598 -1.8430 -1.6026 123DOPC C312 7850 8.587 5.725 7.182 -0.0229 -0.3621 0.0230 123DOPC H12X 7851 8.679 5.783 7.206 0.3726 -0.1874 -1.7546 123DOPC H12Y 7852 8.549 5.772 7.088 1.5082 3.2676 1.0299 123DOPC C313 7853 8.615 5.573 7.167 -0.1120 0.4520 -0.7970 123DOPC H13X 7854 8.673 5.539 7.255 -2.1802 0.9767 0.8626 123DOPC H13Y 7855 8.522 5.512 7.159 0.8497 -1.4346 1.0843 123DOPC C314 7856 8.692 5.534 7.044 0.4161 0.4737 -0.7728 123DOPC H14X 7857 8.790 5.584 7.061 0.9266 -1.5446 3.5168 123DOPC H14Y 7858 8.711 5.425 7.040 0.1598 0.3528 0.6011 123DOPC C315 7859 8.618 5.572 6.914 -0.7088 0.1273 -0.2008 123DOPC H15X 7860 8.594 5.679 6.893 -2.6214 -0.7711 -3.3461 123DOPC H15Y 7861 8.519 5.523 6.923 -1.7097 2.3089 1.8434 123DOPC C316 7862 8.696 5.513 6.791 -0.3686 -0.0134 -0.2570 123DOPC H16X 7863 8.786 5.577 6.780 -0.1935 -0.4389 -1.5752 123DOPC H16Y 7864 8.722 5.406 6.803 -1.2419 -0.4090 -1.6649 123DOPC C317 7865 8.610 5.505 6.671 -0.5871 0.4475 0.1617 123DOPC H17X 7866 8.672 5.487 6.580 -0.7687 -1.2941 0.3426 123DOPC H17Y 7867 8.550 5.413 6.688 -0.0237 0.2631 1.1842 123DOPC C318 7868 8.512 5.617 6.641 -0.5224 -0.3423 0.4860 123DOPC H18X 7869 8.555 5.719 6.631 -2.9956 0.8837 1.5662 123DOPC H18Y 7870 8.459 5.592 6.546 -2.2746 -0.2742 1.4116 123DOPC H18Z 7871 8.433 5.625 6.718 -2.0152 0.9326 -1.1111 124DOPC N 7872 3.043 2.781 8.993 0.7906 -0.2662 -0.5532 124DOPC C12 7873 2.937 2.717 8.902 -0.0028 0.6234 -0.3325 124DOPC H12A 7874 2.900 2.790 8.831 -0.3124 0.1451 -0.6673 124DOPC H12B 7875 2.855 2.683 8.964 0.2195 0.6774 -0.0055 124DOPC C13 7876 3.151 2.817 8.898 0.3568 -0.9972 0.1049 124DOPC H13A 7877 3.207 2.730 8.865 -1.4761 -1.3933 -2.2005 124DOPC H13B 7878 3.103 2.862 8.812 -0.7359 1.6319 1.9739 124DOPC H13C 7879 3.217 2.887 8.946 0.1314 -1.0130 0.4385 124DOPC C14 7880 3.098 2.679 9.091 -0.5524 -0.6884 -0.5780 124DOPC H14A 7881 3.091 2.577 9.056 1.3000 -1.0219 -0.0781 124DOPC H14B 7882 3.202 2.695 9.118 -0.9974 -1.1854 1.5754 124DOPC H14C 7883 3.045 2.691 9.184 0.2225 -0.9897 -0.0876 124DOPC C15 7884 2.985 2.898 9.072 -0.8578 0.6248 -0.2687 124DOPC H15A 7885 2.896 2.866 9.124 0.0999 -0.0940 0.9904 124DOPC H15B 7886 2.970 2.982 9.007 3.8540 1.6636 -0.3290 124DOPC H15C 7887 3.054 2.926 9.150 -0.8436 -2.1595 0.8580 124DOPC C11 7888 2.967 2.587 8.823 0.4191 -0.9120 -0.2497 124DOPC H11A 7889 3.034 2.597 8.735 0.5397 -0.6601 -0.1306 124DOPC H11B 7890 3.012 2.515 8.895 2.5023 1.4007 0.9592 124DOPC P 7891 2.751 2.565 8.667 0.2229 0.4709 -0.4438 124DOPC O13 7892 2.787 2.703 8.623 -0.4742 -0.3073 0.8506 124DOPC O14 7893 2.606 2.544 8.697 -0.7296 -0.2560 -0.3538 124DOPC O12 7894 2.836 2.540 8.794 -0.3555 0.4613 -0.6026 124DOPC O11 7895 2.804 2.451 8.566 -0.0963 -0.3572 -0.5434 124DOPC C1 7896 2.930 2.469 8.497 -0.0682 0.8399 0.5398 124DOPC HA 7897 2.974 2.372 8.466 0.3094 0.9239 0.8092 124DOPC HB 7898 3.014 2.483 8.568 0.7675 -1.0852 0.0139 124DOPC C2 7899 2.934 2.573 8.381 -0.3106 -0.7433 -0.2537 124DOPC HS 7900 2.856 2.650 8.400 3.4048 3.3200 -0.0354 124DOPC O21 7901 2.912 2.503 8.258 0.1212 -0.4054 -0.2935 124DOPC C21 7902 2.780 2.499 8.221 0.2482 0.5077 -0.2228 124DOPC O22 7903 2.690 2.554 8.277 0.0526 -0.1395 -0.1275 124DOPC C22 7904 2.758 2.416 8.103 0.1743 0.4624 0.4563 124DOPC H2R 7905 2.819 2.323 8.098 -0.4369 0.0813 -0.3296 124DOPC H2S 7906 2.778 2.477 8.012 0.0211 3.0332 2.0607 124DOPC C3 7907 3.072 2.650 8.377 0.0191 0.1593 -0.4883 124DOPC HX 7908 3.147 2.568 8.384 1.0751 0.8201 -2.9401 124DOPC HY 7909 3.074 2.706 8.473 0.1308 -3.0729 1.5420 124DOPC O31 7910 3.090 2.734 8.266 0.3981 0.1726 -0.2476 124DOPC C31 7911 3.205 2.711 8.191 -0.6117 0.6258 0.1657 124DOPC O32 7912 3.293 2.627 8.205 0.2859 -0.0128 -0.4476 124DOPC C32 7913 3.186 2.794 8.064 -0.2836 -0.1105 0.7676 124DOPC H2X 7914 3.106 2.735 8.014 -0.1781 -0.2045 0.7092 124DOPC H2Y 7915 3.142 2.893 8.089 -0.9654 0.7226 -3.0530 124DOPC C23 7916 2.607 2.372 8.097 0.7751 0.2696 -0.1040 124DOPC H3R 7917 2.550 2.466 8.112 -0.2617 -0.4896 0.9043 124DOPC H3S 7918 2.587 2.303 8.182 -0.8940 -1.5175 -1.8652 124DOPC C24 7919 2.562 2.293 7.967 0.4781 0.3129 0.3686 124DOPC H4R 7920 2.462 2.249 7.987 0.5126 0.1757 0.2371 124DOPC H4S 7921 2.636 2.211 7.954 0.8285 0.8440 -1.2225 124DOPC C25 7922 2.565 2.389 7.836 0.4907 0.8367 -0.4475 124DOPC H5R 7923 2.653 2.455 7.846 -0.1299 1.7270 -0.7409 124DOPC H5S 7924 2.476 2.455 7.844 0.0825 0.2762 -0.3381 124DOPC C26 7925 2.575 2.301 7.708 0.1102 -0.8148 0.6061 124DOPC H6R 7926 2.488 2.233 7.692 -1.6114 0.8865 2.3327 124DOPC H6S 7927 2.668 2.240 7.717 0.3234 -0.7531 -0.8416 124DOPC C27 7928 2.603 2.395 7.589 -0.0245 -0.9161 -0.1642 124DOPC H7R 7929 2.706 2.436 7.591 -0.3065 -0.1691 -0.5495 124DOPC H7S 7930 2.533 2.482 7.589 1.1677 0.0916 1.3544 124DOPC C28 7931 2.596 2.322 7.452 0.6594 -0.3410 0.7983 124DOPC H8R 7932 2.496 2.275 7.438 0.4499 0.6483 -1.4621 124DOPC H8S 7933 2.670 2.238 7.450 -1.7078 -2.5637 -0.9041 124DOPC C29 7934 2.626 2.417 7.346 0.5750 -0.0537 0.8476 124DOPC H9R 7935 2.567 2.509 7.359 1.6827 0.5449 1.8967 124DOPC C210 7936 2.722 2.407 7.255 -0.7792 0.3132 -0.3667 124DOPC H10R 7937 2.738 2.502 7.202 1.7046 0.4902 0.5698 124DOPC C211 7938 2.826 2.304 7.230 -0.0246 0.7286 0.6297 124DOPC H11R 7939 2.861 2.253 7.323 -0.1515 -0.0855 0.2421 124DOPC H11S 7940 2.920 2.361 7.215 -0.2387 0.7770 -0.5616 124DOPC C212 7941 2.812 2.217 7.107 0.1597 -0.3398 0.7904 124DOPC H12R 7942 2.781 2.278 7.020 -0.6137 1.6835 2.3900 124DOPC H12S 7943 2.728 2.146 7.119 -1.2797 0.3195 -3.7698 124DOPC C213 7944 2.942 2.148 7.060 0.1891 -0.1413 -0.4594 124DOPC H13R 7945 3.001 2.119 7.149 -0.8279 -0.1517 0.2258 124DOPC H13S 7946 3.003 2.234 7.026 0.7924 -1.0170 -1.6834 124DOPC C214 7947 2.931 2.041 6.953 -0.2532 0.1661 0.7898 124DOPC H14R 7948 2.853 1.971 6.989 -0.2551 0.6574 1.7758 124DOPC H14S 7949 3.023 1.979 6.944 -0.3176 0.2930 -1.2330 124DOPC C215 7950 2.897 2.095 6.812 -0.3338 -0.2875 -0.4439 124DOPC H15R 7951 2.822 2.175 6.831 1.2206 0.9406 0.7947 124DOPC H15S 7952 2.857 2.013 6.749 -2.6353 0.3926 0.0354 124DOPC C216 7953 3.025 2.146 6.738 -0.0891 -0.4854 0.3359 124DOPC H16R 7954 3.107 2.072 6.725 -0.8967 -1.4829 0.7733 124DOPC H16S 7955 3.054 2.237 6.793 1.1048 -0.5344 -0.1882 124DOPC C217 7956 2.993 2.187 6.597 0.2875 -0.1613 1.0458 124DOPC H17R 7957 2.952 2.290 6.587 -1.9513 -1.1940 -1.6563 124DOPC H17S 7958 2.918 2.116 6.557 -2.8614 3.1839 0.4703 124DOPC C218 7959 3.104 2.166 6.494 0.6719 0.7955 0.1924 124DOPC H18R 7960 3.135 2.060 6.485 1.1383 0.9351 0.0730 124DOPC H18S 7961 3.201 2.219 6.512 1.9621 -1.4997 0.3941 124DOPC H18T 7962 3.063 2.191 6.394 -1.4367 -0.5018 0.6900 124DOPC C33 7963 3.308 2.792 7.961 0.4832 0.1206 -0.3901 124DOPC H3X 7964 3.309 2.688 7.922 -1.5605 0.2637 -0.9463 124DOPC H3Y 7965 3.404 2.808 8.015 1.5296 -1.0860 -1.8131 124DOPC C34 7966 3.294 2.891 7.844 0.1913 0.1883 -0.3698 124DOPC H4X 7967 3.363 2.879 7.758 -1.4702 1.9996 -2.0408 124DOPC H4Y 7968 3.326 2.984 7.896 -0.5322 -0.3552 1.1229 124DOPC C35 7969 3.151 2.914 7.794 0.3856 -0.1274 -0.0449 124DOPC H5X 7970 3.084 2.941 7.879 -0.1538 -0.1544 -0.4599 124DOPC H5Y 7971 3.115 2.823 7.741 0.7001 0.4592 -1.3018 124DOPC C36 7972 3.147 3.017 7.681 -0.7850 0.4302 0.4042 124DOPC H6X 7973 3.211 3.103 7.710 0.3846 -0.0605 -0.6279 124DOPC H6Y 7974 3.189 2.977 7.586 -2.0209 1.5581 -0.6514 124DOPC C37 7975 2.999 3.066 7.657 -0.2339 -0.0720 0.4855 124DOPC H7X 7976 2.943 2.977 7.620 -0.9944 -0.0929 1.6401 124DOPC H7Y 7977 2.960 3.095 7.757 2.0209 1.7933 0.9132 124DOPC C38 7978 2.992 3.187 7.562 -0.8786 -0.1923 1.2056 124DOPC H8X 7979 3.049 3.272 7.606 0.9773 0.3443 -1.9394 124DOPC H8Y 7980 2.889 3.227 7.560 0.1847 2.7769 0.6032 124DOPC C39 7981 3.041 3.150 7.427 -0.4890 -0.1604 0.3357 124DOPC H9X 7982 3.143 3.108 7.425 -0.6027 -0.4602 0.8075 124DOPC C310 7983 2.986 3.194 7.313 -0.1462 0.2566 -0.9103 124DOPC H10X 7984 3.006 3.145 7.217 -0.4226 1.0514 -1.3796 124DOPC C311 7985 2.871 3.283 7.310 -0.0074 0.4752 -0.9056 124DOPC H11X 7986 2.892 3.367 7.380 -0.9545 -0.8195 1.0260 124DOPC H11Y 7987 2.795 3.217 7.357 1.6569 -2.3162 -1.8614 124DOPC C312 7988 2.809 3.332 7.183 -0.1006 -0.1686 0.4555 124DOPC H12X 7989 2.791 3.260 7.099 -0.3430 2.2409 -1.6871 124DOPC H12Y 7990 2.887 3.395 7.135 -1.5435 -0.3610 -2.3391 124DOPC C313 7991 2.687 3.418 7.208 -0.3041 -0.0871 0.0065 124DOPC H13X 7992 2.699 3.490 7.292 0.9067 2.2181 -2.0222 124DOPC H13Y 7993 2.669 3.484 7.120 -1.2330 0.5352 0.6447 124DOPC C314 7994 2.561 3.339 7.229 -0.8671 -0.6593 0.2688 124DOPC H14X 7995 2.545 3.274 7.140 -0.7772 1.2404 -1.1859 124DOPC H14Y 7996 2.577 3.264 7.310 1.6771 -0.0466 0.3862 124DOPC C315 7997 2.443 3.435 7.246 0.1644 -0.7680 0.5267 124DOPC H15X 7998 2.440 3.499 7.155 1.6250 -0.9950 0.2887 124DOPC H15Y 7999 2.472 3.502 7.329 0.8101 -0.5570 0.1454 124DOPC C316 8000 2.320 3.366 7.276 0.2230 -0.1400 0.6131 124DOPC H16X 8001 2.280 3.309 7.190 -1.0704 -0.6062 1.4902 124DOPC H16Y 8002 2.325 3.287 7.354 2.6321 -1.9294 -1.2086 124DOPC C317 8003 2.214 3.467 7.307 -0.0564 -0.2303 -0.3049 124DOPC H17X 8004 2.236 3.499 7.411 -0.6750 2.4130 -0.9034 124DOPC H17Y 8005 2.215 3.557 7.241 2.6613 1.8344 2.2793 124DOPC C318 8006 2.077 3.402 7.308 -0.1490 0.1761 0.9810 124DOPC H18X 8007 2.051 3.365 7.207 -0.3698 -0.7865 1.3801 124DOPC H18Y 8008 2.084 3.303 7.356 3.0621 -1.8793 -3.0508 124DOPC H18Z 8009 2.002 3.455 7.371 2.1096 3.0215 1.5488 125DOPC N 8010 5.769 1.800 8.868 -0.4311 -0.1630 -0.0841 125DOPC C12 8011 5.826 1.937 8.875 -0.4618 -0.1723 0.2267 125DOPC H12A 8012 5.759 2.017 8.848 -0.3294 -0.5635 -1.3553 125DOPC H12B 8013 5.902 1.944 8.798 1.7592 0.1580 2.3059 125DOPC C13 8014 5.873 1.704 8.914 0.8413 -0.0871 -0.5079 125DOPC H13A 8015 5.907 1.717 9.015 -0.8827 -0.6737 0.1790 125DOPC H13B 8016 5.845 1.601 8.900 2.2790 -0.4462 -0.8515 125DOPC H13C 8017 5.964 1.727 8.861 -0.0161 1.8517 -1.2360 125DOPC C14 8018 5.719 1.773 8.732 0.0860 0.3536 0.3995 125DOPC H14A 8019 5.801 1.766 8.662 1.1805 -1.7437 1.7800 125DOPC H14B 8020 5.648 1.692 8.738 1.8359 -1.2410 0.5980 125DOPC H14C 8021 5.664 1.856 8.691 -1.2933 0.1761 1.8129 125DOPC C15 8022 5.650 1.787 8.960 0.9459 0.0635 -0.3676 125DOPC H15A 8023 5.617 1.684 8.961 -2.3128 1.0018 0.0234 125DOPC H15B 8024 5.569 1.848 8.924 -0.6361 -1.6613 0.0703 125DOPC H15C 8025 5.676 1.814 9.061 1.3196 -1.7460 0.0692 125DOPC C11 8026 5.903 1.972 9.009 0.5811 0.1089 0.1282 125DOPC H11A 8027 5.904 2.082 9.025 -0.0285 -0.0020 1.0534 125DOPC H11B 8028 5.854 1.937 9.103 1.6972 -1.0258 0.3216 125DOPC P 8029 6.151 1.965 8.923 -0.3206 0.3642 0.1336 125DOPC O13 8030 6.269 1.878 8.938 -0.7404 -0.4753 0.1660 125DOPC O14 8031 6.181 2.104 8.951 0.3584 0.0396 -0.4314 125DOPC O12 8032 6.035 1.920 9.019 -0.1126 -0.1741 0.1488 125DOPC O11 8033 6.085 1.954 8.776 -0.0144 -0.2166 -0.0087 125DOPC C1 8034 6.176 2.006 8.676 -0.1162 -0.8349 0.2101 125DOPC HA 8035 6.278 1.963 8.680 -0.6828 -2.2513 -0.0999 125DOPC HB 8036 6.185 2.116 8.660 -2.3711 -0.9151 -2.3363 125DOPC C2 8037 6.129 1.947 8.543 0.3036 -0.3094 -0.4733 125DOPC HS 8038 6.209 1.972 8.470 1.4349 -0.5352 0.6495 125DOPC O21 8039 5.999 2.001 8.496 -0.1359 0.1886 -0.1863 125DOPC C21 8040 6.004 2.121 8.454 -0.5154 -0.5306 -0.4138 125DOPC O22 8041 6.096 2.198 8.448 -0.6923 0.0076 0.6505 125DOPC C22 8042 5.873 2.155 8.385 0.3621 -0.3127 -0.2647 125DOPC H2R 8043 5.826 2.235 8.446 1.9612 0.7270 -0.3410 125DOPC H2S 8044 5.808 2.067 8.370 -1.1798 0.2740 2.2820 125DOPC C3 8045 6.113 1.795 8.557 -0.5998 -0.2133 -0.1262 125DOPC HX 8046 6.025 1.773 8.621 -1.6658 1.3600 -0.9729 125DOPC HY 8047 6.199 1.759 8.617 -0.4478 2.8731 1.7446 125DOPC O31 8048 6.103 1.714 8.430 0.3149 0.1142 -0.6526 125DOPC C31 8049 5.981 1.683 8.393 0.5031 -0.8659 -0.0571 125DOPC O32 8050 5.877 1.718 8.450 -0.5393 -0.0914 0.9613 125DOPC C32 8051 5.979 1.614 8.259 0.2022 0.3050 0.4162 125DOPC H2X 8052 6.039 1.522 8.276 1.4158 0.8532 -0.7682 125DOPC H2Y 8053 5.875 1.581 8.237 -0.3468 0.8217 2.0969 125DOPC C23 8054 5.895 2.219 8.252 0.0074 0.0228 -0.7273 125DOPC H3R 8055 5.971 2.298 8.235 -0.0697 0.0154 -1.1139 125DOPC H3S 8056 5.797 2.269 8.239 -0.3316 0.1095 1.6587 125DOPC C24 8057 5.895 2.112 8.131 -0.4082 -0.1134 0.2479 125DOPC H4R 8058 5.814 2.042 8.160 -0.8649 0.2798 -0.0662 125DOPC H4S 8059 5.987 2.050 8.125 -0.7949 -0.7806 0.9716 125DOPC C25 8060 5.851 2.172 8.004 0.1783 0.0807 0.0706 125DOPC H5R 8061 5.926 2.246 7.970 -0.8463 1.0526 -0.1604 125DOPC H5S 8062 5.755 2.228 8.015 1.1216 1.8597 -0.4233 125DOPC C26 8063 5.839 2.072 7.884 0.8233 0.1737 -0.3078 125DOPC H6R 8064 5.759 2.006 7.923 1.7367 -2.1712 -2.1246 125DOPC H6S 8065 5.938 2.022 7.878 1.1104 0.6270 0.5257 125DOPC C27 8066 5.790 2.135 7.750 0.3620 0.3661 0.6235 125DOPC H7R 8067 5.850 2.228 7.748 -0.2990 0.8012 0.8769 125DOPC H7S 8068 5.684 2.166 7.765 -0.8296 -1.3340 -3.0645 125DOPC C28 8069 5.809 2.056 7.619 -0.0069 -0.2477 0.2499 125DOPC H8R 8070 5.731 2.086 7.545 -1.4564 -1.3329 1.2813 125DOPC H8S 8071 5.789 1.953 7.654 -0.7088 -0.2312 -0.0823 125DOPC C29 8072 5.941 2.088 7.559 -0.9331 0.4409 0.3467 125DOPC H9R 8073 6.009 2.002 7.550 -1.5506 -0.0436 0.2787 125DOPC C210 8074 5.970 2.198 7.486 0.5746 0.1412 -0.4199 125DOPC H10R 8075 6.078 2.209 7.469 1.2294 -2.2099 1.5865 125DOPC C211 8076 5.900 2.329 7.482 0.0959 -0.4466 0.0353 125DOPC H11R 8077 5.961 2.417 7.512 -1.3113 0.4647 0.3099 125DOPC H11S 8078 5.808 2.326 7.544 0.5953 -1.3067 0.7623 125DOPC C212 8079 5.864 2.367 7.338 -0.6575 0.0418 -0.9291 125DOPC H12R 8080 5.821 2.469 7.332 -0.2553 0.4002 1.3328 125DOPC H12S 8081 5.788 2.294 7.302 -1.1754 0.6320 -1.0552 125DOPC C213 8082 5.983 2.365 7.242 -0.1093 -0.6689 -0.7176 125DOPC H13R 8083 6.016 2.259 7.238 0.3024 -0.7107 1.8249 125DOPC H13S 8084 6.069 2.414 7.292 1.6884 -0.8710 -3.4431 125DOPC C214 8085 5.955 2.427 7.104 0.4307 0.5477 -0.2241 125DOPC H14R 8086 6.054 2.420 7.054 0.3649 -2.6482 -0.1578 125DOPC H14S 8087 5.923 2.532 7.115 0.9114 0.7740 -0.9170 125DOPC C215 8088 5.849 2.344 7.028 1.1470 0.5011 0.3393 125DOPC H15R 8089 5.754 2.351 7.086 -1.2121 0.1592 -3.1577 125DOPC H15S 8090 5.883 2.239 7.018 2.0645 0.7226 0.9304 125DOPC C216 8091 5.816 2.395 6.890 0.2504 -0.2831 0.5368 125DOPC H16R 8092 5.760 2.314 6.839 0.0539 0.2666 -0.1512 125DOPC H16S 8093 5.914 2.403 6.838 0.3181 0.4564 0.7688 125DOPC C217 8094 5.741 2.525 6.902 0.2546 0.8518 0.0425 125DOPC H17R 8095 5.813 2.603 6.933 0.1464 1.2884 -0.7670 125DOPC H17S 8096 5.653 2.520 6.969 0.2984 0.5283 0.0793 125DOPC C218 8097 5.700 2.580 6.757 -0.4534 0.6648 0.0194 125DOPC H18R 8098 5.787 2.631 6.710 -1.5189 2.2594 -0.3179 125DOPC H18S 8099 5.617 2.653 6.768 -1.4246 -0.2922 -0.8187 125DOPC H18T 8100 5.668 2.497 6.692 -0.9694 1.4331 -0.7311 125DOPC C33 8101 6.040 1.699 8.144 0.0671 1.1078 -0.6098 125DOPC H3X 8102 6.150 1.700 8.160 -0.1486 1.0205 1.0673 125DOPC H3Y 8103 5.991 1.798 8.149 0.1485 1.2826 -2.4869 125DOPC C34 8104 6.015 1.636 8.005 -0.6397 -0.5899 0.8260 125DOPC H4X 8105 5.904 1.624 8.001 -0.5340 -2.9754 2.6980 125DOPC H4Y 8106 6.060 1.535 8.001 0.4900 -0.1029 0.9295 125DOPC C35 8107 6.069 1.724 7.888 0.5956 0.3321 -0.3794 125DOPC H5X 8108 6.042 1.831 7.895 -0.7704 -0.0082 -0.2649 125DOPC H5Y 8109 6.026 1.678 7.796 0.5365 -1.3652 0.4592 125DOPC C36 8110 6.223 1.712 7.877 -0.8110 -0.7044 -0.2529 125DOPC H6X 8111 6.272 1.732 7.975 1.9110 0.7674 -1.8004 125DOPC H6Y 8112 6.245 1.606 7.851 1.3746 -0.0194 -1.4095 125DOPC C37 8113 6.279 1.811 7.771 -0.7169 -0.6094 0.2455 125DOPC H7X 8114 6.250 1.914 7.799 1.8448 0.3334 -0.3305 125DOPC H7Y 8115 6.388 1.806 7.792 -0.8717 -0.7233 1.0768 125DOPC C38 8116 6.249 1.775 7.620 0.2457 -0.1205 0.5154 125DOPC H8X 8117 6.152 1.722 7.619 1.1206 -1.7904 1.0426 125DOPC H8Y 8118 6.326 1.698 7.595 0.5495 0.4704 -0.4235 125DOPC C39 8119 6.238 1.888 7.517 -0.1022 0.1533 0.0966 125DOPC H9X 8120 6.263 1.991 7.548 -0.4428 0.8239 -1.6980 125DOPC C310 8121 6.199 1.882 7.387 0.3426 0.3389 0.0137 125DOPC H10X 8122 6.189 1.974 7.327 0.8047 -0.9885 -2.2021 125DOPC C311 8123 6.169 1.758 7.303 -0.7991 -0.6537 -0.8583 125DOPC H11X 8124 6.061 1.751 7.279 -1.5680 2.8736 0.9195 125DOPC H11Y 8125 6.198 1.659 7.344 1.2582 -1.0784 -3.1449 125DOPC C312 8126 6.222 1.753 7.159 -0.0196 0.4971 -0.3604 125DOPC H12X 8127 6.331 1.730 7.160 -0.3038 -1.0145 -0.9369 125DOPC H12Y 8128 6.210 1.840 7.092 -0.8436 0.3441 -0.4219 125DOPC C313 8129 6.154 1.638 7.082 1.0700 -0.3869 0.0407 125DOPC H13X 8130 6.161 1.542 7.136 1.2342 -0.6050 -0.3598 125DOPC H13Y 8131 6.049 1.672 7.066 1.3755 0.1995 -0.8502 125DOPC C314 8132 6.209 1.625 6.939 -1.1358 -0.3124 0.3320 125DOPC H14X 8133 6.181 1.716 6.883 -0.8677 0.0647 0.8026 125DOPC H14Y 8134 6.317 1.645 6.954 -1.2577 0.9915 -0.4480 125DOPC C315 8135 6.161 1.508 6.861 -0.3745 0.4867 0.3664 125DOPC H15X 8136 6.185 1.519 6.753 2.5001 -1.9924 0.6043 125DOPC H15Y 8137 6.052 1.521 6.873 -0.3129 1.3552 0.0244 125DOPC C316 8138 6.216 1.378 6.904 0.2577 0.0360 -0.7348 125DOPC H16X 8139 6.320 1.355 6.874 0.9960 -0.3906 1.8509 125DOPC H16Y 8140 6.192 1.355 7.010 -3.0939 -0.4282 -1.4789 125DOPC C317 8141 6.124 1.269 6.846 -0.1796 0.4548 -0.0503 125DOPC H17X 8142 6.017 1.292 6.869 -0.1770 1.8866 -1.3023 125DOPC H17Y 8143 6.126 1.269 6.735 -0.2487 -1.5492 -0.0778 125DOPC C318 8144 6.156 1.134 6.895 0.8170 -0.5166 0.3336 125DOPC H18X 8145 6.123 1.114 6.999 -1.3263 0.0422 -0.1797 125DOPC H18Y 8146 6.102 1.065 6.827 0.8259 -1.6149 1.4102 125DOPC H18Z 8147 6.263 1.105 6.887 0.5694 -2.3143 2.5576 126DOPC N 8148 4.566 2.464 8.744 1.0611 -0.3092 0.8219 126DOPC C12 8149 4.632 2.423 8.615 -0.7710 -0.2623 -1.0406 126DOPC H12A 8150 4.735 2.455 8.616 -0.0625 -2.1653 -3.0216 126DOPC H12B 8151 4.582 2.465 8.529 -0.2070 1.2707 -0.6490 126DOPC C13 8152 4.514 2.604 8.720 0.8732 -0.0476 -0.0260 126DOPC H13A 8153 4.448 2.613 8.636 -0.5766 -0.1899 1.0656 126DOPC H13B 8154 4.459 2.636 8.807 0.5117 -0.6379 -0.0299 126DOPC H13C 8155 4.593 2.675 8.701 0.8715 -0.3715 -1.3219 126DOPC C14 8156 4.659 2.453 8.854 0.3826 -0.2523 0.1273 126DOPC H14A 8157 4.740 2.523 8.840 1.7715 -1.7887 0.1845 126DOPC H14B 8158 4.605 2.454 8.948 0.1173 -0.3502 -0.0207 126DOPC H14C 8159 4.698 2.354 8.842 0.6473 -0.1900 0.4475 126DOPC C15 8160 4.445 2.380 8.767 0.2139 -0.1288 0.3665 126DOPC H15A 8161 4.384 2.368 8.678 2.6779 1.0755 -1.5881 126DOPC H15B 8162 4.386 2.419 8.849 0.5071 3.1536 -0.8230 126DOPC H15C 8163 4.475 2.282 8.801 -1.1998 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8181 4.682 1.518 8.191 -0.3503 -0.0613 -0.1933 126DOPC H2S 8182 4.750 1.680 8.166 -0.1291 0.6430 0.3948 126DOPC C3 8183 4.460 1.808 8.532 -0.2794 0.0760 -0.1986 126DOPC HX 8184 4.429 1.806 8.639 2.8878 -0.4323 0.8349 126DOPC HY 8185 4.398 1.725 8.491 0.3141 -0.3252 -0.2908 126DOPC O31 8186 4.421 1.935 8.473 0.0350 0.4497 0.0769 126DOPC C31 8187 4.341 1.928 8.369 -0.5182 -0.2389 -0.1875 126DOPC O32 8188 4.289 1.825 8.330 0.4022 -0.2250 0.2554 126DOPC C32 8189 4.336 2.064 8.298 0.2039 0.0144 0.2515 126DOPC H2X 8190 4.231 2.069 8.260 -0.3216 -2.4809 1.2153 126DOPC H2Y 8191 4.357 2.142 8.374 -0.1146 -0.3320 0.6968 126DOPC C23 8192 4.548 1.671 8.111 0.9701 0.5114 -0.4838 126DOPC H3R 8193 4.586 1.705 8.012 -0.4011 0.2223 -1.1204 126DOPC H3S 8194 4.506 1.769 8.141 -1.2727 -0.5882 0.1433 126DOPC C24 8195 4.440 1.564 8.082 -0.2187 0.3457 0.5891 126DOPC H4R 8196 4.409 1.522 8.180 -3.9727 0.7603 -0.2982 126DOPC H4S 8197 4.482 1.493 8.008 -0.4651 0.2727 0.5195 126DOPC C25 8198 4.312 1.630 8.026 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H6Y 8250 4.591 2.025 7.916 0.2700 3.4688 0.9774 126DOPC C37 8251 4.796 2.031 7.888 0.5623 0.8456 -0.1644 126DOPC H7X 8252 4.795 2.133 7.844 0.8741 0.5756 -0.8119 126DOPC H7Y 8253 4.890 2.021 7.947 0.5393 0.1003 -0.2558 126DOPC C38 8254 4.783 1.934 7.769 0.1177 0.4357 0.6259 126DOPC H8X 8255 4.855 1.968 7.692 0.8595 -1.6225 0.3376 126DOPC H8Y 8256 4.687 1.961 7.720 0.2030 -0.4634 -0.0613 126DOPC C39 8257 4.796 1.788 7.795 0.2942 0.1591 0.5135 126DOPC H9X 8258 4.885 1.759 7.853 1.1926 2.2470 0.2628 126DOPC C310 8259 4.731 1.691 7.724 0.6700 -0.5479 0.1901 126DOPC H10X 8260 4.746 1.584 7.745 -0.4147 -0.7867 -0.1762 126DOPC C311 8261 4.621 1.701 7.624 0.6857 -0.4457 0.1354 126DOPC H11X 8262 4.623 1.804 7.583 -0.1491 -0.2584 0.5515 126DOPC H11Y 8263 4.520 1.705 7.669 -0.2018 -0.6946 -1.7076 126DOPC C312 8264 4.624 1.595 7.510 0.0868 -0.1195 0.3481 126DOPC H12X 8265 4.612 1.490 7.545 -0.5234 -0.2809 -0.3099 126DOPC H12Y 8266 4.717 1.585 7.452 -0.3416 -1.2502 -0.1775 126DOPC C313 8267 4.523 1.632 7.404 0.0288 0.2640 -0.0225 126DOPC H13X 8268 4.416 1.644 7.431 0.0623 2.2684 -0.6509 126DOPC H13Y 8269 4.552 1.734 7.372 -0.4840 0.7124 0.9071 126DOPC C314 8270 4.540 1.535 7.283 0.1208 0.1288 -1.0441 126DOPC H14X 8271 4.646 1.503 7.281 0.3403 0.7608 -0.1765 126DOPC H14Y 8272 4.490 1.440 7.313 0.4283 0.9025 2.3257 126DOPC C315 8273 4.488 1.585 7.150 -0.0669 0.0486 1.0427 126DOPC H15X 8274 4.381 1.612 7.165 -0.8267 -1.2925 -1.3923 126DOPC H15Y 8275 4.479 1.502 7.077 -2.9882 1.4661 -0.3900 126DOPC C316 8276 4.569 1.701 7.080 0.5036 0.0705 -0.0402 126DOPC H16X 8277 4.521 1.735 6.986 -0.7668 1.2636 0.9814 126DOPC H16Y 8278 4.571 1.788 7.149 1.3487 -0.6915 0.9288 126DOPC C317 8279 4.719 1.666 7.049 0.1082 0.5450 0.3351 126DOPC H17X 8280 4.785 1.752 7.025 2.7464 -1.7606 -1.4313 126DOPC H17Y 8281 4.762 1.617 7.139 0.2692 1.0935 0.5579 126DOPC C318 8282 4.736 1.567 6.935 -0.2423 0.0365 -0.1359 126DOPC H18X 8283 4.693 1.598 6.838 0.9792 1.0338 -0.3855 126DOPC H18Y 8284 4.844 1.543 6.921 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127DOPC H2R 8319 3.449 7.872 7.805 2.4199 -0.4900 -0.3251 127DOPC H2S 8320 3.537 7.998 7.897 0.7802 -1.9433 -2.8662 127DOPC C3 8321 3.236 7.881 8.276 0.3333 0.0739 0.8695 127DOPC HX 8322 3.181 7.976 8.294 2.1500 0.9166 2.2108 127DOPC HY 8323 3.235 7.827 8.373 -1.0093 0.9030 1.3504 127DOPC O31 8324 3.172 7.809 8.172 0.1090 0.4532 -0.0327 127DOPC C31 8325 3.172 7.674 8.187 0.9643 0.2068 0.0473 127DOPC O32 8326 3.225 7.617 8.282 0.4704 -0.3524 -0.3668 127DOPC C32 8327 3.112 7.606 8.064 -0.9239 -0.4253 0.0517 127DOPC H2X 8328 3.005 7.630 8.052 -1.0758 -1.2964 -0.4503 127DOPC H2Y 8329 3.160 7.658 7.978 -1.7755 -1.3350 -1.0102 127DOPC C23 8330 3.327 8.057 7.850 -0.3686 -0.1851 -0.4965 127DOPC H3R 8331 3.357 8.120 7.764 1.6607 0.9961 0.9834 127DOPC H3S 8332 3.328 8.134 7.930 2.3284 0.8014 -1.3619 127DOPC C24 8333 3.194 7.998 7.811 -0.4303 -0.4425 0.2847 127DOPC H4R 8334 3.151 7.947 7.900 0.4024 -1.3386 0.1924 127DOPC H4S 8335 3.207 7.925 7.729 0.8135 1.4081 -1.2440 127DOPC C25 8336 3.100 8.086 7.735 0.3198 -0.1193 0.2204 127DOPC H5R 8337 3.077 8.177 7.793 1.3334 0.5008 -0.3251 127DOPC H5S 8338 3.001 8.038 7.723 -0.5140 2.0226 -2.2695 127DOPC C26 8339 3.146 8.129 7.595 -0.6330 -0.7622 0.1148 127DOPC H6R 8340 3.205 8.043 7.558 2.0172 0.8764 0.3213 127DOPC H6S 8341 3.205 8.223 7.600 -2.2955 0.3706 -0.3404 127DOPC C27 8342 3.023 8.162 7.505 0.3609 -0.1436 -0.6991 127DOPC H7R 8343 2.949 8.221 7.564 -0.3883 2.1731 -3.6755 127DOPC H7S 8344 2.987 8.058 7.491 3.1344 -2.1710 4.5954 127DOPC C28 8345 3.064 8.222 7.368 -0.2108 -0.0869 -1.3242 127DOPC H8R 8346 3.125 8.315 7.373 2.4624 -1.8182 1.1159 127DOPC H8S 8347 2.964 8.243 7.325 -2.6170 3.8593 4.8862 127DOPC C29 8348 3.155 8.135 7.289 -0.0100 -0.3097 -0.9952 127DOPC H9R 8349 3.238 8.090 7.344 0.0244 -0.1873 -0.9458 127DOPC C210 8350 3.135 8.116 7.159 0.7395 0.3841 0.0335 127DOPC H10R 8351 3.178 8.025 7.115 1.8393 1.7685 -1.9581 127DOPC C211 8352 3.032 8.176 7.068 0.1742 -0.0268 -0.0027 127DOPC H11R 8353 2.973 8.258 7.115 1.7418 1.1839 -0.0540 127DOPC H11S 8354 2.963 8.092 7.045 1.1443 -0.2971 -2.1180 127DOPC C212 8355 3.095 8.224 6.934 0.1920 -0.2262 -0.7703 127DOPC H12R 8356 3.128 8.139 6.870 -0.2100 -0.3726 -0.7862 127DOPC H12S 8357 3.180 8.292 6.957 0.4680 -0.4150 -1.2236 127DOPC C213 8358 2.990 8.306 6.858 0.2675 -0.1962 -1.0982 127DOPC H13R 8359 3.044 8.316 6.761 -0.6958 -2.1093 -1.8988 127DOPC H13S 8360 2.980 8.407 6.902 -0.6803 -1.0566 0.7583 127DOPC C214 8361 2.852 8.232 6.840 -0.0130 -0.0703 -0.2657 127DOPC H14R 8362 2.794 8.237 6.935 0.4451 -1.5639 0.1232 127DOPC H14S 8363 2.862 8.124 6.818 2.5877 0.5963 -2.9089 127DOPC C215 8364 2.764 8.293 6.728 -0.1451 -0.7615 0.0708 127DOPC H15R 8365 2.750 8.402 6.747 -4.3552 -1.2853 0.9127 127DOPC H15S 8366 2.665 8.245 6.743 -1.2708 1.4692 0.1757 127DOPC C216 8367 2.817 8.269 6.585 -0.6133 0.7794 0.0254 127DOPC H16R 8368 2.821 8.159 6.573 -2.4185 0.7558 -0.6532 127DOPC H16S 8369 2.918 8.314 6.577 0.3858 -0.3914 3.7555 127DOPC C217 8370 2.728 8.326 6.481 -0.5071 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-1.2030 127DOPC H6Y 8388 3.457 7.132 7.922 1.9957 -0.6063 -2.8062 127DOPC C37 8389 3.370 7.232 7.751 -0.1780 0.3632 0.4393 127DOPC H7X 8390 3.282 7.165 7.743 -0.9710 1.1787 1.8975 127DOPC H7Y 8391 3.331 7.329 7.714 -0.1287 -0.4654 -2.0241 127DOPC C38 8392 3.473 7.193 7.644 -0.2037 0.6888 0.9018 127DOPC H8X 8393 3.433 7.150 7.550 0.2912 -1.9396 1.8140 127DOPC H8Y 8394 3.538 7.111 7.682 0.4116 0.6254 -0.2762 127DOPC C39 8395 3.553 7.316 7.617 -0.1748 0.5228 -0.2786 127DOPC H9X 8396 3.606 7.362 7.702 2.4535 -1.8522 -0.4948 127DOPC C310 8397 3.547 7.381 7.504 0.6365 -0.3305 0.7557 127DOPC H10X 8398 3.606 7.472 7.491 -0.4322 0.6590 2.4342 127DOPC C311 8399 3.463 7.352 7.377 -0.5185 -0.4038 0.2300 127DOPC H11X 8400 3.397 7.438 7.351 -0.9408 -0.6968 0.3422 127DOPC H11Y 8401 3.392 7.268 7.391 -0.8853 -0.4790 -1.7836 127DOPC C312 8402 3.561 7.321 7.265 0.1720 0.1368 0.1572 127DOPC H12X 8403 3.596 7.218 7.286 -0.3735 -0.4458 -1.6190 127DOPC H12Y 8404 3.648 7.389 7.273 0.9713 -1.0805 3.9255 127DOPC C313 8405 3.497 7.344 7.127 0.2548 0.4102 0.2115 127DOPC H13X 8406 3.419 7.423 7.126 -0.5925 -0.3641 2.0869 127DOPC H13Y 8407 3.572 7.363 7.047 -0.4820 -2.0038 -1.1502 127DOPC C314 8408 3.423 7.216 7.077 -0.2507 -0.0091 -0.2762 127DOPC H14X 8409 3.477 7.129 7.122 1.5639 1.1952 -0.0105 127DOPC H14Y 8410 3.320 7.220 7.118 -0.3756 0.5208 -0.6340 127DOPC C315 8411 3.403 7.218 6.920 -0.9860 -0.3570 0.1608 127DOPC H15X 8412 3.360 7.121 6.886 -1.9487 -0.0825 0.5681 127DOPC H15Y 8413 3.504 7.220 6.874 -0.5773 2.4502 0.9755 127DOPC C316 8414 3.308 7.332 6.866 -0.2207 0.6642 -0.7346 127DOPC H16X 8415 3.202 7.324 6.898 0.6300 0.4211 2.2738 127DOPC H16Y 8416 3.350 7.428 6.901 0.4054 -0.2621 1.1723 127DOPC C317 8417 3.298 7.334 6.711 -1.2124 0.6972 0.1337 127DOPC H17X 8418 3.263 7.234 6.678 1.2167 -0.5741 1.1870 127DOPC H17Y 8419 3.234 7.413 6.664 -0.5279 1.6084 0.6986 127DOPC C318 8420 3.443 7.352 6.641 -0.0247 -0.4783 0.7855 127DOPC H18X 8421 3.423 7.353 6.532 2.1279 2.5106 0.2729 127DOPC H18Y 8422 3.485 7.452 6.663 0.0600 -0.3536 0.0869 127DOPC H18Z 8423 3.514 7.270 6.666 -1.8781 -2.1680 0.7756 128DOPC N 8424 8.155 3.902 8.153 0.5237 -0.3888 0.2012 128DOPC C12 8425 8.257 3.918 8.260 0.0186 -1.0973 -0.3785 128DOPC H12A 8426 8.255 3.852 8.346 1.9469 -0.7309 -0.0122 128DOPC H12B 8427 8.252 4.016 8.305 0.7493 -2.3377 2.6096 128DOPC C13 8428 8.160 4.017 8.054 0.1676 -0.7013 0.3559 128DOPC H13A 8429 8.140 4.109 8.107 1.0557 0.1828 -0.8049 128DOPC H13B 8430 8.255 4.029 8.005 1.3014 -3.5674 1.6036 128DOPC H13C 8431 8.087 3.994 7.979 1.9019 2.7225 -2.6914 128DOPC C14 8432 8.015 3.908 8.218 0.0796 0.0393 0.2082 128DOPC H14A 8433 7.994 3.817 8.272 -0.1199 0.6089 1.1110 128DOPC H14B 8434 8.026 3.996 8.280 1.2822 -0.7616 1.1810 128DOPC H14C 8435 7.938 3.922 8.144 -0.1304 -1.4863 0.1037 128DOPC C15 8436 8.164 3.768 8.079 0.0357 0.0264 -0.7004 128DOPC H15A 8437 8.074 3.757 8.019 -0.4509 1.2287 -0.2194 128DOPC H15B 8438 8.151 3.684 8.146 -0.5227 -0.2183 -1.1016 128DOPC H15C 8439 8.259 3.754 8.030 0.9565 0.6834 0.8485 128DOPC C11 8440 8.400 3.899 8.212 -0.4699 0.5089 0.3566 128DOPC H11A 8441 8.432 3.795 8.193 1.4133 0.9476 0.8705 128DOPC H11B 8442 8.425 3.958 8.121 -0.0969 -1.0061 -0.5506 128DOPC P 8443 8.590 3.884 8.397 -0.1128 -0.3106 0.5369 128DOPC O13 8444 8.543 3.870 8.536 0.0598 -0.4265 -0.0533 128DOPC O14 8445 8.723 3.950 8.387 0.0188 0.0305 0.0556 128DOPC O12 8446 8.482 3.961 8.309 0.3491 0.0864 -0.2588 128DOPC O11 8447 8.597 3.743 8.342 0.2081 1.1705 0.1209 128DOPC C1 8448 8.717 3.681 8.299 -0.4886 -0.4641 0.6345 128DOPC HA 8449 8.694 3.579 8.338 1.1794 -0.8226 0.7412 128DOPC HB 8450 8.809 3.712 8.353 -0.2947 -0.1258 0.1182 128DOPC C2 8451 8.723 3.668 8.142 0.4497 0.1569 -0.0225 128DOPC HS 8452 8.825 3.632 8.114 0.3025 -0.2099 -0.0921 128DOPC O21 8453 8.691 3.788 8.076 -0.1281 -0.4336 -0.8651 128DOPC C21 8454 8.790 3.864 8.046 -0.1416 -0.2248 -0.7863 128DOPC O22 8455 8.912 3.839 8.058 0.6096 0.0095 -0.1478 128DOPC C22 8456 8.728 3.992 7.995 -0.1876 0.5492 -0.4250 128DOPC H2R 8457 8.816 4.056 7.974 -0.6938 0.8017 -1.9375 128DOPC H2S 8458 8.663 4.040 8.072 -1.3069 -0.8853 -0.4339 128DOPC C3 8459 8.626 3.561 8.096 -0.6376 -0.1553 0.2221 128DOPC HX 8460 8.522 3.593 8.121 -0.4511 0.3658 0.3412 128DOPC HY 8461 8.645 3.466 8.149 3.3980 -0.3537 -1.2415 128DOPC O31 8462 8.654 3.522 7.957 -0.1907 -0.7261 -0.3239 128DOPC C31 8463 8.557 3.560 7.870 0.4443 -0.8031 -0.4922 128DOPC O32 8464 8.452 3.614 7.903 -0.1537 -0.1293 -0.8323 128DOPC C32 8465 8.596 3.526 7.724 -0.4338 -0.2279 -0.2816 128DOPC H2X 8466 8.674 3.601 7.700 -0.0666 -0.3591 0.4974 128DOPC H2Y 8467 8.651 3.430 7.734 -0.3743 -0.1275 0.3674 128DOPC C23 8468 8.666 3.990 7.854 0.1780 -0.6104 0.5373 128DOPC H3R 8469 8.709 3.902 7.801 -1.8449 -1.7495 0.6974 128DOPC H3S 8470 8.696 4.080 7.796 -0.0618 0.6319 2.2543 128DOPC C24 8471 8.512 3.959 7.850 0.2176 -0.2137 -0.3531 128DOPC H4R 8472 8.468 4.039 7.913 1.3145 0.0522 0.1075 128DOPC H4S 8473 8.495 3.862 7.902 1.5658 1.3587 3.3668 128DOPC C25 8474 8.448 3.965 7.708 -0.4993 -0.3196 -0.1657 128DOPC H5R 8475 8.507 3.891 7.649 1.1783 0.8226 -0.0007 128DOPC H5S 8476 8.485 4.062 7.666 -0.6694 -1.4693 -3.2495 128DOPC C26 8477 8.295 3.940 7.701 -1.4116 1.0536 -0.5984 128DOPC H6R 8478 8.235 4.010 7.763 -1.2984 1.4401 -0.9245 128DOPC H6S 8479 8.279 3.835 7.732 -2.5011 1.3256 -0.1889 128DOPC C27 8480 8.253 3.952 7.558 0.1018 0.3102 0.4867 128DOPC H7R 8481 8.143 3.946 7.549 0.3207 -0.2740 -4.3588 128DOPC H7S 8482 8.289 3.866 7.499 -0.3804 0.6372 -0.3028 128DOPC C28 8483 8.293 4.093 7.487 -0.5256 -0.4811 0.2374 128DOPC H8R 8484 8.402 4.115 7.478 -0.5662 -0.7109 -0.9555 128DOPC H8S 8485 8.249 4.165 7.559 -0.0139 0.1178 -0.0336 128DOPC C29 8486 8.237 4.095 7.342 -0.1929 -0.1585 -0.7055 128DOPC H9R 8487 8.241 3.998 7.290 -0.3610 -0.3695 -0.3291 128DOPC C210 8488 8.189 4.199 7.274 0.0326 0.0073 0.2495 128DOPC H10R 8489 8.146 4.183 7.174 -0.1954 -0.3004 0.3945 128DOPC C211 8490 8.186 4.344 7.314 -0.2356 -0.6721 -0.2145 128DOPC H11R 8491 8.174 4.369 7.421 -0.3615 -2.5918 0.2554 128DOPC H11S 8492 8.110 4.400 7.256 2.8709 3.0009 -1.1244 128DOPC C212 8493 8.320 4.419 7.272 0.5303 0.0946 0.0318 128DOPC H12R 8494 8.408 4.356 7.294 1.5244 1.2919 -0.3944 128DOPC H12S 8495 8.336 4.502 7.344 1.0677 -2.2358 2.7895 128DOPC C213 8496 8.329 4.470 7.129 0.0598 0.0641 -0.6911 128DOPC H13R 8497 8.270 4.563 7.114 0.9624 0.4504 -2.1328 128DOPC H13S 8498 8.294 4.397 7.052 -1.5073 0.7155 -0.6318 128DOPC C214 8499 8.479 4.507 7.110 0.2946 0.0117 0.6855 128DOPC H14R 8500 8.548 4.424 7.139 1.1402 0.5866 0.3448 128DOPC H14S 8501 8.496 4.581 7.191 -0.9928 0.1334 0.8596 128DOPC C215 8502 8.503 4.550 6.974 0.1957 -0.1084 0.7584 128DOPC H15R 8503 8.596 4.611 6.970 -0.1822 0.4053 -0.8406 128DOPC H15S 8504 8.415 4.611 6.947 1.4916 1.4900 -0.0204 128DOPC C216 8505 8.527 4.454 6.856 0.2642 -0.0763 -0.9457 128DOPC H16R 8506 8.437 4.392 6.836 0.1765 0.2636 -1.6497 128DOPC H16S 8507 8.606 4.381 6.882 0.8283 1.4200 1.9985 128DOPC C217 8508 8.571 4.519 6.722 0.0580 -0.4026 0.2451 128DOPC H17R 8509 8.622 4.444 6.659 1.5792 0.7350 0.0712 128DOPC H17S 8510 8.654 4.590 6.743 0.6251 -0.6502 -1.0713 128DOPC C218 8511 8.453 4.591 6.656 -0.3272 0.0952 1.1917 128DOPC H18R 8512 8.405 4.677 6.708 -0.0284 1.3016 -0.4543 128DOPC H18S 8513 8.379 4.509 6.653 1.0750 -1.4741 4.4437 128DOPC H18T 8514 8.473 4.612 6.549 2.3035 -0.9705 1.3920 128DOPC C33 8515 8.485 3.526 7.615 -0.0880 0.4341 0.1951 128DOPC H3X 8516 8.465 3.631 7.582 -1.9469 0.3167 0.8068 128DOPC H3Y 8517 8.394 3.471 7.647 -0.9437 1.5863 -0.1963 128DOPC C34 8518 8.543 3.460 7.487 -0.0943 -0.3086 -0.0467 128DOPC H4X 8519 8.573 3.356 7.513 0.1804 -0.2493 -0.1313 128DOPC H4Y 8520 8.635 3.515 7.458 -0.1063 -1.1170 -1.7166 128DOPC C35 8521 8.440 3.445 7.375 0.1924 -0.3244 -0.6559 128DOPC H5X 8522 8.403 3.546 7.346 -0.8427 -0.2626 0.7543 128DOPC H5Y 8523 8.351 3.398 7.422 -1.3075 1.2742 -1.7478 128DOPC C36 8524 8.497 3.367 7.258 -0.0173 0.0444 0.6765 128DOPC H6X 8525 8.568 3.430 7.201 -3.1968 1.0010 -2.6372 128DOPC H6Y 8526 8.549 3.276 7.296 -1.8365 -2.5177 -2.4263 128DOPC C37 8527 8.380 3.339 7.169 -0.2938 -0.1034 -0.8092 128DOPC H7X 8528 8.309 3.267 7.216 2.9510 -3.4269 -0.4787 128DOPC H7Y 8529 8.326 3.429 7.134 -0.9128 0.8663 2.3432 128DOPC C38 8530 8.439 3.270 7.045 -0.4340 -0.4280 -0.5083 128DOPC H8X 8531 8.365 3.209 6.990 0.2261 -2.1294 0.3910 128DOPC H8Y 8532 8.513 3.197 7.086 1.1306 0.5445 -1.5167 128DOPC C39 8533 8.500 3.370 6.956 0.0845 -0.7746 -0.6825 128DOPC H9X 8534 8.526 3.463 7.008 2.1575 -1.2401 -0.8080 128DOPC C310 8535 8.542 3.349 6.833 0.2547 0.0219 -0.0267 128DOPC H10X 8536 8.575 3.435 6.774 -1.1694 0.5970 -0.0002 128DOPC C311 8537 8.535 3.221 6.753 0.3143 0.3460 0.7554 128DOPC H11X 8538 8.438 3.207 6.700 1.3301 -0.0445 -1.0878 128DOPC H11Y 8539 8.555 3.132 6.816 0.0294 -0.7908 -0.7106 128DOPC C312 8540 8.647 3.223 6.650 -0.2276 0.8884 0.2556 128DOPC H12X 8541 8.685 3.121 6.628 -1.1697 0.7495 -0.7993 128DOPC H12Y 8542 8.730 3.281 6.694 -0.1097 -1.0703 2.8442 128DOPC C313 8543 8.592 3.281 6.516 0.6240 -0.6272 0.1406 128DOPC H13X 8544 8.529 3.370 6.537 2.0040 0.3100 0.4734 128DOPC H13Y 8545 8.676 3.328 6.460 0.5805 -1.8996 -1.0346 128DOPC C314 8546 8.531 3.176 6.424 -0.0345 0.7013 -0.8013 128DOPC H14X 8547 8.611 3.106 6.392 0.3752 1.4628 -1.4978 128DOPC H14Y 8548 8.463 3.113 6.485 1.6278 0.3793 0.8280 128DOPC C315 8549 8.475 3.245 6.300 -0.3752 0.0446 1.2312 128DOPC H15X 8550 8.555 3.297 6.243 0.8060 -4.4044 -1.7547 128DOPC H15Y 8551 8.392 3.313 6.327 -1.1957 -0.7528 0.7706 128DOPC C316 8552 8.414 3.140 6.205 0.4860 -0.3829 0.3887 128DOPC H16X 8553 8.352 3.070 6.264 0.9207 -1.6502 -0.6155 128DOPC H16Y 8554 8.347 3.199 6.139 1.2445 1.9617 1.5755 128DOPC C317 8555 8.532 3.079 6.114 0.3520 0.0026 0.3203 128DOPC H17X 8556 8.584 3.162 6.061 -1.9267 0.9432 -0.5516 128DOPC H17Y 8557 8.603 3.035 6.187 0.7544 -1.0675 -0.6885 128DOPC C318 8558 8.493 2.976 6.010 0.7218 0.1360 -0.3652 128DOPC H18X 8559 8.438 3.009 5.919 1.1083 -0.3634 -0.7830 128DOPC H18Y 8560 8.580 2.913 5.986 1.8509 -0.8713 5.0759 128DOPC H18Z 8561 8.419 2.909 6.060 1.9784 -0.2263 1.0796 129DOPC N 8562 6.934 2.626 8.555 -0.1154 -0.0084 0.9884 129DOPC C12 8563 7.014 2.742 8.506 0.6393 -0.2541 -0.5058 129DOPC H12A 8564 6.956 2.783 8.424 -0.4020 0.7332 0.6689 129DOPC H12B 8565 7.106 2.709 8.461 0.7995 0.0856 -0.4229 129DOPC C13 8566 6.803 2.661 8.613 -0.3712 -0.5532 0.4507 129DOPC H13A 8567 6.808 2.716 8.706 -2.5908 0.3344 0.0944 129DOPC H13B 8568 6.743 2.718 8.544 0.0720 -0.9019 -0.2410 129DOPC H13C 8569 6.747 2.574 8.642 -0.8762 0.2259 1.9317 129DOPC C14 8570 7.013 2.554 8.657 -0.6458 -0.6495 -0.4258 129DOPC H14A 8571 7.050 2.616 8.737 0.8222 0.7240 -2.0879 129DOPC H14B 8572 6.966 2.460 8.682 -0.6052 -0.6227 -0.2508 129DOPC H14C 8573 7.104 2.526 8.606 1.6511 2.6042 1.5455 129DOPC C15 8574 6.925 2.530 8.438 -0.6072 0.8011 -0.4632 129DOPC H15A 8575 6.841 2.462 8.439 0.3479 -0.4709 -1.7748 129DOPC H15B 8576 7.015 2.469 8.437 -1.2188 -0.1621 -2.5342 129DOPC H15C 8577 6.924 2.576 8.341 0.6975 1.0084 -0.3961 129DOPC C11 8578 7.020 2.863 8.608 0.5725 -0.1735 -0.7265 129DOPC H11A 8579 7.056 2.957 8.560 -1.2270 0.2797 -1.2430 129DOPC H11B 8580 6.915 2.874 8.641 1.1234 0.0134 1.0644 129DOPC P 8581 7.227 2.910 8.762 0.2729 -0.5413 0.4318 129DOPC O13 8582 7.284 2.852 8.887 -0.3297 0.6132 -0.4301 129DOPC O14 8583 7.196 3.054 8.765 0.0621 0.9525 0.0288 129DOPC O12 8584 7.094 2.839 8.731 0.3054 0.3426 0.6574 129DOPC O11 8585 7.310 2.878 8.622 0.2657 0.6608 -0.4991 129DOPC C1 8586 7.380 2.751 8.619 0.1457 0.5262 -0.3826 129DOPC HA 8587 7.321 2.658 8.637 -0.2895 0.8829 0.0591 129DOPC HB 8588 7.460 2.758 8.696 -1.0168 1.4401 0.7864 129DOPC C2 8589 7.456 2.731 8.478 0.0922 0.0122 0.3442 129DOPC HS 8590 7.492 2.831 8.447 -0.4714 -0.2116 -1.0877 129DOPC O21 8591 7.352 2.684 8.387 -0.0865 -0.1647 0.2086 129DOPC C21 8592 7.347 2.732 8.268 0.0141 0.1696 -0.1463 129DOPC O22 8593 7.400 2.837 8.232 0.5779 0.0157 0.2729 129DOPC C22 8594 7.272 2.634 8.181 0.4622 0.1766 -0.2271 129DOPC H2R 8595 7.167 2.663 8.201 0.5981 -0.0222 0.8123 129DOPC H2S 8596 7.283 2.533 8.226 -3.7930 -0.7729 -0.8615 129DOPC C3 8597 7.574 2.632 8.475 -0.4796 -0.4251 0.6154 129DOPC HX 8598 7.553 2.523 8.475 -2.2216 -0.1110 0.8247 129DOPC HY 8599 7.648 2.661 8.553 0.0454 -0.1487 0.0297 129DOPC O31 8600 7.632 2.651 8.339 -0.5754 -0.2406 -0.0303 129DOPC C31 8601 7.762 2.615 8.337 -0.0451 0.7403 -0.6570 129DOPC O32 8602 7.825 2.570 8.431 -0.5817 -0.1278 -0.2337 129DOPC C32 8603 7.816 2.650 8.202 -0.2121 -0.4953 0.3232 129DOPC H2X 8604 7.738 2.680 8.128 1.0617 0.6980 -0.5691 129DOPC H2Y 8605 7.886 2.734 8.216 -0.2613 -0.5133 0.6772 129DOPC C23 8606 7.310 2.633 8.031 -0.2306 0.1049 -0.0938 129DOPC H3R 8607 7.317 2.738 7.995 1.9744 -0.3594 -1.1855 129DOPC H3S 8608 7.234 2.571 7.979 0.3921 -0.2110 -0.6495 129DOPC C24 8609 7.444 2.551 8.009 -0.1092 -0.2330 0.2597 129DOPC H4R 8610 7.422 2.447 8.040 -1.5234 0.2502 0.9661 129DOPC H4S 8611 7.522 2.593 8.077 0.0703 0.0161 -0.0924 129DOPC C25 8612 7.482 2.545 7.861 -0.2751 0.1120 -0.3284 129DOPC H5R 8613 7.408 2.488 7.802 -1.5372 -0.0832 1.3806 129DOPC H5S 8614 7.575 2.484 7.856 0.7936 1.5797 0.7797 129DOPC C26 8615 7.504 2.676 7.789 0.4687 -0.0264 -0.1774 129DOPC H6R 8616 7.545 2.753 7.858 0.1003 -0.4599 0.5372 129DOPC H6S 8617 7.400 2.710 7.772 -0.2914 -2.3108 -0.4306 129DOPC C27 8618 7.597 2.676 7.664 -0.1897 -0.3099 -0.7713 129DOPC H7R 8619 7.552 2.620 7.580 -1.5866 0.8830 -0.8679 129DOPC H7S 8620 7.689 2.626 7.699 -1.4283 -2.0127 0.1832 129DOPC C28 8621 7.618 2.822 7.616 -0.1742 -0.2236 -0.7716 129DOPC H8R 8622 7.666 2.881 7.696 0.5309 -0.6879 -0.8455 129DOPC H8S 8623 7.519 2.857 7.578 -0.2031 0.0864 -0.4158 129DOPC C29 8624 7.708 2.829 7.499 0.6711 0.1439 -0.7560 129DOPC H9R 8625 7.767 2.739 7.479 0.8330 0.5196 -2.0485 129DOPC C210 8626 7.703 2.912 7.394 -0.7477 0.0239 -0.0566 129DOPC H10R 8627 7.781 2.897 7.318 -1.1732 -0.5511 -0.3823 129DOPC C211 8628 7.614 3.035 7.374 0.1251 0.0394 0.1168 129DOPC H11R 8629 7.598 3.079 7.475 1.4281 -0.6540 0.6487 129DOPC H11S 8630 7.517 2.997 7.336 -0.2581 -0.2713 1.3588 129DOPC C212 8631 7.672 3.146 7.282 0.1346 -0.2411 0.0934 129DOPC H12R 8632 7.684 3.103 7.180 -0.8987 0.6458 -0.4197 129DOPC H12S 8633 7.772 3.177 7.318 0.0993 0.1079 -0.1053 129DOPC C213 8634 7.579 3.272 7.266 0.4520 0.5406 0.2721 129DOPC H13R 8635 7.538 3.304 7.364 -2.0589 -0.9192 -0.2306 129DOPC H13S 8636 7.481 3.240 7.227 -0.1895 -1.6509 3.3121 129DOPC C214 8637 7.636 3.381 7.185 0.9044 0.4428 0.6526 129DOPC H14R 8638 7.658 3.339 7.084 -0.4415 2.6507 -0.6593 129DOPC H14S 8639 7.732 3.415 7.229 1.3763 -0.2274 0.1594 129DOPC C215 8640 7.527 3.494 7.168 0.3048 0.0097 0.9081 129DOPC H15R 8641 7.521 3.549 7.264 1.0168 1.0306 0.3809 129DOPC H15S 8642 7.429 3.448 7.143 -0.6478 1.0744 2.5391 129DOPC C216 8643 7.567 3.606 7.070 0.1233 1.2356 -0.4908 129DOPC H16R 8644 7.637 3.564 6.994 1.3228 -0.1404 1.2908 129DOPC H16S 8645 7.619 3.679 7.135 -0.4953 0.5734 0.7832 129DOPC C217 8646 7.457 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0.7204 -0.6102 -0.4615 129DOPC H6Y 8664 8.099 2.399 8.032 1.3096 0.4122 -0.6241 129DOPC C37 8665 8.123 2.235 7.889 0.1727 -1.1288 -0.8205 129DOPC H7X 8666 8.142 2.177 7.981 -1.7996 -0.4764 0.0519 129DOPC H7Y 8667 8.055 2.174 7.826 0.0914 0.9154 -2.8294 129DOPC C38 8668 8.254 2.263 7.804 -0.2504 0.5470 -0.2181 129DOPC H8X 8669 8.309 2.346 7.853 -0.4865 0.6589 -0.1410 129DOPC H8Y 8670 8.228 2.295 7.701 0.7535 0.0402 -0.6392 129DOPC C39 8671 8.340 2.137 7.795 0.8210 0.1870 0.7973 129DOPC H9X 8672 8.344 2.074 7.885 -1.1299 0.2459 0.9580 129DOPC C310 8673 8.381 2.087 7.678 0.6722 0.2143 -0.2579 129DOPC H10X 8674 8.440 1.995 7.677 2.4535 1.2900 -1.8106 129DOPC C311 8675 8.362 2.142 7.537 -0.5960 0.1178 0.1552 129DOPC H11X 8676 8.440 2.097 7.472 -0.5179 0.0010 0.3316 129DOPC H11Y 8677 8.392 2.247 7.520 1.0252 -0.0011 2.0647 129DOPC C312 8678 8.221 2.123 7.479 0.8276 0.2102 0.4266 129DOPC H12X 8679 8.226 2.146 7.370 -1.3927 0.1054 0.2572 129DOPC H12Y 8680 8.148 2.197 7.517 0.3848 -0.2891 0.5604 129DOPC C313 8681 8.166 1.980 7.498 0.0062 -0.1229 -0.0695 129DOPC H13X 8682 8.255 1.913 7.493 0.2631 0.1473 0.6500 129DOPC H13Y 8683 8.122 1.966 7.599 -1.0850 -0.3719 -0.5687 129DOPC C314 8684 8.045 1.953 7.404 -0.6077 0.2133 -0.2501 129DOPC H14X 8685 7.947 1.986 7.446 -0.7223 -2.3504 1.7357 129DOPC H14Y 8686 8.052 1.992 7.300 0.7773 -0.0929 -0.2868 129DOPC C315 8687 8.040 1.799 7.378 -0.1195 0.0431 0.2973 129DOPC H15X 8688 8.048 1.742 7.473 2.6615 1.4492 1.0238 129DOPC H15Y 8689 8.123 1.771 7.310 0.1147 0.7950 0.2720 129DOPC C316 8690 7.909 1.759 7.316 -0.6667 -0.8342 -0.1618 129DOPC H16X 8691 7.823 1.794 7.378 -1.0056 -1.3465 -0.3393 129DOPC H16Y 8692 7.889 1.826 7.229 0.6837 1.5194 1.2259 129DOPC C317 8693 7.910 1.610 7.281 -0.5471 -1.1178 0.7113 129DOPC H17X 8694 7.886 1.593 7.174 1.0794 0.0969 0.1045 129DOPC H17Y 8695 8.013 1.578 7.307 1.2877 3.1584 -0.3133 129DOPC C318 8696 7.807 1.535 7.367 -0.8158 -0.0109 -0.1284 129DOPC H18X 8697 7.712 1.592 7.353 -0.1131 1.1073 -0.4597 129DOPC H18Y 8698 7.789 1.430 7.333 -1.1139 -0.7276 2.0854 129DOPC H18Z 8699 7.837 1.533 7.473 2.5449 -0.9583 -0.9797 130DOPC N 8700 8.094 7.030 8.746 -1.0686 0.0558 -0.1578 130DOPC C12 8701 8.009 6.931 8.832 0.7141 0.0341 0.2271 130DOPC H12A 8702 8.060 6.918 8.926 3.4886 -1.5723 -1.3702 130DOPC H12B 8703 8.008 6.830 8.792 -1.2942 -0.5349 1.5540 130DOPC C13 8704 8.223 6.962 8.693 -0.3954 -1.1098 -0.4632 130DOPC H13A 8705 8.201 6.887 8.618 -1.9685 -0.9822 -0.1711 130DOPC H13B 8706 8.291 7.039 8.659 1.2535 -2.4616 -0.3189 130DOPC H13C 8707 8.275 6.921 8.778 1.0621 -1.1419 -1.3365 130DOPC C14 8708 8.133 7.150 8.835 0.7615 0.1851 0.7943 130DOPC H14A 8709 8.205 7.120 8.910 -0.9342 -0.9744 2.0558 130DOPC H14B 8710 8.182 7.225 8.775 1.1749 -0.9670 -0.3325 130DOPC H14C 8711 8.042 7.201 8.866 0.2306 -0.5924 0.5481 130DOPC C15 8712 8.021 7.077 8.624 -0.0298 0.3853 -0.2079 130DOPC H15A 8713 7.936 7.139 8.647 0.3483 0.1843 1.9561 130DOPC H15B 8714 7.986 6.995 8.562 -3.4145 0.0005 1.9760 130DOPC H15C 8715 8.084 7.139 8.562 2.1097 -1.0028 0.4703 130DOPC C11 8716 7.856 6.964 8.859 0.1725 -0.2172 -0.3434 130DOPC H11A 8717 7.807 6.980 8.760 -0.4806 -0.7215 -0.1141 130DOPC H11B 8718 7.800 6.875 8.894 0.1120 -1.0588 -2.4588 130DOPC P 8719 7.770 7.199 8.901 -0.1270 -0.0250 -0.0426 130DOPC O13 8720 7.778 7.296 9.016 0.4062 0.8431 -0.1538 130DOPC O14 8721 7.630 7.159 8.873 -0.9919 -0.2722 -0.0490 130DOPC O12 8722 7.845 7.073 8.957 -0.5383 0.2668 -0.3229 130DOPC O11 8723 7.836 7.249 8.769 0.1495 -0.1489 -0.4638 130DOPC C1 8724 7.771 7.357 8.705 -0.3235 0.1894 0.2160 130DOPC HA 8725 7.800 7.451 8.758 -1.8628 0.1287 1.2550 130DOPC HB 8726 7.660 7.358 8.713 -0.4614 -2.5165 -0.6022 130DOPC C2 8727 7.819 7.373 8.551 0.2456 0.7724 -0.4222 130DOPC HS 8728 7.754 7.441 8.493 -1.1385 -0.4496 -0.3706 130DOPC O21 8729 7.809 7.241 8.492 0.2690 0.1051 -1.0924 130DOPC C21 8730 7.688 7.194 8.473 0.0655 0.4469 0.5166 130DOPC O22 8731 7.580 7.243 8.514 -0.2825 -0.0331 0.7676 130DOPC C22 8732 7.713 7.074 8.369 0.2895 0.6142 0.8053 130DOPC H2R 8733 7.711 6.982 8.431 1.0656 -0.0799 -0.1771 130DOPC H2S 8734 7.819 7.078 8.335 -0.0566 -1.6790 -0.7328 130DOPC C3 8735 7.963 7.432 8.542 0.7298 -0.3767 0.0502 130DOPC HX 8736 8.034 7.361 8.591 -0.1915 -0.8288 0.7564 130DOPC HY 8737 7.974 7.520 8.608 -0.1680 0.1525 -0.4963 130DOPC O31 8738 7.992 7.469 8.406 0.3706 0.3994 -0.2182 130DOPC C31 8739 8.067 7.389 8.329 -0.1768 -0.5512 -0.4626 130DOPC O32 8740 8.138 7.305 8.372 0.4378 0.6492 0.4349 130DOPC C32 8741 8.078 7.452 8.192 -0.3012 -0.9915 -0.6082 130DOPC H2X 8742 8.070 7.562 8.193 -0.7429 -1.0265 -0.4177 130DOPC H2Y 8743 8.185 7.436 8.164 -0.0114 -2.1709 0.9931 130DOPC C23 8744 7.615 7.082 8.242 0.0031 0.1067 0.3283 130DOPC H3R 8745 7.616 7.181 8.192 -0.3186 1.2279 2.4577 130DOPC H3S 8746 7.512 7.072 8.283 0.6135 -2.3364 1.4508 130DOPC C24 8747 7.631 6.965 8.149 0.2949 -0.2209 0.5824 130DOPC H4R 8748 7.626 6.866 8.198 2.9599 -0.9202 -0.3836 130DOPC H4S 8749 7.738 6.955 8.120 0.2423 -0.6096 0.5161 130DOPC C25 8750 7.545 6.971 8.025 0.9070 -0.5139 -0.7321 130DOPC H5R 8751 7.583 7.044 7.951 -0.9785 -0.5756 -1.8126 130DOPC H5S 8752 7.445 7.015 8.049 -0.4267 -2.3186 -2.6823 130DOPC C26 8753 7.526 6.837 7.954 0.9774 0.4185 -0.0089 130DOPC H6R 8754 7.452 6.848 7.871 0.2269 -0.4997 0.5209 130DOPC H6S 8755 7.491 6.757 8.022 1.7783 -0.7133 -0.8894 130DOPC C27 8756 7.650 6.782 7.874 0.0358 0.6118 0.4704 130DOPC H7R 8757 7.663 6.672 7.884 4.0350 0.5467 -2.7886 130DOPC H7S 8758 7.745 6.820 7.918 -0.2159 1.4314 0.3208 130DOPC C28 8759 7.660 6.815 7.725 -0.3644 0.0345 -0.3556 130DOPC H8R 8760 7.667 6.926 7.722 -1.6803 0.2394 1.8781 130DOPC H8S 8761 7.564 6.778 7.684 0.6787 -0.9111 -2.0121 130DOPC C29 8762 7.781 6.753 7.657 0.2974 0.0547 -0.1278 130DOPC H9R 8763 7.875 6.770 7.711 -0.1174 0.7954 0.3731 130DOPC C210 8764 7.784 6.674 7.550 0.7544 -0.1837 -0.0109 130DOPC H10R 8765 7.881 6.651 7.506 -0.8025 -1.2447 -3.1719 130DOPC C211 8766 7.659 6.643 7.466 -0.5840 -0.0625 0.0808 130DOPC H11R 8767 7.593 6.730 7.451 1.9192 2.1347 1.1123 130DOPC H11S 8768 7.602 6.580 7.537 -1.3805 3.5423 2.8907 130DOPC C212 8769 7.676 6.557 7.333 -0.6418 0.6085 -0.2850 130DOPC H12R 8770 7.761 6.488 7.353 0.0085 1.4399 -0.1319 130DOPC H12S 8771 7.712 6.631 7.259 3.2559 -1.5407 -0.7776 130DOPC C213 8772 7.553 6.476 7.287 0.1690 0.3828 -0.3101 130DOPC H13R 8773 7.459 6.536 7.285 0.4534 0.9426 1.5426 130DOPC H13S 8774 7.524 6.398 7.361 -0.3062 1.2881 0.4854 130DOPC C214 8775 7.567 6.417 7.145 -0.0593 -0.1041 -0.1816 130DOPC H14R 8776 7.667 6.372 7.123 1.2695 1.4867 2.1049 130DOPC H14S 8777 7.568 6.512 7.089 -0.4398 -1.2864 -2.2900 130DOPC C215 8778 7.449 6.328 7.105 -0.0886 -0.7920 0.5326 130DOPC H15R 8779 7.361 6.396 7.102 1.3833 1.1731 -2.2859 130DOPC H15S 8780 7.430 6.249 7.181 0.3619 -1.1122 0.3153 130DOPC C216 8781 7.465 6.264 6.963 -0.3571 -0.0006 0.1201 130DOPC H16R 8782 7.565 6.217 6.966 0.3533 1.4752 2.7239 130DOPC H16S 8783 7.471 6.344 6.886 0.9480 -0.4886 -0.3169 130DOPC C217 8784 7.361 6.167 6.905 0.1483 -0.1722 -0.2693 130DOPC H17R 8785 7.330 6.103 6.991 -0.4832 1.7823 1.0324 130DOPC H17S 8786 7.406 6.111 6.821 -0.4656 1.9314 -2.1103 130DOPC C218 8787 7.234 6.235 6.869 -0.4629 -0.5363 -0.1920 130DOPC H18R 8788 7.182 6.176 6.791 0.1712 -0.8734 -0.3702 130DOPC H18S 8789 7.258 6.334 6.823 0.0613 0.2063 1.6217 130DOPC H18T 8790 7.173 6.248 6.961 -0.1125 -0.8002 0.0794 130DOPC C33 8791 7.979 7.377 8.100 0.0328 -0.3065 -0.2314 130DOPC H3X 8792 7.944 7.441 8.016 0.5165 -0.5917 -0.6589 130DOPC H3Y 8793 7.891 7.350 8.163 0.0324 0.4762 0.1146 130DOPC C34 8794 8.047 7.258 8.030 -0.2385 -0.0053 0.3017 130DOPC H4X 8795 8.099 7.191 8.102 4.1954 2.8971 0.1413 130DOPC H4Y 8796 8.118 7.284 7.949 -2.0081 -0.1790 -1.3631 130DOPC C35 8797 7.939 7.168 7.963 0.6028 -0.4482 0.2376 130DOPC H5X 8798 7.870 7.129 8.040 1.7158 -0.6872 1.1433 130DOPC H5Y 8799 7.977 7.074 7.917 -0.9160 -0.9795 0.0015 130DOPC C36 8800 7.852 7.246 7.862 -0.8460 -0.1088 0.1901 130DOPC H6X 8801 7.769 7.184 7.820 1.1629 -1.6141 -1.7846 130DOPC H6Y 8802 7.802 7.333 7.908 -1.8670 0.5063 -1.9655 130DOPC C37 8803 7.932 7.294 7.740 0.4573 -0.2039 0.0681 130DOPC H7X 8804 8.000 7.380 7.761 0.1888 0.0913 -0.2549 130DOPC H7Y 8805 8.000 7.215 7.702 0.6955 0.5795 -1.1918 130DOPC C38 8806 7.834 7.332 7.624 -0.0131 0.1752 -0.0045 130DOPC H8X 8807 7.901 7.362 7.542 1.1750 0.7266 1.1390 130DOPC H8Y 8808 7.788 7.430 7.650 3.7155 2.7486 -2.1706 130DOPC C39 8809 7.723 7.238 7.588 0.1334 0.5158 -0.4251 130DOPC H9X 8810 7.637 7.246 7.656 0.9910 1.0818 0.6234 130DOPC C310 8811 7.725 7.150 7.490 0.4289 -0.7044 0.0630 130DOPC H10X 8812 7.640 7.081 7.486 0.6797 -0.9878 -0.4618 130DOPC C311 8813 7.840 7.108 7.403 0.9243 0.1893 0.5873 130DOPC H11X 8814 7.847 6.997 7.398 0.0986 0.1770 -3.8657 130DOPC H11Y 8815 7.932 7.160 7.436 0.3041 1.0104 1.0727 130DOPC C312 8816 7.818 7.154 7.257 0.6934 -0.4983 0.4071 130DOPC H12X 8817 7.914 7.164 7.202 0.8125 3.6832 0.9836 130DOPC H12Y 8818 7.771 7.255 7.255 -1.4049 -1.4179 1.0297 130DOPC C313 8819 7.735 7.061 7.182 -0.0313 0.2774 0.7078 130DOPC H13X 8820 7.792 6.969 7.160 0.9299 1.1025 -0.3733 130DOPC H13Y 8821 7.643 7.030 7.236 0.1592 -1.6475 0.0181 130DOPC C314 8822 7.692 7.111 7.037 0.1709 -0.3181 0.1952 130DOPC H14X 8823 7.649 7.212 7.051 0.0043 -0.3341 -0.1895 130DOPC H14Y 8824 7.781 7.127 6.972 -0.1482 0.6526 -0.0114 130DOPC C315 8825 7.581 7.030 6.964 -0.1465 0.4113 -0.1675 130DOPC H15X 8826 7.544 7.088 6.878 0.3299 -2.9399 -2.8798 130DOPC H15Y 8827 7.498 7.025 7.038 -0.3342 -0.6309 -0.4204 130DOPC C316 8828 7.609 6.886 6.923 -0.4629 0.0089 0.7028 130DOPC H16X 8829 7.693 6.887 6.851 -2.5803 -1.3291 -1.9501 130DOPC H16Y 8830 7.632 6.834 7.019 -1.1150 -2.7183 -0.5360 130DOPC C317 8831 7.494 6.814 6.862 -0.0434 0.8209 -0.1087 130DOPC H17X 8832 7.497 6.849 6.757 1.1008 0.7894 -0.1085 130DOPC H17Y 8833 7.509 6.704 6.853 -3.0841 0.2297 1.1048 130DOPC C318 8834 7.361 6.833 6.935 -0.1789 0.1197 -1.0607 130DOPC H18X 8835 7.321 6.935 6.920 -0.1661 0.0329 -1.7331 130DOPC H18Y 8836 7.292 6.761 6.886 2.2198 -1.3879 -2.4613 130DOPC H18Z 8837 7.379 6.818 7.043 -0.7787 1.0897 -0.8175 131DOPC N 8838 6.432 7.707 8.969 0.7853 -0.2826 0.0813 131DOPC C12 8839 6.576 7.728 8.928 0.2648 0.2837 0.3880 131DOPC H12A 8840 6.645 7.709 9.009 -0.0090 0.9415 0.7806 131DOPC H12B 8841 6.595 7.834 8.913 -0.6488 0.5722 1.2134 131DOPC C13 8842 6.340 7.745 8.855 0.6408 -0.5305 -0.0689 131DOPC H13A 8843 6.348 7.851 8.838 -1.5310 -0.5666 -1.6580 131DOPC H13B 8844 6.370 7.702 8.761 -0.1859 0.5604 -0.8451 131DOPC H13C 8845 6.237 7.717 8.868 0.6990 -2.1932 -2.6354 131DOPC C14 8846 6.401 7.807 9.083 0.2658 -0.3873 0.1583 131DOPC H14A 8847 6.464 7.787 9.168 -2.0385 -0.6075 1.8920 131DOPC H14B 8848 6.393 7.910 9.054 -1.1378 -0.6870 -0.6060 131DOPC H14C 8849 6.300 7.786 9.116 0.4564 0.8028 1.5504 131DOPC C15 8850 6.409 7.566 9.013 0.2165 -0.0713 -0.4904 131DOPC H15A 8851 6.304 7.544 9.031 -0.0036 0.0115 -1.5945 131DOPC H15B 8852 6.453 7.546 9.109 -0.4581 0.9872 0.0628 131DOPC H15C 8853 6.438 7.500 8.932 0.1177 -0.0478 -0.5459 131DOPC C11 8854 6.634 7.643 8.811 0.5281 -1.0746 0.1108 131DOPC H11A 8855 6.566 7.644 8.723 2.4319 -0.0798 -1.4561 131DOPC H11B 8856 6.734 7.685 8.788 1.4344 -3.6898 -1.2010 131DOPC P 8857 6.739 7.408 8.782 0.0973 -0.0047 -0.2151 131DOPC O13 8858 6.653 7.291 8.750 -0.0414 0.5655 -0.2939 131DOPC O14 8859 6.877 7.387 8.843 0.3804 0.3649 -0.4260 131DOPC O12 8860 6.653 7.513 8.854 -0.0460 -0.5143 -0.2609 131DOPC O11 8861 6.759 7.481 8.647 0.1556 0.5957 0.2369 131DOPC C1 8862 6.887 7.498 8.587 -0.4602 0.6268 0.8499 131DOPC HA 8863 6.955 7.418 8.624 1.3956 1.9777 0.4909 131DOPC HB 8864 6.937 7.594 8.610 2.8622 -1.5124 3.7268 131DOPC C2 8865 6.878 7.481 8.424 0.3197 0.0842 0.5765 131DOPC HS 8866 6.979 7.495 8.380 -0.7533 3.8811 -1.1094 131DOPC O21 8867 6.786 7.579 8.360 0.2406 -0.4009 1.0306 131DOPC C21 8868 6.843 7.702 8.359 0.1090 -0.3452 0.8860 131DOPC O22 8869 6.953 7.727 8.388 0.4734 0.3372 -0.5470 131DOPC C22 8870 6.742 7.809 8.303 -0.6932 -0.4988 -0.3029 131DOPC H2R 8871 6.690 7.848 8.394 0.3325 -1.7623 0.8697 131DOPC H2S 8872 6.663 7.758 8.244 0.5010 -2.5082 -0.2489 131DOPC C3 8873 6.816 7.337 8.392 0.1042 0.5657 -0.1233 131DOPC HX 8874 6.715 7.325 8.435 0.1744 -1.1323 -0.3843 131DOPC HY 8875 6.870 7.256 8.446 -2.4661 -0.9230 0.3569 131DOPC O31 8876 6.814 7.297 8.259 0.3104 0.0741 0.3815 131DOPC C31 8877 6.701 7.326 8.196 0.6433 0.0359 0.4135 131DOPC O32 8878 6.613 7.401 8.238 -0.0699 -0.0872 0.2246 131DOPC C32 8879 6.712 7.264 8.058 0.0909 -0.8003 0.1948 131DOPC H2X 8880 6.814 7.223 8.042 0.5591 -0.0951 1.2405 131DOPC H2Y 8881 6.632 7.187 8.054 -1.7615 1.0823 -0.7097 131DOPC C23 8882 6.817 7.923 8.228 0.2344 0.1572 -0.2786 131DOPC H3R 8883 6.906 7.954 8.287 -0.8174 0.8657 1.0039 131DOPC H3S 8884 6.760 8.018 8.219 0.9102 0.6865 0.7454 131DOPC C24 8885 6.854 7.868 8.091 0.5358 0.6222 -0.2056 131DOPC H4R 8886 6.890 7.763 8.098 -0.3703 0.2319 -1.1449 131DOPC H4S 8887 6.932 7.931 8.043 -0.2619 1.3141 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8905 6.504 8.155 7.288 -0.4503 0.9619 1.0882 131DOPC H11S 8906 6.450 8.028 7.398 0.9776 1.7911 3.1411 131DOPC C212 8907 6.620 7.969 7.273 0.4472 -0.2568 0.2601 131DOPC H12R 8908 6.675 7.894 7.333 0.5512 1.3522 2.2765 131DOPC H12S 8909 6.699 8.028 7.221 0.8322 -1.9023 -1.1180 131DOPC C213 8910 6.538 7.896 7.163 -0.1784 -0.2401 0.2119 131DOPC H13R 8911 6.515 7.962 7.077 0.6149 2.4397 1.9070 131DOPC H13S 8912 6.440 7.863 7.206 0.4357 1.4856 3.2142 131DOPC C214 8913 6.602 7.764 7.112 0.0211 -0.5281 0.2918 131DOPC H14R 8914 6.707 7.788 7.083 -0.1022 0.0789 0.3232 131DOPC H14S 8915 6.553 7.722 7.023 0.9655 -1.4235 0.1743 131DOPC C215 8916 6.597 7.650 7.219 -0.0264 0.0450 0.7803 131DOPC H15R 8917 6.496 7.643 7.265 0.4702 -2.0277 1.6499 131DOPC H15S 8918 6.665 7.672 7.304 1.6924 -1.2712 -0.1778 131DOPC C216 8919 6.635 7.509 7.174 0.7773 0.6151 0.0197 131DOPC H16R 8920 6.652 7.436 7.256 -0.1401 -1.5712 -1.6438 131DOPC H16S 8921 6.723 7.515 7.106 0.0636 2.1296 -0.8215 131DOPC C217 8922 6.524 7.448 7.080 -0.3280 -0.2136 -0.9232 131DOPC H17R 8923 6.501 7.522 7.001 2.4572 -0.4940 -2.1043 131DOPC H17S 8924 6.425 7.429 7.126 0.7782 -0.5827 1.4641 131DOPC C218 8925 6.580 7.315 7.017 0.6293 -0.7271 0.2257 131DOPC H18R 8926 6.599 7.234 7.091 2.6242 -1.1293 -0.6605 131DOPC H18S 8927 6.668 7.336 6.953 -2.2007 1.2363 -3.3976 131DOPC H18T 8928 6.504 7.284 6.943 -0.4332 -0.3029 1.1004 131DOPC C33 8929 6.688 7.373 7.952 0.9016 -0.5688 0.1051 131DOPC H3X 8930 6.631 7.462 7.985 4.2931 2.0287 -0.4271 131DOPC H3Y 8931 6.630 7.321 7.873 -0.7092 -0.5520 1.2317 131DOPC C34 8932 6.816 7.432 7.903 0.0996 -0.1837 0.1716 131DOPC H4X 8933 6.877 7.344 7.875 -2.5065 -1.6650 -1.2461 131DOPC H4Y 8934 6.865 7.493 7.982 0.3951 1.3154 -1.1205 131DOPC C35 8935 6.806 7.517 7.777 0.4030 -0.0253 0.3253 131DOPC H5X 8936 6.760 7.616 7.795 0.7231 0.2157 -0.1476 131DOPC H5Y 8937 6.735 7.462 7.712 -1.9280 -0.4926 3.0691 131DOPC C36 8938 6.936 7.552 7.708 -0.3934 -0.7673 0.9848 131DOPC H6X 8939 7.009 7.607 7.770 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-3.0149 1.9469 131DOPC C313 8957 7.225 7.771 6.987 -0.4221 -0.1520 -0.5870 131DOPC H13X 8958 7.126 7.728 6.963 -0.7171 -2.4916 3.8662 131DOPC H13Y 8959 7.205 7.879 7.002 -0.4222 -0.2549 0.2024 131DOPC C314 8960 7.326 7.753 6.875 -0.4835 0.1728 -0.5322 131DOPC H14X 8961 7.430 7.780 6.904 -0.5273 1.9984 -1.8439 131DOPC H14Y 8962 7.334 7.645 6.849 -0.0110 0.0922 -0.0562 131DOPC C315 8963 7.283 7.829 6.748 -0.2521 0.5770 -1.0375 131DOPC H15X 8964 7.371 7.834 6.679 -1.0484 -0.0896 -2.1335 131DOPC H15Y 8965 7.255 7.934 6.769 -0.0840 0.6859 -1.3438 131DOPC C316 8966 7.166 7.754 6.684 0.7491 0.0650 -0.1880 131DOPC H16X 8967 7.076 7.750 6.750 -0.6400 0.0874 -1.9963 131DOPC H16Y 8968 7.130 7.829 6.610 -1.6965 -0.1035 0.7163 131DOPC C317 8969 7.193 7.614 6.625 -0.5209 -0.2682 -0.1648 131DOPC H17X 8970 7.235 7.547 6.703 -1.7337 -0.4621 0.3365 131DOPC H17Y 8971 7.099 7.570 6.587 -0.2661 -0.5798 -0.4492 131DOPC C318 8972 7.282 7.622 6.498 0.2588 0.3339 -0.5376 131DOPC H18X 8973 7.380 7.669 6.522 0.3060 -0.1572 0.2928 131DOPC H18Y 8974 7.305 7.523 6.453 0.2949 -0.6241 1.4365 131DOPC H18Z 8975 7.238 7.694 6.426 -2.4271 -0.8992 -0.2491 132DOPC N 8976 1.946 5.063 9.418 -0.4023 -0.6839 -0.2759 132DOPC C12 8977 1.967 5.082 9.271 -0.3010 -0.4376 0.0940 132DOPC H12A 8978 1.933 5.181 9.242 4.5032 2.5015 3.0582 132DOPC H12B 8979 1.902 5.022 9.209 -1.8466 3.1304 -2.0934 132DOPC C13 8980 2.020 4.946 9.459 0.1030 -0.5879 -0.4259 132DOPC H13A 8981 1.953 4.865 9.435 -0.6560 0.7128 -3.0538 132DOPC H13B 8982 2.110 4.944 9.399 -0.3361 2.6158 -1.3925 132DOPC H13C 8983 2.055 4.950 9.561 1.0051 -2.0350 -0.6451 132DOPC C14 8984 1.802 5.036 9.446 0.1629 0.5408 -0.4745 132DOPC H14A 8985 1.776 5.017 9.549 2.0052 0.5228 0.0156 132DOPC H14B 8986 1.749 5.129 9.429 1.7077 1.3117 -1.2182 132DOPC H14C 8987 1.752 4.962 9.386 0.5627 -0.2014 0.0855 132DOPC C15 8988 1.994 5.176 9.500 -0.4039 -0.1925 -0.5839 132DOPC H15A 8989 2.100 5.169 9.521 -0.1118 2.4181 -0.8520 132DOPC H15B 8990 1.935 5.184 9.590 1.5752 -1.4091 0.9178 132DOPC H15C 8991 1.983 5.264 9.438 0.3038 -0.1043 -0.5929 132DOPC C11 8992 2.111 5.080 9.217 -0.4902 0.4645 0.0051 132DOPC H11A 8993 2.178 5.127 9.291 -0.7777 -0.4958 0.9088 132DOPC H11B 8994 2.139 4.973 9.204 -0.3343 0.5319 -0.2183 132DOPC P 8995 2.228 5.239 9.040 -0.3850 -0.4376 0.6279 132DOPC O13 8996 2.359 5.186 9.090 -0.4540 -0.2319 0.7868 132DOPC O14 8997 2.188 5.381 9.053 -0.1750 0.5060 -0.5651 132DOPC O12 8998 2.109 5.149 9.092 0.2624 -0.1272 0.1658 132DOPC O11 8999 2.224 5.204 8.886 -0.0645 0.2680 -0.3376 132DOPC C1 9000 2.118 5.254 8.801 -0.2881 0.3640 -0.3055 132DOPC HA 9001 2.118 5.365 8.806 2.9806 0.5007 -1.2180 132DOPC HB 9002 2.020 5.226 8.846 -0.1513 1.6484 0.8418 132DOPC C2 9003 2.123 5.190 8.662 0.0581 0.7447 0.1705 132DOPC HS 9004 2.051 5.246 8.599 -0.8355 -1.1504 -0.5939 132DOPC O21 9005 2.096 5.048 8.674 -0.3030 0.2655 -0.3532 132DOPC C21 9006 1.980 5.010 8.626 0.0708 0.6213 0.2581 132DOPC O22 9007 1.905 5.076 8.556 -0.3849 0.3795 0.2692 132DOPC C22 9008 1.961 4.859 8.650 1.0568 0.1628 0.0353 132DOPC H2R 9009 1.852 4.838 8.656 0.8582 1.3070 0.7379 132DOPC H2S 9010 2.023 4.840 8.741 -1.7837 -2.4531 1.6214 132DOPC C3 9011 2.263 5.213 8.602 -0.2120 -0.7046 -0.0935 132DOPC HX 9012 2.343 5.172 8.667 0.1380 -0.6724 -0.5024 132DOPC HY 9013 2.287 5.321 8.605 -2.2089 -0.1824 -1.1970 132DOPC O31 9014 2.271 5.172 8.463 -0.1200 -0.4618 -0.2799 132DOPC C31 9015 2.310 5.045 8.450 -0.2580 -0.7283 0.1156 132DOPC O32 9016 2.354 4.981 8.545 0.0398 -0.9383 0.0874 132DOPC C32 9017 2.310 4.987 8.302 0.4003 0.0561 -0.4209 132DOPC H2X 9018 2.341 4.880 8.308 2.4939 0.5403 -1.5110 132DOPC H2Y 9019 2.211 5.001 8.255 1.0348 -1.4096 -2.3235 132DOPC C23 9020 2.010 4.771 8.531 -0.3529 -0.2306 -0.0873 132DOPC H3R 9021 1.994 4.664 8.557 -0.4782 -0.3980 -0.8382 132DOPC H3S 9022 2.117 4.790 8.510 -0.6474 -1.5747 -3.5585 132DOPC C24 9023 1.927 4.791 8.393 -0.1740 -0.0984 -0.5364 132DOPC H4R 9024 1.941 4.897 8.363 2.8169 -0.1641 0.2695 132DOPC H4S 9025 1.818 4.775 8.405 -0.3091 1.7313 1.3058 132DOPC C25 9026 1.985 4.720 8.274 0.7928 0.2255 0.1726 132DOPC H5R 9027 2.002 4.610 8.284 -1.3542 -0.4191 -2.1707 132DOPC H5S 9028 2.080 4.770 8.244 -0.0033 1.1994 -0.8153 132DOPC C26 9029 1.903 4.746 8.151 -0.6599 -0.6531 0.0383 132DOPC H6R 9030 1.900 4.855 8.129 -2.5235 0.1647 3.6169 132DOPC H6S 9031 1.796 4.723 8.168 -0.1547 -1.6761 2.2703 132DOPC C27 9032 1.952 4.679 8.021 -0.6234 -0.0338 0.3348 132DOPC H7R 9033 1.948 4.570 8.041 -1.6012 -0.0517 0.0976 132DOPC H7S 9034 2.048 4.736 8.016 -0.9716 0.4310 -1.9425 132DOPC C28 9035 1.869 4.718 7.897 1.3815 -0.0202 0.4864 132DOPC H8R 9036 1.855 4.829 7.900 -1.1859 -0.2583 -0.1203 132DOPC H8S 9037 1.778 4.659 7.920 1.1383 -0.0895 -0.6211 132DOPC C29 9038 1.927 4.680 7.766 0.7241 -0.2930 0.3507 132DOPC H9R 9039 1.876 4.600 7.710 0.9459 -1.2006 1.4208 132DOPC C210 9040 2.014 4.765 7.703 -0.3084 0.0534 -0.5849 132DOPC H10R 9041 2.051 4.736 7.603 1.0678 -0.1670 -0.0297 132DOPC C211 9042 2.087 4.880 7.777 -0.1904 0.3124 0.4180 132DOPC H11R 9043 2.195 4.867 7.753 -0.9565 -0.5480 -3.2555 132DOPC H11S 9044 2.075 4.877 7.887 -3.4155 0.5874 0.1605 132DOPC C212 9045 2.028 5.007 7.716 -0.4131 0.0644 0.2148 132DOPC H12R 9046 1.921 5.014 7.745 -0.1879 -2.2164 1.8695 132DOPC H12S 9047 2.032 5.029 7.607 -4.8944 0.9974 0.0675 132DOPC C213 9048 2.096 5.127 7.790 -0.2240 -1.2148 -0.4293 132DOPC H13R 9049 2.187 5.159 7.735 -1.4231 1.6524 -0.9269 132DOPC H13S 9050 2.126 5.104 7.895 -0.8072 2.1886 0.6059 132DOPC C214 9051 2.004 5.256 7.797 -0.5050 -0.2685 -0.4823 132DOPC H14R 9052 1.920 5.232 7.866 0.3556 -2.7953 -0.1855 132DOPC H14S 9053 1.960 5.281 7.698 -0.4090 1.1728 -0.1827 132DOPC C215 9054 2.080 5.375 7.859 -0.6225 -0.1547 0.8888 132DOPC H15R 9055 2.006 5.458 7.868 -1.6732 -1.2100 2.5912 132DOPC H15S 9056 2.162 5.404 7.790 -0.4124 0.1279 1.2528 132DOPC C216 9057 2.144 5.368 7.996 0.3328 -0.0968 -0.3753 132DOPC H16R 9058 2.183 5.468 8.025 1.1693 -0.1913 -1.1195 132DOPC H16S 9059 2.236 5.306 7.994 0.8551 0.6331 0.2729 132DOPC C217 9060 2.050 5.319 8.107 0.2480 0.1456 0.1190 132DOPC H17R 9061 2.037 5.210 8.094 0.5268 0.1019 0.1926 132DOPC H17S 9062 1.949 5.366 8.103 -1.2596 -2.8412 0.4757 132DOPC C218 9063 2.120 5.336 8.237 -0.6637 0.1369 -0.1173 132DOPC H18R 9064 2.219 5.285 8.232 0.2887 1.9549 -0.7016 132DOPC H18S 9065 2.080 5.263 8.310 1.2228 -2.1461 -1.2336 132DOPC H18T 9066 2.131 5.445 8.258 0.4382 0.3585 -1.7114 132DOPC C33 9067 2.414 5.050 8.207 -0.1921 0.4423 -0.2591 132DOPC H3X 9068 2.516 5.044 8.249 -0.5498 -1.4280 0.4526 132DOPC H3Y 9069 2.379 5.156 8.202 -0.7138 0.3627 1.1676 132DOPC C34 9070 2.413 4.990 8.066 0.2667 -0.3181 0.2351 132DOPC H4X 9071 2.315 4.989 8.013 0.8966 1.5487 -1.0928 132DOPC H4Y 9072 2.443 4.883 8.067 0.5840 -0.2356 -0.1939 132DOPC C35 9073 2.516 5.069 7.973 0.2185 0.2712 -0.2853 132DOPC H5X 9074 2.622 5.055 8.004 0.3948 0.2126 -0.9091 132DOPC H5Y 9075 2.492 5.176 7.987 -0.5696 -0.1383 2.0244 132DOPC C36 9076 2.499 5.027 7.824 -0.1577 0.2623 -0.4022 132DOPC H6X 9077 2.516 4.918 7.809 0.0919 0.0241 1.3544 132DOPC H6Y 9078 2.390 5.046 7.808 0.3031 3.0970 -0.6998 132DOPC C37 9079 2.583 5.108 7.725 0.3446 -0.1169 0.3341 132DOPC H7X 9080 2.535 5.208 7.723 -2.0418 -1.1751 -0.4968 132DOPC H7Y 9081 2.689 5.123 7.754 0.5521 -2.1933 0.8456 132DOPC C38 9082 2.581 5.035 7.588 -0.2582 -0.2837 0.8682 132DOPC H8X 9083 2.649 4.947 7.592 -0.1835 -0.2445 0.4800 132DOPC H8Y 9084 2.625 5.109 7.518 -1.9789 -1.1783 -1.2594 132DOPC C39 9085 2.450 4.988 7.532 -0.4639 -0.2815 -0.4383 132DOPC H9X 9086 2.373 5.066 7.541 1.6342 1.7707 0.7561 132DOPC C310 9087 2.406 4.864 7.501 -0.5919 0.4738 0.4162 132DOPC H10X 9088 2.301 4.845 7.473 -0.1281 -0.9962 -0.4386 132DOPC C311 9089 2.490 4.744 7.483 0.1165 0.5284 0.7678 132DOPC H11X 9090 2.511 4.701 7.583 -2.4389 -1.0421 0.7386 132DOPC H11Y 9091 2.591 4.767 7.444 -0.3148 -2.0909 -2.3379 132DOPC C312 9092 2.438 4.641 7.384 0.6435 0.6273 -0.2982 132DOPC H12X 9093 2.363 4.682 7.313 -1.3073 -1.5722 0.3746 132DOPC H12Y 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133DOPC H6X 9215 3.750 1.734 7.718 1.9115 0.5200 0.5654 133DOPC H6Y 9216 3.827 1.573 7.744 1.2265 2.5646 -1.1148 133DOPC C37 9217 3.610 1.574 7.725 -0.1447 0.7127 -0.6634 133DOPC H7X 9218 3.602 1.480 7.784 -0.9190 0.9872 -0.3210 133DOPC H7Y 9219 3.527 1.648 7.735 0.6478 1.4617 0.7372 133DOPC C38 9220 3.600 1.545 7.575 -0.3814 -0.9016 -0.1459 133DOPC H8X 9221 3.686 1.475 7.563 1.0623 1.0497 -1.7841 133DOPC H8Y 9222 3.606 1.637 7.514 2.8564 -0.4080 0.7560 133DOPC C39 9223 3.472 1.477 7.547 0.3116 0.0292 -0.5006 133DOPC H9X 9224 3.454 1.397 7.620 -0.9070 -0.4626 -1.2958 133DOPC C310 9225 3.399 1.466 7.436 0.4057 1.0552 -0.1841 133DOPC H10X 9226 3.298 1.424 7.438 0.1896 1.5336 -0.8598 133DOPC C311 9227 3.447 1.536 7.308 0.5812 -0.4345 0.3339 133DOPC H11X 9228 3.495 1.636 7.312 0.1257 -0.2240 0.6475 133DOPC H11Y 9229 3.362 1.554 7.240 0.0177 -4.7933 -0.4126 133DOPC C312 9230 3.533 1.427 7.235 0.4247 -0.3875 0.2232 133DOPC H12X 9231 3.473 1.346 7.187 -1.4160 -0.3497 2.2940 133DOPC H12Y 9232 3.606 1.388 7.309 -0.4645 -2.0499 0.2802 133DOPC C313 9233 3.613 1.490 7.123 -0.5079 0.1703 0.8560 133DOPC H13X 9234 3.554 1.505 7.030 1.5280 -1.1699 -0.7427 133DOPC H13Y 9235 3.653 1.588 7.160 -0.9092 1.2801 -1.4757 133DOPC C314 9236 3.739 1.397 7.081 0.4664 -0.0064 -0.2764 133DOPC H14X 9237 3.809 1.398 7.168 0.4015 0.7056 -0.2276 133DOPC H14Y 9238 3.692 1.300 7.057 -4.1110 1.4704 1.6415 133DOPC C315 9239 3.821 1.456 6.967 0.4340 -0.4231 -0.0348 133DOPC H15X 9240 3.854 1.556 7.003 -2.6345 -0.3441 3.0484 133DOPC H15Y 9241 3.758 1.481 6.879 0.6120 0.8666 0.1834 133DOPC C316 9242 3.935 1.355 6.943 -0.3065 0.0055 0.4961 133DOPC H16X 9243 3.980 1.330 7.042 -2.1654 2.6011 2.1458 133DOPC H16Y 9244 3.893 1.270 6.885 0.0321 0.0544 0.1736 133DOPC C317 9245 4.053 1.421 6.865 -0.1745 -0.5476 -0.1689 133DOPC H17X 9246 4.081 1.514 6.918 -1.7758 -0.8952 1.3700 133DOPC H17Y 9247 4.143 1.357 6.854 0.4435 0.1477 0.7676 133DOPC C318 9248 4.016 1.462 6.729 0.6048 0.4685 0.2982 133DOPC H18X 9249 3.941 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135DOPC H18X 9525 3.322 6.830 6.689 1.1720 0.6163 -1.0574 135DOPC H18Y 9526 3.196 6.844 6.562 1.3510 2.4339 -2.6677 135DOPC H18Z 9527 3.278 6.995 6.626 1.8152 -0.2902 2.5716 136DOPC N 9528 6.928 1.195 8.511 0.0093 -0.4554 -0.0703 136DOPC C12 9529 7.055 1.193 8.430 -0.0284 -0.3396 -0.4466 136DOPC H12A 9530 7.088 1.092 8.410 -1.0186 -0.5640 -1.0596 136DOPC H12B 9531 7.134 1.232 8.493 -0.8314 -1.7662 1.5641 136DOPC C13 9532 6.813 1.150 8.417 0.9289 0.5736 -0.2165 136DOPC H13A 9533 6.743 1.116 8.491 -0.5384 2.5420 -0.5973 136DOPC H13B 9534 6.789 1.234 8.353 -0.2629 -0.3756 -1.0381 136DOPC H13C 9535 6.845 1.062 8.364 -2.3937 -0.6375 -0.4092 136DOPC C14 9536 6.876 1.327 8.563 -0.3589 -0.9205 -0.8490 136DOPC H14A 9537 6.944 1.360 8.640 -0.1296 1.1163 -1.8748 136DOPC H14B 9538 6.880 1.390 8.475 -0.1510 -0.5963 -0.6109 136DOPC H14C 9539 6.776 1.315 8.601 0.2965 -1.4396 0.8063 136DOPC C15 9540 6.927 1.105 8.627 0.3488 -0.1477 -0.1472 136DOPC H15A 9541 6.945 1.003 8.598 -0.2328 -0.4487 0.5360 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0.5439 1.8002 0.0543 136DOPC H4S 9577 6.722 1.684 7.410 -0.8556 0.3201 -0.3054 136DOPC C25 9578 6.685 1.478 7.481 -0.0831 0.6873 0.2158 136DOPC H5R 9579 6.590 1.515 7.525 -0.9537 -0.8631 -0.3164 136DOPC H5S 9580 6.733 1.405 7.550 -2.0149 -1.3161 -0.4602 136DOPC C26 9581 6.657 1.396 7.352 0.6125 -0.1649 -0.5640 136DOPC H6R 9582 6.575 1.326 7.378 0.1393 1.2488 2.0837 136DOPC H6S 9583 6.734 1.328 7.308 0.8982 0.4768 -1.0632 136DOPC C27 9584 6.636 1.488 7.236 0.3615 0.9598 0.6789 136DOPC H7R 9585 6.724 1.533 7.186 -0.6019 0.4578 -1.5865 136DOPC H7S 9586 6.581 1.574 7.280 1.6148 1.9656 0.3243 136DOPC C28 9587 6.547 1.422 7.126 0.5308 -0.1798 -0.0644 136DOPC H8R 9588 6.513 1.496 7.050 0.7675 1.5234 1.4308 136DOPC H8S 9589 6.454 1.384 7.174 0.9202 -1.0193 0.0379 136DOPC C29 9590 6.609 1.299 7.058 0.2425 -0.7546 -0.4207 136DOPC H9R 9591 6.593 1.211 7.122 0.7953 -0.2264 0.4734 136DOPC C210 9592 6.687 1.293 6.947 0.4939 -0.0919 -0.3168 136DOPC H10R 9593 6.718 1.192 6.918 0.5853 0.0750 -0.8111 136DOPC C211 9594 6.725 1.409 6.852 0.2956 -0.5293 0.0218 136DOPC H11R 9595 6.831 1.434 6.874 0.5645 -2.3223 1.0003 136DOPC H11S 9596 6.665 1.501 6.866 -0.1686 -0.5654 -1.5075 136DOPC C212 9597 6.701 1.374 6.703 0.0233 -0.2973 -0.0726 136DOPC H12R 9598 6.763 1.284 6.681 0.2733 0.4799 -2.9674 136DOPC H12S 9599 6.738 1.463 6.648 0.3188 0.5860 1.5070 136DOPC C213 9600 6.550 1.346 6.674 0.4081 0.3429 0.3337 136DOPC H13R 9601 6.495 1.404 6.751 0.7242 0.4053 0.5187 136DOPC H13S 9602 6.531 1.239 6.697 0.3394 0.2118 -0.3147 136DOPC C214 9603 6.508 1.386 6.539 -0.4534 -0.5480 0.5932 136DOPC H14R 9604 6.570 1.343 6.458 -0.0778 2.7208 -1.0088 136DOPC H14S 9605 6.541 1.492 6.537 0.2372 -0.7461 1.1063 136DOPC C215 9606 6.352 1.376 6.521 0.6571 -0.0229 0.2129 136DOPC H15R 9607 6.322 1.443 6.604 1.8170 0.5699 0.1736 136DOPC H15S 9608 6.317 1.272 6.539 -1.0508 0.0375 -2.1636 136DOPC C216 9609 6.293 1.407 6.378 0.1144 0.1664 -0.4459 136DOPC H16R 9610 6.315 1.508 6.338 -2.4350 0.6293 -0.8569 136DOPC H16S 9611 6.184 1.398 6.396 0.1683 -1.0022 -0.6230 136DOPC C217 9612 6.343 1.318 6.272 -0.4284 0.8837 0.3010 136DOPC H17R 9613 6.303 1.214 6.274 0.1299 0.6532 -0.2218 136DOPC H17S 9614 6.453 1.305 6.279 -0.6006 -0.1521 1.3458 136DOPC C218 9615 6.303 1.360 6.131 0.1794 0.6577 0.2692 136DOPC H18R 9616 6.339 1.461 6.102 -1.4371 0.8848 -1.1199 136DOPC H18S 9617 6.193 1.352 6.117 0.2298 2.5764 -1.8562 136DOPC H18T 9618 6.347 1.296 6.053 0.0087 0.1165 0.6082 136DOPC C33 9619 7.147 2.095 7.750 0.0365 0.5467 -0.2591 136DOPC H3X 9620 7.232 2.115 7.819 1.8036 -0.2332 -2.1196 136DOPC H3Y 9621 7.058 2.133 7.806 -0.4873 -0.9545 -0.0242 136DOPC C34 9622 7.177 2.178 7.624 0.4747 0.7899 -0.2889 136DOPC H4X 9623 7.273 2.137 7.588 0.2988 -0.9119 1.0597 136DOPC H4Y 9624 7.187 2.285 7.654 1.7868 0.7758 -0.6351 136DOPC C35 9625 7.085 2.159 7.507 0.8596 -0.1654 0.2852 136DOPC H5X 9626 6.986 2.200 7.538 1.3753 0.6120 0.9438 136DOPC H5Y 9627 7.079 2.048 7.495 0.8374 -0.2995 1.4010 136DOPC C36 9628 7.132 2.212 7.372 0.3695 0.2494 -0.1287 136DOPC H6X 9629 7.110 2.321 7.372 -0.9381 0.0146 0.7765 136DOPC H6Y 9630 7.243 2.209 7.365 0.5102 -1.4834 1.8260 136DOPC C37 9631 7.079 2.147 7.244 0.5088 1.0956 0.8015 136DOPC H7X 9632 7.075 2.037 7.264 -0.6088 1.2406 1.4260 136DOPC H7Y 9633 6.972 2.175 7.241 0.4854 1.4199 2.9803 136DOPC C38 9634 7.148 2.186 7.114 -0.5366 -0.6861 0.1485 136DOPC H8X 9635 7.257 2.172 7.130 -0.6896 -0.4355 1.5670 136DOPC H8Y 9636 7.120 2.293 7.108 0.6773 -0.3509 0.1570 136DOPC C39 9637 7.095 2.094 7.004 0.0525 -0.4787 0.0282 136DOPC H9X 9638 7.138 1.993 7.009 2.6663 0.6035 2.0029 136DOPC C310 9639 7.022 2.132 6.898 -0.3740 -0.0056 0.1947 136DOPC H10X 9640 7.003 2.062 6.816 -0.5867 -1.6986 1.6335 136DOPC C311 9641 6.999 2.274 6.850 0.4485 -0.5374 -0.0732 136DOPC H11X 9642 7.069 2.352 6.888 0.4178 -1.5579 2.2818 136DOPC H11Y 9643 6.899 2.312 6.880 0.0271 -0.5673 -1.3760 136DOPC C312 9644 7.019 2.282 6.695 0.0198 0.1489 0.1728 136DOPC H12X 9645 6.929 2.235 6.650 0.1599 0.9857 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136DOPC H18X 9663 6.878 2.149 6.168 -1.1144 -1.3177 -0.7722 136DOPC H18Y 9664 6.755 2.176 6.295 -0.7168 0.5424 0.2392 136DOPC H18Z 9665 6.707 2.179 6.125 1.2053 -1.3160 0.0357 137DOPC N 9666 1.987 6.652 8.526 -0.2011 -0.4816 0.1289 137DOPC C12 9667 2.127 6.603 8.562 -0.3544 0.0010 0.1826 137DOPC H12A 9668 2.141 6.625 8.667 -0.9011 0.9700 0.0599 137DOPC H12B 9669 2.200 6.663 8.510 -0.3053 -0.0485 0.1950 137DOPC C13 9670 1.965 6.641 8.380 0.8425 -0.3907 -0.0652 137DOPC H13A 9671 1.869 6.682 8.352 0.9249 -0.5164 -0.5457 137DOPC H13B 9672 2.025 6.707 8.320 -2.8064 2.9857 -0.4309 137DOPC H13C 9673 1.964 6.536 8.354 0.9165 -0.7866 1.4260 137DOPC C14 9674 1.971 6.802 8.557 0.2322 0.3113 -0.6218 137DOPC H14A 9675 1.976 6.820 8.663 -0.4452 1.9858 -0.8334 137DOPC H14B 9676 2.041 6.874 8.517 0.0623 1.9297 1.7716 137DOPC H14C 9677 1.881 6.852 8.524 -0.2488 -0.2599 -0.1878 137DOPC C15 9678 1.875 6.579 8.592 0.3676 0.0795 -0.3527 137DOPC H15A 9679 1.885 6.472 8.580 1.2411 -0.1185 1.6767 137DOPC H15B 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8.355 0.6338 -0.5630 -0.4066 137DOPC C22 9698 2.318 6.308 8.156 0.2922 -0.0274 0.0366 137DOPC H2R 9699 2.311 6.219 8.090 0.5827 0.5921 -0.8562 137DOPC H2S 9700 2.406 6.372 8.131 1.1586 -1.6320 -1.1739 137DOPC C3 9701 2.356 5.990 8.432 0.3885 0.2025 -0.5023 137DOPC HX 9702 2.359 5.936 8.529 -1.4849 -0.0818 -0.5726 137DOPC HY 9703 2.460 6.029 8.425 2.5907 -4.6416 0.8624 137DOPC O31 9704 2.316 5.905 8.321 -0.1400 -0.5166 0.4282 137DOPC C31 9705 2.277 5.786 8.339 -0.5817 -0.0114 0.3636 137DOPC O32 9706 2.270 5.715 8.440 0.0671 -0.3590 -0.0701 137DOPC C32 9707 2.250 5.731 8.200 0.0524 0.4941 0.2880 137DOPC H2X 9708 2.342 5.692 8.153 -0.0375 1.8633 -1.0841 137DOPC H2Y 9709 2.170 5.654 8.210 1.6664 -1.1788 0.9524 137DOPC C23 9710 2.185 6.394 8.156 -0.3787 -0.0153 0.1223 137DOPC H3R 9711 2.213 6.494 8.196 -0.3389 0.1795 -0.3831 137DOPC H3S 9712 2.110 6.346 8.222 -1.7107 -1.1801 -2.1217 137DOPC C24 9713 2.128 6.406 8.019 -0.2090 -0.2062 0.1262 137DOPC H4R 9714 2.028 6.450 8.036 -0.1417 -0.3497 0.9342 137DOPC H4S 9715 2.105 6.306 7.976 1.6346 -1.1251 1.1621 137DOPC C25 9716 2.212 6.491 7.921 -0.7357 -0.1080 0.3271 137DOPC H5R 9717 2.314 6.446 7.921 -0.1903 1.0654 0.5019 137DOPC H5S 9718 2.227 6.590 7.970 0.0190 0.0767 -0.2533 137DOPC C26 9719 2.155 6.486 7.778 0.8173 0.1370 0.6778 137DOPC H6R 9720 2.065 6.551 7.772 -0.5653 -1.7394 -0.2510 137DOPC H6S 9721 2.119 6.383 7.755 -1.7991 1.1882 -0.4150 137DOPC C27 9722 2.249 6.531 7.669 -0.4228 -0.3909 0.0063 137DOPC H7R 9723 2.344 6.474 7.677 0.8996 1.6710 0.0533 137DOPC H7S 9724 2.287 6.634 7.688 -0.5036 -0.4484 0.4990 137DOPC C28 9725 2.201 6.518 7.518 -0.3415 -0.0583 -1.1376 137DOPC H8R 9726 2.137 6.427 7.519 0.2112 -0.4744 0.2619 137DOPC H8S 9727 2.291 6.504 7.455 -1.0124 1.5958 -2.5251 137DOPC C29 9728 2.115 6.634 7.493 -0.2929 -0.6548 0.2603 137DOPC H9R 9729 2.127 6.719 7.562 0.8180 -0.4905 -0.1084 137DOPC C210 9730 2.038 6.643 7.389 0.0154 -0.1569 0.0167 137DOPC H10R 9731 1.976 6.734 7.386 -0.7395 -0.5395 2.2581 137DOPC C211 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5.932 7.772 -0.7434 -0.5463 0.0396 137DOPC H6X 9767 2.215 6.010 7.810 -1.2370 0.0445 -0.2542 137DOPC H6Y 9768 2.209 5.858 7.720 0.5545 -0.2219 1.1093 137DOPC C37 9769 2.039 5.992 7.670 -0.2353 -0.5698 0.6489 137DOPC H7X 9770 1.991 5.918 7.603 -1.4401 0.9714 -0.2392 137DOPC H7Y 9771 1.974 6.059 7.731 -0.4021 -0.3397 0.2160 137DOPC C38 9772 2.118 6.085 7.565 -0.5501 -0.4626 0.7149 137DOPC H8X 9773 2.202 6.027 7.522 0.7133 -0.2333 2.7873 137DOPC H8Y 9774 2.159 6.168 7.626 -0.6663 2.7271 -3.1540 137DOPC C39 9775 2.040 6.151 7.449 -0.7426 -0.3623 0.2374 137DOPC H9X 9776 2.021 6.259 7.459 0.4804 -0.1345 0.2438 137DOPC C310 9777 2.000 6.087 7.335 -0.3977 -0.0309 1.0232 137DOPC H10X 9778 1.956 6.149 7.255 1.8082 -0.0524 -0.2708 137DOPC C311 9779 2.000 5.938 7.298 -0.2478 0.1165 0.2500 137DOPC H11X 9780 2.086 5.882 7.341 -2.3230 -0.8867 3.4149 137DOPC H11Y 9781 1.905 5.888 7.327 0.6529 -0.8636 1.6439 137DOPC C312 9782 1.996 5.906 7.144 -0.9931 -0.0402 0.9192 137DOPC H12X 9783 2.093 5.935 7.097 -1.6591 0.3318 -0.2840 137DOPC H12Y 9784 1.919 5.974 7.102 0.6633 0.9924 -0.6324 137DOPC C313 9785 1.948 5.768 7.109 -0.5882 -0.5796 0.8067 137DOPC H13X 9786 2.027 5.696 7.139 0.0268 -1.5905 -2.8099 137DOPC H13Y 9787 1.859 5.736 7.167 -2.4961 -0.7151 -2.0179 137DOPC C314 9788 1.914 5.755 6.964 0.1296 -0.1781 -0.4853 137DOPC H14X 9789 1.836 5.677 6.955 -0.0232 0.1040 -1.9185 137DOPC H14Y 9790 1.852 5.843 6.935 -1.8597 -0.3720 2.6827 137DOPC C315 9791 2.032 5.746 6.873 0.6231 0.3302 0.6573 137DOPC H15X 9792 2.117 5.689 6.916 1.2963 1.2014 0.5201 137DOPC H15Y 9793 2.075 5.843 6.839 -1.0321 0.5281 -1.0636 137DOPC C316 9794 1.999 5.665 6.746 0.1504 0.7614 -0.0575 137DOPC H16X 9795 1.975 5.565 6.789 0.7952 1.0004 0.8674 137DOPC H16Y 9796 1.917 5.716 6.690 1.9533 5.1052 0.9279 137DOPC C317 9797 2.121 5.634 6.657 -0.4899 0.1529 0.3927 137DOPC H17X 9798 2.157 5.734 6.624 -0.1362 -0.9989 -3.0028 137DOPC H17Y 9799 2.198 5.583 6.720 -0.0022 -0.2438 -0.5121 137DOPC C318 9800 2.093 5.555 6.524 -0.4474 0.1310 -0.1849 137DOPC H18X 9801 2.188 5.530 6.472 -1.4541 -0.9296 -1.6074 137DOPC H18Y 9802 2.038 5.460 6.543 -0.1700 -0.2001 -0.9888 137DOPC H18Z 9803 2.038 5.627 6.460 0.8361 2.5953 1.3481 138DOPC N 9804 7.502 8.590 9.099 0.4637 -0.8264 0.1569 138DOPC C12 9805 7.514 8.447 9.067 0.1613 0.7748 -0.4153 138DOPC H12A 9806 7.451 8.395 9.138 1.2338 -0.8596 -0.6024 138DOPC H12B 9807 7.617 8.416 9.068 0.5564 1.9923 -1.2775 138DOPC C13 9808 7.562 8.675 8.992 0.2817 0.1791 -0.6695 138DOPC H13A 9809 7.549 8.781 9.011 -2.5780 -0.1029 -0.6545 138DOPC H13B 9810 7.664 8.644 8.971 0.1569 -0.7078 -0.0107 138DOPC H13C 9811 7.498 8.663 8.907 -0.7302 0.1954 0.0738 138DOPC C14 9812 7.569 8.625 9.227 0.1415 0.8150 -0.1797 138DOPC H14A 9813 7.676 8.611 9.223 -0.0526 -2.0673 1.6528 138DOPC H14B 9814 7.558 8.730 9.249 -1.7920 0.8234 -0.9734 138DOPC H14C 9815 7.536 8.559 9.306 1.1575 1.6193 0.9533 138DOPC C15 9816 7.360 8.643 9.123 0.2727 0.6083 0.0496 138DOPC H15A 9817 7.290 8.606 9.050 0.1410 0.9406 0.0043 138DOPC H15B 9818 7.353 8.751 9.119 0.1414 0.6095 0.3155 138DOPC H15C 9819 7.337 8.623 9.226 2.1937 0.3939 0.4834 138DOPC C11 9820 7.453 8.391 8.934 -0.0679 0.3037 -0.2115 138DOPC H11A 9821 7.451 8.280 8.929 -1.8233 0.3385 -0.9164 138DOPC H11B 9822 7.348 8.427 8.936 -0.7638 -1.4959 -1.4810 138DOPC P 9823 7.658 8.393 8.770 0.1838 -0.0844 0.4488 138DOPC O13 9824 7.707 8.302 8.872 0.2370 0.4263 0.1217 138DOPC O14 9825 7.738 8.518 8.748 0.6322 -0.0005 0.2970 138DOPC O12 9826 7.516 8.440 8.819 0.1517 -0.1544 0.4806 138DOPC O11 9827 7.629 8.314 8.641 -0.1873 0.9183 -0.1628 138DOPC C1 9828 7.509 8.320 8.563 -0.0703 -0.5281 0.1751 138DOPC HA 9829 7.539 8.316 8.456 -2.4458 -2.4550 -0.5083 138DOPC HB 9830 7.454 8.416 8.573 0.1720 -0.4103 0.3897 138DOPC C2 9831 7.412 8.197 8.601 -0.1048 -0.3127 -0.0891 138DOPC HS 9832 7.383 8.214 8.707 0.3815 -1.7042 0.2929 138DOPC O21 9833 7.483 8.071 8.590 0.0267 0.3109 -0.1079 138DOPC C21 9834 7.508 8.010 8.705 -0.4416 -0.3681 -0.1374 138DOPC O22 9835 7.478 8.048 8.819 0.0832 -0.1803 -0.1683 138DOPC C22 9836 7.580 7.881 8.664 -0.0551 0.0421 -0.3828 138DOPC H2R 9837 7.556 7.795 8.730 0.4269 0.8017 0.8327 138DOPC H2S 9838 7.689 7.900 8.672 -0.0842 0.2747 -0.5361 138DOPC C3 9839 7.289 8.200 8.507 0.3008 -1.0844 0.1394 138DOPC HX 9840 7.221 8.286 8.522 0.0159 -1.2157 -0.3674 138DOPC HY 9841 7.221 8.120 8.539 1.2905 -0.9230 2.9224 138DOPC O31 9842 7.324 8.190 8.364 0.3710 -0.0451 -0.1169 138DOPC C31 9843 7.322 8.064 8.309 0.6208 -0.1343 -0.5176 138DOPC O32 9844 7.289 7.962 8.369 0.3342 0.4490 -0.0487 138DOPC C32 9845 7.356 8.084 8.161 0.7165 0.5269 0.5572 138DOPC H2X 9846 7.329 8.187 8.128 -0.2224 0.8023 2.0898 138DOPC H2Y 9847 7.464 8.071 8.139 0.0049 0.5210 -4.0866 138DOPC C23 9848 7.549 7.831 8.517 -0.8919 0.0420 -0.0103 138DOPC H3R 9849 7.573 7.913 8.446 -1.0630 -0.8357 -1.1062 138DOPC H3S 9850 7.442 7.807 8.501 -0.4107 -2.2140 -0.0763 138DOPC C24 9851 7.623 7.700 8.482 0.3348 0.6383 0.0628 138DOPC H4R 9852 7.568 7.621 8.537 1.9082 -1.7922 -1.6655 138DOPC H4S 9853 7.725 7.692 8.525 0.0002 0.4078 0.8308 138DOPC C25 9854 7.623 7.672 8.330 0.2913 -0.6110 -0.3344 138DOPC H5R 9855 7.528 7.718 8.296 -0.8702 -0.4814 2.7092 138DOPC H5S 9856 7.616 7.563 8.313 1.0579 -0.9006 1.0054 138DOPC C26 9857 7.746 7.741 8.258 -0.4811 0.0413 0.7979 138DOPC H6R 9858 7.841 7.730 8.315 0.2986 2.8040 0.1838 138DOPC H6S 9859 7.725 7.850 8.253 -1.2149 -0.1140 0.3784 138DOPC C27 9860 7.782 7.693 8.120 1.0060 -0.1614 -0.1775 138DOPC H7R 9861 7.783 7.582 8.126 -2.6926 -0.2700 0.7521 138DOPC H7S 9862 7.886 7.723 8.096 0.7310 -0.0605 -1.2551 138DOPC C28 9863 7.683 7.729 8.007 -0.3797 -0.5623 0.2630 138DOPC H8R 9864 7.580 7.715 8.047 0.1508 -0.6796 1.6389 138DOPC H8S 9865 7.693 7.659 7.922 -1.6489 -0.9540 0.4199 138DOPC C29 9866 7.696 7.874 7.982 0.4495 -0.2645 0.1259 138DOPC H9R 9867 7.669 7.936 8.069 -0.0614 1.5866 -1.2906 138DOPC C210 9868 7.722 7.939 7.868 0.2406 -0.4347 0.0902 138DOPC H10R 9869 7.737 8.048 7.867 -3.1279 0.1660 -2.8654 138DOPC C211 9870 7.761 7.867 7.739 -0.3296 0.2036 0.3643 138DOPC H11R 9871 7.668 7.856 7.678 1.6491 -2.0720 -2.5357 138DOPC H11S 9872 7.808 7.767 7.754 -1.0511 -0.3826 -1.0673 138DOPC C212 9873 7.875 7.956 7.666 0.0111 0.1578 0.6739 138DOPC H12R 9874 7.966 7.958 7.730 1.0220 -2.3096 -0.5981 138DOPC H12S 9875 7.826 8.053 7.643 2.6145 0.9889 -2.0833 138DOPC C213 9876 7.922 7.902 7.537 -0.0123 0.2580 0.2844 138DOPC H13R 9877 7.834 7.902 7.469 0.9716 -2.0130 -1.1158 138DOPC H13S 9878 7.960 7.799 7.554 -0.2119 0.1682 0.1935 138DOPC C214 9879 8.021 7.997 7.480 0.1223 0.0652 -0.2306 138DOPC H14R 9880 8.116 7.994 7.538 0.2296 0.9812 -0.3515 138DOPC H14S 9881 7.990 8.102 7.495 -1.9046 -0.6322 0.8144 138DOPC C215 9882 8.047 7.980 7.324 -0.2466 -0.7707 0.0550 138DOPC H15R 9883 7.968 8.027 7.261 0.8942 -1.1848 -1.7879 138DOPC H15S 9884 8.038 7.871 7.302 1.0928 -0.8063 -0.4167 138DOPC C216 9885 8.195 8.020 7.289 0.2452 -0.3379 -0.4957 138DOPC H16R 9886 8.260 7.939 7.328 0.1043 0.0694 0.6344 138DOPC H16S 9887 8.207 8.115 7.345 -0.2461 -0.2452 -0.5441 138DOPC C217 9888 8.208 8.040 7.135 -0.0549 0.1035 -0.3473 138DOPC H17R 9889 8.179 8.143 7.105 0.3243 0.2577 -0.2044 138DOPC H17S 9890 8.131 7.967 7.103 -0.3976 1.6946 -3.4649 138DOPC C218 9891 8.347 7.999 7.083 0.7215 -0.2003 -0.0071 138DOPC H18R 9892 8.354 7.890 7.102 -2.6056 -0.8722 -1.8080 138DOPC H18S 9893 8.419 8.064 7.138 -1.0226 3.1148 -1.3164 138DOPC H18T 9894 8.361 8.019 6.975 2.3280 2.3746 0.5862 138DOPC C33 9895 7.271 7.984 8.081 0.2037 0.2706 0.5110 138DOPC H3X 9896 7.168 8.026 8.079 0.5757 1.2404 -2.1547 138DOPC H3Y 9897 7.273 7.888 8.138 0.4153 -0.6449 -0.9801 138DOPC C34 9898 7.309 7.972 7.931 0.0507 0.1655 0.2002 138DOPC H4X 9899 7.407 7.920 7.932 -0.7551 -1.4265 0.5345 138DOPC H4Y 9900 7.315 8.078 7.899 -2.8100 0.3606 -0.0062 138DOPC C35 9901 7.199 7.897 7.857 -0.1360 -0.0468 -0.1462 138DOPC H5X 9902 7.092 7.921 7.871 -0.9800 -3.5030 0.1993 138DOPC H5Y 9903 7.193 7.790 7.885 -3.0771 -0.2274 -1.1610 138DOPC C36 9904 7.210 7.895 7.703 -0.1553 0.2471 0.6655 138DOPC H6X 9905 7.317 7.880 7.677 0.4124 3.2845 0.8672 138DOPC H6Y 9906 7.144 7.813 7.668 0.9877 0.1090 -1.2622 138DOPC C37 9907 7.167 8.030 7.650 -0.3429 -0.3173 -0.0328 138DOPC H7X 9908 7.148 8.100 7.734 -3.2777 -2.7555 1.5225 138DOPC H7Y 9909 7.253 8.071 7.592 0.5621 -2.9498 -0.6619 138DOPC C38 9910 7.052 8.033 7.556 0.3430 0.2640 -0.5523 138DOPC H8X 9911 6.960 8.010 7.614 0.2422 0.9308 -0.4374 138DOPC H8Y 9912 7.069 7.957 7.477 -0.8450 1.4705 -2.0306 138DOPC C39 9913 7.042 8.161 7.476 0.6415 -0.2937 0.1312 138DOPC H9X 9914 7.101 8.167 7.383 -0.9108 0.5533 -0.8324 138DOPC C310 9915 6.996 8.276 7.521 0.0411 -0.3547 -0.1719 138DOPC H10X 9916 6.983 8.367 7.461 -0.6270 -1.4353 -1.7365 138DOPC C311 9917 6.937 8.299 7.660 0.3233 -0.2760 0.0358 138DOPC H11X 9918 6.910 8.204 7.711 -2.6940 0.9006 0.8868 138DOPC H11Y 9919 6.846 8.360 7.642 -0.3422 -1.2809 -0.1174 138DOPC C312 9920 7.012 8.365 7.776 -0.2974 -0.3634 -0.0232 138DOPC H12X 9921 7.017 8.473 7.752 -0.0545 -0.7315 -1.7698 138DOPC H12Y 9922 7.114 8.321 7.785 -0.4032 -0.9055 -1.2937 138DOPC C313 9923 6.943 8.350 7.911 0.0047 -0.4828 -0.4636 138DOPC H13X 9924 6.841 8.391 7.899 1.3542 2.7465 -2.3243 138DOPC H13Y 9925 6.921 8.243 7.929 -0.6826 -0.1813 0.6022 138DOPC C314 9926 7.009 8.426 8.022 -0.0307 0.1698 0.5588 138DOPC H14X 9927 6.941 8.437 8.109 -1.5170 -2.3735 -0.1720 138DOPC H14Y 9928 7.092 8.363 8.060 -2.2002 -1.1858 3.4681 138DOPC C315 9929 7.060 8.558 7.980 0.7672 0.6225 -0.7316 138DOPC H15X 9930 6.975 8.622 7.951 1.5328 1.9633 -0.1196 138DOPC H15Y 9931 7.132 8.554 7.896 0.6681 2.2559 -0.9183 138DOPC C316 9932 7.141 8.630 8.092 0.5016 -0.4611 -0.5753 138DOPC H16X 9933 7.061 8.654 8.164 1.2177 -2.4862 1.0036 138DOPC H16Y 9934 7.209 8.556 8.139 1.6071 1.0061 0.2054 138DOPC C317 9935 7.214 8.761 8.051 -0.7070 0.2117 -0.0966 138DOPC H17X 9936 7.275 8.796 8.137 1.6841 0.8921 -1.9442 138DOPC H17Y 9937 7.289 8.736 7.972 0.8746 1.8906 0.7898 138DOPC C318 9938 7.125 8.879 8.007 0.0553 -0.2398 -0.1558 138DOPC H18X 9939 7.064 8.852 7.919 -0.2640 1.4933 -0.5129 138DOPC H18Y 9940 7.060 8.917 8.088 -1.4607 -1.5484 -0.7162 138DOPC H18Z 9941 7.177 8.975 7.984 -1.3901 0.8829 1.0772 139DOPC N 9942 4.572 8.339 8.825 0.2426 -0.3336 0.3802 139DOPC C12 9943 4.696 8.271 8.772 0.6516 0.5918 -0.1700 139DOPC H12A 9944 4.668 8.168 8.755 0.4007 0.7082 -0.4789 139DOPC H12B 9945 4.770 8.279 8.850 0.0875 1.0664 0.3259 139DOPC C13 9946 4.460 8.339 8.720 -0.0743 0.6908 -0.0810 139DOPC H13A 9947 4.387 8.416 8.739 -0.0698 1.0026 -1.2750 139DOPC H13B 9948 4.499 8.364 8.623 1.1008 -1.7467 -0.3007 139DOPC H13C 9949 4.415 8.242 8.707 0.6361 0.5643 -1.9184 139DOPC C14 9950 4.607 8.478 8.867 0.0231 0.4892 0.5288 139DOPC H14A 9951 4.669 8.479 8.955 0.5888 0.6748 0.1363 139DOPC H14B 9952 4.673 8.524 8.794 -0.1318 -0.4499 -0.2209 139DOPC H14C 9953 4.518 8.532 8.895 -0.3095 -0.1688 0.7683 139DOPC C15 9954 4.529 8.261 8.941 -1.4244 0.5042 -0.3456 139DOPC H15A 9955 4.602 8.280 9.019 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142DOPC H12X10473 3.800 8.046 7.554 1.2267 -2.0186 2.9139 142DOPC H12Y10474 3.963 7.987 7.497 1.9480 0.9298 2.3120 142DOPC C31310475 3.921 8.173 7.404 -0.5675 -0.1899 -0.5198 142DOPC H13X10476 3.879 8.268 7.442 -1.5027 -0.9880 0.5243 142DOPC H13Y10477 4.030 8.191 7.390 -0.4786 -0.6192 -0.4029 142DOPC C31410478 3.855 8.143 7.269 0.3643 -0.0187 -0.8963 142DOPC H14X10479 3.755 8.097 7.284 1.2267 -1.5024 0.5554 142DOPC H14Y10480 3.848 8.239 7.213 -1.5095 2.7046 3.4583 142DOPC C31510481 3.930 8.048 7.166 0.2578 -0.9878 -0.1467 142DOPC H15X10482 4.028 8.099 7.155 -0.9794 1.4415 -0.8264 142DOPC H15Y10483 3.879 8.046 7.067 -1.3931 -1.0837 0.6691 142DOPC C31610484 3.943 7.900 7.217 0.4703 -0.4217 -0.1323 142DOPC H16X10485 4.005 7.912 7.309 -0.9836 -0.1717 0.8498 142DOPC H16Y10486 3.848 7.857 7.255 1.4423 -1.0772 1.7114 142DOPC C31710487 4.018 7.801 7.121 0.0270 -0.6844 0.1494 142DOPC H17X10488 4.119 7.793 7.165 1.8200 -1.8409 -3.7408 142DOPC H17Y10489 3.967 7.702 7.132 -0.4602 -0.4663 -0.1032 142DOPC C31810490 4.034 7.822 6.975 -0.1398 -0.2771 0.0630 142DOPC H18X10491 3.938 7.836 6.919 -0.3605 -0.0498 0.4943 142DOPC H18Y10492 4.093 7.915 6.967 -0.3446 -0.0306 1.3400 142DOPC H18Z10493 4.081 7.733 6.929 -0.6732 0.7969 -2.7961 143DOPC N10494 1.640 6.117 8.572 0.1754 0.3625 0.3945 143DOPC C1210495 1.762 6.030 8.611 -0.0902 0.0643 -0.2644 143DOPC H12A10496 1.744 5.986 8.708 4.0445 0.0606 0.6820 143DOPC H12B10497 1.849 6.093 8.620 0.6381 -0.9855 0.3349 143DOPC C1310498 1.630 6.237 8.657 0.6272 0.7907 0.2030 143DOPC H13A10499 1.548 6.299 8.622 -0.2181 -1.1693 -1.4623 143DOPC H13B10500 1.632 6.214 8.762 -0.1210 -0.2731 -0.0000 143DOPC H13C10501 1.725 6.288 8.650 1.1217 -0.2208 -0.5926 143DOPC C1410502 1.513 6.046 8.591 -0.2770 0.0338 0.1516 143DOPC H14A10503 1.512 5.995 8.686 2.5332 -0.3813 0.0431 143DOPC H14B10504 1.430 6.115 8.599 1.1166 1.7414 0.4602 143DOPC H14C10505 1.490 5.973 8.514 -2.0151 -0.5655 1.1718 143DOPC C1510506 1.642 6.149 8.423 -0.6648 0.5293 -0.0422 143DOPC 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7.176 0.3443 0.6516 -0.5688 209DOPC H14X19725 0.173 7.046 7.242 0.3614 1.2619 0.0201 209DOPC H14Y19726 0.180 7.147 7.090 -1.7967 0.5012 0.7418 209DOPC C31519727 0.351 7.015 7.118 0.0541 -0.0869 -0.3164 209DOPC H15X19728 0.390 6.938 7.188 -1.3533 -2.3101 -1.8310 209DOPC H15Y19729 0.421 7.091 7.080 -0.7276 -1.3122 -4.7398 209DOPC C31619730 0.303 6.933 6.995 0.1251 -0.1028 0.0675 209DOPC H16X19731 0.219 6.865 7.020 1.4592 -1.4833 0.9430 209DOPC H16Y19732 0.267 7.006 6.919 -0.9115 0.7796 1.3583 209DOPC C31719733 0.411 6.839 6.934 0.6420 -0.4139 0.2652 209DOPC H17X19734 0.479 6.913 6.886 -0.0272 0.9605 1.3527 209DOPC H17Y19735 0.476 6.782 7.003 0.9181 -1.4768 -0.8451 209DOPC C31819736 0.345 6.736 6.836 0.7682 -0.0256 -0.6116 209DOPC H18X19737 0.247 6.774 6.800 -0.3120 -0.3831 1.7203 209DOPC H18Y19738 0.409 6.725 6.746 1.3211 -2.1329 -0.0092 209DOPC H18Z19739 0.323 6.634 6.873 -0.8560 -0.3454 -2.3315 210DOPC N19740 9.066 8.996 8.926 -0.0983 0.3645 -0.6773 210DOPC C1219741 9.029 8.997 8.780 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210DOPC H12S19811 8.788 9.168 7.090 -0.7781 1.3083 0.1587 210DOPC C21319812 8.917 9.289 6.964 0.5043 -1.1503 0.4107 210DOPC H13R19813 8.930 9.207 6.890 -0.9615 0.5511 -1.8237 210DOPC H13S19814 9.012 9.343 6.982 -1.4542 2.7244 0.0879 210DOPC C21419815 8.824 9.392 6.905 0.2790 0.1592 0.7607 210DOPC H14R19816 8.804 9.468 6.983 0.7346 -2.2662 3.3916 210DOPC H14S19817 8.721 9.360 6.877 0.4707 1.4409 -1.7205 210DOPC C21519818 8.884 9.459 6.777 0.5238 -0.4019 -0.4923 210DOPC H15R19819 8.797 9.499 6.721 0.2868 -0.1763 0.0285 210DOPC H15S19820 8.930 9.377 6.717 0.1675 -0.2973 -0.9180 210DOPC C21619821 8.997 9.564 6.802 0.3617 -0.0060 -0.6159 210DOPC H16R19822 9.084 9.522 6.857 -0.9834 -0.4248 1.3002 210DOPC H16S19823 8.970 9.642 6.877 1.4483 -0.6739 0.5131 210DOPC C21719824 9.042 9.628 6.671 0.0743 -0.3160 -0.4911 210DOPC H17R19825 9.035 9.738 6.682 -0.4290 -0.3557 -0.3672 210DOPC H17S19826 8.971 9.603 6.588 -0.6185 3.6092 -1.2958 210DOPC C21819827 9.179 9.569 6.644 -0.6162 -1.0414 -0.4096 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8.203 9.871 6.869 -0.2213 -0.6109 0.3290 210DOPC H14X19863 8.126 9.808 6.819 -1.4397 0.9199 0.1931 210DOPC H14Y19864 8.165 9.889 6.972 -2.2957 -0.2607 -0.4499 210DOPC C31519865 8.199 10.004 6.787 -0.0455 -0.1368 0.0826 210DOPC H15X19866 8.227 9.991 6.681 0.5809 -0.8234 0.3222 210DOPC H15Y19867 8.256 10.086 6.837 0.6510 -1.1589 0.9975 210DOPC C31619868 8.046 10.063 6.782 0.2276 0.4287 0.2629 210DOPC H16X19869 8.056 10.151 6.714 1.0359 0.0965 -0.0528 210DOPC H16Y19870 7.975 9.986 6.745 1.2329 -0.6798 0.5994 210DOPC C31719871 7.993 10.119 6.911 0.0084 0.6798 0.3443 210DOPC H17X19872 7.997 10.034 6.983 -0.1468 1.0418 0.7829 210DOPC H17Y19873 8.058 10.201 6.949 0.7294 -0.3208 1.3673 210DOPC C31819874 7.851 10.176 6.906 -0.5960 0.6731 -0.2719 210DOPC H18X19875 7.853 10.278 6.861 -0.4755 1.3296 1.1799 210DOPC H18Y19876 7.772 10.117 6.855 -0.9186 -1.2363 2.2157 210DOPC H18Z19877 7.814 10.204 7.007 -2.7079 -0.2292 -0.7456 211DOPC N19878 10.755 5.056 9.390 -0.2670 0.3711 -0.6408 211DOPC C1219879 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5.159 8.741 0.9272 -0.8922 -0.0004 211DOPC HX19914 10.976 5.199 8.840 0.6311 -0.1967 -0.1888 211DOPC HY19915 10.953 5.249 8.677 0.3574 0.2780 1.5278 211DOPC O3119916 11.034 5.043 8.725 -0.2109 -0.4114 0.2743 211DOPC C3119917 11.074 5.017 8.599 0.5973 -0.2198 -0.5059 211DOPC O3219918 11.043 5.077 8.499 0.1745 -0.0017 0.1946 211DOPC C3219919 11.163 4.890 8.591 0.5489 -0.0992 0.3722 211DOPC H2X19920 11.267 4.916 8.619 1.1436 -2.2521 0.2882 211DOPC H2Y19921 11.117 4.825 8.668 0.5532 1.6324 1.9156 211DOPC C2319922 10.798 5.162 8.284 0.6259 0.5347 0.0777 211DOPC H3R19923 10.905 5.177 8.312 0.7598 -4.0207 3.0096 211DOPC H3S19924 10.756 5.265 8.289 1.6591 1.0623 -1.3966 211DOPC C2419925 10.788 5.105 8.138 -0.0096 0.3973 0.0772 211DOPC H4R19926 10.804 5.182 8.060 1.2523 -2.0183 -2.2089 211DOPC H4S19927 10.687 5.059 8.131 0.4641 -0.8187 0.9488 211DOPC C2519928 10.887 4.986 8.122 -0.8291 0.2470 0.2407 211DOPC H5R19929 10.858 4.904 8.191 1.7796 1.2758 2.7153 211DOPC H5S19930 10.980 5.021 8.170 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11.246 4.468 6.877 -0.2602 -0.5135 0.8330 211DOPC C21819965 11.335 4.356 7.032 -0.0288 -0.3318 -0.5212 211DOPC H18R19966 11.242 4.314 7.075 -0.2718 1.4891 0.8608 211DOPC H18S19967 11.397 4.367 7.123 -0.4655 -0.2685 -0.2252 211DOPC H18T19968 11.378 4.290 6.954 -0.3799 0.0477 -1.0400 211DOPC C3319969 11.159 4.830 8.451 -0.4903 0.0379 -0.0083 211DOPC H3X19970 11.197 4.907 8.381 -0.3873 -0.2070 -0.2204 211DOPC H3Y19971 11.056 4.809 8.416 -0.3428 -0.2172 -0.2939 211DOPC C3419972 11.246 4.702 8.437 0.2806 0.2385 -0.4853 211DOPC H4X19973 11.207 4.611 8.487 -0.1153 0.7344 0.1115 211DOPC H4Y19974 11.340 4.718 8.495 0.3765 -0.1307 -0.5370 211DOPC C3519975 11.279 4.659 8.296 -0.0296 -0.3318 0.3209 211DOPC H5X19976 11.346 4.571 8.295 1.2599 0.6277 -0.0840 211DOPC H5Y19977 11.333 4.745 8.250 0.9773 0.6225 3.0890 211DOPC C3619978 11.158 4.609 8.215 -0.0730 -1.5428 0.4459 211DOPC H6X19979 11.090 4.696 8.206 0.4960 -1.0895 0.4171 211DOPC H6Y19980 11.186 4.579 8.111 -2.0124 -3.7220 0.4728 211DOPC 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430DOPC C3450194 11.256 5.885 5.771 0.3488 -0.5993 0.0581 430DOPC H4X50195 11.295 5.984 5.804 1.3960 -1.1134 0.4036 430DOPC H4Y50196 11.338 5.810 5.780 1.4119 0.3661 -1.3120 430DOPC C3550197 11.152 5.851 5.876 0.1324 0.5056 -0.0800 430DOPC H5X50198 11.111 5.749 5.858 -0.6937 1.2363 -2.6948 430DOPC H5Y50199 11.064 5.919 5.875 -0.3805 -0.1431 0.2029 430DOPC C3650200 11.205 5.860 6.021 -0.0702 0.0108 0.2357 430DOPC H6X50201 11.246 5.763 6.055 -1.0251 -0.2491 0.6662 430DOPC H6Y50202 11.283 5.939 6.022 0.4318 -0.4064 -1.4804 430DOPC C3750203 11.105 5.897 6.123 0.9749 -0.2648 -0.2428 430DOPC H7X50204 11.054 5.991 6.094 2.1680 0.1103 -1.1888 430DOPC H7Y50205 11.025 5.819 6.125 0.6316 0.0389 -1.5102 430DOPC C3850206 11.167 5.922 6.268 0.3648 -0.1099 0.1789 430DOPC H8X50207 11.217 6.022 6.269 -1.7004 0.9780 0.5812 430DOPC H8Y50208 11.239 5.838 6.273 1.1313 0.4479 -0.9141 430DOPC C3950209 11.053 5.923 6.371 0.5915 -0.1346 0.1101 430DOPC H9X50210 10.968 5.991 6.353 1.3044 0.1978 -2.2299 430DOPC 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430DOPC C31650228 10.884 5.631 6.921 -0.0251 0.4345 0.0320 430DOPC H16X50229 10.929 5.731 6.940 -0.1729 0.4993 0.0392 430DOPC H16Y50230 10.837 5.635 6.821 0.3034 0.0338 -0.1429 430DOPC C31750231 10.790 5.596 7.038 -0.8209 0.0468 -0.7540 430DOPC H17X50232 10.760 5.492 7.013 -0.4316 -0.5511 1.0626 430DOPC H17Y50233 10.851 5.586 7.131 -2.1935 -0.2777 0.1387 430DOPC C31850234 10.680 5.690 7.057 -0.4201 -0.7333 0.2894 430DOPC H18X50235 10.643 5.729 6.960 2.2225 0.9463 -0.1441 430DOPC H18Y50236 10.593 5.646 7.111 1.0047 -1.4642 2.0654 430DOPC H18Z50237 10.728 5.777 7.106 -0.3915 -0.1941 -0.6831 431DOPC N50238 0.401 2.293 5.047 0.4103 -0.4892 0.1680 431DOPC C1250239 0.343 2.314 4.906 0.1553 -0.3912 -0.1197 431DOPC H12A50240 0.399 2.255 4.834 0.5204 1.0291 -1.0573 431DOPC H12B50241 0.346 2.419 4.880 -1.0614 -0.4252 -0.4480 431DOPC C1350242 0.382 2.153 5.081 0.8870 0.0266 -0.8452 431DOPC H13A50243 0.369 2.146 5.188 -1.1986 2.6270 -0.8285 431DOPC H13B50244 0.283 2.122 5.049 1.1134 0.0337 -1.5695 431DOPC H13C50245 0.470 2.093 5.064 0.6500 -0.3176 -0.8734 431DOPC C1450246 0.341 2.390 5.135 -0.0359 -0.2884 0.0765 431DOPC H14A50247 0.237 2.366 5.155 0.1121 -1.1951 -0.2111 431DOPC H14B50248 0.397 2.381 5.227 0.5853 -0.3210 -0.3023 431DOPC H14C50249 0.341 2.489 5.090 -0.7383 0.2768 1.2705 431DOPC C1550250 0.547 2.323 5.038 -0.2361 -0.7969 -0.2127 431DOPC H15A50251 0.589 2.263 4.959 0.4428 -1.3262 0.5385 431DOPC H15B50252 0.609 2.302 5.124 1.7531 -1.7877 -1.8062 431DOPC H15C50253 0.556 2.426 5.006 2.1522 -1.5154 -2.2146 431DOPC C1150254 0.194 2.280 4.894 -0.3192 -0.1210 -0.7749 431DOPC H11A50255 0.131 2.348 4.956 0.8893 -0.2715 0.6753 431DOPC H11B50256 0.165 2.320 4.794 -2.1478 -1.6164 -0.9064 431DOPC P50257 0.178 2.049 4.791 0.2711 0.0029 0.2613 431DOPC O1350258 0.306 2.079 4.719 0.5291 -0.5915 0.0789 431DOPC O1450259 0.057 2.042 4.707 -0.1356 -0.1823 -1.0008 431DOPC O1250260 0.156 2.143 4.907 -0.3854 -0.1229 0.2614 431DOPC O1150261 0.202 1.914 4.859 -0.0157 0.0474 -0.4685 431DOPC 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5.481 -0.1372 0.5349 -0.7478 431DOPC H2X50280 0.444 1.915 5.499 0.0881 -2.7700 -2.0461 431DOPC H2Y50281 0.317 2.025 5.453 -2.0718 0.4129 -0.1745 431DOPC C2350282 0.042 2.184 5.335 0.6006 -0.3886 0.0744 431DOPC H3R50283 0.077 2.284 5.368 0.3122 0.1632 -1.2300 431DOPC H3S50284 0.132 2.120 5.353 0.5880 -0.1680 0.9871 431DOPC C2450285 11.548 2.148 5.414 0.3780 0.1080 -0.0809 431DOPC H4R50286 11.512 2.046 5.389 1.0881 -0.1225 -0.1975 431DOPC H4S50287 11.468 2.222 5.392 0.9476 0.4733 -1.0266 431DOPC C2550288 11.586 2.145 5.565 0.2493 0.5555 -0.7379 431DOPC H5R50289 11.648 2.233 5.592 0.1174 0.7082 -0.9328 431DOPC H5S50290 11.637 2.050 5.592 -0.2940 0.3479 -0.4310 431DOPC C2650291 11.465 2.147 5.663 -0.2122 -0.4916 0.5033 431DOPC H6R50292 11.400 2.057 5.654 -2.4646 1.2057 -1.7211 431DOPC H6S50293 11.417 2.245 5.642 1.0695 0.5994 2.4025 431DOPC C2750294 11.503 2.142 5.809 0.5757 0.5244 -0.0512 431DOPC H7R50295 11.576 2.225 5.820 -0.2354 1.1006 1.2683 431DOPC H7S50296 11.555 2.045 5.820 -1.7928 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432DOPC O1150399 9.498 2.640 4.876 -0.1631 0.2761 0.0354 432DOPC C150400 9.404 2.673 4.984 0.6101 -0.1898 -0.2019 432DOPC HA50401 9.346 2.579 5.000 0.4483 -0.2896 -1.3096 432DOPC HB50402 9.332 2.747 4.945 2.2380 1.4443 -0.2251 432DOPC C250403 9.469 2.716 5.115 -0.3240 0.1167 -0.3000 432DOPC HS50404 9.497 2.823 5.114 2.2734 -0.4742 1.0190 432DOPC O2150405 9.580 2.625 5.132 -0.1910 0.4768 0.5763 432DOPC C2150406 9.691 2.676 5.180 0.1351 0.3746 0.1282 432DOPC O2250407 9.711 2.791 5.212 0.7200 -0.4141 0.6059 432DOPC C2250408 9.795 2.563 5.182 0.2597 -0.0639 -0.4749 432DOPC H2R50409 9.775 2.509 5.087 3.1566 -0.2953 -1.0330 432DOPC H2S50410 9.776 2.500 5.272 0.9432 -0.5290 -0.6448 432DOPC C350411 9.365 2.705 5.235 0.0233 0.8336 -0.4964 432DOPC HX50412 9.325 2.602 5.242 0.3181 0.6893 -0.8836 432DOPC HY50413 9.280 2.773 5.213 -0.3374 0.8758 0.9337 432DOPC O3150414 9.435 2.733 5.364 -0.2790 0.3689 -0.5742 432DOPC C3150415 9.413 2.846 5.425 0.2642 0.4364 0.3341 432DOPC O3250416 9.327 2.927 5.391 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5.631 -0.1440 -0.4315 0.5142 432DOPC H3X50468 9.546 2.663 5.570 0.9550 -1.2216 2.1158 432DOPC H3Y50469 9.417 2.732 5.673 -0.1558 -0.8883 0.2741 432DOPC C3450470 9.626 2.782 5.743 0.1918 0.3585 -0.2516 432DOPC H4X50471 9.580 2.867 5.799 -0.9945 -0.8973 0.7460 432DOPC H4Y50472 9.725 2.806 5.697 1.0738 1.1972 1.9297 432DOPC C3550473 9.647 2.665 5.837 0.8704 0.3595 -0.0169 432DOPC H5X50474 9.643 2.567 5.786 -0.8252 1.0824 -1.3761 432DOPC H5Y50475 9.563 2.659 5.909 1.6456 -0.0896 0.8748 432DOPC C3650476 9.774 2.688 5.918 -0.7738 0.6933 -0.4334 432DOPC H6X50477 9.865 2.710 5.859 -1.0399 1.1217 -0.6908 432DOPC H6Y50478 9.761 2.774 5.987 -0.2712 0.5042 -0.0983 432DOPC C3750479 9.794 2.563 6.019 0.0092 -0.9008 0.3633 432DOPC H7X50480 9.694 2.552 6.066 -0.7582 -0.4574 -1.0920 432DOPC H7Y50481 9.815 2.476 5.954 -0.6904 -0.5730 -0.3187 432DOPC C3850482 9.903 2.589 6.121 -0.1339 -0.6788 0.0527 432DOPC H8X50483 9.996 2.619 6.067 -0.0271 1.0746 1.1102 432DOPC H8Y50484 9.929 2.493 6.171 -0.6027 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0.3030 -0.4646 432DOPC H15X50502 10.318 2.670 6.709 -0.2777 1.0432 -0.8712 432DOPC H15Y50503 10.348 2.694 6.530 2.8484 -0.3000 -0.4304 432DOPC C31650504 10.447 2.524 6.609 -0.0493 -0.3773 0.2549 432DOPC H16X50505 10.544 2.565 6.645 -0.7516 1.3364 0.2536 432DOPC H16Y50506 10.421 2.450 6.688 1.3142 1.6594 2.7533 432DOPC C31750507 10.458 2.451 6.478 -0.6643 0.0349 -0.2612 432DOPC H17X50508 10.524 2.362 6.489 0.1845 0.5219 -1.2835 432DOPC H17Y50509 10.359 2.409 6.450 -0.6875 1.0263 -1.7588 432DOPC C31850510 10.509 2.552 6.375 0.0459 -0.1929 -0.0745 432DOPC H18X50511 10.609 2.591 6.403 -0.8611 0.4864 2.4935 432DOPC H18Y50512 10.513 2.507 6.274 -0.6623 0.6590 -0.4993 432DOPC H18Z50513 10.441 2.640 6.376 -0.9918 -0.9683 0.5178 433DOPC N50514 3.694 10.484 4.718 0.0710 0.3228 -0.7805 433DOPC C1250515 3.830 10.428 4.667 0.6199 0.2424 0.0017 433DOPC H12A50516 3.857 10.475 4.574 0.4644 -1.6462 -1.0547 433DOPC H12B50517 3.809 10.325 4.641 1.3336 -0.2281 1.2251 433DOPC C1350518 3.664 10.440 4.861 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4.778 -0.5530 -0.1914 0.8435 433DOPC O1250536 3.990 10.577 4.751 0.1927 0.1527 -0.0347 433DOPC O1150537 4.087 10.568 4.979 -0.2791 0.5503 0.0210 433DOPC C150538 4.002 10.620 5.075 0.6199 0.3076 0.7848 433DOPC HA50539 3.895 10.605 5.049 1.0098 -0.0361 -0.7225 433DOPC HB50540 4.025 10.726 5.100 -0.1297 0.5754 0.3543 433DOPC C250541 4.032 10.541 5.208 0.2894 -0.4218 -0.0119 433DOPC HS50542 4.038 10.431 5.198 0.5829 -0.3487 -0.6938 433DOPC O2150543 3.941 10.589 5.307 -0.0661 0.4656 -0.0857 433DOPC C2150544 3.837 10.504 5.301 0.9481 -0.1868 0.0465 433DOPC O2250545 3.825 10.409 5.221 -0.6395 0.5624 0.4188 433DOPC C2250546 3.737 10.530 5.414 0.0123 0.6329 0.1093 433DOPC H2R50547 3.674 10.439 5.429 0.3380 0.1392 -1.4327 433DOPC H2S50548 3.674 10.615 5.379 0.0060 0.5165 -0.1610 433DOPC C350549 4.170 10.583 5.261 0.3495 0.5898 0.0682 433DOPC HX50550 4.183 10.693 5.270 0.5603 0.4790 1.3730 433DOPC HY50551 4.239 10.549 5.180 0.5386 -0.2713 0.5845 433DOPC O3150552 4.194 10.507 5.380 -0.2196 0.1085 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433DOPC C2750570 3.871 10.540 5.994 -1.5051 0.3376 -0.0743 433DOPC H7R50571 3.810 10.468 6.052 0.2315 0.3208 1.8352 433DOPC H7S50572 3.843 10.642 6.025 1.4095 2.1330 -2.6723 433DOPC C2850573 4.018 10.527 6.025 -0.3099 0.0019 0.2255 433DOPC H8R50574 4.055 10.430 5.985 -0.7210 -1.1158 2.3974 433DOPC H8S50575 4.025 10.506 6.134 0.0197 0.5552 0.3177 433DOPC C2950576 4.119 10.623 5.971 -0.3168 -0.1930 -0.2461 433DOPC H9R50577 4.159 10.609 5.870 2.5146 0.7463 0.6422 433DOPC C21050578 4.182 10.713 6.048 0.0408 0.2414 -0.0184 433DOPC H10R50579 4.264 10.773 6.008 0.8260 0.0030 1.1759 433DOPC C21150580 4.151 10.750 6.194 -0.6754 0.2578 -0.2150 433DOPC H11R50581 4.193 10.669 6.258 0.1191 -0.8753 -2.0628 433DOPC H11S50582 4.041 10.753 6.210 -0.6983 0.7595 -0.4661 433DOPC C21250583 4.223 10.883 6.245 -0.6965 0.6450 -0.2472 433DOPC H12R50584 4.328 10.870 6.211 -0.7134 -1.4098 0.3475 433DOPC H12S50585 4.217 10.897 6.355 1.2370 0.9700 -0.1491 433DOPC C21350586 4.160 11.011 6.187 -0.3100 -0.0397 0.1832 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4.477 10.420 6.685 0.6684 0.2479 -2.5352 433DOPC H14Y50638 4.589 10.519 6.790 0.3021 1.4250 -0.1826 433DOPC C31550639 4.375 10.584 6.786 -0.1116 -0.2720 -0.4743 433DOPC H15X50640 4.312 10.603 6.696 0.9314 0.6052 -1.0396 433DOPC H15Y50641 4.402 10.684 6.824 1.5911 -0.8196 -0.1530 433DOPC C31650642 4.297 10.502 6.897 0.2841 -0.0795 -0.0152 433DOPC H16X50643 4.193 10.536 6.919 1.1735 1.8190 1.5496 433DOPC H16Y50644 4.287 10.398 6.860 -0.0517 -0.8193 2.0139 433DOPC C31750645 4.374 10.488 7.026 0.1610 0.5662 -0.1270 433DOPC H17X50646 4.331 10.424 7.106 1.0911 1.4919 1.1805 433DOPC H17Y50647 4.480 10.458 7.012 0.9636 1.5756 2.9408 433DOPC C31850648 4.381 10.620 7.109 -0.4288 -0.3616 -0.2894 433DOPC H18X50649 4.433 10.615 7.207 1.2841 1.5203 -1.0151 433DOPC H18Y50650 4.449 10.691 7.057 1.6051 -1.4874 0.7122 433DOPC H18Z50651 4.280 10.664 7.105 0.1755 1.0335 -0.8038 434DOPC N50652 8.147 0.435 3.669 -0.1170 -0.1634 0.6453 434DOPC C1250653 8.203 0.491 3.798 -0.1456 -0.3396 0.2910 434DOPC H12A50654 8.153 0.586 3.807 0.3136 -0.1018 0.3411 434DOPC H12B50655 8.306 0.517 3.777 -0.1228 -2.4181 -3.0753 434DOPC C1350656 8.207 0.295 3.649 1.2338 0.1206 -0.5918 434DOPC H13A50657 8.144 0.221 3.698 0.2890 -0.0774 -2.0446 434DOPC H13B50658 8.206 0.272 3.544 0.2613 -1.0577 -0.3525 434DOPC H13C50659 8.306 0.276 3.687 1.3175 -1.4594 -1.4893 434DOPC C1450660 8.209 0.517 3.554 -0.5658 0.0272 -0.1584 434DOPC H14A50661 8.178 0.620 3.559 0.6850 0.5271 -1.8685 434DOPC H14B50662 8.314 0.497 3.541 0.0031 2.0813 0.8569 434DOPC H14C50663 8.153 0.496 3.464 -0.7601 -0.4413 0.0659 434DOPC C1550664 8.000 0.445 3.660 -0.3478 -0.7935 -0.2808 434DOPC H15A50665 7.959 0.396 3.572 -0.1644 -0.6767 -0.4315 434DOPC H15B50666 7.963 0.545 3.672 1.5752 -0.0924 0.0905 434DOPC H15C50667 7.954 0.403 3.748 -0.7288 0.7878 0.2961 434DOPC C1150668 8.179 0.414 3.922 -0.0073 0.3810 -0.8584 434DOPC H11A50669 8.231 0.316 3.925 -0.3496 0.2089 1.9086 434DOPC H11B50670 8.229 0.467 4.006 -1.1898 0.2661 -0.0634 434DOPC P50671 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434DOPC H14X50775 7.680 0.615 5.858 -0.2731 -0.0029 -0.7683 434DOPC H14Y50776 7.515 0.549 5.885 -0.2759 1.2967 0.3592 434DOPC C31550777 7.673 0.492 6.026 0.1028 -0.1042 -0.2769 434DOPC H15X50778 7.783 0.474 6.022 0.2641 0.5435 0.7886 434DOPC H15Y50779 7.624 0.397 6.056 -0.0815 0.1865 0.3547 434DOPC C31650780 7.624 0.601 6.126 0.4996 -0.0992 0.4282 434DOPC H16X50781 7.516 0.614 6.103 0.6817 0.6574 -0.0606 434DOPC H16Y50782 7.632 0.555 6.227 -0.4262 0.5576 0.8259 434DOPC C31750783 7.703 0.731 6.128 0.1152 -0.5000 -0.7233 434DOPC H17X50784 7.814 0.722 6.132 0.3806 1.7489 -1.2860 434DOPC H17Y50785 7.683 0.791 6.036 1.4722 -0.4521 -1.0050 434DOPC C31850786 7.665 0.830 6.249 -0.4075 0.0460 1.4752 434DOPC H18X50787 7.672 0.936 6.214 0.3937 -0.5730 -0.3722 434DOPC H18Y50788 7.559 0.799 6.263 0.5609 -4.0358 0.8882 434DOPC H18Z50789 7.717 0.806 6.344 -0.1573 2.1510 1.9272 435DOPC N50790 1.380 9.523 4.797 -0.3604 -0.2288 -0.2973 435DOPC C1250791 1.470 9.505 4.917 -0.8232 -0.8670 0.0187 435DOPC 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435DOPC H14X50913 1.866 9.434 6.712 0.4325 -0.4571 1.4118 435DOPC H14Y50914 2.038 9.427 6.769 -1.5974 0.7551 0.2355 435DOPC C31550915 1.990 9.609 6.667 0.3116 0.1571 -0.0917 435DOPC H15X50916 1.928 9.645 6.582 -2.3073 -1.3661 1.0793 435DOPC H15Y50917 2.096 9.621 6.635 0.8618 -0.9038 1.2323 435DOPC C31650918 1.953 9.688 6.788 -0.2398 -0.4353 0.3220 435DOPC H16X50919 1.987 9.643 6.884 -1.9384 -1.6081 0.4179 435DOPC H16Y50920 2.001 9.787 6.772 0.9299 -1.2093 -1.1951 435DOPC C31750921 1.812 9.732 6.805 0.7313 0.2702 -0.5245 435DOPC H17X50922 1.755 9.751 6.712 0.8903 2.8883 -0.1670 435DOPC H17Y50923 1.776 9.636 6.848 3.8683 -0.6640 0.3109 435DOPC C31850924 1.795 9.849 6.903 -0.1137 -0.0200 -0.4955 435DOPC H18X50925 1.853 9.942 6.883 -0.8371 0.5233 -0.0953 435DOPC H18Y50926 1.686 9.869 6.911 -0.1392 0.8332 -2.3851 435DOPC H18Z50927 1.825 9.826 7.007 -3.0418 1.4912 0.7829 436DOPC N50928 1.150 0.195 4.745 -0.4128 0.2294 -0.1645 436DOPC C1250929 1.283 0.221 4.815 -0.1074 -0.0225 -0.0247 436DOPC 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439DOPC H4R51390 10.678 4.301 5.663 -1.2739 -0.6747 1.8171 439DOPC H4S51391 10.608 4.463 5.707 0.7792 -0.4509 2.4455 439DOPC C2551392 10.780 4.413 5.817 0.4181 0.1061 0.0312 439DOPC H5R51393 10.802 4.517 5.849 -0.9908 0.0987 1.1312 439DOPC H5S51394 10.873 4.353 5.807 0.0876 -0.3128 -0.6072 439DOPC C2651395 10.687 4.339 5.918 -0.7508 -0.3480 0.3310 439DOPC H6R51396 10.643 4.243 5.885 0.8055 -1.8462 2.3510 439DOPC H6S51397 10.603 4.407 5.942 0.9725 1.6918 0.9226 439DOPC C2751398 10.767 4.323 6.047 0.2426 -0.0650 -0.6238 439DOPC H7R51399 10.764 4.420 6.099 -1.5394 -0.9522 1.0244 439DOPC H7S51400 10.873 4.307 6.016 0.5271 0.8804 -0.1751 439DOPC C2851401 10.725 4.215 6.147 0.2942 0.2762 0.0936 439DOPC H8R51402 10.797 4.211 6.230 1.1174 2.1560 -0.4673 439DOPC H8S51403 10.730 4.111 6.109 1.7242 0.2603 0.2774 439DOPC C2951404 10.584 4.236 6.205 0.3752 -0.6983 0.3199 439DOPC H9R51405 10.496 4.218 6.142 0.6411 1.5419 -0.7876 439DOPC C21051406 10.564 4.278 6.329 -0.2270 0.5877 -0.0264 439DOPC H10R51407 10.460 4.296 6.360 -0.3031 -1.3471 1.0135 439DOPC C21151408 10.656 4.311 6.442 -0.2114 -0.0246 0.3179 439DOPC H11R51409 10.655 4.422 6.451 -2.0092 0.1622 -1.5198 439DOPC H11S51410 10.759 4.275 6.421 -0.3854 -0.5493 0.3550 439DOPC C21251411 10.637 4.246 6.579 0.7961 0.6117 0.5501 439DOPC H12R51412 10.671 4.140 6.581 0.2054 0.4191 0.7062 439DOPC H12S51413 10.531 4.234 6.611 1.2483 -2.0422 1.3325 439DOPC C21351414 10.725 4.314 6.681 0.0364 0.4872 -0.9362 439DOPC H13R51415 10.663 4.387 6.737 1.6246 1.2045 -0.0456 439DOPC H13S51416 10.812 4.361 6.630 0.1206 -0.0777 -1.3266 439DOPC C21451417 10.788 4.220 6.788 -0.7000 0.4158 -0.6479 439DOPC H14R51418 10.836 4.135 6.736 1.2272 0.9747 0.1276 439DOPC H14S51419 10.710 4.176 6.854 -1.5965 -0.6486 -2.3404 439DOPC C21551420 10.901 4.289 6.874 -0.0657 0.0077 -1.0658 439DOPC H15R51421 10.855 4.369 6.936 2.6215 1.5266 -0.8796 439DOPC H15S51422 10.968 4.358 6.819 -0.5211 0.2464 -1.3254 439DOPC C21651423 10.988 4.191 6.951 -0.5292 -0.3988 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10.624 6.221 -0.4956 0.1644 0.8035 443DOPC H4X51989 3.213 10.712 6.186 3.2412 1.7532 -2.2014 443DOPC H4Y51990 3.378 10.654 6.233 -0.4994 0.8150 -0.5477 443DOPC C3551991 3.211 10.571 6.349 -0.2312 0.1880 -0.8427 443DOPC H5X51992 3.212 10.649 6.428 -0.9212 0.9447 -1.5727 443DOPC H5Y51993 3.270 10.493 6.402 -1.6857 1.1293 2.4516 443DOPC C3651994 3.069 10.506 6.328 0.1038 -0.0148 -0.1426 443DOPC H6X51995 3.000 10.592 6.314 -0.0109 -0.1411 -0.3497 443DOPC H6Y51996 3.060 10.438 6.241 1.1172 -0.2698 -0.0682 443DOPC C3751997 3.017 10.424 6.440 -0.7410 -0.0157 0.2845 443DOPC H7X51998 3.049 10.318 6.432 -2.5645 -0.4708 -2.1083 443DOPC H7Y51999 3.060 10.471 6.530 -0.9606 -1.4840 1.1918 443DOPC C3852000 2.865 10.427 6.458 0.6996 0.3835 -0.7869 443DOPC H8X52001 2.834 10.354 6.536 2.3566 0.5176 0.0259 443DOPC H8Y52002 2.822 10.393 6.361 -0.5195 0.0468 -0.1417 443DOPC C3952003 2.809 10.567 6.488 -0.0435 0.1174 -0.1011 443DOPC H9X52004 2.884 10.646 6.474 -0.1786 -0.1156 -2.4902 443DOPC C31052005 2.688 10.603 6.529 -0.0669 -0.3867 -0.6199 443DOPC H10X52006 2.679 10.703 6.576 -1.0228 -0.9597 0.4602 443DOPC C31152007 2.571 10.507 6.556 -0.1154 0.4096 0.1464 443DOPC H11X52008 2.605 10.403 6.539 -0.3133 0.5079 -0.8771 443DOPC H11Y52009 2.494 10.528 6.480 0.3791 -2.8306 -1.4403 443DOPC C31252010 2.503 10.500 6.699 -0.9550 0.1789 -0.2371 443DOPC H12X52011 2.581 10.459 6.766 1.0525 -0.8372 -2.9975 443DOPC H12Y52012 2.413 10.435 6.691 -1.7702 1.2740 -0.2223 443DOPC C31352013 2.464 10.643 6.752 0.0406 0.1569 0.1495 443DOPC H13X52014 2.553 10.707 6.768 -0.8112 1.0920 1.3154 443DOPC H13Y52015 2.391 10.683 6.678 0.0221 0.5343 0.3717 443DOPC C31452016 2.386 10.628 6.884 0.9089 0.2936 0.5881 443DOPC H14X52017 2.282 10.589 6.876 1.0781 0.0936 -0.7826 443DOPC H14Y52018 2.440 10.550 6.941 0.2240 -1.0960 -0.6208 443DOPC C31552019 2.372 10.753 6.970 -0.5064 -0.6015 -0.0695 443DOPC H15X52020 2.355 10.840 6.903 -1.3711 -0.8432 -0.1712 443DOPC H15Y52021 2.460 10.768 7.036 -0.7780 -0.6127 0.2996 443DOPC 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453DOPC C3453368 9.376 0.990 5.152 -0.0353 0.7021 0.7026 453DOPC H4X53369 9.485 0.984 5.170 0.0520 1.2006 0.3336 453DOPC H4Y53370 9.320 0.905 5.197 1.5907 -0.3461 0.8191 453DOPC C3553371 9.331 1.126 5.205 0.5367 0.6260 0.3894 453DOPC H5X53372 9.222 1.134 5.186 0.7120 1.2132 -0.3987 453DOPC H5Y53373 9.383 1.213 5.159 0.5583 1.0171 1.1520 453DOPC C3653374 9.360 1.149 5.355 0.3988 -0.2555 0.8270 453DOPC H6X53375 9.302 1.066 5.399 -1.4627 -0.1750 -1.3300 453DOPC H6Y53376 9.469 1.143 5.379 0.1167 -2.4088 1.7524 453DOPC C3753377 9.312 1.284 5.413 0.5654 0.7097 -0.3350 453DOPC H7X53378 9.357 1.282 5.515 2.6142 -0.9892 -1.2081 453DOPC H7Y53379 9.352 1.376 5.364 1.1916 0.1729 -0.8413 453DOPC C3853380 9.154 1.306 5.408 -0.0029 0.7273 -0.1371 453DOPC H8X53381 9.102 1.209 5.403 0.1265 0.5264 1.8108 453DOPC H8Y53382 9.133 1.340 5.304 -0.3646 1.7767 0.2665 453DOPC C3953383 9.093 1.400 5.509 0.4201 0.3200 0.5802 453DOPC H9X53384 9.076 1.498 5.463 1.7686 1.1009 1.6793 453DOPC C31053385 9.097 1.383 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0.8078 -0.0039 -0.5717 454DOPC H3Y53505 11.468 9.213 5.671 0.5798 -1.2040 -0.9128 454DOPC C3453506 11.410 9.007 5.735 0.8672 0.1685 -0.1052 454DOPC H4X53507 11.495 8.968 5.676 0.0528 -0.7963 -0.6786 454DOPC H4Y53508 11.319 8.945 5.715 -1.1553 2.8818 0.0729 454DOPC C3553509 11.439 8.991 5.882 -0.4426 0.3606 -0.1639 454DOPC H5X53510 11.355 9.021 5.948 1.1585 -0.4335 2.4177 454DOPC H5Y53511 11.524 9.058 5.908 -0.0963 0.7053 -2.0275 454DOPC C3653512 11.497 8.854 5.923 0.0231 0.0329 0.3619 454DOPC H6X53513 11.592 8.827 5.872 1.0823 2.4236 0.9527 454DOPC H6Y53514 11.504 8.846 6.034 0.3825 -0.7630 0.2936 454DOPC C3753515 11.413 8.727 5.878 0.8411 0.2112 -0.0316 454DOPC H7X53516 11.306 8.748 5.898 -0.0414 -0.7488 -3.1838 454DOPC H7Y53517 11.415 8.719 5.768 0.9869 -0.5353 0.0238 454DOPC C3853518 11.464 8.595 5.943 0.0153 -0.3168 0.9959 454DOPC H8X53519 11.483 8.599 6.053 0.4540 -1.7122 0.9826 454DOPC H8Y53520 11.564 8.584 5.896 -0.4179 0.0910 -0.0449 454DOPC C3953521 11.385 8.473 5.903 -0.0063 0.0686 0.2608 454DOPC H9X53522 11.428 8.414 5.821 -0.9255 0.4648 -0.5138 454DOPC C31053523 11.276 8.432 5.971 -0.6135 0.4941 0.1076 454DOPC H10X53524 11.229 8.342 5.927 0.1798 1.1586 -2.2212 454DOPC C31153525 11.204 8.501 6.080 -0.3665 -0.0056 -0.7624 454DOPC H11X53526 11.115 8.554 6.040 0.3888 2.0671 0.1595 454DOPC H11Y53527 11.267 8.572 6.139 -0.0432 -0.5294 -0.4737 454DOPC C31253528 11.164 8.404 6.196 0.2101 -0.0937 0.3651 454DOPC H12X53529 11.142 8.467 6.285 1.6801 -0.2251 0.8455 454DOPC H12Y53530 11.250 8.340 6.223 0.2842 0.2940 1.0781 454DOPC C31353531 11.051 8.310 6.154 -0.3612 -0.3861 0.0949 454DOPC H13X53532 10.959 8.360 6.117 -0.2756 -1.0347 -1.0446 454DOPC H13Y53533 11.088 8.244 6.073 -0.3471 0.7733 -0.8732 454DOPC C31453534 10.990 8.220 6.264 0.5809 0.3283 -0.1246 454DOPC H14X53535 11.074 8.152 6.290 -0.4632 -1.7730 -1.9298 454DOPC H14Y53536 10.947 8.282 6.345 -3.5933 -2.0865 -0.2581 454DOPC C31553537 10.872 8.133 6.209 -0.8920 -0.0448 -0.1534 454DOPC H15X53538 10.833 8.074 6.295 2.4839 -0.7009 1.1059 454DOPC H15Y53539 10.913 8.060 6.136 0.8885 -0.1148 0.8452 454DOPC C31653540 10.753 8.202 6.145 0.0358 0.2765 -0.0204 454DOPC H16X53541 10.721 8.283 6.213 3.4000 0.8129 1.1120 454DOPC H16Y53542 10.774 8.241 6.043 -0.1124 -1.6586 -0.8447 454DOPC C31753543 10.632 8.108 6.118 0.4613 -0.4124 -0.1274 454DOPC H17X53544 10.559 8.152 6.048 -0.2172 -1.3212 -0.0083 454DOPC H17Y53545 10.670 8.016 6.069 1.8641 0.8425 -1.4945 454DOPC C31853546 10.550 8.071 6.250 -0.1876 0.0867 -0.5921 454DOPC H18X53547 10.508 8.158 6.304 0.9897 -0.1300 0.7294 454DOPC H18Y53548 10.493 7.977 6.230 0.6413 -0.7306 0.7220 454DOPC H18Z53549 10.619 8.021 6.321 -2.1018 -2.9398 -0.6713 455DOPC N53550 4.128 11.048 4.582 -0.2301 -0.2897 0.4534 455DOPC C1253551 4.134 11.053 4.735 -0.3964 -0.2578 -0.1161 455DOPC H12A53552 4.213 10.986 4.765 -1.2643 -0.3154 2.1908 455DOPC H12B53553 4.045 11.012 4.780 0.1116 -0.6069 0.5800 455DOPC C1353554 4.008 11.128 4.530 0.2311 -0.1312 -1.0829 455DOPC H13A53555 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3.965 10.928 5.395 -0.0978 0.3315 -0.0428 455DOPC O3253590 3.847 10.945 5.414 0.2622 0.3464 -0.1630 455DOPC C3253591 4.067 10.868 5.494 0.0887 -0.0123 0.3723 455DOPC H2X53592 4.071 10.758 5.476 -0.2777 -0.5118 2.9309 455DOPC H2Y53593 4.163 10.922 5.482 0.6290 -1.1945 -1.0383 455DOPC C2353594 4.213 11.470 5.533 -0.4829 -0.4014 -0.5204 455DOPC H3R53595 4.318 11.453 5.565 -0.0570 1.8877 -0.5429 455DOPC H3S53596 4.144 11.434 5.612 1.0618 -1.7620 0.2910 455DOPC C2453597 4.192 -0.008 5.506 -0.0323 -0.4230 -0.1253 455DOPC H4R53598 4.104 0.013 5.440 0.1648 -2.1100 -0.9960 455DOPC H4S53599 4.287 0.014 5.453 0.8998 -0.4190 1.4902 455DOPC C2553600 4.188 0.079 5.633 -0.1837 -0.4578 -0.5124 455DOPC H5R53601 4.121 0.039 5.712 -0.6839 0.4577 -0.4555 455DOPC H5S53602 4.132 0.172 5.612 -0.9062 -0.4824 1.1252 455DOPC C2653603 4.320 0.122 5.689 0.2741 0.5225 0.4020 455DOPC H6R53604 4.378 0.169 5.607 -0.8355 3.4174 1.1553 455DOPC H6S53605 4.375 0.040 5.740 1.1585 1.0372 0.2891 455DOPC C2753606 4.315 0.230 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0.1998 1.3478 455DOPC H13S53624 4.828 0.751 5.948 1.0537 -0.6503 0.1593 455DOPC C21453625 4.796 0.650 6.135 0.3034 0.4106 0.9453 455DOPC H14R53626 4.902 0.617 6.124 0.9131 2.7799 -1.4259 455DOPC H14S53627 4.730 0.574 6.182 1.5231 -1.0723 0.3276 455DOPC C21553628 4.802 0.786 6.219 -0.3399 0.0217 0.4256 455DOPC H15R53629 4.871 0.854 6.165 0.2688 0.5534 1.8357 455DOPC H15S53630 4.849 0.772 6.319 -0.6130 1.4526 0.7763 455DOPC C21653631 4.664 0.833 6.246 0.2413 0.8566 0.1931 455DOPC H16R53632 4.610 0.747 6.293 1.1470 0.0190 -0.2743 455DOPC H16S53633 4.620 0.858 6.148 1.3465 -1.5744 -0.9992 455DOPC C21753634 4.670 0.963 6.339 -0.2043 -0.3126 -0.1732 455DOPC H17R53635 4.722 1.037 6.274 0.5892 -0.0689 0.7174 455DOPC H17S53636 4.748 0.941 6.415 -1.5554 -1.5941 0.8851 455DOPC C21853637 4.539 1.034 6.388 -0.6109 -0.3741 0.3663 455DOPC H18R53638 4.462 1.031 6.308 -1.0305 -2.5807 0.7761 455DOPC H18S53639 4.552 1.141 6.415 -0.9562 -0.0609 -0.6448 455DOPC H18T53640 4.498 0.990 6.482 1.1302 0.6022 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8.147 5.566 0.2052 2.1491 1.8415 470DOPC H6Y55722 10.848 8.153 5.495 0.1514 0.2355 1.8401 470DOPC C3755723 10.762 8.335 5.577 0.9408 -0.5428 0.3046 470DOPC H7X55724 10.815 8.410 5.514 1.7052 -0.0821 1.4714 470DOPC H7Y55725 10.658 8.370 5.593 0.4233 -2.0443 0.3758 470DOPC C3855726 10.824 8.326 5.718 0.4081 -0.0612 -0.3476 470DOPC H8X55727 10.749 8.255 5.760 1.1007 -0.7043 -0.1871 470DOPC H8Y55728 10.802 8.423 5.768 -0.0098 0.3217 -1.2392 470DOPC C3955729 10.965 8.288 5.712 -0.7261 -0.9365 -0.1897 470DOPC H9X55730 11.028 8.366 5.668 0.3599 0.9412 4.1651 470DOPC C31055731 11.025 8.185 5.765 0.5760 -1.0170 -0.0357 470DOPC H10X55732 11.134 8.183 5.777 0.6285 -0.5438 -0.4142 470DOPC C31155733 10.944 8.072 5.826 0.0982 0.0531 -0.9381 470DOPC H11X55734 10.835 8.089 5.836 0.0705 -0.0681 -1.0227 470DOPC H11Y55735 10.984 8.069 5.930 -1.8835 3.4104 0.0552 470DOPC C31255736 10.974 7.947 5.751 -0.0847 -0.3770 0.5260 470DOPC H12X55737 10.968 7.965 5.641 -0.6953 0.1419 0.6417 470DOPC H12Y55738 10.891 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470DOPC H18X55755 11.577 7.796 5.404 -1.1393 -0.2540 1.1160 470DOPC H18Y55756 11.517 7.883 5.256 1.5324 1.1898 -0.7494 470DOPC H18Z55757 11.505 7.963 5.414 0.2480 -0.7789 1.0275 471DOPC N55758 2.776 11.615 4.820 -0.2431 -0.0144 -0.0091 471DOPC C1255759 2.661 11.585 4.909 -0.0679 -0.2456 1.1790 471DOPC H12A55760 2.570 11.589 4.853 0.4339 -2.7478 0.0715 471DOPC H12B55761 2.643 11.671 4.973 2.1770 0.5455 0.8622 471DOPC C1355762 2.781 11.521 4.708 0.5396 -0.3138 0.3720 471DOPC H13A55763 2.759 11.421 4.744 0.6631 -0.4814 -0.0120 471DOPC H13B55764 2.701 11.535 4.637 1.5778 0.6839 -0.6590 471DOPC H13C55765 2.876 11.536 4.659 -0.3021 1.9589 -0.6803 471DOPC C1455766 2.901 11.608 4.901 0.3491 -0.1592 0.4042 471DOPC H14A55767 2.892 11.657 4.996 0.0234 -0.4719 0.5352 471DOPC H14B55768 2.930 11.505 4.918 3.6207 0.0438 -2.6962 471DOPC H14C55769 2.986 11.641 4.842 1.2351 -1.3312 0.9689 471DOPC C1555770 2.759 0.129 4.758 -0.6143 -0.0463 -0.8012 471DOPC H15A55771 2.832 0.147 4.680 -0.4835 -2.3493 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471DOPC O2255789 2.729 11.427 5.589 -0.2240 0.6284 0.1873 471DOPC C2255790 2.652 11.207 5.658 0.0464 -0.0031 0.5723 471DOPC H2R55791 2.750 11.173 5.617 -1.2835 -2.5541 -0.6825 471DOPC H2S55792 2.575 11.136 5.622 0.9180 -1.7956 2.0946 471DOPC C355793 2.378 11.537 5.474 -0.3641 -0.5223 0.4712 471DOPC HX55794 2.290 11.488 5.426 -1.0107 0.7323 0.3525 471DOPC HY55795 2.381 11.631 5.417 -1.6972 0.1096 1.3795 471DOPC O3155796 2.347 11.545 5.614 0.4813 -0.1557 -0.1559 471DOPC C3155797 2.397 0.016 5.678 -0.0308 -0.8421 -0.1640 471DOPC O3255798 2.436 0.124 5.629 -0.1180 0.3248 0.0451 471DOPC C3255799 2.391 11.621 5.820 -0.3557 0.2397 -0.8508 471DOPC H2X55800 2.324 11.689 5.877 -1.9881 -1.3491 -0.7758 471DOPC H2Y55801 2.358 11.518 5.845 -1.4478 1.1072 1.5865 471DOPC C2355802 2.662 11.212 5.815 0.6019 0.2489 -0.1734 471DOPC H3R55803 2.665 11.109 5.856 0.9169 0.8996 1.4806 471DOPC H3S55804 2.579 11.269 5.861 -0.7566 -1.8010 0.0451 471DOPC C2455805 2.787 11.284 5.847 0.1770 0.1405 -0.8874 471DOPC H4R55806 2.781 11.394 5.829 -0.8367 0.0600 -1.0844 471DOPC H4S55807 2.866 11.255 5.774 2.1367 2.9837 -0.0752 471DOPC C2555808 2.826 11.241 5.990 -0.2010 -0.2545 -0.0153 471DOPC H5R55809 2.815 11.132 6.008 -1.3375 0.1094 1.7083 471DOPC H5S55810 2.748 11.285 6.055 1.4552 0.2845 1.7233 471DOPC C2655811 2.951 11.299 6.036 0.3618 -0.4664 -0.1344 471DOPC H6R55812 2.934 11.409 6.043 -4.3956 -1.0084 -0.0449 471DOPC H6S55813 3.031 11.278 5.962 0.3571 1.8390 -0.8838 471DOPC C2755814 2.985 11.250 6.174 0.0031 0.5737 0.1225 471DOPC H7R55815 3.011 11.142 6.168 -2.6453 -0.0532 -1.9660 471DOPC H7S55816 2.895 11.252 6.238 -0.8731 -2.5613 -0.7830 471DOPC C2855817 3.099 11.325 6.248 0.2770 0.4929 -0.0376 471DOPC H8R55818 3.105 11.288 6.353 0.4010 1.6209 0.3681 471DOPC H8S55819 3.075 11.433 6.262 0.7982 0.2512 3.6003 471DOPC C2955820 3.230 11.313 6.189 0.5064 -0.2225 0.6471 471DOPC H9R55821 3.229 11.362 6.090 0.0017 -1.6331 -0.0738 471DOPC C21055822 3.340 11.254 6.234 0.3151 0.0789 0.3422 471DOPC H10R55823 3.433 11.258 6.176 -0.1761 -0.2619 -0.4778 471DOPC C21155824 3.351 11.185 6.362 0.2023 0.5967 -0.0549 471DOPC H11R55825 3.293 11.243 6.437 0.6482 2.9491 -1.4216 471DOPC H11S55826 3.457 11.189 6.395 0.1743 1.4624 -0.0558 471DOPC C21255827 3.316 11.034 6.351 -0.9548 0.7374 0.0513 471DOPC H12R55828 3.387 10.988 6.279 1.3595 -1.7815 3.5942 471DOPC H12S55829 3.217 11.030 6.301 -1.9204 -1.9162 1.9410 471DOPC C21355830 3.316 10.961 6.484 0.6363 -0.2193 0.6319 471DOPC H13R55831 3.416 10.978 6.529 -0.4451 2.3660 2.3198 471DOPC H13S55832 3.320 10.853 6.461 -0.8302 -0.3082 0.7217 471DOPC C21455833 3.201 10.997 6.582 0.3917 0.1945 0.1256 471DOPC H14R55834 3.104 10.967 6.538 0.5064 1.5903 -1.1231 471DOPC H14S55835 3.186 11.105 6.601 -0.2973 -0.0560 1.0936 471DOPC C21555836 3.225 10.924 6.712 0.0818 0.4679 -0.2771 471DOPC H15R55837 3.124 10.933 6.759 0.5413 0.1668 0.7870 471DOPC H15S55838 3.296 10.954 6.792 0.3806 -1.6850 0.3136 471DOPC C21655839 3.233 10.772 6.683 -0.1480 -0.8033 0.0767 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10.328 0.193 5.820 -0.7120 2.1038 0.6189 489DOPC C21858329 10.386 0.344 5.969 0.2178 -0.3431 0.5927 489DOPC H18R58330 10.462 0.396 5.907 -0.0896 -1.4570 -0.7569 489DOPC H18S58331 10.404 0.353 6.078 1.0179 -2.4572 0.6650 489DOPC H18T58332 10.287 0.393 5.957 0.5400 -0.1154 -1.5106 489DOPC C3358333 10.976 11.075 5.450 0.1349 -0.4676 -0.2124 489DOPC H3X58334 10.924 11.089 5.353 1.3025 -0.1416 -0.8142 489DOPC H3Y58335 11.029 11.169 5.477 -1.3090 0.3238 -0.0655 489DOPC C3458336 10.867 11.045 5.562 -0.2032 0.3292 -0.1509 489DOPC H4X58337 10.812 10.950 5.545 -1.1125 0.9242 -0.6220 489DOPC H4Y58338 10.794 11.128 5.554 -0.4547 -0.0370 -2.0763 489DOPC C3558339 10.927 11.051 5.710 0.2224 0.6904 0.7762 489DOPC H5X58340 10.976 11.150 5.722 1.1723 0.4592 -0.8192 489DOPC H5Y58341 10.995 10.965 5.726 0.9272 0.8919 -0.8999 489DOPC C3658342 10.828 11.043 5.822 0.1390 -0.3360 -0.2961 489DOPC H6X58343 10.752 11.122 5.801 -0.4324 -0.7066 0.3413 489DOPC H6Y58344 10.770 10.948 5.820 -0.4620 0.0327 -0.6752 489DOPC C3758345 10.883 11.070 5.961 -0.6099 -0.0822 -0.2239 489DOPC H7X58346 10.969 11.002 5.975 -1.5498 -1.1700 0.5075 489DOPC H7Y58347 10.913 11.177 5.967 0.4311 -0.4177 0.8556 489DOPC C3858348 10.765 11.054 6.065 -0.2712 0.3184 -0.7387 489DOPC H8X58349 10.716 10.959 6.037 1.4700 -1.2666 1.2975 489DOPC H8Y58350 10.690 11.136 6.053 0.4279 0.9191 -1.1402 489DOPC C3958351 10.821 11.067 6.202 -0.0951 -0.0557 -0.6768 489DOPC H9X58352 10.922 11.111 6.202 0.2028 -0.5939 1.5297 489DOPC C31058353 10.764 11.045 6.325 -0.3323 0.1063 0.4588 489DOPC H10X58354 10.826 11.067 6.413 1.5423 0.0509 -0.7942 489DOPC C31158355 10.628 10.986 6.341 -0.4932 0.0303 -0.4617 489DOPC H11X58356 10.640 10.875 6.338 1.7202 0.2325 -0.8087 489DOPC H11Y58357 10.569 11.019 6.254 1.7604 -1.3313 -2.6354 489DOPC C31258358 10.547 11.041 6.459 0.4887 -1.0156 0.3101 489DOPC H12X58359 10.520 11.147 6.437 0.9549 -1.1993 -1.2232 489DOPC H12Y58360 10.605 11.042 6.554 0.0628 -1.5100 0.5787 489DOPC C31358361 10.421 10.961 6.493 -0.9101 -0.2704 0.1702 489DOPC H13X58362 10.359 11.038 6.545 1.3499 2.5193 -1.0116 489DOPC H13Y58363 10.369 10.941 6.397 2.6174 -0.2719 -1.9039 489DOPC C31458364 10.458 10.835 6.575 0.1430 -0.5274 0.2287 489DOPC H14X58365 10.519 10.765 6.514 -2.3002 0.4576 -3.7378 489DOPC H14Y58366 10.513 10.868 6.666 0.1773 -3.2390 1.2797 489DOPC C31558367 10.337 10.763 6.633 0.5155 -0.0844 -0.2885 489DOPC H15X58368 10.284 10.837 6.697 -1.5916 -1.1076 -0.7627 489DOPC H15Y58369 10.366 10.680 6.702 -0.5881 0.6554 1.1341 489DOPC C31658370 10.236 10.714 6.531 1.2546 0.7462 -0.2013 489DOPC H16X58371 10.201 10.802 6.474 -0.1920 0.0674 -0.4064 489DOPC H16Y58372 10.289 10.655 6.453 0.5408 -3.6540 2.2566 489DOPC C31758373 10.122 10.625 6.596 0.5003 0.8686 0.4918 489DOPC H17X58374 10.056 10.684 6.662 -1.0296 -2.3618 2.0929 489DOPC H17Y58375 10.052 10.601 6.514 0.0222 -0.3173 1.2209 489DOPC C31858376 10.152 10.492 6.664 -0.5748 -0.0187 0.3737 489DOPC H18X58377 10.184 10.416 6.589 2.2778 0.2422 1.2155 489DOPC H18Y58378 10.239 10.496 6.733 0.0850 -0.4970 -0.4005 489DOPC H18Z58379 10.067 10.451 6.722 0.7955 -0.7527 1.9643 490DOPC N58380 10.542 0.760 4.385 1.0888 1.2273 0.1803 490DOPC C1258381 10.557 0.872 4.487 -0.8768 0.5948 0.2635 490DOPC H12A58382 10.535 0.826 4.583 -1.5719 -0.7381 -0.5002 490DOPC H12B58383 10.488 0.952 4.466 -0.0781 0.9794 -0.9867 490DOPC C1358384 10.403 0.702 4.387 -0.4189 0.4835 -0.8217 490DOPC H13A58385 10.386 0.630 4.308 0.3293 -0.1403 -0.4262 490DOPC H13B58386 10.378 0.644 4.474 0.2998 1.1109 -0.1861 490DOPC H13C58387 10.320 0.770 4.375 -1.0837 -0.3073 -0.8309 490DOPC C1458388 10.634 0.638 4.415 0.3900 0.2341 -0.5275 490DOPC H14A58389 10.734 0.679 4.418 0.6458 -0.4220 0.5426 490DOPC H14B58390 10.612 0.599 4.513 0.6258 1.1859 -0.0914 490DOPC H14C58391 10.630 0.555 4.346 2.1272 -0.7809 0.5297 490DOPC C1558392 10.573 0.794 4.239 0.4434 -0.5094 -0.3507 490DOPC H15A58393 10.523 0.887 4.215 2.0203 0.4311 -0.1667 490DOPC H15B58394 10.531 0.722 4.171 -3.3064 0.9422 0.1915 490DOPC H15C58395 10.678 0.807 4.214 0.0110 0.8453 -1.5906 490DOPC C1158396 10.703 0.924 4.499 -0.5877 -0.1530 0.2290 490DOPC H11A58397 10.741 0.973 4.407 0.2366 -0.5950 0.3182 490DOPC H11B58398 10.699 1.015 4.562 -0.4015 1.8154 -2.4453 490DOPC P58399 10.820 0.784 4.690 -0.1872 -0.2858 0.0502 490DOPC O1358400 10.922 0.871 4.755 -0.0787 -0.2647 -0.0215 490DOPC O1458401 10.825 0.634 4.703 0.3351 -0.1273 -0.2390 490DOPC O1258402 10.806 0.824 4.543 -0.3321 0.0996 0.2806 490DOPC O1158403 10.679 0.835 4.753 0.5449 -0.0160 0.4315 490DOPC C158404 10.690 0.929 4.865 0.3100 0.2714 -0.2999 490DOPC HA58405 10.599 0.993 4.867 0.1284 0.2267 -3.2693 490DOPC HB58406 10.758 1.015 4.847 1.4891 -0.9602 -2.0235 490DOPC C258407 10.727 0.861 5.005 -0.0250 -0.1654 0.4118 490DOPC HS58408 10.829 0.824 4.984 -1.0005 -0.8260 -4.2146 490DOPC O2158409 10.635 0.754 5.037 -0.3128 -0.5721 -0.5021 490DOPC C2158410 10.685 0.645 5.078 -0.2655 -0.0402 -0.0456 490DOPC O2258411 10.805 0.617 5.078 -0.1673 -0.2875 0.2118 490DOPC C2258412 10.567 0.559 5.129 -0.0803 -0.6500 -0.0513 490DOPC H2R58413 10.525 0.519 5.034 -0.1195 -0.2780 -0.1931 490DOPC H2S58414 10.494 0.625 5.182 1.0434 -1.3552 2.5126 490DOPC C358415 10.728 0.957 5.122 0.1305 0.6759 -0.0655 490DOPC HX58416 10.627 0.995 5.146 -0.2090 0.0953 -0.5663 490DOPC HY58417 10.781 1.055 5.110 0.8373 0.5786 1.9683 490DOPC O3158418 10.774 0.894 5.238 -0.4898 0.1879 -0.3831 490DOPC C3158419 10.906 0.897 5.264 -0.3044 0.7712 0.3039 490DOPC O3258420 10.989 0.917 5.176 -0.6723 -0.0202 -0.9295 490DOPC C3258421 10.937 0.840 5.405 0.4528 -0.2584 0.3190 490DOPC H2X58422 10.993 0.746 5.385 0.9044 0.6220 -3.0506 490DOPC H2Y58423 11.014 0.913 5.440 -1.0725 2.5222 -1.7426 490DOPC C2358424 10.613 0.447 5.224 0.1205 0.1642 -0.0083 490DOPC H3R58425 10.673 0.375 5.165 -1.2690 -0.5668 -0.5661 490DOPC H3S58426 10.533 0.381 5.266 0.9742 -1.1577 -0.4114 490DOPC C2458427 10.699 0.485 5.343 0.1601 -0.4094 0.3730 490DOPC H4R58428 10.643 0.550 5.414 -0.9352 -2.3614 1.3842 490DOPC H4S58429 10.793 0.537 5.318 -0.1146 1.4684 2.8669 490DOPC C2558430 10.738 0.357 5.416 -0.4502 -0.2088 1.1045 490DOPC H5R58431 10.803 0.297 5.349 -0.2292 2.0341 -0.8268 490DOPC H5S58432 10.645 0.300 5.438 -0.0172 -1.3458 0.0701 490DOPC C2658433 10.804 0.385 5.546 -0.0177 -0.0968 0.0776 490DOPC H6R58434 10.730 0.449 5.599 0.0893 0.8116 -0.8384 490DOPC H6S58435 10.901 0.438 5.536 1.4440 -2.7281 -0.4308 490DOPC C2758436 10.845 0.270 5.637 -0.0927 0.5880 -0.5314 490DOPC H7R58437 10.922 0.218 5.577 -0.6936 0.6914 -1.4092 490DOPC H7S58438 10.754 0.205 5.640 -0.8515 1.5675 -1.3718 490DOPC C2858439 10.887 0.294 5.782 0.2023 -0.1690 -0.3578 490DOPC H8R58440 10.880 0.198 5.838 1.7609 0.1880 0.5106 490DOPC H8S58441 10.806 0.357 5.824 -0.9561 -2.2692 0.6818 490DOPC C2958442 11.013 0.377 5.792 0.2462 -0.2132 0.5190 490DOPC H9R58443 11.019 0.468 5.731 0.2987 -0.5113 0.0672 490DOPC C21058444 11.112 0.365 5.881 -0.4992 -0.3718 -0.5192 490DOPC H10R58445 11.188 0.445 5.891 0.0589 -1.1249 2.4503 490DOPC C21158446 11.126 0.267 5.992 0.5929 0.1443 0.3274 490DOPC H11R58447 11.225 0.217 5.986 0.3902 -0.1023 -1.8016 490DOPC H11S58448 11.042 0.194 5.985 -0.6620 1.6978 -1.9081 490DOPC C21258449 11.119 0.333 6.131 0.5394 -0.1322 -0.4085 490DOPC H12R58450 11.022 0.386 6.145 0.4372 -0.6803 1.1676 490DOPC H12S58451 11.197 0.412 6.132 -0.1108 0.5855 -2.2260 490DOPC C21358452 11.134 0.238 6.247 -0.7802 0.5797 -0.9497 490DOPC H13R58453 11.211 0.162 6.223 -0.9214 0.1516 -0.1074 490DOPC H13S58454 11.038 0.182 6.253 -0.0019 -0.9620 -2.0719 490DOPC C21458455 11.161 0.313 6.380 0.4340 0.2159 0.0936 490DOPC H14R58456 11.075 0.381 6.395 0.0276 -0.1194 -0.6754 490DOPC H14S58457 11.256 0.370 6.373 0.8899 -0.6147 -0.7054 490DOPC C21558458 11.170 0.223 6.502 0.3500 0.1246 0.0753 490DOPC H15R58459 11.263 0.163 6.495 -0.4376 -0.9952 -1.0377 490DOPC H15S58460 11.080 0.158 6.501 0.7743 -0.5013 1.2971 490DOPC C21658461 11.175 0.301 6.629 0.0027 0.0576 -0.3612 490DOPC H16R58462 11.100 0.383 6.623 -1.3045 -1.0757 -0.1353 490DOPC H16S58463 11.276 0.347 6.636 -0.0905 0.0531 1.3158 490DOPC C21758464 11.148 0.210 6.744 0.2507 0.6675 -0.4462 490DOPC H17R58465 11.230 0.137 6.757 -0.8719 -0.1551 3.7560 490DOPC H17S58466 11.054 0.151 6.733 1.5171 -1.6091 0.2545 490DOPC C21858467 11.137 0.292 6.871 1.0546 0.1203 0.3786 490DOPC H18R58468 11.041 0.343 6.896 -0.2253 -3.1174 2.8317 490DOPC H18S58469 11.221 0.363 6.871 -0.8271 2.5094 -1.6328 490DOPC H18T58470 11.149 0.225 6.959 0.9373 -0.0181 0.2893 490DOPC C3358471 10.816 0.826 5.492 -0.5939 0.0925 -0.3789 490DOPC H3X58472 10.750 0.752 5.441 0.2094 -0.9391 0.0582 490DOPC H3Y58473 10.749 0.915 5.492 -0.0354 0.5320 -1.5526 490DOPC C3458474 10.842 0.772 5.634 -0.1003 -0.4137 -0.7910 490DOPC H4X58475 10.897 0.847 5.693 0.9643 -1.0125 -1.0031 490DOPC H4Y58476 10.907 0.682 5.644 0.2244 -0.0989 -0.0647 490DOPC C3558477 10.703 0.746 5.702 -0.3857 0.3079 -0.2052 490DOPC H5X58478 10.653 0.661 5.650 -1.8576 1.6777 -1.1429 490DOPC H5Y58479 10.631 0.829 5.684 -1.0019 0.7151 3.4509 490DOPC C3658480 10.705 0.715 5.845 -0.5628 -0.2469 0.8915 490DOPC H6X58481 10.753 0.615 5.852 -1.0718 -0.5800 -0.1137 490DOPC H6Y58482 10.774 0.786 5.895 0.5544 -0.7929 0.1524 490DOPC C3758483 10.569 0.716 5.904 0.1388 0.5576 -0.0400 490DOPC H7X58484 10.530 0.820 5.905 -1.5839 0.0058 -2.1273 490DOPC H7Y58485 10.499 0.678 5.826 1.5600 -0.6835 -0.7493 490DOPC C3858486 10.560 0.656 6.043 0.2489 0.1233 -0.2647 490DOPC H8X58487 10.587 0.549 6.026 0.0527 0.4875 -3.5398 490DOPC H8Y58488 10.453 0.663 6.073 1.1381 0.7123 3.2219 490DOPC C3958489 10.636 0.730 6.151 0.2558 -0.1254 0.4949 490DOPC H9X58490 10.608 0.835 6.168 2.4166 0.5520 0.1638 490DOPC C31058491 10.754 0.692 6.194 -0.2110 0.1835 0.1861 490DOPC H10X58492 10.791 0.747 6.282 -2.0493 1.1756 0.3960 490DOPC C31158493 10.827 0.559 6.162 -0.4079 -0.5079 -0.2461 490DOPC H11X58494 10.931 0.553 6.199 -1.1504 2.2939 2.8870 490DOPC H11Y58495 10.817 0.537 6.054 -3.2572 -0.9258 0.0163 490DOPC C31258496 10.765 0.434 6.227 0.1992 -0.1383 -0.8569 490DOPC H12X58497 10.817 0.349 6.178 0.6392 1.4824 -3.3608 490DOPC H12Y58498 10.657 0.420 6.202 -0.2212 0.4148 0.5435 490DOPC C31358499 10.786 0.423 6.381 -0.0737 0.2193 -0.3338 490DOPC H13X58500 10.797 0.312 6.388 1.9816 0.3905 -0.2948 490DOPC H13Y58501 10.876 0.477 6.418 0.9542 -0.5103 -1.6965 490DOPC C31458502 10.665 0.484 6.455 -0.1195 0.7059 -0.1700 490DOPC H14X58503 10.664 0.594 6.439 0.4714 0.7698 0.1671 490DOPC H14Y58504 10.570 0.445 6.415 0.6975 0.9323 -2.4724 490DOPC C31558505 10.659 0.439 6.604 -0.0139 0.1005 0.7623 490DOPC H15X58506 10.762 0.434 6.646 1.1931 1.7203 -1.7669 490DOPC H15Y58507 10.614 0.338 6.615 -0.0636 0.0428 0.0825 490DOPC C31658508 10.569 0.533 6.679 -0.2146 0.1608 -0.4001 490DOPC H16X58509 10.623 0.630 6.682 1.4952 -0.7513 -0.2249 490DOPC H16Y58510 10.479 0.546 6.616 0.6472 1.2039 -1.4772 490DOPC C31758511 10.526 0.499 6.821 0.5980 0.8245 -0.4907 490DOPC H17X58512 10.494 0.392 6.815 1.9174 0.3087 0.8666 490DOPC H17Y58513 10.610 0.508 6.893 -0.1009 -0.9471 0.6283 490DOPC C31858514 10.412 0.592 6.870 -0.1502 -0.1010 -0.0576 490DOPC H18X58515 10.424 0.692 6.822 1.0511 -1.0544 -1.8281 490DOPC H18Y58516 10.313 0.553 6.839 -0.7108 2.6900 -2.1998 490DOPC H18Z58517 10.415 0.605 6.981 -0.6653 -1.9351 0.1948 491SOD SOD58518 7.625 0.331 4.415 0.2316 0.0884 -0.1794 492SOD SOD58519 10.037 10.007 9.018 0.6024 0.3924 0.1283 493SOD SOD58520 0.441 6.359 13.302 0.1144 -0.0553 -0.3446 494SOD SOD58521 8.692 7.749 3.892 0.3944 -0.4569 0.0049 495SOD SOD58522 1.079 7.656 12.099 0.2226 0.4313 -0.0330 496SOD SOD58523 9.366 2.604 3.561 -0.0303 0.1250 0.3002 497SOD SOD58524 2.808 11.160 0.227 -0.4292 -0.0843 0.0870 498SOD SOD58525 9.270 6.619 10.116 0.7215 0.2672 0.2853 499SOD SOD58526 7.673 8.027 3.747 -0.1141 -0.2300 0.4533 500SOD SOD58527 4.431 4.112 13.161 -0.2791 0.5361 0.6179 501SOD SOD58528 8.225 9.721 4.917 0.6799 -0.1743 -0.1533 502SOD SOD58529 8.643 9.998 9.008 0.3902 0.3051 -0.4661 503SOD SOD58530 2.468 10.027 3.188 0.3745 0.3381 -0.3760 504SOD SOD58531 4.405 11.582 8.961 0.1624 -0.3028 0.0766 505SOD SOD58532 6.847 3.495 9.656 -0.0140 0.0638 -0.1375 506SOD SOD58533 5.579 6.308 3.131 0.0583 -0.1656 0.0987 507SOD SOD58534 3.932 8.283 11.315 -0.0030 0.2381 -0.4781 508SOD SOD58535 5.181 5.255 10.683 0.4471 0.3779 0.1929 509SOD SOD58536 10.624 6.742 0.038 -0.6004 -0.0769 -0.3245 510SOD SOD58537 0.018 7.148 0.715 -0.0613 0.0975 0.4969 511SOD SOD58538 8.773 3.466 2.234 0.0933 0.2593 -0.3108 512SOD SOD58539 4.461 10.721 10.788 -0.1137 -0.4896 -0.1580 513SOD SOD58540 2.837 2.520 12.999 -0.2453 -0.2059 0.6162 514SOD SOD58541 7.388 3.658 9.501 1.0526 0.0326 0.3578 515SOD SOD58542 6.277 6.007 0.668 -0.9157 -1.1312 0.8412 516SOD SOD58543 3.822 10.187 5.142 0.4269 -0.1008 -0.2496 517SOD SOD58544 10.728 4.246 4.989 -0.4358 0.3420 -0.1480 518SOD SOD58545 3.701 2.977 1.742 -0.2714 0.7988 0.0646 519SOD SOD58546 4.308 2.534 12.089 0.2646 0.2315 -0.3089 520SOD SOD58547 4.045 8.408 12.220 0.0521 -0.4747 0.1486 521SOD SOD58548 4.494 4.838 0.484 -0.2284 0.0700 0.3491 522SOD SOD58549 2.693 6.537 2.995 -0.0908 -0.0096 -0.1365 523SOD SOD58550 11.323 1.768 0.740 0.5146 -0.4343 0.5361 524SOD SOD58551 11.115 5.582 11.628 0.1929 0.2669 0.1335 525SOD SOD58552 10.595 6.502 1.276 0.4148 0.2809 -0.0708 526SOD SOD58553 8.755 7.776 2.743 -0.1542 -0.1967 0.1644 527SOD SOD58554 1.395 6.109 1.451 -0.2276 0.3367 0.0088 528SOD SOD58555 9.107 10.465 3.906 0.3925 -0.4414 -0.4372 529SOD SOD58556 11.602 1.422 11.295 -0.0122 0.2198 0.2225 530SOD SOD58557 7.147 11.424 4.035 0.0774 0.2702 -0.4681 531SOD SOD58558 8.089 7.876 11.252 0.5534 -0.0227 -0.1870 532SOD SOD58559 3.514 6.279 3.087 -0.0102 0.5792 0.4845 533SOD SOD58560 5.719 7.353 3.956 -0.3043 0.6886 0.4665 534SOD SOD58561 0.237 9.961 4.114 -0.3276 0.7004 0.3819 535SOD SOD58562 3.123 1.105 12.131 0.0712 0.2390 0.3005 536SOD SOD58563 6.495 0.433 12.766 0.2039 -1.0358 -0.1257 537SOD SOD58564 2.460 7.045 0.556 -0.2462 0.1175 -0.0818 538SOD SOD58565 2.799 6.246 2.225 -0.7123 -0.2308 0.2343 539SOD SOD58566 10.875 6.044 9.146 0.1235 0.4858 0.2101 540SOD SOD58567 2.137 2.605 10.387 0.4427 1.0560 0.0539 541SOD SOD58568 6.440 5.721 10.481 0.6746 -0.1327 0.1026 542SOD SOD58569 6.798 2.935 10.268 0.4184 0.4489 0.0010 543SOD SOD58570 3.394 3.562 3.179 -0.1113 0.7434 -0.1831 544SOD SOD58571 5.801 4.378 3.072 0.0850 0.0835 0.2848 545SOD SOD58572 2.571 4.037 0.851 0.6112 -0.3710 0.0626 546SOD SOD58573 2.635 0.423 5.093 0.0700 -0.0954 -0.8839 547SOD SOD58574 3.540 2.923 3.558 0.1296 -0.5553 -0.2814 548SOD SOD58575 10.342 9.684 12.744 -0.0761 0.1457 0.0821 549SOD SOD58576 7.134 8.526 13.059 0.6827 0.1401 -0.3331 550SOD SOD58577 8.564 0.229 12.779 -0.4109 0.1155 -0.0976 551SOD SOD58578 4.550 6.557 9.072 -0.3499 -0.0062 0.2575 552SOD SOD58579 4.990 0.942 1.783 -0.1073 0.0245 -0.2887 553SOD SOD58580 6.335 6.679 1.257 -0.2425 0.1775 0.1952 554SOD SOD58581 1.182 6.996 12.417 -0.2028 0.0734 -0.4046 555SOD SOD58582 1.716 0.667 8.855 -0.2021 0.3491 -0.1508 556SOD SOD58583 4.726 0.730 3.433 -0.4910 -0.0023 -0.0832 557SOD SOD58584 10.260 5.853 4.225 0.1021 0.2076 -0.1933 558SOD SOD58585 0.664 4.421 13.422 0.3497 0.2136 -0.2359 559SOD SOD58586 0.472 8.349 1.780 0.5521 0.0421 0.1329 560SOD SOD58587 4.459 10.783 3.119 0.1385 0.0976 0.8062 561SOD SOD58588 6.851 6.847 2.281 0.2895 0.3946 0.3853 562SOD SOD58589 1.160 4.268 0.688 -0.0703 0.0081 -0.1552 563SOD SOD58590 3.287 9.192 12.383 -0.1782 -0.2625 0.2517 564SOD SOD58591 1.472 5.377 13.401 -0.0112 -0.2626 -0.1757 565SOD SOD58592 5.955 8.022 11.543 0.1032 -0.3549 0.2496 566SOD SOD58593 2.776 1.097 4.968 -0.0151 -0.1305 0.0521 567SOD SOD58594 1.878 5.642 11.287 -0.4258 0.6282 -0.7470 568SOD SOD58595 9.619 1.364 10.899 0.3168 -0.0719 0.0351 569SOD SOD58596 8.931 4.109 1.202 -0.3104 -0.0114 0.3502 570SOD SOD58597 3.605 6.761 13.123 -0.7655 -0.4554 -0.2609 571SOD SOD58598 1.770 10.680 1.373 0.1155 0.3779 -0.3746 572SOD SOD58599 6.009 10.009 13.011 0.1082 0.3201 -0.3944 573SOD SOD58600 3.240 0.332 1.121 0.2433 -0.0046 0.5227 574SOD SOD58601 5.660 4.825 12.044 -0.3413 0.0203 -0.2966 575SOD SOD58602 5.866 9.010 8.866 0.3159 0.6323 -0.5287 576SOD SOD58603 0.038 0.352 2.406 -0.0768 0.3098 -0.0877 577SOD SOD58604 0.909 3.438 12.522 -0.1827 -0.0464 0.0676 578SOD SOD58605 4.389 5.678 12.192 -0.1590 0.6649 0.0547 579SOD SOD58606 0.030 4.260 0.809 -0.4148 0.6016 -0.0588 580SOD SOD58607 9.744 5.708 13.307 0.1546 0.0345 -0.2796 581SOD SOD58608 9.550 7.086 12.489 -0.0343 -0.1260 0.6107 582SOD SOD58609 0.233 6.313 1.573 -0.1271 -0.4572 0.0440 583SOD SOD58610 5.973 3.103 0.250 0.4899 0.2715 -0.1058 584SOD SOD58611 7.889 6.778 12.023 -0.2878 -0.1567 0.2743 585SOD SOD58612 7.732 10.748 11.351 0.3637 -0.3078 0.7071 586SOD SOD58613 2.541 11.568 11.991 0.3654 0.1088 -0.3110 587SOD SOD58614 8.584 3.989 3.467 -0.1758 0.3907 0.4527 588SOD SOD58615 7.584 0.419 1.253 -0.3059 0.2534 0.4411 589SOD SOD58616 11.555 10.699 11.589 0.0172 0.2131 0.4379 590SOD SOD58617 4.611 1.761 10.864 0.1748 -0.3208 -0.3194 591SOD SOD58618 3.345 4.048 0.607 -0.3493 -0.0073 -0.1411 592SOD SOD58619 5.725 10.304 1.222 -0.4622 0.1740 -0.4851 593SOD SOD58620 8.765 5.144 8.293 0.1417 0.2545 -0.1894 594SOD SOD58621 3.658 5.550 13.380 -0.0345 0.2332 0.1966 595SOD SOD58622 3.472 7.373 0.316 0.0395 0.0376 -0.3651 596SOD SOD58623 2.858 10.631 1.442 0.2026 0.2137 -0.0807 597SOD SOD58624 3.527 1.393 3.684 0.3407 0.1092 0.2235 598SOD SOD58625 0.802 6.936 4.063 -0.4926 0.3035 0.0679 599SOD SOD58626 9.437 9.291 13.252 0.3570 -0.3954 0.2154 600SOD SOD58627 5.307 6.855 2.001 0.1588 0.0734 0.0008 601SOD SOD58628 9.270 0.701 2.707 0.1439 -0.0443 -0.4521 602SOD SOD58629 10.629 8.138 9.701 -0.0703 0.0637 0.8658 603SOD SOD58630 7.827 10.563 8.943 -0.3076 -0.6647 0.1510 604SOD SOD58631 0.353 4.044 12.215 0.2692 0.1411 -0.1133 605SOD SOD58632 10.008 9.783 2.859 -0.0075 0.0983 0.2939 606SOD SOD58633 0.489 9.497 10.932 0.3484 -0.3272 0.0921 607SOD SOD58634 7.989 2.323 9.093 -0.0757 -0.3156 0.0843 608SOD SOD58635 9.645 4.732 2.558 -0.2637 -0.6519 -0.0146 609SOD SOD58636 9.017 2.319 11.114 0.1622 -0.0182 -0.1397 610CLA CLA58637 2.385 10.411 2.066 -0.5230 0.1977 0.6208 611CLA CLA58638 10.558 6.835 9.447 -0.2737 -0.2796 -0.2700 612CLA CLA58639 10.625 5.587 4.206 0.6216 0.0580 0.0109 613CLA CLA58640 7.911 3.051 13.023 0.0226 0.4188 -0.0535 614CLA CLA58641 8.540 0.166 9.077 0.1454 0.2797 -0.0539 615CLA CLA58642 6.960 4.924 9.459 0.1092 -0.1045 -0.5169 616CLA CLA58643 9.084 6.218 3.903 -0.2642 0.1960 -0.0207 617CLA CLA58644 3.367 8.742 10.674 0.0177 -0.3749 -0.1329 618CLA CLA58645 8.983 10.142 11.909 -0.2219 -0.1957 -0.3588 619CLA CLA58646 2.295 8.188 0.956 0.1128 -0.5038 0.0011 620CLA CLA58647 4.786 5.455 11.902 -0.0593 -0.1825 0.3492 621CLA CLA58648 11.222 5.468 1.634 -0.0235 -0.1070 0.4231 622CLA CLA58649 0.963 9.817 2.656 0.0674 0.1370 0.1026 623CLA CLA58650 10.044 4.984 11.406 0.1242 -0.5330 -0.2946 624CLA CLA58651 8.557 9.460 3.422 0.2668 0.0710 -0.3284 625CLA CLA58652 5.751 6.169 9.151 -0.2965 0.2566 0.3244 626CLA CLA58653 8.633 11.530 12.000 0.7447 -0.2129 -0.3974 627CLA CLA58654 4.252 11.220 10.708 0.2292 -0.3372 0.3301 628CLA CLA58655 4.170 6.236 1.816 -0.0726 -0.1779 0.2560 629CLA CLA58656 8.656 2.818 9.896 -0.1812 0.0043 -0.1433 630CLA CLA58657 9.711 5.259 13.333 -0.4474 0.0436 -0.5015 631CLA CLA58658 9.460 2.224 11.122 0.3054 0.5136 -0.0451 632CLA CLA58659 6.953 10.108 11.527 0.2766 -0.0185 0.0240 633CLA CLA58660 3.987 6.424 11.255 0.6578 0.0044 -0.1837 634CLA CLA58661 9.697 7.093 10.678 -0.0659 0.1846 -0.0474 635CLA CLA58662 10.490 6.573 11.572 0.3131 0.1322 -0.2204 636CLA CLA58663 1.987 11.464 4.194 -0.1709 -0.0889 -0.2321 637CLA CLA58664 4.206 1.686 3.998 -0.3730 0.1375 -0.0869 638CLA CLA58665 2.067 5.839 11.326 0.4847 0.0228 0.1323 639CLA CLA58666 2.480 0.235 3.356 -0.1571 -0.1687 -0.0532 640CLA CLA58667 4.088 7.385 3.323 -0.5032 -0.0587 -0.3263 641CLA CLA58668 3.810 5.763 13.464 -0.2008 0.0943 -0.0830 642CLA CLA58669 9.581 9.188 0.324 0.0381 0.2399 -0.3304 643CLA CLA58670 9.466 3.160 4.394 0.2451 0.9133 0.1860 644CLA CLA58671 8.475 8.276 9.710 0.2927 0.3237 -0.2310 645CLA CLA58672 9.162 1.796 2.992 0.2057 0.3313 -0.4433 646CLA CLA58673 3.282 7.124 13.064 -0.0620 0.0622 -0.4049 647CLA CLA58674 10.024 3.393 1.352 -0.1062 -0.0933 -0.4097 648CLA CLA58675 6.164 11.406 13.376 -0.1841 -0.1530 -0.4989 649CLA CLA58676 6.031 8.686 9.793 0.0199 0.2357 0.3797 650CLA CLA58677 0.726 3.183 11.150 -0.0953 -0.1607 0.2536 651CLA CLA58678 8.662 0.528 2.049 -0.0828 0.1789 0.2502 652CLA CLA58679 10.862 7.203 13.093 0.4612 0.1536 0.1668 653CLA CLA58680 5.744 5.221 3.099 -0.6485 0.1333 -0.1435 654CLA CLA58681 10.463 0.616 2.657 -0.1361 -0.1933 -0.0883 655CLA CLA58682 5.893 6.584 0.991 -0.0689 0.0032 -0.3029 656CLA CLA58683 9.732 5.360 3.354 -0.0210 0.1211 -0.1188 657CLA CLA58684 1.105 9.390 10.222 0.1043 -0.4830 0.2896 658CLA CLA58685 4.990 4.203 2.015 0.1177 0.5232 0.1347 659CLA CLA58686 2.774 1.924 10.349 -0.0737 0.1711 -0.2000 660CLA CLA58687 4.614 3.615 1.911 -0.4089 -0.0380 0.1000 661CLA CLA58688 2.026 5.110 4.111 0.2733 0.3630 -0.3387 662CLA CLA58689 0.828 8.650 11.890 -0.0824 -0.2118 0.0196 663CLA CLA58690 3.944 9.877 0.681 0.2252 -0.3821 0.5848 664CLA CLA58691 5.798 6.544 13.502 -0.1214 -0.3145 -0.2162 665CLA CLA58692 10.165 8.561 4.463 -0.0193 0.3894 0.4633 666CLA CLA58693 2.210 4.373 0.147 -0.0901 -0.1619 0.2302 667CLA CLA58694 2.590 9.223 12.018 -0.0269 0.1541 0.3830 668CLA CLA58695 4.694 8.875 1.858 0.0744 0.0832 0.0411 669CLA CLA58696 10.153 5.694 0.183 0.1709 0.3615 -0.0172 670CLA CLA58697 8.612 4.234 2.747 0.3406 0.0204 0.0303 671CLA CLA58698 11.007 3.917 0.416 -0.1319 0.1051 0.3098 672CLA CLA58699 6.484 7.667 11.640 -0.1991 0.1010 -0.3673 673CLA CLA58700 10.560 0.614 13.531 0.0672 -0.4044 -0.0639 674CLA CLA58701 4.990 9.684 9.701 -0.0222 -0.1892 -0.4198 675CLA CLA58702 1.354 2.444 13.256 0.0895 -0.3648 0.2974 676CLA CLA58703 7.061 11.605 2.806 0.3846 0.2756 -0.0293 677CLA CLA58704 11.507 6.226 11.930 -0.2903 0.1592 -0.4935 678CLA CLA58705 2.279 4.582 1.234 0.0071 0.2440 -0.1217 679CLA CLA58706 4.435 6.398 3.525 0.2292 0.0184 -0.0539 680CLA CLA58707 3.063 3.964 3.237 0.3519 -0.0286 0.1024 681CLA CLA58708 1.282 1.015 13.142 0.6708 0.1533 -0.0204 682CLA CLA58709 9.498 8.121 1.488 -0.6889 -0.0182 0.2642 683CLA CLA58710 5.034 0.899 1.281 -0.1302 -0.9533 -0.3986 684CLA CLA58711 4.075 0.863 2.613 0.2621 -0.3010 -0.3431 685CLA CLA58712 6.531 3.227 1.373 -0.5594 -0.2501 0.2202 686CLA CLA58713 1.395 2.288 2.985 0.2384 0.3749 -0.3226 687CLA CLA58714 5.560 3.370 3.700 -0.0314 0.2112 0.1374 688CLA CLA58715 3.076 1.298 2.235 0.0316 0.1173 -0.2021 689CLA CLA58716 0.001 0.876 1.632 -0.1159 -0.3303 -0.2850 690CLA CLA58717 1.842 6.866 1.951 0.2600 -0.0883 0.1023 691CLA CLA58718 3.082 2.724 11.993 0.3091 -0.1051 -0.0878 692CLA CLA58719 4.750 4.857 0.429 0.3210 -0.1330 -0.0327 693CLA CLA58720 3.985 2.253 10.148 -0.3001 -0.1042 -0.5691 694CLA CLA58721 2.554 3.680 12.639 0.1541 -0.4565 -0.2279 695CLA CLA58722 0.824 2.574 11.808 -0.0421 0.0440 0.0163 696CLA CLA58723 3.491 3.589 0.553 0.0291 0.1888 0.2865 697CLA CLA58724 8.371 7.739 11.880 0.2766 -0.2046 0.1647 698CLA CLA58725 3.211 2.366 10.128 -0.0465 0.0221 0.1055 699CLA CLA58726 10.043 8.839 2.465 0.4028 0.4475 -0.0967 700CLA CLA58727 3.681 9.654 3.947 0.1583 -0.2977 0.1343 701CLA CLA58728 6.778 11.140 11.346 0.3835 -0.4481 -0.0201 702CLA CLA58729 6.976 10.529 2.981 -0.0583 -0.2137 -0.2382 703CLA CLA58730 6.671 2.957 11.216 0.2815 0.1624 -0.2552 704CLA CLA58731 5.432 11.537 13.392 -0.3895 0.3055 -0.2837 705CLA CLA58732 9.163 6.078 9.366 -0.3881 0.6932 0.4748 706CLA CLA58733 7.196 1.311 0.728 -0.2878 -0.3267 -0.3914 707CLA CLA58734 2.405 7.940 0.487 0.1948 0.0014 0.0482 708CLA CLA58735 6.145 3.985 12.662 -0.1842 0.1730 -0.5186 709CLA CLA58736 0.856 6.925 12.041 0.3083 -0.1528 0.3264 710CLA CLA58737 2.105 11.099 10.318 0.0392 0.1276 0.8445 711CLA CLA58738 5.908 8.770 12.586 0.1686 -0.1445 -0.3672 712CLA CLA58739 0.354 7.243 0.026 0.3813 -0.2517 -0.1109 713CLA CLA58740 4.330 10.771 3.680 0.1163 -0.0122 -0.1772 714CLA CLA58741 0.128 4.354 13.538 0.1247 -0.3282 -0.1104 715CLA CLA58742 1.330 8.048 0.786 -0.0023 -0.0681 -0.1303 716CLA CLA58743 6.107 4.359 10.641 0.0115 -0.3260 0.2368 717CLA CLA58744 11.104 11.360 0.012 -0.1527 0.2367 -0.0275 718CLA CLA58745 0.762 7.040 13.075 -0.1157 0.3029 0.0181 719CLA CLA58746 4.346 5.883 0.938 -0.3937 -0.3204 0.1819 720CLA CLA58747 4.643 0.532 2.105 -0.0486 0.1672 0.1998 721CLA CLA58748 2.317 9.822 13.065 -0.0723 -0.2446 -0.0952 722CLA CLA58749 0.215 6.718 2.896 -0.2236 0.0119 -0.3327 723CLA CLA58750 6.017 3.197 3.754 -0.0578 0.4898 -0.1558 724CLA CLA58751 8.682 10.257 12.759 -0.0819 -0.2053 0.1544 725CLA CLA58752 7.933 8.075 3.818 0.0770 0.2585 -0.2630 726CLA CLA58753 0.004 8.634 1.200 0.4041 0.2146 -0.0669 727TIP3 OH258754 3.345 3.832 0.668 0.3408 0.6571 -0.0346 727TIP3 H158755 3.396 3.759 0.633 -0.5778 0.3405 -0.7616 727TIP3 H258756 3.329 3.809 0.759 -0.6492 -0.4869 -0.4653 728TIP3 OH258757 7.335 3.828 12.328 -0.2027 -0.5396 -0.0656 728TIP3 H158758 7.375 3.898 12.275 -0.8050 0.2632 0.5219 728TIP3 H258759 7.250 3.812 12.287 0.4575 -1.8899 -1.0027 729TIP3 OH258760 0.607 9.713 12.042 0.5710 -0.1730 0.1407 729TIP3 H158761 0.670 9.684 12.108 0.7482 -2.6668 -1.0240 729TIP3 H258762 0.645 9.687 11.958 0.1064 2.4461 -0.9721 730TIP3 OH258763 0.956 5.661 13.451 0.5677 -0.5461 -0.3393 730TIP3 H158764 1.013 5.669 13.527 0.7564 -1.4234 -0.3761 730TIP3 H258765 0.872 5.631 13.486 -0.1711 1.5511 -0.1809 731TIP3 OH258766 1.133 4.393 10.513 -0.4899 0.1755 -0.2670 731TIP3 H158767 1.080 4.446 10.453 -2.9313 -2.2025 -0.4419 731TIP3 H258768 1.194 4.347 10.455 -1.8281 -0.9730 -0.8439 732TIP3 OH258769 9.504 4.528 12.942 -0.5378 -0.4272 -0.2182 732TIP3 H158770 9.519 4.600 12.882 -0.2199 -0.9872 -0.8164 732TIP3 H258771 9.562 4.458 12.912 -0.3147 -0.6898 0.7842 733TIP3 OH258772 7.295 9.207 11.884 0.1540 0.0789 0.6027 733TIP3 H158773 7.348 9.140 11.842 -1.2179 -0.3054 -0.6125 733TIP3 H258774 7.337 9.290 11.859 -0.3081 -0.1715 -1.1358 734TIP3 OH258775 3.003 0.381 1.867 0.3682 -0.6207 -0.2327 734TIP3 H158776 3.073 0.334 1.913 0.0555 -0.1917 0.7033 734TIP3 H258777 2.965 0.316 1.809 1.1181 -1.0356 -0.2744 735TIP3 OH258778 11.392 1.716 1.540 0.1247 -0.6849 -0.1948 735TIP3 H158779 11.303 1.682 1.547 0.6613 -1.8536 1.5724 735TIP3 H258780 11.396 1.756 1.453 -1.1992 -3.3253 -1.5670 736TIP3 OH258781 5.489 4.234 10.102 0.0885 -0.5804 -0.3198 736TIP3 H158782 5.514 4.146 10.129 2.5764 -0.6579 -2.4570 736TIP3 H258783 5.515 4.290 10.175 2.5513 -1.2217 -0.6181 737TIP3 OH258784 8.920 1.170 11.781 0.0863 0.3105 -0.5600 737TIP3 H158785 8.880 1.230 11.718 -0.1906 1.7718 0.9439 737TIP3 H258786 8.848 1.114 11.810 -0.5842 1.8600 0.9186 738TIP3 OH258787 6.634 8.659 9.825 0.0823 -0.3406 0.2352 738TIP3 H158788 6.538 8.660 9.815 0.3068 1.5242 -3.5961 738TIP3 H258789 6.648 8.686 9.916 -3.0006 -0.6255 0.9195 739TIP3 OH258790 9.416 3.279 9.254 0.3328 0.3486 0.1083 739TIP3 H158791 9.325 3.268 9.225 0.7747 0.0975 -1.2469 739TIP3 H258792 9.409 3.295 9.348 -1.2598 2.4187 -0.2919 740TIP3 OH258793 3.609 5.287 12.462 -0.0883 -0.4883 0.1853 740TIP3 H158794 3.622 5.266 12.554 -1.4685 0.4525 0.6295 740TIP3 H258795 3.523 5.250 12.441 0.3964 -1.0533 -0.8533 741TIP3 OH258796 7.610 3.622 13.065 -0.1658 0.2925 0.5026 741TIP3 H158797 7.526 3.575 13.068 -0.2210 0.3485 -0.1121 741TIP3 H258798 7.668 3.570 13.120 -0.4206 -0.1129 0.3943 742TIP3 OH258799 1.550 10.316 10.582 -0.2449 -0.3373 0.2977 742TIP3 H158800 1.638 10.353 10.586 -0.4485 0.0932 0.8148 742TIP3 H258801 1.564 10.224 10.556 0.2489 0.1132 -1.1575 743TIP3 OH258802 3.185 4.647 11.296 0.1931 -0.1874 0.6105 743TIP3 H158803 3.241 4.569 11.293 -2.1065 -1.9342 -0.5670 743TIP3 H258804 3.124 4.629 11.368 -0.5520 0.3372 0.1299 744TIP3 OH258805 8.290 3.274 11.089 0.0977 0.1900 0.3549 744TIP3 H158806 8.258 3.359 11.056 -0.6752 -0.4604 -0.6283 744TIP3 H258807 8.216 3.239 11.137 0.2430 -0.1546 0.3256 745TIP3 OH258808 1.966 9.088 10.577 0.2416 0.3034 0.7888 745TIP3 H158809 2.006 9.172 10.555 0.2075 -0.1185 -1.0905 745TIP3 H258810 1.873 9.101 10.560 -0.0113 0.3387 2.0757 746TIP3 OH258811 8.835 1.168 1.973 0.2023 0.1453 0.5853 746TIP3 H158812 8.853 1.233 2.041 -0.4440 0.8084 0.1231 746TIP3 H258813 8.805 1.218 1.898 0.7511 -0.5946 -0.1523 747TIP3 OH258814 9.194 4.488 10.485 0.4971 0.0357 -0.6067 747TIP3 H158815 9.196 4.486 10.389 0.7445 0.6554 -0.6175 747TIP3 H258816 9.284 4.467 10.511 -0.0641 -2.4852 -0.4432 748TIP3 OH258817 9.593 1.259 0.681 -0.0470 0.4785 -0.6977 748TIP3 H158818 9.533 1.292 0.614 -0.1007 0.8599 -0.4622 748TIP3 H258819 9.582 1.164 0.678 0.5927 0.4214 -1.8419 749TIP3 OH258820 11.657 2.600 0.891 0.3270 -0.4768 -0.1052 749TIP3 H158821 11.650 2.663 0.819 -2.6156 1.7240 1.8707 749TIP3 H258822 11.569 2.564 0.900 1.1754 -2.4191 0.9842 750TIP3 OH258823 0.505 2.481 9.635 -0.5577 -0.2164 -0.4610 750TIP3 H158824 0.484 2.431 9.556 -1.9896 1.0290 -0.9300 750TIP3 H258825 0.464 2.432 9.706 -0.2379 -0.7565 -0.6469 751TIP3 OH258826 0.244 1.103 11.945 0.3725 -0.3137 0.0186 751TIP3 H158827 0.300 1.050 12.002 1.2879 0.5733 -0.0328 751TIP3 H258828 0.202 1.166 12.004 -1.6255 -1.7833 0.2660 752TIP3 OH258829 10.078 8.697 11.885 0.0479 0.0363 0.1198 752TIP3 H158830 10.092 8.631 11.817 1.6344 -0.0242 0.4569 752TIP3 H258831 10.004 8.749 11.853 -0.5264 -1.2188 -0.6738 753TIP3 OH258832 4.378 6.748 2.396 0.0993 -0.3795 0.2147 753TIP3 H158833 4.465 6.734 2.432 0.8065 0.8214 -0.9595 753TIP3 H258834 4.389 6.816 2.330 -2.0518 1.2822 1.4175 754TIP3 OH258835 9.036 8.360 12.409 -0.0026 -0.3027 0.6371 754TIP3 H158836 9.000 8.346 12.321 0.3650 0.1399 0.4065 754TIP3 H258837 8.961 8.351 12.468 -0.1323 -1.2557 0.3429 755TIP3 OH258838 2.598 2.709 1.851 -0.1776 0.4957 0.2954 755TIP3 H158839 2.518 2.757 1.830 0.5434 0.7876 -2.0258 755TIP3 H258840 2.669 2.766 1.820 0.7828 -1.1119 -0.6065 756TIP3 OH258841 2.004 8.361 2.668 -0.1196 -0.0434 0.3232 756TIP3 H158842 1.935 8.352 2.602 -1.0222 -0.0939 1.2518 756TIP3 H258843 2.046 8.444 2.646 0.3584 -0.6113 -1.0054 757TIP3 OH258844 3.608 1.915 3.971 -0.0371 -0.1724 0.1089 757TIP3 H158845 3.685 1.965 3.998 1.0292 -2.6480 2.0724 757TIP3 H258846 3.642 1.851 3.909 -0.9075 -0.0319 -0.5263 758TIP3 OH258847 11.514 5.154 11.231 0.6889 -0.0076 -0.5564 758TIP3 H158848 11.508 5.133 11.324 3.3232 -0.8861 -0.5027 758TIP3 H258849 11.424 5.177 11.206 0.0161 0.9574 2.3206 759TIP3 OH258850 1.803 6.087 0.065 0.2892 -0.9222 -0.7768 759TIP3 H158851 1.872 6.020 0.071 2.0500 0.6863 -1.8914 759TIP3 H258852 1.731 6.042 0.020 0.3693 -2.7838 0.8091 760TIP3 OH258853 9.016 0.811 8.099 0.0508 -0.0081 -0.0334 760TIP3 H158854 8.977 0.887 8.055 0.0633 0.2317 0.3659 760TIP3 H258855 9.110 0.825 8.093 0.1452 -1.2325 -2.1439 761TIP3 OH258856 4.294 8.527 9.577 -0.4653 -0.0978 0.1245 761TIP3 H158857 4.235 8.555 9.647 -0.8051 -0.7621 0.1031 761TIP3 H258858 4.257 8.564 9.497 -0.8065 -0.4395 0.1232 762TIP3 OH258859 9.685 11.390 10.517 -0.3931 0.7570 -0.3096 762TIP3 H158860 9.684 11.303 10.558 -0.1181 -0.2872 -2.3500 762TIP3 H258861 9.683 11.451 10.590 -0.1475 -0.9658 1.2249 763TIP3 OH258862 5.994 7.135 10.883 -0.1905 -0.2536 -0.1565 763TIP3 H158863 6.070 7.094 10.843 -0.9703 0.4466 -2.5453 763TIP3 H258864 6.023 7.224 10.904 -0.0582 -0.3138 -0.0834 764TIP3 OH258865 5.569 7.757 12.150 0.2207 -0.1107 0.5498 764TIP3 H158866 5.511 7.723 12.218 1.1154 1.0351 1.9443 764TIP3 H258867 5.512 7.806 12.091 -0.5709 -1.1490 0.4197 765TIP3 OH258868 10.534 10.693 11.662 0.3660 0.4504 -0.6010 765TIP3 H158869 10.503 10.723 11.747 -0.9064 -2.1620 -0.0272 765TIP3 H258870 10.459 10.704 11.604 -0.4073 -2.0828 -0.1938 766TIP3 OH258871 11.533 2.115 9.736 -0.6706 0.1713 -0.1355 766TIP3 H158872 11.518 2.046 9.800 1.8136 2.7423 3.6959 766TIP3 H258873 11.501 2.195 9.780 4.1754 2.6023 -0.3678 767TIP3 OH258874 6.697 5.579 10.692 -0.0506 0.0488 -0.4360 767TIP3 H158875 6.628 5.605 10.753 0.7278 1.5833 -0.1584 767TIP3 H258876 6.659 5.505 10.644 -1.4040 0.0452 0.5607 768TIP3 OH258877 1.016 2.658 0.609 0.8488 0.0965 0.1652 768TIP3 H158878 0.954 2.686 0.676 1.4680 1.2090 0.2966 768TIP3 H258879 0.962 2.620 0.540 -0.0155 1.3547 0.1242 769TIP3 OH258880 8.092 1.182 10.158 0.3344 -0.0462 0.1758 769TIP3 H158881 8.163 1.164 10.095 -0.1719 -2.6468 0.2516 769TIP3 H258882 8.021 1.125 10.130 -1.4920 1.9116 0.6040 770TIP3 OH258883 1.387 3.647 0.301 -0.0778 -0.3594 -0.0669 770TIP3 H158884 1.380 3.683 0.213 -1.1823 -0.0809 0.1273 770TIP3 H258885 1.387 3.552 0.289 -0.7883 -0.3252 -0.3243 771TIP3 OH258886 3.911 11.422 12.144 0.2939 -0.5423 0.2537 771TIP3 H158887 3.832 11.381 12.109 0.0012 0.5175 -0.3869 771TIP3 H258888 3.912 11.398 12.237 0.2736 -2.1609 -0.1502 772TIP3 OH258889 11.007 8.856 2.445 0.6721 -0.3453 -0.3046 772TIP3 H158890 11.048 8.803 2.514 -0.0876 0.3784 0.7350 772TIP3 H258891 10.983 8.937 2.489 -3.6320 -1.4147 -0.3142 773TIP3 OH258892 1.816 9.892 10.380 -0.3170 -0.4633 -0.0464 773TIP3 H158893 1.841 9.971 10.330 -1.2572 -0.7439 -0.9875 773TIP3 H258894 1.842 9.819 10.324 -0.4385 -0.8125 0.3439 774TIP3 OH258895 4.960 5.511 10.210 0.2082 -0.4978 0.0321 774TIP3 H158896 4.954 5.522 10.115 -1.2601 -1.5203 -0.0295 774TIP3 H258897 4.985 5.420 10.222 -2.0967 -1.1343 0.5948 775TIP3 OH258898 8.807 1.473 3.630 0.1425 -0.2809 0.0393 775TIP3 H158899 8.767 1.558 3.649 1.1254 0.1447 0.3003 775TIP3 H258900 8.874 1.493 3.564 1.9261 -0.4133 1.6934 776TIP3 OH258901 3.908 2.329 11.302 -0.2352 -0.2320 -0.0424 776TIP3 H158902 3.887 2.253 11.356 -0.9417 0.8239 1.2411 776TIP3 H258903 3.963 2.383 11.358 -1.0193 0.9136 -0.3427 777TIP3 OH258904 9.879 2.552 9.121 -0.0062 -0.5761 -0.5586 777TIP3 H158905 9.955 2.528 9.067 0.2590 1.1560 -1.0346 777TIP3 H258906 9.803 2.530 9.066 0.1510 -1.7521 -0.3268 778TIP3 OH258907 4.756 10.420 9.519 -0.3411 0.2473 -0.1198 778TIP3 H158908 4.726 10.378 9.439 -2.6002 0.2056 0.6751 778TIP3 H258909 4.761 10.349 9.583 1.6670 0.2402 -0.2349 779TIP3 OH258910 2.028 9.059 11.138 -0.0788 0.1983 0.1162 779TIP3 H158911 2.064 8.972 11.153 -0.8333 -0.2102 -0.3380 779TIP3 H258912 1.975 9.077 11.216 2.0901 1.3630 1.4024 780TIP3 OH258913 4.901 0.006 11.244 0.0954 0.5895 -0.4106 780TIP3 H158914 4.840 -0.021 11.313 -1.0232 1.6468 -0.9393 780TIP3 H258915 4.844 0.034 11.171 1.2366 -0.0722 -1.5961 781TIP3 OH258916 7.005 2.167 10.403 -0.1501 -1.1774 -0.7572 781TIP3 H158917 6.959 2.090 10.370 -0.2617 -1.2857 -0.3581 781TIP3 H258918 7.052 2.135 10.480 0.7662 -1.1218 -1.2760 782TIP3 OH258919 10.639 1.106 10.441 -0.1696 -0.5880 -0.1324 782TIP3 H158920 10.559 1.148 10.474 0.9247 1.4956 0.0711 782TIP3 H258921 10.655 1.033 10.502 -1.4921 -0.5705 0.2633 783TIP3 OH258922 7.020 9.032 2.689 0.2839 -0.1498 0.3478 783TIP3 H158923 6.991 9.114 2.648 -0.2290 0.4403 1.8207 783TIP3 H258924 6.938 8.990 2.717 0.5023 -1.4414 -0.8315 784TIP3 OH258925 0.200 6.653 12.287 -0.2912 -0.1783 0.1672 784TIP3 H158926 0.242 6.646 12.201 -0.4296 0.6373 0.0313 784TIP3 H258927 0.261 6.704 12.340 0.3472 -1.6393 0.9312 785TIP3 OH258928 1.128 4.497 0.255 0.2680 0.2879 0.0658 785TIP3 H158929 1.052 4.441 0.236 0.4051 0.0560 0.1939 785TIP3 H258930 1.146 4.541 0.172 0.3866 -0.1373 -0.1422 786TIP3 OH258931 6.492 0.684 9.425 0.1227 0.4764 -0.3231 786TIP3 H158932 6.548 0.657 9.353 0.2087 -0.9636 0.2363 786TIP3 H258933 6.551 0.724 9.489 0.4363 -0.4756 -0.0046 787TIP3 OH258934 8.543 3.385 10.074 -0.2309 0.3290 0.2616 787TIP3 H158935 8.569 3.305 10.029 -1.6288 0.5110 -0.9805 787TIP3 H258936 8.624 3.419 10.113 0.7594 -0.6491 -0.8625 788TIP3 OH258937 2.126 1.568 8.787 0.3365 -0.2212 -0.1867 788TIP3 H158938 2.163 1.490 8.745 1.5303 0.4755 -0.4750 788TIP3 H258939 2.094 1.621 8.714 0.6249 0.1001 -0.0813 789TIP3 OH258940 10.152 4.326 10.435 -0.2103 0.2156 0.5929 789TIP3 H158941 10.148 4.353 10.527 -0.5041 0.9719 0.3624 789TIP3 H258942 10.245 4.323 10.415 -0.0958 -1.1397 1.2535 790TIP3 OH258943 9.111 3.073 11.953 -0.1196 0.2682 -0.1611 790TIP3 H158944 9.031 3.107 11.994 -0.8139 0.7069 -1.8072 790TIP3 H258945 9.080 3.008 11.891 0.6494 1.3680 -1.7728 791TIP3 OH258946 10.988 3.494 0.305 0.5569 -0.2908 0.1467 791TIP3 H158947 11.070 3.544 0.299 0.0704 0.5429 0.2457 791TIP3 H258948 10.953 3.516 0.392 0.4327 -0.9680 0.2726 792TIP3 OH258949 0.804 0.884 1.326 0.7438 0.4744 0.3929 792TIP3 H158950 0.875 0.874 1.389 1.3626 -0.7817 -0.4562 792TIP3 H258951 0.849 0.899 1.242 0.1385 -2.2520 -0.5040 793TIP3 OH258952 8.134 11.538 1.695 0.1202 0.2020 0.3794 793TIP3 H158953 8.076 11.555 1.620 -0.0959 -1.4430 0.1264 793TIP3 H258954 8.116 11.609 1.756 -1.9869 -0.0896 0.1794 794TIP3 OH258955 7.598 5.430 9.580 -0.2342 0.6179 0.4435 794TIP3 H158956 7.511 5.469 9.589 -0.7799 -0.6074 0.7064 794TIP3 H258957 7.639 5.443 9.665 -0.5608 0.3167 0.6547 795TIP3 OH258958 3.651 7.571 8.033 0.0105 0.1572 -0.1602 795TIP3 H158959 3.721 7.621 8.075 0.8744 1.2011 -2.6399 795TIP3 H258960 3.571 7.621 8.052 0.1046 -0.2151 1.3975 796TIP3 OH258961 9.434 4.081 9.805 0.8058 -0.0688 0.2246 796TIP3 H158962 9.399 4.160 9.763 0.5816 0.1617 0.8303 796TIP3 H258963 9.498 4.114 9.868 2.8030 -0.5226 -1.4617 797TIP3 OH258964 7.747 2.632 9.113 0.3827 0.7090 -0.6656 797TIP3 H158965 7.706 2.562 9.162 -0.9107 -0.0315 -2.6703 797TIP3 H258966 7.728 2.712 9.163 1.8318 -0.2963 1.6094 798TIP3 OH258967 4.168 5.404 10.750 0.3008 0.3106 0.0273 798TIP3 H158968 4.207 5.490 10.768 -1.2419 0.9163 0.6293 798TIP3 H258969 4.199 5.349 10.822 -0.9264 1.1349 1.2562 799TIP3 OH258970 4.063 1.103 12.653 -0.7454 0.4945 0.1263 799TIP3 H158971 4.004 1.165 12.610 0.3541 1.2314 -0.3757 799TIP3 H258972 4.139 1.156 12.678 -0.1259 -0.4984 0.4098 800TIP3 OH258973 9.954 4.950 10.556 -0.3606 0.4416 -0.3455 800TIP3 H158974 10.023 4.901 10.602 -0.2675 1.2840 0.4451 800TIP3 H258975 9.966 4.926 10.464 -0.0568 -0.6919 -0.0365 801TIP3 OH258976 7.571 4.022 9.053 0.2800 -0.9037 0.4097 801TIP3 H158977 7.500 3.981 9.005 0.0681 0.8064 -0.8286 801TIP3 H258978 7.528 4.084 9.111 0.6933 -0.9198 0.7406 802TIP3 OH258979 7.252 6.194 9.971 0.1528 -0.9333 -0.2474 802TIP3 H158980 7.217 6.283 9.975 1.3870 -0.4551 0.4721 802TIP3 H258981 7.175 6.139 9.955 -0.5266 0.3184 -1.5127 803TIP3 OH258982 2.457 0.193 13.507 0.3099 -0.4338 0.3480 803TIP3 H158983 2.459 0.138 13.428 1.8606 0.3178 -0.1645 803TIP3 H258984 2.533 0.249 13.499 1.9596 -1.9765 3.5704 804TIP3 OH258985 7.432 1.203 12.712 0.5497 -0.0981 0.4985 804TIP3 H158986 7.482 1.283 12.697 0.6467 -0.1902 0.3303 804TIP3 H258987 7.472 1.163 12.790 -1.5103 1.6455 2.6204 805TIP3 OH258988 4.173 3.640 0.755 -0.1261 -0.0166 -0.3896 805TIP3 H158989 4.101 3.652 0.693 1.3214 0.4368 -2.0408 805TIP3 H258990 4.199 3.548 0.745 1.1049 0.4338 -1.6393 806TIP3 OH258991 2.630 11.300 10.006 0.3591 0.6107 0.5328 806TIP3 H158992 2.586 11.215 10.002 1.0266 0.2929 -0.5228 806TIP3 H258993 2.587 11.352 9.938 0.7630 0.7142 0.3564 807TIP3 OH258994 0.524 1.036 8.648 -0.1032 0.2808 0.2685 807TIP3 H158995 0.528 0.983 8.568 -1.2161 1.6011 -0.6965 807TIP3 H258996 0.451 0.999 8.697 -2.2272 2.0846 -1.3457 808TIP3 OH258997 11.063 2.674 2.021 -0.8552 -0.5661 -0.0434 808TIP3 H158998 11.123 2.713 1.958 -0.7183 0.3043 0.6059 808TIP3 H258999 11.097 2.585 2.035 -0.1326 -0.3241 -0.2195 809TIP3 OH259000 1.333 7.102 10.370 -0.6248 -0.5903 -0.1379 809TIP3 H159001 1.300 7.184 10.332 0.4127 -0.0354 0.1283 809TIP3 H259002 1.416 7.087 10.326 -0.4529 -1.1099 0.3581 810TIP3 OH259003 11.248 4.158 10.203 -0.0426 -0.0192 -0.5341 810TIP3 H159004 11.243 4.214 10.281 -1.7598 1.5482 -1.6770 810TIP3 H259005 11.247 4.220 10.129 0.2388 -1.5013 -1.8302 811TIP3 OH259006 1.204 1.999 2.395 -0.5347 0.3611 -0.3947 811TIP3 H159007 1.152 2.074 2.423 -0.2660 1.3834 -2.4978 811TIP3 H259008 1.282 2.001 2.451 -1.4193 0.4566 0.8838 812TIP3 OH259009 8.527 5.947 9.506 0.2262 0.4413 0.2303 812TIP3 H159010 8.596 5.975 9.446 1.9929 -2.8444 0.5323 812TIP3 H259011 8.475 5.884 9.456 -1.7438 1.7447 0.5003 813TIP3 OH259012 10.919 1.350 9.178 -0.0455 0.1104 -0.2257 813TIP3 H159013 10.951 1.294 9.249 -1.6922 -2.4714 -1.3624 813TIP3 H259014 10.936 1.300 9.098 -3.6637 0.0180 -1.1343 814TIP3 OH259015 7.911 3.135 1.014 -0.2159 -0.0650 0.2948 814TIP3 H159016 7.924 3.230 1.013 -1.7124 0.1711 0.3363 814TIP3 H259017 7.911 3.112 1.107 -0.5022 0.0112 0.3167 815TIP3 OH259018 7.949 2.013 11.548 0.9262 0.5511 -0.3391 815TIP3 H159019 7.967 2.068 11.472 0.1780 -1.2454 -1.8908 815TIP3 H259020 8.024 1.953 11.552 -0.6071 -1.6002 -1.8317 816TIP3 OH259021 1.292 0.070 10.077 0.0589 0.2293 0.0602 816TIP3 H159022 1.278 0.089 10.170 -0.7787 0.8666 -0.1833 816TIP3 H259023 1.318 -0.022 10.075 -1.9566 -0.4257 0.7856 817TIP3 OH259024 2.944 11.484 9.367 -0.5901 0.2137 -0.3994 817TIP3 H159025 2.951 11.551 9.299 0.3661 2.3772 1.6879 817TIP3 H259026 2.857 11.498 9.405 -0.3628 0.3272 0.0855 818TIP3 OH259027 8.753 10.643 9.803 0.4005 0.1866 0.3972 818TIP3 H159028 8.761 10.674 9.893 0.4716 0.6645 0.2308 818TIP3 H259029 8.675 10.688 9.770 0.2291 -0.1801 0.2977 819TIP3 OH259030 11.305 3.007 10.528 0.1096 0.0430 0.1769 819TIP3 H159031 11.375 3.045 10.580 -0.3936 0.1147 0.8131 819TIP3 H259032 11.323 3.035 10.439 0.8236 0.1533 0.3536 820TIP3 OH259033 0.568 8.031 11.754 -0.5711 -0.1872 0.1122 820TIP3 H159034 0.634 8.018 11.822 -0.3812 0.4976 0.0635 820TIP3 H259035 0.615 8.020 11.671 -0.2342 1.4140 0.0476 821TIP3 OH259036 3.602 10.089 11.856 -0.5931 0.6044 -0.3286 821TIP3 H159037 3.686 10.132 11.838 -0.3521 0.6107 0.7254 821TIP3 H259038 3.622 9.996 11.857 -0.7550 0.5633 -0.8305 822TIP3 OH259039 5.291 6.635 0.754 0.2173 -0.0807 -0.4604 822TIP3 H159040 5.208 6.597 0.784 0.5399 -0.2490 0.2321 822TIP3 H259041 5.332 6.668 0.834 0.0286 1.5725 -1.0249 823TIP3 OH259042 6.299 6.403 10.626 0.1165 -0.3041 -0.3018 823TIP3 H159043 6.286 6.426 10.718 0.7682 -0.7513 -0.0933 823TIP3 H259044 6.247 6.323 10.615 1.5254 -1.3341 0.1884 824TIP3 OH259045 1.883 1.838 0.720 0.0068 -0.2008 0.6321 824TIP3 H159046 1.809 1.841 0.659 0.6652 0.8441 -0.1522 824TIP3 H259047 1.940 1.769 0.686 -0.7815 -1.2835 1.4671 825TIP3 OH259048 9.087 8.870 12.502 0.5211 0.0021 0.4856 825TIP3 H159049 9.173 8.909 12.516 0.7018 0.0111 -0.5830 825TIP3 H259050 9.104 8.776 12.496 0.4949 0.0245 0.0257 826TIP3 OH259051 11.141 9.753 9.721 0.1708 -0.0964 0.0173 826TIP3 H159052 11.108 9.702 9.795 -2.3876 1.1116 -0.1899 826TIP3 H259053 11.209 9.808 9.759 -1.1297 0.5472 1.5553 827TIP3 OH259054 1.566 6.152 10.872 -0.3467 -0.4736 0.3590 827TIP3 H159055 1.623 6.206 10.926 -0.3543 -0.6382 0.5322 827TIP3 H259056 1.622 6.080 10.842 0.9493 1.7923 -3.3933 828TIP3 OH259057 10.408 7.482 0.857 -0.2601 0.0938 0.3388 828TIP3 H159058 10.396 7.451 0.768 -0.3050 1.0551 -0.0016 828TIP3 H259059 10.407 7.402 0.911 -1.4027 -0.4085 -0.3886 829TIP3 OH259060 8.772 9.766 11.413 -0.2657 0.7252 -0.0983 829TIP3 H159061 8.720 9.720 11.479 1.0810 -1.7027 -0.6319 829TIP3 H259062 8.855 9.786 11.457 0.1848 0.1688 -0.6802 830TIP3 OH259063 1.816 1.969 11.453 0.3303 0.6658 0.0314 830TIP3 H159064 1.832 2.063 11.441 0.1718 0.4471 -2.1140 830TIP3 H259065 1.721 1.959 11.446 0.3321 0.3466 0.4077 831TIP3 OH259066 11.458 0.757 11.291 0.2693 0.6507 0.7949 831TIP3 H159067 11.553 0.744 11.281 -0.1187 -1.7229 -0.5215 831TIP3 H259068 11.437 0.825 11.226 1.0205 1.0960 0.9937 832TIP3 OH259069 1.292 0.742 13.213 0.1719 0.0392 -0.7164 832TIP3 H159070 1.274 0.830 13.180 0.3312 -0.1595 -1.3486 832TIP3 H259071 1.366 0.753 13.273 -3.0061 1.2201 3.5021 833TIP3 OH259072 4.919 7.723 10.170 -0.4480 0.1032 -0.0603 833TIP3 H159073 4.842 7.773 10.143 -2.1116 -1.9540 0.5941 833TIP3 H259074 4.922 7.733 10.265 -1.0861 -1.3393 0.1357 834TIP3 OH259075 8.009 3.060 10.666 -0.3257 0.5558 0.2132 834TIP3 H159076 8.051 3.066 10.752 -0.2637 0.7710 0.1682 834TIP3 H259077 7.985 3.150 10.644 0.6102 0.6559 -0.4727 835TIP3 OH259078 7.130 7.634 0.426 -0.4605 -0.4955 -0.1983 835TIP3 H159079 7.156 7.580 0.501 0.3152 -0.4698 -0.4354 835TIP3 H259080 7.052 7.681 0.455 -1.5183 -2.1813 -0.1806 836TIP3 OH259081 9.523 9.829 10.545 0.0672 0.0184 0.6073 836TIP3 H159082 9.548 9.807 10.455 0.8795 1.2453 0.5193 836TIP3 H259083 9.492 9.920 10.540 -0.0827 0.0313 1.5406 837TIP3 OH259084 4.535 0.281 12.487 -0.3501 0.2431 -0.0598 837TIP3 H159085 4.441 0.265 12.494 -0.0439 -1.8726 0.0594 837TIP3 H259086 4.551 0.293 12.394 -0.6067 -0.5187 -0.2064 838TIP3 OH259087 2.239 7.093 0.058 0.7923 -0.1570 0.5742 838TIP3 H159088 2.154 7.114 0.019 1.2681 1.2685 0.2393 838TIP3 H259089 2.245 6.998 0.053 0.1198 -0.1343 -1.3296 839TIP3 OH259090 10.534 4.875 4.227 0.0880 -0.4222 0.3806 839TIP3 H159091 10.565 4.929 4.154 1.2920 0.5102 1.5295 839TIP3 H259092 10.499 4.796 4.185 -0.7644 0.7763 -1.2817 840TIP3 OH259093 0.906 0.680 12.169 0.0488 0.5186 0.2691 840TIP3 H159094 0.872 0.601 12.209 2.1250 -0.4378 0.2726 840TIP3 H259095 0.834 0.742 12.173 -1.6994 -1.4124 0.0983 841TIP3 OH259096 2.105 5.597 0.522 0.0308 0.3823 -0.2163 841TIP3 H159097 2.170 5.621 0.588 1.1857 -1.6330 -0.5372 841TIP3 H259098 2.060 5.522 0.560 1.1065 -1.1822 -1.8775 842TIP3 OH259099 1.311 2.800 3.958 0.1942 0.0507 -0.4726 842TIP3 H159100 1.401 2.788 3.989 0.3560 -0.1215 -1.0010 842TIP3 H259101 1.310 2.887 3.918 1.0190 -1.1821 -3.4346 843TIP3 OH259102 4.100 3.163 10.138 0.9210 0.1433 -0.2269 843TIP3 H159103 4.074 3.096 10.075 1.2142 -0.5695 0.3899 843TIP3 H259104 4.088 3.122 10.224 2.6516 0.2738 0.1260 844TIP3 OH259105 6.949 1.451 10.716 -0.1644 0.4406 -0.1225 844TIP3 H159106 6.966 1.439 10.810 3.6091 -2.2883 -0.9173 844TIP3 H259107 6.905 1.370 10.689 -1.0926 1.1452 -0.7823 845TIP3 OH259108 4.429 10.026 11.789 0.9046 -0.0814 -0.2719 845TIP3 H159109 4.517 10.029 11.753 1.9353 -1.2725 1.9429 845TIP3 H259110 4.424 9.942 11.835 -1.2392 0.1411 0.0507 846TIP3 OH259111 2.008 6.056 12.932 -0.2185 -0.0450 -0.2086 846TIP3 H159112 1.980 6.145 12.911 -0.6625 0.0505 0.7191 846TIP3 H259113 2.001 6.008 12.850 -1.6370 0.3567 -0.3457 847TIP3 OH259114 0.249 2.121 11.363 0.1215 0.2948 -0.5039 847TIP3 H159115 0.268 2.203 11.318 -0.7863 1.3550 0.9658 847TIP3 H259116 0.298 2.126 11.445 -1.9833 0.6232 0.8241 848TIP3 OH259117 11.010 5.677 12.842 0.5906 -0.0217 0.0098 848TIP3 H159118 11.000 5.650 12.934 1.4167 1.2303 0.4914 848TIP3 H259119 10.936 5.734 12.826 -0.9428 -2.1345 -0.8957 849TIP3 OH259120 4.380 8.150 9.529 0.5648 0.2238 0.2050 849TIP3 H159121 4.341 8.137 9.616 -0.3900 0.3862 -0.1829 849TIP3 H259122 4.461 8.199 9.546 -0.5076 1.8686 0.8698 850TIP3 OH259123 7.364 10.827 9.145 -0.0587 0.4994 -0.2116 850TIP3 H159124 7.371 10.826 9.050 1.9311 1.8319 -0.1398 850TIP3 H259125 7.396 10.914 9.170 -2.2363 0.8709 1.5830 851TIP3 OH259126 0.269 2.327 9.858 -0.2505 -0.0914 -0.0671 851TIP3 H159127 0.216 2.316 9.779 0.7076 -1.1381 -0.6005 851TIP3 H259128 0.299 2.418 9.854 0.8435 -0.4673 -1.6376 852TIP3 OH259129 6.158 4.898 9.157 0.3178 0.5613 0.5667 852TIP3 H159130 6.233 4.879 9.212 1.0582 -1.2023 -0.9333 852TIP3 H259131 6.107 4.817 9.157 0.5475 0.3596 -1.6017 853TIP3 OH259132 5.559 5.336 10.501 -0.4143 -0.3032 0.5394 853TIP3 H159133 5.649 5.363 10.485 -0.5296 0.0595 0.4891 853TIP3 H259134 5.545 5.355 10.594 0.2741 -2.4588 1.1298 854TIP3 OH259135 9.111 6.026 12.002 -0.4860 -0.4615 -0.0132 854TIP3 H159136 9.065 5.976 11.934 0.1817 -1.6200 0.3476 854TIP3 H259137 9.204 6.012 11.982 -0.2764 0.9303 -0.0809 855TIP3 OH259138 0.343 9.256 0.463 0.2854 -0.1758 -0.1306 855TIP3 H159139 0.388 9.279 0.382 0.6093 0.4098 0.2051 855TIP3 H259140 0.405 9.280 0.532 -0.6315 0.8822 0.3530 856TIP3 OH259141 1.866 11.507 4.503 0.3020 -0.1624 0.3394 856TIP3 H159142 1.949 11.459 4.508 1.2017 1.3959 1.2131 856TIP3 H259143 1.870 11.554 4.420 -1.3555 -2.8123 -1.3898 857TIP3 OH259144 10.676 5.954 12.326 0.3756 -0.8100 0.3190 857TIP3 H159145 10.654 5.905 12.247 -0.9500 -1.7953 1.2362 857TIP3 H259146 10.731 6.025 12.296 -1.1440 -0.3844 -1.6878 858TIP3 OH259147 10.344 4.790 12.390 -0.2117 0.5243 -0.1444 858TIP3 H159148 10.325 4.712 12.441 -0.1529 -0.2140 -1.2206 858TIP3 H259149 10.405 4.761 12.323 1.2504 1.8849 0.5221 859TIP3 OH259150 1.055 7.293 10.809 0.3995 -0.5112 0.0009 859TIP3 H159151 1.083 7.249 10.728 1.1083 -2.0053 1.0107 859TIP3 H259152 1.082 7.383 10.797 -0.6408 -0.3864 -1.9427 860TIP3 OH259153 4.166 7.050 9.220 -0.1768 -0.6082 -0.3888 860TIP3 H159154 4.136 7.082 9.305 1.0156 -0.8045 0.1282 860TIP3 H259155 4.089 7.057 9.164 -1.4252 -1.8610 1.0617 861TIP3 OH259156 0.335 2.403 1.408 0.1604 0.0020 -1.0140 861TIP3 H159157 0.329 2.497 1.393 0.1276 0.2248 0.2781 861TIP3 H259158 0.400 2.373 1.344 1.3696 1.1612 -0.3879 862TIP3 OH259159 5.655 4.188 0.119 0.1111 -0.3002 0.2556 862TIP3 H159160 5.585 4.123 0.124 -0.0400 -0.1591 0.0189 862TIP3 H259161 5.708 4.161 0.044 -2.7747 2.5447 -3.2005 863TIP3 OH259162 3.836 4.958 1.072 -0.2761 0.2614 -0.3105 863TIP3 H159163 3.861 5.013 1.146 0.3441 -1.1837 0.5983 863TIP3 H259164 3.914 4.954 1.017 0.0992 -0.6968 0.2706 864TIP3 OH259165 5.511 8.775 10.155 0.4329 0.4877 0.0008 864TIP3 H159166 5.515 8.790 10.060 -0.8350 0.5818 -0.0548 864TIP3 H259167 5.418 8.770 10.174 0.6843 0.2680 1.2235 865TIP3 OH259168 5.905 8.536 8.678 -0.7460 0.2045 -0.1015 865TIP3 H159169 5.837 8.560 8.616 -0.5189 -0.5453 -0.6469 865TIP3 H259170 5.953 8.464 8.636 0.6580 0.9900 0.0775 866TIP3 OH259171 7.173 9.731 11.228 0.5828 -0.0741 0.5243 866TIP3 H159172 7.237 9.697 11.165 0.3267 0.1097 0.1633 866TIP3 H259173 7.220 9.802 11.272 -0.2114 1.9615 -1.6569 867TIP3 OH259174 0.833 0.847 10.840 -0.3936 0.1573 0.3370 867TIP3 H159175 0.817 0.757 10.867 -0.4523 -0.6405 -2.0758 867TIP3 H259176 0.926 0.850 10.817 0.1044 1.3104 2.2875 868TIP3 OH259177 3.439 2.013 10.705 -0.0576 -0.2268 0.0933 868TIP3 H159178 3.385 1.997 10.783 -0.7608 -2.6558 -0.7974 868TIP3 H259179 3.494 1.935 10.698 -1.3904 -1.0525 -2.8545 869TIP3 OH259180 1.330 3.704 0.052 -0.2750 -0.4518 0.0545 869TIP3 H159181 1.387 3.644 0.005 -0.6866 -0.8114 0.0084 869TIP3 H259182 1.241 3.671 0.037 -0.5683 0.5287 -0.5127 870TIP3 OH259183 1.944 0.768 10.644 0.5410 -0.1359 0.3725 870TIP3 H159184 1.988 0.816 10.574 0.5564 -1.2872 -0.4469 870TIP3 H259185 1.945 0.827 10.719 0.7204 1.0472 -0.5364 871TIP3 OH259186 10.689 11.378 0.870 0.0478 0.2769 0.3054 871TIP3 H159187 10.711 11.381 0.777 0.7728 -0.0194 0.4584 871TIP3 H259188 10.632 11.302 0.878 0.1239 0.2009 0.1305 872TIP3 OH259189 5.408 3.680 11.845 0.2795 0.4078 0.2416 872TIP3 H159190 5.388 3.748 11.910 -0.2794 -0.2913 0.8275 872TIP3 H259191 5.327 3.629 11.838 0.5136 0.1352 -0.6012 873TIP3 OH259192 0.238 3.770 12.928 -0.2423 0.0551 0.7226 873TIP3 H159193 0.266 3.739 13.014 1.0924 0.5425 0.4935 873TIP3 H259194 0.319 3.800 12.886 -0.2580 -3.1128 -1.9791 874TIP3 OH259195 2.526 2.813 13.201 -0.2018 0.3717 -0.2088 874TIP3 H159196 2.537 2.754 13.275 -0.4407 0.6755 0.0692 874TIP3 H259197 2.464 2.768 13.143 0.0817 0.0783 -0.2886 875TIP3 OH259198 11.154 1.700 10.719 0.4253 -0.2581 0.5156 875TIP3 H159199 11.206 1.756 10.662 1.1090 -0.1578 1.2260 875TIP3 H259200 11.193 1.614 10.711 0.0905 -0.3950 0.3119 876TIP3 OH259201 0.861 8.894 0.908 -0.5329 0.7520 -0.2262 876TIP3 H159202 0.843 8.854 0.823 -0.2536 1.0239 -0.4148 876TIP3 H259203 0.786 8.952 0.923 -0.3445 1.0807 -0.5216 877TIP3 OH259204 3.050 6.980 9.523 -0.2806 0.2315 -0.1021 877TIP3 H159205 3.130 6.994 9.471 -0.1252 -0.3615 -0.0251 877TIP3 H259206 2.979 6.986 9.459 -0.3571 2.7120 0.1131 878TIP3 OH259207 2.678 0.221 10.619 0.3612 -1.4606 -0.6412 878TIP3 H159208 2.666 0.129 10.640 0.9138 -1.3783 0.0543 878TIP3 H259209 2.632 0.268 10.689 -0.5015 -1.2025 -1.3618 879TIP3 OH259210 0.536 0.435 9.378 0.6920 -0.4558 -0.0550 879TIP3 H159211 0.536 0.425 9.283 1.0618 0.8438 -0.2009 879TIP3 H259212 0.542 0.345 9.411 1.0206 -0.8914 -1.2561 880TIP3 OH259213 2.089 10.876 11.831 0.0269 -0.2125 0.1917 880TIP3 H159214 2.044 10.921 11.903 1.5561 0.9582 0.4649 880TIP3 H259215 2.055 10.918 11.752 1.6190 1.6816 0.4503 881TIP3 OH259216 8.655 6.820 12.479 -0.2737 -0.0306 0.0119 881TIP3 H159217 8.590 6.890 12.476 -1.5643 -1.1421 0.7114 881TIP3 H259218 8.683 6.817 12.570 0.2451 -0.0043 -0.1466 882TIP3 OH259219 11.346 7.637 12.041 0.3124 0.3560 0.1794 882TIP3 H159220 11.277 7.573 12.022 -1.4443 2.1658 0.0778 882TIP3 H259221 11.397 7.642 11.960 0.7004 -1.1515 0.3145 883TIP3 OH259222 3.739 0.844 12.700 -0.6368 0.3207 -0.0765 883TIP3 H159223 3.794 0.770 12.675 -1.5270 -0.9832 1.6522 883TIP3 H259224 3.783 0.881 12.776 -0.8095 0.8781 -0.2458 884TIP3 OH259225 1.357 7.644 11.176 -0.1469 0.3345 0.2337 884TIP3 H159226 1.282 7.700 11.198 0.1742 0.8284 0.0965 884TIP3 H259227 1.335 7.608 11.090 -0.7867 -0.5132 0.7459 885TIP3 OH259228 0.899 4.407 12.722 -0.2677 0.1468 -0.0727 885TIP3 H159229 0.852 4.372 12.647 -0.7779 0.3133 0.1640 885TIP3 H259230 0.989 4.376 12.711 -0.7652 -1.5157 0.3102 886TIP3 OH259231 0.153 1.344 2.151 0.4510 0.0693 -0.5905 886TIP3 H159232 0.064 1.338 2.118 0.2837 1.5582 -0.4740 886TIP3 H259233 0.203 1.283 2.096 -0.7830 -1.5336 -0.0032 887TIP3 OH259234 3.726 0.801 1.303 -0.0753 -0.0140 0.5806 887TIP3 H159235 3.738 0.817 1.396 0.0816 -0.5174 0.6490 887TIP3 H259236 3.696 0.710 1.297 0.2705 -0.1045 0.1219 888TIP3 OH259237 10.406 0.036 0.817 0.1875 -0.4922 0.2078 888TIP3 H159238 10.444 -0.041 0.775 -0.2508 -0.6120 0.0232 888TIP3 H259239 10.402 0.013 0.910 -1.6555 -1.4460 -0.0652 889TIP3 OH259240 6.256 3.701 12.584 0.1109 0.3591 0.7675 889TIP3 H159241 6.222 3.790 12.582 -1.4988 -0.1381 2.5780 889TIP3 H259242 6.331 3.705 12.645 0.5369 0.6033 0.2371 890TIP3 OH259243 5.889 1.535 1.104 -0.6447 -0.0183 -0.1490 890TIP3 H159244 5.827 1.530 1.177 -2.1297 -0.4878 -1.3933 890TIP3 H259245 5.974 1.517 1.144 -1.4994 -0.8867 1.3788 891TIP3 OH259246 6.912 8.075 1.303 0.3454 0.0289 0.7151 891TIP3 H159247 6.968 8.120 1.367 0.5390 -2.9287 2.8746 891TIP3 H259248 6.964 7.999 1.276 -0.5702 0.1191 -1.4554 892TIP3 OH259249 7.136 11.238 1.458 -0.6555 -0.2310 0.0113 892TIP3 H159250 7.056 11.205 1.417 -0.2024 -1.9563 0.4408 892TIP3 H259251 7.138 11.195 1.544 1.5403 -1.5553 -0.6290 893TIP3 OH259252 1.726 7.904 2.795 -0.6988 -0.9110 -0.8308 893TIP3 H159253 1.728 7.892 2.890 3.6334 0.4548 -0.5139 893TIP3 H259254 1.674 7.983 2.782 0.3723 0.1029 0.6902 894TIP3 OH259255 2.481 2.797 1.603 -0.7860 0.7436 0.1960 894TIP3 H159256 2.423 2.787 1.528 -0.5817 -2.5796 0.3711 894TIP3 H259257 2.524 2.713 1.612 -0.5584 1.0960 3.8885 895TIP3 OH259258 9.630 2.824 11.488 0.1086 0.6268 -0.2774 895TIP3 H159259 9.679 2.903 11.467 -1.8998 1.8460 -0.6684 895TIP3 H259260 9.545 2.836 11.445 -0.6250 -1.2781 0.5121 896TIP3 OH259261 2.966 6.426 10.703 -0.4338 -0.3688 -0.2593 896TIP3 H159262 2.959 6.504 10.757 1.2584 -1.8381 2.2840 896TIP3 H259263 3.060 6.408 10.698 -0.5659 -0.7895 -3.1129 897TIP3 OH259264 4.906 4.150 4.505 -0.6632 0.6549 -0.4125 897TIP3 H159265 4.869 4.159 4.593 -0.0989 2.6662 -0.3348 897TIP3 H259266 4.831 4.164 4.446 -0.7316 0.9711 -0.2527 898TIP3 OH259267 2.546 0.192 9.660 -0.2453 -0.0813 -0.3470 898TIP3 H159268 2.573 0.259 9.597 -2.0954 0.2383 -0.8439 898TIP3 H259269 2.572 0.228 9.745 -0.4717 0.8975 -0.6775 899TIP3 OH259270 8.542 8.315 9.286 -0.2169 0.5322 0.5767 899TIP3 H159271 8.501 8.365 9.216 0.1996 0.5544 0.3429 899TIP3 H259272 8.591 8.380 9.337 0.3119 0.3720 0.2825 900TIP3 OH259273 11.496 7.704 9.905 -0.3468 -0.6369 0.9544 900TIP3 H159274 11.563 7.675 9.966 -0.2596 -0.9527 0.7152 900TIP3 H259275 11.493 7.799 9.916 -2.1633 -0.8827 3.3307 901TIP3 OH259276 6.120 0.546 4.450 -0.0052 0.1987 -0.3897 901TIP3 H159277 6.033 0.583 4.441 -0.1627 -0.3126 -1.1342 901TIP3 H259278 6.124 0.514 4.540 -0.4213 0.6204 -0.2179 902TIP3 OH259279 3.334 9.011 2.678 0.5129 -0.0788 -0.7615 902TIP3 H159280 3.403 9.077 2.680 1.9890 -1.4476 -2.5742 902TIP3 H259281 3.295 9.020 2.591 -1.9571 0.9490 0.3878 903TIP3 OH259282 10.975 10.454 11.162 0.2099 -0.2320 -0.5291 903TIP3 H159283 11.059 10.423 11.128 0.1347 0.6117 -1.5478 903TIP3 H259284 10.952 10.528 11.106 -0.0217 1.1464 1.2728 904TIP3 OH259285 6.563 6.161 2.780 -0.1870 -0.0617 0.0297 904TIP3 H159286 6.601 6.143 2.866 2.2958 -1.4123 -1.2327 904TIP3 H259287 6.515 6.081 2.758 -1.5046 0.5799 0.4150 905TIP3 OH259288 9.696 3.084 0.589 0.0972 -0.8121 0.4341 905TIP3 H159289 9.637 3.063 0.661 -0.3240 -0.6410 0.1430 905TIP3 H259290 9.713 2.999 0.547 -0.6754 -0.7491 -0.0325 906TIP3 OH259291 5.633 2.675 10.988 -0.3261 0.0026 0.1118 906TIP3 H159292 5.602 2.764 11.003 1.1186 0.5351 0.0673 906TIP3 H259293 5.728 2.680 11.000 -0.1680 -1.4400 -0.3285 907TIP3 OH259294 10.868 7.697 11.661 -0.8846 0.1217 0.2161 907TIP3 H159295 10.802 7.681 11.593 0.8540 0.9429 -1.7631 907TIP3 H259296 10.872 7.793 11.666 1.5907 0.1712 -1.2694 908TIP3 OH259297 7.189 2.019 3.132 0.4132 -0.3121 0.2542 908TIP3 H159298 7.244 1.942 3.117 1.9002 0.9084 -0.9222 908TIP3 H259299 7.239 2.070 3.196 1.0701 1.1648 -1.3744 909TIP3 OH259300 3.095 10.702 9.654 -0.0477 -0.1843 0.6969 909TIP3 H159301 3.148 10.627 9.627 -1.0712 -0.6594 -0.0431 909TIP3 H259302 3.148 10.778 9.630 -0.5131 -0.6033 -1.9302 910TIP3 OH259303 0.542 3.188 12.257 -0.5427 -0.1174 0.4821 910TIP3 H159304 0.616 3.146 12.301 0.3710 0.4542 -0.4466 910TIP3 H259305 0.540 3.277 12.293 -0.5696 -0.0316 0.2692 911TIP3 OH259306 9.566 3.293 10.759 0.0278 0.2854 -0.5559 911TIP3 H159307 9.520 3.249 10.688 1.5635 -0.7736 -0.9426 911TIP3 H259308 9.641 3.335 10.717 -0.0350 1.1614 0.1820 912TIP3 OH259309 3.863 7.764 9.498 -0.2339 -0.0324 -1.0118 912TIP3 H159310 3.816 7.691 9.539 -0.1596 -0.4804 -1.7014 912TIP3 H259311 3.913 7.723 9.427 0.7923 0.5145 -0.6215 913TIP3 OH259312 1.925 2.051 2.056 0.6846 0.0459 0.3270 913TIP3 H159313 1.847 2.093 2.093 0.2071 0.4433 -1.0884 913TIP3 H259314 1.994 2.116 2.065 0.1366 0.8637 -1.1267 914TIP3 OH259315 4.339 2.712 2.109 0.1798 -0.1377 -0.2570 914TIP3 H159316 4.420 2.761 2.090 0.5079 -0.7678 -0.5066 914TIP3 H259317 4.332 2.713 2.204 1.2543 -1.2780 -0.1395 915TIP3 OH259318 8.620 4.789 2.619 -0.0351 -0.4290 0.5415 915TIP3 H159319 8.662 4.839 2.549 -2.4303 0.1100 -0.6266 915TIP3 H259320 8.682 4.719 2.639 1.9175 1.0011 -0.1727 916TIP3 OH259321 7.384 5.142 13.458 -0.4587 -0.8162 0.1909 916TIP3 H159322 7.324 5.069 13.475 -2.2078 0.5473 0.1048 916TIP3 H259323 7.362 5.170 13.369 1.0183 -0.8914 -0.2285 917TIP3 OH259324 3.068 0.020 10.140 -0.4839 0.2021 0.3744 917TIP3 H159325 2.993 0.079 10.133 -0.0628 0.7212 0.2207 917TIP3 H259326 3.084 -0.009 10.050 -0.9900 -0.5424 0.5067 918TIP3 OH259327 2.200 9.277 2.052 0.0471 -0.3706 0.3601 918TIP3 H159328 2.174 9.365 2.080 -0.2269 -0.2445 -0.2876 918TIP3 H259329 2.294 9.285 2.035 -0.4149 0.5412 -2.3309 919TIP3 OH259330 11.200 10.413 11.594 -0.0761 0.3831 -0.0185 919TIP3 H159331 11.111 10.442 11.611 -1.4861 -2.6353 -1.4860 919TIP3 H259332 11.206 10.410 11.498 1.0384 -0.8800 0.0521 920TIP3 OH259333 5.642 7.535 9.000 -0.7633 -0.2293 0.2835 920TIP3 H159334 5.578 7.604 9.019 -0.7510 0.2068 -1.1480 920TIP3 H259335 5.665 7.548 8.908 0.8166 -0.8587 0.5540 921TIP3 OH259336 7.080 8.412 8.345 -0.9397 -0.7698 0.0040 921TIP3 H159337 7.000 8.464 8.338 -1.0655 -1.1851 -2.0370 921TIP3 H259338 7.146 8.474 8.377 -2.1041 -0.5196 2.1361 922TIP3 OH259339 5.851 10.145 12.110 -0.4522 -0.0942 0.5160 922TIP3 H159340 5.823 10.218 12.053 -1.2140 0.2612 1.3197 922TIP3 H259341 5.792 10.073 12.087 2.9295 -2.0622 -3.4069 923TIP3 OH259342 2.796 2.702 10.927 -0.2761 -0.5611 0.3850 923TIP3 H159343 2.741 2.781 10.931 0.5875 0.0884 -0.1263 923TIP3 H259344 2.735 2.630 10.940 -1.2185 0.1452 0.0262 924TIP3 OH259345 10.207 2.468 0.750 -0.1510 -0.2597 -0.1275 924TIP3 H159346 10.166 2.390 0.712 -1.5512 1.3879 -2.2493 924TIP3 H259347 10.300 2.446 0.753 -0.2480 -1.3445 -2.5779 925TIP3 OH259348 3.461 5.448 0.248 -0.5654 -0.3957 -0.4504 925TIP3 H159349 3.483 5.523 0.303 -0.8917 -1.6630 1.5107 925TIP3 H259350 3.367 5.436 0.258 -1.1143 0.7449 -3.2388 926TIP3 OH259351 3.293 6.978 8.987 -0.3995 -0.1491 0.0637 926TIP3 H159352 3.358 7.017 9.047 1.0639 -0.9267 -0.9387 926TIP3 H259353 3.268 6.896 9.029 0.4143 -0.5625 -0.2445 927TIP3 OH259354 0.739 6.746 2.307 -1.1215 -0.0561 -0.1791 927TIP3 H159355 0.810 6.792 2.263 -0.3601 0.3272 1.3692 927TIP3 H259356 0.710 6.680 2.244 1.0490 -0.6718 -0.6240 928TIP3 OH259357 10.904 2.358 9.772 -0.5253 -0.7422 0.6137 928TIP3 H159358 10.892 2.390 9.861 -0.1815 -0.7845 0.6750 928TIP3 H259359 10.986 2.399 9.743 -1.1792 0.1260 -0.0576 929TIP3 OH259360 3.024 10.532 12.514 -0.1101 0.7730 0.2000 929TIP3 H159361 2.993 10.548 12.603 1.8050 -1.3031 1.3626 929TIP3 H259362 3.111 10.573 12.511 0.6723 -0.7830 0.0164 930TIP3 OH259363 2.795 10.273 3.321 -0.1562 0.1312 -0.2814 930TIP3 H159364 2.827 10.289 3.409 0.8375 -4.0375 0.3464 930TIP3 H259365 2.869 10.294 3.264 -0.1218 0.9166 0.0396 931TIP3 OH259366 10.653 8.171 9.327 0.2469 -0.4711 -0.0576 931TIP3 H159367 10.571 8.122 9.325 0.5336 -0.9268 -0.7490 931TIP3 H259368 10.658 8.213 9.241 0.5438 -0.1251 0.1267 932TIP3 OH259369 10.409 4.431 1.127 -0.0547 -0.0140 -0.2261 932TIP3 H159370 10.452 4.513 1.149 0.1822 -0.2652 0.2795 932TIP3 H259371 10.471 4.386 1.070 -0.3504 0.3183 -0.8176 933TIP3 OH259372 4.026 1.280 4.064 -0.0656 0.2802 -0.3070 933TIP3 H159373 3.960 1.248 4.002 -0.4964 1.5785 -0.5469 933TIP3 H259374 4.051 1.202 4.115 -1.0006 -0.4414 -0.9194 934TIP3 OH259375 11.175 5.337 9.212 -0.8412 -0.2640 -0.5153 934TIP3 H159376 11.220 5.253 9.196 1.7729 0.9000 0.2743 934TIP3 H259377 11.170 5.344 9.307 0.5124 1.1800 -0.5048 935TIP3 OH259378 7.842 10.245 0.079 0.1366 0.4905 -0.0262 935TIP3 H159379 7.851 10.278 -0.010 0.7850 -0.7306 -0.4336 935TIP3 H259380 7.797 10.161 0.069 -1.9229 1.3902 1.0243 936TIP3 OH259381 4.968 0.157 2.368 -0.7986 -0.1372 0.1713 936TIP3 H159382 5.043 0.108 2.399 -0.3291 -0.9919 -2.1163 936TIP3 H259383 5.002 0.245 2.349 0.5285 -1.2703 -3.6490 937TIP3 OH259384 2.816 5.196 8.899 -0.2176 -0.2191 -0.2300 937TIP3 H159385 2.890 5.247 8.866 0.7804 -0.4985 1.4563 937TIP3 H259386 2.833 5.107 8.868 -0.9006 0.0725 -1.4850 938TIP3 OH259387 5.674 5.355 1.264 -0.0450 -0.9541 0.0925 938TIP3 H159388 5.705 5.347 1.355 -1.1144 -2.6105 0.3569 938TIP3 H259389 5.754 5.354 1.211 0.5558 -0.6835 0.9711 939TIP3 OH259390 0.914 1.028 10.048 0.1774 0.0003 0.2602 939TIP3 H159391 0.851 0.958 10.066 0.0636 -0.3091 -1.2047 939TIP3 H259392 0.896 1.053 9.957 0.4871 1.6677 0.6366 940TIP3 OH259393 4.319 8.315 10.055 0.2336 -0.6896 0.0531 940TIP3 H159394 4.254 8.262 10.008 -0.4984 0.3558 -0.1687 940TIP3 H259395 4.287 8.405 10.045 0.9353 -0.2929 1.1967 941TIP3 OH259396 0.282 5.611 3.095 0.6607 0.1563 -0.7897 941TIP3 H159397 0.225 5.638 3.167 -0.5673 -0.7922 -1.3548 941TIP3 H259398 0.368 5.601 3.135 -0.4582 -2.9766 1.2595 942TIP3 OH259399 3.766 8.432 10.084 0.2092 0.0278 0.2973 942TIP3 H159400 3.774 8.431 10.179 -1.5660 0.8972 0.5072 942TIP3 H259401 3.827 8.365 10.053 1.3555 0.2417 1.9843 943TIP3 OH259402 1.187 7.611 10.911 -0.9616 -0.0243 -0.0722 943TIP3 H159403 1.260 7.550 10.925 -1.5925 -0.4492 1.6205 943TIP3 H259404 1.177 7.615 10.816 1.6053 0.4665 -0.3971 944TIP3 OH259405 7.754 5.572 0.205 -0.0227 0.2146 -0.2076 944TIP3 H159406 7.827 5.633 0.200 -1.2789 1.7243 -0.6414 944TIP3 H259407 7.690 5.615 0.261 -0.7588 -0.8962 -0.1611 945TIP3 OH259408 9.397 1.609 10.581 -0.4024 -0.0978 0.0539 945TIP3 H159409 9.343 1.633 10.506 1.4239 2.1170 -0.7009 945TIP3 H259410 9.487 1.619 10.549 0.4306 -0.1277 2.2200 946TIP3 OH259411 9.878 1.533 13.146 0.5770 -0.1830 0.2020 946TIP3 H159412 9.861 1.449 13.190 -1.2609 1.0843 2.0662 946TIP3 H259413 9.797 1.552 13.099 2.0643 -0.8803 -2.9349 947TIP3 OH259414 3.518 11.214 9.343 0.4197 0.5173 -0.2598 947TIP3 H159415 3.521 11.308 9.363 1.6945 0.6810 -1.0905 947TIP3 H259416 3.551 11.172 9.423 1.2164 0.8788 -0.3910 948TIP3 OH259417 3.896 10.182 10.691 -0.1125 -0.3912 -0.0813 948TIP3 H159418 3.808 10.203 10.660 0.3338 -0.2851 -1.2991 948TIP3 H259419 3.954 10.212 10.622 0.8217 -1.5545 0.1668 949TIP3 OH259420 4.470 2.320 9.759 -0.0137 -1.0441 -0.0464 949TIP3 H159421 4.459 2.245 9.700 0.4991 -1.4740 0.4005 949TIP3 H259422 4.562 2.345 9.750 -0.5621 0.6737 -1.5347 950TIP3 OH259423 1.031 6.298 0.856 -0.5756 -0.0018 0.4105 950TIP3 H159424 1.012 6.210 0.822 -1.8386 -0.7564 2.8224 950TIP3 H259425 0.968 6.355 0.812 -1.3684 -0.7302 0.5664 951TIP3 OH259426 4.098 8.570 9.784 0.2285 0.4338 -0.0974 951TIP3 H159427 4.092 8.600 9.875 -1.3552 0.3393 -0.1366 951TIP3 H259428 4.074 8.477 9.787 1.1181 0.1797 -0.5015 952TIP3 OH259429 10.460 1.310 8.361 0.4291 0.5760 -0.7914 952TIP3 H159430 10.551 1.282 8.351 -0.0527 -2.0034 1.2441 952TIP3 H259431 10.460 1.401 8.329 3.4469 0.3284 -1.8404 953TIP3 OH259432 10.263 1.172 9.647 -0.3348 -0.1728 0.8896 953TIP3 H159433 10.272 1.167 9.742 -0.7317 0.5182 0.9726 953TIP3 H259434 10.188 1.230 9.633 0.5994 0.9241 0.1484 954TIP3 OH259435 9.666 6.156 10.586 0.3003 0.0999 -0.2104 954TIP3 H159436 9.685 6.174 10.678 -1.0524 -0.6560 0.2376 954TIP3 H259437 9.598 6.089 10.588 1.0132 -0.7128 -1.7814 955TIP3 OH259438 10.273 8.341 11.620 0.3770 0.2132 -0.1096 955TIP3 H159439 10.296 8.343 11.713 -0.2623 0.8806 0.0446 955TIP3 H259440 10.291 8.251 11.593 2.8217 0.5860 0.0566 956TIP3 OH259441 0.213 1.750 12.293 -0.1720 0.1297 0.2168 956TIP3 H159442 0.214 1.684 12.362 -1.0866 2.0365 2.1843 956TIP3 H259443 0.285 1.809 12.314 1.1582 -0.5814 -1.9749 957TIP3 OH259444 5.461 2.509 10.672 0.2992 0.5018 0.4557 957TIP3 H159445 5.515 2.454 10.729 -0.2020 0.3295 0.7764 957TIP3 H259446 5.521 2.575 10.637 1.2777 -1.1316 -1.1415 958TIP3 OH259447 4.367 0.914 3.342 0.1692 0.3244 -0.1525 958TIP3 H159448 4.413 0.978 3.288 1.7184 -0.5710 0.0468 958TIP3 H259449 4.343 0.844 3.282 -0.1120 0.3545 -0.0777 959TIP3 OH259450 3.607 2.619 10.895 0.2714 0.1411 0.2041 959TIP3 H159451 3.613 2.643 10.803 -0.1356 -0.0564 0.1241 959TIP3 H259452 3.638 2.529 10.898 1.8196 0.6567 0.5098 960TIP3 OH259453 8.797 9.468 2.426 0.2808 -0.0718 -0.3587 960TIP3 H159454 8.727 9.448 2.364 -0.2072 0.1038 0.1374 960TIP3 H259455 8.812 9.562 2.415 0.1038 -0.0154 -0.1150 961TIP3 OH259456 2.819 3.681 12.255 0.4289 0.5437 -0.1655 961TIP3 H159457 2.790 3.645 12.171 -1.5182 0.6451 0.4221 961TIP3 H259458 2.738 3.700 12.302 1.4756 1.5404 1.3029 962TIP3 OH259459 4.193 10.534 9.563 -0.1787 0.4673 -0.0259 962TIP3 H159460 4.275 10.498 9.598 0.0192 1.2464 0.3462 962TIP3 H259461 4.125 10.479 9.601 0.2312 -1.3068 -1.7439 963TIP3 OH259462 0.396 9.971 9.620 -0.6484 0.0586 0.5946 963TIP3 H159463 0.423 9.971 9.712 -2.0233 -0.8213 1.0399 963TIP3 H259464 0.394 10.063 9.596 0.4446 0.2608 1.2229 964TIP3 OH259465 7.084 10.840 9.087 0.4918 -0.6430 -0.4747 964TIP3 H159466 7.162 10.790 9.111 -0.8297 -1.5994 2.2465 964TIP3 H259467 7.093 10.923 9.134 0.5622 -0.0960 -1.4135 965TIP3 OH259468 4.846 2.230 11.508 0.1200 -0.1403 0.1972 965TIP3 H159469 4.847 2.138 11.533 2.1170 -0.7045 -1.6480 965TIP3 H259470 4.832 2.229 11.413 -0.1648 1.4871 0.1850 966TIP3 OH259471 5.240 7.171 11.828 0.3706 -0.1075 0.5402 966TIP3 H159472 5.223 7.080 11.802 1.6711 -0.6883 1.6140 966TIP3 H259473 5.156 7.202 11.861 0.0670 -1.1546 0.8018 967TIP3 OH259474 4.019 10.424 9.142 0.0324 0.1519 0.4664 967TIP3 H159475 4.110 10.449 9.124 -0.1248 0.4385 0.0639 967TIP3 H259476 3.990 10.379 9.063 -0.3198 0.4692 0.4108 968TIP3 OH259477 5.498 1.758 11.788 -0.3821 -0.0620 0.1391 968TIP3 H159478 5.466 1.839 11.748 -0.7492 -1.3278 -2.2973 968TIP3 H259479 5.594 1.769 11.789 -0.2768 -0.3413 -2.0622 969TIP3 OH259480 10.368 4.653 10.458 0.0693 -0.0370 0.2579 969TIP3 H159481 10.351 4.595 10.384 -1.0378 2.1813 -1.3515 969TIP3 H259482 10.336 4.605 10.534 2.9505 -3.1897 -0.2883 970TIP3 OH259483 5.439 8.489 12.841 0.0620 -0.0754 0.2221 970TIP3 H159484 5.441 8.428 12.914 -3.2287 0.5835 1.0215 970TIP3 H259485 5.476 8.570 12.877 0.9949 -0.5285 0.2946 971TIP3 OH259486 6.087 2.635 0.460 -0.4042 0.0647 0.5129 971TIP3 H159487 6.178 2.666 0.457 -0.7211 1.0969 0.9269 971TIP3 H259488 6.081 2.571 0.389 0.8536 -0.6250 1.0016 972TIP3 OH259489 8.431 10.075 9.071 0.1664 -0.0556 -0.8518 972TIP3 H159490 8.356 10.092 9.014 0.1495 -0.1186 -0.8485 972TIP3 H259491 8.392 10.040 9.151 0.2093 -0.1951 -0.8937 973TIP3 OH259492 2.406 3.076 11.526 -0.0272 0.0241 0.2466 973TIP3 H159493 2.354 3.000 11.553 -0.8489 0.3865 -0.2812 973TIP3 H259494 2.495 3.056 11.556 -0.2966 -0.9989 0.3996 974TIP3 OH259495 9.599 7.927 10.005 -0.4014 -0.4920 0.2164 974TIP3 H159496 9.617 8.015 10.038 0.1318 -0.3862 -0.3300 974TIP3 H259497 9.677 7.877 10.026 -0.6230 -0.7819 0.3468 975TIP3 OH259498 1.824 10.898 12.367 0.6790 -0.4163 -0.3268 975TIP3 H159499 1.822 10.966 12.435 -1.5180 0.5086 -1.2412 975TIP3 H259500 1.917 10.890 12.344 1.0943 1.6346 0.4343 976TIP3 OH259501 4.567 5.681 11.840 -0.4963 0.0840 -0.4345 976TIP3 H159502 4.551 5.711 11.751 -0.8815 0.9669 -0.0875 976TIP3 H259503 4.642 5.622 11.833 -1.8918 -1.6541 -1.6578 977TIP3 OH259504 1.752 2.795 2.355 -0.5957 0.1817 -0.2413 977TIP3 H159505 1.718 2.876 2.318 -1.4495 0.2892 0.7606 977TIP3 H259506 1.732 2.729 2.288 -1.5781 0.4743 -0.2469 978TIP3 OH259507 2.520 1.380 11.868 0.1037 0.0216 -0.0339 978TIP3 H159508 2.440 1.333 11.890 0.3604 -1.0711 -1.3632 978TIP3 H259509 2.509 1.407 11.777 0.0264 2.4849 0.6064 979TIP3 OH259510 7.680 0.255 2.961 0.1367 0.3689 -0.4565 979TIP3 H159511 7.771 0.273 2.986 -0.5126 1.6273 1.1430 979TIP3 H259512 7.680 0.261 2.865 1.2941 2.7517 -0.3788 980TIP3 OH259513 5.122 3.324 12.109 -0.3715 0.5072 -0.2372 980TIP3 H159514 5.073 3.353 12.032 -1.5841 -0.5424 0.1057 980TIP3 H259515 5.214 3.336 12.085 -0.6723 -0.6490 -2.2365 981TIP3 OH259516 8.761 11.133 12.808 -0.1022 0.3816 0.0712 981TIP3 H159517 8.691 11.073 12.782 -0.3589 0.3884 0.7209 981TIP3 H259518 8.842 11.088 12.783 -0.3423 0.5767 -1.1119 982TIP3 OH259519 2.104 3.454 10.253 -0.4098 -0.2957 0.5850 982TIP3 H159520 2.135 3.545 10.252 -1.7648 0.1876 0.0582 982TIP3 H259521 2.091 3.434 10.346 1.1848 -0.4352 0.8006 983TIP3 OH259522 2.574 9.815 13.467 0.5171 -0.2665 0.3692 983TIP3 H159523 2.612 9.728 13.453 -2.4051 -1.1846 -3.4131 983TIP3 H259524 2.514 9.803 13.541 -0.2106 -1.6624 -0.4091 984TIP3 OH259525 4.302 0.207 10.986 0.0476 0.1368 -0.3096 984TIP3 H159526 4.357 0.158 10.924 1.2337 1.2764 -0.2169 984TIP3 H259527 4.341 0.295 10.987 0.4649 0.0010 2.5126 985TIP3 OH259528 10.821 8.113 11.410 -0.1093 -0.1328 0.1391 985TIP3 H159529 10.864 8.091 11.328 1.3591 0.2760 0.7624 985TIP3 H259530 10.843 8.205 11.425 -0.0237 -0.3032 1.1702 986TIP3 OH259531 4.014 2.645 10.662 -0.1361 0.2807 0.2103 986TIP3 H159532 4.013 2.551 10.646 0.4119 0.0111 1.5766 986TIP3 H259533 3.940 2.679 10.612 0.7919 -0.5763 -1.8690 987TIP3 OH259534 8.927 7.438 13.074 0.3758 -0.1907 0.0608 987TIP3 H159535 8.939 7.529 13.047 0.3699 -0.3263 -0.4167 987TIP3 H259536 8.834 7.420 13.058 0.4099 -0.3225 0.0089 988TIP3 OH259537 7.156 10.429 3.889 0.2386 -0.4289 -0.0835 988TIP3 H159538 7.179 10.362 3.955 -0.6090 -0.2547 0.4020 988TIP3 H259539 7.120 10.379 3.816 1.3498 -0.6375 -0.5067 989TIP3 OH259540 2.387 2.920 12.613 -0.2810 -0.1296 -0.0157 989TIP3 H159541 2.426 2.999 12.651 -0.4207 -1.1033 2.3819 989TIP3 H259542 2.306 2.950 12.571 -0.2697 1.0298 0.7535 990TIP3 OH259543 8.324 3.167 12.703 0.4078 0.0247 -0.5689 990TIP3 H159544 8.242 3.122 12.681 0.4044 0.7248 -2.0514 990TIP3 H259545 8.322 3.174 12.799 -0.4480 -1.4788 -0.4469 991TIP3 OH259546 7.776 2.997 0.095 0.0699 0.2537 -0.0769 991TIP3 H159547 7.810 2.908 0.090 -0.5497 0.0461 -0.7590 991TIP3 H259548 7.808 3.040 0.016 -0.0401 0.4905 0.0054 992TIP3 OH259549 5.819 1.285 10.564 0.5970 -0.3688 0.0620 992TIP3 H159550 5.798 1.278 10.657 2.6070 0.2192 0.6092 992TIP3 H259551 5.896 1.343 10.561 1.5416 -1.6191 -1.8128 993TIP3 OH259552 3.948 3.127 11.679 0.2940 0.0334 0.5941 993TIP3 H159553 3.922 3.143 11.770 -0.1844 3.9420 -0.0466 993TIP3 H259554 4.040 3.098 11.685 0.9444 2.1828 2.3040 994TIP3 OH259555 3.084 3.593 9.174 -0.1566 0.3624 0.4108 994TIP3 H159556 3.037 3.527 9.225 -0.1808 -0.1084 -0.2167 994TIP3 H259557 3.017 3.656 9.149 -0.3857 -0.0927 -0.1346 995TIP3 OH259558 5.331 11.228 10.443 0.0642 -0.2390 -0.4246 995TIP3 H159559 5.294 11.239 10.530 0.5493 -0.9272 -0.1191 995TIP3 H259560 5.354 11.135 10.438 0.3622 -0.1382 -1.1554 996TIP3 OH259561 6.974 8.714 1.260 -0.5679 0.4062 -0.3215 996TIP3 H159562 6.974 8.799 1.304 -1.3355 1.1710 -1.7319 996TIP3 H259563 6.887 8.706 1.221 0.1468 -0.1040 -1.9085 997TIP3 OH259564 3.121 1.940 0.512 0.3125 -0.3840 -0.1847 997TIP3 H159565 3.101 2.021 0.466 1.2637 1.9640 3.2234 997TIP3 H259566 3.193 1.901 0.462 1.8830 2.4624 -0.3153 998TIP3 OH259567 4.671 5.966 11.861 -0.0610 -0.2961 0.5277 998TIP3 H159568 4.650 5.873 11.874 0.6719 -0.1493 3.4815 998TIP3 H259569 4.595 6.013 11.894 0.3616 0.1401 0.9061 999TIP3 OH259570 2.962 9.951 9.895 -0.3475 -0.6475 -0.2723 999TIP3 H159571 2.978 9.858 9.913 0.8645 -0.4323 -0.1347 999TIP3 H259572 2.988 9.995 9.976 -4.0051 -0.3812 0.9516 1000TIP3 OH259573 2.519 7.202 3.503 -0.0412 -0.1054 0.1507 1000TIP3 H159574 2.497 7.278 3.557 -0.8548 -0.1294 -0.1415 1000TIP3 H259575 2.437 7.153 3.496 0.8507 -1.9625 1.7950 1001TIP3 OH259576 1.353 3.314 0.385 -0.6357 0.0740 -0.4935 1001TIP3 H159577 1.268 3.309 0.342 -0.2263 -0.0900 -1.3213 1001TIP3 H259578 1.409 3.358 0.321 -0.0792 0.0863 -0.0011 1002TIP3 OH259579 7.388 10.500 11.638 0.7618 0.0458 -0.3426 1002TIP3 H159580 7.312 10.476 11.691 1.8405 -0.2169 1.1257 1002TIP3 H259581 7.351 10.547 11.563 -0.7266 1.7011 1.3404 1003TIP3 OH259582 6.638 9.435 12.338 0.3112 0.0905 0.2510 1003TIP3 H159583 6.731 9.435 12.362 0.5765 0.4964 -0.7387 1003TIP3 H259584 6.630 9.503 12.272 -1.1114 1.5195 1.7937 1004TIP3 OH259585 1.731 10.516 5.058 -0.1761 0.1346 0.2036 1004TIP3 H159586 1.796 10.530 5.127 0.8592 0.6777 -0.8566 1004TIP3 H259587 1.756 10.432 5.018 0.3055 0.6654 -0.6423 1005TIP3 OH259588 3.850 1.667 10.141 0.1900 0.3984 0.1491 1005TIP3 H159589 3.935 1.696 10.108 -0.0091 0.9588 0.1077 1005TIP3 H259590 3.806 1.748 10.167 -0.1781 0.0783 0.5354 1006TIP3 OH259591 3.965 11.403 0.027 0.0149 0.2543 0.3211 1006TIP3 H159592 4.043 11.351 0.044 0.3613 0.9608 0.9565 1006TIP3 H259593 3.998 11.488 -0.001 -0.5429 0.0062 -1.2018 1007TIP3 OH259594 0.130 8.965 2.300 -0.2326 -0.2617 0.1850 1007TIP3 H159595 0.201 8.900 2.299 0.6084 0.6175 0.4648 1007TIP3 H259596 0.110 8.979 2.208 1.4297 0.9926 -0.0406 1008TIP3 OH259597 11.541 9.508 9.909 0.1851 0.0584 0.0070 1008TIP3 H159598 11.472 9.442 9.906 -0.8476 1.0756 0.5643 1008TIP3 H259599 11.618 9.460 9.938 -0.3942 -1.0138 -0.1654 1009TIP3 OH259600 5.303 8.719 11.612 -0.0533 0.4361 -0.2037 1009TIP3 H159601 5.297 8.637 11.659 -1.2645 -0.3572 -1.6401 1009TIP3 H259602 5.382 8.762 11.647 0.9546 -1.5933 0.1439 1010TIP3 OH259603 11.391 0.500 8.771 -0.6020 0.5835 0.2746 1010TIP3 H159604 11.470 0.540 8.735 -0.5625 0.6762 0.4647 1010TIP3 H259605 11.344 0.466 8.694 -0.5645 0.8648 0.1265 1011TIP3 OH259606 6.424 10.232 9.504 -0.2130 -0.0189 0.3753 1011TIP3 H159607 6.425 10.137 9.506 1.7440 -0.0290 0.7502 1011TIP3 H259608 6.391 10.255 9.417 -2.4431 -0.9730 0.9066 1012TIP3 OH259609 1.353 9.071 4.887 -0.2205 0.3893 -0.0218 1012TIP3 H159610 1.342 8.983 4.923 -1.8331 0.1739 -0.9517 1012TIP3 H259611 1.448 9.080 4.877 -0.0112 -1.2310 0.1083 1013TIP3 OH259612 4.495 1.325 8.544 -0.0965 0.1178 -0.1743 1013TIP3 H159613 4.403 1.333 8.520 -0.0239 -0.6976 -0.7731 1013TIP3 H259614 4.538 1.398 8.501 -0.5716 0.9758 0.7620 1014TIP3 OH259615 6.741 4.490 1.607 -0.3396 0.2654 -0.0661 1014TIP3 H159616 6.825 4.466 1.646 -0.6451 -0.0797 0.3825 1014TIP3 H259617 6.737 4.585 1.616 0.5670 0.4338 -1.2355 1015TIP3 OH259618 2.529 7.427 9.697 -0.1631 0.1992 -0.0412 1015TIP3 H159619 2.514 7.406 9.789 0.4434 0.7679 0.1990 1015TIP3 H259620 2.450 7.396 9.652 -1.0636 1.1155 0.8528 1016TIP3 OH259621 6.300 10.260 11.722 -0.1321 0.3221 0.5118 1016TIP3 H159622 6.390 10.293 11.729 0.9850 -1.9376 -1.8862 1016TIP3 H259623 6.262 10.311 11.651 -0.8895 1.3790 1.6213 1017TIP3 OH259624 5.561 6.490 8.896 -0.1999 0.0635 0.2955 1017TIP3 H159625 5.514 6.487 8.813 -0.1947 -2.6547 0.3247 1017TIP3 H259626 5.516 6.558 8.946 -2.6546 -0.8431 -0.5276 1018TIP3 OH259627 4.040 5.584 9.818 -0.0649 -0.4454 -0.7746 1018TIP3 H159628 3.959 5.534 9.805 -0.1770 -0.4886 0.0509 1018TIP3 H259629 4.069 5.606 9.730 -2.4281 1.9214 -1.0739 1019TIP3 OH259630 9.703 5.389 9.267 0.2267 0.0445 0.4239 1019TIP3 H159631 9.684 5.344 9.349 0.2884 -0.3502 0.2192 1019TIP3 H259632 9.776 5.341 9.228 -1.7336 -1.6682 -1.3452 1020TIP3 OH259633 1.513 3.596 10.024 -0.2525 -0.0003 -0.4705 1020TIP3 H159634 1.487 3.620 10.113 -1.6541 -0.5773 -0.7019 1020TIP3 H259635 1.560 3.673 9.991 0.0059 0.3407 0.6457 1021TIP3 OH259636 10.679 9.835 1.353 0.2322 0.3949 0.1963 1021TIP3 H159637 10.588 9.865 1.355 -0.5468 -1.7049 -0.2013 1021TIP3 H259638 10.718 9.881 1.279 -1.1999 -0.3320 -1.0654 1022TIP3 OH259639 4.171 4.970 1.305 -0.1928 -0.0481 -0.3400 1022TIP3 H159640 4.183 4.957 1.399 -0.4547 0.1148 -0.2812 1022TIP3 H259641 4.257 4.997 1.272 0.0209 -0.5900 -0.2341 1023TIP3 OH259642 5.965 2.864 9.476 0.0504 -0.5735 -0.5814 1023TIP3 H159643 5.897 2.796 9.477 -0.8288 0.2709 -1.2816 1023TIP3 H259644 5.948 2.915 9.555 -0.5785 0.0383 -1.0917 1024TIP3 OH259645 0.713 11.243 11.862 0.5578 0.2743 -0.1883 1024TIP3 H159646 0.806 11.233 11.841 0.8979 -1.1744 1.7568 1024TIP3 H259647 0.706 11.215 11.953 -1.7460 0.7388 -0.1670 1025TIP3 OH259648 8.228 0.085 10.511 -0.6976 0.6160 -0.1092 1025TIP3 H159649 8.239 0.154 10.445 -1.0041 0.5600 -0.2184 1025TIP3 H259650 8.245 0.004 10.464 -1.3669 0.5452 -0.2278 1026TIP3 OH259651 7.018 4.408 10.993 -0.0438 0.2511 -0.0849 1026TIP3 H159652 6.996 4.500 10.983 0.0403 0.3453 0.5435 1026TIP3 H259653 7.081 4.406 11.066 3.6176 0.2450 -2.9327 1027TIP3 OH259654 1.611 9.893 11.488 -0.0218 0.0467 -0.1434 1027TIP3 H159655 1.576 9.919 11.574 -0.9614 0.1667 -0.5455 1027TIP3 H259656 1.699 9.861 11.507 0.0559 0.7456 0.7709 1028TIP3 OH259657 10.571 1.738 9.370 -0.4575 -0.0407 0.3967 1028TIP3 H159658 10.603 1.655 9.406 -0.5262 0.7296 2.3858 1028TIP3 H259659 10.600 1.804 9.433 -1.0927 1.3543 -0.7185 1029TIP3 OH259660 10.171 11.337 9.215 -0.2713 -0.2305 0.2245 1029TIP3 H159661 10.164 11.422 9.258 -0.1526 0.0074 -0.2248 1029TIP3 H259662 10.101 11.285 9.254 0.7603 -0.5042 1.8086 1030TIP3 OH259663 1.253 11.111 10.846 -0.0767 -0.0327 0.6539 1030TIP3 H159664 1.239 11.057 10.924 -0.8248 0.3424 0.7924 1030TIP3 H259665 1.348 11.115 10.836 0.0144 -2.7087 -0.3150 1031TIP3 OH259666 4.609 6.714 0.811 -0.0269 -0.6522 -0.1447 1031TIP3 H159667 4.664 6.693 0.735 -0.3319 -1.4598 -0.1501 1031TIP3 H259668 4.670 6.725 0.883 0.1485 -1.7322 -0.1106 1032TIP3 OH259669 3.608 1.206 4.082 -0.1843 0.3956 -0.4385 1032TIP3 H159670 3.683 1.151 4.062 0.2281 0.3314 1.1743 1032TIP3 H259671 3.532 1.148 4.074 0.1680 -0.1885 0.3572 1033TIP3 OH259672 4.765 3.885 9.181 0.2187 0.2347 0.2381 1033TIP3 H159673 4.755 3.843 9.266 -0.5968 0.1341 0.0984 1033TIP3 H259674 4.747 3.978 9.197 1.4078 0.4519 0.4263 1034TIP3 OH259675 7.719 0.558 11.242 -0.5307 0.2139 -0.3089 1034TIP3 H159676 7.774 0.633 11.264 -0.1641 0.1735 -1.0731 1034TIP3 H259677 7.739 0.539 11.151 0.8259 -2.0158 0.3612 1035TIP3 OH259678 5.151 8.641 10.018 -0.3071 0.1753 -0.2445 1035TIP3 H159679 5.230 8.656 9.966 0.3033 0.6070 0.7749 1035TIP3 H259680 5.081 8.681 9.967 0.4167 1.3847 -0.3339 1036TIP3 OH259681 0.066 10.587 12.289 0.3101 -0.1272 -0.1770 1036TIP3 H159682 -0.019 10.544 12.301 0.2818 0.2687 1.1955 1036TIP3 H259683 0.123 10.519 12.253 0.2191 -1.3095 1.7727 1037TIP3 OH259684 5.145 2.063 12.725 -0.1215 -1.0119 -0.7413 1037TIP3 H159685 5.193 2.093 12.802 -0.4895 -1.3371 -0.3791 1037TIP3 H259686 5.203 2.082 12.652 0.3283 -0.9001 -0.3633 1038TIP3 OH259687 3.887 0.017 9.001 0.3198 0.0913 -0.5062 1038TIP3 H159688 3.919 0.095 8.956 -0.6392 -0.1770 -1.6946 1038TIP3 H259689 3.905 -0.055 8.941 -1.4524 -0.2041 -0.7518 1039TIP3 OH259690 3.929 7.171 9.693 -0.3855 0.2535 -0.1045 1039TIP3 H159691 3.962 7.127 9.771 -0.5715 -0.1993 -0.2779 1039TIP3 H259692 3.991 7.242 9.677 -0.2019 0.1846 0.3026 1040TIP3 OH259693 6.383 5.229 10.369 0.2613 0.2328 -0.2529 1040TIP3 H159694 6.323 5.304 10.371 1.5516 1.3000 1.8151 1040TIP3 H259695 6.353 5.172 10.439 1.3185 0.5419 0.4784 1041TIP3 OH259696 2.604 0.704 3.900 0.9013 -0.3663 0.3097 1041TIP3 H159697 2.618 0.618 3.940 0.8394 -0.1391 0.8302 1041TIP3 H259698 2.512 0.724 3.918 0.4318 -0.9494 -1.3129 1042TIP3 OH259699 5.013 0.705 9.693 0.1229 -0.2571 0.0891 1042TIP3 H159700 5.049 0.632 9.643 -0.7364 0.4400 -1.6184 1042TIP3 H259701 4.922 0.712 9.664 0.4688 2.1464 -0.6224 1043TIP3 OH259702 4.253 1.679 9.792 0.4563 0.2301 -0.5834 1043TIP3 H159703 4.261 1.770 9.765 2.4082 -0.2825 -1.8964 1043TIP3 H259704 4.326 1.665 9.852 -0.5280 -0.1820 0.5563 1044TIP3 OH259705 -0.008 11.639 13.507 0.4477 -0.4931 0.4823 1044TIP3 H159706 -0.019 11.552 13.470 -1.6454 -0.0392 -0.0863 1044TIP3 H259707 0.055 11.682 13.448 1.3621 -1.5270 0.6720 1045TIP3 OH259708 4.500 7.717 1.764 -0.1013 -0.2644 0.1628 1045TIP3 H159709 4.419 7.741 1.721 0.8591 1.6347 -0.7207 1045TIP3 H259710 4.544 7.800 1.780 2.7772 -1.2993 -1.6112 1046TIP3 OH259711 2.697 9.238 11.565 0.3439 -0.3172 -0.6850 1046TIP3 H159712 2.608 9.233 11.600 0.7463 -1.8488 0.2363 1046TIP3 H259713 2.703 9.325 11.526 -1.6306 -0.2705 -0.9962 1047TIP3 OH259714 11.553 0.476 9.011 -0.0595 0.1595 -0.2827 1047TIP3 H159715 11.615 0.548 9.013 -0.4969 0.7216 -3.1543 1047TIP3 H259716 11.504 0.488 8.930 -1.6489 -2.1460 0.2229 1048TIP3 OH259717 7.615 4.354 8.806 -0.3703 -0.2473 -0.5317 1048TIP3 H159718 7.607 4.285 8.739 0.6487 -1.8631 0.9227 1048TIP3 H259719 7.652 4.429 8.759 -0.5899 -0.9909 -1.9609 1049TIP3 OH259720 1.712 0.551 10.736 -0.7012 0.3890 -0.0299 1049TIP3 H159721 1.647 0.602 10.783 0.6168 1.5084 0.6439 1049TIP3 H259722 1.739 0.606 10.662 -1.5469 -0.6733 -1.1868 1050TIP3 OH259723 1.718 3.262 4.139 0.3714 -0.1875 -0.2980 1050TIP3 H159724 1.646 3.326 4.139 1.5697 1.2126 -0.1857 1050TIP3 H259725 1.727 3.237 4.231 -0.5684 -1.1122 -0.4332 1051TIP3 OH259726 9.488 4.710 10.898 -0.2840 -0.0067 -0.9106 1051TIP3 H159727 9.472 4.791 10.946 0.4744 -1.4692 2.0054 1051TIP3 H259728 9.437 4.720 10.817 -1.7083 2.5678 0.1817 1052TIP3 OH259729 2.095 9.802 11.010 0.1980 -0.1537 0.1180 1052TIP3 H159730 2.025 9.854 11.048 -0.0925 0.0275 -0.6583 1052TIP3 H259731 2.139 9.762 11.086 1.0333 1.9538 0.8322 1053TIP3 OH259732 10.592 10.934 10.741 -0.2116 -0.0839 0.1189 1053TIP3 H159733 10.578 11.023 10.710 -0.5130 -0.4994 -0.9582 1053TIP3 H259734 10.552 10.878 10.675 0.7708 -1.0616 0.3177 1054TIP3 OH259735 8.994 8.769 13.084 -0.2574 0.2199 0.3012 1054TIP3 H159736 8.933 8.834 13.046 0.1064 1.9508 2.4869 1054TIP3 H259737 9.020 8.715 13.009 -0.0508 3.0220 -1.8466 1055TIP3 OH259738 4.170 1.735 12.368 -0.6643 0.8449 -0.2291 1055TIP3 H159739 4.111 1.711 12.439 0.1499 1.2104 0.5934 1055TIP3 H259740 4.255 1.746 12.411 -0.0717 0.6513 -1.3341 1056TIP3 OH259741 5.719 8.265 0.399 0.1458 -0.8451 0.3892 1056TIP3 H159742 5.753 8.195 0.343 1.1296 -0.6224 0.6869 1056TIP3 H259743 5.680 8.328 0.338 0.5320 -0.9691 0.0102 1057TIP3 OH259744 10.521 2.272 9.726 -0.2139 -0.9124 0.9190 1057TIP3 H159745 10.524 2.343 9.790 -2.1398 1.3311 -1.2985 1057TIP3 H259746 10.456 2.211 9.762 0.1531 -0.7070 1.9892 1058TIP3 OH259747 8.620 2.555 10.386 -0.2011 -0.0250 0.2132 1058TIP3 H159748 8.665 2.473 10.401 1.8382 1.1336 0.7734 1058TIP3 H259749 8.535 2.530 10.350 -1.5329 -2.6076 4.4156 1059TIP3 OH259750 4.955 0.616 10.276 -0.2107 -0.0671 0.4102 1059TIP3 H159751 4.904 0.696 10.286 -1.1127 -0.4151 -1.1038 1059TIP3 H259752 4.902 0.548 10.319 -1.2241 -0.4787 -1.3941 1060TIP3 OH259753 7.070 0.857 9.008 -0.9260 -0.1103 0.1317 1060TIP3 H159754 7.010 0.846 9.082 -0.1358 -0.7992 0.6833 1060TIP3 H259755 7.115 0.940 9.026 -0.2390 -0.6110 0.8051 1061TIP3 OH259756 9.794 1.232 13.244 0.2918 0.2974 -0.1424 1061TIP3 H159757 9.834 1.176 13.310 1.6734 1.6714 0.2403 1061TIP3 H259758 9.709 1.257 13.281 -0.3528 -1.4762 -0.3265 1062TIP3 OH259759 0.947 0.840 10.329 -0.4441 -0.0294 -0.4875 1062TIP3 H159760 0.869 0.890 10.356 -0.4897 -0.6717 0.6215 1062TIP3 H259761 0.915 0.751 10.317 0.0827 -0.2597 -0.2071 1063TIP3 OH259762 4.313 2.538 0.558 0.1671 0.1905 0.4016 1063TIP3 H159763 4.330 2.498 0.473 0.9958 0.3922 0.4724 1063TIP3 H259764 4.325 2.467 0.621 0.0429 0.1644 0.3974 1064TIP3 OH259765 10.233 3.929 12.666 0.6082 -0.2397 -0.2271 1064TIP3 H159766 10.145 3.968 12.657 1.5143 1.8413 -0.7340 1064TIP3 H259767 10.220 3.853 12.722 -1.0291 2.0048 2.7582 1065TIP3 OH259768 7.393 11.002 0.193 -0.1827 -0.2598 0.2973 1065TIP3 H159769 7.487 10.983 0.186 0.0635 0.8339 0.4438 1065TIP3 H259770 7.365 11.015 0.103 -0.0318 0.1412 0.3075 1066TIP3 OH259771 5.945 4.708 9.167 0.1544 0.1150 0.4898 1066TIP3 H159772 5.923 4.765 9.241 1.1387 -2.3501 2.8580 1066TIP3 H259773 5.865 4.658 9.151 0.7484 -1.4176 1.9814 1067TIP3 OH259774 0.028 0.320 0.136 0.2051 0.3020 0.1564 1067TIP3 H159775 0.047 0.336 0.044 0.6408 0.1541 0.2188 1067TIP3 H259776 -0.062 0.288 0.137 0.2948 0.0353 -0.2452 1068TIP3 OH259777 4.139 2.281 9.416 0.1332 0.4367 -0.4915 1068TIP3 H159778 4.058 2.331 9.416 1.2272 2.2673 -0.4374 1068TIP3 H259779 4.110 2.189 9.414 -1.9752 0.9033 2.3114 1069TIP3 OH259780 3.869 5.309 0.781 0.3643 -0.9165 0.5994 1069TIP3 H159781 3.910 5.329 0.865 -0.9222 -1.1113 1.3027 1069TIP3 H259782 3.775 5.309 0.800 -0.0248 0.2506 -1.1096 1070TIP3 OH259783 2.409 4.796 11.833 -0.0190 0.6616 -0.9906 1070TIP3 H159784 2.380 4.839 11.913 -0.4252 0.3731 -0.9804 1070TIP3 H259785 2.360 4.840 11.763 -2.2636 -1.3082 -0.7919 1071TIP3 OH259786 1.155 3.819 10.503 0.9090 -0.1358 -0.0231 1071TIP3 H159787 1.114 3.781 10.581 2.5267 -1.5061 0.2083 1071TIP3 H259788 1.125 3.763 10.431 -0.4799 1.0508 -0.4370 1072TIP3 OH259789 1.521 1.357 11.339 0.3996 0.1742 -0.2645 1072TIP3 H159790 1.465 1.423 11.298 -2.9369 -1.7254 0.9054 1072TIP3 H259791 1.563 1.403 11.411 -0.1191 1.5340 -0.7952 1073TIP3 OH259792 2.893 10.797 9.131 -0.2487 -0.3478 -0.4212 1073TIP3 H159793 2.852 10.777 9.047 0.4872 -1.2522 -0.5759 1073TIP3 H259794 2.879 10.891 9.143 -3.3973 -0.7516 0.0807 1074TIP3 OH259795 4.347 9.801 11.011 0.3395 -0.3173 -0.2033 1074TIP3 H159796 4.357 9.772 11.101 -0.0345 -0.7038 -0.2821 1074TIP3 H259797 4.302 9.728 10.967 0.6437 -0.1956 -0.7322 1075TIP3 OH259798 2.212 7.199 12.571 0.2924 0.1542 0.0814 1075TIP3 H159799 2.217 7.187 12.477 0.8687 0.5252 0.0561 1075TIP3 H259800 2.151 7.272 12.583 0.9151 0.7145 -0.0671 1076TIP3 OH259801 4.452 0.026 12.794 0.0186 -0.1092 0.3409 1076TIP3 H159802 4.453 0.079 12.714 -0.5698 0.8039 0.9134 1076TIP3 H259803 4.377 0.059 12.843 0.5901 -0.3958 1.4368 1077TIP3 OH259804 11.354 2.778 0.636 -0.5870 -0.0942 0.1314 1077TIP3 H159805 11.375 2.704 0.694 -0.5328 0.0839 0.3413 1077TIP3 H259806 11.259 2.776 0.628 -0.5375 -0.5853 -0.3973 1078TIP3 OH259807 10.060 2.595 13.497 0.0046 0.0550 0.5762 1078TIP3 H159808 9.996 2.639 13.442 1.2025 1.2070 0.0512 1078TIP3 H259809 10.013 2.519 13.533 -1.2840 0.2089 -0.7014 1079TIP3 OH259810 5.652 8.871 9.176 0.5995 -0.0503 -0.1006 1079TIP3 H159811 5.647 8.903 9.086 1.0419 -1.7122 -0.7518 1079TIP3 H259812 5.585 8.920 9.223 1.0210 1.5471 -1.0959 1080TIP3 OH259813 5.446 1.342 2.361 -0.0945 0.3941 -0.3896 1080TIP3 H159814 5.452 1.318 2.269 1.0788 -0.8576 -0.0061 1080TIP3 H259815 5.356 1.375 2.371 -1.1885 -2.0469 -1.3883 1081TIP3 OH259816 8.791 9.427 12.138 0.1874 0.3551 -0.4447 1081TIP3 H159817 8.872 9.397 12.097 0.0492 1.1202 -1.3098 1081TIP3 H259818 8.779 9.369 12.213 0.5171 -1.0056 -1.4076 1082TIP3 OH259819 8.178 9.922 12.137 0.1879 0.2565 0.2188 1082TIP3 H159820 8.198 10.012 12.112 0.7609 -0.1974 -0.9724 1082TIP3 H259821 8.095 9.903 12.093 0.6436 -0.1723 -0.4714 1083TIP3 OH259822 8.589 2.334 10.876 -0.4569 -0.1302 -0.4088 1083TIP3 H159823 8.654 2.351 10.808 -1.0135 0.5849 -0.7754 1083TIP3 H259824 8.577 2.418 10.919 -1.6419 -0.0746 -0.8040 1084TIP3 OH259825 6.984 7.238 12.813 0.1021 0.4322 0.0143 1084TIP3 H159826 6.926 7.163 12.823 0.5508 -0.0586 -0.9577 1084TIP3 H259827 7.066 7.212 12.854 -0.4107 1.2460 1.6804 1085TIP3 OH259828 8.663 2.049 12.094 0.2940 0.1051 0.7494 1085TIP3 H159829 8.672 2.031 12.001 -0.1966 -0.1685 0.7527 1085TIP3 H259830 8.655 1.963 12.135 -2.5629 0.2768 0.7168 1086TIP3 OH259831 2.992 9.690 9.948 -0.1131 0.1866 -0.3397 1086TIP3 H159832 3.013 9.654 10.034 1.8934 0.1871 -0.7856 1086TIP3 H259833 2.931 9.627 9.910 2.0242 -1.9529 -0.4445 1087TIP3 OH259834 4.775 1.693 8.911 0.9299 0.2317 0.2692 1087TIP3 H159835 4.826 1.695 8.831 -0.9342 -1.4116 -1.0622 1087TIP3 H259836 4.779 1.602 8.940 -0.7143 0.1894 0.4531 1088TIP3 OH259837 8.231 11.556 9.230 0.3035 -0.6598 0.7650 1088TIP3 H159838 8.238 11.462 9.251 2.8558 -0.7644 -0.1711 1088TIP3 H259839 8.229 11.599 9.316 -0.7552 -1.5334 1.2036 1089TIP3 OH259840 6.313 1.294 11.221 -0.2708 -0.0773 -0.0122 1089TIP3 H159841 6.288 1.211 11.182 -1.4525 0.3555 -0.2309 1089TIP3 H259842 6.261 1.299 11.301 -0.9428 0.8455 -0.4768 1090TIP3 OH259843 7.854 3.617 9.536 -0.1281 -0.4043 -0.0878 1090TIP3 H159844 7.816 3.610 9.449 0.9377 -0.6538 -0.5517 1090TIP3 H259845 7.917 3.689 9.529 -2.0354 1.5082 1.2680 1091TIP3 OH259846 3.170 9.579 11.889 -0.2199 -0.3956 -0.3446 1091TIP3 H159847 3.150 9.488 11.911 0.2711 -0.0628 1.6835 1091TIP3 H259848 3.088 9.626 11.901 0.0237 -0.2317 0.7672 1092TIP3 OH259849 1.404 3.746 11.160 -0.4067 -0.0380 -0.3640 1092TIP3 H159850 1.381 3.826 11.113 -3.1306 -0.1693 0.5182 1092TIP3 H259851 1.391 3.768 11.253 -0.2489 -1.2212 -0.0413 1093TIP3 OH259852 6.839 1.524 9.351 -0.4232 0.0367 0.5640 1093TIP3 H159853 6.918 1.557 9.395 -0.1263 1.0265 -0.6463 1093TIP3 H259854 6.870 1.493 9.266 -1.4002 0.9087 -0.1353 1094TIP3 OH259855 7.022 11.585 13.084 0.2748 -0.0157 -0.1283 1094TIP3 H159856 7.061 11.500 13.104 0.3728 -0.1414 -0.8279 1094TIP3 H259857 7.062 11.646 13.146 1.0292 -0.2803 -0.3473 1095TIP3 OH259858 2.580 3.548 0.320 -0.2303 -0.6555 -0.0691 1095TIP3 H159859 2.601 3.600 0.242 2.5677 -0.6926 0.5623 1095TIP3 H259860 2.529 3.607 0.375 -0.2625 0.1711 -0.9532 1096TIP3 OH259861 3.112 1.086 1.047 -0.0982 0.5730 0.8570 1096TIP3 H159862 3.068 1.155 0.997 -1.0675 0.1003 1.0357 1096TIP3 H259863 3.048 1.015 1.051 0.1454 0.4151 2.3506 1097TIP3 OH259864 1.724 0.151 13.510 0.3219 -0.4532 0.6723 1097TIP3 H159865 1.703 0.243 13.522 0.5434 -0.4077 0.7229 1097TIP3 H259866 1.805 0.138 13.560 1.7376 -0.0541 -1.3612 1098TIP3 OH259867 7.878 5.245 0.818 -0.2088 0.3523 0.5023 1098TIP3 H159868 7.947 5.296 0.860 0.5367 0.4296 -0.7819 1098TIP3 H259869 7.923 5.189 0.755 -1.4181 1.8303 -1.8338 1099TIP3 OH259870 1.193 10.744 10.566 -0.1353 -0.3242 -0.2643 1099TIP3 H159871 1.216 10.837 10.572 -3.4273 0.5155 1.3532 1099TIP3 H259872 1.251 10.701 10.629 1.1392 0.6527 -0.7281 1100TIP3 OH259873 2.809 2.920 9.321 0.1588 0.4092 0.1431 1100TIP3 H159874 2.850 2.834 9.312 -0.0006 0.4820 -1.6459 1100TIP3 H259875 2.717 2.902 9.338 -0.2896 0.1367 -2.1883 1101TIP3 OH259876 0.269 10.251 10.549 -0.0715 -0.1222 0.1136 1101TIP3 H159877 0.336 10.198 10.504 1.6963 0.5379 1.8233 1101TIP3 H259878 0.249 10.322 10.488 1.6953 0.3223 0.0066 1102TIP3 OH259879 7.871 2.723 12.517 -0.4366 -0.0466 -0.2150 1102TIP3 H159880 7.881 2.812 12.482 0.1753 -0.2358 -0.5464 1102TIP3 H259881 7.890 2.731 12.610 1.9989 -0.1917 -0.6128 1103TIP3 OH259882 7.092 1.365 9.731 -0.0165 0.3247 -0.3951 1103TIP3 H159883 6.997 1.374 9.727 -0.2019 -0.3304 1.4610 1103TIP3 H259884 7.119 1.425 9.801 1.0679 1.1557 -1.4758 1104TIP3 OH259885 0.981 1.562 0.320 0.0173 -0.4379 -0.6663 1104TIP3 H159886 0.964 1.473 0.349 -1.2817 -0.2666 -0.8558 1104TIP3 H259887 0.897 1.607 0.330 1.1711 1.4023 1.5698 1105TIP3 OH259888 6.514 2.277 3.137 -0.2020 0.2025 -0.5047 1105TIP3 H159889 6.444 2.227 3.094 0.7956 -2.4715 0.7866 1105TIP3 H259890 6.472 2.314 3.214 -0.5787 -0.0127 -0.6021 1106TIP3 OH259891 6.147 1.508 1.231 -0.1295 -0.2747 -0.4226 1106TIP3 H159892 6.234 1.541 1.255 -0.2217 0.2663 -0.8020 1106TIP3 H259893 6.126 1.444 1.299 0.1307 0.3311 0.2525 1107TIP3 OH259894 0.554 1.392 9.152 0.3546 -0.0116 0.2123 1107TIP3 H159895 0.564 1.487 9.161 -0.0759 0.1984 -1.1690 1107TIP3 H259896 0.482 1.382 9.090 1.0962 -1.2094 -0.5089 1108TIP3 OH259897 8.011 6.306 0.299 -0.0543 0.2233 -0.1174 1108TIP3 H159898 7.942 6.261 0.249 0.6289 -0.0865 -0.8101 1108TIP3 H259899 7.990 6.288 0.390 -0.7504 -0.0787 -0.3293 1109TIP3 OH259900 8.009 0.541 8.751 -0.0318 0.3953 0.3752 1109TIP3 H159901 8.080 0.568 8.810 0.6146 1.7331 -0.9498 1109TIP3 H259902 7.993 0.618 8.696 -0.3114 -0.9117 -1.4704 1110TIP3 OH259903 2.016 3.746 13.554 0.1896 0.4882 -0.2304 1110TIP3 H159904 2.091 3.727 13.610 1.1396 2.6819 -0.6950 1110TIP3 H259905 2.002 3.665 13.505 2.1883 -0.0067 -0.0602 1111TIP3 OH259906 0.400 6.398 9.739 -0.2787 0.7718 -0.1175 1111TIP3 H159907 0.366 6.379 9.652 0.2557 2.1294 -0.6455 1111TIP3 H259908 0.484 6.353 9.743 0.4733 2.0490 -0.9486 1112TIP3 OH259909 2.848 0.671 9.584 -0.9234 -0.0180 0.3845 1112TIP3 H159910 2.930 0.704 9.547 -2.4403 -0.0049 -3.3383 1112TIP3 H259911 2.858 0.576 9.585 -1.4193 -0.1283 -1.7324 1113TIP3 OH259912 4.653 4.319 11.197 -0.1232 -0.2068 0.2332 1113TIP3 H159913 4.656 4.320 11.101 1.3897 -0.6141 0.2445 1113TIP3 H259914 4.699 4.399 11.223 -0.5466 -0.0870 0.6321 1114TIP3 OH259915 6.096 11.555 10.237 -0.4454 0.4861 0.1687 1114TIP3 H159916 6.016 11.572 10.187 0.4656 0.5751 -1.3220 1114TIP3 H259917 6.163 11.608 10.194 1.0754 -1.8319 -0.5115 1115TIP3 OH259918 11.510 1.976 11.126 -0.4357 0.0861 -0.3057 1115TIP3 H159919 11.446 2.042 11.098 -1.4192 -1.2859 -1.3968 1115TIP3 H259920 11.587 1.994 11.072 -0.5879 0.5211 -0.3836 1116TIP3 OH259921 8.078 2.914 13.460 -0.3182 -0.2723 -0.1416 1116TIP3 H159922 8.081 2.819 13.474 -2.5869 -0.8235 -2.5067 1116TIP3 H259923 7.994 2.928 13.416 0.6127 2.6387 -1.1817 1117TIP3 OH259924 1.717 8.658 11.195 0.6166 -0.2890 0.0159 1117TIP3 H159925 1.731 8.565 11.180 1.8509 -0.4282 1.7949 1117TIP3 H259926 1.805 8.697 11.193 0.3095 0.5175 1.1229 1118TIP3 OH259927 9.679 0.249 0.637 0.0441 -0.2979 -0.1668 1118TIP3 H159928 9.742 0.178 0.652 1.7568 1.0275 -0.7683 1118TIP3 H259929 9.621 0.246 0.713 1.6872 -0.6912 1.1356 1119TIP3 OH259930 7.961 2.055 13.127 0.3675 -0.8196 0.3448 1119TIP3 H159931 7.913 2.137 13.139 1.6130 0.0583 -0.4103 1119TIP3 H259932 8.053 2.080 13.134 0.7888 -2.0866 -0.3314 1120TIP3 OH259933 1.919 11.420 2.010 0.0760 -0.4981 0.1688 1120TIP3 H159934 1.895 11.331 2.036 0.2584 0.3105 3.4463 1120TIP3 H259935 1.858 11.477 2.057 -0.0533 1.1889 -1.8777 1121TIP3 OH259936 7.294 7.877 9.363 -0.3487 -0.1426 0.1184 1121TIP3 H159937 7.358 7.935 9.405 -0.0557 -0.5246 0.1953 1121TIP3 H259938 7.346 7.813 9.316 -0.6505 0.8765 -1.7012 1122TIP3 OH259939 6.491 5.195 9.858 -0.4955 -0.4911 -0.9081 1122TIP3 H159940 6.414 5.139 9.867 -1.1085 0.3607 -0.7524 1122TIP3 H259941 6.528 5.198 9.946 -0.0119 -1.2573 -1.0717 1123TIP3 OH259942 10.733 2.704 9.885 -0.1168 0.2766 -0.0115 1123TIP3 H159943 10.827 2.717 9.896 0.2080 -0.6295 -1.3840 1123TIP3 H259944 10.698 2.700 9.974 1.0808 1.0060 0.5138 1124TIP3 OH259945 4.635 7.390 11.814 0.2151 -0.3869 0.2452 1124TIP3 H159946 4.548 7.395 11.774 0.0552 -0.1869 0.6080 1124TIP3 H259947 4.645 7.297 11.837 0.2588 -0.4790 -0.1515 1125TIP3 OH259948 11.279 0.109 9.366 0.1804 0.6333 -0.5384 1125TIP3 H159949 11.356 0.162 9.346 1.7062 -1.3022 -0.0816 1125TIP3 H259950 11.257 0.132 9.457 1.6187 -0.3510 0.1059 1126TIP3 OH259951 5.434 8.269 13.003 0.3006 0.0578 -0.3996 1126TIP3 H159952 5.377 8.204 13.044 0.3990 0.9252 1.1671 1126TIP3 H259953 5.501 8.216 12.958 0.2049 -0.9443 0.5847 1127TIP3 OH259954 5.757 5.453 1.814 -0.2523 -0.1174 0.2672 1127TIP3 H159955 5.663 5.434 1.808 -0.7663 1.6335 2.0122 1127TIP3 H259956 5.789 5.443 1.724 -2.5893 1.5717 -0.8481 1128TIP3 OH259957 6.592 9.718 8.995 -0.2985 -0.0388 0.3461 1128TIP3 H159958 6.625 9.751 9.078 1.8379 -0.3476 -0.3045 1128TIP3 H259959 6.497 9.730 8.999 -0.2236 0.0991 2.7365 1129TIP3 OH259960 0.828 11.241 12.633 -0.1203 -0.2839 -0.2907 1129TIP3 H159961 0.741 11.282 12.633 -0.5254 -1.1033 0.8089 1129TIP3 H259962 0.810 11.147 12.633 0.7846 -0.4674 -0.6877 1130TIP3 OH259963 11.566 2.213 12.749 -0.1009 0.0079 0.1788 1130TIP3 H159964 11.548 2.306 12.751 -0.2027 -0.0275 1.4946 1130TIP3 H259965 11.485 2.173 12.718 -0.3194 0.2909 0.3942 1131TIP3 OH259966 1.828 5.249 10.444 0.1697 0.1365 -1.1696 1131TIP3 H159967 1.778 5.323 10.478 -0.1430 -0.3032 -0.6529 1131TIP3 H259968 1.765 5.199 10.391 -0.3489 -1.1646 0.5858 1132TIP3 OH259969 1.977 5.205 13.562 -0.4590 -0.3303 0.6614 1132TIP3 H159970 2.007 5.220 13.473 -1.1345 0.6439 0.5745 1132TIP3 H259971 2.026 5.129 13.592 1.9748 1.0426 0.4746 1133TIP3 OH259972 10.122 2.639 9.539 0.3634 0.2166 0.2781 1133TIP3 H159973 10.184 2.625 9.467 0.4645 -0.9906 0.5708 1133TIP3 H259974 10.043 2.591 9.513 -0.2627 1.2981 0.1532 1134TIP3 OH259975 4.183 0.424 8.894 0.0580 0.2896 0.7033 1134TIP3 H159976 4.268 0.464 8.910 0.2596 0.9680 -1.7097 1134TIP3 H259977 4.137 0.486 8.839 -0.6467 -1.5853 -0.9357 1135TIP3 OH259978 1.051 7.176 2.744 0.7645 0.0282 -0.6056 1135TIP3 H159979 1.030 7.162 2.836 1.2980 0.2914 -0.4418 1135TIP3 H259980 0.998 7.111 2.697 -1.0632 1.2201 -0.2850 1136TIP3 OH259981 1.220 3.935 8.749 -0.6383 0.5211 0.1448 1136TIP3 H159982 1.313 3.956 8.748 -0.0851 -1.6338 0.9785 1136TIP3 H259983 1.216 3.840 8.739 -2.5454 0.1187 3.2916 1137TIP3 OH259984 7.617 1.485 10.132 0.1570 -0.3775 0.4695 1137TIP3 H159985 7.647 1.537 10.207 -1.7785 0.3704 0.7964 1137TIP3 H259986 7.695 1.472 10.079 1.2980 0.3039 1.9042 1138TIP3 OH259987 7.560 2.460 2.124 -0.1296 0.2135 0.4076 1138TIP3 H159988 7.548 2.456 2.029 0.0911 2.6212 0.2193 1138TIP3 H259989 7.617 2.536 2.138 -2.0025 1.3392 2.5687 1139TIP3 OH259990 1.683 7.214 2.414 0.2558 -0.2681 0.1401 1139TIP3 H159991 1.715 7.303 2.395 0.6855 -0.6215 -0.8657 1139TIP3 H259992 1.640 7.222 2.499 0.2964 0.9060 0.0744 1140TIP3 OH259993 5.920 11.007 1.048 0.1789 0.4891 0.8016 1140TIP3 H159994 5.855 10.939 1.033 1.7278 -0.8459 -0.1719 1140TIP3 H259995 5.904 11.071 0.978 -1.0802 1.0173 1.5394 1141TIP3 OH259996 8.821 3.789 10.106 0.1965 -0.3315 -0.1301 1141TIP3 H159997 8.728 3.782 10.087 -0.0354 -2.4255 1.4127 1141TIP3 H259998 8.864 3.763 10.024 -0.5663 0.3863 -0.7674 1142TIP3 OH259999 9.593 10.635 2.710 0.2338 -0.3676 -0.4452 1142TIP3 H160000 9.642 10.652 2.791 1.8412 0.1235 -1.4595 1142TIP3 H260001 9.514 10.688 2.717 -0.1263 -1.0735 1.2007 1143TIP3 OH260002 4.236 9.395 12.262 -0.1067 -0.2613 -0.2319 1143TIP3 H160003 4.328 9.377 12.282 0.5509 1.6962 -1.2595 1143TIP3 H260004 4.234 9.488 12.239 -2.1165 -0.5774 -1.5449 1144TIP3 OH260005 1.014 3.398 12.297 -0.1509 -0.2242 -0.3612 1144TIP3 H160006 1.016 3.343 12.218 -0.8735 0.6235 -0.9972 1144TIP3 H260007 1.025 3.487 12.264 0.3184 0.0802 0.5848 1145TIP3 OH260008 9.902 11.127 10.372 0.3208 0.1846 0.0698 1145TIP3 H160009 9.874 11.095 10.458 1.6308 -0.5343 0.2694 1145TIP3 H260010 9.925 11.048 10.323 -3.0208 0.3283 -2.0202 1146TIP3 OH260011 5.229 1.487 0.406 0.6130 0.0226 -0.1914 1146TIP3 H160012 5.155 1.431 0.383 1.9897 -1.6357 -0.7397 1146TIP3 H260013 5.199 1.575 0.383 -1.4714 -0.4767 0.3483 1147TIP3 OH260014 8.780 1.352 11.632 0.2742 1.1760 0.1424 1147TIP3 H160015 8.724 1.383 11.704 0.5504 -0.5347 1.1512 1147TIP3 H260016 8.725 1.361 11.554 -1.2742 -0.0049 1.0398 1148TIP3 OH260017 5.490 1.343 13.359 0.5194 0.0015 0.0647 1148TIP3 H160018 5.536 1.348 13.443 0.5434 1.1323 -0.0030 1148TIP3 H260019 5.426 1.413 13.363 -2.5902 -2.6152 0.9268 1149TIP3 OH260020 9.262 4.339 12.160 0.4416 0.5721 0.3193 1149TIP3 H160021 9.334 4.391 12.195 0.7396 0.2249 0.2318 1149TIP3 H260022 9.185 4.369 12.209 1.2770 -1.9737 3.5604 1150TIP3 OH260023 1.279 9.805 12.778 -0.0392 0.3016 -0.7129 1150TIP3 H160024 1.331 9.856 12.841 0.8478 0.0497 -1.2142 1150TIP3 H260025 1.237 9.870 12.723 0.6078 0.5193 -0.9667 1151TIP3 OH260026 7.246 3.783 12.581 -0.4692 0.4846 -0.5772 1151TIP3 H160027 7.327 3.769 12.628 -0.5822 1.0949 -0.1968 1151TIP3 H260028 7.272 3.786 12.489 -0.5593 -3.4203 -0.8920 1152TIP3 OH260029 7.737 6.557 9.165 0.4550 0.3433 -0.5508 1152TIP3 H160030 7.816 6.533 9.116 0.4125 0.3026 -0.6000 1152TIP3 H260031 7.767 6.617 9.233 0.8469 -1.2167 0.7135 1153TIP3 OH260032 1.524 0.371 11.563 -0.1460 -0.2532 -0.1148 1153TIP3 H160033 1.455 0.306 11.553 1.5963 -1.9127 -2.5347 1153TIP3 H260034 1.509 0.435 11.493 0.3390 -0.2292 -0.2056 1154TIP3 OH260035 4.411 6.982 12.044 0.1618 -0.0058 -0.0402 1154TIP3 H160036 4.345 6.913 12.038 0.4717 -0.4831 1.7454 1154TIP3 H260037 4.363 7.059 12.074 -0.1759 0.6091 -1.9917 1155TIP3 OH260038 6.976 2.725 11.853 0.2840 -0.4819 -0.0250 1155TIP3 H160039 6.896 2.696 11.809 2.2503 -3.1398 -2.1990 1155TIP3 H260040 7.014 2.789 11.793 -0.0157 0.6103 0.9026 1156TIP3 OH260041 1.317 5.550 13.373 0.3763 0.7835 0.4130 1156TIP3 H160042 1.349 5.625 13.322 -1.9554 0.8874 -1.0465 1156TIP3 H260043 1.263 5.589 13.442 -0.5590 0.4965 -0.1377 1157TIP3 OH260044 11.348 2.288 10.525 -0.3083 -0.2727 0.6397 1157TIP3 H160045 11.255 2.267 10.516 -0.7896 1.4290 1.3759 1157TIP3 H260046 11.364 2.353 10.456 0.5770 -1.2210 -0.0765 1158TIP3 OH260047 4.346 3.039 9.111 0.2542 -0.2247 -0.0168 1158TIP3 H160048 4.327 3.101 9.040 -0.5254 -1.5604 -1.0171 1158TIP3 H260049 4.419 2.986 9.078 -0.8725 -1.6176 -0.3413 1159TIP3 OH260050 1.550 1.511 9.999 0.1688 -0.5579 -0.1549 1159TIP3 H160051 1.478 1.546 9.946 0.1099 -0.0715 0.2330 1159TIP3 H260052 1.507 1.456 10.064 0.3760 -2.8268 -1.8265 1160TIP3 OH260053 3.983 6.037 0.515 -0.3300 0.6991 -0.1907 1160TIP3 H160054 3.989 5.986 0.434 -0.6414 0.1031 0.1503 1160TIP3 H260055 4.060 6.012 0.565 0.5247 2.0033 -0.8121 1161TIP3 OH260056 7.878 0.685 12.585 0.0208 -0.0447 0.2671 1161TIP3 H160057 7.850 0.690 12.494 1.3894 0.0395 -0.1705 1161TIP3 H260058 7.906 0.774 12.607 0.5677 -0.2520 0.4597 1162TIP3 OH260059 7.565 10.148 9.574 0.1830 -0.0195 -0.2993 1162TIP3 H160060 7.608 10.151 9.659 0.2944 0.6420 -0.3741 1162TIP3 H260061 7.473 10.166 9.592 -0.1608 -1.7963 -0.0943 1163TIP3 OH260062 4.734 0.097 0.141 0.2963 -0.2830 -0.4624 1163TIP3 H160063 4.789 0.021 0.120 -0.2361 -0.7565 -0.1817 1163TIP3 H260064 4.796 0.164 0.171 0.7785 -0.5941 -0.7482 1164TIP3 OH260065 2.203 9.707 13.342 -0.8471 0.1487 0.0681 1164TIP3 H160066 2.222 9.614 13.332 1.3419 0.5702 -0.1339 1164TIP3 H260067 2.242 9.748 13.265 -0.9851 1.3311 0.6026 1165TIP3 OH260068 6.702 4.154 9.205 0.2273 0.1733 0.4327 1165TIP3 H160069 6.760 4.227 9.226 0.5160 0.0555 0.0576 1165TIP3 H260070 6.639 4.152 9.277 1.2753 -0.3285 1.3623 1166TIP3 OH260071 2.481 2.165 11.322 -0.4030 -0.0228 -0.1055 1166TIP3 H160072 2.401 2.217 11.315 -0.7676 -0.5325 0.1491 1166TIP3 H260073 2.465 2.108 11.397 -0.8982 -1.9682 -1.5950 1167TIP3 OH260074 6.832 5.978 10.292 0.0065 0.1076 -0.4047 1167TIP3 H160075 6.859 6.069 10.281 0.3667 -0.0310 -0.6765 1167TIP3 H260076 6.816 5.968 10.386 0.9832 0.1616 -0.2291 1168TIP3 OH260077 5.249 9.532 4.421 0.0465 -0.4786 -0.2816 1168TIP3 H160078 5.163 9.532 4.380 -0.3993 0.7853 0.6193 1168TIP3 H260079 5.261 9.621 4.455 1.6335 -0.6711 -0.2364 1169TIP3 OH260080 5.797 8.508 12.396 0.2189 0.0623 -0.0988 1169TIP3 H160081 5.802 8.591 12.444 -0.1305 -0.5982 1.1226 1169TIP3 H260082 5.711 8.472 12.420 0.3565 -0.6345 -0.6392 1170TIP3 OH260083 4.997 9.520 3.884 -0.1656 -0.0814 0.2423 1170TIP3 H160084 4.906 9.538 3.906 -0.6659 2.2286 -2.9756 1170TIP3 H260085 4.994 9.447 3.823 0.5934 -2.2850 2.6620 1171TIP3 OH260086 1.286 1.069 12.643 0.3849 -0.2816 -0.6256 1171TIP3 H160087 1.240 1.008 12.702 -2.7349 2.1894 -0.2335 1171TIP3 H260088 1.218 1.099 12.583 1.9016 2.4038 -1.1271 1172TIP3 OH260089 7.496 11.647 8.311 -0.4117 0.8236 -0.1125 1172TIP3 H160090 7.522 11.565 8.352 1.2439 1.4384 0.1762 1172TIP3 H260091 7.544 11.649 8.228 -0.6848 1.3473 -0.2637 1173TIP3 OH260092 10.789 4.369 0.846 -0.4106 -0.0440 -0.3231 1173TIP3 H160093 10.828 4.297 0.798 -0.9718 0.4902 -1.6187 1173TIP3 H260094 10.702 4.337 0.871 -0.3360 -0.1115 -0.1417 1174TIP3 OH260095 3.080 9.525 2.683 0.3247 -0.6254 0.0538 1174TIP3 H160096 3.022 9.450 2.692 0.3274 -0.7464 -0.8510 1174TIP3 H260097 3.153 9.507 2.742 -0.9996 -0.0107 1.9573 1175TIP3 OH260098 2.368 8.641 10.224 -0.1785 0.2145 0.4349 1175TIP3 H160099 2.464 8.641 10.223 -0.1372 -1.4582 -0.9106 1175TIP3 H260100 2.345 8.672 10.312 1.5234 2.7193 0.0841 1176TIP3 OH260101 8.366 5.308 10.355 -0.3636 0.7417 -0.1255 1176TIP3 H160102 8.336 5.231 10.308 0.9362 1.0505 -1.5168 1176TIP3 H260103 8.441 5.277 10.406 -0.8535 0.7415 0.6138 1177TIP3 OH260104 8.418 4.701 11.210 -0.8633 -0.3879 -0.3298 1177TIP3 H160105 8.419 4.756 11.132 -1.7518 0.3560 0.1708 1177TIP3 H260106 8.327 4.673 11.220 -0.5091 -1.6380 -0.3390 1178TIP3 OH260107 3.869 3.454 12.920 0.0372 -0.5496 -0.0156 1178TIP3 H160108 3.854 3.376 12.867 1.2470 -0.8428 0.0425 1178TIP3 H260109 3.931 3.426 12.987 1.3347 0.7202 -0.6342 1179TIP3 OH260110 6.372 4.435 3.461 0.5076 -0.1959 0.0996 1179TIP3 H160111 6.325 4.435 3.377 2.2518 0.9869 -0.9538 1179TIP3 H260112 6.357 4.348 3.497 1.9022 -1.7940 -2.7680 1180TIP3 OH260113 4.465 0.136 10.071 -0.0433 0.1331 -0.0657 1180TIP3 H160114 4.478 0.202 10.004 0.7852 0.4149 0.3599 1180TIP3 H260115 4.486 0.053 10.028 -0.4211 0.2149 -0.4084 1181TIP3 OH260116 6.481 10.450 13.337 -0.4215 -0.3020 0.2938 1181TIP3 H160117 6.460 10.537 13.369 -2.5850 -0.8154 0.4428 1181TIP3 H260118 6.456 10.391 13.408 -1.1447 -1.1805 -0.6546 1182TIP3 OH260119 8.808 9.930 8.865 -0.5309 -0.3894 0.2873 1182TIP3 H160120 8.891 9.977 8.870 -0.2066 -0.4513 -2.7733 1182TIP3 H260121 8.796 9.912 8.772 -3.3164 -1.6147 0.7831 1183TIP3 OH260122 8.519 5.262 11.011 -0.7322 0.0106 0.1247 1183TIP3 H160123 8.563 5.262 10.926 0.3901 1.1305 0.6821 1183TIP3 H260124 8.426 5.262 10.989 -0.5296 2.7121 -1.1857 1184TIP3 OH260125 2.165 1.738 10.680 0.1407 -0.4494 -0.0571 1184TIP3 H160126 2.192 1.688 10.756 -0.7671 -0.1621 0.4627 1184TIP3 H260127 2.080 1.701 10.655 -0.1578 0.2826 -0.1580 1185TIP3 OH260128 6.900 2.498 1.176 -0.0052 0.0266 -0.3372 1185TIP3 H160129 6.912 2.564 1.108 -0.4168 0.1947 -0.2510 1185TIP3 H260130 6.808 2.506 1.201 -0.3449 -1.3131 -1.0768 1186TIP3 OH260131 1.779 0.606 2.732 -0.1443 -0.4219 0.4875 1186TIP3 H160132 1.812 0.650 2.654 -0.2878 -0.5625 0.3501 1186TIP3 H260133 1.722 0.536 2.700 -0.9772 0.1262 0.7311 1187TIP3 OH260134 6.051 8.233 10.762 -0.3085 -0.4453 -0.6732 1187TIP3 H160135 6.002 8.185 10.828 -0.7953 -0.2478 -0.8816 1187TIP3 H260136 6.139 8.242 10.798 -0.3303 -1.1191 -0.4520 1188TIP3 OH260137 4.626 1.122 8.670 -0.5695 -0.6354 0.4850 1188TIP3 H160138 4.706 1.174 8.679 0.0334 -1.5243 0.3321 1188TIP3 H260139 4.571 1.174 8.611 -0.0003 -0.1362 0.3845 1189TIP3 OH260140 2.059 0.334 9.413 -0.0794 0.3350 -0.6278 1189TIP3 H160141 2.001 0.282 9.468 -0.3580 0.3103 -0.9439 1189TIP3 H260142 2.018 0.421 9.411 1.0049 0.9400 0.8916 1190TIP3 OH260143 9.665 1.273 3.994 0.3769 0.0510 0.0581 1190TIP3 H160144 9.636 1.363 4.012 -0.7194 0.0637 -1.5840 1190TIP3 H260145 9.642 1.224 4.073 -3.3682 0.2667 -0.7105 1191TIP3 OH260146 9.740 2.093 12.885 0.4160 0.4288 0.6832 1191TIP3 H160147 9.660 2.085 12.833 0.1957 -0.0710 1.0892 1191TIP3 H260148 9.783 2.008 12.877 0.1417 0.1732 1.6755 1192TIP3 OH260149 6.058 4.879 12.886 0.4468 -0.1979 -0.2976 1192TIP3 H160150 6.008 4.817 12.834 -1.9910 0.4450 1.1062 1192TIP3 H260151 6.111 4.824 12.945 -1.7316 -1.0485 0.9855 1193TIP3 OH260152 4.997 2.665 11.187 -0.0619 -0.6864 -0.4421 1193TIP3 H160153 4.981 2.676 11.093 -0.8587 1.1784 -0.1451 1193TIP3 H260154 4.925 2.712 11.229 2.1851 1.7508 1.0441 1194TIP3 OH260155 1.282 5.133 11.133 -0.4075 -0.3706 0.4566 1194TIP3 H160156 1.258 5.055 11.083 1.8467 0.1306 -1.6188 1194TIP3 H260157 1.366 5.111 11.173 -0.9889 0.1413 2.0242 1195TIP3 OH260158 5.746 0.041 2.598 -0.2304 0.4498 0.4106 1195TIP3 H160159 5.765 0.125 2.556 1.0625 0.7360 1.5172 1195TIP3 H260160 5.706 -0.012 2.528 2.6078 0.5974 -1.4699 1196TIP3 OH260161 1.397 6.443 13.155 0.5750 -0.0147 -0.6787 1196TIP3 H160162 1.419 6.379 13.222 1.0756 -1.5688 -2.2342 1196TIP3 H260163 1.404 6.528 13.199 -0.5621 -1.0091 1.5894 1197TIP3 OH260164 5.643 9.476 10.871 -0.3841 0.0827 0.2355 1197TIP3 H160165 5.705 9.403 10.874 0.6012 0.9199 0.8733 1197TIP3 H260166 5.563 9.438 10.835 -0.5942 -1.8149 2.4500 1198TIP3 OH260167 1.529 6.073 12.427 -0.7168 -0.1213 0.0817 1198TIP3 H160168 1.435 6.056 12.415 -0.4969 -0.9766 -0.4702 1198TIP3 H260169 1.541 6.070 12.522 -0.9638 -1.6424 0.0903 1199TIP3 OH260170 9.654 3.502 12.542 0.2389 -0.6776 -0.2141 1199TIP3 H160171 9.617 3.563 12.479 -1.0373 -3.0799 -1.9460 1199TIP3 H260172 9.748 3.501 12.523 -0.0813 -1.1255 -1.9310 1200TIP3 OH260173 10.815 7.043 11.119 -0.1637 0.3265 0.3881 1200TIP3 H160174 10.759 7.117 11.139 -2.0518 -0.5887 -1.1701 1200TIP3 H260175 10.815 6.990 11.199 -1.2339 0.5380 0.5371 1201TIP3 OH260176 5.168 7.433 10.310 -0.3573 0.3604 -0.9439 1201TIP3 H160177 5.261 7.412 10.307 -0.1998 1.1280 -1.4497 1201TIP3 H260178 5.125 7.347 10.314 0.3835 0.0106 -0.0175 1202TIP3 OH260179 3.258 6.311 10.233 0.4497 -0.5440 0.4456 1202TIP3 H160180 3.237 6.230 10.280 -2.6345 0.3434 0.8296 1202TIP3 H260181 3.194 6.314 10.162 0.0567 1.8428 0.8334 1203TIP3 OH260182 3.285 3.399 9.001 0.1482 -0.2708 0.5003 1203TIP3 H160183 3.241 3.473 9.043 0.4310 0.4608 -0.4637 1203TIP3 H260184 3.245 3.394 8.914 0.0474 -1.3406 0.5980 1204TIP3 OH260185 4.503 2.910 9.327 0.5741 0.0356 -0.5095 1204TIP3 H160186 4.447 2.962 9.270 -0.0432 0.4115 0.4073 1204TIP3 H260187 4.508 2.960 9.408 0.8654 -0.8077 0.0120 1205TIP3 OH260188 8.799 6.241 13.431 0.0372 0.0068 0.0148 1205TIP3 H160189 8.759 6.181 13.494 0.4025 -0.1146 0.1375 1205TIP3 H260190 8.819 6.319 13.483 -0.3354 0.1895 -0.1188 1206TIP3 OH260191 3.764 2.765 8.797 -0.3643 -0.2614 -0.1895 1206TIP3 H160192 3.769 2.825 8.723 1.0580 0.9880 0.8664 1206TIP3 H260193 3.854 2.756 8.827 -0.8109 -1.3855 0.9172 1207TIP3 OH260194 6.645 2.366 10.670 -0.2086 -0.8602 -0.7573 1207TIP3 H160195 6.733 2.397 10.690 0.4545 -3.3331 0.7202 1207TIP3 H260196 6.587 2.422 10.722 0.5266 0.3429 -1.1959 1208TIP3 OH260197 3.559 9.933 9.518 -0.5886 -0.2927 -0.8015 1208TIP3 H160198 3.583 10.006 9.576 -0.8042 1.2671 -2.5504 1208TIP3 H260199 3.643 9.894 9.493 -0.4438 -0.4166 -0.1411 1209TIP3 OH260200 2.884 8.696 11.312 0.2271 -0.1113 0.3116 1209TIP3 H160201 2.818 8.766 11.313 0.8160 0.4504 0.7901 1209TIP3 H260202 2.871 8.653 11.228 -0.3133 0.4125 0.1144 1210TIP3 OH260203 6.441 1.759 1.137 -0.0739 1.1798 -0.0787 1210TIP3 H160204 6.400 1.752 1.050 -1.1175 1.5847 0.3619 1210TIP3 H260205 6.371 1.792 1.193 0.7781 1.5480 0.7865 1211TIP3 OH260206 10.798 4.346 3.970 0.6698 -0.4892 0.5470 1211TIP3 H160207 10.715 4.374 3.931 0.5586 -1.5398 -0.0059 1211TIP3 H260208 10.784 4.254 3.991 1.4185 -0.4498 1.2342 1212TIP3 OH260209 6.108 10.534 11.231 0.1728 0.5357 0.3710 1212TIP3 H160210 6.096 10.503 11.321 -0.5453 0.3985 0.2360 1212TIP3 H260211 6.186 10.590 11.235 0.7933 -0.3399 0.8456 1213TIP3 OH260212 11.622 3.585 8.862 -0.1750 0.0044 0.0632 1213TIP3 H160213 11.640 3.500 8.900 0.1823 0.0430 -0.0193 1213TIP3 H260214 11.534 3.576 8.824 0.7541 -1.0637 -1.9941 1214TIP3 OH260215 8.899 11.454 9.619 -0.3382 -0.4786 -0.4559 1214TIP3 H160216 8.980 11.433 9.665 0.7445 0.6601 -1.7893 1214TIP3 H260217 8.843 11.377 9.634 1.9276 -2.4840 -1.6702 1215TIP3 OH260218 10.206 10.175 11.249 -0.0334 0.1560 -0.0241 1215TIP3 H160219 10.261 10.253 11.241 0.7714 -0.4700 -0.9528 1215TIP3 H260220 10.186 10.168 11.342 -0.5979 1.7750 -0.0004 1216TIP3 OH260221 10.418 9.067 12.206 -0.3927 -0.5849 -0.0539 1216TIP3 H160222 10.421 9.051 12.300 -0.4598 0.5836 0.1641 1216TIP3 H260223 10.339 9.119 12.193 -0.4550 -0.8457 -0.7789 1217TIP3 OH260224 9.813 10.031 1.096 -0.1244 -0.0409 -0.3817 1217TIP3 H160225 9.827 10.078 1.013 -1.1527 -0.4640 -0.8073 1217TIP3 H260226 9.882 9.964 1.097 -0.3101 -0.2498 -1.0590 1218TIP3 OH260227 3.939 0.524 8.776 -0.1154 0.1990 0.7086 1218TIP3 H160228 3.885 0.598 8.751 -0.5711 -0.1255 0.7276 1218TIP3 H260229 3.957 0.479 8.693 0.6648 0.6640 0.6159 1219TIP3 OH260230 5.707 4.767 11.573 0.1887 0.0001 0.9066 1219TIP3 H160231 5.796 4.756 11.540 0.6377 -0.8532 2.3243 1219TIP3 H260232 5.673 4.843 11.525 1.3657 -0.1877 -0.2716 1220TIP3 OH260233 4.314 2.521 8.082 0.0279 0.3489 -0.2647 1220TIP3 H160234 4.382 2.487 8.140 -0.0746 0.9077 0.1970 1220TIP3 H260235 4.284 2.445 8.032 0.5586 -0.0180 -0.0347 1221TIP3 OH260236 7.444 1.791 10.548 0.1856 -0.7131 -0.6655 1221TIP3 H160237 7.443 1.830 10.635 1.6064 -1.0261 -0.4827 1221TIP3 H260238 7.458 1.864 10.488 1.6577 -0.7427 -0.4117 1222TIP3 OH260239 4.774 0.500 10.689 0.2588 0.2977 0.1692 1222TIP3 H160240 4.842 0.566 10.701 -0.6462 1.3769 -0.4006 1222TIP3 H260241 4.776 0.480 10.596 1.3071 -1.3967 0.5129 1223TIP3 OH260242 5.222 1.993 12.031 -0.4694 0.4988 -0.2492 1223TIP3 H160243 5.200 1.900 12.034 -0.2491 0.4658 1.1208 1223TIP3 H260244 5.142 2.037 12.062 -0.8555 0.8423 -1.6582 1224TIP3 OH260245 4.854 5.575 0.219 0.0551 -0.1202 -0.7716 1224TIP3 H160246 4.920 5.565 0.287 0.1937 0.8651 -0.7374 1224TIP3 H260247 4.771 5.564 0.265 0.1162 1.3929 -0.2416 1225TIP3 OH260248 5.141 3.817 1.429 -0.6271 -0.3136 -0.3350 1225TIP3 H160249 5.049 3.807 1.406 -0.4899 -2.3853 -0.1609 1225TIP3 H260250 5.147 3.788 1.520 0.3168 -1.0333 -0.6107 1226TIP3 OH260251 0.647 5.434 10.214 -0.0182 -0.7322 0.0190 1226TIP3 H160252 0.562 5.391 10.225 0.1069 -0.6963 1.3848 1226TIP3 H260253 0.698 5.406 10.291 0.1763 1.5581 0.8012 1227TIP3 OH260254 7.703 8.878 12.334 0.2016 0.0282 0.4140 1227TIP3 H160255 7.753 8.869 12.415 -2.2965 1.2178 2.2393 1227TIP3 H260256 7.679 8.971 12.331 0.1636 0.0115 -1.7100 1228TIP3 OH260257 2.751 2.400 10.675 -0.0281 0.0880 0.0381 1228TIP3 H160258 2.813 2.470 10.658 -0.4981 0.3106 -0.8041 1228TIP3 H260259 2.749 2.348 10.595 -1.2814 0.3719 -0.1347 1229TIP3 OH260260 9.839 8.576 2.077 -0.1315 -0.3692 -0.4686 1229TIP3 H160261 9.757 8.577 2.126 -0.1623 -2.4864 -0.4249 1229TIP3 H260262 9.817 8.608 1.990 -0.1270 3.2432 0.6837 1230TIP3 OH260263 8.162 4.002 11.982 0.0726 0.4482 -0.0916 1230TIP3 H160264 8.176 4.033 11.893 -0.1874 -0.1591 -0.3500 1230TIP3 H260265 8.068 3.985 11.986 0.1792 -0.1077 0.1067 1231TIP3 OH260266 0.442 11.164 13.198 -0.0504 1.0266 -0.2248 1231TIP3 H160267 0.414 11.072 13.194 -0.8021 1.1170 1.7639 1231TIP3 H260268 0.535 11.160 13.220 -0.0477 0.7269 -0.2873 1232TIP3 OH260269 0.544 8.165 10.366 -0.2457 -0.2948 -0.5440 1232TIP3 H160270 0.569 8.091 10.312 -0.1842 0.2194 -1.2363 1232TIP3 H260271 0.520 8.127 10.450 -2.5059 -1.3547 -1.5818 1233TIP3 OH260272 11.235 9.196 11.148 -0.2653 1.1563 -0.1653 1233TIP3 H160273 11.324 9.163 11.147 -0.3321 0.9368 0.4579 1233TIP3 H260274 11.236 9.270 11.088 -0.0036 0.3147 -1.2250 1234TIP3 OH260275 6.030 2.647 9.842 0.3715 0.3831 -0.2468 1234TIP3 H160276 5.969 2.619 9.773 0.6398 0.8289 -0.6710 1234TIP3 H260277 6.101 2.582 9.839 0.1109 0.0814 -0.0068 1235TIP3 OH260278 1.868 1.580 12.343 0.2594 -0.0725 0.1456 1235TIP3 H160279 1.786 1.571 12.391 -0.2884 2.0734 -0.3167 1235TIP3 H260280 1.934 1.597 12.411 0.3107 -1.4880 0.4867 1236TIP3 OH260281 0.446 4.962 9.798 -0.3117 -0.4734 0.1656 1236TIP3 H160282 0.476 4.886 9.849 0.3085 -0.1507 0.2952 1236TIP3 H260283 0.456 4.934 9.707 -1.2490 -0.9850 0.2083 1237TIP3 OH260284 2.562 0.895 12.416 -0.2305 -0.2837 0.0435 1237TIP3 H160285 2.477 0.880 12.458 0.0660 1.0913 1.2340 1237TIP3 H260286 2.626 0.869 12.482 0.2893 4.1340 1.6864 1238TIP3 OH260287 8.512 11.442 1.397 0.2730 0.2740 0.1025 1238TIP3 H160288 8.496 11.487 1.480 -1.2014 1.7710 -0.9371 1238TIP3 H260289 8.451 11.368 1.398 1.6873 -0.9603 1.1746 1239TIP3 OH260290 7.904 0.227 9.467 0.5313 -0.1329 -0.8491 1239TIP3 H160291 7.881 0.314 9.499 -0.0332 -0.6702 0.2462 1239TIP3 H260292 7.985 0.241 9.417 1.4067 0.7573 0.7402 1240TIP3 OH260293 6.733 2.273 10.438 0.2053 0.2456 -0.2840 1240TIP3 H160294 6.828 2.259 10.443 0.3473 1.0147 -0.6404 1240TIP3 H260295 6.710 2.312 10.522 -0.0269 -1.1611 0.3250 1241TIP3 OH260296 7.299 10.504 13.383 -0.5295 -0.6402 0.0346 1241TIP3 H160297 7.250 10.583 13.359 0.4434 0.5403 1.6989 1241TIP3 H260298 7.344 10.479 13.302 -0.1726 1.0564 -0.3410 1242TIP3 OH260299 4.210 9.939 12.225 0.3764 0.0415 0.9032 1242TIP3 H160300 4.134 9.944 12.168 0.3424 0.1615 0.9590 1242TIP3 H260301 4.200 10.013 12.285 0.7986 0.3695 0.5812 1243TIP3 OH260302 9.954 11.013 8.739 -0.1531 -0.1669 0.2232 1243TIP3 H160303 10.023 11.056 8.789 0.5445 -0.7328 -0.2368 1243TIP3 H260304 9.999 10.972 8.666 -1.0161 -0.3073 -0.2482 1244TIP3 OH260305 4.809 3.630 11.024 -0.4437 0.0715 0.3765 1244TIP3 H160306 4.798 3.538 11.001 1.1723 -0.4801 1.6295 1244TIP3 H260307 4.897 3.636 11.060 -0.8994 1.8954 1.3366 1245TIP3 OH260308 0.132 8.172 9.238 0.6102 0.1975 0.1647 1245TIP3 H160309 0.109 8.080 9.236 2.1845 -0.2168 -1.2851 1245TIP3 H260310 0.116 8.199 9.328 -0.7391 -1.2378 0.3912 1246TIP3 OH260311 11.362 2.845 13.402 0.2410 0.4905 -0.1045 1246TIP3 H160312 11.343 2.921 13.457 1.8338 0.0584 1.0962 1246TIP3 H260313 11.350 2.770 13.459 0.5529 -0.0610 -0.7486 1247TIP3 OH260314 7.550 3.476 9.393 -0.6966 -0.5235 0.6236 1247TIP3 H160315 7.624 3.518 9.349 -1.4435 1.9826 1.5645 1247TIP3 H260316 7.497 3.442 9.321 -0.7398 1.4296 -0.3573 1248TIP3 OH260317 9.346 0.154 13.161 -0.4669 -0.5044 0.4652 1248TIP3 H160318 9.306 0.067 13.171 -0.8956 -0.4233 -0.4303 1248TIP3 H260319 9.288 0.200 13.099 -1.3478 1.1050 2.3736 1249TIP3 OH260320 7.393 2.087 11.971 0.2483 -0.0815 -0.0685 1249TIP3 H160321 7.412 2.171 11.928 -0.7289 0.6146 0.8029 1249TIP3 H260322 7.336 2.041 11.909 -1.9025 1.2941 0.7684 1250TIP3 OH260323 8.434 3.706 11.943 -0.2533 -0.2705 -0.4755 1250TIP3 H160324 8.487 3.654 12.004 0.8309 1.0619 -0.2256 1250TIP3 H260325 8.452 3.667 11.858 -1.5540 -1.9720 -0.0281 1251TIP3 OH260326 7.621 10.003 9.224 -0.4170 0.4104 -0.1532 1251TIP3 H160327 7.576 10.081 9.257 2.5487 2.3171 -0.2847 1251TIP3 H260328 7.681 9.979 9.293 1.8105 0.9760 -1.7790 1252TIP3 OH260329 10.966 6.516 13.255 -0.3633 0.0939 -0.0445 1252TIP3 H160330 10.914 6.542 13.178 -0.2923 -0.6347 -0.3454 1252TIP3 H260331 10.905 6.466 13.309 -0.5115 0.9059 0.5536 1253TIP3 OH260332 3.775 3.120 10.095 0.2707 0.6229 -0.4312 1253TIP3 H160333 3.702 3.173 10.127 -0.9516 -0.1060 -1.8966 1253TIP3 H260334 3.781 3.048 10.159 -0.2164 0.7573 -0.2236 1254TIP3 OH260335 0.320 5.596 10.078 -0.2832 -0.3899 -0.3860 1254TIP3 H160336 0.344 5.611 10.169 0.7438 0.0565 -0.7224 1254TIP3 H260337 0.358 5.670 10.030 0.7328 -1.5518 -1.4305 1255TIP3 OH260338 7.955 8.132 0.236 0.0274 -0.1035 0.3592 1255TIP3 H160339 7.991 8.109 0.321 -0.2923 0.1519 0.5638 1255TIP3 H260340 7.965 8.227 0.230 0.7235 -0.1976 -0.1977 1256TIP3 OH260341 11.567 8.013 0.615 0.3512 0.4164 -0.2191 1256TIP3 H160342 11.581 8.107 0.608 1.4196 0.3310 0.4801 1256TIP3 H260343 11.656 7.976 0.613 0.0130 -0.4839 0.6688 1257TIP3 OH260344 5.418 6.497 9.597 0.0878 -0.2752 0.3471 1257TIP3 H160345 5.368 6.422 9.565 -0.3895 -0.3977 1.3585 1257TIP3 H260346 5.354 6.566 9.609 0.4823 0.2163 -0.2913 1258TIP3 OH260347 4.966 1.702 0.196 0.1603 0.0960 0.0566 1258TIP3 H160348 4.875 1.730 0.200 0.3201 0.6843 -0.2351 1258TIP3 H260349 4.962 1.609 0.175 -0.3836 -0.0058 0.6079 1259TIP3 OH260350 0.420 0.620 11.132 -0.0684 0.0865 0.1627 1259TIP3 H160351 0.480 0.560 11.176 -0.2797 -0.9179 -0.8926 1259TIP3 H260352 0.336 0.607 11.175 0.3276 1.1668 1.3350 1260TIP3 OH260353 0.194 4.458 9.797 0.0161 -0.3125 -0.3834 1260TIP3 H160354 0.132 4.402 9.751 0.2875 -1.1633 0.2515 1260TIP3 H260355 0.249 4.397 9.847 0.9682 0.4583 -0.4562 1261TIP3 OH260356 5.439 11.611 9.222 0.2337 0.7417 0.3303 1261TIP3 H160357 5.502 11.566 9.279 0.2152 -0.2708 -0.4215 1261TIP3 H260358 5.482 11.615 9.137 -0.2716 1.0594 0.0865 1262TIP3 OH260359 9.315 4.359 12.702 -0.5791 -0.0976 -0.2629 1262TIP3 H160360 9.361 4.333 12.782 -0.5110 -0.1850 -0.3308 1262TIP3 H260361 9.247 4.293 12.690 -0.8679 0.1544 -0.0408 1263TIP3 OH260362 8.872 7.758 0.094 -0.0291 -0.3554 -0.1244 1263TIP3 H160363 8.853 7.694 0.162 0.2780 0.9360 1.2086 1263TIP3 H260364 8.815 7.832 0.114 1.3637 0.7750 -0.1680 1264TIP3 OH260365 9.255 8.092 10.843 0.1515 -0.2856 0.1704 1264TIP3 H160366 9.294 8.037 10.775 0.9184 -1.3293 1.3996 1264TIP3 H260367 9.197 8.033 10.891 -0.5834 0.4997 0.2691 1265TIP3 OH260368 10.035 9.895 10.248 0.2169 -0.3934 0.0965 1265TIP3 H160369 10.080 9.975 10.274 -0.5856 -0.2413 1.0305 1265TIP3 H260370 10.007 9.854 10.330 -0.2955 -1.1045 -0.4175 1266TIP3 OH260371 4.319 3.179 2.234 0.2472 -0.3347 -0.1956 1266TIP3 H160372 4.325 3.272 2.254 -0.2051 -0.2572 -0.3997 1266TIP3 H260373 4.265 3.143 2.305 0.0229 -0.3566 -0.3781 1267TIP3 OH260374 5.301 11.000 1.771 0.0586 -0.1003 -0.5910 1267TIP3 H160375 5.231 11.063 1.755 1.3652 1.0331 -2.1642 1267TIP3 H260376 5.369 11.050 1.815 0.1854 -1.0114 0.2772 1268TIP3 OH260377 6.338 3.090 9.592 0.1698 -0.3871 0.6721 1268TIP3 H160378 6.262 3.071 9.537 1.5558 -1.5611 -0.9758 1268TIP3 H260379 6.377 3.004 9.610 1.6584 0.2316 0.5847 1269TIP3 OH260380 2.570 10.891 0.068 0.3463 -0.8046 0.2470 1269TIP3 H160381 2.619 10.817 0.104 1.3342 0.2579 1.1647 1269TIP3 H260382 2.480 10.860 0.063 0.7770 -2.1387 0.3841 1270TIP3 OH260383 7.698 8.580 13.331 0.2105 0.2932 0.1840 1270TIP3 H160384 7.774 8.547 13.285 0.5215 1.8910 -0.5312 1270TIP3 H260385 7.734 8.619 13.411 0.0235 0.1839 0.3233 1271TIP3 OH260386 5.228 1.981 13.301 -0.3814 -0.0505 -0.2063 1271TIP3 H160387 5.152 1.923 13.305 -0.8386 0.4279 -1.5631 1271TIP3 H260388 5.193 2.064 13.268 0.2660 1.0275 1.6317 1272TIP3 OH260389 6.634 8.529 10.512 -0.1404 0.6288 0.1504 1272TIP3 H160390 6.600 8.469 10.446 -0.7207 1.5654 -0.4309 1272TIP3 H260391 6.593 8.613 10.491 1.7138 1.5726 0.0725 1273TIP3 OH260392 8.173 9.846 10.509 -0.2833 0.1526 0.1203 1273TIP3 H160393 8.136 9.786 10.575 -1.2261 0.9057 0.2927 1273TIP3 H260394 8.179 9.930 10.554 2.6519 -0.1118 0.4370 1274TIP3 OH260395 6.412 10.996 9.878 -0.2474 0.2434 0.0984 1274TIP3 H160396 6.326 11.037 9.869 -0.3073 -0.1105 -1.1350 1274TIP3 H260397 6.405 10.942 9.956 -2.0702 -1.9140 -1.4276 1275TIP3 OH260398 5.023 10.114 0.019 0.3286 0.4611 -0.4445 1275TIP3 H160399 5.015 10.072 0.104 -2.3083 1.1527 -0.2538 1275TIP3 H260400 5.033 10.207 0.040 1.5588 0.4453 -0.9002 1276TIP3 OH260401 1.430 7.592 10.074 -0.1101 0.0523 0.5503 1276TIP3 H160402 1.426 7.525 10.006 -1.3949 -0.1378 0.7899 1276TIP3 H260403 1.400 7.672 10.032 1.0981 0.4313 0.3562 1277TIP3 OH260404 8.782 2.455 8.760 -0.2188 -0.1124 -0.2101 1277TIP3 H160405 8.779 2.470 8.665 0.2172 0.1651 -0.1862 1277TIP3 H260406 8.876 2.455 8.781 -0.3252 2.0014 0.5383 1278TIP3 OH260407 3.839 0.220 12.791 0.1566 -0.1147 -0.2551 1278TIP3 H160408 3.864 0.233 12.700 1.0879 -0.4725 -0.0595 1278TIP3 H260409 3.821 0.308 12.824 1.0935 0.1566 -0.4341 1279TIP3 OH260410 3.889 0.761 9.167 -0.5144 0.1918 -0.4001 1279TIP3 H160411 3.847 0.771 9.253 -0.8213 0.8839 -0.6254 1279TIP3 H260412 3.892 0.666 9.153 -0.4339 0.0744 0.3887 1280TIP3 OH260413 7.914 0.369 10.773 0.2798 -0.0475 -0.2714 1280TIP3 H160414 7.941 0.374 10.682 1.2377 3.0770 0.0827 1280TIP3 H260415 7.995 0.355 10.822 -0.4391 -4.3341 0.1386 1281TIP3 OH260416 6.454 8.636 10.705 0.0677 0.1937 -0.3848 1281TIP3 H160417 6.371 8.640 10.751 1.2210 0.1569 1.8674 1281TIP3 H260418 6.516 8.602 10.770 1.6856 -0.5922 -2.2166 1282TIP3 OH260419 8.342 6.381 8.775 0.2452 -0.1544 -0.5935 1282TIP3 H160420 8.268 6.335 8.737 0.6412 -2.3285 1.0611 1282TIP3 H260421 8.396 6.407 8.700 -1.1627 -0.3403 -1.7023 1283TIP3 OH260422 1.790 4.237 9.218 -0.4007 -0.6937 0.6184 1283TIP3 H160423 1.775 4.147 9.249 2.3212 -1.1317 0.9384 1283TIP3 H260424 1.881 4.237 9.188 -0.7270 1.6503 -0.6382 1284TIP3 OH260425 6.502 10.619 10.094 0.1435 -0.0575 0.0272 1284TIP3 H160426 6.566 10.553 10.066 0.4761 0.3066 -0.0677 1284TIP3 H260427 6.434 10.568 10.138 0.2727 -0.4933 -0.2699 1285TIP3 OH260428 5.463 3.092 12.075 -0.4345 0.0519 0.4584 1285TIP3 H160429 5.532 3.092 12.142 -1.6187 -1.8092 1.7871 1285TIP3 H260430 5.381 3.099 12.124 -1.2632 1.1467 -1.0066 1286TIP3 OH260431 4.456 3.260 0.352 0.3013 -0.3473 0.3352 1286TIP3 H160432 4.479 3.168 0.337 1.2041 -0.4549 2.1274 1286TIP3 H260433 4.540 3.306 0.355 -0.1344 0.5495 -0.4451 1287TIP3 OH260434 2.472 1.174 3.299 0.1399 0.2656 0.0883 1287TIP3 H160435 2.402 1.154 3.361 0.0730 0.7018 0.1622 1287TIP3 H260436 2.431 1.162 3.213 0.0500 0.2569 0.1316 1288TIP3 OH260437 7.358 1.392 12.108 -0.0870 -0.2581 0.1082 1288TIP3 H160438 7.385 1.440 12.186 0.5234 0.0899 -0.3090 1288TIP3 H260439 7.429 1.405 12.045 -0.9761 0.2431 -0.8385 1289TIP3 OH260440 4.308 1.391 13.175 -0.4026 0.3955 -0.4644 1289TIP3 H160441 4.360 1.315 13.200 1.3396 1.2568 -1.3182 1289TIP3 H260442 4.319 1.453 13.247 -0.5771 0.4329 -0.4684 1290TIP3 OH260443 5.366 2.006 9.646 0.3089 0.0971 -0.3344 1290TIP3 H160444 5.390 1.914 9.652 -1.8556 -0.8809 -3.7166 1290TIP3 H260445 5.274 2.009 9.671 0.6687 1.6147 0.9536 1291TIP3 OH260446 1.557 3.275 9.530 -0.3159 -0.1980 0.0655 1291TIP3 H160447 1.467 3.306 9.523 0.3284 1.7548 -0.3988 1291TIP3 H260448 1.557 3.190 9.486 -1.9914 -0.4475 0.4713 1292TIP3 OH260449 7.506 9.432 3.848 -0.5359 -0.7649 0.2543 1292TIP3 H160450 7.476 9.391 3.766 -0.8546 -0.8223 0.3960 1292TIP3 H260451 7.575 9.492 3.821 0.7306 -2.2199 0.1783 1293TIP3 OH260452 7.058 11.106 2.475 0.3254 -0.0295 0.3038 1293TIP3 H160453 7.121 11.052 2.523 -1.7494 -0.0629 3.3119 1293TIP3 H260454 7.003 11.044 2.429 1.3404 -0.0940 -0.8656 1294TIP3 OH260455 6.547 0.529 1.078 -0.1454 0.6716 0.3265 1294TIP3 H160456 6.623 0.545 1.022 0.3199 -0.1397 0.7031 1294TIP3 H260457 6.474 0.517 1.018 0.2838 0.1302 -0.0906 1295TIP3 OH260458 9.573 2.316 12.685 0.1232 -0.1421 -0.4753 1295TIP3 H160459 9.493 2.369 12.688 0.7074 0.7405 -0.1548 1295TIP3 H260460 9.548 2.232 12.724 -0.7260 0.0169 -0.6642 1296TIP3 OH260461 4.319 3.168 10.440 -0.4480 0.3891 0.3985 1296TIP3 H160462 4.398 3.116 10.457 0.6948 2.0787 0.5388 1296TIP3 H260463 4.257 3.106 10.403 0.3094 -1.3730 1.9626 1297TIP3 OH260464 3.000 2.170 9.491 -0.5606 -0.4435 0.2291 1297TIP3 H160465 3.022 2.106 9.559 -0.1514 -1.5680 -0.9223 1297TIP3 H260466 2.908 2.152 9.470 -0.7177 -0.0265 0.5582 1298TIP3 OH260467 5.375 9.212 1.245 -0.1352 0.2218 -0.5420 1298TIP3 H160468 5.375 9.244 1.155 -1.0425 1.2233 -0.2094 1298TIP3 H260469 5.359 9.289 1.298 -1.3204 -0.6009 0.3645 1299TIP3 OH260470 6.727 5.320 1.959 0.4549 -0.2320 -0.0480 1299TIP3 H160471 6.731 5.321 1.863 1.1674 -0.9760 -0.0363 1299TIP3 H260472 6.642 5.283 1.979 0.4171 -0.3393 -0.4001 1300TIP3 OH260473 4.495 0.289 8.142 0.9141 -0.6081 -0.2671 1300TIP3 H160474 4.452 0.205 8.125 -2.9282 0.7958 1.4791 1300TIP3 H260475 4.541 0.276 8.225 0.2923 -1.0278 0.0218 1301TIP3 OH260476 2.865 6.753 13.103 -0.4030 0.1647 0.0705 1301TIP3 H160477 2.912 6.670 13.110 -1.0897 -0.1126 2.1232 1301TIP3 H260478 2.860 6.786 13.193 -2.6000 1.0395 -0.3003 1302TIP3 OH260479 5.505 11.184 11.969 -0.0408 0.4426 -0.4546 1302TIP3 H160480 5.425 11.196 11.918 -0.1181 0.7161 -0.2692 1302TIP3 H260481 5.572 11.232 11.920 -0.2040 1.0585 -0.0785 1303TIP3 OH260482 9.514 2.930 -0.027 -0.4626 0.2116 -0.0135 1303TIP3 H160483 9.541 2.948 0.063 -0.1909 4.0011 -0.6595 1303TIP3 H260484 9.421 2.908 -0.020 -0.6857 1.3728 1.1902 1304TIP3 OH260485 3.293 4.419 0.067 0.5655 -0.1729 -0.1674 1304TIP3 H160486 3.325 4.468 -0.009 0.2138 -1.6065 -1.3018 1304TIP3 H260487 3.249 4.343 0.029 -1.2175 -0.0221 1.4278 1305TIP3 OH260488 2.764 1.669 10.165 -0.2303 0.8735 0.0480 1305TIP3 H160489 2.773 1.732 10.237 1.4691 -0.5586 1.1787 1305TIP3 H260490 2.691 1.702 10.113 0.0591 3.3010 1.0538 1306TIP3 OH260491 7.201 7.287 11.341 -0.2364 0.0410 -0.0654 1306TIP3 H160492 7.171 7.304 11.430 1.6290 1.2341 0.3685 1306TIP3 H260493 7.257 7.361 11.319 -0.8817 -0.0626 -2.3641 1307TIP3 OH260494 6.366 11.312 10.814 -0.1559 -0.5749 0.3142 1307TIP3 H160495 6.352 11.235 10.869 0.1666 -0.2090 0.9199 1307TIP3 H260496 6.279 11.349 10.802 -0.5789 -1.9664 -1.4098 1308TIP3 OH260497 8.155 8.590 12.433 0.7515 -0.3321 0.4164 1308TIP3 H160498 8.067 8.588 12.394 0.0085 -0.6758 2.0338 1308TIP3 H260499 8.180 8.682 12.431 0.8961 -0.3771 -1.1564 1309TIP3 OH260500 9.221 1.890 11.458 -0.0230 0.2267 0.3322 1309TIP3 H160501 9.268 1.840 11.525 0.7361 0.2550 -0.1595 1309TIP3 H260502 9.281 1.961 11.435 0.4456 -0.6775 -1.4959 1310TIP3 OH260503 5.707 8.677 11.785 -0.0586 -0.2308 0.2456 1310TIP3 H160504 5.643 8.721 11.729 0.7126 1.3160 0.5389 1310TIP3 H260505 5.661 8.664 11.868 -0.1480 0.4600 0.3079 1311TIP3 OH260506 10.828 6.605 10.093 0.0805 -0.4716 0.1168 1311TIP3 H160507 10.897 6.654 10.138 1.6536 -2.1168 -0.3952 1311TIP3 H260508 10.780 6.562 10.163 -3.7570 4.3752 1.0218 1312TIP3 OH260509 6.676 1.391 0.167 -0.3679 0.8474 -0.1936 1312TIP3 H160510 6.616 1.464 0.148 0.1316 1.7055 1.3141 1312TIP3 H260511 6.695 1.400 0.261 -1.2427 -1.9517 0.3521 1313TIP3 OH260512 5.478 3.435 12.825 0.5319 0.0134 0.3638 1313TIP3 H160513 5.387 3.455 12.845 0.6691 -0.2852 1.3639 1313TIP3 H260514 5.482 3.433 12.729 -1.3510 -3.5760 0.1789 1314TIP3 OH260515 3.271 4.070 10.434 0.3633 0.1196 -0.3572 1314TIP3 H160516 3.226 3.985 10.427 0.6697 0.0729 -2.3775 1314TIP3 H260517 3.353 4.056 10.387 1.8893 0.6366 2.0105 1315TIP3 OH260518 11.070 5.051 4.339 0.7535 -0.2608 -0.0028 1315TIP3 H160519 11.062 5.070 4.246 0.0561 -0.1490 0.0784 1315TIP3 H260520 11.091 4.957 4.342 -1.7355 -0.8823 -0.2006 1316TIP3 OH260521 7.782 2.588 10.571 0.1448 0.4848 -0.3056 1316TIP3 H160522 7.848 2.651 10.602 -1.6524 1.8372 0.9598 1316TIP3 H260523 7.780 2.600 10.476 2.2344 -0.1691 -0.4937 1317TIP3 OH260524 3.301 4.173 11.006 0.0275 -0.0557 0.0868 1317TIP3 H160525 3.329 4.161 10.915 0.2609 0.9677 0.0169 1317TIP3 H260526 3.380 4.205 11.051 -0.8469 2.4352 -0.0128 1318TIP3 OH260527 9.906 0.840 9.279 0.3807 0.7409 0.3845 1318TIP3 H160528 9.998 0.821 9.297 0.5681 2.8074 1.8686 1318TIP3 H260529 9.861 0.821 9.362 -0.7363 -1.0508 -0.5482 1319TIP3 OH260530 6.049 10.150 10.918 -0.1828 -0.1951 0.1950 1319TIP3 H160531 6.037 10.244 10.933 0.0972 -0.2724 0.9586 1319TIP3 H260532 5.970 10.109 10.954 -0.5460 -0.2224 -0.6072 1320TIP3 OH260533 4.656 0.348 11.242 0.1421 -0.3589 0.1084 1320TIP3 H160534 4.749 0.370 11.235 0.2943 -0.0730 2.3647 1320TIP3 H260535 4.644 0.273 11.185 2.0238 -1.1261 0.6721 1321TIP3 OH260536 9.352 3.696 8.033 -0.1361 -0.4029 0.1485 1321TIP3 H160537 9.385 3.606 8.034 0.8380 -0.0667 1.4446 1321TIP3 H260538 9.427 3.748 8.061 -1.4468 0.5258 2.1284 1322TIP3 OH260539 6.246 3.232 12.571 -0.5717 0.0383 -0.3616 1322TIP3 H160540 6.313 3.173 12.607 1.3972 1.6266 -1.2321 1322TIP3 H260541 6.243 3.209 12.478 1.3834 2.2379 -1.0565 1323TIP3 OH260542 5.058 10.434 11.018 -0.0146 -0.6088 -0.3215 1323TIP3 H160543 5.143 10.476 11.026 -1.0235 1.6040 -0.4352 1323TIP3 H260544 5.072 10.345 11.049 2.2185 -0.1745 0.0862 1324TIP3 OH260545 11.580 3.573 12.612 0.2573 0.2824 0.6402 1324TIP3 H160546 11.644 3.503 12.621 -0.4358 -0.5411 -0.5665 1324TIP3 H260547 11.627 3.643 12.567 0.8269 0.4385 1.4553 1325TIP3 OH260548 9.957 10.576 9.465 0.1791 0.0575 0.4578 1325TIP3 H160549 9.869 10.592 9.500 -0.2477 -2.7536 0.9103 1325TIP3 H260550 9.946 10.581 9.370 -1.0422 -2.4031 0.3998 1326TIP3 OH260551 6.024 1.708 11.142 -0.0074 0.0284 0.6382 1326TIP3 H160552 5.975 1.748 11.213 1.0213 -0.1822 1.4874 1326TIP3 H260553 6.079 1.779 11.108 0.6105 -0.2486 1.0560 1327TIP3 OH260554 9.856 0.820 9.561 -0.2378 0.5488 -0.0749 1327TIP3 H160555 9.869 0.765 9.638 -0.5728 -0.1585 -0.5050 1327TIP3 H260556 9.886 0.907 9.587 -0.4936 0.3540 0.8982 1328TIP3 OH260557 8.301 3.655 0.916 -0.2992 0.1680 0.3866 1328TIP3 H160558 8.292 3.707 0.996 1.3283 -1.0684 1.4407 1328TIP3 H260559 8.246 3.578 0.931 0.3414 -0.2739 0.5321 1329TIP3 OH260560 7.945 7.116 13.517 0.2354 -0.0989 0.2091 1329TIP3 H160561 7.862 7.067 13.522 0.7805 -0.9858 0.8203 1329TIP3 H260562 7.929 7.194 13.571 -0.7309 0.5629 -0.9848 1330TIP3 OH260563 2.847 3.807 12.686 0.5953 -0.4291 0.1974 1330TIP3 H160564 2.768 3.757 12.663 -0.1650 -0.3633 2.4131 1330TIP3 H260565 2.838 3.823 12.780 2.4699 1.0144 0.1769 1331TIP3 OH260566 7.781 11.326 1.689 -0.1220 -0.1307 -0.2675 1331TIP3 H160567 7.746 11.412 1.711 -0.6207 -0.8172 1.9609 1331TIP3 H260568 7.812 11.291 1.773 1.7843 -1.3840 -1.4212 1332TIP3 OH260569 3.898 6.388 0.127 0.1614 -0.0882 -0.3456 1332TIP3 H160570 3.882 6.336 0.206 0.9635 -0.4406 -0.4035 1332TIP3 H260571 3.993 6.384 0.115 0.4995 2.6880 0.5466 1333TIP3 OH260572 2.702 0.256 13.460 -0.0431 -0.6559 0.1107 1333TIP3 H160573 2.756 0.236 13.537 1.4849 -0.3594 -0.8341 1333TIP3 H260574 2.742 0.204 13.390 0.3796 1.2209 -1.0983 1334TIP3 OH260575 2.435 9.541 3.215 -0.4157 0.1068 0.4096 1334TIP3 H160576 2.424 9.541 3.120 -0.3568 2.2647 0.3521 1334TIP3 H260577 2.396 9.458 3.244 -2.3446 0.3450 -1.2821 1335TIP3 OH260578 8.617 2.556 11.029 -0.2150 -0.5319 -0.0812 1335TIP3 H160579 8.573 2.556 11.114 0.9619 1.5139 0.5819 1335TIP3 H260580 8.627 2.649 11.007 -0.2248 -1.0119 -2.3313 1336TIP3 OH260581 8.819 1.772 12.646 0.0373 0.0428 0.3156 1336TIP3 H160582 8.756 1.705 12.619 0.8719 -0.9847 0.8475 1336TIP3 H260583 8.828 1.827 12.568 -1.9470 0.5947 0.4036 1337TIP3 OH260584 7.786 2.645 9.862 0.4641 -0.2647 -0.0070 1337TIP3 H160585 7.739 2.563 9.881 1.1850 -0.1868 2.4653 1337TIP3 H260586 7.724 2.697 9.812 -1.3596 -0.9567 1.4193 1338TIP3 OH260587 1.765 0.605 12.020 -0.3119 0.0652 0.5541 1338TIP3 H160588 1.749 0.602 11.926 1.6537 0.9642 0.1558 1338TIP3 H260589 1.747 0.515 12.050 4.1083 -1.8531 -1.6415 1339TIP3 OH260590 9.927 4.793 10.299 0.0446 0.6586 -0.5455 1339TIP3 H160591 9.839 4.827 10.283 -1.0987 -0.7704 2.0831 1339TIP3 H260592 9.957 4.764 10.213 -2.0338 1.2389 -1.5334 1340TIP3 OH260593 9.820 10.371 11.161 0.8497 0.3020 0.1104 1340TIP3 H160594 9.796 10.279 11.148 0.9091 0.3375 -0.2838 1340TIP3 H260595 9.740 10.412 11.192 0.1044 0.5933 -1.9981 1341TIP3 OH260596 11.266 2.085 0.414 -0.0403 0.4029 0.2551 1341TIP3 H160597 11.175 2.056 0.400 0.3004 -0.2525 -0.7664 1341TIP3 H260598 11.278 2.155 0.350 0.3782 0.0127 -0.1008 1342TIP3 OH260599 7.603 4.768 0.174 0.1511 -0.2266 -0.7560 1342TIP3 H160600 7.688 4.724 0.170 1.3203 1.5932 1.7097 1342TIP3 H260601 7.620 4.856 0.140 -0.3319 0.6542 1.1711 1343TIP3 OH260602 2.786 5.740 9.748 -0.3321 0.1283 -0.0970 1343TIP3 H160603 2.788 5.825 9.704 -1.9680 0.0789 -0.3287 1343TIP3 H260604 2.697 5.708 9.734 0.1714 -1.4972 0.2427 1344TIP3 OH260605 9.109 2.715 12.579 0.2864 -0.2065 -0.6111 1344TIP3 H160606 9.073 2.773 12.646 -1.4100 -0.6491 -1.0781 1344TIP3 H260607 9.198 2.748 12.563 -0.8091 2.7079 -1.3116 1345TIP3 OH260608 4.837 0.853 10.306 -0.5402 -0.0809 0.6688 1345TIP3 H160609 4.860 0.942 10.332 4.0757 0.0484 -2.7623 1345TIP3 H260610 4.791 0.863 10.223 -1.7706 -0.9165 1.2222 1346TIP3 OH260611 1.283 7.208 9.538 0.4069 -0.4399 -0.1713 1346TIP3 H160612 1.281 7.150 9.462 -0.9317 -1.0440 0.2810 1346TIP3 H260613 1.268 7.149 9.613 -0.7051 0.4205 0.3181 1347TIP3 OH260614 0.432 2.782 10.183 -0.3193 -0.4701 0.1495 1347TIP3 H160615 0.363 2.847 10.198 0.1981 -0.0610 0.8487 1347TIP3 H260616 0.505 2.833 10.146 0.1643 -0.5948 0.8963 1348TIP3 OH260617 10.834 1.975 10.426 0.1214 -0.0034 0.5006 1348TIP3 H160618 10.788 1.893 10.443 -0.0747 0.3580 1.8487 1348TIP3 H260619 10.892 1.987 10.502 2.4766 -0.4318 -1.1101 1349TIP3 OH260620 3.816 9.325 10.160 -0.0136 -0.1117 0.6378 1349TIP3 H160621 3.874 9.327 10.237 -0.0693 -0.4411 0.6881 1349TIP3 H260622 3.843 9.247 10.111 1.9102 1.5618 -1.1610 1350TIP3 OH260623 8.449 1.270 10.152 0.0948 0.6083 0.0734 1350TIP3 H160624 8.408 1.335 10.209 0.2807 1.3949 -0.6752 1350TIP3 H260625 8.538 1.301 10.140 0.1808 0.2221 -0.3030 1351TIP3 OH260626 6.414 0.079 9.204 0.2148 0.2884 0.1310 1351TIP3 H160627 6.411 -0.017 9.204 3.5371 0.0886 -0.1072 1351TIP3 H260628 6.448 0.101 9.291 -1.2980 1.3695 0.4914 1352TIP3 OH260629 0.446 9.878 12.378 0.2306 0.1981 -0.0956 1352TIP3 H160630 0.387 9.928 12.322 -0.6328 -0.6618 0.0125 1352TIP3 H260631 0.475 9.940 12.445 1.6539 1.3760 -1.7192 1353TIP3 OH260632 5.887 7.093 12.197 0.1853 0.4873 0.5222 1353TIP3 H160633 5.801 7.119 12.164 -0.0326 -0.3319 0.4230 1353TIP3 H260634 5.910 7.160 12.261 -0.7299 0.4698 0.8711 1354TIP3 OH260635 5.150 1.780 11.490 0.0561 -0.3855 -0.0671 1354TIP3 H160636 5.084 1.776 11.421 -2.5827 -3.5042 2.2945 1354TIP3 H260637 5.212 1.711 11.468 -0.9365 -1.5671 0.6571 1355TIP3 OH260638 7.655 0.736 9.273 0.5796 -0.0826 0.1848 1355TIP3 H160639 7.709 0.705 9.200 0.4115 -0.6604 0.2987 1355TIP3 H260640 7.646 0.659 9.330 -1.7309 -0.4961 -0.6357 1356TIP3 OH260641 4.713 11.089 9.825 0.2917 -0.6012 -0.6720 1356TIP3 H160642 4.693 11.062 9.735 1.8666 0.0060 -1.2555 1356TIP3 H260643 4.655 11.036 9.880 -1.3888 -0.3181 -2.0719 1357TIP3 OH260644 11.591 0.243 9.604 0.0520 0.2985 -0.0613 1357TIP3 H160645 11.575 0.319 9.660 -0.8629 1.2403 -1.5065 1357TIP3 H260646 11.647 0.276 9.534 1.2509 -0.8728 0.3071 1358TIP3 OH260647 4.745 10.495 12.017 0.7664 -0.2252 0.3032 1358TIP3 H160648 4.779 10.415 11.977 -1.5576 -0.7603 -0.7851 1358TIP3 H260649 4.753 10.562 11.948 -0.8743 -0.5199 -0.2145 1359TIP3 OH260650 5.419 4.659 3.371 0.2550 -0.0980 0.3317 1359TIP3 H160651 5.461 4.695 3.450 -0.5101 -1.5027 1.4250 1359TIP3 H260652 5.447 4.567 3.369 -0.0427 -0.1794 -0.8441 1360TIP3 OH260653 7.888 9.895 12.060 0.5434 0.0421 -0.1408 1360TIP3 H160654 7.841 9.854 11.987 -0.0481 0.4991 -0.0298 1360TIP3 H260655 7.877 9.835 12.133 1.1871 -0.4468 -0.4333 1361TIP3 OH260656 3.631 2.768 11.502 -0.1542 0.6627 -0.5081 1361TIP3 H160657 3.554 2.821 11.524 -0.1682 -0.2052 1.8853 1361TIP3 H260658 3.596 2.699 11.444 -1.0763 0.6183 0.0749 1362TIP3 OH260659 8.157 3.725 9.103 -0.3338 -0.5423 0.0751 1362TIP3 H160660 8.132 3.754 9.191 -2.6573 0.0551 -0.7026 1362TIP3 H260661 8.099 3.650 9.085 0.3863 -0.9110 -0.8066 1363TIP3 OH260662 9.253 3.005 4.832 -0.0470 -0.0873 0.3037 1363TIP3 H160663 9.340 2.969 4.813 -0.3598 -0.8966 0.3680 1363TIP3 H260664 9.226 3.046 4.749 0.0009 -0.6721 -0.0091 1364TIP3 OH260665 11.237 4.571 8.803 -0.5821 0.2301 0.4304 1364TIP3 H160666 11.174 4.549 8.735 -0.3376 0.5009 0.1152 1364TIP3 H260667 11.318 4.589 8.756 -0.8043 1.9899 0.6502 1365TIP3 OH260668 8.287 11.031 11.240 -0.0013 -0.4412 -0.5189 1365TIP3 H160669 8.282 10.996 11.329 -0.5359 0.8873 0.0025 1365TIP3 H260670 8.317 11.121 11.251 -0.4417 -0.1372 -1.6384 1366TIP3 OH260671 6.453 0.391 0.664 -0.3672 -0.2956 -0.9650 1366TIP3 H160672 6.506 0.325 0.619 -0.6703 0.2178 -2.0968 1366TIP3 H260673 6.379 0.406 0.606 -0.0704 1.3915 -0.9415 1367TIP3 OH260674 3.172 11.194 9.594 0.4322 0.4594 -0.0375 1367TIP3 H160675 3.194 11.115 9.545 1.7151 1.0685 -0.4623 1367TIP3 H260676 3.255 11.222 9.634 -0.0305 1.5276 0.2107 1368TIP3 OH260677 4.671 1.843 13.426 0.3606 0.1531 -0.3924 1368TIP3 H160678 4.611 1.794 13.482 0.6116 -0.7065 -0.8643 1368TIP3 H260679 4.758 1.814 13.453 0.5361 0.7477 -0.3052 1369TIP3 OH260680 9.173 8.338 8.698 -0.3133 0.4910 -0.1329 1369TIP3 H160681 9.079 8.340 8.679 -0.2759 3.1546 -0.5226 1369TIP3 H260682 9.202 8.253 8.667 -2.3567 0.1578 -1.3280 1370TIP3 OH260683 8.298 9.044 12.147 0.0276 0.1890 0.1446 1370TIP3 H160684 8.364 9.112 12.161 -0.2198 0.0239 2.4477 1370TIP3 H260685 8.348 8.965 12.128 0.6495 -0.1833 2.9313 1371TIP3 OH260686 0.940 11.495 4.345 -0.4238 -0.0128 0.0680 1371TIP3 H160687 0.890 11.413 4.342 -0.2624 -0.0792 -1.2393 1371TIP3 H260688 0.913 11.544 4.268 -0.0363 0.8935 0.4869 1372TIP3 OH260689 5.864 4.442 12.304 -0.0200 0.2682 0.0196 1372TIP3 H160690 5.899 4.482 12.225 -0.5185 -0.3988 -0.5496 1372TIP3 H260691 5.938 4.392 12.340 0.7673 2.0614 1.0280 1373TIP3 OH260692 6.133 0.961 11.540 0.5235 0.4377 0.5650 1373TIP3 H160693 6.055 0.998 11.582 -0.0992 -1.1399 0.8681 1373TIP3 H260694 6.183 0.924 11.613 1.1594 0.7152 0.2736 1374TIP3 OH260695 3.273 1.978 1.328 0.1090 -0.0879 -0.5053 1374TIP3 H160696 3.257 1.991 1.422 -0.7208 0.9206 -0.7705 1374TIP3 H260697 3.194 2.011 1.286 1.3254 1.4614 -1.6880 1375TIP3 OH260698 1.187 6.245 11.439 -0.2863 -0.3923 -0.0301 1375TIP3 H160699 1.097 6.212 11.439 -1.0699 1.5954 -0.4896 1375TIP3 H260700 1.219 6.228 11.351 -0.4232 -0.5357 -0.0535 1376TIP3 OH260701 8.383 1.643 11.363 -0.2627 -0.0714 0.4386 1376TIP3 H160702 8.303 1.651 11.414 -1.1459 0.5813 -0.9894 1376TIP3 H260703 8.355 1.609 11.278 0.8975 0.5509 -0.2298 1377TIP3 OH260704 0.168 11.047 12.198 -0.4072 0.4459 -0.6048 1377TIP3 H160705 0.253 11.074 12.160 -0.3286 0.1903 -0.6102 1377TIP3 H260706 0.188 11.026 12.289 -0.3080 -0.4054 -0.8177 1378TIP3 OH260707 4.001 8.563 12.752 0.4341 0.5151 0.4928 1378TIP3 H160708 4.061 8.520 12.813 2.0253 1.3866 -0.3847 1378TIP3 H260709 4.027 8.655 12.754 0.8304 0.5086 -1.7843 1379TIP3 OH260710 0.056 0.005 9.830 -0.5720 0.4030 0.5895 1379TIP3 H160711 0.036 0.009 9.737 -0.6124 -0.4384 0.5511 1379TIP3 H260712 0.107 0.084 9.848 0.4348 0.0057 -0.3947 1380TIP3 OH260713 8.004 7.564 9.283 0.3212 -0.2733 0.5576 1380TIP3 H160714 8.007 7.507 9.206 1.6699 0.5456 -0.0251 1380TIP3 H260715 7.971 7.647 9.251 0.2603 -0.1225 0.9998 1381TIP3 OH260716 0.735 10.873 2.477 -0.3018 0.4248 0.4598 1381TIP3 H160717 0.639 10.870 2.468 -0.3607 1.4984 0.6487 1381TIP3 H260718 0.759 10.782 2.498 -1.0602 -0.3037 -1.5195 1382TIP3 OH260719 10.869 0.528 11.856 -0.1339 0.3195 0.3913 1382TIP3 H160720 10.850 0.612 11.899 0.6034 0.7203 -0.0524 1382TIP3 H260721 10.787 0.505 11.812 -0.9839 -0.2237 2.1796 1383TIP3 OH260722 8.054 11.265 12.488 0.0218 0.4973 0.5547 1383TIP3 H160723 8.018 11.219 12.412 -0.3350 0.7866 0.5415 1383TIP3 H260724 8.147 11.243 12.488 -0.1672 -0.3543 0.6480 1384TIP3 OH260725 9.888 1.131 2.694 -0.2063 0.5611 0.5240 1384TIP3 H160726 9.848 1.123 2.607 -1.7781 2.5859 0.9790 1384TIP3 H260727 9.971 1.084 2.687 0.3887 1.8300 -2.5125 1385TIP3 OH260728 9.014 10.987 12.687 -0.3371 -0.1937 -0.4536 1385TIP3 H160729 9.038 10.897 12.711 -0.9895 -0.0088 1.0224 1385TIP3 H260730 9.095 11.037 12.700 -0.2804 -0.3721 -0.0902 1386TIP3 OH260731 2.065 9.533 1.330 0.5130 -0.4885 -0.1558 1386TIP3 H160732 2.114 9.562 1.407 0.3496 -0.9313 0.1217 1386TIP3 H260733 2.131 9.519 1.263 0.9125 -2.0409 0.5098 1387TIP3 OH260734 3.468 5.078 1.220 -0.2893 -0.0630 0.3768 1387TIP3 H160735 3.499 5.045 1.136 -0.7461 -0.8162 0.4921 1387TIP3 H260736 3.390 5.129 1.199 0.4530 1.0159 0.1908 1388TIP3 OH260737 5.247 0.738 0.457 -0.2827 0.6283 0.2316 1388TIP3 H160738 5.251 0.660 0.513 -0.6881 1.7912 1.9750 1388TIP3 H260739 5.334 0.746 0.420 0.3255 0.3592 1.5340 1389TIP3 OH260740 4.704 7.762 11.516 -0.1793 0.1293 -0.5816 1389TIP3 H160741 4.787 7.722 11.494 -0.9643 -1.2149 -1.1972 1389TIP3 H260742 4.690 7.828 11.448 0.6861 0.8549 -0.0804 1390TIP3 OH260743 3.069 3.085 9.581 0.5634 0.4629 -0.6222 1390TIP3 H160744 3.047 3.136 9.503 0.9602 1.7242 0.0589 1390TIP3 H260745 3.051 3.144 9.654 -1.7047 -1.3167 0.4176 1391TIP3 OH260746 8.632 1.311 12.815 0.1749 0.0117 -0.1582 1391TIP3 H160747 8.664 1.336 12.902 1.7074 -2.5022 0.1035 1391TIP3 H260748 8.616 1.217 12.821 -2.0622 0.1866 -1.9577 1392TIP3 OH260749 11.243 6.882 12.295 0.1156 1.0457 0.4085 1392TIP3 H160750 11.324 6.924 12.266 -0.0325 0.8304 -0.3554 1392TIP3 H260751 11.211 6.836 12.217 1.4448 -2.4284 1.7407 1393TIP3 OH260752 9.497 6.644 11.661 0.0137 -0.1891 0.1014 1393TIP3 H160753 9.467 6.714 11.603 -0.0597 -1.2224 -1.1611 1393TIP3 H260754 9.587 6.626 11.633 -0.1098 -0.8781 0.1322 1394TIP3 OH260755 9.172 3.793 0.234 0.0777 -0.6455 0.0200 1394TIP3 H160756 9.078 3.795 0.220 0.1712 0.2984 -0.6070 1394TIP3 H260757 9.187 3.719 0.293 -1.2843 0.5039 1.9029 1395TIP3 OH260758 3.183 2.686 13.374 0.4258 0.1196 -0.3154 1395TIP3 H160759 3.155 2.772 13.403 -1.3491 -1.1058 1.8671 1395TIP3 H260760 3.275 2.698 13.349 0.4871 2.4407 0.7745 1396TIP3 OH260761 3.708 0.756 8.965 -0.4347 -0.3539 0.1597 1396TIP3 H160762 3.666 0.680 9.005 -4.0356 1.1828 -0.3167 1396TIP3 H260763 3.783 0.774 9.021 -1.4035 -2.2697 2.2358 1397TIP3 OH260764 8.540 11.432 11.053 0.4519 -0.7821 -0.4623 1397TIP3 H160765 8.474 11.449 10.986 0.9786 -0.9318 -1.0287 1397TIP3 H260766 8.559 11.338 11.045 0.5564 -0.7903 -0.1428 1398TIP3 OH260767 9.685 6.766 8.789 -0.5944 0.4576 -0.6690 1398TIP3 H160768 9.664 6.849 8.830 0.4986 0.6692 -0.5165 1398TIP3 H260769 9.779 6.772 8.769 -0.5955 -0.5688 -1.0301 1399TIP3 OH260770 0.028 1.757 3.759 0.0579 -0.4856 -0.1828 1399TIP3 H160771 0.002 1.842 3.724 0.9917 0.1356 0.5578 1399TIP3 H260772 0.108 1.735 3.710 -0.4277 -1.1668 -0.6887 1400TIP3 OH260773 1.567 3.498 3.797 -0.3780 -1.0063 -0.2276 1400TIP3 H160774 1.498 3.435 3.813 -1.0554 0.2624 2.3266 1400TIP3 H260775 1.637 3.474 3.858 -0.3857 0.2657 0.3208 1401TIP3 OH260776 10.539 1.055 11.759 0.6769 -0.2028 -0.2863 1401TIP3 H160777 10.603 1.125 11.770 1.0227 -0.6725 0.8484 1401TIP3 H260778 10.584 0.990 11.705 0.3489 0.4326 -1.3556 1402TIP3 OH260779 9.085 9.922 10.798 -0.7420 0.0573 0.4884 1402TIP3 H160780 9.045 9.941 10.714 -1.3809 -1.4003 0.4315 1402TIP3 H260781 9.149 9.853 10.779 -0.2096 0.3941 1.0399 1403TIP3 OH260782 4.019 7.687 10.873 -0.2587 -0.2149 -0.0133 1403TIP3 H160783 3.978 7.694 10.959 0.4581 1.6378 0.2305 1403TIP3 H260784 4.067 7.604 10.876 0.9937 0.5092 1.9776 1404TIP3 OH260785 8.917 3.935 12.375 0.0631 0.2897 -0.2870 1404TIP3 H160786 8.838 3.933 12.321 -1.8446 0.5762 2.3196 1404TIP3 H260787 8.949 3.845 12.373 -0.5096 0.0862 -1.0922 1405TIP3 OH260788 6.010 0.991 10.638 -0.0245 0.6603 0.1642 1405TIP3 H160789 5.955 1.068 10.652 0.8042 1.1768 0.6426 1405TIP3 H260790 6.084 1.024 10.587 0.3928 0.2093 0.4723 1406TIP3 OH260791 8.685 1.074 1.328 0.0312 0.1430 -0.6137 1406TIP3 H160792 8.694 1.014 1.253 -0.7241 0.7767 -1.2261 1406TIP3 H260793 8.592 1.073 1.348 -0.0423 1.3696 -0.8485 1407TIP3 OH260794 5.168 0.938 9.785 -0.3031 -0.0573 0.3661 1407TIP3 H160795 5.103 0.903 9.724 -0.7976 -0.2555 1.0027 1407TIP3 H260796 5.158 1.033 9.778 -1.0892 -0.0888 0.9043 1408TIP3 OH260797 0.175 11.523 9.142 -0.2824 -0.0827 -0.8710 1408TIP3 H160798 0.088 11.482 9.134 0.2638 -1.4281 -0.2583 1408TIP3 H260799 0.199 11.546 9.052 -2.2704 2.5857 -0.8357 1409TIP3 OH260800 8.359 5.813 9.964 -0.0528 0.0305 -0.2729 1409TIP3 H160801 8.321 5.879 10.022 0.8391 -0.2392 0.6429 1409TIP3 H260802 8.284 5.778 9.915 -0.7637 0.5228 0.4424 1410TIP3 OH260803 3.330 2.966 10.273 -0.1459 -0.0405 0.5573 1410TIP3 H160804 3.238 2.946 10.292 -0.7967 0.6838 -1.4755 1410TIP3 H260805 3.342 2.934 10.183 0.9178 1.8608 -0.0295 1411TIP3 OH260806 2.836 1.710 9.481 -0.0811 0.0018 0.7093 1411TIP3 H160807 2.901 1.710 9.410 -1.2761 0.5202 -0.4284 1411TIP3 H260808 2.852 1.628 9.528 0.9464 -0.2129 0.0279 1412TIP3 OH260809 7.905 11.101 10.346 -0.0100 -0.2647 0.4372 1412TIP3 H160810 7.811 11.111 10.359 -0.0470 -0.7634 0.5945 1412TIP3 H260811 7.924 11.147 10.265 -0.4273 -0.3352 0.2986 1413TIP3 OH260812 4.176 2.702 11.234 0.6859 -0.7050 0.3912 1413TIP3 H160813 4.185 2.619 11.186 0.1337 -0.2840 -0.4711 1413TIP3 H260814 4.085 2.702 11.264 -0.5781 1.2568 -2.9185 1414TIP3 OH260815 11.007 0.210 12.939 -0.0458 -0.1925 1.1213 1414TIP3 H160816 11.064 0.235 13.011 0.2302 -2.9278 1.9646 1414TIP3 H260817 10.918 0.227 12.970 0.0504 -1.6399 2.3150 1415TIP3 OH260818 5.728 2.716 0.656 -0.8352 -0.3113 -0.3086 1415TIP3 H160819 5.678 2.672 0.587 -0.4220 -0.8874 -0.2438 1415TIP3 H260820 5.665 2.776 0.697 -1.1845 -0.2365 -0.9373 1416TIP3 OH260821 2.601 1.148 9.890 0.0781 0.1142 -0.1390 1416TIP3 H160822 2.618 1.091 9.966 -1.4881 0.1256 0.2606 1416TIP3 H260823 2.654 1.226 9.906 0.9092 -0.4973 0.1846 1417TIP3 OH260824 4.051 2.896 8.713 -0.0766 -0.5692 -0.3117 1417TIP3 H160825 4.016 2.815 8.751 -2.7436 0.5498 -0.1225 1417TIP3 H260826 3.994 2.913 8.637 2.0189 -0.1404 -1.8709 1418TIP3 OH260827 8.795 7.543 10.569 -0.2614 -0.7514 -0.6037 1418TIP3 H160828 8.809 7.637 10.553 -0.5257 -0.3762 1.1487 1418TIP3 H260829 8.818 7.501 10.486 3.6992 0.4554 -0.3040 1419TIP3 OH260830 5.331 10.649 11.488 0.4778 -0.1432 0.5276 1419TIP3 H160831 5.343 10.579 11.553 -2.2533 0.4442 1.8251 1419TIP3 H260832 5.239 10.673 11.496 0.5418 1.3952 -2.2047 1420TIP3 OH260833 8.255 5.243 2.484 0.0657 -0.4555 -0.0551 1420TIP3 H160834 8.321 5.192 2.437 -0.1778 0.1456 -1.0912 1420TIP3 H260835 8.255 5.207 2.573 0.7462 -1.4381 -0.4340 1421TIP3 OH260836 5.915 1.792 9.757 -0.0601 -0.4756 -0.0216 1421TIP3 H160837 5.908 1.854 9.830 3.8094 1.2888 -0.9119 1421TIP3 H260838 5.899 1.706 9.797 1.7256 0.4332 2.9379 1422TIP3 OH260839 6.121 3.598 13.406 0.2991 0.2976 -0.1625 1422TIP3 H160840 6.142 3.543 13.482 0.9439 1.1393 0.2816 1422TIP3 H260841 6.135 3.540 13.331 -0.9519 -0.7343 0.3682 1423TIP3 OH260842 7.200 2.297 1.885 -0.0222 -0.3189 0.0042 1423TIP3 H160843 7.189 2.379 1.934 -0.4116 -0.3908 0.0377 1423TIP3 H260844 7.126 2.294 1.825 -1.0842 -1.5584 1.3074 1424TIP3 OH260845 7.132 2.379 11.726 -0.2260 -0.0201 -0.1286 1424TIP3 H160846 7.186 2.441 11.774 0.5280 0.6806 -1.8117 1424TIP3 H260847 7.081 2.433 11.665 -0.0215 -0.9653 -1.1853 1425TIP3 OH260848 3.095 11.373 13.444 0.5666 0.3020 -0.5209 1425TIP3 H160849 3.174 11.419 13.473 0.9467 -0.6041 -0.0648 1425TIP3 H260850 3.128 11.304 13.387 0.2305 -0.7990 0.5611 1426TIP3 OH260851 9.410 10.817 10.636 0.7966 -0.1254 -0.2737 1426TIP3 H160852 9.357 10.762 10.693 0.8857 -1.4296 -1.4085 1426TIP3 H260853 9.422 10.898 10.686 0.0687 -0.8508 1.1418 1427TIP3 OH260854 6.026 0.156 0.966 0.2042 0.7171 -0.5181 1427TIP3 H160855 5.932 0.142 0.957 0.1275 -0.0619 1.1337 1427TIP3 H260856 6.035 0.239 1.012 0.3632 1.1934 -1.3914 1428TIP3 OH260857 3.433 1.724 9.375 0.0719 -0.3295 0.2371 1428TIP3 H160858 3.424 1.728 9.280 1.5766 -1.7548 -0.0007 1428TIP3 H260859 3.490 1.798 9.397 -2.9262 2.0884 0.5047 1429TIP3 OH260860 5.403 2.610 2.277 -0.1694 0.3146 0.1628 1429TIP3 H160861 5.403 2.593 2.372 0.9393 -1.7164 -0.1484 1429TIP3 H260862 5.453 2.691 2.267 -0.1099 0.4336 1.2973 1430TIP3 OH260863 7.941 9.046 0.320 0.4724 0.7139 -0.4013 1430TIP3 H160864 7.900 8.960 0.310 -0.7435 1.0101 1.4059 1430TIP3 H260865 7.936 9.086 0.233 -0.8980 -0.2340 -0.7948 1431TIP3 OH260866 6.527 10.358 12.133 0.1695 0.5150 0.8756 1431TIP3 H160867 6.455 10.299 12.112 1.5879 -0.1182 -3.1051 1431TIP3 H260868 6.496 10.444 12.104 0.9624 0.1980 -1.0933 1432TIP3 OH260869 5.905 0.521 9.746 -0.2426 0.6028 0.2197 1432TIP3 H160870 5.819 0.535 9.786 -0.5229 -1.6305 0.5241 1432TIP3 H260871 5.886 0.511 9.652 -0.6253 -1.6591 0.4783 1433TIP3 OH260872 0.988 3.142 11.830 0.2987 0.5514 0.0999 1433TIP3 H160873 0.977 3.047 11.822 -2.3531 0.7691 0.4407 1433TIP3 H260874 0.981 3.175 11.741 0.8493 0.4869 0.0259 1434TIP3 OH260875 8.561 8.852 3.902 0.3997 -0.7569 -0.0149 1434TIP3 H160876 8.641 8.800 3.889 0.5567 -1.2973 2.5723 1434TIP3 H260877 8.593 8.935 3.939 -0.1710 -0.5403 -0.0075 1435TIP3 OH260878 0.303 2.797 3.357 0.0653 0.2298 0.1898 1435TIP3 H160879 0.243 2.806 3.432 -0.2057 -0.3792 0.0569 1435TIP3 H260880 0.317 2.886 3.326 0.3953 0.5183 1.1344 1436TIP3 OH260881 3.308 10.871 9.712 0.2257 -0.1062 -0.4779 1436TIP3 H160882 3.403 10.863 9.705 0.3593 1.0997 -0.2172 1436TIP3 H260883 3.293 10.920 9.793 -0.5010 1.5038 -1.5295 1437TIP3 OH260884 1.059 9.152 10.419 -0.3138 0.0154 -0.4011 1437TIP3 H160885 1.145 9.181 10.449 0.0010 -0.7238 -0.5805 1437TIP3 H260886 1.046 9.198 10.336 -1.6647 2.9426 1.2596 1438TIP3 OH260887 8.045 7.589 8.842 0.2604 -0.3123 0.0006 1438TIP3 H160888 7.996 7.622 8.767 -2.3254 0.2543 1.8110 1438TIP3 H260889 8.091 7.666 8.877 1.0421 -0.4699 -0.6429 1439TIP3 OH260890 2.709 2.502 9.541 -0.2770 0.0850 0.4090 1439TIP3 H160891 2.790 2.554 9.541 -0.3505 0.2430 -0.8692 1439TIP3 H260892 2.724 2.435 9.474 -1.8366 1.2017 -1.1364 1440TIP3 OH260893 6.895 4.353 1.883 -0.0909 0.2318 -0.4042 1440TIP3 H160894 6.869 4.435 1.925 1.0431 1.0399 -1.2043 1440TIP3 H260895 6.814 4.304 1.873 -0.7394 1.0949 0.4183 1441TIP3 OH260896 3.321 2.437 12.527 -0.2017 -0.2686 -0.2952 1441TIP3 H160897 3.237 2.446 12.482 -0.6695 -1.1253 0.3729 1441TIP3 H260898 3.380 2.495 12.479 -0.6571 -1.1688 -2.0293 1442TIP3 OH260899 9.228 0.842 3.186 0.0240 0.1261 -0.1708 1442TIP3 H160900 9.207 0.925 3.144 2.1386 1.4688 1.2526 1442TIP3 H260901 9.269 0.790 3.117 0.0887 0.8699 -0.7090 1443TIP3 OH260902 8.226 10.317 12.593 0.1491 0.2681 -0.2084 1443TIP3 H160903 8.232 10.402 12.636 1.9023 0.1304 -0.0996 1443TIP3 H260904 8.294 10.264 12.635 -0.4806 -0.9921 -0.7162 1444TIP3 OH260905 2.910 11.606 9.112 -0.1616 -0.2792 -0.0334 1444TIP3 H160906 2.929 11.634 9.022 -0.6365 -1.7174 -0.6137 1444TIP3 H260907 2.823 11.567 9.107 0.8334 -2.8021 0.4408 1445TIP3 OH260908 6.525 11.569 10.298 0.1171 0.3466 0.0616 1445TIP3 H160909 6.609 11.523 10.302 -0.7465 -1.5672 -1.8159 1445TIP3 H260910 6.542 11.645 10.243 0.4786 -0.4525 -0.9576 1446TIP3 OH260911 3.848 6.680 11.617 -0.4934 0.5501 -0.3904 1446TIP3 H160912 3.864 6.657 11.709 0.6820 0.0276 -0.7148 1446TIP3 H260913 3.826 6.773 11.620 -2.0272 0.1909 0.5751 1447TIP3 OH260914 6.493 4.156 10.927 -0.2839 -0.3918 0.3903 1447TIP3 H160915 6.544 4.150 10.846 -0.1464 1.0967 0.3284 1447TIP3 H260916 6.429 4.226 10.910 0.6416 0.9369 1.9897 1448TIP3 OH260917 3.914 4.397 9.808 0.3846 -0.6432 -0.1322 1448TIP3 H160918 3.971 4.397 9.731 0.2751 -1.1734 -0.2157 1448TIP3 H260919 3.851 4.467 9.792 0.9590 -0.0998 -0.0761 1449TIP3 OH260920 8.270 9.407 4.020 -0.0262 0.3637 -0.1212 1449TIP3 H160921 8.303 9.440 3.937 -0.8300 -1.3872 -1.1840 1449TIP3 H260922 8.176 9.426 4.018 -0.3632 -1.2058 -0.4173 1450TIP3 OH260923 5.443 4.020 9.460 0.5389 0.1229 -0.3777 1450TIP3 H160924 5.496 3.942 9.442 0.2368 0.1178 -1.3259 1450TIP3 H260925 5.376 3.990 9.521 -0.5918 -0.8300 -1.9854 1451TIP3 OH260926 0.723 9.490 1.709 0.2821 -0.1745 -0.3163 1451TIP3 H160927 0.633 9.523 1.700 -0.1151 -1.5623 -1.7431 1451TIP3 H260928 0.753 9.476 1.620 -0.0326 -4.7075 0.0607 1452TIP3 OH260929 0.878 10.933 12.249 0.6679 -0.2694 -0.0310 1452TIP3 H160930 0.966 10.929 12.287 0.2898 0.0182 0.9051 1452TIP3 H260931 0.871 10.854 12.196 0.5094 -1.7833 2.0924 1453TIP3 OH260932 9.063 3.530 10.804 0.0150 0.1863 0.4398 1453TIP3 H160933 9.008 3.557 10.731 -2.1624 -0.5596 1.7252 1453TIP3 H260934 9.034 3.583 10.877 0.5762 -0.6569 1.3031 1454TIP3 OH260935 0.799 6.299 10.948 -0.5547 0.1601 0.7606 1454TIP3 H160936 0.888 6.264 10.945 0.4249 2.4377 -2.2731 1454TIP3 H260937 0.807 6.383 10.993 -0.6054 1.4037 -1.3847 1455TIP3 OH260938 4.557 7.055 11.643 -0.6467 0.3785 -0.4493 1455TIP3 H160939 4.594 7.062 11.731 -2.0612 1.4699 0.0941 1455TIP3 H260940 4.534 6.962 11.634 -0.3178 0.2198 0.2513 1456TIP3 OH260941 4.574 5.027 13.207 -0.8969 -0.0292 0.3923 1456TIP3 H160942 4.574 5.106 13.261 0.5178 0.1781 0.1393 1456TIP3 H260943 4.661 4.988 13.222 -0.2612 0.2845 -2.0295 1457TIP3 OH260944 0.554 8.713 1.499 -1.2471 0.1462 -0.0438 1457TIP3 H160945 0.636 8.720 1.450 -1.4557 -1.5411 -0.7113 1457TIP3 H260946 0.498 8.781 1.462 -0.6156 0.4111 -0.5364 1458TIP3 OH260947 4.690 4.896 9.348 -0.1816 0.0497 0.4339 1458TIP3 H160948 4.650 4.983 9.351 -2.1278 -0.7916 1.6339 1458TIP3 H260949 4.733 4.892 9.263 1.5970 2.8192 1.0869 1459TIP3 OH260950 7.210 5.035 12.303 -0.1513 -0.2105 -0.4153 1459TIP3 H160951 7.252 5.083 12.231 -0.0880 1.5795 0.7373 1459TIP3 H260952 7.283 5.004 12.357 -0.1682 -2.1786 -1.4363 1460TIP3 OH260953 8.361 2.062 10.923 0.4795 -0.2540 0.5513 1460TIP3 H160954 8.331 2.124 10.856 1.4229 -0.4652 -0.0977 1460TIP3 H260955 8.343 1.976 10.885 -2.8827 -0.5185 2.3652 1461TIP3 OH260956 3.230 6.796 12.984 -0.0843 -0.3865 -0.1968 1461TIP3 H160957 3.157 6.784 12.923 -0.7743 -1.1989 0.7595 1461TIP3 H260958 3.235 6.891 12.997 -1.0308 -0.3244 -0.2120 1462TIP3 OH260959 7.883 2.813 11.771 -0.1688 -0.3877 -0.7718 1462TIP3 H160960 7.819 2.755 11.731 -2.4048 -1.0806 3.2676 1462TIP3 H260961 7.874 2.798 11.865 1.6134 3.9905 0.3544 1463TIP3 OH260962 7.961 4.969 10.385 0.9804 -0.4314 0.3301 1463TIP3 H160963 8.021 4.985 10.312 0.8276 1.1692 0.5212 1463TIP3 H260964 7.884 5.022 10.364 0.7161 -0.3734 1.3798 1464TIP3 OH260965 6.781 3.053 12.649 0.4446 -0.3461 0.3603 1464TIP3 H160966 6.766 2.983 12.585 -0.3942 -0.7112 0.9365 1464TIP3 H260967 6.782 3.008 12.733 -0.0332 0.3222 0.7321 1465TIP3 OH260968 1.414 6.681 9.775 -0.3167 0.0947 0.2858 1465TIP3 H160969 1.323 6.665 9.749 -0.4556 0.0441 0.7821 1465TIP3 H260970 1.407 6.732 9.856 0.1021 0.3824 0.1403 1466TIP3 OH260971 10.493 10.305 13.523 0.7045 -0.8134 -0.0229 1466TIP3 H160972 10.495 10.288 13.429 -0.4386 -1.8190 0.1077 1466TIP3 H260973 10.518 10.222 13.564 -2.1831 -1.5327 0.5747 1467TIP3 OH260974 11.225 0.595 10.456 0.0678 -0.4548 -0.2423 1467TIP3 H160975 11.189 0.585 10.368 -0.5405 -0.7595 0.0315 1467TIP3 H260976 11.268 0.680 10.455 -0.6210 -0.1005 -0.6035 1468TIP3 OH260977 3.447 0.157 0.335 -0.2235 0.5066 0.0257 1468TIP3 H160978 3.429 0.097 0.408 -0.4636 -0.9570 -1.1882 1468TIP3 H260979 3.459 0.100 0.259 0.4898 1.9614 -1.0134 1469TIP3 OH260980 4.644 3.292 10.706 -0.2678 0.1236 0.0712 1469TIP3 H160981 4.601 3.294 10.620 0.1282 -0.7118 -0.1597 1469TIP3 H260982 4.578 3.326 10.766 0.3178 3.3295 -0.8861 1470TIP3 OH260983 2.252 7.102 1.322 -0.1794 0.1412 -0.1876 1470TIP3 H160984 2.230 7.141 1.406 -0.7045 -1.6953 0.5694 1470TIP3 H260985 2.190 7.030 1.312 0.4210 -0.1972 -1.7710 1471TIP3 OH260986 10.280 0.758 3.506 -0.0450 -0.1464 -0.5605 1471TIP3 H160987 10.232 0.841 3.506 -0.2457 -0.2386 0.8695 1471TIP3 H260988 10.328 0.758 3.589 1.8035 -0.4231 -1.5668 1472TIP3 OH260989 5.879 0.150 10.592 0.1723 0.0555 0.8942 1472TIP3 H160990 5.921 0.231 10.563 1.1165 -0.3123 1.1810 1472TIP3 H260991 5.933 0.081 10.555 -0.3373 -0.4423 1.0709 1473TIP3 OH260992 1.261 6.350 12.423 0.1371 -0.3077 -0.3997 1473TIP3 H160993 1.257 6.377 12.515 -1.7048 -1.1400 -0.2054 1473TIP3 H260994 1.350 6.374 12.396 0.7064 0.0140 1.5621 1474TIP3 OH260995 8.995 9.300 0.815 -0.2806 0.1633 -0.1331 1474TIP3 H160996 9.016 9.207 0.807 -2.3201 -0.7929 3.3570 1474TIP3 H260997 8.902 9.306 0.791 0.0256 1.5534 -1.1695 1475TIP3 OH260998 0.540 6.190 8.876 -0.1194 0.0649 -0.6979 1475TIP3 H160999 0.515 6.279 8.899 1.1442 0.0329 0.9494 1475TIP3 H261000 0.459 6.139 8.883 -0.0226 0.1935 3.1967 1476TIP3 OH261001 8.289 3.075 10.022 -0.2377 0.2516 -0.0021 1476TIP3 H161002 8.276 3.128 10.101 0.7208 1.0765 -0.3767 1476TIP3 H261003 8.307 3.139 9.954 0.0859 -0.5250 -0.6521 1477TIP3 OH261004 5.199 9.232 10.418 -0.2226 -0.2015 0.3731 1477TIP3 H161005 5.269 9.291 10.446 1.5392 -1.7168 -0.6119 1477TIP3 H261006 5.244 9.150 10.396 -2.4430 -1.5960 0.7042 1478TIP3 OH261007 3.613 4.666 2.870 0.5516 -0.2580 0.4420 1478TIP3 H161008 3.669 4.615 2.928 0.6803 -0.3926 0.1978 1478TIP3 H261009 3.528 4.621 2.872 0.7194 -0.5896 0.0774 1479TIP3 OH261010 6.314 2.395 0.474 0.1125 -0.4010 -0.1341 1479TIP3 H161011 6.244 2.333 0.492 0.1306 0.0558 1.8115 1479TIP3 H261012 6.395 2.347 0.492 0.1641 -0.1633 0.3115 1480TIP3 OH261013 0.378 3.736 10.733 0.1317 0.0005 0.1198 1480TIP3 H161014 0.298 3.759 10.686 0.3651 0.5042 -0.0448 1480TIP3 H261015 0.447 3.744 10.667 0.4512 0.6454 0.5223 1481TIP3 OH261016 2.345 0.414 4.216 0.1488 -0.2776 0.3624 1481TIP3 H161017 2.343 0.318 4.223 -1.1663 -0.3576 -0.6328 1481TIP3 H261018 2.367 0.444 4.304 3.1139 -1.5370 0.1491 1482TIP3 OH261019 7.660 10.210 12.076 -0.2203 -0.5677 0.4228 1482TIP3 H161020 7.656 10.278 12.008 1.7514 -0.6420 0.1599 1482TIP3 H261021 7.743 10.226 12.121 -0.0551 -2.3525 0.8312 1483TIP3 OH261022 9.382 2.555 11.450 0.5031 0.2436 -0.1549 1483TIP3 H161023 9.467 2.549 11.406 0.8748 1.8117 0.2693 1483TIP3 H261024 9.326 2.603 11.389 0.5892 1.1364 0.4451 1484TIP3 OH261025 3.082 8.989 13.335 -0.3395 -0.2213 -0.5697 1484TIP3 H161026 3.149 8.929 13.368 -0.6593 -0.3731 -0.1924 1484TIP3 H261027 3.083 9.063 13.396 -1.4352 -0.8345 0.2320 1485TIP3 OH261028 5.974 9.389 9.991 0.4970 0.1726 -0.4769 1485TIP3 H161029 5.879 9.376 9.986 0.2755 0.7230 1.5373 1485TIP3 H261030 5.986 9.483 9.979 1.0482 -0.1371 -2.9822 1486TIP3 OH261031 1.587 3.263 8.955 0.2749 0.4101 0.2467 1486TIP3 H161032 1.677 3.291 8.971 0.8959 -0.7916 -0.9702 1486TIP3 H261033 1.535 3.343 8.967 1.2442 0.7523 2.7354 1487TIP3 OH261034 8.872 7.431 10.334 -0.4150 0.2376 0.4108 1487TIP3 H161035 8.820 7.369 10.283 -0.4228 0.1100 0.5747 1487TIP3 H261036 8.921 7.481 10.269 -0.9209 0.5164 0.2421 1488TIP3 OH261037 11.227 1.823 9.748 0.2240 -0.2837 -0.1129 1488TIP3 H161038 11.215 1.883 9.674 1.3469 -0.3995 -0.4023 1488TIP3 H261039 11.289 1.868 9.805 -0.6718 -0.1715 0.8143 1489TIP3 OH261040 10.660 8.518 9.864 -0.0123 -0.0709 -0.2008 1489TIP3 H161041 10.609 8.586 9.909 0.6775 -0.4904 1.2831 1489TIP3 H261042 10.607 8.439 9.871 0.3542 -0.2711 0.4330 1490TIP3 OH261043 6.783 0.403 9.095 -0.2476 -0.5346 0.2013 1490TIP3 H161044 6.689 0.419 9.109 -0.4603 -2.3438 1.0035 1490TIP3 H261045 6.788 0.369 9.006 -0.0322 1.7366 -0.7244 1491TIP3 OH261046 4.675 3.316 8.649 -0.6250 0.3536 -0.5423 1491TIP3 H161047 4.727 3.396 8.639 0.2831 -0.0086 0.9919 1491TIP3 H261048 4.608 3.339 8.713 -0.7265 0.0630 -0.5427 1492TIP3 OH261049 8.002 3.435 11.446 0.7611 0.5543 0.2877 1492TIP3 H161050 7.974 3.451 11.536 -1.9820 0.7825 -0.5309 1492TIP3 H261051 8.098 3.442 11.449 0.6485 2.0365 2.8761 1493TIP3 OH261052 6.560 0.025 9.794 0.4242 -0.9421 -0.2656 1493TIP3 H161053 6.556 0.097 9.856 1.1143 -0.2829 -0.9655 1493TIP3 H261054 6.515 -0.047 9.838 -1.5409 0.2981 -0.1044 1494TIP3 OH261055 9.738 2.937 2.981 -0.1615 -0.6821 -0.6015 1494TIP3 H161056 9.828 2.913 2.961 0.1931 -0.2284 0.3763 1494TIP3 H261057 9.734 2.937 3.076 -1.4912 -1.7429 -0.6303 1495TIP3 OH261058 9.532 4.212 12.431 0.2356 0.3721 -0.0698 1495TIP3 H161059 9.476 4.263 12.490 -0.6736 -1.5577 0.8391 1495TIP3 H261060 9.617 4.209 12.474 -0.7436 -2.1136 1.9829 1496TIP3 OH261061 5.026 3.752 13.473 0.5651 0.8312 -0.7055 1496TIP3 H161062 4.982 3.668 13.464 1.6660 0.4896 -4.8530 1496TIP3 H261063 5.119 3.732 13.461 0.9168 2.5383 -1.0800 1497TIP3 OH261064 1.891 9.004 10.896 0.3942 0.0605 0.2773 1497TIP3 H161065 1.894 9.055 10.977 -0.2707 -0.1523 0.4429 1497TIP3 H261066 1.977 9.017 10.856 -0.1817 2.3737 -0.3430 1498TIP3 OH261067 5.597 8.808 9.503 0.4566 -0.5599 -0.2523 1498TIP3 H161068 5.649 8.735 9.469 1.2470 0.1076 -0.5080 1498TIP3 H261069 5.529 8.766 9.556 1.1494 -1.4653 -0.0493 1499TIP3 OH261070 3.376 6.275 0.334 0.1913 -0.3684 -0.1232 1499TIP3 H161071 3.458 6.293 0.289 -0.1738 -1.5729 -1.3021 1499TIP3 H261072 3.344 6.362 0.359 1.4915 0.1605 -0.2118 1500TIP3 OH261073 8.081 7.406 10.390 -0.3433 -0.0083 -0.2044 1500TIP3 H161074 8.005 7.349 10.395 0.7894 -1.8266 -2.0818 1500TIP3 H261075 8.046 7.493 10.374 -2.0728 -0.3497 1.3855 1501TIP3 OH261076 7.909 4.883 0.578 0.1073 -0.2173 0.6469 1501TIP3 H161077 7.995 4.847 0.598 -0.1189 -0.6937 0.7839 1501TIP3 H261078 7.927 4.970 0.544 0.6466 -0.3339 0.6185 1502TIP3 OH261079 7.003 10.289 10.574 0.2247 0.0483 -0.1019 1502TIP3 H161080 7.049 10.244 10.503 0.7736 1.1697 -0.4840 1502TIP3 H261081 6.975 10.372 10.535 -0.1521 0.3404 0.7788 1503TIP3 OH261082 9.447 2.117 10.019 0.3911 -0.1522 0.7877 1503TIP3 H161083 9.531 2.123 9.973 0.7704 -4.0559 0.6305 1503TIP3 H261084 9.470 2.109 10.112 0.0905 0.0877 0.8874 1504TIP3 OH261085 10.409 4.123 11.839 0.3178 -0.4733 -0.4563 1504TIP3 H161086 10.457 4.189 11.788 -1.0157 0.5564 -0.4316 1504TIP3 H261087 10.402 4.048 11.780 1.6243 -0.5214 -0.5850 1505TIP3 OH261088 3.370 6.461 12.369 -0.0469 -0.2806 0.1445 1505TIP3 H161089 3.458 6.491 12.391 -0.4843 0.6378 0.7227 1505TIP3 H261090 3.369 6.369 12.393 1.0522 -0.5578 -0.7790 1506TIP3 OH261091 8.436 8.815 11.939 -0.2723 -0.1246 0.2832 1506TIP3 H161092 8.346 8.788 11.924 -0.5098 0.0006 1.4467 1506TIP3 H261093 8.473 8.823 11.851 -1.4164 -0.0711 -0.2054 1507TIP3 OH261094 11.081 7.069 9.511 0.4327 0.0269 -0.4364 1507TIP3 H161095 11.106 7.055 9.420 -0.0264 0.2061 -0.5916 1507TIP3 H261096 10.987 7.082 9.508 0.4481 0.2580 0.0416 1508TIP3 OH261097 0.545 1.780 12.167 -0.2289 0.1450 -0.4817 1508TIP3 H161098 0.580 1.692 12.186 -1.2654 -0.2249 -0.2128 1508TIP3 H261099 0.498 1.804 12.247 1.2644 1.5890 0.0044 1509TIP3 OH261100 9.410 11.121 10.120 0.1161 0.0138 0.1714 1509TIP3 H161101 9.407 11.188 10.188 -1.6517 -1.4462 1.6481 1509TIP3 H261102 9.487 11.069 10.141 -0.5564 -0.5860 1.3002 1510TIP3 OH261103 6.538 2.037 11.384 0.4825 0.3048 -0.1683 1510TIP3 H161104 6.522 1.945 11.406 0.7752 0.3275 0.1468 1510TIP3 H261105 6.452 2.070 11.356 -0.2398 0.6274 2.1809 1511TIP3 OH261106 6.083 2.363 9.018 -0.4197 -0.2281 -0.0396 1511TIP3 H161107 6.126 2.277 9.021 -0.3340 -0.1679 0.7519 1511TIP3 H261108 6.031 2.367 9.098 0.3739 0.8543 0.4574 1512TIP3 OH261109 8.778 5.134 13.363 0.1980 0.1485 -0.1729 1512TIP3 H161110 8.726 5.198 13.411 0.6072 0.6434 -0.3709 1512TIP3 H261111 8.852 5.115 13.421 0.5962 0.6094 -0.5117 1513TIP3 OH261112 4.854 1.125 1.084 0.3488 -0.8924 0.1338 1513TIP3 H161113 4.787 1.058 1.097 0.6013 -0.9614 1.1880 1513TIP3 H261114 4.922 1.103 1.148 1.6024 -1.0971 -1.2368 1514TIP3 OH261115 7.113 9.789 10.847 -0.4200 -0.7083 0.5044 1514TIP3 H161116 7.061 9.787 10.927 -1.1930 0.9181 0.0882 1514TIP3 H261117 7.124 9.882 10.828 -1.0202 -1.0429 -1.7676 1515TIP3 OH261118 5.427 1.170 13.589 1.0119 0.9441 -0.2149 1515TIP3 H161119 5.458 1.137 13.504 0.8072 2.6510 -0.9925 1515TIP3 H261120 5.360 1.234 13.567 -0.8027 -0.3173 1.3398 1516TIP3 OH261121 1.032 9.913 9.646 0.1386 0.4546 0.5751 1516TIP3 H161122 1.067 9.985 9.699 0.2617 -1.3139 3.0446 1516TIP3 H261123 0.942 9.901 9.678 0.5331 -1.2770 1.1079 1517TIP3 OH261124 6.046 5.368 9.534 -0.1604 0.2644 -0.4504 1517TIP3 H161125 6.128 5.320 9.527 0.6180 1.6047 -0.6285 1517TIP3 H261126 6.066 5.443 9.590 -1.8095 -0.5488 1.3577 1518TIP3 OH261127 11.137 8.335 10.531 0.1514 -0.4215 0.3184 1518TIP3 H161128 11.044 8.354 10.542 -0.2361 -2.2854 0.7189 1518TIP3 H261129 11.159 8.372 10.445 0.2242 3.8681 1.9482 1519TIP3 OH261130 7.325 0.148 11.925 -0.6764 -0.1805 -0.3731 1519TIP3 H161131 7.411 0.190 11.918 0.9351 -3.3672 -1.7466 1519TIP3 H261132 7.265 0.209 11.883 0.9464 1.9168 0.1591 1520TIP3 OH261133 9.702 0.629 0.332 0.9179 0.2433 0.2566 1520TIP3 H161134 9.675 0.721 0.327 0.1651 0.1330 1.6082 1520TIP3 H261135 9.640 0.583 0.276 -0.4494 0.2593 1.6872 1521TIP3 OH261136 5.148 0.858 2.499 0.2182 -0.2175 0.2198 1521TIP3 H161137 5.220 0.847 2.436 -0.8625 0.6636 -1.2474 1521TIP3 H261138 5.072 0.819 2.454 -0.5948 0.4793 0.9637 1522TIP3 OH261139 0.715 8.906 9.373 0.0701 -0.2319 0.1515 1522TIP3 H161140 0.706 8.818 9.409 -0.5137 0.5461 1.9922 1522TIP3 H261141 0.788 8.944 9.422 0.4463 0.2531 -0.7678 1523TIP3 OH261142 0.817 3.625 9.748 0.3510 -0.1849 0.1217 1523TIP3 H161143 0.742 3.592 9.797 1.0090 -0.1508 1.1843 1523TIP3 H261144 0.881 3.648 9.815 1.1430 0.2044 -0.7477 1524TIP3 OH261145 11.172 7.155 12.358 0.0447 0.0245 0.1186 1524TIP3 H161146 11.193 7.069 12.321 0.6591 0.8818 -1.6164 1524TIP3 H261147 11.079 7.167 12.341 -0.3489 -0.7966 1.5064 1525TIP3 OH261148 10.391 10.021 9.345 -0.0211 0.7464 -1.3064 1525TIP3 H161149 10.426 10.031 9.434 1.2274 -1.5093 -1.4435 1525TIP3 H261150 10.302 9.988 9.358 0.1465 0.4454 -0.8667 1526TIP3 OH261151 10.353 4.118 12.240 -0.1363 0.4262 -0.2658 1526TIP3 H161152 10.424 4.158 12.190 -0.5743 -1.2949 -2.4419 1526TIP3 H261153 10.275 4.133 12.187 -0.6335 -1.5078 -0.1624 1527TIP3 OH261154 11.458 6.457 12.704 -0.2289 0.1772 -0.4584 1527TIP3 H161155 11.469 6.519 12.776 0.7250 -0.8355 0.3155 1527TIP3 H261156 11.390 6.397 12.734 -0.1773 0.0418 -0.6136 1528TIP3 OH261157 3.959 5.172 11.394 0.4594 -0.2738 -0.4002 1528TIP3 H161158 3.878 5.217 11.419 0.3922 -0.8186 0.4032 1528TIP3 H261159 3.930 5.098 11.340 0.6173 1.0092 -2.3277 1529TIP3 OH261160 10.750 10.092 10.584 -0.2660 0.7353 -0.2391 1529TIP3 H161161 10.660 10.121 10.571 -0.3336 0.4394 -0.4443 1529TIP3 H261162 10.801 10.173 10.594 -0.9617 0.9303 2.8450 1530TIP3 OH261163 7.138 11.124 11.349 -0.1201 -0.1970 -0.0029 1530TIP3 H161164 7.068 11.186 11.370 -0.1134 0.5761 -1.9962 1530TIP3 H261165 7.217 11.163 11.385 -0.3967 0.0234 0.3663 1531TIP3 OH261166 6.115 0.697 10.325 -0.1508 0.1905 0.1420 1531TIP3 H161167 6.027 0.731 10.312 -0.1768 0.1545 0.2182 1531TIP3 H261168 6.172 0.774 10.316 -0.3006 0.4839 1.4413 1532TIP3 OH261169 9.953 1.034 10.932 -0.7703 0.2892 0.0127 1532TIP3 H161170 10.029 1.057 10.986 -0.5595 0.3108 -0.2926 1532TIP3 H261171 9.880 1.078 10.975 -0.5591 0.5322 0.1295 1533TIP3 OH261172 7.861 10.099 10.457 0.2314 0.6755 -0.0124 1533TIP3 H161173 7.826 10.187 10.443 -1.3302 0.5967 2.7686 1533TIP3 H261174 7.940 10.112 10.510 1.3963 0.4878 -1.6288 1534TIP3 OH261175 7.184 0.604 9.077 0.0229 -0.3962 -0.1846 1534TIP3 H161176 7.155 0.685 9.035 1.8068 -0.2070 -1.1449 1534TIP3 H261177 7.263 0.629 9.125 -1.0886 -0.9546 2.1220 1535TIP3 OH261178 6.125 3.071 9.424 0.2387 -0.5362 -0.1555 1535TIP3 H161179 6.079 3.143 9.467 0.0486 -0.4501 -0.5006 1535TIP3 H261180 6.063 2.998 9.426 -0.0693 -0.3121 -0.9537 1536TIP3 OH261181 0.673 9.577 11.820 0.8093 0.2032 0.5610 1536TIP3 H161182 0.746 9.600 11.763 0.8015 -0.6412 0.1984 1536TIP3 H261183 0.680 9.482 11.832 -0.8801 -0.0973 -0.4232 1537TIP3 OH261184 7.518 10.728 9.694 0.2243 -0.6365 0.0106 1537TIP3 H161185 7.464 10.803 9.669 -2.1624 -2.6376 -1.3355 1537TIP3 H261186 7.592 10.731 9.633 1.8845 2.2021 1.9292 1538TIP3 OH261187 8.591 7.995 13.471 0.4318 -0.2618 -0.0806 1538TIP3 H161188 8.504 7.964 13.445 0.5519 0.2914 -1.1652 1538TIP3 H261189 8.651 7.956 13.407 0.7455 1.0082 -0.5787 1539TIP3 OH261190 6.509 1.681 13.451 0.2657 0.2580 -0.1224 1539TIP3 H161191 6.449 1.669 13.377 0.6994 3.0707 -1.0610 1539TIP3 H261192 6.474 1.757 13.498 0.5195 -0.9051 2.0900 1540TIP3 OH261193 11.361 10.384 9.154 -0.8547 0.1765 0.0029 1540TIP3 H161194 11.278 10.336 9.152 -0.4832 -0.4660 -0.6681 1540TIP3 H261195 11.348 10.457 9.093 -1.3287 0.7816 0.8153 1541TIP3 OH261196 10.305 8.793 1.685 -0.2346 -0.6997 -0.2043 1541TIP3 H161197 10.243 8.761 1.619 -0.9522 0.5337 -0.1737 1541TIP3 H261198 10.381 8.736 1.676 1.4183 1.6671 -4.8851 1542TIP3 OH261199 5.469 8.381 2.768 0.0268 -0.3596 0.6999 1542TIP3 H161200 5.542 8.439 2.747 -0.5846 -0.1531 -1.0218 1542TIP3 H261201 5.392 8.439 2.773 -0.4989 -0.9247 -0.4983 1543TIP3 OH261202 5.273 9.599 11.632 0.3300 0.0842 0.7894 1543TIP3 H161203 5.199 9.659 11.623 0.4991 0.1947 0.0680 1543TIP3 H261204 5.350 9.653 11.616 0.4493 -0.4384 -0.5527 1544TIP3 OH261205 0.269 9.836 12.928 -0.3708 -0.1132 -0.3984 1544TIP3 H161206 0.315 9.761 12.966 1.2100 1.5685 1.1618 1544TIP3 H261207 0.240 9.804 12.842 1.1087 -2.2029 -0.2087 1545TIP3 OH261208 4.840 10.252 3.751 0.4640 0.1750 0.8941 1545TIP3 H161209 4.758 10.290 3.721 1.7033 0.9539 -1.8727 1545TIP3 H261210 4.827 10.157 3.741 0.0055 0.3078 0.1688 1546TIP3 OH261211 7.857 6.681 11.798 -0.1240 0.0047 0.2059 1546TIP3 H161212 7.921 6.614 11.775 0.7523 1.0331 -0.4358 1546TIP3 H261213 7.777 6.653 11.753 0.2974 -0.4917 -0.2528 1547TIP3 OH261214 11.086 5.453 12.681 -0.3431 -0.4468 -0.3985 1547TIP3 H161215 11.057 5.529 12.730 0.2247 -0.3298 -0.2369 1547TIP3 H261216 11.181 5.450 12.694 -0.6685 -3.3932 2.8811 1548TIP3 OH261217 1.417 5.186 10.043 -0.7347 -0.8195 0.8465 1548TIP3 H161218 1.369 5.164 10.122 -2.2022 -2.9980 -0.5263 1548TIP3 H261219 1.457 5.104 10.015 0.8890 0.1947 0.0300 1549TIP3 OH261220 0.282 8.615 8.901 0.0060 -0.0764 -0.1501 1549TIP3 H161221 0.214 8.548 8.912 0.4474 -0.6576 -0.8539 1549TIP3 H261222 0.281 8.635 8.808 -0.3065 1.1191 0.0973 1550TIP3 OH261223 10.505 9.043 11.174 -0.5433 0.0104 0.1345 1550TIP3 H161224 10.512 9.138 11.168 0.0555 -0.0895 -1.4862 1550TIP3 H261225 10.591 9.014 11.202 -0.6767 -0.0584 0.4721 1551TIP3 OH261226 0.606 11.237 3.687 0.4725 -0.2532 0.3816 1551TIP3 H161227 0.606 11.173 3.759 -0.4457 -0.7346 -0.0319 1551TIP3 H261228 0.516 11.266 3.681 0.9640 1.4635 0.8654 1552TIP3 OH261229 7.313 7.750 11.471 0.6984 -0.5311 -0.0082 1552TIP3 H161230 7.272 7.831 11.500 0.7290 -0.7264 0.6081 1552TIP3 H261231 7.330 7.702 11.553 -0.5987 -1.7799 -0.4317 1553TIP3 OH261232 7.844 2.650 12.800 0.1310 -0.4908 -1.0055 1553TIP3 H161233 7.881 2.653 12.888 -1.5133 1.1787 -0.2883 1553TIP3 H261234 7.782 2.577 12.802 1.2543 -1.4826 -1.3253 1554TIP3 OH261235 10.262 3.172 9.896 0.2681 0.2614 0.1884 1554TIP3 H161236 10.172 3.190 9.871 0.2069 0.6961 0.7085 1554TIP3 H261237 10.315 3.212 9.827 0.0603 -2.2831 -1.6131 1555TIP3 OH261238 2.323 5.713 3.232 -0.1874 -0.5319 -0.1203 1555TIP3 H161239 2.416 5.692 3.221 -0.0755 -0.1780 0.1399 1555TIP3 H261240 2.323 5.789 3.290 -0.6851 -1.2286 0.8046 1556TIP3 OH261241 2.076 0.600 10.352 0.0196 -0.2987 -0.5360 1556TIP3 H161242 2.128 0.652 10.414 3.6408 -2.6657 -1.2857 1556TIP3 H261243 2.125 0.605 10.270 -1.8349 -1.4338 -1.7731 1557TIP3 OH261244 5.693 9.605 12.088 0.1329 -0.6096 0.1399 1557TIP3 H161245 5.781 9.571 12.069 0.0613 -1.4398 1.1941 1557TIP3 H261246 5.636 9.529 12.081 -0.5634 -0.0204 -0.8083 1558TIP3 OH261247 7.818 5.638 0.583 0.4758 0.0137 -0.1057 1558TIP3 H161248 7.875 5.707 0.618 0.5115 0.6595 -1.3865 1558TIP3 H261249 7.733 5.680 0.571 0.6349 0.0189 -1.4046 1559TIP3 OH261250 11.523 9.459 11.304 -0.2070 -0.6735 0.0655 1559TIP3 H161251 11.455 9.470 11.238 -0.8622 -0.1861 0.8087 1559TIP3 H261252 11.519 9.367 11.328 -2.3727 -0.1754 1.9306 1560TIP3 OH261253 4.141 4.535 12.385 -0.1362 -0.7760 -0.1210 1560TIP3 H161254 4.157 4.616 12.338 -0.1941 -0.8181 -0.2150 1560TIP3 H261255 4.195 4.541 12.463 0.9649 -1.2577 -0.8243 1561TIP3 OH261256 5.190 9.010 10.112 0.1663 0.1381 0.1024 1561TIP3 H161257 5.282 8.996 10.132 -0.1293 0.5690 2.0137 1561TIP3 H261258 5.146 9.002 10.197 -1.6153 -0.4591 -0.8191 1562TIP3 OH261259 1.678 9.779 13.370 0.3644 0.3199 -0.3798 1562TIP3 H161260 1.704 9.816 13.454 -0.5493 0.6132 -0.2222 1562TIP3 H261261 1.693 9.685 13.380 -0.9191 0.2009 0.5599 1563TIP3 OH261262 8.014 2.342 10.367 0.3272 -0.4770 -0.0171 1563TIP3 H161263 8.074 2.290 10.314 0.8216 1.5332 -1.5051 1563TIP3 H261264 7.945 2.280 10.392 1.2492 -2.0137 -1.1054 1564TIP3 OH261265 8.878 3.029 1.566 0.0348 -0.2946 -0.1776 1564TIP3 H161266 8.906 2.986 1.647 1.5457 -0.5093 -0.7770 1564TIP3 H261267 8.959 3.050 1.521 -0.6872 2.1854 -0.4731 1565TIP3 OH261268 8.054 1.360 0.571 0.8020 0.0236 -0.8484 1565TIP3 H161269 8.137 1.332 0.532 1.3855 -0.1081 0.4184 1565TIP3 H261270 8.068 1.351 0.665 -0.3882 0.7547 -0.5779 1566TIP3 OH261271 1.704 7.266 9.342 0.1892 0.2213 -0.1426 1566TIP3 H161272 1.739 7.318 9.270 2.3755 -0.8658 0.0664 1566TIP3 H261273 1.640 7.324 9.384 0.8625 1.8815 -1.2937 1567TIP3 OH261274 8.320 11.563 8.317 0.2875 0.9566 -0.3647 1567TIP3 H161275 8.374 11.566 8.395 -0.3059 -0.5758 0.1403 1567TIP3 H261276 8.238 11.606 8.342 1.3220 3.6835 -1.2616 1568TIP3 OH261277 9.536 10.324 1.455 0.2550 0.2436 0.2721 1568TIP3 H161278 9.598 10.259 1.423 -1.0643 -0.9533 0.0548 1568TIP3 H261279 9.466 10.273 1.495 0.1303 1.6054 1.9101 1569TIP3 OH261280 3.754 6.339 10.940 0.0988 0.4271 -0.4004 1569TIP3 H161281 3.787 6.249 10.930 0.5155 0.6264 -0.8535 1569TIP3 H261282 3.754 6.354 11.035 1.0339 0.3191 -0.3760 1570TIP3 OH261283 5.936 10.969 10.054 -0.1988 0.2585 0.4454 1570TIP3 H161284 5.869 11.027 10.088 0.7188 1.1694 0.7350 1570TIP3 H261285 5.893 10.923 9.981 -1.9487 -1.1573 2.2746 1571TIP3 OH261286 8.431 11.581 8.558 0.2163 -0.3392 -0.0194 1571TIP3 H161287 8.454 11.654 8.615 0.9368 0.1008 -0.8496 1571TIP3 H261288 8.423 11.506 8.617 1.7732 -0.0724 0.5773 1572TIP3 OH261289 5.983 0.058 9.815 -0.5464 0.5507 1.1822 1572TIP3 H161290 6.032 0.121 9.762 -1.9880 1.5587 0.9938 1572TIP3 H261291 5.936 0.111 9.879 -1.2851 -0.3819 1.4475 1573TIP3 OH261292 9.599 9.064 12.632 0.4475 -0.0738 0.0726 1573TIP3 H161293 9.630 8.975 12.650 -1.2538 -0.5764 0.6494 1573TIP3 H261294 9.679 9.113 12.610 1.6203 -1.3650 1.2386 1574TIP3 OH261295 10.083 2.307 11.925 -0.2965 -0.2603 -0.2814 1574TIP3 H161296 10.086 2.308 12.021 2.5424 -0.1002 -0.2834 1574TIP3 H261297 10.015 2.370 11.903 0.1858 1.0279 1.6401 1575TIP3 OH261298 4.090 1.211 10.425 -0.3128 -0.1254 0.6606 1575TIP3 H161299 4.105 1.250 10.339 -1.4638 2.6200 1.5820 1575TIP3 H261300 3.996 1.221 10.439 -0.1397 -0.4922 2.2570 1576TIP3 OH261301 5.831 2.291 9.501 0.8629 -0.2511 -0.5943 1576TIP3 H161302 5.847 2.237 9.424 -0.7553 0.8960 -1.7987 1576TIP3 H261303 5.767 2.243 9.552 -0.6896 0.5138 -1.7384 1577TIP3 OH261304 7.864 9.228 9.173 -0.0435 -0.3877 -0.2404 1577TIP3 H161305 7.933 9.218 9.108 -0.8205 0.2432 -1.2030 1577TIP3 H261306 7.816 9.306 9.145 0.0151 0.3146 1.4888 1578TIP3 OH261307 3.185 0.509 4.139 -0.1524 0.5449 0.7312 1578TIP3 H161308 3.280 0.497 4.129 -0.1153 0.1597 1.5174 1578TIP3 H261309 3.162 0.572 4.070 0.8586 1.5032 1.2341 1579TIP3 OH261310 6.757 6.314 12.976 -0.0178 0.1131 0.1291 1579TIP3 H161311 6.826 6.286 12.916 1.2161 0.7593 1.2042 1579TIP3 H261312 6.683 6.334 12.918 0.8313 -0.1264 -1.0983 1580TIP3 OH261313 9.291 -0.016 4.333 0.0297 0.9054 0.1994 1580TIP3 H161314 9.288 -0.035 4.427 1.5435 0.5904 0.2050 1580TIP3 H261315 9.321 0.075 4.328 0.3133 0.8022 0.0161 1581TIP3 OH261316 4.943 9.365 9.828 0.2185 0.0172 0.1304 1581TIP3 H161317 4.892 9.444 9.846 1.5248 0.9347 -0.1130 1581TIP3 H261318 5.004 9.391 9.759 1.1276 -1.0193 0.5249 1582TIP3 OH261319 2.558 10.668 9.733 -0.1965 -0.4830 0.5618 1582TIP3 H161320 2.523 10.754 9.709 0.1882 -0.3033 0.6407 1582TIP3 H261321 2.510 10.645 9.813 -0.8004 -0.6593 0.1567 1583TIP3 OH261322 9.018 1.060 1.523 -0.4625 0.6284 -0.4110 1583TIP3 H161323 9.101 1.089 1.485 -0.0701 0.4186 0.2522 1583TIP3 H261324 8.997 0.979 1.476 0.6868 -0.3434 0.6386 1584TIP3 OH261325 6.217 7.601 0.231 0.6285 -0.9230 -0.6406 1584TIP3 H161326 6.186 7.664 0.296 1.3760 -2.3182 1.1691 1584TIP3 H261327 6.141 7.584 0.175 -0.1067 0.1662 -0.0067 1585TIP3 OH261328 9.258 2.935 9.550 -0.0493 0.7350 0.1938 1585TIP3 H161329 9.332 2.890 9.509 0.2654 1.3114 0.1170 1585TIP3 H261330 9.275 2.929 9.644 -0.5259 -0.1710 0.2344 1586TIP3 OH261331 5.554 9.008 0.573 0.4307 -0.1992 -0.8737 1586TIP3 H161332 5.484 8.942 0.582 1.2828 -1.1024 -0.6589 1586TIP3 H261333 5.614 8.970 0.509 1.7171 -0.3689 0.3725 1587TIP3 OH261334 8.254 9.045 0.463 -0.4761 0.0917 0.2349 1587TIP3 H161335 8.242 9.036 0.368 0.4596 2.5904 -0.1815 1587TIP3 H261336 8.335 8.996 0.480 -0.4009 0.0057 -0.3246 1588TIP3 OH261337 4.532 1.821 9.726 -0.2126 -0.0607 0.2223 1588TIP3 H161338 4.579 1.892 9.769 2.5619 -0.3873 -2.0118 1588TIP3 H261339 4.535 1.749 9.789 -1.7418 1.2373 1.8951 1589TIP3 OH261340 9.035 3.460 9.544 -0.1211 1.2400 -0.4623 1589TIP3 H161341 9.044 3.372 9.579 -1.0205 1.3887 0.1909 1589TIP3 H261342 8.974 3.451 9.470 1.1471 1.0548 -1.5160 1590TIP3 OH261343 9.683 6.938 12.370 0.2458 -0.3006 -0.2876 1590TIP3 H161344 9.616 6.871 12.383 -0.0023 0.0552 0.2999 1590TIP3 H261345 9.690 6.947 12.275 -1.0836 0.1948 -0.3525 1591TIP3 OH261346 4.366 0.653 13.397 -0.0100 -0.6783 -0.5048 1591TIP3 H161347 4.449 0.697 13.416 -0.0422 -0.4339 -0.9234 1591TIP3 H261348 4.346 0.677 13.307 -0.9748 -0.0396 -0.1428 1592TIP3 OH261349 0.548 8.822 12.363 0.7675 -0.1569 0.7035 1592TIP3 H161350 0.458 8.835 12.334 -0.0298 -2.6520 1.8116 1592TIP3 H261351 0.541 8.805 12.457 2.3743 -0.4987 0.7907 1593TIP3 OH261352 11.095 4.845 1.277 -0.4021 0.1025 0.0296 1593TIP3 H161353 11.152 4.826 1.351 -1.6469 1.6386 1.4688 1593TIP3 H261354 11.091 4.763 1.227 3.0482 -0.0429 -0.2085 1594TIP3 OH261355 11.136 0.562 8.902 -0.5095 -0.5147 0.1336 1594TIP3 H161356 11.107 0.569 8.811 -1.9568 -3.7766 0.1908 1594TIP3 H261357 11.229 0.543 8.897 -0.4837 -0.1863 -0.6549 1595TIP3 OH261358 10.030 0.922 11.597 -0.0727 0.5987 0.1793 1595TIP3 H161359 10.006 0.832 11.620 0.1907 -0.2576 -2.5736 1595TIP3 H261360 10.126 0.921 11.594 -0.1109 0.4633 -1.5743 1596TIP3 OH261361 6.782 6.615 9.093 0.4451 -0.1542 0.1586 1596TIP3 H161362 6.806 6.557 9.021 0.3517 0.0833 -0.0638 1596TIP3 H261363 6.748 6.694 9.051 1.0391 0.2640 0.4496 1597TIP3 OH261364 3.873 1.374 11.714 0.1720 -0.6337 -0.0760 1597TIP3 H161365 3.828 1.303 11.759 -0.6324 -1.2635 -1.8279 1597TIP3 H261366 3.809 1.446 11.713 1.6211 0.9784 3.4399 1598TIP3 OH261367 2.483 1.989 11.541 -0.0000 0.1041 0.7654 1598TIP3 H161368 2.443 1.992 11.627 1.8067 2.0240 1.6251 1598TIP3 H261369 2.576 1.977 11.558 0.2524 -0.8860 -1.0162 1599TIP3 OH261370 5.098 3.484 1.929 -1.1837 -0.0650 -0.1336 1599TIP3 H161371 5.160 3.433 1.980 -1.4720 -1.6258 -1.2645 1599TIP3 H261372 5.090 3.436 1.846 -1.2143 2.0176 -1.3954 1600TIP3 OH261373 5.480 11.125 9.656 0.2580 -0.1676 0.0115 1600TIP3 H161374 5.500 11.200 9.711 -0.7267 1.3876 -1.6421 1600TIP3 H261375 5.415 11.075 9.705 -0.7984 1.3230 0.1798 1601TIP3 OH261376 5.233 5.172 3.771 -0.0890 -0.0520 0.1535 1601TIP3 H161377 5.209 5.101 3.831 0.1511 -1.5695 -1.4365 1601TIP3 H261378 5.151 5.194 3.726 0.2191 -0.8442 -0.8441 1602TIP3 OH261379 1.121 2.735 8.823 -0.0715 -0.4286 -0.3381 1602TIP3 H161380 1.143 2.767 8.736 -0.4936 -2.2966 -1.1969 1602TIP3 H261381 1.101 2.642 8.810 -0.4736 -0.6863 1.7034 1603TIP3 OH261382 8.059 9.874 12.930 -0.0364 0.4082 0.5061 1603TIP3 H161383 8.062 9.809 12.860 0.4076 -0.1728 1.0457 1603TIP3 H261384 8.036 9.823 13.008 1.3764 0.7000 1.1454 1604TIP3 OH261385 9.585 5.847 11.165 0.1965 -0.1658 -0.1790 1604TIP3 H161386 9.605 5.882 11.079 -2.1115 1.1608 -0.2694 1604TIP3 H261387 9.498 5.883 11.186 1.2482 0.7293 3.3280 1605TIP3 OH261388 7.559 6.562 9.484 0.1173 -0.1749 0.3143 1605TIP3 H161389 7.551 6.473 9.448 1.6977 0.0878 -0.7844 1605TIP3 H261390 7.507 6.559 9.565 -2.0875 -1.3118 -1.0155 1606TIP3 OH261391 7.855 1.685 10.021 -0.0229 0.0603 -0.5096 1606TIP3 H161392 7.879 1.595 10.000 1.3712 0.6210 -1.4955 1606TIP3 H261393 7.885 1.736 9.946 -1.1106 1.3169 -0.1354 1607TIP3 OH261394 9.900 5.840 9.841 0.1778 -0.2073 -0.2010 1607TIP3 H161395 9.918 5.811 9.752 0.2613 -2.0614 0.3761 1607TIP3 H261396 9.985 5.836 9.885 -0.0744 -0.4888 0.2688 1608TIP3 OH261397 11.598 3.996 11.983 0.2502 -0.6758 -0.1757 1608TIP3 H161398 11.527 3.950 12.028 -0.8700 2.3001 1.3302 1608TIP3 H261399 11.601 3.956 11.896 -2.6644 -1.5362 0.0269 1609TIP3 OH261400 8.221 3.035 10.911 0.7546 0.1639 -0.4595 1609TIP3 H161401 8.157 3.098 10.943 0.9936 0.5346 -0.7096 1609TIP3 H261402 8.278 3.018 10.987 0.3726 -0.1625 -0.2396 1610TIP3 OH261403 10.161 3.798 8.121 0.4818 0.0292 0.5320 1610TIP3 H161404 10.225 3.817 8.052 1.3775 -0.4039 1.2246 1610TIP3 H261405 10.119 3.882 8.138 1.8192 0.6265 1.0033 1611TIP3 OH261406 8.663 1.817 11.010 0.1455 -0.7964 0.6577 1611TIP3 H161407 8.714 1.793 10.932 0.8679 1.4217 0.3916 1611TIP3 H261408 8.595 1.876 10.977 -0.6286 -1.1925 1.4950 1612TIP3 OH261409 3.151 11.388 2.374 -0.2377 -0.4529 0.0241 1612TIP3 H161410 3.192 11.302 2.381 -1.6144 -1.1499 -0.1757 1612TIP3 H261411 3.117 11.391 2.284 -1.1066 -0.1403 0.3455 1613TIP3 OH261412 1.002 2.182 0.216 -0.3238 0.1174 -0.5632 1613TIP3 H161413 0.987 2.095 0.181 1.2626 -0.4039 -0.0722 1613TIP3 H261414 1.078 2.215 0.167 -0.3467 0.8451 -0.1258 1614TIP3 OH261415 8.687 7.058 9.034 -0.2491 0.4532 -0.2843 1614TIP3 H161416 8.648 7.033 9.118 1.1382 1.4612 0.7046 1614TIP3 H261417 8.663 7.150 9.022 1.1961 0.9050 0.0285 1615TIP3 OH261418 7.451 3.077 11.734 0.1294 -0.2312 0.0152 1615TIP3 H161419 7.487 3.163 11.757 2.4815 -0.8487 -1.0291 1615TIP3 H261420 7.420 3.089 11.644 -0.2632 -0.2732 0.1456 1616TIP3 OH261421 7.681 10.851 0.509 0.4675 -0.2185 -1.0304 1616TIP3 H161422 7.653 10.827 0.421 -0.8489 0.1407 -0.7195 1616TIP3 H261423 7.768 10.811 0.518 -0.0989 -1.6959 -1.8681 1617TIP3 OH261424 9.372 6.022 1.324 -0.8146 -0.0201 0.1935 1617TIP3 H161425 9.306 5.953 1.316 -0.9312 0.2435 -1.6469 1617TIP3 H261426 9.368 6.049 1.415 -2.5642 -0.6887 0.3551 1618TIP3 OH261427 8.981 4.298 10.614 0.3741 0.4933 -0.0945 1618TIP3 H161428 8.895 4.326 10.584 -0.5737 -0.5779 1.4698 1618TIP3 H261429 9.039 4.312 10.539 -1.2433 0.8035 -1.3373 1619TIP3 OH261430 10.847 7.842 11.156 0.1112 0.1205 -0.0601 1619TIP3 H161431 10.889 7.800 11.081 -0.8719 -0.0075 -0.5566 1619TIP3 H261432 10.895 7.924 11.168 1.9153 -1.0127 0.7868 1620TIP3 OH261433 6.062 1.065 10.907 0.4903 0.1420 0.0597 1620TIP3 H161434 6.130 1.126 10.878 -2.0372 1.6797 -3.2834 1620TIP3 H261435 6.043 1.012 10.830 -0.4798 -1.8957 1.6289 1621TIP3 OH261436 1.011 11.441 11.851 0.5663 -0.2150 0.0686 1621TIP3 H161437 0.987 11.352 11.824 -2.7224 1.3084 -2.7859 1621TIP3 H261438 1.091 11.460 11.801 -0.4880 -0.5514 -1.8398 1622TIP3 OH261439 7.809 2.223 10.082 -0.1494 -0.1263 -0.4517 1622TIP3 H161440 7.884 2.193 10.032 0.9071 -1.6493 1.8676 1622TIP3 H261441 7.829 2.314 10.103 1.7617 -0.8556 1.2073 1623TIP3 OH261442 7.238 4.065 9.353 0.6156 -0.0735 0.4018 1623TIP3 H161443 7.227 4.107 9.267 2.9787 -2.1406 -1.0369 1623TIP3 H261444 7.284 4.129 9.406 1.1807 0.3995 -0.6439 1624TIP3 OH261445 10.096 10.985 12.326 -0.0503 0.2092 -0.7515 1624TIP3 H161446 10.063 10.973 12.415 1.1226 1.6583 -0.0856 1624TIP3 H261447 10.173 11.041 12.335 2.3489 -2.5688 -2.2895 1625TIP3 OH261448 7.418 1.780 12.153 -0.6723 0.0082 -0.2958 1625TIP3 H161449 7.458 1.695 12.171 0.8189 0.6769 -0.2718 1625TIP3 H261450 7.358 1.764 12.080 -0.2348 -1.0182 -0.4402 1626TIP3 OH261451 7.451 2.230 8.947 0.0946 0.3288 0.7430 1626TIP3 H161452 7.468 2.242 8.853 1.5614 0.1697 0.9614 1626TIP3 H261453 7.370 2.180 8.951 -0.6064 1.2975 -0.4089 1627TIP3 OH261454 7.291 9.530 2.192 -0.1431 0.2330 -0.6895 1627TIP3 H161455 7.312 9.469 2.121 -0.3946 -0.2262 -0.3713 1627TIP3 H261456 7.377 9.561 2.222 0.2148 -2.2583 1.1556 1628TIP3 OH261457 10.843 10.159 8.476 0.1980 -0.2087 0.3349 1628TIP3 H161458 10.768 10.123 8.428 0.5024 0.5326 -0.7327 1628TIP3 H261459 10.919 10.133 8.425 0.8253 -1.9629 2.0322 1629TIP3 OH261460 8.394 0.772 8.620 0.3921 0.4476 0.4635 1629TIP3 H161461 8.475 0.789 8.572 0.2018 1.6920 0.5395 1629TIP3 H261462 8.391 0.677 8.630 -0.1521 -0.0229 -3.0180 1630TIP3 OH261463 3.226 5.576 13.506 -0.0826 -0.3723 0.2028 1630TIP3 H161464 3.263 5.605 13.423 -0.4368 -0.0638 0.1562 1630TIP3 H261465 3.132 5.591 13.498 -0.0842 -0.0565 0.7752 1631TIP3 OH261466 11.203 11.278 0.748 -0.2439 -0.0282 0.1940 1631TIP3 H161467 11.256 11.248 0.822 -0.2162 -2.9612 -0.8769 1631TIP3 H261468 11.118 11.233 0.759 0.0211 -1.1985 -1.8768 1632TIP3 OH261469 8.700 0.429 9.047 -0.4760 -0.1489 -0.4488 1632TIP3 H161470 8.665 0.340 9.037 -0.1018 -0.4631 0.8658 1632TIP3 H261471 8.690 0.468 8.960 -0.9746 -1.3528 -0.9607 1633TIP3 OH261472 1.732 2.785 9.482 0.3124 0.0214 0.1921 1633TIP3 H161473 1.701 2.866 9.523 -2.2742 -0.3053 -0.9238 1633TIP3 H261474 1.653 2.733 9.468 0.9369 -0.0713 -4.7409 1634TIP3 OH261475 0.168 9.439 3.313 -0.0169 -0.1530 0.7026 1634TIP3 H161476 0.216 9.455 3.394 -1.0691 1.1130 1.1144 1634TIP3 H261477 0.181 9.519 3.261 2.3573 -1.7351 -1.3250 1635TIP3 OH261478 7.634 11.542 8.104 0.2759 0.5953 -0.0726 1635TIP3 H161479 7.614 11.449 8.089 -1.1192 0.8083 0.3463 1635TIP3 H261480 7.700 11.541 8.173 -1.3125 -0.0486 1.5138 1636TIP3 OH261481 4.656 0.218 5.221 -0.1303 0.2303 0.3287 1636TIP3 H161482 4.655 0.140 5.276 1.9854 1.0630 1.6354 1636TIP3 H261483 4.577 0.266 5.246 -1.9868 -1.8276 -1.1530 1637TIP3 OH261484 6.441 5.886 9.878 0.2811 -0.4817 -0.1167 1637TIP3 H161485 6.445 5.870 9.784 -1.4878 -2.2940 0.0445 1637TIP3 H261486 6.348 5.903 9.895 0.6465 0.2645 1.2429 1638TIP3 OH261487 7.165 1.610 4.837 0.4676 0.8470 0.3602 1638TIP3 H161488 7.101 1.565 4.892 0.8033 -0.0132 0.0579 1638TIP3 H261489 7.141 1.703 4.843 -0.5751 0.5764 0.5398 1639TIP3 OH261490 7.663 7.841 0.559 0.3401 -0.1502 -0.2739 1639TIP3 H161491 7.614 7.770 0.517 -0.7260 -0.0008 0.6896 1639TIP3 H261492 7.751 7.833 0.523 0.4036 -2.3355 0.2298 1640TIP3 OH261493 5.454 5.821 2.337 1.2765 -0.6015 -0.0865 1640TIP3 H161494 5.393 5.888 2.368 1.2325 -0.8895 0.4581 1640TIP3 H261495 5.403 5.741 2.334 0.9973 -0.4034 -1.9121 1641TIP3 OH261496 6.569 2.125 10.786 0.4686 0.3475 -0.6316 1641TIP3 H161497 6.640 2.177 10.749 0.9347 -0.1040 -0.3786 1641TIP3 H261498 6.489 2.168 10.755 0.8488 0.3976 -1.5597 1642TIP3 OH261499 5.351 1.619 0.840 -0.0787 0.0615 -0.2123 1642TIP3 H161500 5.324 1.703 0.876 1.4767 1.0133 -1.1288 1642TIP3 H261501 5.296 1.608 0.762 0.8890 1.1356 -1.0925 1643TIP3 OH261502 8.833 0.527 13.028 0.1283 0.0662 -0.0354 1643TIP3 H161503 8.908 0.521 13.087 0.0441 2.3367 0.3897 1643TIP3 H261504 8.770 0.581 13.074 -1.6210 -1.4022 -0.5996 1644TIP3 OH261505 6.335 3.392 9.711 -0.1162 0.2809 0.3844 1644TIP3 H161506 6.419 3.408 9.754 -0.1309 0.9575 0.1577 1644TIP3 H261507 6.324 3.297 9.717 0.8685 0.1352 0.0290 1645TIP3 OH261508 8.827 2.720 2.318 -0.4385 0.2055 -0.1287 1645TIP3 H161509 8.908 2.677 2.287 0.8470 1.1694 1.6899 1645TIP3 H261510 8.765 2.648 2.327 0.0160 -0.4968 -2.0850 1646TIP3 OH261511 1.322 5.566 10.099 0.0985 0.1377 0.0714 1646TIP3 H161512 1.351 5.606 10.181 2.6475 1.4090 -1.3143 1646TIP3 H261513 1.397 5.513 10.071 -0.2826 0.6047 -1.9630 1647TIP3 OH261514 9.733 0.760 9.998 -0.7293 0.2634 0.0708 1647TIP3 H161515 9.639 0.749 9.991 -0.8284 2.0078 -2.3559 1647TIP3 H261516 9.770 0.684 9.953 -0.8818 -0.9816 1.9396 1648TIP3 OH261517 8.298 3.167 10.620 0.6079 -0.0474 -0.4210 1648TIP3 H161518 8.271 3.190 10.709 -0.9766 0.3371 -0.9722 1648TIP3 H261519 8.388 3.200 10.613 -0.2338 2.5910 0.0898 1649TIP3 OH261520 0.504 1.012 10.003 -0.1465 -0.7372 -0.0250 1649TIP3 H161521 0.553 1.095 10.010 0.0559 -0.7677 -0.9693 1649TIP3 H261522 0.572 0.946 9.991 -0.2788 -1.1176 1.1240 1650TIP3 OH261523 8.393 5.256 13.365 -0.1610 0.5048 0.0858 1650TIP3 H161524 8.439 5.200 13.303 -0.3859 0.1002 0.2777 1650TIP3 H261525 8.300 5.242 13.345 -0.2502 0.1112 0.7220 1651TIP3 OH261526 5.045 0.416 9.830 -0.3433 -0.0789 -0.3729 1651TIP3 H161527 4.980 0.360 9.872 1.1489 -1.3146 0.3819 1651TIP3 H261528 5.061 0.487 9.892 2.0769 -2.0557 1.4778 1652TIP3 OH261529 8.888 3.504 9.317 -0.1693 -0.0216 0.4876 1652TIP3 H161530 8.807 3.467 9.284 -0.1195 0.3591 -0.0800 1652TIP3 H261531 8.872 3.598 9.321 0.4622 0.1385 -0.3063 1653TIP3 OH261532 10.788 5.066 11.048 -0.0475 -0.2114 -0.1608 1653TIP3 H161533 10.755 5.092 11.134 0.9502 -0.0724 0.1938 1653TIP3 H261534 10.787 4.970 11.050 -0.9201 -0.2169 -0.3611 1654TIP3 OH261535 11.527 11.123 12.664 -0.2481 -0.0324 0.2873 1654TIP3 H161536 11.509 11.188 12.733 -1.9468 0.6260 -0.6954 1654TIP3 H261537 11.605 11.156 12.620 0.3069 0.0371 1.2921 1655TIP3 OH261538 5.552 10.413 4.664 0.2625 0.2915 0.1576 1655TIP3 H161539 5.619 10.400 4.732 0.5869 -0.3486 -0.2779 1655TIP3 H261540 5.566 10.503 4.633 -0.0147 0.6674 1.0576 1656TIP3 OH261541 7.841 10.878 10.658 -0.0430 -0.3333 -0.1670 1656TIP3 H161542 7.839 10.846 10.568 -0.3899 0.1310 -0.3282 1656TIP3 H261543 7.894 10.958 10.653 0.9890 -0.9651 0.2654 1657TIP3 OH261544 2.953 0.985 10.851 -0.0524 0.3323 0.2934 1657TIP3 H161545 3.017 0.924 10.885 0.1189 0.1404 -0.3680 1657TIP3 H261546 2.993 1.071 10.862 -0.5755 0.4061 1.8581 1658TIP3 OH261547 7.969 11.061 9.546 0.4918 -0.2789 0.2329 1658TIP3 H161548 7.886 11.107 9.552 0.6343 -0.0263 0.2687 1658TIP3 H261549 7.984 11.026 9.635 -0.9433 -2.7416 -0.3937 1659TIP3 OH261550 8.185 7.610 9.705 -0.3217 -0.2963 -0.1505 1659TIP3 H161551 8.148 7.555 9.636 -0.3072 -0.8300 0.2581 1659TIP3 H261552 8.109 7.645 9.752 -0.3513 0.6361 -0.8563 1660TIP3 OH261553 11.259 4.436 12.232 -0.6659 -0.2111 0.4496 1660TIP3 H161554 11.312 4.483 12.168 -1.8555 -0.4714 -0.7830 1660TIP3 H261555 11.313 4.434 12.311 0.6609 0.5286 -0.3923 1661TIP3 OH261556 2.992 1.708 2.637 0.0590 -0.5809 0.1369 1661TIP3 H161557 3.025 1.673 2.719 0.5690 -0.0728 0.1487 1661TIP3 H261558 2.963 1.631 2.588 3.0226 -1.3032 -0.6907 1662TIP3 OH261559 9.175 5.792 3.558 0.1893 -0.4714 -0.0982 1662TIP3 H161560 9.089 5.828 3.537 0.0472 -0.8861 -0.2336 1662TIP3 H261561 9.212 5.854 3.622 -0.7684 -0.9966 0.9955 1663TIP3 OH261562 4.428 8.987 10.721 -0.0478 0.5576 -0.4473 1663TIP3 H161563 4.419 8.976 10.816 -0.4298 -0.0656 -0.5527 1663TIP3 H261564 4.409 9.080 10.706 1.5268 1.0445 0.2535 1664TIP3 OH261565 7.130 0.358 1.080 0.0814 -0.2124 -0.3283 1664TIP3 H161566 7.168 0.423 1.020 -2.5725 1.0667 -0.8011 1664TIP3 H261567 7.088 0.294 1.022 1.4626 -1.6156 0.1636 1665TIP3 OH261568 9.866 0.833 12.708 -0.8919 0.5383 0.4049 1665TIP3 H161569 9.924 0.904 12.678 -0.2671 -0.4079 -0.7219 1665TIP3 H261570 9.788 0.842 12.653 1.1587 -2.6228 -3.5809 1666TIP3 OH261571 1.685 4.777 3.088 0.2328 0.0457 0.4251 1666TIP3 H161572 1.681 4.732 3.004 -3.2886 1.8968 -0.5890 1666TIP3 H261573 1.671 4.708 3.153 0.0875 -1.0021 -0.6894 1667TIP3 OH261574 7.524 0.656 0.226 0.1362 0.0614 0.0175 1667TIP3 H161575 7.605 0.655 0.175 -0.0954 -0.0201 -0.3494 1667TIP3 H261576 7.473 0.728 0.190 1.3076 2.1598 2.2584 1668TIP3 OH261577 7.185 8.090 10.266 -0.1479 0.4097 -0.1256 1668TIP3 H161578 7.247 8.153 10.229 0.8705 0.0162 0.8750 1668TIP3 H261579 7.226 8.005 10.251 -1.3748 -0.0230 -1.2008 1669TIP3 OH261580 11.070 1.795 10.060 -0.2898 0.2318 -0.1380 1669TIP3 H161581 11.147 1.739 10.046 -1.0594 -0.3417 -2.5428 1669TIP3 H261582 11.008 1.739 10.105 0.0276 0.1169 0.1636 1670TIP3 OH261583 3.071 2.159 9.927 -0.4354 0.3632 0.2931 1670TIP3 H161584 3.092 2.233 9.984 0.4736 0.4733 -0.1721 1670TIP3 H261585 3.002 2.112 9.974 1.3168 -0.4056 2.2144 1671TIP3 OH261586 1.887 8.132 13.174 0.0872 -0.3467 -0.3198 1671TIP3 H161587 1.974 8.113 13.139 0.3328 0.7388 -0.3314 1671TIP3 H261588 1.901 8.151 13.266 0.1106 1.4699 -0.6750 1672TIP3 OH261589 9.832 10.668 8.697 -0.0701 0.2993 -0.4039 1672TIP3 H161590 9.852 10.611 8.622 -0.5175 -0.2381 -0.1232 1672TIP3 H261591 9.816 10.754 8.658 -0.4041 -0.0004 -0.9415 1673TIP3 OH261592 2.427 2.423 12.746 0.5490 0.2307 0.2480 1673TIP3 H161593 2.431 2.502 12.692 -2.9502 0.8742 0.7123 1673TIP3 H261594 2.353 2.437 12.805 1.4629 -2.3177 2.2021 1674TIP3 OH261595 7.572 8.647 3.394 -0.5428 0.0120 0.0715 1674TIP3 H161596 7.536 8.558 3.390 -2.5032 0.7702 -0.0543 1674TIP3 H261597 7.629 8.646 3.471 -1.4039 -1.0513 0.7277 1675TIP3 OH261598 8.120 5.091 8.834 -0.2759 0.1640 -0.1846 1675TIP3 H161599 8.077 5.013 8.801 -1.4946 1.3623 -1.5603 1675TIP3 H261600 8.072 5.114 8.913 0.6863 -0.9754 0.7610 1676TIP3 OH261601 8.546 9.793 8.997 -0.1338 -0.0611 -0.2561 1676TIP3 H161602 8.473 9.814 8.938 -0.5814 -3.1920 -0.9852 1676TIP3 H261603 8.531 9.702 9.023 1.9425 0.1302 1.9951 1677TIP3 OH261604 7.021 8.496 12.495 0.2223 0.4980 0.0930 1677TIP3 H161605 6.940 8.502 12.445 0.7330 -0.9383 -0.9643 1677TIP3 H261606 7.032 8.403 12.512 2.0407 0.5722 -0.4784 1678TIP3 OH261607 9.107 10.066 0.860 0.4538 0.0150 -0.0569 1678TIP3 H161608 9.171 10.008 0.901 0.7812 0.3406 -0.0963 1678TIP3 H261609 9.061 10.011 0.796 0.6438 -0.2391 0.0247 1679TIP3 OH261610 4.919 8.581 10.510 -0.6033 -0.0816 0.6098 1679TIP3 H161611 4.829 8.613 10.495 -1.3951 -1.9106 1.1688 1679TIP3 H261612 4.907 8.501 10.562 1.2008 -1.6341 -1.2168 1680TIP3 OH261613 8.738 8.067 10.460 -0.6203 -0.3934 -0.1989 1680TIP3 H161614 8.779 8.134 10.406 -1.6859 -2.1437 -3.4860 1680TIP3 H261615 8.655 8.105 10.487 0.3462 0.8644 1.1378 1681TIP3 OH261616 3.635 1.373 1.969 -0.4406 0.2996 0.2686 1681TIP3 H161617 3.726 1.347 1.955 -0.5430 -0.9546 1.6416 1681TIP3 H261618 3.621 1.446 1.909 1.7328 1.1026 0.6528 1682TIP3 OH261619 5.386 0.815 9.431 -0.4377 0.0346 -0.3625 1682TIP3 H161620 5.337 0.897 9.418 0.4363 0.6132 -0.0650 1682TIP3 H261621 5.462 0.840 9.483 0.7226 -0.6584 -1.6571 1683TIP3 OH261622 5.103 3.772 0.378 -0.4340 -0.2995 -0.3036 1683TIP3 H161623 5.187 3.768 0.424 -1.6367 -0.0525 2.0651 1683TIP3 H261624 5.055 3.695 0.408 -2.1666 1.1379 0.8161 1684TIP3 OH261625 9.500 1.550 8.265 0.4477 0.0095 -0.5742 1684TIP3 H161626 9.525 1.491 8.336 -0.3293 0.0703 -0.2444 1684TIP3 H261627 9.471 1.492 8.195 0.1792 -0.0128 -0.4429 1685TIP3 OH261628 2.187 2.851 13.351 0.2894 0.1200 0.3461 1685TIP3 H161629 2.109 2.796 13.347 0.7210 -0.5457 0.7440 1685TIP3 H261630 2.211 2.852 13.444 1.7198 -1.0935 0.0272 1686TIP3 OH261631 5.496 1.010 3.746 0.7315 -0.3012 -0.4797 1686TIP3 H161632 5.510 1.105 3.751 0.1332 -0.2160 -0.2963 1686TIP3 H261633 5.575 0.976 3.705 0.2711 0.4659 -2.0753 1687TIP3 OH261634 1.250 0.583 8.617 -0.4717 0.2793 0.2057 1687TIP3 H161635 1.214 0.508 8.568 1.5483 -0.7945 0.2664 1687TIP3 H261636 1.207 0.579 8.702 0.7467 -1.8425 0.7881 1688TIP3 OH261637 2.124 5.408 10.553 0.0863 0.2923 0.2526 1688TIP3 H161638 2.212 5.435 10.579 -0.4446 0.8132 1.5986 1688TIP3 H261639 2.124 5.415 10.457 1.1639 1.3607 0.3077 1689TIP3 OH261640 5.649 9.312 10.383 0.4668 -0.2970 -0.3392 1689TIP3 H161641 5.731 9.272 10.411 0.3550 0.5351 1.2666 1689TIP3 H261642 5.670 9.405 10.373 -0.5557 0.1624 1.4170 1690TIP3 OH261643 4.320 3.696 1.885 0.2140 0.1393 0.5933 1690TIP3 H161644 4.412 3.670 1.887 0.8274 2.1413 0.9440 1690TIP3 H261645 4.306 3.738 1.970 0.9048 5.6401 -1.5981 1691TIP3 OH261646 0.134 0.355 9.417 -0.3039 -0.4476 0.3176 1691TIP3 H161647 0.092 0.419 9.358 -1.0063 -0.6354 0.6031 1691TIP3 H261648 0.138 0.275 9.365 1.2008 -0.0164 -0.2843 1692TIP3 OH261649 2.539 2.251 9.147 -0.1977 0.3362 -0.2190 1692TIP3 H161650 2.500 2.204 9.073 2.0426 -0.0624 -1.2381 1692TIP3 H261651 2.513 2.342 9.134 0.5180 0.3530 -1.8122 1693TIP3 OH261652 0.403 10.767 11.844 -0.8526 -0.3191 0.4145 1693TIP3 H161653 0.396 10.847 11.791 -0.7684 -1.7587 -1.9546 1693TIP3 H261654 0.355 10.787 11.924 -1.1008 1.9947 -0.2349 1694TIP3 OH261655 0.258 3.345 9.894 -0.5232 0.5533 0.9176 1694TIP3 H161656 0.228 3.293 9.819 1.3725 2.0982 -1.0651 1694TIP3 H261657 0.304 3.282 9.949 -2.1786 -0.6787 0.9526 1695TIP3 OH261658 3.714 2.674 1.034 -0.5879 -0.9227 -0.0000 1695TIP3 H161659 3.802 2.711 1.040 -0.9386 -0.2154 1.0440 1695TIP3 H261660 3.660 2.746 1.002 -0.9254 -1.1242 0.1145 1696TIP3 OH261661 11.236 0.119 0.940 -0.0470 -0.3898 -0.7310 1696TIP3 H161662 11.141 0.112 0.933 -0.0946 0.5329 -1.2200 1696TIP3 H261663 11.270 0.057 0.875 -0.2975 -0.9911 -0.2971 1697TIP3 OH261664 4.962 6.181 9.964 0.1879 0.2428 0.3160 1697TIP3 H161665 5.031 6.116 9.977 -0.2544 -0.0165 1.5051 1697TIP3 H261666 5.007 6.259 9.932 0.9786 -0.0358 0.7288 1698TIP3 OH261667 7.693 2.698 12.251 0.5800 0.5044 0.4099 1698TIP3 H161668 7.672 2.785 12.284 -1.8279 0.1126 0.0743 1698TIP3 H261669 7.687 2.641 12.327 -0.0178 0.3252 0.2325 1699TIP3 OH261670 1.350 3.964 10.317 -0.5436 0.3365 0.0677 1699TIP3 H161671 1.342 4.004 10.230 -0.7380 0.5052 0.1622 1699TIP3 H261672 1.268 3.918 10.330 -0.3919 0.0564 0.0365 1700TIP3 OH261673 2.324 10.124 11.750 0.5409 -0.5831 -0.2748 1700TIP3 H161674 2.417 10.147 11.746 0.7515 -1.2798 0.3615 1700TIP3 H261675 2.323 10.028 11.750 -0.2622 -0.6077 -1.8798 1701TIP3 OH261676 5.354 10.044 1.719 0.0914 0.1110 0.2389 1701TIP3 H161677 5.424 9.983 1.695 -1.0792 -0.1755 -2.9129 1701TIP3 H261678 5.305 10.057 1.638 -2.1853 2.0544 1.8005 1702TIP3 OH261679 0.836 5.848 2.256 -0.1160 -0.1920 0.0601 1702TIP3 H161680 0.848 5.761 2.217 1.6417 -0.1065 0.3238 1702TIP3 H261681 0.757 5.839 2.310 1.2902 -2.3998 1.9705 1703TIP3 OH261682 7.170 9.775 8.851 -0.0952 -0.1143 -0.0425 1703TIP3 H161683 7.260 9.801 8.835 0.3360 -0.6107 1.4101 1703TIP3 H261684 7.163 9.687 8.813 0.0738 -0.1352 -0.0228 1704TIP3 OH261685 6.404 0.380 9.390 -0.3064 0.1209 -0.1928 1704TIP3 H161686 6.471 0.429 9.343 0.9469 -2.2745 -1.1274 1704TIP3 H261687 6.454 0.317 9.442 -1.7847 -1.4860 -0.6202 1705TIP3 OH261688 7.933 6.592 11.351 -0.2029 0.3891 0.3541 1705TIP3 H161689 7.880 6.567 11.276 3.0040 1.0829 -2.3736 1705TIP3 H261690 7.974 6.511 11.380 1.4773 0.5768 -1.2494 1706TIP3 OH261691 10.477 11.317 9.877 -0.2850 -0.0317 0.2448 1706TIP3 H161692 10.511 11.373 9.947 0.7930 -1.3270 0.7779 1706TIP3 H261693 10.392 11.287 9.911 0.0695 -0.3694 0.8490 1707TIP3 OH261694 6.685 2.788 2.171 0.1540 0.5591 -0.4496 1707TIP3 H161695 6.603 2.814 2.214 -0.1586 0.9255 -1.2402 1707TIP3 H261696 6.658 2.762 2.083 0.3846 -3.0491 0.4260 1708TIP3 OH261697 0.069 10.877 11.596 0.4595 0.0924 0.3698 1708TIP3 H161698 0.144 10.884 11.537 0.0641 2.7285 0.0800 1708TIP3 H261699 0.074 10.955 11.650 -0.7766 -0.8743 1.9782 1709TIP3 OH261700 2.573 9.916 11.931 0.2948 -0.7100 -0.2071 1709TIP3 H161701 2.552 9.921 12.024 -0.3979 3.2836 -0.4031 1709TIP3 H261702 2.610 10.002 11.910 -0.5573 -1.0639 -3.8349 1710TIP3 OH261703 7.691 10.290 8.470 -0.3710 0.8750 0.4613 1710TIP3 H161704 7.748 10.245 8.532 0.6669 0.6266 -0.6435 1710TIP3 H261705 7.750 10.330 8.407 -1.3743 -1.2516 -2.0340 1711TIP3 OH261706 6.508 11.115 12.240 0.9085 0.2751 -0.1825 1711TIP3 H161707 6.524 11.045 12.177 1.0493 -0.5140 0.7033 1711TIP3 H261708 6.594 11.139 12.273 0.7009 -1.1859 1.6358 1712TIP3 OH261709 1.012 10.313 10.466 0.4115 0.0054 -0.3982 1712TIP3 H161710 1.015 10.328 10.372 0.1708 0.7711 -0.2862 1712TIP3 H261711 1.085 10.363 10.501 -0.6076 1.2618 0.0133 1713TIP3 OH261712 4.239 2.470 9.659 -0.1174 0.2784 0.2528 1713TIP3 H161713 4.323 2.427 9.676 0.1052 0.6753 0.1756 1713TIP3 H261714 4.192 2.409 9.602 0.2134 0.1541 0.1066 1714TIP3 OH261715 0.083 0.986 10.075 -0.2633 -0.7166 0.3859 1714TIP3 H161716 0.075 0.892 10.092 -1.2140 -1.2052 -2.3343 1714TIP3 H261717 -0.002 1.022 10.099 -0.6193 -0.9262 -0.5235 1715TIP3 OH261718 10.420 4.277 10.406 -0.0939 0.1536 0.0213 1715TIP3 H161719 10.499 4.331 10.407 0.7579 -1.0002 -1.1258 1715TIP3 H261720 10.442 4.203 10.350 -2.3516 0.3255 -1.2287 1716TIP3 OH261721 0.754 10.193 10.753 0.2719 -0.6707 0.3646 1716TIP3 H161722 0.747 10.253 10.679 -0.3988 0.6366 1.4486 1716TIP3 H261723 0.771 10.108 10.713 -1.5040 -0.2774 -1.3938 1717TIP3 OH261724 11.279 1.571 12.243 -0.2310 -0.6163 0.1934 1717TIP3 H161725 11.277 1.651 12.191 -0.7851 -0.2310 0.7887 1717TIP3 H261726 11.237 1.595 12.326 0.1795 -1.3471 0.6301 1718TIP3 OH261727 2.751 2.289 10.420 0.2018 0.7163 -0.1174 1718TIP3 H161728 2.817 2.348 10.382 -0.0227 -0.1262 -1.9340 1718TIP3 H261729 2.772 2.203 10.383 -0.0805 -0.1767 1.6987 1719TIP3 OH261730 11.185 7.337 9.447 -0.6466 -0.0980 0.5653 1719TIP3 H161731 11.121 7.321 9.378 0.2148 0.8100 -0.4750 1719TIP3 H261732 11.161 7.276 9.517 -1.1462 -1.5202 -0.7909 1720TIP3 OH261733 6.607 11.302 10.366 -0.0939 0.7810 -0.7222 1720TIP3 H161734 6.577 11.212 10.354 0.7058 0.5982 -1.4284 1720TIP3 H261735 6.598 11.317 10.460 -0.4006 0.0226 -0.6174 1721TIP3 OH261736 4.530 6.249 10.180 -0.2958 -0.4205 -0.1275 1721TIP3 H161737 4.604 6.292 10.136 0.7334 -1.8651 0.1105 1721TIP3 H261738 4.484 6.204 10.109 -0.8237 0.2784 -0.2394 1722TIP3 OH261739 11.285 4.192 0.264 -0.0187 0.4724 0.6398 1722TIP3 H161740 11.348 4.252 0.224 -0.1658 0.0793 -0.1922 1722TIP3 H261741 11.201 4.237 0.256 -0.0606 0.3579 0.4265 1723TIP3 OH261742 3.588 9.189 10.769 -0.4460 -0.5717 -0.0331 1723TIP3 H161743 3.492 9.192 10.778 -0.3609 -0.9540 1.1649 1723TIP3 H261744 3.608 9.095 10.764 -0.3243 -0.4831 -3.0300 1724TIP3 OH261745 6.782 11.244 12.077 0.3839 -0.0425 -0.0805 1724TIP3 H161746 6.775 11.156 12.116 1.1986 -0.3731 -0.6608 1724TIP3 H261747 6.834 11.231 11.998 -0.2499 0.8260 -0.6503 1725TIP3 OH261748 0.151 0.455 8.691 -0.7861 0.3981 0.2785 1725TIP3 H161749 0.068 0.419 8.659 -0.6680 1.5044 -1.4690 1725TIP3 H261750 0.185 0.504 8.616 2.1320 -1.1280 0.4842 1726TIP3 OH261751 9.655 9.759 3.341 -0.0047 -0.1056 0.2790 1726TIP3 H161752 9.617 9.846 3.350 -1.0438 -0.3050 -1.6191 1726TIP3 H261753 9.699 9.761 3.255 0.6042 -1.2222 0.5433 1727TIP3 OH261754 3.732 4.673 11.071 -0.7818 0.3693 -0.5873 1727TIP3 H161755 3.686 4.670 11.155 1.5317 -0.4404 0.7518 1727TIP3 H261756 3.667 4.646 11.007 -2.2578 -0.3889 1.1425 1728TIP3 OH261757 10.286 8.529 11.094 0.1399 0.5172 0.0324 1728TIP3 H161758 10.380 8.541 11.108 -0.0525 0.5744 1.4222 1728TIP3 H261759 10.269 8.440 11.123 -0.2674 0.5544 -0.0855 1729TIP3 OH261760 3.184 2.388 0.566 -0.8088 0.2685 0.4755 1729TIP3 H161761 3.180 2.333 0.488 -0.4030 0.9804 -0.0676 1729TIP3 H261762 3.148 2.334 0.636 -0.6164 -0.6019 -0.0809 1730TIP3 OH261763 2.058 5.355 0.255 0.3389 0.0264 -0.0913 1730TIP3 H161764 2.044 5.447 0.235 0.4804 -0.1091 -0.8528 1730TIP3 H261765 2.138 5.332 0.207 0.2897 -0.4972 0.0704 1731TIP3 OH261766 8.495 0.963 0.482 0.4652 -0.2144 0.8595 1731TIP3 H161767 8.532 1.049 0.501 -1.9142 1.3390 -0.7970 1731TIP3 H261768 8.459 0.933 0.565 -2.2017 2.3898 0.8478 1732TIP3 OH261769 4.307 10.924 9.613 -0.2795 -0.2556 -0.0289 1732TIP3 H161770 4.250 10.864 9.662 -1.8192 1.3336 0.2368 1732TIP3 H261771 4.317 10.882 9.527 -0.6703 -1.2640 0.3944 1733TIP3 OH261772 0.774 0.560 11.026 0.4922 0.4875 -0.4620 1733TIP3 H161773 0.807 0.637 11.073 0.6978 -0.2332 0.6198 1733TIP3 H261774 0.688 0.544 11.064 0.3351 0.3436 -0.8760 1734TIP3 OH261775 7.615 10.831 1.646 0.1598 -0.1440 0.3682 1734TIP3 H161776 7.522 10.848 1.663 0.4802 0.7696 1.3050 1734TIP3 H261777 7.625 10.737 1.658 -0.3016 -0.0089 2.1010 1735TIP3 OH261778 5.519 11.407 10.801 -0.3344 -0.5276 0.3694 1735TIP3 H161779 5.524 11.446 10.889 -0.3003 -0.9317 0.5507 1735TIP3 H261780 5.543 11.478 10.742 -0.2239 -0.2875 0.6986 1736TIP3 OH261781 9.334 2.093 9.088 0.9140 0.4700 -0.2125 1736TIP3 H161782 9.243 2.120 9.081 0.7484 -0.2869 -1.3264 1736TIP3 H261783 9.374 2.125 9.007 0.9960 -1.4645 -0.9903 1737TIP3 OH261784 6.758 6.041 11.132 0.5412 0.5138 0.2222 1737TIP3 H161785 6.749 6.095 11.054 2.7167 0.8598 0.1555 1737TIP3 H261786 6.716 6.092 11.201 -0.3881 0.7208 -0.4808 1738TIP3 OH261787 10.214 3.127 10.305 0.2909 -0.4346 0.3789 1738TIP3 H161788 10.195 3.061 10.372 -2.0459 0.6653 0.9277 1738TIP3 H261789 10.184 3.088 10.223 2.1489 -1.3576 0.0972 1739TIP3 OH261790 10.700 8.766 9.370 0.0052 -0.2820 0.1885 1739TIP3 H161791 10.667 8.688 9.325 -0.8265 1.7439 -3.0275 1739TIP3 H261792 10.623 8.806 9.409 0.4973 -1.2072 2.2208 1740TIP3 OH261793 8.931 1.450 9.765 0.3987 0.0498 0.0941 1740TIP3 H161794 9.026 1.454 9.758 0.2871 -0.1485 -1.9844 1740TIP3 H261795 8.899 1.519 9.708 -0.7251 -1.0202 -0.6271 1741TIP3 OH261796 9.888 9.152 9.545 -0.0081 -0.2635 0.0803 1741TIP3 H161797 9.904 9.073 9.492 1.5187 0.4109 -0.5318 1741TIP3 H261798 9.797 9.144 9.574 -0.3901 -1.4380 -1.3352 1742TIP3 OH261799 8.757 8.489 12.771 -0.5705 -0.1215 -0.5059 1742TIP3 H161800 8.758 8.539 12.689 -2.6884 1.8759 0.5655 1742TIP3 H261801 8.836 8.516 12.817 -0.3787 0.2330 -1.0325 1743TIP3 OH261802 3.991 8.183 12.347 0.1174 -0.0571 0.2743 1743TIP3 H161803 3.922 8.209 12.408 0.7151 1.1172 0.4740 1743TIP3 H261804 4.009 8.092 12.369 -2.6155 -1.0291 -0.9763 1744TIP3 OH261805 1.511 1.120 0.901 0.0048 0.3992 0.3897 1744TIP3 H161806 1.545 1.033 0.921 0.6217 0.4731 -0.2744 1744TIP3 H261807 1.538 1.175 0.974 -3.4951 -0.6496 2.7110 1745TIP3 OH261808 10.362 4.137 11.481 0.1425 0.4534 0.0025 1745TIP3 H161809 10.423 4.183 11.539 0.7834 -0.0622 -0.2552 1745TIP3 H261810 10.346 4.198 11.409 0.6771 0.4383 -0.1360 1746TIP3 OH261811 11.279 0.908 0.744 -0.5869 0.1960 -0.4848 1746TIP3 H161812 11.302 0.852 0.670 -0.2488 -1.3363 0.7272 1746TIP3 H261813 11.188 0.884 0.765 -0.1629 -0.5571 0.5717 1747TIP3 OH261814 10.658 2.576 12.713 -0.0496 0.5146 -0.1271 1747TIP3 H161815 10.674 2.618 12.629 1.0259 -1.0456 -0.7326 1747TIP3 H261816 10.703 2.633 12.776 -1.0925 1.8408 -0.5191 1748TIP3 OH261817 9.716 0.323 11.329 0.6245 0.2528 -0.1523 1748TIP3 H161818 9.667 0.292 11.406 1.0962 -1.9294 -0.6801 1748TIP3 H261819 9.793 0.267 11.325 1.2841 1.1994 -1.4889 1749TIP3 OH261820 7.668 2.721 11.015 0.0954 -0.3816 0.7013 1749TIP3 H161821 7.586 2.730 11.063 0.6777 1.2265 1.4651 1749TIP3 H261822 7.641 2.715 10.923 -0.9234 -1.4176 1.0453 1750TIP3 OH261823 3.158 8.264 9.799 -0.2021 -0.4374 -0.0233 1750TIP3 H161824 3.241 8.268 9.752 0.2146 1.9704 0.7599 1750TIP3 H261825 3.180 8.225 9.884 0.3702 0.9518 0.5072 1751TIP3 OH261826 7.286 9.000 11.056 0.3890 -0.9602 -0.4498 1751TIP3 H161827 7.353 9.062 11.084 -1.8132 1.3209 0.1177 1751TIP3 H261828 7.253 8.962 11.137 -1.9911 1.3070 -0.2368 1752TIP3 OH261829 0.419 1.370 11.166 0.1848 -0.0209 0.1263 1752TIP3 H161830 0.455 1.289 11.131 2.6801 0.4734 1.3031 1752TIP3 H261831 0.489 1.435 11.155 -2.3134 2.5559 -2.4033 1753TIP3 OH261832 2.949 5.594 13.414 0.0364 -0.7112 -0.5987 1753TIP3 H161833 2.925 5.680 13.380 1.4840 -0.4115 -0.9326 1753TIP3 H261834 2.866 5.553 13.435 -0.7442 0.3264 -1.5151 1754TIP3 OH261835 4.160 9.942 4.234 0.1091 -0.3760 -0.4133 1754TIP3 H161836 4.144 10.036 4.226 0.3273 -0.4123 -1.4014 1754TIP3 H261837 4.074 9.903 4.248 0.2480 0.1944 2.9165 1755TIP3 OH261838 0.785 8.541 12.469 -0.0508 0.1516 0.1294 1755TIP3 H161839 0.695 8.520 12.496 -0.5324 1.3070 -0.4770 1755TIP3 H261840 0.781 8.538 12.373 0.5373 0.3151 0.1015 1756TIP3 OH261841 9.202 5.177 10.717 -0.0889 0.3163 0.3420 1756TIP3 H161842 9.156 5.094 10.710 -2.3220 1.5922 -1.5435 1756TIP3 H261843 9.147 5.230 10.775 -0.5118 1.5388 -1.1294 1757TIP3 OH261844 7.240 5.630 0.536 -0.6972 -0.7483 -1.0431 1757TIP3 H161845 7.194 5.596 0.460 -3.6654 -0.8674 0.6416 1757TIP3 H261846 7.176 5.688 0.579 1.8446 1.6443 -0.1672 1758TIP3 OH261847 7.900 4.806 12.102 -0.6395 -0.0730 -0.2237 1758TIP3 H161848 7.946 4.842 12.026 0.5084 0.9840 0.9401 1758TIP3 H261849 7.936 4.853 12.177 -1.6629 -1.1779 1.0055 1759TIP3 OH261850 5.682 0.875 2.050 -0.5648 -0.9055 -0.2119 1759TIP3 H161851 5.640 0.919 2.124 -1.9233 0.6994 -1.8502 1759TIP3 H261852 5.609 0.848 1.994 0.4251 -2.0830 -0.9887 1760TIP3 OH261853 2.439 7.060 9.175 -0.1467 -0.1764 0.4208 1760TIP3 H161854 2.392 7.077 9.257 0.4449 -0.8547 0.9157 1760TIP3 H261855 2.508 7.126 9.173 -0.9658 0.6883 -0.2042 1761TIP3 OH261856 9.687 11.621 12.225 0.0593 0.2769 0.0133 1761TIP3 H161857 9.596 11.608 12.251 0.2614 0.9614 1.1352 1761TIP3 H261858 9.703 11.554 12.158 -1.1907 0.0005 -0.0253 1762TIP3 OH261859 8.757 10.441 3.246 0.2448 -0.2851 0.0645 1762TIP3 H161860 8.760 10.347 3.268 0.3962 -0.3846 -0.3787 1762TIP3 H261861 8.668 10.455 3.216 0.2375 -0.3017 0.0769 1763TIP3 OH261862 8.852 0.706 8.297 0.2411 -0.1462 -0.3128 1763TIP3 H161863 8.796 0.781 8.281 -1.1939 -1.2840 -0.8717 1763TIP3 H261864 8.912 0.704 8.222 -0.2985 -0.0531 -0.7561 1764TIP3 OH261865 9.120 11.601 0.995 -0.4613 0.4948 -0.5724 1764TIP3 H161866 9.086 11.551 1.070 1.2802 -1.5492 -1.0531 1764TIP3 H261867 9.079 11.561 0.919 1.2184 -0.5290 -0.9877 1765TIP3 OH261868 2.326 1.640 11.130 0.1671 -0.2448 -0.8384 1765TIP3 H161869 2.366 1.726 11.135 0.9065 -0.5308 -1.6266 1765TIP3 H261870 2.262 1.639 11.201 0.9901 0.5209 -0.0581 1766TIP3 OH261871 8.498 0.195 8.222 -0.1807 0.6534 0.2510 1766TIP3 H161872 8.486 0.113 8.270 0.0693 1.1804 1.2420 1766TIP3 H261873 8.495 0.170 8.130 1.8751 -0.7864 0.5155 1767TIP3 OH261874 3.145 0.649 0.683 0.6753 -0.1110 -0.3373 1767TIP3 H161875 3.062 0.601 0.684 0.3215 0.4937 -0.5996 1767TIP3 H261876 3.126 0.730 0.638 1.1393 0.5243 0.5741 1768TIP3 OH261877 6.865 2.810 1.081 -0.0729 -0.5829 0.0667 1768TIP3 H161878 6.919 2.886 1.056 -1.7372 0.8002 0.4455 1768TIP3 H261879 6.776 2.845 1.083 -0.7660 -2.3172 1.3057 1769TIP3 OH261880 9.966 0.410 8.388 -0.1050 -0.0922 0.4291 1769TIP3 H161881 10.047 0.451 8.358 0.2660 -1.0193 0.1130 1769TIP3 H261882 9.945 0.346 8.319 -0.8128 -0.2408 0.7704 1770TIP3 OH261883 8.872 6.991 12.624 -0.1446 -0.0822 0.4304 1770TIP3 H161884 8.871 6.907 12.670 -0.9857 0.4046 1.3476 1770TIP3 H261885 8.803 7.042 12.667 0.6800 1.2481 0.2134 1771TIP3 OH261886 9.717 3.522 1.792 -0.8516 0.3186 0.2697 1771TIP3 H161887 9.678 3.524 1.879 0.7009 -0.7207 1.0409 1771TIP3 H261888 9.772 3.443 1.793 -0.5389 0.4774 -1.5358 1772TIP3 OH261889 9.518 8.964 8.540 0.1817 -0.3944 0.0685 1772TIP3 H161890 9.585 9.023 8.506 -0.6305 0.1275 -0.6779 1772TIP3 H261891 9.525 8.886 8.485 0.3623 -0.4546 0.1770 1773TIP3 OH261892 8.405 10.225 13.223 -0.5123 0.1996 0.9226 1773TIP3 H161893 8.413 10.318 13.203 0.4028 0.1541 1.0486 1773TIP3 H261894 8.340 10.220 13.293 0.0514 0.8245 1.5008 1774TIP3 OH261895 10.264 10.095 0.569 -0.1947 -0.2076 -0.1327 1774TIP3 H161896 10.326 10.133 0.505 1.5045 1.9990 2.5855 1774TIP3 H261897 10.267 10.001 0.551 1.1580 0.1804 -2.4599 1775TIP3 OH261898 2.064 9.743 3.686 0.2244 -0.2030 0.6050 1775TIP3 H161899 2.120 9.705 3.618 1.2418 -0.5104 1.5886 1775TIP3 H261900 2.113 9.819 3.718 -0.8264 0.6990 0.1456 1776TIP3 OH261901 4.901 6.960 8.944 -0.5263 -0.4227 0.4091 1776TIP3 H161902 4.987 6.980 8.981 -1.0189 0.4540 1.0967 1776TIP3 H261903 4.907 6.989 8.853 -0.9903 2.3411 1.1888 1777TIP3 OH261904 9.307 3.110 3.210 -0.1828 -0.5989 0.1815 1777TIP3 H161905 9.364 3.042 3.247 2.8154 0.4994 -2.0024 1777TIP3 H261906 9.292 3.081 3.120 0.2895 1.0667 -0.4691 1778TIP3 OH261907 10.944 1.346 0.057 0.4536 -0.6629 0.4645 1778TIP3 H161908 10.865 1.348 0.002 -1.0600 0.9187 2.5159 1778TIP3 H261909 10.983 1.260 0.040 -0.0010 -0.3379 -2.8513 1779TIP3 OH261910 8.636 10.866 11.415 0.7276 0.2843 0.1580 1779TIP3 H161911 8.582 10.795 11.448 1.9958 -0.0824 1.5277 1779TIP3 H261912 8.576 10.941 11.410 -0.2058 -0.4262 0.3773 1780TIP3 OH261913 8.626 8.488 11.218 -0.4745 0.1277 -0.5794 1780TIP3 H161914 8.611 8.575 11.180 1.0219 0.8836 0.4248 1780TIP3 H261915 8.707 8.458 11.178 -0.8545 -0.7097 -0.7294 1781TIP3 OH261916 1.904 3.385 2.572 -0.2384 -0.4674 0.2848 1781TIP3 H161917 1.850 3.308 2.592 0.4636 -0.8764 0.6447 1781TIP3 H261918 1.955 3.400 2.651 2.9630 -2.4250 -1.1872 1782TIP3 OH261919 9.277 0.627 9.178 -0.3019 -0.0620 -0.4924 1782TIP3 H161920 9.263 0.553 9.119 -1.9735 -0.2451 0.0579 1782TIP3 H261921 9.207 0.688 9.157 -0.0649 0.5104 0.3257 1783TIP3 OH261922 10.816 11.406 12.679 -0.0518 -0.1816 0.5406 1783TIP3 H161923 10.910 11.408 12.659 0.4527 3.0632 2.4358 1783TIP3 H261924 10.778 11.473 12.621 -1.6704 -2.6439 -1.4998 1784TIP3 OH261925 7.528 3.623 13.433 -0.3039 0.1040 0.0976 1784TIP3 H161926 7.474 3.585 13.364 0.2891 -0.2737 -0.1677 1784TIP3 H261927 7.509 3.570 13.511 2.0113 -2.1268 -0.7279 1785TIP3 OH261928 2.791 8.334 11.457 -0.1940 0.1316 -0.0349 1785TIP3 H161929 2.869 8.383 11.432 -0.8161 1.6195 0.8409 1785TIP3 H261930 2.753 8.384 11.529 -1.1918 -1.3277 0.5008 1786TIP3 OH261931 10.271 5.279 10.079 -0.1980 0.2722 0.0515 1786TIP3 H161932 10.267 5.229 10.161 1.3573 -0.4207 -0.2652 1786TIP3 H261933 10.327 5.354 10.100 -1.8482 1.4771 0.2931 1787TIP3 OH261934 1.523 11.587 12.657 -0.1469 -0.3177 0.7030 1787TIP3 H161935 1.546 11.619 12.570 0.9969 -0.5241 0.9100 1787TIP3 H261936 1.576 11.508 12.668 -0.7435 -0.6374 1.3476 1788TIP3 OH261937 7.705 11.556 8.537 0.4544 -0.7651 -0.3309 1788TIP3 H161938 7.638 11.498 8.500 2.1583 -2.7482 -0.4549 1788TIP3 H261939 7.770 11.565 8.467 0.5607 0.7960 -0.0705 1789TIP3 OH261940 0.340 0.941 0.070 -0.0452 -0.1735 -0.0606 1789TIP3 H161941 0.423 0.926 0.026 0.9114 0.0304 1.6010 1789TIP3 H261942 0.329 1.036 0.070 -0.2910 -0.2005 -0.2893 1790TIP3 OH261943 5.604 3.847 9.349 0.2305 -0.5403 -0.0756 1790TIP3 H161944 5.635 3.847 9.258 -0.9964 -0.1808 -0.5130 1790TIP3 H261945 5.564 3.760 9.360 1.3549 -1.0001 0.4803 1791TIP3 OH261946 5.740 10.155 11.069 0.2593 -0.1319 0.5231 1791TIP3 H161947 5.648 10.135 11.085 0.2128 0.3838 0.9329 1791TIP3 H261948 5.756 10.235 11.119 0.8156 0.0227 0.1088 1792TIP3 OH261949 5.483 11.068 11.082 0.1252 0.6441 -0.1432 1792TIP3 H161950 5.491 11.160 11.109 0.0920 0.2998 1.0869 1792TIP3 H261951 5.390 11.050 11.087 -0.1217 1.0580 -2.2440 1793TIP3 OH261952 11.502 2.755 2.495 -1.0645 -0.0227 -0.3831 1793TIP3 H161953 11.449 2.678 2.517 -0.3635 -1.1619 -2.3696 1793TIP3 H261954 11.545 2.731 2.413 1.1862 1.5206 0.2532 1794TIP3 OH261955 8.586 2.704 1.554 -0.0249 -0.8586 -0.1761 1794TIP3 H161956 8.630 2.628 1.516 1.3637 0.2282 -0.8440 1794TIP3 H261957 8.612 2.703 1.646 0.3145 -0.9789 -0.2705 1795TIP3 OH261958 3.480 7.974 13.104 0.4627 -0.5554 0.3942 1795TIP3 H161959 3.531 7.892 13.103 -0.3954 -1.1295 1.3794 1795TIP3 H261960 3.540 8.039 13.139 1.8034 -0.2560 -2.1685 1796TIP3 OH261961 3.438 5.945 3.703 -0.0155 -0.3876 0.4668 1796TIP3 H161962 3.365 5.896 3.665 -1.1863 1.7102 -0.1251 1796TIP3 H261963 3.471 5.999 3.631 1.6006 -0.6721 0.9530 1797TIP3 OH261964 10.875 6.331 12.628 -0.0088 -0.0246 -0.4339 1797TIP3 H161965 10.931 6.264 12.666 0.1865 -0.0124 -0.6996 1797TIP3 H261966 10.916 6.352 12.544 -0.4497 -0.0639 -0.6580 1798TIP3 OH261967 0.371 1.916 12.406 -0.2947 0.3050 -0.3928 1798TIP3 H161968 0.290 1.964 12.422 0.5547 2.1325 -1.2093 1798TIP3 H261969 0.427 1.937 12.482 -0.3138 -0.3778 -0.1784 1799TIP3 OH261970 3.584 11.552 2.452 -0.3091 -0.0764 -0.5268 1799TIP3 H161971 3.677 11.549 2.432 -0.5106 -2.6030 -1.4141 1799TIP3 H261972 3.546 11.607 2.382 0.5224 1.4557 0.1754 1800TIP3 OH261973 5.012 7.664 11.126 -0.3943 -0.1275 -0.1707 1800TIP3 H161974 5.063 7.697 11.052 -1.9680 0.8276 -0.8833 1800TIP3 H261975 5.016 7.569 11.118 0.4788 -0.0484 -0.7574 1801TIP3 OH261976 1.426 1.284 10.096 0.0037 0.4862 0.8332 1801TIP3 H161977 1.447 1.274 10.003 0.5616 2.0157 0.7649 1801TIP3 H261978 1.334 1.258 10.102 0.6110 -2.0302 0.3293 1802TIP3 OH261979 1.134 4.348 11.104 -0.0771 -0.2761 0.8719 1802TIP3 H161980 1.137 4.430 11.055 -0.5898 0.2457 1.6899 1802TIP3 H261981 1.219 4.307 11.088 0.0407 0.2339 0.1584 1803TIP3 OH261982 7.641 1.316 9.671 0.4547 -0.3769 0.0699 1803TIP3 H161983 7.705 1.300 9.601 0.7119 1.3630 -0.1296 1803TIP3 H261984 7.590 1.235 9.675 3.1144 -2.1725 0.7674 1804TIP3 OH261985 1.354 5.881 1.382 0.1955 -0.0398 0.0996 1804TIP3 H161986 1.408 5.857 1.306 1.1395 0.7137 0.5107 1804TIP3 H261987 1.378 5.816 1.449 -0.3123 -0.4374 -0.0984 1805TIP3 OH261988 10.084 11.542 3.647 -0.4819 0.6946 -0.0977 1805TIP3 H161989 10.019 11.487 3.602 1.5458 -0.8627 -1.2984 1805TIP3 H261990 10.082 11.625 3.599 -1.7015 0.7556 0.0255 1806TIP3 OH261991 9.266 4.153 11.415 -0.7709 0.3263 -0.1517 1806TIP3 H161992 9.325 4.216 11.372 -0.8671 -0.1999 -1.0777 1806TIP3 H261993 9.179 4.191 11.406 -0.6700 0.7362 0.5442 1807TIP3 OH261994 5.125 5.830 9.256 -0.1366 0.3739 -0.1442 1807TIP3 H161995 5.118 5.897 9.188 -0.3244 -0.2429 -0.7428 1807TIP3 H261996 5.200 5.776 9.229 -0.2440 0.0953 0.1072 1808TIP3 OH261997 4.772 0.549 3.112 0.4756 0.1089 -0.6074 1808TIP3 H161998 4.816 0.548 3.027 -1.2996 0.5632 -1.5784 1808TIP3 H261999 4.727 0.633 3.115 -2.4627 -1.3227 -0.8785 1809TIP3 OH262000 7.664 1.333 13.427 -0.3737 0.2610 -0.1568 1809TIP3 H162001 7.645 1.264 13.363 -1.3794 0.9834 -0.6697 1809TIP3 H262002 7.621 1.303 13.508 1.7551 -1.1438 0.5309 1810TIP3 OH262003 7.819 11.263 2.327 -0.0641 -0.5650 -0.1737 1810TIP3 H162004 7.873 11.187 2.308 0.4599 0.0316 -1.1485 1810TIP3 H262005 7.748 11.259 2.264 -2.0859 -2.1519 2.0205 1811TIP3 OH262006 9.939 1.479 12.045 -0.3292 0.2435 -0.2143 1811TIP3 H162007 9.977 1.393 12.061 0.3743 0.5019 -0.4671 1811TIP3 H262008 9.860 1.481 12.099 0.6077 0.1268 1.2255 1812TIP3 OH262009 2.235 1.448 2.763 -0.3697 -0.4933 -0.3185 1812TIP3 H162010 2.285 1.520 2.802 -0.7692 0.5042 -1.5868 1812TIP3 H262011 2.144 1.467 2.785 -0.5664 -0.0961 -1.4157 1813TIP3 OH262012 8.270 10.956 0.821 0.1955 -0.5062 0.5132 1813TIP3 H162013 8.183 10.996 0.826 0.5037 0.0396 2.0425 1813TIP3 H262014 8.257 10.878 0.768 -1.3807 -0.7765 1.2332 1814TIP3 OH262015 11.558 10.784 12.107 0.8201 -0.1018 0.0479 1814TIP3 H162016 11.480 10.760 12.056 2.5255 -0.4810 -2.5399 1814TIP3 H262017 11.567 10.714 12.171 -0.2824 -0.6733 -0.3873 1815TIP3 OH262018 4.946 1.555 11.572 0.0452 -0.3607 0.0766 1815TIP3 H162019 4.948 1.625 11.506 -0.7591 1.7369 2.1671 1815TIP3 H262020 5.016 1.577 11.633 -1.1513 -0.5319 1.5680 1816TIP3 OH262021 4.193 9.206 3.049 0.0704 -0.0279 -0.7485 1816TIP3 H162022 4.173 9.147 2.976 1.3175 -0.1032 -1.0563 1816TIP3 H262023 4.288 9.217 3.045 0.1071 0.3031 0.6182 1817TIP3 OH262024 10.454 1.950 11.180 0.0982 -0.0778 -0.2661 1817TIP3 H162025 10.360 1.969 11.183 0.1240 0.1559 -0.8240 1817TIP3 H262026 10.471 1.900 11.260 -0.5619 -0.3929 -0.3200 1818TIP3 OH262027 2.225 11.057 9.397 -0.0418 -0.6125 -0.1408 1818TIP3 H162028 2.237 11.052 9.303 -0.8107 -1.2569 -0.2143 1818TIP3 H262029 2.182 11.141 9.412 -1.7908 -1.3893 -0.5914 1819TIP3 OH262030 6.205 11.151 9.837 0.1273 0.7046 0.3531 1819TIP3 H162031 6.182 11.244 9.830 0.0581 0.7216 0.8377 1819TIP3 H262032 6.174 11.124 9.923 -2.2873 -0.4654 -0.7979 1820TIP3 OH262033 4.239 9.683 12.928 0.2277 0.1244 -0.3075 1820TIP3 H162034 4.305 9.687 12.859 0.2392 -0.9019 -0.3741 1820TIP3 H262035 4.155 9.679 12.882 0.0301 2.2742 -0.2161 1821TIP3 OH262036 1.764 5.283 0.127 -0.0533 -0.1635 0.2471 1821TIP3 H162037 1.847 5.245 0.101 0.3940 0.0082 1.3450 1821TIP3 H262038 1.730 5.223 0.194 -0.4121 0.1862 0.3830 1822TIP3 OH262039 7.851 3.912 3.918 -0.5643 0.1953 -0.4218 1822TIP3 H162040 7.778 3.943 3.864 -1.6439 -0.0115 0.8672 1822TIP3 H262041 7.814 3.904 4.006 0.9841 -0.0627 0.2407 1823TIP3 OH262042 0.879 0.470 9.237 -0.8225 -0.5497 -0.3276 1823TIP3 H162043 0.954 0.506 9.191 -2.1189 1.1159 -1.2514 1823TIP3 H262044 0.913 0.445 9.323 0.5838 1.0341 -0.3829 1824TIP3 OH262045 4.063 3.056 12.484 0.1515 0.5294 0.0130 1824TIP3 H162046 4.151 3.018 12.489 0.2150 0.8412 1.8788 1824TIP3 H262047 4.078 3.150 12.485 -0.2226 0.5911 1.3832 1825TIP3 OH262048 0.035 8.225 9.486 0.4287 0.1567 -0.2178 1825TIP3 H162049 0.075 8.312 9.490 -0.7402 0.7349 -0.5158 1825TIP3 H262050 0.097 8.167 9.531 1.8217 0.9006 -1.1204 1826TIP3 OH262051 10.343 9.953 8.438 0.0368 -0.3680 0.0947 1826TIP3 H162052 10.390 9.870 8.452 -1.7248 -1.3768 0.3401 1826TIP3 H262053 10.255 9.926 8.411 -0.6890 1.4297 0.5333 1827TIP3 OH262054 5.634 3.069 10.348 0.5318 0.4432 0.3879 1827TIP3 H162055 5.564 3.033 10.402 -0.3772 1.0525 -0.3581 1827TIP3 H262056 5.699 2.999 10.343 0.5418 0.2971 2.0784 1828TIP3 OH262057 4.779 9.694 13.308 0.3826 -0.0034 0.6648 1828TIP3 H162058 4.799 9.632 13.377 0.4955 -1.2685 -0.4754 1828TIP3 H262059 4.855 9.753 13.305 1.0921 -0.9135 0.5560 1829TIP3 OH262060 3.983 2.485 10.389 -0.1120 0.4313 -0.1576 1829TIP3 H162061 3.941 2.445 10.465 -1.2273 1.3357 -0.2729 1829TIP3 H262062 3.973 2.421 10.319 0.1639 -0.0436 0.2309 1830TIP3 OH262063 8.636 10.546 2.314 -0.1615 -0.0953 -0.4592 1830TIP3 H162064 8.628 10.465 2.264 1.2297 0.0404 -0.9363 1830TIP3 H262065 8.680 10.607 2.255 0.9155 0.2737 0.6726 1831TIP3 OH262066 2.037 7.948 12.046 -0.3903 -0.0554 -0.0837 1831TIP3 H162067 2.047 7.944 11.951 -1.3305 1.1208 -0.2646 1831TIP3 H262068 2.007 7.860 12.071 0.0247 -0.4185 -0.8477 1832TIP3 OH262069 2.475 0.784 9.086 -0.3385 0.2208 0.0213 1832TIP3 H162070 2.491 0.879 9.079 -1.2572 0.4122 0.4599 1832TIP3 H262071 2.471 0.754 8.995 -0.9347 0.7574 -0.1344 1833TIP3 OH262072 2.759 2.352 0.500 -0.4949 -0.6566 -0.7749 1833TIP3 H162073 2.669 2.375 0.480 -0.7515 0.3360 1.2508 1833TIP3 H262074 2.752 2.284 0.568 0.2434 -0.0262 -0.0421 1834TIP3 OH262075 8.543 1.924 13.152 0.8618 -0.6634 0.6166 1834TIP3 H162076 8.458 1.948 13.188 1.4609 0.0170 1.6748 1834TIP3 H262077 8.562 1.991 13.087 0.7176 -0.6491 0.5902 1835TIP3 OH262078 6.295 1.754 12.256 0.1721 -0.0215 0.3224 1835TIP3 H162079 6.353 1.754 12.180 0.1175 -1.9886 0.2332 1835TIP3 H262080 6.212 1.719 12.222 0.5381 -2.1645 1.5360 1836TIP3 OH262081 4.105 10.570 11.950 0.1841 1.0265 0.4276 1836TIP3 H162082 4.108 10.483 11.990 0.5230 1.0596 0.4812 1836TIP3 H262083 4.019 10.605 11.973 -0.0629 0.5959 0.1749 1837TIP3 OH262084 5.048 2.747 0.375 -0.2151 -0.5054 0.1022 1837TIP3 H162085 5.029 2.821 0.317 -0.0202 -0.8218 -0.3723 1837TIP3 H262086 4.964 2.724 0.413 -0.5346 -0.9291 -0.8171 1838TIP3 OH262087 6.995 7.864 1.620 -0.7748 0.2198 -0.1505 1838TIP3 H162088 6.925 7.882 1.683 0.4659 -1.2658 1.7546 1838TIP3 H262089 7.070 7.839 1.674 -0.2364 -3.2483 -2.2126 1839TIP3 OH262090 3.675 6.259 11.231 -0.4140 0.0292 0.0664 1839TIP3 H162091 3.674 6.202 11.307 -0.6205 1.3180 1.0730 1839TIP3 H262092 3.688 6.347 11.267 0.0352 0.6138 -1.4300 1840TIP3 OH262093 7.621 3.873 3.790 -0.8391 0.3387 0.8466 1840TIP3 H162094 7.534 3.847 3.761 -0.6788 0.4335 0.2865 1840TIP3 H262095 7.670 3.889 3.710 -0.4774 0.8648 1.1650 1841TIP3 OH262096 4.793 2.480 13.129 -0.4890 -0.1219 -0.8397 1841TIP3 H162097 4.858 2.525 13.074 -2.4566 2.4641 -1.2659 1841TIP3 H262098 4.741 2.429 13.067 -1.7656 1.6019 -1.2552 1842TIP3 OH262099 2.231 9.151 8.799 0.2869 -0.4812 0.0280 1842TIP3 H162100 2.182 9.133 8.719 -1.4112 -1.8357 1.3040 1842TIP3 H262101 2.255 9.244 8.792 -0.6043 -0.3466 -1.6392 1843TIP3 OH262102 1.124 5.772 10.234 0.1916 0.4281 -0.5522 1843TIP3 H162103 1.134 5.718 10.313 -0.3503 1.3890 0.1909 1843TIP3 H262104 1.089 5.711 10.168 0.2472 -0.2872 0.0630 1844TIP3 OH262105 9.475 2.626 9.584 -0.0780 -0.9134 -0.0301 1844TIP3 H162106 9.429 2.669 9.512 -0.5962 -0.6771 0.4298 1844TIP3 H262107 9.527 2.695 9.624 -1.7159 -0.4060 1.3617 1845TIP3 OH262108 0.756 9.991 9.511 0.1001 -0.5136 -0.1269 1845TIP3 H162109 0.791 9.956 9.429 1.3576 -0.8283 0.5218 1845TIP3 H262110 0.777 9.924 9.577 -1.0332 -0.3457 0.4308 1846TIP3 OH262111 7.480 11.567 11.770 0.1995 0.3568 -0.5113 1846TIP3 H162112 7.453 11.622 11.843 3.0374 1.0540 0.1135 1846TIP3 H262113 7.445 11.480 11.792 0.1226 0.7769 1.1435 1847TIP3 OH262114 10.772 1.381 10.200 -0.3491 0.8815 -0.1365 1847TIP3 H162115 10.798 1.326 10.127 -0.2824 -0.1338 0.6238 1847TIP3 H262116 10.852 1.393 10.251 -0.8175 -0.2526 0.9239 1848TIP3 OH262117 10.224 0.261 9.102 -0.4702 -0.0060 0.4614 1848TIP3 H162118 10.262 0.325 9.042 -3.3507 2.7069 1.2439 1848TIP3 H262119 10.218 0.180 9.051 -1.3330 1.7293 -2.4240 1849TIP3 OH262120 8.720 6.435 9.717 -0.2330 -0.6158 -0.0416 1849TIP3 H162121 8.723 6.447 9.622 0.0933 0.5291 0.0966 1849TIP3 H262122 8.809 6.456 9.746 -0.5802 -0.0086 0.6108 1850TIP3 OH262123 9.480 1.553 9.553 -0.4124 0.9362 -0.2088 1850TIP3 H162124 9.551 1.566 9.490 -1.2226 0.9411 -1.1506 1850TIP3 H262125 9.519 1.499 9.622 0.1537 -0.1527 -1.3481 1851TIP3 OH262126 9.708 2.850 10.089 0.3594 -0.0752 -0.0315 1851TIP3 H162127 9.709 2.846 10.185 0.8470 -0.4160 -0.0490 1851TIP3 H262128 9.630 2.800 10.064 0.0717 0.2541 0.1966 1852TIP3 OH262129 1.409 11.368 13.057 0.2820 0.6425 -0.1091 1852TIP3 H162130 1.393 11.325 13.141 -0.1830 -0.7386 -0.8643 1852TIP3 H262131 1.400 11.298 12.992 -0.4478 1.8776 -1.4109 1853TIP3 OH262132 9.862 5.812 11.259 -0.3697 -0.2420 -0.3129 1853TIP3 H162133 9.868 5.749 11.331 -2.8455 -2.3068 -1.7103 1853TIP3 H262134 9.768 5.816 11.239 -0.0039 1.9626 -1.9864 1854TIP3 OH262135 1.570 2.955 2.190 0.1818 0.1349 -0.3035 1854TIP3 H162136 1.604 3.036 2.153 -2.4544 0.4829 -2.2178 1854TIP3 H262137 1.554 2.899 2.114 -1.0711 -0.9219 0.6929 1855TIP3 OH262138 0.461 2.781 12.609 0.0632 0.6542 -0.2689 1855TIP3 H162139 0.417 2.702 12.639 0.7596 0.6357 0.7360 1855TIP3 H262140 0.433 2.849 12.670 -0.6498 1.2439 -1.2149 1856TIP3 OH262141 0.315 0.241 9.614 -0.1234 -0.3409 -0.3844 1856TIP3 H162142 0.258 0.251 9.537 1.3815 0.7113 -1.4273 1856TIP3 H262143 0.353 0.328 9.627 0.2739 -0.6987 1.0813 1857TIP3 OH262144 2.156 1.524 12.516 -0.1039 0.0543 0.1968 1857TIP3 H162145 2.244 1.558 12.531 0.0656 0.9602 -2.3006 1857TIP3 H262146 2.099 1.580 12.569 0.6493 0.9693 0.0689 1858TIP3 OH262147 10.360 1.261 8.621 -0.3437 0.1103 -0.0896 1858TIP3 H162148 10.381 1.279 8.529 0.1088 0.6256 0.1091 1858TIP3 H262149 10.445 1.260 8.665 -0.6762 1.7312 0.6422 1859TIP3 OH262150 6.347 8.928 0.941 -0.3162 0.6504 -0.3907 1859TIP3 H162151 6.411 8.997 0.962 -0.5679 1.0286 -0.8391 1859TIP3 H262152 6.267 8.955 0.987 0.1010 -0.3230 0.9585 1860TIP3 OH262153 6.014 4.930 9.949 -0.5917 0.1740 -0.0333 1860TIP3 H162154 5.925 4.949 9.977 0.2600 1.2149 2.2500 1860TIP3 H262155 6.048 5.015 9.918 -0.7082 -0.4484 -2.0019 1861TIP3 OH262156 10.987 4.578 10.900 0.4870 -0.0830 0.0194 1861TIP3 H162157 11.009 4.657 10.851 -2.0926 -0.1657 -1.4743 1861TIP3 H262158 11.031 4.508 10.853 -0.8546 0.0033 -1.4549 1862TIP3 OH262159 2.262 2.069 12.038 -0.8764 -0.7381 -0.1119 1862TIP3 H162160 2.192 2.051 12.101 -0.5811 1.2610 0.8732 1862TIP3 H262161 2.257 2.163 12.023 -0.3182 -1.0233 -2.3932 1863TIP3 OH262162 9.019 9.982 3.241 0.1047 -0.1760 -0.0340 1863TIP3 H162163 8.968 9.916 3.194 -1.0686 0.2585 0.5800 1863TIP3 H262164 9.087 9.932 3.286 0.4779 -0.7312 -1.1713 1864TIP3 OH262165 11.017 1.774 2.359 -0.4908 0.0405 -0.0796 1864TIP3 H162166 11.064 1.857 2.359 0.1352 -0.2990 -0.8694 1864TIP3 H262167 10.998 1.757 2.451 -1.6878 1.6381 0.0102 1865TIP3 OH262168 0.555 5.977 9.643 0.2012 0.5499 -0.4989 1865TIP3 H162169 0.484 5.941 9.590 1.4653 -0.7144 -1.4049 1865TIP3 H262170 0.511 6.029 9.710 -1.6421 -1.0382 -0.3915 1866TIP3 OH262171 5.331 4.853 9.179 -0.5212 -0.2590 0.3673 1866TIP3 H162172 5.268 4.915 9.142 -0.4633 -0.7301 -0.5579 1866TIP3 H262173 5.310 4.850 9.272 -0.8898 0.7193 0.3334 1867TIP3 OH262174 5.488 2.508 11.159 -0.0055 0.1848 -0.1643 1867TIP3 H162175 5.526 2.566 11.093 1.5982 1.2972 1.6498 1867TIP3 H262176 5.406 2.551 11.185 -0.3778 0.0057 -0.9939 1868TIP3 OH262177 11.272 1.228 10.072 0.4036 0.1588 0.3209 1868TIP3 H162178 11.319 1.307 10.046 1.0305 1.3591 4.4878 1868TIP3 H262179 11.195 1.226 10.014 1.8326 2.1462 -1.8182 1869TIP3 OH262180 8.614 3.554 11.055 0.0523 0.3374 0.0092 1869TIP3 H162181 8.565 3.599 11.124 0.1843 0.2192 0.1824 1869TIP3 H262182 8.701 3.539 11.094 -0.1834 -0.6431 0.1949 1870TIP3 OH262183 0.053 4.689 9.619 -0.0654 -0.4382 -0.5198 1870TIP3 H162184 0.013 4.756 9.675 -0.6875 -0.4198 -0.9827 1870TIP3 H262185 0.039 4.608 9.667 0.5207 -0.2655 -0.0470 1871TIP3 OH262186 0.072 8.407 12.651 -0.3740 0.2406 -0.0705 1871TIP3 H162187 0.100 8.429 12.562 -1.0926 -1.8161 -0.8638 1871TIP3 H262188 -0.005 8.461 12.667 -1.5123 -0.8517 -1.5606 1872TIP3 OH262189 11.336 9.473 12.525 -0.1944 0.2759 -0.2334 1872TIP3 H162190 11.370 9.471 12.436 -0.9844 -1.1494 -0.5385 1872TIP3 H262191 11.250 9.513 12.518 -0.1987 0.2932 -0.0909 1873TIP3 OH262192 10.392 8.011 1.151 0.0216 0.3275 -0.2290 1873TIP3 H162193 10.386 8.098 1.188 -0.4601 -0.1685 0.8884 1873TIP3 H262194 10.476 8.010 1.104 0.6185 0.9861 0.8070 1874TIP3 OH262195 10.959 8.281 8.902 -0.4974 -0.7476 -0.0351 1874TIP3 H162196 11.044 8.300 8.942 -1.1275 -0.8173 1.4296 1874TIP3 H262197 10.965 8.189 8.877 0.0876 -0.5709 -0.5541 1875TIP3 OH262198 0.372 1.813 0.937 0.1792 0.4949 0.1992 1875TIP3 H162199 0.370 1.845 1.027 1.2106 -0.7685 0.6916 1875TIP3 H262200 0.422 1.732 0.941 0.6968 0.6823 -1.6021 1876TIP3 OH262201 9.405 10.935 12.298 -0.6979 -0.0546 0.4063 1876TIP3 H162202 9.369 11.008 12.349 1.3063 1.4505 -0.1887 1876TIP3 H262203 9.436 10.873 12.363 -0.5295 0.6318 0.9931 1877TIP3 OH262204 7.951 1.229 0.098 -1.2196 -0.5248 -0.0470 1877TIP3 H162205 7.925 1.176 0.022 -2.2538 -0.3844 0.1990 1877TIP3 H262206 7.952 1.168 0.171 -0.1049 -0.6851 -0.1785 1878TIP3 OH262207 10.357 8.536 12.880 0.0353 0.5262 0.4405 1878TIP3 H162208 10.441 8.570 12.909 -0.0871 1.3606 -0.1363 1878TIP3 H262209 10.298 8.611 12.882 0.0915 0.7526 -2.2056 1879TIP3 OH262210 3.479 1.595 8.511 0.3998 -0.4947 -0.4311 1879TIP3 H162211 3.409 1.653 8.479 -0.3359 -1.3879 -0.4762 1879TIP3 H262212 3.548 1.655 8.541 -0.7760 0.4279 0.5275 1880TIP3 OH262213 11.137 11.520 11.161 0.7521 0.0518 0.5847 1880TIP3 H162214 11.046 11.546 11.179 0.0022 -1.0182 -1.3179 1880TIP3 H262215 11.162 11.573 11.085 0.8283 -1.3946 -0.4305 1881TIP3 OH262216 5.719 6.595 11.358 -0.2395 0.3505 0.1346 1881TIP3 H162217 5.758 6.560 11.278 -0.5600 0.1795 0.0514 1881TIP3 H262218 5.738 6.689 11.355 -1.4172 0.5673 -0.8162 1882TIP3 OH262219 9.781 1.767 8.410 -0.4883 -0.9210 0.3581 1882TIP3 H162220 9.807 1.749 8.320 -1.8498 -1.3052 0.0253 1882TIP3 H262221 9.759 1.860 8.411 0.7244 -0.6128 0.6215 1883TIP3 OH262222 10.010 4.282 10.211 -0.0354 0.5341 -0.0159 1883TIP3 H162223 10.035 4.317 10.296 -2.7159 -1.1955 1.6546 1883TIP3 H262224 9.929 4.328 10.189 -2.5946 -2.8571 1.3369 1884TIP3 OH262225 7.712 7.148 12.611 0.0281 0.7505 0.0057 1884TIP3 H162226 7.706 7.058 12.643 -0.0722 0.3019 -1.1961 1884TIP3 H262227 7.780 7.189 12.665 3.2691 -1.3099 -2.1193 1885TIP3 OH262228 10.026 5.257 11.290 0.0114 -0.1100 0.2089 1885TIP3 H162229 10.008 5.173 11.333 1.5300 0.2415 1.5967 1885TIP3 H262230 9.976 5.321 11.340 0.2771 0.0470 0.2745 1886TIP3 OH262231 1.543 4.775 11.377 -0.1426 -0.2626 -0.0716 1886TIP3 H162232 1.575 4.720 11.449 0.0945 -0.7492 -0.5488 1886TIP3 H262233 1.507 4.852 11.421 0.8374 -0.1235 0.5226 1887TIP3 OH262234 5.340 9.868 12.235 0.0684 -0.0649 0.1316 1887TIP3 H162235 5.305 9.924 12.304 -1.6195 0.4372 -1.0405 1887TIP3 H262236 5.371 9.929 12.168 -1.0327 -0.4752 -0.8002 1888TIP3 OH262237 10.419 9.212 10.220 0.3641 -0.1884 0.2718 1888TIP3 H162238 10.391 9.235 10.309 -0.6849 -0.5189 0.0383 1888TIP3 H262239 10.505 9.171 10.232 -0.2712 -1.2857 1.2657 1889TIP3 OH262240 4.634 3.668 10.043 0.4081 -0.7031 0.6817 1889TIP3 H162241 4.589 3.715 10.113 0.7519 -1.9457 1.7860 1889TIP3 H262242 4.571 3.600 10.016 0.0341 0.1481 -0.6709 1890TIP3 OH262243 9.120 6.322 12.102 -0.1034 -0.3157 0.4332 1890TIP3 H162244 9.140 6.237 12.062 1.2740 0.8407 -1.4540 1890TIP3 H262245 9.147 6.312 12.193 -1.6516 -2.4453 0.7431 1891TIP3 OH262246 10.951 2.967 9.398 0.2166 -0.8185 0.6154 1891TIP3 H162247 11.047 2.973 9.404 0.1699 1.4159 0.0930 1891TIP3 H262248 10.921 2.961 9.488 0.7747 1.4634 1.0175 1892TIP3 OH262249 11.518 5.607 0.142 -0.3333 -0.5114 -0.2067 1892TIP3 H162250 11.510 5.532 0.201 1.3669 0.5540 1.5050 1892TIP3 H262251 11.493 5.683 0.195 1.1435 0.4787 -0.8372 1893TIP3 OH262252 0.763 11.551 1.155 0.0762 0.7105 0.3234 1893TIP3 H162253 0.673 11.554 1.188 -0.1457 -1.5069 0.0946 1893TIP3 H262254 0.797 11.639 1.169 -1.9398 1.4464 0.9452 1894TIP3 OH262255 1.112 2.762 3.780 0.3512 -0.3207 -0.0661 1894TIP3 H162256 1.055 2.748 3.855 1.2283 1.8384 1.0735 1894TIP3 H262257 1.198 2.780 3.817 1.2992 -1.2988 -1.6759 1895TIP3 OH262258 10.276 2.298 10.393 -0.2750 -0.7538 0.1024 1895TIP3 H162259 10.216 2.352 10.342 0.4932 1.1126 1.0819 1895TIP3 H262260 10.260 2.324 10.483 -0.2139 -2.5654 0.6685 1896TIP3 OH262261 4.327 2.092 9.230 0.6976 0.2127 0.6122 1896TIP3 H162262 4.249 2.059 9.275 1.9985 -4.0478 0.2160 1896TIP3 H262263 4.317 2.061 9.139 0.9435 3.3980 -0.6304 1897TIP3 OH262264 4.840 5.455 12.675 0.6577 -0.6317 0.4055 1897TIP3 H162265 4.859 5.390 12.606 2.6033 0.8135 -0.5139 1897TIP3 H262266 4.926 5.491 12.698 -0.1129 -0.1086 2.6604 1898TIP3 OH262267 8.541 2.799 11.748 0.3385 -0.2792 0.1123 1898TIP3 H162268 8.564 2.814 11.840 -0.0707 0.3652 0.1182 1898TIP3 H262269 8.625 2.791 11.703 0.5591 0.6424 0.3455 1899TIP3 OH262270 3.180 8.816 3.252 -0.0681 0.1448 0.0383 1899TIP3 H162271 3.234 8.791 3.177 -1.6809 1.5836 -1.7012 1899TIP3 H262272 3.158 8.733 3.293 3.7206 -0.5270 1.1574 1900TIP3 OH262273 7.924 5.062 9.383 -0.1031 0.2457 -0.3283 1900TIP3 H162274 7.943 5.155 9.367 0.4251 0.1495 -0.2966 1900TIP3 H262275 7.844 5.045 9.335 -0.2884 0.7578 -0.2119 1901TIP3 OH262276 10.535 0.884 13.109 -0.2337 -0.6126 -0.0761 1901TIP3 H162277 10.459 0.829 13.087 -0.7972 -0.7159 1.9590 1901TIP3 H262278 10.577 0.839 13.182 -0.1109 1.1271 0.9743 1902TIP3 OH262279 10.260 10.406 13.061 0.2571 0.0726 0.1268 1902TIP3 H162280 10.331 10.417 12.998 0.3796 1.2135 0.4453 1902TIP3 H262281 10.186 10.453 13.022 0.2530 0.5422 0.6925 1903TIP3 OH262282 9.711 6.676 9.451 -0.7829 -0.2925 0.5021 1903TIP3 H162283 9.627 6.660 9.408 -0.4645 -0.1397 -0.1760 1903TIP3 H262284 9.740 6.589 9.479 -1.4446 -0.2824 1.2809 1904TIP3 OH262285 10.005 2.958 5.127 0.1598 -0.4230 -0.2565 1904TIP3 H162286 10.067 3.027 5.105 -0.0335 -0.0783 0.2495 1904TIP3 H262287 9.953 2.995 5.199 -1.8526 -0.0039 -1.8484 1905TIP3 OH262288 0.019 10.615 0.202 0.1312 -0.4809 0.1250 1905TIP3 H162289 0.083 10.581 0.140 -1.6085 0.4728 -2.3707 1905TIP3 H262290 0.044 10.706 0.215 -0.5060 -0.1786 -0.6541 1906TIP3 OH262291 0.752 1.083 2.600 0.0391 -0.2480 -0.2574 1906TIP3 H162292 0.782 1.164 2.641 -1.7266 0.0588 0.5027 1906TIP3 H262293 0.736 1.107 2.509 -2.4276 0.8610 0.3922 1907TIP3 OH262294 0.886 2.005 9.384 -0.5958 -0.1824 0.6617 1907TIP3 H162295 0.952 2.074 9.387 0.1152 -0.7955 -0.3702 1907TIP3 H262296 0.930 1.928 9.420 -0.8391 -0.5284 0.2206 1908TIP3 OH262297 0.862 8.056 13.310 -0.1439 0.3057 -0.0402 1908TIP3 H162298 0.777 8.051 13.266 0.1098 -1.1878 -0.3971 1908TIP3 H262299 0.856 7.991 13.380 0.0626 1.4757 1.1025 1909TIP3 OH262300 7.968 3.444 12.005 0.1825 -0.3475 0.2898 1909TIP3 H162301 7.963 3.450 11.909 0.4841 -0.7953 0.2391 1909TIP3 H262302 8.059 3.466 12.026 -0.5670 2.7509 0.7574 1910TIP3 OH262303 9.998 11.602 11.553 0.7716 -0.3710 0.3832 1910TIP3 H162304 9.991 11.636 11.642 -0.0429 -2.0874 1.0381 1910TIP3 H262305 10.092 11.602 11.535 0.8043 2.4801 0.1546 1911TIP3 OH262306 5.427 7.303 10.030 -0.1572 0.4091 -0.0832 1911TIP3 H162307 5.367 7.309 9.956 -0.6033 1.1406 0.3285 1911TIP3 H262308 5.513 7.325 9.994 -0.6203 2.3624 -0.0826 1912TIP3 OH262309 0.366 6.444 0.978 -0.5865 0.6485 -0.7186 1912TIP3 H162310 0.431 6.514 0.974 -0.3283 0.6240 1.5474 1912TIP3 H262311 0.416 6.367 1.006 -0.9082 -0.4589 -2.9401 1913TIP3 OH262312 4.967 10.275 10.711 -0.0193 0.5708 0.0510 1913TIP3 H162313 4.947 10.182 10.714 1.4979 0.2353 0.5821 1913TIP3 H262314 5.046 10.285 10.764 1.5879 1.6570 -2.3261 1914TIP3 OH262315 4.423 10.109 11.060 -0.4975 0.2207 -0.1941 1914TIP3 H162316 4.417 10.047 10.987 -1.1785 2.9395 -2.6473 1914TIP3 H262317 4.364 10.073 11.126 -1.5020 -1.3378 -1.8303 1915TIP3 OH262318 11.095 10.541 8.514 0.4864 -0.4059 0.7781 1915TIP3 H162319 11.032 10.609 8.534 1.1749 1.3097 -2.3378 1915TIP3 H262320 11.179 10.575 8.545 0.5168 -0.8854 1.2513 1916TIP3 OH262321 11.095 0.395 11.401 -0.2612 0.1786 -0.3124 1916TIP3 H162322 11.109 0.322 11.340 -0.4506 -0.2691 0.1688 1916TIP3 H262323 11.084 0.353 11.486 0.0266 0.8013 0.0375 1917TIP3 OH262324 10.669 3.366 2.682 0.0284 0.0081 -0.4584 1917TIP3 H162325 10.763 3.351 2.675 0.1892 0.1100 1.1387 1917TIP3 H262326 10.629 3.280 2.674 0.5559 -0.6538 2.7286 1918TIP3 OH262327 3.417 5.136 9.629 -0.1650 -0.1283 0.7404 1918TIP3 H162328 3.356 5.153 9.700 -0.2338 0.8644 0.4519 1918TIP3 H262329 3.423 5.040 9.625 -2.2481 -0.2917 0.3059 1919TIP3 OH262330 4.011 0.206 8.861 -0.0205 -0.5186 0.5307 1919TIP3 H162331 4.031 0.294 8.892 2.2596 -1.1534 1.0940 1919TIP3 H262332 3.938 0.217 8.800 0.3967 1.7882 0.3732 1920TIP3 OH262333 10.494 2.651 10.813 -0.3034 0.2333 0.1536 1920TIP3 H162334 10.419 2.707 10.794 0.8338 0.8421 -3.1539 1920TIP3 H262335 10.570 2.709 10.808 0.5417 -0.6230 2.0742 1921TIP3 OH262336 0.397 10.734 11.107 0.0733 0.2353 -0.5631 1921TIP3 H162337 0.309 10.705 11.083 -0.0190 -0.4280 0.5060 1921TIP3 H262338 0.455 10.677 11.058 -0.1064 -0.6173 0.2017 1922TIP3 OH262339 10.330 3.398 10.906 -0.1045 -0.3584 -0.3419 1922TIP3 H162340 10.328 3.486 10.946 -0.1405 -0.7207 0.4742 1922TIP3 H262341 10.416 3.394 10.863 -0.1430 0.1090 -0.4737 1923TIP3 OH262342 3.213 1.073 10.080 -0.0974 0.5435 0.0710 1923TIP3 H162343 3.183 1.002 10.024 1.1398 -0.2381 0.3621 1923TIP3 H262344 3.194 1.043 10.169 -3.0976 2.2542 0.1327 1924TIP3 OH262345 10.954 6.305 2.638 0.5972 0.0952 -0.1511 1924TIP3 H162346 10.875 6.355 2.659 0.0243 -1.0959 0.6397 1924TIP3 H262347 11.024 6.371 2.634 -0.1812 0.9931 0.5709 1925TIP3 OH262348 1.183 9.177 1.205 0.3913 0.1780 -0.1174 1925TIP3 H162349 1.263 9.129 1.186 0.4763 0.4615 -0.4953 1925TIP3 H262350 1.211 9.249 1.262 0.4079 0.2801 -0.2532 1926TIP3 OH262351 0.692 1.160 11.501 -0.1945 -0.2660 0.2431 1926TIP3 H162352 0.680 1.215 11.578 -0.3450 -0.2119 0.1817 1926TIP3 H262353 0.691 1.221 11.427 -0.1331 -0.3265 0.1927 1927TIP3 OH262354 1.172 9.433 10.538 0.4249 -0.3348 -0.1580 1927TIP3 H162355 1.140 9.408 10.451 0.7087 -0.4805 -0.2234 1927TIP3 H262356 1.130 9.517 10.557 -0.6970 -0.9380 0.1396 1928TIP3 OH262357 9.892 2.723 9.341 0.0162 0.7335 -0.4893 1928TIP3 H162358 9.817 2.764 9.297 1.1478 0.1668 -3.0956 1928TIP3 H262359 9.869 2.630 9.345 -0.2385 0.8293 0.5180 1929TIP3 OH262360 4.468 11.129 10.897 -0.2647 0.4327 0.1850 1929TIP3 H162361 4.414 11.144 10.975 0.3771 1.3619 0.4724 1929TIP3 H262362 4.411 11.150 10.824 -1.6021 -2.5229 0.2141 1930TIP3 OH262363 5.062 6.093 0.806 -0.0880 0.7246 -0.5302 1930TIP3 H162364 5.036 6.010 0.767 0.0998 0.2374 0.3413 1930TIP3 H262365 5.158 6.091 0.806 -0.0830 0.8700 -0.3676 1931TIP3 OH262366 0.056 0.827 13.133 0.0482 0.0083 -0.4221 1931TIP3 H162367 0.055 0.840 13.228 -1.0023 3.1636 -0.7362 1931TIP3 H262368 0.050 0.733 13.122 1.5283 -0.5798 2.6326 1932TIP3 OH262369 9.296 0.857 8.160 -0.3386 -0.7257 0.4420 1932TIP3 H162370 9.365 0.916 8.190 -1.7450 0.7534 0.8867 1932TIP3 H262371 9.305 0.780 8.216 -0.0595 0.1084 1.5889 1933TIP3 OH262372 11.463 10.929 9.812 0.2787 0.0208 0.9600 1933TIP3 H162373 11.448 10.838 9.787 0.1818 0.1659 0.4660 1933TIP3 H262374 11.388 10.976 9.774 0.5050 0.3506 0.9178 1934TIP3 OH262375 8.371 11.284 11.249 -0.0913 -0.3785 -0.1916 1934TIP3 H162376 8.424 11.279 11.329 -1.5180 -1.4040 0.7501 1934TIP3 H262377 8.315 11.360 11.262 -0.2461 -0.4799 -0.2624 1935TIP3 OH262378 4.540 10.549 9.258 0.4563 -0.1745 0.1924 1935TIP3 H162379 4.478 10.479 9.278 1.4049 -1.7640 -2.0060 1935TIP3 H262380 4.496 10.603 9.193 0.1797 0.6192 1.0177 1936TIP3 OH262381 1.973 0.881 2.915 0.1022 -0.2744 0.2099 1936TIP3 H162382 2.045 0.822 2.892 0.2143 -0.8914 2.0159 1936TIP3 H262383 1.943 0.851 3.000 -1.0660 1.1481 0.3425 1937TIP3 OH262384 1.576 2.228 10.261 0.2708 -0.5512 -0.2879 1937TIP3 H162385 1.498 2.194 10.305 -0.1927 -0.3088 -0.8947 1937TIP3 H262386 1.585 2.317 10.294 0.3626 -0.6196 -0.1287 1938TIP3 OH262387 11.608 1.534 1.536 -0.3941 -0.0062 -0.1657 1938TIP3 H162388 11.583 1.443 1.552 -0.4715 -0.0175 -0.3584 1938TIP3 H262389 11.526 1.583 1.542 -0.0572 0.4110 2.5218 1939TIP3 OH262390 4.907 4.046 1.188 -0.3375 0.1161 0.4171 1939TIP3 H162391 4.999 4.050 1.216 -0.2014 -2.4907 0.5819 1939TIP3 H262392 4.911 4.048 1.093 -0.1807 0.5870 0.4268 1940TIP3 OH262393 9.080 0.194 9.115 0.2463 -0.5538 -0.0665 1940TIP3 H162394 9.076 0.224 9.025 1.6304 -0.4602 -0.1083 1940TIP3 H262395 9.027 0.257 9.164 1.5370 0.8603 -0.4418 1941TIP3 OH262396 1.673 1.557 11.126 -0.0817 -0.1726 -0.3082 1941TIP3 H162397 1.604 1.493 11.141 -0.5568 0.4046 -0.0072 1941TIP3 H262398 1.630 1.642 11.132 0.6082 0.1917 -0.3349 1942TIP3 OH262399 6.339 2.405 0.164 0.8519 -0.2292 -0.2252 1942TIP3 H162400 6.352 2.402 0.259 -1.0540 1.1356 0.1296 1942TIP3 H262401 6.410 2.352 0.128 3.3367 1.5395 1.7783 1943TIP3 OH262402 9.852 3.414 9.478 -0.1222 0.1171 -0.7293 1943TIP3 H162403 9.948 3.418 9.479 -0.1286 2.9480 0.4678 1943TIP3 H262404 9.830 3.378 9.392 2.0036 -0.4986 -1.0743 1944TIP3 OH262405 6.351 2.255 8.431 -0.6420 -0.1707 0.5479 1944TIP3 H162406 6.259 2.235 8.416 -1.1278 1.9706 0.3778 1944TIP3 H262407 6.398 2.176 8.406 -2.4813 -1.6482 1.5488 1945TIP3 OH262408 11.510 1.316 9.662 -0.3408 0.0186 0.0489 1945TIP3 H162409 11.578 1.303 9.597 1.9842 1.3071 2.0704 1945TIP3 H262410 11.509 1.234 9.712 -0.4073 -0.0588 -0.0778 1946TIP3 OH262411 11.385 8.324 1.955 -0.3331 0.2687 -0.5162 1946TIP3 H162412 11.392 8.313 2.050 -1.0185 1.9162 -0.2488 1946TIP3 H262413 11.294 8.300 1.935 -0.6643 1.4915 -0.5087 1947TIP3 OH262414 0.690 0.798 9.974 -0.4831 -0.3556 0.1698 1947TIP3 H162415 0.644 0.743 10.037 -1.9378 0.0452 -0.5176 1947TIP3 H262416 0.781 0.767 9.978 0.1275 1.3022 4.2946 1948TIP3 OH262417 4.250 6.828 11.718 0.4480 0.3390 0.3424 1948TIP3 H162418 4.255 6.744 11.672 1.5763 -0.3476 1.6477 1948TIP3 H262419 4.232 6.805 11.809 2.1411 1.4006 0.9957 1949TIP3 OH262420 1.957 3.571 12.633 -0.3011 -0.2271 -0.0112 1949TIP3 H162421 2.039 3.614 12.609 0.2850 -0.4079 1.5311 1949TIP3 H262422 1.906 3.640 12.676 -0.1696 -0.5645 0.7033 1950TIP3 OH262423 4.259 7.070 10.387 0.4787 0.4983 -0.0505 1950TIP3 H162424 4.229 7.031 10.305 0.0279 -0.2677 0.4746 1950TIP3 H262425 4.283 6.996 10.442 0.8124 1.0074 0.5055 1951TIP3 OH262426 1.576 11.370 12.450 -0.7446 0.1393 0.0623 1951TIP3 H162427 1.522 11.345 12.376 -0.2613 -2.3614 0.4510 1951TIP3 H262428 1.594 11.463 12.437 -1.0286 -0.1149 -2.6996 1952TIP3 OH262429 4.840 3.578 9.102 -0.8386 0.2176 -0.2560 1952TIP3 H162430 4.806 3.508 9.046 0.6076 0.2571 -1.2446 1952TIP3 H262431 4.895 3.631 9.043 0.3704 0.5338 1.1034 1953TIP3 OH262432 7.113 7.252 11.969 0.2669 -0.4209 -0.5091 1953TIP3 H162433 7.173 7.261 12.043 0.6887 0.0523 -0.9058 1953TIP3 H262434 7.047 7.189 12.000 -0.0632 0.4300 0.6002 1954TIP3 OH262435 5.230 2.341 3.417 -0.1929 0.2589 -0.4602 1954TIP3 H162436 5.246 2.276 3.349 0.7354 -0.7200 0.6535 1954TIP3 H262437 5.244 2.425 3.373 -0.7620 -0.2895 -1.7528 1955TIP3 OH262438 6.944 10.458 13.226 -0.9092 -0.4021 -0.3164 1955TIP3 H162439 7.031 10.427 13.204 -1.6076 -2.4399 -0.4371 1955TIP3 H262440 6.891 10.442 13.148 -1.4251 0.7484 -0.2299 1956TIP3 OH262441 1.809 2.732 11.021 0.5105 0.0400 -0.4160 1956TIP3 H162442 1.747 2.804 11.011 -1.9536 -1.7275 0.9162 1956TIP3 H262443 1.784 2.670 10.953 0.9694 -0.5986 -0.0089 1957TIP3 OH262444 0.878 2.516 9.629 -0.0841 -0.1717 0.0084 1957TIP3 H162445 0.905 2.475 9.711 0.3049 -0.5905 -0.3263 1957TIP3 H262446 0.814 2.456 9.592 -0.4082 0.1142 0.0960 1958TIP3 OH262447 6.500 6.629 2.209 -0.8738 -0.5458 0.3315 1958TIP3 H162448 6.469 6.715 2.236 -0.6969 -0.8831 1.6876 1958TIP3 H262449 6.451 6.568 2.264 0.5081 -1.2077 0.8554 1959TIP3 OH262450 8.687 0.975 10.821 0.1475 0.2577 -0.1340 1959TIP3 H162451 8.658 0.891 10.785 -1.1791 0.1661 1.0474 1959TIP3 H262452 8.751 0.951 10.888 1.3008 0.3312 -1.1781 1960TIP3 OH262453 9.370 0.244 9.256 0.0359 -0.1478 -0.2444 1960TIP3 H162454 9.375 0.326 9.207 1.3109 0.0215 0.1364 1960TIP3 H262455 9.303 0.259 9.322 0.7424 0.8569 0.2714 1961TIP3 OH262456 10.960 5.359 13.098 0.0603 0.0406 -0.4726 1961TIP3 H162457 10.941 5.284 13.155 1.8644 -0.7363 -0.8196 1961TIP3 H262458 10.967 5.321 13.011 1.9875 0.4241 -0.5144 1962TIP3 OH262459 3.672 1.936 10.135 0.2097 0.3672 0.4345 1962TIP3 H162460 3.766 1.933 10.123 0.1503 0.3880 -0.0257 1962TIP3 H262461 3.635 1.930 10.047 -0.1680 2.9498 0.3576 1963TIP3 OH262462 4.348 5.545 11.068 -0.6019 -0.1281 0.1244 1963TIP3 H162463 4.295 5.482 11.116 1.5772 -0.4911 2.2257 1963TIP3 H262464 4.352 5.622 11.124 1.0956 -0.1449 0.0950 1964TIP3 OH262465 10.663 9.059 9.585 0.8936 0.7295 0.4051 1964TIP3 H162466 10.684 9.147 9.552 0.9652 0.8710 0.8131 1964TIP3 H262467 10.581 9.036 9.543 1.2005 0.7230 -0.2048 1965TIP3 OH262468 10.873 10.914 3.029 0.0436 0.1824 0.0991 1965TIP3 H162469 10.823 10.986 3.069 -0.2316 -0.5814 1.1758 1965TIP3 H262470 10.947 10.957 2.986 -0.2796 1.1363 0.4672 1966TIP3 OH262471 4.371 11.071 0.565 0.1160 -0.1298 -0.2334 1966TIP3 H162472 4.355 11.082 0.471 -0.5968 0.4253 -0.0509 1966TIP3 H262473 4.442 11.006 0.569 -0.2869 -0.6530 -1.1378 1967TIP3 OH262474 11.555 3.274 11.725 -0.1528 0.6380 0.4143 1967TIP3 H162475 11.612 3.236 11.792 1.0655 2.0475 0.2252 1967TIP3 H262476 11.565 3.217 11.649 -2.4907 -1.7106 1.6933 1968TIP3 OH262477 3.691 10.482 2.269 0.2404 -0.0999 -0.2022 1968TIP3 H162478 3.706 10.532 2.349 1.2539 -1.0294 0.2220 1968TIP3 H262479 3.778 10.450 2.244 -0.3177 -1.4194 -0.5849 1969TIP3 OH262480 11.488 2.260 9.463 -0.6606 -0.0869 0.3710 1969TIP3 H162481 11.456 2.306 9.541 -0.4815 -0.5141 0.6982 1969TIP3 H262482 11.448 2.173 9.468 -0.4634 -0.1935 0.1090 1970TIP3 OH262483 2.281 2.850 9.641 -0.3289 0.0203 -0.0797 1970TIP3 H162484 2.199 2.861 9.689 -1.4542 -0.6714 -1.7152 1970TIP3 H262485 2.287 2.927 9.585 0.1842 0.1168 0.1059 1971TIP3 OH262486 0.324 11.394 2.603 0.0985 0.5290 0.2133 1971TIP3 H162487 0.398 11.349 2.561 -0.2947 0.5529 -0.5256 1971TIP3 H262488 0.299 11.461 2.539 -1.5302 -0.4581 -0.2273 1972TIP3 OH262489 1.981 8.581 9.405 -0.0795 -0.9423 0.5380 1972TIP3 H162490 2.073 8.556 9.401 0.5396 1.1648 0.6490 1972TIP3 H262491 1.967 8.631 9.324 -0.7563 -0.1170 1.1533 1973TIP3 OH262492 11.407 2.623 9.002 0.6208 -0.2083 0.1823 1973TIP3 H162493 11.403 2.536 8.963 0.6914 -0.0615 -0.1539 1973TIP3 H262494 11.342 2.675 8.955 1.4083 0.2432 -0.4506 1974TIP3 OH262495 3.802 0.122 10.459 0.1386 -0.3941 0.2161 1974TIP3 H162496 3.856 0.084 10.389 -0.5179 -0.3519 -0.3297 1974TIP3 H262497 3.782 0.048 10.516 0.7769 -0.4067 0.4321 1975TIP3 OH262498 1.654 11.290 0.069 0.1172 0.3413 -0.4804 1975TIP3 H162499 1.723 11.338 0.115 -1.0554 1.1098 0.5738 1975TIP3 H262500 1.585 11.355 0.054 -1.7740 -1.0385 1.4983 1976TIP3 OH262501 7.229 5.956 3.832 -0.3564 -0.1153 0.0798 1976TIP3 H162502 7.242 5.901 3.755 1.8512 -0.4352 0.5923 1976TIP3 H262503 7.200 6.040 3.796 0.5890 -0.2657 -1.1150 1977TIP3 OH262504 5.531 2.086 12.375 0.3169 -0.0923 0.3617 1977TIP3 H162505 5.532 2.081 12.279 -0.1376 -1.8556 0.4122 1977TIP3 H262506 5.587 2.161 12.395 -1.2618 1.6431 -1.3242 1978TIP3 OH262507 1.439 3.248 2.075 0.2828 0.2923 -0.3418 1978TIP3 H162508 1.378 3.189 2.120 0.8328 -0.1565 -0.1689 1978TIP3 H262509 1.497 3.279 2.144 -0.1058 1.1867 -0.4039 1979TIP3 OH262510 7.909 2.086 10.982 -0.1739 0.1802 0.0760 1979TIP3 H162511 7.941 2.047 11.063 -0.1068 -2.5916 -1.1768 1979TIP3 H262512 7.966 2.161 10.968 1.6962 -0.9507 1.1526 1980TIP3 OH262513 5.835 4.888 13.206 -0.3399 0.6012 0.0060 1980TIP3 H162514 5.831 4.909 13.299 -1.2158 -1.1752 0.4246 1980TIP3 H262515 5.893 4.812 13.201 0.0015 0.9111 -0.9572 1981TIP3 OH262516 2.993 5.368 8.795 0.5589 -0.4490 0.0901 1981TIP3 H162517 2.967 5.366 8.703 -0.7272 -1.1337 0.4383 1981TIP3 H262518 2.971 5.457 8.824 1.8787 0.0790 -0.4952 1982TIP3 OH262519 8.922 1.015 11.414 -0.0437 0.5632 0.1530 1982TIP3 H162520 8.925 0.969 11.498 1.1224 -0.4093 -0.3867 1982TIP3 H262521 8.998 0.982 11.366 -0.0615 1.9238 -0.8694 1983TIP3 OH262522 10.699 1.920 3.028 0.3133 0.0372 -0.0022 1983TIP3 H162523 10.620 1.946 3.075 -0.0207 -0.8013 -0.0953 1983TIP3 H262524 10.692 1.966 2.944 -1.3452 -1.9370 -1.0237 1984TIP3 OH262525 4.900 3.180 1.349 -0.3862 -0.3922 0.0968 1984TIP3 H162526 4.831 3.222 1.298 1.5670 0.1072 -2.3148 1984TIP3 H262527 4.976 3.237 1.338 1.1718 -2.3155 0.3340 1985TIP3 OH262528 11.589 10.017 12.921 -0.6786 -0.3193 0.1648 1985TIP3 H162529 11.587 9.991 12.829 1.7595 0.9946 -0.3578 1985TIP3 H262530 11.571 10.111 12.919 -1.7414 -0.4844 1.1798 1986TIP3 OH262531 2.212 10.362 9.426 -0.0089 0.7827 0.1028 1986TIP3 H162532 2.218 10.351 9.331 -0.3868 3.1816 -0.2599 1986TIP3 H262533 2.153 10.293 9.454 1.1697 -0.8483 -1.1793 1987TIP3 OH262534 1.317 3.587 9.825 0.4740 0.0127 0.3395 1987TIP3 H162535 1.367 3.613 9.903 -0.8959 1.4790 0.8057 1987TIP3 H262536 1.383 3.569 9.759 1.6536 -0.0160 1.4723 1988TIP3 OH262537 6.634 5.557 10.129 0.3199 -0.4782 0.5250 1988TIP3 H162538 6.683 5.481 10.098 -0.2779 -0.5981 -0.1459 1988TIP3 H262539 6.697 5.605 10.184 0.7108 -1.4300 0.9386 1989TIP3 OH262540 6.691 2.412 10.171 -0.3376 0.1012 -0.4296 1989TIP3 H162541 6.704 2.383 10.262 1.9501 1.0855 -0.3788 1989TIP3 H262542 6.777 2.402 10.130 -0.9522 1.1100 -2.0648 1990TIP3 OH262543 0.731 3.700 9.508 0.0027 0.7354 0.5652 1990TIP3 H162544 0.649 3.748 9.518 0.4370 1.6139 0.0161 1990TIP3 H262545 0.752 3.669 9.597 -0.4029 1.3619 0.8798 1991TIP3 OH262546 2.694 4.674 10.164 -0.4725 0.1167 0.5141 1991TIP3 H162547 2.753 4.696 10.093 0.4788 -1.5395 0.7325 1991TIP3 H262548 2.606 4.677 10.126 -0.0504 0.2029 -0.4563 1992TIP3 OH262549 0.838 7.888 3.941 -0.3215 -0.6193 -0.0517 1992TIP3 H162550 0.892 7.820 3.899 0.3480 -0.4659 0.5331 1992TIP3 H262551 0.866 7.886 4.033 -0.9508 -0.1697 0.1507 1993TIP3 OH262552 1.439 4.501 10.821 -0.2361 -0.0337 -0.0226 1993TIP3 H162553 1.466 4.540 10.904 1.9620 0.1304 -0.7648 1993TIP3 H262554 1.478 4.414 10.822 -0.5918 -0.2076 -0.7016 1994TIP3 OH262555 11.351 1.912 11.342 0.0540 0.4201 -0.0698 1994TIP3 H162556 11.431 1.911 11.290 -0.0335 -1.6423 -0.2686 1994TIP3 H262557 11.334 1.820 11.362 -1.8944 0.8541 0.5508 1995TIP3 OH262558 3.741 5.524 0.170 -0.1486 -0.7788 -0.2738 1995TIP3 H162559 3.713 5.497 0.257 0.2145 0.6459 0.3074 1995TIP3 H262560 3.692 5.604 0.152 -0.1581 -1.0053 -1.3557 1996TIP3 OH262561 10.382 4.635 9.962 0.9533 0.1159 -0.4489 1996TIP3 H162562 10.301 4.585 9.971 0.3289 1.1808 -0.0375 1996TIP3 H262563 10.442 4.593 10.024 0.5382 -0.3026 -0.3234 1997TIP3 OH262564 4.789 2.994 9.992 -0.3021 -0.1610 0.3092 1997TIP3 H162565 4.847 3.031 10.058 0.4377 -0.3469 -0.2236 1997TIP3 H262566 4.793 3.056 9.919 0.2211 -0.7924 -0.2199 1998TIP3 OH262567 8.812 0.809 2.044 0.0928 -0.0193 0.1991 1998TIP3 H162568 8.793 0.721 2.074 -0.6239 -0.0007 -0.1725 1998TIP3 H262569 8.726 0.852 2.038 0.3696 0.4962 -0.2399 1999TIP3 OH262570 1.252 1.971 8.784 0.2419 0.5033 -0.2624 1999TIP3 H162571 1.181 1.967 8.848 0.5682 1.3058 0.1688 1999TIP3 H262572 1.236 1.897 8.726 -0.2339 -0.0660 0.5648 2000TIP3 OH262573 5.701 11.054 10.878 0.1917 -0.0697 -0.7726 2000TIP3 H162574 5.631 11.059 10.943 -0.4021 -2.4945 -1.1452 2000TIP3 H262575 5.667 11.104 10.803 -0.6109 -0.1684 -0.4897 2001TIP3 OH262576 5.324 3.001 9.512 -0.0774 0.4132 -0.1992 2001TIP3 H162577 5.296 2.969 9.598 0.1963 0.5236 -0.0684 2001TIP3 H262578 5.372 2.927 9.473 -1.0239 0.0236 -0.6578 2002TIP3 OH262579 9.903 2.228 9.327 0.3710 0.3169 0.4400 2002TIP3 H162580 9.829 2.171 9.307 -2.1025 2.8347 1.6389 2002TIP3 H262581 9.960 2.222 9.251 -2.8117 0.8111 -2.2045 2003TIP3 OH262582 2.850 4.253 10.103 -0.2976 0.4676 -0.3666 2003TIP3 H162583 2.896 4.252 10.019 -1.0529 -0.3043 -0.7942 2003TIP3 H262584 2.918 4.236 10.168 0.1110 -0.1381 -0.9328 2004TIP3 OH262585 8.548 7.489 9.661 -0.0204 0.4116 -0.3668 2004TIP3 H162586 8.559 7.565 9.604 0.1019 0.6806 0.0174 2004TIP3 H262587 8.636 7.452 9.669 -0.1358 0.0341 -0.8245 2005TIP3 OH262588 6.755 1.193 11.540 0.1905 -0.4936 -0.2983 2005TIP3 H162589 6.680 1.199 11.599 0.5799 0.4211 0.1056 2005TIP3 H262590 6.762 1.279 11.500 1.5447 -0.2851 0.3142 2006TIP3 OH262591 3.073 3.215 10.414 -0.0820 0.1731 0.0708 2006TIP3 H162592 3.000 3.277 10.420 0.3497 0.5632 1.6844 2006TIP3 H262593 3.032 3.129 10.416 -0.5435 0.3922 0.1967 2007TIP3 OH262594 1.411 2.932 8.591 -0.8356 -0.3564 0.0606 2007TIP3 H162595 1.374 3.017 8.567 -0.2669 -0.2856 -0.6205 2007TIP3 H262596 1.451 2.947 8.677 0.9800 0.6214 -0.8986 2008TIP3 OH262597 2.809 5.838 10.633 0.5769 0.0929 0.6230 2008TIP3 H162598 2.862 5.913 10.660 0.4311 0.2878 0.3780 2008TIP3 H262599 2.724 5.853 10.674 -0.3026 1.4562 -1.5218 2009TIP3 OH262600 5.080 3.731 11.905 -0.0632 -0.1114 -0.6640 2009TIP3 H162601 5.077 3.762 11.814 -0.7135 -3.4399 -1.9170 2009TIP3 H262602 4.989 3.710 11.926 0.4413 -2.3565 -0.4623 2010TIP3 OH262603 0.085 1.469 9.368 -0.3426 -0.1861 -0.1539 2010TIP3 H162604 0.162 1.513 9.404 -0.5172 -0.1751 0.2153 2010TIP3 H262605 0.087 1.382 9.408 -0.7957 -0.0158 0.2463 2011TIP3 OH262606 5.829 10.069 11.746 0.3430 -0.1132 -0.0107 2011TIP3 H162607 5.876 10.132 11.800 -2.2523 0.0088 2.3187 2011TIP3 H262608 5.859 9.983 11.777 0.3111 -0.0202 0.2846 2012TIP3 OH262609 2.525 10.325 9.872 0.3673 0.5182 -0.1421 2012TIP3 H162610 2.515 10.297 9.780 -0.6294 0.1929 0.0504 2012TIP3 H262611 2.456 10.390 9.885 -0.3442 -0.3795 0.7268 2013TIP3 OH262612 5.306 11.289 12.991 -0.0387 -0.5941 0.1801 2013TIP3 H162613 5.326 11.200 12.960 3.1378 -0.1126 0.5417 2013TIP3 H262614 5.289 11.278 13.084 1.5007 -0.7574 0.4761 2014TIP3 OH262615 9.840 5.601 11.013 0.2127 0.2731 -0.2063 2014TIP3 H162616 9.844 5.666 11.083 2.1848 1.4261 -1.3048 2014TIP3 H262617 9.825 5.518 11.059 -0.9125 1.2820 1.3552 2015TIP3 OH262618 3.236 1.560 9.508 0.1338 0.3616 -0.1658 2015TIP3 H162619 3.280 1.643 9.486 -2.3091 2.1708 1.1744 2015TIP3 H262620 3.218 1.568 9.602 -1.1387 -1.1956 -0.2461 2016TIP3 OH262621 11.195 6.555 11.038 -0.0016 0.3908 -0.5262 2016TIP3 H162622 11.161 6.612 11.107 0.5927 0.8363 -0.5988 2016TIP3 H262623 11.117 6.527 10.990 -0.4221 0.0307 0.3621 2017TIP3 OH262624 8.642 5.508 12.261 0.1642 0.4337 -0.2111 2017TIP3 H162625 8.646 5.598 12.230 0.0581 0.0985 -1.2407 2017TIP3 H262626 8.717 5.465 12.220 0.6752 0.2259 0.8977 2018TIP3 OH262627 8.864 0.571 12.073 0.1145 -0.0264 0.2374 2018TIP3 H162628 8.795 0.537 12.016 -0.3312 0.8590 0.2314 2018TIP3 H262629 8.922 0.496 12.088 0.5670 -0.1479 -1.8457 2019TIP3 OH262630 1.247 2.857 11.538 -0.4230 -0.3340 0.1544 2019TIP3 H162631 1.238 2.803 11.616 -1.4986 1.0431 1.0316 2019TIP3 H262632 1.323 2.820 11.492 -0.4640 -1.8819 1.2421 2020TIP3 OH262633 4.419 3.460 2.571 0.3420 0.3497 -0.0334 2020TIP3 H162634 4.407 3.371 2.604 -1.1054 -0.0910 -1.5940 2020TIP3 H262635 4.494 3.494 2.620 1.5630 -2.0628 -0.1004 2021TIP3 OH262636 8.077 3.235 1.285 -0.0952 0.2683 0.7068 2021TIP3 H162637 8.096 3.169 1.218 -0.6789 0.3585 0.4414 2021TIP3 H262638 8.039 3.186 1.357 1.2695 0.0646 1.3101 2022TIP3 OH262639 3.403 0.200 10.807 -0.2613 0.8144 0.3550 2022TIP3 H162640 3.410 0.168 10.717 0.6503 0.9324 0.3657 2022TIP3 H262641 3.368 0.127 10.857 -0.1539 0.5323 0.0172 2023TIP3 OH262642 8.116 9.620 9.055 -0.5572 -0.2314 0.0918 2023TIP3 H162643 8.157 9.621 8.969 -0.5560 -0.1492 0.0927 2023TIP3 H262644 8.110 9.712 9.080 -0.1833 -0.2749 0.3578 2024TIP3 OH262645 4.170 2.749 10.244 0.7829 0.2908 -0.0591 2024TIP3 H162646 4.246 2.707 10.283 1.1153 -0.0637 -1.0582 2024TIP3 H262647 4.182 2.737 10.150 -0.1577 0.8398 -0.2581 2025TIP3 OH262648 2.417 2.102 0.351 0.3181 0.1808 0.0640 2025TIP3 H162649 2.509 2.078 0.340 0.2008 -0.5083 0.5922 2025TIP3 H262650 2.408 2.183 0.301 1.4411 0.7649 0.7616 2026TIP3 OH262651 5.602 4.325 12.131 -0.1714 0.3598 -0.5703 2026TIP3 H162652 5.616 4.338 12.224 0.0104 0.8456 -0.6603 2026TIP3 H262653 5.674 4.267 12.104 -0.5255 -0.1972 -0.3136 2027TIP3 OH262654 1.066 2.638 1.306 -0.1758 -0.2218 -0.0308 2027TIP3 H162655 1.146 2.586 1.305 -0.7321 -1.1002 -0.2766 2027TIP3 H262656 1.045 2.649 1.398 0.1585 -0.1006 0.0306 2028TIP3 OH262657 3.043 0.623 11.388 -0.1419 0.3074 0.1064 2028TIP3 H162658 3.034 0.560 11.459 -0.5602 0.6577 0.3725 2028TIP3 H262659 3.097 0.693 11.424 0.6578 -0.0817 -0.3177 2029TIP3 OH262660 9.839 5.035 12.267 0.5647 0.4123 -0.6556 2029TIP3 H162661 9.915 4.982 12.242 0.1411 -0.9158 0.7539 2029TIP3 H262662 9.870 5.089 12.340 -0.4289 -2.0495 1.7640 2030TIP3 OH262663 7.586 6.699 10.585 0.0104 -0.1666 -0.7585 2030TIP3 H162664 7.607 6.792 10.600 0.2204 -0.3472 0.1370 2030TIP3 H262665 7.659 6.652 10.625 1.9021 -0.7094 -4.3552 2031TIP3 OH262666 3.017 4.935 12.905 -0.1784 -0.5406 0.5434 2031TIP3 H162667 3.077 4.966 12.837 2.9755 -1.4706 2.6753 2031TIP3 H262668 3.015 4.840 12.894 -0.3486 -0.6179 1.1987 2032TIP3 OH262669 2.305 6.065 8.932 -0.0797 -0.5750 -0.1240 2032TIP3 H162670 2.246 5.992 8.949 0.4281 -0.7824 0.8008 2032TIP3 H262671 2.262 6.114 8.861 -0.4262 -1.7491 -0.7583 2033TIP3 OH262672 2.647 10.984 13.055 -0.7450 -0.0801 -0.0725 2033TIP3 H162673 2.586 10.986 13.129 1.2767 -1.9745 1.8235 2033TIP3 H262674 2.726 11.028 13.088 -0.0897 -0.2334 -1.3942 2034TIP3 OH262675 10.312 9.154 12.961 -0.6320 0.4776 0.0761 2034TIP3 H162676 10.263 9.101 13.024 -0.2891 1.2780 1.0474 2034TIP3 H262677 10.402 9.122 12.966 -0.3274 1.3968 0.9982 2035TIP3 OH262678 1.753 5.313 9.286 0.3438 0.3934 0.6759 2035TIP3 H162679 1.711 5.345 9.366 -0.1408 1.3714 0.0411 2035TIP3 H262680 1.750 5.387 9.226 -0.8065 -0.8191 -0.8373 2036TIP3 OH262681 3.583 3.088 11.686 0.0496 0.8535 -0.4685 2036TIP3 H162682 3.496 3.119 11.660 0.3730 0.9231 -1.5183 2036TIP3 H262683 3.566 3.025 11.756 -0.9789 -0.3662 -1.7503 2037TIP3 OH262684 7.473 9.325 13.051 -0.6146 0.2888 0.3306 2037TIP3 H162685 7.510 9.260 12.991 1.0625 0.3800 1.2249 2037TIP3 H262686 7.386 9.343 13.015 0.5988 0.9558 -2.5730 2038TIP3 OH262687 9.708 2.937 10.355 0.0053 -0.1095 -0.2532 2038TIP3 H162688 9.671 3.025 10.351 1.6353 0.6196 -0.1253 2038TIP3 H262689 9.677 2.901 10.439 0.2755 0.8010 0.2476 2039TIP3 OH262690 2.601 3.595 11.308 -0.3438 -0.0697 0.2544 2039TIP3 H162691 2.535 3.553 11.364 -1.3602 -1.1690 -1.6504 2039TIP3 H262692 2.630 3.671 11.358 -1.1096 -1.0318 2.2960 2040TIP3 OH262693 6.737 0.864 11.298 0.2210 -0.1523 0.2028 2040TIP3 H162694 6.782 0.875 11.382 -1.4736 -1.6906 1.3899 2040TIP3 H262695 6.755 0.773 11.273 -2.0751 -0.8058 0.6920 2041TIP3 OH262696 1.790 2.910 10.381 -0.2229 -0.5054 -0.1136 2041TIP3 H162697 1.769 2.865 10.300 1.1092 -0.8800 -0.2813 2041TIP3 H262698 1.865 2.965 10.359 0.3391 -0.8257 0.9174 2042TIP3 OH262699 3.791 5.176 9.211 0.2288 0.0127 0.3797 2042TIP3 H162700 3.872 5.127 9.222 0.8593 0.7324 -0.8730 2042TIP3 H262701 3.811 5.241 9.143 -0.4407 2.2336 2.1607 2043TIP3 OH262702 0.024 1.738 11.074 -0.0475 0.0243 -0.5938 2043TIP3 H162703 0.025 1.772 10.984 1.1929 0.2894 -0.4896 2043TIP3 H262704 0.079 1.799 11.123 0.3153 -0.8402 0.0786 2044TIP3 OH262705 0.106 1.486 10.095 0.2955 0.1525 0.0979 2044TIP3 H162706 0.186 1.435 10.106 1.3108 1.6007 -0.3416 2044TIP3 H262707 0.132 1.576 10.113 -0.8779 0.8684 -1.5356 2045TIP3 OH262708 3.551 0.752 0.568 0.3336 0.3198 0.1624 2045TIP3 H162709 3.572 0.845 0.562 -0.6726 0.4881 -4.2079 2045TIP3 H262710 3.488 0.746 0.640 1.4074 2.7515 1.3943 2046TIP3 OH262711 3.847 6.665 0.654 -0.1446 0.2367 -0.4541 2046TIP3 H162712 3.861 6.573 0.635 0.4450 0.0033 1.0088 2046TIP3 H262713 3.813 6.701 0.572 2.0125 -0.7421 -1.8827 2047TIP3 OH262714 3.418 10.127 10.962 -0.4275 0.2629 -0.3347 2047TIP3 H162715 3.448 10.218 10.972 0.4307 0.1786 -1.8470 2047TIP3 H262716 3.462 10.079 11.032 2.1978 0.3472 -1.8301 2048TIP3 OH262717 8.101 2.695 11.608 -0.5800 -0.6421 0.2206 2048TIP3 H162718 8.047 2.734 11.677 -0.3475 0.8338 -0.4095 2048TIP3 H262719 8.058 2.719 11.526 1.2636 1.0627 -0.3293 2049TIP3 OH262720 5.761 3.350 11.030 0.3743 0.8040 0.3281 2049TIP3 H162721 5.776 3.288 11.102 1.6458 0.8902 0.1675 2049TIP3 H262722 5.668 3.343 11.011 0.6464 -1.9064 -0.4157 2050TIP3 OH262723 9.454 7.998 12.029 -0.1214 0.3448 0.7153 2050TIP3 H162724 9.388 7.968 11.966 0.5901 -1.8449 0.9617 2050TIP3 H262725 9.409 8.065 12.080 -0.6228 2.5595 -2.3196 2051TIP3 OH262726 10.811 10.106 3.850 0.2981 0.5504 -0.6225 2051TIP3 H162727 10.817 10.053 3.770 1.0414 -0.1558 -0.1049 2051TIP3 H262728 10.890 10.085 3.899 -1.1831 -0.7049 1.3454 2052TIP3 OH262729 3.027 5.512 13.122 -0.0841 -0.1322 0.0882 2052TIP3 H162730 3.007 5.445 13.057 -0.1897 -0.7998 0.7905 2052TIP3 H262731 2.948 5.565 13.129 0.1348 0.3245 -0.7575 2053TIP3 OH262732 4.427 11.183 10.454 0.5383 0.2511 -0.0831 2053TIP3 H162733 4.384 11.184 10.540 2.9368 -0.3628 1.2108 2053TIP3 H262734 4.416 11.272 10.421 1.0666 1.0274 1.6947 2054TIP3 OH262735 5.037 3.554 12.372 -0.2492 -0.7830 -0.0620 2054TIP3 H162736 5.105 3.595 12.425 -0.4058 -1.0743 0.3694 2054TIP3 H262737 5.084 3.497 12.312 -0.0522 -0.2277 -0.4385 2055TIP3 OH262738 2.578 10.634 3.035 0.3665 -0.4157 0.5296 2055TIP3 H162739 2.594 10.583 3.114 -1.6717 0.0072 1.2575 2055TIP3 H262740 2.535 10.714 3.065 -3.8121 -1.7402 -1.1571 2056TIP3 OH262741 11.325 7.637 1.721 -0.5763 0.0305 0.0602 2056TIP3 H162742 11.336 7.625 1.627 1.3693 0.4522 0.1832 2056TIP3 H262743 11.272 7.716 1.730 -0.3479 0.2788 -0.6976 2057TIP3 OH262744 0.460 6.552 0.637 -0.0900 -0.2543 0.2981 2057TIP3 H162745 0.388 6.614 0.645 -0.1735 0.2103 -2.7883 2057TIP3 H262746 0.418 6.468 0.623 -0.0434 -0.2609 0.1919 2058TIP3 OH262747 4.083 1.997 9.384 -0.4722 0.3662 0.7307 2058TIP3 H162748 4.066 1.904 9.366 0.2118 0.2486 0.6710 2058TIP3 H262749 4.023 2.019 9.455 0.0890 -0.4043 1.4716 2059TIP3 OH262750 4.164 2.701 2.470 0.5994 0.4548 0.2169 2059TIP3 H162751 4.232 2.766 2.454 0.4005 0.7261 0.4587 2059TIP3 H262752 4.211 2.623 2.497 0.7998 0.7255 0.6532 2060TIP3 OH262753 7.631 2.983 8.844 -0.3823 -0.0441 0.1550 2060TIP3 H162754 7.643 2.888 8.844 -1.2058 -0.1553 -0.3357 2060TIP3 H262755 7.611 3.005 8.753 0.5832 0.7125 0.1024 2061TIP3 OH262756 3.896 10.829 11.866 -0.0560 0.4444 -0.2331 2061TIP3 H162757 3.903 10.874 11.782 -0.5902 0.1211 -0.4605 2061TIP3 H262758 3.854 10.746 11.845 -1.5230 0.9594 0.5595 2062TIP3 OH262759 10.812 10.889 10.237 -0.1324 -0.0326 -0.0197 2062TIP3 H162760 10.745 10.951 10.263 -2.1293 -2.1536 0.2166 2062TIP3 H262761 10.804 10.881 10.142 -0.5312 -0.5921 0.0548 2063TIP3 OH262762 11.330 4.390 13.534 0.2428 0.3228 0.3453 2063TIP3 H162763 11.385 4.370 13.610 1.3842 0.4898 -0.4015 2063TIP3 H262764 11.243 4.358 13.558 0.8135 -0.6020 1.2925 2064TIP3 OH262765 10.457 5.628 0.352 0.0398 -0.6407 0.1578 2064TIP3 H162766 10.446 5.547 0.302 -0.3806 -1.1546 1.0699 2064TIP3 H262767 10.369 5.649 0.383 0.2196 -0.0573 0.2809 2065TIP3 OH262768 11.487 10.470 11.227 -0.0162 0.5693 0.4043 2065TIP3 H162769 11.523 10.383 11.213 -0.4949 0.5654 -1.0141 2065TIP3 H262770 11.429 10.484 11.152 0.1032 2.1341 0.5707 2066TIP3 OH262771 2.209 0.982 10.218 0.3591 -0.5550 0.2119 2066TIP3 H162772 2.296 1.000 10.254 0.6097 1.6798 -1.3142 2066TIP3 H262773 2.215 0.893 10.184 1.9678 -0.5315 0.3451 2067TIP3 OH262774 7.439 9.218 11.274 0.3042 0.2983 -0.3893 2067TIP3 H162775 7.531 9.245 11.278 0.1156 0.8206 1.7875 2067TIP3 H262776 7.399 9.279 11.212 1.4060 0.0932 -1.3323 2068TIP3 OH262777 2.330 1.096 9.317 0.3608 0.6132 -0.0497 2068TIP3 H162778 2.259 1.033 9.301 0.4011 0.6791 -0.5075 2068TIP3 H262779 2.381 1.095 9.236 -0.0932 1.8195 -0.3687 2069TIP3 OH262780 2.724 0.555 12.901 0.6319 -0.3983 0.0798 2069TIP3 H162781 2.780 0.632 12.892 0.0563 0.0870 0.5137 2069TIP3 H262782 2.665 0.577 12.973 0.5129 -1.2873 0.2677 2070TIP3 OH262783 8.067 3.694 0.366 -0.8088 -0.0886 -0.4074 2070TIP3 H162784 8.026 3.632 0.306 -1.5857 -0.0686 0.0932 2070TIP3 H262785 7.994 3.746 0.400 -0.7529 -1.5318 2.2417 2071TIP3 OH262786 10.327 4.148 0.310 -0.0767 0.0081 -0.3894 2071TIP3 H162787 10.389 4.221 0.302 -0.4705 0.2906 -0.9782 2071TIP3 H262788 10.379 4.075 0.343 0.4001 0.4583 -0.1280 2072TIP3 OH262789 9.380 1.005 0.846 -0.3050 0.3564 0.2062 2072TIP3 H162790 9.418 1.002 0.758 0.9189 -1.6338 0.7386 2072TIP3 H262791 9.453 0.986 0.905 -1.6843 -1.4858 1.4306 2073TIP3 OH262792 3.671 7.585 9.614 0.1321 0.4282 0.2086 2073TIP3 H162793 3.699 7.512 9.669 -0.6398 -0.0076 0.0290 2073TIP3 H262794 3.581 7.602 9.642 -0.5777 -0.3636 -1.5070 2074TIP3 OH262795 10.173 4.927 10.784 0.3846 0.0417 -0.8378 2074TIP3 H162796 10.157 5.004 10.838 -0.7390 2.3404 -4.1832 2074TIP3 H262797 10.265 4.905 10.799 0.3108 1.0022 1.3377 2075TIP3 OH262798 9.936 2.631 8.795 0.0678 -0.4101 -0.4900 2075TIP3 H162799 9.880 2.568 8.749 -0.2486 0.5875 -1.5326 2075TIP3 H262800 9.902 2.717 8.767 -0.5238 0.2780 2.0776 2076TIP3 OH262801 0.358 5.522 2.534 -0.2274 0.1831 -0.0136 2076TIP3 H162802 0.274 5.479 2.516 -1.2340 2.1592 -0.3655 2076TIP3 H262803 0.397 5.536 2.448 -0.3330 0.7454 0.0261 2077TIP3 OH262804 9.506 4.063 9.500 -0.0107 0.4688 0.0674 2077TIP3 H162805 9.543 4.128 9.560 0.8611 2.1583 -2.1849 2077TIP3 H262806 9.581 4.031 9.450 -0.8980 0.2065 -1.1405 2078TIP3 OH262807 6.628 4.065 12.096 -0.1606 0.2621 0.3057 2078TIP3 H162808 6.701 4.109 12.052 -1.5304 0.9522 -1.3531 2078TIP3 H262809 6.617 3.983 12.049 -0.2955 0.0371 0.7238 2079TIP3 OH262810 10.904 1.841 9.764 0.4051 -0.3201 0.1508 2079TIP3 H162811 10.912 1.746 9.778 -2.8719 -0.3907 2.3997 2079TIP3 H262812 10.951 1.880 9.838 -0.9549 -0.3004 1.0273 2080TIP3 OH262813 5.156 2.608 11.788 0.4948 -0.0234 -0.5329 2080TIP3 H162814 5.067 2.632 11.813 0.6673 0.0681 0.0039 2080TIP3 H262815 5.207 2.617 11.868 0.9458 -0.2951 -0.7842 2081TIP3 OH262816 1.679 5.432 9.573 -0.0499 -0.0098 -0.1839 2081TIP3 H162817 1.646 5.521 9.559 -0.6135 -0.3012 -0.7394 2081TIP3 H262818 1.654 5.411 9.663 0.0408 0.3679 -0.0664 2082TIP3 OH262819 0.145 0.441 10.305 0.0282 0.2668 -0.1143 2082TIP3 H162820 0.139 0.454 10.399 1.3763 0.0853 0.0134 2082TIP3 H262821 0.103 0.356 10.290 2.2296 -1.0626 0.7413 2083TIP3 OH262822 8.776 0.292 9.617 0.3164 0.1821 0.0526 2083TIP3 H162823 8.787 0.374 9.569 -0.6086 0.6481 0.6145 2083TIP3 H262824 8.698 0.306 9.671 -0.0174 -1.1730 -0.0586 2084TIP3 OH262825 9.383 4.855 3.649 -0.1489 0.5147 -0.6403 2084TIP3 H162826 9.347 4.790 3.590 1.4326 -1.4867 0.4751 2084TIP3 H262827 9.386 4.936 3.598 0.5610 -0.9726 -3.0693 2085TIP3 OH262828 7.903 8.603 9.227 0.0774 -0.2729 -0.6388 2085TIP3 H162829 7.926 8.611 9.135 0.1968 -2.1382 -0.8160 2085TIP3 H262830 7.847 8.525 9.231 -3.8133 2.2994 0.2468 2086TIP3 OH262831 7.448 6.886 10.842 -0.3596 0.0283 0.0328 2086TIP3 H162832 7.428 6.821 10.774 2.2104 -1.7614 0.8258 2086TIP3 H262833 7.386 6.867 10.912 -0.7932 -0.3914 -0.4535 2087TIP3 OH262834 4.683 5.844 12.438 0.4042 0.2248 0.4615 2087TIP3 H162835 4.704 5.755 12.410 1.2190 -0.0178 1.7431 2087TIP3 H262836 4.678 5.894 12.357 -1.6274 -1.2579 -0.4213 2088TIP3 OH262837 9.651 7.727 10.911 0.0658 0.4179 0.3015 2088TIP3 H162838 9.558 7.717 10.894 0.0417 1.1519 0.0004 2088TIP3 H262839 9.693 7.711 10.826 0.2466 -0.2987 0.5175 2089TIP3 OH262840 8.316 3.863 8.675 -0.0757 -0.1729 0.4172 2089TIP3 H162841 8.408 3.868 8.648 0.1280 -0.0118 1.1403 2089TIP3 H262842 8.276 3.807 8.609 0.8011 -1.2855 0.7966 2090TIP3 OH262843 10.248 8.036 4.171 -0.0477 0.0823 -0.2788 2090TIP3 H162844 10.335 8.074 4.159 -0.0971 0.8216 1.3210 2090TIP3 H262845 10.263 7.959 4.225 -0.4608 0.8629 1.0018 2091TIP3 OH262846 11.081 9.772 10.697 -0.0824 0.0033 0.2904 2091TIP3 H162847 11.109 9.721 10.620 -2.0502 -2.0001 0.8131 2091TIP3 H262848 10.988 9.755 10.704 -0.1215 0.9044 2.6064 2092TIP3 OH262849 2.817 11.372 11.176 0.7412 0.4097 0.5650 2092TIP3 H162850 2.722 11.365 11.178 0.7535 0.3065 1.8494 2092TIP3 H262851 2.848 11.296 11.227 1.5427 0.0317 -0.4428 2093TIP3 OH262852 7.695 4.295 0.684 -0.5148 0.7264 -0.0958 2093TIP3 H162853 7.702 4.357 0.756 -3.8419 -0.2406 1.2589 2093TIP3 H262854 7.664 4.214 0.724 -2.3831 0.0892 -2.5374 2094TIP3 OH262855 8.623 0.616 9.412 -0.2694 -0.3129 0.8245 2094TIP3 H162856 8.599 0.663 9.333 -2.9433 0.8057 2.2007 2094TIP3 H262857 8.582 0.530 9.403 -0.0064 -0.4308 0.7256 2095TIP3 OH262858 10.202 5.375 8.346 0.8321 1.0884 -0.2032 2095TIP3 H162859 10.238 5.331 8.269 1.0322 0.8585 0.0227 2095TIP3 H262860 10.270 5.436 8.373 1.3927 0.0862 0.7033 2096TIP3 OH262861 8.672 8.808 2.878 -0.4254 -0.4077 -0.4464 2096TIP3 H162862 8.694 8.778 2.790 1.8267 -3.3657 0.9565 2096TIP3 H262863 8.744 8.867 2.902 -2.3343 2.5177 -1.3725 2097TIP3 OH262864 6.025 9.948 0.676 0.7046 0.6128 0.6755 2097TIP3 H162865 6.080 9.922 0.602 -0.1807 1.2145 -0.2244 2097TIP3 H262866 5.937 9.921 0.650 -0.1190 3.4688 0.1358 2098TIP3 OH262867 0.145 5.174 9.418 -0.2335 0.5477 0.6896 2098TIP3 H162868 0.049 5.180 9.420 -0.8941 -4.6378 3.1083 2098TIP3 H262869 0.171 5.186 9.510 0.7504 -2.0421 0.8446 2099TIP3 OH262870 2.991 5.541 9.175 0.3595 -0.1255 -0.0994 2099TIP3 H162871 2.954 5.535 9.087 -0.2763 1.5354 0.0284 2099TIP3 H262872 2.916 5.527 9.233 1.1418 -3.6922 0.3068 2100TIP3 OH262873 3.983 7.608 9.294 0.1086 0.0562 0.0441 2100TIP3 H162874 3.917 7.539 9.299 1.1973 -1.2077 -1.6806 2100TIP3 H262875 3.995 7.622 9.200 0.6751 1.8692 0.3535 2101TIP3 OH262876 7.786 8.859 10.710 -0.2201 0.6120 -0.4572 2101TIP3 H162877 7.722 8.812 10.764 -0.3876 1.7170 0.3364 2101TIP3 H262878 7.732 8.910 10.649 -0.0541 0.6223 -0.5963 2102TIP3 OH262879 9.643 2.990 10.763 0.2787 -0.2080 0.0751 2102TIP3 H162880 9.564 2.936 10.765 0.5901 -0.6973 -0.4658 2102TIP3 H262881 9.650 3.025 10.852 0.4782 -1.6615 0.6567 2103TIP3 OH262882 2.177 1.478 12.909 -0.2955 -0.0063 0.3173 2103TIP3 H162883 2.217 1.533 12.842 0.8434 -1.7148 -0.4784 2103TIP3 H262884 2.098 1.526 12.935 2.0706 3.4804 1.8722 2104TIP3 OH262885 8.162 6.698 12.983 0.1201 -0.3439 -0.0182 2104TIP3 H162886 8.175 6.751 12.904 1.3404 -0.2406 0.2252 2104TIP3 H262887 8.086 6.644 12.964 -0.1648 0.3453 -0.9002 2105TIP3 OH262888 1.052 8.447 10.118 0.8841 0.2235 0.2072 2105TIP3 H162889 1.035 8.396 10.197 -0.9354 0.1302 -0.2180 2105TIP3 H262890 0.978 8.507 10.111 -0.0604 -1.0665 -2.4244 2106TIP3 OH262891 10.507 4.154 1.814 0.3396 -0.5533 0.2200 2106TIP3 H162892 10.596 4.165 1.780 1.0138 0.3578 2.1585 2106TIP3 H262893 10.496 4.060 1.822 0.8092 -0.7122 -0.7900 2107TIP3 OH262894 7.048 1.010 0.619 -0.1987 -0.2371 -0.1079 2107TIP3 H162895 6.968 1.033 0.666 0.0313 1.2349 -0.4057 2107TIP3 H262896 7.097 1.092 0.613 0.6556 -0.8090 -1.2236 2108TIP3 OH262897 8.342 5.089 13.581 0.1934 0.1555 0.3175 2108TIP3 H162898 8.418 5.032 13.596 -1.1079 -1.9826 -0.8006 2108TIP3 H262899 8.367 5.142 13.505 0.4480 -0.8077 -0.2851 2109TIP3 OH262900 7.010 7.446 2.346 -0.2561 -0.2111 0.1134 2109TIP3 H162901 6.957 7.519 2.314 1.0632 0.4925 -0.5301 2109TIP3 H262902 6.947 7.388 2.389 -1.3422 1.2771 0.6061 2110TIP3 OH262903 7.538 4.163 11.716 -0.2540 0.2041 0.3324 2110TIP3 H162904 7.518 4.071 11.734 -0.2470 -0.5489 -2.8876 2110TIP3 H262905 7.462 4.211 11.749 -2.0698 -1.4115 -1.2248 2111TIP3 OH262906 1.216 1.731 9.659 -0.0158 -0.3663 -0.0456 2111TIP3 H162907 1.233 1.809 9.607 -2.5380 -1.8467 -3.4862 2111TIP3 H262908 1.286 1.670 9.634 0.4334 -0.1312 0.6057 2112TIP3 OH262909 2.340 9.652 10.845 -0.0830 -0.3872 -0.5633 2112TIP3 H162910 2.269 9.644 10.782 0.0550 -3.0050 -0.5107 2112TIP3 H262911 2.405 9.588 10.816 0.5829 -0.6889 1.4226 2113TIP3 OH262912 10.525 3.454 10.668 -0.6155 0.0615 0.0151 2113TIP3 H162913 10.529 3.432 10.575 0.1938 0.4693 -0.0591 2113TIP3 H262914 10.560 3.543 10.673 -0.8127 0.1098 0.6900 2114TIP3 OH262915 10.562 7.240 10.322 0.2337 -0.7167 0.6161 2114TIP3 H162916 10.528 7.329 10.311 0.0799 -0.6981 1.2209 2114TIP3 H262917 10.525 7.192 10.247 0.5039 -0.2246 0.1590 2115TIP3 OH262918 5.638 2.862 13.140 -0.0115 -0.1784 0.1410 2115TIP3 H162919 5.686 2.802 13.197 0.5041 -1.4347 -1.5279 2115TIP3 H262920 5.697 2.875 13.066 -0.9580 0.8225 -0.4468 2116TIP3 OH262921 10.421 3.089 0.761 0.0784 0.4352 -0.6717 2116TIP3 H162922 10.345 3.031 0.768 0.1891 0.3418 -0.2227 2116TIP3 H262923 10.399 3.148 0.689 -0.6244 0.7137 -0.2424 2117TIP3 OH262924 6.484 3.431 9.218 0.1277 0.2339 0.5051 2117TIP3 H162925 6.410 3.372 9.202 0.9531 -0.9337 0.9302 2117TIP3 H262926 6.466 3.468 9.305 -0.0655 0.1316 0.5103 2118TIP3 OH262927 5.253 8.341 4.411 -0.6433 -0.1584 -0.2821 2118TIP3 H162928 5.211 8.403 4.352 0.3037 -0.8874 -1.7878 2118TIP3 H262929 5.202 8.261 4.401 -0.9561 -0.0681 0.5182 2119TIP3 OH262930 11.212 10.731 9.933 -0.2241 -0.4119 -0.1924 2119TIP3 H162931 11.143 10.666 9.949 -0.8970 -0.5059 -2.9595 2119TIP3 H262932 11.166 10.812 9.912 0.5948 0.5148 1.4058 2120TIP3 OH262933 9.711 0.517 13.007 0.0860 -0.0836 -0.2510 2120TIP3 H162934 9.637 0.512 13.068 -0.8538 0.3081 -1.3094 2120TIP3 H262935 9.789 0.507 13.061 -0.7700 -1.3416 0.7948 2121TIP3 OH262936 1.265 1.648 8.905 -0.3530 -0.0353 0.2822 2121TIP3 H162937 1.249 1.678 8.816 1.2436 -1.9906 -0.7568 2121TIP3 H262938 1.198 1.581 8.920 -0.8620 0.5626 0.7216 2122TIP3 OH262939 1.126 10.078 1.721 0.3292 -0.2913 0.0365 2122TIP3 H162940 1.147 10.009 1.784 1.3576 0.9017 1.0507 2122TIP3 H262941 1.030 10.075 1.713 0.3690 -1.9460 -0.1159 2123TIP3 OH262942 11.196 5.139 10.485 -0.1106 0.2354 0.0847 2123TIP3 H162943 11.228 5.166 10.399 -0.1928 1.5626 0.4483 2123TIP3 H262944 11.106 5.169 10.488 -0.7040 -1.4358 -0.0400 2124TIP3 OH262945 6.373 7.322 12.519 0.6088 -0.1006 -0.1644 2124TIP3 H162946 6.413 7.255 12.463 0.5738 -0.0828 -0.2099 2124TIP3 H262947 6.445 7.351 12.576 0.4001 -0.8702 0.5177 2125TIP3 OH262948 7.949 7.116 12.304 -0.0642 0.1790 -0.0788 2125TIP3 H162949 8.040 7.141 12.291 -0.0400 0.1530 0.0416 2125TIP3 H262950 7.902 7.198 12.316 0.2523 0.1142 1.8967 2126TIP3 OH262951 11.119 4.804 11.665 0.3870 -0.4927 -0.1671 2126TIP3 H162952 11.141 4.861 11.739 -1.4010 -0.7686 0.6284 2126TIP3 H262953 11.152 4.718 11.691 1.4289 -0.2179 -0.5420 2127TIP3 OH262954 6.032 4.086 13.233 -0.5767 -0.0582 0.2471 2127TIP3 H162955 5.951 4.037 13.221 0.6494 -1.9784 -0.4943 2127TIP3 H262956 6.093 4.050 13.170 0.3174 2.7367 -0.6524 2128TIP3 OH262957 4.274 7.922 9.380 0.2173 -0.2032 0.1528 2128TIP3 H162958 4.186 7.951 9.355 0.1058 -1.0996 -0.5505 2128TIP3 H262959 4.305 7.990 9.440 0.2343 1.7533 -1.9171 2129TIP3 OH262960 11.054 3.876 1.488 -0.2449 -0.7785 0.1518 2129TIP3 H162961 10.960 3.885 1.474 -0.4953 -2.8848 0.1811 2129TIP3 H262962 11.084 3.819 1.417 0.5529 -2.1010 1.4859 2130TIP3 OH262963 10.897 11.049 8.836 -0.1326 -0.2873 0.3177 2130TIP3 H162964 10.894 11.045 8.931 -0.9299 -0.1986 0.2972 2130TIP3 H262965 10.932 11.136 8.817 -0.6735 -0.0225 0.5233 2131TIP3 OH262966 5.424 3.163 10.188 -0.5702 -0.3495 0.5500 2131TIP3 H162967 5.512 3.151 10.222 -0.2693 -1.8584 -0.6706 2131TIP3 H262968 5.434 3.228 10.118 0.3647 -3.2438 -2.2152 2132TIP3 OH262969 2.769 9.318 1.083 -0.2334 0.0575 0.5557 2132TIP3 H162970 2.821 9.280 1.011 -2.5490 0.7870 -1.6653 2132TIP3 H262971 2.832 9.331 1.154 2.0762 -1.2941 -1.0999 2133TIP3 OH262972 1.694 9.283 9.676 0.5065 0.4512 -0.0991 2133TIP3 H162973 1.733 9.346 9.615 0.4156 0.9491 0.3524 2133TIP3 H262974 1.749 9.287 9.754 0.5208 -0.0587 -0.0775 2134TIP3 OH262975 2.617 2.892 10.942 -0.7621 -0.5865 -0.3960 2134TIP3 H162976 2.548 2.919 10.882 -2.1108 -1.2819 0.7906 2134TIP3 H262977 2.571 2.868 11.023 0.9367 -0.2395 0.7261 2135TIP3 OH262978 3.161 9.769 10.463 0.3087 -0.4520 -0.0982 2135TIP3 H162979 3.069 9.750 10.449 0.3658 0.2079 -1.5452 2135TIP3 H262980 3.202 9.683 10.476 -0.3805 -0.8169 -0.3195 2136TIP3 OH262981 2.446 5.954 12.040 -0.0157 0.1104 0.5075 2136TIP3 H162982 2.359 5.951 12.081 -0.3710 2.0454 0.0013 2136TIP3 H262983 2.450 6.041 12.000 2.0616 -0.0465 0.2896 2137TIP3 OH262984 4.197 7.221 1.776 -0.3401 -0.0635 -0.7949 2137TIP3 H162985 4.112 7.200 1.815 -0.5347 2.0871 0.0511 2137TIP3 H262986 4.261 7.192 1.840 -0.6596 3.6829 1.5074 2138TIP3 OH262987 7.220 2.647 10.263 -0.1597 -0.2102 0.7293 2138TIP3 H162988 7.258 2.642 10.176 -0.0930 -0.5364 0.7757 2138TIP3 H262989 7.232 2.559 10.300 -0.5064 -0.1750 0.9326 2139TIP3 OH262990 4.892 10.405 10.430 -0.3329 -0.6900 -0.1508 2139TIP3 H162991 4.829 10.475 10.445 1.0782 0.5959 0.0380 2139TIP3 H262992 4.949 10.439 10.361 1.2516 -0.9951 0.9370 2140TIP3 OH262993 2.968 4.828 12.016 0.1242 0.5256 -0.1594 2140TIP3 H162994 2.956 4.912 12.061 2.3320 1.1116 -0.5558 2140TIP3 H262995 2.962 4.762 12.085 2.6362 1.3527 0.9649 2141TIP3 OH262996 7.755 10.981 13.016 -0.5129 0.4873 -0.5421 2141TIP3 H162997 7.831 10.987 12.958 -0.7769 -0.4996 -1.0190 2141TIP3 H262998 7.788 11.002 13.103 0.0106 1.4360 -0.9602 2142TIP3 OH262999 11.379 3.992 10.916 -0.4317 -0.0137 -0.4034 2142TIP3 H163000 11.360 4.082 10.941 0.4474 -0.0067 0.3170 2142TIP3 H263001 11.321 3.939 10.970 0.3186 0.0655 0.5003 2143TIP3 OH263002 0.133 0.070 11.240 0.1745 0.4082 -0.2243 2143TIP3 H163003 0.200 0.056 11.307 2.1874 0.3652 -2.1354 2143TIP3 H263004 0.057 0.020 11.271 1.1627 0.0189 1.7641 2144TIP3 OH263005 0.211 1.010 11.285 -0.3850 0.0695 0.3034 2144TIP3 H163006 0.291 0.991 11.335 -1.2748 0.8144 2.1288 2144TIP3 H263007 0.241 1.022 11.195 1.4189 -0.5984 0.7655 2145TIP3 OH263008 11.455 6.760 8.912 1.0500 -0.2812 0.2287 2145TIP3 H163009 11.467 6.668 8.888 0.4352 -0.3002 -0.0273 2145TIP3 H263010 11.364 6.766 8.943 1.6143 -0.1192 1.9575 2146TIP3 OH263011 3.557 3.293 0.944 -0.8071 0.3609 -0.0047 2146TIP3 H163012 3.503 3.342 0.882 -0.4616 0.0269 -0.5896 2146TIP3 H263013 3.588 3.217 0.893 -0.5877 0.0338 0.6065 2147TIP3 OH263014 2.484 2.665 8.898 -0.2979 0.5902 -0.3885 2147TIP3 H163015 2.408 2.712 8.863 -1.0428 -0.6934 -0.5414 2147TIP3 H263016 2.520 2.618 8.823 0.6512 1.1581 -0.3101 2148TIP3 OH263017 -0.008 9.641 11.904 -0.1347 0.6068 0.2222 2148TIP3 H163018 0.000 9.713 11.842 1.0738 -0.1759 -0.5742 2148TIP3 H263019 0.054 9.663 11.975 -0.5152 0.8430 0.4818 2149TIP3 OH263020 6.641 0.015 13.171 0.1336 0.3367 -0.2182 2149TIP3 H163021 6.682 -0.002 13.085 -0.7000 0.5109 -0.6609 2149TIP3 H263022 6.713 0.044 13.226 0.7771 -0.2725 -0.7162 2150TIP3 OH263023 10.448 9.050 10.610 -0.3593 0.2206 0.0823 2150TIP3 H163024 10.472 9.132 10.566 -1.0921 0.9600 1.0389 2150TIP3 H263025 10.532 9.011 10.634 -0.0211 1.4188 0.9305 2151TIP3 OH263026 6.307 3.569 10.670 0.5524 0.2502 -0.1663 2151TIP3 H163027 6.394 3.556 10.708 0.6093 -0.2336 -0.4417 2151TIP3 H263028 6.262 3.486 10.686 0.3306 0.3034 -0.5111 2152TIP3 OH263029 0.556 2.354 11.389 0.2227 0.0679 -0.2058 2152TIP3 H163030 0.531 2.441 11.421 -0.3682 -0.7259 1.5992 2152TIP3 H263031 0.605 2.372 11.308 1.5791 2.1835 0.9868 2153TIP3 OH263032 5.002 8.453 10.276 -0.1287 0.3318 -0.5470 2153TIP3 H163033 4.933 8.392 10.302 0.1987 0.5069 0.8168 2153TIP3 H263034 4.992 8.527 10.336 0.7364 0.7152 -0.8606 2154TIP3 OH263035 4.601 1.289 9.833 -0.2467 0.2241 -0.2545 2154TIP3 H163036 4.528 1.340 9.798 0.7233 1.6917 -0.2252 2154TIP3 H263037 4.662 1.281 9.759 0.2359 0.3212 0.1315 2155TIP3 OH263038 4.884 10.127 0.769 -0.2324 -0.2111 -0.8709 2155TIP3 H163039 4.904 10.212 0.730 2.3421 -0.5027 -0.3755 2155TIP3 H263040 4.832 10.082 0.702 0.0187 1.0438 -1.9564 2156TIP3 OH263041 0.095 1.406 11.490 -0.3844 -0.1478 0.1413 2156TIP3 H163042 0.141 1.490 11.488 -2.0470 0.8023 -0.7915 2156TIP3 H263043 0.115 1.370 11.577 0.2258 1.3074 0.6378 2157TIP3 OH263044 8.552 6.042 10.466 0.0869 0.7557 0.5296 2157TIP3 H163045 8.550 6.029 10.371 -0.0348 -2.2726 0.8455 2157TIP3 H263046 8.590 6.129 10.478 0.7690 0.9287 -2.2574 2158TIP3 OH263047 2.921 5.879 12.676 0.1797 -0.2690 -0.1107 2158TIP3 H163048 2.842 5.828 12.693 -0.2955 0.1432 -1.0091 2158TIP3 H263049 2.986 5.813 12.649 1.0206 -0.9725 3.1615 2159TIP3 OH263050 2.035 5.596 10.088 -0.0072 0.3667 0.0670 2159TIP3 H163051 2.034 5.622 9.996 0.2363 1.0089 0.2436 2159TIP3 H263052 1.953 5.547 10.099 -0.7377 1.4804 -0.1579 2160TIP3 OH263053 5.264 0.572 9.386 -0.0259 0.6024 0.5263 2160TIP3 H163054 5.245 0.612 9.301 -0.0092 -1.0706 -0.2913 2160TIP3 H263055 5.322 0.636 9.429 -1.0397 2.0545 -0.1733 2161TIP3 OH263056 2.459 0.712 10.666 -0.8773 -0.1185 -0.5668 2161TIP3 H163057 2.521 0.732 10.737 -1.3762 -0.3011 -0.0727 2161TIP3 H263058 2.487 0.626 10.635 -1.0912 -0.3659 -0.0993 2162TIP3 OH263059 6.597 2.561 11.495 0.1705 -0.1317 0.1801 2162TIP3 H163060 6.515 2.599 11.529 0.3353 0.8797 -0.5050 2162TIP3 H263061 6.591 2.468 11.516 -1.9522 -0.4159 -1.3458 2163TIP3 OH263062 5.123 8.702 12.564 -0.0751 -0.7918 0.2263 2163TIP3 H163063 5.136 8.685 12.658 0.4011 -0.2835 0.2575 2163TIP3 H263064 5.042 8.753 12.560 0.1608 -0.3927 0.4114 2164TIP3 OH263065 8.317 6.119 12.424 -0.0901 -0.2103 0.2518 2164TIP3 H163066 8.373 6.083 12.356 -0.1708 -1.4116 0.7904 2164TIP3 H263067 8.267 6.188 12.381 2.2435 1.3657 -0.0847 2165TIP3 OH263068 0.819 1.696 9.818 0.4265 -0.0197 -0.0518 2165TIP3 H163069 0.757 1.765 9.792 0.6323 0.1195 -0.1795 2165TIP3 H263070 0.900 1.744 9.835 1.4235 -0.4872 -2.8728 2166TIP3 OH263071 5.069 3.531 10.802 0.1420 -0.0129 -0.0448 2166TIP3 H163072 5.088 3.490 10.887 -2.4673 0.8752 1.0836 2166TIP3 H263073 5.064 3.625 10.822 -1.2829 0.1413 -0.9643 2167TIP3 OH263074 1.268 11.350 13.460 0.1067 -0.1013 -0.1851 2167TIP3 H163075 1.293 11.334 13.551 -2.0505 2.0903 0.9074 2167TIP3 H263076 1.326 11.421 13.431 -1.4933 1.7017 0.7773 2168TIP3 OH263077 1.395 8.499 0.198 0.3486 0.1736 -0.0565 2168TIP3 H163078 1.484 8.492 0.166 0.6787 -0.8872 1.0171 2168TIP3 H263079 1.351 8.420 0.165 -0.5590 1.2557 -1.5786 2169TIP3 OH263080 9.078 1.525 3.516 0.3195 0.0434 -0.1882 2169TIP3 H163081 9.146 1.458 3.526 -0.9512 -1.2843 -0.0984 2169TIP3 H263082 9.091 1.583 3.591 -0.1163 -1.5780 1.2167 2170TIP3 OH263083 6.428 6.305 10.029 0.0817 -0.1349 -0.2637 2170TIP3 H163084 6.433 6.270 10.118 -1.9074 -0.3909 -0.2098 2170TIP3 H263085 6.497 6.371 10.025 -0.9481 1.2219 2.1059 2171TIP3 OH263086 4.877 0.185 10.627 -0.3162 0.1150 -0.3851 2171TIP3 H163087 4.788 0.208 10.652 0.0554 1.8227 -0.5047 2171TIP3 H263088 4.879 0.195 10.531 0.2814 1.1978 -0.2710 2172TIP3 OH263089 3.953 4.004 1.799 -0.2409 0.9728 0.5020 2172TIP3 H163090 4.041 4.009 1.836 -0.0215 0.8586 0.0032 2172TIP3 H263091 3.943 3.913 1.772 0.0651 1.3176 -0.8344 2173TIP3 OH263092 2.994 3.197 9.349 -0.1919 0.0592 0.0013 2173TIP3 H163093 3.064 3.178 9.286 0.3773 3.6678 -0.6720 2173TIP3 H263094 2.916 3.211 9.295 -0.9195 -1.4745 0.5715 2174TIP3 OH263095 9.642 3.077 9.673 0.1256 -0.5530 -0.4535 2174TIP3 H163096 9.586 3.117 9.740 -1.3674 -0.1872 -1.8548 2174TIP3 H263097 9.696 3.150 9.642 -1.4264 0.0742 -1.8329 2175TIP3 OH263098 7.974 11.036 11.168 0.2568 -0.6864 -0.2910 2175TIP3 H163099 7.906 10.995 11.222 -0.1763 -0.4639 -0.6536 2175TIP3 H263100 8.056 10.998 11.200 0.0600 -0.2104 0.8339 2176TIP3 OH263101 3.300 1.291 11.053 0.3535 0.3315 -0.2882 2176TIP3 H163102 3.296 1.223 11.121 -0.2071 -0.2121 -0.8514 2176TIP3 H263103 3.263 1.368 11.095 1.1213 0.3358 0.4063 2177TIP3 OH263104 4.400 10.978 10.089 0.0078 -0.4558 0.2901 2177TIP3 H163105 4.332 10.949 10.150 -0.4306 1.3183 0.7170 2177TIP3 H263106 4.413 11.070 10.111 3.5974 -1.0152 1.2216 2178TIP3 OH263107 5.414 4.855 12.046 0.0671 0.4193 0.0953 2178TIP3 H163108 5.363 4.780 12.077 -0.6843 1.3132 1.1094 2178TIP3 H263109 5.368 4.931 12.082 1.9762 1.2803 0.8372 2179TIP3 OH263110 1.916 3.831 12.431 -0.2161 0.5928 -0.0131 2179TIP3 H163111 1.970 3.787 12.365 -0.7026 0.0210 -0.0447 2179TIP3 H263112 1.826 3.810 12.406 -0.4114 0.4662 0.7523 2180TIP3 OH263113 4.469 1.044 9.772 -0.4048 0.0222 0.3095 2180TIP3 H163114 4.508 1.115 9.824 1.1255 -0.3956 -0.2226 2180TIP3 H263115 4.538 1.018 9.712 -1.9472 0.0987 -1.5844 2181TIP3 OH263116 4.510 10.437 12.359 -0.5080 -0.2422 0.3914 2181TIP3 H163117 4.584 10.494 12.337 -0.9192 -0.4121 -1.6758 2181TIP3 H263118 4.457 10.489 12.420 -0.6686 1.4893 -1.1303 2182TIP3 OH263119 3.290 2.616 8.596 0.0890 0.0255 -1.2369 2182TIP3 H163120 3.339 2.695 8.622 -0.6280 0.0984 -0.0445 2182TIP3 H263121 3.347 2.573 8.532 1.3906 0.4822 -0.4284 2183TIP3 OH263122 5.141 2.600 12.100 0.0390 0.0563 -0.1740 2183TIP3 H163123 5.233 2.625 12.096 -0.3963 1.9440 0.5119 2183TIP3 H263124 5.128 2.570 12.189 -0.4090 1.6771 0.3409 2184TIP3 OH263125 9.855 2.433 0.014 -0.3431 0.2008 0.1000 2184TIP3 H163126 9.762 2.433 -0.008 -0.1702 0.4759 -0.6795 2184TIP3 H263127 9.862 2.491 0.090 -0.6922 0.9191 -0.4050 2185TIP3 OH263128 6.319 2.467 8.617 0.0326 -0.3462 0.0794 2185TIP3 H163129 6.405 2.485 8.654 -0.0135 0.8898 -0.3818 2185TIP3 H263130 6.334 2.404 8.547 0.7723 0.9866 -0.9876 2186TIP3 OH263131 7.960 3.323 10.580 -0.1075 -0.4607 0.0977 2186TIP3 H163132 7.945 3.275 10.499 -0.5518 -0.4095 0.1491 2186TIP3 H263133 8.033 3.382 10.559 -0.6776 0.0522 -0.4797 2187TIP3 OH263134 0.428 3.262 13.123 0.2702 0.1315 0.0374 2187TIP3 H163135 0.507 3.290 13.076 0.3916 1.1670 0.8273 2187TIP3 H263136 0.445 3.171 13.147 -0.5457 -1.1261 -3.4855 2188TIP3 OH263137 1.506 5.281 10.889 0.1492 -0.1110 -0.1681 2188TIP3 H163138 1.568 5.295 10.960 0.7293 -1.2000 -0.4360 2188TIP3 H263139 1.454 5.362 10.885 0.4047 0.1313 1.1850 2189TIP3 OH263140 11.461 7.833 10.226 0.0653 0.5107 -0.0869 2189TIP3 H163141 11.509 7.910 10.256 1.2762 -0.6512 1.0400 2189TIP3 H263142 11.487 7.763 10.286 -2.5888 -0.3252 0.2274 2190TIP3 OH263143 5.321 2.490 10.423 0.6071 -1.1433 -0.1555 2190TIP3 H163144 5.368 2.484 10.506 0.1458 0.2132 0.2291 2190TIP3 H263145 5.273 2.408 10.416 -0.6216 -0.6442 1.7326 2191TIP3 OH263146 4.139 5.215 13.137 -1.4181 0.1487 0.1884 2191TIP3 H163147 4.102 5.162 13.066 3.7913 -2.0270 -1.3791 2191TIP3 H263148 4.131 5.161 13.215 -1.5364 -0.2467 -0.0982 2192TIP3 OH263149 6.026 2.743 13.504 -0.0340 0.1457 -0.0103 2192TIP3 H163150 6.116 2.710 13.495 -0.2784 -0.4290 -0.4355 2192TIP3 H263151 6.015 2.804 13.432 -0.0330 0.0954 -0.0535 2193TIP3 OH263152 5.630 2.586 13.262 0.5728 0.0009 0.2778 2193TIP3 H163153 5.678 2.594 13.345 3.4516 0.3623 -1.2848 2193TIP3 H263154 5.653 2.499 13.229 1.3129 0.7032 -1.1536 2194TIP3 OH263155 9.787 7.974 2.761 0.5365 0.3626 0.2129 2194TIP3 H163156 9.742 8.036 2.704 0.7537 -0.4393 -0.8696 2194TIP3 H263157 9.807 7.900 2.704 -1.1146 -1.4165 1.7759 2195TIP3 OH263158 0.115 4.853 13.592 -0.0798 0.0897 0.4249 2195TIP3 H163159 0.145 4.783 13.535 -0.0022 -0.1429 0.7454 2195TIP3 H263160 0.055 4.904 13.538 -1.0824 -0.9308 0.5485 2196TIP3 OH263161 0.747 1.542 0.024 0.6127 0.2079 -0.9820 2196TIP3 H163162 0.771 1.494 -0.055 1.4685 -3.0121 1.0700 2196TIP3 H263163 0.824 1.596 0.044 1.3477 -0.7844 -1.0759 2197TIP3 OH263164 0.075 0.915 2.527 -0.1493 -0.0196 0.2534 2197TIP3 H163165 0.129 0.959 2.461 -0.1548 -1.4516 -0.7436 2197TIP3 H263166 0.118 0.831 2.541 -1.5544 -0.7800 0.1807 2198TIP3 OH263167 1.123 5.932 8.585 0.8670 -0.1073 0.3587 2198TIP3 H163168 1.183 5.884 8.528 1.4402 -1.3277 1.9405 2198TIP3 H263169 1.142 6.024 8.567 1.2981 -0.4521 -1.1207 2199TIP3 OH263170 3.146 0.397 8.930 -0.4167 0.2309 0.3794 2199TIP3 H163171 3.083 0.439 8.871 0.0056 -0.0323 -0.2655 2199TIP3 H263172 3.198 0.341 8.874 -0.9075 -1.1169 1.2063 2200TIP3 OH263173 2.812 10.968 9.410 0.3465 0.5454 0.7139 2200TIP3 H163174 2.838 11.050 9.452 -1.9807 2.1029 -0.6545 2200TIP3 H263175 2.778 10.994 9.325 -0.2350 -1.8995 0.1157 2201TIP3 OH263176 1.486 8.758 10.344 -0.3509 -0.2730 0.3021 2201TIP3 H163177 1.462 8.759 10.251 1.9478 -1.2530 -0.3777 2201TIP3 H263178 1.508 8.849 10.364 -0.4442 -0.1287 -0.2319 2202TIP3 OH263179 1.311 7.713 9.453 -0.5720 -0.2452 -0.3330 2202TIP3 H163180 1.398 7.674 9.450 -0.1031 0.7865 -0.6815 2202TIP3 H263181 1.312 7.779 9.383 -0.7433 1.5573 1.2906 2203TIP3 OH263182 4.695 0.846 10.918 0.4201 -0.0040 -0.2793 2203TIP3 H163183 4.656 0.796 10.989 1.6875 -1.6036 -0.6529 2203TIP3 H263184 4.688 0.937 10.947 -0.7876 -0.4607 1.0101 2204TIP3 OH263185 5.532 2.410 9.398 0.1614 0.1277 0.4155 2204TIP3 H163186 5.484 2.341 9.351 -1.2541 0.6941 0.9781 2204TIP3 H263187 5.573 2.364 9.470 0.7653 -0.4289 -0.2663 2205TIP3 OH263188 7.010 10.706 13.065 -0.3702 0.5905 -0.5544 2205TIP3 H163189 7.021 10.785 13.012 0.2953 1.5374 0.9402 2205TIP3 H263190 6.935 10.725 13.121 -1.2359 -0.5091 -1.2790 2206TIP3 OH263191 2.818 10.094 0.364 0.3213 -0.0212 -0.0144 2206TIP3 H163192 2.769 10.053 0.293 0.6187 -0.3157 -0.0517 2206TIP3 H263193 2.752 10.142 0.414 -0.1942 -1.2404 0.5356 2207TIP3 OH263194 1.074 5.915 9.339 -0.0925 0.5816 0.1778 2207TIP3 H163195 1.127 5.995 9.345 1.7816 -0.4379 -1.5675 2207TIP3 H263196 1.099 5.876 9.256 -2.4036 -0.8660 0.0882 2208TIP3 OH263197 6.067 1.330 12.807 0.2134 0.1428 0.0509 2208TIP3 H163198 5.991 1.278 12.834 -0.4460 1.3044 0.4674 2208TIP3 H263199 6.125 1.328 12.883 0.6489 -0.8003 -0.2916 2209TIP3 OH263200 1.979 10.221 10.980 0.1490 0.4555 -0.3047 2209TIP3 H163201 2.069 10.204 11.007 0.3724 0.7587 -0.8250 2209TIP3 H263202 1.951 10.294 11.034 0.3089 0.5282 -0.3175 2210TIP3 OH263203 3.148 5.953 13.292 0.0524 0.3672 -0.0934 2210TIP3 H163204 3.098 5.923 13.368 -0.3351 0.4694 -0.3043 2210TIP3 H263205 3.087 5.944 13.219 0.8046 -0.9171 -0.6112 2211TIP3 OH263206 5.372 7.324 9.738 -0.5866 -0.0714 -0.2621 2211TIP3 H163207 5.329 7.405 9.767 -0.3088 0.4819 -1.3571 2211TIP3 H263208 5.315 7.290 9.669 0.6156 0.5805 -1.6102 2212TIP3 OH263209 9.143 1.479 11.167 -0.0271 0.3092 -0.3529 2212TIP3 H163210 9.060 1.522 11.145 -0.9931 -0.3161 1.7391 2212TIP3 H263211 9.132 1.451 11.258 2.2123 -0.4914 -0.2555 2213TIP3 OH263212 11.504 2.758 10.324 0.0511 0.2351 0.3956 2213TIP3 H163213 11.578 2.798 10.370 2.2132 -1.0272 -1.7484 2213TIP3 H263214 11.479 2.822 10.258 0.6044 -0.1885 -0.2221 2214TIP3 OH263215 1.243 2.049 10.635 -0.2315 -0.1401 -0.0790 2214TIP3 H163216 1.154 2.085 10.635 -0.5367 -0.7727 1.6082 2214TIP3 H263217 1.234 1.964 10.678 0.9300 -1.0049 -1.4443 2215TIP3 OH263218 8.183 4.083 9.106 -0.5428 0.0069 0.4810 2215TIP3 H163219 8.272 4.051 9.093 -0.6498 -0.6402 1.3016 2215TIP3 H263220 8.188 4.136 9.186 -0.5145 1.5228 -0.4778 2216TIP3 OH263221 7.893 11.293 12.032 0.7534 0.1036 0.0278 2216TIP3 H163222 7.828 11.355 11.998 -0.3471 -1.2224 -0.3478 2216TIP3 H263223 7.973 11.345 12.038 -0.0535 1.4879 -0.5659 2217TIP3 OH263224 5.291 3.218 3.641 -0.3070 0.4633 -0.1512 2217TIP3 H163225 5.233 3.270 3.697 -0.0259 0.1418 0.4521 2217TIP3 H263226 5.377 3.258 3.652 -0.0271 -0.3034 0.5647 2218TIP3 OH263227 10.058 1.349 9.976 0.0070 0.0285 -0.8693 2218TIP3 H163228 10.110 1.408 10.030 -0.9328 -0.8031 1.0062 2218TIP3 H263229 10.118 1.279 9.951 0.4831 0.4880 -1.0355 2219TIP3 OH263230 5.364 1.939 1.112 0.2338 -0.2860 0.4509 2219TIP3 H163231 5.354 1.853 1.152 -0.6863 -0.3999 -0.0099 2219TIP3 H263232 5.368 1.923 1.018 1.5673 0.0584 0.4210 2220TIP3 OH263233 2.499 1.052 9.059 0.6394 -0.1354 0.1389 2220TIP3 H163234 2.509 1.040 8.964 -1.5729 0.5631 -0.2312 2220TIP3 H263235 2.503 1.147 9.072 3.9676 -0.3000 1.2202 2221TIP3 OH263236 0.504 10.359 9.230 -0.1601 -0.1903 0.2404 2221TIP3 H163237 0.566 10.286 9.234 -0.4870 -0.4237 1.5767 2221TIP3 H263238 0.449 10.339 9.155 -1.5977 -2.4987 1.7768 2222TIP3 OH263239 0.561 0.419 0.542 -0.5313 -0.0413 -0.6044 2222TIP3 H163240 0.470 0.444 0.555 -0.5262 -1.0258 2.0676 2222TIP3 H263241 0.570 0.336 0.590 2.0645 0.7223 0.4255 2223TIP3 OH263242 11.013 10.250 9.133 -0.5699 -0.2611 0.1794 2223TIP3 H163243 11.004 10.297 9.050 -0.5963 -0.1847 0.2261 2223TIP3 H263244 11.033 10.160 9.107 -0.2676 -0.1692 0.0932 2224TIP3 OH263245 0.159 2.525 11.964 -0.0422 0.0785 0.0332 2224TIP3 H163246 0.238 2.497 11.918 0.2735 -1.7748 1.6045 2224TIP3 H263247 0.099 2.549 11.893 1.1925 -0.4832 -1.2756 2225TIP3 OH263248 4.177 5.021 11.429 0.4349 -0.6260 -0.5054 2225TIP3 H163249 4.125 4.949 11.464 1.6688 -0.8219 1.0105 2225TIP3 H263250 4.112 5.088 11.404 -0.5995 -1.4293 -0.0267 2226TIP3 OH263251 3.832 0.720 8.595 0.0822 -0.4853 -0.1744 2226TIP3 H163252 3.828 0.808 8.555 -4.1646 -0.5054 -0.1675 2226TIP3 H263253 3.894 0.673 8.540 -0.7610 1.3259 -2.8992 2227TIP3 OH263254 4.569 11.065 0.079 0.2089 -0.2170 0.0889 2227TIP3 H163255 4.528 11.000 0.023 -0.4150 0.5739 -0.4008 2227TIP3 H263256 4.594 11.135 0.019 -0.7259 0.7747 0.8203 2228TIP3 OH263257 1.041 5.399 9.418 0.0784 0.3357 0.0689 2228TIP3 H163258 1.118 5.393 9.474 0.0527 -0.5186 0.0268 2228TIP3 H263259 0.967 5.389 9.478 0.0155 0.6000 0.0350 2229TIP3 OH263260 9.529 7.780 8.862 0.5899 0.4694 0.4997 2229TIP3 H163261 9.527 7.713 8.793 -1.2643 -0.1786 1.1295 2229TIP3 H263262 9.509 7.732 8.942 -1.2416 1.8158 0.9030 2230TIP3 OH263263 8.543 0.017 9.355 -0.5096 0.6900 -0.1707 2230TIP3 H163264 8.536 0.059 9.269 -0.1385 0.0227 -0.5346 2230TIP3 H263265 8.623 0.054 9.393 0.9708 -1.1531 -1.3405 2231TIP3 OH263266 4.477 0.699 10.152 0.3365 0.0258 -0.2083 2231TIP3 H163267 4.449 0.677 10.241 -0.0876 -0.9693 -0.5806 2231TIP3 H263268 4.544 0.767 10.165 0.6816 -0.4973 0.9048 2232TIP3 OH263269 4.661 11.068 1.146 0.8037 0.2712 -0.7249 2232TIP3 H163270 4.675 11.162 1.132 0.0567 0.5364 0.2221 2232TIP3 H263271 4.625 11.037 1.063 -1.4681 1.3790 -0.2288 2233TIP3 OH263272 7.339 3.433 10.625 0.0058 0.1842 0.0605 2233TIP3 H163273 7.390 3.513 10.610 0.9362 -0.6541 -1.4683 2233TIP3 H263274 7.383 3.366 10.573 -1.5444 -1.0349 0.2418 2234TIP3 OH263275 11.364 6.191 10.792 0.2645 0.5132 -0.0520 2234TIP3 H163276 11.448 6.171 10.833 -0.0127 -0.8389 -0.1194 2234TIP3 H263277 11.301 6.187 10.863 -0.0970 -1.0256 -0.4302 2235TIP3 OH263278 3.242 10.996 9.940 -0.0425 0.1645 -0.5028 2235TIP3 H163279 3.179 10.984 10.011 -1.0483 1.5462 -1.1167 2235TIP3 H263280 3.239 11.090 9.921 2.9134 0.4597 0.0785 2236TIP3 OH263281 11.562 1.202 0.319 -0.1157 0.4758 -0.0962 2236TIP3 H163282 11.625 1.142 0.279 0.4487 -0.2497 1.7544 2236TIP3 H263283 11.526 1.152 0.393 0.6625 2.4818 1.7599 2237TIP3 OH263284 2.224 10.457 2.912 0.3664 -0.4147 0.0689 2237TIP3 H163285 2.233 10.404 2.991 0.4899 -1.6790 -0.7636 2237TIP3 H263286 2.162 10.526 2.936 0.1432 -0.9755 1.1669 2238TIP3 OH263287 3.387 2.139 2.521 -0.3018 0.2918 -0.2380 2238TIP3 H163288 3.333 2.081 2.468 1.4634 0.5143 -2.4486 2238TIP3 H263289 3.469 2.090 2.534 0.3193 1.3283 -0.1175 2239TIP3 OH263290 3.244 10.471 9.058 -0.3042 -0.4961 0.4283 2239TIP3 H163291 3.302 10.398 9.075 -1.5140 -1.3103 1.2804 2239TIP3 H263292 3.180 10.438 8.995 0.1494 0.3841 -0.5203 2240TIP3 OH263293 8.227 11.402 12.251 -0.2515 0.1709 -0.8238 2240TIP3 H163294 8.322 11.395 12.260 0.1984 1.1518 -3.7238 2240TIP3 H263295 8.197 11.312 12.240 0.4130 -0.1002 -0.4699 2241TIP3 OH263296 4.192 1.533 10.040 -0.4453 0.0760 -1.3066 2241TIP3 H163297 4.154 1.563 9.957 1.4049 0.8471 -1.9556 2241TIP3 H263298 4.272 1.585 10.048 -0.1594 -0.6014 0.5569 2242TIP3 OH263299 8.488 2.114 10.095 -0.5359 -0.1351 -0.0644 2242TIP3 H163300 8.522 2.203 10.090 -1.1491 0.1051 -0.1225 2242TIP3 H263301 8.564 2.058 10.084 -0.4510 0.3735 -2.7056 2243TIP3 OH263302 7.248 9.844 0.203 -0.0930 -0.0334 0.1962 2243TIP3 H163303 7.191 9.778 0.163 -0.6103 0.8773 -0.5787 2243TIP3 H263304 7.206 9.927 0.185 0.1234 0.4784 1.8820 2244TIP3 OH263305 7.458 2.800 12.766 0.1995 -0.1463 -0.4854 2244TIP3 H163306 7.496 2.726 12.720 1.3566 -0.7791 1.3588 2244TIP3 H263307 7.459 2.774 12.859 -1.7376 1.1619 -0.0348 2245TIP3 OH263308 4.502 2.404 8.356 -0.6236 0.1124 0.1133 2245TIP3 H163309 4.449 2.483 8.365 -2.4121 -1.0361 0.0825 2245TIP3 H263310 4.569 2.428 8.292 -1.8677 1.2380 -0.8419 2246TIP3 OH263311 4.059 4.300 9.357 0.4639 0.2863 0.2816 2246TIP3 H163312 4.078 4.278 9.449 0.3184 0.5300 0.3713 2246TIP3 H263313 3.965 4.320 9.356 -0.1365 -2.2394 -0.4182 2247TIP3 OH263314 4.924 1.428 12.663 0.2625 -0.4618 -0.2258 2247TIP3 H163315 4.991 1.427 12.732 0.6521 -1.3364 -0.6027 2247TIP3 H263316 4.968 1.470 12.589 -0.2974 0.8813 0.1748 2248TIP3 OH263317 8.451 3.993 11.530 0.3189 0.0306 0.2237 2248TIP3 H163318 8.484 3.965 11.616 -1.9932 -1.0931 0.8236 2248TIP3 H263319 8.452 3.913 11.477 -1.4814 -0.0963 0.3206 2249TIP3 OH263320 8.984 5.819 13.298 0.3372 0.2312 -0.3782 2249TIP3 H163321 9.003 5.908 13.328 -1.3823 0.3729 0.4456 2249TIP3 H263322 9.036 5.763 13.355 1.0863 0.6818 -0.6044 2250TIP3 OH263323 5.072 3.866 13.001 -0.5731 -0.0707 -0.0210 2250TIP3 H163324 4.995 3.846 13.055 -0.6809 0.8751 0.2123 2250TIP3 H263325 5.035 3.906 12.921 -0.5073 -2.7722 -1.5002 2251TIP3 OH263326 1.773 0.453 1.379 0.2599 0.1315 0.0325 2251TIP3 H163327 1.766 0.419 1.290 1.2834 1.2264 -0.5003 2251TIP3 H263328 1.683 0.454 1.412 -0.0765 -0.7217 -0.8134 2252TIP3 OH263329 1.791 4.564 1.020 -0.0465 0.2484 -0.0160 2252TIP3 H163330 1.809 4.616 1.098 0.6022 -0.4368 0.3032 2252TIP3 H263331 1.851 4.599 0.954 0.2510 0.0473 0.1429 2253TIP3 OH263332 1.595 3.777 0.169 -0.2807 0.1366 -0.4421 2253TIP3 H163333 1.554 3.712 0.227 0.5700 -0.2723 -0.2943 2253TIP3 H263334 1.657 3.726 0.116 1.5386 1.0398 0.7416 2254TIP3 OH263335 4.729 6.361 9.972 -0.0676 0.2184 -0.5026 2254TIP3 H163336 4.768 6.433 9.924 1.0061 0.2509 0.3935 2254TIP3 H263337 4.766 6.282 9.933 2.6511 0.2790 1.6976 2255TIP3 OH263338 0.614 11.472 8.517 0.1556 -0.1276 -0.0342 2255TIP3 H163339 0.557 11.419 8.460 -0.5145 0.4859 0.0525 2255TIP3 H263340 0.635 11.413 8.589 -1.3072 -0.0204 0.5104 2256TIP3 OH263341 4.331 10.366 12.622 -0.1917 0.6955 0.0243 2256TIP3 H163342 4.336 10.454 12.585 0.2588 0.8129 0.3504 2256TIP3 H263343 4.354 10.378 12.715 -2.4279 0.5948 0.6527 2257TIP3 OH263344 7.017 0.423 3.323 -0.2836 -0.4131 -0.6843 2257TIP3 H163345 7.004 0.461 3.236 -1.9318 1.3463 0.2639 2257TIP3 H263346 6.929 0.408 3.356 0.2496 0.6751 1.4000 2258TIP3 OH263347 1.442 4.674 12.405 0.1564 0.4178 0.5775 2258TIP3 H163348 1.470 4.675 12.496 -1.5922 1.5095 1.1559 2258TIP3 H263349 1.472 4.758 12.370 -0.4751 0.6617 0.6004 2259TIP3 OH263350 3.009 3.282 10.122 -0.5856 0.0859 -0.2873 2259TIP3 H163351 2.965 3.366 10.132 -0.0818 0.3852 -0.5540 2259TIP3 H263352 3.024 3.252 10.212 -0.9564 0.1720 -0.1918 2260TIP3 OH263353 6.722 10.231 10.653 0.0119 0.8524 -1.0458 2260TIP3 H163354 6.757 10.280 10.727 0.0887 0.6413 -0.9405 2260TIP3 H263355 6.794 10.225 10.591 1.3555 -2.5189 0.5829 2261TIP3 OH263356 10.151 8.886 3.256 0.4217 0.0962 -0.3187 2261TIP3 H163357 10.115 8.907 3.342 -1.9410 -0.4950 -1.0981 2261TIP3 H263358 10.184 8.797 3.265 1.5831 0.5714 0.3522 2262TIP3 OH263359 11.275 4.584 13.358 -0.0806 0.1859 0.2252 2262TIP3 H163360 11.320 4.668 13.366 0.3626 0.0279 -0.4753 2262TIP3 H263361 11.307 4.532 13.432 0.7818 0.1354 -0.1658 2263TIP3 OH263362 10.328 1.395 9.799 -0.1779 -0.0601 -0.1601 2263TIP3 H163363 10.410 1.375 9.844 0.0091 -0.2708 -0.5843 2263TIP3 H263364 10.354 1.460 9.733 -0.2639 -0.4737 -0.6022 2264TIP3 OH263365 3.450 11.497 9.284 -0.4031 0.3674 -0.4722 2264TIP3 H163366 3.412 11.540 9.360 -1.1945 -1.2675 0.1144 2264TIP3 H263367 3.544 11.515 9.290 -0.4477 0.2371 0.9077 2265TIP3 OH263368 2.220 8.721 9.999 0.0462 -0.6526 -0.1429 2265TIP3 H163369 2.258 8.673 10.073 -1.3495 1.2206 1.9185 2265TIP3 H263370 2.164 8.657 9.956 -1.7337 -1.0202 2.5008 2266TIP3 OH263371 6.401 9.783 2.363 0.5166 0.2398 0.2935 2266TIP3 H163372 6.323 9.733 2.386 1.0285 0.3597 2.5325 2266TIP3 H263373 6.462 9.718 2.329 0.0702 -0.1568 0.2367 2267TIP3 OH263374 0.956 8.880 10.190 -0.0028 0.1504 -0.4986 2267TIP3 H163375 0.915 8.961 10.160 -0.8730 0.1168 0.5283 2267TIP3 H263376 1.037 8.909 10.234 -0.5164 0.5175 0.2267 2268TIP3 OH263377 6.304 5.960 9.336 -0.1106 0.1786 -0.0199 2268TIP3 H163378 6.341 5.929 9.254 1.4442 1.6563 0.0496 2268TIP3 H263379 6.292 6.054 9.323 0.2224 0.4506 1.4296 2269TIP3 OH263380 9.552 8.999 11.876 -0.2768 -0.2560 0.1905 2269TIP3 H163381 9.503 8.980 11.796 -2.8130 1.1126 1.2968 2269TIP3 H263382 9.536 8.924 11.932 0.0221 -0.4126 0.0684 2270TIP3 OH263383 9.493 5.135 11.355 0.0380 -0.3921 0.4028 2270TIP3 H163384 9.455 5.069 11.413 0.4116 -0.0220 1.0813 2270TIP3 H263385 9.588 5.127 11.369 0.1552 -0.4710 -0.3558 2271TIP3 OH263386 6.000 4.511 10.899 -0.8253 0.4519 -0.0843 2271TIP3 H163387 6.037 4.448 10.837 -2.4781 -1.2891 0.5827 2271TIP3 H263388 5.948 4.570 10.845 -0.6894 0.1520 -0.5488 2272TIP3 OH263389 3.553 4.438 3.773 0.4756 0.1677 0.4163 2272TIP3 H163390 3.541 4.369 3.838 2.0129 -0.4149 0.1232 2272TIP3 H263391 3.465 4.470 3.755 -0.2068 -1.2931 1.0210 2273TIP3 OH263392 1.479 7.749 0.513 -0.4213 0.2521 0.1864 2273TIP3 H163393 1.430 7.752 0.430 -1.8360 1.4960 1.0089 2273TIP3 H263394 1.570 7.764 0.488 -0.6560 -0.4808 -1.2336 2274TIP3 OH263395 9.872 1.461 9.368 0.2300 0.2163 -0.0884 2274TIP3 H163396 9.804 1.424 9.312 1.7317 0.5216 -2.2722 2274TIP3 H263397 9.853 1.555 9.371 0.2688 0.2334 -0.3181 2275TIP3 OH263398 7.812 0.781 13.290 -0.0026 -0.7551 0.2732 2275TIP3 H163399 7.811 0.746 13.201 1.2543 -1.4887 0.5362 2275TIP3 H263400 7.864 0.861 13.284 1.8547 -1.8870 0.7113 2276TIP3 OH263401 6.307 0.189 11.846 -0.0126 -0.1448 0.5851 2276TIP3 H163402 6.382 0.239 11.814 -0.6091 -0.2975 -1.1919 2276TIP3 H263403 6.343 0.135 11.916 1.3801 0.3117 0.2648 2277TIP3 OH263404 6.634 4.882 8.583 -0.0709 -0.5410 -0.0227 2277TIP3 H163405 6.713 4.855 8.631 0.4046 1.0055 0.1201 2277TIP3 H263406 6.569 4.815 8.604 0.3925 -0.3888 2.0830 2278TIP3 OH263407 1.516 1.913 13.157 0.6212 -0.1495 -0.0898 2278TIP3 H163408 1.557 2.000 13.153 -1.1270 0.7683 0.9933 2278TIP3 H263409 1.566 1.867 13.225 0.4161 0.6728 0.6433 2279TIP3 OH263410 7.380 3.443 13.573 -0.0508 0.3374 0.0615 2279TIP3 H163411 7.338 3.388 13.506 -1.3279 0.2071 0.9296 2279TIP3 H263412 7.420 3.380 13.633 0.7984 0.4444 -0.3843 2280TIP3 OH263413 1.841 8.220 0.168 0.2869 0.4256 0.0678 2280TIP3 H163414 1.776 8.229 0.237 -0.3743 -0.1446 -0.4633 2280TIP3 H263415 1.861 8.310 0.142 0.9078 0.6667 1.3106 2281TIP3 OH263416 0.469 1.353 8.846 -0.0156 -0.0776 0.0877 2281TIP3 H163417 0.552 1.308 8.857 0.5255 0.5836 -1.1049 2281TIP3 H263418 0.435 1.320 8.763 -0.9238 -0.2835 0.5239 2282TIP3 OH263419 0.430 6.386 10.348 -0.4255 -0.4279 -0.2337 2282TIP3 H163420 0.526 6.388 10.349 -0.4467 1.1713 1.3328 2282TIP3 H263421 0.406 6.433 10.268 0.0858 1.6311 0.7873 2283TIP3 OH263422 1.442 1.424 8.832 0.1238 -0.2837 -0.6035 2283TIP3 H163423 1.376 1.415 8.763 -1.2277 2.2605 0.2548 2283TIP3 H263424 1.405 1.487 8.894 2.1836 -0.8926 1.4069 2284TIP3 OH263425 7.733 8.086 10.451 0.1682 0.0477 -0.7400 2284TIP3 H163426 7.676 8.152 10.410 2.0158 1.1539 -1.6715 2284TIP3 H263427 7.813 8.134 10.471 0.0456 -0.9227 2.5749 2285TIP3 OH263428 4.107 5.230 1.877 0.4484 0.2996 -0.2994 2285TIP3 H163429 4.064 5.146 1.895 0.4530 0.1806 -0.8390 2285TIP3 H263430 4.166 5.243 1.952 1.2454 -0.6983 -0.7394 2286TIP3 OH263431 1.175 6.303 9.636 -0.3227 -0.0244 -0.1677 2286TIP3 H163432 1.166 6.209 9.657 -1.8313 -0.1014 -1.0483 2286TIP3 H263433 1.255 6.308 9.585 -0.4348 -0.9097 -0.4574 2287TIP3 OH263434 7.809 10.042 12.704 -0.0012 0.4446 -0.3310 2287TIP3 H163435 7.868 9.967 12.697 1.7984 1.5548 1.8160 2287TIP3 H263436 7.865 10.118 12.688 -1.1674 1.4679 0.2833 2288TIP3 OH263437 7.849 2.965 2.776 -0.2483 -0.1450 0.2180 2288TIP3 H163438 7.856 3.048 2.824 -0.7431 -0.9472 1.7421 2288TIP3 H263439 7.867 2.989 2.685 -0.7214 1.6954 0.5624 2289TIP3 OH263440 1.043 1.949 4.199 0.2275 -0.2365 -0.0411 2289TIP3 H163441 1.068 1.918 4.112 2.2117 0.7417 0.1124 2289TIP3 H263442 1.081 1.884 4.259 3.2722 1.6181 0.2252 2290TIP3 OH263443 3.233 0.790 10.560 0.0409 -0.3972 -0.1470 2290TIP3 H163444 3.327 0.775 10.555 -0.2300 -2.1256 -0.7993 2290TIP3 H263445 3.195 0.721 10.505 -1.5653 0.8681 -0.7171 2291TIP3 OH263446 8.130 0.651 12.684 -0.3590 0.5871 0.5958 2291TIP3 H163447 8.036 0.633 12.693 -0.3215 -0.9444 -1.3465 2291TIP3 H263448 8.142 0.673 12.591 1.1251 1.3688 0.9348 2292TIP3 OH263449 1.530 7.957 10.779 -0.5308 -0.0470 -0.3115 2292TIP3 H163450 1.575 7.949 10.863 -1.4323 0.6762 0.2610 2292TIP3 H263451 1.596 7.934 10.714 0.1622 -0.6867 0.5937 2293TIP3 OH263452 2.900 8.560 11.571 0.0336 0.6772 -0.3662 2293TIP3 H163453 2.895 8.613 11.491 1.9263 0.4361 -0.6956 2293TIP3 H263454 2.820 8.581 11.619 -0.6462 1.6145 -1.8370 2294TIP3 OH263455 5.260 11.454 9.070 0.0876 -0.1997 -0.0229 2294TIP3 H163456 5.227 11.527 9.018 0.6610 -0.9189 -1.4624 2294TIP3 H263457 5.333 11.491 9.121 0.1727 0.3033 -0.5070 2295TIP3 OH263458 5.992 5.936 9.202 -0.5530 -0.5300 0.1944 2295TIP3 H163459 5.936 6.012 9.217 -1.3393 -0.9385 -0.5900 2295TIP3 H263460 6.044 5.959 9.125 1.0233 0.1881 1.3928 2296TIP3 OH263461 8.591 5.051 4.663 0.0859 0.8039 0.5378 2296TIP3 H163462 8.533 5.051 4.739 -0.3955 2.0970 0.1970 2296TIP3 H263463 8.668 5.101 4.691 1.1094 -0.9467 1.0048 2297TIP3 OH263464 5.135 1.966 10.005 -0.4131 -0.1205 0.2596 2297TIP3 H163465 5.164 1.935 10.091 2.5180 -0.1345 -0.6222 2297TIP3 H263466 5.153 1.892 9.947 -0.4229 0.6034 -0.6805 2298TIP3 OH263467 6.180 0.659 13.513 0.1029 -0.2401 0.1212 2298TIP3 H163468 6.182 0.615 13.428 -1.8433 1.5619 -0.9629 2298TIP3 H263469 6.217 0.746 13.497 -0.8382 0.3363 0.9341 2299TIP3 OH263470 0.845 3.420 10.264 -1.0996 0.1401 -0.5249 2299TIP3 H163471 0.913 3.487 10.258 0.0310 -1.0682 -2.9472 2299TIP3 H263472 0.808 3.431 10.351 1.6645 1.3987 0.6253 2300TIP3 OH263473 1.142 3.642 3.113 -0.7642 -0.6837 0.2296 2300TIP3 H163474 1.169 3.579 3.180 -0.1518 1.1931 1.8566 2300TIP3 H263475 1.214 3.704 3.108 -1.3474 -0.0840 -1.3204 2301TIP3 OH263476 2.622 10.768 4.302 -0.3091 -0.0290 -0.3248 2301TIP3 H163477 2.665 10.837 4.250 -0.7764 0.2912 -0.2906 2301TIP3 H263478 2.671 10.689 4.281 -0.1469 0.2002 -0.8346 2302TIP3 OH263479 7.894 3.112 0.342 -0.2251 0.2334 -0.1501 2302TIP3 H163480 7.831 3.085 0.275 -0.8766 0.7875 0.2227 2302TIP3 H263481 7.860 3.195 0.374 -0.6546 -0.6424 1.7915 2303TIP3 OH263482 3.500 2.951 1.647 0.4789 0.3649 -0.0135 2303TIP3 H163483 3.437 2.909 1.706 0.8332 0.5963 0.5346 2303TIP3 H263484 3.460 2.943 1.560 0.5412 -1.1109 0.0686 2304TIP3 OH263485 7.993 4.319 8.786 -0.3878 0.0183 0.0237 2304TIP3 H163486 7.916 4.373 8.804 0.0114 0.8472 -0.6887 2304TIP3 H263487 8.060 4.352 8.846 -0.2286 0.1217 -0.2103 2305TIP3 OH263488 5.259 2.477 10.131 -0.3848 -0.1664 -0.2098 2305TIP3 H163489 5.201 2.512 10.063 -1.7388 0.2049 1.0714 2305TIP3 H263490 5.242 2.532 10.207 1.1437 -0.5309 0.4350 2306TIP3 OH263491 5.391 10.847 0.292 -0.6950 -0.0501 -0.1122 2306TIP3 H163492 5.471 10.882 0.253 -0.9951 -0.0535 -0.7450 2306TIP3 H263493 5.394 10.875 0.383 0.4691 -0.8125 0.1007 2307TIP3 OH263494 4.227 10.889 10.273 0.4579 -0.2553 0.2108 2307TIP3 H163495 4.135 10.883 10.247 0.7212 -0.1139 -0.7986 2307TIP3 H263496 4.233 10.969 10.324 -0.0449 -0.4476 0.5735 2308TIP3 OH263497 3.198 7.536 8.541 -0.3110 0.1865 -0.4169 2308TIP3 H163498 3.221 7.445 8.522 0.4143 0.3070 -0.1509 2308TIP3 H263499 3.224 7.584 8.462 0.0279 0.2750 -0.2512 2309TIP3 OH263500 3.314 2.512 8.843 0.6152 0.4714 0.9454 2309TIP3 H163501 3.407 2.522 8.859 0.6894 -1.8350 2.4973 2309TIP3 H263502 3.298 2.557 8.760 3.4632 -0.5087 -0.2448 2310TIP3 OH263503 9.265 4.754 2.175 0.0814 -0.2393 0.0155 2310TIP3 H163504 9.276 4.816 2.103 -2.0682 1.7224 1.2421 2310TIP3 H263505 9.174 4.726 2.170 0.0589 -0.5558 1.5429 2311TIP3 OH263506 3.567 9.132 10.396 -0.0934 -0.1541 -0.0429 2311TIP3 H163507 3.557 9.069 10.467 0.1691 -0.0869 0.0581 2311TIP3 H263508 3.630 9.196 10.429 -0.0163 -0.0877 -0.3110 2312TIP3 OH263509 4.022 4.212 11.645 -0.0867 -0.7657 0.2102 2312TIP3 H163510 4.047 4.185 11.733 0.1250 2.0764 1.0934 2312TIP3 H263511 3.934 4.176 11.633 0.1341 -1.7297 1.3128 2313TIP3 OH263512 5.774 1.751 0.385 -0.0799 0.0105 -0.2493 2313TIP3 H163513 5.828 1.689 0.434 -0.4568 0.7725 1.1977 2313TIP3 H263514 5.689 1.749 0.430 -0.4613 0.6759 -0.9211 2314TIP3 OH263515 11.329 0.414 2.038 -0.7197 0.5509 -0.1616 2314TIP3 H163516 11.309 0.351 1.968 -1.4716 -0.4590 0.9237 2314TIP3 H263517 11.422 0.434 2.025 -0.4734 -0.7403 -0.5875 2315TIP3 OH263518 2.279 8.727 9.278 0.0094 0.1661 -0.3784 2315TIP3 H163519 2.243 8.777 9.205 -0.4491 0.1874 -0.1449 2315TIP3 H263520 2.302 8.792 9.343 -0.9431 0.0654 0.0799 2316TIP3 OH263521 6.775 1.181 9.576 0.1152 0.5065 -0.1268 2316TIP3 H163522 6.704 1.129 9.538 0.6757 -1.4456 1.3150 2316TIP3 H263523 6.855 1.136 9.548 0.5657 -1.2524 3.3653 2317TIP3 OH263524 2.296 5.407 9.471 0.3643 -0.1447 0.3360 2317TIP3 H163525 2.320 5.314 9.476 -0.2967 -0.3547 -0.1919 2317TIP3 H263526 2.230 5.418 9.540 -0.1711 -0.2765 -0.1419 2318TIP3 OH263527 3.238 6.253 10.995 -0.0119 0.0896 -0.1364 2318TIP3 H163528 3.215 6.168 10.956 -0.8547 0.6596 -0.8995 2318TIP3 H263529 3.321 6.236 11.041 -0.6354 -1.3767 0.5112 2319TIP3 OH263530 3.458 4.223 8.778 -0.0727 -0.2189 0.0009 2319TIP3 H163531 3.537 4.204 8.728 0.4306 0.8735 0.3504 2319TIP3 H263532 3.429 4.308 8.745 1.3687 1.5185 2.8646 2320TIP3 OH263533 4.039 3.214 9.152 0.1163 0.3978 -0.4355 2320TIP3 H163534 4.084 3.144 9.105 -1.8467 -1.3190 0.0844 2320TIP3 H263535 3.962 3.233 9.099 -1.6514 -0.9139 1.5162 2321TIP3 OH263536 0.145 9.260 12.056 -0.2928 0.1652 0.1110 2321TIP3 H163537 0.149 9.325 11.986 -0.4922 -1.0674 -1.0951 2321TIP3 H263538 0.068 9.207 12.036 -1.2842 0.7293 2.1677 2322TIP3 OH263539 10.271 11.220 8.950 -0.5118 -0.1563 0.3150 2322TIP3 H163540 10.313 11.251 9.030 -0.8643 -1.0240 0.8429 2322TIP3 H263541 10.217 11.146 8.978 -0.3561 -0.7000 -0.7826 2323TIP3 OH263542 2.987 6.872 9.189 -0.0902 0.0779 -0.5666 2323TIP3 H163543 3.059 6.810 9.180 -0.7928 -0.7397 -0.7156 2323TIP3 H263544 2.931 6.834 9.256 -0.2983 0.7925 -0.3234 2324TIP3 OH263545 2.012 6.535 9.500 -0.4819 0.6318 -0.2600 2324TIP3 H163546 1.982 6.624 9.480 -0.4690 0.9019 0.8331 2324TIP3 H263547 2.011 6.489 9.416 0.3325 1.9023 -1.0006 2325TIP3 OH263548 9.304 9.380 11.520 0.4031 -0.3786 -0.1248 2325TIP3 H163549 9.376 9.317 11.515 -1.5949 -2.7511 -1.2245 2325TIP3 H263550 9.310 9.430 11.438 -0.5516 -2.2676 -1.4324 2326TIP3 OH263551 2.030 7.380 10.160 -0.1805 -0.1713 -0.4850 2326TIP3 H163552 2.004 7.294 10.196 -0.0435 0.5331 1.4196 2326TIP3 H263553 2.125 7.377 10.159 -0.1844 -0.1697 -0.7473 2327TIP3 OH263554 1.679 1.071 9.080 0.0966 -0.0208 -0.0632 2327TIP3 H163555 1.668 1.162 9.050 -1.0429 0.0649 0.5757 2327TIP3 H263556 1.709 1.079 9.170 -2.1922 -0.2184 0.7929 2328TIP3 OH263557 9.639 5.954 10.925 0.0678 0.0882 0.1201 2328TIP3 H163558 9.628 6.044 10.894 -0.3250 0.0551 0.1529 2328TIP3 H263559 9.718 5.923 10.882 -0.4494 0.0475 -0.8401 2329TIP3 OH263560 6.382 7.243 4.163 0.3634 -0.5932 -0.2325 2329TIP3 H163561 6.446 7.223 4.095 0.1351 0.6829 -0.8503 2329TIP3 H263562 6.344 7.327 4.137 0.6949 0.2387 1.7446 2330TIP3 OH263563 3.127 1.642 9.766 -0.5945 -0.8705 -0.3237 2330TIP3 H163564 3.185 1.641 9.842 -0.5575 -1.5937 -0.3543 2330TIP3 H263565 3.061 1.576 9.786 -0.2456 -1.4934 -1.1778 2331TIP3 OH263566 3.162 3.145 9.125 -0.2617 0.0024 -0.1809 2331TIP3 H163567 3.231 3.085 9.153 1.2169 1.0839 -1.3122 2331TIP3 H263568 3.194 3.180 9.041 -3.1951 -1.0652 -1.8647 2332TIP3 OH263569 7.430 8.547 11.020 -0.2201 0.1725 0.0741 2332TIP3 H163570 7.368 8.526 10.949 -0.9906 1.2337 0.4043 2332TIP3 H263571 7.470 8.630 10.993 2.6110 -1.4545 -1.1078 2333TIP3 OH263572 4.550 7.146 11.279 0.3709 0.0631 0.3518 2333TIP3 H163573 4.550 7.201 11.357 -0.0141 -0.5356 0.7844 2333TIP3 H263574 4.477 7.086 11.292 1.4199 -1.2357 0.3692 2334TIP3 OH263575 5.512 1.342 10.911 0.0036 -0.0390 0.1530 2334TIP3 H163576 5.591 1.287 10.910 -0.3540 -0.5588 -0.1963 2334TIP3 H263577 5.490 1.353 10.819 1.6998 3.1247 0.0036 2335TIP3 OH263578 4.065 11.502 3.335 0.5509 -0.1492 -0.6548 2335TIP3 H163579 4.052 11.423 3.388 1.3419 -0.4204 -0.8550 2335TIP3 H263580 4.033 11.479 3.248 -0.0119 0.0336 -0.4963 2336TIP3 OH263581 4.751 2.264 10.280 1.0239 0.0554 0.2749 2336TIP3 H163582 4.799 2.215 10.213 0.0527 -1.3743 0.5871 2336TIP3 H263583 4.808 2.338 10.300 1.9178 -0.1868 -1.2021 2337TIP3 OH263584 3.696 1.924 11.411 -0.1821 -0.2296 -0.0820 2337TIP3 H163585 3.651 1.916 11.327 -0.3577 -1.0683 0.0837 2337TIP3 H263586 3.627 1.941 11.475 -0.0297 0.5999 -0.1181 2338TIP3 OH263587 9.982 3.954 10.866 0.0133 -0.2558 0.3226 2338TIP3 H163588 9.966 3.915 10.780 -3.4757 0.8276 0.3369 2338TIP3 H263589 9.930 3.901 10.927 -0.3156 1.0492 1.2119 2339TIP3 OH263590 1.405 1.839 10.285 -0.2942 -0.2729 -0.2144 2339TIP3 H163591 1.329 1.816 10.338 -0.1987 -1.0618 -0.4181 2339TIP3 H263592 1.434 1.757 10.245 0.5120 0.0567 -0.3457 2340TIP3 OH263593 11.541 3.151 12.666 0.0403 0.2752 0.6871 2340TIP3 H163594 11.468 3.212 12.679 0.6003 1.2172 -0.3807 2340TIP3 H263595 11.558 3.115 12.753 -2.1172 -0.4886 0.8562 2341TIP3 OH263596 11.277 3.087 10.921 0.3525 -0.1941 -0.1079 2341TIP3 H163597 11.221 3.142 10.866 2.1243 0.1635 -1.6607 2341TIP3 H263598 11.240 2.999 10.912 0.0464 0.0237 -1.1314 2342TIP3 OH263599 7.888 3.770 2.545 -0.0649 -0.3520 0.3077 2342TIP3 H163600 7.844 3.828 2.606 0.2421 0.2486 -0.0244 2342TIP3 H263601 7.893 3.821 2.463 -1.6748 -1.6279 -0.6345 2343TIP3 OH263602 4.901 3.761 10.033 0.1507 0.1056 0.6279 2343TIP3 H163603 4.811 3.775 10.006 1.1352 1.1331 -2.5906 2343TIP3 H263604 4.946 3.842 10.009 2.2300 -1.0090 0.5269 2344TIP3 OH263605 5.868 11.443 10.134 -0.0245 -0.7489 0.1358 2344TIP3 H163606 5.802 11.458 10.066 -0.6980 0.4971 1.0341 2344TIP3 H263607 5.856 11.351 10.159 -1.1053 -0.6609 -0.0269 2345TIP3 OH263608 5.773 2.265 11.012 -0.6845 -0.5556 -0.2459 2345TIP3 H163609 5.757 2.259 11.106 -3.4532 -0.3079 -0.6077 2345TIP3 H263610 5.737 2.183 10.977 -1.2486 0.1017 -1.2269 2346TIP3 OH263611 1.341 11.002 0.660 -0.2532 0.3533 -0.4435 2346TIP3 H163612 1.322 11.089 0.694 -1.7053 -0.1870 0.1902 2346TIP3 H263613 1.298 10.942 0.721 0.5831 -0.8202 -0.9527 2347TIP3 OH263614 4.484 3.000 10.187 0.1962 0.0891 -0.0549 2347TIP3 H163615 4.506 2.930 10.126 0.4938 0.2255 -0.1054 2347TIP3 H263616 4.504 2.965 10.273 0.1373 0.0316 -0.0656 2348TIP3 OH263617 7.111 4.012 10.151 0.1093 -0.0669 -0.1925 2348TIP3 H163618 7.047 4.001 10.222 0.6737 -1.3222 0.1586 2348TIP3 H263619 7.145 4.100 10.163 -1.9110 0.8573 -0.7218 2349TIP3 OH263620 9.499 2.711 8.693 0.0592 0.4638 -0.1697 2349TIP3 H163621 9.496 2.631 8.641 3.7948 -1.0021 1.4768 2349TIP3 H263622 9.519 2.780 8.629 -0.4099 -0.4006 -1.2738 2350TIP3 OH263623 11.232 6.255 8.747 0.0331 -0.3029 0.7494 2350TIP3 H163624 11.151 6.210 8.722 -0.3086 0.1771 0.9965 2350TIP3 H263625 11.208 6.309 8.821 0.8570 -1.0764 1.6144 2351TIP3 OH263626 6.207 7.378 8.833 0.1158 0.3886 0.3604 2351TIP3 H163627 6.264 7.302 8.818 0.1770 0.2266 1.3474 2351TIP3 H263628 6.240 7.445 8.773 0.7712 -0.0016 0.2718 2352TIP3 OH263629 6.122 2.680 10.700 -0.1820 -0.3197 -0.2109 2352TIP3 H163630 6.194 2.743 10.704 -0.3408 -0.1133 -0.5931 2352TIP3 H263631 6.160 2.604 10.657 0.0769 -0.5853 0.4633 2353TIP3 OH263632 3.592 8.293 12.546 0.4592 0.7757 0.5832 2353TIP3 H163633 3.628 8.358 12.606 -0.0452 -0.6099 2.4620 2353TIP3 H263634 3.654 8.221 12.547 -0.0567 0.3153 0.2158 2354TIP3 OH263635 11.110 7.922 9.202 0.1404 0.3578 -0.6011 2354TIP3 H163636 11.124 7.876 9.119 -1.4358 0.1852 -0.8065 2354TIP3 H263637 11.135 8.013 9.184 -0.6438 0.4210 -1.4086 2355TIP3 OH263638 1.335 0.821 12.519 0.3531 -0.0132 -0.1064 2355TIP3 H163639 1.247 0.814 12.481 0.0096 3.2201 -0.1413 2355TIP3 H263640 1.325 0.882 12.592 2.2925 -0.9538 1.0128 2356TIP3 OH263641 6.542 0.092 11.663 -0.5716 -0.2455 -0.3713 2356TIP3 H163642 6.538 0.012 11.716 -0.2172 -0.1199 -0.1495 2356TIP3 H263643 6.527 0.061 11.573 1.2721 -0.8338 -0.5223 2357TIP3 OH263644 4.990 1.553 10.742 0.3874 1.0237 0.5438 2357TIP3 H163645 4.954 1.465 10.729 -1.5475 1.5454 1.9678 2357TIP3 H263646 5.067 1.539 10.797 -1.2004 0.3532 2.7257 2358TIP3 OH263647 8.370 11.482 2.794 -0.1859 0.0607 0.1588 2358TIP3 H163648 8.415 11.445 2.718 0.7062 -0.2146 0.8120 2358TIP3 H263649 8.367 11.411 2.858 -0.8887 0.3039 0.4104 2359TIP3 OH263650 2.136 6.340 10.800 0.3262 -0.5505 0.0344 2359TIP3 H163651 2.177 6.254 10.796 0.1739 -0.6472 0.4465 2359TIP3 H263652 2.208 6.401 10.813 0.3907 -0.6679 0.2350 2360TIP3 OH263653 6.561 8.292 12.571 -0.0909 -0.4327 0.0982 2360TIP3 H163654 6.476 8.276 12.611 -1.2019 0.4749 -1.7598 2360TIP3 H263655 6.545 8.362 12.507 2.2230 0.3319 0.2419 2361TIP3 OH263656 5.152 1.750 8.958 -0.0523 0.0789 0.0561 2361TIP3 H163657 5.081 1.752 8.894 -1.2080 -1.5674 1.2122 2361TIP3 H263658 5.152 1.838 8.996 -0.9024 0.3688 -0.5812 2362TIP3 OH263659 4.006 11.021 9.832 -0.2355 -0.0025 -0.5553 2362TIP3 H163660 3.943 10.970 9.883 -0.9509 0.6315 -0.7887 2362TIP3 H263661 4.050 10.957 9.776 0.8628 -0.7844 1.1201 2363TIP3 OH263662 2.081 2.626 12.372 -0.2429 0.1257 0.0853 2363TIP3 H163663 2.029 2.653 12.296 1.7740 -0.8878 -1.7472 2363TIP3 H263664 2.046 2.678 12.444 0.0027 3.7637 -2.1562 2364TIP3 OH263665 9.378 4.410 8.550 -0.0373 0.4428 -0.3967 2364TIP3 H163666 9.329 4.422 8.632 -1.6310 0.6553 -1.3403 2364TIP3 H263667 9.311 4.416 8.481 0.9277 -1.6675 -1.6318 2365TIP3 OH263668 1.976 4.028 1.307 -0.7013 -0.2584 -0.4825 2365TIP3 H163669 1.970 3.962 1.376 0.2627 0.7524 0.6107 2365TIP3 H263670 1.897 4.080 1.316 -0.9090 -0.5506 -0.6004 2366TIP3 OH263671 10.984 9.865 9.322 0.2061 -0.0837 0.9045 2366TIP3 H163672 10.977 9.863 9.227 -1.3262 -2.4670 0.9680 2366TIP3 H263673 10.958 9.953 9.347 -0.0526 0.3672 -0.8428 2367TIP3 OH263674 5.079 11.479 11.537 0.3601 0.3724 0.3337 2367TIP3 H163675 5.151 11.450 11.593 0.7818 -1.8810 -1.2213 2367TIP3 H263676 5.121 11.536 11.473 0.9057 -1.1920 -0.7677 2368TIP3 OH263677 4.088 3.783 11.389 -0.1898 0.4078 0.9855 2368TIP3 H163678 4.120 3.852 11.332 -0.5878 -0.7987 -0.7720 2368TIP3 H263679 4.161 3.721 11.395 -0.6103 -0.1261 0.6751 2369TIP3 OH263680 7.215 10.616 10.197 -0.6668 -0.0954 -0.0229 2369TIP3 H163681 7.166 10.535 10.209 0.3710 -0.7019 0.1941 2369TIP3 H263682 7.152 10.685 10.217 -2.1759 -0.7482 -2.2453 2370TIP3 OH263683 8.249 4.527 10.505 0.4791 0.1015 -0.2229 2370TIP3 H163684 8.211 4.445 10.537 0.4134 0.3622 0.3944 2370TIP3 H263685 8.198 4.548 10.427 0.6044 -0.5316 -0.4780 2371TIP3 OH263686 11.144 7.471 9.797 -0.0666 -0.1606 1.5269 2371TIP3 H163687 11.140 7.556 9.842 -0.6622 -0.6956 2.5202 2371TIP3 H263688 11.234 7.441 9.813 0.1284 0.2424 1.2232 2372TIP3 OH263689 10.382 3.670 10.985 0.6389 0.1941 -0.4560 2372TIP3 H163690 10.351 3.760 10.972 -0.4318 -0.0535 0.3113 2372TIP3 H263691 10.417 3.670 11.074 -1.4978 -0.7086 0.4423 2373TIP3 OH263692 5.096 10.773 1.849 -0.5405 0.4896 0.0325 2373TIP3 H163693 5.016 10.726 1.825 -0.2184 0.4589 -1.0091 2373TIP3 H263694 5.160 10.746 1.784 -0.4661 2.7277 -0.9095 2374TIP3 OH263695 0.756 4.752 8.702 0.1947 -0.1943 -0.3741 2374TIP3 H163696 0.808 4.714 8.772 0.0831 0.5807 0.1440 2374TIP3 H263697 0.784 4.706 8.623 1.2047 -0.2241 -0.0096 2375TIP3 OH263698 1.976 5.239 11.629 0.0587 -0.1374 -0.0782 2375TIP3 H163699 2.054 5.272 11.585 -1.4637 1.2010 -1.9527 2375TIP3 H263700 2.001 5.230 11.721 2.9164 -1.4865 -0.8722 2376TIP3 OH263701 7.344 10.067 9.176 0.1242 0.3725 -0.1533 2376TIP3 H163702 7.326 10.071 9.082 -0.4874 -0.2475 -0.0700 2376TIP3 H263703 7.409 9.997 9.185 -0.6250 -0.3199 -0.0112 2377TIP3 OH263704 11.417 3.491 2.589 0.3382 0.0364 0.3673 2377TIP3 H163705 11.486 3.557 2.589 1.6685 -1.3013 0.5572 2377TIP3 H263706 11.343 3.532 2.634 0.7980 1.6964 -0.3503 2378TIP3 OH263707 2.903 11.260 4.903 -0.0316 0.3251 0.4479 2378TIP3 H163708 2.862 11.338 4.942 0.7840 1.1755 -0.3385 2378TIP3 H263709 2.832 11.216 4.856 -0.9639 -0.5537 2.5797 2379TIP3 OH263710 5.084 3.507 0.439 -0.2506 -0.2649 0.1193 2379TIP3 H163711 5.086 3.473 0.528 -1.5452 -0.7435 -0.0213 2379TIP3 H263712 5.097 3.430 0.383 1.0295 0.0943 -0.1218 2380TIP3 OH263713 6.562 8.565 13.322 0.7493 -0.3107 0.2547 2380TIP3 H163714 6.535 8.546 13.232 0.4315 -0.1411 0.3094 2380TIP3 H263715 6.647 8.522 13.332 -0.1170 -2.0688 0.5050 2381TIP3 OH263716 6.419 3.787 9.521 -0.1268 -0.6646 0.1676 2381TIP3 H163717 6.489 3.834 9.566 -0.6140 1.4980 -1.1653 2381TIP3 H263718 6.338 3.827 9.552 -0.5248 -0.0035 -1.6104 2382TIP3 OH263719 3.088 6.044 12.927 0.1682 0.5248 -0.0294 2382TIP3 H163720 3.169 6.071 12.971 -1.0594 3.9670 0.4322 2382TIP3 H263721 3.087 6.097 12.847 -2.0623 1.2920 0.4629 2383TIP3 OH263722 3.360 7.606 11.321 -0.4902 -0.5971 0.3533 2383TIP3 H163723 3.310 7.550 11.380 -0.3075 1.3713 2.5028 2383TIP3 H263724 3.302 7.681 11.305 0.0746 -0.3777 -0.7391 2384TIP3 OH263725 8.944 4.942 11.096 -0.9469 0.3265 -0.2017 2384TIP3 H163726 9.009 5.009 11.078 -0.3873 -0.0880 0.2325 2384TIP3 H263727 8.958 4.920 11.188 0.3817 -1.9375 -0.8622 2385TIP3 OH263728 9.537 1.618 9.101 -0.6675 0.7201 0.6332 2385TIP3 H163729 9.471 1.687 9.100 0.3071 1.6929 -0.2828 2385TIP3 H263730 9.570 1.615 9.011 1.4584 1.2272 1.3261 2386TIP3 OH263731 4.442 1.066 10.905 0.4046 0.3485 -0.1498 2386TIP3 H163732 4.445 1.052 10.999 0.5814 -0.7116 -0.2976 2386TIP3 H263733 4.397 0.989 10.871 -1.5289 1.6734 -0.7660 2387TIP3 OH263734 8.373 6.684 10.821 0.5488 -0.1874 0.6528 2387TIP3 H163735 8.296 6.729 10.855 0.3909 -0.3077 0.4506 2387TIP3 H263736 8.443 6.750 10.827 0.5554 -0.2547 1.3435 2388TIP3 OH263737 8.053 11.263 8.046 -0.1887 0.2706 0.0859 2388TIP3 H163738 8.073 11.171 8.030 0.3627 0.6095 -1.3682 2388TIP3 H263739 8.025 11.296 7.960 -0.2089 1.4938 0.5455 2389TIP3 OH263740 2.752 3.293 2.377 -0.6677 -0.2030 -0.4337 2389TIP3 H163741 2.840 3.257 2.392 -0.5676 0.4862 0.8243 2389TIP3 H263742 2.700 3.259 2.450 -1.0704 0.5724 -0.3485 2390TIP3 OH263743 6.513 11.075 11.169 -0.0898 0.4275 0.8473 2390TIP3 H163744 6.478 10.999 11.216 0.9073 -0.8212 -0.3316 2390TIP3 H263745 6.580 11.111 11.227 0.5718 -0.6073 0.7451 2391TIP3 OH263746 9.559 5.064 8.064 0.8057 0.3828 0.0878 2391TIP3 H163747 9.492 5.043 8.129 1.5355 0.3216 0.8448 2391TIP3 H263748 9.632 5.006 8.087 1.8552 1.8308 0.5212 2392TIP3 OH263749 7.031 10.463 4.868 -0.3425 0.1580 0.3275 2392TIP3 H163750 6.962 10.456 4.934 -0.5542 1.9691 0.3360 2392TIP3 H263751 6.987 10.502 4.792 0.0830 -1.1737 -0.6557 2393TIP3 OH263752 10.011 8.271 11.237 0.0510 0.0802 -0.6511 2393TIP3 H163753 9.929 8.278 11.287 1.1595 -0.7119 1.3859 2393TIP3 H263754 10.078 8.304 11.296 1.8668 -3.6796 -0.3282 2394TIP3 OH263755 1.021 4.354 12.222 0.3511 -0.0853 -0.1191 2394TIP3 H163756 0.972 4.433 12.241 0.2117 0.1310 -1.3092 2394TIP3 H263757 1.055 4.367 12.134 1.0841 -0.9746 0.0093 2395TIP3 OH263758 3.455 11.188 10.010 -0.7034 0.7879 0.3035 2395TIP3 H163759 3.512 11.218 10.081 0.1382 -1.1540 0.5053 2395TIP3 H263760 3.436 11.096 10.032 -0.9199 0.3232 -1.6655 2396TIP3 OH263761 4.249 1.240 12.376 -0.2999 0.0528 -0.0987 2396TIP3 H163762 4.330 1.274 12.413 -0.9036 0.2210 1.1306 2396TIP3 H263763 4.230 1.297 12.302 0.4462 0.3063 -0.1019 2397TIP3 OH263764 3.712 1.380 8.515 0.4305 -0.0924 0.0251 2397TIP3 H163765 3.645 1.447 8.509 0.9068 0.3321 -0.6915 2397TIP3 H263766 3.757 1.382 8.430 0.8568 -0.8870 0.2125 2398TIP3 OH263767 5.340 3.350 8.878 0.1622 0.2106 -0.0207 2398TIP3 H163768 5.273 3.417 8.868 0.3083 0.2411 -0.8296 2398TIP3 H263769 5.410 3.377 8.819 0.6223 -0.1518 0.3580 2399TIP3 OH263770 10.325 1.656 9.466 -0.2899 -0.2069 0.5571 2399TIP3 H163771 10.388 1.713 9.421 -2.7166 1.2062 -1.3039 2399TIP3 H263772 10.372 1.624 9.543 1.9124 2.5855 0.5271 2400TIP3 OH263773 6.795 0.779 2.523 0.3010 0.1924 -0.6892 2400TIP3 H163774 6.708 0.775 2.563 0.7627 1.0799 0.4399 2400TIP3 H263775 6.814 0.688 2.499 -0.3909 -0.2149 0.2386 2401TIP3 OH263776 0.258 1.896 2.792 0.5092 -0.5852 -0.0830 2401TIP3 H163777 0.265 1.908 2.887 -0.6986 0.6236 -0.1203 2401TIP3 H263778 0.164 1.901 2.773 0.7737 -0.1507 -1.4134 2402TIP3 OH263779 5.707 1.460 8.636 -0.4072 -0.1197 0.1988 2402TIP3 H163780 5.650 1.464 8.713 -0.6664 0.8455 -0.0278 2402TIP3 H263781 5.656 1.501 8.567 -0.0544 -0.7018 -0.4163 2403TIP3 OH263782 7.881 1.252 8.431 0.4939 0.1132 0.4523 2403TIP3 H163783 7.819 1.296 8.373 0.2475 -0.5598 0.1935 2403TIP3 H263784 7.831 1.235 8.512 0.0501 -1.1975 -0.0641 2404TIP3 OH263785 7.108 4.726 9.146 0.4130 -0.1096 0.1769 2404TIP3 H163786 7.119 4.807 9.195 -1.1302 0.7935 -0.9042 2404TIP3 H263787 7.050 4.672 9.201 0.8139 -0.1725 0.5393 2405TIP3 OH263788 6.700 3.852 11.326 0.9091 -0.1562 -0.5728 2405TIP3 H163789 6.688 3.869 11.419 -0.3009 -0.7792 -0.5927 2405TIP3 H263790 6.741 3.932 11.292 -0.2988 0.8388 0.1772 2406TIP3 OH263791 4.347 10.320 10.037 -0.1223 0.5060 0.2174 2406TIP3 H163792 4.301 10.275 10.107 -1.2286 2.2091 0.6538 2406TIP3 H263793 4.326 10.413 10.050 1.4178 1.0869 -1.0787 2407TIP3 OH263794 7.151 3.548 9.475 -0.5203 -0.2859 -0.5943 2407TIP3 H163795 7.123 3.559 9.384 1.9242 -0.5146 -1.4438 2407TIP3 H263796 7.106 3.469 9.504 -0.1618 -1.0863 -2.1292 2408TIP3 OH263797 5.439 3.042 10.529 -0.1799 0.6295 0.5835 2408TIP3 H163798 5.373 3.110 10.543 -1.3455 0.0368 -1.5698 2408TIP3 H263799 5.393 2.960 10.545 0.3446 0.2412 0.1381 2409TIP3 OH263800 0.486 3.791 9.353 -0.4092 0.0062 -0.3204 2409TIP3 H163801 0.520 3.701 9.345 1.4119 0.5853 0.3163 2409TIP3 H263802 0.447 3.794 9.440 -1.5349 -0.4794 -0.7949 2410TIP3 OH263803 4.510 2.023 0.236 -0.1869 0.6822 -0.2690 2410TIP3 H163804 4.447 2.031 0.165 0.0325 -0.2687 -0.5914 2410TIP3 H263805 4.458 2.035 0.316 -0.2579 2.7597 -0.5789 2411TIP3 OH263806 0.608 6.737 10.434 0.0771 -0.0400 0.4733 2411TIP3 H163807 0.536 6.795 10.454 0.6577 0.4190 1.2759 2411TIP3 H263808 0.623 6.748 10.340 -0.1502 0.7232 0.5238 2412TIP3 OH263809 7.125 11.123 10.723 -0.0316 0.4300 0.5703 2412TIP3 H163810 7.040 11.165 10.729 -1.4871 -1.8247 -1.8602 2412TIP3 H263811 7.120 11.049 10.784 -0.2472 -0.2777 -0.2801 2413TIP3 OH263812 4.137 4.831 12.951 -0.2591 0.0645 0.3680 2413TIP3 H163813 4.099 4.777 13.020 -0.5925 2.8031 2.4939 2413TIP3 H263814 4.232 4.825 12.964 -0.2834 -0.2233 0.4074 2414TIP3 OH263815 5.912 2.187 10.742 0.1751 -0.4673 -0.4775 2414TIP3 H163816 5.867 2.111 10.704 -3.1317 1.4349 -0.6567 2414TIP3 H263817 5.908 2.254 10.674 1.8665 0.3372 0.1596 2415TIP3 OH263818 4.004 2.615 10.957 -0.1348 0.6231 -0.2788 2415TIP3 H163819 4.017 2.626 10.863 -1.8874 -1.6670 -0.8780 2415TIP3 H263820 3.946 2.687 10.982 1.4296 2.0531 -0.6038 2416TIP3 OH263821 8.573 8.725 13.034 0.0487 0.0845 0.1808 2416TIP3 H163822 8.660 8.755 13.061 0.0493 2.3013 -1.8878 2416TIP3 H263823 8.542 8.673 13.107 2.5002 0.4745 1.6293 2417TIP3 OH263824 4.790 9.556 9.912 -0.5239 0.2283 0.1165 2417TIP3 H163825 4.841 9.621 9.865 -0.8406 1.0467 0.8893 2417TIP3 H263826 4.708 9.601 9.934 -1.3975 -0.8990 -0.6765 2418TIP3 OH263827 11.151 1.982 10.256 -0.2878 0.2050 -0.7099 2418TIP3 H163828 11.133 1.912 10.193 -1.0894 1.9398 -2.5208 2418TIP3 H263829 11.066 2.001 10.296 -0.1882 0.5188 -0.6455 2419TIP3 OH263830 7.433 9.857 10.125 0.3302 -0.2828 0.4157 2419TIP3 H163831 7.369 9.795 10.160 -1.3222 1.7716 1.2485 2419TIP3 H263832 7.482 9.886 10.202 0.8128 -0.2547 0.0998 2420TIP3 OH263833 0.863 3.576 8.974 0.8241 -1.0187 -0.7717 2420TIP3 H163834 0.809 3.655 8.977 1.1453 -0.7712 -1.3013 2420TIP3 H263835 0.870 3.548 9.065 -1.0682 -1.6570 -0.7731 2421TIP3 OH263836 8.235 4.385 10.004 -0.0917 -0.2697 0.2641 2421TIP3 H163837 8.142 4.386 10.024 0.0320 -0.5472 0.8789 2421TIP3 H263838 8.263 4.476 10.016 0.1343 -0.5558 2.1623 2422TIP3 OH263839 2.784 3.807 12.969 0.3846 0.3928 0.0363 2422TIP3 H163840 2.688 3.806 12.970 0.3700 -1.0121 -0.4475 2422TIP3 H263841 2.808 3.888 13.013 -1.0446 1.7251 -1.5146 2423TIP3 OH263842 10.093 6.500 1.284 0.4420 -0.7340 -0.0733 2423TIP3 H163843 10.153 6.510 1.210 0.7805 0.3457 0.3277 2423TIP3 H263844 10.030 6.572 1.273 -1.2455 -2.2567 -0.8849 2424TIP3 OH263845 4.326 3.266 11.221 0.3210 -0.3521 -0.3251 2424TIP3 H163846 4.270 3.330 11.177 0.6792 -0.0364 -0.3232 2424TIP3 H263847 4.361 3.212 11.151 1.1509 0.3552 -0.4711 2425TIP3 OH263848 7.206 4.197 10.939 0.6235 0.5851 -0.5011 2425TIP3 H163849 7.262 4.189 10.861 0.4627 0.2105 -0.5809 2425TIP3 H263850 7.152 4.274 10.923 -1.1492 -0.8628 -1.8889 2426TIP3 OH263851 8.396 2.377 10.448 0.4259 -0.7373 -0.6887 2426TIP3 H163852 8.343 2.415 10.518 -0.6452 -0.7991 -1.4497 2426TIP3 H263853 8.395 2.283 10.464 -1.0578 -0.9014 -1.6018 2427TIP3 OH263854 5.922 0.576 12.310 -0.5084 0.2182 0.2248 2427TIP3 H163855 5.936 0.487 12.278 2.9091 -0.2242 2.5192 2427TIP3 H263856 5.895 0.565 12.401 -1.6343 1.5901 0.0997 2428TIP3 OH263857 1.723 6.994 0.291 0.1525 0.2684 0.1136 2428TIP3 H163858 1.764 7.074 0.324 1.4543 -0.2045 -0.3122 2428TIP3 H263859 1.734 6.931 0.362 -0.0379 0.2053 0.0871 2429TIP3 OH263860 2.988 4.980 11.011 0.6657 -0.1390 -0.1294 2429TIP3 H163861 2.918 4.968 10.947 -0.8640 -2.3298 1.7989 2429TIP3 H263862 3.052 4.912 10.989 0.0528 -1.0115 0.7293 2430TIP3 OH263863 2.305 9.775 11.243 0.0369 -0.0209 0.1513 2430TIP3 H163864 2.376 9.787 11.180 -1.4785 1.0847 -1.4228 2430TIP3 H263865 2.298 9.859 11.288 0.4141 -0.4729 1.0703 2431TIP3 OH263866 3.377 6.569 9.423 -0.0568 -0.1480 -0.5598 2431TIP3 H163867 3.297 6.620 9.436 -0.5254 -0.6607 -1.3624 2431TIP3 H263868 3.385 6.560 9.328 1.7607 1.1479 -0.5952 2432TIP3 OH263869 10.600 5.217 1.721 0.5000 -0.0715 0.2042 2432TIP3 H163870 10.534 5.276 1.685 -0.2752 -1.6882 -1.1418 2432TIP3 H263871 10.672 5.219 1.658 0.0274 -1.3300 -0.3988 2433TIP3 OH263872 1.189 4.570 10.962 0.1497 0.1288 0.3644 2433TIP3 H163873 1.242 4.622 11.023 0.3014 0.2402 0.1379 2433TIP3 H263874 1.234 4.578 10.878 0.3249 -0.5908 0.3804 2434TIP3 OH263875 4.360 3.606 11.048 -0.6556 -0.5144 0.2302 2434TIP3 H163876 4.443 3.626 11.090 -0.7959 0.8102 -0.0706 2434TIP3 H263877 4.374 3.522 11.005 0.5035 -0.3481 0.2568 2435TIP3 OH263878 7.910 1.733 9.708 -0.6600 0.2045 0.1574 2435TIP3 H163879 7.948 1.794 9.644 1.3326 0.2096 1.2463 2435TIP3 H263880 7.923 1.646 9.670 0.4049 0.2168 0.4542 2436TIP3 OH263881 2.818 3.154 13.071 -0.2108 0.0135 0.5165 2436TIP3 H163882 2.777 3.219 13.127 -0.7958 -0.0792 0.2062 2436TIP3 H263883 2.906 3.142 13.108 0.1254 1.4119 0.2175 2437TIP3 OH263884 10.224 9.764 10.084 -0.0050 0.1375 -0.1401 2437TIP3 H163885 10.243 9.831 10.018 0.0169 1.0324 0.7352 2437TIP3 H263886 10.157 9.804 10.139 -0.8782 -1.0557 -0.3043 2438TIP3 OH263887 3.513 4.698 13.177 -0.7664 -0.1298 0.2403 2438TIP3 H163888 3.580 4.723 13.241 0.4275 -0.5863 -0.7792 2438TIP3 H263889 3.474 4.781 13.149 1.3018 0.4627 -1.1494 2439TIP3 OH263890 2.566 6.315 12.735 -0.5708 0.3102 0.3214 2439TIP3 H163891 2.638 6.252 12.730 0.4924 1.1617 3.0093 2439TIP3 H263892 2.591 6.384 12.674 0.5820 0.2593 0.6978 2440TIP3 OH263893 10.790 4.764 12.131 0.3970 0.4126 -0.7386 2440TIP3 H163894 10.799 4.782 12.224 1.0015 -1.8940 -0.2870 2440TIP3 H263895 10.695 4.767 12.115 0.2692 0.5277 0.0137 2441TIP3 OH263896 0.041 11.083 10.584 -0.0015 -0.1301 0.6294 2441TIP3 H163897 0.132 11.101 10.609 -0.0309 -0.3054 0.8557 2441TIP3 H263898 -0.006 11.164 10.605 -0.0622 -0.3405 1.3165 2442TIP3 OH263899 5.285 9.934 9.465 -0.0999 0.1020 -0.2214 2442TIP3 H163900 5.365 9.956 9.417 -0.9261 -0.4761 -1.9791 2442TIP3 H263901 5.315 9.891 9.545 1.3755 -1.5533 -1.5680 2443TIP3 OH263902 2.599 7.786 8.904 -0.2707 -0.1806 -0.0305 2443TIP3 H163903 2.568 7.709 8.856 2.6256 -0.3028 -1.9747 2443TIP3 H263904 2.635 7.843 8.837 -1.1341 2.3485 1.5145 2444TIP3 OH263905 1.381 10.935 11.343 0.5304 0.3574 0.6430 2444TIP3 H163906 1.459 10.936 11.288 -0.3986 1.1290 -0.7356 2444TIP3 H263907 1.391 10.858 11.398 2.6966 0.9716 1.1893 2445TIP3 OH263908 6.290 5.613 10.339 0.8047 -0.3651 -0.6019 2445TIP3 H163909 6.302 5.560 10.261 1.4668 -1.1006 -0.0178 2445TIP3 H263910 6.205 5.587 10.374 0.5871 -0.1595 -0.9728 2446TIP3 OH263911 4.356 4.234 8.905 0.9858 0.2482 0.9982 2446TIP3 H163912 4.359 4.167 8.837 2.0074 1.2335 0.0565 2446TIP3 H263913 4.279 4.210 8.958 -1.6757 1.0844 -2.1688 2447TIP3 OH263914 3.192 6.424 9.644 0.8353 -0.1070 0.7447 2447TIP3 H163915 3.253 6.406 9.715 -0.6158 1.2483 2.4119 2447TIP3 H263916 3.190 6.519 9.637 1.7383 -0.1992 -1.8918 2448TIP3 OH263917 4.731 0.252 12.706 -0.0821 -0.0690 0.3338 2448TIP3 H163918 4.696 0.242 12.617 -0.4504 1.9105 0.2299 2448TIP3 H263919 4.654 0.245 12.763 -0.1436 0.7361 0.3507 2449TIP3 OH263920 6.135 3.304 2.064 0.6220 0.1221 -0.0429 2449TIP3 H163921 6.159 3.394 2.046 0.2781 0.3423 0.5512 2449TIP3 H263922 6.207 3.252 2.030 1.8792 0.7475 1.5622 2450TIP3 OH263923 6.601 3.446 2.706 0.1048 -0.1478 -0.0409 2450TIP3 H163924 6.640 3.359 2.713 1.3256 0.3301 -0.6126 2450TIP3 H263925 6.507 3.429 2.697 0.3207 -1.3970 -0.1619 2451TIP3 OH263926 8.239 7.679 11.567 -0.3268 -0.4407 -0.1032 2451TIP3 H163927 8.285 7.695 11.650 0.0055 -0.8747 -0.2004 2451TIP3 H263928 8.265 7.752 11.511 -0.3272 -0.2982 0.0778 2452TIP3 OH263929 8.568 1.236 9.790 -0.7583 0.4219 0.5111 2452TIP3 H163930 8.479 1.205 9.805 -0.5355 -0.4112 0.1720 2452TIP3 H263931 8.567 1.327 9.820 -1.5609 0.2395 1.0756 2453TIP3 OH263932 6.782 3.103 8.565 -0.3277 0.7372 -0.2950 2453TIP3 H163933 6.697 3.073 8.598 -0.2387 0.2573 -0.5006 2453TIP3 H263934 6.790 3.063 8.479 1.3748 -1.6007 0.8400 2454TIP3 OH263935 6.483 2.928 10.535 -0.6794 0.8327 0.1444 2454TIP3 H163936 6.514 2.903 10.621 -0.7264 -0.9571 -0.3150 2454TIP3 H263937 6.562 2.937 10.482 -0.7080 -1.9079 -0.5521 2455TIP3 OH263938 6.631 1.237 0.647 0.6475 0.4254 0.4843 2455TIP3 H163939 6.693 1.269 0.712 -0.2236 -1.7082 2.5081 2455TIP3 H263940 6.685 1.188 0.585 1.1666 -0.5727 1.6748 2456TIP3 OH263941 1.998 6.541 1.302 0.1501 -0.3294 -0.0595 2456TIP3 H163942 2.042 6.461 1.331 -0.0143 -0.5999 -0.5406 2456TIP3 H263943 1.981 6.590 1.383 0.2862 -0.7630 0.2359 2457TIP3 OH263944 3.354 2.380 9.847 0.1464 -0.0929 0.5153 2457TIP3 H163945 3.290 2.373 9.917 0.7373 1.1240 1.2065 2457TIP3 H263946 3.418 2.311 9.866 -0.5139 -0.7802 0.2784 2458TIP3 OH263947 10.916 0.649 3.859 -0.0264 0.5751 0.1884 2458TIP3 H163948 11.003 0.685 3.840 -0.2454 0.3616 -1.4005 2458TIP3 H263949 10.905 0.579 3.795 -0.5866 -0.7442 1.6543 2459TIP3 OH263950 8.533 5.418 8.828 0.5611 0.3550 0.3190 2459TIP3 H163951 8.449 5.401 8.870 1.1953 -0.8024 1.1740 2459TIP3 H263952 8.561 5.332 8.796 1.7668 0.5867 0.7152 2460TIP3 OH263953 5.394 2.171 9.316 1.0345 -0.1691 -0.4665 2460TIP3 H163954 5.458 2.105 9.345 -0.3286 -1.0671 0.6090 2460TIP3 H263955 5.324 2.166 9.381 -0.2512 0.6321 -1.7419 2461TIP3 OH263956 10.823 1.330 13.052 -0.2538 0.0376 0.2540 2461TIP3 H163957 10.756 1.273 13.090 -0.5381 0.5233 0.4812 2461TIP3 H263958 10.775 1.407 13.023 0.3467 0.8871 1.4291 2462TIP3 OH263959 3.958 7.095 3.040 0.4025 -0.6549 0.3379 2462TIP3 H163960 3.972 7.183 3.006 -0.4096 -0.0597 1.4848 2462TIP3 H263961 4.028 7.043 3.002 -0.1968 0.0518 -1.8953 2463TIP3 OH263962 3.735 3.364 11.720 -0.1925 0.1315 -0.2911 2463TIP3 H163963 3.737 3.283 11.668 0.2260 -0.4950 0.6640 2463TIP3 H263964 3.731 3.434 11.655 0.1066 -0.6333 -1.1599 2464TIP3 OH263965 4.948 1.002 11.551 0.3740 -0.0876 0.3258 2464TIP3 H163966 4.992 1.078 11.590 -0.4731 0.4106 0.3448 2464TIP3 H263967 4.857 1.031 11.539 -0.1362 -1.3532 1.0096 2465TIP3 OH263968 1.861 0.037 1.462 -0.7316 0.0730 0.7372 2465TIP3 H163969 1.850 0.039 1.557 -0.0534 2.1536 0.8212 2465TIP3 H263970 1.934 0.096 1.445 -1.4392 0.4793 -1.1503 2466TIP3 OH263971 3.768 1.259 1.119 0.6945 -0.5245 -0.1530 2466TIP3 H163972 3.742 1.348 1.095 0.0210 -0.0573 2.0799 2466TIP3 H263973 3.788 1.265 1.212 0.3771 -2.7823 0.1009 2467TIP3 OH263974 8.712 8.906 1.768 0.1694 -0.4919 0.5514 2467TIP3 H163975 8.724 8.814 1.791 -1.5287 -0.3888 2.0143 2467TIP3 H263976 8.640 8.905 1.704 -0.0666 -0.1474 0.8122 2468TIP3 OH263977 11.538 1.500 12.158 0.0406 0.3595 0.0159 2468TIP3 H163978 11.552 1.448 12.236 2.8604 0.2230 -0.4692 2468TIP3 H263979 11.458 1.550 12.175 -1.5710 -2.4863 1.3455 2469TIP3 OH263980 4.071 3.017 10.421 0.1102 0.2115 -0.1985 2469TIP3 H163981 4.103 2.947 10.479 0.8228 0.7144 0.0284 2469TIP3 H263982 4.011 2.972 10.361 -0.3827 -0.3777 0.7078 2470TIP3 OH263983 1.549 4.224 3.880 -0.4954 -0.6311 0.1662 2470TIP3 H163984 1.466 4.246 3.922 -1.0134 0.5833 -1.3993 2470TIP3 H263985 1.589 4.308 3.859 0.3314 -1.2022 -0.6212 2471TIP3 OH263986 6.503 0.758 8.977 0.2508 0.3953 0.3700 2471TIP3 H163987 6.464 0.835 8.935 0.5825 0.9492 1.0552 2471TIP3 H263988 6.432 0.693 8.977 -0.9488 1.6119 2.2274 2472TIP3 OH263989 4.513 7.642 9.425 -0.8217 0.3222 -0.3621 2472TIP3 H163990 4.552 7.677 9.504 -2.0606 -1.6001 1.2034 2472TIP3 H263991 4.419 7.661 9.434 -0.9236 0.4721 -1.5931 2473TIP3 OH263992 11.134 10.211 1.957 0.5711 0.0602 -0.8524 2473TIP3 H163993 11.198 10.155 2.001 -2.1712 -1.6974 1.2377 2473TIP3 H263994 11.085 10.252 2.028 -3.3466 -2.0247 -2.0778 2474TIP3 OH263995 3.968 0.355 9.739 0.0659 -0.5118 0.5509 2474TIP3 H163996 3.988 0.281 9.797 -0.7902 -0.2072 1.2627 2474TIP3 H263997 3.893 0.325 9.688 -1.5476 0.5017 2.1891 2475TIP3 OH263998 1.604 5.201 10.272 -0.1353 -0.6291 -0.1546 2475TIP3 H163999 1.663 5.137 10.232 0.8793 -0.9420 1.7076 2475TIP3 H264000 1.521 5.154 10.281 -0.4573 -0.4741 -2.0121 2476TIP3 OH264001 8.614 10.661 11.835 1.0109 -0.2211 0.0463 2476TIP3 H164002 8.548 10.664 11.904 1.4502 1.3030 0.4292 2476TIP3 H264003 8.564 10.639 11.756 0.2043 -0.0545 0.4941 2477TIP3 OH264004 0.749 4.222 9.127 0.0253 -0.6146 0.0859 2477TIP3 H164005 0.724 4.149 9.070 -0.8135 0.2287 -0.6469 2477TIP3 H264006 0.781 4.289 9.067 -2.2830 0.8727 0.4179 2478TIP3 OH264007 6.187 11.141 3.564 -0.2554 -0.2098 -0.1703 2478TIP3 H164008 6.233 11.222 3.545 -0.4424 -0.2841 -0.9786 2478TIP3 H264009 6.240 11.073 3.522 -0.9946 -0.3146 -0.9475 2479TIP3 OH264010 4.830 7.909 13.099 0.5199 -0.2068 0.6049 2479TIP3 H164011 4.869 7.920 13.186 1.8130 0.2375 0.0051 2479TIP3 H264012 4.906 7.905 13.040 -0.3665 1.8817 -0.7636 2480TIP3 OH264013 0.132 0.708 10.224 -0.0762 -0.2384 -0.6041 2480TIP3 H164014 0.205 0.745 10.273 -1.1437 -1.0337 1.7467 2480TIP3 H264015 0.126 0.617 10.255 -2.4785 0.0142 -0.1289 2481TIP3 OH264016 10.570 4.617 12.348 0.1519 -0.6404 0.1613 2481TIP3 H164017 10.519 4.550 12.392 0.3564 -0.5918 0.4774 2481TIP3 H264018 10.548 4.608 12.255 -2.8046 1.3669 0.5403 2482TIP3 OH264019 0.067 4.052 1.416 0.0416 0.4035 -0.3331 2482TIP3 H164020 0.071 3.971 1.467 0.1590 -0.1683 -1.2496 2482TIP3 H264021 -0.014 4.045 1.366 0.6451 0.3218 -1.3041 2483TIP3 OH264022 3.977 8.070 11.421 0.3883 0.0084 -0.4248 2483TIP3 H164023 3.891 8.039 11.395 0.2437 -0.8767 1.0139 2483TIP3 H264024 4.038 8.003 11.388 0.6274 0.9625 -2.0205 2484TIP3 OH264025 1.828 0.553 8.654 -0.2621 -0.1803 -0.5300 2484TIP3 H164026 1.761 0.515 8.597 -1.9417 -0.6146 1.5914 2484TIP3 H264027 1.898 0.487 8.657 -1.2648 -1.2510 -0.1838 2485TIP3 OH264028 5.655 4.750 9.011 -0.2660 0.0471 -0.7179 2485TIP3 H164029 5.580 4.801 9.042 -0.7421 -1.3405 0.5421 2485TIP3 H264030 5.730 4.808 9.023 -0.9598 0.9773 -0.7228 2486TIP3 OH264031 4.275 9.124 0.919 0.3693 0.0741 0.0689 2486TIP3 H164032 4.202 9.093 0.865 -0.6608 2.1524 0.1866 2486TIP3 H264033 4.266 9.075 1.001 -0.9605 0.3772 0.1225 2487TIP3 OH264034 0.051 1.993 10.376 -0.1081 0.2422 0.1703 2487TIP3 H164035 0.031 1.972 10.467 -1.0350 -0.2765 -0.1424 2487TIP3 H264036 0.105 2.072 10.381 -1.6837 1.3048 1.0967 2488TIP3 OH264037 3.883 4.876 10.944 -0.1975 0.6927 -0.1660 2488TIP3 H164038 3.828 4.810 10.984 -0.4223 0.4153 -0.9256 2488TIP3 H264039 3.905 4.841 10.857 1.5802 0.5646 0.3008 2489TIP3 OH264040 5.382 0.840 12.039 0.6765 0.1920 0.4130 2489TIP3 H164041 5.300 0.880 12.068 0.3166 0.2232 -0.6238 2489TIP3 H264042 5.380 0.752 12.079 -1.1945 -0.8617 -1.7668 2490TIP3 OH264043 3.268 4.818 13.126 -0.0154 0.1502 -0.5615 2490TIP3 H164044 3.175 4.843 13.127 0.4353 1.9150 -0.0415 2490TIP3 H264045 3.311 4.885 13.073 1.0195 -0.5037 -0.5832 2491TIP3 OH264046 5.420 11.277 10.006 -0.4150 0.3909 -0.4483 2491TIP3 H164047 5.340 11.237 10.040 -0.1057 -0.6845 -0.9457 2491TIP3 H264048 5.474 11.292 10.084 -0.4102 -0.4655 -0.2755 2492TIP3 OH264049 3.226 9.071 10.156 -0.0324 0.7649 -0.4529 2492TIP3 H164050 3.185 9.115 10.082 -0.6203 3.2204 1.2394 2492TIP3 H264051 3.275 8.998 10.116 -1.8709 0.7983 -3.0194 2493TIP3 OH264052 10.041 10.446 1.629 -0.2477 0.5841 0.0353 2493TIP3 H164053 10.013 10.511 1.565 0.1490 1.4159 0.6796 2493TIP3 H264054 9.963 10.392 1.645 0.4646 -1.8589 -3.6113 2494TIP3 OH264055 5.148 10.471 1.676 -0.2833 -0.2913 -0.0286 2494TIP3 H164056 5.230 10.520 1.687 1.2245 -2.4903 -0.6989 2494TIP3 H264057 5.096 10.525 1.617 0.4476 1.4116 0.8176 2495TIP3 OH264058 4.059 10.965 10.822 -0.0408 -0.2848 -0.3729 2495TIP3 H164059 3.979 10.987 10.870 0.7923 0.5926 0.6731 2495TIP3 H264060 4.094 11.050 10.795 1.3188 -0.5471 0.5054 2496TIP3 OH264061 4.906 4.355 1.744 0.5435 0.1009 0.0027 2496TIP3 H164062 4.934 4.302 1.819 -0.8145 0.9369 1.1438 2496TIP3 H264063 4.846 4.298 1.695 -0.3319 0.3104 0.8132 2497TIP3 OH264064 4.622 2.306 13.030 0.2228 -0.2729 -0.5529 2497TIP3 H164065 4.605 2.241 13.098 1.3948 -0.5183 -0.4763 2497TIP3 H264066 4.545 2.301 12.973 -0.4786 -0.5092 0.3899 2498TIP3 OH264067 6.996 11.215 9.900 -0.0828 0.4509 0.2051 2498TIP3 H164068 6.971 11.302 9.868 -2.7544 -0.3339 -0.1034 2498TIP3 H264069 6.963 11.213 9.990 -0.4363 -0.3604 0.0645 2499TIP3 OH264070 0.180 8.901 10.662 -0.0509 0.4494 -0.0807 2499TIP3 H164071 0.140 8.959 10.597 -3.8115 0.5544 2.0570 2499TIP3 H264072 0.256 8.950 10.695 -0.0265 1.7818 -1.9908 2500TIP3 OH264073 4.997 5.676 10.617 -0.0847 -0.2285 -0.0575 2500TIP3 H164074 4.980 5.709 10.529 -2.2048 1.0966 0.7530 2500TIP3 H264075 5.009 5.755 10.670 -0.6218 -0.9109 1.1224 2501TIP3 OH264076 3.406 10.935 12.617 0.7328 -0.0398 -0.2444 2501TIP3 H164077 3.468 10.967 12.551 2.7109 -1.9275 0.5456 2501TIP3 H264078 3.450 10.951 12.701 -0.0020 -1.1035 0.3709 2502TIP3 OH264079 8.474 1.988 12.444 -0.2177 -0.4966 0.0182 2502TIP3 H164080 8.501 1.946 12.526 0.3665 -0.1143 0.0262 2502TIP3 H264081 8.401 2.044 12.469 0.6368 0.4356 0.4860 2503TIP3 OH264082 2.100 5.947 12.499 -0.3565 -0.1956 0.3392 2503TIP3 H164083 2.130 5.957 12.409 -0.6150 1.0064 0.3788 2503TIP3 H264084 2.179 5.931 12.549 0.5529 4.0477 0.6230 2504TIP3 OH264085 6.398 1.608 9.639 0.4074 -0.6498 -0.3250 2504TIP3 H164086 6.392 1.602 9.734 0.5870 -0.0709 -0.2697 2504TIP3 H264087 6.492 1.604 9.620 0.3544 -1.0849 -0.5047 2505TIP3 OH264088 2.822 4.542 9.186 -0.0051 -0.4171 -0.0744 2505TIP3 H164089 2.765 4.509 9.116 2.2610 -1.6851 -1.4412 2505TIP3 H264090 2.907 4.555 9.143 1.0090 0.5029 2.0773 2506TIP3 OH264091 1.882 4.230 11.146 -0.1342 0.0308 -0.0527 2506TIP3 H164092 1.914 4.168 11.081 0.2104 1.1786 -0.9970 2506TIP3 H264093 1.803 4.188 11.182 0.2616 -1.0819 -0.4369 2507TIP3 OH264094 1.747 0.688 11.364 0.3249 -0.0631 -0.9440 2507TIP3 H164095 1.727 0.653 11.277 -1.2637 1.0547 -1.0598 2507TIP3 H264096 1.801 0.765 11.348 -0.7900 0.7185 -1.0185 2508TIP3 OH264097 2.233 4.591 12.017 0.2293 -0.3589 0.1712 2508TIP3 H164098 2.227 4.497 12.034 1.9541 -0.5412 -0.0964 2508TIP3 H264099 2.167 4.606 11.948 -2.5467 -0.6672 2.5590 2509TIP3 OH264100 2.547 3.873 11.210 -0.1191 -0.2892 -0.5049 2509TIP3 H164101 2.621 3.875 11.271 0.6165 0.0641 -1.3879 2509TIP3 H264102 2.474 3.839 11.262 0.2527 0.8563 0.8182 2510TIP3 OH264103 8.288 9.126 1.299 -0.2315 -0.3790 0.1527 2510TIP3 H164104 8.363 9.069 1.313 -0.8840 -1.6792 -1.2770 2510TIP3 H264105 8.321 9.214 1.315 2.1439 -0.7145 -2.1607 2511TIP3 OH264106 5.754 3.433 2.121 0.4549 0.3579 0.6049 2511TIP3 H164107 5.831 3.452 2.068 -0.5721 -0.1219 -1.1473 2511TIP3 H264108 5.686 3.491 2.085 -0.4948 -0.5921 0.8120 2512TIP3 OH264109 0.576 7.292 12.011 0.2099 0.2939 0.0523 2512TIP3 H164110 0.567 7.203 12.045 0.0259 0.9865 1.8955 2512TIP3 H264111 0.669 7.299 11.986 0.1909 -0.4459 -0.2407 2513TIP3 OH264112 3.042 3.363 2.161 0.2653 0.9470 0.8268 2513TIP3 H164113 3.010 3.349 2.250 4.3904 -2.3293 2.1868 2513TIP3 H264114 3.109 3.431 2.170 0.4248 0.8908 0.1289 2514TIP3 OH264115 1.175 8.149 10.695 0.0027 0.9155 0.5249 2514TIP3 H164116 1.117 8.225 10.700 -1.3116 -0.0875 1.1508 2514TIP3 H264117 1.215 8.143 10.781 1.4942 1.9196 -0.0678 2515TIP3 OH264118 8.415 9.592 13.412 0.1495 -0.1486 0.7094 2515TIP3 H164119 8.335 9.581 13.463 0.2861 0.2805 1.0286 2515TIP3 H264120 8.479 9.626 13.475 0.8708 -1.4235 0.7025 2516TIP3 OH264121 9.737 6.328 10.141 -0.0474 -0.4187 -0.0236 2516TIP3 H164122 9.766 6.249 10.094 -0.2277 -0.8311 0.5460 2516TIP3 H264123 9.676 6.296 10.206 -1.9241 0.4544 -1.2640 2517TIP3 OH264124 11.473 1.435 9.960 -0.3928 -0.0130 -0.0744 2517TIP3 H164125 11.505 1.363 9.906 -1.4984 0.3413 -1.2479 2517TIP3 H264126 11.552 1.481 9.990 0.2523 -0.5930 -0.8712 2518TIP3 OH264127 9.831 4.133 10.409 0.7388 0.1197 -0.2134 2518TIP3 H164128 9.926 4.143 10.403 0.7135 0.3307 -0.2766 2518TIP3 H264129 9.813 4.128 10.503 0.6844 1.3935 -0.1395 2519TIP3 OH264130 4.950 6.464 9.805 -0.2877 -0.2534 0.3352 2519TIP3 H164131 4.994 6.538 9.847 -1.1132 0.5912 -0.2390 2519TIP3 H264132 4.927 6.497 9.718 -3.4671 -0.0463 1.1315 2520TIP3 OH264133 11.490 4.492 9.885 -0.1740 0.0656 0.4084 2520TIP3 H164134 11.424 4.440 9.932 1.5913 -0.8664 2.0119 2520TIP3 H264135 11.526 4.550 9.952 2.1530 -1.0226 0.1877 2521TIP3 OH264136 4.437 5.197 9.672 -0.1221 -0.1161 0.0643 2521TIP3 H164137 4.376 5.214 9.599 0.7108 -1.2203 -0.9158 2521TIP3 H264138 4.388 5.223 9.750 -1.4619 0.0260 -0.7911 2522TIP3 OH264139 1.521 9.563 10.388 -0.5910 -0.5283 -0.4687 2522TIP3 H164140 1.462 9.610 10.448 2.0706 0.8825 1.2447 2522TIP3 H264141 1.518 9.472 10.419 0.0265 0.0076 1.2908 2523TIP3 OH264142 4.009 3.439 9.289 -0.3521 0.1701 0.3780 2523TIP3 H164143 3.978 3.499 9.222 0.2922 -0.8118 -0.8356 2523TIP3 H264144 4.029 3.358 9.242 0.9300 -0.2698 1.6078 2524TIP3 OH264145 0.599 2.168 9.100 0.1977 0.4465 0.0837 2524TIP3 H164146 0.524 2.228 9.100 -0.1254 0.0566 -0.4487 2524TIP3 H264147 0.560 2.082 9.116 0.2519 -0.0679 -2.2041 2525TIP3 OH264148 3.020 6.219 9.767 -0.1072 0.0407 0.5272 2525TIP3 H164149 2.988 6.298 9.724 0.6210 0.5881 0.9779 2525TIP3 H264150 3.115 6.222 9.755 -0.0906 -0.9010 0.3274 2526TIP3 OH264151 6.234 1.697 9.858 -0.1741 0.3210 0.0424 2526TIP3 H164152 6.143 1.674 9.872 -0.4628 -0.0456 -2.0154 2526TIP3 H264153 6.244 1.698 9.762 1.7715 1.1562 0.1958 2527TIP3 OH264154 7.881 4.273 10.162 -0.0996 0.4186 -0.1778 2527TIP3 H164155 7.787 4.278 10.180 -0.2295 0.5196 -0.8607 2527TIP3 H264156 7.917 4.355 10.196 -0.3384 0.6091 -0.3830 2528TIP3 OH264157 0.657 2.420 0.481 0.0163 -0.1468 -0.2507 2528TIP3 H164158 0.622 2.410 0.570 -1.2282 0.4075 -0.6505 2528TIP3 H264159 0.624 2.344 0.433 -1.8999 1.0664 -0.9826 2529TIP3 OH264160 2.778 0.547 10.751 -0.3761 -0.0537 -0.3024 2529TIP3 H164161 2.764 0.554 10.657 2.6209 -0.8595 -0.8963 2529TIP3 H264162 2.766 0.636 10.784 -0.0808 0.5094 -1.6715 2530TIP3 OH264163 2.784 3.391 11.361 -0.5149 0.0959 0.5000 2530TIP3 H164164 2.717 3.459 11.350 1.4336 1.8761 -1.1440 2530TIP3 H264165 2.799 3.357 11.273 -0.4493 -1.5299 1.1044 2531TIP3 OH264166 2.314 3.064 12.262 0.1866 -0.1532 0.5295 2531TIP3 H164167 2.330 2.971 12.276 0.2198 -0.0246 1.4308 2531TIP3 H264168 2.367 3.087 12.186 0.2654 -0.8471 0.3749 2532TIP3 OH264169 8.754 1.327 10.953 0.7915 -0.2822 -0.2999 2532TIP3 H164170 8.780 1.236 10.948 2.4111 0.1896 -1.1691 2532TIP3 H264171 8.803 1.370 10.883 -0.9577 1.0339 -0.7946 2533TIP3 OH264172 5.198 2.792 8.324 0.2287 -0.1229 0.4942 2533TIP3 H164173 5.144 2.825 8.252 1.1651 0.8870 0.2116 2533TIP3 H264174 5.137 2.746 8.381 -0.4230 -1.7324 -1.3690 2534TIP3 OH264175 3.888 5.357 9.021 -0.3556 -0.1888 -0.7293 2534TIP3 H164176 3.942 5.419 8.972 -0.0540 0.0724 -0.0869 2534TIP3 H264177 3.800 5.366 8.983 -0.2753 0.5054 -0.7672 2535TIP3 OH264178 7.338 0.407 13.394 0.0358 -0.1250 0.1842 2535TIP3 H164179 7.400 0.353 13.443 -0.6862 -0.1816 1.0638 2535TIP3 H264180 7.337 0.491 13.439 1.4479 0.8064 -1.4173 2536TIP3 OH264181 1.770 11.288 13.373 0.5601 0.0833 -0.2544 2536TIP3 H164182 1.788 11.345 13.298 -1.6454 -0.8489 -1.5851 2536TIP3 H264183 1.705 11.335 13.424 1.5352 0.3943 0.7572 2537TIP3 OH264184 2.305 4.030 3.883 -0.2760 -0.2167 -0.3771 2537TIP3 H164185 2.301 4.022 3.788 -0.7502 -0.2939 -0.3507 2537TIP3 H264186 2.222 3.995 3.914 -0.2945 0.1920 0.0422 2538TIP3 OH264187 2.971 2.502 0.376 -0.1503 0.4459 -0.4092 2538TIP3 H164188 3.025 2.450 0.435 1.1445 -0.2308 -2.1105 2538TIP3 H264189 2.886 2.458 0.377 0.3814 -0.6222 -0.3924 2539TIP3 OH264190 5.512 3.724 9.935 -0.1237 0.3890 0.3556 2539TIP3 H164191 5.421 3.695 9.923 -0.5045 2.0476 -1.1515 2539TIP3 H264192 5.546 3.668 10.004 -1.6424 -1.6820 -0.4944 2540TIP3 OH264193 4.973 10.239 4.352 0.0389 0.1061 0.1208 2540TIP3 H164194 5.031 10.312 4.374 -1.0911 0.4450 2.2160 2540TIP3 H264195 4.915 10.273 4.284 -0.0126 0.9133 0.5658 2541TIP3 OH264196 3.643 2.996 9.617 -0.2073 -0.1283 0.0903 2541TIP3 H164197 3.556 2.960 9.632 -0.6607 0.2118 -1.5474 2541TIP3 H264198 3.628 3.085 9.586 0.5990 -0.5348 -1.6517 2542TIP3 OH264199 6.220 1.664 10.356 0.3585 0.7878 -0.1187 2542TIP3 H164200 6.202 1.585 10.305 1.8657 1.3735 -1.6869 2542TIP3 H264201 6.190 1.735 10.300 1.9792 1.4448 -0.2186 2543TIP3 OH264202 4.615 2.497 10.162 0.0124 -0.1914 -0.2282 2543TIP3 H164203 4.666 2.416 10.157 -0.5211 -0.5236 -0.3953 2543TIP3 H264204 4.536 2.478 10.112 0.5578 0.9552 -1.5736 2544TIP3 OH264205 9.049 6.811 3.923 -0.3492 0.2136 -0.0957 2544TIP3 H164206 9.014 6.724 3.944 -1.1005 0.0490 -1.8289 2544TIP3 H264207 9.139 6.795 3.895 -0.7436 -0.1501 -1.2183 2545TIP3 OH264208 6.831 2.838 0.133 0.0801 0.0945 -0.1489 2545TIP3 H164209 6.805 2.841 0.225 0.8043 -1.4675 0.1251 2545TIP3 H264210 6.802 2.923 0.098 -2.1304 -0.1175 0.9716 2546TIP3 OH264211 9.551 3.919 12.591 0.2958 -0.3386 -0.0458 2546TIP3 H164212 9.491 3.991 12.569 -2.5411 -2.3321 0.6398 2546TIP3 H264213 9.501 3.840 12.573 1.9940 -2.1610 2.5959 2547TIP3 OH264214 1.718 2.946 2.635 0.0609 -0.3042 0.3569 2547TIP3 H164215 1.703 2.890 2.560 -3.7717 1.0040 -0.0765 2547TIP3 H264216 1.674 2.902 2.708 -2.1124 1.4457 0.2313 2548TIP3 OH264217 5.288 2.152 12.476 -0.1407 -0.0073 0.1118 2548TIP3 H164218 5.371 2.113 12.449 1.5531 1.6698 2.4233 2548TIP3 H264219 5.299 2.246 12.460 -1.5892 0.2528 0.4748 2549TIP3 OH264220 5.376 1.350 9.645 -0.9214 0.2953 -0.0400 2549TIP3 H164221 5.455 1.296 9.652 -0.9155 0.3896 0.6797 2549TIP3 H264222 5.407 1.440 9.659 -0.9476 0.4931 -1.1317 2550TIP3 OH264223 1.665 1.378 10.517 -0.3286 -0.0044 0.1471 2550TIP3 H164224 1.605 1.430 10.464 -1.4437 -0.6960 0.7038 2550TIP3 H264225 1.724 1.443 10.556 -1.5172 0.8443 0.6163 2551TIP3 OH264226 3.646 0.358 0.012 0.4571 0.2246 0.2489 2551TIP3 H164227 3.726 0.409 0.026 0.7386 -0.1609 0.0817 2551TIP3 H264228 3.591 0.377 0.087 0.3861 1.0968 -0.0123 2552TIP3 OH264229 5.348 2.001 11.710 -0.0366 -0.0886 -0.0127 2552TIP3 H164230 5.355 2.095 11.726 -0.6564 0.2241 -1.4966 2552TIP3 H264231 5.267 1.975 11.753 0.8276 -0.2507 1.6089 2553TIP3 OH264232 5.758 3.559 8.892 0.0073 -0.4235 -0.5744 2553TIP3 H164233 5.850 3.536 8.880 0.2440 0.8560 -1.3781 2553TIP3 H264234 5.749 3.645 8.851 -1.5072 -0.4399 -0.3337 2554TIP3 OH264235 6.775 2.845 12.259 -0.4255 -0.0443 0.0987 2554TIP3 H164236 6.816 2.880 12.180 -2.3200 -0.0877 -0.9462 2554TIP3 H264237 6.796 2.751 12.258 -0.2468 -0.0007 -0.2202 2555TIP3 OH264238 1.761 2.287 12.832 -0.9216 -0.1687 -0.4354 2555TIP3 H164239 1.715 2.369 12.850 -0.7787 0.3795 -2.3831 2555TIP3 H264240 1.692 2.223 12.817 -1.0339 -0.4575 1.1486 2556TIP3 OH264241 11.026 1.574 11.576 -0.2399 0.2317 0.1828 2556TIP3 H164242 10.957 1.509 11.567 -1.0213 1.0937 -0.1112 2556TIP3 H264243 11.012 1.612 11.663 0.7608 -0.5897 0.7307 2557TIP3 OH264244 6.524 3.311 12.407 -0.6067 0.1253 0.8428 2557TIP3 H164245 6.591 3.350 12.464 0.5011 -1.9410 1.0365 2557TIP3 H264246 6.447 3.367 12.419 0.4914 1.4428 2.1134 2558TIP3 OH264247 10.019 6.752 11.023 0.2468 0.4559 -0.0286 2558TIP3 H164248 9.998 6.678 11.079 -0.8619 -0.0462 -1.0502 2558TIP3 H264249 9.946 6.756 10.960 -1.3134 4.1859 1.7112 2559TIP3 OH264250 8.853 4.881 12.487 0.0669 -0.0221 -0.2204 2559TIP3 H164251 8.876 4.861 12.578 -0.0228 1.9894 0.3053 2559TIP3 H264252 8.892 4.967 12.471 -3.2821 1.5609 -0.7021 2560TIP3 OH264253 7.025 1.312 10.158 0.8611 -0.2002 0.2012 2560TIP3 H164254 6.977 1.230 10.146 -0.2610 0.3378 0.8105 2560TIP3 H264255 7.053 1.310 10.249 1.5046 -0.2447 0.0068 2561TIP3 OH264256 1.662 8.658 13.576 -0.5042 0.0766 0.2087 2561TIP3 H164257 1.639 8.565 13.577 -0.7271 0.0547 -2.0169 2561TIP3 H264258 1.722 8.667 13.502 0.9056 1.4194 1.4702 2562TIP3 OH264259 7.247 10.181 9.609 0.4382 0.0236 -0.2723 2562TIP3 H164260 7.191 10.145 9.539 -1.8580 1.6161 0.6124 2562TIP3 H264261 7.229 10.125 9.684 1.1143 -0.2873 -0.3412 2563TIP3 OH264262 5.803 6.487 8.753 -0.1628 0.0842 -0.2870 2563TIP3 H164263 5.802 6.560 8.691 0.9821 0.4177 0.0528 2563TIP3 H264264 5.731 6.505 8.813 0.1593 0.9976 -0.1543 2564TIP3 OH264265 6.613 3.155 8.298 -0.5966 -0.1528 0.0770 2564TIP3 H164266 6.525 3.188 8.278 -0.8819 -1.3014 -0.6685 2564TIP3 H264267 6.661 3.232 8.327 -1.4158 0.7941 -0.9722 2565TIP3 OH264268 7.574 1.445 12.642 -0.0084 0.4102 -0.1976 2565TIP3 H164269 7.652 1.413 12.688 -0.1056 -1.4285 -1.2128 2565TIP3 H264270 7.562 1.535 12.674 1.8831 0.3590 0.7798 2566TIP3 OH264271 7.689 4.423 8.103 -0.2229 0.6454 -0.3154 2566TIP3 H164272 7.717 4.499 8.155 2.7080 -1.0305 0.7756 2566TIP3 H264273 7.728 4.437 8.017 1.5240 -0.1701 0.2865 2567TIP3 OH264274 4.817 4.455 9.159 -0.0674 0.3105 0.0590 2567TIP3 H164275 4.868 4.536 9.153 -0.2744 0.5838 1.6280 2567TIP3 H264276 4.764 4.455 9.080 1.0579 0.9190 -0.7291 2568TIP3 OH264277 5.791 5.583 1.024 -0.3489 -0.2724 0.0418 2568TIP3 H164278 5.708 5.535 1.018 -0.3184 -0.2328 -0.8135 2568TIP3 H264279 5.802 5.600 1.117 -1.9220 0.7808 0.0830 2569TIP3 OH264280 1.898 9.311 10.957 -0.2674 0.8902 0.1268 2569TIP3 H164281 1.943 9.386 10.997 -0.3355 1.1837 -0.3380 2569TIP3 H264282 1.849 9.271 11.029 2.1925 -0.5810 1.1274 2570TIP3 OH264283 0.614 4.646 11.618 0.3967 0.0441 0.7285 2570TIP3 H164284 0.682 4.579 11.611 0.0175 -0.4570 1.7550 2570TIP3 H264285 0.633 4.706 11.546 1.8752 -0.1384 0.9319 2571TIP3 OH264286 6.359 4.619 9.508 0.3837 0.6604 -0.6752 2571TIP3 H164287 6.390 4.618 9.598 -0.5222 0.4531 -0.3603 2571TIP3 H264288 6.272 4.659 9.512 0.5335 1.1066 -1.5243 2572TIP3 OH264289 5.159 3.665 9.761 -0.8936 0.3720 0.6561 2572TIP3 H164290 5.155 3.612 9.682 -1.6915 0.4086 0.6653 2572TIP3 H264291 5.144 3.603 9.832 -0.0305 0.3126 0.8042 2573TIP3 OH264292 9.227 1.210 1.394 -0.2753 -0.1679 0.2762 2573TIP3 H164293 9.305 1.169 1.355 -0.7123 0.5800 -1.4796 2573TIP3 H264294 9.242 1.304 1.383 -1.0739 0.0086 0.6337 2574TIP3 OH264295 9.601 10.140 9.695 -0.0251 0.3118 -0.3112 2574TIP3 H164296 9.600 10.155 9.789 -0.2311 2.7348 -0.6367 2574TIP3 H264297 9.678 10.085 9.680 1.6362 2.1570 1.0080 2575TIP3 OH264298 5.558 2.928 9.989 -0.0886 0.4111 -0.4929 2575TIP3 H164299 5.612 2.850 10.001 2.0099 1.8084 -0.3056 2575TIP3 H264300 5.482 2.914 10.045 2.5053 0.4753 3.4625 2576TIP3 OH264301 9.044 2.865 9.115 -0.7152 0.0233 0.9177 2576TIP3 H164302 9.000 2.944 9.084 -3.5922 -1.0395 1.9713 2576TIP3 H264303 9.136 2.877 9.088 -0.9876 3.6699 1.0588 2577TIP3 OH264304 6.799 7.654 10.850 -0.0574 0.2435 0.4245 2577TIP3 H164305 6.704 7.650 10.861 0.0380 0.2343 1.4121 2577TIP3 H264306 6.813 7.717 10.780 -0.7201 2.8802 2.4758 2578TIP3 OH264307 7.089 8.265 9.613 0.4029 -0.4300 0.6791 2578TIP3 H164308 7.014 8.249 9.671 -1.6326 -0.3913 -1.7682 2578TIP3 H264309 7.067 8.219 9.532 4.0311 -2.1744 0.4767 2579TIP3 OH264310 1.802 10.552 10.588 0.0631 -0.2047 -0.1303 2579TIP3 H164311 1.896 10.534 10.586 0.2409 0.3763 1.4316 2579TIP3 H264312 1.767 10.492 10.654 -0.4005 0.6142 0.3944 2580TIP3 OH264313 3.801 1.325 9.338 0.0961 0.3516 -0.3273 2580TIP3 H164314 3.717 1.363 9.362 0.4240 0.5672 0.5046 2580TIP3 H264315 3.855 1.334 9.416 1.6399 2.3067 -1.5187 2581TIP3 OH264316 7.928 9.912 11.161 -0.0771 0.3938 0.0020 2581TIP3 H164317 7.940 9.974 11.233 -0.3508 1.1500 -0.5939 2581TIP3 H264318 7.883 9.962 11.093 -0.6729 -0.5696 -0.3393 2582TIP3 OH264319 7.877 1.190 8.890 -0.1965 0.6885 -0.0209 2582TIP3 H164320 7.833 1.108 8.865 -1.5659 1.9309 -1.9476 2582TIP3 H264321 7.937 1.208 8.818 -0.3119 1.6768 0.1162 2583TIP3 OH264322 6.233 2.826 9.922 -0.7029 0.2197 -0.0183 2583TIP3 H164323 6.248 2.916 9.894 -1.6117 0.5646 0.5280 2583TIP3 H264324 6.159 2.797 9.869 -1.8333 0.5638 1.3078 2584TIP3 OH264325 6.800 4.477 11.296 -0.5109 -0.4577 0.3213 2584TIP3 H164326 6.783 4.519 11.211 -0.3588 -0.2144 0.4107 2584TIP3 H264327 6.716 4.478 11.341 -0.3087 0.6069 0.7032 2585TIP3 OH264328 10.852 2.003 10.010 -0.9738 -0.3400 -0.6484 2585TIP3 H164329 10.769 1.954 10.012 -0.2404 -1.7752 -2.1706 2585TIP3 H264330 10.916 1.943 10.048 -0.3338 0.1014 -1.0134 2586TIP3 OH264331 8.727 4.508 12.448 0.4654 0.1405 0.0940 2586TIP3 H164332 8.734 4.503 12.353 2.7646 0.3784 0.2074 2586TIP3 H264333 8.642 4.550 12.464 0.0681 0.1424 -1.8239 2587TIP3 OH264334 0.386 1.284 12.849 0.3111 -0.1435 -0.4261 2587TIP3 H164335 0.460 1.316 12.799 2.1510 -1.5531 1.2200 2587TIP3 H264336 0.361 1.357 12.906 0.8393 0.1369 -0.5545 2588TIP3 OH264337 5.992 9.736 13.308 0.1645 0.1938 0.3855 2588TIP3 H164338 5.917 9.676 13.299 1.2822 -0.9769 -2.6655 2588TIP3 H264339 5.985 9.794 13.232 2.5027 -0.2040 -0.2024 2589TIP3 OH264340 1.213 10.578 10.132 -0.2688 -0.1499 -0.4891 2589TIP3 H164341 1.231 10.634 10.057 -0.8062 0.8428 0.0948 2589TIP3 H264342 1.183 10.638 10.200 1.3054 -0.8596 0.9088 2590TIP3 OH264343 9.369 9.774 12.468 -0.7448 0.6108 -0.1800 2590TIP3 H164344 9.450 9.786 12.417 -1.2529 -0.5068 -1.3116 2590TIP3 H264345 9.311 9.844 12.439 -1.8797 -1.2982 -3.0002 2591TIP3 OH264346 1.495 11.144 2.425 0.0428 0.1591 -0.0155 2591TIP3 H164347 1.479 11.066 2.479 -1.3871 0.7672 0.4882 2591TIP3 H264348 1.430 11.208 2.455 -1.0783 0.3999 -2.7051 2592TIP3 OH264349 2.445 3.781 9.939 0.1204 0.0140 -0.0299 2592TIP3 H164350 2.428 3.829 10.020 0.1970 -0.8700 0.5185 2592TIP3 H264351 2.476 3.696 9.967 2.8313 0.5797 -0.9899 2593TIP3 OH264352 3.210 0.200 0.702 -0.9016 0.1439 -0.1534 2593TIP3 H164353 3.268 0.249 0.644 0.4297 0.1328 1.1376 2593TIP3 H264354 3.128 0.250 0.701 0.4107 2.4800 1.1674 2594TIP3 OH264355 7.750 1.208 12.503 -0.2977 0.1542 -0.2668 2594TIP3 H164356 7.730 1.288 12.551 -1.5856 0.0879 -0.6599 2594TIP3 H264357 7.665 1.179 12.469 0.3253 -0.7501 -1.0899 2595TIP3 OH264358 7.865 4.026 10.593 0.4868 -0.3089 -0.2074 2595TIP3 H164359 7.879 3.935 10.621 -5.1103 -1.3639 0.4636 2595TIP3 H264360 7.846 4.072 10.675 -0.8600 0.3479 -0.8639 2596TIP3 OH264361 0.664 10.782 2.145 0.3130 -0.0481 -0.1656 2596TIP3 H164362 0.636 10.693 2.167 -0.5599 -0.0623 -1.2099 2596TIP3 H264363 0.635 10.835 2.219 1.1601 -0.6689 0.6361 2597TIP3 OH264364 0.220 0.906 1.416 -0.2494 -0.0217 0.4970 2597TIP3 H164365 0.153 0.903 1.485 -0.1028 -2.3317 0.6104 2597TIP3 H264366 0.264 0.821 1.421 0.9175 0.4144 -1.3350 2598TIP3 OH264367 7.649 4.869 8.317 0.4027 0.1994 -0.3016 2598TIP3 H164368 7.702 4.948 8.325 1.0978 -0.3274 0.4269 2598TIP3 H264369 7.573 4.885 8.372 0.0859 0.7161 -0.8739 2599TIP3 OH264370 9.730 4.655 12.734 -0.2012 -0.0426 -0.5555 2599TIP3 H164371 9.669 4.699 12.795 0.0207 -1.2764 0.6039 2599TIP3 H264372 9.674 4.625 12.663 -0.8937 -0.7084 0.2444 2600TIP3 OH264373 3.361 4.056 8.964 0.4739 0.2403 -0.0638 2600TIP3 H164374 3.380 4.127 8.903 -1.9374 2.2020 1.3017 2600TIP3 H264375 3.444 4.040 9.009 1.3292 1.4389 -1.1429 2601TIP3 OH264376 9.569 1.691 13.456 0.7261 0.4107 -0.1913 2601TIP3 H164377 9.583 1.768 13.511 -0.5898 1.6270 -1.4733 2601TIP3 H264378 9.557 1.619 13.518 0.8423 1.4396 1.0667 2602TIP3 OH264379 8.784 1.923 11.494 0.1029 -0.2984 0.3844 2602TIP3 H164380 8.732 1.851 11.527 0.0687 -0.2711 0.3902 2602TIP3 H264381 8.753 2.000 11.541 0.1610 -0.2850 0.4016 2603TIP3 OH264382 5.787 1.241 8.820 -1.0932 -0.3492 -0.2894 2603TIP3 H164383 5.759 1.267 8.733 0.8963 -1.6640 -1.3956 2603TIP3 H264384 5.744 1.156 8.835 -0.9570 -0.4124 -0.2521 2604TIP3 OH264385 10.422 1.779 0.046 0.1993 0.1833 -0.5349 2604TIP3 H164386 10.335 1.740 0.037 0.2721 -0.3346 0.8371 2604TIP3 H264387 10.405 1.873 0.052 -0.4691 -0.0288 1.6310 2605TIP3 OH264388 6.504 4.413 11.831 -0.0770 1.2301 -0.4751 2605TIP3 H164389 6.436 4.480 11.833 -0.3510 0.9657 1.4876 2605TIP3 H264390 6.523 4.395 11.924 1.0005 -0.3807 -0.9551 2606TIP3 OH264391 9.401 4.887 12.445 -0.0792 -0.3920 0.1748 2606TIP3 H164392 9.410 4.958 12.381 -0.2386 -1.0782 -0.6310 2606TIP3 H264393 9.488 4.879 12.484 -0.1705 0.5302 0.5899 2607TIP3 OH264394 2.365 3.065 3.127 -0.3472 0.5667 0.0112 2607TIP3 H164395 2.420 3.122 3.180 1.3069 -1.7111 0.8851 2607TIP3 H264396 2.275 3.093 3.146 0.3868 2.5248 0.7372 2608TIP3 OH264397 4.571 4.475 10.087 -0.1792 0.6885 -0.1697 2608TIP3 H164398 4.490 4.433 10.061 -0.4179 1.9389 -1.5961 2608TIP3 H264399 4.557 4.568 10.069 0.8574 1.2129 1.4411 2609TIP3 OH264400 7.588 11.280 8.846 -0.4165 -0.5740 0.0037 2609TIP3 H164401 7.612 11.328 8.925 0.6949 -2.2680 0.7398 2609TIP3 H264402 7.519 11.334 8.806 0.2034 1.1958 1.1869 2610TIP3 OH264403 10.548 11.437 8.331 -0.8076 0.4735 -0.3661 2610TIP3 H164404 10.539 11.514 8.387 1.4366 -0.4426 1.4105 2610TIP3 H264405 10.476 11.380 8.358 0.8078 -0.3912 2.4941 2611TIP3 OH264406 7.353 8.553 12.978 0.0862 0.1030 0.0938 2611TIP3 H164407 7.356 8.615 12.905 -0.0805 -0.8766 -0.7736 2611TIP3 H264408 7.336 8.468 12.937 1.3028 -0.6973 1.1373 2612TIP3 OH264409 4.135 5.401 11.509 -0.2277 -0.4807 0.0814 2612TIP3 H164410 4.076 5.333 11.542 0.1698 -1.8002 -1.7576 2612TIP3 H264411 4.088 5.483 11.522 -0.9256 -1.1341 1.9223 2613TIP3 OH264412 6.632 2.787 9.441 0.6098 0.2507 0.4532 2613TIP3 H164413 6.555 2.767 9.388 2.0100 -1.2263 -1.1622 2613TIP3 H264414 6.600 2.788 9.531 -1.4027 0.3907 -0.2209 2614TIP3 OH264415 10.155 0.910 12.592 -0.0791 -0.1786 0.0337 2614TIP3 H164416 10.217 0.894 12.521 -1.8785 0.7779 -1.8515 2614TIP3 H264417 10.200 0.971 12.650 2.1272 -2.3605 0.7953 2615TIP3 OH264418 4.225 0.027 10.404 -0.6457 -0.1651 0.1429 2615TIP3 H164419 4.218 0.110 10.452 -0.6841 -0.5984 0.9053 2615TIP3 H264420 4.288 -0.024 10.455 -1.2546 -0.9231 0.1486 2616TIP3 OH264421 10.309 3.246 11.640 0.1998 -0.3101 -0.0667 2616TIP3 H164422 10.343 3.187 11.707 0.9133 -1.5122 -1.4427 2616TIP3 H264423 10.384 3.298 11.613 0.1817 -0.6160 -0.7210 2617TIP3 OH264424 5.911 2.809 10.604 -0.5315 0.5585 -0.3680 2617TIP3 H164425 5.983 2.768 10.651 -1.0567 0.5035 0.4236 2617TIP3 H264426 5.902 2.895 10.645 -2.1422 -0.1536 0.9009 2618TIP3 OH264427 4.400 2.032 13.538 0.2970 0.3341 0.6087 2618TIP3 H164428 4.490 2.050 13.509 -0.2069 0.2188 -1.1345 2618TIP3 H264429 4.401 1.939 13.562 -0.0850 -0.6771 -2.7299 2619TIP3 OH264430 11.344 1.336 3.132 0.4772 -0.3446 -0.2966 2619TIP3 H164431 11.384 1.353 3.217 -1.1698 2.6266 0.0167 2619TIP3 H264432 11.413 1.356 3.069 0.0605 3.6675 0.2586 2620TIP3 OH264433 7.662 5.365 11.816 -0.2401 -0.2173 0.1239 2620TIP3 H164434 7.617 5.406 11.890 1.4024 2.3428 -0.1632 2620TIP3 H264435 7.683 5.277 11.846 -1.5412 0.0144 1.8632 2621TIP3 OH264436 4.339 6.168 10.776 0.1521 0.2357 -0.1940 2621TIP3 H164437 4.299 6.117 10.705 -2.5226 1.1373 0.5254 2621TIP3 H264438 4.270 6.228 10.803 1.1118 0.0422 3.0922 2622TIP3 OH264439 11.297 10.149 13.032 0.2717 0.3823 -0.0035 2622TIP3 H164440 11.332 10.237 13.041 2.1080 -0.1557 -1.2659 2622TIP3 H264441 11.204 10.157 13.055 0.4992 2.5276 0.3401 2623TIP3 OH264442 5.121 2.850 13.488 -0.1198 0.0612 0.6289 2623TIP3 H164443 5.092 2.797 13.562 -1.9105 -0.1503 -0.1826 2623TIP3 H264444 5.207 2.884 13.516 -0.1369 -1.0722 2.2389 2624TIP3 OH264445 10.946 6.261 8.240 0.3355 0.0347 -0.2229 2624TIP3 H164446 11.016 6.322 8.263 1.0214 -0.2814 -1.3913 2624TIP3 H264447 10.937 6.204 8.316 1.7147 -0.2471 -0.2492 2625TIP3 OH264448 5.581 1.712 4.738 -0.1061 0.1992 -0.1451 2625TIP3 H164449 5.552 1.710 4.647 -1.2485 -0.4711 0.2054 2625TIP3 H264450 5.676 1.723 4.734 -0.1320 0.0431 -1.4144 2626TIP3 OH264451 2.636 11.470 12.879 -0.2006 -0.5497 0.5967 2626TIP3 H164452 2.712 11.475 12.821 -1.8000 -0.3371 -1.5850 2626TIP3 H264453 2.673 11.443 12.963 2.6474 2.1848 0.4134 2627TIP3 OH264454 10.945 10.788 8.479 -0.1131 0.1269 -0.3647 2627TIP3 H164455 10.937 10.872 8.435 -1.1632 -0.5602 -1.5681 2627TIP3 H264456 10.858 10.749 8.472 0.0380 -0.5677 1.2173 2628TIP3 OH264457 9.620 5.680 10.801 -0.2281 -0.0344 -0.0627 2628TIP3 H164458 9.587 5.764 10.832 -0.7715 0.2197 -1.2566 2628TIP3 H264459 9.661 5.640 10.878 -1.1560 0.7219 0.8559 2629TIP3 OH264460 4.256 6.772 8.778 0.2107 0.0373 -0.0436 2629TIP3 H164461 4.235 6.818 8.697 0.4576 -0.4578 -0.3927 2629TIP3 H264462 4.284 6.685 8.750 -1.8639 -0.9396 0.6686 2630TIP3 OH264463 2.986 1.792 13.145 -0.3743 -0.3305 0.1294 2630TIP3 H164464 2.993 1.739 13.066 0.5796 0.7786 -0.5814 2630TIP3 H264465 3.076 1.796 13.179 -0.4673 0.6082 0.2975 2631TIP3 OH264466 3.511 3.632 12.734 -0.3323 0.6758 0.5180 2631TIP3 H164467 3.593 3.676 12.711 -0.3773 1.3968 1.7162 2631TIP3 H264468 3.451 3.655 12.663 1.0255 -1.5773 -1.5679 2632TIP3 OH264469 9.816 4.178 9.075 0.5862 0.3945 -0.1411 2632TIP3 H164470 9.783 4.113 9.013 -2.4232 0.1765 1.4887 2632TIP3 H264471 9.898 4.141 9.109 -0.6462 -2.2372 0.1918 2633TIP3 OH264472 11.132 9.449 3.672 -0.1095 -0.3681 -0.2159 2633TIP3 H164473 11.178 9.394 3.735 0.7052 -0.7991 -1.1633 2633TIP3 H264474 11.202 9.496 3.626 -0.7035 0.1264 -0.6302 2634TIP3 OH264475 4.108 1.943 8.670 -0.2448 -0.3405 -0.2532 2634TIP3 H164476 4.104 1.889 8.592 0.9466 1.5289 -1.7037 2634TIP3 H264477 4.134 1.883 8.740 2.2729 -1.4844 -2.0100 2635TIP3 OH264478 6.410 0.506 9.857 -0.4485 -0.5678 0.1245 2635TIP3 H164479 6.371 0.582 9.901 0.4716 0.6225 -1.0204 2635TIP3 H264480 6.365 0.431 9.896 -1.3169 0.5352 1.3896 2636TIP3 OH264481 8.757 8.964 10.743 -0.3577 0.0494 0.0934 2636TIP3 H164482 8.678 8.958 10.691 -1.4295 -0.9351 1.7306 2636TIP3 H264483 8.732 9.015 10.820 0.7015 0.0448 0.4651 2637TIP3 OH264484 5.868 6.509 1.419 -0.2010 -0.1012 -0.0761 2637TIP3 H164485 5.892 6.537 1.507 0.0638 -0.3458 -0.0687 2637TIP3 H264486 5.836 6.420 1.430 0.9832 -0.5843 -0.3888 2638TIP3 OH264487 6.598 1.323 11.202 -0.3213 -0.3507 0.3050 2638TIP3 H164488 6.586 1.253 11.267 0.1536 -0.6624 0.0714 2638TIP3 H264489 6.511 1.340 11.168 -0.1352 -3.0118 -1.8618 2639TIP3 OH264490 8.560 0.666 8.959 0.0669 -0.0070 0.1175 2639TIP3 H164491 8.586 0.637 8.871 1.5893 0.4366 0.3806 2639TIP3 H264492 8.643 0.675 9.006 -0.7755 -1.4694 2.0213 2640TIP3 OH264493 7.020 10.083 10.026 0.2710 -0.0923 -0.2406 2640TIP3 H164494 7.002 10.044 10.111 1.2835 0.3448 0.1909 2640TIP3 H264495 7.112 10.064 10.009 -0.1492 -0.9973 -1.6874 2641TIP3 OH264496 9.201 3.430 9.840 -0.4664 -0.3785 0.6366 2641TIP3 H164497 9.287 3.465 9.866 -0.6938 0.2902 0.4899 2641TIP3 H264498 9.195 3.347 9.888 0.5577 -0.7788 0.1162 2642TIP3 OH264499 8.284 10.161 9.800 -0.4109 0.3001 -0.0434 2642TIP3 H164500 8.204 10.213 9.806 -0.7171 -0.2166 0.5638 2642TIP3 H264501 8.255 10.077 9.765 0.1739 0.7209 -1.6153 2643TIP3 OH264502 5.480 10.654 12.577 0.2458 0.6488 0.0603 2643TIP3 H164503 5.573 10.643 12.598 -0.6226 -2.5890 3.2863 2643TIP3 H264504 5.451 10.568 12.547 -2.2569 0.6167 2.1947 2644TIP3 OH264505 3.706 1.832 2.548 0.0018 0.1387 0.1689 2644TIP3 H164506 3.800 1.817 2.535 -0.4665 -1.8027 -1.5002 2644TIP3 H264507 3.672 1.845 2.460 -1.2904 1.1329 0.7800 2645TIP3 OH264508 8.163 5.277 8.626 0.0372 -0.2180 0.1791 2645TIP3 H164509 8.168 5.205 8.689 0.6777 -0.8440 -0.5571 2645TIP3 H264510 8.147 5.355 8.679 2.3674 -0.4485 1.3359 2646TIP3 OH264511 4.700 10.022 1.441 0.1553 0.6675 0.2210 2646TIP3 H164512 4.772 9.983 1.392 0.6055 2.3959 -0.5689 2646TIP3 H264513 4.721 10.115 1.446 -1.2675 0.9735 1.3127 2647TIP3 OH264514 10.529 3.644 11.220 -0.0456 0.4007 0.5985 2647TIP3 H164515 10.561 3.731 11.244 -1.5277 0.6028 1.9711 2647TIP3 H264516 10.584 3.584 11.271 0.8647 0.5127 -0.2228 2648TIP3 OH264517 6.490 1.936 0.288 0.6201 0.1043 0.1225 2648TIP3 H164518 6.395 1.925 0.291 0.0516 3.7116 1.6475 2648TIP3 H264519 6.524 1.869 0.347 -1.2779 0.3765 1.6377 2649TIP3 OH264520 5.335 3.823 8.641 -0.3200 -0.3616 -0.4230 2649TIP3 H164521 5.369 3.897 8.591 2.3412 -0.6732 0.7315 2649TIP3 H264522 5.349 3.847 8.733 0.2247 -2.0773 -0.0180 2650TIP3 OH264523 2.690 9.465 1.771 0.5742 -0.5039 0.4783 2650TIP3 H164524 2.748 9.432 1.702 0.2744 -1.0048 0.4615 2650TIP3 H264525 2.695 9.398 1.839 -0.0443 -0.5849 0.4460 2651TIP3 OH264526 9.398 3.023 10.316 -0.1174 0.2081 0.2169 2651TIP3 H164527 9.411 3.031 10.222 -1.6675 2.5297 0.1145 2651TIP3 H264528 9.407 2.930 10.334 1.3588 -0.1459 -2.0162 2652TIP3 OH264529 8.597 3.968 0.240 -0.8822 -0.0145 -0.0378 2652TIP3 H164530 8.626 3.877 0.230 0.0524 0.4168 -1.9025 2652TIP3 H264531 8.539 3.967 0.315 1.0889 -1.6870 1.5962 2653TIP3 OH264532 6.632 9.305 1.541 -0.0581 0.3631 -0.6910 2653TIP3 H164533 6.673 9.306 1.455 -0.3393 0.6881 -0.8189 2653TIP3 H264534 6.625 9.212 1.563 1.8209 0.3034 -0.1596 2654TIP3 OH264535 9.430 1.811 12.324 0.1230 -0.6858 0.2724 2654TIP3 H164536 9.406 1.755 12.250 -1.4783 -1.4967 1.3301 2654TIP3 H264537 9.377 1.890 12.312 0.6634 -0.3595 0.0004 2655TIP3 OH264538 9.614 1.754 1.997 0.1827 0.5364 -0.2580 2655TIP3 H164539 9.643 1.800 2.075 -0.7271 -0.2172 0.5512 2655TIP3 H264540 9.519 1.765 1.996 0.1067 -0.0851 -0.8338 2656TIP3 OH264541 4.659 5.282 8.871 0.6215 0.5822 0.7123 2656TIP3 H164542 4.732 5.223 8.892 0.0337 -0.0868 0.9277 2656TIP3 H264543 4.624 5.308 8.956 -0.4918 -0.5130 0.6051 2657TIP3 OH264544 0.465 2.149 10.209 0.2505 0.3999 -0.4860 2657TIP3 H164545 0.373 2.171 10.217 -0.3603 -1.5681 -1.4202 2657TIP3 H264546 0.479 2.135 10.115 1.6243 1.0919 -0.4184 2658TIP3 OH264547 3.965 3.193 4.109 0.1202 -0.3441 -0.4065 2658TIP3 H164548 4.050 3.155 4.131 0.0819 -0.3633 -0.2887 2658TIP3 H264549 3.906 3.118 4.108 -0.0101 -0.2507 0.0985 2659TIP3 OH264550 2.894 7.104 0.644 0.2997 0.1081 -0.4581 2659TIP3 H164551 2.811 7.102 0.693 1.3042 0.7597 1.3634 2659TIP3 H264552 2.871 7.071 0.557 -2.3480 2.4055 -0.7717 2660TIP3 OH264553 4.578 11.402 13.153 0.7038 0.2888 0.0956 2660TIP3 H164554 4.555 11.386 13.061 -1.6466 -0.3101 0.7285 2660TIP3 H264555 4.548 11.492 13.169 3.2343 1.2943 -0.2726 2661TIP3 OH264556 8.922 8.370 8.654 0.6639 -0.2827 -0.5291 2661TIP3 H164557 8.868 8.337 8.582 0.9992 -0.2924 -0.7754 2661TIP3 H264558 8.859 8.414 8.712 0.4209 -0.0859 -0.9328 2662TIP3 OH264559 10.946 2.669 10.366 -0.0803 0.1822 -0.0118 2662TIP3 H164560 11.039 2.647 10.367 0.7087 3.1519 0.5590 2662TIP3 H264561 10.919 2.654 10.276 0.1402 -3.3369 0.3602 2663TIP3 OH264562 5.541 2.879 11.670 -0.1489 -0.1421 0.2620 2663TIP3 H164563 5.451 2.910 11.679 0.1910 0.6784 0.9896 2663TIP3 H264564 5.535 2.785 11.687 -0.9409 -0.1835 -0.2087 2664TIP3 OH264565 7.359 1.783 10.053 0.2648 -0.1330 -0.1724 2664TIP3 H164566 7.449 1.783 10.020 -0.2403 -0.2950 -1.6297 2664TIP3 H264567 7.350 1.700 10.099 0.5887 -0.5581 -0.8522 2665TIP3 OH264568 6.258 1.352 1.777 -0.0139 -0.1039 -0.2107 2665TIP3 H164569 6.285 1.431 1.729 0.0259 -0.1717 -0.3011 2665TIP3 H264570 6.316 1.349 1.852 -0.3793 0.2570 0.0947 2666TIP3 OH264571 5.665 -0.004 8.622 -0.1499 -0.3689 -0.3316 2666TIP3 H164572 5.668 0.092 8.628 -0.6278 -0.4567 2.0661 2666TIP3 H264573 5.578 -0.027 8.651 0.1606 -1.5846 -0.3375 2667TIP3 OH264574 1.776 1.014 0.493 -0.2762 -0.1033 -0.0316 2667TIP3 H164575 1.742 0.982 0.576 -1.0774 0.6994 -0.0464 2667TIP3 H264576 1.789 1.108 0.507 3.5187 -0.5320 0.5321 2668TIP3 OH264577 9.157 2.078 13.454 -0.2302 0.1056 0.6276 2668TIP3 H164578 9.124 2.068 13.365 1.1377 -0.0240 0.1113 2668TIP3 H264579 9.252 2.067 13.446 0.1822 2.2425 1.7604 2669TIP3 OH264580 8.424 3.669 9.834 -0.1062 0.6226 0.0475 2669TIP3 H164581 8.369 3.606 9.880 -1.1627 1.4038 -0.1083 2669TIP3 H264582 8.466 3.720 9.903 -0.8133 1.0607 0.1549 2670TIP3 OH264583 7.869 4.840 12.612 0.5773 -0.5407 -0.0426 2670TIP3 H164584 7.909 4.774 12.668 1.2149 0.0476 0.2049 2670TIP3 H264585 7.873 4.921 12.663 -0.1486 -0.2971 -0.3611 2671TIP3 OH264586 6.594 4.584 13.476 -0.6182 -0.2579 0.3323 2671TIP3 H164587 6.641 4.606 13.396 -1.5361 -0.2907 -0.2348 2671TIP3 H264588 6.650 4.519 13.520 0.6308 0.8941 0.5046 2672TIP3 OH264589 5.701 6.604 9.163 0.2985 -0.2449 -0.0625 2672TIP3 H164590 5.632 6.614 9.099 1.0676 0.0209 -0.8716 2672TIP3 H264591 5.736 6.516 9.148 -0.2826 -0.6365 0.7846 2673TIP3 OH264592 8.376 1.494 12.067 -0.0854 0.3084 -0.6035 2673TIP3 H164593 8.285 1.519 12.053 0.5332 3.4722 0.0775 2673TIP3 H264594 8.414 1.494 11.979 -0.7194 -1.0818 -0.8954 2674TIP3 OH264595 4.111 1.857 13.253 0.5088 0.7617 0.0965 2674TIP3 H164596 4.042 1.902 13.204 0.4604 1.8443 1.1165 2674TIP3 H264597 4.102 1.765 13.228 0.3812 1.2450 -1.7803 2675TIP3 OH264598 7.330 0.773 10.915 0.9342 -0.0890 -0.0238 2675TIP3 H164599 7.396 0.774 10.984 1.3955 -0.4946 -0.4509 2675TIP3 H264600 7.353 0.848 10.860 -0.9027 1.8007 1.5817 2676TIP3 OH264601 8.751 6.013 9.274 0.5447 -0.9611 -0.4166 2676TIP3 H164602 8.700 6.053 9.204 -1.4696 0.1096 1.5297 2676TIP3 H264603 8.804 6.084 9.309 0.5552 -1.1628 -0.0151 2677TIP3 OH264604 2.273 8.368 11.417 -0.3689 -0.2373 0.0955 2677TIP3 H164605 2.216 8.432 11.374 -0.6127 1.1852 2.3713 2677TIP3 H264606 2.360 8.383 11.378 -1.1217 -1.2793 -2.1798 2678TIP3 OH264607 6.597 7.485 12.632 -0.3075 -0.0515 0.0822 2678TIP3 H164608 6.598 7.508 12.539 0.0722 0.0283 0.1020 2678TIP3 H264609 6.677 7.433 12.644 -0.5782 -0.4258 0.2745 2679TIP3 OH264610 8.197 0.383 8.961 -0.4152 -0.4245 -0.1254 2679TIP3 H164611 8.139 0.451 8.995 2.4597 3.2108 -1.7658 2679TIP3 H264612 8.221 0.331 9.037 -0.8979 1.9285 1.7409 2680TIP3 OH264613 11.597 5.217 4.712 0.1718 -0.5367 -0.0463 2680TIP3 H164614 11.545 5.137 4.720 -0.9144 0.2374 0.9643 2680TIP3 H264615 11.596 5.255 4.800 2.7718 -0.6576 0.1165 2681TIP3 OH264616 9.220 1.836 10.863 -0.3897 -0.8363 -0.0324 2681TIP3 H164617 9.142 1.873 10.904 0.3983 -0.1459 0.8907 2681TIP3 H264618 9.240 1.758 10.915 0.4411 -0.1236 0.7459 2682TIP3 OH264619 2.877 4.923 8.857 -0.6403 -0.0162 0.1970 2682TIP3 H164620 2.885 4.933 8.762 0.1783 0.5229 0.3139 2682TIP3 H264621 2.847 4.833 8.868 -2.2924 0.3840 -0.6239 2683TIP3 OH264622 6.304 3.643 12.965 -0.2431 -0.5854 -0.0462 2683TIP3 H164623 6.278 3.617 13.053 1.2703 -3.2296 -0.2437 2683TIP3 H264624 6.245 3.594 12.907 -0.6813 0.4824 -0.5380 2684TIP3 OH264625 8.429 6.688 0.047 0.5380 0.3337 0.3835 2684TIP3 H164626 8.489 6.760 0.066 0.0514 0.5939 0.9975 2684TIP3 H264627 8.347 6.714 0.090 0.4858 -0.8026 1.0169 2685TIP3 OH264628 3.926 8.252 12.085 -0.3751 0.6846 0.1792 2685TIP3 H164629 3.872 8.194 12.139 -1.1084 0.0669 -1.1747 2685TIP3 H264630 3.865 8.292 12.023 0.7405 -0.5144 -1.8037 2686TIP3 OH264631 4.597 3.032 12.791 0.0859 0.1485 -0.4996 2686TIP3 H164632 4.669 3.091 12.770 1.3038 -0.6123 1.3203 2686TIP3 H264633 4.526 3.090 12.818 1.1661 0.8527 0.9696 2687TIP3 OH264634 10.609 2.325 12.666 -0.2999 0.4145 -0.1610 2687TIP3 H164635 10.607 2.415 12.698 -1.5345 0.2969 0.1428 2687TIP3 H264636 10.574 2.330 12.577 -0.8852 0.1638 0.0534 2688TIP3 OH264637 10.812 4.619 1.836 -0.1350 -0.2379 -0.2014 2688TIP3 H164638 10.869 4.657 1.768 -0.8279 1.1381 -0.0493 2688TIP3 H264639 10.842 4.660 1.917 -1.5314 0.7827 -0.1637 2689TIP3 OH264640 9.748 1.182 9.392 0.1586 -0.0265 0.6045 2689TIP3 H164641 9.705 1.229 9.320 -3.6674 -2.7104 0.8497 2689TIP3 H264642 9.733 1.237 9.469 0.9744 1.0652 0.0136 2690TIP3 OH264643 8.322 1.118 11.076 -0.9967 -0.3101 -0.1947 2690TIP3 H164644 8.276 1.171 11.141 -0.5884 -2.1079 1.6980 2690TIP3 H264645 8.401 1.168 11.056 -1.3757 0.5182 0.3280 2691TIP3 OH264646 4.785 2.586 12.024 -0.0812 0.4318 -0.3332 2691TIP3 H164647 4.827 2.585 11.938 0.1063 -1.5261 -0.2612 2691TIP3 H264648 4.692 2.573 12.006 -0.2099 1.2179 -0.2844 2692TIP3 OH264649 1.220 5.314 13.115 -0.3275 -0.4288 0.1588 2692TIP3 H164650 1.191 5.388 13.169 -1.5251 -1.4246 0.9364 2692TIP3 H264651 1.153 5.306 13.047 -2.2577 -2.9086 2.1157 2693TIP3 OH264652 11.043 1.415 10.203 -0.2911 0.2497 0.1365 2693TIP3 H164653 11.112 1.445 10.144 1.5613 -2.6881 0.6319 2693TIP3 H264654 11.075 1.437 10.290 0.0018 -1.0361 0.3636 2694TIP3 OH264655 8.397 3.344 10.832 -0.1531 0.5190 0.5008 2694TIP3 H164656 8.395 3.276 10.899 2.0732 -0.7372 -0.6281 2694TIP3 H264657 8.468 3.402 10.859 0.9368 -0.1452 -0.8605 2695TIP3 OH264658 1.023 3.177 9.518 0.0520 0.4069 0.6578 2695TIP3 H164659 1.098 3.118 9.531 -0.4627 -0.6763 -0.9880 2695TIP3 H264660 1.027 3.237 9.592 1.3130 -0.9485 1.7540 2696TIP3 OH264661 4.547 6.188 9.367 0.4112 0.0100 -0.1951 2696TIP3 H164662 4.527 6.096 9.385 -0.6056 0.2954 0.2023 2696TIP3 H264663 4.566 6.190 9.273 -1.8623 -0.2665 -0.7281 2697TIP3 OH264664 9.361 3.908 11.525 -0.1933 -0.3361 0.2494 2697TIP3 H164665 9.310 3.979 11.485 -0.4628 -0.5571 0.1973 2697TIP3 H264666 9.447 3.914 11.483 -0.6397 -0.9195 -0.7990 2698TIP3 OH264667 6.832 4.033 11.911 0.1483 -0.4075 -0.0071 2698TIP3 H164668 6.828 3.937 11.920 -1.9713 -0.6311 -2.2304 2698TIP3 H264669 6.858 4.047 11.820 2.5815 1.2470 0.8543 2699TIP3 OH264670 8.817 1.454 1.152 0.6653 -0.1801 0.1115 2699TIP3 H164671 8.777 1.417 1.073 1.9848 0.1531 -0.7523 2699TIP3 H264672 8.886 1.392 1.175 1.4448 0.6144 -0.0468 2700TIP3 OH264673 2.371 4.189 9.285 0.6112 -0.3650 -0.8741 2700TIP3 H164674 2.404 4.216 9.199 1.3523 1.1271 -0.1566 2700TIP3 H264675 2.279 4.215 9.285 0.8986 0.7085 -0.8160 2701TIP3 OH264676 7.548 0.792 13.303 -0.5196 0.2291 -0.2853 2701TIP3 H164677 7.644 0.786 13.304 -0.5755 -1.1579 -0.1834 2701TIP3 H264678 7.523 0.755 13.218 -0.8958 2.6609 -1.2924 2702TIP3 OH264679 9.310 2.841 9.044 0.5572 0.9297 0.2955 2702TIP3 H164680 9.334 2.757 9.004 -2.6075 0.4811 -0.9323 2702TIP3 H264681 9.371 2.903 9.005 0.2745 -0.1916 -2.1277 2703TIP3 OH264682 0.624 2.896 0.925 -0.1158 -0.0911 -0.4435 2703TIP3 H164683 0.666 2.978 0.900 -1.6931 0.3176 -1.9003 2703TIP3 H264684 0.561 2.878 0.855 -0.0765 -2.3615 0.0144 2704TIP3 OH264685 11.067 1.637 9.803 0.1890 0.4196 0.1437 2704TIP3 H164686 11.123 1.714 9.797 1.4380 -0.4356 0.4584 2704TIP3 H264687 11.122 1.565 9.772 -1.4638 -0.1339 -1.6941 2705TIP3 OH264688 9.779 7.307 10.900 -0.0349 0.1869 -0.1493 2705TIP3 H164689 9.763 7.238 10.835 -1.4286 0.4054 -0.0625 2705TIP3 H264690 9.846 7.363 10.859 0.5802 -0.7904 -0.5285 2706TIP3 OH264691 0.181 1.030 8.968 0.3401 0.4635 0.2621 2706TIP3 H164692 0.264 0.984 8.952 -0.4802 -0.9305 -0.1619 2706TIP3 H264693 0.114 0.973 8.929 -0.6829 2.3953 -0.9498 2707TIP3 OH264694 6.137 6.300 9.996 -0.4032 0.4717 0.0575 2707TIP3 H164695 6.229 6.328 9.990 -0.9897 2.6006 0.2930 2707TIP3 H264696 6.110 6.284 9.906 0.6246 -1.8946 0.0783 2708TIP3 OH264697 0.428 4.380 11.963 0.3872 0.2055 -0.1288 2708TIP3 H164698 0.365 4.401 12.032 0.3490 1.1965 -0.4514 2708TIP3 H264699 0.493 4.450 11.968 0.1834 0.4929 -1.3277 2709TIP3 OH264700 4.280 3.928 9.633 0.4924 -0.0084 0.2552 2709TIP3 H164701 4.197 3.963 9.668 1.1176 0.0120 1.8018 2709TIP3 H264702 4.304 3.858 9.694 0.6928 -1.2875 -1.2382 2710TIP3 OH264703 6.926 3.047 8.973 -0.1317 0.0252 0.1748 2710TIP3 H164704 6.854 3.002 8.930 -0.8994 0.9766 0.4301 2710TIP3 H264705 6.961 3.106 8.906 -0.8166 0.9335 0.6079 2711TIP3 OH264706 6.395 7.172 8.781 0.1637 0.2244 0.6156 2711TIP3 H164707 6.415 7.082 8.807 -1.6844 -0.5547 -0.4891 2711TIP3 H264708 6.478 7.205 8.745 0.4040 -1.7185 -0.7712 2712TIP3 OH264709 6.281 5.261 3.552 -0.0206 -0.2049 -0.0661 2712TIP3 H164710 6.296 5.275 3.646 1.7222 -0.3996 -0.2814 2712TIP3 H264711 6.266 5.349 3.517 1.5472 0.1595 0.0784 2713TIP3 OH264712 9.479 1.832 1.705 -0.3234 0.0570 -0.2421 2713TIP3 H164713 9.435 1.748 1.715 -0.4235 0.2729 1.4620 2713TIP3 H264714 9.572 1.813 1.717 -0.2136 -0.0035 -1.1762 2714TIP3 OH264715 10.094 8.179 9.373 0.9572 -0.0606 -0.4157 2714TIP3 H164716 10.057 8.093 9.351 -0.3403 -0.1320 1.7909 2714TIP3 H264717 10.078 8.232 9.295 -0.8772 -1.0293 -0.7534 2715TIP3 OH264718 8.201 8.000 2.419 0.3459 -0.3089 -0.1991 2715TIP3 H164719 8.218 7.960 2.505 0.0684 0.6937 0.3370 2715TIP3 H264720 8.107 7.986 2.406 0.6039 -1.5427 -0.9243 2716TIP3 OH264721 9.774 1.294 9.984 0.2365 0.3694 0.4166 2716TIP3 H164722 9.869 1.307 9.985 0.6162 -1.4545 -2.2755 2716TIP3 H264723 9.759 1.224 10.048 0.8344 0.1328 0.3109 2717TIP3 OH264724 4.831 2.215 9.256 0.0345 -0.4764 0.0629 2717TIP3 H164725 4.861 2.173 9.336 -0.6176 -0.7022 0.1935 2717TIP3 H264726 4.906 2.268 9.227 -0.2870 0.9876 1.7393 2718TIP3 OH264727 6.911 4.368 9.421 -0.2288 0.0177 0.1912 2718TIP3 H164728 6.902 4.463 9.425 -0.7967 0.0330 -0.9212 2718TIP3 H264729 6.986 4.354 9.363 0.0310 -0.2125 0.5824 2719TIP3 OH264730 3.736 9.038 9.418 0.1684 -0.1367 -0.0021 2719TIP3 H164731 3.759 8.971 9.353 0.9752 -0.0155 0.1537 2719TIP3 H264732 3.736 9.120 9.369 0.4780 -0.0839 0.0861 2720TIP3 OH264733 11.462 3.560 9.641 0.1462 0.2499 -0.1878 2720TIP3 H164734 11.483 3.500 9.569 -0.2500 0.2936 -0.3378 2720TIP3 H264735 11.535 3.623 9.642 0.1231 0.2808 -0.5801 2721TIP3 OH264736 4.750 2.142 1.308 0.2831 -0.2544 -0.3801 2721TIP3 H164737 4.702 2.207 1.359 -0.2759 0.7742 -2.1329 2721TIP3 H264738 4.682 2.090 1.265 0.7073 -0.1807 -1.1680 2722TIP3 OH264739 6.607 3.144 9.504 0.0819 0.2356 -0.5193 2722TIP3 H164740 6.518 3.121 9.531 0.3948 0.5100 0.8080 2722TIP3 H264741 6.617 3.102 9.419 -1.0141 -0.5175 -0.3054 2723TIP3 OH264742 7.468 7.029 12.821 0.1273 0.3261 -0.5423 2723TIP3 H164743 7.482 7.124 12.824 -1.8656 0.7521 -1.8042 2723TIP3 H264744 7.549 6.994 12.785 0.6523 1.6478 -0.7231 2724TIP3 OH264745 8.815 3.287 1.820 -0.3877 0.1511 0.1394 2724TIP3 H164746 8.823 3.239 1.903 -2.2738 2.1457 1.5930 2724TIP3 H264747 8.883 3.250 1.764 -0.6844 -3.0452 1.6781 2725TIP3 OH264748 1.124 2.142 11.451 0.0285 0.1281 0.1722 2725TIP3 H164749 1.086 2.083 11.517 0.2683 -0.3003 -0.0725 2725TIP3 H264750 1.048 2.179 11.407 -0.1190 -0.5591 -0.1669 2726TIP3 OH264751 8.709 2.917 8.861 0.3935 0.0438 -0.1289 2726TIP3 H164752 8.664 2.834 8.875 -1.6990 0.9530 -1.0921 2726TIP3 H264753 8.722 2.952 8.949 -2.2681 0.4570 0.1844 2727TIP3 OH264754 10.148 4.594 8.761 -0.1696 -0.0071 -0.0314 2727TIP3 H164755 10.195 4.511 8.761 -0.8283 -0.4352 2.0123 2727TIP3 H264756 10.101 4.594 8.678 1.0248 -0.9615 -0.7407 2728TIP3 OH264757 5.887 2.555 11.887 -0.0480 0.2573 -0.2359 2728TIP3 H164758 5.955 2.542 11.953 -0.8795 0.5698 0.7192 2728TIP3 H264759 5.929 2.533 11.804 1.2101 0.4631 0.3240 2729TIP3 OH264760 9.179 10.633 3.221 0.4665 -0.2574 -0.6333 2729TIP3 H164761 9.179 10.590 3.135 -1.1418 1.7554 -1.7141 2729TIP3 H264762 9.161 10.725 3.202 2.6893 0.7840 1.6688 2730TIP3 OH264763 9.517 0.924 2.095 -0.1320 0.2566 0.0111 2730TIP3 H164764 9.440 0.976 2.069 0.0802 -0.0009 -1.2250 2730TIP3 H264765 9.571 0.921 2.016 -0.2422 -2.0225 -0.0464 2731TIP3 OH264766 1.310 2.402 12.221 0.8336 0.2636 0.1254 2731TIP3 H164767 1.358 2.318 12.223 -0.2599 -0.3654 0.6421 2731TIP3 H264768 1.259 2.398 12.140 0.7693 0.4318 0.1575 2732TIP3 OH264769 1.327 2.434 0.994 -0.6396 -0.0875 -0.1022 2732TIP3 H164770 1.300 2.448 1.085 1.3042 -2.6648 0.9871 2732TIP3 H264771 1.250 2.393 0.953 -0.9207 -0.6252 0.9196 2733TIP3 OH264772 10.734 3.719 1.564 -0.1378 -0.1300 0.5643 2733TIP3 H164773 10.766 3.773 1.637 -1.9051 1.1839 0.4329 2733TIP3 H264774 10.666 3.773 1.523 -1.7234 -2.3011 0.1642 2734TIP3 OH264775 4.931 4.066 11.351 0.0433 -0.0194 0.3751 2734TIP3 H164776 4.882 4.148 11.342 1.2147 0.6043 -0.5951 2734TIP3 H264777 5.015 4.093 11.389 0.4518 -0.7625 0.0137 2735TIP3 OH264778 11.263 5.222 8.874 -0.6498 0.6031 0.2670 2735TIP3 H164779 11.300 5.203 8.960 -0.7819 0.0424 0.2014 2735TIP3 H264780 11.275 5.317 8.864 -0.3361 0.6221 0.7586 2736TIP3 OH264781 11.536 11.366 12.783 -0.2924 0.2183 -0.4274 2736TIP3 H164782 11.621 11.391 12.748 -1.0277 0.0201 -2.4649 2736TIP3 H264783 11.473 11.423 12.739 -1.3300 -0.5023 0.0632 2737TIP3 OH264784 3.157 10.119 12.513 0.1263 -0.2010 0.0479 2737TIP3 H164785 3.165 10.170 12.594 -0.4220 0.8174 -0.5305 2737TIP3 H264786 3.106 10.174 12.454 -2.7082 -2.3943 0.2301 2738TIP3 OH264787 3.857 4.285 0.968 -0.1387 0.4387 -0.0394 2738TIP3 H164788 3.921 4.228 1.010 1.1499 1.2035 -0.8926 2738TIP3 H264789 3.779 4.230 0.957 0.6120 -0.7343 0.3785 2739TIP3 OH264790 10.556 8.037 9.062 -0.0505 -0.8034 0.5086 2739TIP3 H164791 10.473 8.059 9.020 0.2679 -1.3426 -0.4361 2739TIP3 H264792 10.613 8.112 9.046 -0.1822 -0.6689 0.6714 2740TIP3 OH264793 6.050 0.981 12.891 0.4592 -0.1097 0.0157 2740TIP3 H164794 6.127 0.952 12.940 0.7372 1.3918 0.5069 2740TIP3 H264795 6.084 1.009 12.806 0.1610 -1.3374 -0.5401 2741TIP3 OH264796 3.523 5.737 9.481 0.1379 -0.4656 -0.0093 2741TIP3 H164797 3.617 5.758 9.484 -0.0926 0.9986 -1.7691 2741TIP3 H264798 3.520 5.649 9.445 0.8012 0.6475 -3.0699 2742TIP3 OH264799 11.373 1.039 11.206 0.0993 -0.2131 0.0780 2742TIP3 H164800 11.388 0.995 11.289 -2.7506 -0.3605 0.6156 2742TIP3 H264801 11.405 1.128 11.219 0.4978 -0.4865 1.0066 2743TIP3 OH264802 7.190 6.149 9.652 -0.6649 0.3919 0.1829 2743TIP3 H164803 7.096 6.137 9.667 -0.7211 -0.7152 -0.8688 2743TIP3 H264804 7.227 6.162 9.740 -1.7001 0.1158 0.6794 2744TIP3 OH264805 4.634 2.267 11.912 -0.2095 -0.2317 -0.0632 2744TIP3 H164806 4.729 2.277 11.924 -0.5536 0.5823 2.5266 2744TIP3 H264807 4.622 2.268 11.817 2.1098 2.4459 -0.4571 2745TIP3 OH264808 0.979 6.427 9.844 -0.4159 0.2327 0.0029 2745TIP3 H164809 1.043 6.402 9.778 -1.1952 -0.7607 -0.3937 2745TIP3 H264810 1.016 6.397 9.927 -0.5979 -0.8262 -0.2868 2746TIP3 OH264811 7.328 4.268 9.499 -0.7014 0.1975 -0.2028 2746TIP3 H164812 7.312 4.357 9.469 -0.1481 0.0384 -1.0142 2746TIP3 H264813 7.422 4.267 9.520 -0.2552 -0.6640 -1.9826 2747TIP3 OH264814 11.278 7.430 1.923 0.0738 -0.2997 0.3052 2747TIP3 H164815 11.200 7.419 1.868 0.0703 -1.0375 0.4404 2747TIP3 H264816 11.342 7.472 1.866 0.6690 -2.6050 -0.8775 2748TIP3 OH264817 3.466 1.703 0.233 -0.1077 0.1071 -0.0172 2748TIP3 H164818 3.410 1.630 0.206 0.2779 0.1265 -0.9254 2748TIP3 H264819 3.552 1.663 0.249 0.5256 0.5346 -2.0306 2749TIP3 OH264820 2.226 5.602 8.696 0.7317 -0.3527 0.4353 2749TIP3 H164821 2.259 5.643 8.616 0.1958 1.5607 1.1216 2749TIP3 H264822 2.136 5.578 8.676 0.6694 -0.0805 0.3848 2750TIP3 OH264823 8.675 1.575 12.526 -0.1241 -0.2437 0.2895 2750TIP3 H164824 8.598 1.526 12.554 0.7049 -0.3224 2.6573 2750TIP3 H264825 8.642 1.638 12.463 -1.8501 -1.3173 0.0686 2751TIP3 OH264826 1.533 11.096 11.570 0.1223 -0.1337 -0.0754 2751TIP3 H164827 1.516 11.145 11.651 0.1580 -0.0941 -0.0916 2751TIP3 H264828 1.470 11.131 11.507 0.5143 0.2813 -0.2451 2752TIP3 OH264829 6.898 3.356 11.210 -0.4643 0.3047 -0.0887 2752TIP3 H164830 6.839 3.327 11.140 -0.0714 -0.5613 -0.0716 2752TIP3 H264831 6.843 3.411 11.266 -0.8567 0.7699 -0.9180 2753TIP3 OH264832 1.699 7.878 11.942 -0.0352 -0.3103 -0.2056 2753TIP3 H164833 1.728 7.895 11.852 2.3479 -0.5319 0.4356 2753TIP3 H264834 1.705 7.962 11.986 2.4698 -0.8244 0.6039 2754TIP3 OH264835 8.750 3.009 9.127 -0.3814 0.1461 0.4797 2754TIP3 H164836 8.815 3.072 9.095 -0.5068 0.7059 1.2892 2754TIP3 H264837 8.795 2.963 9.198 -0.0486 -1.2010 -0.5617 2755TIP3 OH264838 9.168 2.870 10.613 0.2400 -0.4740 0.0280 2755TIP3 H164839 9.103 2.940 10.609 -0.2286 -0.8369 1.0599 2755TIP3 H264840 9.160 2.834 10.701 -0.1835 -2.4326 -0.7667 2756TIP3 OH264841 8.501 4.614 9.086 -0.0823 -0.0232 -0.0476 2756TIP3 H164842 8.474 4.535 9.134 -0.4843 0.0447 -0.1604 2756TIP3 H264843 8.498 4.588 8.994 2.3153 -0.6747 -0.0124 2757TIP3 OH264844 7.497 1.426 8.468 0.2349 0.2443 -0.0822 2757TIP3 H164845 7.514 1.437 8.374 0.4185 -0.6104 -0.1628 2757TIP3 H264846 7.401 1.423 8.474 0.2264 0.0687 -0.2737 2758TIP3 OH264847 1.121 2.772 9.810 -0.2802 0.1407 0.1943 2758TIP3 H164848 1.161 2.685 9.799 0.8767 0.5458 1.0894 2758TIP3 H264849 1.046 2.770 9.751 -2.5118 -2.8106 2.7319 2759TIP3 OH264850 3.663 0.092 13.548 -0.1622 1.3286 0.7684 2759TIP3 H164851 3.635 0.181 13.571 0.8792 1.7224 0.5372 2759TIP3 H264852 3.673 0.094 13.453 -1.8380 0.4545 0.5338 2760TIP3 OH264853 5.423 0.313 2.806 0.1011 0.4371 -0.3434 2760TIP3 H164854 5.491 0.259 2.845 1.2624 1.5024 -0.8111 2760TIP3 H264855 5.368 0.341 2.879 -0.8592 -1.7687 -0.1549 2761TIP3 OH264856 1.871 4.744 9.997 -0.1143 -0.0415 -0.2924 2761TIP3 H164857 1.856 4.651 10.013 -2.0057 -0.1560 -2.2243 2761TIP3 H264858 1.894 4.749 9.904 -0.2431 1.4472 -0.2751 2762TIP3 OH264859 11.238 8.114 10.661 0.1605 -0.0428 -0.4316 2762TIP3 H164860 11.258 8.072 10.577 -0.7853 -0.9278 -0.2289 2762TIP3 H264861 11.185 8.190 10.637 1.3712 0.7334 -0.7527 2763TIP3 OH264862 8.878 2.495 3.511 0.1063 0.2404 -0.2113 2763TIP3 H164863 8.906 2.414 3.468 -0.9328 -0.1182 -0.2540 2763TIP3 H264864 8.927 2.497 3.593 0.1528 -0.4341 -0.2160 2764TIP3 OH264865 1.946 3.626 1.381 -0.2644 -0.0502 0.5192 2764TIP3 H164866 1.976 3.690 1.446 2.8612 1.7524 -2.3409 2764TIP3 H264867 1.895 3.678 1.319 2.0688 -0.1646 -1.6964 2765TIP3 OH264868 7.662 10.143 2.583 0.4460 0.6963 0.0123 2765TIP3 H164869 7.577 10.109 2.611 0.6709 0.0417 -0.0734 2765TIP3 H264870 7.711 10.065 2.555 1.6508 0.8495 1.5342 2766TIP3 OH264871 8.236 2.523 11.794 0.3896 -0.3997 -0.4492 2766TIP3 H164872 8.212 2.586 11.727 1.2313 -0.8133 -1.1619 2766TIP3 H264873 8.299 2.570 11.849 1.5185 -0.7821 -1.3619 2767TIP3 OH264874 11.167 7.913 1.092 -0.0382 -0.0199 -0.1558 2767TIP3 H164875 11.140 7.945 1.006 -1.1645 0.9767 0.5401 2767TIP3 H264876 11.092 7.862 1.123 1.6306 -3.4039 -1.1734 2768TIP3 OH264877 10.792 8.502 11.976 -0.8891 -0.4102 -0.1512 2768TIP3 H164878 10.851 8.536 12.044 -1.9867 0.5176 0.3707 2768TIP3 H264879 10.722 8.460 12.024 -0.0048 -2.7459 -0.7881 2769TIP3 OH264880 4.217 3.993 11.223 -0.1205 -0.1170 -0.0487 2769TIP3 H164881 4.306 4.002 11.188 -0.8689 -1.9352 -2.7669 2769TIP3 H264882 4.164 4.052 11.169 -0.8263 -0.3584 0.3705 2770TIP3 OH264883 8.507 7.653 12.140 -0.0540 0.5527 -0.1308 2770TIP3 H164884 8.435 7.599 12.173 0.7977 -0.2715 0.4356 2770TIP3 H264885 8.475 7.688 12.057 -1.2486 0.5154 0.2930 2771TIP3 OH264886 0.171 0.074 13.164 -0.3389 0.2318 0.1753 2771TIP3 H164887 0.200 -0.012 13.134 0.9400 0.8317 -0.3778 2771TIP3 H264888 0.200 0.079 13.255 0.7508 0.5679 -0.1773 2772TIP3 OH264889 8.711 4.600 10.428 0.2328 0.3635 0.6316 2772TIP3 H164890 8.696 4.676 10.484 1.0461 -0.7765 2.5262 2772TIP3 H264891 8.658 4.616 10.351 -0.6386 2.2278 1.5449 2773TIP3 OH264892 6.298 1.863 1.357 0.2823 -0.1010 0.1194 2773TIP3 H164893 6.203 1.848 1.355 0.6237 -2.5845 -1.4967 2773TIP3 H264894 6.326 1.827 1.441 -0.3496 2.5819 1.6317 2774TIP3 OH264895 4.226 3.805 10.915 -0.2479 -0.0813 0.3432 2774TIP3 H164896 4.305 3.751 10.920 -2.5958 -4.0298 -1.0988 2774TIP3 H264897 4.213 3.836 11.005 1.9519 -0.7637 0.9752 2775TIP3 OH264898 8.669 3.848 11.191 -0.6165 0.0715 -0.5215 2775TIP3 H164899 8.756 3.885 11.171 -0.5537 -0.0335 -0.4458 2775TIP3 H264900 8.687 3.777 11.253 -0.7568 0.0481 -0.5073 2776TIP3 OH264901 7.924 1.632 11.390 -0.0339 0.0947 0.4189 2776TIP3 H164902 7.969 1.646 11.473 -0.6474 -1.0060 0.9655 2776TIP3 H264903 7.916 1.719 11.352 2.1325 0.3925 0.4936 2777TIP3 OH264904 11.115 5.781 9.660 -0.1145 -0.2775 -0.9067 2777TIP3 H164905 11.073 5.858 9.699 1.5861 0.4172 -0.3007 2777TIP3 H264906 11.125 5.720 9.733 0.5951 -0.1072 -0.8485 2778TIP3 OH264907 1.579 1.772 1.028 -0.3484 -0.5509 -0.1955 2778TIP3 H164908 1.503 1.716 1.016 -1.1503 0.9453 -3.2702 2778TIP3 H264909 1.654 1.712 1.020 -1.1888 -1.4999 -1.3585 2779TIP3 OH264910 7.919 3.600 10.387 -0.0310 -0.3364 0.2541 2779TIP3 H164911 7.909 3.695 10.376 -0.7535 -0.5607 -1.1609 2779TIP3 H264912 7.963 3.591 10.472 0.6469 1.2841 0.1102 2780TIP3 OH264913 2.753 3.565 10.937 0.4096 -0.4892 -0.4006 2780TIP3 H164914 2.834 3.575 10.986 0.0440 -4.2422 1.2780 2780TIP3 H264915 2.693 3.629 10.976 1.9868 1.1927 -0.5814 2781TIP3 OH264916 2.453 3.616 10.792 0.0902 0.8596 -0.2745 2781TIP3 H164917 2.470 3.629 10.886 -1.0414 0.3501 0.0284 2781TIP3 H264918 2.357 3.615 10.786 0.1499 -0.0812 -1.2951 2782TIP3 OH264919 6.649 4.088 1.535 -0.0040 -0.5894 0.0317 2782TIP3 H164920 6.659 3.994 1.516 0.1471 -0.7062 0.6631 2782TIP3 H264921 6.648 4.130 1.449 -0.1694 -1.1803 -0.2618 2783TIP3 OH264922 0.936 11.387 10.408 -0.4195 -0.0545 -0.4024 2783TIP3 H164923 0.944 11.294 10.384 1.6091 -0.3443 1.1215 2783TIP3 H264924 0.991 11.432 10.344 1.6296 -0.3904 0.9879 2784TIP3 OH264925 6.876 7.445 11.170 -0.2990 -0.0304 0.0811 2784TIP3 H164926 6.858 7.375 11.233 0.6927 0.2212 0.6516 2784TIP3 H264927 6.924 7.401 11.100 -1.6625 -0.3749 -0.6896 2785TIP3 OH264928 7.445 2.289 8.672 0.0953 0.2194 0.1055 2785TIP3 H164929 7.446 2.193 8.663 0.0230 0.1251 1.0595 2785TIP3 H264930 7.378 2.318 8.610 -0.0730 -0.3644 0.0095 2786TIP3 OH264931 5.525 4.115 8.303 0.6927 0.3446 0.0401 2786TIP3 H164932 5.575 4.065 8.239 -2.6615 -0.5879 -2.1510 2786TIP3 H264933 5.481 4.182 8.252 -2.8541 -1.0037 1.0023 2787TIP3 OH264934 9.307 7.794 13.365 0.3461 0.0519 0.3424 2787TIP3 H164935 9.273 7.721 13.416 1.1795 -0.7390 -0.1939 2787TIP3 H264936 9.236 7.858 13.364 0.2130 -0.0063 2.2628 2788TIP3 OH264937 9.279 9.887 10.359 -0.2183 -0.6156 0.1331 2788TIP3 H164938 9.359 9.869 10.309 -0.0082 2.1219 -0.6834 2788TIP3 H264939 9.231 9.950 10.304 -1.3854 0.2551 2.0580 2789TIP3 OH264940 7.214 3.168 0.493 0.0322 0.5349 0.3313 2789TIP3 H164941 7.276 3.119 0.547 0.1288 -0.3625 -0.5677 2789TIP3 H264942 7.211 3.120 0.410 0.6013 2.3794 -0.8205 2790TIP3 OH264943 8.155 4.613 2.926 0.2010 0.0211 0.1868 2790TIP3 H164944 8.138 4.698 2.967 3.5279 -0.0202 1.9659 2790TIP3 H264945 8.210 4.633 2.851 0.0595 -0.5066 -0.0657 2791TIP3 OH264946 8.149 5.391 10.722 -0.0866 0.4423 -0.0504 2791TIP3 H164947 8.240 5.413 10.741 0.0312 -0.8880 1.1458 2791TIP3 H264948 8.129 5.318 10.782 -2.0008 0.8510 -0.1194 2792TIP3 OH264949 10.979 0.164 8.883 0.3994 0.3757 -0.0950 2792TIP3 H164950 10.962 0.080 8.840 -1.1082 0.0985 0.9631 2792TIP3 H264951 11.001 0.224 8.812 -0.2918 -0.4755 -1.0614 2793TIP3 OH264952 4.749 7.879 12.633 -0.2092 0.4158 0.2341 2793TIP3 H164953 4.766 7.973 12.623 0.1358 0.2702 -0.6692 2793TIP3 H264954 4.792 7.839 12.557 -1.2995 -0.3615 0.0110 2794TIP3 OH264955 10.028 3.349 10.910 0.0337 -0.0796 -0.4040 2794TIP3 H164956 10.118 3.325 10.887 0.0029 -1.6878 0.9717 2794TIP3 H264957 10.032 3.373 11.003 -1.0563 -0.9259 -0.1080 2795TIP3 OH264958 5.250 10.430 10.533 -0.1719 0.7699 0.4806 2795TIP3 H164959 5.193 10.505 10.548 -0.8685 0.0015 1.7940 2795TIP3 H264960 5.338 10.467 10.529 -0.1609 1.4152 4.0095 2796TIP3 OH264961 10.873 0.712 10.148 -0.4714 -0.3684 0.4965 2796TIP3 H164962 10.782 0.713 10.177 -0.3657 0.9580 0.8445 2796TIP3 H264963 10.869 0.680 10.058 -1.3048 -0.1214 0.4356 2797TIP3 OH264964 5.707 3.666 9.624 0.3645 -0.0338 -0.2170 2797TIP3 H164965 5.703 3.735 9.691 -0.3222 -1.0324 0.8292 2797TIP3 H264966 5.780 3.691 9.568 1.9290 0.1004 1.7632 2798TIP3 OH264967 0.156 11.211 1.190 0.2369 0.1968 0.8347 2798TIP3 H164968 0.123 11.128 1.158 1.5453 0.1848 -0.5974 2798TIP3 H264969 0.083 11.249 1.238 -0.3545 -1.8027 1.6135 2799TIP3 OH264970 4.270 5.442 13.253 -0.3434 -0.4734 -0.5932 2799TIP3 H164971 4.224 5.369 13.213 -3.2579 0.8980 -0.0608 2799TIP3 H264972 4.270 5.510 13.186 -0.0346 -0.1069 -0.2265 2800TIP3 OH264973 11.465 4.266 11.361 -0.4962 -0.3016 0.5106 2800TIP3 H164974 11.428 4.255 11.273 0.5862 1.1067 -0.1708 2800TIP3 H264975 11.436 4.189 11.409 -0.2093 -1.6930 -1.4054 2801TIP3 OH264976 11.207 2.925 12.044 0.2705 0.0654 0.2383 2801TIP3 H164977 11.285 2.922 12.099 -0.1448 -2.5127 0.8259 2801TIP3 H264978 11.134 2.928 12.106 -0.1742 2.1914 -0.2988 2802TIP3 OH264979 8.861 6.113 10.817 -0.4627 0.1989 1.3001 2802TIP3 H164980 8.804 6.189 10.825 -0.7308 -0.0236 1.5448 2802TIP3 H264981 8.908 6.126 10.735 0.6520 1.4036 2.0775 2803TIP3 OH264982 4.356 4.321 9.510 -0.0884 -0.2372 -0.0910 2803TIP3 H164983 4.356 4.253 9.442 0.7084 -1.7966 1.3961 2803TIP3 H264984 4.268 4.357 9.508 -0.0692 -0.1856 -1.9804 2804TIP3 OH264985 6.830 9.701 11.503 0.2934 -0.1858 -0.3210 2804TIP3 H164986 6.920 9.731 11.491 1.7863 -3.4719 1.4018 2804TIP3 H264987 6.790 9.708 11.416 3.4234 -2.0704 -2.0761 2805TIP3 OH264988 6.030 2.336 8.744 0.1135 0.2300 -0.3341 2805TIP3 H164989 6.115 2.323 8.704 -0.3801 0.8330 -1.6171 2805TIP3 H264990 6.048 2.344 8.838 1.3065 -0.9964 -0.4341 2806TIP3 OH264991 2.157 4.054 10.379 -0.2387 -0.2509 -0.1283 2806TIP3 H164992 2.098 3.981 10.360 -1.3507 0.9637 -1.5181 2806TIP3 H264993 2.152 4.110 10.302 0.0255 1.6854 1.1834 2807TIP3 OH264994 7.901 2.485 8.947 -0.3242 0.0814 0.1070 2807TIP3 H164995 7.853 2.538 9.010 0.2679 1.0799 -0.2621 2807TIP3 H264996 7.852 2.494 8.866 -0.0885 0.2488 -0.0158 2808TIP3 OH264997 10.735 4.237 12.308 0.6207 0.2514 0.1710 2808TIP3 H164998 10.717 4.278 12.224 0.4807 1.7852 0.9135 2808TIP3 H264999 10.664 4.174 12.321 -0.4270 1.3685 -0.0079 2809TIP3 OH265000 8.793 6.287 3.805 -0.0074 0.4952 -0.0453 2809TIP3 H165001 8.869 6.239 3.837 0.0068 -0.4343 -1.3898 2809TIP3 H265002 8.757 6.330 3.883 1.7211 0.7380 0.6556 2810TIP3 OH265003 0.296 3.310 9.191 0.1729 -0.0975 -0.6092 2810TIP3 H165004 0.277 3.392 9.146 0.1025 0.4213 0.3422 2810TIP3 H265005 0.392 3.306 9.193 0.1800 0.1666 -0.3033 2811TIP3 OH265006 2.630 3.779 1.542 0.1564 0.8177 0.0002 2811TIP3 H165007 2.616 3.819 1.628 2.8156 2.0854 -0.0786 2811TIP3 H265008 2.674 3.696 1.561 1.4888 1.4724 -0.1242 2812TIP3 OH265009 6.402 3.738 12.238 0.3386 0.4856 -0.2624 2812TIP3 H165010 6.354 3.660 12.265 0.1305 0.5013 -0.5837 2812TIP3 H265011 6.403 3.734 12.143 1.6820 0.0520 -0.2566 2813TIP3 OH265012 7.734 2.455 8.688 -0.1657 0.5305 0.3717 2813TIP3 H165013 7.732 2.467 8.594 -0.7146 0.2826 0.3476 2813TIP3 H265014 7.709 2.363 8.701 0.4362 0.4143 0.7276 2814TIP3 OH265015 11.298 2.538 10.985 -0.0208 0.6831 -0.0112 2814TIP3 H165016 11.245 2.479 11.039 -0.3873 1.2402 0.2445 2814TIP3 H265017 11.385 2.496 10.982 -0.1775 0.3168 0.4676 2815TIP3 OH265018 7.521 3.420 1.096 -0.0057 0.1677 -0.4916 2815TIP3 H165019 7.476 3.502 1.117 1.1370 0.9458 -0.9582 2815TIP3 H265020 7.592 3.415 1.159 0.5669 0.0890 -1.1297 2816TIP3 OH265021 6.691 8.670 2.225 -0.4107 0.2456 0.2815 2816TIP3 H165022 6.774 8.684 2.269 0.0977 -1.8677 0.1023 2816TIP3 H265023 6.705 8.591 2.172 -2.1259 0.5947 -0.7738 2817TIP3 OH265024 8.998 3.180 9.366 -0.0005 -0.1067 -0.5384 2817TIP3 H165025 9.065 3.222 9.311 0.7599 -0.2297 0.2644 2817TIP3 H265026 9.019 3.210 9.455 -0.3111 -1.0745 -0.1326 2818TIP3 OH265027 11.255 1.670 11.415 0.0209 -0.0723 -0.2045 2818TIP3 H165028 11.231 1.616 11.341 -0.2490 -1.4370 0.8334 2818TIP3 H265029 11.182 1.660 11.477 0.2623 0.9815 0.2802 2819TIP3 OH265030 7.781 5.972 9.634 -0.4140 0.0159 0.3342 2819TIP3 H165031 7.807 6.044 9.576 0.9148 -1.2304 -0.7028 2819TIP3 H265032 7.837 5.983 9.711 0.4930 -0.4453 -0.2427 2820TIP3 OH265033 3.776 8.834 12.919 0.2860 -0.0775 -0.0274 2820TIP3 H165034 3.730 8.750 12.926 0.1915 -0.0800 -0.6308 2820TIP3 H265035 3.708 8.900 12.928 0.4140 -0.0500 0.8522 2821TIP3 OH265036 10.204 11.142 13.189 0.2859 0.3152 -0.6638 2821TIP3 H165037 10.191 11.053 13.153 1.8589 -0.4657 0.5887 2821TIP3 H265038 10.153 11.198 13.131 -0.8738 -1.4193 -1.4187 2822TIP3 OH265039 1.012 0.741 1.094 -0.1528 0.3483 -0.9134 2822TIP3 H165040 1.037 0.652 1.118 -2.8545 -0.2160 0.1463 2822TIP3 H265041 0.975 0.732 1.005 -0.5031 0.3724 -0.7731 2823TIP3 OH265042 9.354 0.758 10.261 0.0074 0.3710 -0.3732 2823TIP3 H165043 9.266 0.726 10.281 -0.5662 0.9548 -1.7811 2823TIP3 H265044 9.369 0.828 10.324 -0.1754 -0.3152 0.4370 2824TIP3 OH265045 8.980 3.397 13.440 0.5916 0.3588 -0.3796 2824TIP3 H165046 9.048 3.441 13.388 -0.9435 1.0866 -1.8596 2824TIP3 H265047 9.018 3.312 13.462 1.6853 0.4345 -1.8425 2825TIP3 OH265048 4.871 4.568 10.174 0.3122 -0.2814 -0.0804 2825TIP3 H165049 4.880 4.591 10.267 -0.2851 0.5743 -0.2255 2825TIP3 H265050 4.841 4.477 10.175 -0.9879 0.1343 0.6090 2826TIP3 OH265051 9.742 3.625 9.283 0.5862 0.2255 0.0027 2826TIP3 H165052 9.714 3.617 9.375 -2.1286 0.6360 -0.6990 2826TIP3 H265053 9.718 3.540 9.244 2.0022 -0.0591 -0.2943 2827TIP3 OH265054 11.444 10.434 0.555 -0.9245 0.0504 -0.2347 2827TIP3 H165055 11.419 10.526 0.562 4.1948 2.1929 -3.7766 2827TIP3 H265056 11.453 10.419 0.461 3.0507 -2.3724 0.3115 2828TIP3 OH265057 9.038 9.074 13.420 0.4225 0.4682 -0.2287 2828TIP3 H165058 8.980 9.063 13.346 0.6535 1.1892 -0.5261 2828TIP3 H265059 9.119 9.029 13.394 0.3757 0.3980 -0.2542 2829TIP3 OH265060 10.667 1.633 12.675 0.0042 0.0049 -0.3327 2829TIP3 H165061 10.664 1.728 12.669 0.9891 0.0569 -0.2207 2829TIP3 H265062 10.632 1.602 12.592 1.4790 0.5071 -1.1905 2830TIP3 OH265063 2.169 0.910 9.688 -0.7107 0.6415 -0.8624 2830TIP3 H165064 2.093 0.927 9.743 -0.8383 -2.1619 0.0187 2830TIP3 H265065 2.191 0.994 9.649 -2.0902 2.2687 1.6204 2831TIP3 OH265066 1.354 4.238 9.797 -0.6939 -0.2947 0.6177 2831TIP3 H165067 1.295 4.283 9.858 -0.1932 -2.6601 3.0514 2831TIP3 H265068 1.327 4.146 9.801 1.2163 -0.9639 -0.5428 2832TIP3 OH265069 2.354 8.737 12.942 0.1100 -0.3768 0.5666 2832TIP3 H165070 2.338 8.655 12.988 -2.2526 0.1287 0.7998 2832TIP3 H265071 2.423 8.717 12.879 1.6737 -1.7174 2.6154 2833TIP3 OH265072 6.827 2.123 0.482 -0.2567 -0.0931 -0.0233 2833TIP3 H165073 6.787 2.158 0.402 3.4378 -1.0334 -2.5732 2833TIP3 H265074 6.856 2.201 0.529 -1.4718 0.4641 -0.1596 2834TIP3 OH265075 9.729 1.939 13.261 0.5003 -0.2022 0.1273 2834TIP3 H165076 9.783 1.980 13.194 1.9652 -1.1913 0.6616 2834TIP3 H265077 9.713 2.009 13.325 1.0089 0.1438 -0.1178 2835TIP3 OH265078 7.683 0.943 9.504 -0.3079 0.4540 0.3100 2835TIP3 H165079 7.703 0.862 9.458 -0.8779 1.1564 -1.2318 2835TIP3 H265080 7.596 0.929 9.542 -0.5756 0.4711 -0.2859 2836TIP3 OH265081 4.404 1.410 9.703 -0.6349 -0.6688 -0.1775 2836TIP3 H165082 4.361 1.488 9.739 -1.2899 -1.2460 0.3150 2836TIP3 H265083 4.363 1.398 9.617 -0.3087 -0.2935 -0.3887 2837TIP3 OH265084 1.293 10.230 9.500 -0.1379 0.0654 0.3332 2837TIP3 H165085 1.205 10.195 9.517 -0.4726 1.5545 1.9534 2837TIP3 H265086 1.292 10.253 9.407 -0.3148 -2.8778 -0.5038 2838TIP3 OH265087 3.839 8.963 12.524 0.5555 0.7518 -0.3191 2838TIP3 H165088 3.810 8.943 12.435 0.8916 -0.2374 -0.2186 2838TIP3 H265089 3.781 9.034 12.552 -0.7186 -0.1031 -0.6984 2839TIP3 OH265090 5.860 6.504 9.892 0.1215 -0.0176 0.4378 2839TIP3 H165091 5.882 6.417 9.856 -1.4243 -1.0519 1.8339 2839TIP3 H265092 5.792 6.537 9.833 1.2272 0.6059 -0.5226 2840TIP3 OH265093 5.109 7.415 11.077 0.0504 -0.4868 0.0736 2840TIP3 H165094 5.191 7.374 11.105 -0.1875 -0.8680 0.2188 2840TIP3 H265095 5.047 7.343 11.071 -0.4152 -0.1315 0.4830 2841TIP3 OH265096 11.125 0.651 0.724 0.4225 -0.3552 0.0412 2841TIP3 H165097 11.191 0.633 0.657 -0.3646 -0.7369 -0.6602 2841TIP3 H265098 11.171 0.644 0.807 1.4403 0.1884 -0.4632 2842TIP3 OH265099 4.329 5.597 3.710 0.1196 -0.2912 -0.8295 2842TIP3 H165100 4.373 5.513 3.724 -0.8870 -0.5399 1.0380 2842TIP3 H265101 4.307 5.628 3.797 0.5390 1.9901 -1.4746 2843TIP3 OH265102 0.399 2.857 11.500 0.1863 0.2880 -0.4619 2843TIP3 H165103 0.441 2.927 11.550 -1.8640 1.4146 -0.1842 2843TIP3 H265104 0.396 2.890 11.411 0.5172 -0.1084 -0.6238 2844TIP3 OH265105 3.492 10.744 12.303 0.5604 0.5646 -0.1368 2844TIP3 H165106 3.570 10.721 12.354 -2.0816 -2.2508 3.2147 2844TIP3 H265107 3.492 10.681 12.230 0.4357 -0.9151 1.0814 2845TIP3 OH265108 0.010 10.495 2.585 -0.1349 -0.2588 0.6484 2845TIP3 H165109 0.089 10.521 2.538 0.0063 2.3051 2.0875 2845TIP3 H265110 -0.062 10.529 2.531 -0.0913 0.2872 0.9279 2846TIP3 OH265111 5.088 4.507 8.821 -0.0595 -0.1106 -0.0263 2846TIP3 H165112 5.047 4.449 8.758 0.5245 0.1586 -0.6670 2846TIP3 H265113 5.065 4.596 8.792 0.3951 0.0217 0.0064 2847TIP3 OH265114 8.496 2.584 11.278 -0.2557 0.9366 -0.3667 2847TIP3 H165115 8.524 2.499 11.313 -0.8655 1.3532 1.2439 2847TIP3 H265116 8.446 2.624 11.350 0.2701 2.7878 -0.9738 2848TIP3 OH265117 2.845 3.274 9.108 0.4743 0.8507 -0.2271 2848TIP3 H165118 2.921 3.252 9.054 0.3315 -0.3472 0.0182 2848TIP3 H265119 2.769 3.246 9.056 0.3692 -1.4293 0.9772 2849TIP3 OH265120 7.142 1.666 12.125 -0.0755 -0.3457 -0.5116 2849TIP3 H165121 7.066 1.710 12.087 0.0438 -0.1397 -0.5164 2849TIP3 H265122 7.199 1.648 12.050 1.5368 2.7056 -0.2085 2850TIP3 OH265123 2.423 7.462 2.668 -0.6522 -0.3149 0.1789 2850TIP3 H165124 2.403 7.369 2.652 -1.2646 -0.5254 1.9608 2850TIP3 H265125 2.372 7.509 2.601 0.4555 -1.2567 -1.4076 2851TIP3 OH265126 7.265 4.178 9.062 0.5367 -0.7053 -0.3977 2851TIP3 H165127 7.242 4.137 8.979 0.3459 -0.0339 -0.6891 2851TIP3 H265128 7.321 4.252 9.038 -1.7640 1.2092 -0.2139 2852TIP3 OH265129 10.773 4.618 0.767 -0.3220 -0.5077 -0.6175 2852TIP3 H165130 10.678 4.633 0.765 -0.3675 0.0893 1.9675 2852TIP3 H265131 10.781 4.525 0.791 -0.3502 -0.0940 1.1655 2853TIP3 OH265132 5.305 4.302 2.326 -0.5929 0.3088 -0.0690 2853TIP3 H165133 5.210 4.308 2.338 -0.8600 -0.6221 -1.5011 2853TIP3 H265134 5.330 4.222 2.372 -0.8034 -0.4191 -1.1845 2854TIP3 OH265135 5.716 3.614 11.486 0.3625 0.4986 0.1915 2854TIP3 H165136 5.791 3.558 11.461 -0.7901 -0.3074 -1.6838 2854TIP3 H265137 5.695 3.586 11.575 2.1604 0.6310 0.7121 2855TIP3 OH265138 9.199 10.283 10.621 -0.2453 0.7020 -0.0002 2855TIP3 H165139 9.155 10.304 10.703 1.5140 -1.1253 1.5255 2855TIP3 H265140 9.284 10.326 10.628 0.3851 -0.4563 -0.2740 2856TIP3 OH265141 8.221 8.593 1.404 -0.6508 0.1409 0.2513 2856TIP3 H165142 8.236 8.684 1.379 0.4375 1.1998 4.0048 2856TIP3 H265143 8.134 8.593 1.443 1.0414 1.0087 4.7071 2857TIP3 OH265144 3.273 2.184 13.076 -0.4447 -0.7114 -0.4985 2857TIP3 H165145 3.305 2.265 13.036 0.4708 -0.7698 0.0642 2857TIP3 H265146 3.255 2.208 13.167 -3.5637 -0.2986 -1.1078 2858TIP3 OH265147 7.867 1.912 11.224 -0.1870 -0.1442 -0.8416 2858TIP3 H165148 7.898 1.983 11.281 0.9057 -1.0634 -0.2478 2858TIP3 H265149 7.773 1.927 11.217 -0.4020 -0.1027 1.3867 2859TIP3 OH265150 6.182 2.422 10.121 -0.8346 0.1798 0.7575 2859TIP3 H165151 6.157 2.511 10.147 -2.2366 -0.0303 0.1823 2859TIP3 H265152 6.272 2.432 10.087 -0.8596 1.3160 0.9900 2860TIP3 OH265153 8.902 9.998 12.231 0.2809 -0.3974 -0.2996 2860TIP3 H165154 8.885 10.035 12.317 1.4371 0.7794 -0.5433 2860TIP3 H265155 8.897 10.073 12.171 0.1526 -1.0769 -1.1646 2861TIP3 OH265156 6.471 2.312 3.934 -0.1884 0.0855 -0.1033 2861TIP3 H165157 6.564 2.306 3.911 -0.7141 -0.5607 -2.2968 2861TIP3 H265158 6.469 2.299 4.029 1.9355 -0.0773 -0.0268 2862TIP3 OH265159 0.703 2.445 3.969 0.1586 -0.8780 -0.1220 2862TIP3 H165160 0.641 2.481 3.906 1.8270 -0.5166 -1.6405 2862TIP3 H265161 0.789 2.463 3.931 1.2449 -0.7009 2.2568 2863TIP3 OH265162 10.088 3.469 9.848 0.0437 -0.3721 0.3179 2863TIP3 H165163 10.012 3.467 9.791 1.2946 -1.1746 -1.4172 2863TIP3 H265164 10.077 3.548 9.901 -2.4411 -0.9934 0.8241 2864TIP3 OH265165 3.547 3.435 9.032 0.6246 -0.2040 -0.1235 2864TIP3 H165166 3.549 3.522 8.992 1.9488 -0.1293 0.0627 2864TIP3 H265167 3.454 3.412 9.035 0.3751 0.4251 -1.8680 2865TIP3 OH265168 6.516 10.374 1.148 0.1121 -0.3103 -0.5759 2865TIP3 H165169 6.549 10.415 1.068 1.1767 0.0351 0.0137 2865TIP3 H265170 6.548 10.284 1.144 -2.0728 -1.1040 -1.7829 2866TIP3 OH265171 1.317 10.463 12.699 -0.5476 0.2964 -0.0995 2866TIP3 H165172 1.354 10.515 12.627 -1.4802 -0.7075 -1.3349 2866TIP3 H265173 1.343 10.511 12.778 0.0688 1.7096 -1.1096 2867TIP3 OH265174 8.927 2.021 10.903 -0.2566 -0.2882 0.4689 2867TIP3 H165175 8.831 2.015 10.905 -0.3328 -1.4289 -2.5790 2867TIP3 H265176 8.954 1.964 10.832 2.5314 1.8490 -0.3970 2868TIP3 OH265177 7.130 0.168 13.270 -0.0651 -0.2181 -0.0035 2868TIP3 H165178 7.053 0.206 13.313 -2.3461 -1.0466 -3.0031 2868TIP3 H265179 7.174 0.243 13.230 0.3838 0.2012 1.2531 2869TIP3 OH265180 3.008 1.515 10.937 -0.0686 0.3482 -0.4145 2869TIP3 H165181 3.014 1.557 11.022 -1.5428 0.0329 -0.1264 2869TIP3 H265182 3.066 1.565 10.881 0.6247 0.7999 0.6784 2870TIP3 OH265183 9.852 0.717 4.278 0.0657 -0.7569 -0.4687 2870TIP3 H165184 9.904 0.725 4.359 1.4301 -0.3514 -1.3484 2870TIP3 H265185 9.775 0.770 4.294 -0.7140 -2.2937 1.3323 2871TIP3 OH265186 7.545 1.658 9.412 -0.1926 -0.0921 -0.6858 2871TIP3 H165187 7.614 1.716 9.380 1.3014 -2.7806 -2.8254 2871TIP3 H265188 7.549 1.666 9.507 1.2293 1.8397 -0.8509 2872TIP3 OH265189 4.624 0.344 1.089 -0.0995 -0.6882 0.3699 2872TIP3 H165190 4.530 0.356 1.075 -0.4525 -1.5836 1.7642 2872TIP3 H265191 4.638 0.366 1.181 0.8339 -1.6775 0.4843 2873TIP3 OH265192 3.872 9.007 1.887 -0.2300 0.0878 -0.7655 2873TIP3 H165193 3.851 8.928 1.836 0.5746 -0.2892 -0.5256 2873TIP3 H265194 3.952 8.984 1.934 -1.0261 0.3774 0.7816 2874TIP3 OH265195 6.861 5.067 2.968 -0.4839 0.1183 -0.1859 2874TIP3 H165196 6.945 5.077 2.923 0.1427 -3.4125 -0.0496 2874TIP3 H265197 6.857 5.143 3.026 3.3549 -0.2349 0.8457 2875TIP3 OH265198 10.022 4.179 11.514 -0.2444 0.3254 -0.6365 2875TIP3 H165199 9.961 4.212 11.447 -0.9552 0.8906 0.2655 2875TIP3 H265200 10.039 4.089 11.488 -0.8624 0.3994 -1.3400 2876TIP3 OH265201 5.345 4.274 11.364 0.3589 0.3626 0.0063 2876TIP3 H165202 5.421 4.217 11.349 0.3901 0.7981 -1.7064 2876TIP3 H265203 5.382 4.356 11.397 0.5493 0.2916 -0.0311 2877TIP3 OH265204 9.385 5.529 12.389 0.1209 0.0596 -0.2021 2877TIP3 H165205 9.425 5.526 12.476 -1.5231 -1.9143 0.5442 2877TIP3 H265206 9.356 5.620 12.379 3.6198 1.3070 -0.3312 2878TIP3 OH265207 6.694 3.357 12.180 0.2691 0.3200 0.6955 2878TIP3 H165208 6.713 3.451 12.172 -0.9520 0.4561 -1.5834 2878TIP3 H265209 6.654 3.348 12.266 -0.9200 2.1935 0.4141 2879TIP3 OH265210 7.045 9.064 11.471 0.3303 -0.1591 0.0708 2879TIP3 H165211 7.139 9.050 11.481 0.1913 -1.5721 -0.4309 2879TIP3 H265212 7.013 9.074 11.560 0.7965 -0.8606 0.3318 2880TIP3 OH265213 10.018 10.576 10.685 0.0935 -0.1678 -0.4766 2880TIP3 H165214 9.978 10.539 10.763 1.0942 2.1842 1.2756 2880TIP3 H265215 10.112 10.566 10.700 0.3110 0.9684 -1.0065 2881TIP3 OH265216 5.722 2.731 0.355 -0.1596 0.1758 -0.2149 2881TIP3 H165217 5.638 2.722 0.309 -0.9094 0.9988 0.9519 2881TIP3 H265218 5.767 2.648 0.339 -1.1897 -0.2779 -0.8647 2882TIP3 OH265219 4.519 2.315 11.301 -0.5495 -0.0414 -0.0605 2882TIP3 H165220 4.470 2.233 11.301 0.0649 -0.4163 0.1900 2882TIP3 H265221 4.597 2.296 11.249 -0.4330 0.4073 -0.0531 2883TIP3 OH265222 5.574 2.026 1.872 0.2002 -0.6334 0.7724 2883TIP3 H165223 5.531 1.973 1.806 -1.9500 0.8018 0.9287 2883TIP3 H265224 5.577 1.970 1.950 -0.7825 -1.0089 0.5528 2884TIP3 OH265225 10.327 1.191 12.676 0.1879 0.2979 -0.3186 2884TIP3 H165226 10.273 1.267 12.698 -0.4786 0.1680 -1.4265 2884TIP3 H265227 10.367 1.165 12.759 -1.0863 0.6846 0.4435 2885TIP3 OH265228 6.414 1.068 3.344 -0.1124 -0.1722 0.0108 2885TIP3 H165229 6.418 1.116 3.261 -0.6373 -1.6129 -0.8863 2885TIP3 H265230 6.441 1.132 3.410 0.1950 1.0464 -1.2471 2886TIP3 OH265231 1.960 6.885 9.166 0.1887 0.4348 0.1621 2886TIP3 H165232 2.029 6.948 9.147 0.4356 -0.1932 -1.1588 2886TIP3 H265233 1.954 6.832 9.086 -0.4448 -0.8044 1.0078 2887TIP3 OH265234 6.569 1.009 12.980 0.3313 -0.2734 0.1793 2887TIP3 H165235 6.559 1.103 12.963 -0.2667 -0.6211 -1.5974 2887TIP3 H265236 6.656 1.001 13.019 0.5636 0.9677 -0.0239 2888TIP3 OH265237 9.574 4.668 0.432 -0.8495 -0.3338 0.2285 2888TIP3 H165238 9.493 4.660 0.381 -0.7606 -0.6942 0.1336 2888TIP3 H265239 9.555 4.734 0.498 0.1851 2.9583 -2.5130 2889TIP3 OH265240 9.524 5.409 12.190 -0.3515 -0.2359 0.1857 2889TIP3 H165241 9.612 5.442 12.208 -0.2226 -0.1690 -0.5221 2889TIP3 H265242 9.468 5.455 12.252 -0.0224 0.4932 -0.0391 2890TIP3 OH265243 11.177 7.194 2.294 0.7682 -0.1764 0.6894 2890TIP3 H165244 11.175 7.254 2.220 1.1734 -2.0943 -0.9860 2890TIP3 H265245 11.093 7.207 2.338 1.2036 2.1768 0.9282 2891TIP3 OH265246 10.417 1.654 0.688 -0.6847 -0.4086 0.0254 2891TIP3 H165247 10.391 1.721 0.625 -0.2913 -1.6612 -1.5222 2891TIP3 H265248 10.335 1.613 0.715 -0.7183 -1.3173 -1.3736 2892TIP3 OH265249 8.478 9.090 8.406 -0.2879 -0.4312 0.3840 2892TIP3 H165250 8.483 9.180 8.372 1.3862 -0.9343 -0.8307 2892TIP3 H265251 8.567 9.071 8.437 -0.5775 -1.7225 0.4770 2893TIP3 OH265252 10.037 2.926 7.974 -0.8171 -0.0935 -0.2773 2893TIP3 H165253 10.056 2.857 8.037 -1.8587 -0.1427 0.0006 2893TIP3 H265254 10.061 3.007 8.018 -1.0674 -0.1667 -0.0018 2894TIP3 OH265255 5.602 6.759 3.866 0.2897 -0.3385 -0.1900 2894TIP3 H165256 5.615 6.846 3.829 -0.0351 0.5933 1.8182 2894TIP3 H265257 5.549 6.773 3.944 -1.1482 -2.5315 -0.6696 2895TIP3 OH265258 6.666 2.597 1.575 0.3299 0.0382 0.0179 2895TIP3 H165259 6.741 2.570 1.629 0.7914 1.4761 0.1427 2895TIP3 H265260 6.617 2.657 1.632 1.3012 2.2903 -1.4123 2896TIP3 OH265261 0.132 7.836 11.221 -0.1065 0.3892 0.6680 2896TIP3 H165262 0.160 7.753 11.183 -0.0667 -0.2636 2.0642 2896TIP3 H265263 0.038 7.827 11.233 0.2109 -0.4368 3.0112 2897TIP3 OH265264 8.471 9.059 8.936 -0.2938 -0.4552 -0.3868 2897TIP3 H165265 8.486 9.058 8.842 -0.9271 1.7413 -0.5781 2897TIP3 H265266 8.378 9.038 8.946 -0.3073 -0.3436 -0.2803 2898TIP3 OH265267 7.221 2.554 3.730 0.4024 0.1327 0.1592 2898TIP3 H165268 7.212 2.646 3.756 -0.6899 -0.0023 0.2793 2898TIP3 H265269 7.316 2.542 3.720 0.5071 1.5334 -0.8095 2899TIP3 OH265270 10.136 4.731 8.325 -0.6849 -0.4875 -0.3902 2899TIP3 H165271 10.085 4.687 8.393 1.4566 -0.9739 1.0155 2899TIP3 H265272 10.140 4.668 8.254 -1.8531 -0.5086 -0.4529 2900TIP3 OH265273 5.734 3.759 0.438 -0.6656 -0.1790 -0.9582 2900TIP3 H165274 5.719 3.828 0.502 -0.9130 -1.3827 0.3381 2900TIP3 H265275 5.689 3.789 0.359 -3.0119 -0.0174 0.3597 2901TIP3 OH265276 6.874 1.157 9.138 -0.7443 -0.1291 0.4181 2901TIP3 H165277 6.884 1.086 9.201 -0.9514 1.1679 1.9786 2901TIP3 H265278 6.957 1.205 9.143 -1.4648 1.1210 1.2276 2902TIP3 OH265279 8.328 1.992 8.226 0.2545 0.1191 0.4403 2902TIP3 H165280 8.397 1.947 8.176 -1.0941 0.5577 -1.9910 2902TIP3 H265281 8.281 1.922 8.270 -0.8767 -0.8152 -2.0633 2903TIP3 OH265282 9.862 8.995 8.446 -0.3674 0.1338 0.3493 2903TIP3 H165283 9.939 8.966 8.397 0.5110 -0.5074 2.0046 2903TIP3 H265284 9.796 9.013 8.379 0.2240 -2.2273 -1.0187 2904TIP3 OH265285 6.389 10.989 8.763 -0.5080 -0.3709 -0.1892 2904TIP3 H165286 6.482 10.992 8.741 0.0588 1.4948 2.1356 2904TIP3 H265287 6.384 11.022 8.852 -3.3205 -1.4656 0.1561 2905TIP3 OH265288 3.332 1.919 12.033 -0.3669 0.1062 -0.6073 2905TIP3 H165289 3.424 1.945 12.038 -0.1073 -0.1934 -2.7026 2905TIP3 H265290 3.285 2.000 12.016 -0.2979 0.0509 -1.0684 2906TIP3 OH265291 6.246 8.660 1.977 0.2209 -0.3166 0.0796 2906TIP3 H165292 6.302 8.731 2.009 -0.9388 0.9838 -0.6436 2906TIP3 H265293 6.165 8.704 1.949 -0.1497 -1.7943 -1.3451 2907TIP3 OH265294 7.224 3.148 9.006 -0.0032 -0.3842 0.3187 2907TIP3 H165295 7.198 3.118 8.918 0.5692 -0.6928 0.2491 2907TIP3 H265296 7.314 3.117 9.015 -0.7393 -2.2877 1.8788 2908TIP3 OH265297 10.943 7.287 9.807 0.0401 0.0152 -0.6920 2908TIP3 H165298 10.975 7.246 9.888 -1.7314 0.5057 0.3220 2908TIP3 H265299 10.990 7.371 9.803 -0.2309 0.2213 0.1303 2909TIP3 OH265300 6.683 11.243 9.614 0.1323 -0.3075 -0.2972 2909TIP3 H165301 6.646 11.161 9.581 1.0424 -0.1095 -1.9215 2909TIP3 H265302 6.682 11.233 9.709 0.8146 -2.4861 -0.4489 2910TIP3 OH265303 -0.014 3.655 12.892 0.6462 0.1614 0.1415 2910TIP3 H165304 0.060 3.715 12.907 0.7607 -0.1241 0.7391 2910TIP3 H265305 0.016 3.598 12.821 1.6649 -1.0084 1.4553 2911TIP3 OH265306 9.850 4.867 8.895 -0.0314 -0.4521 0.6263 2911TIP3 H165307 9.933 4.836 8.931 -0.8312 -3.0940 0.3727 2911TIP3 H265308 9.839 4.818 8.813 -0.2691 2.3365 -1.1784 2912TIP3 OH265309 10.058 2.138 9.117 0.9333 -0.4170 -0.1943 2912TIP3 H165310 9.995 2.188 9.066 0.4171 -0.0216 0.8156 2912TIP3 H265311 10.140 2.146 9.068 0.6247 0.5995 -0.5656 2913TIP3 OH265312 6.516 4.397 9.330 -0.6214 -0.1680 0.8522 2913TIP3 H165313 6.510 4.455 9.406 0.5794 -0.9665 1.5950 2913TIP3 H265314 6.603 4.411 9.295 -0.0798 -1.8970 1.3923 2914TIP3 OH265315 4.627 6.990 10.078 0.0005 0.0072 -0.5961 2914TIP3 H165316 4.633 7.003 9.983 -2.1612 2.5704 -0.4843 2914TIP3 H265317 4.542 6.948 10.091 -1.2179 2.5409 0.3067 2915TIP3 OH265318 1.209 2.190 9.148 0.1275 0.2617 0.2131 2915TIP3 H165319 1.154 2.162 9.075 0.0664 0.5407 0.1520 2915TIP3 H265320 1.285 2.131 9.144 1.3272 1.8171 -1.5829 2916TIP3 OH265321 7.511 7.870 3.723 -0.4332 0.3401 -0.0397 2916TIP3 H165322 7.482 7.800 3.665 0.2011 -0.2465 0.3421 2916TIP3 H265323 7.436 7.886 3.780 -0.9845 0.7688 -0.8613 2917TIP3 OH265324 5.271 6.290 11.541 0.3008 0.2839 -0.1604 2917TIP3 H165325 5.334 6.339 11.594 -0.9490 -0.6935 2.4059 2917TIP3 H265326 5.191 6.342 11.545 -0.3994 -0.8169 0.7260 2918TIP3 OH265327 8.935 3.450 0.558 -0.3640 0.0625 -0.3808 2918TIP3 H165328 8.983 3.401 0.491 -0.0637 -0.2864 0.0862 2918TIP3 H265329 8.849 3.408 0.560 -0.2962 -0.0764 -0.3803 2919TIP3 OH265330 1.025 5.964 12.448 -0.5307 -0.0201 -0.2542 2919TIP3 H165331 1.010 5.939 12.539 1.2465 -0.7520 -0.1262 2919TIP3 H265332 0.981 6.049 12.440 1.1833 1.2096 1.9745 2920TIP3 OH265333 7.966 5.836 10.432 -0.1371 -0.1329 -0.1129 2920TIP3 H165334 8.042 5.778 10.429 0.0087 0.0985 -1.0645 2920TIP3 H265335 7.911 5.808 10.359 -0.4395 0.4140 -0.0997 2921TIP3 OH265336 7.326 7.726 0.628 -0.4110 -0.4001 -0.3627 2921TIP3 H165337 7.293 7.794 0.568 0.9615 1.5064 0.9426 2921TIP3 H265338 7.278 7.740 0.709 0.8722 -0.0558 0.3581 2922TIP3 OH265339 11.296 4.006 9.479 -0.0587 -0.1781 -0.1405 2922TIP3 H165340 11.330 3.942 9.416 -0.5740 0.8187 -1.4765 2922TIP3 H265341 11.298 4.090 9.433 -1.2096 0.4624 0.8862 2923TIP3 OH265342 7.603 5.553 10.730 0.3174 -0.2059 -0.4545 2923TIP3 H165343 7.690 5.593 10.735 0.5290 -0.7213 0.1948 2923TIP3 H265344 7.589 5.515 10.817 0.3282 -1.9485 -1.1743 2924TIP3 OH265345 6.881 5.207 11.534 -0.3333 -0.1234 -0.9011 2924TIP3 H165346 6.958 5.164 11.571 0.0572 1.8259 0.7674 2924TIP3 H265347 6.909 5.298 11.520 -1.5865 0.0403 -2.7017 2925TIP3 OH265348 8.697 9.078 0.475 -0.0917 -0.2564 -0.1207 2925TIP3 H165349 8.789 9.073 0.451 -0.4697 -1.2105 -1.5367 2925TIP3 H265350 8.657 9.133 0.408 -0.4883 0.5023 0.7238 2926TIP3 OH265351 0.204 2.675 11.108 0.3514 0.0776 0.1732 2926TIP3 H165352 0.233 2.765 11.097 -1.5797 0.5941 -1.1649 2926TIP3 H265353 0.135 2.679 11.175 2.2062 -0.9080 2.2654 2927TIP3 OH265354 0.519 2.838 1.598 0.8239 0.0946 -0.1618 2927TIP3 H165355 0.529 2.931 1.619 1.0658 -0.2937 1.5733 2927TIP3 H265356 0.553 2.792 1.675 -0.0548 -1.4286 -0.6381 2928TIP3 OH265357 7.915 11.361 0.569 0.2259 -0.1035 0.3935 2928TIP3 H165358 7.845 11.314 0.524 0.5728 0.8044 -1.1678 2928TIP3 H265359 7.991 11.354 0.510 0.5478 1.5817 0.5485 2929TIP3 OH265360 8.382 11.305 9.112 -0.3962 0.3235 -0.0290 2929TIP3 H165361 8.400 11.375 9.049 -1.6633 -0.0037 -0.8043 2929TIP3 H265362 8.336 11.238 9.061 0.2200 -0.7958 0.8428 2930TIP3 OH265363 7.417 2.287 12.630 0.0019 -0.5162 -0.5008 2930TIP3 H165364 7.356 2.272 12.558 -0.5709 0.6561 -0.2756 2930TIP3 H265365 7.412 2.381 12.647 -0.7604 -0.9337 1.8465 2931TIP3 OH265366 10.512 2.537 1.939 0.3461 -0.2558 0.0238 2931TIP3 H165367 10.604 2.561 1.950 0.3712 -0.5889 0.5561 2931TIP3 H265368 10.504 2.451 1.979 0.1404 -0.9455 -1.4414 2932TIP3 OH265369 10.424 5.830 11.249 0.3063 -0.0963 0.6843 2932TIP3 H165370 10.332 5.830 11.223 0.1188 -1.8958 1.1717 2932TIP3 H265371 10.453 5.920 11.238 -1.7058 0.6565 1.2067 2933TIP3 OH265372 0.446 7.385 10.449 -0.4237 -0.0288 0.1226 2933TIP3 H165373 0.535 7.420 10.448 -0.0378 -0.9381 0.9727 2933TIP3 H265374 0.440 7.332 10.370 -0.3353 0.3312 -0.1269 2934TIP3 OH265375 10.465 10.828 10.493 -0.0704 -0.0429 0.2989 2934TIP3 H165376 10.521 10.889 10.444 -0.0100 -0.1672 0.2121 2934TIP3 H265377 10.444 10.760 10.430 -0.2394 -0.0471 0.3609 2935TIP3 OH265378 10.566 0.353 13.311 -0.3071 -0.0314 0.0408 2935TIP3 H165379 10.614 0.413 13.368 0.5430 0.0383 -0.7365 2935TIP3 H265380 10.622 0.342 13.234 -1.4073 -0.1673 -0.7672 2936TIP3 OH265381 0.879 7.875 10.294 0.1703 -0.1055 0.2612 2936TIP3 H165382 0.784 7.887 10.291 0.0882 0.1234 2.3861 2936TIP3 H265383 0.912 7.933 10.225 -1.1451 1.0423 0.5403 2937TIP3 OH265384 1.860 0.894 10.196 0.3235 -0.4551 0.3412 2937TIP3 H165385 1.878 0.800 10.194 0.0894 -0.5735 2.0723 2937TIP3 H265386 1.897 0.924 10.279 -0.4080 0.8084 0.2394 2938TIP3 OH265387 8.461 1.473 12.681 -0.1426 -0.6607 0.2794 2938TIP3 H165388 8.371 1.462 12.711 0.0394 1.0806 1.6960 2938TIP3 H265389 8.512 1.413 12.735 -0.3026 -0.5940 0.5081 2939TIP3 OH265390 8.962 2.589 8.393 -0.4070 -0.2848 0.0722 2939TIP3 H165391 9.054 2.606 8.376 -0.4311 -0.9563 -0.8059 2939TIP3 H265392 8.916 2.664 8.353 -0.2467 -0.0006 0.4246 2940TIP3 OH265393 0.217 4.458 12.145 -0.3309 -0.2337 0.1444 2940TIP3 H165394 0.235 4.496 12.231 0.2191 -0.5337 0.1598 2940TIP3 H265395 0.159 4.522 12.103 0.3253 0.4732 0.2952 2941TIP3 OH265396 0.839 11.235 11.439 0.5030 0.2183 0.0395 2941TIP3 H165397 0.887 11.236 11.356 0.0594 -0.3206 -0.2365 2941TIP3 H265398 0.808 11.325 11.450 0.8796 0.3798 -0.1888 2942TIP3 OH265399 7.212 3.817 10.017 -0.2029 -0.2476 0.2698 2942TIP3 H165400 7.170 3.878 10.077 0.7977 0.3519 0.3690 2942TIP3 H265401 7.297 3.857 9.997 -0.1189 -0.9164 -0.7664 2943TIP3 OH265402 0.639 3.785 9.109 -0.3298 -0.3204 -0.4066 2943TIP3 H165403 0.575 3.806 9.178 -0.8854 0.5954 -1.1775 2943TIP3 H265404 0.668 3.870 9.077 -0.1841 -0.7304 -1.3950 2944TIP3 OH265405 9.834 0.346 9.411 -0.0018 0.0129 -0.7142 2944TIP3 H165406 9.909 0.290 9.393 1.0148 1.0211 0.2208 2944TIP3 H265407 9.854 0.429 9.368 0.0325 0.7045 0.5774 2945TIP3 OH265408 1.190 1.813 10.461 0.5414 0.4786 -0.5028 2945TIP3 H165409 1.104 1.777 10.481 1.2859 -0.6025 0.9034 2945TIP3 H265410 1.200 1.887 10.520 0.7451 0.3393 -0.3606 2946TIP3 OH265411 4.796 4.796 1.465 0.0974 0.5508 -0.2614 2946TIP3 H165412 4.879 4.760 1.495 -0.1861 0.5514 0.5486 2946TIP3 H265413 4.730 4.736 1.501 -0.3953 1.8867 1.1751 2947TIP3 OH265414 2.560 8.922 9.017 0.0103 0.2722 -0.0891 2947TIP3 H165415 2.592 8.834 8.996 -0.2557 -0.1120 1.0412 2947TIP3 H265416 2.565 8.969 8.934 2.7577 0.0280 -0.1501 2948TIP3 OH265417 10.808 0.405 11.234 0.4315 -0.3611 0.0043 2948TIP3 H165418 10.816 0.381 11.141 1.6124 -2.4005 0.5803 2948TIP3 H265419 10.894 0.384 11.271 -0.0380 0.4109 1.5830 2949TIP3 OH265420 1.931 1.187 10.143 -0.3756 0.3921 0.1465 2949TIP3 H165421 1.995 1.255 10.160 -0.2325 0.2930 0.0030 2949TIP3 H265422 1.970 1.107 10.180 0.6670 -0.1617 -2.0222 2950TIP3 OH265423 10.331 1.574 12.019 0.4918 0.8617 -0.3719 2950TIP3 H165424 10.314 1.511 12.089 1.7711 1.2199 0.2803 2950TIP3 H265425 10.328 1.521 11.939 0.8275 0.0949 0.1075 2951TIP3 OH265426 11.092 5.476 11.407 -0.1059 -0.0983 -0.0341 2951TIP3 H165427 11.104 5.506 11.317 0.7734 -0.3086 0.0057 2951TIP3 H265428 11.126 5.387 11.408 0.9435 0.2892 0.7529 2952TIP3 OH265429 7.475 4.634 13.000 -0.1637 0.0860 0.1869 2952TIP3 H165430 7.439 4.625 12.912 -0.7934 -0.8738 0.5294 2952TIP3 H265431 7.550 4.574 13.001 -1.4466 -1.5854 0.9511 2953TIP3 OH265432 9.173 8.091 13.231 0.3736 -0.1758 -0.0028 2953TIP3 H165433 9.159 7.997 13.218 -0.7153 -0.0036 -0.2318 2953TIP3 H265434 9.219 8.097 13.314 0.7046 -0.9263 -0.1219 2954TIP3 OH265435 5.921 5.444 10.013 0.0553 0.1355 0.5051 2954TIP3 H165436 5.909 5.446 9.919 1.1345 -0.0762 0.3431 2954TIP3 H265437 5.874 5.365 10.042 0.5177 -0.3330 0.0043 2955TIP3 OH265438 7.819 0.562 7.994 -0.1635 0.0903 0.1339 2955TIP3 H165439 7.801 0.487 8.049 -1.1181 -0.0925 -0.3942 2955TIP3 H265440 7.903 0.595 8.024 -0.1079 -0.7131 0.8921 2956TIP3 OH265441 8.993 9.830 10.081 0.1675 0.3179 0.0017 2956TIP3 H165442 9.059 9.895 10.106 -0.1689 0.2467 1.1207 2956TIP3 H265443 8.963 9.858 9.995 0.6573 1.1530 0.0925 2957TIP3 OH265444 10.612 7.554 3.306 0.2043 0.2391 0.4527 2957TIP3 H165445 10.621 7.607 3.386 -1.0328 1.0163 0.1052 2957TIP3 H265446 10.598 7.618 3.236 1.2969 -0.4326 -0.4161 2958TIP3 OH265447 11.553 5.705 9.366 -0.0376 -0.1584 0.1975 2958TIP3 H165448 11.591 5.621 9.342 -0.2023 -0.6215 1.4692 2958TIP3 H265449 11.460 5.686 9.381 0.4462 -0.4382 3.4084 2959TIP3 OH265450 9.920 0.919 8.903 0.1494 -0.0755 0.4328 2959TIP3 H165451 9.864 0.992 8.927 -0.7384 -0.8900 0.9187 2959TIP3 H265452 9.959 0.945 8.819 0.6917 1.3864 1.0989 2960TIP3 OH265453 2.513 2.223 8.576 -1.3286 -0.6581 0.2350 2960TIP3 H165454 2.476 2.311 8.570 0.1340 0.0027 0.3886 2960TIP3 H265455 2.437 2.165 8.585 -2.2795 0.6652 1.1000 2961TIP3 OH265456 3.487 7.399 11.581 -0.2942 0.2541 -0.2846 2961TIP3 H165457 3.468 7.310 11.551 -0.5366 -0.5232 1.9498 2961TIP3 H265458 3.407 7.448 11.562 -1.5703 -0.9418 1.5917 2962TIP3 OH265459 1.527 2.110 13.549 0.2040 0.2324 0.0778 2962TIP3 H165460 1.596 2.045 13.553 -0.5578 -0.5539 1.0162 2962TIP3 H265461 1.572 2.194 13.559 1.1066 -0.1927 -0.3012 2963TIP3 OH265462 2.718 10.126 11.539 0.3515 0.5278 -0.3425 2963TIP3 H165463 2.678 10.051 11.583 0.8147 0.5942 0.2009 2963TIP3 H265464 2.807 10.097 11.518 0.4596 0.8487 -0.3341 2964TIP3 OH265465 1.828 9.591 0.072 0.4790 0.2604 -0.2294 2964TIP3 H165466 1.828 9.615 0.164 -0.8014 0.6336 -0.2996 2964TIP3 H265467 1.839 9.496 0.071 -0.0844 0.1870 0.3415 2965TIP3 OH265468 2.225 10.287 2.694 -0.3234 -0.2368 0.4259 2965TIP3 H165469 2.188 10.339 2.764 -0.2580 -0.7626 0.8611 2965TIP3 H265470 2.176 10.204 2.696 0.0263 -0.4551 0.1939 2966TIP3 OH265471 9.348 8.386 0.773 0.3248 0.3660 1.1405 2966TIP3 H165472 9.261 8.388 0.812 0.1414 -0.6038 0.8146 2966TIP3 H265473 9.356 8.468 0.725 -0.5859 0.2467 0.7842 2967TIP3 OH265474 0.725 7.923 11.958 0.1593 0.1997 0.1002 2967TIP3 H165475 0.809 7.962 11.981 0.3666 -0.7471 0.9880 2967TIP3 H265476 0.676 7.920 12.040 -0.8815 1.0081 -0.4527 2968TIP3 OH265477 11.589 1.990 13.012 -0.8706 -0.8461 -0.0368 2968TIP3 H165478 11.595 1.961 12.922 -2.4841 -1.2502 -0.0287 2968TIP3 H265479 11.503 1.961 13.042 -0.5909 -0.2376 1.4586 2969TIP3 OH265480 7.312 2.125 10.557 -0.7360 -0.1924 0.0915 2969TIP3 H165481 7.245 2.057 10.566 0.9936 -1.8891 0.8834 2969TIP3 H265482 7.380 2.085 10.503 1.2413 0.0716 2.2092 2970TIP3 OH265483 9.453 7.111 10.486 -0.4962 0.3294 0.2506 2970TIP3 H165484 9.536 7.113 10.533 -0.1367 1.0835 -0.3871 2970TIP3 H265485 9.451 7.194 10.437 0.0035 -1.1230 -2.4700 2971TIP3 OH265486 11.423 10.653 9.635 -0.0527 0.3690 -0.1505 2971TIP3 H165487 11.341 10.702 9.635 -1.5361 -1.8808 1.6343 2971TIP3 H265488 11.430 10.619 9.545 -1.0994 0.6056 -0.3382 2972TIP3 OH265489 1.856 2.734 11.318 0.2770 0.2202 -0.0237 2972TIP3 H165490 1.866 2.826 11.345 0.8693 0.3530 -0.6578 2972TIP3 H265491 1.843 2.739 11.223 -3.1094 -0.1468 0.3241 2973TIP3 OH265492 10.048 1.852 8.433 0.2918 0.1325 0.8128 2973TIP3 H165493 9.960 1.813 8.437 -0.0475 0.4599 -1.6894 2973TIP3 H265494 10.106 1.784 8.468 -0.6359 -1.4657 -0.5665 2974TIP3 OH265495 3.422 9.104 0.961 0.0940 0.5823 -0.0053 2974TIP3 H165496 3.422 9.021 1.009 0.2391 -2.0118 -4.0274 2974TIP3 H265497 3.512 9.135 0.968 0.6355 -0.8411 -0.2411 2975TIP3 OH265498 6.852 8.459 10.219 0.2270 -0.5505 0.6135 2975TIP3 H165499 6.765 8.420 10.233 -0.5329 1.5694 2.2932 2975TIP3 H265500 6.900 8.440 10.300 -0.2814 2.1435 1.6293 2976TIP3 OH265501 0.499 11.588 11.221 0.1896 -0.0575 0.2644 2976TIP3 H165502 0.487 11.680 11.247 -0.6709 -0.2487 0.5643 2976TIP3 H265503 0.548 11.593 11.138 -0.7745 0.7165 -0.2787 2977TIP3 OH265504 7.214 11.354 8.369 -0.3952 -0.0603 -0.2945 2977TIP3 H165505 7.301 11.315 8.381 -0.0188 0.3506 -1.5553 2977TIP3 H265506 7.230 11.449 8.370 -0.8733 0.0229 -0.2648 2978TIP3 OH265507 1.055 3.480 9.637 0.5989 -0.4341 -0.6579 2978TIP3 H165508 1.079 3.561 9.590 0.2863 -0.1342 -0.3090 2978TIP3 H265509 0.960 3.488 9.650 0.3067 -1.5481 -1.9239 2979TIP3 OH265510 2.462 10.803 12.687 -0.0732 -0.1537 -0.0434 2979TIP3 H165511 2.429 10.756 12.764 -1.2797 -1.0048 -1.0472 2979TIP3 H265512 2.525 10.865 12.723 0.3197 -1.3800 1.5103 2980TIP3 OH265513 7.904 2.475 13.287 -0.3850 0.2552 -0.7441 2980TIP3 H165514 7.845 2.472 13.362 -0.0621 0.2585 -0.4864 2980TIP3 H265515 7.975 2.534 13.315 -0.2097 0.1745 -1.0126 2981TIP3 OH265516 9.727 3.629 12.019 0.0947 0.3290 -0.9360 2981TIP3 H165517 9.685 3.659 11.938 0.1008 -1.4285 -1.6480 2981TIP3 H265518 9.820 3.640 12.003 0.1875 -1.4800 -1.8463 2982TIP3 OH265519 7.448 2.747 9.059 0.5412 0.2049 -0.0780 2982TIP3 H165520 7.411 2.774 8.974 0.1684 0.2581 0.0965 2982TIP3 H265521 7.455 2.652 9.053 -1.6931 -0.0759 0.6678 2983TIP3 OH265522 3.164 10.497 11.727 -0.2117 -0.6933 0.3726 2983TIP3 H165523 3.193 10.580 11.689 -1.3703 -0.5994 -0.3682 2983TIP3 H265524 3.192 10.431 11.664 0.3850 -0.8308 0.7796 2984TIP3 OH265525 5.430 0.343 0.517 0.0206 -0.1898 0.5556 2984TIP3 H165526 5.517 0.320 0.549 0.6503 -0.2936 -1.1080 2984TIP3 H265527 5.443 0.364 0.425 -1.5560 0.8406 0.5232 2985TIP3 OH265528 9.581 1.018 10.408 0.5256 -0.1253 0.4267 2985TIP3 H165529 9.524 1.067 10.349 -0.7948 -1.5079 0.4787 2985TIP3 H265530 9.583 0.929 10.372 -0.1191 -0.9502 2.2582 2986TIP3 OH265531 9.129 10.454 11.219 0.1987 0.2953 0.8061 2986TIP3 H165532 9.072 10.508 11.273 -0.6474 1.4601 -1.1505 2986TIP3 H265533 9.116 10.486 11.130 2.1712 -0.9735 -0.0171 2987TIP3 OH265534 8.241 7.700 11.226 -0.8885 0.2142 0.2086 2987TIP3 H165535 8.311 7.674 11.285 -0.2388 1.5516 0.0841 2987TIP3 H265536 8.226 7.624 11.170 -0.8847 -0.7476 1.4926 2988TIP3 OH265537 9.962 9.262 12.249 0.0076 1.0451 -0.3467 2988TIP3 H165538 10.010 9.217 12.179 -1.2902 -0.9998 0.0049 2988TIP3 H265539 9.975 9.355 12.230 -1.8042 0.6768 -4.4050 2989TIP3 OH265540 1.735 10.470 1.296 0.0394 0.1073 0.2955 2989TIP3 H165541 1.772 10.447 1.211 1.4267 -0.5619 1.0513 2989TIP3 H265542 1.748 10.392 1.350 1.2093 1.2479 1.7530 2990TIP3 OH265543 4.697 11.567 3.272 0.5604 0.1365 0.3555 2990TIP3 H165544 4.727 11.631 3.337 2.1819 -0.3423 0.1140 2990TIP3 H265545 4.668 11.621 3.198 0.3425 0.6347 0.7988 2991TIP3 OH265546 0.844 3.165 1.329 -0.4887 -0.1448 0.3972 2991TIP3 H165547 0.823 3.174 1.423 0.1191 0.3909 0.4873 2991TIP3 H265548 0.783 3.098 1.298 -2.6935 1.6448 0.5557 2992TIP3 OH265549 5.428 10.090 2.265 -0.1230 -0.2299 0.0164 2992TIP3 H165550 5.336 10.064 2.257 0.5776 -2.4924 -2.3650 2992TIP3 H265551 5.439 10.157 2.197 0.1742 -0.6640 -0.3698 2993TIP3 OH265552 5.078 3.414 1.626 -0.4230 -0.7571 0.2736 2993TIP3 H165553 5.073 3.318 1.634 -1.5520 -0.6701 0.8348 2993TIP3 H265554 5.009 3.435 1.563 0.6793 -0.4069 -0.8510 2994TIP3 OH265555 0.691 5.881 12.220 0.2795 0.0333 0.2136 2994TIP3 H165556 0.606 5.926 12.217 0.5084 0.4454 -0.1940 2994TIP3 H265557 0.671 5.790 12.201 -0.0620 0.1444 0.0451 2995TIP3 OH265558 5.595 5.136 10.951 -0.6956 0.1964 0.1900 2995TIP3 H165559 5.564 5.108 10.866 1.4883 -1.5249 -0.1536 2995TIP3 H265560 5.649 5.213 10.934 1.0342 -1.0511 -0.3095 2996TIP3 OH265561 9.555 3.553 9.481 0.1867 -0.4271 -0.4260 2996TIP3 H165562 9.600 3.485 9.531 0.5506 1.2206 1.6896 2996TIP3 H265563 9.464 3.526 9.478 0.4429 -1.3277 -0.1940 2997TIP3 OH265564 7.764 4.535 8.678 0.2972 -0.4124 0.2897 2997TIP3 H165565 7.697 4.602 8.666 0.7849 0.5429 2.4376 2997TIP3 H265566 7.797 4.519 8.590 -4.3321 -2.7703 -1.3250 2998TIP3 OH265567 11.602 2.323 3.676 0.1361 0.2188 0.0426 2998TIP3 H165568 11.639 2.293 3.593 -2.3311 0.3194 -1.1771 2998TIP3 H265569 11.573 2.412 3.658 -0.5736 0.1869 0.9564 2999TIP3 OH265570 4.745 7.401 1.389 0.2432 -0.1194 0.6206 2999TIP3 H165571 4.728 7.355 1.307 0.0731 -0.1336 0.6620 2999TIP3 H265572 4.704 7.487 1.378 -1.0847 -0.6408 1.2306 3000TIP3 OH265573 6.250 4.154 12.022 -0.0992 0.2809 0.2726 3000TIP3 H165574 6.223 4.082 11.965 -2.1820 -0.3887 1.9795 3000TIP3 H265575 6.305 4.112 12.089 0.0784 0.5895 0.3225 3001TIP3 OH265576 7.932 3.976 2.343 -0.5030 0.2051 0.1317 3001TIP3 H165577 7.895 4.050 2.391 -0.7151 0.5485 -0.5471 3001TIP3 H265578 7.961 4.014 2.260 -0.9746 -0.5490 -0.3809 3002TIP3 OH265579 10.536 5.894 0.294 0.4886 -0.0156 0.1785 3002TIP3 H165580 10.506 5.806 0.316 -0.6924 -0.3841 -2.5619 3002TIP3 H265581 10.608 5.881 0.233 0.3490 0.9257 -0.2109 3003TIP3 OH265582 6.318 7.314 9.899 0.4971 0.3594 -0.1156 3003TIP3 H165583 6.377 7.261 9.951 0.5702 1.2506 0.7365 3003TIP3 H265584 6.373 7.352 9.830 1.0390 1.4747 0.8827 3004TIP3 OH265585 3.500 2.848 12.891 0.6336 -0.2386 0.3369 3004TIP3 H165586 3.588 2.872 12.918 0.3618 1.4188 -0.1024 3004TIP3 H265587 3.449 2.851 12.973 1.0321 -1.5362 0.6464 3005TIP3 OH265588 0.440 6.249 0.453 0.6335 -0.4206 0.9477 3005TIP3 H165589 0.445 6.268 0.360 0.4416 0.3577 1.0930 3005TIP3 H265590 0.514 6.296 0.491 -0.0786 0.3876 1.3641 3006TIP3 OH265591 9.431 5.717 7.907 0.2204 0.4794 -0.1009 3006TIP3 H165592 9.518 5.719 7.867 -0.7063 0.3530 -2.2921 3006TIP3 H265593 9.406 5.624 7.906 -0.4383 0.6500 -0.7318 3007TIP3 OH265594 3.382 7.785 10.988 0.1993 -0.1160 -0.5331 3007TIP3 H165595 3.349 7.845 10.922 -1.7675 1.2674 1.5605 3007TIP3 H265596 3.305 7.740 11.021 0.9971 -0.2017 1.3453 3008TIP3 OH265597 1.076 10.353 10.139 0.2265 0.3412 -0.1250 3008TIP3 H165598 0.989 10.382 10.165 0.0714 -0.5382 0.3811 3008TIP3 H265599 1.130 10.432 10.144 -0.2917 0.6570 0.6869 3009TIP3 OH265600 10.448 3.221 12.873 0.0409 0.0884 -0.0124 3009TIP3 H165601 10.518 3.232 12.936 3.4466 -0.2272 -3.3888 3009TIP3 H265602 10.447 3.127 12.853 -0.6134 0.2422 -0.7780 3010TIP3 OH265603 9.062 3.314 8.837 0.5312 0.4291 0.0868 3010TIP3 H165604 9.140 3.360 8.869 0.7887 0.5046 -0.6322 3010TIP3 H265605 9.058 3.336 8.744 -1.6291 2.3102 0.5381 3011TIP3 OH265606 1.739 5.439 1.409 0.6030 -0.5862 0.3022 3011TIP3 H165607 1.661 5.466 1.457 0.3226 -0.7500 -0.0500 3011TIP3 H265608 1.786 5.381 1.469 -0.0920 -1.3410 0.1368 3012TIP3 OH265609 8.827 2.291 9.826 0.1376 0.2263 -0.1186 3012TIP3 H165610 8.810 2.385 9.830 -0.2732 0.1650 -0.3999 3012TIP3 H265611 8.762 2.257 9.765 -0.8678 -0.4914 1.2985 3013TIP3 OH265612 11.056 6.800 10.531 0.2216 0.5121 -0.2514 3013TIP3 H165613 11.134 6.783 10.583 -0.3960 0.1554 0.6024 3013TIP3 H265614 11.008 6.866 10.582 -0.7120 -0.3303 -0.0060 3014TIP3 OH265615 5.182 8.277 2.711 0.3485 0.2053 -0.0719 3014TIP3 H165616 5.228 8.354 2.676 0.0265 0.6758 0.5270 3014TIP3 H265617 5.149 8.306 2.796 1.4534 -1.0313 0.8222 3015TIP3 OH265618 1.394 0.288 10.240 -0.3033 0.2465 -0.3564 3015TIP3 H165619 1.410 0.277 10.146 -1.7400 -0.9073 -0.4899 3015TIP3 H265620 1.481 0.298 10.278 0.4013 -0.6805 -1.6496 3016TIP3 OH265621 0.985 1.951 11.819 -0.0513 -0.4364 -0.0006 3016TIP3 H165622 1.069 1.906 11.823 -0.1513 -0.6002 0.3696 3016TIP3 H265623 0.974 1.989 11.906 -0.2117 -0.1407 -0.1479 3017TIP3 OH265624 7.381 2.101 9.269 -0.1835 0.0373 -0.6725 3017TIP3 H165625 7.404 2.053 9.348 -0.0429 -1.3950 -1.5516 3017TIP3 H265626 7.323 2.043 9.221 -1.3154 1.4137 -1.0368 3018TIP3 OH265627 9.137 7.459 12.567 0.1861 0.5202 -0.1270 3018TIP3 H165628 9.115 7.552 12.570 1.7154 0.8583 1.8935 3018TIP3 H265629 9.211 7.454 12.507 0.0273 0.5644 -0.3300 3019TIP3 OH265630 7.167 11.415 11.672 0.3400 0.1039 0.3214 3019TIP3 H165631 7.231 11.407 11.743 -1.2470 -0.8825 1.7110 3019TIP3 H265632 7.112 11.489 11.698 -2.0424 -2.0214 1.7043 3020TIP3 OH265633 0.199 7.093 2.565 0.2498 0.8625 0.0791 3020TIP3 H165634 0.212 7.162 2.500 2.4644 -0.6267 -1.1960 3020TIP3 H265635 0.285 7.082 2.606 -0.2820 -0.5115 0.8973 3021TIP3 OH265636 8.148 1.727 11.014 -0.0875 -0.2402 0.4915 3021TIP3 H165637 8.157 1.807 11.067 0.9353 0.5284 -0.7846 3021TIP3 H265638 8.071 1.744 10.959 0.7328 0.3448 -0.5167 3022TIP3 OH265639 4.093 2.892 1.475 -0.0205 0.4774 0.0834 3022TIP3 H165640 4.099 2.807 1.432 -1.3102 0.4055 -0.0140 3022TIP3 H265641 4.175 2.936 1.455 -0.2989 0.1814 -1.9175 3023TIP3 OH265642 9.486 0.920 8.483 0.3354 -0.2809 -0.3284 3023TIP3 H165643 9.485 0.973 8.403 -0.2504 0.7576 0.3416 3023TIP3 H265644 9.416 0.856 8.470 -0.1796 0.2830 -0.4004 3024TIP3 OH265645 6.374 9.589 10.811 0.2776 0.2330 0.0316 3024TIP3 H165646 6.399 9.595 10.719 0.6392 -1.8361 -0.0426 3024TIP3 H265647 6.306 9.521 10.813 -0.0787 0.5993 1.2396 3025TIP3 OH265648 9.660 2.788 9.207 -0.2139 0.2774 -0.0321 3025TIP3 H165649 9.649 2.760 9.117 -0.1974 0.7132 -0.1713 3025TIP3 H265650 9.621 2.875 9.211 -1.0775 -0.1217 0.6157 3026TIP3 OH265651 8.779 6.755 9.420 0.4699 0.1069 -0.0462 3026TIP3 H165652 8.769 6.661 9.411 -1.1534 0.0918 1.5105 3026TIP3 H265653 8.873 6.769 9.432 0.7201 -1.2930 -0.3038 3027TIP3 OH265654 9.111 2.495 4.874 0.5925 -0.0975 -0.9107 3027TIP3 H165655 9.077 2.430 4.937 0.6877 0.2480 -0.4980 3027TIP3 H265656 9.035 2.518 4.821 -0.1288 1.4623 0.6832 3028TIP3 OH265657 2.519 8.097 8.451 -0.3110 -0.2480 0.5421 3028TIP3 H165658 2.474 8.013 8.449 -0.2993 -0.2502 0.2775 3028TIP3 H265659 2.607 8.079 8.420 -0.5544 -0.0016 -0.3395 3029TIP3 OH265660 10.633 9.251 12.274 0.1414 -0.7285 -0.8574 3029TIP3 H165661 10.590 9.178 12.230 -0.0236 -0.3066 -1.4074 3029TIP3 H265662 10.694 9.285 12.208 -1.3631 1.0322 -1.4292 3030TIP3 OH265663 11.073 9.626 9.994 0.1346 0.3068 0.1813 3030TIP3 H165664 11.064 9.712 10.036 -0.4657 0.3433 -0.0193 3030TIP3 H265665 10.997 9.577 10.023 0.8633 -0.4217 0.8954 3031TIP3 OH265666 2.485 8.341 10.175 -0.3834 0.1884 0.7931 3031TIP3 H165667 2.527 8.414 10.221 1.0793 -1.2447 1.8204 3031TIP3 H265668 2.391 8.355 10.190 -0.1404 1.7540 1.0842 3032TIP3 OH265669 8.708 3.250 12.670 0.0684 -0.5920 -0.6582 3032TIP3 H165670 8.678 3.312 12.736 1.6737 0.7374 -1.1093 3032TIP3 H265671 8.633 3.240 12.611 -0.3146 0.7162 -0.4223 3033TIP3 OH265672 2.997 3.768 9.415 -0.2510 0.2512 -0.1352 3033TIP3 H165673 3.022 3.682 9.450 0.1964 1.1482 1.8879 3033TIP3 H265674 3.060 3.784 9.345 -0.3329 -1.0430 -0.5397 3034TIP3 OH265675 7.977 0.331 0.155 -0.3937 -0.4171 -0.4882 3034TIP3 H165676 8.014 0.289 0.077 0.5949 2.2511 -1.5664 3034TIP3 H265677 7.902 0.381 0.123 -0.5806 -0.0702 0.4562 3035TIP3 OH265678 7.825 11.029 13.274 0.2633 -0.4428 -0.2508 3035TIP3 H165679 7.813 11.012 13.367 0.8504 -0.4426 -0.1715 3035TIP3 H265680 7.892 11.098 13.271 0.3917 -0.5865 -0.6786 3036TIP3 OH265681 6.013 7.063 11.322 0.3360 0.4253 -0.0341 3036TIP3 H165682 5.948 7.122 11.361 -1.9870 -1.6882 -0.5069 3036TIP3 H265683 6.044 7.010 11.395 -0.5197 -0.3654 -0.2235 3037TIP3 OH265684 2.716 11.364 9.661 -0.6558 -0.2146 0.0966 3037TIP3 H165685 2.674 11.343 9.578 -1.4021 1.3378 0.0610 3037TIP3 H265686 2.708 11.459 9.670 -0.8582 -0.3683 2.0774 3038TIP3 OH265687 6.007 1.574 0.522 -0.6117 -0.4770 -0.2439 3038TIP3 H165688 6.069 1.645 0.507 -0.7226 -0.5663 -1.1803 3038TIP3 H265689 5.977 1.587 0.611 1.3429 -0.8897 0.5246 3039TIP3 OH265690 8.813 10.014 12.959 0.2805 -0.6077 -0.4266 3039TIP3 H165691 8.775 10.058 12.883 -0.5261 2.2842 1.4830 3039TIP3 H265692 8.743 10.015 13.024 0.8909 -3.1629 0.3781 3040TIP3 OH265693 0.311 5.065 13.028 0.4206 -0.5266 0.1228 3040TIP3 H165694 0.366 5.131 12.986 -1.3518 1.1073 0.1977 3040TIP3 H265695 0.260 5.027 12.956 0.5549 -0.9301 0.2376 3041TIP3 OH265696 11.366 0.635 2.360 0.7567 0.0024 -0.1481 3041TIP3 H165697 11.313 0.647 2.439 1.3667 0.0997 0.2528 3041TIP3 H265698 11.456 0.650 2.389 1.0638 -0.6889 -0.7010 3042TIP3 OH265699 1.983 2.916 0.716 -0.9952 0.8896 0.2500 3042TIP3 H165700 1.931 2.838 0.698 0.6665 -0.3503 0.5426 3042TIP3 H265701 2.019 2.900 0.803 1.7144 0.5691 -0.8477 3043TIP3 OH265702 10.800 7.645 13.472 -0.2296 0.2801 -0.0476 3043TIP3 H165703 10.814 7.720 13.531 -4.0292 -1.1727 3.1640 3043TIP3 H265704 10.853 7.575 13.510 -1.1366 -0.1333 0.4774 3044TIP3 OH265705 5.299 3.762 10.599 0.3270 0.4327 0.0829 3044TIP3 H165706 5.392 3.781 10.593 0.5297 -0.8576 -1.8914 3044TIP3 H265707 5.289 3.712 10.680 1.4024 0.3136 0.1545 3045TIP3 OH265708 1.894 1.178 9.601 0.3975 -0.5128 0.0056 3045TIP3 H165709 1.860 1.267 9.611 2.0534 0.3827 -1.5756 3045TIP3 H265710 1.977 1.178 9.648 -0.3607 -1.7994 1.4428 3046TIP3 OH265711 3.922 10.638 9.856 -0.7252 0.4969 -0.1610 3046TIP3 H165712 3.835 10.667 9.885 -0.3047 0.1861 1.5478 3046TIP3 H265713 3.952 10.579 9.925 -0.0117 -1.0903 -1.7569 3047TIP3 OH265714 7.572 2.939 13.220 0.4138 0.0635 0.3280 3047TIP3 H165715 7.553 2.987 13.301 -0.7960 1.5454 -0.7582 3047TIP3 H265716 7.558 3.004 13.151 -0.4526 -1.6392 -1.1782 3048TIP3 OH265717 0.295 11.566 9.612 0.0819 -0.5092 -0.2493 3048TIP3 H165718 0.314 11.636 9.674 -1.1974 -0.7940 0.5041 3048TIP3 H265719 0.305 11.606 9.526 0.1217 0.3795 0.1617 3049TIP3 OH265720 10.758 2.145 9.646 0.2595 -0.1827 0.2745 3049TIP3 H165721 10.809 2.202 9.704 -1.6724 0.8301 1.0471 3049TIP3 H265722 10.667 2.161 9.670 -0.5536 -0.7244 -2.1867 3050TIP3 OH265723 3.283 4.570 9.497 -0.0201 -0.0549 -0.3463 3050TIP3 H165724 3.274 4.476 9.514 2.9723 -0.1741 1.3033 3050TIP3 H265725 3.343 4.575 9.422 -0.0244 0.5353 -0.3129 3051TIP3 OH265726 7.427 5.628 1.869 -0.0499 0.0383 0.2914 3051TIP3 H165727 7.392 5.541 1.890 0.3719 -0.1077 0.4050 3051TIP3 H265728 7.458 5.619 1.778 2.2016 -0.6624 1.0702 3052TIP3 OH265729 6.214 2.730 2.533 -0.0406 0.7318 -0.1305 3052TIP3 H165730 6.260 2.693 2.457 0.5153 0.8770 0.1321 3052TIP3 H265731 6.187 2.817 2.504 1.6936 1.4803 0.3976 3053TIP3 OH265732 0.782 3.021 9.544 0.2419 -0.4181 -0.6614 3053TIP3 H165733 0.835 3.098 9.565 -1.3544 0.5528 -0.0614 3053TIP3 H265734 0.832 2.947 9.578 1.3062 0.4423 -0.3203 3054TIP3 OH265735 10.095 1.947 10.114 0.2367 0.0101 -0.6228 3054TIP3 H165736 10.183 1.928 10.148 -0.4735 -1.8588 0.3222 3054TIP3 H265737 10.068 1.866 10.071 -1.4222 0.1818 0.0241 3055TIP3 OH265738 3.927 8.102 0.913 -0.2093 0.1101 -0.4340 3055TIP3 H165739 3.918 8.171 0.979 -0.5705 0.0725 -0.4424 3055TIP3 H265740 3.892 8.024 0.956 -2.4261 0.5064 -1.3657 3056TIP3 OH265741 8.895 5.632 10.867 0.2167 -0.0720 -0.2544 3056TIP3 H165742 8.835 5.640 10.941 0.9669 0.4634 0.3034 3056TIP3 H265743 8.941 5.716 10.865 0.2952 -0.1281 -1.2533 3057TIP3 OH265744 6.374 8.366 11.678 0.3174 0.2163 -0.0565 3057TIP3 H165745 6.430 8.335 11.749 0.7835 -0.8185 -0.8313 3057TIP3 H265746 6.292 8.391 11.720 0.5617 -0.4246 0.8367 3058TIP3 OH265747 5.292 10.203 13.482 0.0909 -0.0815 0.3208 3058TIP3 H165748 5.202 10.170 13.473 -0.4459 1.1411 0.9839 3058TIP3 H265749 5.313 10.190 13.574 0.4989 -0.1115 0.2253 3059TIP3 OH265750 10.874 11.094 11.563 -0.3262 -0.0428 0.6662 3059TIP3 H165751 10.826 11.134 11.490 0.8414 0.9629 0.4050 3059TIP3 H265752 10.841 11.139 11.641 -0.1859 0.2841 0.5406 3060TIP3 OH265753 0.231 2.233 0.060 -0.7823 1.0941 0.3415 3060TIP3 H165754 0.247 2.142 0.088 1.3868 1.4068 0.2845 3060TIP3 H265755 0.265 2.237 -0.029 0.8370 2.3701 0.9612 3061TIP3 OH265756 1.792 6.059 9.964 -0.3365 -0.1474 -0.9437 3061TIP3 H165757 1.823 6.013 10.042 0.3914 0.7042 -0.7100 3061TIP3 H265758 1.872 6.092 9.922 -0.7871 0.2313 -1.5206 3062TIP3 OH265759 2.278 8.708 10.478 0.3265 0.1829 0.3719 3062TIP3 H165760 2.211 8.651 10.439 1.2672 -0.5022 -0.2755 3062TIP3 H265761 2.254 8.712 10.570 -1.1826 0.7649 -0.0045 3063TIP3 OH265762 2.974 6.198 13.436 0.0244 0.1614 0.2634 3063TIP3 H165763 2.952 6.168 13.525 -2.4569 -0.9510 -0.6549 3063TIP3 H265764 2.893 6.234 13.402 0.4229 -1.0835 -2.1902 3064TIP3 OH265765 9.608 0.250 8.923 0.0733 0.1129 0.0747 3064TIP3 H165766 9.630 0.273 8.832 -0.7166 -2.1064 -0.7444 3064TIP3 H265767 9.665 0.305 8.976 0.9958 1.0367 -1.7755 3065TIP3 OH265768 10.705 1.515 9.729 1.0000 0.0873 0.0578 3065TIP3 H165769 10.758 1.469 9.663 1.0641 -0.4236 0.4569 3065TIP3 H265770 10.748 1.495 9.812 1.5895 1.6826 0.1540 3066TIP3 OH265771 6.309 7.551 8.626 0.4024 -0.6743 -0.0914 3066TIP3 H165772 6.392 7.551 8.578 1.4905 1.1868 1.6153 3066TIP3 H265773 6.244 7.526 8.561 1.9861 0.1292 -2.1053 3067TIP3 OH265774 0.614 0.480 11.238 0.8987 -0.5910 0.3769 3067TIP3 H165775 0.705 0.458 11.255 0.2460 -2.6852 1.5694 3067TIP3 H265776 0.565 0.401 11.261 -1.4105 1.0705 1.6167 3068TIP3 OH265777 4.733 2.686 1.292 0.1754 -0.3557 -0.4108 3068TIP3 H165778 4.781 2.692 1.374 1.3281 0.2289 -1.0968 3068TIP3 H265779 4.641 2.698 1.316 0.2462 -2.2486 1.0363 3069TIP3 OH265780 0.104 5.061 12.026 -0.5186 -0.3916 -0.6580 3069TIP3 H165781 0.126 5.077 11.935 1.3144 -2.0008 -0.5493 3069TIP3 H265782 0.105 5.148 12.067 -1.5415 0.3705 -2.1524 3070TIP3 OH265783 6.572 3.041 12.410 0.1159 -0.0266 0.1953 3070TIP3 H165784 6.625 2.995 12.346 -2.9705 -1.8743 -1.2569 3070TIP3 H265785 6.565 3.131 12.376 -0.3551 -0.6327 -1.3865 3071TIP3 OH265786 3.554 0.332 2.453 0.1571 0.3378 0.4944 3071TIP3 H165787 3.648 0.325 2.470 0.1828 0.6206 0.4873 3071TIP3 H265788 3.512 0.294 2.530 0.2648 -2.1297 -0.5705 3072TIP3 OH265789 7.098 2.072 8.496 0.1202 -0.1592 0.2282 3072TIP3 H165790 7.098 1.987 8.542 1.8909 0.3450 1.2589 3072TIP3 H265791 7.118 2.050 8.405 0.0234 -0.8962 0.3794 3073TIP3 OH265792 6.508 4.522 8.613 -0.3452 0.2330 0.2171 3073TIP3 H165793 6.427 4.472 8.627 0.3663 -0.8080 0.7629 3073TIP3 H265794 6.484 4.613 8.632 -1.4129 -0.0471 0.2621 3074TIP3 OH265795 1.318 9.154 12.053 0.1811 -0.2924 -0.1884 3074TIP3 H165796 1.410 9.131 12.038 0.4280 0.2350 0.4545 3074TIP3 H265797 1.318 9.202 12.136 -0.6814 -0.2993 -0.1702 3075TIP3 OH265798 0.622 5.629 11.845 -0.2035 -0.2926 0.6387 3075TIP3 H165799 0.528 5.614 11.836 0.2033 -2.1505 -1.3900 3075TIP3 H265800 0.649 5.572 11.917 -0.3377 -1.3720 -0.1455 3076TIP3 OH265801 4.786 3.907 12.619 0.5338 -0.0439 -0.1979 3076TIP3 H165802 4.820 3.960 12.548 -1.3936 1.3095 -0.1675 3076TIP3 H265803 4.763 3.823 12.578 0.2465 0.4171 -0.9892 3077TIP3 OH265804 8.586 8.806 12.618 -0.0405 -0.3809 0.4898 3077TIP3 H165805 8.588 8.710 12.618 0.2535 -0.3744 0.4749 3077TIP3 H265806 8.540 8.829 12.699 -2.8477 -0.5838 -0.9327 3078TIP3 OH265807 10.833 5.529 8.787 -0.2215 -0.3550 0.4026 3078TIP3 H165808 10.905 5.481 8.828 -0.0272 -0.5727 -0.1828 3078TIP3 H265809 10.875 5.597 8.735 -0.4884 0.2526 0.9777 3079TIP3 OH265810 7.261 3.301 2.246 -0.1437 0.2781 0.3642 3079TIP3 H165811 7.199 3.243 2.202 -0.7891 0.2327 1.3051 3079TIP3 H265812 7.338 3.302 2.189 -0.9558 0.2343 -0.7644 3080TIP3 OH265813 5.417 9.359 11.065 -0.0719 0.1465 -0.0805 3080TIP3 H165814 5.397 9.265 11.060 -0.2470 0.1206 0.8553 3080TIP3 H265815 5.361 9.392 11.135 -0.1581 0.9994 -0.5411 3081TIP3 OH265816 8.151 5.401 0.694 0.6041 0.6154 0.1293 3081TIP3 H165817 8.127 5.494 0.697 0.2331 0.5591 -0.5932 3081TIP3 H265818 8.235 5.400 0.647 0.3013 0.5490 -0.4284 3082TIP3 OH265819 8.122 4.197 8.339 0.6252 -0.0063 0.2721 3082TIP3 H165820 8.116 4.271 8.400 1.5789 0.0373 0.3251 3082TIP3 H265821 8.036 4.195 8.296 -0.1054 -0.1174 1.6894 3083TIP3 OH265822 10.534 7.629 0.214 -0.3199 -0.8712 0.0522 3083TIP3 H165823 10.551 7.536 0.228 0.6166 -0.9665 -1.5032 3083TIP3 H265824 10.621 7.668 0.207 -0.6979 -0.2268 -1.3459 3084TIP3 OH265825 4.262 7.021 12.988 0.5743 0.3226 -0.0779 3084TIP3 H165826 4.353 7.037 13.013 1.3487 -1.1540 -1.7967 3084TIP3 H265827 4.215 7.019 13.072 1.9983 1.6137 0.8140 3085TIP3 OH265828 5.501 4.949 10.166 -0.2042 -0.4165 -0.3867 3085TIP3 H165829 5.565 4.992 10.223 -1.5738 -0.2617 1.0926 3085TIP3 H265830 5.525 4.857 10.169 -0.5889 -0.4876 0.9144 3086TIP3 OH265831 0.334 1.331 3.677 -0.1021 0.8882 -0.9199 3086TIP3 H165832 0.404 1.266 3.685 -1.2466 -0.2983 -0.2922 3086TIP3 H265833 0.354 1.395 3.745 -0.6290 -0.4398 0.5465 3087TIP3 OH265834 7.826 1.209 0.523 0.6777 -0.2085 -0.0634 3087TIP3 H165835 7.787 1.241 0.442 0.3808 0.3080 0.2746 3087TIP3 H265836 7.911 1.252 0.528 0.6455 -0.1466 -0.0443 3088TIP3 OH265837 4.090 11.451 13.200 -0.3212 0.1043 0.4463 3088TIP3 H165838 4.173 11.465 13.246 -0.4628 1.8824 0.2649 3088TIP3 H265839 4.049 11.538 13.199 -0.9974 -0.1678 -1.7258 3089TIP3 OH265840 9.831 3.402 11.441 -0.8351 -0.5219 0.2052 3089TIP3 H165841 9.926 3.409 11.438 -0.9097 0.9074 0.4447 3089TIP3 H265842 9.813 3.339 11.510 -0.1128 1.6111 2.4533 3090TIP3 OH265843 0.826 3.549 11.333 0.1472 0.1399 0.5659 3090TIP3 H165844 0.745 3.567 11.285 -1.0358 0.6711 2.6670 3090TIP3 H265845 0.858 3.635 11.360 2.4764 0.1258 -1.7318 3091TIP3 OH265846 0.219 7.987 10.658 0.1817 -0.0648 0.6553 3091TIP3 H165847 0.250 8.033 10.579 -2.4012 -0.5916 -0.7776 3091TIP3 H265848 0.170 8.054 10.706 -1.3592 -0.5645 -0.1223 3092TIP3 OH265849 1.801 4.340 9.477 -0.1562 0.2789 -0.2824 3092TIP3 H165850 1.789 4.317 9.385 -2.0947 1.5907 -0.4287 3092TIP3 H265851 1.740 4.284 9.525 1.6895 -1.2556 0.4079 3093TIP3 OH265852 6.575 2.840 12.788 -0.2733 -0.2974 0.4924 3093TIP3 H165853 6.526 2.757 12.786 -0.5628 -0.1294 0.5100 3093TIP3 H265854 6.633 2.835 12.712 -1.8560 0.4168 -0.8189 3094TIP3 OH265855 9.213 5.231 9.164 0.1598 -0.8190 0.4439 3094TIP3 H165856 9.193 5.231 9.070 0.8924 -0.9124 0.2811 3094TIP3 H265857 9.191 5.319 9.194 2.9529 0.2957 -0.4995 3095TIP3 OH265858 7.465 2.119 11.530 -0.3584 -0.4114 -0.3156 3095TIP3 H165859 7.543 2.076 11.566 -1.1774 0.1114 2.2634 3095TIP3 H265860 7.473 2.210 11.559 -1.2433 -0.0306 -1.2350 3096TIP3 OH265861 7.882 4.137 9.922 -0.7079 0.6239 0.0695 3096TIP3 H165862 7.894 4.200 9.851 0.5239 1.8714 1.3309 3096TIP3 H265863 7.864 4.191 9.999 1.0354 -0.4790 1.3306 3097TIP3 OH265864 0.821 3.573 9.271 0.0329 -0.9021 -0.1210 3097TIP3 H165865 0.846 3.490 9.311 0.2628 0.2610 2.2706 3097TIP3 H265866 0.784 3.624 9.342 0.1212 1.1507 -1.4764 3098TIP3 OH265867 8.586 8.891 10.509 0.0520 0.1600 0.2962 3098TIP3 H165868 8.605 8.924 10.421 0.7280 -0.3181 0.2512 3098TIP3 H265869 8.543 8.807 10.495 -1.2916 0.8045 0.4162 3099TIP3 OH265870 2.463 1.709 11.794 -0.1323 -0.6558 0.3074 3099TIP3 H165871 2.479 1.648 11.722 -1.3927 1.2812 -1.7730 3099TIP3 H265872 2.393 1.669 11.845 -1.9201 -0.4462 -1.8111 3100TIP3 OH265873 0.838 10.391 12.402 0.0444 0.0579 0.7059 3100TIP3 H165874 0.750 10.363 12.426 0.2460 -1.9092 -0.5918 3100TIP3 H265875 0.850 10.473 12.448 -2.6682 0.6741 0.5278 3101TIP3 OH265876 9.947 3.812 10.602 0.0704 -0.6110 0.1063 3101TIP3 H165877 9.953 3.720 10.629 0.3221 -0.7732 -0.4775 3101TIP3 H265878 10.036 3.834 10.574 0.0771 -0.0974 0.5170 3102TIP3 OH265879 0.202 5.063 1.600 -0.0851 0.1949 -0.4660 3102TIP3 H165880 0.112 5.033 1.613 0.4160 -2.1749 -1.7921 3102TIP3 H265881 0.252 5.018 1.669 0.1957 0.8647 -0.2299 3103TIP3 OH265882 8.163 11.548 9.900 0.1230 -0.2237 0.3776 3103TIP3 H165883 8.152 11.626 9.846 -0.7103 -0.0889 0.7272 3103TIP3 H265884 8.230 11.572 9.964 1.0161 -0.3395 -0.4880 3104TIP3 OH265885 6.533 9.957 9.492 -0.1569 -0.3895 0.6265 3104TIP3 H165886 6.601 9.999 9.440 -0.7471 -0.8670 -0.5783 3104TIP3 H265887 6.538 9.864 9.468 -0.5945 -0.5836 1.2524 3105TIP3 OH265888 4.281 7.104 11.792 -0.2476 0.1345 -0.2306 3105TIP3 H165889 4.311 7.023 11.752 -1.0478 0.0266 -0.6149 3105TIP3 H265890 4.261 7.081 11.883 -1.9733 -0.4684 -0.7395 3106TIP3 OH265891 0.740 5.532 8.478 0.3165 -0.7894 0.2817 3106TIP3 H165892 0.730 5.488 8.394 1.8780 -0.0783 -0.3102 3106TIP3 H265893 0.668 5.594 8.482 1.1659 0.3412 -1.3005 3107TIP3 OH265894 2.364 2.884 11.933 0.1191 0.0493 0.6155 3107TIP3 H165895 2.404 2.810 11.886 0.1295 -1.0737 2.3131 3107TIP3 H265896 2.422 2.900 12.007 -1.1203 0.1824 1.5888 3108TIP3 OH265897 11.244 4.387 9.735 -0.1578 -0.0795 0.2956 3108TIP3 H165898 11.316 4.446 9.716 -0.9998 0.9320 0.1535 3108TIP3 H265899 11.279 4.300 9.718 0.6810 0.4629 -0.8685 3109TIP3 OH265900 1.123 2.840 8.576 -0.2856 -0.0339 -0.7962 3109TIP3 H165901 1.208 2.871 8.543 -0.4584 0.5766 -0.6743 3109TIP3 H265902 1.063 2.913 8.561 -0.2209 0.5595 1.4785 3110TIP3 OH265903 11.135 9.626 12.403 0.2734 -0.6461 -0.0669 3110TIP3 H165904 11.178 9.680 12.337 -0.8224 0.3149 -0.0276 3110TIP3 H265905 11.108 9.547 12.356 -0.1462 -0.1476 -0.6733 3111TIP3 OH265906 1.612 11.452 9.534 -0.7015 0.4394 0.2105 3111TIP3 H165907 1.553 11.440 9.608 0.3877 -0.2720 0.9985 3111TIP3 H265908 1.598 11.541 9.504 -1.4595 0.5879 1.0096 3112TIP3 OH265909 11.581 7.948 9.130 0.0495 -0.0853 0.1834 3112TIP3 H165910 11.661 7.918 9.086 0.3191 -0.0100 0.6189 3112TIP3 H265911 11.521 7.970 9.058 0.9635 1.3416 -0.1774 3113TIP3 OH265912 10.268 4.906 8.805 -0.3029 -0.4779 -0.2286 3113TIP3 H165913 10.318 4.919 8.886 -2.3840 -0.0951 1.0654 3113TIP3 H265914 10.219 4.825 8.819 -0.3792 -0.6332 -1.2893 3114TIP3 OH265915 9.621 3.166 11.709 -0.3485 -0.3037 -0.5347 3114TIP3 H165916 9.545 3.123 11.748 0.3529 -0.3697 0.8141 3114TIP3 H265917 9.684 3.095 11.695 1.5523 0.3272 3.4105 3115TIP3 OH265918 4.649 1.074 11.792 0.3990 0.8866 -0.0258 3115TIP3 H165919 4.716 1.105 11.852 1.3063 -1.4408 0.2554 3115TIP3 H265920 4.694 1.063 11.708 -0.0025 0.7998 -0.2369 3116TIP3 OH265921 5.372 3.186 0.298 0.5406 -0.0019 -0.3523 3116TIP3 H165922 5.390 3.093 0.316 -1.0804 -0.7182 -2.0732 3116TIP3 H265923 5.440 3.212 0.236 0.6871 -0.1903 -0.2713 3117TIP3 OH265924 11.399 1.006 9.498 -0.4434 -0.0248 0.4753 3117TIP3 H165925 11.373 0.923 9.457 -3.1476 -0.1251 2.1462 3117TIP3 H265926 11.494 0.999 9.509 -0.6349 -3.1391 1.0108 3118TIP3 OH265927 4.135 5.152 2.628 -0.4084 0.0502 0.7415 3118TIP3 H165928 4.165 5.082 2.569 -0.2301 -1.1263 2.1714 3118TIP3 H265929 4.071 5.200 2.576 1.8809 0.9724 -1.4717 3119TIP3 OH265930 4.099 9.995 11.160 0.1020 0.0639 0.2334 3119TIP3 H165931 4.031 10.001 11.093 -0.8784 1.6747 1.2954 3119TIP3 H265932 4.081 9.912 11.205 -1.6452 0.7712 0.9392 3120TIP3 OH265933 6.034 8.750 9.483 0.0929 -0.1319 0.0182 3120TIP3 H165934 6.051 8.713 9.569 2.0230 -0.6807 -0.5444 3120TIP3 H265935 5.940 8.772 9.484 0.1858 0.4734 2.4451 3121TIP3 OH265936 10.489 3.901 11.996 0.3997 0.0946 -0.7669 3121TIP3 H165937 10.460 3.965 11.931 0.9543 0.0923 -1.0231 3121TIP3 H265938 10.573 3.869 11.962 0.7814 0.2193 0.0410 3122TIP3 OH265939 0.260 10.875 8.936 -0.4085 -0.0236 -0.3692 3122TIP3 H165940 0.187 10.813 8.947 0.4629 -0.8381 1.2080 3122TIP3 H265941 0.308 10.870 9.019 0.7906 1.3529 -0.9462 3123TIP3 OH265942 0.290 9.635 9.874 0.7713 -0.7378 0.2235 3123TIP3 H165943 0.341 9.687 9.936 -0.1046 0.2647 0.1280 3123TIP3 H265944 0.213 9.689 9.855 1.1825 -0.8791 -2.0034 3124TIP3 OH265945 0.120 5.642 9.075 -0.0286 -0.2699 -0.2302 3124TIP3 H165946 0.057 5.679 9.137 1.2734 -0.8742 1.5189 3124TIP3 H265947 0.164 5.573 9.124 1.0649 -0.7758 -1.8495 3125TIP3 OH265948 4.658 1.393 13.322 0.2001 0.0472 -0.0417 3125TIP3 H165949 4.682 1.402 13.230 -0.3394 -1.7016 -0.3923 3125TIP3 H265950 4.720 1.449 13.369 0.3341 1.1464 -1.4718 3126TIP3 OH265951 3.051 0.776 10.333 0.0320 0.2760 -0.2922 3126TIP3 H165952 3.086 0.835 10.400 -0.0192 -2.3473 2.2972 3126TIP3 H265953 2.956 0.786 10.339 0.0472 0.4538 -0.3572 3127TIP3 OH265954 3.052 2.559 0.860 0.1534 0.3991 0.7343 3127TIP3 H165955 3.124 2.511 0.818 -1.1063 -0.7191 -0.2476 3127TIP3 H265956 3.091 2.641 0.888 1.7456 -0.0454 -0.0516 3128TIP3 OH265957 8.181 9.794 0.989 0.4060 0.5313 0.0622 3128TIP3 H165958 8.146 9.732 1.053 2.0351 -0.3417 0.1712 3128TIP3 H265959 8.184 9.878 1.036 -1.0151 0.5283 0.1944 3129TIP3 OH265960 7.372 11.575 0.405 -0.2254 0.4000 0.4517 3129TIP3 H165961 7.425 11.580 0.485 0.7457 -1.4096 -0.0259 3129TIP3 H265962 7.316 11.498 0.418 0.1710 -0.1099 -0.7219 3130TIP3 OH265963 3.039 10.735 0.033 0.2289 -0.1318 -0.1370 3130TIP3 H165964 2.977 10.662 0.041 -0.0849 0.0913 -0.5031 3130TIP3 H265965 3.054 10.765 0.123 -0.5390 0.0990 -0.0847 3131TIP3 OH265966 0.937 1.367 12.083 -0.1932 -0.4439 -0.3481 3131TIP3 H165967 0.959 1.426 12.011 0.9802 -1.6301 -1.0145 3131TIP3 H265968 1.016 1.366 12.138 -1.1270 0.5640 1.0782 3132TIP3 OH265969 11.159 0.779 11.085 0.2058 0.3549 0.0910 3132TIP3 H165970 11.097 0.766 11.014 -0.8057 0.3539 0.9418 3132TIP3 H265971 11.127 0.723 11.156 1.7465 -0.4189 0.2361 3133TIP3 OH265972 3.028 3.970 9.585 -0.2650 0.2340 -0.1702 3133TIP3 H165973 3.026 3.899 9.522 -0.8227 0.0771 0.0086 3133TIP3 H265974 2.948 3.957 9.637 0.5947 -0.1462 1.1192 3134TIP3 OH265975 3.215 4.410 3.117 0.0545 -0.4846 0.2152 3134TIP3 H165976 3.152 4.356 3.163 1.4611 -1.6665 0.8323 3134TIP3 H265977 3.299 4.392 3.160 0.9414 0.5049 -1.0096 3135TIP3 OH265978 0.761 2.348 10.826 0.3382 0.0254 -0.2347 3135TIP3 H165979 0.669 2.335 10.849 -0.0573 1.9654 -0.5455 3135TIP3 H265980 0.810 2.312 10.901 -0.6925 -0.1829 0.3567 3136TIP3 OH265981 0.487 3.021 9.636 -0.1048 0.2377 -0.3948 3136TIP3 H165982 0.543 2.994 9.564 0.2647 -1.2169 0.3958 3136TIP3 H265983 0.548 3.047 9.705 -0.4391 0.7885 -0.3024 3137TIP3 OH265984 0.385 9.790 10.089 0.9527 0.1615 -0.4400 3137TIP3 H165985 0.421 9.742 10.164 1.6888 -1.1353 -1.5656 3137TIP3 H265986 0.385 9.881 10.116 1.3651 -0.2655 1.0719 3138TIP3 OH265987 1.482 8.863 0.641 -0.1717 -0.8701 -0.1323 3138TIP3 H165988 1.469 8.789 0.583 -0.0140 -0.0984 -1.1773 3138TIP3 H265989 1.425 8.845 0.716 -0.2257 -1.9731 -0.4240 3139TIP3 OH265990 10.532 8.396 10.487 -0.0822 -0.6757 -0.4095 3139TIP3 H165991 10.500 8.481 10.516 0.1483 -0.1837 -1.5448 3139TIP3 H265992 10.503 8.335 10.554 1.1364 0.5108 1.2811 3140TIP3 OH265993 0.130 5.210 11.125 0.0898 0.9504 0.0046 3140TIP3 H165994 0.060 5.176 11.180 -1.1002 3.0052 -0.1465 3140TIP3 H265995 0.189 5.254 11.186 0.7681 0.0538 0.0184 3141TIP3 OH265996 10.016 1.270 1.170 -0.6115 0.6731 0.3702 3141TIP3 H165997 10.032 1.362 1.190 3.2020 0.4938 -0.9480 3141TIP3 H265998 9.989 1.269 1.078 -0.6980 0.5020 0.3970 3142TIP3 OH265999 0.015 1.206 11.170 -0.3596 0.5421 -0.0144 3142TIP3 H166000 0.040 1.140 11.235 -0.7436 0.9185 0.5187 3142TIP3 H266001 0.047 1.170 11.087 -1.9885 -1.0892 0.0103 3143TIP3 OH266002 6.703 0.540 12.692 -0.5898 0.7509 -0.5378 3143TIP3 H166003 6.769 0.547 12.623 -0.0993 0.3293 -0.1196 3143TIP3 H266004 6.724 0.610 12.753 -0.8927 0.9884 -0.7027 3144TIP3 OH266005 3.048 4.739 11.763 -0.1927 0.3111 -0.1879 3144TIP3 H166006 3.002 4.774 11.840 0.9356 1.9157 -0.2162 3144TIP3 H266007 3.120 4.688 11.799 1.0311 2.0161 -0.1509 3145TIP3 OH266008 1.966 9.428 8.813 -0.1660 -0.0205 0.1494 3145TIP3 H166009 1.932 9.380 8.888 -0.3257 0.4723 0.3958 3145TIP3 H266010 1.889 9.471 8.776 -0.3606 -1.4287 -1.1809 3146TIP3 OH266011 0.004 3.263 9.989 -0.1222 -0.0678 -0.6386 3146TIP3 H166012 0.070 3.321 9.950 -0.0399 -1.1172 -2.1552 3146TIP3 H266013 -0.070 3.268 9.928 -0.1544 -1.4361 -0.7346 3147TIP3 OH266014 8.467 0.628 0.557 -0.3761 0.1451 -0.1825 3147TIP3 H166015 8.468 0.721 0.578 0.9439 0.3616 -1.0835 3147TIP3 H266016 8.547 0.594 0.598 -1.4111 -0.8528 1.1095 3148TIP3 OH266017 10.860 10.303 12.404 -0.5145 0.2189 0.0583 3148TIP3 H166018 10.926 10.254 12.356 -0.4725 0.0870 0.2512 3148TIP3 H266019 10.778 10.283 12.359 -0.2835 1.2710 -0.8848 3149TIP3 OH266020 0.613 1.815 9.679 -0.3280 0.2465 -0.8383 3149TIP3 H166021 0.598 1.779 9.591 0.8194 2.1244 -1.8730 3149TIP3 H266022 0.619 1.909 9.665 -2.0288 0.7977 1.5733 3150TIP3 OH266023 9.973 6.855 8.776 -0.3458 -0.5735 0.1978 3150TIP3 H166024 10.028 6.892 8.707 -1.7842 -0.5769 -1.0080 3150TIP3 H266025 9.969 6.923 8.843 2.1889 -1.0867 1.0044 3151TIP3 OH266026 1.334 6.898 10.777 0.3984 0.0572 -0.0173 3151TIP3 H166027 1.316 6.900 10.871 2.0852 0.4961 0.3369 3151TIP3 H266028 1.408 6.959 10.766 -0.6321 1.0542 -1.8322 3152TIP3 OH266029 8.041 4.890 11.876 0.2696 0.4201 0.3699 3152TIP3 H166030 8.104 4.821 11.895 0.2594 0.8830 2.2913 3152TIP3 H266031 8.076 4.933 11.798 1.2411 -0.6169 0.2102 3153TIP3 OH266032 1.198 4.101 1.637 -0.0840 -0.1720 0.0608 3153TIP3 H166033 1.187 4.152 1.557 -1.1087 0.1919 0.4109 3153TIP3 H266034 1.239 4.019 1.609 -1.2525 -0.4270 -0.9771 3154TIP3 OH266035 2.896 1.599 8.962 0.0803 -0.6521 0.3560 3154TIP3 H166036 2.865 1.530 9.021 -1.3339 -0.6900 -0.3853 3154TIP3 H266037 2.817 1.648 8.939 0.5732 -0.7061 -1.5857 3155TIP3 OH266038 0.328 4.241 9.935 -0.4676 0.0691 -0.4193 3155TIP3 H166039 0.413 4.270 9.967 -0.1218 0.1672 -1.3751 3155TIP3 H266040 0.326 4.147 9.955 1.7644 -1.0040 -4.1044 3156TIP3 OH266041 6.294 3.770 1.596 0.3625 -0.2129 0.5429 3156TIP3 H166042 6.208 3.796 1.562 0.3139 1.5340 1.8732 3156TIP3 H266043 6.327 3.848 1.639 1.9767 -1.3041 1.3624 3157TIP3 OH266044 0.528 3.075 10.850 -0.1510 0.1312 -0.1765 3157TIP3 H166045 0.465 3.010 10.879 -1.1925 1.7984 1.5082 3157TIP3 H266046 0.562 3.114 10.930 2.7848 -0.3903 -1.0362 3158TIP3 OH266047 8.679 10.044 10.778 -0.7223 -0.1168 0.4768 3158TIP3 H166048 8.620 9.994 10.835 -3.1696 1.9102 -0.0505 3158TIP3 H266049 8.727 10.101 10.838 2.9901 -3.5561 1.2277 3159TIP3 OH266050 8.916 6.990 13.595 -0.0165 0.0198 -0.9745 3159TIP3 H166051 8.974 7.035 13.533 0.5610 0.3776 -0.1939 3159TIP3 H266052 8.836 7.042 13.594 -0.5273 -0.7553 -2.4240 3160TIP3 OH266053 0.931 0.669 9.996 0.4469 -0.4296 -0.0853 3160TIP3 H166054 1.004 0.668 10.058 0.0777 0.9054 0.3949 3160TIP3 H266055 0.963 0.619 9.921 1.8601 0.1009 0.1293 3161TIP3 OH266056 8.971 5.406 8.546 -0.0014 0.4496 -0.2575 3161TIP3 H166057 8.924 5.327 8.574 -0.5506 1.5591 2.2506 3161TIP3 H266058 8.912 5.478 8.568 2.1193 1.8084 1.4918 3162TIP3 OH266059 8.807 2.289 9.340 -0.3952 -0.5962 0.4582 3162TIP3 H166060 8.726 2.340 9.332 -0.4741 -0.7670 0.1380 3162TIP3 H266061 8.866 2.345 9.390 0.1948 0.6462 -1.5000 3163TIP3 OH266062 3.580 4.919 11.396 0.1189 -0.8492 0.1853 3163TIP3 H166063 3.603 5.002 11.354 -0.9229 -1.1063 -0.9407 3163TIP3 H266064 3.547 4.945 11.482 0.1829 -0.1224 0.0031 3164TIP3 OH266065 6.571 0.986 0.320 0.6939 0.3490 0.0697 3164TIP3 H166066 6.483 0.969 0.352 -0.2138 0.7394 -2.0336 3164TIP3 H266067 6.575 0.942 0.234 1.8920 1.8557 -0.7030 3165TIP3 OH266068 10.757 0.209 11.840 0.4218 0.4868 0.1067 3165TIP3 H166069 10.708 0.245 11.765 1.3520 1.7508 0.0855 3165TIP3 H266070 10.693 0.153 11.885 -1.0147 1.9487 -0.0111 3166TIP3 OH266071 11.510 3.647 10.767 -0.2159 0.1841 -0.0777 3166TIP3 H166072 11.469 3.717 10.716 0.2409 0.6714 0.2089 3166TIP3 H266073 11.529 3.688 10.852 -0.0951 -0.3362 0.1498 3167TIP3 OH266074 9.812 2.517 10.315 0.7762 0.1066 0.2018 3167TIP3 H166075 9.829 2.438 10.367 1.3408 -1.5257 -2.2625 3167TIP3 H266076 9.727 2.549 10.345 0.3929 -1.6349 1.0772 3168TIP3 OH266077 8.211 9.457 10.755 0.3833 0.0790 -0.0567 3168TIP3 H166078 8.221 9.442 10.661 0.4324 0.1080 -0.0562 3168TIP3 H266079 8.299 9.446 10.790 0.8472 2.3562 -0.3342 3169TIP3 OH266080 5.684 10.101 2.081 -0.0744 0.1816 -0.0067 3169TIP3 H166081 5.713 10.192 2.089 -0.5050 0.3750 -0.6219 3169TIP3 H266082 5.639 10.083 2.164 -1.4185 1.0515 -0.5150 3170TIP3 OH266083 6.888 2.918 0.448 0.3527 -0.2101 -0.1761 3170TIP3 H166084 6.853 2.869 0.522 1.8600 -0.2006 0.5839 3170TIP3 H266085 6.970 2.873 0.426 1.2127 1.2758 -0.1592 3171TIP3 OH266086 8.619 9.466 4.789 0.2989 -0.0968 0.1756 3171TIP3 H166087 8.561 9.426 4.724 0.5528 0.8035 -0.6275 3171TIP3 H266088 8.578 9.446 4.873 -0.6419 -0.3208 -0.3247 3172TIP3 OH266089 11.297 11.450 9.405 -0.6585 -0.0753 -0.5644 3172TIP3 H166090 11.377 11.452 9.352 1.3942 -0.4990 2.3114 3172TIP3 H266091 11.277 11.543 9.421 1.3561 0.1092 1.4625 3173TIP3 OH266092 3.402 2.678 9.746 0.2165 -0.6730 -0.5729 3173TIP3 H166093 3.380 2.763 9.785 0.3510 -0.2570 -1.3918 3173TIP3 H266094 3.366 2.614 9.808 1.7731 -0.0665 1.0422 3174TIP3 OH266095 8.153 10.917 10.108 0.4319 -0.3318 0.1101 3174TIP3 H166096 8.138 10.840 10.163 -0.4778 0.8987 1.6704 3174TIP3 H266097 8.174 10.987 10.170 1.9776 0.5337 -1.3265 3175TIP3 OH266098 6.519 2.813 0.761 -0.0837 0.6370 0.0464 3175TIP3 H166099 6.490 2.759 0.834 0.6003 0.8059 0.4529 3175TIP3 H266100 6.475 2.897 0.774 -0.6687 0.3773 -0.2436 3176TIP3 OH266101 4.633 2.848 12.492 0.2353 -0.3918 -0.3999 3176TIP3 H166102 4.539 2.843 12.502 0.3833 -0.4007 1.1242 3176TIP3 H266103 4.664 2.758 12.500 0.6002 -0.1137 1.9880 3177TIP3 OH266104 10.217 2.014 2.339 -0.1897 0.1283 0.6771 3177TIP3 H166105 10.291 1.974 2.294 0.6560 1.2943 0.9539 3177TIP3 H266106 10.167 1.941 2.374 0.9087 -0.6928 0.5838 3178TIP3 OH266107 2.072 0.103 2.642 -0.1090 0.4554 0.2065 3178TIP3 H166108 2.157 0.145 2.654 0.0896 -0.5735 2.8962 3178TIP3 H266109 2.037 0.144 2.562 2.6324 1.2848 -0.6952 3179TIP3 OH266110 7.982 2.161 8.907 0.4242 -0.0370 -0.4649 3179TIP3 H166111 7.949 2.160 8.817 0.4980 0.4416 -0.5002 3179TIP3 H266112 8.035 2.082 8.914 -1.0171 -1.0231 -0.2935 3180TIP3 OH266113 5.758 10.245 3.398 0.6263 0.0563 -0.1227 3180TIP3 H166114 5.672 10.252 3.355 1.0215 -1.1615 -1.1986 3180TIP3 H266115 5.749 10.297 3.478 -0.6087 1.2238 -0.9716 3181TIP3 OH266116 0.615 5.769 9.412 0.8589 0.3025 0.1056 3181TIP3 H166117 0.670 5.834 9.370 -1.2323 0.9344 -1.8689 3181TIP3 H266118 0.618 5.791 9.505 1.8514 1.9103 -0.2783 3182TIP3 OH266119 10.613 9.390 9.381 -0.4145 0.3110 -0.7243 3182TIP3 H166120 10.672 9.422 9.450 0.0686 -1.4411 -0.2873 3182TIP3 H266121 10.525 9.403 9.417 -0.1608 -1.8004 0.8828 3183TIP3 OH266122 8.491 6.027 8.893 -0.3258 0.0905 -0.0513 3183TIP3 H166123 8.503 6.061 8.804 -0.5511 -2.1903 -1.0339 3183TIP3 H266124 8.539 6.087 8.949 0.8979 0.8825 -1.8689 3184TIP3 OH266125 10.314 0.698 1.470 -0.0886 -0.0489 0.0105 3184TIP3 H166126 10.268 0.775 1.437 0.9442 0.7598 0.4100 3184TIP3 H266127 10.279 0.685 1.559 -1.4578 -1.0624 -0.6359 3185TIP3 OH266128 11.101 4.357 10.790 0.3965 -0.1714 0.1855 3185TIP3 H166129 11.186 4.315 10.783 0.1690 -0.6173 0.0505 3185TIP3 H266130 11.038 4.286 10.779 -0.0051 0.3609 -1.2208 3186TIP3 OH266131 3.273 7.478 9.092 -0.3637 0.3168 -0.3989 3186TIP3 H166132 3.249 7.516 9.008 0.4309 -1.2417 -1.3769 3186TIP3 H266133 3.193 7.436 9.123 -0.4361 0.1673 -0.7838 3187TIP3 OH266134 11.556 6.559 9.614 0.3443 -0.0685 0.2386 3187TIP3 H166135 11.566 6.652 9.595 0.2962 0.2878 1.8215 3187TIP3 H266136 11.464 6.549 9.638 0.6002 -0.3105 1.1467 3188TIP3 OH266137 9.139 4.876 12.354 0.0801 0.2201 -0.0251 3188TIP3 H166138 9.104 4.964 12.362 1.0101 0.7275 -1.1720 3188TIP3 H266139 9.218 4.876 12.408 -0.0060 0.0374 0.1032 3189TIP3 OH266140 2.952 0.937 12.221 0.2299 1.0036 -0.4206 3189TIP3 H166141 2.866 0.963 12.254 -0.6116 -0.6694 -1.2150 3189TIP3 H266142 2.952 0.963 12.129 0.9015 1.6858 -0.2458 3190TIP3 OH266143 0.452 8.256 10.646 -0.2474 0.3617 -0.6450 3190TIP3 H166144 0.500 8.327 10.689 -1.4820 0.8270 0.0323 3190TIP3 H266145 0.366 8.294 10.628 -0.9201 -0.9471 -0.3060 3191TIP3 OH266146 2.310 4.039 0.485 -0.1956 -0.3162 -0.9273 3191TIP3 H166147 2.342 4.129 0.478 -0.5619 -0.0396 0.6303 3191TIP3 H266148 2.242 4.033 0.419 1.5381 -0.2575 -2.8107 3192TIP3 OH266149 4.463 9.419 11.326 -0.4534 -0.7991 -0.2347 3192TIP3 H166150 4.473 9.377 11.411 -0.0061 -0.0609 0.0884 3192TIP3 H266151 4.539 9.477 11.318 -1.1465 0.1017 -0.5754 3193TIP3 OH266152 1.886 11.573 12.004 0.4344 -0.2397 0.6888 3193TIP3 H166153 1.895 11.635 11.931 -1.6975 -1.5162 -0.7683 3193TIP3 H266154 1.968 11.524 12.004 0.7167 0.1826 -0.4877 3194TIP3 OH266155 1.361 7.493 11.395 -0.0621 -0.4646 0.1216 3194TIP3 H166156 1.327 7.539 11.471 -0.5763 0.2191 -0.5038 3194TIP3 H266157 1.363 7.559 11.326 -1.5487 -1.5165 -1.0139 3195TIP3 OH266158 10.293 1.644 11.521 0.0365 -0.2847 0.0387 3195TIP3 H166159 10.204 1.677 11.510 -0.2770 -1.3059 -0.5635 3195TIP3 H266160 10.294 1.606 11.609 0.4809 1.5031 0.8548 3196TIP3 OH266161 9.931 4.862 12.664 -0.3118 -0.5410 -0.0322 3196TIP3 H166162 9.859 4.825 12.714 -2.7700 2.0594 -1.3617 3196TIP3 H266163 9.943 4.950 12.700 -0.5714 0.5309 -2.3882 3197TIP3 OH266164 5.765 10.221 10.782 0.6404 -0.2775 0.0994 3197TIP3 H166165 5.776 10.144 10.726 -0.7384 -0.8253 0.5312 3197TIP3 H266166 5.759 10.186 10.870 -2.4807 -0.0078 0.1144 3198TIP3 OH266167 2.575 9.464 11.074 0.9640 0.4075 -0.0375 3198TIP3 H166168 2.489 9.494 11.106 1.0932 1.6823 -0.8259 3198TIP3 H266169 2.638 9.505 11.133 1.1417 1.7810 -1.1220 3199TIP3 OH266170 5.398 3.471 0.412 0.7812 0.0402 0.1799 3199TIP3 H166171 5.377 3.379 0.427 -1.4784 0.3432 -0.6734 3199TIP3 H266172 5.491 3.479 0.433 0.5146 -1.9384 2.4031 3200TIP3 OH266173 0.017 4.750 1.917 0.1821 -0.0770 -0.5262 3200TIP3 H166174 0.000 4.822 1.979 -1.9902 0.0058 -1.1339 3200TIP3 H266175 0.093 4.705 1.953 0.5856 1.5296 0.7737 3201TIP3 OH266176 3.059 2.728 10.326 0.3680 -0.1357 -0.2198 3201TIP3 H166177 3.046 2.719 10.231 -0.4192 -1.1646 -0.0364 3201TIP3 H266178 3.115 2.654 10.350 -1.0160 -1.0487 0.3772 3202TIP3 OH266179 11.111 5.024 9.127 0.0166 0.4138 0.2678 3202TIP3 H166180 11.203 5.048 9.135 0.0876 1.9377 -3.2695 3202TIP3 H266181 11.112 4.944 9.074 -0.6665 1.4669 -1.4144 3203TIP3 OH266182 8.502 4.416 10.569 -0.2364 0.1814 0.4484 3203TIP3 H166183 8.431 4.473 10.540 0.3670 1.0511 0.6338 3203TIP3 H266184 8.540 4.382 10.487 -0.2158 0.5361 0.3080 3204TIP3 OH266185 9.272 6.775 0.963 -0.1490 0.2662 -0.6323 3204TIP3 H166186 9.236 6.701 1.012 0.2954 -0.4373 -1.3281 3204TIP3 H266187 9.312 6.734 0.886 -0.3236 1.2825 -1.2754 3205TIP3 OH266188 1.590 10.736 12.365 0.2179 -0.7157 0.5635 3205TIP3 H166189 1.599 10.676 12.439 -1.0097 -1.2106 0.3340 3205TIP3 H266190 1.658 10.802 12.379 0.0048 -0.7978 2.1174 3206TIP3 OH266191 5.028 4.306 2.355 -0.1241 0.4200 0.1995 3206TIP3 H166192 5.006 4.317 2.262 -1.2085 -0.6891 0.2963 3206TIP3 H266193 4.945 4.321 2.401 0.2850 0.4183 0.9555 3207TIP3 OH266194 11.530 2.673 9.546 0.6186 -0.4905 0.8002 3207TIP3 H166195 11.587 2.676 9.622 -0.2205 -1.3619 1.4893 3207TIP3 H266196 11.545 2.586 9.508 1.2050 0.0232 -0.1828 3208TIP3 OH266197 11.132 4.198 12.048 -0.1616 0.1001 0.0944 3208TIP3 H166198 11.075 4.272 12.071 -1.1527 -0.8787 0.9308 3208TIP3 H266199 11.082 4.148 11.984 -0.6849 -1.2552 1.4956 3209TIP3 OH266200 3.231 4.692 0.680 -0.5210 0.8947 0.2118 3209TIP3 H166201 3.274 4.649 0.754 -0.2940 -1.1671 -1.0236 3209TIP3 H266202 3.221 4.783 0.707 -1.2181 0.0518 3.0848 3210TIP3 OH266203 11.256 7.559 10.956 -0.0261 0.4622 0.7288 3210TIP3 H166204 11.212 7.498 11.016 2.1718 -2.2796 -0.2523 3210TIP3 H266205 11.284 7.505 10.882 -0.0817 3.1869 -1.4525 3211TIP3 OH266206 2.117 3.755 11.039 0.6001 -0.4553 0.1841 3211TIP3 H166207 2.196 3.705 11.019 0.6434 0.0392 -0.9815 3211TIP3 H266208 2.087 3.720 11.123 3.3001 0.8681 1.8493 3212TIP3 OH266209 10.194 7.535 1.316 0.2234 -0.2155 -0.7054 3212TIP3 H166210 10.210 7.537 1.221 0.4408 0.4202 -0.6651 3212TIP3 H266211 10.158 7.622 1.335 -0.7684 -0.6970 -0.3638 3213TIP3 OH266212 7.604 3.232 9.974 -0.4354 0.0327 0.5193 3213TIP3 H166213 7.610 3.325 9.948 -3.1822 0.2448 0.3587 3213TIP3 H266214 7.691 3.197 9.956 -0.1975 1.7927 -2.6773 3214TIP3 OH266215 5.422 4.949 11.222 0.4295 -0.1463 -0.2360 3214TIP3 H166216 5.383 4.862 11.231 3.3045 -1.3421 2.5383 3214TIP3 H266217 5.403 4.992 11.305 0.1570 1.4226 -1.0850 3215TIP3 OH266218 11.091 10.091 8.402 0.7574 -0.1104 -0.0439 3215TIP3 H166219 11.172 10.131 8.434 2.0604 -1.4811 -1.4606 3215TIP3 H266220 11.116 10.002 8.377 -1.6323 -1.2545 1.2984 3216TIP3 OH266221 2.589 4.495 8.626 0.4547 -0.4476 0.0397 3216TIP3 H166222 2.672 4.461 8.594 0.3651 0.3246 -1.0894 3216TIP3 H266223 2.591 4.588 8.602 -0.2021 -0.1366 1.1261 3217TIP3 OH266224 1.135 3.787 9.748 -0.0938 0.5768 0.0914 3217TIP3 H166225 1.211 3.728 9.747 -0.0913 0.5788 0.1372 3217TIP3 H266226 1.105 3.789 9.658 -0.0767 0.5268 0.0844 3218TIP3 OH266227 11.393 0.376 13.581 0.3709 -0.0899 0.0485 3218TIP3 H166228 11.318 0.417 13.623 -0.5438 -1.1909 -0.4843 3218TIP3 H266229 11.416 0.435 13.509 -0.0821 0.1602 0.1081 3219TIP3 OH266230 3.780 4.822 11.784 0.2900 -0.3294 -0.8490 3219TIP3 H166231 3.809 4.913 11.794 0.4415 -0.2740 -1.7156 3219TIP3 H266232 3.819 4.777 11.859 0.7629 0.1901 -0.7699 3220TIP3 OH266233 7.385 5.751 13.235 0.5416 -0.5921 -0.3333 3220TIP3 H166234 7.443 5.716 13.168 -1.1403 -2.3625 -0.9599 3220TIP3 H266235 7.427 5.729 13.318 0.6582 -2.0726 -0.7668 3221TIP3 OH266236 1.408 0.865 11.158 -0.2633 -0.3297 0.4708 3221TIP3 H166237 1.394 0.957 11.178 -0.1158 0.1233 -1.3728 3221TIP3 H266238 1.391 0.820 11.241 -1.4560 1.2318 1.1249 3222TIP3 OH266239 8.294 7.253 1.149 -0.4212 -0.2243 0.1084 3222TIP3 H166240 8.374 7.202 1.138 -0.0645 0.6544 -1.7176 3222TIP3 H266241 8.228 7.204 1.100 -0.5730 -0.0056 0.0955 3223TIP3 OH266242 4.158 8.858 11.763 -0.4557 -0.2151 -0.1682 3223TIP3 H166243 4.242 8.831 11.802 -0.0355 -0.3270 -1.1110 3223TIP3 H266244 4.127 8.929 11.819 0.3722 -0.0385 0.0862 3224TIP3 OH266245 7.390 8.455 10.330 0.3654 0.3365 -0.0090 3224TIP3 H166246 7.414 8.519 10.263 -0.5857 -1.4875 -2.2256 3224TIP3 H266247 7.299 8.475 10.351 1.1922 2.1538 2.3749 3225TIP3 OH266248 10.691 10.637 8.476 -1.0261 0.3697 0.1950 3225TIP3 H166249 10.614 10.583 8.460 -0.6596 0.2483 -1.4203 3225TIP3 H266250 10.764 10.584 8.446 -0.5152 1.1793 -0.0355 3226TIP3 OH266251 1.770 5.500 3.865 0.1143 0.1877 0.0588 3226TIP3 H166252 1.851 5.450 3.867 1.1020 1.7347 0.8121 3226TIP3 H266253 1.728 5.483 3.949 0.0805 0.0641 0.0170 3227TIP3 OH266254 11.512 4.894 11.073 -0.3857 0.1625 0.0873 3227TIP3 H166255 11.528 4.982 11.108 1.0724 -0.3012 0.6553 3227TIP3 H266256 11.531 4.903 10.980 1.7039 0.0443 0.4526 3228TIP3 OH266257 4.155 3.627 10.467 -0.1538 0.3315 0.2647 3228TIP3 H166258 4.162 3.537 10.436 0.1848 0.8688 -1.3090 3228TIP3 H266259 4.242 3.649 10.500 -0.1162 0.2452 0.2211 3229TIP3 OH266260 10.474 10.038 9.095 0.2348 -0.0314 0.1477 3229TIP3 H166261 10.461 10.024 9.188 -0.9974 -1.5357 -0.2231 3229TIP3 H266262 10.562 10.076 9.089 0.6253 -0.5692 1.8507 3230TIP3 OH266263 7.369 1.366 0.467 0.4884 0.5608 0.2154 3230TIP3 H166264 7.290 1.405 0.504 -0.4310 0.5932 -1.6362 3230TIP3 H266265 7.396 1.300 0.530 -0.2350 1.4614 1.5108 3231TIP3 OH266266 6.575 6.969 10.210 -0.1905 0.2624 0.1696 3231TIP3 H166267 6.617 6.916 10.278 1.9986 -2.3282 -2.8759 3231TIP3 H266268 6.496 6.920 10.186 0.7277 -0.6565 -1.1940 3232TIP3 OH266269 11.532 1.900 0.748 -0.6638 0.5450 0.6278 3232TIP3 H166270 11.557 1.960 0.677 1.0997 -0.9940 -0.1240 3232TIP3 H266271 11.611 1.850 0.767 -1.9818 -1.3706 1.4017 3233TIP3 OH266272 2.894 6.968 10.770 -0.0135 -0.5196 -0.5261 3233TIP3 H166273 2.988 6.967 10.787 -0.1227 0.7758 0.3508 3233TIP3 H266274 2.866 6.878 10.784 1.1269 -0.9788 -1.0394 3234TIP3 OH266275 10.390 3.701 8.993 0.3150 0.4857 0.1861 3234TIP3 H166276 10.337 3.622 8.987 -1.2128 1.2852 1.9673 3234TIP3 H266277 10.458 3.680 9.058 0.4848 0.3363 -0.0410 3235TIP3 OH266278 1.170 0.974 10.473 -0.0184 0.3608 -0.4015 3235TIP3 H166279 1.109 0.914 10.430 -0.6580 -0.4190 1.4738 3235TIP3 H266280 1.236 0.917 10.513 1.1547 1.1174 -1.2173 3236TIP3 OH266281 4.313 9.084 3.678 -0.0631 -0.1349 0.1009 3236TIP3 H166282 4.226 9.046 3.669 0.8102 -1.9748 -1.4152 3236TIP3 H266283 4.371 9.008 3.689 1.3688 1.0307 0.9581 3237TIP3 OH266284 2.868 8.097 9.068 -0.1086 0.0920 0.7047 3237TIP3 H166285 2.856 8.017 9.017 -0.2247 0.3340 0.3470 3237TIP3 H266286 2.865 8.167 9.003 4.1581 0.2052 0.3495 3238TIP3 OH266287 8.914 6.647 10.274 0.4671 0.1921 -0.4145 3238TIP3 H166288 8.862 6.644 10.194 -0.4134 0.2430 0.1401 3238TIP3 H266289 8.891 6.730 10.315 -1.8851 -1.3535 1.6723 3239TIP3 OH266290 0.863 2.650 11.123 -0.2231 -0.2211 0.8028 3239TIP3 H166291 0.850 2.662 11.029 0.3665 -0.4838 0.6862 3239TIP3 H266292 0.855 2.739 11.159 2.8591 0.4467 0.0881 3240TIP3 OH266293 4.754 0.863 10.663 0.6567 0.0965 0.3077 3240TIP3 H166294 4.703 0.854 10.743 1.1141 1.7879 0.8313 3240TIP3 H266295 4.820 0.794 10.668 -0.4256 -0.9563 0.4939 3241TIP3 OH266296 1.598 5.424 8.846 0.0556 -0.5593 -0.1484 3241TIP3 H166297 1.664 5.486 8.818 -0.0839 1.1519 2.8971 3241TIP3 H266298 1.645 5.358 8.897 -0.1875 -1.3764 -0.9346 3242TIP3 OH266299 8.256 1.907 3.814 -0.1143 0.1451 -0.4781 3242TIP3 H166300 8.331 1.899 3.873 -1.4940 -1.2389 1.2029 3242TIP3 H266301 8.189 1.951 3.867 -1.0821 -0.3139 -1.2947 3243TIP3 OH266302 9.057 4.824 11.792 0.1527 0.0044 0.3615 3243TIP3 H166303 8.972 4.865 11.775 0.5485 0.3464 -0.9507 3243TIP3 H266304 9.048 4.736 11.756 0.2796 -0.0363 0.4293 3244TIP3 OH266305 4.948 10.599 9.605 -0.4387 -0.1085 0.0940 3244TIP3 H166306 4.900 10.531 9.558 0.4007 -1.2268 0.8303 3244TIP3 H266307 4.880 10.648 9.652 -1.2029 0.4671 -1.4893 3245TIP3 OH266308 10.438 0.562 9.317 -0.3640 -0.4522 -0.5681 3245TIP3 H166309 10.429 0.604 9.232 -0.0834 -1.6239 -1.1966 3245TIP3 H266310 10.374 0.492 9.316 0.5215 -1.2861 -0.3270 3246TIP3 OH266311 1.513 5.030 9.321 0.2642 0.0336 0.2042 3246TIP3 H166312 1.451 5.020 9.249 0.0255 0.4098 0.3538 3246TIP3 H266313 1.578 4.962 9.307 0.2990 0.2008 -0.4543 3247TIP3 OH266314 8.012 3.446 9.173 -0.2710 0.1628 0.2240 3247TIP3 H166315 8.052 3.414 9.253 1.7392 2.2153 0.1453 3247TIP3 H266316 8.056 3.398 9.103 -1.2186 -0.8193 0.2910 3248TIP3 OH266317 0.389 3.016 9.046 -0.1198 -0.0431 -0.3904 3248TIP3 H166318 0.456 3.060 8.993 0.6317 -0.3685 0.2719 3248TIP3 H266319 0.318 2.998 8.984 -0.0939 1.3298 -0.8537 3249TIP3 OH266320 8.019 9.860 9.981 -0.3792 0.1527 0.1284 3249TIP3 H166321 8.062 9.777 10.001 -1.5524 -1.1634 -2.4208 3249TIP3 H266322 7.937 9.857 10.030 -0.2875 -0.0708 0.2680 3250TIP3 OH266323 0.157 6.141 9.811 0.4792 -0.3306 0.0636 3250TIP3 H166324 0.229 6.121 9.870 0.3371 -0.4266 0.2052 3250TIP3 H266325 0.132 6.231 9.832 -1.1525 -1.1320 1.8348 3251TIP3 OH266326 10.237 4.612 0.542 0.5319 0.6703 0.4776 3251TIP3 H166327 10.182 4.620 0.620 1.6737 1.6248 1.2380 3251TIP3 H266328 10.231 4.519 0.518 -0.4521 0.5169 1.2334 3252TIP3 OH266329 10.815 5.883 13.121 0.0776 0.1674 -0.1534 3252TIP3 H166330 10.804 5.800 13.075 0.9056 -1.3130 2.1563 3252TIP3 H266331 10.863 5.861 13.201 0.3702 2.8856 0.5439 3253TIP3 OH266332 3.115 7.367 12.993 -0.5201 -0.4350 -0.3170 3253TIP3 H166333 3.165 7.289 13.017 -2.1073 -1.6528 -0.7911 3253TIP3 H266334 3.179 7.438 12.994 1.6693 -2.1751 -2.7437 3254TIP3 OH266335 11.543 9.546 12.701 -0.7794 0.1202 -0.1638 3254TIP3 H166336 11.566 9.462 12.742 -0.0555 -0.4221 -1.6180 3254TIP3 H266337 11.490 9.523 12.625 -2.1698 1.1223 0.4536 3255TIP3 OH266338 10.186 3.095 9.101 -0.8883 -0.2082 0.4012 3255TIP3 H166339 10.278 3.067 9.103 -0.7234 0.1882 -0.5866 3255TIP3 H266340 10.147 3.056 9.179 0.1777 -0.1890 0.9687 3256TIP3 OH266341 4.247 9.074 10.193 0.3506 -0.2202 -0.0051 3256TIP3 H166342 4.179 9.139 10.209 -2.3257 -2.6745 -0.4215 3256TIP3 H266343 4.266 9.037 10.279 1.0036 0.3190 0.0832 3257TIP3 OH266344 0.038 9.102 11.533 -0.4140 0.1109 0.5803 3257TIP3 H166345 -0.034 9.106 11.596 -0.7601 0.2980 0.1759 3257TIP3 H266346 0.007 9.151 11.457 0.5005 0.9916 0.7514 3258TIP3 OH266347 2.600 9.274 9.507 0.0341 0.5591 0.2523 3258TIP3 H166348 2.524 9.321 9.475 -0.0204 0.0758 -0.3479 3258TIP3 H266349 2.601 9.192 9.457 1.3991 0.8972 -0.3376 3259TIP3 OH266350 10.298 3.093 8.433 -0.2829 0.0961 0.0331 3259TIP3 H166351 10.353 3.131 8.503 -0.6165 -0.1199 0.4167 3259TIP3 H266352 10.283 3.003 8.462 -1.4802 0.3757 0.3166 3260TIP3 OH266353 8.311 7.270 13.219 -0.1903 -0.2486 -0.3498 3260TIP3 H166354 8.303 7.264 13.124 0.6429 1.3618 -0.5623 3260TIP3 H266355 8.223 7.291 13.249 -0.3019 -0.0000 -0.8417 3261TIP3 OH266356 1.609 0.471 2.403 -0.3112 -0.1676 -0.0484 3261TIP3 H166357 1.568 0.424 2.331 0.8282 0.8123 -1.3930 3261TIP3 H266358 1.598 0.564 2.380 0.8224 0.1421 0.6038 3262TIP3 OH266359 4.982 4.779 11.368 -0.0745 0.2760 0.0711 3262TIP3 H166360 4.895 4.763 11.404 1.0157 -1.3215 2.2095 3262TIP3 H266361 5.029 4.822 11.439 1.4207 -0.5894 -0.3639 3263TIP3 OH266362 8.418 1.842 8.807 0.3990 0.3083 0.5763 3263TIP3 H166363 8.394 1.760 8.763 1.3176 0.1243 0.3958 3263TIP3 H266364 8.513 1.846 8.800 0.4066 1.1532 1.0214 3264TIP3 OH266365 2.164 8.824 1.798 0.4062 -0.0934 -0.5352 3264TIP3 H166366 2.211 8.751 1.837 -0.5106 -0.3138 0.1785 3264TIP3 H266367 2.168 8.894 1.864 -2.1920 -0.8665 0.5826 3265TIP3 OH266368 5.162 0.485 2.935 0.1831 0.2428 0.1284 3265TIP3 H166369 5.158 0.398 2.975 -0.0485 -0.0464 -0.5154 3265TIP3 H266370 5.071 0.506 2.914 0.3677 0.1206 -0.8259 3266TIP3 OH266371 6.896 3.030 10.471 -0.0338 1.0171 0.6385 3266TIP3 H166372 6.986 3.060 10.487 0.8683 -1.3282 0.3372 3266TIP3 H266373 6.841 3.094 10.516 1.7138 3.1571 -0.1042 3267TIP3 OH266374 8.362 3.681 10.666 -0.6164 0.7943 0.3879 3267TIP3 H166375 8.428 3.623 10.705 -1.2606 -0.4540 -0.3196 3267TIP3 H266376 8.410 3.762 10.648 0.6199 0.0799 0.3131 3268TIP3 OH266377 5.215 10.663 3.107 0.0453 0.4890 0.1328 3268TIP3 H166378 5.231 10.658 3.013 2.4190 1.4894 0.4161 3268TIP3 H266379 5.197 10.755 3.124 1.1505 0.5947 0.8277 3269TIP3 OH266380 5.778 8.033 11.388 -0.8651 -0.3532 -0.3370 3269TIP3 H166381 5.768 8.104 11.325 0.5994 -0.0635 -0.2621 3269TIP3 H266382 5.698 7.981 11.377 -1.7250 0.9919 -0.7519 3270TIP3 OH266383 8.651 6.270 11.229 -0.3223 0.7533 -0.4879 3270TIP3 H166384 8.675 6.225 11.310 -0.8436 0.2199 -0.6287 3270TIP3 H266385 8.701 6.352 11.232 -0.5356 0.8665 0.5026 3271TIP3 OH266386 4.591 1.960 9.354 0.6398 -0.2072 0.1544 3271TIP3 H166387 4.610 1.988 9.265 -0.6279 -1.6692 -0.6080 3271TIP3 H266388 4.675 1.929 9.388 0.7125 -1.8197 -1.3750 3272TIP3 OH266389 7.045 6.803 12.941 -0.1529 0.3741 -0.2824 3272TIP3 H166390 6.995 6.884 12.938 0.6043 0.8983 0.7215 3272TIP3 H266391 7.107 6.815 13.013 0.5913 -0.7358 -0.7044 3273TIP3 OH266392 11.130 5.639 0.118 -0.9760 -0.3584 0.0074 3273TIP3 H166393 11.132 5.576 0.046 -1.2835 -0.9602 0.5161 3273TIP3 H266394 11.191 5.708 0.092 -0.9312 -0.6730 -0.7318 3274TIP3 OH266395 10.046 7.969 8.398 -0.0062 0.2692 0.1431 3274TIP3 H166396 10.061 8.027 8.324 -0.9815 0.0452 -0.2459 3274TIP3 H266397 9.953 7.977 8.416 -0.4813 -2.1845 -0.8127 3275TIP3 OH266398 0.455 0.028 0.170 -0.8489 0.5333 -0.2919 3275TIP3 H166399 0.395 -0.045 0.151 -2.4687 2.1154 -1.5966 3275TIP3 H266400 0.461 0.076 0.088 1.3997 1.0774 0.1250 3276TIP3 OH266401 2.922 1.192 9.641 0.1312 -0.1794 -0.2071 3276TIP3 H166402 2.979 1.244 9.698 0.6255 -0.3409 -0.5501 3276TIP3 H266403 2.951 1.212 9.552 -1.9744 1.6740 -0.5685 3277TIP3 OH266404 10.986 3.366 12.439 -0.3212 0.1328 0.1580 3277TIP3 H166405 10.981 3.321 12.524 -3.5295 -3.3051 -1.5476 3277TIP3 H266406 10.907 3.419 12.435 1.2668 2.6551 0.3506 3278TIP3 OH266407 8.711 3.429 9.074 0.3187 0.3343 0.1279 3278TIP3 H166408 8.746 3.474 8.996 0.2392 1.1493 0.5541 3278TIP3 H266409 8.637 3.483 9.102 0.7370 0.4002 1.1472 3279TIP3 OH266410 1.416 1.627 9.133 -0.1665 -0.6418 -0.0805 3279TIP3 H166411 1.381 1.659 9.050 2.5118 1.5522 -0.5274 3279TIP3 H266412 1.374 1.683 9.199 -0.9798 -1.2109 -0.0996 3280TIP3 OH266413 10.934 7.509 12.140 0.4240 -0.3332 0.4484 3280TIP3 H166414 11.018 7.521 12.097 1.2930 -0.2795 2.1036 3280TIP3 H266415 10.876 7.573 12.098 1.2856 -0.1305 -0.4546 3281TIP3 OH266416 0.951 5.257 13.209 -0.0274 -0.3883 -0.0604 3281TIP3 H166417 0.940 5.260 13.304 -0.4992 -1.6294 -0.0605 3281TIP3 H266418 0.870 5.219 13.176 -0.2629 0.9315 -1.0577 3282TIP3 OH266419 2.775 0.042 9.777 -0.2564 -0.0254 -0.4051 3282TIP3 H166420 2.783 0.137 9.789 -1.5661 0.0368 0.1536 3282TIP3 H266421 2.693 0.020 9.822 0.1838 -1.4681 -0.2875 3283TIP3 OH266422 1.795 3.735 10.220 0.9672 -0.0934 -0.6977 3283TIP3 H166423 1.788 3.780 10.136 1.6199 0.4036 -0.4932 3283TIP3 H266424 1.707 3.740 10.258 0.9969 0.8770 -0.7474 3284TIP3 OH266425 9.874 10.794 11.669 -0.1366 0.6075 0.3351 3284TIP3 H166426 9.908 10.714 11.631 -1.3926 0.4025 -0.4058 3284TIP3 H266427 9.835 10.767 11.752 0.2826 0.6100 0.5314 3285TIP3 OH266428 1.504 8.193 10.135 0.5453 0.0532 0.3390 3285TIP3 H166429 1.524 8.286 10.131 2.9559 -0.3922 0.3815 3285TIP3 H266430 1.496 8.174 10.228 3.2329 -0.2942 0.5745 3286TIP3 OH266431 1.777 5.966 0.775 0.0626 -0.4385 -0.5600 3286TIP3 H166432 1.814 6.054 0.788 -0.0089 -0.6697 1.5650 3286TIP3 H266433 1.685 5.975 0.801 -0.6875 -0.5664 -2.9209 3287TIP3 OH266434 4.192 4.483 9.221 0.2587 0.1618 -0.4955 3287TIP3 H166435 4.265 4.434 9.184 1.1776 -0.6991 2.1682 3287TIP3 H266436 4.139 4.416 9.265 0.3503 1.2296 1.3701 3288TIP3 OH266437 0.985 6.548 13.012 0.0989 0.2576 -0.2579 3288TIP3 H166438 0.926 6.594 12.952 0.6322 0.9561 -0.2604 3288TIP3 H266439 1.067 6.538 12.962 0.2239 -0.0437 0.0044 3289TIP3 OH266440 4.857 3.703 12.255 -0.2665 0.2065 0.8841 3289TIP3 H166441 4.919 3.650 12.304 0.6328 0.5245 0.1113 3289TIP3 H266442 4.884 3.793 12.272 1.2486 0.3258 -1.5997 3290TIP3 OH266443 6.782 4.712 4.284 -0.5432 0.7683 0.0327 3290TIP3 H166444 6.714 4.693 4.220 -0.3881 -0.6570 0.2608 3290TIP3 H266445 6.848 4.761 4.235 -0.6038 0.0280 -0.7955 3291TIP3 OH266446 11.552 5.960 9.216 -0.1232 0.1257 -0.9350 3291TIP3 H166447 11.508 5.888 9.260 1.5690 -0.1726 0.3755 3291TIP3 H266448 11.577 6.020 9.287 1.2195 0.4555 -1.6545 3292TIP3 OH266449 8.444 5.803 8.383 0.6446 -0.2093 0.7833 3292TIP3 H166450 8.379 5.787 8.315 2.0659 -0.6842 -0.5384 3292TIP3 H266451 8.476 5.891 8.365 0.4765 -0.0283 1.3441 3293TIP3 OH266452 5.397 10.001 12.625 0.0887 0.0491 -0.2523 3293TIP3 H166453 5.323 10.022 12.682 -0.1977 0.2644 -0.6897 3293TIP3 H266454 5.376 10.045 12.542 1.9211 2.2960 0.3737 3294TIP3 OH266455 10.382 3.493 8.704 0.4880 -0.1004 0.2156 3294TIP3 H166456 10.400 3.415 8.652 -1.0558 0.3845 -1.1303 3294TIP3 H266457 10.412 3.566 8.651 -1.1846 0.4122 -0.0954 3295TIP3 OH266458 7.454 6.446 1.070 0.1599 0.0053 -0.2619 3295TIP3 H166459 7.476 6.379 1.135 0.7528 1.5734 1.2302 3295TIP3 H266460 7.517 6.516 1.086 -1.0578 1.3417 -1.1229 3296TIP3 OH266461 3.672 5.392 1.245 -0.2208 -0.0146 0.2879 3296TIP3 H166462 3.639 5.320 1.192 -2.4061 1.3346 -0.3151 3296TIP3 H266463 3.765 5.399 1.222 -0.3658 -1.5364 -0.8786 3297TIP3 OH266464 6.821 9.690 9.607 -0.6498 -0.4963 -0.1201 3297TIP3 H166465 6.775 9.621 9.559 0.9695 -1.6009 -0.1490 3297TIP3 H266466 6.888 9.721 9.546 0.6699 -1.0935 1.0020 3298TIP3 OH266467 2.478 5.229 11.800 0.0508 0.1215 -0.2231 3298TIP3 H166468 2.495 5.316 11.763 0.3233 -0.8187 -2.4602 3298TIP3 H266469 2.392 5.236 11.841 0.6071 1.7525 0.7603 3299TIP3 OH266470 10.308 10.294 1.945 -0.6241 0.1090 -0.8009 3299TIP3 H166471 10.400 10.273 1.934 -0.5108 0.4089 -0.4277 3299TIP3 H266472 10.264 10.246 1.875 -0.1486 0.2475 -1.2022 3300TIP3 OH266473 0.853 0.355 11.268 -0.0434 -0.1911 0.2134 3300TIP3 H166474 0.863 0.284 11.332 -0.1577 -0.5919 -0.2090 3300TIP3 H266475 0.942 0.367 11.233 -0.0316 -0.1596 0.2546 3301TIP3 OH266476 7.605 7.966 3.144 -0.1253 -0.5952 0.2716 3301TIP3 H166477 7.649 8.028 3.087 -0.6535 0.5225 1.0523 3301TIP3 H266478 7.652 7.884 3.131 0.1706 -0.2081 -1.2706 3302TIP3 OH266479 1.196 3.381 13.163 0.0066 0.0134 0.0199 3302TIP3 H166480 1.256 3.371 13.090 0.1073 -0.6272 0.1872 3302TIP3 H266481 1.226 3.318 13.228 0.0008 0.6723 0.6729 3303TIP3 OH266482 0.573 3.475 11.132 -0.1930 -0.4885 0.5663 3303TIP3 H166483 0.488 3.457 11.172 -0.3851 0.1882 0.4728 3303TIP3 H266484 0.617 3.390 11.130 -1.4425 -1.1333 -0.7385 3304TIP3 OH266485 4.432 11.411 11.028 -0.3423 -0.6741 0.0387 3304TIP3 H166486 4.355 11.357 11.007 -2.7797 1.5610 2.4469 3304TIP3 H266487 4.444 11.399 11.122 -0.4657 2.2038 0.5071 3305TIP3 OH266488 7.100 2.207 10.144 0.4890 0.2139 0.3748 3305TIP3 H166489 7.078 2.136 10.084 0.6557 1.4511 -1.2159 3305TIP3 H266490 7.043 2.193 10.219 -1.7517 0.1516 -1.2327 3306TIP3 OH266491 4.944 2.989 0.247 -0.5023 0.1991 -0.2088 3306TIP3 H166492 5.011 3.040 0.292 1.6960 -0.6796 -2.2437 3306TIP3 H266493 4.923 3.040 0.169 -0.6510 -0.4793 -0.6208 3307TIP3 OH266494 1.297 10.970 11.841 -0.5156 0.4714 -0.5002 3307TIP3 H166495 1.253 10.905 11.786 -1.4012 -0.4068 1.1906 3307TIP3 H266496 1.240 10.981 11.916 1.2626 0.6754 0.8939 3308TIP3 OH266497 11.435 6.455 11.013 -0.3643 0.5400 -0.1823 3308TIP3 H166498 11.343 6.479 11.023 0.1367 2.3348 0.6250 3308TIP3 H266499 11.452 6.459 10.919 -0.7566 1.7666 -0.2176 3309TIP3 OH266500 4.440 6.229 8.867 -0.3778 0.6011 0.3379 3309TIP3 H166501 4.427 6.147 8.914 -0.3394 -0.0781 -0.7806 3309TIP3 H266502 4.369 6.232 8.803 0.1741 0.9511 -0.2862 3310TIP3 OH266503 2.107 9.652 12.899 -0.1380 0.8852 0.6940 3310TIP3 H166504 2.190 9.695 12.920 0.0531 0.6980 0.3520 3310TIP3 H266505 2.070 9.704 12.828 0.7682 -0.2698 -0.6916 3311TIP3 OH266506 10.854 5.221 1.149 -0.7137 -0.0194 -0.0969 3311TIP3 H166507 10.763 5.211 1.124 -0.9502 0.8318 0.3974 3311TIP3 H266508 10.903 5.175 1.081 -1.4920 -0.2680 -0.4966 3312TIP3 OH266509 9.046 0.282 8.858 0.1078 0.3095 -0.4154 3312TIP3 H166510 9.018 0.228 8.784 0.7373 0.2985 -0.6474 3312TIP3 H266511 9.031 0.372 8.829 -0.9698 0.2745 -0.0187 3313TIP3 OH266512 3.653 0.646 10.430 0.6867 0.8813 -0.7620 3313TIP3 H166513 3.626 0.558 10.403 0.4265 1.2050 -1.5990 3313TIP3 H266514 3.748 0.643 10.433 0.6450 0.0459 1.0989 3314TIP3 OH266515 3.704 5.475 12.819 -0.1030 0.1547 -0.9352 3314TIP3 H166516 3.721 5.381 12.810 -0.1258 0.0959 -0.3861 3314TIP3 H266517 3.609 5.483 12.809 -0.1637 0.0542 -0.4579 3315TIP3 OH266518 4.502 6.308 9.753 -0.1327 0.1688 0.4080 3315TIP3 H166519 4.489 6.271 9.840 0.4847 0.1129 0.4791 3315TIP3 H266520 4.575 6.259 9.716 -0.4307 0.1507 -0.1705 3316TIP3 OH266521 7.799 0.045 9.917 0.1937 -0.1876 -0.0674 3316TIP3 H166522 7.827 0.041 9.826 0.7348 -0.6246 0.1127 3316TIP3 H266523 7.743 0.122 9.921 1.6424 0.9289 -0.3728 3317TIP3 OH266524 1.813 4.148 11.859 0.5580 0.8875 0.3063 3317TIP3 H166525 1.770 4.179 11.939 -1.0689 1.0155 -0.5639 3317TIP3 H266526 1.821 4.227 11.805 -2.2786 0.1904 -1.3309 3318TIP3 OH266527 3.121 11.128 4.996 0.1514 0.2607 -0.1675 3318TIP3 H166528 3.044 11.138 4.940 -0.2540 1.5287 0.5797 3318TIP3 H266529 3.141 11.217 5.025 0.6163 -0.3136 1.3570 3319TIP3 OH266530 11.415 3.738 10.321 -0.0504 0.7187 0.0982 3319TIP3 H166531 11.492 3.692 10.290 -0.7131 -0.0350 -0.4718 3319TIP3 H266532 11.341 3.694 10.278 -1.0372 -0.3925 2.7200 3320TIP3 OH266533 2.222 3.703 9.746 0.3126 -0.0702 0.4567 3320TIP3 H166534 2.261 3.740 9.666 1.6775 -0.5648 0.8668 3320TIP3 H266535 2.297 3.675 9.798 -0.6111 -1.1000 1.2769 3321TIP3 OH266536 6.871 0.433 0.778 -0.3033 -0.1774 -0.1266 3321TIP3 H166537 6.854 0.464 0.689 -1.6975 0.7179 0.4153 3321TIP3 H266538 6.917 0.350 0.766 2.1187 1.2477 -1.6705 3322TIP3 OH266539 2.790 9.056 9.923 0.0827 -0.2261 -0.3991 3322TIP3 H166540 2.878 9.018 9.921 -0.3582 -1.4434 1.1109 3322TIP3 H266541 2.739 8.994 9.975 -1.5713 0.6801 -0.8908 3323TIP3 OH266542 7.586 1.212 10.963 0.1834 -0.0342 -0.4949 3323TIP3 H166543 7.631 1.149 11.020 0.0262 -0.7885 -1.1803 3323TIP3 H266544 7.494 1.183 10.965 -0.6613 2.3355 2.0622 3324TIP3 OH266545 9.030 1.170 11.140 -0.2344 0.1609 -0.3589 3324TIP3 H166546 9.018 1.206 11.228 -2.7476 -0.0308 -0.5578 3324TIP3 H266547 9.038 1.246 11.083 0.8831 0.2888 -0.0460 3325TIP3 OH266548 0.189 6.051 12.313 -0.2842 -0.1285 0.4372 3325TIP3 H166549 0.269 6.047 12.261 -0.6737 1.9683 -0.4235 3325TIP3 H266550 0.132 6.111 12.265 -1.3377 0.5223 2.3783 3326TIP3 OH266551 0.848 2.770 8.562 0.3128 -0.2048 -0.4709 3326TIP3 H166552 0.807 2.832 8.622 -1.2029 -1.7155 0.1382 3326TIP3 H266553 0.935 2.755 8.599 -0.2911 -0.4655 0.9168 3327TIP3 OH266554 6.181 4.554 10.191 0.7680 -0.1211 -0.6713 3327TIP3 H166555 6.138 4.577 10.109 -0.4739 1.3026 0.3397 3327TIP3 H266556 6.239 4.628 10.210 1.6496 -0.8018 -0.6572 3328TIP3 OH266557 7.064 3.798 9.007 0.0815 -0.7653 0.1072 3328TIP3 H166558 7.056 3.850 8.927 0.1930 -0.8034 0.0711 3328TIP3 H266559 6.998 3.833 9.066 1.3368 0.6360 0.7475 3329TIP3 OH266560 0.536 4.406 9.342 -0.2058 0.5582 -0.2191 3329TIP3 H166561 0.445 4.390 9.317 -0.5435 0.0540 1.2224 3329TIP3 H266562 0.587 4.368 9.271 -1.1124 1.3038 -1.3012 3330TIP3 OH266563 0.885 4.344 13.340 -0.2211 -0.1035 -0.0168 3330TIP3 H166564 0.970 4.373 13.373 0.8758 -0.0418 -2.6023 3330TIP3 H266565 0.895 4.250 13.327 0.3614 0.2298 -2.4994 3331TIP3 OH266566 6.858 6.430 10.237 -0.7366 0.2869 0.5496 3331TIP3 H166567 6.843 6.383 10.318 -1.9687 0.2890 0.3457 3331TIP3 H266568 6.862 6.362 10.170 2.1630 0.1067 0.7793 3332TIP3 OH266569 9.122 5.251 9.615 -0.1145 -0.4514 0.0764 3332TIP3 H166570 9.179 5.177 9.597 -1.2799 -1.5300 0.6446 3332TIP3 H266571 9.171 5.305 9.676 0.5533 -1.0066 0.0438 3333TIP3 OH266572 3.773 7.599 2.590 0.3407 0.1666 -0.1756 3333TIP3 H166573 3.733 7.666 2.535 0.4164 0.8561 0.5963 3333TIP3 H266574 3.715 7.592 2.666 -0.1849 -1.3285 -0.6791 3334TIP3 OH266575 0.642 6.446 2.259 -0.9538 -0.6929 0.1821 3334TIP3 H166576 0.570 6.508 2.269 -1.1363 -0.9203 0.2787 3334TIP3 H266577 0.632 6.385 2.332 0.6008 0.5109 1.4797 3335TIP3 OH266578 0.264 5.867 3.633 -0.0799 -0.0471 -0.0639 3335TIP3 H166579 0.356 5.883 3.614 -0.0205 0.5634 0.6943 3335TIP3 H266580 0.264 5.791 3.690 -0.0594 -0.1564 -0.2093 3336TIP3 OH266581 8.874 3.518 11.153 0.2840 0.3962 0.1447 3336TIP3 H166582 8.939 3.448 11.141 -0.2052 -0.0534 0.1010 3336TIP3 H266583 8.912 3.594 11.108 1.2757 0.4533 1.0483 3337TIP3 OH266584 8.801 3.225 8.696 0.0948 -0.6132 0.3884 3337TIP3 H166585 8.790 3.143 8.648 -2.5942 -0.1033 -0.0310 3337TIP3 H266586 8.867 3.273 8.646 -1.1759 -0.9223 -1.7236 3338TIP3 OH266587 5.542 7.987 8.936 -0.3719 -0.0535 0.1331 3338TIP3 H166588 5.566 7.967 8.846 -1.0801 -1.6898 0.2681 3338TIP3 H266589 5.621 8.026 8.974 0.7736 -1.6304 -0.5208 3339TIP3 OH266590 10.928 4.340 9.804 -0.3877 -0.0830 0.1467 3339TIP3 H166591 10.968 4.298 9.880 0.0906 -1.0563 -0.6290 3339TIP3 H266592 10.991 4.326 9.733 -0.5196 1.3830 -0.2911 3340TIP3 OH266593 0.621 2.829 10.585 -0.3537 -0.0538 0.3968 3340TIP3 H166594 0.626 2.748 10.635 0.9853 0.4249 1.0813 3340TIP3 H266595 0.673 2.892 10.635 -0.0538 0.7996 -0.9363 3341TIP3 OH266596 0.417 11.584 9.913 0.1118 0.6255 0.3110 3341TIP3 H166597 0.354 11.541 9.970 -0.0227 0.6791 0.2049 3341TIP3 H266598 0.392 11.677 9.915 -0.2420 0.5463 -0.2779 3342TIP3 OH266599 6.682 3.572 1.655 0.0369 -0.5422 -0.1676 3342TIP3 H166600 6.661 3.480 1.639 -0.9202 -0.2127 -0.9171 3342TIP3 H266601 6.679 3.581 1.750 1.4676 -1.5750 -0.0011 3343TIP3 OH266602 3.002 4.144 2.929 -0.5535 -0.2155 -0.1167 3343TIP3 H166603 2.918 4.116 2.892 -0.5861 -0.9556 0.4957 3343TIP3 H266604 2.997 4.120 3.022 0.2076 0.0312 -0.0029 3344TIP3 OH266605 7.067 8.445 11.199 -0.3903 -0.2069 0.0014 3344TIP3 H166606 7.050 8.534 11.170 0.0242 -0.2549 -0.3930 3344TIP3 H266607 7.158 8.446 11.229 -1.0917 0.1132 2.3130 3345TIP3 OH266608 11.011 6.718 12.179 -0.3121 0.4288 -0.5139 3345TIP3 H166609 10.932 6.725 12.125 -0.0169 0.7541 -0.9058 3345TIP3 H266610 11.067 6.656 12.133 -1.3878 -1.9063 1.0843 3346TIP3 OH266611 9.150 9.877 3.871 0.6230 -0.0990 -0.1481 3346TIP3 H166612 9.202 9.822 3.929 -0.5829 -2.0236 -0.8198 3346TIP3 H266613 9.103 9.936 3.930 0.2176 -1.3223 0.7892 3347TIP3 OH266614 11.612 8.280 0.506 -0.4522 0.8128 -0.3207 3347TIP3 H166615 11.545 8.345 0.531 -1.6115 0.5990 -2.6084 3347TIP3 H266616 11.576 8.238 0.428 1.1912 -1.2140 -0.0611 3348TIP3 OH266617 3.738 5.158 9.781 0.0270 -0.1953 -0.2157 3348TIP3 H166618 3.695 5.243 9.773 0.9061 0.3256 0.3788 3348TIP3 H266619 3.699 5.118 9.859 -1.9515 -1.3151 -1.6852 3349TIP3 OH266620 8.140 7.753 0.329 0.5821 1.1590 0.2287 3349TIP3 H166621 8.198 7.690 0.286 0.0297 -0.5478 1.8250 3349TIP3 H266622 8.176 7.762 0.418 0.0290 2.2793 0.3545 3350TIP3 OH266623 1.431 8.383 0.477 -0.3756 -0.1012 0.3936 3350TIP3 H166624 1.460 8.460 0.429 0.6751 -0.8041 -0.1543 3350TIP3 H266625 1.469 8.393 0.564 0.8098 -0.5719 -0.0478 3351TIP3 OH266626 8.403 9.840 10.676 0.0862 0.4234 -0.0442 3351TIP3 H166627 8.315 9.849 10.712 0.7037 -0.3894 1.7546 3351TIP3 H266628 8.460 9.885 10.738 1.2390 -1.4007 0.3199 3352TIP3 OH266629 3.513 8.944 11.442 0.6641 -0.2983 0.6914 3352TIP3 H166630 3.427 8.982 11.456 0.5369 -0.1062 -0.5141 3352TIP3 H266631 3.496 8.855 11.412 0.8558 -0.0059 -0.3037 3353TIP3 OH266632 10.067 11.258 1.420 0.0225 0.4144 0.1994 3353TIP3 H166633 10.024 11.261 1.335 1.0914 2.1687 -0.3300 3353TIP3 H266634 10.016 11.318 1.475 1.1620 1.7631 -0.1590 3354TIP3 OH266635 1.729 3.505 3.010 -0.1223 0.2915 0.4347 3354TIP3 H166636 1.647 3.468 3.042 -0.9116 0.2023 -1.5580 3354TIP3 H266637 1.709 3.597 2.993 1.0907 1.0779 2.8094 3355TIP3 OH266638 3.609 4.028 12.892 -0.5873 -0.3745 -1.0141 3355TIP3 H166639 3.530 4.066 12.851 -1.6478 -1.1771 0.2178 3355TIP3 H266640 3.613 3.939 12.857 0.2200 -0.1074 -1.6344 3356TIP3 OH266641 1.895 1.711 11.012 0.3173 -0.0084 -0.0563 3356TIP3 H166642 1.841 1.661 11.073 1.7807 -1.9548 -0.2669 3356TIP3 H266643 1.939 1.776 11.067 -0.8972 0.4819 0.3759 3357TIP3 OH266644 11.365 8.443 13.389 0.0595 -0.2011 0.2839 3357TIP3 H166645 11.442 8.448 13.445 -0.8151 0.4684 1.4828 3357TIP3 H266646 11.331 8.533 13.387 0.3084 -0.1108 -1.7054 3358TIP3 OH266647 10.735 10.060 1.931 -0.1278 0.1334 0.3679 3358TIP3 H166648 10.828 10.037 1.931 0.1211 1.0877 -0.5801 3358TIP3 H266649 10.690 9.977 1.949 0.8307 -0.6938 -0.9229 3359TIP3 OH266650 11.530 11.304 12.170 0.0026 0.0316 -0.1866 3359TIP3 H166651 11.479 11.352 12.105 0.9552 0.5665 -0.5594 3359TIP3 H266652 11.587 11.247 12.118 -0.1944 -0.5458 0.2218 3360TIP3 OH266653 3.405 6.374 13.286 0.6825 -0.1394 0.8195 3360TIP3 H166654 3.312 6.355 13.294 0.9350 -1.3776 1.0689 3360TIP3 H266655 3.447 6.288 13.285 1.8218 0.3983 0.7101 3361TIP3 OH266656 9.293 8.863 8.691 0.1302 -0.0707 -0.1437 3361TIP3 H166657 9.362 8.887 8.629 -0.8185 -0.5503 -1.4169 3361TIP3 H266658 9.268 8.774 8.666 0.8961 -0.9680 2.0224 3362TIP3 OH266659 5.847 5.543 9.738 0.1937 0.3476 -0.2812 3362TIP3 H166660 5.865 5.630 9.702 -0.6040 1.4293 1.7293 3362TIP3 H266661 5.760 5.520 9.704 1.4064 -0.8426 -2.7933 3363TIP3 OH266662 7.794 0.035 9.634 0.0697 -0.0120 -0.5117 3363TIP3 H166663 7.823 0.112 9.586 -1.6647 0.6522 -0.5586 3363TIP3 H266664 7.812 -0.038 9.575 1.7233 0.3175 -0.4707 3364TIP3 OH266665 1.307 3.992 10.737 0.2724 -0.5430 -0.2559 3364TIP3 H166666 1.245 4.056 10.701 -0.5602 0.0424 2.0868 3364TIP3 H266667 1.319 3.929 10.666 -1.9559 0.0602 -1.2610 3365TIP3 OH266668 6.698 6.119 10.860 0.4901 -0.2455 0.1633 3365TIP3 H166669 6.733 6.056 10.797 1.2397 0.0016 0.3243 3365TIP3 H266670 6.608 6.134 10.831 -0.0212 -2.0748 0.6510 3366TIP3 OH266671 10.795 11.273 2.765 -0.1753 -0.5917 -0.0839 3366TIP3 H166672 10.708 11.311 2.752 0.0579 0.3469 0.9352 3366TIP3 H266673 10.814 11.228 2.683 -0.6535 1.1269 -1.1976 3367TIP3 OH266674 9.611 2.591 11.314 -0.6397 -0.1355 -0.1600 3367TIP3 H166675 9.630 2.663 11.374 -2.9159 0.4380 -0.0141 3367TIP3 H266676 9.685 2.589 11.254 1.5308 -0.4564 2.3409 3368TIP3 OH266677 2.582 5.184 10.286 -0.1720 -0.6498 0.0460 3368TIP3 H166678 2.532 5.260 10.317 1.2045 1.2517 -2.0946 3368TIP3 H266679 2.604 5.136 10.366 0.7116 2.3955 1.8133 3369TIP3 OH266680 11.016 2.821 9.902 0.6677 -0.3012 -0.1992 3369TIP3 H166681 11.065 2.771 9.968 0.3191 2.2551 2.1877 3369TIP3 H266682 11.070 2.898 9.886 -0.1147 -0.0249 -1.5947 3370TIP3 OH266683 1.936 6.793 9.437 0.2865 0.1864 -0.3315 3370TIP3 H166684 1.916 6.819 9.347 -0.7273 -0.1903 -0.2266 3370TIP3 H266685 1.938 6.875 9.486 -0.1066 0.3123 -0.5240 3371TIP3 OH266686 3.367 4.554 11.807 -0.1262 -0.5343 -0.2785 3371TIP3 H166687 3.408 4.629 11.763 -2.0313 -0.8428 -2.7565 3371TIP3 H266688 3.435 4.486 11.806 1.3544 0.8136 1.3040 3372TIP3 OH266689 7.721 5.451 0.768 -0.1295 0.1762 -0.5158 3372TIP3 H166690 7.780 5.376 0.765 -0.2080 0.0283 0.7760 3372TIP3 H266691 7.749 5.508 0.697 1.7927 0.2710 0.2678 3373TIP3 OH266692 1.666 7.436 11.806 -0.3249 0.5826 0.1627 3373TIP3 H166693 1.651 7.409 11.716 1.4549 0.6555 -0.1891 3373TIP3 H266694 1.657 7.356 11.857 0.7368 0.1147 -0.3555 3374TIP3 OH266695 8.281 1.612 8.949 0.2772 -0.6335 0.4171 3374TIP3 H166696 8.370 1.601 8.982 0.0455 0.0403 1.3126 3374TIP3 H266697 8.281 1.568 8.864 1.9411 0.8115 -0.4041 3375TIP3 OH266698 0.607 3.622 9.944 -0.2338 -0.7750 -0.1277 3375TIP3 H166699 0.559 3.697 9.909 0.6671 0.1462 0.5549 3375TIP3 H266700 0.593 3.627 10.038 0.5920 -0.9196 0.0112 3376TIP3 OH266701 4.993 8.989 10.853 0.2266 -0.6306 -0.1027 3376TIP3 H166702 5.080 9.010 10.887 0.8950 -2.2936 -0.6480 3376TIP3 H266703 4.939 8.979 10.931 0.5674 0.1797 0.2548 3377TIP3 OH266704 4.748 9.683 12.506 -0.4876 -0.2071 0.3953 3377TIP3 H166705 4.693 9.741 12.453 1.3650 1.3905 0.1073 3377TIP3 H266706 4.733 9.712 12.596 -2.6332 -2.0556 0.7241 3378TIP3 OH266707 2.388 3.977 0.714 0.5628 -0.1910 -0.0084 3378TIP3 H166708 2.342 3.998 0.633 -1.1651 2.1226 1.4272 3378TIP3 H266709 2.340 3.903 0.750 -0.1222 0.2151 -0.0515 3379TIP3 OH266710 3.782 3.274 9.048 0.2732 0.2031 0.3614 3379TIP3 H166711 3.748 3.188 9.071 0.3991 -0.6680 -2.3495 3379TIP3 H266712 3.705 3.332 9.052 -0.1230 -0.3391 0.7292 3380TIP3 OH266713 0.813 5.878 9.260 -0.0815 0.0276 0.2562 3380TIP3 H166714 0.790 5.970 9.247 -1.6380 0.0357 2.5868 3380TIP3 H266715 0.903 5.880 9.293 0.3006 0.6069 -0.7784 3381TIP3 OH266716 0.466 6.856 2.443 0.5344 -0.2475 -0.1429 3381TIP3 H166717 0.501 6.945 2.443 1.2231 -0.5050 -0.0527 3381TIP3 H266718 0.476 6.826 2.533 1.3241 -0.7844 -0.3926 3382TIP3 OH266719 6.548 2.557 12.432 0.2057 0.2280 -0.7391 3382TIP3 H166720 6.517 2.638 12.393 -1.5693 0.2017 0.5105 3382TIP3 H266721 6.550 2.574 12.526 -0.1018 -1.1246 -0.4570 3383TIP3 OH266722 8.152 10.175 2.815 -0.1880 -0.5669 -0.1455 3383TIP3 H166723 8.077 10.199 2.761 0.4951 -0.5846 -1.1302 3383TIP3 H266724 8.122 10.189 2.905 -1.4966 -0.9725 -0.4957 3384TIP3 OH266725 9.230 2.437 11.121 -0.5522 -0.2302 0.0363 3384TIP3 H166726 9.292 2.366 11.135 -0.8281 -0.4935 -0.0644 3384TIP3 H266727 9.271 2.513 11.162 0.1784 -0.2230 -0.6750 3385TIP3 OH266728 9.806 0.278 8.682 0.3024 0.4323 0.8675 3385TIP3 H166729 9.811 0.209 8.616 -0.3475 -0.3389 1.5945 3385TIP3 H266730 9.896 0.305 8.696 0.3603 1.5426 -1.2666 3386TIP3 OH266731 7.022 9.402 10.274 -0.4044 -0.0701 0.4222 3386TIP3 H166732 7.108 9.360 10.276 -0.1405 0.2544 -1.7696 3386TIP3 H266733 6.961 9.332 10.294 0.3039 -0.3910 1.6163 3387TIP3 OH266734 0.422 0.225 12.900 -0.3809 -0.4763 -0.0624 3387TIP3 H166735 0.383 0.141 12.924 -1.4302 0.0158 -0.0019 3387TIP3 H266736 0.402 0.235 12.807 1.2642 -1.0866 -0.5140 3388TIP3 OH266737 11.445 1.000 10.148 -0.1845 -0.4172 -0.5686 3388TIP3 H166738 11.428 1.046 10.231 -0.5157 -2.0161 0.2843 3388TIP3 H266739 11.426 1.065 10.081 -0.9497 0.6001 0.5794 3389TIP3 OH266740 0.261 11.158 9.077 -0.0813 0.0013 0.2399 3389TIP3 H166741 0.273 11.067 9.050 0.7338 0.2258 -0.2213 3389TIP3 H266742 0.213 11.198 9.004 -1.9067 -0.4215 1.1720 3390TIP3 OH266743 10.177 8.371 12.340 -0.0594 0.5031 -0.0202 3390TIP3 H166744 10.237 8.428 12.292 0.1292 -0.1796 -0.6347 3390TIP3 H266745 10.198 8.384 12.432 -1.7368 3.2904 0.0637 3391TIP3 OH266746 2.855 3.467 0.807 0.2544 0.2269 -0.1783 3391TIP3 H166747 2.777 3.511 0.774 1.4295 1.8256 -0.9501 3391TIP3 H266748 2.821 3.390 0.854 -1.7476 0.7746 -0.6320 3392TIP3 OH266749 4.647 5.725 11.055 0.2432 -0.2289 0.7410 3392TIP3 H166750 4.561 5.684 11.050 0.0209 0.3563 -0.9960 3392TIP3 H266751 4.701 5.674 10.994 0.0611 1.7066 -1.1874 3393TIP3 OH266752 3.114 6.291 11.333 -0.1234 0.6997 -0.4960 3393TIP3 H166753 3.120 6.281 11.428 -0.1346 -0.2970 -0.5880 3393TIP3 H266754 3.204 6.299 11.303 0.0046 -0.7413 -0.5589 3394TIP3 OH266755 2.292 0.740 1.486 -0.1301 0.3049 -0.7180 3394TIP3 H166756 2.387 0.738 1.475 -0.2390 -1.6087 -1.6639 3394TIP3 H266757 2.278 0.722 1.579 0.4302 2.5598 -0.1266 3395TIP3 OH266758 1.975 2.622 10.203 -0.0479 0.4177 0.4394 3395TIP3 H166759 1.956 2.564 10.130 -1.3209 -1.9975 2.5458 3395TIP3 H266760 1.891 2.664 10.222 -0.6982 -1.6396 2.5954 3396TIP3 OH266761 2.692 3.989 10.671 -0.2937 -0.1254 0.0466 3396TIP3 H166762 2.673 3.905 10.714 1.1977 -0.9365 -0.7915 3396TIP3 H266763 2.671 3.974 10.579 -0.0811 0.4366 -0.0957 3397TIP3 OH266764 2.554 0.121 0.498 0.4268 -0.2565 -0.1900 3397TIP3 H166765 2.510 0.184 0.440 1.2001 2.3754 1.8852 3397TIP3 H266766 2.516 0.137 0.584 1.7182 -1.6274 0.6798 3398TIP3 OH266767 2.060 4.953 11.136 -0.0784 0.1919 0.1104 3398TIP3 H166768 2.147 4.958 11.176 -0.1692 -0.7991 0.4567 3398TIP3 H266769 2.074 4.908 11.053 0.1218 2.3309 -1.0667 3399TIP3 OH266770 4.488 6.896 1.261 -0.4519 0.5568 -0.2294 3399TIP3 H166771 4.449 6.811 1.277 0.2449 0.2603 -0.0616 3399TIP3 H266772 4.427 6.959 1.300 -0.2845 0.0457 0.8860 3400TIP3 OH266773 5.175 8.107 9.193 -0.4111 0.4618 0.3099 3400TIP3 H166774 5.102 8.106 9.255 -0.2831 1.5136 0.4953 3400TIP3 H266775 5.158 8.182 9.137 0.5377 0.7386 0.3740 3401TIP3 OH266776 6.954 6.152 1.082 -0.4698 -0.3059 0.3839 3401TIP3 H166777 6.858 6.150 1.075 -0.5262 -0.0389 1.0565 3401TIP3 H266778 6.979 6.061 1.097 -0.8224 -0.0892 2.6343 3402TIP3 OH266779 6.743 2.510 10.952 0.0912 -0.1168 -0.6777 3402TIP3 H166780 6.706 2.592 10.985 -0.1253 -1.2964 2.3449 3402TIP3 H266781 6.836 2.528 10.940 0.1236 0.4931 0.3868 3403TIP3 OH266782 11.262 2.921 11.467 -0.5968 -0.0703 -0.1860 3403TIP3 H166783 11.274 2.922 11.562 1.6636 -0.2033 -0.4044 3403TIP3 H266784 11.182 2.971 11.452 -1.0771 -0.1684 1.7837 3404TIP3 OH266785 11.493 8.377 10.087 0.4276 0.1765 0.4594 3404TIP3 H166786 11.534 8.292 10.074 -0.1733 -0.2669 1.3567 3404TIP3 H266787 11.440 8.366 10.166 1.9052 1.9633 1.7932 3405TIP3 OH266788 5.470 6.489 10.466 0.2090 0.1108 -0.7848 3405TIP3 H166789 5.532 6.467 10.536 0.8269 -2.0424 -1.9302 3405TIP3 H266790 5.506 6.569 10.426 1.2393 -0.0726 -0.2678 3406TIP3 OH266791 8.689 5.858 13.339 -0.2333 0.1194 -0.0158 3406TIP3 H166792 8.676 5.928 13.275 0.1293 -0.1934 -0.4390 3406TIP3 H266793 8.777 5.826 13.322 -0.1124 0.0654 0.6815 3407TIP3 OH266794 10.210 6.534 11.075 -0.1425 0.0349 -0.2436 3407TIP3 H166795 10.204 6.563 10.984 1.5132 1.2216 -0.0134 3407TIP3 H266796 10.210 6.615 11.126 -0.4709 -0.5939 0.7848 3408TIP3 OH266797 11.152 5.191 10.854 -0.2097 0.4305 0.4868 3408TIP3 H166798 11.183 5.110 10.813 1.5437 0.9129 0.7638 3408TIP3 H266799 11.219 5.256 10.833 -0.9103 1.4871 1.3840 3409TIP3 OH266800 7.902 7.878 9.368 0.6668 0.2222 -0.3342 3409TIP3 H166801 7.909 7.938 9.294 1.2015 0.5935 0.0169 3409TIP3 H266802 7.991 7.871 9.402 0.2906 0.7136 0.7944 3410TIP3 OH266803 9.575 5.312 9.718 0.3938 -0.0864 0.2103 3410TIP3 H166804 9.648 5.254 9.740 -1.0515 -2.3831 -0.7615 3410TIP3 H266805 9.558 5.296 9.625 -0.9669 0.8392 0.2675 3411TIP3 OH266806 6.309 5.110 10.661 -0.0715 -0.0081 -0.0723 3411TIP3 H166807 6.253 5.188 10.665 -1.9489 -1.3769 1.9743 3411TIP3 H266808 6.264 5.044 10.713 1.9757 -2.1937 -0.8663 3412TIP3 OH266809 9.174 11.159 9.963 -0.2164 -0.0022 -0.0039 3412TIP3 H166810 9.120 11.105 10.021 0.7984 -1.6953 -0.5515 3412TIP3 H266811 9.264 11.138 9.987 0.2068 1.1407 -0.5413 3413TIP3 OH266812 3.826 10.644 10.195 0.1639 0.4446 0.2084 3413TIP3 H166813 3.786 10.558 10.185 -1.2343 1.2394 -1.6959 3413TIP3 H266814 3.762 10.694 10.246 -0.1679 1.0140 -0.7393 3414TIP3 OH266815 5.181 1.265 9.477 -0.3780 -0.2214 0.7027 3414TIP3 H166816 5.213 1.178 9.453 -0.8429 -0.6543 1.5984 3414TIP3 H266817 5.257 1.308 9.515 0.2054 0.2598 -0.9295 3415TIP3 OH266818 1.648 1.339 9.015 -0.2958 -0.3853 0.3145 3415TIP3 H166819 1.616 1.350 8.925 2.2050 -0.8202 -0.7416 3415TIP3 H266820 1.662 1.428 9.046 -0.0906 -0.2375 -0.1850 3416TIP3 OH266821 2.234 4.661 5.012 0.6319 -0.7463 0.2356 3416TIP3 H166822 2.231 4.609 4.932 0.1527 0.1628 -0.3477 3416TIP3 H266823 2.301 4.618 5.066 1.7935 -0.7033 -1.1185 3417TIP3 OH266824 1.046 3.420 9.905 -0.0235 0.4130 -0.4257 3417TIP3 H166825 1.036 3.505 9.949 0.0198 -0.2863 0.9934 3417TIP3 H266826 1.070 3.442 9.815 -0.2869 1.9058 -0.1547 3418TIP3 OH266827 6.722 4.617 12.511 -0.0440 -0.5711 -0.5214 3418TIP3 H166828 6.650 4.574 12.464 0.6347 -1.1864 -1.0209 3418TIP3 H266829 6.752 4.685 12.450 -1.1220 0.6622 0.2688 3419TIP3 OH266830 4.660 6.567 8.630 -0.2848 0.1674 -0.4269 3419TIP3 H166831 4.734 6.622 8.657 -1.3959 0.5678 2.0256 3419TIP3 H266832 4.702 6.488 8.594 1.3164 1.1895 -0.9417 3420TIP3 OH266833 0.764 1.986 10.197 0.6125 0.3456 0.2406 3420TIP3 H166834 0.751 1.895 10.225 -2.0775 0.6803 0.2974 3420TIP3 H266835 0.785 2.033 10.277 3.7113 -0.3873 0.0035 3421TIP3 OH266836 6.405 11.555 2.757 0.0707 0.2064 -0.0706 3421TIP3 H166837 6.438 11.532 2.671 -0.6639 -1.4430 0.0462 3421TIP3 H266838 6.380 11.471 2.796 3.4883 0.3916 3.0842 3422TIP3 OH266839 5.009 9.378 11.116 -0.3916 -0.0852 -0.1157 3422TIP3 H166840 5.022 9.351 11.025 0.6050 -0.9168 0.2537 3422TIP3 H266841 5.054 9.462 11.123 0.0336 -0.2985 -0.2499 3423TIP3 OH266842 3.388 7.746 10.239 0.6233 0.4469 -0.1261 3423TIP3 H166843 3.403 7.813 10.305 0.8382 0.5905 -0.3224 3423TIP3 H266844 3.353 7.671 10.289 1.9215 0.1203 0.3217 3424TIP3 OH266845 1.214 3.302 10.550 -0.1936 -0.5332 -0.4640 3424TIP3 H166846 1.212 3.396 10.564 -3.1838 -0.6475 0.5573 3424TIP3 H266847 1.286 3.270 10.604 0.5640 1.0701 -0.4769 3425TIP3 OH266848 4.437 10.573 11.474 0.3689 -0.0466 0.0268 3425TIP3 H166849 4.448 10.507 11.405 1.0309 0.3254 -0.2273 3425TIP3 H266850 4.464 10.528 11.554 -2.7780 -1.3306 0.5351 3426TIP3 OH266851 5.420 0.787 2.361 -0.0372 0.3803 0.0366 3426TIP3 H166852 5.354 0.723 2.333 2.6172 -2.2353 -0.7777 3426TIP3 H266853 5.456 0.750 2.442 0.3060 1.8716 0.6051 3427TIP3 OH266854 2.972 6.497 13.120 -0.3339 -0.3871 -0.5902 3427TIP3 H166855 3.029 6.491 13.197 -0.3116 0.7962 -0.4865 3427TIP3 H266856 2.971 6.409 13.083 -0.6816 -1.0942 1.0012 3428TIP3 OH266857 4.062 2.536 0.185 -0.1815 -0.0159 -0.0662 3428TIP3 H166858 4.047 2.477 0.259 -0.9379 1.4822 1.0369 3428TIP3 H266859 4.151 2.568 0.197 -0.6814 1.0991 0.9027 3429TIP3 OH266860 8.507 8.404 10.366 0.4526 -0.0309 -0.1060 3429TIP3 H166861 8.493 8.451 10.284 1.9938 -0.7021 -0.8121 3429TIP3 H266862 8.480 8.314 10.347 1.3509 -0.3179 -0.0885 3430TIP3 OH266863 5.084 5.622 1.030 0.2829 -0.4701 0.4232 3430TIP3 H166864 5.139 5.544 1.033 1.2831 -0.2147 -3.7510 3430TIP3 H266865 5.142 5.689 0.993 -1.2449 1.5897 1.5856 3431TIP3 OH266866 0.698 4.900 13.323 0.2208 0.8416 0.4739 3431TIP3 H166867 0.634 4.838 13.358 -0.3317 2.1403 1.8841 3431TIP3 H266868 0.770 4.845 13.291 -0.5861 -0.5474 0.9592 3432TIP3 OH266869 2.021 11.492 12.695 -0.1429 0.2597 0.9644 3432TIP3 H166870 2.110 11.475 12.666 -0.1572 -0.6873 1.4448 3432TIP3 H266871 1.995 11.571 12.647 0.3105 -0.4798 -0.5829 3433TIP3 OH266872 9.519 9.885 10.244 -0.2743 -0.1722 -0.0615 3433TIP3 H166873 9.591 9.822 10.240 0.6792 0.9004 -0.5118 3433TIP3 H266874 9.513 9.919 10.154 1.1583 2.4015 0.7025 3434TIP3 OH266875 6.158 11.442 13.064 0.2017 0.5526 0.2667 3434TIP3 H166876 6.132 11.423 13.154 -0.2258 1.8876 0.4509 3434TIP3 H266877 6.182 11.535 13.065 0.5333 0.4960 -0.9206 3435TIP3 OH266878 1.836 4.040 10.064 0.1418 0.0022 0.3843 3435TIP3 H166879 1.925 4.010 10.048 -0.4910 -1.6536 -0.2890 3435TIP3 H266880 1.835 4.131 10.032 1.5080 -0.0342 0.1882 3436TIP3 OH266881 7.942 4.731 9.235 0.3775 -0.0360 -0.8096 3436TIP3 H166882 7.977 4.706 9.321 -1.3916 1.6254 0.4804 3436TIP3 H266883 7.848 4.740 9.249 -0.1558 -0.8893 -3.2667 3437TIP3 OH266884 0.979 5.960 10.599 0.1492 0.0172 -0.0404 3437TIP3 H166885 0.924 5.966 10.521 2.0357 -2.3213 -1.6952 3437TIP3 H266886 1.067 5.980 10.567 0.8637 -0.2245 1.6845 3438TIP3 OH266887 3.730 4.801 1.276 0.0942 -0.2248 -0.3999 3438TIP3 H166888 3.741 4.874 1.337 -1.9787 -0.3217 0.1575 3438TIP3 H266889 3.761 4.835 1.192 0.5692 0.7727 0.1634 3439TIP3 OH266890 3.718 8.602 9.372 -0.1687 -0.1987 0.1495 3439TIP3 H166891 3.811 8.586 9.387 0.1980 1.8416 0.3370 3439TIP3 H266892 3.715 8.655 9.292 -1.0937 0.5637 0.6710 3440TIP3 OH266893 2.482 8.038 10.679 0.4858 -0.3085 -0.0225 3440TIP3 H166894 2.530 8.061 10.759 0.9055 1.5876 -0.7603 3440TIP3 H266895 2.414 7.978 10.708 -0.0437 1.1512 1.9870 3441TIP3 OH266896 7.193 2.331 12.968 0.2403 -0.1706 -0.1154 3441TIP3 H166897 7.272 2.347 12.917 0.2018 -1.3336 -0.5883 3441TIP3 H266898 7.164 2.244 12.939 -0.7999 -0.0697 0.5799 3442TIP3 OH266899 4.631 8.227 0.840 0.3903 0.1066 0.3271 3442TIP3 H166900 4.716 8.193 0.814 -0.5816 -1.2068 -1.3687 3442TIP3 H266901 4.608 8.177 0.918 -0.1890 -1.9513 -1.0637 3443TIP3 OH266902 8.852 2.012 0.054 0.4667 0.4580 -0.8808 3443TIP3 H166903 8.772 1.960 0.059 1.2336 -0.7111 -0.4252 3443TIP3 H266904 8.883 1.999 -0.036 -0.4172 1.8134 -1.4135 3444TIP3 OH266905 6.709 6.456 9.916 0.4141 -0.0908 -0.0946 3444TIP3 H166906 6.769 6.526 9.941 -0.1932 0.3128 0.2404 3444TIP3 H266907 6.740 6.427 9.830 0.1895 1.1337 -0.6121 3445TIP3 OH266908 7.576 1.059 11.217 0.2363 0.1620 0.2746 3445TIP3 H166909 7.644 1.122 11.239 0.1786 -0.4246 2.3318 3445TIP3 H266910 7.524 1.051 11.296 -1.4754 -0.3744 -0.8450 3446TIP3 OH266911 4.536 2.872 9.033 0.1054 0.0202 0.4949 3446TIP3 H166912 4.501 2.786 9.056 -1.1131 0.0884 -0.9263 3446TIP3 H266913 4.592 2.855 8.957 0.3619 0.3941 0.5974 3447TIP3 OH266914 8.207 10.709 11.827 0.1469 -0.5388 -0.1118 3447TIP3 H166915 8.118 10.675 11.833 0.1394 -0.3359 1.1554 3447TIP3 H266916 8.255 10.661 11.894 0.8798 -0.2744 -0.4374 3448TIP3 OH266917 5.240 1.767 10.718 0.2796 0.1106 0.4611 3448TIP3 H166918 5.321 1.817 10.727 0.5383 -0.0032 -1.0311 3448TIP3 H266919 5.259 1.684 10.763 -0.4194 1.5148 3.6590 3449TIP3 OH266920 1.968 9.503 10.182 0.6912 -0.2849 0.1986 3449TIP3 H166921 2.048 9.495 10.235 0.3885 0.2477 0.7479 3449TIP3 H266922 1.907 9.552 10.237 0.2690 0.0417 -0.5378 3450TIP3 OH266923 0.006 4.005 9.566 -0.0204 0.3532 -0.2875 3450TIP3 H166924 0.073 4.073 9.572 2.2419 -1.8305 4.1077 3450TIP3 H266925 0.026 3.958 9.485 2.3047 1.1973 -0.2767 3451TIP3 OH266926 3.975 3.900 2.155 -0.4613 -0.2654 0.0753 3451TIP3 H166927 3.985 3.979 2.102 2.7396 -0.9635 -0.5913 3451TIP3 H266928 3.933 3.837 2.097 -2.2388 0.6383 0.3320 3452TIP3 OH266929 3.159 7.268 12.585 -0.3075 -0.0486 -0.9162 3452TIP3 H166930 3.073 7.226 12.589 -0.0830 -0.5065 -0.7159 3452TIP3 H266931 3.218 7.202 12.621 -0.1373 0.9697 0.7786 3453TIP3 OH266932 1.669 9.486 13.443 -0.0869 -0.0614 -0.1236 3453TIP3 H166933 1.721 9.531 13.510 -0.5876 -1.4514 1.2427 3453TIP3 H266934 1.579 9.506 13.465 -0.2953 -1.2444 0.1667 3454TIP3 OH266935 0.216 4.007 8.925 -0.0946 -0.0361 0.1082 3454TIP3 H166936 0.202 4.092 8.966 -0.0297 -0.9152 2.0468 3454TIP3 H266937 0.134 3.990 8.878 -0.4590 0.6782 0.4648 3455TIP3 OH266938 6.744 7.083 8.608 -0.0439 -0.1798 -0.0650 3455TIP3 H166939 6.714 7.148 8.671 0.3513 0.8629 -0.9220 3455TIP3 H266940 6.751 7.002 8.659 0.5694 0.6951 1.3077 3456TIP3 OH266941 6.173 6.655 9.647 0.2649 0.6917 -0.0454 3456TIP3 H166942 6.159 6.679 9.738 0.3161 -3.2650 1.1978 3456TIP3 H266943 6.268 6.663 9.634 0.5475 -0.6698 0.9692 3457TIP3 OH266944 1.881 6.466 12.445 0.3180 -0.0499 -0.5291 3457TIP3 H166945 1.886 6.500 12.535 -0.0553 0.1825 -0.5940 3457TIP3 H266946 1.910 6.375 12.453 4.1185 0.9522 -0.7917 3458TIP3 OH266947 5.838 6.852 11.286 0.0774 -0.0921 0.0397 3458TIP3 H166948 5.925 6.890 11.298 1.2853 -2.7770 0.5315 3458TIP3 H266949 5.799 6.904 11.216 2.3513 0.7703 -0.6835 3459TIP3 OH266950 3.173 3.802 10.454 0.2501 0.5442 0.1368 3459TIP3 H166951 3.184 3.734 10.520 0.2178 -0.5277 -0.9122 3459TIP3 H266952 3.090 3.845 10.475 0.8665 1.1003 1.5260 3460TIP3 OH266953 9.190 2.378 11.657 -0.1693 -0.6380 -0.3834 3460TIP3 H166954 9.231 2.394 11.571 0.2013 0.6228 0.0004 3460TIP3 H266955 9.192 2.283 11.667 1.0997 -0.7231 -1.1516 3461TIP3 OH266956 9.408 2.713 1.129 0.0603 -0.3383 0.1454 3461TIP3 H166957 9.463 2.676 1.197 -0.1269 -0.7752 0.0601 3461TIP3 H266958 9.325 2.667 1.137 -0.0838 -0.1334 -0.1414 3462TIP3 OH266959 2.141 6.531 9.085 0.0586 -0.0507 -0.2548 3462TIP3 H166960 2.085 6.543 9.162 -0.0713 -0.1773 -0.3277 3462TIP3 H266961 2.090 6.473 9.028 0.9515 -1.4940 0.3767 3463TIP3 OH266962 3.125 5.593 9.674 0.3721 0.2219 -0.1400 3463TIP3 H166963 3.183 5.653 9.720 -0.5456 1.2643 -0.2913 3463TIP3 H266964 3.094 5.643 9.598 -0.8027 -0.2453 0.0000 3464TIP3 OH266965 10.045 5.800 1.113 -0.7727 0.5426 -0.0855 3464TIP3 H166966 10.139 5.785 1.102 -0.6128 2.2758 -1.6055 3464TIP3 H266967 10.036 5.837 1.200 0.0633 1.0594 -0.2155 3465TIP3 OH266968 3.193 3.580 9.549 -0.0802 -0.0834 -0.3773 3465TIP3 H166969 3.256 3.512 9.572 2.7522 2.8449 1.4468 3465TIP3 H266970 3.227 3.619 9.469 0.4004 1.3746 0.4867 3466TIP3 OH266971 4.576 4.321 13.280 0.0644 -0.0461 0.0726 3466TIP3 H166972 4.533 4.402 13.252 -0.3746 -0.9896 -2.2359 3466TIP3 H266973 4.634 4.299 13.207 -0.3792 -2.1791 0.3063 3467TIP3 OH266974 9.761 1.156 12.656 -0.2165 0.0833 0.3238 3467TIP3 H166975 9.706 1.223 12.616 0.0904 -0.0658 -0.3489 3467TIP3 H266976 9.710 1.075 12.647 0.0120 -0.0140 -0.0922 3468TIP3 OH266977 4.880 0.877 3.040 -0.5539 0.0749 0.5461 3468TIP3 H166978 4.863 0.944 2.974 -0.5763 -0.4505 0.0139 3468TIP3 H266979 4.974 0.862 3.034 -0.7008 -0.6453 -0.0205 3469TIP3 OH266980 1.525 4.158 10.449 -0.2060 -0.2474 0.4701 3469TIP3 H166981 1.484 4.091 10.395 0.5746 -0.9706 0.7592 3469TIP3 H266982 1.619 4.145 10.437 -0.0253 -0.0019 1.4835 3470TIP3 OH266983 6.264 5.850 3.190 0.6837 -0.1838 -0.1598 3470TIP3 H166984 6.295 5.934 3.155 -0.0184 0.4847 0.7598 3470TIP3 H266985 6.344 5.799 3.205 1.3960 1.4066 1.9559 3471TIP3 OH266986 0.022 7.381 9.660 -0.2232 -0.0447 -0.1689 3471TIP3 H166987 -0.008 7.425 9.581 0.1390 0.1719 -0.1881 3471TIP3 H266988 0.062 7.450 9.713 -0.2771 -0.2242 0.1130 3472TIP3 OH266989 6.150 0.985 0.136 -0.0241 -0.2991 -0.2216 3472TIP3 H166990 6.145 0.903 0.186 1.7677 -1.0606 -1.1883 3472TIP3 H266991 6.193 0.960 0.054 -0.2339 1.4671 -0.9044 3473TIP3 OH266992 2.045 1.463 10.121 -0.3196 -0.3888 -0.2106 3473TIP3 H166993 1.956 1.496 10.110 -0.8083 -1.7447 -0.5206 3473TIP3 H266994 2.100 1.542 10.127 -1.4629 0.4571 -0.5845 3474TIP3 OH266995 2.787 4.912 11.424 0.4543 0.7970 0.0279 3474TIP3 H166996 2.797 5.006 11.432 -1.1106 0.9492 0.7663 3474TIP3 H266997 2.777 4.881 11.515 3.2237 -0.4344 0.0217 3475TIP3 OH266998 1.999 3.050 8.668 -0.6775 0.5967 -0.0280 3475TIP3 H166999 1.913 3.026 8.634 -1.0677 -0.7597 1.7870 3475TIP3 H267000 2.030 2.971 8.713 0.5132 1.7667 1.3014 3476TIP3 OH267001 4.822 2.167 11.221 0.2060 -0.3854 -1.2059 3476TIP3 H167002 4.766 2.148 11.146 -0.5422 -1.1860 -0.4790 3476TIP3 H267003 4.890 2.224 11.187 -0.4458 -0.2664 -2.3591 3477TIP3 OH267004 6.742 1.519 10.419 -0.4028 -0.1240 -0.2839 3477TIP3 H167005 6.739 1.512 10.324 0.6324 0.5025 -0.3763 3477TIP3 H267006 6.704 1.604 10.439 -2.4798 -1.0649 0.0353 3478TIP3 OH267007 1.566 6.162 11.983 -0.1106 0.3476 -0.1361 3478TIP3 H167008 1.492 6.221 11.995 0.4093 0.9572 0.1424 3478TIP3 H267009 1.558 6.131 11.893 0.4087 1.9741 -0.7685 3479TIP3 OH267010 8.886 1.023 9.514 0.1458 -0.1522 0.3927 3479TIP3 H167011 8.891 1.069 9.597 -2.3084 0.1650 0.4256 3479TIP3 H267012 8.799 0.983 9.513 0.0410 -0.0485 -2.0565 3480TIP3 OH267013 9.829 5.372 10.807 -0.6485 -0.5537 -0.1368 3480TIP3 H167014 9.861 5.456 10.842 0.8873 -0.1432 -2.2989 3480TIP3 H267015 9.908 5.319 10.797 -1.7353 -2.9438 2.5656 3481TIP3 OH267016 8.226 9.054 11.191 -0.1657 -0.4400 -0.4822 3481TIP3 H167017 8.266 9.018 11.112 -0.3274 -1.9847 0.1065 3481TIP3 H267018 8.228 8.982 11.254 -0.7834 0.5089 0.6651 3482TIP3 OH267019 0.382 5.042 10.856 0.0503 -0.1465 0.3136 3482TIP3 H167020 0.411 5.059 10.946 1.5551 -0.7547 -0.0113 3482TIP3 H267021 0.455 5.073 10.802 -0.3978 -0.7188 -0.6415 3483TIP3 OH267022 7.325 6.191 10.298 -0.1680 -0.0825 -0.4106 3483TIP3 H167023 7.308 6.278 10.334 1.3726 0.7942 -1.6607 3483TIP3 H267024 7.353 6.207 10.208 -0.7174 -1.9561 -0.9803 3484TIP3 OH267025 9.269 4.483 8.798 0.3435 -0.7207 -0.1260 3484TIP3 H167026 9.183 4.525 8.798 1.2170 1.1840 0.2102 3484TIP3 H267027 9.314 4.522 8.874 1.8893 -0.7890 -0.9758 3485TIP3 OH267028 1.607 4.415 4.889 -0.5994 0.2799 -0.1218 3485TIP3 H167029 1.549 4.339 4.893 1.8938 -1.7178 2.0920 3485TIP3 H267030 1.569 4.478 4.950 -0.3840 -1.1120 1.5304 3486TIP3 OH267031 8.893 4.495 12.668 0.3018 0.0018 0.7319 3486TIP3 H167032 8.868 4.514 12.578 2.4964 1.8010 0.4019 3486TIP3 H267033 8.828 4.432 12.699 -1.6023 0.7567 -1.4747 3487TIP3 OH267034 0.692 3.707 11.022 -0.1277 -0.2674 -0.2773 3487TIP3 H167035 0.641 3.629 11.043 -1.1858 0.1310 -1.2846 3487TIP3 H267036 0.629 3.779 11.026 1.5560 1.3879 5.1355 3488TIP3 OH267037 2.226 10.860 1.964 -0.6359 0.1703 0.0936 3488TIP3 H167038 2.226 10.956 1.975 -1.7036 0.3354 -1.0855 3488TIP3 H267039 2.192 10.827 2.047 -0.2435 0.8132 0.5231 3489TIP3 OH267040 11.452 10.864 11.062 -0.0278 -0.2339 -0.2199 3489TIP3 H167041 11.492 10.951 11.056 -1.1802 0.2402 -1.6327 3489TIP3 H267042 11.367 10.874 11.020 -0.1072 -2.0935 -0.5924 3490TIP3 OH267043 10.622 0.215 8.059 0.0705 -0.4755 -0.1942 3490TIP3 H167044 10.530 0.231 8.082 0.5487 1.2169 0.7823 3490TIP3 H267045 10.658 0.303 8.044 1.9092 -0.9421 1.1190 3491TIP3 OH267046 3.816 3.566 9.839 -0.0635 0.3383 -0.1451 3491TIP3 H167047 3.738 3.588 9.787 0.4277 1.7387 -0.3395 3491TIP3 H267048 3.820 3.470 9.838 -2.8257 0.0944 1.4064 3492TIP3 OH267049 2.596 2.745 2.966 -0.3623 0.0289 -0.0503 3492TIP3 H167050 2.664 2.811 2.976 0.4885 -0.6425 -1.2091 3492TIP3 H267051 2.612 2.683 3.037 -0.1297 0.1857 0.0348 3493TIP3 OH267052 4.783 7.430 9.435 0.0525 0.2532 -0.5526 3493TIP3 H167053 4.699 7.449 9.475 0.4781 -0.4008 0.7098 3493TIP3 H267054 4.847 7.440 9.506 0.7253 -1.8877 -0.7558 3494TIP3 OH267055 3.013 5.284 10.247 0.7432 0.1591 -0.0634 3494TIP3 H167056 3.099 5.322 10.229 0.7362 0.1063 -0.2072 3494TIP3 H267057 2.971 5.345 10.307 -0.1004 1.4979 -1.9130 3495TIP3 OH267058 5.951 3.500 10.830 -0.5133 0.0598 0.0540 3495TIP3 H167059 5.910 3.461 10.908 -2.0345 0.3535 -0.5626 3495TIP3 H267060 5.894 3.573 10.808 -0.3223 -0.2600 -1.5689 3496TIP3 OH267061 3.596 9.865 13.399 -0.1286 -0.6362 0.2511 3496TIP3 H167062 3.591 9.855 13.494 -1.7013 -0.2436 0.2435 3496TIP3 H267063 3.603 9.775 13.366 1.2013 -0.7386 0.7437 3497TIP3 OH267064 4.795 5.483 9.321 0.0904 0.1392 0.1179 3497TIP3 H167065 4.760 5.412 9.375 1.4495 -0.5377 0.1553 3497TIP3 H267066 4.718 5.527 9.286 -0.7913 -1.7146 -0.3783 3498TIP3 OH267067 10.826 5.732 11.088 -0.3319 -0.4314 -0.5243 3498TIP3 H167068 10.757 5.698 11.145 0.1993 2.0917 1.8163 3498TIP3 H267069 10.854 5.656 11.037 0.1678 -3.3812 3.6503 3499TIP3 OH267070 4.292 9.174 9.828 0.0808 0.3157 -0.7101 3499TIP3 H167071 4.260 9.178 9.919 1.5328 0.9132 -0.1957 3499TIP3 H267072 4.213 9.180 9.775 -0.8073 -0.1048 0.5185 3500TIP3 OH267073 3.649 10.834 10.296 0.4707 -0.4668 0.0996 3500TIP3 H167074 3.609 10.893 10.232 -1.9234 -1.7741 0.2425 3500TIP3 H267075 3.620 10.869 10.381 1.3634 -0.2815 0.3306 3501TIP3 OH267076 6.218 1.037 1.249 0.0168 -0.0598 -0.2267 3501TIP3 H167077 6.282 1.083 1.303 0.4283 0.6255 -1.2709 3501TIP3 H267078 6.146 1.099 1.238 0.4419 0.2470 -1.3962 3502TIP3 OH267079 5.689 4.253 1.631 -0.0363 1.0069 -0.3604 3502TIP3 H167080 5.644 4.266 1.547 -0.5606 0.0611 -0.2347 3502TIP3 H267081 5.766 4.200 1.609 1.1438 2.7274 -0.5957 3503TIP3 OH267082 4.524 3.847 8.558 0.1238 0.0951 0.1728 3503TIP3 H167083 4.567 3.813 8.480 0.8475 0.5024 0.3865 3503TIP3 H267084 4.525 3.774 8.619 1.0050 0.2560 0.3654 3504TIP3 OH267085 6.176 10.836 9.794 0.8033 0.6353 -0.1069 3504TIP3 H167086 6.136 10.808 9.876 0.6985 0.6618 -0.1479 3504TIP3 H267087 6.102 10.854 9.736 0.8747 -0.9845 -0.7492 3505TIP3 OH267088 6.137 7.965 10.631 0.1575 -0.3352 -0.0093 3505TIP3 H167089 6.078 8.036 10.658 0.1688 -0.8744 1.4933 3505TIP3 H267090 6.222 8.008 10.620 0.2734 -0.1687 1.3680 3506TIP3 OH267091 6.212 7.611 11.475 -0.3758 -0.0433 -0.4587 3506TIP3 H167092 6.295 7.629 11.518 -1.0254 2.2355 0.0129 3506TIP3 H267093 6.236 7.571 11.392 1.1791 0.4041 -0.2606 3507TIP3 OH267094 2.307 9.652 9.354 0.1438 0.7058 0.0413 3507TIP3 H167095 2.338 9.562 9.350 -1.4564 0.1609 -1.0815 3507TIP3 H267096 2.305 9.681 9.263 -0.9696 1.2736 0.2258 3508TIP3 OH267097 6.708 7.690 11.424 -0.2981 0.0344 -0.2718 3508TIP3 H167098 6.636 7.671 11.485 -0.6445 1.0198 -0.3532 3508TIP3 H267099 6.675 7.762 11.370 1.0194 0.9979 0.1564 3509TIP3 OH267100 2.416 7.510 12.830 0.6527 0.2187 -0.0090 3509TIP3 H167101 2.463 7.564 12.766 0.8898 0.3066 0.2398 3509TIP3 H267102 2.435 7.420 12.804 -3.3513 0.0316 -3.2494 3510TIP3 OH267103 0.047 11.414 9.601 0.2018 -0.7688 0.2014 3510TIP3 H167104 -0.002 11.492 9.624 -0.4680 -1.3280 0.6917 3510TIP3 H267105 0.138 11.437 9.621 -0.1576 -0.6481 1.8476 3511TIP3 OH267106 5.236 4.573 13.295 0.6753 -0.4403 -0.0412 3511TIP3 H167107 5.241 4.524 13.377 0.2566 1.6595 1.3341 3511TIP3 H267108 5.144 4.568 13.270 0.7959 -1.0505 -0.3877 3512TIP3 OH267109 3.556 0.561 2.789 -0.3185 0.7151 -0.5607 3512TIP3 H167110 3.613 0.607 2.728 0.8259 -1.7522 -1.5030 3512TIP3 H267111 3.593 0.473 2.795 -2.2271 -0.0646 1.2884 3513TIP3 OH267112 1.882 3.709 0.311 0.0535 0.0141 -0.4487 3513TIP3 H167113 1.853 3.622 0.341 0.7504 -0.2094 -0.4134 3513TIP3 H267114 1.911 3.753 0.390 1.2579 -0.3307 -0.6779 3514TIP3 OH267115 1.542 7.587 2.793 -0.2215 -0.7188 -0.3769 3514TIP3 H167116 1.615 7.645 2.772 -0.5566 -0.6200 -1.3054 3514TIP3 H267117 1.485 7.640 2.850 0.0260 -0.5258 -0.3056 3515TIP3 OH267118 2.759 7.828 11.695 0.5433 -0.1961 0.3820 3515TIP3 H167119 2.829 7.876 11.738 -0.3433 0.9637 0.5921 3515TIP3 H267120 2.683 7.886 11.701 0.0758 -0.5158 -1.6438 3516TIP3 OH267121 6.852 7.857 12.146 0.2023 0.2719 -0.8206 3516TIP3 H167122 6.927 7.914 12.163 0.0416 0.3003 -0.1900 3516TIP3 H267123 6.807 7.899 12.073 0.3959 0.6521 -0.7264 3517TIP3 OH267124 8.927 3.625 10.600 0.1520 0.7099 0.4986 3517TIP3 H167125 8.871 3.658 10.530 1.9008 -1.2377 -2.0552 3517TIP3 H267126 9.008 3.676 10.592 1.0001 -0.6618 -0.1428 3518TIP3 OH267127 2.814 1.858 9.843 -0.3075 0.4751 0.3210 3518TIP3 H167128 2.842 1.935 9.793 0.2621 -0.0960 -0.2534 3518TIP3 H267129 2.729 1.835 9.807 0.1240 0.0350 -0.4390 3519TIP3 OH267130 7.193 6.450 10.380 -0.2032 0.1085 -0.0690 3519TIP3 H167131 7.249 6.523 10.407 0.0288 0.3468 -1.1388 3519TIP3 H267132 7.143 6.427 10.459 -1.6754 2.6513 -0.1423 3520TIP3 OH267133 2.643 4.329 11.584 -0.1728 -0.2846 -0.1777 3520TIP3 H167134 2.678 4.303 11.670 -0.8502 1.1008 0.5420 3520TIP3 H267135 2.701 4.399 11.554 -0.9726 0.4651 -0.0115 3521TIP3 OH267136 8.588 2.502 9.595 -0.3464 0.0154 0.1416 3521TIP3 H167137 8.623 2.523 9.508 1.0163 -0.5130 0.5459 3521TIP3 H267138 8.502 2.464 9.577 0.3064 -0.9638 -1.0634 3522TIP3 OH267139 1.092 2.225 0.829 0.6548 -0.1186 0.1852 3522TIP3 H167140 1.090 2.298 0.768 -1.0253 0.9794 1.4801 3522TIP3 H267141 1.118 2.150 0.776 -0.8123 0.7765 -1.9032 3523TIP3 OH267142 2.385 5.725 11.560 -0.3394 0.2572 0.2625 3523TIP3 H167143 2.304 5.775 11.573 -0.3032 0.3565 0.1119 3523TIP3 H267144 2.455 5.790 11.570 -0.2738 0.1526 0.4924 3524TIP3 OH267145 5.439 4.425 2.542 0.1676 0.2329 0.2347 3524TIP3 H167146 5.359 4.444 2.591 0.3766 1.3740 0.1584 3524TIP3 H267147 5.410 4.408 2.453 -0.0136 0.4518 0.2508 3525TIP3 OH267148 3.535 2.253 9.040 0.4641 0.2403 0.3059 3525TIP3 H167149 3.509 2.284 9.127 -1.7238 0.1989 -0.2663 3525TIP3 H267150 3.554 2.160 9.052 0.5965 0.3328 0.8273 3526TIP3 OH267151 5.932 11.563 9.145 -0.9389 0.3548 0.5151 3526TIP3 H167152 5.999 11.526 9.201 -0.6948 1.9816 1.3759 3526TIP3 H267153 5.946 11.522 9.060 1.0931 0.5567 0.6992 3527TIP3 OH267154 8.511 4.963 9.751 -0.2135 0.2135 -0.1614 3527TIP3 H167155 8.438 4.983 9.693 -0.5892 0.7562 0.4898 3527TIP3 H267156 8.563 4.899 9.702 -2.0364 -1.5167 0.0723 3528TIP3 OH267157 8.566 0.184 12.084 0.2858 0.1900 0.5574 3528TIP3 H167158 8.587 0.104 12.036 -0.4148 -0.0303 0.6075 3528TIP3 H267159 8.567 0.253 12.018 -1.2837 -0.2037 0.0851 3529TIP3 OH267160 1.183 7.992 13.452 -0.2434 0.3629 -0.5462 3529TIP3 H167161 1.115 8.018 13.390 -1.5670 0.4697 0.8874 3529TIP3 H267162 1.259 8.045 13.429 -0.8479 0.7275 -1.7665 3530TIP3 OH267163 3.429 2.072 9.421 -0.3675 0.5149 0.2768 3530TIP3 H167164 3.441 2.072 9.516 -0.1687 0.3593 0.2522 3530TIP3 H267165 3.510 2.035 9.387 0.5795 2.7967 -0.0967 3531TIP3 OH267166 3.632 7.936 9.708 -0.6329 -0.1911 -0.6572 3531TIP3 H167167 3.715 7.954 9.665 -0.7432 -0.2545 -0.8972 3531TIP3 H267168 3.621 7.841 9.699 -0.4565 -0.2672 -0.1291 3532TIP3 OH267169 4.845 10.826 12.920 -0.1969 0.1235 0.4906 3532TIP3 H167170 4.843 10.886 12.845 -0.8884 0.7906 1.0375 3532TIP3 H267171 4.926 10.849 12.966 -0.9699 1.3559 1.2700 3533TIP3 OH267172 7.453 2.393 10.419 0.0172 0.3856 -0.2573 3533TIP3 H167173 7.444 2.391 10.515 -0.4089 -0.0530 -0.3073 3533TIP3 H267174 7.364 2.407 10.387 0.1564 0.4993 -0.5965 3534TIP3 OH267175 0.117 1.156 1.930 0.3036 0.3580 -0.6723 3534TIP3 H167176 0.046 1.216 1.908 1.1318 1.0551 -1.5145 3534TIP3 H267177 0.122 1.096 1.856 1.0888 0.7846 -0.9679 3535TIP3 OH267178 4.196 5.981 10.579 -0.4846 0.6337 0.2386 3535TIP3 H167179 4.109 6.015 10.558 -1.1994 -0.2399 1.6693 3535TIP3 H267180 4.184 5.929 10.658 1.2013 -0.1651 0.0305 3536TIP3 OH267181 1.053 8.235 11.281 0.2320 -0.3695 0.0721 3536TIP3 H167182 0.974 8.284 11.258 1.1651 -0.2867 -3.6098 3536TIP3 H267183 1.021 8.159 11.328 -2.4679 -1.6128 -3.3457 3537TIP3 OH267184 8.543 7.420 4.901 0.6365 0.0309 -0.1388 3537TIP3 H167185 8.568 7.481 4.970 -0.2013 -0.1722 0.3493 3537TIP3 H267186 8.449 7.407 4.912 0.7924 -1.3765 -0.2000 3538TIP3 OH267187 4.236 7.325 12.358 0.4357 0.1197 -0.3441 3538TIP3 H167188 4.331 7.326 12.372 0.5781 1.2865 -1.2499 3538TIP3 H267189 4.202 7.387 12.422 0.2661 -0.3541 0.0307 3539TIP3 OH267190 1.998 4.461 11.936 0.3041 -0.0022 -0.2104 3539TIP3 H167191 2.039 4.406 11.870 -0.0578 1.2599 -1.5462 3539TIP3 H267192 1.917 4.491 11.895 -0.6608 -0.3074 1.3646 3540TIP3 OH267193 0.779 8.410 9.527 -0.6700 0.0950 0.4059 3540TIP3 H167194 0.730 8.370 9.598 -0.4235 -0.2415 0.3923 3540TIP3 H267195 0.869 8.379 9.540 -0.6035 0.1149 0.0129 3541TIP3 OH267196 2.417 7.409 3.307 -0.1103 -0.4014 0.3277 3541TIP3 H167197 2.326 7.414 3.278 0.2205 -1.1927 -0.9002 3541TIP3 H267198 2.416 7.347 3.380 -0.2584 -2.2104 -1.1277 3542TIP3 OH267199 2.630 7.374 8.554 0.4721 -0.4419 -0.5859 3542TIP3 H167200 2.680 7.361 8.635 -1.1738 0.2228 0.6122 3542TIP3 H267201 2.652 7.462 8.526 0.7639 -0.5326 -0.6392 3543TIP3 OH267202 5.796 9.872 9.420 -0.5361 0.0349 0.2933 3543TIP3 H167203 5.735 9.886 9.347 1.0079 -1.9570 -1.5029 3543TIP3 H267204 5.756 9.800 9.470 -0.7784 0.2813 0.4580 3544TIP3 OH267205 0.252 3.476 12.126 0.3206 -0.5547 0.4038 3544TIP3 H167206 0.190 3.540 12.093 0.1277 -0.5494 0.7737 3544TIP3 H267207 0.200 3.415 12.177 0.8369 0.5095 2.3040 3545TIP3 OH267208 11.405 3.303 10.323 -0.1401 0.1369 -0.4242 3545TIP3 H167209 11.446 3.300 10.410 -1.0364 -0.5560 -0.0105 3545TIP3 H267210 11.452 3.374 10.278 0.5435 0.3145 0.5115 3546TIP3 OH267211 8.811 1.430 0.118 0.4882 0.3140 0.8991 3546TIP3 H167212 8.822 1.515 0.160 -0.3729 1.5391 -1.2001 3546TIP3 H267213 8.718 1.426 0.098 0.8234 -0.3250 -0.6254 3547TIP3 OH267214 10.221 0.430 0.561 0.2439 0.0614 -0.1950 3547TIP3 H167215 10.259 0.518 0.552 0.9974 -0.2118 0.3324 3547TIP3 H267216 10.255 0.397 0.643 -2.0799 0.2677 0.9535 3548TIP3 OH267217 5.144 0.954 1.953 1.0646 0.0615 0.6187 3548TIP3 H167218 5.187 1.039 1.959 1.5238 -0.1181 0.0022 3548TIP3 H267219 5.137 0.923 2.043 1.0943 0.6526 0.8268 3549TIP3 OH267220 3.260 2.014 10.975 0.0948 0.1245 -0.7589 3549TIP3 H167221 3.179 2.029 10.928 0.4533 -0.4909 -1.6084 3549TIP3 H267222 3.294 2.102 10.993 -1.1909 0.4050 0.4093 3550TIP3 OH267223 2.498 1.507 11.626 0.2348 -0.0407 -0.5728 3550TIP3 H167224 2.429 1.455 11.585 -0.1031 1.8809 -2.6468 3550TIP3 H267225 2.552 1.537 11.553 1.3546 1.2079 0.6986 3551TIP3 OH267226 6.042 10.811 1.932 0.0693 0.2529 0.4437 3551TIP3 H167227 5.974 10.782 1.871 0.8792 0.1827 -0.4671 3551TIP3 H267228 6.052 10.904 1.914 -0.9894 0.6501 1.8119 3552TIP3 OH267229 9.088 0.677 10.318 -0.7967 0.1011 -0.2606 3552TIP3 H167230 9.032 0.703 10.245 -2.2059 -0.9466 0.3932 3552TIP3 H267231 9.027 0.652 10.388 0.4141 -2.1940 0.0988 3553TIP3 OH267232 3.749 6.828 12.120 -0.3211 0.5321 -0.1591 3553TIP3 H167233 3.783 6.899 12.066 1.2462 -0.2970 -0.2978 3553TIP3 H267234 3.824 6.797 12.170 -1.2854 -0.1207 0.9433 3554TIP3 OH267235 8.229 3.503 12.008 0.0141 0.2217 0.3844 3554TIP3 H167236 8.271 3.587 11.989 0.8839 -0.4884 -1.0514 3554TIP3 H267237 8.260 3.444 11.938 -3.1021 -0.4837 -0.5896 3555TIP3 OH267238 5.023 1.059 10.632 -0.0262 0.0609 0.6475 3555TIP3 H167239 4.963 1.013 10.572 -0.2239 0.6391 0.3965 3555TIP3 H267240 5.109 1.022 10.613 -0.1186 0.1034 0.1399 3556TIP3 OH267241 3.906 9.559 11.074 0.2170 -0.2052 0.3853 3556TIP3 H167242 3.863 9.474 11.068 -1.8911 0.8604 -0.7355 3556TIP3 H267243 3.836 9.623 11.058 1.6482 1.7737 1.5273 3557TIP3 OH267244 5.148 3.718 9.284 -0.7180 0.1733 -0.4057 3557TIP3 H167245 5.118 3.705 9.374 -1.4899 0.9340 -0.5333 3557TIP3 H267246 5.073 3.692 9.231 0.7726 -3.3449 -1.0024 3558TIP3 OH267247 11.215 11.232 1.509 -0.1499 0.6179 0.3025 3558TIP3 H167248 11.223 11.200 1.419 0.6659 0.0507 0.5651 3558TIP3 H267249 11.205 11.327 1.499 -1.4302 0.4338 -0.4319 3559TIP3 OH267250 0.022 0.428 13.425 -0.4536 0.4868 0.3244 3559TIP3 H167251 -0.001 0.428 13.332 -3.7120 -0.5371 0.9944 3559TIP3 H267252 0.022 0.521 13.449 -2.3731 0.6777 -0.2031 3560TIP3 OH267253 10.242 3.580 10.325 -0.0744 -0.4271 0.3624 3560TIP3 H167254 10.186 3.645 10.283 -0.9499 -0.9911 0.6213 3560TIP3 H267255 10.220 3.498 10.281 0.1203 -0.7622 0.8827 3561TIP3 OH267256 0.041 6.096 13.567 -0.1070 -0.4091 0.3021 3561TIP3 H167257 0.131 6.068 13.585 -0.0853 -0.7948 -0.3862 3561TIP3 H267258 0.008 6.032 13.504 -0.7007 0.0126 0.1773 3562TIP3 OH267259 11.093 1.905 2.036 0.3019 0.5922 -0.2370 3562TIP3 H167260 11.067 1.827 1.987 -0.4454 -0.1716 1.3004 3562TIP3 H267261 11.053 1.978 1.989 -3.4382 -0.3893 1.0503 3563TIP3 OH267262 3.437 3.405 9.788 -0.3426 0.0595 -0.2208 3563TIP3 H167263 3.417 3.408 9.881 -0.7235 -0.3249 -0.2861 3563TIP3 H267264 3.454 3.496 9.764 0.9219 0.0196 0.4649 3564TIP3 OH267265 3.774 5.156 11.879 0.1427 -0.5642 -0.1112 3564TIP3 H167266 3.687 5.193 11.868 0.6196 0.2902 -1.3075 3564TIP3 H267267 3.792 5.165 11.973 0.3936 2.7830 -0.3418 3565TIP3 OH267268 9.571 8.704 12.818 -0.4748 -0.9981 0.1143 3565TIP3 H167269 9.625 8.690 12.741 1.1766 0.9891 0.8326 3565TIP3 H267270 9.495 8.753 12.786 -0.5351 -1.4481 -0.4515 3566TIP3 OH267271 6.546 5.666 9.443 0.5351 0.4026 -0.0701 3566TIP3 H167272 6.605 5.637 9.374 0.0340 -0.4337 -0.1639 3566TIP3 H267273 6.458 5.648 9.408 0.2646 0.4691 0.5636 3567TIP3 OH267274 2.943 1.258 0.158 0.5626 -0.9954 -0.0682 3567TIP3 H167275 2.876 1.197 0.189 1.5313 -2.1187 -0.1153 3567TIP3 H267276 3.012 1.202 0.122 0.2521 0.1951 -2.7450 3568TIP3 OH267277 4.653 4.326 8.929 0.4061 -0.5090 0.5265 3568TIP3 H167278 4.707 4.309 8.852 0.5703 0.5237 0.4007 3568TIP3 H267279 4.565 4.299 8.902 0.3531 0.3984 -0.2377 3569TIP3 OH267280 3.281 10.293 10.216 0.2199 -0.2905 -0.3255 3569TIP3 H167281 3.229 10.217 10.242 2.0928 -1.6916 -0.4748 3569TIP3 H267282 3.306 10.334 10.299 -1.6493 0.8498 -0.2586 3570TIP3 OH267283 11.438 5.805 0.331 -1.0411 0.0001 0.1175 3570TIP3 H167284 11.415 5.756 0.410 -2.4480 1.0641 0.4068 3570TIP3 H267285 11.497 5.874 0.362 -1.9162 0.6675 0.3270 3571TIP3 OH267286 5.364 5.642 0.749 0.5658 0.5752 -0.0372 3571TIP3 H167287 5.441 5.684 0.709 -0.6617 3.4860 0.3970 3571TIP3 H267288 5.324 5.594 0.677 2.2710 -0.2789 -0.4782 3572TIP3 OH267289 6.560 4.996 10.732 -0.5461 0.2558 -0.4043 3572TIP3 H167290 6.568 5.042 10.816 -0.6393 -0.5918 0.0794 3572TIP3 H267291 6.478 5.027 10.695 0.7154 2.6377 -1.4450 3573TIP3 OH267292 7.224 2.121 2.329 -0.4096 0.3197 0.5970 3573TIP3 H167293 7.211 2.074 2.247 0.1847 -0.6539 1.0443 3573TIP3 H267294 7.242 2.211 2.302 0.4796 -0.1249 -0.3845 3574TIP3 OH267295 8.818 2.929 11.224 -0.5441 0.2180 0.2693 3574TIP3 H167296 8.759 2.963 11.292 -0.0974 2.1378 -0.2441 3574TIP3 H267297 8.837 2.840 11.252 -0.6809 0.8092 2.4620 3575TIP3 OH267298 2.786 0.588 12.276 0.8445 -0.5052 0.5476 3575TIP3 H167299 2.863 0.598 12.220 0.2893 1.3605 0.0333 3575TIP3 H267300 2.713 0.573 12.216 0.4369 0.2698 0.8297 3576TIP3 OH267301 3.143 6.705 9.419 0.8584 0.4265 -0.7710 3576TIP3 H167302 3.054 6.678 9.398 0.4381 0.9367 0.3399 3576TIP3 H267303 3.135 6.758 9.498 2.2252 -0.1310 -0.2259 3577TIP3 OH267304 1.537 3.742 10.305 -0.2066 -0.1327 -0.7025 3577TIP3 H167305 1.516 3.694 10.384 -1.1422 -0.3392 -1.0597 3577TIP3 H267306 1.489 3.825 10.313 -0.2508 -0.1242 -1.0138 3578TIP3 OH267307 6.975 3.426 0.670 -0.0066 0.1590 0.0822 3578TIP3 H167308 6.975 3.338 0.632 -2.0885 0.5033 -0.8525 3578TIP3 H267309 7.019 3.416 0.754 -0.9138 -1.9533 0.3645 3579TIP3 OH267310 5.253 3.585 11.101 0.2358 -0.3382 -0.3393 3579TIP3 H167311 5.309 3.587 11.023 1.6054 -1.1197 0.5821 3579TIP3 H267312 5.198 3.508 11.089 0.3710 -0.3969 -0.5920 3580TIP3 OH267313 9.638 1.613 10.446 -0.0679 -0.3280 0.3496 3580TIP3 H167314 9.591 1.678 10.394 1.4215 -0.2507 -0.9902 3580TIP3 H267315 9.665 1.546 10.382 2.3932 0.0956 0.8344 3581TIP3 OH267316 6.863 5.352 1.137 0.0773 -0.1218 -0.0564 3581TIP3 H167317 6.934 5.301 1.100 0.7405 0.9598 -0.3161 3581TIP3 H267318 6.903 5.435 1.164 -1.3809 1.3512 -2.0456 3582TIP3 OH267319 6.290 0.837 8.748 0.1457 -0.4321 -1.0321 3582TIP3 H167320 6.228 0.877 8.688 0.6480 -0.2597 -1.4480 3582TIP3 H267321 6.347 0.909 8.775 -0.1197 -0.4946 -0.2842 3583TIP3 OH267322 10.042 7.906 10.463 0.0065 0.2385 -0.1403 3583TIP3 H167323 10.018 7.946 10.547 0.8350 0.1749 0.1338 3583TIP3 H267324 10.123 7.858 10.481 0.8599 1.2006 -1.2424 3584TIP3 OH267325 8.793 11.211 9.700 -0.3598 0.0579 0.5629 3584TIP3 H167326 8.855 11.141 9.721 0.2898 0.6660 0.6899 3584TIP3 H267327 8.708 11.176 9.727 0.1320 -0.1466 1.9092 3585TIP3 OH267328 7.329 3.081 10.113 0.4541 -0.1313 0.2246 3585TIP3 H167329 7.374 3.160 10.143 0.8946 -0.5524 0.6822 3585TIP3 H267330 7.308 3.034 10.193 1.1701 -1.0133 -0.0941 3586TIP3 OH267331 4.643 7.679 12.438 0.3358 -0.4362 0.1242 3586TIP3 H167332 4.584 7.604 12.436 0.1222 -0.2589 -0.6879 3586TIP3 H267333 4.730 7.641 12.453 0.2681 -0.8765 -0.5644 3587TIP3 OH267334 9.773 2.277 12.349 -0.0682 -0.7563 -0.8100 3587TIP3 H167335 9.830 2.204 12.374 0.1646 -0.6986 -1.1810 3587TIP3 H267336 9.786 2.342 12.418 2.1332 0.2670 -2.1134 3588TIP3 OH267337 5.429 10.190 3.661 -1.0100 -0.0983 -0.4989 3588TIP3 H167338 5.519 10.198 3.630 -1.0292 -2.3243 -1.2541 3588TIP3 H267339 5.378 10.244 3.600 -0.1961 1.4853 0.1566 3589TIP3 OH267340 0.457 1.407 11.504 -0.1995 -0.4106 0.0356 3589TIP3 H167341 0.440 1.384 11.413 0.3298 -1.1142 0.1044 3589TIP3 H267342 0.391 1.473 11.525 1.0521 1.4532 -1.5185 3590TIP3 OH267343 6.707 4.524 12.984 0.0152 0.2254 0.8435 3590TIP3 H167344 6.792 4.510 12.943 0.2848 -1.3247 1.8242 3590TIP3 H267345 6.705 4.618 13.004 1.4112 0.3234 0.6223 3591TIP3 OH267346 1.479 0.172 12.830 -0.2539 0.2904 -0.2943 3591TIP3 H167347 1.520 0.247 12.785 -2.1096 1.5472 -0.0025 3591TIP3 H267348 1.482 0.101 12.765 -0.2147 1.2085 -1.3373 3592TIP3 OH267349 3.999 9.045 0.479 -0.0718 -0.3232 -0.0325 3592TIP3 H167350 4.010 9.091 0.563 -1.5051 -0.2537 0.1516 3592TIP3 H267351 3.909 9.065 0.454 0.4094 -0.1607 -1.7226 3593TIP3 OH267352 1.169 7.241 8.530 -0.0939 -0.4602 -0.3173 3593TIP3 H167353 1.160 7.263 8.623 -0.5193 0.8762 -0.6472 3593TIP3 H267354 1.115 7.307 8.485 2.6856 1.0265 -1.7277 3594TIP3 OH267355 1.189 6.740 10.218 0.3937 -0.0693 -0.3518 3594TIP3 H167356 1.164 6.813 10.161 -0.3607 0.2242 0.3379 3594TIP3 H267357 1.106 6.704 10.248 0.7396 -1.4934 -1.0017 3595TIP3 OH267358 3.806 9.578 11.400 0.1848 -0.0506 -0.3161 3595TIP3 H167359 3.732 9.535 11.443 0.9864 -0.8952 0.2448 3595TIP3 H267360 3.811 9.537 11.314 0.6003 -0.6862 0.0099 3596TIP3 OH267361 6.742 3.305 10.250 -0.0416 -0.3119 -0.4484 3596TIP3 H167362 6.804 3.377 10.254 -0.5527 0.3217 -2.4417 3596TIP3 H267363 6.670 3.331 10.306 0.3464 0.1375 -0.1573 3597TIP3 OH267364 2.803 7.338 10.251 0.1184 -0.3566 0.3208 3597TIP3 H167365 2.776 7.275 10.319 0.5597 -1.2497 -0.3088 3597TIP3 H267366 2.884 7.376 10.285 1.8045 -2.6869 -0.7579 3598TIP3 OH267367 3.917 7.228 10.169 0.3876 0.5717 0.1853 3598TIP3 H167368 3.874 7.221 10.254 0.5820 -1.0170 0.1816 3598TIP3 H267369 3.963 7.311 10.172 0.2990 0.5946 1.5953 3599TIP3 OH267370 4.582 10.649 2.344 0.3862 -0.1732 0.2249 3599TIP3 H167371 4.542 10.682 2.425 0.7534 -0.9871 0.7497 3599TIP3 H267372 4.560 10.556 2.342 -0.9401 0.1440 -1.4310 3600TIP3 OH267373 1.138 3.543 12.522 0.3753 0.7827 0.0844 3600TIP3 H167374 1.194 3.467 12.533 -1.0636 -0.4012 -0.3926 3600TIP3 H267375 1.169 3.606 12.587 -0.9831 -1.7491 3.4707 3601TIP3 OH267376 7.815 3.360 12.794 0.5949 -0.7639 0.4430 3601TIP3 H167377 7.794 3.333 12.883 3.6960 0.6713 1.7498 3601TIP3 H267378 7.825 3.455 12.799 -0.8669 -0.4114 -1.8794 3602TIP3 OH267379 2.230 7.800 0.147 0.4320 0.0524 0.6641 3602TIP3 H167380 2.152 7.855 0.141 0.9436 0.7062 -0.3047 3602TIP3 H267381 2.281 7.822 0.069 1.5765 -0.3784 1.2656 3603TIP3 OH267382 6.523 1.109 10.531 0.5512 -0.0418 0.6104 3603TIP3 H167383 6.557 1.193 10.561 -0.8497 1.2244 -1.0999 3603TIP3 H267384 6.545 1.106 10.438 0.2243 -1.3898 0.5546 3604TIP3 OH267385 9.643 0.795 10.889 -0.0817 0.6086 0.6053 3604TIP3 H167386 9.621 0.848 10.812 -3.0923 1.1561 1.6692 3604TIP3 H267387 9.738 0.796 10.893 0.2598 -0.0937 -3.4817 3605TIP3 OH267388 7.195 5.496 10.329 0.1468 0.2995 -0.4990 3605TIP3 H167389 7.126 5.541 10.378 1.1909 -0.6767 2.0344 3605TIP3 H267390 7.275 5.517 10.376 0.8317 -3.1902 0.1546 3606TIP3 OH267391 0.803 6.969 9.032 -0.1339 -0.2337 -0.1269 3606TIP3 H167392 0.733 6.946 9.094 -0.9454 0.1267 -0.8793 3606TIP3 H267393 0.758 7.019 8.964 1.0700 0.9981 -0.0465 3607TIP3 OH267394 5.903 6.584 11.149 -0.2343 0.3259 0.5071 3607TIP3 H167395 5.900 6.674 11.119 -1.3369 0.2659 0.4054 3607TIP3 H267396 5.941 6.535 11.075 1.8689 0.8915 1.1288 3608TIP3 OH267397 6.812 4.724 9.143 -0.3187 0.5117 -0.0213 3608TIP3 H167398 6.740 4.748 9.085 0.1709 -1.0414 -1.3545 3608TIP3 H267399 6.890 4.726 9.087 0.4600 0.7238 1.0356 3609TIP3 OH267400 8.703 0.814 0.360 -0.3096 -0.8408 -0.1212 3609TIP3 H167401 8.681 0.893 0.410 0.9259 0.6940 -1.8552 3609TIP3 H267402 8.650 0.821 0.281 1.3796 -0.5750 -1.2821 3610TIP3 OH267403 8.282 6.184 13.424 0.4873 0.8163 0.4253 3610TIP3 H167404 8.205 6.161 13.475 1.0555 -1.1770 0.4755 3610TIP3 H267405 8.356 6.163 13.481 1.0924 0.6080 -0.4121 3611TIP3 OH267406 5.776 5.129 8.992 -0.2248 0.3587 -0.0562 3611TIP3 H167407 5.683 5.110 9.001 -0.4931 0.7026 -1.7418 3611TIP3 H267408 5.817 5.043 8.980 -0.1392 0.1006 1.8417 3612TIP3 OH267409 3.565 4.722 1.580 0.4374 -0.3563 0.0426 3612TIP3 H167410 3.652 4.732 1.620 0.7904 -1.1668 -0.4805 3612TIP3 H267411 3.529 4.811 1.578 2.0464 0.3296 -1.4546 3613TIP3 OH267412 1.602 6.040 1.334 -0.0636 0.0641 -0.2547 3613TIP3 H167413 1.685 6.002 1.363 0.6436 -1.4280 -3.6963 3613TIP3 H267414 1.628 6.118 1.285 -0.8050 0.3111 -0.2596 3614TIP3 OH267415 10.855 5.802 8.668 0.3596 0.3092 -0.4298 3614TIP3 H167416 10.946 5.773 8.656 0.3057 -0.1357 0.1857 3614TIP3 H267417 10.821 5.812 8.579 1.2881 1.3746 -0.6811 3615TIP3 OH267418 5.670 1.864 1.153 -0.3468 -0.0704 0.1203 3615TIP3 H167419 5.640 1.822 1.072 0.0417 -1.1559 0.5256 3615TIP3 H267420 5.612 1.939 1.163 -0.8909 -0.3480 -0.7730 3616TIP3 OH267421 10.095 11.205 10.162 0.4060 0.3399 -0.0447 3616TIP3 H167422 10.110 11.250 10.078 0.4336 1.2356 0.4281 3616TIP3 H267423 10.011 11.240 10.192 -1.1852 -2.2738 -1.1541 3617TIP3 OH267424 2.863 8.574 10.732 0.0837 -0.0400 -0.3420 3617TIP3 H167425 2.898 8.662 10.743 -2.2685 0.8589 0.8222 3617TIP3 H267426 2.931 8.525 10.686 1.4655 2.3642 -0.9783 3618TIP3 OH267427 6.282 1.408 0.155 0.0228 -0.6448 -0.3431 3618TIP3 H167428 6.206 1.353 0.174 -0.4047 0.1018 0.1671 3618TIP3 H267429 6.349 1.377 0.216 -0.2756 -0.4926 0.0710 3619TIP3 OH267430 1.482 0.827 9.656 -0.1498 0.1815 -0.3676 3619TIP3 H167431 1.557 0.882 9.632 1.6294 -0.5492 2.9312 3619TIP3 H267432 1.437 0.877 9.724 -0.4512 -0.9997 0.3183 3620TIP3 OH267433 3.218 6.378 10.555 0.5424 -0.0278 0.2014 3620TIP3 H167434 3.312 6.390 10.537 0.7623 0.1722 1.4053 3620TIP3 H267435 3.174 6.410 10.476 1.5275 -1.4328 -0.9579 3621TIP3 OH267436 8.895 8.566 0.649 -0.1056 0.1028 -0.3213 3621TIP3 H167437 8.813 8.613 0.639 -0.8801 -1.1152 0.0803 3621TIP3 H267438 8.879 8.481 0.610 1.0199 -0.1039 -0.3743 3622TIP3 OH267439 8.585 1.926 1.299 -0.1355 -0.6238 0.1036 3622TIP3 H167440 8.616 1.848 1.253 2.6220 0.4099 0.0554 3622TIP3 H267441 8.565 1.894 1.388 1.4777 -1.3506 0.2529 3623TIP3 OH267442 10.562 0.802 9.499 0.0802 0.7975 -0.3368 3623TIP3 H167443 10.651 0.770 9.505 -0.2995 -0.2379 -0.0239 3623TIP3 H267444 10.512 0.728 9.465 -1.0122 0.6593 1.4250 3624TIP3 OH267445 11.083 3.710 10.401 0.0017 0.2906 0.1729 3624TIP3 H167446 11.091 3.615 10.398 -1.2307 0.1995 -1.4435 3624TIP3 H267447 11.079 3.731 10.494 0.5032 -1.2140 0.5567 3625TIP3 OH267448 4.077 3.081 8.916 0.2277 0.3093 0.3974 3625TIP3 H167449 4.159 3.126 8.896 0.1405 -0.2894 -1.5092 3625TIP3 H267450 4.058 3.030 8.837 -2.6991 1.5018 0.2185 3626TIP3 OH267451 9.191 4.473 11.284 0.3802 -0.0217 -0.2052 3626TIP3 H167452 9.198 4.512 11.197 -0.5488 3.0863 0.9509 3626TIP3 H267453 9.278 4.485 11.322 0.3985 -0.0609 -0.2333 3627TIP3 OH267454 3.347 3.344 4.514 -0.0309 0.6789 0.5419 3627TIP3 H167455 3.349 3.356 4.419 0.7780 1.7410 0.6749 3627TIP3 H267456 3.256 3.364 4.538 -0.8178 -1.6519 -0.2112 3628TIP3 OH267457 1.776 4.654 10.706 0.6098 0.3967 -0.2468 3628TIP3 H167458 1.745 4.658 10.796 0.1056 -2.1457 -0.2408 3628TIP3 H267459 1.701 4.681 10.653 0.2611 -0.0712 0.0103 3629TIP3 OH267460 0.441 6.892 10.141 0.4537 0.3096 0.5178 3629TIP3 H167461 0.352 6.872 10.167 1.1371 -0.4626 2.4271 3629TIP3 H267462 0.485 6.807 10.139 1.2884 0.7395 0.1978 3630TIP3 OH267463 1.217 2.011 9.468 -0.4124 -0.0195 0.7034 3630TIP3 H167464 1.182 2.063 9.395 -0.3099 -0.0319 0.6454 3630TIP3 H267465 1.194 2.061 9.546 -1.4822 -0.5462 0.7399 3631TIP3 OH267466 7.707 2.096 0.566 -0.3111 0.2267 0.1645 3631TIP3 H167467 7.710 2.192 0.558 0.0641 0.2249 0.2728 3631TIP3 H267468 7.762 2.077 0.642 -2.0602 0.0890 1.4856 3632TIP3 OH267469 8.140 9.729 10.769 0.2311 -0.1739 0.1523 3632TIP3 H167470 8.182 9.643 10.765 -0.3910 -0.4383 -1.2636 3632TIP3 H267471 8.113 9.738 10.860 -2.1789 -2.7121 -0.1875 3633TIP3 OH267472 4.711 6.414 9.219 0.0351 -0.3914 -0.1286 3633TIP3 H167473 4.661 6.426 9.300 -0.6997 -0.2182 -0.5974 3633TIP3 H267474 4.777 6.349 9.241 0.7281 0.6485 0.9981 3634TIP3 OH267475 3.336 3.867 11.454 0.6644 -0.7012 -0.4777 3634TIP3 H167476 3.377 3.940 11.407 -0.0173 0.3522 0.5020 3634TIP3 H267477 3.403 3.838 11.516 0.4737 0.0690 0.1200 3635TIP3 OH267478 4.984 4.197 12.345 0.5750 -0.5960 -0.2134 3635TIP3 H167479 4.955 4.274 12.296 0.3997 -0.6939 -0.2665 3635TIP3 H267480 5.063 4.226 12.391 0.9478 -0.6065 -0.8345 3636TIP3 OH267481 6.069 3.879 10.088 0.6690 -0.6043 -0.4522 3636TIP3 H167482 5.994 3.861 10.031 1.0874 -2.2913 -0.5316 3636TIP3 H267483 6.085 3.972 10.078 -2.3366 0.1577 0.7137 3637TIP3 OH267484 5.121 1.721 0.672 0.0345 0.5523 0.2358 3637TIP3 H167485 5.086 1.632 0.667 0.3784 0.2269 2.3084 3637TIP3 H267486 5.123 1.753 0.582 -1.0304 -1.1741 -0.4288 3638TIP3 OH267487 4.696 4.613 13.523 -0.6647 0.0966 -0.8303 3638TIP3 H167488 4.614 4.662 13.528 -1.2353 -0.8014 -1.1258 3638TIP3 H267489 4.716 4.608 13.430 -0.3669 0.1570 -0.7721 3639TIP3 OH267490 1.886 4.567 9.183 -0.5086 0.4808 0.3221 3639TIP3 H167491 1.901 4.645 9.130 -0.8864 1.2946 1.3723 3639TIP3 H267492 1.967 4.517 9.176 -1.0339 -0.1917 -2.1727 3640TIP3 OH267493 3.756 3.815 12.213 -0.4559 -0.3165 0.3998 3640TIP3 H167494 3.684 3.762 12.180 -0.6531 0.5798 -0.6881 3640TIP3 H267495 3.713 3.885 12.262 -0.4556 0.9300 -1.2786 3641TIP3 OH267496 4.683 3.077 8.490 0.2468 -0.3430 -0.0929 3641TIP3 H167497 4.670 3.153 8.546 0.5973 -0.0723 -0.3786 3641TIP3 H267498 4.600 3.029 8.496 0.2433 -0.2630 0.5694 3642TIP3 OH267499 2.869 5.213 8.549 -0.7122 -0.1789 0.1326 3642TIP3 H167500 2.937 5.214 8.482 -1.5194 0.3742 -0.7213 3642TIP3 H267501 2.802 5.273 8.515 -1.3542 -0.2520 1.2219 3643TIP3 OH267502 8.340 1.649 9.745 -0.4638 -0.6641 -0.0403 3643TIP3 H167503 8.315 1.647 9.652 1.0383 -0.9091 -0.4799 3643TIP3 H267504 8.408 1.581 9.752 1.1271 0.9182 0.6972 3644TIP3 OH267505 1.418 6.335 9.494 -0.6771 0.1052 0.2346 3644TIP3 H167506 1.494 6.315 9.547 0.7244 1.1339 -1.2794 3644TIP3 H267507 1.444 6.412 9.442 -3.5768 2.0182 1.3525 3645TIP3 OH267508 4.275 1.748 11.473 0.2498 0.2165 0.1829 3645TIP3 H167509 4.310 1.661 11.453 -0.1945 -0.4796 2.2106 3645TIP3 H267510 4.260 1.747 11.567 -0.7137 2.1649 0.1063 3646TIP3 OH267511 3.756 2.293 8.558 0.3139 -0.1756 0.8073 3646TIP3 H167512 3.673 2.253 8.533 0.0487 -1.3986 3.3110 3646TIP3 H267513 3.731 2.373 8.603 0.4644 -0.5092 1.5005 3647TIP3 OH267514 8.694 8.445 0.313 -0.6738 0.0691 0.3399 3647TIP3 H167515 8.664 8.399 0.234 1.9967 0.1724 -0.8243 3647TIP3 H267516 8.772 8.398 0.340 -1.0459 0.5853 2.4572 3648TIP3 OH267517 7.128 1.784 9.336 0.1170 -0.4295 0.1404 3648TIP3 H167518 7.088 1.844 9.273 -1.2617 0.5740 1.8815 3648TIP3 H267519 7.062 1.772 9.404 2.2365 0.2741 2.5181 3649TIP3 OH267520 1.249 2.598 1.937 0.0775 0.2102 -0.0989 3649TIP3 H167521 1.231 2.689 1.912 -0.8064 0.0577 -0.0762 3649TIP3 H267522 1.247 2.549 1.855 -1.7924 -0.1293 0.0859 3650TIP3 OH267523 2.801 2.224 0.757 -0.5614 -0.1548 -0.2935 3650TIP3 H167524 2.787 2.294 0.821 -0.7786 -1.6211 1.3581 3650TIP3 H267525 2.891 2.196 0.771 -1.0424 -1.4469 0.4419 3651TIP3 OH267526 7.582 5.628 13.091 0.5178 -0.0950 -0.2064 3651TIP3 H167527 7.645 5.627 13.019 1.8988 -1.5718 0.9347 3651TIP3 H267528 7.636 5.625 13.170 -0.9697 -0.3456 0.8511 3652TIP3 OH267529 3.846 3.515 8.913 0.0522 0.2287 -0.2725 3652TIP3 H167530 3.759 3.518 8.874 -2.7619 -0.1530 5.0815 3652TIP3 H267531 3.850 3.431 8.958 4.2474 -0.7318 -1.9232 3653TIP3 OH267532 2.154 3.414 9.797 -0.4399 -0.3334 0.4075 3653TIP3 H167533 2.142 3.509 9.800 -1.6985 -0.4453 -0.4409 3653TIP3 H267534 2.104 3.382 9.872 -0.6630 -0.3754 0.2426 3654TIP3 OH267535 7.692 5.964 12.101 0.1840 0.3055 -0.6190 3654TIP3 H167536 7.723 5.962 12.191 -2.1176 2.4792 0.3384 3654TIP3 H267537 7.664 5.874 12.082 2.3037 -0.5754 0.1403 3655TIP3 OH267538 2.113 3.337 11.783 -0.2454 -0.5209 0.3627 3655TIP3 H167539 2.115 3.390 11.862 -0.8339 -1.3735 0.9693 3655TIP3 H267540 2.139 3.250 11.812 2.0163 -0.3125 -0.8540 3656TIP3 OH267541 7.305 3.441 0.445 -0.1289 -0.1201 1.0545 3656TIP3 H167542 7.307 3.461 0.539 -1.8177 -1.7923 1.5010 3656TIP3 H267543 7.275 3.350 0.440 0.7109 -0.3348 -1.0968 3657TIP3 OH267544 9.101 3.143 9.953 0.3493 -0.0748 0.5745 3657TIP3 H167545 9.029 3.183 9.904 0.1401 -1.2949 -0.1686 3657TIP3 H267546 9.061 3.114 10.035 0.2812 0.3506 0.6920 3658TIP3 OH267547 4.482 8.087 9.788 0.2651 0.2757 -0.2443 3658TIP3 H167548 4.567 8.088 9.833 -0.1244 -0.1365 0.5379 3658TIP3 H267549 4.454 8.178 9.788 -0.3870 0.1281 1.7030 3659TIP3 OH267550 1.593 1.869 9.641 0.1189 -0.1991 -0.0039 3659TIP3 H167551 1.524 1.889 9.704 0.7809 -0.3237 0.7636 3659TIP3 H267552 1.586 1.938 9.575 0.8206 1.2081 1.3451 3660TIP3 OH267553 0.676 3.196 2.166 0.1290 -0.1350 0.2507 3660TIP3 H167554 0.615 3.122 2.160 1.0786 -0.8899 -0.2010 3660TIP3 H267555 0.708 3.192 2.256 -1.3414 0.9817 0.8734 3661TIP3 OH267556 4.206 11.289 9.805 -0.6386 0.3424 -0.0942 3661TIP3 H167557 4.288 11.276 9.757 -0.7681 0.6693 -0.4002 3661TIP3 H267558 4.190 11.205 9.847 -0.7856 -0.0997 -1.0122 3662TIP3 OH267559 9.068 3.169 9.638 -0.0795 -0.3369 0.0648 3662TIP3 H167560 9.012 3.155 9.714 -1.0721 -0.4786 -0.6824 3662TIP3 H267561 9.098 3.081 9.614 0.6885 -0.2394 0.6089 3663TIP3 OH267562 11.264 3.265 9.602 -0.5227 0.1782 0.1953 3663TIP3 H167563 11.218 3.347 9.620 -0.2652 0.2295 0.6506 3663TIP3 H267564 11.247 3.248 9.510 -1.2375 0.3286 0.2908 3664TIP3 OH267565 3.922 6.838 9.656 -0.3181 0.1093 0.3528 3664TIP3 H167566 3.940 6.885 9.574 -0.3627 -0.7757 -0.1675 3664TIP3 H267567 3.939 6.746 9.636 -0.9903 -0.1990 1.1465 3665TIP3 OH267568 7.332 6.196 10.714 -0.1081 0.1237 0.5323 3665TIP3 H167569 7.404 6.159 10.765 -0.6702 -0.3049 1.0254 3665TIP3 H267570 7.284 6.251 10.776 0.4640 1.3657 -0.0836 3666TIP3 OH267571 7.815 7.022 10.787 -0.1129 0.3356 -0.3746 3666TIP3 H167572 7.807 6.978 10.702 -1.3879 0.7849 -0.5058 3666TIP3 H267573 7.859 7.105 10.766 -1.1710 0.8228 -0.7551 3667TIP3 OH267574 1.925 0.484 0.279 -0.0545 -0.4050 -0.2808 3667TIP3 H167575 1.896 0.550 0.342 -1.4536 -2.1424 0.9766 3667TIP3 H267576 1.851 0.425 0.269 1.2180 -1.9301 -1.2003 3668TIP3 OH267577 2.891 5.635 11.198 0.4598 0.3941 -0.2259 3668TIP3 H167578 2.933 5.649 11.113 -1.6276 -0.5062 -1.4804 3668TIP3 H267579 2.825 5.568 11.181 1.2532 -1.2710 2.5679 3669TIP3 OH267580 1.058 6.334 1.961 0.1274 -0.0850 -0.1276 3669TIP3 H167581 1.014 6.377 2.034 0.5712 0.9710 -0.4679 3669TIP3 H267582 1.142 6.306 1.997 -0.5502 -1.5940 0.3653 3670TIP3 OH267583 3.499 2.867 10.547 -0.1221 0.3046 -0.2183 3670TIP3 H167584 3.496 2.782 10.592 0.9615 0.6347 0.5183 3670TIP3 H267585 3.414 2.874 10.504 -0.4775 -0.8688 0.2463 3671TIP3 OH267586 6.116 0.246 3.628 0.0960 -0.3803 0.1247 3671TIP3 H167587 6.161 0.256 3.544 3.4730 2.2793 2.0231 3671TIP3 H267588 6.142 0.159 3.659 0.6814 -0.4728 -0.5979 3672TIP3 OH267589 11.278 8.537 10.798 -0.5537 0.4723 0.0327 3672TIP3 H167590 11.189 8.525 10.765 -0.1377 0.2922 -1.0676 3672TIP3 H267591 11.266 8.579 10.883 -1.7942 -2.3300 1.3430 3673TIP3 OH267592 1.957 2.381 0.853 0.4371 0.7101 -0.0847 3673TIP3 H167593 2.031 2.440 0.837 0.2257 0.7246 -1.0919 3673TIP3 H267594 1.997 2.301 0.887 1.1591 0.0205 -2.3550 3674TIP3 OH267595 5.994 6.946 1.652 -0.7664 -0.1070 0.8081 3674TIP3 H167596 5.910 6.943 1.698 -0.5302 -0.5941 1.2157 3674TIP3 H267597 6.056 6.905 1.712 -0.4545 -0.7770 0.0453 3675TIP3 OH267598 1.942 6.459 10.302 -0.7582 -0.4290 -0.2838 3675TIP3 H167599 1.957 6.464 10.207 -0.0365 -2.1710 -0.3158 3675TIP3 H267600 2.028 6.433 10.337 -1.2377 -0.6507 0.7350 3676TIP3 OH267601 9.381 2.298 2.774 0.4573 0.4391 -0.0819 3676TIP3 H167602 9.418 2.371 2.724 -1.1399 0.7550 -0.8893 3676TIP3 H267603 9.446 2.228 2.767 0.8362 0.9050 -1.5484 3677TIP3 OH267604 0.213 8.393 10.600 -0.0571 0.2614 -0.8973 3677TIP3 H167605 0.200 8.476 10.648 2.3403 -1.4755 3.2944 3677TIP3 H267606 0.231 8.420 10.510 -0.2164 4.2156 0.0664 3678TIP3 OH267607 3.104 10.594 8.316 0.5140 0.2857 -0.4461 3678TIP3 H167608 3.157 10.570 8.240 2.1815 0.8927 0.4845 3678TIP3 H267609 3.154 10.663 8.360 -0.4959 0.0900 1.0972 3679TIP3 OH267610 8.765 7.639 9.149 0.1785 0.1901 -0.2042 3679TIP3 H167611 8.831 7.707 9.138 1.4135 -1.0500 -0.7588 3679TIP3 H267612 8.731 7.651 9.238 0.1595 1.6896 -0.3994 3680TIP3 OH267613 1.689 10.094 11.071 -0.2576 0.1924 -1.1336 3680TIP3 H167614 1.766 10.149 11.086 0.4579 -0.7920 -1.0941 3680TIP3 H267615 1.637 10.102 11.152 0.1503 0.3206 -0.8821 3681TIP3 OH267616 9.669 5.867 11.643 0.6000 -0.0844 -0.5141 3681TIP3 H167617 9.716 5.935 11.596 0.7362 0.3222 0.2047 3681TIP3 H267618 9.656 5.798 11.578 -0.5338 1.0783 -1.5943 3682TIP3 OH267619 7.836 7.568 10.688 0.2099 0.0530 0.1296 3682TIP3 H167620 7.788 7.493 10.652 1.5031 -0.6092 -0.2718 3682TIP3 H267621 7.791 7.644 10.651 -0.4484 -0.5424 -0.3404 3683TIP3 OH267622 4.665 8.005 9.043 -0.4960 -0.2043 -0.2512 3683TIP3 H167623 4.737 8.065 9.062 1.6056 -1.8507 -2.2989 3683TIP3 H267624 4.627 7.985 9.128 1.8998 0.3115 1.0324 3684TIP3 OH267625 9.499 8.430 10.662 0.0377 -0.3523 0.2939 3684TIP3 H167626 9.560 8.356 10.667 0.7858 0.3202 1.5775 3684TIP3 H267627 9.426 8.403 10.717 -0.0640 -0.4635 0.1060 3685TIP3 OH267628 5.122 0.287 10.238 -0.2505 0.0639 -0.2595 3685TIP3 H167629 5.103 0.361 10.180 -1.2126 -1.0272 -1.4127 3685TIP3 H267630 5.048 0.228 10.224 1.2690 -1.8456 -0.6021 3686TIP3 OH267631 6.105 3.470 10.043 0.0710 0.6495 0.1513 3686TIP3 H167632 6.095 3.531 10.116 -2.6249 0.0141 0.4068 3686TIP3 H267633 6.127 3.387 10.083 1.3770 0.9003 -0.0135 3687TIP3 OH267634 4.450 6.022 2.396 0.7612 -0.2533 0.0886 3687TIP3 H167635 4.434 5.983 2.481 0.9328 0.3559 0.4061 3687TIP3 H267636 4.368 6.011 2.348 0.2184 0.5961 0.8078 3688TIP3 OH267637 10.302 10.708 10.020 0.3916 -0.3070 0.2413 3688TIP3 H167638 10.323 10.734 9.930 -1.1732 -1.3958 -0.4669 3688TIP3 H267639 10.249 10.780 10.054 -1.6012 -1.2066 -0.7872 3689TIP3 OH267640 8.681 8.740 11.118 -0.1372 -0.0665 -0.4627 3689TIP3 H167641 8.647 8.827 11.099 0.0176 -0.2969 -1.9307 3689TIP3 H267642 8.725 8.713 11.037 0.2864 -1.2898 0.1451 3690TIP3 OH267643 9.271 5.202 7.806 0.5818 -0.1496 0.7340 3690TIP3 H167644 9.347 5.154 7.772 0.8950 0.6919 0.2328 3690TIP3 H267645 9.298 5.294 7.805 -0.7683 0.2680 -0.3561 3691TIP3 OH267646 10.265 11.369 11.929 0.4401 0.1332 0.4459 3691TIP3 H167647 10.316 11.379 12.009 -0.1003 -0.8073 0.9165 3691TIP3 H267648 10.179 11.339 11.958 0.0769 0.2627 -0.4511 3692TIP3 OH267649 6.155 3.761 11.731 -0.1821 0.1537 0.4112 3692TIP3 H167650 6.080 3.758 11.789 0.1969 -0.3546 0.8836 3692TIP3 H267651 6.118 3.783 11.645 -0.6084 2.2101 1.0591 3693TIP3 OH267652 8.483 4.934 11.655 -0.2374 -0.1549 0.5692 3693TIP3 H167653 8.496 5.027 11.636 1.3924 -0.4327 0.2175 3693TIP3 H267654 8.526 4.888 11.583 -3.3530 -1.2569 -0.8028 3694TIP3 OH267655 8.870 8.241 1.791 -0.1988 0.3579 -0.5114 3694TIP3 H167656 8.935 8.246 1.721 -1.6554 0.4857 -1.9310 3694TIP3 H267657 8.854 8.148 1.803 1.0624 0.2671 0.6804 3695TIP3 OH267658 4.932 3.685 2.012 -0.4676 0.2449 0.0206 3695TIP3 H167659 4.844 3.649 2.015 0.3104 -1.7973 -0.0523 3695TIP3 H267660 4.989 3.609 1.997 1.0586 1.8369 -3.4811 3696TIP3 OH267661 3.828 2.136 10.440 -0.1278 0.2700 0.2567 3696TIP3 H167662 3.818 2.163 10.349 1.3941 0.0237 -0.0183 3696TIP3 H267663 3.900 2.073 10.439 0.3357 0.7225 1.7064 3697TIP3 OH267664 11.073 1.548 12.881 -0.3228 0.0763 -0.0627 3697TIP3 H167665 11.036 1.605 12.813 0.2946 0.6340 0.0525 3697TIP3 H267666 11.029 1.575 12.961 -1.5619 -1.0537 -0.3230 3698TIP3 OH267667 5.943 2.321 11.292 0.7103 -0.1624 -0.4182 3698TIP3 H167668 5.851 2.302 11.308 0.3964 1.3851 -0.2202 3698TIP3 H267669 5.981 2.237 11.267 -1.1491 -0.5390 -2.3180 3699TIP3 OH267670 4.135 5.148 8.826 0.2494 -0.0757 -0.6198 3699TIP3 H167671 4.082 5.106 8.759 1.3104 -0.1753 -1.4258 3699TIP3 H267672 4.152 5.079 8.890 -1.0257 0.0992 -0.0596 3700TIP3 OH267673 7.276 0.508 9.421 -0.3265 -0.1702 0.4148 3700TIP3 H167674 7.287 0.600 9.399 -0.3684 -0.4488 -0.8036 3700TIP3 H267675 7.182 0.498 9.436 -0.7472 -0.5767 -2.1813 3701TIP3 OH267676 7.642 9.324 9.694 -0.1907 0.5777 0.1240 3701TIP3 H167677 7.701 9.255 9.726 -0.4962 0.6115 0.7789 3701TIP3 H267678 7.658 9.327 9.600 2.4025 2.0081 0.5151 3702TIP3 OH267679 6.585 4.733 11.332 0.1118 -0.0612 -0.1795 3702TIP3 H167680 6.500 4.728 11.288 1.0606 1.5607 -2.4120 3702TIP3 H267681 6.611 4.825 11.321 1.3277 -0.0676 2.1430 3703TIP3 OH267682 3.732 2.229 9.597 -0.2352 -0.1010 -0.2659 3703TIP3 H167683 3.750 2.197 9.686 -1.8081 -1.9421 -0.5407 3703TIP3 H267684 3.752 2.323 9.601 0.5757 -0.2992 1.7755 3704TIP3 OH267685 2.410 10.291 9.614 0.1489 0.5708 -0.2968 3704TIP3 H167686 2.477 10.303 9.547 -1.4595 0.4284 -2.0232 3704TIP3 H267687 2.332 10.332 9.577 -1.1733 -0.7761 0.8845 3705TIP3 OH267688 0.629 8.635 9.035 0.0790 -0.5289 -0.0202 3705TIP3 H167689 0.678 8.553 9.033 -0.2862 -0.7376 -0.3451 3705TIP3 H267690 0.681 8.692 9.091 -0.1613 -1.3068 1.0410 3706TIP3 OH267691 7.730 8.049 8.952 -0.1459 0.5415 0.1153 3706TIP3 H167692 7.811 8.016 8.913 -0.9364 -0.8759 -0.4074 3706TIP3 H267693 7.717 8.135 8.911 0.2497 0.0742 -1.0426 3707TIP3 OH267694 5.888 6.276 13.343 -0.3534 0.2048 0.0053 3707TIP3 H167695 5.936 6.305 13.266 -0.6425 -0.3615 -0.3911 3707TIP3 H267696 5.836 6.352 13.369 -0.4861 0.3024 -0.5411 3708TIP3 OH267697 9.687 4.890 10.338 0.0418 -0.1594 -0.3894 3708TIP3 H167698 9.663 4.982 10.351 -0.8202 -0.3869 -0.3172 3708TIP3 H267699 9.620 4.841 10.385 -0.4938 -0.8730 -1.8386 3709TIP3 OH267700 9.155 4.587 12.713 -0.5630 -0.2322 -0.4667 3709TIP3 H167701 9.068 4.554 12.688 -0.8828 0.2045 0.0314 3709TIP3 H267702 9.213 4.512 12.700 -0.9271 -0.3876 -1.2726 3710TIP3 OH267703 2.771 5.189 10.068 0.8880 0.5007 -0.7919 3710TIP3 H167704 2.848 5.227 10.109 1.4604 -1.3361 -0.0880 3710TIP3 H267705 2.704 5.189 10.137 0.9531 0.0642 -0.7267 3711TIP3 OH267706 2.800 2.993 12.570 0.1554 0.0931 -0.1851 3711TIP3 H167707 2.727 3.047 12.538 -0.0276 -0.8968 -1.5164 3711TIP3 H267708 2.828 3.037 12.650 -2.3308 0.1566 0.7349 3712TIP3 OH267709 8.786 4.934 10.545 0.7467 0.3794 -0.3062 3712TIP3 H167710 8.713 4.954 10.603 0.5701 0.0100 -0.3955 3712TIP3 H267711 8.864 4.939 10.602 0.3561 -2.9950 0.8121 3713TIP3 OH267712 0.610 2.594 11.545 -0.0697 -0.1425 0.2206 3713TIP3 H167713 0.662 2.609 11.624 -0.3221 -0.0490 0.3686 3713TIP3 H267714 0.623 2.673 11.493 -0.9253 0.3498 0.7379 3714TIP3 OH267715 4.669 5.223 11.154 0.2367 0.1749 -0.2211 3714TIP3 H167716 4.764 5.231 11.161 0.2763 -0.7398 0.5518 3714TIP3 H267717 4.646 5.276 11.078 1.1917 1.6043 0.4262 3715TIP3 OH267718 0.053 4.769 0.286 -0.1501 0.1790 0.0678 3715TIP3 H167719 0.091 4.769 0.198 0.3775 1.7170 0.2585 3715TIP3 H267720 0.088 4.848 0.327 1.5760 -1.7381 2.5542 3716TIP3 OH267721 8.662 11.602 0.927 0.0261 -0.0408 0.2645 3716TIP3 H167722 8.590 11.665 0.931 -1.4585 -1.5423 -1.2067 3716TIP3 H267723 8.634 11.529 0.982 1.6109 0.3859 1.7328 3717TIP3 OH267724 5.474 7.833 10.173 -0.5792 0.2393 -0.2779 3717TIP3 H167725 5.380 7.835 10.154 -0.9902 1.7342 1.5680 3717TIP3 H267726 5.480 7.786 10.256 0.3759 -0.1967 -0.5774 3718TIP3 OH267727 10.341 3.694 9.459 0.7412 0.0096 0.4962 3718TIP3 H167728 10.354 3.650 9.543 2.3071 -0.7398 -0.1027 3718TIP3 H267729 10.312 3.625 9.400 1.6138 0.1074 -0.0581 3719TIP3 OH267730 8.990 9.114 11.028 -0.0382 -0.7051 -0.9726 3719TIP3 H167731 9.031 9.037 11.068 -0.2020 0.1855 1.0359 3719TIP3 H267732 8.914 9.132 11.084 0.1079 1.0224 -1.2836 3720TIP3 OH267733 2.894 4.715 9.370 -0.4625 0.0153 -0.0752 3720TIP3 H167734 2.877 4.799 9.327 -1.1559 -0.2815 -0.3992 3720TIP3 H267735 2.895 4.651 9.299 2.5489 0.0294 -0.1721 3721TIP3 OH267736 8.287 10.493 8.701 0.5974 -0.3094 0.4668 3721TIP3 H167737 8.245 10.578 8.711 1.6713 0.3996 -0.7394 3721TIP3 H267738 8.272 10.468 8.610 0.4583 -1.3193 0.7582 3722TIP3 OH267739 7.514 10.849 11.944 0.2857 -0.6110 0.3042 3722TIP3 H167740 7.559 10.792 12.007 1.2051 -0.4291 -0.1723 3722TIP3 H267741 7.567 10.928 11.941 -0.9045 0.2397 0.8567 3723TIP3 OH267742 8.187 7.390 10.682 -0.2741 0.4405 -0.8667 3723TIP3 H167743 8.165 7.381 10.590 0.9822 -1.5097 -1.0337 3723TIP3 H267744 8.248 7.464 10.686 0.3308 -0.0058 -1.7245 3724TIP3 OH267745 1.489 10.315 1.549 0.6448 -0.3770 0.3530 3724TIP3 H167746 1.510 10.246 1.612 0.3581 -3.2158 -2.4034 3724TIP3 H267747 1.574 10.337 1.509 0.3404 -1.8102 -1.2060 3725TIP3 OH267748 11.398 9.039 1.669 0.3036 -0.5748 0.0540 3725TIP3 H167749 11.457 9.103 1.630 1.3338 -1.3092 0.3225 3725TIP3 H267750 11.338 9.090 1.723 1.3864 0.1373 0.6194 3726TIP3 OH267751 0.747 2.118 0.245 0.0605 0.8057 -0.4744 3726TIP3 H167752 0.747 2.027 0.213 2.8886 0.4927 0.1677 3726TIP3 H267753 0.831 2.128 0.288 -0.2126 3.7600 -0.4500 3727TIP3 OH267754 9.164 8.602 12.408 0.3455 1.1165 0.0391 3727TIP3 H167755 9.128 8.582 12.322 1.0912 0.0426 -0.0455 3727TIP3 H267756 9.147 8.524 12.460 2.4882 0.5483 -0.0032 3728TIP3 OH267757 2.933 5.212 12.956 0.3541 -0.0222 0.3609 3728TIP3 H167758 2.965 5.127 12.926 1.0980 0.2442 0.3956 3728TIP3 H267759 2.889 5.250 12.879 -0.1841 -0.5282 0.4099 3729TIP3 OH267760 2.578 0.379 10.842 -0.2022 1.1050 -0.2831 3729TIP3 H167761 2.580 0.327 10.922 0.1923 1.0277 -0.3410 3729TIP3 H267762 2.621 0.461 10.866 2.0013 0.2427 -0.9907 3730TIP3 OH267763 0.896 5.440 9.998 -0.3120 -0.1786 0.1718 3730TIP3 H167764 0.871 5.365 9.943 2.2969 -0.0433 -1.3481 3730TIP3 H267765 0.819 5.456 10.053 -2.2009 -1.7991 -1.8252 3731TIP3 OH267766 3.480 5.714 11.772 -0.1607 0.3635 -0.7101 3731TIP3 H167767 3.538 5.785 11.745 -0.1556 0.7317 0.2220 3731TIP3 H267768 3.461 5.666 11.691 -0.8958 1.9464 -1.5086 3732TIP3 OH267769 7.954 4.812 9.717 0.2280 0.1652 -0.1836 3732TIP3 H167770 8.040 4.771 9.729 -0.5430 -1.1624 1.1753 3732TIP3 H267771 7.973 4.897 9.678 2.1200 -0.3019 -0.3763 3733TIP3 OH267772 8.089 0.318 11.012 0.0002 0.1655 0.3644 3733TIP3 H167773 8.183 0.328 11.024 0.8136 -1.9728 -2.9682 3733TIP3 H267774 8.067 0.238 11.060 -0.0024 0.2448 0.4981 3734TIP3 OH267775 6.356 0.333 12.911 0.4731 0.2440 -0.0222 3734TIP3 H167776 6.354 0.261 12.849 1.0495 1.5676 -1.6546 3734TIP3 H267777 6.369 0.292 12.996 -0.5661 -1.6454 -0.7267 3735TIP3 OH267778 7.957 5.907 9.143 0.2776 -0.2304 0.3692 3735TIP3 H167779 7.934 5.959 9.066 -0.0573 -1.0413 -0.0966 3735TIP3 H267780 8.001 5.830 9.108 -0.1595 -0.7672 0.9539 3736TIP3 OH267781 2.960 0.796 0.005 0.0191 0.6891 0.1114 3736TIP3 H167782 3.004 0.727 0.055 0.6927 0.7407 -0.3989 3736TIP3 H267783 2.872 0.799 0.042 -0.4623 -1.3691 -0.7256 3737TIP3 OH267784 4.015 6.728 12.286 0.4063 0.0626 -0.3631 3737TIP3 H167785 4.063 6.808 12.266 0.6846 0.1058 0.4334 3737TIP3 H267786 3.995 6.734 12.379 -0.2162 -0.4542 -0.4497 3738TIP3 OH267787 3.080 0.360 1.291 0.1660 -0.0755 0.2836 3738TIP3 H167788 2.986 0.381 1.295 -0.0987 -0.8094 -1.2529 3738TIP3 H267789 3.100 0.324 1.377 -1.5824 -2.2236 -0.1320 3739TIP3 OH267790 4.059 6.994 13.215 -0.0787 -0.3148 -0.0448 3739TIP3 H167791 4.070 7.006 13.310 -0.0949 0.1976 -0.1039 3739TIP3 H267792 3.998 7.064 13.190 0.1892 -0.2447 -0.4915 3740TIP3 OH267793 2.585 0.999 11.998 -0.2298 -0.0499 0.3118 3740TIP3 H167794 2.637 1.010 12.078 -0.1147 -1.7161 0.5046 3740TIP3 H267795 2.495 1.010 12.027 -0.2525 -1.5202 0.8859 3741TIP3 OH267796 8.811 11.439 13.252 -0.1259 0.7823 -0.1756 3741TIP3 H167797 8.870 11.381 13.299 -0.3166 1.1768 0.5667 3741TIP3 H267798 8.778 11.386 13.179 0.1182 0.1348 0.1777 3742TIP3 OH267799 7.961 5.865 2.183 -0.5879 -0.3805 -0.4700 3742TIP3 H167800 7.868 5.857 2.203 -0.4408 1.3563 1.2577 3742TIP3 H267801 8.002 5.792 2.230 -1.0831 -1.3591 -1.5233 3743TIP3 OH267802 3.094 0.008 12.690 0.0244 0.3917 -0.5310 3743TIP3 H167803 3.180 0.049 12.677 -0.2028 0.3824 -2.5053 3743TIP3 H267804 3.031 0.079 12.673 -0.3895 0.5521 1.4911 3744TIP3 OH267805 2.324 6.849 12.916 0.1029 0.6242 -0.0102 3744TIP3 H167806 2.300 6.890 12.834 -0.7040 -2.4175 -1.4599 3744TIP3 H267807 2.246 6.800 12.942 1.6595 -1.9705 0.1513 3745TIP3 OH267808 5.344 6.744 9.338 -0.0844 -0.2702 -0.1839 3745TIP3 H167809 5.416 6.752 9.400 0.1536 1.2698 -0.6282 3745TIP3 H267810 5.310 6.833 9.328 -0.3593 -0.5271 -1.9637 3746TIP3 OH267811 3.289 6.654 11.605 0.1914 0.1115 0.3874 3746TIP3 H167812 3.299 6.674 11.512 0.4035 0.3791 0.4656 3746TIP3 H267813 3.325 6.566 11.615 -0.8478 -0.3723 0.0190 3747TIP3 OH267814 7.448 1.943 9.498 -0.3848 0.0516 0.2018 3747TIP3 H167815 7.406 1.857 9.504 1.1691 -0.6179 3.2160 3747TIP3 H267816 7.541 1.926 9.511 0.4048 1.9358 -2.2384 3748TIP3 OH267817 7.929 4.501 9.066 0.0326 -0.9506 0.5700 3748TIP3 H167818 7.945 4.579 9.014 1.3819 -0.5265 1.5610 3748TIP3 H267819 7.899 4.534 9.151 -0.9660 -1.5845 0.4832 3749TIP3 OH267820 9.363 2.413 10.381 -0.2173 -0.1459 -0.0301 3749TIP3 H167821 9.364 2.505 10.353 -0.8152 0.0768 0.6422 3749TIP3 H267822 9.362 2.417 10.476 -1.6325 -0.8197 0.0174 3750TIP3 OH267823 4.742 10.776 9.738 -0.2382 0.6445 -0.3115 3750TIP3 H167824 4.730 10.802 9.829 0.8719 0.7152 -0.1784 3750TIP3 H267825 4.701 10.846 9.688 0.5782 1.4343 0.1006 3751TIP3 OH267826 3.047 9.389 13.360 -0.5122 -0.9976 -0.6464 3751TIP3 H167827 3.040 9.484 13.353 -1.9830 -1.0732 -0.4931 3751TIP3 H267828 3.075 9.374 13.451 2.2249 -0.6589 -1.3488 3752TIP3 OH267829 7.756 2.926 12.791 0.1639 0.3819 -0.5615 3752TIP3 H167830 7.768 2.835 12.819 0.3529 0.9810 1.4363 3752TIP3 H267831 7.787 2.978 12.865 1.3777 2.1181 -2.2033 3753TIP3 OH267832 6.117 8.362 3.051 0.5974 -0.5784 0.3727 3753TIP3 H167833 6.184 8.328 3.110 0.9993 0.3031 0.4294 3753TIP3 H267834 6.134 8.318 2.968 0.2991 -1.4937 0.7730 3754TIP3 OH267835 9.243 1.882 10.594 0.4764 -0.6084 -0.1505 3754TIP3 H167836 9.315 1.938 10.566 -0.6708 0.8964 -0.2110 3754TIP3 H267837 9.260 1.865 10.686 1.0347 -0.4874 -0.2291 3755TIP3 OH267838 3.948 4.403 11.096 0.1308 -0.1662 0.4529 3755TIP3 H167839 4.016 4.341 11.123 0.6560 0.6303 0.9937 3755TIP3 H267840 3.965 4.418 11.003 1.3776 0.8224 0.8044 3756TIP3 OH267841 4.344 5.073 11.637 -0.0464 -0.5932 0.0335 3756TIP3 H167842 4.313 5.149 11.686 -0.5184 0.0830 -1.2796 3756TIP3 H267843 4.278 5.060 11.569 1.3991 -0.5095 -1.4332 3757TIP3 OH267844 3.236 3.434 8.724 0.4280 0.3072 0.0024 3757TIP3 H167845 3.190 3.511 8.690 0.3371 -0.1004 -0.8125 3757TIP3 H267846 3.230 3.369 8.654 -1.2067 -1.1671 1.4286 3758TIP3 OH267847 9.054 4.970 9.328 0.4426 0.0118 0.1226 3758TIP3 H167848 9.014 5.051 9.297 -0.8191 -0.2398 0.9883 3758TIP3 H267849 9.108 4.997 9.402 1.0819 0.2268 -0.4214 3759TIP3 OH267850 7.184 8.234 11.706 0.1911 0.4784 0.5556 3759TIP3 H167851 7.199 8.230 11.611 -0.7244 0.8813 0.3765 3759TIP3 H267852 7.242 8.304 11.736 -0.4832 1.2893 0.0539 3760TIP3 OH267853 8.771 1.999 11.185 -0.0005 -0.1501 0.0329 3760TIP3 H167854 8.840 1.977 11.249 -0.3555 0.8854 0.7998 3760TIP3 H267855 8.769 1.924 11.126 1.1003 -0.6503 0.5895 3761TIP3 OH267856 5.355 8.431 8.624 -0.7684 -0.1380 -0.3040 3761TIP3 H167857 5.335 8.510 8.673 1.6607 0.6601 -0.4611 3761TIP3 H267858 5.273 8.409 8.580 -1.7786 1.7056 0.5289 3762TIP3 OH267859 0.275 1.025 0.412 -0.0570 0.5010 0.1925 3762TIP3 H167860 0.288 1.070 0.328 0.5133 0.7000 0.3870 3762TIP3 H267861 0.189 0.984 0.403 -0.0731 0.6541 -0.4313 3763TIP3 OH267862 1.849 9.233 9.251 0.1662 0.6639 0.1324 3763TIP3 H167863 1.754 9.220 9.248 0.3131 -0.3733 -0.3270 3763TIP3 H267864 1.886 9.145 9.248 1.2105 1.0976 -2.2060 3764TIP3 OH267865 4.516 5.664 9.630 -0.4049 -0.2059 -0.6311 3764TIP3 H167866 4.461 5.640 9.705 -1.3126 0.3842 -1.0871 3764TIP3 H267867 4.524 5.759 9.635 1.6992 -0.3944 0.1684 3765TIP3 OH267868 7.937 5.142 9.040 0.4734 -0.1858 0.4093 3765TIP3 H167869 7.936 5.235 9.015 1.1943 0.1606 1.5443 3765TIP3 H267870 7.847 5.124 9.069 -0.4174 -0.6466 -2.3978 3766TIP3 OH267871 5.707 4.240 9.843 0.3143 -0.6186 0.4954 3766TIP3 H167872 5.711 4.257 9.749 -0.0599 0.5351 0.6608 3766TIP3 H267873 5.615 4.254 9.865 0.3354 -1.2254 0.9799 3767TIP3 OH267874 8.095 0.167 1.366 -0.0703 0.4147 -0.0238 3767TIP3 H167875 8.044 0.100 1.411 -1.8726 2.8496 1.8185 3767TIP3 H267876 8.173 0.121 1.336 -1.8806 -2.8192 -0.2541 3768TIP3 OH267877 6.958 8.232 4.348 0.5433 0.1348 -0.1202 3768TIP3 H167878 6.963 8.260 4.256 -0.5038 0.9039 0.0353 3768TIP3 H267879 6.864 8.230 4.367 0.7635 0.4799 1.0767 3769TIP3 OH267880 9.103 0.296 13.584 0.5421 -0.2594 0.0874 3769TIP3 H167881 9.133 0.233 13.649 1.3279 -0.6648 -0.6577 3769TIP3 H267882 9.176 0.306 13.524 -0.2691 -0.0936 -0.8976 3770TIP3 OH267883 5.319 8.579 11.186 -0.3426 -0.0684 0.1054 3770TIP3 H167884 5.390 8.611 11.241 0.4989 0.7359 -1.3733 3770TIP3 H267885 5.328 8.483 11.188 1.1779 0.0307 -0.4928 3771TIP3 OH267886 8.726 11.174 0.045 0.1965 -0.7059 0.0686 3771TIP3 H167887 8.715 11.258 0.089 -1.8443 1.4903 -4.0490 3771TIP3 H267888 8.820 11.168 0.026 0.3657 0.7153 0.3811 3772TIP3 OH267889 9.289 2.554 8.554 0.0694 0.5849 0.4770 3772TIP3 H167890 9.260 2.615 8.486 1.7891 0.8214 -0.0924 3772TIP3 H267891 9.266 2.467 8.520 -2.6340 0.8498 1.4121 3773TIP3 OH267892 0.939 2.985 1.122 -0.2631 -0.3910 0.0293 3773TIP3 H167893 0.942 3.059 1.182 2.6588 0.7993 -1.3926 3773TIP3 H267894 0.949 3.024 1.035 -1.4749 -2.2759 -1.0243 3774TIP3 OH267895 11.256 10.995 10.768 0.0090 -0.1870 -0.2006 3774TIP3 H167896 11.321 11.038 10.824 -1.9993 0.8146 1.4843 3774TIP3 H267897 11.254 10.904 10.798 0.7754 -0.2859 -0.4292 3775TIP3 OH267898 3.979 1.367 2.333 -0.4862 0.1399 -0.2813 3775TIP3 H167899 3.893 1.324 2.340 -0.6197 -0.1254 -2.7164 3775TIP3 H267900 3.959 1.456 2.305 -0.0442 1.0047 1.9266 3776TIP3 OH267901 3.437 2.733 9.351 -0.3319 -0.7568 0.0230 3776TIP3 H167902 3.481 2.745 9.267 -0.9794 -3.7837 -0.8948 3776TIP3 H267903 3.359 2.788 9.345 -0.3471 -0.8838 -1.3585 3777TIP3 OH267904 0.671 2.507 8.505 0.4485 -0.2430 0.7098 3777TIP3 H167905 0.737 2.549 8.449 0.0790 1.2666 1.3644 3777TIP3 H267906 0.723 2.452 8.565 0.8468 -1.8580 -1.0362 3778TIP3 OH267907 8.600 2.637 8.838 0.0632 0.3371 -0.3250 3778TIP3 H167908 8.673 2.582 8.810 -0.8685 -2.0561 1.5207 3778TIP3 H267909 8.523 2.581 8.825 -0.8441 0.7536 2.5349 3779TIP3 OH267910 4.106 2.684 1.922 0.1883 0.4305 0.0258 3779TIP3 H167911 4.179 2.704 1.864 1.2549 0.6033 1.3860 3779TIP3 H267912 4.143 2.686 2.010 -1.0073 -1.5143 0.6407 3780TIP3 OH267913 3.775 7.931 8.072 0.7720 0.4753 -0.0822 3780TIP3 H167914 3.855 7.889 8.040 1.0037 0.6259 0.2915 3780TIP3 H267915 3.785 7.930 8.168 -0.3459 -0.8396 0.0449 3781TIP3 OH267916 7.860 7.308 1.030 0.4355 -0.6948 0.6678 3781TIP3 H167917 7.817 7.223 1.038 0.5902 -0.8643 -0.1948 3781TIP3 H267918 7.801 7.360 0.976 1.3027 -0.9501 -0.5794 3782TIP3 OH267919 0.200 2.907 8.837 0.3949 0.3448 -0.0152 3782TIP3 H167920 0.136 2.916 8.908 -0.8921 -1.4659 -0.8618 3782TIP3 H267921 0.167 2.962 8.767 -1.4306 -2.0610 -1.1769 3783TIP3 OH267922 8.669 9.194 2.048 0.0915 -0.3344 -0.3164 3783TIP3 H167923 8.758 9.212 2.078 0.0492 1.1529 -0.9892 3783TIP3 H267924 8.679 9.128 1.979 0.5604 -0.8620 0.2463 3784TIP3 OH267925 1.147 3.698 9.490 -0.3900 -0.0108 0.2201 3784TIP3 H167926 1.225 3.727 9.443 -1.5086 2.0281 -0.5148 3784TIP3 H267927 1.078 3.696 9.423 -0.6880 -3.5876 0.4240 3785TIP3 OH267928 0.133 0.137 9.243 -0.1017 -0.0511 -0.4760 3785TIP3 H167929 0.149 0.169 9.155 2.1842 2.8979 0.8654 3785TIP3 H267930 0.152 0.043 9.238 4.1316 0.6841 -2.3478 3786TIP3 OH267931 3.716 3.859 10.642 0.0540 0.3382 -0.6933 3786TIP3 H167932 3.798 3.854 10.593 -0.2282 -0.2825 -1.1186 3786TIP3 H267933 3.649 3.835 10.578 -0.2332 -1.3645 0.1980 3787TIP3 OH267934 4.273 3.179 11.495 0.8977 0.2209 0.1281 3787TIP3 H167935 4.255 3.226 11.414 1.2443 0.2270 0.0565 3787TIP3 H267936 4.320 3.100 11.469 1.1826 0.3179 0.3375 3788TIP3 OH267937 11.309 7.176 9.126 0.1302 0.2120 0.0519 3788TIP3 H167938 11.310 7.263 9.164 0.8839 0.9984 -1.6544 3788TIP3 H267939 11.253 7.184 9.049 0.0949 -0.8584 -0.0494 3789TIP3 OH267940 11.230 2.682 11.870 0.1753 0.0249 -0.0511 3789TIP3 H167941 11.295 2.691 11.939 0.4125 -1.8813 0.0073 3789TIP3 H267942 11.147 2.705 11.913 0.6446 1.5772 0.0993 3790TIP3 OH267943 6.167 10.303 13.281 0.3147 -0.0037 0.2027 3790TIP3 H167944 6.238 10.260 13.327 -0.4291 0.9628 2.3993 3790TIP3 H267945 6.204 10.386 13.252 0.1532 0.4453 1.2362 3791TIP3 OH267946 6.795 0.301 11.634 -0.5207 -0.2875 0.1370 3791TIP3 H167947 6.855 0.252 11.578 -1.1331 0.3096 -1.0822 3791TIP3 H267948 6.847 0.373 11.669 0.2557 -1.4853 1.5518 3792TIP3 OH267949 8.386 1.328 0.225 0.2489 -0.0675 0.2109 3792TIP3 H167950 8.467 1.351 0.180 0.9603 0.1306 1.5234 3792TIP3 H267951 8.316 1.361 0.169 1.0870 0.0140 -0.8055 3793TIP3 OH267952 4.435 5.392 10.856 -0.1053 0.2011 0.2471 3793TIP3 H167953 4.474 5.459 10.799 0.3360 1.5101 2.0090 3793TIP3 H267954 4.405 5.440 10.933 1.9501 -1.8178 2.4862 3794TIP3 OH267955 5.398 2.659 8.955 0.2040 -0.0477 0.3811 3794TIP3 H167956 5.403 2.744 8.911 -0.5556 -0.9006 -1.4323 3794TIP3 H267957 5.312 2.658 8.997 0.2084 0.0711 0.3926 3795TIP3 OH267958 9.982 5.098 10.977 0.1702 -0.1714 -0.1171 3795TIP3 H167959 10.042 5.154 11.026 -0.1627 1.6698 -1.6933 3795TIP3 H267960 9.984 5.014 11.023 0.5750 1.1589 2.4499 3796TIP3 OH267961 8.020 3.082 9.457 0.5670 -0.8446 0.0092 3796TIP3 H167962 7.937 3.116 9.423 0.7095 0.3532 0.7905 3796TIP3 H267963 8.054 3.026 9.387 0.0715 0.2391 -1.1350 3797TIP3 OH267964 4.890 3.411 9.740 0.1866 -0.0788 0.0490 3797TIP3 H167965 4.821 3.392 9.676 -1.4559 1.2287 1.3267 3797TIP3 H267966 4.858 3.372 9.821 0.6154 1.1311 0.8261 3798TIP3 OH267967 1.389 2.635 13.006 -0.7120 -0.0526 -0.4596 3798TIP3 H167968 1.398 2.576 13.081 -1.7821 -0.2687 -0.4944 3798TIP3 H267969 1.361 2.719 13.044 0.8032 0.4659 -0.4111 3799TIP3 OH267970 4.218 1.861 10.054 0.9837 0.1060 -0.0631 3799TIP3 H167971 4.259 1.908 9.981 3.2805 -0.6204 0.6928 3799TIP3 H267972 4.148 1.810 10.013 2.5040 -0.6293 -1.8748 3800TIP3 OH267973 9.330 3.296 10.250 -0.1506 -0.0837 0.0315 3800TIP3 H167974 9.291 3.209 10.258 -1.4347 0.3943 -0.8287 3800TIP3 H267975 9.399 3.297 10.317 -0.0437 -1.7861 -0.0069 3801TIP3 OH267976 6.976 9.861 0.527 -0.3817 -0.0069 -0.4031 3801TIP3 H167977 7.017 9.780 0.498 0.4029 -0.5301 1.9018 3801TIP3 H267978 7.049 9.917 0.555 -0.9804 1.0383 -0.8733 3802TIP3 OH267979 6.835 6.402 9.687 0.2240 0.5450 0.3010 3802TIP3 H167980 6.825 6.341 9.613 -0.3793 2.2277 -1.0588 3802TIP3 H267981 6.906 6.460 9.660 1.6334 -0.2387 2.1158 3803TIP3 OH267982 3.177 6.993 9.928 0.3928 -0.1537 -0.0889 3803TIP3 H167983 3.116 6.926 9.961 2.9292 -2.3425 0.5692 3803TIP3 H267984 3.124 7.047 9.870 -2.2185 -1.7042 0.6627 3804TIP3 OH267985 4.361 5.955 13.179 -0.8814 -0.0543 -0.1539 3804TIP3 H167986 4.400 5.936 13.094 0.7485 0.2854 0.4901 3804TIP3 H267987 4.292 6.019 13.160 0.9835 1.8226 -0.9811 3805TIP3 OH267988 1.815 1.260 11.346 -0.7680 0.3881 -0.0255 3805TIP3 H167989 1.826 1.270 11.440 -0.3291 1.3845 -0.1738 3805TIP3 H267990 1.723 1.281 11.331 -0.9488 -0.1885 0.2180 3806TIP3 OH267991 6.813 2.168 3.500 0.1807 0.5625 -0.5557 3806TIP3 H167992 6.810 2.211 3.415 0.5916 0.2217 -0.7463 3806TIP3 H267993 6.746 2.100 3.496 1.5692 -0.8183 -1.3715 3807TIP3 OH267994 6.534 3.709 9.839 -0.8994 0.1704 0.4232 3807TIP3 H167995 6.463 3.666 9.888 -3.4201 1.9065 -1.4405 3807TIP3 H267996 6.547 3.792 9.885 0.2692 -0.2934 0.9753 3808TIP3 OH267997 7.239 6.256 11.437 -0.3377 0.5157 0.3263 3808TIP3 H167998 7.300 6.214 11.498 -1.3812 -0.1139 0.9740 3808TIP3 H267999 7.265 6.348 11.435 2.3574 -0.1522 -1.5229 3809TIP3 OH268000 1.043 9.904 12.361 0.2647 0.4433 -0.2623 3809TIP3 H168001 0.975 9.970 12.351 -0.1651 0.1255 0.4712 3809TIP3 H268002 1.028 9.843 12.288 -2.0275 -1.1479 1.3654 3810TIP3 OH268003 9.344 9.508 11.771 -0.6564 0.3121 -0.3076 3810TIP3 H168004 9.248 9.509 11.775 -0.7296 -2.2475 0.9561 3810TIP3 H268005 9.363 9.487 11.680 -1.3926 -0.3829 -0.3254 3811TIP3 OH268006 11.173 5.600 10.122 0.0051 -0.3871 0.5100 3811TIP3 H168007 11.207 5.673 10.173 -3.0069 -0.1110 2.3368 3811TIP3 H268008 11.153 5.532 10.186 -1.0644 -1.2341 -0.6587 3812TIP3 OH268009 5.793 4.545 4.101 -0.1896 -0.2869 -0.1081 3812TIP3 H168010 5.753 4.517 4.184 1.5060 -1.1786 0.4518 3812TIP3 H268011 5.875 4.496 4.096 1.4050 2.2464 -0.6592 3813TIP3 OH268012 9.980 4.394 1.628 -0.1815 -0.2929 0.6313 3813TIP3 H168013 10.055 4.418 1.573 -0.2306 -2.4712 -0.5045 3813TIP3 H268014 10.016 4.386 1.716 0.3602 1.1157 0.5686 3814TIP3 OH268015 7.300 2.592 10.003 -0.4208 -0.8939 -0.1686 3814TIP3 H168016 7.369 2.609 9.938 -0.4876 -0.5540 -0.1545 3814TIP3 H268017 7.229 2.554 9.953 -0.8856 0.3510 -0.4947 3815TIP3 OH268018 5.335 6.585 10.815 0.4733 -0.8128 0.0144 3815TIP3 H168019 5.369 6.545 10.895 2.1817 -1.2227 -0.8546 3815TIP3 H268020 5.395 6.554 10.747 -0.4797 0.1529 -1.2895 3816TIP3 OH268021 0.971 5.782 11.403 -0.5286 0.6141 0.5623 3816TIP3 H168022 0.932 5.857 11.358 1.1294 -0.7130 -3.5620 3816TIP3 H268023 1.063 5.807 11.416 0.2285 -0.8068 -1.5418 3817TIP3 OH268024 9.532 7.496 9.370 -0.2528 -0.1870 -0.4432 3817TIP3 H168025 9.532 7.541 9.455 1.5393 1.2960 -1.1672 3817TIP3 H268026 9.494 7.410 9.388 1.1795 -0.3697 2.1213 3818TIP3 OH268027 7.093 3.220 10.037 0.3052 0.4444 0.2934 3818TIP3 H168028 7.169 3.175 10.073 2.4223 2.8059 -0.8505 3818TIP3 H268029 7.127 3.305 10.007 -2.6178 1.2828 -1.1079 3819TIP3 OH268030 8.736 3.407 0.325 -0.3896 -0.4900 0.1002 3819TIP3 H168031 8.708 3.494 0.350 -1.0899 -0.9430 0.9457 3819TIP3 H268032 8.661 3.369 0.280 -0.7023 -1.2300 1.1999 3820TIP3 OH268033 1.741 4.825 11.658 0.3914 -0.2883 -0.0209 3820TIP3 H168034 1.797 4.839 11.734 0.5694 -0.3454 -0.1401 3820TIP3 H268035 1.697 4.742 11.675 -1.6473 0.9641 1.2920 3821TIP3 OH268036 8.744 5.298 8.126 0.0025 -0.6224 0.2477 3821TIP3 H168037 8.792 5.381 8.119 -1.9828 0.4623 -1.9542 3821TIP3 H268038 8.788 5.240 8.063 1.0205 -1.0952 1.3563 3822TIP3 OH268039 9.110 2.829 0.510 0.0439 -0.0945 0.7937 3822TIP3 H168040 9.052 2.898 0.478 -0.4696 -1.6824 -2.0522 3822TIP3 H268041 9.051 2.763 0.547 0.0528 -1.0104 -0.7080 3823TIP3 OH268042 6.616 9.089 9.911 0.2819 -0.2071 0.3841 3823TIP3 H168043 6.678 9.017 9.916 -0.7629 -1.0576 1.8424 3823TIP3 H268044 6.534 9.049 9.883 -0.4701 0.2529 1.7753 3824TIP3 OH268045 9.485 0.067 1.338 -0.1149 0.4181 0.2709 3824TIP3 H168046 9.513 0.121 1.412 0.8174 -1.6273 1.4941 3824TIP3 H268047 9.497 -0.023 1.368 -3.0517 -0.5578 -1.1290 3825TIP3 OH268048 4.413 6.734 9.037 0.4201 0.2291 -0.1033 3825TIP3 H168049 4.420 6.794 9.110 0.8819 0.1170 -0.0540 3825TIP3 H268050 4.385 6.788 8.963 -1.4399 0.1066 0.4715 3826TIP3 OH268051 3.935 1.758 11.195 -0.0011 -0.2999 -0.1579 3826TIP3 H168052 3.978 1.684 11.239 0.7974 -0.0756 -0.5376 3826TIP3 H268053 3.856 1.722 11.158 1.0703 -1.3113 -1.5539 3827TIP3 OH268054 3.574 1.269 11.380 0.2061 0.1520 -0.1240 3827TIP3 H168055 3.491 1.234 11.346 0.3905 0.0390 -0.4621 3827TIP3 H268056 3.588 1.222 11.462 0.6964 -0.9400 -0.8150 3828TIP3 OH268057 1.979 7.325 11.746 -0.2089 -0.0739 -0.2749 3828TIP3 H168058 1.943 7.379 11.675 1.2730 0.1629 -0.8872 3828TIP3 H268059 1.902 7.288 11.789 -1.2884 2.2731 -0.0231 3829TIP3 OH268060 5.599 10.813 13.237 0.1630 -0.1129 -0.1549 3829TIP3 H168061 5.537 10.741 13.234 -1.6270 1.1177 2.6864 3829TIP3 H268062 5.679 10.774 13.272 -0.3037 -1.0191 -0.0604 3830TIP3 OH268063 5.583 3.754 12.147 0.1640 0.0905 0.7547 3830TIP3 H168064 5.624 3.839 12.130 -0.4657 0.2941 0.1910 3830TIP3 H268065 5.490 3.770 12.131 0.3182 -1.4245 -2.4087 3831TIP3 OH268066 6.264 11.384 12.593 0.4187 0.2178 0.2307 3831TIP3 H168067 6.177 11.372 12.633 0.0561 1.5520 -0.1131 3831TIP3 H268068 6.325 11.370 12.664 -0.1058 0.0053 0.6490 3832TIP3 OH268069 5.351 0.540 9.789 -0.0076 0.0171 -0.3580 3832TIP3 H168070 5.306 0.613 9.831 -0.0004 1.2223 -2.3018 3832TIP3 H268071 5.297 0.463 9.808 -0.6644 0.7375 0.7385 3833TIP3 OH268072 3.193 7.047 0.725 0.2431 -0.5151 0.3288 3833TIP3 H168073 3.112 7.089 0.754 0.5012 -0.6416 1.2917 3833TIP3 H268074 3.262 7.102 0.763 0.6831 0.8958 -2.3240 3834TIP3 OH268075 6.955 4.149 0.361 -0.2363 0.1143 -0.1105 3834TIP3 H168076 6.905 4.190 0.431 0.1388 -1.5718 1.1814 3834TIP3 H268077 6.914 4.064 0.347 -1.1643 0.9111 -2.9361 3835TIP3 OH268078 8.166 11.562 8.856 -0.4464 -0.0669 0.2295 3835TIP3 H168079 8.127 11.625 8.795 -0.0982 -0.7770 -0.7341 3835TIP3 H268080 8.115 11.482 8.845 1.3584 -1.0901 -1.2130 3836TIP3 OH268081 1.949 7.139 11.474 0.1060 0.2629 -0.6949 3836TIP3 H168082 1.872 7.110 11.524 -0.2297 0.3494 -1.1573 3836TIP3 H268083 2.023 7.106 11.524 -0.2474 -0.5449 -0.6804 3837TIP3 OH268084 9.131 8.368 9.259 0.2024 -0.4621 0.4655 3837TIP3 H168085 9.172 8.283 9.274 -1.4412 -1.4494 -0.2813 3837TIP3 H268086 9.044 8.359 9.298 -1.0768 -0.2098 -2.0838 3838TIP3 OH268087 4.260 2.205 10.262 0.0373 0.2653 0.0721 3838TIP3 H168088 4.242 2.118 10.298 0.8452 -2.5572 -5.3517 3838TIP3 H268089 4.181 2.228 10.213 1.2345 0.6596 -1.7756 3839TIP3 OH268090 7.292 2.090 9.712 -0.4526 0.2157 -0.4113 3839TIP3 H168091 7.339 2.079 9.795 0.7970 1.6038 -0.8954 3839TIP3 H268092 7.352 2.056 9.646 -0.9903 0.1364 -0.8650 3840TIP3 OH268093 7.519 11.454 10.477 -0.7265 -0.6864 0.6901 3840TIP3 H168094 7.442 11.488 10.523 0.5144 0.4793 2.0224 3840TIP3 H268095 7.578 11.529 10.470 -0.0362 -1.3395 -1.0758 3841TIP3 OH268096 4.896 4.821 1.856 0.0289 0.1364 0.0693 3841TIP3 H168097 4.939 4.893 1.811 0.3385 -1.1188 -1.7337 3841TIP3 H268098 4.945 4.743 1.830 -0.9567 -0.8628 1.0903 3842TIP3 OH268099 5.795 1.209 10.860 -0.0661 0.3946 0.6842 3842TIP3 H168100 5.773 1.117 10.844 -0.5376 0.7587 -0.9079 3842TIP3 H268101 5.880 1.205 10.904 -0.4078 -0.8245 1.2725 3843TIP3 OH268102 4.074 9.127 8.802 0.0639 -0.2231 0.4828 3843TIP3 H168103 4.076 9.191 8.731 4.8754 -0.1755 0.3550 3843TIP3 H268104 4.093 9.043 8.759 -0.3596 -0.7860 1.3551 3844TIP3 OH268105 2.244 3.434 0.112 -0.1191 0.2707 -0.2558 3844TIP3 H168106 2.308 3.368 0.086 2.1877 1.4328 2.0814 3844TIP3 H268107 2.261 3.509 0.055 -0.4376 0.0808 -0.6107 3845TIP3 OH268108 6.794 9.991 10.887 0.3231 0.4260 -0.4792 3845TIP3 H168109 6.720 10.053 10.882 -0.8543 -0.8466 0.3936 3845TIP3 H268110 6.753 9.905 10.875 1.0172 -0.6679 3.6005 3846TIP3 OH268111 1.731 7.069 9.011 -0.1589 0.9196 0.3854 3846TIP3 H168112 1.782 7.032 9.083 -1.1889 2.2187 1.8611 3846TIP3 H268113 1.792 7.129 8.967 0.1781 0.9017 0.8242 3847TIP3 OH268114 2.713 1.042 12.253 -0.5401 -0.3729 0.6798 3847TIP3 H168115 2.664 0.986 12.313 0.6726 -0.9772 1.1188 3847TIP3 H268116 2.717 1.127 12.297 -0.2164 -0.6333 1.1488 3848TIP3 OH268117 7.065 6.373 11.194 -0.2016 -0.0096 -0.1138 3848TIP3 H168118 7.108 6.438 11.250 -0.7849 0.2000 0.1012 3848TIP3 H268119 6.976 6.405 11.185 -0.5545 -0.8876 0.1632 3849TIP3 OH268120 6.581 2.745 11.042 0.8137 0.1836 -0.0386 3849TIP3 H168121 6.627 2.811 11.095 -0.2332 1.5719 -0.7999 3849TIP3 H268122 6.489 2.754 11.067 0.5080 -0.1735 -1.0116 3850TIP3 OH268123 6.941 2.917 12.059 0.4858 0.5486 -0.0941 3850TIP3 H168124 6.940 3.011 12.075 1.2655 0.3042 1.5578 3850TIP3 H268125 7.033 2.892 12.065 0.3431 -0.2626 -0.9806 3851TIP3 OH268126 9.839 2.995 13.070 0.2999 -0.3233 -0.6954 3851TIP3 H168127 9.769 3.060 13.069 -0.0999 -0.7539 -1.0978 3851TIP3 H268128 9.854 2.974 12.978 0.4664 -0.7484 -0.5761 3852TIP3 OH268129 10.798 1.438 1.270 0.2492 0.1692 0.0272 3852TIP3 H168130 10.766 1.407 1.186 2.3762 -0.6606 -0.5353 3852TIP3 H268131 10.791 1.363 1.328 -2.6882 1.1599 1.1202 3853TIP3 OH268132 7.329 1.781 3.152 0.3263 0.1976 0.4022 3853TIP3 H168133 7.300 1.732 3.229 -0.0428 -0.1311 0.0617 3853TIP3 H268134 7.419 1.752 3.138 0.3130 0.0762 0.5671 3854TIP3 OH268135 8.596 5.665 9.954 -0.3495 0.2308 0.1305 3854TIP3 H168136 8.616 5.691 9.864 -1.7178 -2.4688 -1.0677 3854TIP3 H268137 8.529 5.726 9.983 -2.0770 -0.6348 -1.8403 3855TIP3 OH268138 6.106 9.773 9.503 0.5241 0.1377 0.5805 3855TIP3 H168139 6.027 9.821 9.479 0.1383 0.2897 2.0426 3855TIP3 H268140 6.156 9.834 9.558 3.3254 1.2944 -2.8707 3856TIP3 OH268141 5.931 4.071 10.264 -0.2881 0.3193 -0.0287 3856TIP3 H168142 5.952 4.110 10.348 -0.8826 -0.9645 0.7488 3856TIP3 H268143 6.015 4.040 10.229 0.1359 1.9006 -0.4944 3857TIP3 OH268144 6.166 4.449 9.374 0.3130 -0.2938 -0.2765 3857TIP3 H168145 6.146 4.360 9.401 0.3954 -0.7560 -1.6527 3857TIP3 H268146 6.255 4.465 9.407 0.6421 -1.0462 -0.7836 3858TIP3 OH268147 8.254 10.179 10.431 -0.2421 0.8577 0.4524 3858TIP3 H168148 8.268 10.218 10.344 -3.1104 -0.7979 -0.8973 3858TIP3 H268149 8.304 10.098 10.430 -1.4442 0.0918 -0.3121 3859TIP3 OH268150 8.677 3.660 11.773 0.3653 0.0657 -0.3768 3859TIP3 H168151 8.661 3.575 11.733 0.9092 -0.6295 0.8300 3859TIP3 H268152 8.753 3.695 11.726 1.7783 -1.2879 0.7796 3860TIP3 OH268153 8.232 11.484 10.358 0.6910 -0.6642 0.8376 3860TIP3 H168154 8.137 11.492 10.370 0.1322 -1.8390 -2.0996 3860TIP3 H268155 8.258 11.417 10.422 -0.3703 -0.1457 1.8663 3861TIP3 OH268156 9.926 2.502 11.382 0.7787 -0.3418 -1.0160 3861TIP3 H168157 9.863 2.437 11.412 -0.2888 -0.2766 -3.0091 3861TIP3 H268158 9.997 2.497 11.446 -0.1380 -2.1033 -0.0609 3862TIP3 OH268159 7.954 4.367 12.020 -0.1719 0.3295 0.0779 3862TIP3 H168160 7.966 4.272 12.012 0.1413 0.3754 -0.0184 3862TIP3 H268161 7.862 4.382 11.998 -0.2338 0.0420 0.1423 3863TIP3 OH268162 2.042 0.371 10.549 -0.2967 -0.0073 0.2398 3863TIP3 H168163 2.130 0.363 10.584 0.0918 -1.6194 -0.9821 3863TIP3 H268164 2.045 0.450 10.494 0.6627 -0.5533 -0.5195 3864TIP3 OH268165 3.441 3.694 9.400 0.2256 -0.0372 -0.5066 3864TIP3 H168166 3.474 3.624 9.344 -0.4242 0.1660 -1.1709 3864TIP3 H268167 3.509 3.708 9.465 0.3674 -1.2894 -0.3569 3865TIP3 OH268168 2.307 0.538 2.432 -0.1251 0.2503 0.8845 3865TIP3 H168169 2.342 0.607 2.376 0.0336 -0.7077 -0.2522 3865TIP3 H268170 2.224 0.513 2.390 -0.2916 -0.0920 1.4091 3866TIP3 OH268171 8.800 5.667 10.598 -0.2975 0.2153 0.2230 3866TIP3 H168172 8.842 5.749 10.574 -0.2345 0.1976 0.2708 3866TIP3 H268173 8.826 5.652 10.689 -1.2099 0.7114 0.5796 3867TIP3 OH268174 1.975 9.378 12.295 0.1926 -0.0057 0.0794 3867TIP3 H168175 2.030 9.439 12.246 1.6737 -1.5471 -0.2845 3867TIP3 H268176 1.950 9.425 12.374 -0.9871 1.9991 -1.3835 3868TIP3 OH268177 3.971 6.635 10.739 -0.0927 0.2126 0.0805 3868TIP3 H168178 4.012 6.586 10.668 0.7337 2.4572 -1.0904 3868TIP3 H268179 4.024 6.614 10.816 1.0794 0.2918 -0.6764 3869TIP3 OH268180 6.912 5.716 8.750 -0.0164 -0.2617 0.4718 3869TIP3 H168181 6.837 5.764 8.785 0.4538 0.3189 0.6867 3869TIP3 H268182 6.890 5.624 8.767 -1.1946 -0.1822 -0.4860 3870TIP3 OH268183 3.812 2.689 8.381 0.4312 -0.0015 -0.2173 3870TIP3 H168184 3.881 2.628 8.354 -0.1756 -1.6320 1.5759 3870TIP3 H268185 3.731 2.639 8.371 -0.4362 1.5652 -1.4353 3871TIP3 OH268186 9.414 7.728 10.036 -0.0125 -0.1373 0.2213 3871TIP3 H168187 9.449 7.785 9.968 -0.6835 0.4836 0.3816 3871TIP3 H268188 9.480 7.731 10.106 -0.4812 1.2544 0.6452 3872TIP3 OH268189 6.631 5.447 0.728 -0.6242 0.0504 0.5274 3872TIP3 H168190 6.580 5.408 0.658 -0.1321 -0.3948 0.4100 3872TIP3 H268191 6.709 5.392 0.735 0.3861 1.3429 -0.0533 3873TIP3 OH268192 6.359 10.572 12.989 -0.0856 0.6348 -0.0343 3873TIP3 H168193 6.344 10.601 13.079 -1.2542 -1.3742 0.5014 3873TIP3 H268194 6.411 10.492 12.998 -0.8056 0.0186 -1.0755 3874TIP3 OH268195 9.908 9.592 0.887 0.2298 0.1549 -0.0623 3874TIP3 H168196 9.908 9.649 0.811 -0.6711 0.9904 0.5526 3874TIP3 H268197 9.909 9.503 0.850 0.9913 0.5465 -1.0228 3875TIP3 OH268198 9.627 11.487 11.616 0.3084 0.3745 -0.2618 3875TIP3 H168199 9.656 11.529 11.535 -0.4903 1.2653 -0.1068 3875TIP3 H268200 9.591 11.403 11.588 1.0138 0.2104 -0.6997 3876TIP3 OH268201 3.964 6.723 12.544 -0.0378 0.3007 0.2518 3876TIP3 H168202 3.994 6.690 12.628 1.4425 2.5312 0.6984 3876TIP3 H268203 3.885 6.773 12.563 0.6257 1.3000 0.4504 3877TIP3 OH268204 4.546 7.593 10.151 -0.0187 -0.3125 -0.1616 3877TIP3 H168205 4.584 7.505 10.151 -0.0408 -0.3221 -0.1069 3877TIP3 H268206 4.504 7.601 10.237 -0.4365 -0.4304 -0.3533 3878TIP3 OH268207 4.437 9.300 10.050 -0.0683 -0.6417 0.2088 3878TIP3 H168208 4.469 9.243 10.120 1.0959 1.0156 1.1225 3878TIP3 H268209 4.439 9.388 10.088 0.1827 0.2753 -1.7623 3879TIP3 OH268210 10.703 0.314 13.072 -0.0735 0.5370 0.3970 3879TIP3 H168211 10.642 0.283 13.006 -0.2859 0.7162 0.5088 3879TIP3 H268212 10.710 0.241 13.135 -0.0376 0.4499 0.2919 3880TIP3 OH268213 11.259 10.824 1.625 0.0984 -0.5673 -0.1507 3880TIP3 H168214 11.328 10.852 1.565 0.6458 0.2320 0.8316 3880TIP3 H268215 11.201 10.900 1.631 -1.6953 -1.6668 -2.0429 3881TIP3 OH268216 6.992 3.939 10.404 -0.4215 0.4927 -0.4784 3881TIP3 H168217 7.011 3.923 10.496 -0.5184 0.4467 -0.4665 3881TIP3 H268218 6.901 3.969 10.403 -0.7849 -0.5787 -0.6700 3882TIP3 OH268219 5.358 10.180 11.011 -0.3450 -0.6289 -0.6135 3882TIP3 H168220 5.281 10.212 10.963 -0.3724 2.4203 1.2163 3882TIP3 H268221 5.431 10.198 10.952 -0.7209 -0.3802 -1.0167 3883TIP3 OH268222 8.490 8.844 3.075 0.6490 0.0669 0.2497 3883TIP3 H168223 8.416 8.841 3.015 -0.3219 2.2445 1.2603 3883TIP3 H268224 8.566 8.822 3.020 -0.5074 -0.5245 -1.1638 3884TIP3 OH268225 1.371 3.402 1.335 -0.0247 0.0614 0.3373 3884TIP3 H168226 1.458 3.366 1.317 0.0923 0.4348 0.1497 3884TIP3 H268227 1.319 3.378 1.258 0.2791 1.0156 -0.1836 3885TIP3 OH268228 2.971 2.676 13.132 0.2421 0.3308 0.1240 3885TIP3 H168229 2.952 2.716 13.216 0.0730 1.6761 -0.5282 3885TIP3 H268230 3.066 2.682 13.124 1.1041 -4.6342 2.5114 3886TIP3 OH268231 4.775 7.234 10.549 0.5104 -0.0017 0.1204 3886TIP3 H168232 4.787 7.220 10.643 1.2044 1.2013 0.2321 3886TIP3 H268233 4.835 7.172 10.508 0.2622 -0.4781 0.4781 3887TIP3 OH268234 3.586 4.041 0.477 0.3781 -0.1009 -0.4371 3887TIP3 H168235 3.588 4.083 0.391 1.6890 3.0384 0.9751 3887TIP3 H268236 3.672 4.058 0.515 -0.2270 -1.2108 1.5960 3888TIP3 OH268237 10.745 11.259 11.119 -0.1425 0.2870 0.2587 3888TIP3 H168238 10.717 11.179 11.074 0.0431 0.8883 -0.9671 3888TIP3 H268239 10.739 11.238 11.212 -1.7768 -0.5803 -0.0173 3889TIP3 OH268240 5.434 4.266 9.585 -0.4724 0.9068 0.2208 3889TIP3 H168241 5.403 4.220 9.663 -0.7171 1.3407 0.3813 3889TIP3 H268242 5.455 4.196 9.523 -1.6768 0.5941 0.1452 3890TIP3 OH268243 9.796 7.787 11.900 -0.5049 -0.0708 -0.2390 3890TIP3 H168244 9.733 7.801 11.970 -0.3734 -0.4283 -0.0501 3890TIP3 H268245 9.805 7.692 11.894 -0.9626 -0.0670 -1.1377 3891TIP3 OH268246 9.666 5.385 8.369 0.4110 0.1113 0.4202 3891TIP3 H168247 9.574 5.395 8.393 0.0826 0.2227 -0.8230 3891TIP3 H268248 9.677 5.291 8.355 -0.0942 0.3181 -1.5675 3892TIP3 OH268249 4.880 11.328 1.568 -0.1607 0.2682 0.0393 3892TIP3 H168250 4.827 11.313 1.646 0.1541 -0.8551 0.0685 3892TIP3 H268251 4.817 11.331 1.496 -0.4056 0.7248 0.2752 3893TIP3 OH268252 5.363 3.471 10.546 0.5183 0.1904 0.4125 3893TIP3 H168253 5.310 3.538 10.503 1.1563 -0.4798 -1.5037 3893TIP3 H268254 5.401 3.421 10.474 1.3468 -1.2213 1.7866 3894TIP3 OH268255 9.870 5.289 3.761 -0.2750 -0.1358 0.9196 3894TIP3 H168256 9.906 5.259 3.844 -2.4396 1.0407 2.3867 3894TIP3 H268257 9.782 5.251 3.757 0.7962 -2.7275 -2.3944 3895TIP3 OH268258 2.868 9.849 13.080 -0.3365 0.2189 -0.8143 3895TIP3 H168259 2.844 9.759 13.058 -0.8237 -0.0375 0.6628 3895TIP3 H268260 2.829 9.902 13.010 -0.2207 -0.6883 -1.5894 3896TIP3 OH268261 8.807 11.145 3.601 -0.0663 -0.2039 0.0215 3896TIP3 H168262 8.773 11.064 3.638 -0.1925 -0.2260 -0.1445 3896TIP3 H268263 8.747 11.213 3.632 0.0883 -0.1609 0.2314 3897TIP3 OH268264 5.066 4.447 11.051 0.7614 0.2810 -0.1499 3897TIP3 H168265 5.056 4.512 10.981 1.1190 0.8278 0.2883 3897TIP3 H268266 5.005 4.475 11.119 -1.0691 -1.3909 -1.0233 3898TIP3 OH268267 10.073 3.527 8.564 -0.0115 -0.2143 0.1687 3898TIP3 H168268 10.093 3.592 8.497 0.8393 0.9740 1.4892 3898TIP3 H268269 10.073 3.443 8.519 0.3245 0.5689 -1.3262 3899TIP3 OH268270 2.524 0.518 10.003 -0.3538 -0.3384 -0.0633 3899TIP3 H168271 2.472 0.546 9.928 0.5094 1.6380 0.0237 3899TIP3 H268272 2.607 0.488 9.965 0.0985 0.6997 0.0736 3900TIP3 OH268273 5.971 1.133 9.805 0.4498 -0.4412 -0.3337 3900TIP3 H168274 5.934 1.209 9.759 0.2503 0.5778 1.4013 3900TIP3 H268275 5.901 1.068 9.806 0.5066 -0.5445 -1.5467 3901TIP3 OH268276 6.804 3.550 8.931 0.0752 0.8624 -0.0594 3901TIP3 H168277 6.886 3.538 8.882 -1.3389 -0.6246 -2.2263 3901TIP3 H268278 6.793 3.468 8.980 -1.9813 -0.7732 -2.9291 3902TIP3 OH268279 5.301 6.265 11.238 -1.1942 -0.5029 0.1958 3902TIP3 H168280 5.378 6.209 11.239 1.4242 2.7516 -0.9657 3902TIP3 H268281 5.274 6.269 11.330 0.3087 -1.3580 0.7152 3903TIP3 OH268282 8.702 5.607 0.797 -0.0302 0.0311 -0.4930 3903TIP3 H168283 8.683 5.577 0.708 1.2969 -0.7139 -0.5460 3903TIP3 H268284 8.621 5.592 0.845 0.1858 -2.5417 -0.8214 3904TIP3 OH268285 7.908 3.671 12.123 0.3148 -0.5951 0.3503 3904TIP3 H168286 7.906 3.577 12.106 -0.3099 -0.4504 -0.4325 3904TIP3 H268287 7.989 3.686 12.172 1.2761 -1.2916 -0.9744 3905TIP3 OH268288 4.671 7.378 2.208 0.3574 -0.3799 0.0698 3905TIP3 H168289 4.667 7.470 2.180 0.5036 -0.2839 0.3649 3905TIP3 H268290 4.682 7.329 2.126 -0.3034 -0.1799 -0.1490 3906TIP3 OH268291 5.767 7.613 1.627 0.0241 0.0516 0.6283 3906TIP3 H168292 5.747 7.628 1.535 -0.6353 0.9733 0.9025 3906TIP3 H268293 5.685 7.634 1.673 -0.4941 -2.9112 1.2314 3907TIP3 OH268294 6.289 11.206 2.207 0.0989 0.0936 0.4235 3907TIP3 H168295 6.293 11.190 2.301 -1.2030 1.2812 0.7190 3907TIP3 H268296 6.312 11.299 2.198 1.8474 -0.3948 -0.6178 3908TIP3 OH268297 7.350 3.325 10.216 -0.4267 0.9302 0.0794 3908TIP3 H168298 7.403 3.312 10.295 0.3801 2.2362 -0.1985 3908TIP3 H268299 7.285 3.390 10.241 -0.7329 0.6911 -0.0880 3909TIP3 OH268300 1.391 1.825 0.454 -0.4214 0.1962 0.1638 3909TIP3 H168301 1.436 1.745 0.425 0.8587 0.8135 0.4090 3909TIP3 H268302 1.310 1.793 0.494 -0.4332 -0.9103 -0.6854 3910TIP3 OH268303 2.453 5.490 11.711 0.4998 -0.3392 -0.0047 3910TIP3 H168304 2.481 5.549 11.641 0.5871 0.3165 0.5750 3910TIP3 H268305 2.366 5.521 11.736 0.2485 -0.8952 -0.1726 3911TIP3 OH268306 5.440 1.914 12.597 0.5044 0.6395 -0.1467 3911TIP3 H168307 5.490 1.874 12.668 -0.4764 2.0391 1.4223 3911TIP3 H268308 5.498 1.979 12.559 1.9137 -1.7032 -2.3557 3912TIP3 OH268309 6.680 2.199 0.256 0.2071 -0.0462 -0.5675 3912TIP3 H168310 6.671 2.260 0.183 0.0985 1.9505 1.0183 3912TIP3 H268311 6.706 2.117 0.215 -0.2254 0.8746 -2.8702 3913TIP3 OH268312 8.273 4.745 9.927 0.1303 0.1674 -1.0316 3913TIP3 H168313 8.368 4.736 9.918 0.2426 1.3369 -1.1021 3913TIP3 H268314 8.253 4.832 9.892 -0.8242 0.3685 -0.0380 3914TIP3 OH268315 8.349 9.255 11.363 0.4574 0.3054 -0.3936 3914TIP3 H168316 8.416 9.311 11.325 0.9854 1.1462 1.6555 3914TIP3 H268317 8.327 9.193 11.293 -0.0855 2.9603 -2.7345 3915TIP3 OH268318 5.583 7.742 8.702 -0.2146 -0.6705 0.3851 3915TIP3 H168319 5.602 7.657 8.662 -1.9637 -1.1423 0.4745 3915TIP3 H268320 5.493 7.761 8.676 0.6998 2.1023 -1.2780 3916TIP3 OH268321 4.966 8.487 4.532 -0.0707 -0.0665 -0.2344 3916TIP3 H168322 4.972 8.525 4.444 0.8099 0.0012 -0.1523 3916TIP3 H268323 4.880 8.515 4.564 0.5245 1.9118 -0.1814 3917TIP3 OH268324 8.530 6.075 12.181 0.0335 0.2211 -0.2228 3917TIP3 H168325 8.452 6.028 12.151 0.4988 1.1265 -3.2070 3917TIP3 H268326 8.526 6.160 12.136 0.4215 2.2090 3.1729 3918TIP3 OH268327 8.637 3.048 8.321 -0.1957 -0.4523 -0.7061 3918TIP3 H168328 8.696 2.975 8.303 2.8564 1.7347 -0.2717 3918TIP3 H268329 8.596 3.025 8.405 2.1758 -0.8982 0.4103 3919TIP3 OH268330 8.499 5.663 10.539 0.0473 -0.0727 -0.6318 3919TIP3 H168331 8.569 5.705 10.589 0.1041 -1.3686 0.4415 3919TIP3 H268332 8.518 5.685 10.448 2.4141 -1.1174 -0.4791 3920TIP3 OH268333 5.662 4.748 11.001 0.3909 0.0942 -0.1884 3920TIP3 H168334 5.574 4.786 10.990 0.0660 -0.5092 0.2847 3920TIP3 H268335 5.718 4.803 10.947 -0.2697 0.5314 -0.4469 3921TIP3 OH268336 7.402 8.217 9.655 0.2533 -0.0930 0.6403 3921TIP3 H168337 7.439 8.180 9.575 -0.5413 0.6145 -0.0847 3921TIP3 H268338 7.310 8.235 9.632 0.0368 0.1818 1.6882 3922TIP3 OH268339 10.453 4.196 8.859 -0.2574 0.6748 0.1011 3922TIP3 H168340 10.517 4.193 8.788 0.6910 0.6910 0.9323 3922TIP3 H268341 10.396 4.270 8.837 -0.3499 0.3087 -0.9366 3923TIP3 OH268342 9.859 11.314 9.256 -0.5285 -0.2234 0.1276 3923TIP3 H168343 9.864 11.408 9.268 -0.2478 -0.2606 0.3263 3923TIP3 H268344 9.773 11.290 9.289 -1.6841 0.2900 -2.2991 3924TIP3 OH268345 5.639 2.116 0.865 0.1721 0.1542 0.3913 3924TIP3 H168346 5.547 2.098 0.850 -0.3259 2.9888 -0.5274 3924TIP3 H268347 5.684 2.039 0.831 -1.8002 -0.8724 -0.0296 3925TIP3 OH268348 9.618 2.807 12.435 0.6115 0.1632 -0.6848 3925TIP3 H168349 9.700 2.761 12.415 1.0810 0.4804 0.4210 3925TIP3 H268350 9.572 2.812 12.351 0.5186 -2.3400 -0.8751 3926TIP3 OH268351 1.180 10.997 10.292 0.3275 0.7395 -0.1283 3926TIP3 H168352 1.204 11.086 10.266 -0.6849 1.1915 0.4424 3926TIP3 H268353 1.263 10.957 10.318 0.6182 1.9633 0.9282 3927TIP3 OH268354 8.135 10.710 10.538 -0.2913 0.3286 -0.4112 3927TIP3 H168355 8.159 10.755 10.457 1.0789 -2.2233 -1.5216 3927TIP3 H268356 8.193 10.634 10.542 -0.6295 0.0894 2.7647 3928TIP3 OH268357 1.436 9.704 11.380 -0.1045 -0.3351 0.1340 3928TIP3 H168358 1.393 9.775 11.332 -1.0088 -0.7015 0.3834 3928TIP3 H268359 1.499 9.748 11.436 -0.4675 0.2561 0.0912 3929TIP3 OH268360 5.132 4.846 1.050 -0.3412 0.0278 0.2933 3929TIP3 H168361 5.228 4.843 1.047 -0.2874 1.1150 0.4265 3929TIP3 H268362 5.109 4.790 1.124 0.2850 0.8219 1.1120 3930TIP3 OH268363 7.684 3.422 10.261 -0.1521 0.2499 0.6096 3930TIP3 H168364 7.709 3.334 10.231 -1.1807 0.2705 -0.3539 3930TIP3 H268365 7.764 3.456 10.301 0.7875 -0.4581 -0.5768 3931TIP3 OH268366 4.695 7.221 0.315 -0.0265 -0.3475 0.3950 3931TIP3 H168367 4.716 7.309 0.345 -0.8269 0.2111 -0.6079 3931TIP3 H268368 4.675 7.172 0.395 1.5327 0.0428 1.0666 3932TIP3 OH268369 2.406 11.140 9.609 0.2006 -0.0756 0.2528 3932TIP3 H168370 2.343 11.117 9.541 0.7679 -1.2000 0.0734 3932TIP3 H268371 2.466 11.201 9.566 0.1921 -0.2959 -0.0799 3933TIP3 OH268372 2.218 2.411 12.493 0.4887 -0.3239 0.2827 3933TIP3 H168373 2.199 2.504 12.480 0.8140 0.1927 2.8195 3933TIP3 H268374 2.145 2.378 12.545 -0.4979 -1.9927 -2.0126 3934TIP3 OH268375 8.502 7.884 10.307 0.1338 0.3899 0.5592 3934TIP3 H168376 8.421 7.890 10.257 0.3239 1.1683 0.3192 3934TIP3 H268377 8.540 7.972 10.301 1.6356 -0.2755 -0.4421 3935TIP3 OH268378 3.408 1.225 0.732 -0.5477 0.5042 -0.0758 3935TIP3 H168379 3.407 1.225 0.827 1.5503 -0.5448 0.0133 3935TIP3 H268380 3.446 1.310 0.708 -2.1026 1.2391 -0.0664 3936TIP3 OH268381 5.060 10.324 9.840 -0.7003 0.3435 -0.3278 3936TIP3 H168382 5.062 10.235 9.877 0.3551 1.7460 3.4531 3936TIP3 H268383 4.979 10.362 9.874 0.1625 1.6282 0.3687 3937TIP3 OH268384 10.806 4.684 13.057 0.2890 -0.1402 0.5322 3937TIP3 H168385 10.720 4.643 13.048 0.2595 -0.3780 1.7312 3937TIP3 H268386 10.812 4.743 12.982 -0.7549 -0.4128 0.2166 3938TIP3 OH268387 6.800 4.621 8.463 0.0805 0.2876 -0.1372 3938TIP3 H168388 6.712 4.631 8.426 -0.4261 -0.3881 0.8505 3938TIP3 H268389 6.848 4.697 8.431 -0.9397 0.7975 -0.4922 3939TIP3 OH268390 1.497 2.663 9.991 0.1325 -0.0636 -0.0273 3939TIP3 H168391 1.506 2.679 9.897 -0.0541 0.1262 -0.0142 3939TIP3 H268392 1.557 2.590 10.009 0.5766 0.2537 -0.1976 3940TIP3 OH268393 10.380 5.577 8.996 0.0830 -0.4202 -0.7277 3940TIP3 H168394 10.354 5.600 8.907 0.3587 2.0232 -0.2464 3940TIP3 H268395 10.397 5.482 8.992 -3.2351 -1.1130 -2.4009 3941TIP3 OH268396 8.191 1.266 12.492 -0.0366 -0.6572 0.1155 3941TIP3 H168397 8.145 1.221 12.422 -2.3956 -1.1411 1.8326 3941TIP3 H268398 8.264 1.209 12.514 -0.3449 -1.3965 -0.7345 3942TIP3 OH268399 8.685 5.305 9.343 -0.0142 -0.4214 0.2633 3942TIP3 H168400 8.736 5.345 9.414 1.1655 -2.6846 0.8149 3942TIP3 H268401 8.613 5.366 9.327 0.5222 0.8835 2.3792 3943TIP3 OH268402 3.033 2.648 10.064 -0.0663 -0.3314 -0.1485 3943TIP3 H168403 2.984 2.656 9.982 0.4761 -1.1257 -0.5635 3943TIP3 H268404 3.084 2.568 10.054 -0.9607 -1.1572 1.4926 3944TIP3 OH268405 2.082 1.859 11.417 0.3981 0.0611 -0.5516 3944TIP3 H168406 2.083 1.805 11.496 1.2699 -1.6267 -1.6546 3944TIP3 H268407 1.994 1.898 11.415 0.0756 -0.5478 0.7741 3945TIP3 OH268408 9.119 0.517 11.526 -0.0037 0.2883 -0.7177 3945TIP3 H168409 9.174 0.572 11.581 -0.8698 1.3273 -0.8631 3945TIP3 H268410 9.173 0.499 11.449 0.5241 0.3843 -0.3740 3946TIP3 OH268411 9.087 7.123 9.592 0.2554 -0.1479 -0.5007 3946TIP3 H168412 9.119 7.133 9.502 1.4623 -1.2622 -0.2302 3946TIP3 H268413 9.158 7.154 9.647 -0.5199 0.6301 0.0893 3947TIP3 OH268414 1.326 3.697 12.637 -0.6491 -0.4306 -0.0827 3947TIP3 H168415 1.275 3.766 12.594 -0.7044 -0.2491 0.2780 3947TIP3 H268416 1.367 3.739 12.712 1.4470 -0.1231 -1.3030 3948TIP3 OH268417 0.582 5.492 12.903 0.4052 1.0061 -0.0296 3948TIP3 H168418 0.630 5.558 12.853 0.6133 0.3437 -0.7151 3948TIP3 H268419 0.647 5.424 12.922 -0.8105 -1.5232 -3.7433 3949TIP3 OH268420 0.426 4.161 13.572 -0.1267 0.1492 0.1654 3949TIP3 H168421 0.368 4.237 13.574 -0.3556 0.0831 -1.8947 3949TIP3 H268422 0.468 4.166 13.486 -0.7061 -2.4567 -0.3392 3950TIP3 OH268423 6.046 9.896 11.318 0.0400 0.5315 -0.3562 3950TIP3 H168424 6.006 9.828 11.371 0.0702 0.5225 -0.3450 3950TIP3 H268425 6.086 9.956 11.382 0.0077 0.5632 -0.3659 3951TIP3 OH268426 3.791 5.509 10.008 0.0095 -0.3779 -0.4420 3951TIP3 H168427 3.771 5.526 9.916 -1.6705 -0.6129 -0.1458 3951TIP3 H268428 3.861 5.444 10.006 0.0572 -0.3083 -1.5510 3952TIP3 OH268429 7.753 4.396 12.759 -0.0283 -0.2637 -0.2588 3952TIP3 H168430 7.705 4.344 12.695 0.4415 -1.3691 0.2560 3952TIP3 H268431 7.740 4.487 12.732 -1.9239 -0.5602 -0.4620 3953TIP3 OH268432 10.438 0.600 9.844 0.2153 0.1163 -0.1738 3953TIP3 H168433 10.450 0.660 9.918 0.3903 0.3733 -0.4114 3953TIP3 H268434 10.395 0.523 9.883 0.8712 -0.0102 0.3153 3954TIP3 OH268435 9.119 0.424 10.013 -0.5334 0.3798 0.4228 3954TIP3 H168436 9.072 0.371 9.949 0.6022 -0.7543 0.5072 3954TIP3 H268437 9.150 0.362 10.079 0.8173 1.1160 0.5284 3955TIP3 OH268438 4.828 4.175 4.763 -0.5698 -0.5457 -0.1544 3955TIP3 H168439 4.889 4.103 4.777 -1.2443 -1.0760 0.1186 3955TIP3 H268440 4.846 4.237 4.835 -0.0281 -0.4639 -0.3587 3956TIP3 OH268441 6.688 2.576 13.031 -0.6413 0.0648 -0.7093 3956TIP3 H168442 6.657 2.502 12.979 -2.1607 0.1950 -0.0507 3956TIP3 H268443 6.697 2.540 13.120 1.0979 0.0576 -0.8496 3957TIP3 OH268444 8.766 2.273 11.097 -0.3855 -0.7401 -0.2288 3957TIP3 H168445 8.701 2.269 11.027 -2.4494 0.6210 1.4895 3957TIP3 H268446 8.770 2.184 11.131 -0.3075 -1.1331 -1.2267 3958TIP3 OH268447 4.178 9.653 13.199 0.2611 0.4130 -0.0200 3958TIP3 H168448 4.194 9.645 13.105 -0.5338 0.4765 -0.1744 3958TIP3 H268449 4.191 9.565 13.234 -1.1310 -0.0159 -0.4868 3959TIP3 OH268450 7.057 2.953 9.380 0.1633 0.2652 -0.1098 3959TIP3 H168451 7.025 2.867 9.406 -0.7727 0.2185 -1.3487 3959TIP3 H268452 7.116 2.937 9.307 1.0583 0.5769 0.5244 3960TIP3 OH268453 9.680 4.484 10.256 -0.4995 0.5963 0.4167 3960TIP3 H168454 9.644 4.540 10.325 -1.2346 -0.0670 0.5938 3960TIP3 H268455 9.639 4.399 10.271 1.6871 -0.4016 1.0202 3961TIP3 OH268456 3.791 11.550 11.798 -0.8317 -0.2576 0.6772 3961TIP3 H168457 3.733 11.501 11.856 -1.4669 1.2943 1.3842 3961TIP3 H268458 3.746 11.632 11.782 0.4876 0.3668 0.0115 3962TIP3 OH268459 8.758 6.358 10.810 -0.2493 -0.3159 0.1357 3962TIP3 H168460 8.689 6.394 10.865 -1.2805 0.8872 -1.8428 3962TIP3 H268461 8.802 6.434 10.774 1.7231 -1.0666 0.8081 3963TIP3 OH268462 8.371 1.383 1.074 0.2973 -0.3262 -0.4517 3963TIP3 H168463 8.301 1.445 1.055 -1.2088 -1.4114 1.2043 3963TIP3 H268464 8.412 1.416 1.154 1.0955 -0.1973 -0.8981 3964TIP3 OH268465 10.487 0.170 12.929 0.2054 -0.1602 -0.4640 3964TIP3 H168466 10.431 0.218 12.867 -2.4621 -0.6396 1.4120 3964TIP3 H268467 10.474 0.078 12.906 -0.4790 -0.3174 0.5044 3965TIP3 OH268468 8.108 3.560 13.232 0.0900 -0.2224 -0.0966 3965TIP3 H168469 8.080 3.470 13.213 1.2431 -0.9179 1.3710 3965TIP3 H268470 8.142 3.592 13.148 -0.5876 -1.0475 -0.7059 3966TIP3 OH268471 9.047 3.225 10.813 0.0628 0.4416 -0.5513 3966TIP3 H168472 9.002 3.165 10.754 -1.1751 -0.1211 0.8902 3966TIP3 H268473 9.088 3.290 10.756 -1.0074 -0.1279 -2.0094 3967TIP3 OH268474 9.704 5.061 9.978 0.4660 0.1751 0.0323 3967TIP3 H168475 9.763 5.078 9.905 0.3454 -1.6976 -0.5615 3967TIP3 H268476 9.748 5.098 10.055 1.0386 1.3305 -0.8235 3968TIP3 OH268477 0.789 4.405 9.738 0.0132 0.5014 -0.1825 3968TIP3 H168478 0.704 4.397 9.696 -0.5866 1.7490 0.7220 3968TIP3 H268479 0.845 4.447 9.672 -0.0293 -0.4318 -0.8220 3969TIP3 OH268480 9.415 5.297 13.189 -0.2779 0.0073 0.3406 3969TIP3 H168481 9.404 5.226 13.126 0.4242 0.9105 -0.8461 3969TIP3 H268482 9.510 5.309 13.195 -0.3926 1.2829 -0.0199 3970TIP3 OH268483 5.205 6.136 8.861 -0.3617 -0.3727 0.0991 3970TIP3 H168484 5.208 6.193 8.784 0.6941 0.3810 0.6662 3970TIP3 H268485 5.207 6.047 8.826 -1.8998 -0.0869 -0.8093 3971TIP3 OH268486 7.326 3.273 12.244 0.4263 0.1686 -0.3910 3971TIP3 H168487 7.376 3.262 12.325 -0.3158 1.1450 0.2174 3971TIP3 H268488 7.364 3.208 12.184 0.8402 -0.7244 0.7941 3972TIP3 OH268489 0.053 5.435 9.756 -0.2959 0.2967 -0.0193 3972TIP3 H168490 0.100 5.489 9.693 0.6508 -2.0717 -1.4686 3972TIP3 H268491 -0.036 5.471 9.758 -0.0768 1.0357 -1.9645 3973TIP3 OH268492 9.934 3.059 10.884 -0.3442 -0.5486 0.4803 3973TIP3 H168493 9.867 3.108 10.932 -1.0481 -0.4897 -0.5282 3973TIP3 H268494 9.888 2.982 10.850 0.4449 -1.2534 0.9541 3974TIP3 OH268495 5.904 8.957 9.725 0.3404 -0.2454 -0.1205 3974TIP3 H168496 5.917 8.863 9.739 2.2675 -0.2245 -1.4811 3974TIP3 H268497 5.988 8.997 9.747 -0.0298 1.0127 -0.9061 3975TIP3 OH268498 5.285 2.482 9.549 0.5299 -0.0882 -0.0055 3975TIP3 H168499 5.370 2.485 9.505 1.0679 -0.1474 0.9975 3975TIP3 H268500 5.231 2.546 9.503 1.2197 0.1865 -0.4463 3976TIP3 OH268501 7.481 5.212 11.296 -0.2864 0.4596 0.1034 3976TIP3 H168502 7.438 5.145 11.350 -0.4693 0.5245 0.0367 3976TIP3 H268503 7.448 5.295 11.329 -1.4177 0.4574 -0.9826 3977TIP3 OH268504 6.439 7.298 9.349 0.0413 0.1818 -0.4431 3977TIP3 H168505 6.403 7.244 9.419 -0.0538 0.8721 0.0449 3977TIP3 H268506 6.368 7.357 9.324 0.4500 0.7346 -0.3084 3978TIP3 OH268507 2.359 10.872 0.732 -0.1772 -0.1293 -0.0273 3978TIP3 H168508 2.370 10.884 0.637 -0.2257 1.0816 0.0931 3978TIP3 H268509 2.303 10.946 0.758 0.6903 0.1562 1.1075 3979TIP3 OH268510 8.815 9.330 12.786 0.5964 -0.0852 -0.3379 3979TIP3 H168511 8.745 9.377 12.832 -1.7477 -2.0901 -1.6548 3979TIP3 H268512 8.894 9.382 12.805 -0.4599 0.2874 4.2594 3980TIP3 OH268513 7.504 3.561 9.668 -0.6866 -0.0866 0.3468 3980TIP3 H168514 7.578 3.615 9.698 -0.3471 -1.5395 2.3404 3980TIP3 H268515 7.502 3.488 9.729 -3.5281 -0.3470 0.0677 3981TIP3 OH268516 9.739 10.650 9.014 0.2983 -0.8628 0.9327 3981TIP3 H168517 9.705 10.696 8.937 2.8287 -2.0014 -1.0040 3981TIP3 H268518 9.665 10.597 9.044 -1.2430 0.8406 0.3395 3982TIP3 OH268519 3.331 2.928 0.490 0.6809 0.7110 -0.1046 3982TIP3 H168520 3.241 2.948 0.467 -0.3514 -1.2062 1.9272 3982TIP3 H268521 3.332 2.833 0.502 2.8580 0.7412 0.4024 3983TIP3 OH268522 7.497 3.643 10.576 -0.1653 -0.6287 -0.0751 3983TIP3 H168523 7.571 3.588 10.552 -0.0305 -1.0954 1.3339 3983TIP3 H268524 7.479 3.694 10.497 1.3855 -0.7930 -0.5686 3984TIP3 OH268525 11.468 1.572 0.112 -0.0128 -0.8117 -0.0837 3984TIP3 H168526 11.407 1.601 0.179 1.0434 -0.6248 0.8234 3984TIP3 H268527 11.439 1.484 0.089 -0.1737 -1.0168 0.8742 3985TIP3 OH268528 2.096 6.489 9.998 -0.1483 0.2009 0.4602 3985TIP3 H168529 2.188 6.504 9.977 -0.0558 -1.0521 -0.1500 3985TIP3 H268530 2.048 6.519 9.921 0.0326 -2.2767 -0.7337 3986TIP3 OH268531 6.137 3.566 10.296 -0.2908 0.3042 -0.5675 3986TIP3 H168532 6.184 3.491 10.331 -0.7365 0.6048 0.7051 3986TIP3 H268533 6.181 3.642 10.332 -0.8953 0.6190 -0.4786 3987TIP3 OH268534 6.870 9.259 10.526 0.3855 -0.0771 0.0608 3987TIP3 H168535 6.852 9.341 10.572 2.3350 -0.0767 0.9626 3987TIP3 H268536 6.833 9.271 10.439 1.5432 2.2438 -0.1976 3988TIP3 OH268537 2.833 4.682 9.823 -0.0975 -0.0904 0.0434 3988TIP3 H168538 2.876 4.669 9.739 -0.7829 -1.6858 -0.0974 3988TIP3 H268539 2.762 4.744 9.805 0.9792 1.1435 -0.0970 3989TIP3 OH268540 6.860 0.331 13.187 0.1025 -0.4027 -0.1017 3989TIP3 H168541 6.870 0.419 13.149 -1.2931 -0.6332 -1.0713 3989TIP3 H268542 6.875 0.343 13.280 -1.0537 1.0633 -0.0686 3990TIP3 OH268543 10.053 7.479 10.129 -0.1012 -0.1873 -0.4191 3990TIP3 H168544 10.050 7.441 10.217 -0.1792 -0.2655 -0.4557 3990TIP3 H268545 10.118 7.426 10.083 0.1362 0.0218 -0.3290 3991TIP3 OH268546 0.253 7.922 3.707 0.4651 0.0298 0.3526 3991TIP3 H168547 0.324 7.878 3.753 -0.3394 -1.9774 -0.1870 3991TIP3 H268548 0.216 7.854 3.650 -0.3436 1.6637 -1.1790 3992TIP3 OH268549 9.823 0.883 11.360 0.4687 -0.0129 0.9503 3992TIP3 H168550 9.733 0.910 11.377 0.7916 1.3160 0.6359 3992TIP3 H268551 9.870 0.903 11.441 0.8082 0.8178 0.5508 3993TIP3 OH268552 7.256 3.796 9.637 -0.2838 -0.8737 -0.4015 3993TIP3 H168553 7.246 3.891 9.641 -1.5763 -0.8909 -2.0168 3993TIP3 H268554 7.230 3.766 9.724 0.1512 0.2426 0.1338 3994TIP3 OH268555 9.632 4.548 9.657 0.0323 0.3380 -0.2103 3994TIP3 H168556 9.572 4.564 9.584 -0.3961 -0.2569 -0.0014 3994TIP3 H268557 9.646 4.453 9.657 -0.0368 0.3156 0.5215 3995TIP3 OH268558 9.757 2.333 11.596 0.0123 0.1547 0.0809 3995TIP3 H168559 9.736 2.322 11.503 -0.0719 3.5710 -0.4390 3995TIP3 H268560 9.674 2.358 11.636 0.4525 0.7617 0.6358 3996TIP3 OH268561 4.857 1.243 9.918 0.6638 -0.0293 -0.2487 3996TIP3 H168562 4.767 1.274 9.924 0.0982 -1.8068 3.0299 3996TIP3 H268563 4.911 1.322 9.923 -0.6901 0.9120 -0.0448 3997TIP3 OH268564 1.411 7.352 9.312 -0.0623 -0.6762 -0.4719 3997TIP3 H168565 1.430 7.304 9.231 0.5942 -1.7934 0.3191 3997TIP3 H268566 1.379 7.286 9.373 -2.2339 0.4239 -0.3050 3998TIP3 OH268567 8.977 1.769 13.186 -0.3203 0.5419 -0.3737 3998TIP3 H168568 9.071 1.756 13.193 -0.2528 0.5343 -1.1544 3998TIP3 H268569 8.939 1.681 13.187 -0.0447 0.2964 -3.3449 3999TIP3 OH268570 7.473 6.236 9.781 -0.3859 0.0334 0.1606 3999TIP3 H168571 7.474 6.327 9.753 -2.1706 0.0025 -0.1002 3999TIP3 H268572 7.418 6.235 9.859 1.0162 -0.5816 1.1896 4000TIP3 OH268573 4.500 3.395 11.758 0.0569 -0.0533 -0.2591 4000TIP3 H168574 4.445 3.467 11.726 -0.6513 -0.2701 0.4276 4000TIP3 H268575 4.442 3.345 11.815 1.0879 -0.0885 0.7766 4001TIP3 OH268576 7.449 5.079 9.634 1.1908 -0.1525 -0.1396 4001TIP3 H168577 7.455 5.093 9.729 1.1778 0.2351 -0.1926 4001TIP3 H268578 7.356 5.086 9.615 1.2986 0.8761 -0.3389 4002TIP3 OH268579 11.596 8.519 10.898 -1.0589 -0.9130 -0.4813 4002TIP3 H168580 11.619 8.611 10.909 -0.9023 -1.0349 0.2857 4002TIP3 H268581 11.631 8.496 10.812 -2.2550 0.0811 -1.2771 4003TIP3 OH268582 8.245 11.058 2.718 0.2517 0.2478 0.3712 4003TIP3 H168583 8.229 11.138 2.668 -1.2340 -1.0119 -1.3328 4003TIP3 H268584 8.234 11.084 2.810 0.4972 2.1108 -0.0952 4004TIP3 OH268585 9.329 5.934 10.841 0.2356 0.2623 -0.0064 4004TIP3 H168586 9.297 5.869 10.904 0.2479 0.0889 -0.1774 4004TIP3 H268587 9.402 5.977 10.885 -0.2718 0.7079 0.4153 4005TIP3 OH268588 4.366 6.008 9.001 -0.3863 -0.1228 0.0867 4005TIP3 H168589 4.444 6.009 9.056 -0.5480 -1.1468 0.3613 4005TIP3 H268590 4.293 6.011 9.063 -0.5740 0.3389 -0.1499 4006TIP3 OH268591 5.641 0.113 13.515 -0.3456 0.1049 -0.4114 4006TIP3 H168592 5.567 0.095 13.458 -0.0794 -0.2411 -0.6491 4006TIP3 H268593 5.605 0.106 13.604 -0.9686 1.5205 -0.5219 4007TIP3 OH268594 8.532 1.596 13.098 0.1602 0.2725 0.2878 4007TIP3 H168595 8.484 1.658 13.152 2.8172 0.7510 2.3421 4007TIP3 H268596 8.601 1.648 13.056 0.1874 -0.6791 -0.9291 4008TIP3 OH268597 8.112 6.801 11.346 -0.1194 -0.4802 -0.5861 4008TIP3 H168598 8.038 6.744 11.364 -1.7624 2.0978 1.6078 4008TIP3 H268599 8.075 6.876 11.300 0.7651 1.4270 1.5839 4009TIP3 OH268600 10.125 4.092 12.040 0.3313 -0.1859 0.1031 4009TIP3 H168601 10.062 4.068 11.972 -0.5702 0.7587 0.5727 4009TIP3 H268602 10.189 4.147 11.996 -0.6959 1.0903 0.1581 4010TIP3 OH268603 5.841 9.862 10.006 -0.5271 -0.0590 0.3716 4010TIP3 H168604 5.841 9.853 9.911 0.6945 -0.6122 0.3989 4010TIP3 H268605 5.748 9.867 10.030 -0.8266 0.8405 -0.8994 4011TIP3 OH268606 9.251 4.935 10.014 0.1419 -0.5958 -0.0823 4011TIP3 H168607 9.192 5.007 9.992 -0.5145 -0.8347 0.8560 4011TIP3 H268608 9.331 4.955 9.965 -0.8186 -0.4755 -1.6933 4012TIP3 OH268609 9.152 4.866 13.134 0.0145 -0.0686 -0.3965 4012TIP3 H168610 9.136 4.848 13.227 -1.3817 -0.7790 -0.7530 4012TIP3 H268611 9.195 4.787 13.101 1.4415 0.5722 -0.1670 4013TIP3 OH268612 6.447 9.094 12.552 0.2245 -0.7149 -0.2040 4013TIP3 H168613 6.355 9.072 12.565 0.1249 0.6403 1.8109 4013TIP3 H268614 6.446 9.180 12.511 0.6396 -1.2650 -1.4471 4014TIP3 OH268615 3.007 8.269 11.070 -0.0526 -0.6442 0.2960 4014TIP3 H168616 2.929 8.235 11.026 0.0481 -1.0448 0.4238 4014TIP3 H268617 3.016 8.359 11.038 1.0355 -1.4606 -1.8672 4015TIP3 OH268618 7.669 3.582 9.980 -0.1545 -0.2782 0.8633 4015TIP3 H168619 7.681 3.663 10.030 -1.1399 1.1202 -1.0024 4015TIP3 H268620 7.626 3.522 10.041 -1.9474 1.5708 1.5547 4016TIP3 OH268621 8.735 2.147 0.833 0.1572 0.0344 -0.7445 4016TIP3 H168622 8.803 2.102 0.782 1.5397 0.0895 0.9457 4016TIP3 H268623 8.783 2.188 0.905 -1.4198 1.9450 -0.7000 4017TIP3 OH268624 8.153 1.138 13.469 -0.2420 -0.0306 0.0343 4017TIP3 H168625 8.064 1.104 13.472 -2.0156 3.9299 -1.1193 4017TIP3 H268626 8.176 1.138 13.376 -0.7095 2.3820 -0.1717 4018TIP3 OH268627 6.794 5.073 0.452 0.4585 -0.5213 0.7288 4018TIP3 H168628 6.734 5.000 0.465 0.5554 -1.1570 -1.8638 4018TIP3 H268629 6.870 5.035 0.408 0.8245 1.0133 -0.0658 4019TIP3 OH268630 0.128 1.599 10.465 -0.2866 -0.2151 -0.3013 4019TIP3 H168631 0.157 1.508 10.459 -1.5055 -0.6570 0.1635 4019TIP3 H268632 0.051 1.596 10.522 -1.0524 0.9255 -1.2177 4020TIP3 OH268633 9.170 10.691 1.126 0.2257 -0.1479 0.1007 4020TIP3 H168634 9.136 10.606 1.155 0.4526 0.3075 1.7516 4020TIP3 H268635 9.092 10.739 1.095 0.0606 -0.8248 -0.5746 4021TIP3 OH268636 7.466 0.695 9.686 0.1303 -0.4297 -0.3935 4021TIP3 H168637 7.514 0.685 9.768 0.1699 -0.5031 -0.4262 4021TIP3 H268638 7.395 0.756 9.707 -0.9665 -1.8486 0.1750 4022TIP3 OH268639 0.182 7.575 9.803 -0.2377 -0.7100 0.7625 4022TIP3 H168640 0.276 7.560 9.790 -0.0515 1.4941 -0.9717 4022TIP3 H268641 0.179 7.648 9.865 -0.8588 -1.3256 1.4732 4023TIP3 OH268642 1.626 8.101 9.588 0.0260 0.2349 0.0728 4023TIP3 H168643 1.633 8.152 9.669 0.7455 -2.3133 1.7192 4023TIP3 H268644 1.714 8.105 9.550 0.3968 -0.6545 0.8008 4024TIP3 OH268645 6.846 1.973 11.433 -0.1073 0.0541 -0.1177 4024TIP3 H168646 6.900 2.002 11.507 -0.1159 -0.4314 0.0780 4024TIP3 H268647 6.756 1.979 11.464 -0.1204 0.0258 -0.1501 4025TIP3 OH268648 2.999 0.443 12.735 -0.4579 -0.4131 0.0059 4025TIP3 H168649 2.911 0.457 12.703 -0.7177 3.0986 1.7977 4025TIP3 H268650 3.049 0.417 12.658 -2.6312 -0.4887 -1.4586 4026TIP3 OH268651 7.974 1.195 10.654 0.5175 0.0051 -0.2378 4026TIP3 H168652 8.011 1.234 10.733 2.1545 -0.3157 -0.8271 4026TIP3 H268653 7.880 1.216 10.659 0.0943 -1.9569 2.9475 4027TIP3 OH268654 4.912 4.067 10.419 0.2979 -0.0317 0.0576 4027TIP3 H168655 4.949 4.095 10.335 1.5352 -2.3486 -0.2397 4027TIP3 H268656 4.982 4.017 10.461 -1.4524 -1.9612 0.8735 4028TIP3 OH268657 9.079 2.262 2.706 0.4139 0.7537 -0.6814 4028TIP3 H168658 9.149 2.316 2.671 1.2310 -0.5469 -1.1451 4028TIP3 H268659 9.076 2.186 2.648 -1.2915 0.6970 -0.5781 4029TIP3 OH268660 11.587 4.324 9.667 -0.0485 -0.5711 -0.2881 4029TIP3 H168661 11.529 4.248 9.674 -0.9918 0.1293 -0.2509 4029TIP3 H268662 11.541 4.393 9.714 1.2649 -0.2393 0.5414 4030TIP3 OH268663 10.088 9.059 8.813 -0.3349 0.2931 -0.4144 4030TIP3 H168664 10.111 9.137 8.865 -2.1727 -0.2088 1.2691 4030TIP3 H268665 10.100 8.986 8.873 -0.2645 -0.5768 -1.4580 4031TIP3 OH268666 8.820 4.637 10.732 -0.2370 0.2274 0.1875 4031TIP3 H168667 8.884 4.643 10.661 0.2591 -0.5873 0.5507 4031TIP3 H268668 8.871 4.656 10.812 -0.7590 0.9986 0.3475 4032TIP3 OH268669 10.101 6.359 9.018 -0.0130 0.3325 0.3101 4032TIP3 H168670 10.173 6.310 9.058 -0.1015 0.4084 0.5593 4032TIP3 H268671 10.130 6.373 8.928 0.7492 1.2386 0.6781 4033TIP3 OH268672 6.990 3.400 12.871 -0.2654 -0.1150 0.3529 4033TIP3 H168673 7.001 3.312 12.835 1.2572 0.7813 -1.5561 4033TIP3 H268674 6.900 3.424 12.849 -0.7443 -1.2250 1.0279 4034TIP3 OH268675 10.300 7.339 12.851 0.0674 0.2309 0.3369 4034TIP3 H168676 10.331 7.270 12.910 -0.9892 -0.8788 -0.3671 4034TIP3 H268677 10.327 7.311 12.764 0.4748 1.2140 0.1275 4035TIP3 OH268678 2.105 1.421 9.605 0.5546 -0.0743 0.5035 4035TIP3 H168679 2.061 1.460 9.680 3.0803 -0.6680 2.4185 4035TIP3 H268680 2.140 1.496 9.556 0.8345 0.2704 1.2122 4036TIP3 OH268681 2.487 8.252 10.521 -0.0056 -0.6070 0.0236 4036TIP3 H168682 2.447 8.179 10.568 1.0239 -0.5304 1.0735 4036TIP3 H268683 2.443 8.329 10.556 -0.3834 -0.6618 -0.3345 4037TIP3 OH268684 9.533 9.399 9.522 -0.3092 -0.2905 -0.2529 4037TIP3 H168685 9.540 9.327 9.460 -1.7639 0.5028 -1.3699 4037TIP3 H268686 9.440 9.422 9.524 -0.2485 0.0434 1.8559 4038TIP3 OH268687 3.156 4.769 10.896 0.4734 0.3517 -0.0761 4038TIP3 H168688 3.152 4.758 10.801 -1.4488 1.5394 -0.1773 4038TIP3 H268689 3.103 4.697 10.931 -0.2010 0.8747 -0.0060 4039TIP3 OH268690 9.576 3.582 0.238 -0.0799 0.6194 -0.1136 4039TIP3 H168691 9.656 3.544 0.201 -0.6717 -1.4905 0.6250 4039TIP3 H268692 9.540 3.513 0.294 -1.6850 2.0226 0.6873 4040TIP3 OH268693 9.765 10.680 11.889 0.4921 0.0880 -0.0444 4040TIP3 H168694 9.768 10.683 11.985 -1.6416 -1.3600 0.1501 4040TIP3 H268695 9.720 10.598 11.869 -1.8189 1.7161 -2.1686 4041TIP3 OH268696 1.971 5.671 12.475 -0.1465 0.2086 -0.0617 4041TIP3 H168697 1.988 5.758 12.439 -1.5169 -0.3892 -2.3860 4041TIP3 H268698 2.057 5.637 12.497 0.5942 1.4316 -0.9234 4042TIP3 OH268699 8.793 11.020 2.380 0.4477 -0.0446 0.2350 4042TIP3 H168700 8.823 10.978 2.299 1.4257 1.2175 -0.0983 4042TIP3 H268701 8.860 11.086 2.398 -0.3714 0.4846 1.4448 4043TIP3 OH268702 9.236 5.868 8.258 -0.3302 0.0278 0.6988 4043TIP3 H168703 9.303 5.927 8.291 -0.6463 -0.9370 3.4205 4043TIP3 H268704 9.178 5.923 8.206 1.1210 1.4051 0.4724 4044TIP3 OH268705 3.531 4.994 12.656 0.0622 0.3208 -0.3835 4044TIP3 H168706 3.468 4.971 12.587 0.2272 -0.6830 -0.2164 4044TIP3 H268707 3.546 4.912 12.703 -0.0636 0.9812 0.8702 4045TIP3 OH268708 3.507 5.423 13.237 0.8564 0.1192 0.4632 4045TIP3 H168709 3.419 5.390 13.219 1.6304 -2.6868 1.3043 4045TIP3 H268710 3.550 5.423 13.152 0.8700 -1.3068 0.4449 4046TIP3 OH268711 8.222 4.716 11.963 0.2419 0.1757 0.1231 4046TIP3 H168712 8.266 4.696 12.046 1.4724 1.1350 -0.2739 4046TIP3 H268713 8.291 4.711 11.897 -0.1669 1.9279 -0.4825 4047TIP3 OH268714 10.771 6.884 11.793 -0.7372 0.7220 -0.5129 4047TIP3 H168715 10.699 6.893 11.856 -0.2281 2.3184 -0.1060 4047TIP3 H268716 10.792 6.974 11.768 1.1996 0.3046 -0.5446 4048TIP3 OH268717 8.362 7.123 3.976 0.4493 0.0550 0.0405 4048TIP3 H168718 8.364 7.027 3.972 -0.3653 0.0375 -0.0944 4048TIP3 H268719 8.271 7.146 3.961 0.4783 0.8223 0.9336 4049TIP3 OH268720 5.704 10.437 12.308 -0.7720 0.6444 -0.0399 4049TIP3 H168721 5.653 10.515 12.329 0.4998 1.4956 0.0187 4049TIP3 H268722 5.717 10.440 12.214 1.7240 2.1456 0.2620 4050TIP3 OH268723 5.598 10.473 3.902 -0.2317 0.3853 -0.3654 4050TIP3 H168724 5.647 10.467 3.984 -0.6041 2.0252 0.0129 4050TIP3 H268725 5.663 10.462 3.833 0.2060 -0.2361 0.1409 4051TIP3 OH268726 7.274 4.049 11.392 -0.2408 0.5560 0.1124 4051TIP3 H168727 7.214 4.096 11.450 1.0289 0.8986 1.1933 4051TIP3 H268728 7.360 4.084 11.414 0.5423 -1.0435 -0.3081 4052TIP3 OH268729 0.262 7.698 9.550 -0.8664 -0.3070 -0.2061 4052TIP3 H168730 0.203 7.629 9.519 -0.8276 -0.6017 0.3588 4052TIP3 H268731 0.270 7.682 9.644 -1.2986 0.8048 0.0369 4053TIP3 OH268732 8.278 6.296 10.633 -0.0847 -0.5667 -0.4935 4053TIP3 H168733 8.274 6.292 10.728 0.3432 1.8826 -0.2966 4053TIP3 H268734 8.362 6.340 10.614 0.4401 -2.1171 -2.0753 4054TIP3 OH268735 7.261 3.659 11.057 0.2112 0.0970 0.0397 4054TIP3 H168736 7.295 3.570 11.048 1.4333 0.4548 0.7681 4054TIP3 H268737 7.170 3.648 11.084 0.7733 -0.9643 1.6511 4055TIP3 OH268738 1.876 1.408 2.016 -0.3115 -0.5492 0.3759 4055TIP3 H168739 1.795 1.457 2.033 1.2330 2.7203 -0.8747 4055TIP3 H268740 1.917 1.399 2.102 0.1071 1.8730 0.4804 4056TIP3 OH268741 5.928 4.661 12.773 0.2675 -0.0088 0.4137 4056TIP3 H168742 5.970 4.575 12.774 -1.4417 -1.0523 -2.8662 4056TIP3 H268743 5.835 4.643 12.788 -0.1553 1.2004 -0.5859 4057TIP3 OH268744 1.824 11.356 10.504 0.7048 -0.4943 0.0837 4057TIP3 H168745 1.913 11.374 10.475 0.8536 -0.2537 0.6629 4057TIP3 H268746 1.779 11.440 10.496 0.4458 -0.6843 -0.4891 4058TIP3 OH268747 2.448 2.566 12.076 0.1870 -0.0975 -0.7995 4058TIP3 H168748 2.479 2.592 11.989 -1.1101 1.1023 -0.9411 4058TIP3 H268749 2.468 2.641 12.132 -3.5054 1.4243 -1.1871 4059TIP3 OH268750 5.276 4.764 11.784 -0.5214 -0.1017 0.0486 4059TIP3 H168751 5.270 4.806 11.869 -2.2617 -0.5564 0.1902 4059TIP3 H268752 5.355 4.800 11.745 0.3406 0.0778 1.8658 4060TIP3 OH268753 9.081 1.481 0.102 0.2646 0.1908 0.1633 4060TIP3 H168754 9.102 1.484 0.008 -0.4338 -0.0537 -0.0062 4060TIP3 H268755 8.987 1.467 0.105 0.3775 -0.4950 0.9005 4061TIP3 OH268756 6.097 6.386 1.071 -0.6605 0.0974 -0.4618 4061TIP3 H168757 6.019 6.436 1.046 -0.2499 -0.4329 -3.0860 4061TIP3 H268758 6.077 6.296 1.047 0.0985 -0.3678 0.5555 4062TIP3 OH268759 9.441 6.032 11.707 0.3908 -0.2876 0.6430 4062TIP3 H168760 9.527 5.993 11.692 1.2776 1.3935 1.1523 4062TIP3 H268761 9.398 6.030 11.622 1.5129 0.1794 0.0544 4063TIP3 OH268762 10.540 2.071 12.459 0.0876 -0.0891 -0.4852 4063TIP3 H168763 10.510 2.145 12.406 -0.9140 0.1732 0.3985 4063TIP3 H268764 10.624 2.099 12.494 0.2496 0.1651 -1.0575 4064TIP3 OH268765 0.692 6.501 10.584 -0.4262 -0.2452 0.4148 4064TIP3 H168766 0.638 6.576 10.559 1.3171 0.8739 -0.1836 4064TIP3 H268767 0.729 6.525 10.669 0.5367 -0.1875 -0.0100 4065TIP3 OH268768 0.562 0.899 11.218 -0.7226 -0.4912 -0.1346 4065TIP3 H168769 0.650 0.894 11.182 -1.1155 0.4168 -1.2714 4065TIP3 H268770 0.530 0.809 11.215 -0.2136 -0.6620 -0.6776 4066TIP3 OH268771 5.100 0.502 10.069 0.6994 -0.0853 0.5695 4066TIP3 H168772 5.151 0.582 10.054 -0.1339 0.2963 -0.3573 4066TIP3 H268773 5.025 0.531 10.121 -0.3953 0.0603 -1.0241 4067TIP3 OH268774 8.291 7.187 9.957 0.2874 0.2271 -0.2434 4067TIP3 H168775 8.348 7.260 9.933 1.1097 -0.1531 0.5159 4067TIP3 H268776 8.324 7.113 9.906 0.2200 0.0998 -0.1041 4068TIP3 OH268777 5.894 2.997 9.715 -1.2343 0.4110 -0.6481 4068TIP3 H168778 5.800 3.011 9.718 -1.0708 1.7223 -1.0149 4068TIP3 H268779 5.931 3.085 9.703 -0.0911 -0.3061 -2.9166 4069TIP3 OH268780 9.976 4.691 9.737 -0.2228 -0.6293 -0.1653 4069TIP3 H168781 9.979 4.776 9.691 0.5185 -0.4687 0.1766 4069TIP3 H268782 9.896 4.697 9.790 0.6419 0.5080 1.0790 4070TIP3 OH268783 2.307 5.103 1.362 0.2328 0.1236 0.4521 4070TIP3 H168784 2.345 5.019 1.335 1.4319 0.0590 2.1457 4070TIP3 H268785 2.246 5.126 1.292 0.2392 -1.9187 -0.2899 4071TIP3 OH268786 10.944 3.842 11.105 -0.5145 0.1305 0.7473 4071TIP3 H168787 10.883 3.807 11.169 -1.0672 0.8145 0.6156 4071TIP3 H268788 10.897 3.836 11.022 -0.3030 0.4279 0.6046 4072TIP3 OH268789 6.677 3.641 9.600 0.4770 0.0159 -0.1993 4072TIP3 H168790 6.664 3.695 9.522 0.9911 0.8675 0.3026 4072TIP3 H268791 6.609 3.669 9.661 -0.3167 -1.0727 -0.5394 4073TIP3 OH268792 8.358 2.717 9.917 -0.0730 -0.1158 0.2538 4073TIP3 H168793 8.452 2.738 9.912 -0.4866 1.6663 -1.2626 4073TIP3 H268794 8.322 2.783 9.976 -0.3833 -0.8789 0.9420 4074TIP3 OH268795 6.681 3.324 9.686 0.2069 -0.3384 0.2075 4074TIP3 H168796 6.632 3.277 9.753 0.2262 -1.6402 -0.6495 4074TIP3 H268797 6.649 3.289 9.603 -0.3558 1.7619 -0.5385 4075TIP3 OH268798 10.225 11.357 12.617 -0.2991 0.1357 -0.0363 4075TIP3 H168799 10.302 11.303 12.601 -1.2841 -1.5434 0.6605 4075TIP3 H268800 10.245 11.440 12.574 0.9634 -1.0053 -1.8116 4076TIP3 OH268801 1.059 4.270 11.519 0.4336 0.1900 -0.0157 4076TIP3 H168802 0.995 4.248 11.452 0.5368 0.9387 -0.3654 4076TIP3 H268803 1.094 4.186 11.548 0.9666 -0.1047 -1.4640 4077TIP3 OH268804 2.458 3.349 11.410 -0.3212 0.1333 0.1228 4077TIP3 H168805 2.503 3.278 11.455 0.0312 0.6760 0.6349 4077TIP3 H268806 2.401 3.387 11.477 -0.5991 0.2589 -0.1817 4078TIP3 OH268807 10.855 4.838 11.711 0.1822 0.0175 -0.1981 4078TIP3 H168808 10.852 4.925 11.749 0.5272 -0.6256 1.3846 4078TIP3 H268809 10.947 4.824 11.688 0.4936 -0.6305 1.3396 4079TIP3 OH268810 0.525 7.920 0.949 0.0719 -0.2644 0.5618 4079TIP3 H168811 0.575 7.906 0.869 -0.1610 -1.3721 0.5982 4079TIP3 H268812 0.586 7.961 1.010 0.0773 1.1854 -0.3783 4080TIP3 OH268813 1.646 7.513 10.429 0.8247 -0.4319 0.5217 4080TIP3 H168814 1.695 7.512 10.348 0.1008 -1.6776 0.0588 4080TIP3 H268815 1.648 7.422 10.459 -1.1310 -0.5194 0.5007 4081TIP3 OH268816 5.903 3.801 8.204 0.1136 0.5347 0.0372 4081TIP3 H168817 5.943 3.792 8.290 -0.3821 1.3013 0.3614 4081TIP3 H268818 5.863 3.716 8.186 -2.0259 1.0966 1.7287 4082TIP3 OH268819 1.790 1.409 10.924 -0.0611 0.3062 -0.0741 4082TIP3 H168820 1.751 1.471 10.985 0.8651 2.4682 -1.5827 4082TIP3 H268821 1.870 1.451 10.893 -0.3339 -0.7852 -2.5530 4083TIP3 OH268822 7.386 7.513 11.297 0.1112 0.2341 -0.1494 4083TIP3 H168823 7.441 7.526 11.219 0.6827 1.1487 0.3863 4083TIP3 H268824 7.375 7.601 11.333 -1.1867 -0.0210 0.1202 4084TIP3 OH268825 1.938 7.367 12.279 0.1965 -0.0645 -0.1356 4084TIP3 H168826 1.991 7.371 12.200 1.1457 -0.1538 0.4888 4084TIP3 H268827 1.937 7.275 12.304 0.3899 0.0406 0.2783 4085TIP3 OH268828 6.635 5.668 9.866 1.0503 0.1431 -0.1843 4085TIP3 H168829 6.582 5.747 9.862 1.6851 0.5732 -0.2369 4085TIP3 H268830 6.621 5.634 9.955 0.5042 0.1197 -0.2773 4086TIP3 OH268831 7.374 9.789 12.816 0.3777 0.4988 -0.7650 4086TIP3 H168832 7.297 9.766 12.869 0.6270 2.3533 0.4918 4086TIP3 H268833 7.401 9.706 12.776 -0.1919 -0.8673 1.5217 4087TIP3 OH268834 5.561 5.444 10.056 -0.2992 0.3831 0.7945 4087TIP3 H168835 5.497 5.405 10.116 1.2815 -0.8343 1.8088 4087TIP3 H268836 5.641 5.393 10.072 0.4179 0.5824 -1.7782 4088TIP3 OH268837 9.910 7.370 13.518 0.5367 -0.0505 -0.5829 4088TIP3 H168838 9.825 7.329 13.505 1.0986 -1.1130 -1.1019 4088TIP3 H268839 9.967 7.327 13.454 1.5138 0.4527 -0.0735 4089TIP3 OH268840 9.681 11.360 13.363 -0.3557 -0.3975 0.5870 4089TIP3 H168841 9.588 11.371 13.379 -0.1024 1.2129 1.1367 4089TIP3 H268842 9.719 11.350 13.450 0.0745 -0.1780 0.4302 4090TIP3 OH268843 8.923 7.228 10.550 0.4072 0.3664 0.5805 4090TIP3 H168844 8.931 7.293 10.481 -0.8309 0.5028 0.5311 4090TIP3 H268845 8.829 7.211 10.556 0.4142 0.6976 2.5246 4091TIP3 OH268846 4.008 4.261 0.060 -0.5693 -0.7967 -0.1654 4091TIP3 H168847 4.058 4.203 0.118 -0.0231 0.0759 0.2503 4091TIP3 H268848 3.996 4.341 0.111 0.3665 0.1857 -1.4345 4092TIP3 OH268849 7.676 6.071 11.407 0.0667 0.0463 -0.1119 4092TIP3 H168850 7.736 6.120 11.350 -0.4869 0.9973 0.1036 4092TIP3 H268851 7.727 5.994 11.435 0.7179 0.1437 -1.0012 4093TIP3 OH268852 10.624 6.746 8.342 -0.0120 0.3980 -0.2847 4093TIP3 H168853 10.631 6.657 8.308 -0.0830 0.9633 -1.8797 4093TIP3 H268854 10.713 6.780 8.336 -0.0513 0.5502 -0.0084 4094TIP3 OH268855 5.077 6.568 10.728 0.0012 -0.0481 0.0909 4094TIP3 H168856 5.050 6.487 10.771 -0.9266 0.3056 0.1839 4094TIP3 H268857 5.162 6.588 10.767 -0.3216 -0.3230 0.9555 4095TIP3 OH268858 3.883 7.414 12.382 0.6016 -0.4093 -0.4879 4095TIP3 H168859 3.832 7.334 12.398 -0.6015 0.3994 -0.2068 4095TIP3 H268860 3.933 7.427 12.462 -1.2727 0.6118 0.5574 4096TIP3 OH268861 3.035 6.511 2.493 0.3509 -0.9190 0.3975 4096TIP3 H168862 2.974 6.482 2.425 3.1135 -1.5406 -2.0125 4096TIP3 H268863 3.074 6.591 2.457 1.7782 -1.1770 1.2981 4097TIP3 OH268864 11.030 10.424 10.464 -0.3717 -0.1567 -0.5432 4097TIP3 H168865 10.989 10.491 10.410 -0.4499 -0.4797 -0.8828 4097TIP3 H268866 11.060 10.357 10.402 -0.1625 -0.3651 -0.2206 4098TIP3 OH268867 4.555 5.177 1.049 0.1494 -0.4771 0.2115 4098TIP3 H168868 4.620 5.243 1.074 1.3670 -1.2287 -0.8065 4098TIP3 H268869 4.478 5.227 1.023 0.9082 0.5339 -0.1606 4099TIP3 OH268870 5.247 1.053 9.277 -0.3478 0.5245 0.4510 4099TIP3 H168871 5.239 1.022 9.187 1.4215 -1.3604 0.8812 4099TIP3 H268872 5.274 1.145 9.268 -1.3463 0.7323 -0.8841 4100TIP3 OH268873 5.573 4.321 10.354 0.2223 0.2673 -0.0750 4100TIP3 H168874 5.549 4.289 10.441 -0.9787 0.6798 -0.2329 4100TIP3 H268875 5.655 4.368 10.367 1.1864 -1.4650 0.4384 4101TIP3 OH268876 9.408 7.207 10.972 -0.0310 -0.2577 0.1506 4101TIP3 H168877 9.493 7.162 10.972 0.6783 1.0242 -0.2748 4101TIP3 H268878 9.351 7.152 11.025 0.3762 -2.4252 -1.5180 4102TIP3 OH268879 11.615 9.547 9.567 -0.2216 0.1322 0.5733 4102TIP3 H168880 11.545 9.482 9.559 -0.4924 0.1627 2.2547 4102TIP3 H268881 11.617 9.591 9.483 -1.3322 -0.7589 0.0464 4103TIP3 OH268882 11.139 3.693 11.800 0.2231 1.0148 0.3267 4103TIP3 H168883 11.171 3.641 11.873 -0.5447 -0.7710 -0.5423 4103TIP3 H268884 11.217 3.732 11.761 1.1258 -1.3340 -0.3375 4104TIP3 OH268885 10.903 0.809 11.347 0.2692 0.4440 0.3696 4104TIP3 H168886 10.988 0.766 11.355 -0.7588 -1.4851 1.8032 4104TIP3 H268887 10.920 0.888 11.296 3.0702 0.5457 1.3257 4105TIP3 OH268888 10.042 11.416 13.428 0.0826 -0.4261 0.5735 4105TIP3 H168889 9.982 11.480 13.465 0.5298 0.8027 -0.7329 4105TIP3 H268890 10.121 11.465 13.407 0.6783 -1.5326 0.1201 4106TIP3 OH268891 7.419 8.823 2.974 0.3158 0.1408 0.0265 4106TIP3 H168892 7.366 8.757 3.019 -0.1319 1.2135 1.0974 4106TIP3 H268893 7.355 8.882 2.934 0.6971 0.8388 0.4346 4107TIP3 OH268894 0.621 1.311 11.733 -0.4952 0.5476 0.1919 4107TIP3 H168895 0.604 1.355 11.816 1.2977 3.4268 -0.8535 4107TIP3 H268896 0.542 1.327 11.681 -1.0596 -0.0927 0.8238 4108TIP3 OH268897 11.553 8.572 10.453 0.0392 -0.4914 -0.0122 4108TIP3 H168898 11.552 8.601 10.361 -0.3068 1.5063 0.5612 4108TIP3 H268899 11.517 8.483 10.451 -0.5202 -0.2674 -1.7497 4109TIP3 OH268900 10.016 4.328 8.074 -0.2476 -0.3361 0.4122 4109TIP3 H168901 9.961 4.381 8.132 1.6214 1.3170 0.7830 4109TIP3 H268902 10.040 4.388 8.004 -2.9490 -2.4286 -2.6052 4110TIP3 OH268903 7.865 1.262 11.681 -0.0912 0.0202 0.0750 4110TIP3 H168904 7.960 1.248 11.677 0.0507 1.0640 -0.7536 4110TIP3 H268905 7.845 1.313 11.603 -0.9000 2.2670 1.6585 4111TIP3 OH268906 8.464 1.363 10.977 0.1985 0.2691 -0.1218 4111TIP3 H168907 8.423 1.304 10.915 0.7072 -2.6346 2.0905 4111TIP3 H268908 8.558 1.355 10.960 0.4860 -1.8888 1.9200 4112TIP3 OH268909 1.214 10.783 11.675 -0.4739 -0.2768 0.3969 4112TIP3 H168910 1.121 10.806 11.676 -0.7603 -1.2005 -1.4118 4112TIP3 H268911 1.223 10.721 11.604 1.4865 -0.5041 0.7802 4113TIP3 OH268912 3.641 6.114 1.546 -0.2308 0.3607 -0.5143 4113TIP3 H168913 3.735 6.131 1.542 -0.4516 1.5837 -0.8423 4113TIP3 H268914 3.622 6.068 1.464 -0.2807 2.1483 -1.5648 4114TIP3 OH268915 10.070 10.783 1.514 0.1469 0.7017 -0.0877 4114TIP3 H168916 10.002 10.778 1.447 -0.4979 -1.0592 0.6340 4114TIP3 H268917 10.061 10.871 1.551 -2.3167 0.2556 0.5337 4115TIP3 OH268918 0.383 4.197 11.758 0.9017 0.0039 -0.2571 4115TIP3 H168919 0.386 4.256 11.834 1.0840 -1.2855 0.7825 4115TIP3 H268920 0.474 4.191 11.729 1.0123 -0.4318 0.1751 4116TIP3 OH268921 10.016 2.256 13.056 -0.1980 -0.0490 0.1274 4116TIP3 H168922 9.934 2.301 13.035 -0.6933 -0.9983 -0.0448 4116TIP3 H268923 10.062 2.250 12.973 -0.4872 -0.5292 -0.0062 4117TIP3 OH268924 8.528 6.749 0.588 -0.0972 -0.5559 0.1155 4117TIP3 H168925 8.503 6.842 0.579 0.7954 -0.2413 0.7947 4117TIP3 H268926 8.556 6.741 0.679 0.7376 -1.2717 -0.1967 4118TIP3 OH268927 6.185 6.976 2.012 0.0450 0.4353 0.3396 4118TIP3 H168928 6.090 6.967 2.022 -0.0393 -1.0354 -1.3227 4118TIP3 H268929 6.196 7.064 1.974 -0.9031 -0.2373 -1.6412 4119TIP3 OH268930 6.519 7.692 10.942 0.4039 -0.3771 -0.8963 4119TIP3 H168931 6.448 7.629 10.930 1.3953 -1.3718 -1.8600 4119TIP3 H268932 6.511 7.752 10.868 0.5414 -0.4733 -0.9907 4120TIP3 OH268933 4.616 2.438 13.519 -0.1342 -0.0175 0.3836 4120TIP3 H168934 4.624 2.426 13.613 1.0374 0.7057 0.3926 4120TIP3 H268935 4.668 2.516 13.499 -0.5300 -0.0309 -0.8306 4121TIP3 OH268936 7.885 0.039 11.588 -0.1878 0.4674 0.0196 4121TIP3 H168937 7.978 0.020 11.580 -0.3261 0.1322 -0.9817 4121TIP3 H268938 7.853 0.036 11.498 -1.1215 0.8175 0.3310 4122TIP3 OH268939 8.968 6.012 9.745 -0.1212 -0.6738 0.0494 4122TIP3 H168940 8.879 6.040 9.765 0.3926 0.3548 1.0038 4122TIP3 H268941 8.958 5.955 9.669 -1.6578 -1.0734 0.5063 4123TIP3 OH268942 10.739 8.511 10.271 0.9663 -0.5008 0.3838 4123TIP3 H168943 10.688 8.435 10.243 0.9936 -1.3119 2.4236 4123TIP3 H268944 10.779 8.485 10.354 1.6142 1.4770 0.7527 4124TIP3 OH268945 7.362 7.203 10.311 -0.3235 -0.1046 0.0123 4124TIP3 H168946 7.388 7.277 10.255 0.9151 -1.1989 -0.9329 4124TIP3 H268947 7.267 7.211 10.318 -0.2712 1.3163 -0.4329 4125TIP3 OH268948 9.769 3.450 0.056 -0.2984 -0.2867 0.1141 4125TIP3 H168949 9.772 3.355 0.070 -0.9019 -0.1996 0.9376 4125TIP3 H268950 9.800 3.462 -0.034 -0.4036 -1.2780 -0.0697 4126TIP3 OH268951 3.956 1.733 3.769 -0.5816 -0.0927 -0.1112 4126TIP3 H168952 3.958 1.653 3.821 -0.4930 0.3443 0.5764 4126TIP3 H268953 3.864 1.757 3.764 -0.7574 -0.9795 -1.5027 4127TIP3 OH268954 9.251 0.102 11.355 -0.0049 -0.1481 -0.0968 4127TIP3 H168955 9.260 0.097 11.260 -0.4198 1.2124 -0.2190 4127TIP3 H268956 9.226 0.013 11.381 1.3869 -0.8747 -1.1010 4128TIP3 OH268957 1.571 2.707 9.742 -0.1259 0.0691 -0.4433 4128TIP3 H168958 1.539 2.674 9.658 1.9688 -1.1977 -0.8257 4128TIP3 H268959 1.609 2.792 9.721 0.8360 -0.4586 -0.9105 4129TIP3 OH268960 8.057 6.341 10.436 0.2881 -0.2973 0.6007 4129TIP3 H168961 8.078 6.333 10.530 2.3447 0.5236 0.2645 4129TIP3 H268962 8.070 6.252 10.401 2.4051 -0.0494 0.6158 4130TIP3 OH268963 6.299 0.639 3.579 -0.0384 -0.3122 -0.2808 4130TIP3 H168964 6.258 0.654 3.494 -1.6345 0.3299 0.5641 4130TIP3 H268965 6.229 0.604 3.634 0.6685 0.3036 1.0631 4131TIP3 OH268966 4.403 2.361 9.189 -0.3557 0.2662 0.6620 4131TIP3 H168967 4.346 2.283 9.192 -2.3630 1.6796 1.8848 4131TIP3 H268968 4.480 2.332 9.140 -0.7869 -2.6307 1.4736 4132TIP3 OH268969 10.321 7.239 0.402 -0.2757 0.3231 0.1789 4132TIP3 H168970 10.358 7.153 0.383 -1.2886 -0.3478 1.0881 4132TIP3 H268971 10.265 7.259 0.328 0.2074 0.3496 -0.1822 4133TIP3 OH268972 6.462 1.142 10.202 -0.5033 0.0079 0.3382 4133TIP3 H168973 6.415 1.225 10.208 0.8536 0.9525 -1.1610 4133TIP3 H268974 6.489 1.136 10.110 -3.0699 -3.5805 -0.4147 4134TIP3 OH268975 3.307 10.149 9.061 -0.0687 -0.2935 -0.2881 4134TIP3 H168976 3.365 10.074 9.071 0.9320 0.7660 3.2605 4134TIP3 H268977 3.351 10.204 8.996 1.0357 -1.1231 -0.2829 4135TIP3 OH268978 3.140 2.813 12.816 0.2413 -0.1118 -0.2656 4135TIP3 H168979 3.120 2.774 12.731 -1.1130 1.4755 -0.7496 4135TIP3 H268980 3.171 2.902 12.795 1.6807 -0.3156 0.8383 4136TIP3 OH268981 10.230 3.590 10.582 0.7740 -0.3638 0.0389 4136TIP3 H168982 10.260 3.591 10.491 -0.4269 -1.5075 -0.4004 4136TIP3 H268983 10.296 3.641 10.630 1.4403 0.2229 -1.4553 4137TIP3 OH268984 8.988 7.901 11.347 -0.0740 0.1939 -0.1685 4137TIP3 H168985 9.049 7.940 11.410 -0.4127 0.1476 0.1981 4137TIP3 H268986 8.901 7.919 11.385 -0.3486 1.2462 -1.2322 4138TIP3 OH268987 7.495 7.174 10.734 -0.4363 0.4557 -0.1230 4138TIP3 H168988 7.401 7.186 10.721 -0.6223 0.8236 1.3488 4138TIP3 H268989 7.503 7.088 10.775 -0.3032 1.0765 1.2082 4139TIP3 OH268990 6.003 0.040 2.502 0.5570 0.4559 -0.1805 4139TIP3 H168991 6.075 0.061 2.561 0.2873 -1.2367 0.8274 4139TIP3 H268992 5.929 0.020 2.561 0.5289 -2.1935 -0.9853 4140TIP3 OH268993 8.862 9.593 8.973 -0.3016 -0.4560 0.2853 4140TIP3 H168994 8.824 9.681 8.980 -1.2106 -0.8909 0.9770 4140TIP3 H268995 8.949 9.601 9.011 -1.2366 -0.3516 2.5194 4141TIP3 OH268996 5.371 2.930 9.061 -0.2814 -0.1265 -0.2672 4141TIP3 H168997 5.346 3.002 9.119 -4.8971 -1.0261 -0.8077 4141TIP3 H268998 5.376 2.971 8.974 -0.2575 -0.0159 -0.2136 4142TIP3 OH268999 8.379 0.844 12.995 -0.0521 -0.8196 -0.5980 4142TIP3 H169000 8.368 0.761 13.042 0.0413 0.2664 1.4284 4142TIP3 H269001 8.329 0.907 13.045 -0.7874 0.2432 -2.5620 4143TIP3 OH269002 10.266 7.338 10.021 0.1644 0.3967 -0.2776 4143TIP3 H169003 10.289 7.282 9.947 -1.4100 -0.7534 0.0441 4143TIP3 H269004 10.343 7.393 10.035 1.3954 -1.0097 -1.2506 4144TIP3 OH269005 5.304 11.155 9.330 0.3446 0.2503 0.0038 4144TIP3 H169006 5.267 11.096 9.396 -1.1986 0.2927 -0.7770 4144TIP3 H269007 5.323 11.098 9.255 0.8984 0.4071 0.0202 4145TIP3 OH269008 2.780 1.876 10.826 0.4797 -0.0096 0.1218 4145TIP3 H169009 2.756 1.934 10.754 -1.7706 0.0172 0.8218 4145TIP3 H269010 2.775 1.788 10.790 -1.8140 -0.0747 0.4709 4146TIP3 OH269011 4.629 5.161 0.758 -0.3037 -0.5694 -0.1892 4146TIP3 H169012 4.605 5.106 0.832 0.4568 0.4407 0.8457 4146TIP3 H269013 4.601 5.249 0.782 -4.0214 -0.7582 -2.9645 4147TIP3 OH269014 9.028 0.513 0.147 -0.0028 0.2374 0.1516 4147TIP3 H169015 9.079 0.456 0.090 0.5596 0.6114 0.2769 4147TIP3 H269016 8.978 0.569 0.088 0.8061 0.8276 0.0188 4148TIP3 OH269017 5.053 8.807 11.672 -0.1749 -0.2017 0.3112 4148TIP3 H169018 5.045 8.826 11.579 -0.4178 0.9579 0.5527 4148TIP3 H269019 5.144 8.777 11.683 -0.8474 -2.8343 -0.6748 4149TIP3 OH269020 4.149 5.533 9.554 -0.0355 0.2092 -0.5279 4149TIP3 H169021 4.245 5.532 9.547 -0.1073 1.0484 -1.9544 4149TIP3 H269022 4.121 5.451 9.513 0.0447 0.1744 -0.5136 4150TIP3 OH269023 9.411 5.182 8.416 0.1752 0.4108 -0.2364 4150TIP3 H169024 9.495 5.140 8.435 -0.4075 -0.1264 1.3620 4150TIP3 H269025 9.370 5.125 8.351 0.7441 0.3120 -0.5205 4151TIP3 OH269026 10.492 7.725 10.400 0.3024 0.5057 0.0596 4151TIP3 H169027 10.421 7.781 10.368 -1.3882 -2.1652 -1.1908 4151TIP3 H269028 10.551 7.716 10.325 -0.3127 -0.6749 -0.2995 4152TIP3 OH269029 1.080 5.340 12.459 0.1664 -0.1913 -0.1663 4152TIP3 H169030 1.166 5.301 12.441 1.2219 1.7332 0.4119 4152TIP3 H269031 1.051 5.299 12.541 0.6482 -0.6870 -0.2447 4153TIP3 OH269032 9.271 7.169 9.793 -0.4568 0.2505 0.0364 4153TIP3 H169033 9.316 7.253 9.808 -1.3994 0.8006 -0.0986 4153TIP3 H269034 9.300 7.114 9.865 -0.2090 0.8677 0.4224 4154TIP3 OH269035 8.674 2.083 10.834 0.0016 -0.4429 0.6851 4154TIP3 H169036 8.630 2.049 10.756 -0.2972 -1.2545 1.1873 4154TIP3 H269037 8.632 2.167 10.851 0.3569 -0.0667 -0.2623 4155TIP3 OH269038 4.044 8.357 11.538 -0.2493 -0.2127 -0.6038 4155TIP3 H169039 4.122 8.302 11.538 0.0495 0.2052 -0.8555 4155TIP3 H269040 4.071 8.438 11.581 -0.1566 0.4601 -1.8835 4156TIP3 OH269041 0.592 5.509 0.265 0.6203 -0.2613 0.3471 4156TIP3 H169042 0.682 5.515 0.297 1.0686 -2.8345 -0.1650 4156TIP3 H269043 0.572 5.415 0.266 -1.6048 0.1120 -0.7961 4157TIP3 OH269044 6.537 10.124 10.829 0.4648 0.3579 0.1498 4157TIP3 H169045 6.463 10.185 10.823 -0.0630 -0.2999 -0.2091 4157TIP3 H269046 6.597 10.153 10.760 0.4674 0.7883 0.3280 4158TIP3 OH269047 6.115 5.209 11.168 -0.2586 0.2426 0.1174 4158TIP3 H169048 6.187 5.267 11.192 1.5488 -1.5327 -0.7289 4158TIP3 H269049 6.058 5.264 11.114 1.7948 1.0609 -1.3457 4159TIP3 OH269050 9.946 9.726 9.316 0.0569 0.5605 0.0963 4159TIP3 H169051 9.876 9.665 9.337 -0.2963 0.6400 -0.8316 4159TIP3 H269052 10.003 9.725 9.393 -0.8207 0.3029 0.7465 4160TIP3 OH269053 5.073 9.333 12.861 0.1563 0.2841 -0.0200 4160TIP3 H169054 5.027 9.260 12.820 -0.1652 0.3138 0.2887 4160TIP3 H269055 5.075 9.311 12.954 -2.3928 1.9422 0.5362 4161TIP3 OH269056 2.376 0.789 13.095 -0.0851 -0.5537 0.0145 4161TIP3 H169057 2.441 0.720 13.101 1.1977 0.5391 -0.7246 4161TIP3 H269058 2.424 0.869 13.119 -1.1413 0.2809 -0.5709 4162TIP3 OH269059 10.434 0.471 12.133 -0.3262 0.3417 -0.6310 4162TIP3 H169060 10.526 0.444 12.136 -0.4615 -0.0829 0.0179 4162TIP3 H269061 10.434 0.560 12.167 -0.2081 0.1755 -0.1854 4163TIP3 OH269062 8.793 5.479 9.895 0.1177 -0.4058 -0.2049 4163TIP3 H169063 8.719 5.534 9.922 -0.4398 -0.7269 -1.0354 4163TIP3 H269064 8.866 5.508 9.949 -0.3094 0.7675 -0.2421 4164TIP3 OH269065 0.412 3.554 8.731 0.1960 -0.2207 -0.0495 4164TIP3 H169066 0.433 3.555 8.824 -1.5208 2.7930 0.4434 4164TIP3 H269067 0.331 3.604 8.724 -0.5465 -1.5756 -3.0445 4165TIP3 OH269068 5.449 3.619 10.926 0.6446 0.2942 0.1839 4165TIP3 H169069 5.442 3.710 10.900 -1.4419 0.4293 1.0445 4165TIP3 H269070 5.494 3.621 11.010 0.8066 0.5041 0.0916 4166TIP3 OH269071 7.700 3.768 11.714 -0.4348 -0.7616 -0.2824 4166TIP3 H169072 7.709 3.857 11.747 -0.1778 -0.3818 -1.3452 4166TIP3 H269073 7.607 3.760 11.694 -0.7181 -1.2133 1.0835 4167TIP3 OH269074 3.492 4.739 12.776 -0.2086 0.0030 0.6530 4167TIP3 H169075 3.452 4.682 12.841 -0.4869 0.9571 1.3427 4167TIP3 H269076 3.586 4.719 12.781 -0.1906 0.3004 1.5828 4168TIP3 OH269077 7.754 4.344 11.808 0.7355 0.0549 -0.4619 4168TIP3 H169078 7.828 4.283 11.802 0.3134 -0.3710 -1.5210 4168TIP3 H269079 7.682 4.300 11.764 0.3688 1.2279 -1.0925 4169TIP3 OH269080 8.930 4.753 12.750 0.4900 0.0031 -0.5611 4169TIP3 H169081 9.023 4.733 12.760 1.4511 3.7145 -0.7470 4169TIP3 H269082 8.887 4.667 12.748 3.8171 -1.8320 -0.0419 4170TIP3 OH269083 7.627 2.844 2.882 0.2701 -0.4332 0.2557 4170TIP3 H169084 7.641 2.857 2.976 0.2575 -1.5513 0.4321 4170TIP3 H269085 7.703 2.885 2.840 -0.2163 0.9441 0.6787 4171TIP3 OH269086 7.661 3.319 9.585 -0.1690 -0.0743 0.8205 4171TIP3 H169087 7.592 3.300 9.649 -0.1912 0.2031 0.8822 4171TIP3 H269088 7.624 3.389 9.530 -0.8823 -1.5803 -0.6965 4172TIP3 OH269089 1.128 9.902 13.387 -0.0807 0.2107 0.7473 4172TIP3 H169090 1.140 9.856 13.304 2.0879 -1.6389 1.9560 4172TIP3 H269091 1.077 9.980 13.365 -0.7184 -0.8950 -2.0556 4173TIP3 OH269092 7.081 9.271 11.708 0.0449 -0.8799 -0.2819 4173TIP3 H169093 7.169 9.282 11.672 0.3006 4.0305 1.1226 4173TIP3 H269094 7.095 9.248 11.800 0.0502 1.0842 0.2600 4174TIP3 OH269095 5.841 4.907 4.903 -0.4725 -0.3729 0.3129 4174TIP3 H169096 5.801 4.954 4.976 3.3079 4.3824 -0.2244 4174TIP3 H269097 5.899 4.843 4.945 0.2066 0.9753 1.5357 4175TIP3 OH269098 9.483 10.362 11.030 0.5539 -0.2113 0.3351 4175TIP3 H169099 9.517 10.396 10.948 0.2625 0.7065 0.5891 4175TIP3 H269100 9.532 10.280 11.044 0.0299 -0.8025 -1.1443 4176TIP3 OH269101 1.784 5.095 11.946 0.5530 0.6220 -0.3014 4176TIP3 H169102 1.803 5.174 11.997 0.6375 0.4981 -0.1389 4176TIP3 H269103 1.754 5.127 11.861 -2.2554 0.9234 0.6987 4177TIP3 OH269104 10.829 4.642 11.318 -0.0012 0.5414 0.0435 4177TIP3 H169105 10.883 4.563 11.307 -1.4087 -0.3743 -0.6705 4177TIP3 H269106 10.849 4.695 11.240 -2.7703 -1.5090 -2.2749 4178TIP3 OH269107 1.483 8.788 11.210 -0.2664 0.1198 -0.0616 4178TIP3 H169108 1.566 8.741 11.200 0.7754 2.1531 -1.9349 4178TIP3 H269109 1.493 8.839 11.290 -0.5757 -1.2021 0.8402 4179TIP3 OH269110 0.623 10.642 10.726 -0.1883 0.1125 -0.4112 4179TIP3 H169111 0.598 10.611 10.639 1.4260 1.9465 -1.6253 4179TIP3 H269112 0.717 10.661 10.718 0.1267 -0.2314 1.9229 4180TIP3 OH269113 6.980 9.033 9.511 0.4629 0.4128 -0.1565 4180TIP3 H169114 6.954 8.975 9.583 1.8250 -0.3879 -0.2603 4180TIP3 H269115 6.987 9.119 9.552 -1.2634 0.4690 0.0796 4181TIP3 OH269116 9.978 8.863 0.406 -0.7359 -0.3237 0.7018 4181TIP3 H169117 10.027 8.852 0.488 -0.8412 -1.6062 0.6236 4181TIP3 H269118 9.897 8.906 0.433 -0.4380 -0.0264 1.1498 4182TIP3 OH269119 2.708 0.962 11.710 -0.0793 0.3381 -0.0552 4182TIP3 H169120 2.678 0.973 11.800 0.8431 1.0889 0.1792 4182TIP3 H269121 2.652 0.894 11.674 -0.3885 -0.0532 1.1221 4183TIP3 OH269122 8.807 2.638 0.081 0.0587 0.1983 -0.2025 4183TIP3 H169123 8.812 2.547 0.050 -0.4366 -0.2656 1.0054 4183TIP3 H269124 8.714 2.653 0.097 0.2080 0.6943 0.2430 4184TIP3 OH269125 9.414 2.673 11.123 -0.0348 0.0696 -0.4421 4184TIP3 H169126 9.477 2.649 11.191 0.5731 -0.7003 -1.2586 4184TIP3 H269127 9.423 2.768 11.115 0.8694 -0.0085 -0.4055 4185TIP3 OH269128 5.230 5.403 13.431 -0.1084 -0.3859 0.1602 4185TIP3 H169129 5.172 5.330 13.411 -0.8489 -0.0654 1.0909 4185TIP3 H269130 5.218 5.463 13.357 -0.3231 -0.7010 -0.0633 4186TIP3 OH269131 3.759 3.278 11.051 0.0144 0.6171 0.2245 4186TIP3 H169132 3.678 3.266 11.101 -0.6130 1.9590 -0.4199 4186TIP3 H269133 3.732 3.328 10.974 1.4045 0.7377 -0.2023 4187TIP3 OH269134 1.975 1.149 10.997 0.0570 0.2224 -0.1303 4187TIP3 H169135 1.887 1.187 10.996 -0.3601 -0.7384 -0.7432 4187TIP3 H269136 2.016 1.179 10.916 -0.1899 -0.4319 -0.5013 4188TIP3 OH269137 8.151 11.163 2.135 -0.0195 0.2358 0.5654 4188TIP3 H169138 8.111 11.157 2.222 0.5836 0.8154 0.8959 4188TIP3 H269139 8.141 11.075 2.098 0.1034 -0.1465 1.4015 4189TIP3 OH269140 9.643 2.810 9.716 0.5156 -0.1844 -0.1004 4189TIP3 H169141 9.676 2.786 9.803 0.8295 -0.3908 -0.2709 4189TIP3 H269142 9.656 2.905 9.711 -0.0515 -0.0806 0.3007 4190TIP3 OH269143 9.648 3.329 11.223 0.0349 0.0158 0.0528 4190TIP3 H169144 9.579 3.274 11.260 -0.6995 -1.0955 -2.6829 4190TIP3 H269145 9.724 3.314 11.279 -0.9865 -1.4737 1.1138 4191TIP3 OH269146 3.243 2.926 9.792 0.2737 -0.0501 -0.2189 4191TIP3 H169147 3.278 3.006 9.752 -0.1737 -0.2835 -1.1048 4191TIP3 H269148 3.200 2.880 9.720 0.8846 -1.3069 0.1861 4192TIP3 OH269149 9.162 6.174 9.680 0.4275 -0.3951 0.1048 4192TIP3 H169150 9.101 6.109 9.714 -0.1652 -0.7464 -1.5320 4192TIP3 H269151 9.185 6.142 9.592 0.9804 1.0346 -0.2994 4193TIP3 OH269152 7.027 6.567 11.429 -0.5941 0.2891 -0.1254 4193TIP3 H169153 7.021 6.646 11.375 -2.5265 1.2726 1.3725 4193TIP3 H269154 7.121 6.548 11.434 -0.1399 2.0267 -1.1792 4194TIP3 OH269155 6.759 0.766 9.865 0.1531 0.5052 0.9728 4194TIP3 H169156 6.759 0.838 9.928 0.7881 0.8938 0.5331 4194TIP3 H269157 6.757 0.687 9.920 2.0025 0.8033 1.5448 4195TIP3 OH269158 9.662 5.736 7.773 -0.1981 0.1380 0.0794 4195TIP3 H169159 9.731 5.740 7.706 -2.6354 1.1273 -2.5461 4195TIP3 H269160 9.643 5.827 7.793 0.0240 -0.1423 1.7022 4196TIP3 OH269161 1.789 8.090 12.088 -0.4050 -0.9584 0.1426 4196TIP3 H169162 1.809 8.183 12.091 -2.1892 -0.4889 -1.2223 4196TIP3 H269163 1.872 8.048 12.065 0.6098 0.1650 1.5531 4197TIP3 OH269164 9.259 0.793 8.718 0.0033 -0.3498 -0.4883 4197TIP3 H169165 9.255 0.889 8.726 -0.5654 -0.4491 0.4953 4197TIP3 H269166 9.253 0.777 8.624 0.2235 0.5856 -0.6747 4198TIP3 OH269167 0.620 5.133 10.037 -0.7262 -0.4499 -0.4298 4198TIP3 H169168 0.584 5.054 10.076 -1.9629 1.1324 1.9193 4198TIP3 H269169 0.544 5.191 10.026 0.3897 1.1455 -0.1249 4199TIP3 OH269170 9.105 2.902 11.173 0.3069 0.2009 0.1143 4199TIP3 H169171 9.137 2.908 11.083 2.6426 0.5597 0.8980 4199TIP3 H269172 9.017 2.941 11.170 -0.1674 -0.8782 -2.1942 4200TIP3 OH269173 4.701 0.877 9.735 0.3927 -0.3409 -0.4211 4200TIP3 H169174 4.716 0.796 9.686 0.3903 -0.1039 -0.8202 4200TIP3 H269175 4.640 0.852 9.804 0.2949 -0.6547 -0.6177 4201TIP3 OH269176 8.878 0.896 12.915 0.2463 0.1064 -0.5437 4201TIP3 H169177 8.828 0.823 12.950 1.1722 0.2078 1.1293 4201TIP3 H269178 8.854 0.901 12.823 -0.5787 -1.6691 -0.4563 4202TIP3 OH269179 10.528 1.862 0.318 0.9991 0.1307 -0.5776 4202TIP3 H169180 10.492 1.820 0.240 1.7374 -0.9224 -0.3700 4202TIP3 H269181 10.553 1.950 0.289 0.8014 -0.0737 -1.3892 4203TIP3 OH269182 4.304 2.300 0.692 -0.9730 -0.1358 0.1105 4203TIP3 H169183 4.340 2.237 0.755 0.0490 0.6413 0.3209 4203TIP3 H269184 4.211 2.278 0.688 -0.4288 -2.7154 -1.0178 4204TIP3 OH269185 9.690 5.316 8.063 -0.3253 0.2028 -0.2886 4204TIP3 H169186 9.620 5.254 8.079 0.2124 -0.5359 -0.7510 4204TIP3 H269187 9.768 5.276 8.100 0.6717 -0.8908 -3.2226 4205TIP3 OH269188 0.522 0.268 3.005 0.3611 0.1292 0.2555 4205TIP3 H169189 0.605 0.244 3.047 -0.0222 1.5439 1.9101 4205TIP3 H269190 0.501 0.193 2.949 2.6716 -0.3215 -0.1082 4206TIP3 OH269191 7.039 1.039 9.796 0.7974 -0.0396 -0.4694 4206TIP3 H169192 7.088 1.104 9.848 -0.8167 0.3919 0.5774 4206TIP3 H269193 6.972 1.091 9.751 -0.5113 -0.9732 0.3735 4207TIP3 OH269194 1.144 7.167 11.028 0.4774 -0.0910 -0.2540 4207TIP3 H169195 1.087 7.214 10.967 -0.1259 0.8449 0.9972 4207TIP3 H269196 1.202 7.234 11.064 0.1087 -0.4313 1.0041 4208TIP3 OH269197 8.273 2.753 10.430 -0.6454 0.9099 0.4197 4208TIP3 H169198 8.235 2.695 10.497 1.0170 -2.4547 -1.2691 4208TIP3 H269199 8.367 2.745 10.442 -0.3355 2.8899 -0.3069 4209TIP3 OH269200 11.443 10.435 12.206 0.4064 -0.0223 0.3236 4209TIP3 H169201 11.392 10.354 12.211 -0.6382 0.6968 2.6273 4209TIP3 H269202 11.419 10.472 12.121 -1.0631 -0.9056 0.3021 4210TIP3 OH269203 2.242 2.339 11.965 0.2791 0.2176 0.1973 4210TIP3 H169204 2.312 2.359 12.026 -0.6776 0.5223 1.2226 4210TIP3 H269205 2.169 2.394 11.993 -0.6802 -0.8005 -0.2407 4211TIP3 OH269206 9.267 6.694 11.489 0.2422 -0.7856 -0.1568 4211TIP3 H169207 9.295 6.780 11.458 -1.4220 -0.6432 -1.3757 4211TIP3 H269208 9.225 6.712 11.574 -1.2030 -0.1708 -0.9628 4212TIP3 OH269209 9.014 7.715 3.100 -0.1020 -0.0308 -0.0265 4212TIP3 H169210 8.943 7.673 3.149 0.6953 -0.7865 0.5156 4212TIP3 H269211 9.082 7.648 3.095 -0.0009 0.1501 -1.8583 4213TIP3 OH269212 6.507 4.561 9.727 0.0843 -0.0832 0.5749 4213TIP3 H169213 6.577 4.513 9.684 0.6122 -0.0538 1.3857 4213TIP3 H269214 6.550 4.636 9.768 -0.4047 -0.0767 1.1022 4214TIP3 OH269215 9.952 9.246 13.168 -0.4297 0.5797 0.1710 4214TIP3 H169216 9.960 9.273 13.259 0.2367 1.3494 -0.1009 4214TIP3 H269217 10.034 9.200 13.149 -1.1947 -0.9447 0.3809 4215TIP3 OH269218 0.216 4.643 12.382 0.0236 -0.4860 0.1127 4215TIP3 H169219 0.262 4.631 12.465 1.1392 -0.6675 -0.5146 4215TIP3 H269220 0.151 4.710 12.400 -0.2565 -1.0531 1.3327 4216TIP3 OH269221 2.885 3.822 10.071 0.7504 0.2629 -0.4271 4216TIP3 H169222 2.861 3.846 9.981 2.6162 -2.2015 -1.7033 4216TIP3 H269223 2.804 3.785 10.108 -0.2251 1.9399 -0.7850 4217TIP3 OH269224 9.849 4.100 10.682 -0.1543 0.0390 -0.1275 4217TIP3 H169225 9.857 4.196 10.687 -1.2652 0.0935 1.7495 4217TIP3 H269226 9.923 4.067 10.733 -0.1917 -0.0654 -0.1404 4218TIP3 OH269227 3.032 4.179 2.313 -0.4476 -0.1232 1.0726 4218TIP3 H169228 2.987 4.203 2.232 -1.4124 0.1940 1.6857 4218TIP3 H269229 3.068 4.092 2.296 0.6484 0.5333 -0.2014 4219TIP3 OH269230 4.123 2.174 11.846 0.7546 0.4409 -0.7645 4219TIP3 H169231 4.195 2.130 11.801 -0.1730 -1.4718 -0.4944 4219TIP3 H269232 4.049 2.115 11.835 -0.4545 1.7426 0.0719 4220TIP3 OH269233 5.854 0.855 11.427 -0.5973 0.1575 -0.2214 4220TIP3 H169234 5.827 0.946 11.437 0.0598 0.2394 1.0455 4220TIP3 H269235 5.908 0.854 11.348 0.7715 1.2197 0.6616 4221TIP3 OH269236 1.916 6.315 11.887 -0.0473 -0.1150 -0.0516 4221TIP3 H169237 1.911 6.408 11.867 -3.2704 0.3654 2.2044 4221TIP3 H269238 1.870 6.306 11.970 0.6042 -3.6943 0.0895 4222TIP3 OH269239 7.846 5.083 8.325 0.0877 0.5034 0.4799 4222TIP3 H169240 7.909 5.012 8.315 -0.6634 -0.0084 -1.0616 4222TIP3 H269241 7.897 5.163 8.314 0.5433 0.1075 -0.3872 4223TIP3 OH269242 11.435 7.897 12.835 0.7877 -0.1190 -0.3390 4223TIP3 H169243 11.388 7.859 12.761 -1.4011 1.0098 0.3664 4223TIP3 H269244 11.522 7.916 12.802 -0.2959 0.9172 -2.8237 4224TIP3 OH269245 7.260 10.756 0.193 -0.0132 -0.0648 -0.3993 4224TIP3 H169246 7.346 10.796 0.184 0.1841 0.1382 1.9004 4224TIP3 H269247 7.215 10.777 0.111 0.9565 2.7166 -0.3271 4225TIP3 OH269248 2.608 4.591 12.908 -0.1406 0.0305 0.2994 4225TIP3 H169249 2.613 4.676 12.865 -0.3884 0.3867 0.9686 4225TIP3 H269250 2.586 4.610 12.999 -2.3899 -0.8198 0.0066 4226TIP3 OH269251 7.942 6.472 9.400 -0.0247 0.1075 -0.4144 4226TIP3 H169252 7.934 6.416 9.322 0.3446 0.8278 -0.9824 4226TIP3 H269253 7.948 6.561 9.365 0.0315 0.4519 0.4479 4227TIP3 OH269254 1.478 1.530 0.701 0.5622 0.0455 0.1996 4227TIP3 H169255 1.544 1.479 0.747 0.0662 -1.7043 -0.9481 4227TIP3 H269256 1.410 1.544 0.767 0.5574 -1.0794 0.4593 4228TIP3 OH269257 5.716 9.564 11.127 -0.0679 0.0351 -0.0264 4228TIP3 H169258 5.680 9.535 11.043 0.3568 -1.3450 0.2413 4228TIP3 H269259 5.810 9.565 11.113 -0.0276 0.3619 0.2718 4229TIP3 OH269260 5.336 4.945 10.963 0.5496 -0.0002 0.0321 4229TIP3 H169261 5.340 4.850 10.950 1.4998 0.2438 -1.8551 4229TIP3 H269262 5.374 4.959 11.050 -0.0245 -1.3714 0.5281 4230TIP3 OH269263 10.135 3.971 0.272 -0.5802 -0.5535 0.0199 4230TIP3 H169264 10.181 3.889 0.292 0.1687 -0.0794 0.2818 4230TIP3 H269265 10.196 4.040 0.299 -0.5302 0.1144 -1.6761 4231TIP3 OH269266 2.170 8.405 0.597 0.5060 -0.3903 0.3061 4231TIP3 H169267 2.233 8.334 0.611 0.4676 -0.5500 -0.3078 4231TIP3 H269268 2.197 8.474 0.658 1.5857 -0.2492 -0.3239 4232TIP3 OH269269 1.671 9.630 9.577 0.2331 -0.1742 0.4700 4232TIP3 H169270 1.739 9.698 9.577 1.4286 -1.3019 2.0020 4232TIP3 H269271 1.716 9.551 9.546 -0.8137 -0.5864 -0.0438 4233TIP3 OH269272 9.803 3.078 9.192 -0.2566 -0.3813 0.1806 4233TIP3 H169273 9.871 3.028 9.236 0.4102 1.4065 1.2810 4233TIP3 H269274 9.811 3.053 9.100 -0.0541 -2.3538 0.6982 4234TIP3 OH269275 2.790 0.910 9.826 0.2942 -0.6403 -0.1596 4234TIP3 H169276 2.720 0.846 9.812 -0.0614 -0.2260 -0.2946 4234TIP3 H269277 2.761 0.988 9.778 -1.0180 0.8774 2.8239 4235TIP3 OH269278 7.879 4.237 8.206 -0.0066 0.2418 0.1704 4235TIP3 H169279 7.830 4.204 8.281 0.5041 -0.2850 0.2881 4235TIP3 H269280 7.833 4.316 8.179 -0.5641 0.0843 0.6434 4236TIP3 OH269281 2.674 4.177 9.364 -0.0145 0.0730 -0.2700 4236TIP3 H169282 2.636 4.263 9.382 -0.4344 -0.3237 0.7938 4236TIP3 H269283 2.650 4.160 9.273 0.9987 1.5382 -0.8487 4237TIP3 OH269284 11.000 2.580 9.122 -0.4834 -0.3369 -0.1220 4237TIP3 H169285 11.039 2.666 9.109 -0.0017 -0.5822 -0.3114 4237TIP3 H269286 10.906 2.596 9.119 -0.4078 0.2537 0.2889 4238TIP3 OH269287 1.707 5.951 11.077 0.1749 -0.0282 0.1563 4238TIP3 H169288 1.634 5.922 11.132 0.5715 -0.1607 0.6166 4238TIP3 H269289 1.700 6.047 11.076 0.8910 0.0461 1.4475 4239TIP3 OH269290 1.011 4.053 10.464 -0.0964 -0.4121 0.4275 4239TIP3 H169291 1.047 3.966 10.485 -0.9318 -0.4793 1.6874 4239TIP3 H269292 1.028 4.106 10.542 0.3429 0.5450 -0.3062 4240TIP3 OH269293 8.819 10.565 1.111 -0.4400 -0.8579 0.4554 4240TIP3 H169294 8.809 10.657 1.089 -0.0663 -0.5872 1.3672 4240TIP3 H269295 8.747 10.521 1.066 1.4528 -0.6694 -3.0813 4241TIP3 OH269296 9.509 6.159 9.376 -0.4162 0.1849 0.0751 4241TIP3 H169297 9.494 6.126 9.465 -0.9794 -0.1844 -0.1553 4241TIP3 H269298 9.430 6.136 9.328 1.0661 -2.3986 -1.3518 4242TIP3 OH269299 7.990 10.858 9.813 0.0174 -0.2549 -0.2845 4242TIP3 H169300 8.022 10.770 9.792 1.9452 0.6186 -1.3144 4242TIP3 H269301 7.933 10.881 9.739 0.7907 -0.0566 -0.8336 4243TIP3 OH269302 9.373 5.797 10.429 0.1463 0.8696 -0.1286 4243TIP3 H169303 9.446 5.746 10.464 -1.2733 -1.6097 -0.4756 4243TIP3 H269304 9.388 5.799 10.334 -1.1988 -1.5257 -0.4750 4244TIP3 OH269305 2.859 7.631 8.755 -0.5131 0.1088 0.2385 4244TIP3 H169306 2.823 7.544 8.733 -0.3462 0.9095 -3.8472 4244TIP3 H269307 2.953 7.616 8.766 -0.5994 -0.3433 0.3996 4245TIP3 OH269308 3.230 9.320 1.640 0.4394 0.2899 0.1406 4245TIP3 H169309 3.314 9.295 1.678 0.2569 0.5614 0.7174 4245TIP3 H269310 3.218 9.258 1.568 0.9644 0.0231 0.2761 4246TIP3 OH269311 4.153 1.238 1.375 -0.1185 -0.1227 0.2491 4246TIP3 H169312 4.229 1.221 1.430 -0.0635 0.8098 0.4738 4246TIP3 H269313 4.180 1.212 1.287 0.1597 -0.6012 0.4735 4247TIP3 OH269314 0.475 7.524 13.526 0.3457 0.9395 0.2307 4247TIP3 H169315 0.449 7.448 13.579 -0.6335 0.4656 -0.8901 4247TIP3 H269316 0.394 7.575 13.517 0.4156 0.8550 -1.0342 4248TIP3 OH269317 10.946 6.205 11.088 0.3867 -0.8188 -0.0133 4248TIP3 H169318 10.970 6.204 11.181 0.5664 0.6835 -0.0273 4248TIP3 H269319 10.854 6.233 11.087 0.7119 0.2811 -0.3328 4249TIP3 OH269320 4.556 6.269 10.516 0.1299 -0.4257 -0.1336 4249TIP3 H169321 4.569 6.191 10.462 1.4494 0.2806 -0.8906 4249TIP3 H269322 4.585 6.244 10.603 3.2032 -0.0520 -0.9420 4250TIP3 OH269323 9.685 10.526 0.341 0.3147 -0.5115 0.1860 4250TIP3 H169324 9.605 10.473 0.341 0.5585 -0.9803 -2.4087 4250TIP3 H269325 9.721 10.517 0.253 2.0828 1.4694 0.6101 4251TIP3 OH269326 7.835 4.564 9.716 -0.3661 -0.2530 -0.3325 4251TIP3 H169327 7.877 4.649 9.703 -0.7074 0.0444 0.4379 4251TIP3 H269328 7.788 4.573 9.799 -2.1895 -0.4858 -1.2974 4252TIP3 OH269329 2.538 7.374 8.877 0.8203 -0.0381 -0.3444 4252TIP3 H169330 2.511 7.419 8.797 2.5636 0.3754 -0.7420 4252TIP3 H269331 2.634 7.372 8.872 0.8713 -1.9731 0.6708 4253TIP3 OH269332 10.399 7.448 11.731 -0.3004 -0.1919 -0.1417 4253TIP3 H169333 10.375 7.399 11.810 0.0361 -2.0564 -1.1215 4253TIP3 H269334 10.326 7.433 11.671 0.0875 0.0124 -0.6749 4254TIP3 OH269335 3.570 0.190 12.007 0.0958 -0.3853 -0.0753 4254TIP3 H169336 3.547 0.280 12.029 2.1633 0.3740 -0.8331 4254TIP3 H269337 3.637 0.166 12.071 -0.4573 -1.4375 0.1488 4255TIP3 OH269338 0.012 2.507 9.334 -0.1704 0.0496 -0.1835 4255TIP3 H169339 -0.010 2.437 9.396 -2.1318 0.7053 -0.0496 4255TIP3 H269340 0.069 2.466 9.270 0.3875 -1.1249 1.0244 4256TIP3 OH269341 1.363 11.600 13.311 -0.4231 -0.3237 -0.0129 4256TIP3 H169342 1.293 11.601 13.247 -1.6720 0.4995 1.2965 4256TIP3 H269343 1.438 11.639 13.266 -1.3502 0.4832 -0.8874 4257TIP3 OH269344 7.488 3.261 12.499 -0.1527 -0.2932 0.0890 4257TIP3 H169345 7.464 3.201 12.570 -1.5246 -0.7348 -0.7071 4257TIP3 H269346 7.533 3.333 12.543 3.3534 -2.7265 0.9094 4258TIP3 OH269347 11.117 5.587 10.784 -0.0896 0.4203 0.0425 4258TIP3 H169348 11.049 5.528 10.816 -2.6447 3.1921 0.1984 4258TIP3 H269349 11.083 5.675 10.802 1.8115 2.0600 -3.3362 4259TIP3 OH269350 8.421 0.537 9.187 -0.1643 -0.6799 0.6582 4259TIP3 H169351 8.468 0.596 9.128 -3.0198 0.4277 -0.7054 4259TIP3 H269352 8.447 0.449 9.159 -0.1926 -0.1361 -1.2356 4260TIP3 OH269353 8.488 4.632 12.496 -0.5084 -0.1475 0.2744 4260TIP3 H169354 8.421 4.675 12.443 -0.5139 -0.5292 -0.0345 4260TIP3 H269355 8.474 4.665 12.584 0.3243 1.5119 -0.1780 4261TIP3 OH269356 2.380 10.398 11.233 -0.2967 -0.0555 0.0678 4261TIP3 H169357 2.458 10.361 11.192 0.3372 -0.1937 1.3643 4261TIP3 H269358 2.403 10.489 11.251 -0.9464 0.3010 -0.7806 4262TIP3 OH269359 0.982 10.822 9.779 -0.3768 -0.5507 -0.4463 4262TIP3 H169360 0.909 10.873 9.815 -0.3800 -0.5543 -0.4487 4262TIP3 H269361 0.960 10.732 9.801 0.9102 -0.3622 1.8828 4263TIP3 OH269362 10.523 0.965 2.235 -0.2315 -0.3327 0.0807 4263TIP3 H169363 10.491 0.882 2.198 -0.6481 -0.8231 1.4929 4263TIP3 H269364 10.615 0.968 2.208 -0.2842 -1.1203 -0.2352 4264TIP3 OH269365 3.047 6.488 2.759 0.7256 -0.4428 0.1197 4264TIP3 H169366 3.039 6.502 2.665 3.3115 0.1226 -0.0905 4264TIP3 H269367 3.140 6.503 2.778 0.3929 -1.1070 2.6752 4265TIP3 OH269368 2.620 3.197 1.334 -0.0190 -0.2269 0.5019 4265TIP3 H169369 2.698 3.157 1.295 -1.5552 0.4996 -3.8966 4265TIP3 H269370 2.551 3.132 1.322 -0.5390 -0.2095 2.8408 4266TIP3 OH269371 0.679 5.596 13.406 0.3527 0.5397 -0.5030 4266TIP3 H169372 0.611 5.545 13.449 0.8242 0.3051 -0.0190 4266TIP3 H269373 0.672 5.574 13.313 -0.2235 0.5175 -0.4560 4267TIP3 OH269374 11.554 7.694 12.223 -0.2912 -0.3033 -0.0577 4267TIP3 H169375 11.634 7.702 12.171 0.9247 -0.7547 1.6238 4267TIP3 H269376 11.487 7.668 12.160 0.8746 0.1076 -1.5350 4268TIP3 OH269377 11.592 0.801 1.950 -0.7631 -0.1753 -0.4259 4268TIP3 H169378 11.509 0.834 1.986 0.6157 2.7873 0.3669 4268TIP3 H269379 11.590 0.828 1.858 -0.6539 -0.0148 -0.3818 4269TIP3 OH269380 5.256 4.873 0.454 -0.1552 0.0274 0.4869 4269TIP3 H169381 5.184 4.812 0.434 -0.3826 0.5678 -0.3961 4269TIP3 H269382 5.224 4.923 0.529 0.3632 -1.4549 1.7637 4270TIP3 OH269383 9.066 6.042 12.264 -0.3061 -0.0758 -0.4552 4270TIP3 H169384 9.125 5.983 12.311 0.6594 0.1692 -1.3164 4270TIP3 H269385 9.086 6.027 12.172 -0.4827 1.1615 -0.7051 4271TIP3 OH269386 9.235 1.638 10.344 0.0464 -0.5893 0.1485 4271TIP3 H169387 9.164 1.574 10.353 -0.6507 0.2096 0.5039 4271TIP3 H269388 9.190 1.722 10.332 0.9193 0.0051 0.9104 4272TIP3 OH269389 2.970 7.252 10.904 -0.2848 0.1269 -0.0186 4272TIP3 H169390 2.910 7.320 10.936 -0.4528 0.1906 -0.4663 4272TIP3 H269391 2.924 7.211 10.831 -0.2727 -0.6138 0.3841 4273TIP3 OH269392 9.309 0.542 8.766 0.1186 0.9575 0.4272 4273TIP3 H169393 9.266 0.523 8.683 1.8131 0.5296 -0.3850 4273TIP3 H269394 9.308 0.638 8.772 -1.5490 0.9445 0.7867 4274TIP3 OH269395 8.842 9.209 5.122 0.3707 -0.0616 -0.2571 4274TIP3 H169396 8.793 9.143 5.073 1.4392 -2.3276 1.4916 4274TIP3 H269397 8.895 9.158 5.183 2.2658 2.4199 0.3275 4275TIP3 OH269398 5.442 6.149 10.649 -0.5294 -0.2872 -0.0241 4275TIP3 H169399 5.381 6.176 10.580 -0.2630 -0.5392 -0.3620 4275TIP3 H269400 5.453 6.055 10.635 -0.2949 -0.2963 0.2244 4276TIP3 OH269401 4.036 11.325 10.938 -0.6511 0.4920 0.0892 4276TIP3 H169402 3.952 11.323 10.892 -0.1853 -3.2063 -0.9740 4276TIP3 H269403 4.102 11.309 10.870 0.7686 1.4605 1.1682 4277TIP3 OH269404 4.127 5.388 11.217 -0.0030 -0.3871 0.2426 4277TIP3 H169405 4.140 5.394 11.312 0.5118 2.1101 0.0748 4277TIP3 H269406 4.052 5.330 11.207 -1.2961 0.8073 2.3182 4278TIP3 OH269407 3.687 0.745 9.677 0.2413 0.3380 0.0464 4278TIP3 H169408 3.773 0.706 9.662 0.9253 1.5701 0.6588 4278TIP3 H269409 3.682 0.757 9.772 -0.7294 0.0218 0.0478 4279TIP3 OH269410 0.493 8.116 1.780 0.8823 0.4543 0.0079 4279TIP3 H169411 0.532 8.050 1.838 0.2835 1.8836 2.1687 4279TIP3 H269412 0.423 8.069 1.735 1.2057 -0.6697 0.6312 4280TIP3 OH269413 6.632 3.647 8.727 0.1808 -0.1170 0.2719 4280TIP3 H169414 6.649 3.608 8.641 0.6482 0.3952 0.1279 4280TIP3 H269415 6.683 3.593 8.788 -0.3067 -0.6006 0.2547 4281TIP3 OH269416 11.539 7.115 9.364 -1.0437 -0.3318 -0.1712 4281TIP3 H169417 11.494 7.199 9.356 -2.4165 -0.8547 1.3956 4281TIP3 H269418 11.553 7.104 9.458 0.5225 -1.1694 -0.4711 4282TIP3 OH269419 8.878 4.487 13.308 0.4963 -0.0681 -0.3597 4282TIP3 H169420 8.898 4.524 13.222 3.6459 0.3392 0.4458 4282TIP3 H269421 8.892 4.393 13.298 0.6232 -0.0518 -0.3294 4283TIP3 OH269422 10.410 5.562 10.979 0.7741 -0.5232 -0.1990 4283TIP3 H169423 10.387 5.478 10.940 2.6309 -1.4190 0.5229 4283TIP3 H269424 10.345 5.575 11.048 -0.8663 -0.2412 -1.7181 4284TIP3 OH269425 3.387 11.266 12.067 -0.2857 0.4090 -0.3011 4284TIP3 H169426 3.350 11.352 12.085 -1.2022 -0.2085 0.8203 4284TIP3 H269427 3.350 11.241 11.982 0.4071 1.3389 -0.8875 4285TIP3 OH269428 11.179 5.443 13.247 0.0166 0.2215 0.2498 4285TIP3 H169429 11.206 5.516 13.191 0.7479 -0.5681 -0.4372 4285TIP3 H269430 11.114 5.395 13.196 0.7351 -0.5399 0.0299 4286TIP3 OH269431 11.220 3.256 9.988 -0.0239 -0.1194 -0.5311 4286TIP3 H169432 11.177 3.203 9.921 -0.4766 0.0342 -0.3640 4286TIP3 H269433 11.300 3.287 9.945 -0.6951 0.6350 -1.2815 4287TIP3 OH269434 11.040 8.450 11.016 -0.1253 -0.5015 -1.1498 4287TIP3 H169435 10.984 8.403 11.077 0.6274 0.5508 0.4063 4287TIP3 H269436 11.129 8.432 11.047 0.1904 1.9765 -0.4289 4288TIP3 OH269437 0.044 6.395 9.822 0.1574 0.2820 0.6593 4288TIP3 H169438 0.007 6.439 9.746 -0.5876 1.6124 1.7583 4288TIP3 H269439 -0.029 6.343 9.857 -0.2687 1.6693 1.9114 4289TIP3 OH269440 6.742 7.708 10.076 -0.6075 0.5665 -0.2164 4289TIP3 H169441 6.715 7.637 10.017 -1.2086 -0.2063 0.9360 4289TIP3 H269442 6.832 7.685 10.102 -1.3277 -0.7010 1.3835 4290TIP3 OH269443 7.333 7.804 9.832 -0.0180 -0.4485 -0.0905 4290TIP3 H169444 7.333 7.735 9.898 -3.3509 0.6901 1.3301 4290TIP3 H269445 7.345 7.885 9.882 -2.8166 0.4647 -0.7263 4291TIP3 OH269446 6.902 8.195 10.634 -0.6618 0.0018 -0.0747 4291TIP3 H169447 6.863 8.139 10.567 0.3013 -1.4420 0.5292 4291TIP3 H269448 6.852 8.177 10.713 -0.0929 -0.3266 0.2183 4292TIP3 OH269449 7.299 8.697 9.436 -0.9950 -0.0561 0.0453 4292TIP3 H169450 7.309 8.776 9.488 -0.1900 -0.5068 0.6024 4292TIP3 H269451 7.235 8.645 9.484 0.4329 -0.8802 1.1393 4293TIP3 OH269452 2.124 4.872 10.131 -0.4863 0.3387 0.0876 4293TIP3 H169453 2.088 4.942 10.185 -0.7560 0.6686 -0.5163 4293TIP3 H269454 2.048 4.821 10.102 -0.4381 0.7625 -0.8061 4294TIP3 OH269455 0.920 2.734 13.177 -0.2603 -0.3237 -0.6447 4294TIP3 H169456 0.826 2.716 13.183 -0.4476 0.5737 -0.7423 4294TIP3 H269457 0.954 2.665 13.120 -0.8770 -0.5843 -0.7091 4295TIP3 OH269458 4.789 4.323 11.956 0.2074 0.1024 -0.4680 4295TIP3 H169459 4.868 4.290 12.000 -0.2065 0.6867 0.7645 4295TIP3 H269460 4.759 4.250 11.902 0.5653 -0.7464 0.4567 4296TIP3 OH269461 4.045 8.872 9.850 0.8934 -0.2075 0.0266 4296TIP3 H169462 4.016 8.953 9.810 0.9391 1.2453 2.6704 4296TIP3 H269463 3.968 8.815 9.849 0.3976 0.4635 -0.4242 4297TIP3 OH269464 11.332 2.165 11.018 -0.1121 -0.5347 0.3760 4297TIP3 H169465 11.308 2.235 11.079 0.6291 0.0482 0.0105 4297TIP3 H269466 11.250 2.141 10.976 -0.4835 -0.3307 0.9710 4298TIP3 OH269467 0.291 10.884 9.435 0.4824 -0.5097 -0.1517 4298TIP3 H169468 0.258 10.964 9.476 1.2699 0.6339 -1.6568 4298TIP3 H269469 0.313 10.827 9.509 -0.5619 0.4499 0.9413 4299TIP3 OH269470 1.835 0.716 12.517 0.8789 -0.1217 -0.1046 4299TIP3 H169471 1.895 0.783 12.483 1.8055 -2.0402 -2.5829 4299TIP3 H269472 1.761 0.717 12.456 0.4492 -0.7034 0.4015 4300TIP3 OH269473 1.260 3.542 10.661 -0.6444 -0.8412 0.6284 4300TIP3 H169474 1.194 3.604 10.628 0.2158 0.8226 1.8721 4300TIP3 H269475 1.232 3.524 10.751 0.4889 -0.2225 1.1202 4301TIP3 OH269476 1.418 0.960 12.283 -0.2780 0.5900 -0.7909 4301TIP3 H169477 1.401 0.911 12.363 1.1485 0.2591 -0.6756 4301TIP3 H269478 1.368 1.041 12.294 -2.0729 -0.4683 -0.6623 4302TIP3 OH269479 11.146 10.601 9.179 0.4453 0.0838 -0.3587 4302TIP3 H169480 11.142 10.619 9.273 -1.0342 0.5245 -0.4784 4302TIP3 H269481 11.139 10.687 9.138 2.1562 0.0034 -0.8902 4303TIP3 OH269482 2.392 5.139 12.701 -0.2406 0.1447 -0.6983 4303TIP3 H169483 2.375 5.065 12.643 -0.3157 -1.0090 0.7311 4303TIP3 H269484 2.482 5.127 12.729 -1.1972 -1.3493 2.1014 4304TIP3 OH269485 3.769 11.387 10.146 -0.1361 0.2350 -0.2772 4304TIP3 H169486 3.682 11.420 10.171 -0.1221 0.6904 -0.7964 4304TIP3 H269487 3.776 11.409 10.053 0.9053 1.0298 -0.0271 4305TIP3 OH269488 3.964 6.943 9.405 0.4184 -0.8219 0.1513 4305TIP3 H169489 4.048 6.911 9.438 -1.4067 -4.1209 2.0741 4305TIP3 H269490 3.954 6.901 9.320 0.6623 -0.4765 -0.0509 4306TIP3 OH269491 6.889 4.643 4.881 -0.4111 -0.6106 0.5214 4306TIP3 H169492 6.852 4.698 4.950 0.0247 -0.0794 0.3330 4306TIP3 H269493 6.834 4.660 4.804 -0.1726 -0.3120 0.4175 4307TIP3 OH269494 10.840 3.185 11.272 0.9706 0.0111 -0.3031 4307TIP3 H169495 10.788 3.265 11.267 2.5410 1.0394 -0.8804 4307TIP3 H269496 10.775 3.114 11.275 -0.4768 1.3034 0.9792 4308TIP3 OH269497 6.335 3.656 10.037 -0.0946 0.5642 0.1397 4308TIP3 H169498 6.267 3.591 10.019 0.2118 -0.6433 2.8711 4308TIP3 H269499 6.289 3.740 10.033 -1.0730 -0.0013 -0.9270 4309TIP3 OH269500 10.262 6.662 9.714 0.1109 0.3328 0.6640 4309TIP3 H169501 10.252 6.651 9.809 -1.0747 0.6838 0.5909 4309TIP3 H269502 10.202 6.598 9.676 1.6471 -0.8374 0.1112 4310TIP3 OH269503 10.674 3.079 3.184 0.1506 0.1505 0.8345 4310TIP3 H169504 10.713 3.024 3.251 1.6687 0.7801 0.5060 4310TIP3 H269505 10.582 3.051 3.181 0.0333 0.1020 3.1297 4311TIP3 OH269506 3.476 10.371 1.970 -0.0716 -0.2938 -0.4612 4311TIP3 H169507 3.490 10.283 2.004 -0.6940 -0.3200 -0.2576 4311TIP3 H269508 3.554 10.389 1.917 0.4762 -0.6112 0.2184 4312TIP3 OH269509 2.711 0.274 11.401 -0.6009 0.0669 -0.1073 4312TIP3 H169510 2.773 0.326 11.350 1.4364 -0.5986 1.5505 4312TIP3 H269511 2.636 0.332 11.414 0.4815 1.6411 -0.5443 4313TIP3 OH269512 10.916 5.190 10.281 -0.0753 -0.4186 -0.0900 4313TIP3 H169513 10.923 5.112 10.226 -0.0735 -0.7262 0.3407 4313TIP3 H269514 10.875 5.158 10.362 1.4552 -0.3298 0.7653 4314TIP3 OH269515 9.905 3.012 12.790 0.3015 0.2577 -0.1204 4314TIP3 H169516 9.965 2.963 12.733 -0.4347 -2.8257 1.5430 4314TIP3 H269517 9.828 3.028 12.736 1.1349 0.9830 -1.1462 4315TIP3 OH269518 0.435 4.503 10.716 0.3525 0.1591 0.0668 4315TIP3 H169519 0.482 4.420 10.709 0.8547 0.5586 -2.7300 4315TIP3 H269520 0.464 4.541 10.799 3.1555 -0.6931 -0.4226 4316TIP3 OH269521 6.442 3.378 11.257 0.7955 -0.3807 0.3680 4316TIP3 H169522 6.440 3.433 11.336 -0.1979 -2.5319 1.9317 4316TIP3 H269523 6.392 3.428 11.193 -0.1543 0.5336 1.7555 4317TIP3 OH269524 0.679 10.446 9.991 -0.0343 0.4304 0.3603 4317TIP3 H169525 0.762 10.401 9.976 -0.5074 -0.5394 0.5519 4317TIP3 H269526 0.618 10.403 9.930 -0.9164 -0.4185 1.7982 4318TIP3 OH269527 0.268 9.272 0.127 0.7967 -0.2186 -0.3786 4318TIP3 H169528 0.356 9.243 0.151 0.8315 0.2313 0.0405 4318TIP3 H269529 0.282 9.324 0.047 0.9181 -0.0830 -0.2693 4319TIP3 OH269530 10.506 7.929 12.900 0.0065 0.2461 0.0177 4319TIP3 H169531 10.435 7.947 12.962 -0.9945 2.1391 -1.5645 4319TIP3 H269532 10.577 7.988 12.926 0.3545 -0.3914 0.5403 4320TIP3 OH269533 1.164 3.642 8.760 -0.3109 0.3549 -0.5736 4320TIP3 H169534 1.239 3.617 8.706 -0.0579 1.5615 -0.8250 4320TIP3 H269535 1.093 3.586 8.730 0.0122 0.5031 -1.6779 4321TIP3 OH269536 5.517 -0.008 8.955 0.6078 -0.4571 0.6899 4321TIP3 H169537 5.534 0.078 8.917 0.3941 -0.0727 1.4490 4321TIP3 H269538 5.480 -0.059 8.884 2.3598 -0.4777 -0.2791 4322TIP3 OH269539 4.429 6.440 3.827 -0.3984 -0.1223 0.4709 4322TIP3 H169540 4.516 6.465 3.859 0.1269 -1.5698 0.2586 4322TIP3 H269541 4.446 6.397 3.743 -1.4595 0.7466 -0.2127 4323TIP3 OH269542 9.453 4.318 9.232 0.2325 -0.2380 -0.5097 4323TIP3 H169543 9.427 4.226 9.229 -0.6964 0.0355 -1.5932 4323TIP3 H269544 9.374 4.366 9.210 0.7054 0.8331 0.0543 4324TIP3 OH269545 10.899 6.518 9.479 0.3074 0.5264 -0.1489 4324TIP3 H169546 10.845 6.543 9.403 -0.4738 0.4676 0.3810 4324TIP3 H269547 10.985 6.557 9.460 0.1305 0.5060 -1.0682 4325TIP3 OH269548 1.520 0.698 0.157 0.0784 -0.0593 0.0600 4325TIP3 H169549 1.430 0.700 0.189 0.4694 0.2886 1.1705 4325TIP3 H269550 1.517 0.740 0.072 -0.9024 -0.5583 -0.1627 4326TIP3 OH269551 3.173 9.471 10.044 -0.2935 0.0947 -0.1790 4326TIP3 H169552 3.130 9.521 10.114 0.5535 1.6954 -0.7296 4326TIP3 H269553 3.113 9.399 10.025 -2.3488 1.7505 -0.3652 4327TIP3 OH269554 1.997 9.585 9.555 -0.1174 -0.1131 0.0691 4327TIP3 H169555 1.953 9.658 9.599 1.5763 2.2342 -1.8916 4327TIP3 H269556 2.083 9.580 9.597 -0.4651 -1.5412 0.6799 4328TIP3 OH269557 5.768 6.963 0.738 -0.7757 0.2246 0.8340 4328TIP3 H169558 5.811 6.992 0.657 1.8655 -2.2519 1.1882 4328TIP3 H269559 5.774 7.040 0.796 -0.4003 1.2250 -0.4801 4329TIP3 OH269560 7.838 9.150 12.026 0.1062 -0.1051 0.4534 4329TIP3 H169561 7.916 9.099 12.050 0.7593 0.8916 0.4744 4329TIP3 H269562 7.823 9.128 11.934 2.0896 1.7912 -0.4074 4330TIP3 OH269563 1.499 1.867 12.866 -0.2987 -0.1559 -0.4732 4330TIP3 H169564 1.494 1.840 12.958 -1.9849 1.2282 -0.1117 4330TIP3 H269565 1.436 1.810 12.822 -0.6214 0.2242 -0.4995 4331TIP3 OH269566 4.021 11.375 9.097 0.2350 -0.0047 0.0323 4331TIP3 H169567 3.962 11.357 9.170 -0.0134 -1.3081 -0.4589 4331TIP3 H269568 3.965 11.414 9.030 0.0689 -0.5716 -0.1635 4332TIP3 OH269569 4.188 8.209 1.285 0.0566 -0.0555 0.0992 4332TIP3 H169570 4.221 8.269 1.352 -2.1381 -0.5825 1.7723 4332TIP3 H269571 4.194 8.122 1.326 -0.7123 -0.4747 -0.6408 4333TIP3 OH269572 8.445 6.403 3.482 -0.0843 0.0821 0.0852 4333TIP3 H169573 8.470 6.491 3.453 -1.9052 0.2523 -1.1317 4333TIP3 H269574 8.438 6.352 3.401 -1.3597 -0.5313 0.5527 4334TIP3 OH269575 11.351 0.108 11.322 0.3272 0.2124 -0.2444 4334TIP3 H169576 11.305 0.141 11.246 -0.1286 2.4769 0.9227 4334TIP3 H269577 11.282 0.090 11.386 0.8483 0.7948 0.5002 4335TIP3 OH269578 1.702 0.254 10.063 0.2195 0.0212 -0.0544 4335TIP3 H169579 1.655 0.275 9.983 0.1427 1.0110 0.2359 4335TIP3 H269580 1.781 0.209 10.033 -0.0108 0.0092 -0.6540 4336TIP3 OH269581 10.047 4.808 11.150 -0.2109 -0.7054 0.3064 4336TIP3 H169582 10.051 4.874 11.219 -1.9450 0.1278 -0.3160 4336TIP3 H269583 9.968 4.757 11.170 -0.8440 -0.3411 -1.1027 4337TIP3 OH269584 1.467 4.373 11.578 0.2375 0.3488 0.2944 4337TIP3 H169585 1.388 4.319 11.582 -0.6432 1.5847 0.2077 4337TIP3 H269586 1.536 4.312 11.552 -0.6739 -0.7659 0.3864 4338TIP3 OH269587 10.557 6.254 4.288 0.1896 0.6963 -1.1486 4338TIP3 H169588 10.635 6.270 4.341 -0.5146 1.2624 -0.2485 4338TIP3 H269589 10.521 6.340 4.271 -0.9714 0.3961 -0.3884 4339TIP3 OH269590 5.201 3.389 13.370 0.2984 0.9243 -0.8091 4339TIP3 H169591 5.144 3.366 13.296 0.5887 -2.1409 -0.2025 4339TIP3 H269592 5.288 3.361 13.342 0.6716 1.1433 0.1116 4340TIP3 OH269593 5.173 6.054 2.995 0.6245 -0.2880 0.1160 4340TIP3 H169594 5.129 6.056 3.080 2.0098 1.7002 0.8786 4340TIP3 H269595 5.250 5.998 3.009 1.1778 0.5188 0.3840 4341TIP3 OH269596 4.006 7.693 8.669 0.5429 -1.2056 -0.3659 4341TIP3 H169597 3.978 7.651 8.750 1.5529 1.3436 1.4338 4341TIP3 H269598 4.031 7.621 8.612 -2.2778 -3.1983 0.7268 4342TIP3 OH269599 9.768 2.165 9.636 0.0665 -0.1907 -0.2623 4342TIP3 H169600 9.760 2.097 9.570 -0.5432 -0.5310 0.1475 4342TIP3 H269601 9.716 2.238 9.602 0.6430 0.0405 -0.6581 4343TIP3 OH269602 5.818 11.527 9.617 0.1138 -0.3061 0.4902 4343TIP3 H169603 5.751 11.594 9.610 0.3839 0.0007 0.7591 4343TIP3 H269604 5.881 11.563 9.680 -0.6708 -1.5930 2.1172 4344TIP3 OH269605 11.327 11.308 9.794 -0.9523 -0.8763 0.1723 4344TIP3 H169606 11.287 11.393 9.776 -0.4065 -0.3585 1.2746 4344TIP3 H269607 11.288 11.248 9.730 -1.6665 0.1091 -0.3356 4345TIP3 OH269608 1.949 9.591 10.617 0.3451 0.0159 0.2500 4345TIP3 H169609 1.918 9.564 10.531 1.0283 -0.1787 0.0597 4345TIP3 H269610 2.045 9.585 10.611 0.4789 1.5577 0.5064 4346TIP3 OH269611 0.362 6.724 10.599 -0.4801 0.8718 -0.3708 4346TIP3 H169612 0.336 6.631 10.599 -2.3975 1.3515 -0.1427 4346TIP3 H269613 0.370 6.746 10.692 -2.3464 1.4764 -0.3146 4347TIP3 OH269614 1.472 10.256 9.961 0.4062 -0.3710 0.0752 4347TIP3 H169615 1.419 10.332 9.937 -0.3187 -0.6751 0.6768 4347TIP3 H269616 1.562 10.285 9.947 0.3509 1.6613 3.0780 4348TIP3 OH269617 0.695 2.317 10.044 0.0187 -0.4227 -0.0762 4348TIP3 H169618 0.724 2.250 10.106 -0.1251 -0.0700 0.3862 4348TIP3 H269619 0.625 2.275 9.994 0.7982 -1.0307 -0.6844 4349TIP3 OH269620 11.017 3.521 10.778 -0.3810 0.5568 0.1919 4349TIP3 H169621 11.109 3.505 10.801 0.5552 2.0537 -2.1732 4349TIP3 H269622 11.008 3.487 10.689 -1.6651 1.9003 -0.2324 4350TIP3 OH269623 10.578 6.160 1.522 0.2820 -0.0120 -0.5275 4350TIP3 H169624 10.546 6.220 1.454 0.9215 0.2209 -0.6329 4350TIP3 H269625 10.656 6.203 1.556 0.7256 -0.7625 -0.5692 4351TIP3 OH269626 3.659 2.025 1.233 0.1709 0.5616 0.6367 4351TIP3 H169627 3.752 2.045 1.221 0.8445 -0.5108 3.3672 4351TIP3 H269628 3.652 1.994 1.323 -2.4353 -1.7914 -0.2228 4352TIP3 OH269629 5.092 4.074 4.042 -0.3664 0.0584 0.0661 4352TIP3 H169630 5.152 4.136 4.084 0.8156 -1.1346 0.1885 4352TIP3 H269631 5.083 4.107 3.952 -2.0080 1.9764 0.8494 4353TIP3 OH269632 3.001 7.404 9.121 -0.0235 -0.2022 -0.0899 4353TIP3 H169633 2.963 7.318 9.135 0.5693 -0.3939 0.4103 4353TIP3 H269634 2.935 7.452 9.072 -0.5399 -0.7994 0.0076 4354TIP3 OH269635 7.138 4.823 0.452 0.2806 0.0215 0.4374 4354TIP3 H169636 7.084 4.812 0.530 -0.8566 -0.8347 -0.4438 4354TIP3 H269637 7.088 4.884 0.397 1.1127 0.6840 0.3965 4355TIP3 OH269638 11.598 3.777 11.005 -0.3895 0.4663 0.0056 4355TIP3 H169639 11.589 3.847 10.941 -2.0386 -0.7357 -1.1451 4355TIP3 H269640 11.692 3.760 11.008 -0.3118 -1.6370 -4.7068 4356TIP3 OH269641 4.132 8.059 10.818 0.9141 -0.0156 -0.6154 4356TIP3 H169642 4.127 8.084 10.910 -3.3642 0.3532 -0.7186 4356TIP3 H269643 4.117 8.141 10.770 1.6808 -0.4253 -1.5914 4357TIP3 OH269644 0.747 11.281 1.948 -0.5151 -0.1806 -0.0612 4357TIP3 H169645 0.816 11.273 2.014 -0.4973 -0.5577 -0.1205 4357TIP3 H269646 0.764 11.209 1.887 -0.2775 0.4140 -0.7193 4358TIP3 OH269647 3.226 2.106 0.960 0.0779 0.2302 0.2335 4358TIP3 H169648 3.245 2.013 0.975 0.6971 0.4287 0.7323 4358TIP3 H269649 3.311 2.150 0.970 -0.0789 0.7753 -0.6688 4359TIP3 OH269650 2.955 0.909 11.508 -0.0599 0.2378 -0.0459 4359TIP3 H169651 2.876 0.858 11.528 -0.1760 0.0980 -0.8154 4359TIP3 H269652 2.941 0.993 11.550 -0.5202 0.1339 0.0127 4360TIP3 OH269653 9.935 3.784 13.436 0.7915 -0.1142 -0.1729 4360TIP3 H169654 9.915 3.795 13.529 0.2163 -1.5312 -0.1066 4360TIP3 H269655 9.856 3.746 13.399 1.2295 -0.1102 -1.1320 4361TIP3 OH269656 6.467 2.839 0.022 0.3336 0.0302 0.0514 4361TIP3 H169657 6.474 2.934 0.031 0.4550 0.1214 -0.9606 4361TIP3 H269658 6.373 2.823 0.013 0.2928 0.0272 0.4674 4362TIP3 OH269659 10.818 2.331 13.258 0.0466 0.0888 0.4391 4362TIP3 H169660 10.882 2.322 13.187 0.2317 3.0362 0.0910 4362TIP3 H269661 10.863 2.385 13.323 -0.7086 -1.1934 2.0971 4363TIP3 OH269662 2.163 1.569 2.135 0.9193 0.0405 -0.0390 4363TIP3 H169663 2.256 1.568 2.155 0.9760 -1.4889 -0.3006 4363TIP3 H269664 2.157 1.540 2.044 0.1665 -0.3728 0.1332 4364TIP3 OH269665 8.982 1.967 9.226 0.4825 -0.0588 -0.1513 4364TIP3 H169666 9.043 2.004 9.289 1.8250 -2.4078 0.0139 4364TIP3 H269667 9.002 2.012 9.144 1.8988 -0.2149 0.0932 4365TIP3 OH269668 4.948 2.878 3.264 -0.2622 0.1644 0.1618 4365TIP3 H169669 4.983 2.901 3.350 1.9504 1.6269 -1.0335 4365TIP3 H269670 4.978 2.789 3.248 0.7549 0.4873 0.2299 4366TIP3 OH269671 6.428 3.083 11.347 0.6011 -0.5252 0.2108 4366TIP3 H169672 6.408 3.147 11.280 -0.1267 0.0186 0.9391 4366TIP3 H269673 6.489 3.022 11.304 -1.1777 -1.2058 -1.4873 4367TIP3 OH269674 7.847 10.796 2.171 -1.0185 0.0254 0.2575 4367TIP3 H169675 7.789 10.766 2.101 -0.4011 0.3804 -0.4231 4367TIP3 H269676 7.910 10.725 2.181 -0.4742 0.4243 -0.2892 4368TIP3 OH269677 0.066 7.592 10.109 -0.3274 0.1835 0.0631 4368TIP3 H169678 0.080 7.635 10.193 -0.4089 0.5865 -0.1266 4368TIP3 H269679 0.129 7.634 10.050 -1.7427 1.4630 -0.6093 4369TIP3 OH269680 8.175 5.694 10.376 0.1224 -0.2294 0.2274 4369TIP3 H169681 8.150 5.602 10.366 0.7292 -0.1740 -2.3741 4369TIP3 H269682 8.240 5.693 10.446 0.5925 -1.8888 -0.1925 4370TIP3 OH269683 8.466 11.302 10.776 -0.6187 -0.2485 -0.1266 4370TIP3 H169684 8.553 11.340 10.786 -2.1187 3.0432 2.6298 4370TIP3 H269685 8.458 11.241 10.850 -1.3940 1.3553 1.1839 4371TIP3 OH269686 8.194 10.532 12.372 0.0442 -0.2031 -0.2863 4371TIP3 H169687 8.178 10.525 12.466 -0.1584 -0.3484 -0.3321 4371TIP3 H269688 8.287 10.555 12.365 -0.0449 0.2252 -0.0398 4372TIP3 OH269689 11.331 7.546 1.453 0.2593 0.3244 0.1060 4372TIP3 H169690 11.411 7.552 1.401 -0.8529 -1.7512 -2.0256 4372TIP3 H269691 11.278 7.620 1.424 0.2995 0.1098 -0.5233 4373TIP3 OH269692 10.811 6.151 8.484 -0.3237 -0.2940 -0.1380 4373TIP3 H169693 10.721 6.161 8.515 -0.0589 1.2586 0.2346 4373TIP3 H269694 10.813 6.065 8.443 -2.5187 0.4041 -1.9232 4374TIP3 OH269695 7.287 5.204 0.308 -0.0798 -0.1783 0.2064 4374TIP3 H169696 7.316 5.140 0.374 1.4701 0.6743 0.3984 4374TIP3 H269697 7.323 5.287 0.338 -1.5017 0.7024 -0.3982 4375TIP3 OH269698 5.673 1.559 10.643 -0.0048 0.1735 0.0588 4375TIP3 H169699 5.659 1.602 10.727 -0.5297 -0.8452 0.5105 4375TIP3 H269700 5.738 1.613 10.598 1.2265 0.0542 1.6244 4376TIP3 OH269701 0.605 2.116 9.644 0.1580 -0.5831 -0.1413 4376TIP3 H169702 0.641 2.078 9.564 -0.2663 0.4548 -0.8483 4376TIP3 H269703 0.662 2.192 9.662 0.6504 -1.1837 0.9192 4377TIP3 OH269704 1.231 9.423 11.993 -0.4305 0.2723 0.7423 4377TIP3 H169705 1.141 9.401 11.973 0.0581 -1.3532 0.1648 4377TIP3 H269706 1.254 9.367 12.067 -0.0208 0.9916 1.1735 4378TIP3 OH269707 6.993 3.961 12.468 -0.3888 0.1876 0.1522 4378TIP3 H169708 7.028 3.887 12.419 0.1596 0.6864 -0.2214 4378TIP3 H269709 7.032 3.952 12.555 1.1271 1.0293 -0.4067 4379TIP3 OH269710 2.421 8.918 9.890 -0.5389 -0.3088 0.0353 4379TIP3 H169711 2.351 8.881 9.945 -1.6679 0.0218 -1.1133 4379TIP3 H269712 2.501 8.879 9.923 -1.3416 -1.2219 0.9818 4380TIP3 OH269713 1.356 10.692 11.463 0.1825 0.2614 0.0348 4380TIP3 H169714 1.329 10.602 11.441 0.8583 -0.2954 1.3756 4380TIP3 H269715 1.433 10.681 11.517 -0.2940 1.6335 1.0431 4381TIP3 OH269716 6.172 6.158 0.821 0.0302 -0.2705 0.3966 4381TIP3 H169717 6.185 6.131 0.912 2.7559 1.1469 0.5277 4381TIP3 H269718 6.144 6.249 0.826 -1.0533 -0.5459 -0.2123 4382TIP3 OH269719 1.629 5.234 13.471 0.1996 0.1831 0.0649 4382TIP3 H169720 1.648 5.219 13.563 1.9600 0.7287 -0.1731 4382TIP3 H269721 1.683 5.171 13.424 -2.5911 -1.9211 -0.6261 4383TIP3 OH269722 1.314 4.174 11.699 0.8028 -0.1706 0.0148 4383TIP3 H169723 1.279 4.223 11.774 0.9184 0.2720 -0.2209 4383TIP3 H269724 1.397 4.139 11.731 1.3441 0.8661 -0.2232 4384TIP3 OH269725 1.490 8.377 12.356 -0.1705 0.1193 0.3287 4384TIP3 H169726 1.406 8.411 12.386 -1.2424 -1.5324 -0.5960 4384TIP3 H269727 1.541 8.364 12.436 -1.0613 0.4743 0.9669 4385TIP3 OH269728 7.745 7.448 12.666 0.4685 0.0991 -0.9193 4385TIP3 H169729 7.666 7.474 12.619 -0.5089 -1.2644 -0.0849 4385TIP3 H269730 7.809 7.431 12.597 -0.5509 -0.6349 -1.7193 4386TIP3 OH269731 10.243 1.255 0.738 -0.2116 0.2803 0.0373 4386TIP3 H169732 10.174 1.196 0.708 -0.8628 0.6318 0.8204 4386TIP3 H269733 10.298 1.200 0.795 0.3970 -0.0987 -0.8836 4387TIP3 OH269734 0.307 1.580 9.518 0.2744 -0.1453 0.0702 4387TIP3 H169735 0.312 1.613 9.608 0.2449 2.0485 -0.6714 4387TIP3 H269736 0.397 1.580 9.487 0.2167 -0.3007 -0.0979 4388TIP3 OH269737 8.930 6.393 0.816 -0.2840 -0.3073 0.4848 4388TIP3 H169738 8.998 6.374 0.751 -0.9861 -1.3805 0.0452 4388TIP3 H269739 8.862 6.327 0.800 -0.5891 -0.4271 2.1337 4389TIP3 OH269740 11.321 5.922 11.007 -0.2722 -0.2557 0.7018 4389TIP3 H169741 11.344 6.014 10.994 -0.3255 -0.0117 2.1837 4389TIP3 H269742 11.246 5.908 10.949 -0.0829 0.5417 0.2393 4390TIP3 OH269743 5.317 5.542 2.350 -0.0071 0.1336 0.0510 4390TIP3 H169744 5.224 5.534 2.327 -0.0197 0.8159 -0.1699 4390TIP3 H269745 5.350 5.452 2.351 -0.8525 -0.1801 0.9018 4391TIP3 OH269746 4.094 10.694 10.831 0.2775 0.2994 -0.2111 4391TIP3 H169747 4.024 10.683 10.766 -0.0008 0.1078 0.1118 4391TIP3 H269748 4.102 10.788 10.842 -0.5342 0.3144 0.3782 4392TIP3 OH269749 7.174 10.741 13.334 0.3833 0.2784 -0.1568 4392TIP3 H169750 7.145 10.808 13.395 -2.1105 -0.8104 -0.0345 4392TIP3 H269751 7.118 10.753 13.257 2.0124 0.2487 -1.4359 4393TIP3 OH269752 4.302 10.075 9.563 0.0501 0.1514 -0.5019 4393TIP3 H169753 4.270 10.154 9.521 0.0972 -0.3742 -1.5758 4393TIP3 H269754 4.345 10.105 9.643 0.7098 1.2842 -1.2595 4394TIP3 OH269755 3.203 10.411 12.298 -0.1102 0.2541 -0.2389 4394TIP3 H169756 3.126 10.355 12.291 -0.2152 0.4092 -0.3514 4394TIP3 H269757 3.167 10.499 12.309 0.0493 0.3505 -0.4872 4395TIP3 OH269758 1.595 4.351 0.545 -1.3565 -0.0451 -0.1809 4395TIP3 H169759 1.620 4.305 0.625 -2.1897 0.1009 0.1820 4395TIP3 H269760 1.662 4.418 0.533 -0.7225 -0.6562 -0.1234 4396TIP3 OH269761 8.805 5.356 12.660 0.2173 0.1712 0.0108 4396TIP3 H169762 8.749 5.428 12.688 -0.8871 -0.5508 -0.2755 4396TIP3 H269763 8.760 5.277 12.690 1.8141 -0.3932 1.0592 4397TIP3 OH269764 1.782 6.167 8.165 0.0797 1.0816 0.1668 4397TIP3 H169765 1.747 6.097 8.109 -0.1712 1.3073 0.0434 4397TIP3 H269766 1.732 6.244 8.142 1.3172 1.6521 -0.7051 4398TIP3 OH269767 3.502 7.087 9.138 0.2207 0.5322 -0.0439 4398TIP3 H169768 3.524 7.169 9.093 1.1924 -0.1253 -0.8083 4398TIP3 H269769 3.578 7.031 9.123 -0.9173 -0.9186 -0.5326 4399TIP3 OH269770 6.641 11.158 9.866 0.2524 0.3958 -0.1404 4399TIP3 H169771 6.580 11.085 9.852 0.9133 0.1435 -2.0117 4399TIP3 H269772 6.603 11.207 9.939 -2.0589 0.0884 -1.0382 4400TIP3 OH269773 10.922 6.595 10.832 -0.3036 0.4205 -0.0009 4400TIP3 H169774 10.963 6.682 10.822 0.9359 0.1693 2.1827 4400TIP3 H269775 10.828 6.613 10.838 -0.0664 1.6430 0.4410 4401TIP3 OH269776 7.852 8.175 11.716 0.2816 -0.1356 -0.3780 4401TIP3 H169777 7.942 8.196 11.691 0.4341 -0.0100 0.2450 4401TIP3 H269778 7.860 8.140 11.805 -0.1447 -1.3698 -0.8069 4402TIP3 OH269779 0.861 7.106 10.049 0.1430 0.0137 0.2496 4402TIP3 H169780 0.766 7.094 10.049 0.2500 -0.8982 0.0281 4402TIP3 H269781 0.891 7.057 9.973 0.6974 1.1735 -0.2967 4403TIP3 OH269782 8.550 7.705 11.609 0.1744 -0.3238 -0.0017 4403TIP3 H169783 8.606 7.646 11.660 0.4375 1.0845 1.4188 4403TIP3 H269784 8.491 7.744 11.673 -3.4589 -2.7034 -1.5963 4404TIP3 OH269785 5.527 7.454 13.130 -0.3527 0.4323 0.5595 4404TIP3 H169786 5.509 7.365 13.160 -1.9295 0.7416 0.6213 4404TIP3 H269787 5.526 7.507 13.210 -2.8381 0.9925 0.2386 4405TIP3 OH269788 0.412 11.403 8.898 -0.0973 0.4536 0.0101 4405TIP3 H169789 0.320 11.422 8.881 -0.0355 0.7597 0.0172 4405TIP3 H269790 0.447 11.483 8.938 0.4970 0.8504 -1.2284 4406TIP3 OH269791 2.867 8.544 12.830 0.0708 -0.4854 -0.0823 4406TIP3 H169792 2.956 8.557 12.796 0.5871 -1.2949 0.8837 4406TIP3 H269793 2.880 8.496 12.912 -1.1463 0.9239 0.9935 4407TIP3 OH269794 6.081 11.124 12.240 0.3347 0.1552 -0.3550 4407TIP3 H169795 6.037 11.078 12.312 0.6458 1.2701 0.5949 4407TIP3 H269796 6.161 11.159 12.280 0.3419 1.0833 -1.1520 4408TIP3 OH269797 6.355 0.066 10.804 -0.1454 -0.3002 0.1523 4408TIP3 H169798 6.345 0.003 10.876 -2.3724 0.9951 1.0763 4408TIP3 H269799 6.440 0.045 10.766 0.0798 -2.5476 1.6832 4409TIP3 OH269800 8.089 10.788 2.818 -0.0058 0.0352 0.2143 4409TIP3 H169801 8.094 10.799 2.913 -0.2554 2.5725 0.0007 4409TIP3 H269802 8.157 10.846 2.784 0.6231 -1.4322 -1.1828 4410TIP3 OH269803 10.596 2.239 3.537 -0.1226 -0.0362 0.2035 4410TIP3 H169804 10.532 2.180 3.577 0.8621 -0.9675 0.4387 4410TIP3 H269805 10.627 2.193 3.460 -0.7489 1.0248 -0.7103 4411TIP3 OH269806 5.323 0.236 10.875 -0.3011 -0.1296 0.2335 4411TIP3 H169807 5.314 0.175 10.949 -1.1164 -0.2034 0.0777 4411TIP3 H269808 5.233 0.260 10.853 0.0107 1.5407 0.6279 4412TIP3 OH269809 9.674 7.218 13.368 0.3723 -0.1614 0.2003 4412TIP3 H169810 9.600 7.238 13.311 1.3497 -2.2213 -2.0129 4412TIP3 H269811 9.740 7.181 13.309 2.4173 -0.2077 2.3589 4413TIP3 OH269812 6.725 4.975 1.845 0.2855 0.4262 0.9347 4413TIP3 H169813 6.816 4.990 1.820 0.4984 -2.6553 -0.5771 4413TIP3 H269814 6.674 5.031 1.786 1.0876 -1.4758 -1.7182 4414TIP3 OH269815 11.389 3.830 9.308 -0.4819 -0.0918 -0.2155 4414TIP3 H169816 11.393 3.742 9.346 2.0778 0.2464 0.5084 4414TIP3 H269817 11.444 3.824 9.229 -0.2338 0.8500 -0.1297 4415TIP3 OH269818 5.635 10.775 11.626 0.3457 0.1843 -0.4522 4415TIP3 H169819 5.660 10.687 11.655 1.9270 1.0048 0.8401 4415TIP3 H269820 5.674 10.783 11.539 0.5098 -0.2773 -0.4267 4416TIP3 OH269821 0.567 6.222 11.975 0.3713 0.4171 -0.4728 4416TIP3 H169822 0.661 6.207 11.984 0.2742 0.2933 0.4195 4416TIP3 H269823 0.537 6.150 11.920 0.3927 -1.0943 1.3861 4417TIP3 OH269824 3.123 7.543 8.808 0.1003 -0.1384 -0.7148 4417TIP3 H169825 3.153 7.532 8.718 -1.2740 -0.9821 -1.0945 4417TIP3 H269826 3.092 7.456 8.834 -0.4222 0.3207 0.2385 4418TIP3 OH269827 3.295 6.593 2.822 -0.3517 0.1533 0.9484 4418TIP3 H169828 3.308 6.538 2.900 -1.2830 0.5019 1.3674 4418TIP3 H269829 3.367 6.656 2.825 1.1135 -1.3898 0.1177 4419TIP3 OH269830 4.599 1.886 10.010 0.1031 -0.3338 0.1188 4419TIP3 H169831 4.678 1.908 9.961 -0.0554 0.2462 0.1152 4419TIP3 H269832 4.569 1.969 10.046 0.4132 -0.8001 1.5087 4420TIP3 OH269833 8.203 9.183 10.293 0.7581 -0.6176 0.0685 4420TIP3 H169834 8.121 9.157 10.335 -0.3699 -0.5861 -2.0178 4420TIP3 H269835 8.206 9.278 10.304 0.5396 -0.6209 0.1665 4421TIP3 OH269836 8.037 4.532 9.414 0.1851 0.5572 -0.1285 4421TIP3 H169837 8.079 4.526 9.500 0.0461 1.1575 -0.0132 4421TIP3 H269838 7.990 4.449 9.404 -0.8442 0.9909 0.9363 4422TIP3 OH269839 3.192 7.217 11.897 -0.2205 -0.2432 -0.2526 4422TIP3 H169840 3.242 7.201 11.817 -1.3274 0.5495 -1.1363 4422TIP3 H269841 3.187 7.131 11.939 0.3266 -0.6948 -1.0776 4423TIP3 OH269842 0.443 5.884 10.611 0.1187 0.3418 -0.0821 4423TIP3 H169843 0.536 5.902 10.623 -0.2910 2.0535 0.8309 4423TIP3 H269844 0.419 5.929 10.530 0.3265 -1.1760 -1.0214 4424TIP3 OH269845 9.706 11.533 9.329 -0.6705 -0.6496 0.9164 4424TIP3 H169846 9.637 11.586 9.290 0.1233 -0.5262 -0.3789 4424TIP3 H269847 9.661 11.455 9.362 -1.4590 -0.5018 0.2235 4425TIP3 OH269848 10.530 4.749 1.748 0.2623 -0.5279 -0.1071 4425TIP3 H169849 10.616 4.709 1.754 0.0128 -1.1258 -0.4647 4425TIP3 H269850 10.513 4.784 1.835 0.5778 -1.0112 0.1470 4426TIP3 OH269851 2.831 8.750 13.452 -0.4121 0.2017 -0.6196 4426TIP3 H169852 2.748 8.758 13.499 0.0533 1.0249 0.0847 4426TIP3 H269853 2.893 8.801 13.504 0.2314 0.7326 -1.8669 4427TIP3 OH269854 2.135 9.974 9.682 -0.3372 0.4905 -0.2367 4427TIP3 H169855 2.149 9.891 9.729 -3.2482 -0.1559 -0.3275 4427TIP3 H269856 2.165 9.956 9.593 0.6788 0.1545 0.1495 4428TIP3 OH269857 0.492 5.533 9.372 -0.0255 -0.4732 0.5202 4428TIP3 H169858 0.564 5.472 9.387 0.4894 0.2451 1.0604 4428TIP3 H269859 0.535 5.619 9.366 -0.8523 -0.0027 1.0939 4429TIP3 OH269860 7.520 3.825 2.629 -0.3694 0.2660 0.3547 4429TIP3 H169861 7.455 3.870 2.682 -1.6625 -0.3031 -0.6902 4429TIP3 H269862 7.517 3.869 2.544 -0.4465 -0.6909 -0.1554 4430TIP3 OH269863 0.293 4.450 11.389 0.1317 -0.2762 -0.2186 4430TIP3 H169864 0.300 4.510 11.463 -0.7993 2.5636 -2.3082 4430TIP3 H269865 0.384 4.423 11.372 0.7054 1.3163 0.1819 4431TIP3 OH269866 6.573 4.078 13.175 0.8135 -0.6640 -0.1292 4431TIP3 H169867 6.619 4.050 13.096 -1.7221 -2.2002 -1.1837 4431TIP3 H269868 6.481 4.072 13.153 -0.0176 2.6169 1.7510 4432TIP3 OH269869 3.871 6.086 10.200 -0.4119 0.4515 0.1523 4432TIP3 H169870 3.896 6.005 10.156 -0.0946 0.7108 -0.1499 4432TIP3 H269871 3.821 6.135 10.134 0.0784 0.8478 0.0757 4433TIP3 OH269872 10.699 6.588 10.653 0.5646 -0.2654 -0.4749 4433TIP3 H169873 10.675 6.510 10.602 -2.2608 -0.0465 0.3461 4433TIP3 H269874 10.701 6.659 10.589 1.3431 -0.7086 -0.9457 4434TIP3 OH269875 9.889 -0.002 10.052 -0.1788 0.3072 -0.2136 4434TIP3 H169876 9.810 -0.043 10.086 0.2214 0.2433 0.6961 4434TIP3 H269877 9.859 0.058 9.984 -1.0509 0.5633 0.3841 4435TIP3 OH269878 4.286 2.787 9.981 -0.1699 -0.5719 -0.2277 4435TIP3 H169879 4.344 2.713 9.996 1.2713 0.4298 -0.6958 4435TIP3 H269880 4.309 2.819 9.895 -1.6995 -0.3562 -0.5938 4436TIP3 OH269881 10.507 8.688 11.314 -0.4040 -0.2049 -0.0590 4436TIP3 H169882 10.416 8.691 11.346 -1.0955 -2.9412 -1.4155 4436TIP3 H269883 10.560 8.701 11.391 -1.9666 0.7286 0.9130 4437TIP3 OH269884 2.851 6.817 0.504 -0.3655 -0.3517 -0.1809 4437TIP3 H169885 2.920 6.851 0.447 -0.9204 -0.5345 -0.9750 4437TIP3 H269886 2.897 6.761 0.566 0.1822 -0.6606 -0.8468 4438TIP3 OH269887 8.582 6.522 13.467 0.3971 -0.0884 -0.2666 4438TIP3 H169888 8.539 6.594 13.514 0.4324 0.4609 -1.0628 4438TIP3 H269889 8.617 6.466 13.537 2.3227 1.8214 0.4407 4439TIP3 OH269890 4.690 2.982 11.983 0.7363 -0.1861 -0.4080 4439TIP3 H169891 4.604 3.023 11.990 1.5610 1.3107 2.6012 4439TIP3 H269892 4.702 2.938 12.067 2.3700 -1.5332 -1.2932 4440TIP3 OH269893 10.548 9.685 13.517 -0.4385 0.1207 0.1245 4440TIP3 H169894 10.519 9.615 13.576 -1.5958 1.6329 1.4469 4440TIP3 H269895 10.489 9.678 13.442 -1.6732 0.6566 0.9998 4441TIP3 OH269896 9.601 6.503 10.821 0.2447 0.2747 -0.1442 4441TIP3 H169897 9.544 6.574 10.791 0.6403 0.0819 -1.4046 4441TIP3 H269898 9.624 6.528 10.911 1.6844 2.6123 -1.0524 4442TIP3 OH269899 4.096 6.562 10.997 0.7987 0.0258 0.2343 4442TIP3 H169900 4.044 6.513 11.060 1.1964 0.6203 1.0404 4442TIP3 H269901 4.140 6.629 11.049 2.0436 -0.1991 -0.4992 4443TIP3 OH269902 1.481 8.777 9.167 0.0353 -0.4432 0.0236 4443TIP3 H169903 1.453 8.862 9.134 1.8837 1.3166 2.5941 4443TIP3 H269904 1.559 8.796 9.218 -1.1675 -3.2123 3.2335 4444TIP3 OH269905 7.435 7.284 8.738 -0.6078 0.0568 0.2507 4444TIP3 H169906 7.488 7.238 8.803 -1.5456 0.0556 1.0242 4444TIP3 H269907 7.472 7.257 8.654 -0.7634 -1.6580 0.7035 4445TIP3 OH269908 1.768 2.522 1.054 -0.1426 -0.4700 0.3892 4445TIP3 H169909 1.692 2.501 1.000 -0.5776 -1.8263 1.4683 4445TIP3 H269910 1.836 2.461 1.026 -0.0463 -0.4945 0.6680 4446TIP3 OH269911 0.912 4.927 9.198 0.5827 0.0777 -0.1806 4446TIP3 H169912 0.935 4.990 9.267 0.0486 -1.0262 1.0529 4446TIP3 H269913 0.982 4.862 9.202 0.1783 -0.3584 -0.2164 4447TIP3 OH269914 4.781 5.739 10.175 0.3352 -0.2459 0.1363 4447TIP3 H169915 4.694 5.700 10.174 0.6198 -0.9275 -1.4741 4447TIP3 H269916 4.834 5.678 10.225 0.3484 -0.9686 -0.7359 4448TIP3 OH269917 9.378 5.109 2.337 -0.0960 0.0114 0.0693 4448TIP3 H169918 9.472 5.096 2.341 -0.2063 -0.6938 0.8190 4448TIP3 H269919 9.351 5.114 2.429 -0.6938 0.9516 -0.1499 4449TIP3 OH269920 2.927 0.137 11.023 0.1117 0.0824 0.0958 4449TIP3 H169921 2.950 0.178 10.940 -2.2030 1.0343 -0.1662 4449TIP3 H269922 2.991 0.067 11.035 0.7434 0.1838 -2.2970 4450TIP3 OH269923 11.147 6.541 10.656 -0.1563 -0.2974 0.3540 4450TIP3 H169924 11.085 6.598 10.702 -1.3292 -0.9151 -0.4030 4450TIP3 H269925 11.137 6.456 10.698 0.7888 -0.2286 0.7515 4451TIP3 OH269926 8.699 4.473 11.506 -0.4065 -0.2765 -0.0165 4451TIP3 H169927 8.705 4.489 11.601 -1.1194 -0.0262 -0.0107 4451TIP3 H269928 8.612 4.505 11.482 -0.2331 -0.3564 -0.7569 4452TIP3 OH269929 2.684 8.354 10.892 0.1997 -0.4003 -0.3033 4452TIP3 H169930 2.759 8.304 10.860 0.7584 0.5876 -0.5904 4452TIP3 H269931 2.632 8.373 10.813 -0.8540 -1.8371 0.0032 4453TIP3 OH269932 2.719 9.658 2.574 -0.0608 -0.4649 0.0747 4453TIP3 H169933 2.790 9.723 2.581 1.4812 -2.1053 0.3756 4453TIP3 H269934 2.689 9.666 2.483 -0.1916 0.9381 0.2175 4454TIP3 OH269935 8.925 4.256 11.154 -0.2581 -0.4999 0.1256 4454TIP3 H169936 8.858 4.255 11.223 0.7812 -1.1610 1.1628 4454TIP3 H269937 8.879 4.223 11.076 -1.0028 -1.5581 0.9706 4455TIP3 OH269938 3.801 9.198 9.905 0.2763 -0.1423 0.2285 4455TIP3 H169939 3.745 9.261 9.860 -1.3934 -1.6487 0.0820 4455TIP3 H269940 3.862 9.167 9.838 0.4375 0.5609 0.0484 4456TIP3 OH269941 5.428 4.961 11.685 -0.1039 -0.3228 -0.2695 4456TIP3 H169942 5.472 5.035 11.727 -1.6208 0.2095 0.4823 4456TIP3 H269943 5.461 4.961 11.595 -0.3367 1.5141 -0.3960 4457TIP3 OH269944 2.521 9.744 3.406 -0.1174 -0.0612 -0.6434 4457TIP3 H169945 2.564 9.681 3.463 -1.6704 0.7080 1.5389 4457TIP3 H269946 2.442 9.699 3.377 -1.6612 0.9958 1.5859 4458TIP3 OH269947 0.517 4.343 10.941 0.3903 -0.2386 -0.5556 4458TIP3 H169948 0.522 4.292 11.022 2.4107 0.5134 -0.1466 4458TIP3 H269949 0.501 4.433 10.970 2.3629 0.2554 -0.8375 4459TIP3 OH269950 4.127 9.473 9.665 -0.4864 0.3036 0.0191 4459TIP3 H169951 4.221 9.475 9.681 -0.5344 -0.0699 0.3788 4459TIP3 H269952 4.115 9.516 9.581 0.0885 -0.3366 -0.3988 4460TIP3 OH269953 7.529 1.554 0.307 -0.2880 -0.2629 0.1452 4460TIP3 H169954 7.595 1.491 0.277 -0.0949 0.3330 -0.7272 4460TIP3 H269955 7.464 1.501 0.354 0.4355 -0.9537 0.3810 4461TIP3 OH269956 4.002 7.936 8.552 -0.5861 0.3667 0.2395 4461TIP3 H169957 4.067 7.989 8.598 -1.1761 0.1269 1.3813 4461TIP3 H269958 4.002 7.852 8.598 -0.6385 -0.1598 -0.6940 4462TIP3 OH269959 4.435 4.568 12.343 -0.2908 0.3444 -0.2174 4462TIP3 H169960 4.506 4.628 12.367 -0.7825 0.3006 1.4560 4462TIP3 H269961 4.397 4.541 12.426 -2.3836 0.4824 -1.0605 4463TIP3 OH269962 7.081 3.814 11.982 -0.1802 0.2673 -0.1883 4463TIP3 H169963 7.132 3.735 11.999 -0.1260 0.6701 1.6429 4463TIP3 H269964 6.996 3.781 11.951 -0.1223 -0.5090 0.4602 4464TIP3 OH269965 9.657 2.864 11.913 0.1818 -0.1644 -0.1444 4464TIP3 H169966 9.703 2.924 11.854 0.8119 -1.1404 -0.6773 4464TIP3 H269967 9.678 2.895 12.001 1.1152 -0.0584 -0.4013 4465TIP3 OH269968 5.291 1.289 11.453 -0.2329 -0.7761 -0.3024 4465TIP3 H169969 5.310 1.252 11.368 0.7137 -0.0652 -0.4180 4465TIP3 H269970 5.377 1.302 11.494 -0.6856 -1.5984 0.9827 4466TIP3 OH269971 7.389 0.492 11.754 -0.0878 0.0816 0.3064 4466TIP3 H169972 7.454 0.429 11.723 0.3727 0.9443 -0.5052 4466TIP3 H269973 7.433 0.577 11.750 -1.1114 0.6273 0.1690 4467TIP3 OH269974 4.410 8.820 11.854 -0.0456 0.2172 -0.5775 4467TIP3 H169975 4.442 8.739 11.894 2.6025 0.8600 -1.2161 4467TIP3 H269976 4.428 8.888 11.920 -2.1976 0.3759 -0.0668 4468TIP3 OH269977 4.178 7.814 2.541 0.5324 -0.0918 0.3467 4468TIP3 H169978 4.238 7.837 2.612 -0.9506 0.5672 1.4419 4468TIP3 H269979 4.150 7.725 2.561 -2.5615 1.2198 2.6988 4469TIP3 OH269980 9.335 0.458 9.725 0.2958 0.1893 -0.3490 4469TIP3 H169981 9.285 0.531 9.761 -0.6763 -1.3726 1.6881 4469TIP3 H269982 9.273 0.412 9.668 0.4287 0.0990 -0.4222 4470TIP3 OH269983 8.055 4.753 10.115 -0.2318 0.5063 -0.2256 4470TIP3 H169984 8.044 4.847 10.099 0.3845 0.4258 -1.1359 4470TIP3 H269985 8.144 4.733 10.086 -0.8618 -0.6482 -1.4807 4471TIP3 OH269986 3.332 7.575 9.575 -0.4259 -0.1069 -0.0038 4471TIP3 H169987 3.391 7.542 9.506 0.4131 0.3297 0.4837 4471TIP3 H269988 3.262 7.510 9.580 -0.1191 -0.5135 -0.7722 4472TIP3 OH269989 8.762 2.034 9.350 -0.0114 -0.2486 0.1028 4472TIP3 H169990 8.830 1.989 9.300 2.0991 2.1953 0.5868 4472TIP3 H269991 8.779 2.127 9.335 -1.0776 0.5267 3.0678 4473TIP3 OH269992 0.174 6.126 13.176 0.4277 -0.3081 0.4311 4473TIP3 H169993 0.138 6.214 13.188 0.2417 -0.2415 -0.5817 4473TIP3 H269994 0.210 6.126 13.087 1.5667 -0.8551 0.8588 4474TIP3 OH269995 5.506 11.367 10.241 1.1331 -0.1675 0.2486 4474TIP3 H169996 5.462 11.319 10.312 -0.4238 0.4463 -0.2735 4474TIP3 H269997 5.528 11.452 10.279 1.3444 -0.2599 0.3348 4475TIP3 OH269998 10.285 6.117 10.729 -0.1502 -0.7669 0.9446 4475TIP3 H169999 10.296 6.207 10.758 -0.2030 -1.0147 1.7552 4475TIP3 H270000 10.249 6.072 10.805 -0.4856 -1.3912 0.4276 4476TIP3 OH270001 6.917 7.504 11.501 0.2551 -0.0156 -0.7186 4476TIP3 H170002 6.884 7.594 11.497 -0.4243 -0.2921 -1.6736 4476TIP3 H270003 6.872 7.458 11.430 -0.4290 -1.4575 0.5941 4477TIP3 OH270004 5.929 7.965 11.961 0.5524 -0.1722 -0.0425 4477TIP3 H170005 5.888 7.880 11.945 0.6523 -1.1192 3.8101 4477TIP3 H270006 5.864 8.014 12.012 1.2212 1.3803 -0.6160 4478TIP3 OH270007 5.931 5.707 10.746 -0.2171 -0.7285 -0.6722 4478TIP3 H170008 5.971 5.757 10.817 0.7268 -1.2045 -0.8445 4478TIP3 H270009 5.863 5.764 10.712 -1.2879 -0.8207 1.1645 4479TIP3 OH270010 11.099 3.442 10.393 -0.3261 0.0436 -0.1801 4479TIP3 H170011 11.116 3.353 10.423 -0.5551 -0.0269 -0.2589 4479TIP3 H270012 11.137 3.446 10.305 1.7408 0.7110 0.6738 4480TIP3 OH270013 0.987 9.547 5.096 -0.1747 -0.5235 -0.4521 4480TIP3 H170014 1.004 9.639 5.113 -2.8432 -0.1353 0.6653 4480TIP3 H270015 0.954 9.545 5.006 -3.0260 0.1840 0.4695 4481TIP3 OH270016 9.998 8.164 4.119 -0.4381 -0.5903 0.4916 4481TIP3 H170017 9.981 8.224 4.192 0.8691 0.5211 -0.0860 4481TIP3 H270018 10.088 8.134 4.132 0.0100 0.0441 -0.9381 4482TIP3 OH270019 1.502 5.642 0.468 -0.2862 0.2083 -0.3181 4482TIP3 H170020 1.477 5.722 0.514 -1.2709 0.1166 -0.6630 4482TIP3 H270021 1.419 5.603 0.441 0.1211 -1.4961 0.7739 4483TIP3 OH270022 5.897 11.535 0.406 -0.1614 -0.2637 -0.0230 4483TIP3 H170023 5.915 11.490 0.324 -0.9221 -0.9190 0.1423 4483TIP3 H270024 5.819 11.588 0.388 0.7789 1.0682 -0.2337 4484TIP3 OH270025 4.408 7.261 9.003 0.7819 0.4142 0.1224 4484TIP3 H170026 4.476 7.226 8.945 -0.3863 0.9990 -1.6941 4484TIP3 H270027 4.369 7.184 9.044 0.7878 -0.1281 -0.8640 4485TIP3 OH270028 2.653 0.903 13.222 0.1926 -0.2116 -0.2682 4485TIP3 H170029 2.714 0.969 13.256 -0.5947 0.0691 0.6390 4485TIP3 H270030 2.570 0.923 13.265 -0.1695 -1.5160 -0.3396 4486TIP3 OH270031 2.432 1.837 12.139 0.3884 -0.0726 0.0753 4486TIP3 H170032 2.399 1.827 12.228 -0.8361 -1.0999 -0.4594 4486TIP3 H270033 2.379 1.908 12.102 0.2280 -0.2831 -0.1093 4487TIP3 OH270034 6.108 0.483 11.394 -0.3339 0.1864 -0.3276 4487TIP3 H170035 6.019 0.518 11.383 -0.5709 -0.3227 -0.0563 4487TIP3 H270036 6.102 0.393 11.365 -0.1046 -0.0918 0.4653 4488TIP3 OH270037 7.057 6.860 9.254 -0.2688 0.2187 -0.0309 4488TIP3 H170038 7.124 6.865 9.322 -0.7032 -0.7817 0.4825 4488TIP3 H270039 7.066 6.943 9.206 1.9803 -0.2996 -0.6009 4489TIP3 OH270040 8.891 6.584 1.799 -0.3222 0.0409 0.5095 4489TIP3 H170041 8.796 6.572 1.811 -0.1937 0.1314 1.8640 4489TIP3 H270042 8.900 6.677 1.780 -0.3974 0.4178 2.1591 4490TIP3 OH270043 7.845 5.368 9.461 -0.5929 -0.3594 -0.2134 4490TIP3 H170044 7.891 5.360 9.544 -0.1546 0.5403 -0.3539 4490TIP3 H270045 7.755 5.391 9.485 -0.0192 1.8809 0.0090 4491TIP3 OH270046 8.977 4.155 0.235 -0.0939 0.3991 0.5523 4491TIP3 H170047 8.962 4.213 0.310 -0.4711 -0.8749 1.5250 4491TIP3 H270048 8.890 4.143 0.197 0.2585 1.9655 -0.8627 4492TIP3 OH270049 8.169 7.903 9.447 0.2113 0.3129 -0.4470 4492TIP3 H170050 8.228 7.953 9.392 -0.6591 0.9355 -0.8369 4492TIP3 H270051 8.180 7.939 9.535 1.5498 -0.6354 -0.2003 4493TIP3 OH270052 7.309 2.510 11.389 -0.0833 -0.0920 0.3911 4493TIP3 H170053 7.213 2.507 11.392 -0.0505 -2.7149 2.1396 4493TIP3 H270054 7.334 2.557 11.468 0.0616 -0.2685 0.4518 4494TIP3 OH270055 9.576 10.965 9.479 -0.5938 -0.2438 0.1797 4494TIP3 H170056 9.496 11.017 9.489 -1.6579 -1.6795 -0.5598 4494TIP3 H270057 9.580 10.944 9.386 -0.2515 -1.5620 0.4672 4495TIP3 OH270058 6.410 10.605 12.103 0.2927 -0.1487 0.0323 4495TIP3 H170059 6.496 10.642 12.082 0.0799 0.0994 -0.3951 4495TIP3 H270060 6.371 10.670 12.162 -0.4555 0.7960 -1.4342 4496TIP3 OH270061 0.910 4.977 10.438 0.6876 -0.2793 -0.1901 4496TIP3 H170062 0.890 5.010 10.525 -0.0979 -0.4694 -0.2866 4496TIP3 H270063 0.980 4.914 10.451 0.6847 -0.1829 0.2829 4497TIP3 OH270064 4.728 4.600 11.961 0.0131 -0.0575 0.4797 4497TIP3 H170065 4.644 4.616 12.005 -0.2866 0.6390 -0.3265 4497TIP3 H270066 4.730 4.505 11.949 -0.6285 -0.0917 0.5796 4498TIP3 OH270067 9.723 4.027 9.330 0.2347 -0.2996 0.4696 4498TIP3 H170068 9.812 4.052 9.355 0.3887 -1.3237 1.0014 4498TIP3 H270069 9.713 4.060 9.240 1.1624 -0.2189 0.3884 4499TIP3 OH270070 3.408 6.700 10.836 0.7347 0.0306 -0.0019 4499TIP3 H170071 3.444 6.697 10.747 0.7422 -1.5780 0.0212 4499TIP3 H270072 3.483 6.726 10.891 0.9432 0.2038 -0.3638 4500TIP3 OH270073 10.781 4.486 10.596 0.6793 -0.0294 0.1356 4500TIP3 H170074 10.760 4.473 10.503 0.2324 3.4308 -0.3525 4500TIP3 H270075 10.875 4.499 10.598 0.6523 0.1642 0.1362 4501TIP3 OH270076 3.042 3.058 11.773 -0.2992 -0.7708 -0.0303 4501TIP3 H170077 3.006 3.009 11.699 -2.5984 0.9757 -0.1628 4501TIP3 H270078 2.968 3.069 11.833 0.4205 1.4678 0.5478 4502TIP3 OH270079 5.383 10.425 12.981 -0.0920 -0.1264 0.4241 4502TIP3 H170080 5.447 10.370 13.026 -0.7134 0.4406 2.0619 4502TIP3 H270081 5.315 10.363 12.953 0.1206 -0.4460 0.6032 4503TIP3 OH270082 10.177 8.934 9.201 -0.7375 0.1254 -0.1024 4503TIP3 H170083 10.191 9.023 9.234 -0.6979 0.5364 -1.1776 4503TIP3 H270084 10.154 8.883 9.279 -1.1092 1.1455 0.4835 4504TIP3 OH270085 5.341 2.682 0.938 -0.4751 0.1397 0.0920 4504TIP3 H170086 5.258 2.721 0.966 0.3690 2.1936 -0.0429 4504TIP3 H270087 5.384 2.751 0.887 0.4010 -1.5997 -1.6869 4505TIP3 OH270088 3.740 3.782 9.373 -0.1274 -0.4294 0.0054 4505TIP3 H170089 3.725 3.779 9.279 -0.0788 -0.3076 -0.0069 4505TIP3 H270090 3.814 3.723 9.388 -2.2980 -3.1900 0.4395 4506TIP3 OH270091 10.876 8.081 10.828 0.5548 0.0568 -0.2289 4506TIP3 H170092 10.852 8.013 10.765 0.6944 0.1774 -0.4121 4506TIP3 H270093 10.970 8.070 10.840 0.6399 0.4538 -0.5344 4507TIP3 OH270094 9.534 6.875 0.530 0.0553 0.6228 -0.1299 4507TIP3 H170095 9.556 6.905 0.442 0.5788 -0.0699 -0.2376 4507TIP3 H270096 9.611 6.827 0.560 -0.8229 -0.7751 -0.0266 4508TIP3 OH270097 5.602 6.382 10.679 -0.1958 -0.8039 0.8932 4508TIP3 H170098 5.691 6.375 10.645 -0.4030 -0.2349 0.1956 4508TIP3 H270099 5.556 6.305 10.645 -0.2900 -0.4544 0.2058 4509TIP3 OH270100 4.005 3.918 1.112 -0.0748 -0.1087 0.4628 4509TIP3 H170101 3.926 3.888 1.066 1.6275 -1.2469 -1.9903 4509TIP3 H270102 3.984 4.006 1.142 -1.6753 0.3913 -1.8212 4510TIP3 OH270103 0.388 9.122 12.054 -0.0827 -0.4469 -0.5809 4510TIP3 H170104 0.450 9.194 12.048 -0.6994 0.5564 2.7655 4510TIP3 H270105 0.306 9.164 12.082 -0.8884 -2.2868 -0.0492 4511TIP3 OH270106 8.560 3.838 10.016 -0.5294 -0.5816 0.4543 4511TIP3 H170107 8.588 3.927 10.038 1.0141 -1.1813 1.1015 4511TIP3 H270108 8.493 3.817 10.082 -0.7154 -0.0054 0.4543 4512TIP3 OH270109 10.910 6.839 11.347 0.2892 -0.5013 -0.2400 4512TIP3 H170110 10.830 6.814 11.395 1.4128 -0.5887 1.7076 4512TIP3 H270111 10.953 6.756 11.327 0.8135 -0.3958 0.4196 4513TIP3 OH270112 8.568 2.458 9.260 -0.3158 0.7019 0.0549 4513TIP3 H170113 8.529 2.545 9.275 -0.2497 0.8962 -0.8146 4513TIP3 H270114 8.507 2.415 9.200 -0.0478 0.3706 0.0193 4514TIP3 OH270115 3.980 6.128 8.506 -0.6145 0.5753 0.3304 4514TIP3 H170116 4.064 6.151 8.467 -0.0493 -0.4146 0.9535 4514TIP3 H270117 3.922 6.200 8.480 -0.4026 -0.2066 -2.7136 4515TIP3 OH270118 3.303 6.620 12.614 -0.4408 0.5083 0.1075 4515TIP3 H170119 3.339 6.623 12.526 0.4342 -1.6235 0.3195 4515TIP3 H270120 3.375 6.647 12.671 -0.3883 0.0463 0.2711 4516TIP3 OH270121 0.275 7.879 9.328 0.3878 -0.3896 -0.3161 4516TIP3 H170122 0.289 7.791 9.363 0.3567 -0.1793 0.2349 4516TIP3 H270123 0.183 7.880 9.302 -0.0338 -0.0330 1.1159 4517TIP3 OH270124 0.715 11.572 1.786 0.1958 -0.2214 -0.0706 4517TIP3 H170125 0.695 11.599 1.697 0.1625 0.1264 0.0393 4517TIP3 H270126 0.716 11.476 1.783 0.5567 -0.2059 -0.5227 4518TIP3 OH270127 7.826 0.177 3.593 0.4232 -0.2442 -0.4301 4518TIP3 H170128 7.816 0.216 3.506 0.8637 -0.2792 -0.5017 4518TIP3 H270129 7.901 0.118 3.583 -0.0697 -0.9145 -0.2572 4519TIP3 OH270130 7.802 10.340 1.846 0.0130 0.8257 -0.1958 4519TIP3 H170131 7.881 10.307 1.803 1.8911 1.4546 2.4937 4519TIP3 H270132 7.731 10.317 1.786 2.1204 -0.4072 -2.4294 4520TIP3 OH270133 3.751 8.486 12.751 0.2800 0.1175 -0.2579 4520TIP3 H170134 3.844 8.505 12.745 0.6128 -1.6078 -1.4217 4520TIP3 H270135 3.708 8.560 12.708 0.9471 1.7891 1.8342 4521TIP3 OH270136 3.311 6.433 12.063 0.9047 -0.0252 -0.1698 4521TIP3 H170137 3.277 6.344 12.071 0.9086 0.0850 1.2858 4521TIP3 H270138 3.337 6.457 12.152 0.0960 1.7495 -0.3693 4522TIP3 OH270139 0.398 7.210 12.748 0.2980 -0.5127 -0.3106 4522TIP3 H170140 0.435 7.256 12.672 -0.0975 0.6595 0.1797 4522TIP3 H270141 0.315 7.175 12.716 1.0192 -1.7358 -0.9480 4523TIP3 OH270142 2.040 1.235 1.499 -0.1112 -0.5056 0.1285 4523TIP3 H170143 2.129 1.241 1.533 0.9386 0.7201 -2.5208 4523TIP3 H270144 2.010 1.148 1.525 3.4877 -2.7835 -2.3795 4524TIP3 OH270145 7.585 0.598 10.623 -0.4700 -0.2136 -0.0289 4524TIP3 H170146 7.644 0.658 10.669 0.2316 -0.2154 -0.8950 4524TIP3 H270147 7.586 0.629 10.532 -0.2774 -1.3964 -0.4447 4525TIP3 OH270148 10.496 11.130 10.112 0.2136 -0.0645 -0.1408 4525TIP3 H170149 10.469 11.127 10.204 -0.7777 -1.4380 -0.4406 4525TIP3 H270150 10.531 11.218 10.100 0.2727 0.1751 1.5201 4526TIP3 OH270151 8.369 6.751 12.686 -0.1380 -0.0873 0.1873 4526TIP3 H170152 8.277 6.766 12.708 -0.1439 1.8200 -0.8763 4526TIP3 H270153 8.380 6.656 12.692 -1.9605 -0.2961 1.0923 4527TIP3 OH270154 1.229 3.147 13.345 0.2692 -0.6131 0.4611 4527TIP3 H170155 1.247 3.111 13.432 -0.6001 -0.9802 0.4984 4527TIP3 H270156 1.212 3.070 13.290 0.6985 -0.3788 -0.0149 4528TIP3 OH270157 10.293 3.877 8.532 -0.1329 -0.0409 -0.3628 4528TIP3 H170158 10.385 3.897 8.548 -0.5036 0.9978 0.6769 4528TIP3 H270159 10.263 3.949 8.477 -0.9456 1.1497 1.5417 4529TIP3 OH270160 9.540 4.812 8.582 0.1950 0.2316 -0.4703 4529TIP3 H170161 9.479 4.801 8.509 0.7094 -1.0299 -0.7405 4529TIP3 H270162 9.627 4.810 8.541 0.4642 0.4134 0.0789 4530TIP3 OH270163 10.700 0.062 3.007 -0.1346 0.1757 0.5354 4530TIP3 H170164 10.734 0.044 2.920 -3.0871 -1.5762 -0.4397 4530TIP3 H270165 10.754 0.008 3.066 0.8431 0.0788 -0.4310 4531TIP3 OH270166 3.320 9.663 13.492 -0.4272 -0.0024 -0.5371 4531TIP3 H170167 3.360 9.627 13.571 -1.5542 -0.4943 -0.1749 4531TIP3 H270168 3.325 9.758 13.504 -3.9097 0.0337 1.9360 4532TIP3 OH270169 5.432 4.951 12.306 0.1322 0.3273 0.0087 4532TIP3 H170170 5.514 4.903 12.321 -0.2761 -0.3068 0.2552 4532TIP3 H270171 5.459 5.031 12.260 0.9198 0.2714 0.3568 4533TIP3 OH270172 4.095 7.481 10.548 -0.3174 0.7002 0.9084 4533TIP3 H170173 4.175 7.449 10.589 0.2074 0.4976 -0.2300 4533TIP3 H270174 4.071 7.413 10.486 -1.0588 1.0195 0.8346 4534TIP3 OH270175 5.447 9.053 0.181 -0.4324 1.1115 -0.5094 4534TIP3 H170176 5.536 9.089 0.176 -0.5764 1.4081 -0.9970 4534TIP3 H270177 5.424 9.034 0.090 -0.1418 -0.7617 -0.2265 4535TIP3 OH270178 7.850 8.005 12.858 0.3380 0.0427 -0.8289 4535TIP3 H170179 7.834 8.097 12.841 2.0204 0.3365 -0.9470 4535TIP3 H270180 7.804 7.959 12.788 0.7183 0.8645 -1.6236 4536TIP3 OH270181 8.687 8.353 13.495 0.5036 -0.4245 -0.4751 4536TIP3 H170182 8.743 8.278 13.514 0.3052 -0.1197 1.5449 4536TIP3 H270183 8.608 8.315 13.456 -0.4466 -1.5549 2.3493 4537TIP3 OH270184 7.360 5.118 9.069 -0.2446 0.6049 0.0443 4537TIP3 H170185 7.303 5.112 8.993 -1.0064 -0.2176 0.6569 4537TIP3 H270186 7.352 5.033 9.112 -0.3180 1.2585 1.3844 4538TIP3 OH270187 0.836 8.806 9.099 0.0534 -0.3000 -0.0038 4538TIP3 H170188 0.856 8.748 9.025 -0.7583 -0.3508 -0.1945 4538TIP3 H270189 0.885 8.769 9.172 -0.2148 -1.0624 -0.1969 4539TIP3 OH270190 9.500 5.730 13.392 -0.1338 -0.2438 0.3093 4539TIP3 H170191 9.535 5.699 13.475 1.4648 -1.4573 -0.7427 4539TIP3 H270192 9.425 5.672 13.374 -0.6249 0.1712 0.9943 4540TIP3 OH270193 5.574 4.544 2.013 -0.0012 -0.0450 0.4928 4540TIP3 H170194 5.619 4.463 2.038 0.7260 0.6879 1.6460 4540TIP3 H270195 5.506 4.554 2.080 -0.1334 0.2733 0.3122 4541TIP3 OH270196 2.279 4.403 1.644 -0.0816 -0.2139 -0.5408 4541TIP3 H170197 2.357 4.356 1.613 0.0427 0.0919 -0.7001 4541TIP3 H270198 2.215 4.335 1.663 1.4177 -0.8532 3.1674 4542TIP3 OH270199 10.048 10.763 9.625 -0.3293 0.2941 -0.5340 4542TIP3 H170200 9.963 10.808 9.627 -1.8772 -2.4170 -0.5353 4542TIP3 H270201 10.043 10.706 9.548 1.4865 0.0014 -0.4829 4543TIP3 OH270202 6.869 4.238 8.844 -0.6300 -0.2517 0.3552 4543TIP3 H170203 6.902 4.259 8.756 2.3074 0.2328 1.4657 4543TIP3 H270204 6.878 4.320 8.893 -1.5424 -0.7096 1.3267 4544TIP3 OH270205 0.745 10.865 11.974 0.0424 0.5728 0.4820 4544TIP3 H170206 0.665 10.916 11.985 0.0791 0.6701 0.3032 4544TIP3 H270207 0.751 10.850 11.880 0.0392 0.2496 0.5324 4545TIP3 OH270208 4.002 4.793 11.578 -0.2680 -0.1317 0.0887 4545TIP3 H170209 3.957 4.850 11.640 -1.4792 1.4399 -2.0982 4545TIP3 H270210 3.933 4.735 11.545 -0.0008 0.0932 -0.8995 4546TIP3 OH270211 10.181 3.366 10.159 0.3952 0.1731 -0.0823 4546TIP3 H170212 10.163 3.293 10.218 0.2268 1.5074 1.6038 4546TIP3 H270213 10.163 3.331 10.071 0.2537 -1.7576 0.6576 4547TIP3 OH270214 9.920 1.275 10.628 -0.6620 0.0514 -0.4094 4547TIP3 H170215 9.887 1.208 10.569 1.4186 0.0558 -1.6994 4547TIP3 H270216 10.014 1.259 10.633 -0.7482 -0.3648 3.5109 4548TIP3 OH270217 2.749 6.227 10.902 -0.2856 0.1356 0.1797 4548TIP3 H170218 2.680 6.235 10.968 0.2168 -0.9119 0.8545 4548TIP3 H270219 2.822 6.278 10.938 -0.6470 1.1735 -0.4953 4549TIP3 OH270220 0.745 7.338 9.599 -0.0572 -0.3131 0.1045 4549TIP3 H170221 0.665 7.288 9.583 -1.7193 1.3052 2.5401 4549TIP3 H270222 0.754 7.395 9.523 -1.8554 0.1765 0.2116 4550TIP3 OH270223 5.970 6.257 9.769 0.2100 -0.0755 0.0960 4550TIP3 H170224 5.886 6.242 9.726 0.8047 0.5869 -1.3445 4550TIP3 H270225 6.024 6.183 9.744 0.4935 0.2073 -0.1409 4551TIP3 OH270226 5.193 1.930 10.499 0.2271 0.4152 0.1699 4551TIP3 H170227 5.263 1.994 10.513 -0.0998 0.8855 -0.2916 4551TIP3 H270228 5.181 1.888 10.584 0.8979 0.5029 0.3135 4552TIP3 OH270229 10.660 11.324 12.294 -1.1189 -0.0322 -0.2221 4552TIP3 H170230 10.743 11.278 12.310 -0.4722 0.7241 -1.3148 4552TIP3 H270231 10.684 11.397 12.237 -2.2166 1.3526 1.0270 4553TIP3 OH270232 11.010 5.959 1.033 0.3109 0.6006 0.4555 4553TIP3 H170233 11.065 5.938 1.108 -0.3952 -1.4367 0.4937 4553TIP3 H270234 11.033 5.892 0.968 -0.8853 0.7454 -0.1451 4554TIP3 OH270235 1.033 6.085 9.763 -0.2195 0.0015 -0.2508 4554TIP3 H170236 0.938 6.090 9.750 -0.3792 0.5142 0.9859 4554TIP3 H270237 1.054 5.992 9.755 -0.8274 -0.1157 -0.5272 4555TIP3 OH270238 1.906 8.043 11.033 -0.2353 0.3615 0.1147 4555TIP3 H170239 1.970 7.972 11.022 0.4931 0.8037 1.3454 4555TIP3 H270240 1.957 8.123 11.030 -0.9639 0.8220 -0.5150 4556TIP3 OH270241 5.947 2.701 10.960 -0.6545 0.0158 -0.1491 4556TIP3 H170242 5.995 2.696 10.877 -1.2160 -0.0320 -0.4748 4556TIP3 H270243 5.976 2.625 11.009 -0.8640 -0.3556 -0.5984 4557TIP3 OH270244 8.797 1.502 4.055 -0.2327 0.0107 -0.1382 4557TIP3 H170245 8.878 1.551 4.041 0.3304 0.0377 2.5673 4557TIP3 H270246 8.779 1.512 4.149 -0.4612 -4.3512 0.4936 4558TIP3 OH270247 2.338 1.534 8.934 0.4699 -0.3494 0.3201 4558TIP3 H170248 2.406 1.598 8.914 1.9557 -1.4680 1.5798 4558TIP3 H270249 2.266 1.556 8.874 1.4802 1.5642 -0.2660 4559TIP3 OH270250 1.713 5.887 12.804 0.7236 0.4609 -0.8434 4559TIP3 H170251 1.670 5.810 12.768 0.5398 0.4826 -0.6735 4559TIP3 H270252 1.806 5.874 12.786 0.6410 0.4361 -1.2515 4560TIP3 OH270253 1.493 1.617 13.050 0.0225 0.3099 -0.3503 4560TIP3 H170254 1.552 1.542 13.038 0.0220 0.3551 -0.6479 4560TIP3 H270255 1.508 1.645 13.140 -0.5806 -0.5623 0.0406 4561TIP3 OH270256 8.637 9.582 3.010 0.3219 -0.5378 0.2227 4561TIP3 H170257 8.600 9.509 2.961 -3.3052 1.6493 -0.6779 4561TIP3 H270258 8.719 9.602 2.965 0.2563 -2.5682 -0.9238 4562TIP3 OH270259 9.309 2.532 3.138 -0.4045 -0.0095 1.0235 4562TIP3 H170260 9.361 2.610 3.124 0.2006 -0.0870 2.5521 4562TIP3 H270261 9.298 2.494 3.051 0.3379 1.1138 0.4131 4563TIP3 OH270262 2.293 9.600 2.352 0.1907 1.0022 0.1067 4563TIP3 H170263 2.248 9.549 2.420 0.6416 2.0356 1.2062 4563TIP3 H270264 2.243 9.681 2.346 -1.2660 0.0393 -2.5114 4564TIP3 OH270265 2.626 6.619 1.983 0.0900 1.0659 -0.8654 4564TIP3 H170266 2.582 6.621 1.898 -0.5221 1.5246 -0.5472 4564TIP3 H270267 2.613 6.707 2.019 0.3690 0.8840 -0.3110 4565TIP3 OH270268 8.873 10.650 9.553 0.0291 0.8204 0.6252 4565TIP3 H170269 8.811 10.599 9.501 1.1556 0.1689 -0.1293 4565TIP3 H270270 8.847 10.634 9.644 0.2257 -0.9597 0.4008 4566TIP3 OH270271 8.012 5.079 9.625 -0.0153 1.0841 -0.1869 4566TIP3 H170272 7.982 5.039 9.543 0.6657 0.1546 -0.0011 4566TIP3 H270273 7.988 5.171 9.617 0.6937 1.1739 -1.7695 4567TIP3 OH270274 11.012 6.267 9.640 0.7145 0.3131 0.0018 4567TIP3 H170275 10.929 6.313 9.653 1.1906 0.9565 0.8136 4567TIP3 H270276 11.076 6.336 9.625 1.3026 -0.1174 0.4845 4568TIP3 OH270277 6.902 3.799 12.897 0.4140 -0.9481 0.5046 4568TIP3 H170278 6.921 3.809 12.990 -1.8529 0.2661 0.9242 4568TIP3 H270279 6.966 3.855 12.852 -0.8127 1.5693 1.6680 4569TIP3 OH270280 10.111 10.353 11.037 -0.0348 -0.1277 0.1636 4569TIP3 H170281 10.090 10.323 11.126 0.5490 -0.4445 0.1996 4569TIP3 H270282 10.033 10.399 11.008 -0.2753 -0.1284 0.8005 4570TIP3 OH270283 1.449 6.704 13.267 -0.6517 -0.3035 0.6516 4570TIP3 H170284 1.404 6.772 13.217 -0.9796 -0.8374 0.2134 4570TIP3 H270285 1.448 6.736 13.357 -0.6123 0.3734 0.4199 4571TIP3 OH270286 0.718 4.452 1.238 0.3861 0.0151 -0.2982 4571TIP3 H170287 0.713 4.405 1.321 0.0613 -0.5883 -0.6574 4571TIP3 H270288 0.707 4.384 1.171 -0.2503 0.6244 -0.8199 4572TIP3 OH270289 10.761 7.274 11.981 -0.3315 0.2066 -0.3025 4572TIP3 H170290 10.710 7.329 12.041 -0.6543 -0.8749 0.4331 4572TIP3 H270291 10.792 7.201 12.035 0.9196 0.1654 -1.0423 4573TIP3 OH270292 10.122 7.555 9.466 0.0619 -0.0190 -0.3396 4573TIP3 H170293 10.037 7.587 9.434 0.3342 0.1784 -0.8646 4573TIP3 H270294 10.138 7.476 9.415 0.1714 -0.0807 -0.2075 4574TIP3 OH270295 4.440 5.940 11.500 0.1141 -0.3467 0.3828 4574TIP3 H170296 4.444 6.006 11.431 2.1980 -1.3065 -0.5130 4574TIP3 H270297 4.394 5.983 11.572 -0.7611 1.2072 -1.0446 4575TIP3 OH270298 2.122 1.642 4.679 0.6042 0.9632 0.4190 4575TIP3 H170299 2.060 1.582 4.720 0.0266 -0.2167 -1.9438 4575TIP3 H270300 2.192 1.653 4.743 -0.7800 0.2256 2.1215 4576TIP3 OH270301 7.885 7.748 9.100 0.1833 0.2224 -0.1755 4576TIP3 H170302 7.927 7.820 9.053 0.5493 0.6570 0.8046 4576TIP3 H270303 7.792 7.756 9.076 0.1931 1.1137 0.0199 4577TIP3 OH270304 4.709 5.904 9.541 0.3563 -0.4767 0.1753 4577TIP3 H170305 4.618 5.907 9.512 0.3568 -1.2376 0.0816 4577TIP3 H270306 4.760 5.887 9.462 0.7050 1.1426 0.0194 4578TIP3 OH270307 11.254 0.829 0.103 -0.7318 0.1506 -0.4222 4578TIP3 H170308 11.221 0.783 0.025 -2.0945 2.4924 -1.3323 4578TIP3 H270309 11.213 0.783 0.177 2.2613 -3.5208 -0.7392 4579TIP3 OH270310 1.764 4.314 4.352 0.2811 0.3186 0.1333 4579TIP3 H170311 1.692 4.265 4.312 2.6256 -2.9735 -0.3961 4579TIP3 H270312 1.824 4.333 4.280 0.0333 3.1091 0.5443 4580TIP3 OH270313 2.902 1.260 10.398 -0.2354 0.0121 0.1124 4580TIP3 H170314 2.977 1.287 10.347 0.0910 -0.5304 0.2967 4580TIP3 H270315 2.935 1.253 10.488 -0.6466 0.3353 0.2945 4581TIP3 OH270316 0.555 6.638 0.356 -0.2826 0.4127 0.2118 4581TIP3 H170317 0.552 6.641 0.452 -1.6008 0.7035 0.1844 4581TIP3 H270318 0.649 6.638 0.335 0.0824 -1.6723 1.5273 4582TIP3 OH270319 3.960 8.545 12.033 0.8253 -0.4757 0.9970 4582TIP3 H170320 3.887 8.603 12.009 0.4347 -0.4823 2.1072 4582TIP3 H270321 4.017 8.546 11.956 1.0691 1.7554 1.1523 4583TIP3 OH270322 1.070 8.612 10.600 0.1324 -0.0355 -0.0271 4583TIP3 H170323 1.134 8.655 10.657 -0.2321 -1.3654 1.4574 4583TIP3 H270324 1.121 8.582 10.525 0.5127 2.2857 -0.8077 4584TIP3 OH270325 7.969 10.143 11.995 0.2149 -0.3545 0.7967 4584TIP3 H170326 7.973 10.209 12.064 -1.2225 -0.9737 1.5004 4584TIP3 H270327 7.927 10.067 12.035 0.0472 -1.0046 -0.5381 4585TIP3 OH270328 6.259 1.112 9.845 -0.3088 0.0952 -0.5353 4585TIP3 H170329 6.173 1.095 9.806 -0.6285 -0.0793 0.2100 4585TIP3 H270330 6.291 1.026 9.870 0.5409 0.0561 -1.7096 4586TIP3 OH270331 10.822 6.753 9.055 0.4478 0.1870 -0.1308 4586TIP3 H170332 10.870 6.814 9.000 0.1689 0.4035 -0.1366 4586TIP3 H270333 10.871 6.751 9.138 -0.0536 1.1273 0.2014 4587TIP3 OH270334 3.032 7.050 3.289 0.5822 -0.2049 0.1226 4587TIP3 H170335 2.984 7.111 3.233 0.2080 -1.6438 -1.1791 4587TIP3 H270336 3.093 7.007 3.230 0.4573 -1.4748 0.8887 4588TIP3 OH270337 8.330 6.440 2.489 0.0349 0.2488 0.5665 4588TIP3 H170338 8.370 6.385 2.556 0.3434 -1.9879 -1.3273 4588TIP3 H270339 8.396 6.505 2.469 1.4855 -1.3819 -0.1875 4589TIP3 OH270340 5.283 6.816 3.867 0.0365 0.0060 -0.0391 4589TIP3 H170341 5.344 6.778 3.931 0.2584 -0.1713 -0.3556 4589TIP3 H270342 5.196 6.793 3.900 0.1474 0.0476 0.2837 4590TIP3 OH270343 2.621 2.884 12.065 -0.1432 -0.1876 -0.0898 4590TIP3 H170344 2.666 2.864 11.982 -0.8292 -0.0955 -0.4874 4590TIP3 H270345 2.650 2.815 12.125 1.2344 0.3707 -0.0721 4591TIP3 OH270346 4.730 8.292 10.368 0.4617 0.2124 0.5897 4591TIP3 H170347 4.687 8.282 10.283 0.9260 0.9284 0.2682 4591TIP3 H270348 4.658 8.291 10.431 0.2319 -2.4414 0.4143 4592TIP3 OH270349 0.832 8.518 2.590 0.1325 -0.3422 -0.1185 4592TIP3 H170350 0.788 8.522 2.505 -0.0549 -1.8262 -0.1208 4592TIP3 H270351 0.762 8.527 2.654 0.0585 -0.8562 -0.1247 4593TIP3 OH270352 5.615 0.217 11.075 -0.3665 0.3732 -0.0878 4593TIP3 H170353 5.682 0.283 11.094 1.1673 -1.4718 1.3612 4593TIP3 H270354 5.630 0.194 10.983 0.7331 0.3125 0.0895 4594TIP3 OH270355 5.117 7.183 10.018 0.1930 -0.0244 0.4607 4594TIP3 H170356 5.076 7.102 10.046 0.0433 0.1941 0.8732 4594TIP3 H270357 5.209 7.159 10.002 -0.4617 -1.0261 -2.5537 4595TIP3 OH270358 2.416 5.410 0.606 0.3081 -0.4123 0.2015 4595TIP3 H170359 2.483 5.366 0.658 1.0440 -0.9183 -1.1137 4595TIP3 H270360 2.345 5.346 0.600 -0.4114 0.2145 1.7939 4596TIP3 OH270361 0.460 8.507 0.762 -0.5931 0.0670 -0.2498 4596TIP3 H170362 0.382 8.534 0.810 -3.1212 -3.9562 -1.5997 4596TIP3 H270363 0.460 8.561 0.683 -0.7337 1.5175 0.7098 4597TIP3 OH270364 2.554 7.373 11.859 -0.3849 0.0354 -0.4543 4597TIP3 H170365 2.573 7.279 11.865 1.4004 0.4837 2.3086 4597TIP3 H270366 2.601 7.402 11.780 -0.4974 -1.2670 -1.0244 4598TIP3 OH270367 3.609 9.156 12.026 -0.0617 0.1660 -0.0492 4598TIP3 H170368 3.703 9.148 12.015 0.3719 2.7473 1.0124 4598TIP3 H270369 3.584 9.228 11.967 -1.7565 -1.7331 -1.7903 4599TIP3 OH270370 10.488 5.458 2.448 0.4361 0.1011 0.1430 4599TIP3 H170371 10.549 5.385 2.463 -0.4300 -0.4801 0.9613 4599TIP3 H270372 10.522 5.501 2.370 0.5595 -1.6375 -0.8228 4600TIP3 OH270373 0.370 9.057 9.529 0.2426 0.3150 -0.1222 4600TIP3 H170374 0.301 9.046 9.594 -1.1552 2.2144 -1.1858 4600TIP3 H270375 0.405 8.969 9.516 -2.5676 -0.8941 -0.1440 4601TIP3 OH270376 5.372 10.615 13.186 0.1275 -0.1038 0.6055 4601TIP3 H170377 5.294 10.586 13.235 1.2589 -2.0851 1.3647 4601TIP3 H270378 5.386 10.545 13.122 0.2299 1.1666 -0.8028 4602TIP3 OH270379 10.447 6.570 12.840 0.1413 0.1078 -0.2440 4602TIP3 H170380 10.534 6.529 12.840 0.9391 1.7146 0.3238 4602TIP3 H270381 10.406 6.539 12.921 0.6003 0.1803 0.0211 4603TIP3 OH270382 6.706 1.498 13.310 -0.5712 0.1145 -0.9368 4603TIP3 H170383 6.646 1.570 13.327 0.5618 1.5051 -2.4085 4603TIP3 H270384 6.656 1.437 13.256 -1.0972 0.5506 -0.9518 4604TIP3 OH270385 7.579 0.780 3.375 -0.2916 0.8151 -0.3727 4604TIP3 H170386 7.506 0.837 3.397 -0.0180 1.0450 -0.0432 4604TIP3 H270387 7.654 0.819 3.419 0.5268 1.9326 -2.6431 4605TIP3 OH270388 5.632 0.491 9.810 0.8844 0.1011 -0.7357 4605TIP3 H170389 5.544 0.513 9.780 0.8041 -0.1129 -0.6650 4605TIP3 H270390 5.625 0.399 9.837 1.4846 -0.3718 -2.0936 4606TIP3 OH270391 7.503 9.002 13.390 -0.4334 0.1638 -0.0883 4606TIP3 H170392 7.413 9.035 13.395 -0.2577 0.6611 -0.1177 4606TIP3 H270393 7.502 8.920 13.439 -0.5238 0.9865 1.3294 4607TIP3 OH270394 9.932 6.980 11.130 -0.1259 -0.1105 0.0214 4607TIP3 H170395 9.968 7.066 11.105 1.1494 0.3555 3.0199 4607TIP3 H270396 9.981 6.917 11.076 -0.2385 0.9247 -1.3672 4608TIP3 OH270397 8.078 8.652 9.684 0.3868 0.3686 0.2693 4608TIP3 H170398 8.076 8.587 9.754 -1.6233 0.7276 0.5928 4608TIP3 H270399 8.103 8.602 9.606 -1.0085 -0.8010 0.5299 4609TIP3 OH270400 2.250 10.976 12.603 -0.1852 0.0596 -0.6113 4609TIP3 H170401 2.297 10.893 12.614 -0.8925 -0.7208 -2.8454 4609TIP3 H270402 2.212 10.994 12.689 1.4813 -0.9574 0.3987 4610TIP3 OH270403 4.971 4.684 12.156 0.3449 -0.0148 -0.5066 4610TIP3 H170404 4.916 4.733 12.095 -1.7309 -0.1471 1.1429 4610TIP3 H270405 5.017 4.752 12.206 0.0971 0.1642 -0.5191 4611TIP3 OH270406 4.603 8.893 10.083 -0.6076 -0.1744 0.2657 4611TIP3 H170407 4.535 8.959 10.094 0.0089 0.5100 0.0787 4611TIP3 H270408 4.682 8.934 10.118 0.4615 0.4180 -2.5694 4612TIP3 OH270409 6.234 8.671 5.189 -0.3144 0.2937 -0.3216 4612TIP3 H170410 6.258 8.654 5.280 -0.2984 1.1244 -0.1653 4612TIP3 H270411 6.138 8.673 5.190 -0.2985 1.4934 -0.0887 4613TIP3 OH270412 3.324 6.893 10.656 -0.1586 -0.5561 -0.6031 4613TIP3 H170413 3.293 6.888 10.746 1.2578 -1.4260 -0.1458 4613TIP3 H270414 3.396 6.956 10.658 -0.3993 -0.2514 -1.2189 4614TIP3 OH270415 6.446 1.569 10.025 0.5551 0.0844 -0.6400 4614TIP3 H170416 6.428 1.483 9.987 0.1183 -1.1327 2.0938 4614TIP3 H270417 6.379 1.626 9.986 -0.6127 -1.3409 -0.8259 4615TIP3 OH270418 9.234 4.448 9.151 -0.0807 -0.1672 -0.1192 4615TIP3 H170419 9.166 4.511 9.129 -1.3380 -1.1130 0.8979 4615TIP3 H270420 9.271 4.421 9.066 0.0290 1.4147 -0.5936 4616TIP3 OH270421 8.628 1.681 10.535 -0.3261 0.1992 -0.0497 4616TIP3 H170422 8.714 1.653 10.503 -0.7817 -1.3874 0.0406 4616TIP3 H270423 8.611 1.627 10.611 -1.0411 1.1133 0.4677 4617TIP3 OH270424 6.803 10.348 13.013 -0.2467 -0.0444 -0.5457 4617TIP3 H170425 6.743 10.382 12.946 -0.8874 0.1140 0.1017 4617TIP3 H270426 6.819 10.257 12.987 -0.0997 0.1597 -1.1844 4618TIP3 OH270427 0.495 10.422 9.498 -0.1429 0.1455 0.2488 4618TIP3 H170428 0.576 10.375 9.519 0.5420 1.0301 -0.3383 4618TIP3 H270429 0.474 10.395 9.409 -0.9303 -0.6604 0.6626 4619TIP3 OH270430 2.570 7.805 13.066 -1.2414 -0.4580 -0.6239 4619TIP3 H170431 2.554 7.810 13.160 1.7050 0.7464 -0.0451 4619TIP3 H270432 2.608 7.718 13.053 4.5588 1.3886 0.7681 4620TIP3 OH270433 4.776 7.007 10.349 -0.4683 1.0146 0.1347 4620TIP3 H170434 4.704 7.069 10.338 -0.9925 0.4958 0.5808 4620TIP3 H270435 4.807 6.990 10.260 -1.7424 0.2719 -0.2021 4621TIP3 OH270436 5.069 10.766 12.262 0.9392 0.1459 -0.2527 4621TIP3 H170437 5.128 10.839 12.243 -0.8395 2.1620 1.5127 4621TIP3 H270438 5.000 10.773 12.197 0.9483 -0.2290 -0.3063 4622TIP3 OH270439 0.161 5.785 10.308 0.0441 -0.0812 -0.0991 4622TIP3 H170440 0.115 5.701 10.314 0.4662 -0.2300 1.3008 4622TIP3 H270441 0.181 5.794 10.215 2.8247 -3.0874 0.0332 4623TIP3 OH270442 0.496 3.776 10.304 0.3732 -0.4548 0.4021 4623TIP3 H170443 0.484 3.869 10.281 -2.8165 -0.6726 0.6177 4623TIP3 H270444 0.587 3.769 10.330 0.9269 2.4605 -0.3461 4624TIP3 OH270445 7.902 6.550 12.074 -0.4410 0.4237 0.1376 4624TIP3 H170446 7.816 6.525 12.105 -0.7209 -1.3840 -1.8131 4624TIP3 H270447 7.952 6.468 12.074 1.3752 1.4609 1.4037 4625TIP3 OH270448 2.443 6.396 0.335 0.0382 0.2150 0.1109 4625TIP3 H170449 2.400 6.315 0.361 1.8096 0.0448 2.9838 4625TIP3 H270450 2.526 6.369 0.297 0.2595 0.6348 0.2812 4626TIP3 OH270451 9.097 8.586 1.560 -0.2008 0.0591 -0.0869 4626TIP3 H170452 9.114 8.680 1.567 -0.2108 0.0409 0.1630 4626TIP3 H270453 9.110 8.567 1.467 -1.4696 0.5565 -0.3753 4627TIP3 OH270454 9.654 8.992 10.122 0.4980 0.0636 -1.2517 4627TIP3 H170455 9.673 8.903 10.152 -1.2800 -0.3983 -1.3874 4627TIP3 H270456 9.739 9.027 10.094 1.7768 -0.5332 1.4925 4628TIP3 OH270457 6.950 10.866 2.999 0.4669 -0.0640 -0.2210 4628TIP3 H170458 7.001 10.934 2.955 1.0642 -0.6396 -0.4330 4628TIP3 H270459 6.997 10.785 2.981 0.1505 -0.4497 0.6156 4629TIP3 OH270460 6.741 8.804 11.455 -0.1469 0.0455 0.1407 4629TIP3 H170461 6.691 8.775 11.531 -1.2191 -0.4848 -0.7463 4629TIP3 H270462 6.832 8.802 11.484 -0.5114 -0.4806 1.2955 4630TIP3 OH270463 0.289 8.976 11.831 0.6357 -0.3023 -0.8717 4630TIP3 H170464 0.269 8.888 11.865 3.3764 -1.9569 -3.1476 4630TIP3 H270465 0.332 9.020 11.904 -1.6882 -0.3620 0.6485 4631TIP3 OH270466 3.169 3.619 2.222 -0.1701 0.1604 -0.2795 4631TIP3 H170467 3.246 3.658 2.182 1.0746 -1.4920 0.3524 4631TIP3 H270468 3.105 3.612 2.151 1.4722 -1.4468 -1.7114 4632TIP3 OH270469 5.519 6.375 9.257 0.4944 -0.4639 0.1151 4632TIP3 H170470 5.598 6.348 9.210 -0.5461 -0.4263 -1.7371 4632TIP3 H270471 5.466 6.295 9.263 -0.2633 -0.0289 -0.6030 4633TIP3 OH270472 6.575 5.686 0.630 0.2035 -0.0117 0.2317 4633TIP3 H170473 6.588 5.602 0.674 -1.1938 -0.3097 0.1144 4633TIP3 H270474 6.495 5.674 0.579 -1.1831 2.0333 1.7889 4634TIP3 OH270475 6.453 7.295 13.533 0.2803 -0.1475 -0.0414 4634TIP3 H170476 6.371 7.325 13.494 -0.5772 -4.1220 -1.7227 4634TIP3 H270477 6.471 7.359 13.602 -3.9035 1.2447 0.0491 4635TIP3 OH270478 5.316 0.064 8.379 0.2161 0.4847 -0.1224 4635TIP3 H170479 5.234 0.068 8.429 -0.0098 -0.0358 -0.4436 4635TIP3 H270480 5.344 -0.028 8.386 0.0220 0.3253 -1.1960 4636TIP3 OH270481 4.203 3.099 9.332 0.0822 0.2977 -0.5166 4636TIP3 H170482 4.257 3.020 9.327 1.8216 1.4508 -0.9718 4636TIP3 H270483 4.222 3.147 9.252 -1.0474 1.1205 -0.3191 4637TIP3 OH270484 9.476 9.567 1.764 0.3495 -0.1801 -0.4272 4637TIP3 H170485 9.514 9.479 1.766 0.6259 -0.0602 -0.3086 4637TIP3 H270486 9.490 9.596 1.674 1.0802 0.0955 -0.2287 4638TIP3 OH270487 2.220 6.064 10.748 0.1345 -0.7096 0.6594 4638TIP3 H170488 2.296 6.090 10.696 -1.4865 -0.2014 -1.5847 4638TIP3 H270489 2.174 6.000 10.694 -0.5945 -1.7049 2.3707 4639TIP3 OH270490 9.414 10.213 11.741 0.4772 -0.4344 -0.3810 4639TIP3 H170491 9.499 10.218 11.698 0.8746 0.8316 0.4933 4639TIP3 H270492 9.379 10.128 11.716 2.7415 -1.7337 0.5894 4640TIP3 OH270493 0.776 0.058 11.683 0.1380 -0.2403 -0.0969 4640TIP3 H170494 0.713 -0.014 11.680 1.0722 -1.0795 -0.2335 4640TIP3 H270495 0.766 0.095 11.771 -1.9769 1.0093 -0.7828 4641TIP3 OH270496 6.057 8.548 10.244 -0.2601 0.2777 0.0140 4641TIP3 H170497 6.087 8.619 10.188 -1.8609 1.2585 0.3357 4641TIP3 H270498 6.100 8.563 10.328 -0.0608 0.4688 -0.1242 4642TIP3 OH270499 4.604 7.083 3.115 0.0466 1.1141 0.3634 4642TIP3 H170500 4.574 7.079 3.206 -0.0512 2.3327 0.3995 4642TIP3 H270501 4.692 7.045 3.117 0.1886 1.4618 1.0412 4643TIP3 OH270502 1.525 6.536 2.879 0.2978 0.8551 0.3528 4643TIP3 H170503 1.486 6.487 2.807 0.5822 0.0445 0.7318 4643TIP3 H270504 1.505 6.627 2.860 -0.4467 0.5761 -0.2537 4644TIP3 OH270505 2.382 6.427 9.222 0.4271 -0.0977 -0.2409 4644TIP3 H170506 2.297 6.458 9.191 0.0788 -2.1861 -1.6261 4644TIP3 H270507 2.361 6.361 9.289 1.0308 0.4094 0.4762 4645TIP3 OH270508 3.517 9.236 2.141 -0.2057 0.0304 -0.5968 4645TIP3 H170509 3.427 9.205 2.143 -0.3272 0.3827 -0.5169 4645TIP3 H270510 3.556 9.190 2.066 0.3819 -2.3429 1.0430 4646TIP3 OH270511 5.565 5.209 9.259 0.2520 -0.5980 0.1935 4646TIP3 H170512 5.514 5.139 9.300 -2.6495 0.6115 -1.1166 4646TIP3 H270513 5.575 5.181 9.168 2.3587 -0.9618 0.4750 4647TIP3 OH270514 3.901 7.403 13.131 0.3158 -0.4729 0.3539 4647TIP3 H170515 3.988 7.364 13.132 0.9581 0.9012 -0.2099 4647TIP3 H270516 3.887 7.429 13.040 -0.4399 -0.1363 0.5609 4648TIP3 OH270517 0.492 10.832 12.576 0.3677 -0.2369 0.2500 4648TIP3 H170518 0.539 10.836 12.659 1.1140 0.2425 -0.1821 4648TIP3 H270519 0.560 10.823 12.510 -0.2068 -0.4549 -0.3303 4649TIP3 OH270520 5.546 11.284 12.370 -0.7519 0.0556 0.0239 4649TIP3 H170521 5.548 11.375 12.340 1.8615 -0.3959 -1.4323 4649TIP3 H270522 5.587 11.286 12.456 -0.0891 0.1743 -0.2925 4650TIP3 OH270523 1.796 4.991 10.212 -0.1630 -0.0703 0.0491 4650TIP3 H170524 1.786 4.954 10.299 -1.7968 -1.0165 -0.5072 4650TIP3 H270525 1.761 4.924 10.153 0.1591 0.8842 -1.2708 4651TIP3 OH270526 3.586 7.767 9.985 -0.3068 0.2880 0.3638 4651TIP3 H170527 3.544 7.730 10.062 -0.9350 -1.1776 -0.6396 4651TIP3 H270528 3.537 7.731 9.911 -0.0441 2.0426 -0.7319 4652TIP3 OH270529 3.328 8.446 12.094 -0.8454 0.0443 -0.1894 4652TIP3 H170530 3.269 8.378 12.062 -0.6033 -1.0421 1.5735 4652TIP3 H270531 3.373 8.407 12.168 0.9790 1.3712 -0.5062 4653TIP3 OH270532 2.953 6.055 10.225 -0.6363 -0.9633 0.7137 4653TIP3 H170533 2.913 5.975 10.191 -0.2577 -0.9910 0.3197 4653TIP3 H270534 2.955 6.114 10.149 -0.2905 -0.8233 0.8326 4654TIP3 OH270535 4.115 0.413 13.272 -0.4631 0.7062 -0.0950 4654TIP3 H170536 4.086 0.504 13.270 -1.5855 0.4925 2.2628 4654TIP3 H270537 4.066 0.374 13.345 -0.3447 -1.9150 -1.2799 4655TIP3 OH270538 6.456 6.152 10.701 0.2379 0.2719 0.3016 4655TIP3 H170539 6.384 6.161 10.639 1.1842 -0.0826 -0.8742 4655TIP3 H270540 6.438 6.218 10.768 -0.8681 0.5794 -0.2675 4656TIP3 OH270541 2.435 7.726 1.291 -0.2147 -0.5131 -0.5766 4656TIP3 H170542 2.454 7.701 1.200 -1.0606 1.4914 -1.3807 4656TIP3 H270543 2.382 7.806 1.283 -1.0379 -0.7491 1.6834 4657TIP3 OH270544 6.507 1.898 10.192 -0.0955 0.5253 -0.0074 4657TIP3 H170545 6.538 1.988 10.198 0.8778 0.1574 0.9078 4657TIP3 H270546 6.444 1.898 10.119 0.3131 1.8086 -0.3782 4658TIP3 OH270547 3.383 1.517 12.687 -0.0958 0.1235 -0.1985 4658TIP3 H170548 3.320 1.463 12.734 -0.3456 0.6027 0.0207 4658TIP3 H270549 3.334 1.595 12.660 -0.2311 -0.5919 -2.1507 4659TIP3 OH270550 0.242 3.743 12.041 -0.1624 -0.1257 0.7122 4659TIP3 H170551 0.243 3.781 11.953 -1.1211 1.1565 1.2143 4659TIP3 H270552 0.333 3.726 12.061 0.5557 3.2990 0.9688 4660TIP3 OH270553 9.964 6.814 13.067 -0.3537 0.1453 -0.0474 4660TIP3 H170554 10.054 6.838 13.089 -0.4798 -0.0178 0.6559 4660TIP3 H270555 9.956 6.722 13.092 -0.2540 -0.3194 -1.5707 4661TIP3 OH270556 11.127 0.761 8.648 -0.0082 -0.1639 0.2248 4661TIP3 H170557 11.150 0.730 8.561 0.6795 -0.3873 0.4808 4661TIP3 H270558 11.210 0.791 8.685 -0.3553 0.2614 0.6712 4662TIP3 OH270559 11.500 11.345 9.014 0.6352 0.2424 0.1620 4662TIP3 H170560 11.501 11.366 8.921 -3.3655 -0.1045 -0.1407 4662TIP3 H270561 11.482 11.251 9.018 -0.0381 0.3963 1.2618 4663TIP3 OH270562 4.280 0.944 12.920 0.3981 -0.7771 -0.8627 4663TIP3 H170563 4.252 1.030 12.950 -0.1189 -0.5554 -1.9391 4663TIP3 H270564 4.319 0.960 12.834 -0.9861 -1.7721 -1.7164 4664TIP3 OH270565 10.158 4.945 9.391 0.2979 -0.1846 0.0483 4664TIP3 H170566 10.078 4.894 9.379 0.9161 -0.8481 -1.6795 4664TIP3 H270567 10.130 5.023 9.437 -1.3340 -0.4678 -0.3820 4665TIP3 OH270568 3.911 2.667 12.284 0.3805 0.3738 -0.0728 4665TIP3 H170569 3.849 2.684 12.355 0.2418 -0.2173 -0.0475 4665TIP3 H270570 3.878 2.720 12.211 -0.8264 -0.8131 -0.4131 4666TIP3 OH270571 5.590 6.617 0.881 0.2974 -0.2101 -0.3137 4666TIP3 H170572 5.682 6.641 0.893 0.6832 -0.9373 -1.6092 4666TIP3 H270573 5.593 6.535 0.831 -1.0543 -0.3215 -0.2435 4667TIP3 OH270574 3.819 8.262 10.688 -0.2003 -0.6270 0.1025 4667TIP3 H170575 3.780 8.299 10.767 0.0085 -0.9286 0.3513 4667TIP3 H270576 3.750 8.264 10.623 0.1019 1.1874 -0.2070 4668TIP3 OH270577 2.822 2.989 11.109 -0.0292 0.3894 -0.0321 4668TIP3 H170578 2.741 2.991 11.159 -0.4500 -2.7206 -0.4281 4668TIP3 H270579 2.795 2.973 11.019 0.9942 -0.2398 -0.2503 4669TIP3 OH270580 1.588 5.755 10.102 0.3467 0.3416 -0.0501 4669TIP3 H170581 1.526 5.757 10.176 0.4421 -3.9508 0.4348 4669TIP3 H270582 1.636 5.837 10.109 -1.6853 1.4758 2.8173 4670TIP3 OH270583 7.672 8.508 9.814 0.5313 -0.1416 -0.5776 4670TIP3 H170584 7.670 8.578 9.878 2.4338 -1.7519 1.4004 4670TIP3 H270585 7.658 8.551 9.730 0.3291 2.3835 0.6782 4671TIP3 OH270586 0.858 8.070 8.707 -0.1536 -0.2570 0.3261 4671TIP3 H170587 0.952 8.059 8.715 0.0032 0.9057 0.2409 4671TIP3 H270588 0.821 8.004 8.766 0.6982 -0.7108 0.3696 4672TIP3 OH270589 5.413 7.439 11.129 0.3464 -0.2503 -0.0648 4672TIP3 H170590 5.400 7.370 11.194 0.1037 -0.5014 -0.3784 4672TIP3 H270591 5.470 7.502 11.173 -1.0746 0.3638 0.9660 4673TIP3 OH270592 11.511 8.940 9.576 0.4495 -0.1524 0.1675 4673TIP3 H170593 11.565 9.019 9.580 -0.3561 0.5320 -1.7014 4673TIP3 H270594 11.421 8.972 9.577 0.1084 -1.0560 -0.5205 4674TIP3 OH270595 1.436 4.576 1.100 -0.9692 -0.1520 -0.4413 4674TIP3 H170596 1.451 4.482 1.096 -1.4211 -0.2064 -1.1538 4674TIP3 H270597 1.491 4.612 1.030 1.2734 0.4299 1.4883 4675TIP3 OH270598 0.950 0.622 2.940 0.1420 -0.0336 -0.3535 4675TIP3 H170599 0.917 0.598 2.853 1.1165 -0.5454 -0.6056 4675TIP3 H270600 1.023 0.682 2.922 -0.4588 0.8886 0.1747 4676TIP3 OH270601 3.108 8.010 10.260 0.0568 -0.3031 0.4134 4676TIP3 H170602 3.145 7.975 10.341 0.9205 -1.3277 -0.3997 4676TIP3 H270603 3.014 8.009 10.275 0.2424 1.5285 2.1939 4677TIP3 OH270604 4.407 8.739 10.267 0.3899 0.2163 -0.2923 4677TIP3 H170605 4.491 8.759 10.227 1.6774 -2.0243 1.0741 4677TIP3 H270606 4.411 8.781 10.353 -0.7994 1.8338 -0.9746 4678TIP3 OH270607 9.104 3.492 11.669 -0.0903 -0.1388 0.3429 4678TIP3 H170608 9.145 3.410 11.696 0.8404 0.9141 2.3212 4678TIP3 H270609 9.125 3.554 11.739 2.0455 2.7129 -2.5146 4679TIP3 OH270610 6.397 8.788 13.405 -0.7750 -0.0727 -0.2666 4679TIP3 H170611 6.446 8.854 13.455 -0.0695 1.6124 -2.9797 4679TIP3 H270612 6.465 8.735 13.364 -1.1499 1.0934 -2.5495 4680TIP3 OH270613 0.555 4.633 11.903 -0.1775 0.0047 -0.4099 4680TIP3 H170614 0.587 4.627 11.813 -0.1142 -0.9487 -0.3270 4680TIP3 H270615 0.475 4.686 11.896 -0.7377 -0.9073 -1.1803 4681TIP3 OH270616 3.581 3.235 4.251 -0.1250 0.0362 0.1534 4681TIP3 H170617 3.599 3.143 4.272 -0.7395 0.5065 3.0751 4681TIP3 H270618 3.488 3.237 4.231 0.2159 -0.1843 -1.7488 4682TIP3 OH270619 6.596 0.382 -0.022 0.4743 0.6516 -0.2059 4682TIP3 H170620 6.586 0.467 0.021 1.8828 0.8375 -0.2161 4682TIP3 H270621 6.592 0.319 0.049 0.7421 0.8150 -0.0442 4683TIP3 OH270622 7.147 7.859 9.633 0.0993 0.1917 -0.1922 4683TIP3 H170623 7.222 7.838 9.690 -0.2049 -0.4136 -0.0055 4683TIP3 H270624 7.187 7.891 9.552 0.5746 -0.4558 -0.2236 4684TIP3 OH270625 3.971 0.296 13.458 0.4739 0.2050 0.9516 4684TIP3 H170626 3.935 0.215 13.493 1.7039 -0.4999 0.6342 4684TIP3 H270627 3.985 0.351 13.535 -0.3171 0.1132 1.1735 4685TIP3 OH270628 4.292 5.168 12.537 0.1423 -0.5899 0.1031 4685TIP3 H170629 4.282 5.073 12.525 1.3827 -0.7577 0.2203 4685TIP3 H270630 4.374 5.177 12.586 0.5371 0.5840 -0.7302 4686TIP3 OH270631 1.689 0.440 8.933 0.4172 0.5650 -0.1113 4686TIP3 H170632 1.643 0.386 8.868 0.7593 1.4415 -1.1076 4686TIP3 H270633 1.750 0.379 8.975 2.8058 0.5979 -3.1150 4687TIP3 OH270634 1.495 5.824 11.930 0.2002 -0.3039 -0.0704 4687TIP3 H170635 1.438 5.872 11.870 -1.0634 -1.9243 -0.2682 4687TIP3 H270636 1.446 5.821 12.012 -0.0549 -1.7085 -0.2428 4688TIP3 OH270637 5.157 8.839 12.016 -0.3246 -0.1002 -0.4521 4688TIP3 H170638 5.153 8.908 12.083 -0.0486 -0.9578 0.4752 4688TIP3 H270639 5.139 8.884 11.934 -1.8956 0.7774 0.3294 4689TIP3 OH270640 2.374 7.815 8.478 0.3712 0.0021 0.0589 4689TIP3 H170641 2.290 7.772 8.493 0.3327 0.6041 1.7916 4689TIP3 H270642 2.431 7.746 8.444 -0.8682 -0.3451 -1.4455 4690TIP3 OH270643 3.214 0.035 13.407 -0.0070 -0.4824 -0.6881 4690TIP3 H170644 3.124 0.018 13.433 0.6275 -2.5484 0.3570 4690TIP3 H270645 3.261 0.047 13.489 0.2271 3.7985 -1.2231 4691TIP3 OH270646 2.478 5.950 8.724 0.0175 -0.7027 0.1678 4691TIP3 H170647 2.438 5.915 8.804 0.3568 -0.3048 0.5240 4691TIP3 H270648 2.572 5.932 8.735 0.0859 -0.4901 -0.0562 4692TIP3 OH270649 1.753 1.924 10.452 0.2081 -0.0106 0.4570 4692TIP3 H170650 1.664 1.941 10.485 -0.1941 -0.2936 -0.4590 4692TIP3 H270651 1.795 1.874 10.522 -0.3329 0.1845 0.9280 4693TIP3 OH270652 0.773 3.053 10.715 -0.9082 -0.2627 -0.2925 4693TIP3 H170653 0.819 3.125 10.672 1.3802 -1.4996 -0.0390 4693TIP3 H270654 0.721 3.096 10.783 0.3237 1.1885 -0.2060 4694TIP3 OH270655 0.783 8.391 9.070 -0.3693 0.0462 -0.4828 4694TIP3 H170656 0.763 8.298 9.076 -0.8219 0.1526 -0.2840 4694TIP3 H270657 0.878 8.395 9.058 -0.5335 -0.5129 -2.2682 4695TIP3 OH270658 7.588 7.128 11.056 -0.7927 -0.4575 0.4574 4695TIP3 H170659 7.626 7.114 10.969 0.9180 0.0683 1.0664 4695TIP3 H270660 7.500 7.160 11.040 -0.5189 -0.4107 -1.0854 4696TIP3 OH270661 2.505 7.667 9.591 -0.4860 -0.0620 -0.6311 4696TIP3 H170662 2.537 7.579 9.611 -0.5667 -0.4303 -1.9718 4696TIP3 H270663 2.548 7.724 9.654 1.0443 -0.8352 -0.9265 4697TIP3 OH270664 11.543 6.790 9.322 0.1427 0.2751 0.0474 4697TIP3 H170665 11.539 6.883 9.300 0.6052 0.2090 -0.3223 4697TIP3 H270666 11.597 6.752 9.253 -0.6295 -0.3878 -0.2068 4698TIP3 OH270667 2.722 1.454 0.029 -0.3935 0.1429 -0.0290 4698TIP3 H170668 2.778 1.528 0.004 0.0053 0.4634 1.6755 4698TIP3 H270669 2.774 1.405 0.092 -2.0695 0.6037 1.8233 4699TIP3 OH270670 8.650 11.178 8.749 0.1334 0.3075 -0.5866 4699TIP3 H170671 8.717 11.131 8.700 1.6033 1.6512 0.0494 4699TIP3 H270672 8.664 11.152 8.840 0.6163 1.5138 -0.2971 4700TIP3 OH270673 5.577 0.447 12.005 -0.0466 -0.1401 0.1127 4700TIP3 H170674 5.519 0.404 12.068 -0.0589 1.4059 1.1852 4700TIP3 H270675 5.521 0.462 11.928 -0.7532 0.2989 0.7045 4701TIP3 OH270676 6.945 2.960 11.370 -0.3697 -0.2265 0.1618 4701TIP3 H170677 7.008 2.904 11.325 0.2994 0.2767 0.4602 4701TIP3 H270678 6.860 2.931 11.337 -0.0069 -1.1112 -0.0180 4702TIP3 OH270679 2.401 9.927 10.594 0.4551 -0.0565 -0.6102 4702TIP3 H170680 2.495 9.929 10.607 0.2356 0.5925 1.1722 4702TIP3 H270681 2.390 9.907 10.501 2.3570 1.4250 -1.2233 4703TIP3 OH270682 10.918 2.003 10.988 -0.4819 -0.1219 -0.3193 4703TIP3 H170683 10.838 1.950 10.977 -0.5989 -0.3493 1.3130 4703TIP3 H270684 10.988 1.938 10.999 -0.4228 0.0528 0.3954 4704TIP3 OH270685 2.537 3.056 11.226 -0.1243 -0.1921 0.4530 4704TIP3 H170686 2.444 3.040 11.244 -0.5206 1.7395 0.2523 4704TIP3 H270687 2.566 3.113 11.297 0.0412 1.8605 -1.1680 4705TIP3 OH270688 4.985 10.411 1.088 -0.4556 0.0482 -0.4456 4705TIP3 H170689 5.005 10.322 1.060 0.6990 -0.1270 0.8492 4705TIP3 H270690 4.890 10.411 1.103 -0.2464 -1.4083 1.0415 4706TIP3 OH270691 3.922 10.652 11.123 0.3446 0.1718 0.2654 4706TIP3 H170692 3.984 10.599 11.173 0.5531 0.3636 0.2107 4706TIP3 H270693 3.938 10.627 11.032 0.4284 0.3120 0.2413 4707TIP3 OH270694 0.447 4.462 13.491 -0.4352 0.5703 -0.4357 4707TIP3 H170695 0.363 4.426 13.462 -0.3685 -0.0892 0.1618 4707TIP3 H270696 0.425 4.528 13.556 -0.4730 -0.4445 0.6230 4708TIP3 OH270697 5.174 9.875 10.123 -0.0931 0.9743 0.2697 4708TIP3 H170698 5.221 9.863 10.206 1.4246 1.1846 -0.5216 4708TIP3 H270699 5.201 9.802 10.069 -1.5316 0.5153 0.1259 4709TIP3 OH270700 2.226 0.968 0.446 0.0083 -0.5488 0.2184 4709TIP3 H170701 2.180 1.020 0.512 -0.8560 -0.9958 -0.0227 4709TIP3 H270702 2.211 1.016 0.364 1.6471 0.3782 0.4106 4710TIP3 OH270703 7.138 10.650 8.575 0.2478 -0.1695 0.1969 4710TIP3 H170704 7.079 10.687 8.510 0.7095 -1.5745 -1.0758 4710TIP3 H270705 7.103 10.562 8.592 0.9485 -0.3520 0.7765 4711TIP3 OH270706 2.370 6.399 11.453 0.2180 0.2415 -0.5726 4711TIP3 H170707 2.364 6.320 11.506 -0.6280 1.0456 0.5780 4711TIP3 H270708 2.364 6.471 11.516 -1.0268 1.2283 -1.7567 4712TIP3 OH270709 2.699 5.458 11.501 -0.1180 0.1705 0.1427 4712TIP3 H170710 2.739 5.530 11.550 -0.0516 -0.9669 1.8230 4712TIP3 H270711 2.750 5.381 11.525 -0.5277 -0.5587 -1.2046 4713TIP3 OH270712 9.007 11.115 10.411 0.4908 -0.6607 -0.4869 4713TIP3 H170713 8.984 11.125 10.503 -0.2364 -0.9590 -0.6304 4713TIP3 H270714 9.087 11.061 10.412 0.1758 -1.1250 -0.0524 4714TIP3 OH270715 7.676 2.615 10.323 0.4445 -0.6706 0.9365 4714TIP3 H170716 7.635 2.543 10.370 -2.3470 -0.5588 -1.0523 4714TIP3 H270717 7.659 2.597 10.231 0.5174 1.9742 0.3017 4715TIP3 OH270718 8.409 9.287 12.167 -0.0432 -0.7964 0.2903 4715TIP3 H170719 8.467 9.321 12.099 -0.7920 -2.0960 -1.0431 4715TIP3 H270720 8.448 9.317 12.249 1.3504 0.0928 -0.6628 4716TIP3 OH270721 3.920 0.304 4.905 -0.0861 0.5574 0.1866 4716TIP3 H170722 3.877 0.302 4.819 0.0053 1.0383 0.1249 4716TIP3 H270723 4.006 0.341 4.887 -0.3024 1.2832 0.5789 4717TIP3 OH270724 4.710 6.614 0.575 -0.6419 0.2438 -0.0406 4717TIP3 H170725 4.636 6.555 0.588 -0.3564 -0.3788 -1.1227 4717TIP3 H270726 4.711 6.631 0.481 0.4507 0.4390 -0.0108 4718TIP3 OH270727 3.802 1.693 9.434 0.7576 0.0136 0.3666 4718TIP3 H170728 3.880 1.656 9.393 -0.3423 -1.4352 -0.4963 4718TIP3 H270729 3.800 1.654 9.521 1.5662 0.9094 0.8036 4719TIP3 OH270730 8.625 7.318 11.143 0.1823 0.0010 0.3504 4719TIP3 H170731 8.593 7.254 11.079 0.2577 1.6406 -1.4149 4719TIP3 H270732 8.638 7.398 11.092 0.5698 1.2964 2.3821 4720TIP3 OH270733 0.743 7.273 10.333 -0.1583 0.3028 0.6226 4720TIP3 H170734 0.810 7.300 10.269 -1.0753 1.5011 0.1147 4720TIP3 H270735 0.791 7.261 10.414 0.7714 0.5822 0.1349 4721TIP3 OH270736 9.905 5.892 12.248 -0.0690 0.1157 -0.0047 4721TIP3 H170737 9.846 5.951 12.202 1.0214 3.5123 2.5141 4721TIP3 H270738 9.867 5.881 12.335 1.8031 0.5269 0.9257 4722TIP3 OH270739 1.814 1.737 10.717 -0.7899 0.4332 -0.0328 4722TIP3 H170740 1.835 1.773 10.803 1.1681 0.6617 -0.5636 4722TIP3 H270741 1.719 1.723 10.719 -0.8775 1.0719 1.9019 4723TIP3 OH270742 7.222 7.726 8.481 0.1508 -0.3599 -0.1432 4723TIP3 H170743 7.265 7.808 8.457 0.5569 0.4659 3.0086 4723TIP3 H270744 7.136 7.731 8.439 1.3563 0.0195 -2.8100 4724TIP3 OH270745 4.350 7.667 11.581 0.1700 -0.3122 0.3625 4724TIP3 H170746 4.255 7.655 11.577 0.4148 -2.1322 -1.1365 4724TIP3 H270747 4.386 7.589 11.539 2.3800 -0.1729 1.8670 4725TIP3 OH270748 7.138 0.640 8.352 0.2745 -0.0559 0.1118 4725TIP3 H170749 7.093 0.570 8.399 0.6876 -1.4012 -1.3951 4725TIP3 H270750 7.161 0.601 8.268 0.9588 1.7629 -0.5890 4726TIP3 OH270751 2.930 9.487 2.032 -0.0174 0.6579 0.3096 4726TIP3 H170752 2.914 9.488 2.126 0.5139 -0.6411 0.4414 4726TIP3 H270753 2.907 9.575 2.002 -0.3952 1.0195 1.6134 4727TIP3 OH270754 5.946 7.724 9.549 -0.3447 -0.5648 -0.6723 4727TIP3 H170755 5.919 7.803 9.595 0.9573 -1.1294 1.1908 4727TIP3 H270756 5.902 7.653 9.596 0.2199 -1.0841 -0.9192 4728TIP3 OH270757 5.854 11.219 12.105 -0.0011 0.0438 -0.6258 4728TIP3 H170758 5.937 11.185 12.140 0.1803 -0.2352 -1.3078 4728TIP3 H270759 5.786 11.173 12.153 0.2270 0.8098 0.4632 4729TIP3 OH270760 8.277 7.504 1.741 0.1379 -0.4448 -0.5405 4729TIP3 H170761 8.294 7.598 1.738 1.1086 -0.6235 -1.0967 4729TIP3 H270762 8.230 7.486 1.660 -0.5771 -0.3561 -0.1573 4730TIP3 OH270763 3.744 10.628 8.769 0.1294 -0.4071 0.8622 4730TIP3 H170764 3.703 10.709 8.736 -0.1865 -0.7477 0.4116 4730TIP3 H270765 3.671 10.579 8.808 -0.0195 -1.2909 -0.4824 4731TIP3 OH270766 1.518 0.156 11.142 -0.5403 0.4268 -0.3746 4731TIP3 H170767 1.478 0.089 11.086 -1.7705 -0.6051 1.5828 4731TIP3 H270768 1.508 0.237 11.093 0.5494 -0.7003 -2.6251 4732TIP3 OH270769 1.223 3.388 11.892 -0.4963 -0.1801 0.1083 4732TIP3 H170770 1.265 3.432 11.818 -1.4995 0.1561 -0.2852 4732TIP3 H270771 1.269 3.305 11.900 0.0404 0.0532 -0.4910 4733TIP3 OH270772 9.851 1.011 10.508 -0.3520 -0.4827 -0.0936 4733TIP3 H170773 9.888 0.945 10.449 1.6855 1.9553 -1.7590 4733TIP3 H270774 9.757 1.005 10.494 -0.0615 -1.4350 -1.9774 4734TIP3 OH270775 3.620 3.286 13.268 -0.2880 -0.2047 0.1528 4734TIP3 H170776 3.607 3.263 13.176 -0.2139 -1.7997 0.4993 4734TIP3 H270777 3.715 3.293 13.278 -0.3113 0.2867 0.0442 4735TIP3 OH270778 4.165 0.040 1.682 0.2124 -0.0124 -0.2245 4735TIP3 H170779 4.148 -0.015 1.759 1.0748 -0.7642 -0.5619 4735TIP3 H270780 4.187 0.125 1.719 2.2053 -0.7671 0.4544 4736TIP3 OH270781 5.023 0.250 9.366 -0.2131 0.1211 0.1148 4736TIP3 H170782 5.025 0.217 9.456 0.1991 -0.9305 -0.2696 4736TIP3 H270783 5.063 0.181 9.314 -1.1388 0.3816 -0.9900 4737TIP3 OH270784 6.045 11.282 10.581 0.2534 -0.2711 0.8133 4737TIP3 H170785 6.017 11.193 10.602 -0.6140 -0.4218 -0.8393 4737TIP3 H270786 6.131 11.272 10.542 -0.9201 -0.7573 -1.8942 4738TIP3 OH270787 6.646 0.835 4.324 0.1420 0.2787 -0.2161 4738TIP3 H170788 6.698 0.808 4.248 -0.3573 -0.5480 -0.2746 4738TIP3 H270789 6.604 0.916 4.296 1.1717 0.8063 -0.2671 4739TIP3 OH270790 10.166 6.843 4.447 -0.1929 0.0955 0.4888 4739TIP3 H170791 10.133 6.866 4.534 -1.0494 -0.8585 0.4285 4739TIP3 H270792 10.095 6.866 4.388 0.2602 0.4325 0.0698 4740TIP3 OH270793 10.970 7.703 10.562 -0.0553 -0.1617 -0.0781 4740TIP3 H170794 11.046 7.667 10.516 -0.4554 0.5738 -1.3704 4740TIP3 H270795 10.940 7.632 10.619 -0.1274 -1.4679 -1.6917 4741TIP3 OH270796 2.690 4.996 8.641 0.0732 -0.3228 -0.2581 4741TIP3 H170797 2.602 5.026 8.664 0.8681 0.9782 1.2826 4741TIP3 H270798 2.740 5.076 8.626 1.4715 -0.9395 0.8494 4742TIP3 OH270799 7.226 4.235 10.258 -0.5932 -0.5142 0.4565 4742TIP3 H170800 7.204 4.219 10.349 -1.2386 1.3004 0.6679 4742TIP3 H270801 7.270 4.320 10.259 0.2927 -0.9212 -0.8137 4743TIP3 OH270802 8.079 0.818 9.736 -0.6486 -0.0806 0.1085 4743TIP3 H170803 8.038 0.905 9.731 0.1170 0.3596 1.0657 4743TIP3 H270804 8.057 0.786 9.824 -1.8289 -1.3377 -0.6191 4744TIP3 OH270805 8.700 8.500 9.438 0.6828 -0.5606 0.3448 4744TIP3 H170806 8.756 8.426 9.412 0.3225 -1.2714 1.5083 4744TIP3 H270807 8.721 8.514 9.531 -0.5122 -0.3375 0.5918 4745TIP3 OH270808 5.702 1.927 13.326 0.9211 -0.4796 -0.3726 4745TIP3 H170809 5.613 1.931 13.361 0.4738 -3.0336 -1.0420 4745TIP3 H270810 5.758 1.919 13.403 0.7390 1.9565 0.1107 4746TIP3 OH270811 3.157 7.802 11.320 0.1948 0.2729 0.1222 4746TIP3 H170812 3.145 7.815 11.414 -0.2949 0.2392 0.0646 4746TIP3 H270813 3.090 7.738 11.296 -0.1229 0.7879 -0.3759 4747TIP3 OH270814 3.595 0.691 3.978 -0.4018 -0.2081 0.1140 4747TIP3 H170815 3.640 0.775 3.975 0.8734 -0.8973 -1.1750 4747TIP3 H270816 3.547 0.687 3.895 -0.8970 -0.5374 0.4091 4748TIP3 OH270817 10.366 6.165 0.759 0.4755 0.1069 -0.9210 4748TIP3 H170818 10.289 6.218 0.778 0.6601 -0.0790 0.4360 4748TIP3 H270819 10.347 6.125 0.675 -1.0858 -0.2296 -0.4397 4749TIP3 OH270820 0.942 11.089 10.406 0.6917 0.4165 -0.0555 4749TIP3 H170821 0.990 11.074 10.488 0.0960 1.8688 0.6101 4749TIP3 H270822 0.998 11.051 10.338 2.2841 1.0820 0.8085 4750TIP3 OH270823 1.285 5.150 0.492 -0.5260 0.2576 -0.1334 4750TIP3 H170824 1.359 5.116 0.543 -1.3908 0.7535 1.5312 4750TIP3 H270825 1.207 5.125 0.542 -1.4522 0.4500 -1.4217 4751TIP3 OH270826 5.423 8.793 0.831 0.2167 -0.2850 0.2698 4751TIP3 H170827 5.377 8.758 0.754 0.2909 -0.8971 0.5031 4751TIP3 H270828 5.494 8.731 0.846 2.8937 2.0278 -1.7618 4752TIP3 OH270829 9.397 11.027 10.834 0.0646 0.3121 0.3958 4752TIP3 H170830 9.339 11.029 10.910 2.1624 0.6141 2.0646 4752TIP3 H270831 9.431 11.117 10.827 1.4355 -0.1855 0.3855 4753TIP3 OH270832 7.146 3.892 10.626 -0.4284 0.2268 -0.0630 4753TIP3 H170833 7.183 3.916 10.711 -1.3658 -0.4292 0.5566 4753TIP3 H270834 7.214 3.915 10.562 -0.0185 1.4652 0.7831 4754TIP3 OH270835 10.489 5.236 0.280 -0.2678 0.2780 0.3363 4754TIP3 H170836 10.433 5.159 0.287 0.3228 -0.1879 0.0531 4754TIP3 H270837 10.431 5.306 0.252 -0.8994 0.0411 1.0028 4755TIP3 OH270838 2.745 10.144 11.958 -0.5165 0.1595 -0.1749 4755TIP3 H170839 2.688 10.211 11.996 -1.7540 -0.7473 -0.4033 4755TIP3 H270840 2.789 10.189 11.885 0.1397 1.2483 0.8493 4756TIP3 OH270841 5.874 6.750 8.977 0.2801 0.3072 -0.9935 4756TIP3 H170842 5.942 6.757 8.910 0.1302 0.9032 -1.0889 4756TIP3 H270843 5.864 6.656 8.992 0.9488 0.2102 -1.1592 4757TIP3 OH270844 0.988 3.493 11.738 -0.3853 -0.2311 0.3649 4757TIP3 H170845 1.027 3.480 11.824 0.1106 -0.8517 0.0523 4757TIP3 H270846 1.039 3.437 11.679 -2.0888 -1.5277 0.0315 4758TIP3 OH270847 11.066 5.908 1.287 0.6799 0.5206 0.3242 4758TIP3 H170848 11.040 6.000 1.286 1.5138 0.8388 2.4738 4758TIP3 H270849 11.026 5.872 1.366 2.1051 -0.4010 0.6670 4759TIP3 OH270850 4.836 7.515 10.809 0.2153 0.4276 0.0095 4759TIP3 H170851 4.838 7.420 10.822 1.1778 0.4806 0.2839 4759TIP3 H270852 4.752 7.542 10.847 -1.0176 -0.5467 -1.8549 4760TIP3 OH270853 10.250 7.061 9.016 -0.2697 0.6545 1.0433 4760TIP3 H170854 10.250 6.968 8.996 3.3545 0.9470 -1.1039 4760TIP3 H270855 10.274 7.066 9.109 -1.4292 -0.4769 1.4354 4761TIP3 OH270856 6.255 7.565 9.654 -0.4395 -0.1603 0.3172 4761TIP3 H170857 6.223 7.637 9.600 0.5936 0.8447 1.0013 4761TIP3 H270858 6.184 7.501 9.653 -1.1914 0.6568 -0.6871 4762TIP3 OH270859 9.206 7.760 9.813 0.0129 0.0939 -0.0142 4762TIP3 H170860 9.145 7.833 9.817 -0.2368 -0.1222 0.0787 4762TIP3 H270861 9.239 7.750 9.903 -0.1118 -0.0454 0.0153 4763TIP3 OH270862 9.679 2.305 0.380 -0.3080 0.4420 0.2622 4763TIP3 H170863 9.742 2.271 0.315 -0.4335 1.0045 -0.1641 4763TIP3 H270864 9.665 2.396 0.354 1.0449 1.2654 2.1545 4764TIP3 OH270865 4.635 11.517 2.826 0.5620 -0.2141 0.4692 4764TIP3 H170866 4.618 11.439 2.772 -0.8060 -0.5032 1.2918 4764TIP3 H270867 4.727 11.537 2.809 0.3242 -0.5875 -1.5881 4765TIP3 OH270868 10.463 7.379 3.215 -0.4583 0.3484 -0.2636 4765TIP3 H170869 10.387 7.432 3.238 -1.6295 -1.1734 -0.4590 4765TIP3 H270870 10.528 7.400 3.282 -1.6599 0.4342 0.9201 4766TIP3 OH270871 6.716 6.362 9.196 -0.4511 -0.0335 -0.1717 4766TIP3 H170872 6.807 6.356 9.225 -0.6347 3.4995 1.6565 4766TIP3 H270873 6.719 6.423 9.122 -1.3041 0.0942 -0.1110 4767TIP3 OH270874 10.936 2.947 12.159 0.0759 -0.5758 0.1043 4767TIP3 H170875 10.887 3.023 12.127 -1.4833 -1.4918 0.2136 4767TIP3 H270876 10.955 2.967 12.251 0.6235 0.1227 -0.1505 4768TIP3 OH270877 9.141 6.767 10.001 0.0783 -0.2563 -0.4341 4768TIP3 H170878 9.132 6.856 10.035 1.9993 0.0763 -0.7139 4768TIP3 H270879 9.058 6.751 9.955 -1.1730 0.5563 1.4264 4769TIP3 OH270880 4.590 6.432 9.453 -0.0309 0.3779 -0.1647 4769TIP3 H170881 4.535 6.462 9.524 -0.3141 0.5713 -0.4620 4769TIP3 H270882 4.568 6.339 9.443 -0.4670 0.5053 -0.4243 4770TIP3 OH270883 9.025 10.809 9.407 -0.8194 -0.0369 0.5305 4770TIP3 H170884 8.975 10.838 9.331 0.2542 2.0473 0.5554 4770TIP3 H270885 8.960 10.771 9.465 -1.6278 -1.9742 -1.5090 4771TIP3 OH270886 2.767 3.421 10.019 -0.2436 0.6607 -0.4308 4771TIP3 H170887 2.822 3.494 10.046 1.2109 -1.0735 1.6679 4771TIP3 H270888 2.680 3.442 10.053 0.2242 1.2822 0.4090 4772TIP3 OH270889 3.497 8.238 11.059 0.2602 -0.5294 -0.6983 4772TIP3 H170890 3.466 8.275 11.142 2.1825 1.5869 -0.8432 4772TIP3 H270891 3.423 8.248 10.999 0.1727 1.7985 -0.3046 4773TIP3 OH270892 2.509 9.228 1.159 0.1177 -0.2157 -0.0554 4773TIP3 H170893 2.599 9.257 1.144 1.1097 -2.3124 1.4073 4773TIP3 H270894 2.456 9.285 1.102 2.3321 1.0524 -0.9877 4774TIP3 OH270895 8.973 8.626 8.814 -0.2607 -0.6810 -0.5931 4774TIP3 H170896 9.005 8.544 8.777 1.6724 0.1304 -0.8417 4774TIP3 H270897 8.991 8.620 8.907 -2.6952 -1.6250 -0.0995 4775TIP3 OH270898 5.945 6.701 8.259 0.3156 0.1243 0.0985 4775TIP3 H170899 6.015 6.691 8.324 -0.5461 -0.0399 1.0114 4775TIP3 H270900 5.866 6.672 8.304 -0.5382 1.4004 -0.5338 4776TIP3 OH270901 3.811 9.427 9.511 0.2356 -0.1227 -0.0644 4776TIP3 H170902 3.884 9.375 9.478 0.0963 0.2128 -0.9111 4776TIP3 H270903 3.735 9.396 9.462 0.3846 1.8310 -1.6376 4777TIP3 OH270904 7.208 7.989 11.782 -0.1625 0.2004 -0.4568 4777TIP3 H170905 7.145 7.944 11.725 1.0569 0.4092 -2.0232 4777TIP3 H270906 7.184 8.082 11.777 -2.3956 -0.0777 2.4221 4778TIP3 OH270907 0.846 11.656 11.953 -0.4806 -0.2314 -0.4538 4778TIP3 H170908 0.761 11.614 11.938 -0.5839 0.7404 -3.0998 4778TIP3 H270909 0.909 11.596 11.913 -0.1997 0.1999 -0.6593 4779TIP3 OH270910 5.179 9.068 11.049 -0.1966 -0.2644 1.0393 4779TIP3 H170911 5.273 9.064 11.067 -0.0925 -0.6660 0.4634 4779TIP3 H270912 5.139 9.081 11.134 0.2938 -1.6684 1.5229 4780TIP3 OH270913 3.251 3.003 1.805 -0.7188 -0.1939 0.1519 4780TIP3 H170914 3.201 3.022 1.726 0.2583 0.1095 -0.4090 4780TIP3 H270915 3.315 3.074 1.811 2.0305 -2.3525 -1.1466 4781TIP3 OH270916 10.039 7.037 12.365 0.6417 -0.1786 -0.1933 4781TIP3 H170917 10.100 6.975 12.325 0.6184 0.4391 -1.2239 4781TIP3 H270918 10.056 7.030 12.459 1.8184 -0.5166 -0.4171 4782TIP3 OH270919 0.835 9.549 8.726 0.1243 -0.1696 -0.2771 4782TIP3 H170920 0.779 9.535 8.803 1.7843 1.8992 1.4034 4782TIP3 H270921 0.915 9.500 8.746 0.5167 0.2762 -0.7467 4783TIP3 OH270922 0.895 4.470 9.984 -0.1058 0.3252 -0.0596 4783TIP3 H170923 0.864 4.438 9.899 -0.5271 -1.9372 0.8860 4783TIP3 H270924 0.815 4.487 10.034 0.1502 0.8267 0.1841 4784TIP3 OH270925 8.818 8.144 3.761 0.2760 -0.0129 0.1204 4784TIP3 H170926 8.880 8.217 3.753 -1.6583 1.5869 -1.2387 4784TIP3 H270927 8.734 8.185 3.782 -1.4197 -1.4981 -2.9619 4785TIP3 OH270928 10.789 8.886 11.029 -0.1777 -0.4864 0.2421 4785TIP3 H170929 10.719 8.934 10.984 0.4791 0.2704 0.0069 4785TIP3 H270930 10.868 8.908 10.980 0.4027 -0.4344 1.1812 4786TIP3 OH270931 7.364 4.053 13.463 0.1489 0.0549 0.0703 4786TIP3 H170932 7.283 4.002 13.470 0.7148 -0.9759 -0.5858 4786TIP3 H270933 7.346 4.134 13.511 -0.3725 -1.2636 2.2677 4787TIP3 OH270934 8.154 8.067 10.768 0.2411 0.3465 -0.0304 4787TIP3 H170935 8.064 8.038 10.757 0.3952 -0.4776 0.7950 4787TIP3 H270936 8.198 8.040 10.687 0.2177 -1.1034 0.4179 4788TIP3 OH270937 5.625 3.675 11.212 0.1232 -0.5712 0.1184 4788TIP3 H170938 5.579 3.758 11.203 0.3221 -0.6036 -1.2578 4788TIP3 H270939 5.638 3.666 11.307 -1.1105 0.2938 0.3976 4789TIP3 OH270940 4.299 7.082 11.053 -0.3993 0.0238 0.4263 4789TIP3 H170941 4.336 6.995 11.064 -1.2396 -0.3648 0.2592 4789TIP3 H270942 4.342 7.116 10.974 -0.5004 -0.4699 0.1557 4790TIP3 OH270943 1.616 6.967 10.513 0.0070 -0.1504 0.4952 4790TIP3 H170944 1.671 6.994 10.440 -1.0825 0.8082 -0.0062 4790TIP3 H270945 1.537 6.930 10.472 -1.1215 1.4429 1.1190 4791TIP3 OH270946 4.282 5.251 9.461 0.1799 0.0422 0.6788 4791TIP3 H170947 4.194 5.251 9.499 -0.1310 0.0443 -0.0295 4791TIP3 H270948 4.268 5.233 9.368 1.1340 -3.3316 1.0543 4792TIP3 OH270949 3.610 11.121 10.388 -0.1477 -0.2867 0.0057 4792TIP3 H170950 3.530 11.163 10.357 0.3153 0.4635 -0.2166 4792TIP3 H270951 3.678 11.189 10.378 0.7228 -1.2294 -0.8349 4793TIP3 OH270952 7.480 9.800 1.554 0.1854 -0.2834 -0.3582 4793TIP3 H170953 7.568 9.826 1.527 -0.0813 -1.1271 -2.2061 4793TIP3 H270954 7.421 9.855 1.501 -0.3596 -1.6788 -1.2850 4794TIP3 OH270955 4.140 9.753 9.887 -0.1116 -0.0459 -0.0298 4794TIP3 H170956 4.107 9.673 9.847 -0.3139 0.2011 -0.3599 4794TIP3 H270957 4.165 9.809 9.813 -0.7152 0.5086 0.1727 4795TIP3 OH270958 6.323 7.657 9.911 0.0613 0.3821 -0.6499 4795TIP3 H170959 6.299 7.748 9.924 -1.4175 0.0006 -0.6072 4795TIP3 H270960 6.316 7.643 9.816 1.4974 0.6158 -0.8179 4796TIP3 OH270961 10.677 2.175 12.102 0.3487 -0.3410 -0.2176 4796TIP3 H170962 10.611 2.106 12.111 -0.0347 0.0403 -0.0699 4796TIP3 H270963 10.688 2.185 12.008 -1.2856 0.9763 -0.3016 4797TIP3 OH270964 6.214 8.082 3.563 -0.1196 -0.4561 0.0911 4797TIP3 H170965 6.183 8.026 3.634 0.9894 -1.6298 -0.2916 4797TIP3 H270966 6.178 8.168 3.582 -1.4502 -1.1814 1.0003 4798TIP3 OH270967 3.316 5.150 11.894 -0.7836 0.2218 -0.4766 4798TIP3 H170968 3.247 5.191 11.945 0.0144 0.5303 0.3944 4798TIP3 H270969 3.345 5.075 11.947 -1.0931 -0.4734 -1.2748 4799TIP3 OH270970 7.712 2.138 12.433 0.0085 0.0850 0.1417 4799TIP3 H170971 7.686 2.081 12.361 -0.2663 -1.1845 1.2078 4799TIP3 H270972 7.634 2.190 12.453 -0.5422 -0.9668 0.7992 4800TIP3 OH270973 5.102 2.680 1.723 0.1655 -0.4397 -0.0290 4800TIP3 H170974 5.092 2.726 1.806 1.1022 -1.4562 0.6877 4800TIP3 H270975 5.112 2.588 1.748 -0.5673 -0.9002 -1.3396 4801TIP3 OH270976 3.042 5.608 10.161 0.5729 0.3300 -0.4726 4801TIP3 H170977 3.004 5.559 10.233 1.8475 -0.2628 -0.1860 4801TIP3 H270978 3.015 5.560 10.082 0.5079 0.0721 -0.2940 4802TIP3 OH270979 7.460 3.031 12.203 0.2853 -0.3705 0.2991 4802TIP3 H170980 7.471 3.002 12.294 0.9205 -2.8188 -0.4828 4802TIP3 H270981 7.537 2.997 12.158 -0.8704 -0.7253 -1.4913 4803TIP3 OH270982 7.571 2.635 9.538 0.0395 -0.2653 -0.1674 4803TIP3 H170983 7.623 2.715 9.540 0.9170 -0.8272 0.2708 4803TIP3 H270984 7.572 2.604 9.629 -0.6539 -0.5369 -0.2529 4804TIP3 OH270985 0.831 9.308 9.486 0.0762 -0.2215 -0.5367 4804TIP3 H170986 0.859 9.217 9.494 0.4009 -0.1099 -0.3496 4804TIP3 H270987 0.910 9.359 9.507 -0.6884 0.1119 1.8207 4805TIP3 OH270988 8.648 5.615 9.376 -0.4492 -0.3509 -0.3865 4805TIP3 H170989 8.560 5.647 9.393 -0.1162 0.7270 -0.6045 4805TIP3 H270990 8.661 5.628 9.282 -0.0976 -0.6054 -0.3783 4806TIP3 OH270991 3.970 3.648 9.118 -0.7089 -1.1643 -0.1447 4806TIP3 H170992 3.941 3.739 9.122 0.6009 -0.6963 -0.6515 4806TIP3 H270993 3.936 3.616 9.035 0.2793 -0.5809 -0.7976 4807TIP3 OH270994 2.843 7.161 10.000 -0.6528 0.0907 0.0058 4807TIP3 H170995 2.803 7.219 10.066 -0.5451 0.3790 -0.1794 4807TIP3 H270996 2.781 7.163 9.927 -1.1981 -0.9052 0.4228 4808TIP3 OH270997 9.199 1.001 10.070 -0.5637 0.1728 0.0284 4808TIP3 H170998 9.120 1.031 10.026 0.7003 0.7541 -1.9333 4808TIP3 H270999 9.271 1.046 10.026 0.9526 -0.9775 1.1918 4809TIP3 OH271000 9.702 10.073 10.230 -0.0598 0.5086 0.0041 4809TIP3 H171001 9.695 10.117 10.314 -0.2507 -0.7784 0.6926 4809TIP3 H271002 9.632 10.007 10.231 -1.0602 1.4611 -1.7954 4810TIP3 OH271003 2.568 3.827 2.759 0.1826 0.1275 0.4783 4810TIP3 H171004 2.537 3.789 2.841 1.6496 0.7864 1.3974 4810TIP3 H271005 2.500 3.890 2.734 0.8871 1.9705 2.7232 4811TIP3 OH271006 3.498 6.347 2.056 -0.1576 -0.7255 -0.1151 4811TIP3 H171007 3.541 6.273 2.013 0.0927 -1.0042 0.5975 4811TIP3 H271008 3.568 6.394 2.100 -0.2211 0.3209 -1.0821 4812TIP3 OH271009 8.458 11.354 11.525 -0.2179 0.0922 0.0047 4812TIP3 H171010 8.518 11.371 11.598 -1.2486 1.3485 0.5858 4812TIP3 H271011 8.429 11.440 11.496 1.6386 -0.1985 -3.2430 4813TIP3 OH271012 1.679 5.452 10.492 0.0814 0.2373 -0.2160 4813TIP3 H171013 1.655 5.541 10.519 -0.1843 0.7395 -2.0165 4813TIP3 H271014 1.597 5.403 10.495 0.3872 -0.2444 1.7029 4814TIP3 OH271015 1.502 9.333 1.384 0.0511 -0.2406 -0.4397 4814TIP3 H171016 1.483 9.374 1.468 0.4887 -0.0767 -0.4201 4814TIP3 H271017 1.554 9.398 1.336 0.6527 -0.7216 -0.4522 4815TIP3 OH271018 7.967 9.695 9.579 -0.1315 -0.2616 -0.3845 4815TIP3 H171019 8.043 9.744 9.548 -0.6961 -0.9563 -3.0948 4815TIP3 H271020 7.939 9.643 9.503 -2.7725 -0.6950 0.7838 4816TIP3 OH271021 4.604 6.209 10.761 -0.1615 0.0876 0.3615 4816TIP3 H171022 4.509 6.216 10.769 -0.3042 -0.1085 -0.9979 4816TIP3 H271023 4.623 6.118 10.787 -0.3509 0.1139 0.5911 4817TIP3 OH271024 0.780 6.635 9.866 -0.3041 0.3935 -0.0759 4817TIP3 H171025 0.823 6.549 9.871 -0.8879 0.1416 0.7818 4817TIP3 H271026 0.746 6.638 9.776 -0.6433 -0.4577 0.0095 4818TIP3 OH271027 5.802 6.820 13.364 0.5004 -0.0371 -0.0323 4818TIP3 H171028 5.792 6.736 13.407 0.2585 -0.0840 -0.1744 4818TIP3 H271029 5.768 6.884 13.426 1.3844 0.0436 0.3886 4819TIP3 OH271030 5.794 2.917 8.403 -0.5585 0.0345 -0.2334 4819TIP3 H171031 5.722 2.855 8.397 -2.0727 1.8371 -2.1477 4819TIP3 H271032 5.773 2.972 8.479 0.0643 -0.8740 0.6203 4820TIP3 OH271033 6.525 0.498 9.149 0.0307 0.0069 -0.3606 4820TIP3 H171034 6.485 0.422 9.105 0.1880 0.5637 -1.5006 4820TIP3 H271035 6.455 0.564 9.149 -0.0113 -0.0342 0.3670 4821TIP3 OH271036 4.786 5.599 10.819 -0.4610 -0.1788 0.1356 4821TIP3 H171037 4.782 5.507 10.846 -2.0386 -0.4894 -0.9981 4821TIP3 H271038 4.849 5.600 10.746 0.9685 0.0109 1.3193 4822TIP3 OH271039 3.941 5.317 10.884 -0.4592 -0.1184 -0.2132 4822TIP3 H171040 4.016 5.345 10.832 -0.4511 -0.6700 -0.4950 4822TIP3 H271041 3.865 5.352 10.837 -0.3611 0.9241 0.3709 4823TIP3 OH271042 9.732 4.739 10.643 0.0079 -0.0602 -0.8254 4823TIP3 H171043 9.684 4.722 10.562 1.2883 0.3585 -1.7017 4823TIP3 H271044 9.821 4.708 10.625 0.3615 0.2227 0.3554 4824TIP3 OH271045 4.976 8.773 10.237 0.0998 -0.0970 0.5177 4824TIP3 H171046 4.969 8.703 10.172 -0.4222 -0.4729 0.9773 4824TIP3 H271047 4.931 8.848 10.196 -0.5695 -0.4475 0.6035 4825TIP3 OH271048 5.590 8.369 10.901 -0.5597 0.1981 -0.0130 4825TIP3 H171049 5.525 8.359 10.970 -1.0547 -1.0842 -0.6319 4825TIP3 H271050 5.538 8.383 10.821 -0.0265 0.5060 -0.3121 4826TIP3 OH271051 5.761 6.214 8.850 0.5112 -0.2984 0.6564 4826TIP3 H171052 5.742 6.224 8.944 1.9620 -0.8381 1.0277 4826TIP3 H271053 5.780 6.303 8.821 -0.6075 -0.0240 0.6983 4827TIP3 OH271054 2.420 1.833 11.338 -0.4098 -0.1753 0.3734 4827TIP3 H171055 2.444 1.879 11.419 0.2721 -0.2536 0.2211 4827TIP3 H271056 2.333 1.867 11.316 0.1205 1.1298 0.1982 4828TIP3 OH271057 4.826 8.167 1.677 0.1213 0.5102 0.6019 4828TIP3 H171058 4.804 8.136 1.765 -1.6093 -0.3493 -0.0812 4828TIP3 H271059 4.751 8.220 1.651 1.7510 2.9281 0.5845 4829TIP3 OH271060 7.971 8.098 9.201 0.1168 0.5500 -0.2575 4829TIP3 H171061 7.975 8.061 9.113 -2.3085 1.3384 -0.7923 4829TIP3 H271062 7.955 8.191 9.187 0.0508 0.7493 1.0196 4830TIP3 OH271063 6.776 4.738 12.038 -0.4913 -0.2066 -0.4150 4830TIP3 H171064 6.789 4.801 11.967 -0.3972 0.7686 0.4358 4830TIP3 H271065 6.805 4.654 12.001 -0.1240 0.3352 -1.4114 4831TIP3 OH271066 8.907 0.380 9.224 -0.3447 0.3164 -0.1354 4831TIP3 H171067 8.956 0.462 9.223 0.9549 -0.4223 -1.1481 4831TIP3 H271068 8.835 0.395 9.163 -0.5317 0.9214 0.2213 4832TIP3 OH271069 1.206 2.997 9.620 -0.3830 0.3961 -0.1665 4832TIP3 H171070 1.183 2.905 9.628 2.0842 -0.2719 -0.0380 4832TIP3 H271071 1.251 3.018 9.702 0.9052 1.1250 -1.0219 4833TIP3 OH271072 6.425 10.064 13.074 -0.2117 -0.1526 -0.2698 4833TIP3 H171073 6.438 10.159 13.074 -1.8346 0.1180 -1.2158 4833TIP3 H271074 6.506 10.029 13.036 -0.3671 1.0200 -1.7826 4834TIP3 OH271075 9.589 5.850 8.975 -0.2877 -0.4941 -0.1085 4834TIP3 H171076 9.630 5.824 9.057 -0.2718 0.3452 0.1563 4834TIP3 H271077 9.632 5.931 8.950 1.0591 -1.7065 -1.9717 4835TIP3 OH271078 8.209 3.369 9.007 0.6704 -0.0418 -0.0872 4835TIP3 H171079 8.242 3.294 8.956 3.3189 0.6993 0.3876 4835TIP3 H271080 8.155 3.418 8.945 0.9593 -1.0128 -1.1543 4836TIP3 OH271081 10.236 9.278 2.616 -0.1155 -0.2287 0.1637 4836TIP3 H171082 10.188 9.212 2.566 0.7991 -0.5276 -0.3396 4836TIP3 H271083 10.323 9.239 2.630 -0.2262 -0.0126 1.6841 4837TIP3 OH271084 2.498 9.497 11.865 -0.0640 -0.0141 0.4210 4837TIP3 H171085 2.412 9.535 11.884 -0.5719 -1.1009 0.3967 4837TIP3 H271086 2.515 9.438 11.938 0.3826 -0.2736 0.1139 4838TIP3 OH271087 1.859 9.835 9.601 0.8216 0.6918 -0.1199 4838TIP3 H171088 1.818 9.918 9.577 1.0929 0.3812 -1.7811 4838TIP3 H271089 1.943 9.860 9.639 1.0750 1.1926 -0.9770 4839TIP3 OH271090 6.631 8.566 10.910 0.5213 -0.1045 -0.2464 4839TIP3 H171091 6.584 8.575 10.993 1.7655 0.5438 0.4159 4839TIP3 H271092 6.686 8.489 10.921 0.0637 -0.5235 -0.8058 4840TIP3 OH271093 8.661 6.899 3.865 -0.1435 -0.4512 0.3926 4840TIP3 H171094 8.737 6.905 3.922 -0.2697 -0.0603 0.5234 4840TIP3 H271095 8.646 6.805 3.856 0.8703 -0.5587 -0.3382 4841TIP3 OH271096 11.484 5.713 10.880 0.0693 0.1731 -0.4553 4841TIP3 H171097 11.421 5.760 10.935 1.1503 1.2357 -0.0814 4841TIP3 H271098 11.454 5.729 10.790 -1.1803 -0.8054 -0.2384 4842TIP3 OH271099 5.444 5.361 13.574 -0.0046 0.7667 -0.0256 4842TIP3 H171100 5.361 5.400 13.548 -0.2206 1.3618 1.4364 4842TIP3 H271101 5.508 5.399 13.515 -0.5998 1.2612 -0.3617 4843TIP3 OH271102 2.978 8.382 12.189 0.2881 0.3558 -0.0326 4843TIP3 H171103 3.038 8.320 12.230 0.8146 2.5067 2.7746 4843TIP3 H271104 2.904 8.388 12.250 -0.7947 0.8816 -1.3355 4844TIP3 OH271105 1.537 11.567 11.310 0.0578 -0.4079 -0.2159 4844TIP3 H171106 1.522 11.642 11.252 2.2718 -0.2479 -0.6659 4844TIP3 H271107 1.449 11.535 11.330 -0.9544 2.0222 -0.3645 4845TIP3 OH271108 2.706 6.283 13.408 0.1115 0.1490 1.0409 4845TIP3 H171109 2.674 6.294 13.319 1.0832 -0.3311 0.6156 4845TIP3 H271110 2.646 6.219 13.447 0.9677 -1.3544 0.0004 4846TIP3 OH271111 4.843 1.445 0.156 0.1291 -0.5825 0.1590 4846TIP3 H171112 4.845 1.351 0.138 -1.0809 -0.4574 -0.7534 4846TIP3 H271113 4.778 1.455 0.225 0.0508 -0.3931 0.0582 4847TIP3 OH271114 2.612 5.289 12.936 -0.4480 0.1689 -0.4688 4847TIP3 H171115 2.602 5.384 12.940 -0.1473 0.2281 -1.1034 4847TIP3 H271116 2.644 5.265 13.023 2.0448 0.9552 -1.1022 4848TIP3 OH271117 3.327 7.872 9.578 0.9887 0.1808 -0.5034 4848TIP3 H171118 3.327 7.795 9.520 2.8797 -0.8368 0.7643 4848TIP3 H271119 3.235 7.897 9.583 0.3988 -1.5730 -1.5011 4849TIP3 OH271120 4.702 8.645 8.585 0.0235 -0.5390 -0.3025 4849TIP3 H171121 4.755 8.581 8.632 -0.3729 -0.8765 -0.3087 4849TIP3 H271122 4.687 8.606 8.499 -0.7487 -0.7234 -0.0895 4850TIP3 OH271123 0.910 6.596 9.230 0.1362 0.3479 0.4787 4850TIP3 H171124 0.974 6.554 9.287 -0.2403 1.6996 1.9705 4850TIP3 H271125 0.825 6.579 9.271 -0.0578 2.1663 0.9096 4851TIP3 OH271126 2.806 11.415 1.046 -0.0962 0.1982 -0.3912 4851TIP3 H171127 2.733 11.474 1.066 -0.0548 0.1884 -0.2119 4851TIP3 H271128 2.786 11.335 1.094 0.4126 0.4631 0.2768 4852TIP3 OH271129 3.578 2.022 13.124 0.1090 0.6974 -0.8123 4852TIP3 H171130 3.527 2.077 13.184 2.7714 2.4694 0.0462 4852TIP3 H271131 3.564 1.933 13.155 -1.1137 1.2915 0.4237 4853TIP3 OH271132 7.436 6.149 11.000 -0.0849 -0.2736 0.2759 4853TIP3 H171133 7.451 6.071 10.946 -0.6268 -0.2533 0.0922 4853TIP3 H271134 7.508 6.208 10.977 0.0710 -0.5389 0.0764 4854TIP3 OH271135 5.522 2.941 12.548 0.0283 -0.6768 0.6497 4854TIP3 H171136 5.502 3.033 12.527 0.7589 -0.4036 1.0770 4854TIP3 H271137 5.611 2.944 12.583 0.3926 -1.6802 -0.1440 4855TIP3 OH271138 6.696 4.403 9.604 0.2562 0.6736 -0.1592 4855TIP3 H171139 6.753 4.384 9.529 -0.0799 -1.9194 0.1473 4855TIP3 H271140 6.716 4.333 9.667 -0.6414 1.8450 1.4929 4856TIP3 OH271141 3.437 9.530 11.424 -0.4331 0.3507 0.2220 4856TIP3 H171142 3.501 9.459 11.415 0.9119 1.5871 -0.2063 4856TIP3 H271143 3.355 9.492 11.391 0.1308 -1.1615 0.4852 4857TIP3 OH271144 9.401 6.027 8.750 -0.0745 -0.4837 -0.5523 4857TIP3 H171145 9.339 6.072 8.692 0.6355 0.0632 -0.8977 4857TIP3 H271146 9.432 5.952 8.699 -2.4106 -2.3540 0.5608 4858TIP3 OH271147 6.361 2.531 10.898 -0.4590 -0.4675 0.3917 4858TIP3 H171148 6.333 2.618 10.927 -0.1154 -0.6568 1.3246 4858TIP3 H271149 6.280 2.488 10.869 -0.7599 -0.1395 0.7353 4859TIP3 OH271150 8.237 0.650 12.429 0.4361 -0.4050 -0.2820 4859TIP3 H171151 8.312 0.642 12.370 -1.0425 1.2748 -2.5095 4859TIP3 H271152 8.164 0.610 12.382 -0.4998 -0.3835 1.0803 4860TIP3 OH271153 7.737 4.746 9.410 -0.5476 0.1083 0.2580 4860TIP3 H171154 7.673 4.783 9.470 -0.2679 -0.1483 0.7138 4860TIP3 H271155 7.723 4.652 9.415 -1.2650 0.1272 -0.9101 4861TIP3 OH271156 5.766 6.139 9.464 0.5151 0.2129 -0.0131 4861TIP3 H171157 5.724 6.065 9.507 -3.0487 1.9373 -0.1400 4861TIP3 H271158 5.758 6.121 9.370 3.3467 -1.0039 -0.1131 4862TIP3 OH271159 3.569 7.172 11.188 0.0552 -0.3185 0.4433 4862TIP3 H171160 3.570 7.268 11.185 -0.3822 -0.1819 2.6285 4862TIP3 H271161 3.618 7.145 11.111 -1.0682 1.6268 -1.0498 4863TIP3 OH271162 3.223 10.348 10.499 0.0885 -0.3550 -0.0676 4863TIP3 H171163 3.309 10.347 10.541 -0.3546 1.5006 1.0423 4863TIP3 H271164 3.169 10.294 10.556 0.2802 -0.6817 -0.1933 4864TIP3 OH271165 6.154 3.285 11.521 -0.0843 0.3225 -0.0401 4864TIP3 H171166 6.114 3.314 11.603 -4.0860 -0.2273 -1.5537 4864TIP3 H271167 6.168 3.365 11.471 -1.8748 0.3925 -0.4749 4865TIP3 OH271168 3.202 9.093 3.269 0.4435 -0.2900 -0.3391 4865TIP3 H171169 3.250 9.113 3.349 -0.7104 0.0555 0.2761 4865TIP3 H271170 3.196 8.998 3.267 -0.2474 -0.2760 0.4340 4866TIP3 OH271171 8.634 7.736 10.045 0.3661 -0.3085 0.0204 4866TIP3 H171172 8.545 7.710 10.069 -0.4946 -0.8663 -3.2466 4866TIP3 H271173 8.689 7.664 10.077 -0.5230 -0.6148 0.9112 4867TIP3 OH271174 8.838 3.817 10.400 -0.3156 -0.5403 -0.0757 4867TIP3 H171175 8.788 3.899 10.398 -1.7984 -1.4076 -0.1814 4867TIP3 H271176 8.819 3.775 10.316 -0.2982 -1.3903 0.3364 4868TIP3 OH271177 2.799 6.314 10.269 -0.1494 -0.0202 0.1967 4868TIP3 H171178 2.749 6.285 10.193 1.0992 0.7794 -0.9790 4868TIP3 H271179 2.843 6.236 10.300 0.7672 -0.0284 -1.0536 4869TIP3 OH271180 2.933 10.914 2.466 0.4469 -0.4902 0.1834 4869TIP3 H171181 2.939 10.875 2.378 -0.6067 1.1492 -0.6791 4869TIP3 H271182 2.865 10.981 2.457 -1.5404 -1.9692 2.9494 4870TIP3 OH271183 2.464 4.735 11.514 -0.1074 0.0543 0.7342 4870TIP3 H171184 2.485 4.824 11.542 -1.8819 0.8753 -0.3854 4870TIP3 H271185 2.382 4.743 11.466 0.0806 -2.0777 -0.0720 4871TIP3 OH271186 4.753 5.248 8.572 0.2785 -0.4763 -0.0672 4871TIP3 H171187 4.743 5.210 8.659 -0.7686 1.0044 0.5008 4871TIP3 H271188 4.844 5.233 8.549 0.8466 -0.0211 1.7340 4872TIP3 OH271189 5.726 6.613 8.405 -0.3895 0.1003 -0.0588 4872TIP3 H171190 5.774 6.636 8.485 0.1232 -1.7116 0.1923 4872TIP3 H271191 5.637 6.594 8.435 -0.8990 1.8713 -0.3065 4873TIP3 OH271192 9.014 0.458 12.698 -0.1843 -0.1547 0.7828 4873TIP3 H171193 9.062 0.504 12.629 -0.7278 0.2369 0.6678 4873TIP3 H271194 9.029 0.511 12.777 0.4255 -0.5944 0.9782 4874TIP3 OH271195 0.063 6.177 1.495 0.3263 -0.1147 -0.3301 4874TIP3 H171196 0.109 6.096 1.515 0.1860 -0.3113 -0.7858 4874TIP3 H271197 -0.028 6.149 1.481 0.5368 -0.0988 -1.9091 4875TIP3 OH271198 6.732 5.252 9.381 -0.2620 0.0842 -0.1867 4875TIP3 H171199 6.686 5.300 9.312 0.4346 -0.1348 -0.8196 4875TIP3 H271200 6.715 5.160 9.361 -2.4185 0.0188 1.5862 4876TIP3 OH271201 5.325 3.382 9.500 0.1128 0.5289 -0.2927 4876TIP3 H171202 5.261 3.311 9.493 1.2397 -0.6429 0.8739 4876TIP3 H271203 5.274 3.456 9.533 -1.1633 0.4332 -1.9006 4877TIP3 OH271204 3.490 5.143 0.448 0.1568 -0.2661 -0.1763 4877TIP3 H171205 3.489 5.164 0.355 0.7553 1.6044 0.1812 4877TIP3 H271206 3.583 5.139 0.470 0.0812 1.8933 0.8019 4878TIP3 OH271207 2.766 4.452 11.954 -0.0883 -0.5956 -0.1287 4878TIP3 H171208 2.852 4.466 11.912 0.4260 2.3821 1.6464 4878TIP3 H271209 2.713 4.525 11.924 -1.0725 -0.7957 1.0744 4879TIP3 OH271210 3.545 10.008 9.136 -0.0219 -0.5183 0.4611 4879TIP3 H171211 3.598 10.018 9.058 1.9918 3.0956 2.0517 4879TIP3 H271212 3.590 9.941 9.188 0.8357 -0.2034 0.1347 4880TIP3 OH271213 3.914 6.301 10.503 -0.2957 -0.3816 -0.2329 4880TIP3 H171214 3.928 6.211 10.533 -1.4324 -0.6800 -0.5311 4880TIP3 H271215 3.861 6.341 10.572 0.7924 0.2929 0.2369 4881TIP3 OH271216 6.558 4.688 0.198 -0.0767 0.1386 -0.0875 4881TIP3 H171217 6.481 4.714 0.249 0.1778 0.6304 0.0480 4881TIP3 H271218 6.522 4.657 0.115 -0.4962 -0.6366 0.3685 4882TIP3 OH271219 7.990 6.554 9.063 0.2919 0.1112 -0.2006 4882TIP3 H171220 8.031 6.640 9.062 -1.3473 0.9550 1.3034 4882TIP3 H271221 7.999 6.522 8.973 2.2277 1.1789 -0.4323 4883TIP3 OH271222 4.283 0.030 9.380 -0.1856 -0.4192 0.5462 4883TIP3 H171223 4.252 -0.015 9.302 1.4944 0.2671 -0.5773 4883TIP3 H271224 4.302 0.120 9.351 -0.5553 0.1619 2.0001 4884TIP3 OH271225 9.751 4.340 1.452 0.5534 0.1260 0.6616 4884TIP3 H171226 9.827 4.359 1.507 -0.3878 0.8382 1.7486 4884TIP3 H271227 9.679 4.387 1.494 -1.0312 -2.5164 1.0834 4885TIP3 OH271228 9.643 9.523 11.366 0.1400 0.7247 -0.0736 4885TIP3 H171229 9.593 9.598 11.399 1.0030 1.0394 0.5524 4885TIP3 H271230 9.733 9.543 11.390 0.1277 -1.6787 2.4214 4886TIP3 OH271231 7.542 4.929 11.649 0.0137 0.8228 -0.2536 4886TIP3 H171232 7.539 4.909 11.555 0.4818 0.6527 -0.2381 4886TIP3 H271233 7.455 4.908 11.682 -0.6068 2.2074 -0.9067 4887TIP3 OH271234 6.816 8.349 10.920 -0.2775 0.2943 -0.2745 4887TIP3 H171235 6.905 8.382 10.905 -0.9024 2.0756 -0.2640 4887TIP3 H271236 6.829 8.266 10.967 1.4504 -1.0856 -2.9245 4888TIP3 OH271237 7.276 0.911 9.659 -0.2576 0.1145 -0.4247 4888TIP3 H171238 7.204 0.940 9.716 0.1610 0.0290 0.1592 4888TIP3 H271239 7.237 0.843 9.604 -0.7046 0.2895 -0.3325 4889TIP3 OH271240 7.762 3.475 12.352 -0.0655 -0.2045 0.0202 4889TIP3 H171241 7.709 3.549 12.320 1.6124 0.9462 -0.2424 4889TIP3 H271242 7.830 3.516 12.405 0.9395 -1.5725 -0.1696 4890TIP3 OH271243 4.680 9.840 10.868 0.0273 0.0269 -0.0112 4890TIP3 H171244 4.662 9.783 10.943 1.1894 0.2456 0.4572 4890TIP3 H271245 4.746 9.901 10.900 0.3436 0.2950 -1.1406 4891TIP3 OH271246 3.872 2.949 12.081 -0.0134 0.0617 -0.1157 4891TIP3 H171247 3.845 3.028 12.034 0.2416 -0.4865 -1.2131 4891TIP3 H271248 3.919 2.897 12.015 0.4786 -0.6629 0.7912 4892TIP3 OH271249 5.711 10.245 10.457 -0.1065 -0.3190 0.2766 4892TIP3 H171250 5.711 10.160 10.502 -0.3584 -1.4710 -1.7867 4892TIP3 H271251 5.621 10.256 10.427 -0.1168 0.7921 0.6455 4893TIP3 OH271252 4.445 2.710 11.086 -0.2368 -0.1979 0.0514 4893TIP3 H171253 4.362 2.664 11.100 -0.4935 0.8556 2.3868 4893TIP3 H271254 4.438 2.745 10.997 -1.4620 -1.7126 -0.5035 4894TIP3 OH271255 0.561 9.796 0.023 -0.5168 0.1855 0.1261 4894TIP3 H171256 0.547 9.714 0.071 -0.0054 -0.0692 -0.1477 4894TIP3 H271257 0.519 9.863 0.076 -0.6199 -0.2059 0.5391 4895TIP3 OH271258 4.467 1.740 8.910 -0.0562 0.1608 0.4644 4895TIP3 H171259 4.543 1.797 8.902 -1.6026 2.3776 0.6790 4895TIP3 H271260 4.478 1.675 8.840 1.1553 1.4716 -0.6157 4896TIP3 OH271261 5.410 0.277 9.415 -0.5376 -0.0700 0.0686 4896TIP3 H171262 5.364 0.321 9.487 0.0018 0.5233 0.0547 4896TIP3 H271263 5.390 0.185 9.428 -1.8189 0.1682 0.0100 4897TIP3 OH271264 4.027 7.424 11.137 0.3068 -0.2310 -0.2864 4897TIP3 H171265 4.009 7.346 11.084 0.5193 -1.3278 1.1863 4897TIP3 H271266 3.951 7.481 11.123 0.1279 -0.7193 -1.3473 4898TIP3 OH271267 4.177 1.701 8.849 0.0918 0.1453 0.0831 4898TIP3 H171268 4.273 1.710 8.845 0.0523 1.5529 1.3308 4898TIP3 H271269 4.162 1.607 8.858 1.3419 -0.1223 -0.3519 4899TIP3 OH271270 1.822 5.726 11.072 -0.1506 0.4546 0.2481 4899TIP3 H171271 1.787 5.700 10.988 -1.5818 2.7048 0.0690 4899TIP3 H271272 1.804 5.820 11.078 -0.1336 0.3722 3.0670 4900TIP3 OH271273 0.593 7.139 10.609 -0.2730 -0.6757 0.4964 4900TIP3 H171274 0.528 7.092 10.558 1.3335 -2.2255 -0.2566 4900TIP3 H271275 0.677 7.114 10.569 0.9035 -0.2265 2.5308 4901TIP3 OH271276 3.774 6.850 9.225 -0.3354 0.4024 -0.0928 4901TIP3 H171277 3.767 6.877 9.133 -0.9493 -0.0260 -0.1777 4901TIP3 H271278 3.741 6.760 9.225 0.4968 0.0934 0.3944 4902TIP3 OH271279 1.554 8.265 11.784 -0.5970 -0.3330 0.4786 4902TIP3 H171280 1.643 8.298 11.770 0.0227 -2.3368 -0.8676 4902TIP3 H271281 1.499 8.342 11.783 1.0343 0.8956 0.5252 4903TIP3 OH271282 8.989 3.916 11.890 0.6848 0.3806 -0.4760 4903TIP3 H171283 9.057 3.904 11.956 0.1911 -0.7776 -0.1567 4903TIP3 H271284 8.912 3.945 11.940 -0.1498 -1.9688 -0.2588 4904TIP3 OH271285 11.427 9.240 0.332 -0.0458 -1.4244 -0.0315 4904TIP3 H171286 11.513 9.217 0.367 -0.1289 -1.7494 -0.0403 4904TIP3 H271287 11.404 9.321 0.377 1.2161 -0.1203 -1.5945 4905TIP3 OH271288 6.593 8.632 12.153 -0.0953 0.0489 -0.3968 4905TIP3 H171289 6.599 8.697 12.223 0.6143 0.2526 -0.6450 4905TIP3 H271290 6.552 8.556 12.195 -1.2473 0.7630 -0.1904 4906TIP3 OH271291 8.607 10.326 11.364 -0.4716 -0.2644 0.4847 4906TIP3 H171292 8.582 10.266 11.435 -1.2714 -0.8680 -0.2785 4906TIP3 H271293 8.677 10.280 11.317 2.5687 1.5724 2.8297 4907TIP3 OH271294 5.259 5.670 1.761 0.4020 0.4214 0.6444 4907TIP3 H171295 5.165 5.674 1.741 0.5505 -0.0723 -0.2073 4907TIP3 H271296 5.264 5.672 1.856 -0.5604 -1.0918 0.7489 4908TIP3 OH271297 3.416 9.886 10.583 -0.3928 0.1918 0.1112 4908TIP3 H171298 3.467 9.884 10.503 -0.0564 -0.7476 0.3401 4908TIP3 H271299 3.328 9.859 10.557 -0.3558 0.1713 0.0101 4909TIP3 OH271300 7.177 9.415 12.025 0.1009 -0.2514 0.2083 4909TIP3 H171301 7.260 9.446 11.989 -0.6983 2.4799 0.4738 4909TIP3 H271302 7.190 9.322 12.040 2.4452 -0.2975 -1.5818 4910TIP3 OH271303 1.263 6.308 2.112 0.3166 0.0797 -0.4662 4910TIP3 H171304 1.302 6.384 2.069 -0.5716 1.0884 0.4414 4910TIP3 H271305 1.256 6.334 2.204 -0.9139 -0.7162 -0.3105 4911TIP3 OH271306 4.415 8.542 11.292 -0.1853 0.1185 -0.6212 4911TIP3 H171307 4.476 8.494 11.348 -1.5203 -1.7642 -0.6770 4911TIP3 H271308 4.449 8.530 11.203 0.1442 0.3032 -0.5207 4912TIP3 OH271309 0.095 1.310 8.901 -0.3565 -0.1305 0.1926 4912TIP3 H171310 0.122 1.222 8.873 -0.5828 -0.7275 1.7185 4912TIP3 H271311 0.177 1.352 8.928 -0.3024 -0.0258 -0.1317 4913TIP3 OH271312 1.954 0.112 4.319 -0.3399 0.5553 -0.2500 4913TIP3 H171313 1.981 0.187 4.266 -0.8868 -0.5116 -2.1571 4913TIP3 H271314 1.985 0.036 4.269 -0.6080 -0.5126 1.1575 4914TIP3 OH271315 3.201 9.118 0.769 0.2748 0.0690 0.0010 4914TIP3 H171316 3.284 9.106 0.815 0.1081 -2.4209 -0.1717 4914TIP3 H271317 3.225 9.126 0.677 0.3589 -2.7151 -0.3231 4915TIP3 OH271318 9.794 11.314 0.026 -0.5173 -1.0348 0.3340 4915TIP3 H171319 9.805 11.395 0.076 1.6883 0.0219 -1.6337 4915TIP3 H271320 9.849 11.250 0.071 0.3694 -0.4705 0.0953 4916TIP3 OH271321 8.123 5.661 0.732 -0.4385 -0.2126 0.1217 4916TIP3 H171322 8.075 5.738 0.700 -0.5319 -0.3741 -0.1313 4916TIP3 H271323 8.212 5.693 0.747 -1.0867 0.6484 2.6713 4917TIP3 OH271324 4.337 0.713 10.384 0.1994 0.2343 -0.0323 4917TIP3 H171325 4.323 0.650 10.456 -0.3317 -0.4592 -0.7131 4917TIP3 H271326 4.262 0.772 10.389 -0.1948 -0.2230 -0.4117 4918TIP3 OH271327 10.826 3.657 9.908 -0.1241 0.1628 0.0871 4918TIP3 H171328 10.846 3.736 9.857 1.8112 -1.3232 -1.6630 4918TIP3 H271329 10.825 3.686 9.999 2.0451 1.9694 -0.3884 4919TIP3 OH271330 10.415 2.566 10.143 0.2091 -0.1182 0.0198 4919TIP3 H171331 10.354 2.635 10.116 1.6501 1.6559 1.0376 4919TIP3 H271332 10.400 2.556 10.237 -0.0912 -1.3291 -0.1473 4920TIP3 OH271333 10.451 11.073 12.317 -0.2666 0.1599 -0.3137 4920TIP3 H171334 10.424 11.120 12.238 1.9427 -2.3460 -2.7508 4920TIP3 H271335 10.546 11.085 12.321 -0.0802 -1.4274 0.8195 4921TIP3 OH271336 0.884 10.545 11.763 0.2162 -0.5710 -0.2314 4921TIP3 H171337 0.804 10.598 11.755 0.1418 -0.8154 -1.2574 4921TIP3 H271338 0.941 10.577 11.694 0.0413 -2.0161 -1.1073 4922TIP3 OH271339 6.782 5.104 10.477 -0.9934 0.0800 -0.0919 4922TIP3 H171340 6.709 5.121 10.537 -0.6601 -2.2826 1.0736 4922TIP3 H271341 6.745 5.045 10.411 -0.3201 -0.6263 0.1496 4923TIP3 OH271342 3.768 11.196 0.786 -0.1622 0.1130 0.4916 4923TIP3 H171343 3.787 11.127 0.722 -0.3525 0.3730 0.1562 4923TIP3 H271344 3.852 11.211 0.829 -0.1526 -0.4347 0.6721 4924TIP3 OH271345 3.516 5.495 9.370 0.1420 0.4679 0.0679 4924TIP3 H171346 3.492 5.470 9.280 0.0320 1.8363 -0.3139 4924TIP3 H271347 3.438 5.476 9.422 0.0396 0.1030 -0.2169 4925TIP3 OH271348 3.652 8.295 9.769 -0.1676 0.1852 0.1072 4925TIP3 H171349 3.666 8.214 9.818 -2.1227 0.4079 1.1481 4925TIP3 H271350 3.654 8.364 9.836 1.4599 1.0293 -0.7639 4926TIP3 OH271351 10.687 5.465 11.546 0.3922 -0.5373 0.1609 4926TIP3 H171352 10.694 5.372 11.568 0.0211 -1.0442 -1.7074 4926TIP3 H271353 10.623 5.468 11.475 2.5341 0.7675 -1.8530 4927TIP3 OH271354 5.406 4.606 9.092 -0.0760 -0.3179 0.0490 4927TIP3 H171355 5.365 4.692 9.101 -2.0309 -0.6901 -3.4756 4927TIP3 H271356 5.488 4.613 9.141 -0.4085 3.3229 0.3620 4928TIP3 OH271357 2.649 7.198 13.126 0.2152 -0.4036 -0.7331 4928TIP3 H171358 2.641 7.272 13.066 2.0925 1.3018 0.9360 4928TIP3 H271359 2.639 7.121 13.071 1.9664 1.0279 -3.3040 4929TIP3 OH271360 3.938 1.160 9.155 -0.1696 0.1197 -0.0311 4929TIP3 H171361 3.899 1.210 9.227 0.1282 0.5737 -0.1836 4929TIP3 H271362 3.869 1.100 9.127 -0.7075 0.8124 -0.1992 4930TIP3 OH271363 6.538 7.532 8.486 0.1564 0.1539 0.1172 4930TIP3 H171364 6.613 7.527 8.545 0.7723 4.0018 -0.1101 4930TIP3 H271365 6.573 7.507 8.400 0.6995 0.1396 0.3379 4931TIP3 OH271366 1.216 4.823 11.476 -0.4919 0.3051 0.5742 4931TIP3 H171367 1.221 4.729 11.457 0.1001 -0.0772 2.4672 4931TIP3 H271368 1.284 4.838 11.542 -1.2795 1.8743 1.0736 4932TIP3 OH271369 7.001 9.865 13.449 0.4932 -0.2851 0.1036 4932TIP3 H171370 7.067 9.930 13.473 1.9087 -1.1239 -1.2984 4932TIP3 H271371 7.030 9.833 13.363 -2.3281 0.0530 -1.0569 4933TIP3 OH271372 5.941 4.996 11.062 -0.4244 0.3363 0.3324 4933TIP3 H171373 5.853 4.975 11.095 -0.8544 1.4522 -0.0429 4933TIP3 H271374 5.944 5.092 11.063 0.0406 0.3777 -1.5553 4934TIP3 OH271375 6.097 9.429 3.746 0.4892 -0.0192 0.0749 4934TIP3 H171376 6.178 9.430 3.694 0.1799 1.5217 -0.4241 4934TIP3 H271377 6.051 9.351 3.717 1.7916 -0.9282 0.3671 4935TIP3 OH271378 7.592 0.704 7.992 0.0787 0.0607 0.5291 4935TIP3 H171379 7.675 0.665 7.964 0.1898 -0.2286 1.2474 4935TIP3 H271380 7.615 0.761 8.064 -0.1636 1.0739 -0.1777 4936TIP3 OH271381 9.383 6.486 8.872 0.3544 0.7503 0.4850 4936TIP3 H171382 9.349 6.556 8.927 -0.5407 0.1102 0.7604 4936TIP3 H271383 9.326 6.484 8.795 1.3802 1.4011 -0.3118 4937TIP3 OH271384 11.424 1.224 2.391 -0.0037 0.1911 0.1738 4937TIP3 H171385 11.417 1.156 2.324 -2.2468 -0.7736 1.2688 4937TIP3 H271386 11.409 1.306 2.344 0.2491 -0.2922 -0.7743 4938TIP3 OH271387 7.814 7.607 13.231 0.0899 -0.5901 0.1819 4938TIP3 H171388 7.897 7.559 13.233 -1.0896 -2.9098 -1.7837 4938TIP3 H271389 7.836 7.690 13.188 1.2694 -1.4357 -0.9163 4939TIP3 OH271390 5.462 2.843 9.324 -0.4266 0.3508 -0.0042 4939TIP3 H171391 5.435 2.867 9.236 -0.8328 0.1627 0.0683 4939TIP3 H271392 5.425 2.756 9.338 0.0482 0.1732 0.1708 4940TIP3 OH271393 7.955 8.234 13.078 0.2256 0.4346 0.3207 4940TIP3 H171394 7.876 8.184 13.096 0.6321 -0.1714 0.4676 4940TIP3 H271395 7.951 8.253 12.984 0.7702 -1.1537 -0.0606 4941TIP3 OH271396 6.949 10.223 0.764 -0.5662 0.3744 0.3374 4941TIP3 H171397 6.924 10.182 0.847 -2.9068 -0.8367 -0.8626 4941TIP3 H271398 6.867 10.261 0.731 0.4848 1.5637 -1.0515 4942TIP3 OH271399 4.527 0.919 2.349 -0.4527 0.2925 -0.0744 4942TIP3 H171400 4.487 0.858 2.411 -1.7626 -0.3154 -1.4657 4942TIP3 H271401 4.465 0.991 2.342 -0.5854 0.0898 -1.0852 4943TIP3 OH271402 7.824 2.725 0.014 -0.5494 -0.1585 -0.1539 4943TIP3 H171403 7.872 2.714 -0.068 -0.4845 -0.9848 -0.0115 4943TIP3 H271404 7.883 2.692 0.082 -1.4784 -1.6754 -0.0297 4944TIP3 OH271405 5.517 10.344 10.819 -0.1504 -0.1291 -0.7023 4944TIP3 H171406 5.538 10.434 10.795 -0.2619 -0.4074 -1.9323 4944TIP3 H271407 5.598 10.295 10.801 0.0703 -0.2046 0.4322 4945TIP3 OH271408 8.356 5.083 10.197 0.4820 0.4269 -0.0607 4945TIP3 H171409 8.407 5.022 10.250 2.3891 3.1914 1.5116 4945TIP3 H271410 8.418 5.120 10.135 -0.1753 1.9646 0.1487 4946TIP3 OH271411 8.375 1.799 10.821 -0.0849 0.0964 0.5122 4946TIP3 H171412 8.298 1.764 10.778 0.4097 -0.0046 -0.3003 4946TIP3 H271413 8.379 1.751 10.904 -0.8699 0.0800 0.5509 4947TIP3 OH271414 5.747 8.964 10.752 -0.3655 0.0549 0.2688 4947TIP3 H171415 5.706 8.880 10.732 -0.2556 0.3123 -1.1321 4947TIP3 H271416 5.841 8.947 10.748 -0.2648 -0.2910 2.4535 4948TIP3 OH271417 7.472 1.226 9.105 0.0306 0.2030 -0.0543 4948TIP3 H171418 7.482 1.262 9.193 0.5171 -0.2683 0.0887 4948TIP3 H271419 7.518 1.142 9.108 0.2573 0.2938 -0.8297 4949TIP3 OH271420 5.615 5.662 10.938 -0.7975 -0.2592 0.6442 4949TIP3 H171421 5.583 5.677 10.849 0.4897 -0.7776 0.0623 4949TIP3 H271422 5.661 5.578 10.934 0.9181 0.5819 1.2920 4950TIP3 OH271423 8.419 11.346 8.743 0.0472 0.6007 -0.0446 4950TIP3 H171424 8.503 11.306 8.718 0.6483 2.4403 -1.1681 4950TIP3 H271425 8.442 11.412 8.808 -0.8490 -0.3831 1.3192 4951TIP3 OH271426 8.786 9.397 9.933 -0.2827 0.1239 0.1892 4951TIP3 H171427 8.779 9.430 9.843 -1.5210 1.4978 0.7568 4951TIP3 H271428 8.809 9.305 9.922 2.0616 0.8019 -1.4843 4952TIP3 OH271429 10.167 1.370 11.682 0.3089 0.0894 -0.0707 4952TIP3 H171430 10.198 1.322 11.604 0.7350 0.8864 -0.3986 4952TIP3 H271431 10.217 1.333 11.754 2.8345 2.0023 -0.7127 4953TIP3 OH271432 8.923 9.991 11.079 1.1361 -0.4435 0.2642 4953TIP3 H171433 8.876 10.072 11.098 -0.5122 -1.3983 0.4412 4953TIP3 H271434 8.962 10.006 10.993 -1.1164 -0.2774 -0.7947 4954TIP3 OH271435 11.384 6.020 1.493 0.3387 -0.0076 -0.3962 4954TIP3 H171436 11.333 6.095 1.526 1.4856 0.2141 0.9496 4954TIP3 H271437 11.346 5.944 1.537 -0.1684 -0.1080 -0.9929 4955TIP3 OH271438 10.773 9.403 10.711 -0.7788 0.6206 -0.1695 4955TIP3 H171439 10.775 9.497 10.694 0.6445 0.6743 0.1053 4955TIP3 H271440 10.857 9.385 10.755 -0.7170 -0.8805 -0.8157 4956TIP3 OH271441 2.092 5.873 10.608 0.1155 -0.1989 -0.5360 4956TIP3 H171442 2.026 5.807 10.632 0.5814 -0.8970 -1.1260 4956TIP3 H271443 2.049 5.926 10.541 -0.3181 0.2151 0.0556 4957TIP3 OH271444 4.124 6.788 9.114 0.0241 0.3567 0.0041 4957TIP3 H171445 4.109 6.881 9.098 0.1890 0.5150 0.7298 4957TIP3 H271446 4.219 6.778 9.109 0.2526 0.7106 2.2394 4958TIP3 OH271447 2.093 1.992 11.718 -0.0150 0.5921 0.0216 4958TIP3 H171448 2.186 2.011 11.709 0.0341 1.1542 1.4613 4958TIP3 H271449 2.086 1.897 11.706 0.9191 0.3728 1.1422 4959TIP3 OH271450 1.641 8.421 10.681 -0.2894 0.3756 0.0250 4959TIP3 H171451 1.662 8.349 10.622 -1.1961 -1.8255 2.1878 4959TIP3 H271452 1.657 8.500 10.630 0.5873 -1.3371 -2.5434 4960TIP3 OH271453 5.613 2.661 12.883 0.6853 0.5492 0.2073 4960TIP3 H171454 5.605 2.569 12.908 -0.8891 0.5365 -0.2222 4960TIP3 H271455 5.537 2.703 12.922 0.4615 1.3297 -1.0075 4961TIP3 OH271456 0.150 10.440 9.849 -0.6545 -0.2142 -0.1226 4961TIP3 H171457 0.117 10.490 9.923 1.1810 0.1821 0.4587 4961TIP3 H271458 0.136 10.496 9.773 0.8111 0.9705 0.4405 4962TIP3 OH271459 6.792 10.955 10.673 0.2366 -0.1227 0.1057 4962TIP3 H171460 6.784 10.954 10.768 -0.0755 -0.5684 0.0802 4962TIP3 H271461 6.875 10.911 10.655 -1.0893 -2.8091 0.0740 4963TIP3 OH271462 7.175 8.355 12.104 -0.3154 0.1320 -0.1489 4963TIP3 H171463 7.269 8.374 12.097 -0.1812 0.3227 1.8338 4963TIP3 H271464 7.133 8.440 12.088 -0.0089 0.6422 1.5721 4964TIP3 OH271465 5.000 7.799 1.649 -0.7430 -0.2582 0.0016 4964TIP3 H171466 4.986 7.810 1.744 0.1768 -0.4974 0.1705 4964TIP3 H271467 4.973 7.709 1.632 0.5316 -0.7239 0.3308 4965TIP3 OH271468 9.915 3.159 0.315 -0.0102 -0.3798 0.7129 4965TIP3 H171469 9.916 3.254 0.304 0.7694 -0.5874 -1.4108 4965TIP3 H271470 9.837 3.130 0.269 0.0468 -0.8277 0.8898 4966TIP3 OH271471 8.017 10.422 9.403 -0.0239 -0.4020 0.0483 4966TIP3 H171472 8.050 10.504 9.366 1.8980 -1.0252 0.2527 4966TIP3 H271473 8.006 10.363 9.328 0.9351 -0.6978 0.1237 4967TIP3 OH271474 6.691 2.038 9.965 -0.4921 0.3125 -0.1502 4967TIP3 H171475 6.754 1.994 10.023 -0.4037 -0.3859 -0.7678 4967TIP3 H271476 6.611 1.987 9.973 -1.5793 2.1401 1.9283 4968TIP3 OH271477 4.514 6.195 11.915 -0.0605 -0.0095 -0.0667 4968TIP3 H171478 4.451 6.251 11.959 2.1250 1.1316 1.7765 4968TIP3 H271479 4.562 6.253 11.856 -0.2323 -0.7377 -0.9670 4969TIP3 OH271480 6.683 4.213 9.799 0.0649 -0.2049 0.5664 4969TIP3 H171481 6.666 4.126 9.762 0.3008 0.5267 -1.4211 4969TIP3 H271482 6.774 4.208 9.829 0.0793 -0.6617 0.4619 4970TIP3 OH271483 9.534 8.443 9.217 -0.2232 0.1129 -0.5490 4970TIP3 H171484 9.543 8.434 9.122 -1.7400 -0.2536 -0.6836 4970TIP3 H271485 9.522 8.537 9.231 1.2874 0.3386 -0.5620 4971TIP3 OH271486 3.049 4.133 11.519 0.3754 -0.2315 0.0179 4971TIP3 H171487 2.977 4.072 11.503 1.5449 -1.9730 1.0747 4971TIP3 H271488 3.019 4.215 11.480 -1.9400 -1.0219 -0.0511 4972TIP3 OH271489 9.996 5.034 11.964 -0.0915 -0.3808 0.1615 4972TIP3 H171490 9.959 5.110 12.009 -0.7490 -2.0592 2.6576 4972TIP3 H271491 10.027 4.976 12.034 1.6415 -1.8383 -1.6717 4973TIP3 OH271492 3.855 10.076 9.350 -0.1793 0.4579 -0.2818 4973TIP3 H171493 3.860 10.110 9.261 -0.2945 -2.0535 -1.3265 4973TIP3 H271494 3.878 10.151 9.406 0.1615 2.0211 -2.3979 4974TIP3 OH271495 10.104 10.060 9.669 0.0918 -0.1795 0.1365 4974TIP3 H171496 10.196 10.061 9.642 0.2051 -0.3318 0.5109 4974TIP3 H271497 10.063 10.129 9.617 0.3368 -0.3686 -0.3104 4975TIP3 OH271498 5.072 8.556 2.252 -0.0379 0.1182 -0.3345 4975TIP3 H171499 5.029 8.555 2.338 0.2741 -1.2659 -0.1755 4975TIP3 H271500 5.012 8.508 2.195 0.1373 0.3341 -0.7052 4976TIP3 OH271501 5.178 1.817 12.619 -0.7469 -1.1736 0.4255 4976TIP3 H171502 5.185 1.877 12.693 -1.1624 0.2131 -0.6068 4976TIP3 H271503 5.244 1.848 12.557 -2.3437 -0.4235 -0.9943 4977TIP3 OH271504 6.667 9.225 11.112 -0.0103 -0.5328 0.0884 4977TIP3 H171505 6.737 9.282 11.142 -1.0275 0.1058 1.3026 4977TIP3 H271506 6.644 9.172 11.188 -0.6131 -0.9843 -0.3921 4978TIP3 OH271507 1.563 0.761 12.899 0.5850 -0.2330 -0.3654 4978TIP3 H171508 1.632 0.717 12.851 1.4859 0.2714 0.4152 4978TIP3 H271509 1.584 0.744 12.991 -0.0873 0.2790 -0.1110 4979TIP3 OH271510 10.258 8.454 12.622 0.1545 -0.0693 -0.0911 4979TIP3 H171511 10.340 8.454 12.672 0.8056 1.1199 -1.1186 4979TIP3 H271512 10.192 8.430 12.686 1.0405 0.8608 1.2318 4980TIP3 OH271513 8.773 8.566 10.444 -0.0387 0.4802 0.1184 4980TIP3 H171514 8.766 8.630 10.373 0.5187 0.6163 0.1815 4980TIP3 H271515 8.707 8.500 10.424 -0.8772 1.2558 0.2424 4981TIP3 OH271516 3.813 7.879 11.261 0.4021 -0.3661 -0.4556 4981TIP3 H171517 3.766 7.864 11.179 1.1391 -1.0314 -0.7645 4981TIP3 H271518 3.817 7.793 11.303 0.3821 -0.1074 0.0901 4982TIP3 OH271519 5.965 8.020 3.107 -0.0283 -0.0760 -0.1843 4982TIP3 H171520 5.891 8.072 3.140 -1.1903 -1.4011 -0.5732 4982TIP3 H271521 5.927 7.934 3.090 1.2727 -0.3492 -1.9214 4983TIP3 OH271522 5.137 9.629 12.208 0.1507 0.0103 -0.0099 4983TIP3 H171523 5.206 9.696 12.208 0.7293 -0.5693 -0.2961 4983TIP3 H271524 5.063 9.671 12.252 0.6349 0.6991 0.1736 4984TIP3 OH271525 5.795 9.110 11.220 -0.0209 0.0016 -0.1240 4984TIP3 H171526 5.750 9.047 11.163 -1.1863 0.5372 0.1914 4984TIP3 H271527 5.735 9.124 11.293 1.2986 -0.3962 1.0882 4985TIP3 OH271528 10.938 8.885 9.358 -0.0206 -0.2247 -0.4715 4985TIP3 H171529 10.851 8.852 9.339 -0.2704 0.1266 0.0312 4985TIP3 H271530 10.949 8.872 9.453 0.6126 -0.5959 -0.5908 4986TIP3 OH271531 9.549 2.472 10.948 0.8629 -0.1277 0.2114 4986TIP3 H171532 9.548 2.402 11.013 0.1833 -1.5272 -1.2538 4986TIP3 H271533 9.484 2.535 10.980 -0.6417 -1.5732 0.0767 4987TIP3 OH271534 11.478 1.154 13.340 0.5012 0.0596 -0.7127 4987TIP3 H171535 11.426 1.165 13.260 0.7187 0.3109 -0.8224 4987TIP3 H271536 11.461 1.234 13.390 2.3498 1.0947 -1.6612 4988TIP3 OH271537 4.766 7.048 11.436 0.6232 0.0544 -0.2431 4988TIP3 H171538 4.719 7.066 11.355 -1.3820 0.4334 0.9196 4988TIP3 H271539 4.697 7.039 11.502 2.1744 -0.2294 1.4344 4989TIP3 OH271540 6.445 6.600 9.078 -0.5164 -0.3092 0.1651 4989TIP3 H171541 6.433 6.532 9.146 2.5464 0.0464 1.1907 4989TIP3 H271542 6.520 6.570 9.027 0.2049 1.7379 -0.0619 4990TIP3 OH271543 4.977 5.849 10.020 -0.8648 -0.4520 -0.9126 4990TIP3 H171544 4.922 5.900 9.961 -1.6272 -1.1167 -0.8067 4990TIP3 H271545 4.917 5.822 10.090 0.3117 1.4961 0.9544 4991TIP3 OH271546 1.504 6.990 3.650 0.1743 0.1340 0.1516 4991TIP3 H171547 1.431 6.952 3.601 1.8159 -0.8434 -1.6938 4991TIP3 H271548 1.516 7.077 3.611 1.3818 -0.5841 -1.1654 4992TIP3 OH271549 0.680 10.229 9.605 0.1634 0.4666 0.3343 4992TIP3 H171550 0.768 10.268 9.605 0.3979 0.0178 -1.2365 4992TIP3 H271551 0.696 10.135 9.599 -0.4037 0.4750 -2.0428 4993TIP3 OH271552 5.074 1.508 9.153 -0.0234 -0.6357 0.0162 4993TIP3 H171553 5.050 1.565 9.079 0.9807 -0.3075 -0.0669 4993TIP3 H271554 5.104 1.427 9.112 0.7228 -0.3802 0.0567 4994TIP3 OH271555 9.656 4.045 8.893 0.1396 0.0013 -0.2629 4994TIP3 H171556 9.579 4.019 8.945 -0.1426 -0.3680 -0.8560 4994TIP3 H271557 9.660 3.981 8.822 0.8976 0.1248 -0.3391 4995TIP3 OH271558 6.495 7.497 2.140 0.3496 0.5740 -0.4907 4995TIP3 H171559 6.472 7.418 2.091 0.7063 1.4012 -2.0640 4995TIP3 H271560 6.477 7.475 2.232 0.2275 -1.2371 -0.9149 4996TIP3 OH271561 5.502 5.374 0.792 0.5305 -0.6642 -0.3388 4996TIP3 H171562 5.444 5.448 0.776 0.0799 -0.9797 -0.2087 4996TIP3 H271563 5.471 5.337 0.875 1.8824 0.0647 0.5340 4997TIP3 OH271564 2.648 4.837 12.148 0.1591 -0.0859 -0.0577 4997TIP3 H171565 2.733 4.807 12.179 0.8834 3.2838 1.7210 4997TIP3 H271566 2.590 4.826 12.224 -0.2548 0.2603 -0.3208 4998TIP3 OH271567 11.313 10.165 10.044 0.2234 0.1379 0.0592 4998TIP3 H171568 11.400 10.160 10.083 0.7508 1.0561 -0.9378 4998TIP3 H271569 11.300 10.258 10.027 -0.0285 -0.1897 -1.7950 4999TIP3 OH271570 8.334 11.136 13.516 0.5631 -0.1052 -0.4632 4999TIP3 H171571 8.281 11.188 13.456 0.2119 -2.5250 -2.4401 4999TIP3 H271572 8.352 11.194 13.590 -1.1710 2.1907 -1.7264 5000TIP3 OH271573 8.007 10.789 9.530 -0.2854 -0.3725 -0.0936 5000TIP3 H171574 8.052 10.873 9.521 1.0598 -0.9169 1.0530 5000TIP3 H271575 7.918 10.805 9.499 -0.0273 1.4380 0.0011 5001TIP3 OH271576 7.125 5.872 8.624 0.1720 0.1710 -0.5113 5001TIP3 H171577 7.047 5.828 8.658 0.8676 -1.2952 -0.7352 5001TIP3 H271578 7.090 5.942 8.568 -0.9873 -0.8271 -1.0839 5002TIP3 OH271579 7.301 7.921 10.906 0.2859 -0.2854 0.1449 5002TIP3 H171580 7.274 7.999 10.954 1.7751 1.5266 -1.7930 5002TIP3 H271581 7.254 7.849 10.949 -1.7921 1.7354 1.4930 5003TIP3 OH271582 9.772 8.054 3.543 0.2678 -0.2391 0.6554 5003TIP3 H171583 9.845 8.031 3.601 0.2272 2.3484 1.8803 5003TIP3 H271584 9.800 8.136 3.501 -1.8692 0.7806 1.0821 5004TIP3 OH271585 9.835 7.118 13.163 -0.5854 -0.3098 0.3914 5004TIP3 H171586 9.895 7.054 13.125 0.5701 1.0337 -0.1596 5004TIP3 H271587 9.787 7.152 13.087 -0.7581 -0.1025 0.5953 5005TIP3 OH271588 7.480 8.947 9.182 0.0747 0.2610 -0.3752 5005TIP3 H171589 7.554 8.950 9.243 1.9153 1.6651 -2.5144 5005TIP3 H271590 7.439 9.033 9.190 0.3746 0.4813 -1.1240 5006TIP3 OH271591 7.141 1.428 8.698 -0.3063 0.1595 0.6950 5006TIP3 H171592 7.170 1.347 8.740 0.7618 0.2397 0.1323 5006TIP3 H271593 7.187 1.431 8.615 -1.9335 0.3116 -0.2573 5007TIP3 OH271594 7.333 9.400 0.773 -0.0535 -0.1062 -0.2748 5007TIP3 H171595 7.330 9.492 0.745 0.3258 0.0772 0.2755 5007TIP3 H271596 7.247 9.385 0.812 -0.9664 -0.6493 -2.3643 5008TIP3 OH271597 10.658 10.061 12.736 -0.1144 0.0102 0.1069 5008TIP3 H171598 10.741 10.099 12.710 0.6950 -2.4364 -1.2362 5008TIP3 H271599 10.629 10.113 12.811 1.8214 1.8916 -0.3933 5009TIP3 OH271600 9.473 5.467 9.103 -0.3270 -0.1834 -0.4316 5009TIP3 H171601 9.477 5.397 9.037 0.8252 -1.4090 0.8775 5009TIP3 H271602 9.552 5.455 9.155 -0.4988 1.6514 0.3077 5010TIP3 OH271603 6.828 8.323 0.393 -0.1116 0.9607 -0.8706 5010TIP3 H171604 6.811 8.357 0.305 1.5432 -0.3216 -1.7452 5010TIP3 H271605 6.921 8.343 0.409 0.6559 -2.0626 -0.9993 5011TIP3 OH271606 4.389 6.426 9.161 -0.0306 -0.4639 -0.1174 5011TIP3 H171607 4.314 6.464 9.207 0.7337 0.8354 0.1111 5011TIP3 H271608 4.392 6.335 9.191 -0.1863 0.0693 1.5976 5012TIP3 OH271609 6.243 6.460 1.305 0.2930 -0.2802 -0.0149 5012TIP3 H171610 6.202 6.419 1.381 0.6248 -1.6889 -0.5450 5012TIP3 H271611 6.193 6.427 1.230 0.4512 0.4638 -0.4574 5013TIP3 OH271612 7.992 11.250 9.093 -0.0601 0.2297 -0.2634 5013TIP3 H171613 7.964 11.248 9.184 -0.0858 1.9929 -0.1973 5013TIP3 H271614 8.026 11.163 9.076 -0.0316 -0.1128 1.4363 5014TIP3 OH271615 8.696 8.167 2.929 0.1506 -0.2334 -0.8396 5014TIP3 H171616 8.654 8.254 2.933 1.1914 0.2613 -0.4431 5014TIP3 H271617 8.762 8.168 2.998 0.3614 -1.2526 -1.0068 5015TIP3 OH271618 8.134 7.672 12.119 -0.0330 -0.1001 0.1872 5015TIP3 H171619 8.201 7.678 12.051 -0.6985 -0.6374 -0.5403 5015TIP3 H271620 8.141 7.755 12.167 0.8252 0.0463 -0.1766 5016TIP3 OH271621 9.156 4.554 0.055 -0.0020 0.1090 -0.6246 5016TIP3 H171622 9.250 4.550 0.038 0.0172 0.9004 -0.7497 5016TIP3 H271623 9.130 4.463 0.065 0.8573 -0.1026 -0.1570 5017TIP3 OH271624 11.247 7.937 13.278 -0.0620 -0.5351 0.4524 5017TIP3 H171625 11.220 7.941 13.186 -0.9014 -0.3428 0.6953 5017TIP3 H271626 11.199 7.862 13.313 -0.3008 -0.1729 0.9057 5018TIP3 OH271627 2.484 9.522 9.729 -0.2132 0.0906 -0.2986 5018TIP3 H171628 2.543 9.515 9.804 -1.8823 2.2837 1.3709 5018TIP3 H271629 2.488 9.615 9.705 -1.7649 -0.0455 -1.1609 5019TIP3 OH271630 9.446 9.799 1.317 -0.0754 0.0884 0.4441 5019TIP3 H171631 9.380 9.744 1.274 1.2100 -0.6916 -0.6209 5019TIP3 H271632 9.448 9.879 1.266 1.3277 -0.7696 -0.9255 5020TIP3 OH271633 9.733 0.140 11.011 0.6688 0.0126 -0.1652 5020TIP3 H171634 9.671 0.077 11.047 1.4845 -0.7869 -0.1212 5020TIP3 H271635 9.814 0.124 11.060 1.0913 0.6009 -0.6577 5021TIP3 OH271636 6.964 11.364 2.297 -0.5911 0.3737 -0.2414 5021TIP3 H171637 6.912 11.284 2.306 -1.5128 0.9582 -0.2720 5021TIP3 H271638 7.049 11.333 2.266 -0.9128 -0.6035 -0.1915 5022TIP3 OH271639 4.991 4.811 12.831 -0.1685 0.2965 0.1991 5022TIP3 H171640 5.051 4.840 12.762 0.6874 -0.9425 0.4056 5022TIP3 H271641 5.028 4.845 12.912 -1.2626 1.8934 0.0890 5023TIP3 OH271642 4.928 3.121 8.394 0.5455 -0.4692 0.5491 5023TIP3 H171643 4.927 3.215 8.410 -0.3630 -0.5341 0.9294 5023TIP3 H271644 4.842 3.091 8.425 0.8696 -1.4339 0.5239 5024TIP3 OH271645 7.955 7.657 10.380 0.3090 -0.1956 -0.3294 5024TIP3 H171646 7.966 7.746 10.345 0.7225 -0.7991 -1.8500 5024TIP3 H271647 7.861 7.642 10.377 0.3623 -0.3698 -1.6129 5025TIP3 OH271648 6.755 2.934 2.554 0.1088 0.1354 -0.4962 5025TIP3 H171649 6.796 2.937 2.468 0.6854 0.6569 -0.2120 5025TIP3 H271650 6.757 3.025 2.585 -3.3720 0.6939 -1.4210 5026TIP3 OH271651 5.274 5.865 9.706 -0.2358 0.8225 -0.6241 5026TIP3 H171652 5.180 5.846 9.708 -0.2806 1.0260 -0.8030 5026TIP3 H271653 5.291 5.912 9.788 -0.1023 -0.0786 -0.1199 5027TIP3 OH271654 7.388 8.849 8.444 0.1084 0.0464 0.6183 5027TIP3 H171655 7.448 8.802 8.501 -0.9611 -0.5434 1.2947 5027TIP3 H271656 7.441 8.917 8.403 1.7344 -1.7386 -0.4308 5028TIP3 OH271657 9.108 5.302 10.146 0.1290 0.2038 0.1998 5028TIP3 H171658 9.033 5.277 10.200 1.0061 -0.9135 0.9487 5028TIP3 H271659 9.120 5.229 10.085 0.1048 0.7556 -0.4813 5029TIP3 OH271660 3.506 9.291 9.844 0.7677 0.2855 0.4294 5029TIP3 H171661 3.526 9.358 9.909 -0.3755 0.5804 0.4914 5029TIP3 H271662 3.489 9.341 9.763 -1.8352 0.2605 0.8779 5030TIP3 OH271663 5.859 7.430 9.620 0.0666 0.4259 0.4794 5030TIP3 H171664 5.775 7.404 9.659 -0.5381 0.0097 -1.0314 5030TIP3 H271665 5.841 7.435 9.526 1.8959 -0.2650 0.0580 5031TIP3 OH271666 8.654 9.125 12.063 -0.0611 -0.5149 -0.6439 5031TIP3 H171667 8.680 9.187 12.131 0.0470 -1.3331 0.0801 5031TIP3 H271668 8.679 9.168 11.981 0.4169 0.2018 -0.1382 5032TIP3 OH271669 2.347 6.840 11.790 -0.0467 -0.0473 -0.1757 5032TIP3 H171670 2.295 6.919 11.773 0.0957 -0.1261 -0.9865 5032TIP3 H271671 2.305 6.800 11.866 -0.4944 0.4831 -0.1376 5033TIP3 OH271672 5.124 5.048 10.789 0.1846 -0.1559 -0.7246 5033TIP3 H171673 5.062 4.977 10.778 -0.0727 -0.0853 0.1953 5033TIP3 H271674 5.201 5.007 10.829 0.0199 0.0918 -0.1532 5034TIP3 OH271675 8.928 1.237 4.075 -0.0424 -0.0482 0.1976 5034TIP3 H171676 9.007 1.282 4.047 -0.1360 -0.6655 -1.1592 5034TIP3 H271677 8.863 1.306 4.085 0.3620 0.3399 0.1742 5035TIP3 OH271678 7.130 10.931 8.839 -0.6116 0.0639 0.3805 5035TIP3 H171679 7.096 11.020 8.836 -1.2132 -0.1639 0.2791 5035TIP3 H271680 7.126 10.906 8.931 0.3034 0.4193 0.5235 5036TIP3 OH271681 5.777 1.162 2.186 -0.1301 0.2254 -0.4010 5036TIP3 H171682 5.829 1.114 2.121 0.3191 2.6454 -1.9693 5036TIP3 H271683 5.745 1.094 2.245 1.7725 -1.7958 -1.5018 5037TIP3 OH271684 0.507 3.465 10.314 0.4905 0.0742 0.1087 5037TIP3 H171685 0.573 3.417 10.364 0.2089 0.9431 1.3804 5037TIP3 H271686 0.513 3.555 10.347 1.3493 1.0740 -2.5513 5038TIP3 OH271687 0.061 8.029 10.962 -0.0951 -0.0468 0.4177 5038TIP3 H171688 -0.020 8.058 11.005 -1.2827 -0.7684 -1.2197 5038TIP3 H271689 0.068 8.084 10.884 0.3935 -0.7230 -0.0324 5039TIP3 OH271690 2.010 6.616 12.969 -0.6860 0.4752 0.9900 5039TIP3 H171691 2.027 6.710 12.978 0.0610 0.5245 -0.6642 5039TIP3 H271692 2.074 6.575 13.028 -0.0991 0.9570 0.6976 5040TIP3 OH271693 6.002 7.725 9.867 -0.4512 -0.7326 0.2616 5040TIP3 H171694 6.011 7.801 9.925 -0.4222 -1.4348 1.1864 5040TIP3 H271695 6.091 7.706 9.839 -0.3794 -0.8349 0.5582 5041TIP3 OH271696 3.530 7.237 9.363 -0.0112 0.1244 -0.7810 5041TIP3 H171697 3.611 7.218 9.410 -0.6874 -0.5072 0.1570 5041TIP3 H271698 3.541 7.194 9.278 0.9279 0.6734 -0.9528 5042TIP3 OH271699 7.941 6.377 10.072 -0.2869 0.1646 -0.3663 5042TIP3 H171700 7.922 6.325 9.994 0.7819 -1.4205 0.3676 5042TIP3 H271701 7.874 6.351 10.135 0.8695 -1.2344 0.3635 5043TIP3 OH271702 8.307 6.922 0.413 -0.2056 -0.3023 -0.4048 5043TIP3 H171703 8.311 7.014 0.386 -0.9899 -0.5443 -1.4071 5043TIP3 H271704 8.224 6.914 0.461 -0.1363 -0.4883 -0.3141 5044TIP3 OH271705 8.889 5.097 8.035 -0.2481 -0.1522 0.6327 5044TIP3 H171706 8.875 5.017 7.985 -3.1679 0.7858 -0.2957 5044TIP3 H271707 8.982 5.096 8.058 0.5439 -2.1458 -2.1657 5045TIP3 OH271708 2.633 1.425 8.878 0.4541 -0.6969 -0.3080 5045TIP3 H171709 2.675 1.420 8.964 -1.5086 0.4553 0.7929 5045TIP3 H271710 2.650 1.514 8.848 -0.1738 -0.6018 -0.3972 5046TIP3 OH271711 9.495 3.155 11.393 0.1883 0.1874 0.6013 5046TIP3 H171712 9.433 3.083 11.380 -0.5233 1.1909 -2.2961 5046TIP3 H271713 9.465 3.200 11.471 -1.8207 -0.2866 0.1481 5047TIP3 OH271714 8.017 6.574 8.749 -0.2052 -0.4216 0.2460 5047TIP3 H171715 8.004 6.498 8.692 -2.0068 0.2525 -0.3210 5047TIP3 H271716 7.929 6.612 8.757 0.3228 0.4750 2.1103 5048TIP3 OH271717 6.968 6.601 9.300 -0.3793 -0.2810 0.0412 5048TIP3 H171718 7.004 6.690 9.303 2.7686 -1.4008 -0.6683 5048TIP3 H271719 6.894 6.607 9.239 -0.2838 1.8524 0.0705 5049TIP3 OH271720 8.934 6.936 8.244 0.1437 -0.0759 -0.0387 5049TIP3 H171721 9.012 6.941 8.189 0.5110 -0.7173 0.4033 5049TIP3 H271722 8.889 6.857 8.215 -0.1182 0.0626 -0.0083 5050TIP3 OH271723 4.715 8.855 11.389 0.3119 0.2118 0.2611 5050TIP3 H171724 4.719 8.781 11.449 -0.2719 1.3495 1.7497 5050TIP3 H271725 4.623 8.881 11.389 0.7351 1.8095 0.8809 5051TIP3 OH271726 10.829 10.725 11.952 0.2295 -0.0959 -0.6562 5051TIP3 H171727 10.886 10.773 12.013 2.3182 0.4297 -2.8766 5051TIP3 H271728 10.850 10.633 11.967 0.5283 0.0103 -0.4015 5052TIP3 OH271729 0.431 8.713 13.196 -0.3897 -0.0010 0.1619 5052TIP3 H171730 0.449 8.625 13.162 0.3440 0.7705 -1.5403 5052TIP3 H271731 0.389 8.759 13.124 -0.6057 1.1154 0.9702 5053TIP3 OH271732 6.391 9.281 11.026 0.1652 -0.5782 -0.0894 5053TIP3 H171733 6.354 9.235 10.951 -0.1074 -0.7303 0.1347 5053TIP3 H271734 6.481 9.250 11.031 -0.1133 -1.3678 0.2693 5054TIP3 OH271735 4.775 6.789 11.906 0.4005 0.2642 0.2857 5054TIP3 H171736 4.777 6.719 11.972 0.9938 -0.7856 -0.8013 5054TIP3 H271737 4.803 6.867 11.953 0.7148 -0.4398 1.3111 5055TIP3 OH271738 7.864 4.290 9.395 -0.8211 -0.0304 -0.2534 5055TIP3 H171739 7.900 4.206 9.424 -0.5303 -0.0458 -0.6473 5055TIP3 H271740 7.833 4.273 9.306 0.0707 0.5039 -0.6821 5056TIP3 OH271741 2.238 3.738 11.669 -0.0746 0.7365 0.6370 5056TIP3 H171742 2.291 3.818 11.657 0.7628 0.0110 -0.7251 5056TIP3 H271743 2.268 3.703 11.753 1.8388 0.2352 -0.1921 5057TIP3 OH271744 0.783 0.052 9.789 0.3273 -0.4885 -0.7406 5057TIP3 H171745 0.716 -0.012 9.766 -0.5428 0.2918 -0.4045 5057TIP3 H271746 0.761 0.130 9.739 -0.2465 0.4622 0.8974 5058TIP3 OH271747 1.786 8.361 8.919 1.1700 -0.3022 -0.1053 5058TIP3 H171748 1.860 8.411 8.952 0.4137 0.5880 0.3006 5058TIP3 H271749 1.764 8.403 8.836 1.0683 -0.5029 -0.1800 5059TIP3 OH271750 9.192 4.105 9.619 -0.1424 0.2553 -0.0502 5059TIP3 H171751 9.249 4.182 9.617 -0.2474 0.3149 -1.1875 5059TIP3 H271752 9.191 4.073 9.529 -0.5601 -0.7451 0.2947 5060TIP3 OH271753 5.053 11.017 13.308 0.1805 0.5174 0.1025 5060TIP3 H171754 4.999 10.939 13.322 0.9450 0.0720 0.5944 5060TIP3 H271755 4.991 11.083 13.274 -0.2040 -0.7511 -1.8457 5061TIP3 OH271756 9.916 5.265 8.197 -0.1209 0.3427 0.0752 5061TIP3 H171757 9.975 5.337 8.221 -2.0084 2.0873 -0.1810 5061TIP3 H271758 9.910 5.211 8.276 0.3873 1.1890 0.7119 5062TIP3 OH271759 7.201 2.086 8.166 0.4826 0.1455 0.1033 5062TIP3 H171760 7.122 2.137 8.184 0.4426 0.5759 -1.1473 5062TIP3 H271761 7.175 2.026 8.096 1.5638 1.1563 -1.2113 5063TIP3 OH271762 7.688 9.419 3.332 0.2448 -0.4034 -0.2676 5063TIP3 H171763 7.723 9.385 3.249 -1.9331 -2.0579 -0.6142 5063TIP3 H271764 7.766 9.439 3.384 1.7013 -1.9839 -1.6885 5064TIP3 OH271765 3.164 9.895 11.163 -0.2074 -0.1529 0.0998 5064TIP3 H171766 3.163 9.812 11.212 -2.2934 -0.2878 -0.0818 5064TIP3 H271767 3.256 9.918 11.158 0.2350 -0.9381 2.7485 5065TIP3 OH271768 5.226 6.541 0.484 -0.1627 -0.5476 -0.1707 5065TIP3 H171769 5.196 6.629 0.502 -0.9143 -0.9307 0.4998 5065TIP3 H271770 5.294 6.525 0.550 0.6169 -0.1525 -0.8644 5066TIP3 OH271771 9.618 7.947 9.423 0.5677 -0.0401 0.2010 5066TIP3 H171772 9.684 7.953 9.353 1.4106 1.0664 1.0455 5066TIP3 H271773 9.670 7.943 9.504 -0.4009 -0.3554 0.8172 5067TIP3 OH271774 9.557 0.846 11.703 -0.1435 -0.3251 0.0498 5067TIP3 H171775 9.530 0.884 11.786 1.1343 0.4374 0.1470 5067TIP3 H271776 9.638 0.892 11.681 0.0072 -1.1309 -1.1834 5068TIP3 OH271777 5.017 10.389 0.073 -0.7022 0.3618 -0.1179 5068TIP3 H171778 5.059 10.467 0.107 -0.5531 0.4888 -0.5871 5068TIP3 H271779 4.939 10.421 0.027 0.4421 0.4507 -2.0919 5069TIP3 OH271780 6.081 10.001 12.084 -0.5465 -0.3970 -0.1355 5069TIP3 H171781 6.114 9.967 12.168 -1.1017 -0.1697 0.1811 5069TIP3 H271782 6.007 10.057 12.109 -0.7806 -0.4127 -0.7892 5070TIP3 OH271783 9.155 10.229 12.319 0.0607 0.3718 -0.3923 5070TIP3 H171784 9.071 10.262 12.288 0.3875 0.9111 -0.7248 5070TIP3 H271785 9.193 10.302 12.368 -0.8040 -0.7027 2.0408 5071TIP3 OH271786 3.803 2.852 11.704 0.4736 0.2648 0.7885 5071TIP3 H171787 3.854 2.932 11.691 0.2749 0.3989 0.8378 5071TIP3 H271788 3.733 2.857 11.638 1.2651 -0.5304 -0.1394 5072TIP3 OH271789 7.266 1.621 11.319 -0.6127 0.1413 0.6831 5072TIP3 H171790 7.173 1.642 11.328 -0.1958 2.3150 0.4489 5072TIP3 H271791 7.297 1.609 11.409 -1.2012 -1.2237 0.7387 5073TIP3 OH271792 11.566 7.185 10.565 -0.1261 0.2094 -0.4569 5073TIP3 H171793 11.530 7.273 10.579 0.4943 0.3260 0.4646 5073TIP3 H271794 11.529 7.158 10.481 -2.6589 0.1528 0.5984 5074TIP3 OH271795 4.914 8.808 2.116 -0.6039 0.4068 0.7773 5074TIP3 H171796 4.872 8.842 2.037 -1.6724 0.4863 1.3628 5074TIP3 H271797 4.852 8.828 2.186 -0.2784 -0.8446 1.4427 5075TIP3 OH271798 5.679 2.571 11.361 0.0865 -0.1234 0.3390 5075TIP3 H171799 5.702 2.639 11.298 -0.8382 -0.4539 -0.3749 5075TIP3 H271800 5.627 2.508 11.311 0.9195 -1.3716 0.9749 5076TIP3 OH271801 2.978 0.254 9.802 -0.1123 -0.3041 0.4919 5076TIP3 H171802 2.990 0.164 9.773 -0.1358 -0.0134 -0.4618 5076TIP3 H271803 3.061 0.277 9.844 -0.0470 -0.7108 0.5883 5077TIP3 OH271804 7.913 3.299 9.683 -0.4177 -0.1355 0.4033 5077TIP3 H171805 7.835 3.344 9.650 -0.5386 -0.8220 -0.2591 5077TIP3 H271806 7.950 3.360 9.747 -1.2443 0.3901 0.3912 5078TIP3 OH271807 8.688 6.610 3.072 0.7186 0.4362 0.5336 5078TIP3 H171808 8.774 6.615 3.029 0.5197 -0.1162 0.0728 5078TIP3 H271809 8.642 6.539 3.027 0.1009 0.5771 0.9325 5079TIP3 OH271810 0.310 4.304 13.248 0.3630 -0.0019 -0.2605 5079TIP3 H171811 0.266 4.254 13.179 1.3767 -1.4630 0.1172 5079TIP3 H271812 0.241 4.325 13.310 -0.4861 0.9796 -1.4833 5080TIP3 OH271813 4.146 8.286 9.322 -0.4018 -0.2737 0.2812 5080TIP3 H171814 4.227 8.257 9.364 0.4779 -0.3153 -1.3829 5080TIP3 H271815 4.167 8.372 9.284 -1.4497 0.1914 0.6979 5081TIP3 OH271816 6.097 10.446 12.957 -0.7421 -0.3826 -0.1955 5081TIP3 H171817 6.161 10.499 12.908 0.3444 -2.7896 -1.5730 5081TIP3 H271818 6.025 10.434 12.896 -0.7362 -0.9210 -0.0993 5082TIP3 OH271819 11.090 2.284 9.040 -0.3179 0.1663 -0.2261 5082TIP3 H171820 11.105 2.246 9.126 2.7562 1.3320 -0.1264 5082TIP3 H271821 11.085 2.379 9.056 -2.2714 0.2770 -1.1006 5083TIP3 OH271822 5.974 9.382 8.571 -0.0588 -0.7017 -0.3850 5083TIP3 H171823 6.031 9.400 8.646 -0.0752 0.2336 -0.5942 5083TIP3 H271824 5.888 9.365 8.610 -0.3888 1.0920 -0.2340 5084TIP3 OH271825 10.390 1.289 10.928 -0.3958 0.6396 0.3475 5084TIP3 H171826 10.424 1.317 11.013 0.0387 -3.1136 1.5903 5084TIP3 H271827 10.468 1.288 10.871 -0.1171 0.3958 0.7271 5085TIP3 OH271828 9.227 9.040 1.762 0.4834 -0.5179 0.1963 5085TIP3 H171829 9.222 9.134 1.747 1.1433 -0.1320 2.1737 5085TIP3 H271830 9.255 9.031 1.853 -0.4765 -2.6406 0.3368 5086TIP3 OH271831 5.655 7.820 9.178 -0.0119 0.1978 -0.5111 5086TIP3 H171832 5.695 7.893 9.132 -0.8148 1.3441 0.5460 5086TIP3 H271833 5.570 7.809 9.135 0.3944 -0.5826 -1.1244 5087TIP3 OH271834 8.235 11.019 12.633 -0.0657 -0.5301 -0.0458 5087TIP3 H171835 8.281 11.099 12.609 0.4105 -0.5663 0.7251 5087TIP3 H271836 8.179 11.000 12.557 0.0542 0.3475 -0.3629 5088TIP3 OH271837 6.431 5.223 8.724 0.2802 0.5266 0.3816 5088TIP3 H171838 6.418 5.129 8.718 -2.6094 0.8708 -0.7997 5088TIP3 H271839 6.442 5.251 8.633 0.5551 1.3897 0.6682 5089TIP3 OH271840 9.043 9.511 10.680 0.3703 -0.4685 -0.0888 5089TIP3 H171841 9.135 9.536 10.686 0.3695 -0.1449 -1.2735 5089TIP3 H271842 9.012 9.513 10.771 0.4280 3.6203 0.0265 5090TIP3 OH271843 1.033 4.167 9.568 0.4298 -0.1053 0.0552 5090TIP3 H171844 1.113 4.116 9.578 1.4714 0.7240 -3.0207 5090TIP3 H271845 0.978 4.114 9.511 -0.6219 0.0215 0.9164 5091TIP3 OH271846 1.790 10.674 9.194 0.1785 -0.2551 -0.0865 5091TIP3 H171847 1.720 10.731 9.162 2.2104 1.5033 -1.6836 5091TIP3 H271848 1.830 10.638 9.115 1.3138 -0.9168 0.7571 5092TIP3 OH271849 8.291 4.151 10.134 -0.1280 -0.2297 -0.7075 5092TIP3 H171850 8.321 4.195 10.214 2.6545 -1.6848 -0.8398 5092TIP3 H271851 8.261 4.222 10.078 -0.5696 0.9749 0.9586 5093TIP3 OH271852 11.428 6.009 13.088 0.2308 0.4318 0.0116 5093TIP3 H171853 11.345 6.051 13.108 0.2664 -0.1960 1.5982 5093TIP3 H271854 11.413 5.964 13.004 -0.3281 2.0938 -0.8172 5094TIP3 OH271855 8.164 8.013 9.996 0.6712 -0.7554 -0.3777 5094TIP3 H171856 8.187 8.100 9.964 1.9441 -0.6864 0.6531 5094TIP3 H271857 8.076 8.023 10.033 -0.0774 -0.4260 -2.1290 5095TIP3 OH271858 2.549 5.121 8.880 -0.2452 0.1822 0.5122 5095TIP3 H171859 2.644 5.129 8.887 -0.1815 -0.0337 -0.0115 5095TIP3 H271860 2.515 5.164 8.958 0.3315 -1.0596 1.4733 5096TIP3 OH271861 10.683 9.983 11.450 -0.4216 -0.0635 -0.1408 5096TIP3 H171862 10.721 10.019 11.370 -0.7584 -1.1460 -0.8078 5096TIP3 H271863 10.594 9.960 11.427 -0.3140 -1.0254 0.3390 5097TIP3 OH271864 4.736 7.797 11.784 0.2137 -0.5060 0.1001 5097TIP3 H171865 4.664 7.850 11.818 0.4260 0.1411 -0.4333 5097TIP3 H271866 4.717 7.786 11.691 0.5088 -0.8199 0.0732 5098TIP3 OH271867 6.945 4.107 9.929 -0.4060 0.0875 0.0269 5098TIP3 H171868 6.958 4.042 9.860 -1.0813 -0.0285 0.0014 5098TIP3 H271869 6.998 4.075 10.002 -0.7383 -0.5076 0.0198 5099TIP3 OH271870 6.828 0.308 0.276 0.1223 -0.2525 -0.7220 5099TIP3 H171871 6.860 0.229 0.319 1.4071 0.5520 -0.1604 5099TIP3 H271872 6.870 0.308 0.190 0.3884 -0.0153 -0.5937 5100TIP3 OH271873 6.013 4.017 0.091 -0.0546 0.0964 -0.8150 5100TIP3 H171874 5.995 4.034 0.183 0.6253 -1.4309 -0.3816 5100TIP3 H271875 6.100 4.052 0.076 0.0229 -0.0713 -0.7578 5101TIP3 OH271876 7.353 2.694 11.614 0.2539 -0.3141 -0.2167 5101TIP3 H171877 7.339 2.629 11.683 1.8493 -0.7021 -0.2023 5101TIP3 H271878 7.446 2.687 11.594 0.3419 1.5485 -0.6620 5102TIP3 OH271879 5.352 5.135 12.067 -0.2670 0.1854 0.1402 5102TIP3 H171880 5.281 5.110 12.007 -0.5482 -1.3481 1.0409 5102TIP3 H271881 5.432 5.108 12.021 -0.3636 0.5679 -0.2573 5103TIP3 OH271882 2.129 8.383 10.105 -0.2376 0.3734 0.5774 5103TIP3 H171883 2.079 8.318 10.056 -2.5827 1.7240 1.0374 5103TIP3 H271884 2.079 8.464 10.095 0.5892 1.2768 3.0722 5104TIP3 OH271885 0.865 7.122 2.207 0.9708 0.7233 -0.2588 5104TIP3 H171886 0.872 7.191 2.141 -0.0233 -0.4698 -1.6726 5104TIP3 H271887 0.879 7.041 2.159 2.8127 -0.0995 1.4843 5105TIP3 OH271888 6.032 3.861 11.479 -0.0317 0.1399 0.1085 5105TIP3 H171889 6.008 3.928 11.416 2.3779 2.6508 1.6294 5105TIP3 H271890 5.964 3.794 11.471 -0.8218 1.1877 -3.7489 5106TIP3 OH271891 0.684 8.230 10.014 0.6506 -0.2123 0.2898 5106TIP3 H171892 0.722 8.190 10.092 -0.0338 -0.1098 0.6902 5106TIP3 H271893 0.661 8.319 10.041 -0.4424 -0.4646 0.2667 5107TIP3 OH271894 4.056 4.379 13.290 0.3766 -0.2620 -0.1605 5107TIP3 H171895 4.127 4.381 13.355 1.5298 -1.3393 -1.3233 5107TIP3 H271896 3.978 4.360 13.341 1.1227 -0.3476 1.0029 5108TIP3 OH271897 0.293 5.199 11.363 0.1690 0.2971 0.4828 5108TIP3 H171898 0.258 5.249 11.436 0.4734 0.8661 0.2420 5108TIP3 H271899 0.380 5.170 11.393 0.8560 1.6461 -0.1293 5109TIP3 OH271900 8.898 6.680 11.609 -0.0420 -0.4932 0.2208 5109TIP3 H171901 8.966 6.748 11.602 -1.0645 0.5749 0.3174 5109TIP3 H271902 8.829 6.709 11.549 -1.4085 -0.3136 1.7851 5110TIP3 OH271903 11.151 8.562 9.976 -0.2847 -0.3937 -0.3142 5110TIP3 H171904 11.056 8.551 9.981 -0.7915 2.9339 -0.7273 5110TIP3 H271905 11.170 8.560 9.883 0.0819 -1.0616 -0.2312 5111TIP3 OH271906 1.384 4.224 11.020 -1.2857 -0.2951 0.3275 5111TIP3 H171907 1.402 4.155 10.956 1.5062 0.1098 0.5502 5111TIP3 H271908 1.357 4.299 10.966 -0.7675 -0.5061 -0.2398 5112TIP3 OH271909 7.374 6.795 9.659 0.3080 -0.1290 -0.2348 5112TIP3 H171910 7.342 6.860 9.721 0.4497 1.8663 -2.1180 5112TIP3 H271911 7.468 6.790 9.675 0.4613 0.9412 -0.7653 5113TIP3 OH271912 10.180 2.270 9.436 -0.3615 -0.1329 0.6395 5113TIP3 H171913 10.158 2.343 9.378 0.0386 -1.6053 -1.4949 5113TIP3 H271914 10.097 2.225 9.449 -0.2378 -0.5074 0.1571 5114TIP3 OH271915 8.429 7.800 13.315 0.4587 0.0379 0.1850 5114TIP3 H171916 8.489 7.840 13.253 2.6247 -1.8614 0.8983 5114TIP3 H271917 8.373 7.743 13.262 0.5288 0.4003 -0.2814 5115TIP3 OH271918 9.317 3.655 3.539 -0.1639 -0.2001 0.1210 5115TIP3 H171919 9.282 3.583 3.488 -0.0408 -1.3147 1.5467 5115TIP3 H271920 9.401 3.624 3.572 0.8329 1.3524 -0.8518 5116TIP3 OH271921 4.793 1.151 13.049 -0.2951 -0.4198 -0.2884 5116TIP3 H171922 4.706 1.122 13.022 -0.1732 -1.1594 0.0712 5116TIP3 H271923 4.791 1.246 13.039 -0.9348 -0.4877 -0.8737 5117TIP3 OH271924 10.080 1.881 13.352 0.2239 0.0608 0.2182 5117TIP3 H171925 10.122 1.807 13.395 0.4042 0.0600 0.0407 5117TIP3 H271926 10.107 1.874 13.260 0.7003 0.6661 0.3035 5118TIP3 OH271927 9.098 3.661 11.887 0.3034 -0.4015 -0.0629 5118TIP3 H171928 9.160 3.721 11.929 2.1678 -0.5112 -2.4508 5118TIP3 H271929 9.038 3.718 11.840 1.6733 -0.3107 -1.7893 5119TIP3 OH271930 7.957 6.090 8.280 0.4746 0.2857 -0.2259 5119TIP3 H171931 7.902 6.168 8.277 -1.0646 -0.7476 0.1158 5119TIP3 H271932 8.002 6.096 8.365 -0.8638 0.0067 0.5177 5120TIP3 OH271933 3.672 7.167 8.763 -0.2063 0.4667 -0.2597 5120TIP3 H171934 3.583 7.196 8.742 0.3838 3.1915 0.5806 5120TIP3 H271935 3.728 7.226 8.712 1.1108 1.6488 2.3805 5121TIP3 OH271936 9.899 6.170 1.290 -0.6384 -0.2789 0.1500 5121TIP3 H171937 9.965 6.104 1.310 -0.4592 -0.7112 -1.6962 5121TIP3 H271938 9.816 6.123 1.292 -0.5624 -0.4673 -0.6076 5122TIP3 OH271939 9.412 6.967 10.733 -0.1627 0.1712 0.2356 5122TIP3 H171940 9.352 6.990 10.662 -2.1428 -2.1704 1.0028 5122TIP3 H271941 9.495 7.008 10.709 -0.8179 -0.2407 -3.2534 5123TIP3 OH271942 3.720 4.696 10.510 -0.0797 -0.1802 -0.0318 5123TIP3 H171943 3.664 4.755 10.561 0.2236 1.8581 -1.9103 5123TIP3 H271944 3.760 4.639 10.576 -1.8251 0.4522 1.6927 5124TIP3 OH271945 7.950 10.548 10.260 -0.6436 0.0080 0.0156 5124TIP3 H171946 7.860 10.522 10.283 -0.6578 -1.7900 -1.8100 5124TIP3 H271947 7.967 10.625 10.314 -3.1558 0.1834 0.6811 5125TIP3 OH271948 3.576 1.567 2.173 -0.0749 -0.4691 -0.3370 5125TIP3 H171949 3.619 1.482 2.159 -0.4814 -0.6442 -0.5302 5125TIP3 H271950 3.541 1.561 2.262 -1.4599 -1.1136 -0.8958 5126TIP3 OH271951 7.840 0.417 8.927 0.0539 0.2399 0.0784 5126TIP3 H171952 7.812 0.492 8.980 2.0969 0.6774 0.6301 5126TIP3 H271953 7.895 0.456 8.859 -2.0621 -0.3739 -2.1382 5127TIP3 OH271954 2.971 10.391 9.008 -0.2847 -0.1610 -0.2980 5127TIP3 H171955 2.932 10.311 9.043 -0.0055 0.2250 0.9732 5127TIP3 H271956 2.914 10.461 9.039 -0.3737 0.1623 -1.1658 5128TIP3 OH271957 6.149 3.399 9.363 0.1668 -0.1325 0.4992 5128TIP3 H171958 6.223 3.456 9.388 -1.7497 2.5890 0.4537 5128TIP3 H271959 6.154 3.394 9.268 1.6734 -2.1029 0.6209 5129TIP3 OH271960 3.075 0.895 9.926 -0.1903 0.3941 -0.3755 5129TIP3 H171961 2.988 0.895 9.887 -0.1687 1.1285 -0.4429 5129TIP3 H271962 3.128 0.839 9.868 0.0621 2.1418 -1.9413 5130TIP3 OH271963 7.492 5.471 0.933 -0.2357 -0.4124 -0.1655 5130TIP3 H171964 7.583 5.460 0.962 -0.3505 0.9371 0.7669 5130TIP3 H271965 7.497 5.466 0.838 1.0064 0.8175 -0.1944 5131TIP3 OH271966 6.747 1.732 9.026 0.0732 0.0099 -0.0767 5131TIP3 H171967 6.767 1.640 9.044 -1.0679 -0.0901 0.7889 5131TIP3 H271968 6.829 1.769 8.993 0.5581 -1.2966 -0.3761 5132TIP3 OH271969 9.350 6.595 3.955 0.3854 0.3567 -0.2884 5132TIP3 H171970 9.287 6.546 3.903 -1.9409 0.4310 2.2555 5132TIP3 H271971 9.391 6.529 4.011 1.0536 0.6130 -0.4680 5133TIP3 OH271972 3.083 8.764 10.923 -0.5873 0.5040 0.3400 5133TIP3 H171973 3.105 8.767 10.830 0.4106 -0.2927 0.5363 5133TIP3 H271974 3.154 8.811 10.966 -0.7696 0.4122 0.7417 5134TIP3 OH271975 1.120 2.444 10.964 0.1589 0.1759 -0.3194 5134TIP3 H171976 1.150 2.512 10.904 -1.4274 0.7370 -0.5179 5134TIP3 H271977 1.058 2.488 11.022 -0.3534 -0.9410 0.0085 5135TIP3 OH271978 6.544 8.685 11.649 0.1707 0.0751 -0.4363 5135TIP3 H171979 6.450 8.701 11.655 0.1864 -0.3300 1.4606 5135TIP3 H271980 6.563 8.625 11.721 2.0157 0.7619 -0.3045 5136TIP3 OH271981 4.779 7.658 10.585 0.3492 0.2728 0.0199 5136TIP3 H171982 4.852 7.648 10.524 -0.2982 -1.5021 -0.5382 5136TIP3 H271983 4.808 7.613 10.664 -0.2887 -0.8455 -0.3644 5137TIP3 OH271984 9.259 9.625 11.393 -0.0466 0.7445 0.8975 5137TIP3 H171985 9.225 9.577 11.318 -0.1660 1.7136 0.3194 5137TIP3 H271986 9.200 9.602 11.465 -0.0494 -0.0274 0.6641 5138TIP3 OH271987 7.384 9.828 13.495 0.4462 0.2589 -0.0652 5138TIP3 H171988 7.469 9.786 13.508 -0.0807 -0.5649 0.9380 5138TIP3 H271989 7.324 9.756 13.479 -0.0403 0.8491 -0.9298 5139TIP3 OH271990 9.114 6.997 2.885 -0.0733 0.6296 -0.0096 5139TIP3 H171991 9.139 6.906 2.901 -0.1637 0.3594 -1.2902 5139TIP3 H271992 9.127 7.041 2.970 0.7275 -0.3945 0.4217 5140TIP3 OH271993 5.913 4.696 10.691 0.5791 0.5293 0.0100 5140TIP3 H171994 5.846 4.735 10.636 -0.7837 -0.1683 1.0857 5140TIP3 H271995 5.901 4.737 10.777 1.3451 0.1929 0.2892 5141TIP3 OH271996 5.675 5.693 10.465 -0.5111 -0.4451 -0.0699 5141TIP3 H171997 5.714 5.606 10.466 0.2440 -0.1321 -0.5560 5141TIP3 H271998 5.718 5.737 10.392 -1.9511 -0.1359 -0.7553 5142TIP3 OH271999 1.939 5.931 12.227 -0.4139 0.8773 -0.1257 5142TIP3 H172000 2.033 5.936 12.213 -0.2560 1.4689 0.9659 5142TIP3 H272001 1.903 5.904 12.143 0.7245 0.6619 -0.5628 5143TIP3 OH272002 2.278 7.189 9.421 0.2243 0.3710 -0.4357 5143TIP3 H172003 2.200 7.186 9.367 -0.5104 -0.9078 0.6361 5143TIP3 H272004 2.291 7.099 9.450 1.1856 0.8376 0.6836 5144TIP3 OH272005 6.701 1.076 13.331 0.9488 -0.0008 -0.1802 5144TIP3 H172006 6.760 1.136 13.376 0.8786 0.0814 -0.1962 5144TIP3 H272007 6.686 1.005 13.393 -0.3599 0.8573 0.5428 5145TIP3 OH272008 10.020 9.929 12.371 0.4500 -0.4867 0.0548 5145TIP3 H172009 10.004 9.875 12.449 0.4288 -1.7357 -0.7711 5145TIP3 H272010 9.955 9.899 12.308 -2.1692 3.1547 0.7081 5146TIP3 OH272011 7.900 6.028 10.633 0.1716 -0.3498 0.3835 5146TIP3 H172012 7.929 5.965 10.567 1.6357 1.0377 -0.3752 5146TIP3 H272013 7.805 6.022 10.633 0.2145 -1.3030 -0.9132 5147TIP3 OH272014 6.132 6.438 9.481 0.0500 0.2563 0.6261 5147TIP3 H172015 6.045 6.431 9.442 1.2271 -0.2216 -2.1341 5147TIP3 H272016 6.123 6.507 9.546 -2.5393 -0.2921 0.9792 5148TIP3 OH272017 6.519 3.643 2.262 0.0631 -0.2562 0.1722 5148TIP3 H172018 6.455 3.681 2.322 -0.4870 -0.7146 -0.1178 5148TIP3 H272019 6.566 3.579 2.316 -1.1433 -1.4413 -0.1215 5149TIP3 OH272020 9.237 5.596 9.035 -1.1362 -0.1761 -0.2649 5149TIP3 H172021 9.325 5.570 9.062 -0.7533 0.3175 -1.0274 5149TIP3 H272022 9.246 5.620 8.943 -1.8064 1.1297 -0.0053 5150TIP3 OH272023 11.590 8.555 13.554 0.3207 -0.3504 0.0444 5150TIP3 H172024 11.608 8.648 13.563 -1.4256 0.1243 -0.7677 5150TIP3 H272025 11.662 8.521 13.501 0.2589 0.8498 -0.8540 5151TIP3 OH272026 7.317 10.790 11.102 0.4533 0.1378 -0.0528 5151TIP3 H172027 7.383 10.805 11.170 0.7825 1.4319 -0.6292 5151TIP3 H272028 7.234 10.804 11.146 0.6921 3.4082 -0.3662 5152TIP3 OH272029 9.813 1.854 9.840 0.6858 -0.5383 -0.3633 5152TIP3 H172030 9.858 1.781 9.882 0.4228 -1.6464 -1.9294 5152TIP3 H272031 9.835 1.845 9.747 -0.3257 0.6810 -0.7451 5153TIP3 OH272032 3.898 3.635 10.600 -0.3864 -0.1925 0.1133 5153TIP3 H172033 3.985 3.605 10.571 -0.1968 0.3289 0.1303 5153TIP3 H272034 3.905 3.639 10.695 0.8482 3.4878 0.0212 5154TIP3 OH272035 10.318 9.926 11.818 -0.1735 -0.2205 0.0972 5154TIP3 H172036 10.346 10.000 11.765 0.4853 -1.2289 -0.9893 5154TIP3 H272037 10.225 9.915 11.796 -0.9301 1.6725 1.9839 5155TIP3 OH272038 5.072 10.946 10.868 0.3439 0.2971 -0.1203 5155TIP3 H172039 5.024 11.024 10.840 -0.6614 -0.0716 0.5400 5155TIP3 H272040 5.060 10.942 10.963 0.5062 -0.5734 -0.1246 5156TIP3 OH272041 7.946 5.822 8.245 -0.0961 -0.0762 0.6578 5156TIP3 H172042 7.853 5.797 8.238 0.4320 -1.7072 -1.3764 5156TIP3 H272043 7.945 5.917 8.237 -1.5407 -0.1308 -0.3070 5157TIP3 OH272044 10.478 3.085 10.288 0.4435 0.2278 0.3908 5157TIP3 H172045 10.497 3.084 10.195 -0.7715 -0.0330 0.1283 5157TIP3 H272046 10.385 3.108 10.294 0.9711 2.3652 1.6348 5158TIP3 OH272047 8.608 7.647 8.459 -0.2869 -0.1645 -0.2965 5158TIP3 H172048 8.647 7.663 8.373 0.0979 0.8718 0.0559 5158TIP3 H272049 8.682 7.625 8.515 -0.2337 1.3714 0.2745 5159TIP3 OH272050 1.599 4.882 12.278 -0.6913 -0.6148 -0.1904 5159TIP3 H172051 1.638 4.858 12.362 -0.5644 -0.6091 -0.2484 5159TIP3 H272052 1.671 4.877 12.215 -0.9143 -1.1960 -0.4081 5160TIP3 OH272053 5.766 1.403 11.668 -0.4320 0.3885 0.4074 5160TIP3 H172054 5.725 1.400 11.754 -1.3694 3.7749 0.2234 5160TIP3 H272055 5.698 1.374 11.608 0.2491 -2.0593 0.7026 5161TIP3 OH272056 0.451 1.334 10.563 -0.2456 0.1929 -0.2295 5161TIP3 H172057 0.458 1.239 10.555 -1.3996 0.1638 -1.2456 5161TIP3 H272058 0.432 1.349 10.656 -1.4719 -0.6984 -0.3061 5162TIP3 OH272059 0.060 0.667 10.951 -0.0352 0.0201 -0.5159 5162TIP3 H172060 -0.029 0.702 10.943 -0.6977 -1.5685 -0.5052 5162TIP3 H272061 0.071 0.650 11.044 -0.6534 -1.9875 -0.7650 5163TIP3 OH272062 11.254 11.094 0.495 -0.5048 -0.2891 -1.3391 5163TIP3 H172063 11.311 11.106 0.571 -0.0016 0.1584 -1.7739 5163TIP3 H272064 11.232 11.184 0.468 0.6712 -0.3644 -2.7098 5164TIP3 OH272065 1.611 10.845 12.836 -0.1862 0.1682 -0.4536 5164TIP3 H172066 1.593 10.928 12.881 -0.1959 0.6871 -1.4020 5164TIP3 H272067 1.569 10.779 12.891 -0.0189 0.7645 0.4147 5165TIP3 OH272068 6.263 9.265 12.261 -0.1852 0.0144 0.1143 5165TIP3 H172069 6.326 9.259 12.189 0.3524 -1.3357 0.6697 5165TIP3 H272070 6.189 9.212 12.232 -1.2060 1.7359 -0.6124 5166TIP3 OH272071 6.651 2.630 13.531 0.1977 0.3298 -0.0247 5166TIP3 H172072 6.586 2.694 13.559 0.0998 0.8669 -1.4047 5166TIP3 H272073 6.675 2.584 13.611 -2.8672 -0.8307 0.3753 5167TIP3 OH272074 9.713 11.007 10.866 -0.1032 -0.5705 0.5680 5167TIP3 H172075 9.794 11.048 10.896 0.0354 0.6095 -1.2461 5167TIP3 H272076 9.644 11.062 10.904 0.0782 1.2653 -1.5093 5168TIP3 OH272077 9.830 5.226 12.049 0.4529 0.3360 0.4041 5168TIP3 H172078 9.777 5.189 12.120 0.1925 -1.8337 -0.8275 5168TIP3 H272079 9.769 5.237 11.976 0.8995 1.6629 0.2120 5169TIP3 OH272080 8.549 3.721 9.296 0.1247 0.1554 0.3155 5169TIP3 H172081 8.515 3.672 9.221 0.2953 0.5090 0.0072 5169TIP3 H272082 8.506 3.681 9.372 2.7082 -2.7630 0.4577 5170TIP3 OH272083 6.421 6.900 10.527 -0.3782 -0.1301 -0.0493 5170TIP3 H172084 6.400 6.808 10.538 0.3697 -0.3330 -0.2945 5170TIP3 H272085 6.515 6.906 10.545 -0.8020 0.9439 2.2107 5171TIP3 OH272086 11.270 9.998 9.821 0.5078 -0.0368 -0.1275 5171TIP3 H172087 11.329 9.925 9.838 -0.3457 -0.2071 2.5246 5171TIP3 H272088 11.285 10.059 9.893 0.6187 2.0849 -1.8461 5172TIP3 OH272089 7.388 4.661 12.720 0.0374 0.0983 -0.3840 5172TIP3 H172090 7.412 4.584 12.669 1.3173 -0.1153 0.5004 5172TIP3 H272091 7.331 4.711 12.662 0.1170 -0.9420 -1.3997 5173TIP3 OH272092 6.441 7.904 10.798 -0.0520 -0.1949 -0.0001 5173TIP3 H172093 6.426 7.989 10.756 0.7605 0.3947 0.8600 5173TIP3 H272094 6.354 7.875 10.826 -0.3484 0.3039 -0.3946 5174TIP3 OH272095 1.013 8.442 8.817 -0.0316 0.7182 0.3018 5174TIP3 H172096 1.051 8.374 8.873 0.5711 1.9090 1.3871 5174TIP3 H272097 1.007 8.401 8.731 0.0512 -0.8000 0.9800 5175TIP3 OH272098 6.320 9.169 2.078 -0.3837 -0.1153 0.1456 5175TIP3 H172099 6.245 9.109 2.081 -0.3866 -0.2616 -1.6296 5175TIP3 H272100 6.392 9.116 2.045 1.1183 -0.4840 3.6305 5176TIP3 OH272101 11.565 3.206 11.010 -0.2671 1.1115 -0.5590 5176TIP3 H172102 11.563 3.271 11.079 -0.9087 0.2773 0.2321 5176TIP3 H272103 11.518 3.130 11.046 3.5561 -1.2419 0.0148 5177TIP3 OH272104 5.657 9.879 11.112 -0.1791 0.4256 -0.2326 5177TIP3 H172105 5.735 9.934 11.118 0.0647 0.1922 -1.1439 5177TIP3 H272106 5.689 9.790 11.126 -0.2481 0.3080 -0.8132 5178TIP3 OH272107 9.059 9.675 8.763 -0.4375 0.4677 -0.2022 5178TIP3 H172108 9.000 9.730 8.712 -1.6433 -2.0784 -1.8109 5178TIP3 H272109 9.146 9.701 8.735 -0.9685 1.4692 -0.9931 5179TIP3 OH272110 6.860 5.083 12.920 -0.2481 -0.0831 -0.5193 5179TIP3 H172111 6.925 5.014 12.930 0.6292 0.6468 -1.0668 5179TIP3 H272112 6.880 5.123 12.836 -0.0475 1.5449 0.2681 5180TIP3 OH272113 6.081 8.511 9.010 -0.6853 -0.2207 0.1937 5180TIP3 H172114 6.136 8.434 8.994 -0.2257 0.2506 -0.5472 5180TIP3 H272115 6.110 8.575 8.945 -1.7213 0.2443 0.1790 5181TIP3 OH272116 8.040 5.939 11.242 -0.1586 0.4095 -0.7789 5181TIP3 H172117 8.061 5.944 11.149 -1.3080 0.7126 -1.0410 5181TIP3 H272118 7.988 6.017 11.259 1.3171 1.1734 0.4871 5182TIP3 OH272119 4.690 0.456 4.435 -0.0520 -0.8708 -0.0076 5182TIP3 H172120 4.761 0.423 4.381 0.7552 -2.6351 2.0066 5182TIP3 H272121 4.709 0.424 4.523 -2.1188 0.5775 1.0585 5183TIP3 OH272122 7.651 1.795 9.663 -0.0176 -0.5580 0.2787 5183TIP3 H172123 7.742 1.784 9.689 -0.4633 -3.3542 0.9146 5183TIP3 H272124 7.610 1.711 9.681 -2.4114 0.1444 -1.3877 5184TIP3 OH272125 4.684 0.831 8.349 -0.9592 0.1712 0.1653 5184TIP3 H172126 4.734 0.759 8.311 1.5527 2.2620 -0.8354 5184TIP3 H272127 4.601 0.832 8.302 -1.0451 -1.9979 0.1987 5185TIP3 OH272128 8.535 5.730 8.630 -0.3168 -0.6275 0.6628 5185TIP3 H172129 8.508 5.737 8.538 0.3563 -1.3706 0.3942 5185TIP3 H272130 8.609 5.669 8.628 -0.1590 -0.4763 1.6750 5186TIP3 OH272131 5.352 4.684 10.897 -0.6688 -0.4376 -0.4204 5186TIP3 H172132 5.392 4.666 10.812 -1.8842 -0.1561 -1.0680 5186TIP3 H272133 5.264 4.647 10.891 -1.1574 0.5413 0.3124 5187TIP3 OH272134 6.826 1.906 12.183 -0.1551 -0.0782 0.7118 5187TIP3 H172135 6.796 1.993 12.157 -1.8921 -0.6686 0.6128 5187TIP3 H272136 6.879 1.876 12.109 -1.3595 0.0557 -0.2464 5188TIP3 OH272137 5.032 10.244 2.258 0.3968 0.3136 -0.1060 5188TIP3 H172138 4.958 10.220 2.202 0.6348 -1.7278 0.3825 5188TIP3 H272139 5.013 10.335 2.284 -1.9337 -0.1265 -0.0051 5189TIP3 OH272140 7.783 4.607 8.286 0.2281 0.3147 0.1797 5189TIP3 H172141 7.867 4.617 8.331 -0.3083 -1.1786 1.6187 5189TIP3 H272142 7.747 4.696 8.282 2.4352 1.2325 -1.7412 5190TIP3 OH272143 10.338 6.140 11.157 -0.1803 -0.5194 0.3768 5190TIP3 H172144 10.392 6.205 11.111 0.8051 -2.1013 -0.7712 5190TIP3 H272145 10.281 6.193 11.213 -0.4404 1.4278 -1.5754 5191TIP3 OH272146 6.116 4.511 1.665 -0.0267 -0.5781 -0.2425 5191TIP3 H172147 6.159 4.436 1.624 -1.4288 -0.6184 -1.7235 5191TIP3 H272148 6.033 4.520 1.618 0.0603 1.8332 -0.0603 5192TIP3 OH272149 3.533 3.701 9.776 -0.3226 0.7853 -0.4066 5192TIP3 H172150 3.578 3.727 9.856 2.5928 -0.4231 -1.5311 5192TIP3 H272151 3.440 3.712 9.797 0.2710 0.2083 3.2251 5193TIP3 OH272152 4.007 2.827 0.121 0.2101 -0.4478 -0.2462 5193TIP3 H172153 4.016 2.738 0.155 -2.3602 -1.0525 -0.9324 5193TIP3 H272154 3.955 2.817 0.042 2.4411 1.3864 -2.1147 5194TIP3 OH272155 0.629 7.393 10.730 -0.0937 -0.0782 0.4665 5194TIP3 H172156 0.654 7.462 10.669 0.9308 0.8366 1.8367 5194TIP3 H272157 0.606 7.318 10.675 0.5266 0.7882 -1.0265 5195TIP3 OH272158 1.680 4.141 11.548 -0.1320 0.0036 0.2968 5195TIP3 H172159 1.771 4.142 11.518 0.1207 -2.3275 0.8256 5195TIP3 H272160 1.629 4.126 11.468 -0.0603 1.1786 0.0193 5196TIP3 OH272161 9.763 7.097 9.786 0.1535 -0.0143 0.1305 5196TIP3 H172162 9.712 7.023 9.751 0.1668 -0.6571 1.4102 5196TIP3 H272163 9.845 7.094 9.736 -0.4323 0.0676 -0.8660 5197TIP3 OH272164 4.323 4.508 10.989 -0.1303 0.5440 -0.5249 5197TIP3 H172165 4.372 4.587 10.966 0.4939 -0.1647 -1.7991 5197TIP3 H272166 4.348 4.445 10.921 -1.1160 -0.5393 0.0884 5198TIP3 OH272167 6.183 9.973 9.696 -0.1321 -0.4915 -0.5687 5198TIP3 H172168 6.167 10.015 9.780 0.1916 1.2871 -1.3585 5198TIP3 H272169 6.270 9.935 9.705 0.3305 0.5719 -0.4207 5199TIP3 OH272170 8.082 11.429 1.294 0.0312 0.0449 0.1093 5199TIP3 H172171 8.110 11.344 1.328 1.0539 0.7209 1.0212 5199TIP3 H272172 8.162 11.481 1.292 -0.1243 0.3328 -2.5520 5200TIP3 OH272173 7.905 3.989 9.121 0.6543 -0.1731 0.3041 5200TIP3 H172174 7.990 4.032 9.113 0.5970 0.3477 2.0570 5200TIP3 H272175 7.841 4.059 9.107 0.5255 -0.3336 0.0858 5201TIP3 OH272176 11.169 4.117 4.630 -0.3374 0.6553 -0.4794 5201TIP3 H172177 11.141 4.187 4.690 -0.7049 0.3641 -0.3078 5201TIP3 H272178 11.095 4.056 4.629 1.2981 -1.6129 2.1741 5202TIP3 OH272179 6.873 7.381 12.246 0.3902 -0.1498 0.7297 5202TIP3 H172180 6.849 7.436 12.171 0.3466 -0.5180 0.4745 5202TIP3 H272181 6.966 7.400 12.261 0.5789 -0.5941 0.1465 5203TIP3 OH272182 0.437 7.026 9.244 -0.0532 -0.1054 -0.0061 5203TIP3 H172183 0.342 7.039 9.236 -0.1050 0.7024 1.4390 5203TIP3 H272184 0.476 7.095 9.190 -0.2986 -0.1464 -0.2344 5204TIP3 OH272185 8.973 10.240 8.737 -0.1394 0.1685 0.1381 5204TIP3 H172186 9.013 10.298 8.671 -0.0355 -0.1314 -0.0663 5204TIP3 H272187 8.879 10.249 8.723 -0.3235 2.7971 2.2349 5205TIP3 OH272188 7.861 9.344 8.705 -0.3056 0.4932 -0.4713 5205TIP3 H172189 7.812 9.275 8.751 -0.5350 1.7265 1.2303 5205TIP3 H272190 7.951 9.332 8.733 0.5510 -1.7727 -3.5990 5206TIP3 OH272191 8.580 9.461 11.419 -0.3551 -0.1118 0.1875 5206TIP3 H172192 8.538 9.434 11.500 0.6028 -1.1504 0.3636 5206TIP3 H272193 8.514 9.513 11.374 -0.9523 0.3666 1.5618 5207TIP3 OH272194 10.725 11.227 8.254 -0.2610 0.5002 -0.7014 5207TIP3 H172195 10.678 11.310 8.262 1.0868 1.4039 -1.7720 5207TIP3 H272196 10.702 11.195 8.167 0.0697 0.2880 -0.7111 5208TIP3 OH272197 7.856 1.843 13.334 0.0882 -0.1340 0.1216 5208TIP3 H172198 7.844 1.886 13.419 2.1644 0.5792 0.1271 5208TIP3 H272199 7.922 1.898 13.290 0.5513 -1.6341 -1.1187 5209TIP3 OH272200 8.251 2.797 10.709 0.4044 -0.0055 -0.3271 5209TIP3 H172201 8.303 2.794 10.628 0.8828 0.3077 -0.0411 5209TIP3 H272202 8.257 2.889 10.737 -1.3083 0.3085 -0.9147 5210TIP3 OH272203 6.728 7.550 11.792 -0.4782 -0.0298 -0.6212 5210TIP3 H172204 6.640 7.562 11.758 0.3025 0.0937 -2.7467 5210TIP3 H272205 6.761 7.472 11.747 0.5561 0.0387 -0.0213 5211TIP3 OH272206 6.869 3.448 9.410 -0.7786 0.1881 -0.6605 5211TIP3 H172207 6.845 3.375 9.352 0.5198 -0.9401 0.1638 5211TIP3 H272208 6.888 3.520 9.350 1.5656 -1.2605 -1.7885 5212TIP3 OH272209 7.102 11.556 0.049 -0.1486 -0.1557 0.7710 5212TIP3 H172210 7.165 11.628 0.054 -0.2534 0.1328 -1.3344 5212TIP3 H272211 7.112 11.521 -0.039 -2.3193 -0.6750 0.6747 5213TIP3 OH272212 10.675 10.742 9.334 0.4031 0.4181 0.1841 5213TIP3 H172213 10.730 10.669 9.304 -2.0270 -1.3323 -0.3615 5213TIP3 H272214 10.727 10.783 9.404 2.5388 -0.8381 -0.5439 5214TIP3 OH272215 8.046 10.067 13.240 -0.6025 -0.2179 0.3663 5214TIP3 H172216 8.120 10.052 13.298 -1.2371 0.0485 1.2688 5214TIP3 H272217 8.055 10.157 13.211 -0.2774 -0.3557 0.0290 5215TIP3 OH272218 4.554 6.562 10.266 0.4727 -0.1191 -0.4452 5215TIP3 H172219 4.641 6.554 10.228 0.5758 -1.2162 -0.0036 5215TIP3 H272220 4.523 6.472 10.275 1.2507 -0.1663 3.8711 5216TIP3 OH272221 2.437 5.315 13.195 0.1657 0.1178 0.2968 5216TIP3 H172222 2.498 5.387 13.208 0.7891 -0.2176 -0.6557 5216TIP3 H272223 2.485 5.236 13.222 0.5959 -0.2816 -1.4909 5217TIP3 OH272224 8.843 5.053 11.599 -0.4254 0.0543 -0.4674 5217TIP3 H172225 8.812 5.019 11.683 -1.9191 0.7319 -0.6986 5217TIP3 H272226 8.782 5.124 11.579 -0.1738 -0.1771 -2.1810 5218TIP3 OH272227 10.788 2.000 4.004 0.2820 0.2681 0.4028 5218TIP3 H172228 10.805 1.926 4.063 0.8458 0.0763 0.0068 5218TIP3 H272229 10.849 2.068 4.034 0.6779 0.1183 -0.0415 5219TIP3 OH272230 4.552 3.165 9.664 0.2418 -0.0696 0.0976 5219TIP3 H172231 4.544 3.258 9.646 -0.5103 -0.2907 -0.8229 5219TIP3 H272232 4.470 3.127 9.633 1.3556 -1.3036 -1.5783 5220TIP3 OH272233 11.419 5.198 9.988 0.0134 -0.7491 0.3147 5220TIP3 H172234 11.471 5.272 10.021 1.7823 -2.2146 0.9992 5220TIP3 H272235 11.371 5.234 9.914 2.0439 0.7355 -0.3958 5221TIP3 OH272236 9.303 8.221 7.791 -0.5186 -0.4439 0.1790 5221TIP3 H172237 9.281 8.146 7.735 0.9420 -1.1864 0.5342 5221TIP3 H272238 9.222 8.241 7.838 -1.2375 -1.0706 -0.7688 5222TIP3 OH272239 9.528 8.060 0.460 -0.1501 0.0358 0.5690 5222TIP3 H172240 9.448 8.112 0.465 -0.2570 0.0608 -1.0237 5222TIP3 H272241 9.594 8.120 0.427 -0.2733 -0.7657 -1.2828 5223TIP3 OH272242 9.189 5.720 11.803 0.0643 -0.4195 0.1863 5223TIP3 H172243 9.146 5.713 11.718 -0.9506 -2.1156 0.7987 5223TIP3 H272244 9.254 5.650 11.803 -0.5481 -1.0118 1.1216 5224TIP3 OH272245 0.308 4.275 0.465 0.0115 -0.2038 -1.0407 5224TIP3 H172246 0.364 4.316 0.531 -1.8997 -0.4107 0.8523 5224TIP3 H272247 0.368 4.228 0.408 1.7648 -0.6913 1.0513 5225TIP3 OH272248 6.131 9.070 8.434 -0.1663 0.2690 0.3967 5225TIP3 H172249 6.215 9.090 8.476 -0.1353 1.0913 -0.0319 5225TIP3 H272250 6.114 9.146 8.378 -2.2255 1.1626 2.0754 5226TIP3 OH272251 6.779 8.011 11.895 0.4761 -0.1956 -0.6396 5226TIP3 H172252 6.685 7.998 11.886 0.4460 0.9438 -2.6769 5226TIP3 H272253 6.818 7.950 11.833 1.0363 -0.0590 -0.4319 5227TIP3 OH272254 6.104 2.335 10.879 -0.1484 0.7055 0.2909 5227TIP3 H172255 6.053 2.342 10.960 2.0145 -1.6139 2.0107 5227TIP3 H272256 6.043 2.301 10.814 -1.0279 -1.2167 2.0375 5228TIP3 OH272257 9.801 3.288 9.981 0.2420 0.1165 -0.0696 5228TIP3 H172258 9.734 3.336 10.029 0.2096 -0.4555 0.4661 5228TIP3 H272259 9.835 3.223 10.043 1.9055 0.9418 -0.0418 5229TIP3 OH272260 11.127 5.588 9.839 -0.0052 0.2531 0.3011 5229TIP3 H172261 11.062 5.529 9.877 -0.8968 0.4391 -0.8865 5229TIP3 H272262 11.208 5.569 9.887 -1.1609 0.8309 2.6055 5230TIP3 OH272263 7.089 0.549 1.817 0.0847 -0.3831 -0.2538 5230TIP3 H172264 7.049 0.611 1.756 -0.2298 -0.4564 -0.1253 5230TIP3 H272265 7.176 0.585 1.834 0.3792 -0.6442 -1.1533 5231TIP3 OH272266 5.522 4.366 11.632 0.7597 0.0293 -0.4873 5231TIP3 H172267 5.550 4.408 11.550 1.7075 -0.8061 -0.6062 5231TIP3 H272268 5.595 4.379 11.692 1.1960 -1.6492 -0.6075 5232TIP3 OH272269 7.284 8.941 3.842 0.1709 0.4575 -0.5752 5232TIP3 H172270 7.292 9.033 3.866 -3.9050 0.9496 -0.4681 5232TIP3 H272271 7.276 8.942 3.746 -1.3951 0.4607 -0.4739 5233TIP3 OH272272 1.521 3.354 0.813 -0.4147 0.2302 0.4741 5233TIP3 H172273 1.539 3.261 0.799 -1.4995 0.1088 -0.2406 5233TIP3 H272274 1.531 3.394 0.726 0.8861 0.9512 0.9247 5234TIP3 OH272275 4.668 10.626 12.918 0.0254 -0.2199 -0.1061 5234TIP3 H172276 4.744 10.682 12.934 0.7356 -1.3407 0.5898 5234TIP3 H272277 4.692 10.575 12.841 -0.0312 -0.5573 0.0978 5235TIP3 OH272278 0.876 5.326 11.341 0.7222 0.0100 0.4067 5235TIP3 H172279 0.830 5.410 11.349 -0.4764 -0.5688 -0.1127 5235TIP3 H272280 0.966 5.346 11.366 0.2478 1.2347 1.2664 5236TIP3 OH272281 0.562 8.729 10.546 0.2494 -0.1858 -0.2428 5236TIP3 H172282 0.649 8.688 10.541 0.6060 0.3847 0.9144 5236TIP3 H272283 0.560 8.769 10.633 0.1829 2.8593 -1.5378 5237TIP3 OH272284 10.994 4.182 11.362 -0.0851 0.2451 0.4864 5237TIP3 H172285 10.990 4.149 11.273 5.0574 -0.0960 0.1186 5237TIP3 H272286 10.978 4.105 11.417 -1.1932 0.0203 -0.1224 5238TIP3 OH272287 2.859 11.278 10.477 0.0998 -0.3052 0.0393 5238TIP3 H172288 2.785 11.313 10.428 -2.3291 -2.0866 2.1806 5238TIP3 H272289 2.882 11.197 10.432 0.4301 -0.0088 -0.3321 5239TIP3 OH272290 9.717 9.377 10.524 0.5419 -1.1020 -0.2405 5239TIP3 H172291 9.715 9.281 10.518 1.0985 -1.0664 -1.0467 5239TIP3 H272292 9.807 9.401 10.505 0.0717 -0.3122 -1.5907 5240TIP3 OH272293 5.959 8.820 8.480 0.0324 0.2956 0.3468 5240TIP3 H172294 5.909 8.761 8.425 -1.3950 0.8870 0.9763 5240TIP3 H272295 6.017 8.866 8.419 -1.0103 0.4407 -0.5591 5241TIP3 OH272296 4.104 4.881 0.929 0.8896 0.2340 -0.0571 5241TIP3 H172297 4.079 4.791 0.908 1.6421 0.0778 -0.3040 5241TIP3 H272298 4.192 4.874 0.966 1.0884 0.8959 -0.3860 5242TIP3 OH272299 8.353 6.609 10.556 0.4167 -0.0611 0.6030 5242TIP3 H172300 8.275 6.646 10.515 0.7614 0.4238 0.3661 5242TIP3 H272301 8.345 6.631 10.648 -0.8147 -1.9392 1.0076 5243TIP3 OH272302 5.866 1.527 9.275 0.0989 0.5838 0.6129 5243TIP3 H172303 5.829 1.518 9.187 -1.5657 0.8353 1.2614 5243TIP3 H272304 5.961 1.526 9.261 -0.1284 0.0610 -1.1228 5244TIP3 OH272305 4.469 11.106 2.432 0.1689 -0.5655 0.2573 5244TIP3 H172306 4.549 11.158 2.442 -0.0201 0.3449 -2.1537 5244TIP3 H272307 4.437 11.129 2.345 -0.7384 -3.6988 -0.3579 5245TIP3 OH272308 8.493 2.395 11.698 -0.1115 0.2151 -0.0442 5245TIP3 H172309 8.416 2.402 11.640 0.4193 1.8458 -0.5993 5245TIP3 H272310 8.467 2.330 11.764 -1.0552 -1.0894 -1.6019 5246TIP3 OH272311 6.386 8.244 9.255 -0.1626 0.0453 0.7649 5246TIP3 H172312 6.379 8.297 9.334 1.2771 1.9576 -0.3057 5246TIP3 H272313 6.473 8.205 9.260 -0.3509 -0.4187 0.4740 5247TIP3 OH272314 6.826 7.961 2.415 0.4051 0.0702 -0.1231 5247TIP3 H172315 6.829 7.904 2.492 0.5435 1.7378 1.1634 5247TIP3 H272316 6.813 7.901 2.341 2.3183 -1.8109 0.9323 5248TIP3 OH272317 1.965 3.329 9.244 0.4073 -0.1076 0.4811 5248TIP3 H172318 2.023 3.295 9.311 2.3239 0.1993 -0.9328 5248TIP3 H272319 2.016 3.324 9.163 -1.3778 0.6327 -0.7599 5249TIP3 OH272320 3.966 6.664 11.891 -0.0875 -0.2980 0.0980 5249TIP3 H172321 4.050 6.620 11.902 0.1123 0.0631 0.0518 5249TIP3 H272322 3.980 6.751 11.928 -0.6862 -0.5059 0.8291 5250TIP3 OH272323 6.752 10.356 11.531 0.1137 0.8981 0.1134 5250TIP3 H172324 6.786 10.267 11.522 -1.8485 0.1718 -0.5271 5250TIP3 H272325 6.757 10.392 11.443 0.9266 1.4570 0.3774 5251TIP3 OH272326 1.114 9.549 4.494 -0.7195 0.0430 -0.3284 5251TIP3 H172327 1.047 9.616 4.483 -1.6628 -0.8254 -0.0707 5251TIP3 H272328 1.195 9.590 4.464 -1.2032 1.3966 0.1507 5252TIP3 OH272329 5.175 6.210 11.004 0.0704 0.1334 -0.1242 5252TIP3 H172330 5.218 6.239 11.084 -0.3658 0.3107 0.0478 5252TIP3 H272331 5.228 6.136 10.974 -0.5661 -0.8540 1.0887 5253TIP3 OH272332 0.287 8.050 10.131 0.5553 0.0473 0.4687 5253TIP3 H172333 0.340 8.059 10.209 2.8462 1.4934 -1.1236 5253TIP3 H272334 0.345 8.078 10.059 -1.8265 0.0543 -1.5946 5254TIP3 OH272335 10.373 0.681 10.866 0.7428 -0.8413 -0.3915 5254TIP3 H172336 10.339 0.631 10.791 -1.1943 0.4058 -0.4071 5254TIP3 H272337 10.302 0.741 10.889 1.7849 -0.3134 1.6576 5255TIP3 OH272338 1.506 10.445 0.741 -0.0635 0.0011 -0.3813 5255TIP3 H172339 1.523 10.383 0.669 0.3171 0.3536 -0.6029 5255TIP3 H272340 1.575 10.427 0.804 0.8436 1.0589 -1.0309 5256TIP3 OH272341 6.963 0.325 2.308 0.1637 0.1255 -0.5255 5256TIP3 H172342 7.000 0.374 2.234 0.3798 -0.5157 -0.8425 5256TIP3 H272343 7.030 0.260 2.330 -0.3285 -0.3492 -0.4170 5257TIP3 OH272344 8.314 0.942 2.605 -0.2997 0.3184 0.5119 5257TIP3 H172345 8.259 0.898 2.670 -0.7194 1.8376 1.2235 5257TIP3 H272346 8.262 0.939 2.524 0.3578 -1.8568 0.1037 5258TIP3 OH272347 3.486 10.560 12.122 -0.0708 0.2599 0.4476 5258TIP3 H172348 3.557 10.510 12.082 -0.7379 -0.4630 0.1642 5258TIP3 H272349 3.441 10.498 12.178 -1.3913 0.3022 -0.5090 5259TIP3 OH272350 10.311 0.993 1.981 0.0084 -0.0928 -0.6383 5259TIP3 H172351 10.288 0.901 1.972 -0.3983 0.0099 -0.6821 5259TIP3 H272352 10.278 1.018 2.067 -0.8371 0.2789 -1.0555 5260TIP3 OH272353 9.251 4.259 11.111 -0.4929 0.2862 0.0920 5260TIP3 H172354 9.266 4.326 11.044 -1.8769 -1.0200 -1.6569 5260TIP3 H272355 9.200 4.303 11.179 0.2484 1.4564 -0.0870 5261TIP3 OH272356 1.029 3.785 9.253 -0.1209 -0.4759 1.5510 5261TIP3 H172357 1.099 3.784 9.188 -0.2030 2.3983 1.3000 5261TIP3 H272358 0.966 3.720 9.222 1.5115 -1.7331 0.7456 5262TIP3 OH272359 7.166 7.688 10.607 0.0467 -0.0565 -0.4284 5262TIP3 H172360 7.100 7.636 10.653 -0.0985 0.0101 -0.5626 5262TIP3 H272361 7.117 7.733 10.538 0.3555 -0.5942 -1.0103 5263TIP3 OH272362 6.992 3.288 9.624 0.2500 -0.2423 0.2369 5263TIP3 H172363 6.983 3.211 9.681 -0.7781 0.6796 1.3734 5263TIP3 H272364 6.952 3.262 9.542 -2.5079 -0.1048 1.4444 5264TIP3 OH272365 11.021 6.583 10.352 0.1866 0.3442 -0.3793 5264TIP3 H172366 11.036 6.511 10.413 -2.5623 -0.4083 -0.4390 5264TIP3 H272367 11.026 6.662 10.407 1.1250 -0.0386 0.1098 5265TIP3 OH272368 0.396 5.367 12.196 0.8380 0.2202 -0.0029 5265TIP3 H172369 0.385 5.446 12.143 -0.2589 -0.3925 -0.7218 5265TIP3 H272370 0.365 5.392 12.283 2.2731 1.1159 0.2794 5266TIP3 OH272371 1.634 10.377 11.458 0.6844 -0.1536 -0.4030 5266TIP3 H172372 1.563 10.404 11.517 1.5274 -2.9765 2.1636 5266TIP3 H272373 1.714 10.405 11.502 1.3091 -1.1820 -0.8522 5267TIP3 OH272374 4.881 1.851 9.846 0.4121 0.0253 0.0370 5267TIP3 H172375 4.866 1.851 9.751 0.7252 -1.4416 -0.0437 5267TIP3 H272376 4.926 1.933 9.864 1.3959 -0.1985 -1.2750 5268TIP3 OH272377 3.436 10.110 0.550 0.0610 -0.6812 0.3787 5268TIP3 H172378 3.485 10.179 0.505 1.5562 -3.3193 -2.5141 5268TIP3 H272379 3.346 10.141 0.550 0.5053 0.9025 -1.7184 5269TIP3 OH272380 5.040 10.646 11.610 -0.4293 0.0680 0.1168 5269TIP3 H172381 5.000 10.581 11.668 3.0966 -1.8461 0.7135 5269TIP3 H272382 5.004 10.625 11.524 -0.8687 -1.4056 0.6122 5270TIP3 OH272383 6.607 2.419 0.952 -0.9271 -0.3009 0.2604 5270TIP3 H172384 6.539 2.433 0.886 -1.6389 -1.3548 0.7352 5270TIP3 H272385 6.566 2.444 1.035 -0.2995 0.2696 0.4060 5271TIP3 OH272386 9.177 2.150 8.795 -0.0816 0.4232 0.1634 5271TIP3 H172387 9.270 2.133 8.809 0.2478 2.0612 0.1036 5271TIP3 H272388 9.158 2.112 8.709 0.2905 -0.7320 0.5691 5272TIP3 OH272389 10.771 5.840 11.383 0.1034 0.1125 -0.1795 5272TIP3 H172390 10.826 5.777 11.337 -0.1867 0.3357 -0.8346 5272TIP3 H272391 10.754 5.909 11.319 1.3719 1.4561 0.8766 5273TIP3 OH272392 3.495 10.262 1.414 0.1211 -0.1315 -0.4070 5273TIP3 H172393 3.429 10.236 1.350 -1.0654 1.7742 -0.0451 5273TIP3 H272394 3.486 10.198 1.485 -1.9003 0.4687 -0.0423 5274TIP3 OH272395 7.808 6.304 8.948 -0.6018 -0.0738 0.5134 5274TIP3 H172396 7.748 6.378 8.945 -1.7997 -1.0374 -0.1047 5274TIP3 H272397 7.829 6.286 8.856 0.6641 0.2558 0.7176 5275TIP3 OH272398 1.045 3.287 10.141 -0.2966 0.4413 0.2741 5275TIP3 H172399 1.033 3.316 10.051 -0.7790 -1.4575 -0.3286 5275TIP3 H272400 0.970 3.323 10.189 -0.9759 0.0551 -0.4798 5276TIP3 OH272401 9.391 7.699 0.411 -0.0861 -0.6462 -0.1420 5276TIP3 H172402 9.347 7.777 0.444 1.5679 -0.0316 0.7354 5276TIP3 H272403 9.388 7.709 0.316 0.6117 0.8191 -0.0412 5277TIP3 OH272404 10.286 10.996 10.005 -0.8071 0.2644 0.1613 5277TIP3 H172405 10.232 11.065 10.044 0.2340 0.1238 1.9609 5277TIP3 H272406 10.376 11.025 10.017 -0.2342 -2.0378 2.4730 5278TIP3 OH272407 3.175 10.108 9.464 0.0491 0.4976 -0.4589 5278TIP3 H172408 3.147 10.148 9.382 -0.6384 1.2103 0.1120 5278TIP3 H272409 3.241 10.168 9.499 0.2123 0.2852 -0.3995 5279TIP3 OH272410 7.392 5.182 12.069 0.3914 0.5015 0.1329 5279TIP3 H172411 7.320 5.128 12.037 -1.2360 -0.2553 4.3153 5279TIP3 H272412 7.465 5.122 12.081 -0.9105 -0.6729 3.2340 5280TIP3 OH272413 6.819 0.057 11.249 -0.1664 0.6842 0.5815 5280TIP3 H172414 6.900 0.045 11.199 -0.1074 2.5342 0.1386 5280TIP3 H272415 6.762 -0.015 11.222 1.0673 -0.2196 0.3555 5281TIP3 OH272416 10.920 9.032 10.695 0.2769 0.1673 -0.3907 5281TIP3 H172417 10.996 9.041 10.753 -0.2210 0.1623 0.2676 5281TIP3 H272418 10.928 9.106 10.635 -0.5128 1.6233 1.2177 5282TIP3 OH272419 10.396 10.267 10.301 -0.5102 -0.6693 0.4131 5282TIP3 H172420 10.353 10.190 10.264 -0.7198 -0.7559 0.8315 5282TIP3 H272421 10.456 10.296 10.233 -1.4385 -0.3742 -0.2972 5283TIP3 OH272422 10.102 9.049 1.337 -0.2156 0.2591 0.0309 5283TIP3 H172423 10.076 9.037 1.246 0.1332 1.4445 -0.2428 5283TIP3 H272424 10.145 9.135 1.339 0.4809 -0.0883 1.1593 5284TIP3 OH272425 8.070 6.317 9.806 0.2630 -0.5138 -0.3804 5284TIP3 H172426 8.119 6.399 9.802 0.4878 -0.3551 2.9721 5284TIP3 H272427 8.001 6.327 9.741 2.1234 0.9842 -2.2810 5285TIP3 OH272428 8.888 5.464 11.511 0.3311 0.5024 -0.0614 5285TIP3 H172429 8.952 5.457 11.583 0.7553 -1.1137 -0.5576 5285TIP3 H272430 8.894 5.380 11.466 -1.7356 0.5502 -0.4940 5286TIP3 OH272431 3.950 10.564 12.554 0.2077 -0.5735 0.4659 5286TIP3 H172432 3.987 10.551 12.467 1.4366 0.5779 0.7848 5286TIP3 H272433 3.988 10.494 12.607 0.7277 -0.3081 0.4433 5287TIP3 OH272434 7.683 5.737 8.294 0.1028 0.2541 0.0688 5287TIP3 H172435 7.610 5.723 8.354 0.7719 0.2581 0.9021 5287TIP3 H272436 7.694 5.653 8.249 -0.3414 0.2222 0.0123 5288TIP3 OH272437 0.404 11.550 13.408 -0.3913 -0.1512 0.4612 5288TIP3 H172438 0.403 11.549 13.312 2.5738 -1.6252 0.3182 5288TIP3 H272439 0.470 11.616 13.430 -1.3968 0.5260 1.5461 5289TIP3 OH272440 8.778 4.131 10.951 -0.2624 -0.2916 0.3103 5289TIP3 H172441 8.754 4.040 10.930 -1.1165 -0.0384 0.1267 5289TIP3 H272442 8.747 4.182 10.876 -0.5547 0.2535 0.7930 5290TIP3 OH272443 7.207 8.255 1.790 -0.1091 -0.5367 -0.7018 5290TIP3 H172444 7.260 8.334 1.802 0.7163 -1.1162 -0.4220 5290TIP3 H272445 7.260 8.185 1.828 -0.6619 -1.2863 -1.2809 5291TIP3 OH272446 7.245 3.065 0.241 -0.0904 -0.4436 0.4972 5291TIP3 H172447 7.237 3.004 0.168 -0.4688 -0.4353 0.5320 5291TIP3 H272448 7.302 3.135 0.208 -1.5856 0.4265 -0.3704 5292TIP3 OH272449 2.202 7.316 2.377 0.1637 -0.1235 -0.4614 5292TIP3 H172450 2.166 7.272 2.299 1.2567 -1.2921 -0.3472 5292TIP3 H272451 2.184 7.409 2.363 -0.2753 -0.3838 -1.7742 5293TIP3 OH272452 9.669 5.434 0.658 0.4417 0.1805 -0.3072 5293TIP3 H172453 9.691 5.518 0.618 0.7826 0.7187 0.9619 5293TIP3 H272454 9.736 5.374 0.624 1.3762 0.8681 0.2694 5294TIP3 OH272455 6.134 4.060 12.363 0.2952 -0.2834 0.0375 5294TIP3 H172456 6.226 4.064 12.339 0.3418 0.2952 0.3006 5294TIP3 H272457 6.134 4.049 12.458 0.0923 1.6790 0.2896 5295TIP3 OH272458 2.338 9.343 9.601 -0.4618 0.5291 0.2541 5295TIP3 H172459 2.337 9.359 9.507 -0.8448 0.5203 0.2571 5295TIP3 H272460 2.392 9.415 9.637 -1.6230 1.4573 0.1947 5296TIP3 OH272461 7.710 8.253 9.467 -0.7150 0.2360 0.1644 5296TIP3 H172462 7.805 8.242 9.457 -0.8828 -2.0858 0.4933 5296TIP3 H272463 7.697 8.348 9.470 1.6202 0.6177 0.4369 5297TIP3 OH272464 1.528 0.547 9.663 -0.2818 -0.3391 0.2953 5297TIP3 H172465 1.496 0.637 9.650 0.6643 -0.1497 -0.9351 5297TIP3 H272466 1.623 0.556 9.669 0.0067 -1.4049 -1.7349 5298TIP3 OH272467 6.105 11.081 12.860 -0.3691 -0.0248 0.5378 5298TIP3 H172468 6.019 11.054 12.891 0.4684 -2.3924 1.0373 5298TIP3 H272469 6.148 10.999 12.835 1.5454 1.1377 -0.1998 5299TIP3 OH272470 0.717 9.766 10.010 -0.1305 0.1228 0.4914 5299TIP3 H172471 0.788 9.708 10.036 -0.0057 -0.4729 -1.0564 5299TIP3 H272472 0.642 9.736 10.060 0.4951 0.2155 1.5209 5300TIP3 OH272473 4.260 4.051 12.814 0.2635 0.0262 -0.0711 5300TIP3 H172474 4.327 4.031 12.879 0.6643 0.6489 -0.2851 5300TIP3 H272475 4.182 4.006 12.846 0.8251 -0.8622 0.0816 5301TIP3 OH272476 6.299 1.234 10.827 0.1965 -0.0366 -0.2990 5301TIP3 H172477 6.297 1.316 10.875 1.0362 -0.1323 -0.0835 5301TIP3 H272478 6.386 1.198 10.844 0.0257 -0.7202 -0.8075 5302TIP3 OH272479 1.361 6.512 10.185 0.6808 0.0884 -0.0273 5302TIP3 H172480 1.327 6.485 10.270 1.4812 -0.7146 0.0677 5302TIP3 H272481 1.309 6.588 10.159 2.1737 2.0960 2.4328 5303TIP3 OH272482 0.392 0.400 13.414 0.7823 0.5152 0.2795 5303TIP3 H172483 0.338 0.446 13.478 -0.5021 -0.0970 -0.3231 5303TIP3 H272484 0.476 0.445 13.418 0.0679 1.8925 0.8275 5304TIP3 OH272485 10.035 3.009 1.189 -0.0601 -0.2964 -0.1898 5304TIP3 H172486 9.975 3.029 1.261 0.7081 1.1089 0.1043 5304TIP3 H272487 9.997 3.052 1.113 0.9723 1.4172 0.1890 5305TIP3 OH272488 1.672 2.974 9.684 -0.0511 -0.4497 -0.1567 5305TIP3 H172489 1.637 3.020 9.761 -0.9616 -0.1585 -0.7285 5305TIP3 H272490 1.762 3.005 9.677 0.5503 -1.6166 1.6628 5306TIP3 OH272491 5.876 7.254 12.918 -0.0667 -0.2512 0.3593 5306TIP3 H172492 5.941 7.320 12.890 -0.2302 0.2890 1.2263 5306TIP3 H272493 5.927 7.191 12.969 -0.2382 0.2550 1.1696 5307TIP3 OH272494 8.172 1.846 9.881 0.4936 -0.3469 0.1331 5307TIP3 H172495 8.216 1.812 9.959 -2.2240 -1.7789 1.1882 5307TIP3 H272496 8.187 1.779 9.814 0.7338 -0.3366 0.1765 5308TIP3 OH272497 10.710 4.579 11.000 -0.4883 -0.8421 0.0756 5308TIP3 H172498 10.788 4.563 10.948 1.1753 0.8325 1.8820 5308TIP3 H272499 10.637 4.569 10.939 1.0831 -2.6592 -1.6304 5309TIP3 OH272500 9.525 2.675 9.966 0.1487 0.0990 0.0910 5309TIP3 H172501 9.518 2.583 9.939 -0.2864 0.4943 -1.2068 5309TIP3 H272502 9.454 2.719 9.920 -0.1324 0.9694 1.3146 5310TIP3 OH272503 0.839 10.021 13.020 0.4566 -0.0143 -0.6809 5310TIP3 H172504 0.934 10.026 13.014 0.7920 -3.2385 -0.1048 5310TIP3 H272505 0.823 9.936 13.061 -2.6927 0.3246 -1.0034 5311TIP3 OH272506 5.089 3.516 9.549 0.1964 -0.1155 -0.2819 5311TIP3 H172507 5.021 3.487 9.610 2.4459 -3.7096 0.8027 5311TIP3 H272508 5.063 3.478 9.465 1.2547 -2.4070 0.3551 5312TIP3 OH272509 9.881 4.939 9.594 -0.4722 0.1262 0.6301 5312TIP3 H172510 9.793 4.937 9.631 -0.1321 0.4941 1.4758 5312TIP3 H272511 9.868 4.922 9.501 -1.6246 1.9639 0.4093 5313TIP3 OH272512 8.809 6.082 8.450 0.4110 0.0669 -0.0962 5313TIP3 H172513 8.898 6.113 8.430 -0.0732 0.8189 -1.1263 5313TIP3 H272514 8.818 6.039 8.535 1.5365 1.1551 0.3731 5314TIP3 OH272515 6.555 6.116 9.499 0.1619 0.3359 0.3767 5314TIP3 H172516 6.580 6.154 9.583 0.6973 -0.6421 0.6702 5314TIP3 H272517 6.460 6.123 9.497 0.2622 2.3510 0.0943 5315TIP3 OH272518 3.047 8.651 10.049 0.0471 0.1145 -0.0323 5315TIP3 H172519 3.117 8.601 10.089 -0.3194 -1.3585 -1.1804 5315TIP3 H272520 3.059 8.740 10.083 1.8322 -0.3255 0.5715 5316TIP3 OH272521 10.088 2.961 12.228 0.1140 -0.3139 0.2102 5316TIP3 H172522 10.133 2.962 12.144 -2.5920 0.3124 -1.3561 5316TIP3 H272523 10.070 3.054 12.246 -0.1833 -0.5148 0.9975 5317TIP3 OH272524 4.403 10.222 12.209 0.4866 0.3515 -0.4811 5317TIP3 H172525 4.351 10.173 12.272 0.1119 1.6286 0.2375 5317TIP3 H272526 4.422 10.305 12.253 -0.5019 1.6279 -2.3379 5318TIP3 OH272527 5.529 0.935 0.794 -0.6107 -0.1423 0.0390 5318TIP3 H172528 5.471 0.866 0.826 0.9858 -1.6881 -0.2997 5318TIP3 H272529 5.512 0.940 0.700 -1.4946 0.7280 0.2202 5319TIP3 OH272530 2.433 3.465 10.370 0.7877 -0.1248 -0.2953 5319TIP3 H172531 2.388 3.549 10.380 -0.5785 -0.8778 0.3036 5319TIP3 H272532 2.469 3.447 10.457 -0.2762 -0.8550 0.0189 5320TIP3 OH272533 4.466 8.453 1.756 0.6337 -0.5769 -0.4015 5320TIP3 H172534 4.497 8.465 1.846 -0.1015 -1.6049 0.0179 5320TIP3 H272535 4.459 8.541 1.721 3.0621 -0.2641 -0.2130 5321TIP3 OH272536 0.434 10.004 13.255 0.2402 0.3151 0.1414 5321TIP3 H172537 0.493 10.075 13.282 0.9366 -0.2368 0.0906 5321TIP3 H272538 0.349 10.047 13.245 0.7967 1.2991 -0.6173 5322TIP3 OH272539 9.056 8.066 11.856 0.2131 -0.4321 0.1637 5322TIP3 H172540 9.075 7.973 11.854 1.6320 -0.2052 1.4441 5322TIP3 H272541 9.026 8.086 11.767 2.4293 -1.6073 -0.9262 5323TIP3 OH272542 8.792 0.848 9.841 0.0663 0.5954 -0.0381 5323TIP3 H172543 8.752 0.800 9.768 1.2461 -0.5063 -0.0077 5323TIP3 H272544 8.718 0.891 9.885 -0.8330 0.1521 -1.0599 5324TIP3 OH272545 11.313 8.798 12.415 0.1243 0.2514 -0.0988 5324TIP3 H172546 11.303 8.782 12.509 0.4199 1.8133 0.2198 5324TIP3 H272547 11.282 8.717 12.374 -2.0040 0.2959 1.2587 5325TIP3 OH272548 8.024 7.542 12.988 -0.5330 -0.2457 -0.5019 5325TIP3 H172549 7.975 7.478 13.039 0.0053 -0.7388 -0.5968 5325TIP3 H272550 8.098 7.493 12.951 1.8540 1.0529 2.1576 5326TIP3 OH272551 4.558 6.022 0.014 0.1370 -0.4103 0.1462 5326TIP3 H172552 4.504 6.065 0.080 0.8162 1.4011 -0.4126 5326TIP3 H272553 4.647 6.049 0.035 0.2414 1.7895 -2.4893 5327TIP3 OH272554 1.491 0.592 10.008 -0.6261 -0.0801 0.3871 5327TIP3 H172555 1.436 0.552 9.941 -1.6116 -0.0763 1.1666 5327TIP3 H272556 1.581 0.576 9.979 -1.0298 -0.8644 -0.4645 5328TIP3 OH272557 4.888 10.917 11.780 -0.4269 0.3869 -0.9133 5328TIP3 H172558 4.934 10.994 11.747 -1.6293 0.9156 -1.4362 5328TIP3 H272559 4.805 10.916 11.731 -1.0666 -0.3846 0.1444 5329TIP3 OH272560 2.145 8.373 9.695 -0.1689 -0.3946 -0.5367 5329TIP3 H172561 2.178 8.381 9.605 -0.8973 0.3280 -0.7534 5329TIP3 H272562 2.195 8.300 9.732 0.4240 -0.4476 -1.3992 5330TIP3 OH272563 5.870 10.288 0.742 0.4255 -0.1392 0.8010 5330TIP3 H172564 5.899 10.250 0.659 1.1081 0.5364 0.7208 5330TIP3 H272565 5.950 10.323 0.782 -0.1522 1.0795 0.9332 5331TIP3 OH272566 4.834 8.928 12.009 0.0429 0.1923 -0.4863 5331TIP3 H172567 4.867 8.990 12.073 0.8444 1.4245 -2.0180 5331TIP3 H272568 4.906 8.917 11.946 -0.0960 -2.2412 -0.3286 5332TIP3 OH272569 8.934 6.658 11.906 0.1755 0.0946 -0.3104 5332TIP3 H172570 8.925 6.708 11.825 -0.5096 0.5061 0.0125 5332TIP3 H272571 8.851 6.671 11.952 0.4686 -0.3218 0.3555 5333TIP3 OH272572 1.730 10.068 9.546 0.6284 0.3650 0.7810 5333TIP3 H172573 1.736 10.163 9.556 -0.8195 0.4355 1.1494 5333TIP3 H272574 1.656 10.054 9.487 1.1827 -0.5236 0.2760 5334TIP3 OH272575 0.236 5.342 11.617 -0.1506 -0.1401 0.1720 5334TIP3 H172576 0.306 5.337 11.682 -1.3913 -0.1413 1.5534 5334TIP3 H272577 0.158 5.315 11.664 -0.9937 -0.7753 -1.5184 5335TIP3 OH272578 10.924 4.254 10.339 0.5650 -0.1271 0.2084 5335TIP3 H172579 10.995 4.284 10.396 0.7877 -0.7913 0.2945 5335TIP3 H272580 10.900 4.168 10.374 1.0873 -0.8008 -1.0214 5336TIP3 OH272581 8.512 8.342 12.566 0.2737 0.2684 -0.2835 5336TIP3 H172582 8.518 8.253 12.601 2.0180 1.2332 2.1701 5336TIP3 H272583 8.500 8.397 12.643 1.1974 2.3160 -1.5230 5337TIP3 OH272584 1.107 8.279 11.655 0.0914 0.1358 0.2014 5337TIP3 H172585 1.012 8.285 11.659 0.0573 0.1729 -0.4625 5337TIP3 H272586 1.124 8.220 11.581 0.5681 -1.0141 1.1771 5338TIP3 OH272587 5.822 5.237 9.785 -0.3798 0.2726 -0.0003 5338TIP3 H172588 5.839 5.317 9.736 0.1116 -1.0657 -2.1459 5338TIP3 H272589 5.735 5.209 9.756 -1.4657 1.0384 2.2842 5339TIP3 OH272590 10.396 5.845 10.843 -0.2389 0.4876 0.8338 5339TIP3 H172591 10.312 5.875 10.876 -1.0227 -0.6740 -0.0300 5339TIP3 H272592 10.413 5.763 10.888 -0.9189 -0.6818 -0.9305 5340TIP3 OH272593 0.558 10.949 1.035 0.0443 -0.3324 0.2913 5340TIP3 H172594 0.531 11.029 1.081 -0.0412 -0.1092 -0.1393 5340TIP3 H272595 0.478 10.897 1.027 -0.0115 -0.2180 0.0967 5341TIP3 OH272596 10.624 8.096 1.051 -0.6043 -0.1900 -0.0884 5341TIP3 H172597 10.690 8.142 0.998 0.7752 -1.5278 0.3920 5341TIP3 H272598 10.660 8.097 1.140 -1.5033 -0.4775 0.2874 5342TIP3 OH272599 8.336 1.875 11.760 -0.0940 -0.1836 0.1574 5342TIP3 H172600 8.310 1.939 11.694 -0.6976 0.8204 1.3484 5342TIP3 H272601 8.260 1.867 11.818 1.5505 1.6156 2.7868 5343TIP3 OH272602 2.504 2.140 9.782 0.2031 0.2382 -0.2649 5343TIP3 H172603 2.514 2.092 9.700 -0.1534 0.7851 -0.6335 5343TIP3 H272604 2.593 2.168 9.805 0.3794 -0.3869 -0.1697 5344TIP3 OH272605 5.177 6.123 9.151 -0.5498 -0.2245 -0.0322 5344TIP3 H172606 5.214 6.209 9.175 -1.0976 -0.4488 1.7533 5344TIP3 H272607 5.202 6.112 9.060 1.9604 0.6062 0.4525 5345TIP3 OH272608 6.987 9.864 11.097 0.3718 -0.5409 0.6058 5345TIP3 H172609 7.052 9.829 11.157 0.8058 0.3015 0.6489 5345TIP3 H272610 6.990 9.959 11.112 0.0221 -0.3840 -0.2734 5346TIP3 OH272611 9.357 11.181 8.903 -0.1565 0.0169 0.5473 5346TIP3 H172612 9.397 11.151 8.821 -0.5914 -1.3644 0.8075 5346TIP3 H272613 9.286 11.238 8.875 0.2836 0.3195 -0.0002 5347TIP3 OH272614 3.251 5.649 13.233 -0.3341 -0.1568 -0.0224 5347TIP3 H172615 3.279 5.703 13.159 0.2759 -0.8460 -0.3162 5347TIP3 H272616 3.180 5.595 13.197 0.5952 -1.1755 -0.4151 5348TIP3 OH272617 11.142 9.813 8.354 -0.1461 -0.1139 0.0901 5348TIP3 H172618 11.165 9.762 8.432 1.5719 -1.6428 -1.3222 5348TIP3 H272619 11.083 9.757 8.305 1.5039 -0.7245 -1.3213 5349TIP3 OH272620 2.730 5.599 9.257 -0.3376 -0.7295 0.2922 5349TIP3 H172621 2.638 5.582 9.278 -0.6192 1.7585 1.5249 5349TIP3 H272622 2.727 5.662 9.186 0.3943 -0.4738 0.4734 5350TIP3 OH272623 0.988 6.761 8.968 -0.0770 0.2070 -0.0082 5350TIP3 H172624 0.930 6.836 8.960 -0.6238 -0.4032 -2.3028 5350TIP3 H272625 0.958 6.716 9.047 -1.0262 1.3008 0.2822 5351TIP3 OH272626 3.455 8.193 10.583 0.2348 -0.4088 0.1964 5351TIP3 H172627 3.511 8.271 10.587 -0.9606 0.6347 -1.9247 5351TIP3 H272628 3.378 8.221 10.535 -1.1261 -2.4288 1.0632 5352TIP3 OH272629 0.063 1.307 13.190 -0.3617 0.2597 -0.4303 5352TIP3 H172630 -0.018 1.346 13.222 0.2367 1.1076 0.1086 5352TIP3 H272631 0.038 1.222 13.156 -1.4504 0.4549 -0.1371 5353TIP3 OH272632 9.934 8.833 9.647 -0.5961 -0.5322 -0.2252 5353TIP3 H172633 9.957 8.826 9.740 -0.3354 -1.3939 -0.3495 5353TIP3 H272634 9.859 8.774 9.636 -1.9559 1.0987 -0.1467 5354TIP3 OH272635 8.761 8.441 9.055 0.7644 -0.4001 0.0342 5354TIP3 H172636 8.713 8.363 9.083 0.2471 -0.1419 -0.1092 5354TIP3 H272637 8.853 8.419 9.068 0.7061 -1.4994 -1.1955 5355TIP3 OH272638 2.950 7.821 8.962 -0.4016 -0.1599 -0.5742 5355TIP3 H172639 2.902 7.758 8.908 -0.0367 -0.8645 -0.0888 5355TIP3 H272640 2.979 7.771 9.038 0.4010 0.4580 -0.4596 5356TIP3 OH272641 3.587 1.685 13.139 0.3985 0.5336 0.3742 5356TIP3 H172642 3.552 1.603 13.105 0.7985 0.8173 -0.7723 5356TIP3 H272643 3.662 1.659 13.193 1.1271 0.1781 -0.7690 5357TIP3 OH272644 8.583 7.802 7.915 0.5146 0.1412 -0.0887 5357TIP3 H172645 8.565 7.717 7.956 0.7258 1.0355 2.0367 5357TIP3 H272646 8.668 7.790 7.873 -0.0483 -1.0472 -0.9410 5358TIP3 OH272647 1.053 2.463 8.779 -0.3007 0.1531 -0.0011 5358TIP3 H172648 1.044 2.421 8.865 0.0845 0.7245 0.3292 5358TIP3 H272649 1.087 2.394 8.722 -2.2131 -0.7379 -0.1514 5359TIP3 OH272650 6.202 8.827 12.181 -0.3392 0.5782 0.1875 5359TIP3 H172651 6.131 8.884 12.209 1.1483 2.7245 -0.0945 5359TIP3 H272652 6.249 8.804 12.261 -0.5484 0.3291 0.2365 5360TIP3 OH272653 10.087 11.283 0.888 0.7812 0.0409 0.0221 5360TIP3 H172654 10.156 11.283 0.822 2.2643 0.0021 1.5145 5360TIP3 H272655 10.051 11.194 0.887 0.1980 0.2684 -1.2803 5361TIP3 OH272656 3.832 4.517 10.696 -0.2000 0.4734 0.0701 5361TIP3 H172657 3.743 4.492 10.723 -0.2092 0.5155 0.0780 5361TIP3 H272658 3.889 4.477 10.761 -0.0666 -1.2992 -1.0349 5362TIP3 OH272659 8.519 8.861 9.579 -0.6523 -0.0425 -0.4602 5362TIP3 H172660 8.496 8.780 9.534 1.4388 -1.5353 0.9690 5362TIP3 H272661 8.437 8.910 9.584 -2.0590 -2.1959 -1.0586 5363TIP3 OH272662 5.473 3.392 11.999 -0.9928 0.2130 0.2193 5363TIP3 H172663 5.525 3.316 11.973 -0.9246 0.0564 0.8184 5363TIP3 H272664 5.446 3.431 11.915 -2.4098 -1.3960 -0.1111 5364TIP3 OH272665 2.095 0.798 11.252 -0.0028 -0.4104 -0.2119 5364TIP3 H172666 2.049 0.761 11.177 0.6461 -0.4928 -0.5738 5364TIP3 H272667 2.146 0.871 11.217 0.3126 -0.4519 0.1405 5365TIP3 OH272668 5.318 5.119 0.889 0.0702 0.0569 0.0374 5365TIP3 H172669 5.376 5.127 0.965 0.4510 -1.4750 -0.0533 5365TIP3 H272670 5.264 5.042 0.909 -2.0556 1.5105 0.1725 5366TIP3 OH272671 11.368 11.079 11.681 0.2542 0.4298 0.5714 5366TIP3 H172672 11.287 11.090 11.630 -0.8924 -1.9324 1.7338 5366TIP3 H272673 11.423 11.153 11.654 -1.6098 1.1774 -1.5198 5367TIP3 OH272674 9.573 3.075 10.109 0.7769 0.0283 0.2986 5367TIP3 H172675 9.614 3.159 10.127 1.6811 0.6185 -3.5920 5367TIP3 H272676 9.646 3.017 10.088 -0.0196 -0.8923 -0.0104 5368TIP3 OH272677 7.542 9.262 10.194 0.2890 0.1728 0.3683 5368TIP3 H172678 7.637 9.252 10.204 0.4224 -1.2440 -1.8005 5368TIP3 H272679 7.520 9.210 10.117 -2.1006 1.4040 0.1274 5369TIP3 OH272680 10.827 7.329 10.206 0.6381 0.0874 0.1141 5369TIP3 H172681 10.887 7.351 10.276 1.3488 -0.1084 -0.4187 5369TIP3 H272682 10.752 7.290 10.250 1.9763 -2.0294 0.6572 5370TIP3 OH272683 0.563 5.820 13.480 -0.0068 0.7261 0.6194 5370TIP3 H172684 0.622 5.753 13.447 0.0355 1.1306 -0.1709 5370TIP3 H272685 0.506 5.840 13.406 -1.5189 -0.0559 1.5281 5371TIP3 OH272686 11.268 9.921 10.429 0.4778 0.2749 -0.0894 5371TIP3 H172687 11.359 9.894 10.420 -0.3283 -2.8432 0.1264 5371TIP3 H272688 11.219 9.840 10.442 -2.1248 1.9834 1.9161 5372TIP3 OH272689 10.337 4.312 10.841 0.3904 0.7845 0.2341 5372TIP3 H172690 10.266 4.281 10.896 -0.1163 2.6833 0.7296 5372TIP3 H272691 10.415 4.271 10.876 -0.5154 -2.2907 -1.0495 5373TIP3 OH272692 3.885 7.597 2.932 -0.3066 -0.1675 0.2373 5373TIP3 H172693 3.835 7.613 3.012 0.2957 -1.0557 0.7991 5373TIP3 H272694 3.947 7.670 2.929 0.0670 -0.4427 0.9090 5374TIP3 OH272695 10.844 2.230 8.883 0.0381 0.2220 -0.2412 5374TIP3 H172696 10.927 2.233 8.929 -0.4510 1.6610 0.5969 5374TIP3 H272697 10.801 2.313 8.905 -0.2763 0.9464 -3.1858 5375TIP3 OH272698 3.666 6.916 10.063 0.1413 -0.2558 -0.3249 5375TIP3 H172699 3.694 6.939 9.975 1.2444 0.1735 0.1157 5375TIP3 H272700 3.584 6.869 10.051 -0.7323 1.4658 -1.4592 5376TIP3 OH272701 5.010 3.461 9.287 -0.0593 -0.4346 0.2132 5376TIP3 H172702 4.954 3.500 9.220 0.0710 0.8242 0.7850 5376TIP3 H272703 5.090 3.435 9.241 -0.1815 -0.0718 -0.2085 5377TIP3 OH272704 10.495 6.258 10.519 -0.2359 0.2239 -0.5852 5377TIP3 H172705 10.581 6.291 10.495 0.6107 -1.6756 -0.3754 5377TIP3 H272706 10.506 6.226 10.609 -1.6725 1.5887 0.1243 5378TIP3 OH272707 10.444 10.787 9.801 -0.4308 -0.5371 0.0434 5378TIP3 H172708 10.505 10.755 9.735 -0.1300 -1.5334 0.7861 5378TIP3 H272709 10.452 10.883 9.797 0.6911 -0.6391 -0.3147 5379TIP3 OH272710 0.817 11.158 2.797 -0.0022 0.4059 -0.5700 5379TIP3 H172711 0.879 11.090 2.771 0.5063 1.3670 -1.9778 5379TIP3 H272712 0.732 11.116 2.791 0.3454 -0.2809 -0.8369 5380TIP3 OH272713 3.167 10.419 9.821 -0.2741 -0.5740 -0.6426 5380TIP3 H172714 3.199 10.453 9.738 0.2498 -1.4289 -0.7967 5380TIP3 H272715 3.173 10.494 9.881 -0.5357 0.0109 -1.3242 5381TIP3 OH272716 1.695 6.483 4.302 0.3677 -0.5995 -0.1348 5381TIP3 H172717 1.766 6.438 4.255 1.5817 -0.1265 1.1685 5381TIP3 H272718 1.634 6.510 4.233 1.8110 -0.4057 -1.3941 5382TIP3 OH272719 8.803 4.924 10.288 0.1615 0.3345 0.8953 5382TIP3 H172720 8.822 5.014 10.262 1.0870 -0.0429 0.2147 5382TIP3 H272721 8.843 4.915 10.375 0.5502 0.4207 0.7259 5383TIP3 OH272722 2.944 3.781 9.019 -0.3536 0.3136 0.2071 5383TIP3 H172723 2.930 3.875 9.029 1.6288 0.3893 3.3080 5383TIP3 H272724 3.037 3.768 9.035 0.0428 -1.9613 -2.9281 5384TIP3 OH272725 7.685 10.907 8.445 0.0760 0.3140 0.2147 5384TIP3 H172726 7.672 10.998 8.418 -0.1800 0.0097 -0.7253 5384TIP3 H272727 7.779 10.900 8.460 -0.0705 1.0875 1.6772 5385TIP3 OH272728 3.362 6.360 11.291 -0.3346 -0.1546 -0.5059 5385TIP3 H172729 3.334 6.416 11.219 0.4134 1.1374 0.1685 5385TIP3 H272730 3.450 6.392 11.313 0.4426 -2.1234 -0.6095 5386TIP3 OH272731 2.376 3.638 9.196 -0.6655 -0.3414 -0.1702 5386TIP3 H172732 2.448 3.584 9.228 -0.1010 0.7539 0.4453 5386TIP3 H272733 2.410 3.678 9.116 -0.3820 0.5838 0.3986 5387TIP3 OH272734 7.211 2.123 12.464 0.0554 0.1392 -0.0873 5387TIP3 H172735 7.230 2.029 12.459 -3.0921 -0.6282 0.6351 5387TIP3 H272736 7.181 2.145 12.376 -0.9732 0.0023 0.2187 5388TIP3 OH272737 5.652 2.966 3.527 -0.2648 0.2748 -0.3119 5388TIP3 H172738 5.637 3.037 3.465 1.0595 0.6468 -0.2301 5388TIP3 H272739 5.698 3.007 3.600 0.4651 -0.6556 -0.2412 5389TIP3 OH272740 9.118 8.184 11.177 -0.3049 -0.0304 -0.5432 5389TIP3 H172741 9.069 8.247 11.124 1.5422 0.2638 -1.9919 5389TIP3 H272742 9.110 8.102 11.130 1.5962 0.2963 -1.5191 5390TIP3 OH272743 9.905 10.314 1.259 0.4668 -0.1829 0.1505 5390TIP3 H172744 9.916 10.232 1.307 -0.1340 -0.6101 -0.4261 5390TIP3 H272745 9.973 10.311 1.191 -0.2360 -0.7052 -0.5406 5391TIP3 OH272746 0.653 2.839 9.334 0.4634 -0.2244 -0.0956 5391TIP3 H172747 0.741 2.817 9.303 0.4457 -2.5357 1.2519 5391TIP3 H272748 0.660 2.835 9.430 -0.4252 2.6418 0.1910 5392TIP3 OH272749 2.494 4.938 9.503 -0.1901 0.1527 0.1703 5392TIP3 H172750 2.558 4.890 9.556 0.5867 1.0264 0.0439 5392TIP3 H272751 2.422 4.876 9.491 1.0017 -1.1710 -0.4371 5393TIP3 OH272752 5.971 3.248 10.458 -0.3415 0.1418 -0.0068 5393TIP3 H172753 5.939 3.169 10.415 1.6360 -0.6157 -0.1783 5393TIP3 H272754 5.914 3.317 10.425 -1.1313 -0.9707 -1.0737 5394TIP3 OH272755 9.733 9.547 9.370 0.0271 -0.1391 -0.2601 5394TIP3 H172756 9.653 9.499 9.390 0.1274 -0.3497 -0.3561 5394TIP3 H272757 9.803 9.489 9.398 0.1398 0.2232 0.2166 5395TIP3 OH272758 5.990 3.504 2.837 -0.1572 -0.0646 0.6887 5395TIP3 H172759 6.036 3.422 2.821 1.1835 0.5273 1.3621 5395TIP3 H272760 5.912 3.478 2.888 -1.1670 -1.1901 -1.2973 5396TIP3 OH272761 8.637 5.024 11.159 0.1037 -0.7745 -0.3045 5396TIP3 H172762 8.609 4.951 11.103 -0.3813 -0.4710 -0.4583 5396TIP3 H272763 8.578 5.095 11.137 -0.2070 -0.7022 0.7235 5397TIP3 OH272764 9.151 7.713 10.176 -0.1206 -0.2103 0.4046 5397TIP3 H172765 9.232 7.751 10.143 -1.4329 1.1070 -1.5120 5397TIP3 H272766 9.123 7.772 10.246 0.5491 -0.6944 1.1035 5398TIP3 OH272767 7.254 5.762 11.634 0.2414 0.5823 0.0070 5398TIP3 H172768 7.202 5.841 11.647 2.8849 2.6605 -1.1356 5398TIP3 H272769 7.330 5.773 11.691 0.7932 -1.0380 -0.3628 5399TIP3 OH272770 10.374 1.020 13.377 0.0675 0.0010 -0.8058 5399TIP3 H172771 10.355 0.954 13.311 0.5984 -1.7292 0.6921 5399TIP3 H272772 10.310 1.089 13.361 0.4302 -0.1660 -3.3411 5400TIP3 OH272773 9.186 6.142 8.616 0.8157 0.3703 -0.1000 5400TIP3 H172774 9.102 6.177 8.646 1.5399 0.8413 1.5159 5400TIP3 H272775 9.173 6.123 8.523 -0.6712 1.6771 -0.2010 5401TIP3 OH272776 11.489 8.268 11.233 -0.3216 0.2825 -0.5178 5401TIP3 H172777 11.583 8.250 11.241 -0.4532 -0.3683 -0.3493 5401TIP3 H272778 11.450 8.182 11.216 -0.9858 0.4062 0.3247 5402TIP3 OH272779 7.194 0.722 12.403 0.0056 0.0831 -0.4928 5402TIP3 H172780 7.241 0.723 12.486 -0.1685 0.4249 -0.3945 5402TIP3 H272781 7.223 0.642 12.360 -1.3518 -1.0923 0.7043 5403TIP3 OH272782 3.245 5.121 12.749 -0.3639 -0.1515 -0.0406 5403TIP3 H172783 3.262 5.035 12.711 -0.3998 -0.0420 -0.3043 5403TIP3 H272784 3.167 5.152 12.702 0.7027 0.8080 -1.2288 5404TIP3 OH272785 7.876 7.420 2.396 -0.5164 0.4844 -0.1149 5404TIP3 H172786 7.847 7.338 2.357 -1.1440 0.2518 0.8168 5404TIP3 H272787 7.942 7.394 2.460 -2.0096 0.4919 1.4961 5405TIP3 OH272788 1.605 9.549 9.848 0.3512 0.0759 0.9614 5405TIP3 H172789 1.678 9.492 9.871 1.9604 1.7566 0.2689 5405TIP3 H272790 1.569 9.510 9.767 0.8656 -0.4189 0.9644 5406TIP3 OH272791 9.597 7.677 10.249 -0.6671 -0.9473 -0.5340 5406TIP3 H172792 9.621 7.587 10.274 -0.7707 -1.0886 -0.9385 5406TIP3 H272793 9.650 7.732 10.307 -1.2835 -1.2634 0.3668 5407TIP3 OH272794 6.411 1.254 3.838 -0.6516 -0.5218 -0.3875 5407TIP3 H172795 6.436 1.307 3.913 -1.4348 0.3317 -0.7248 5407TIP3 H272796 6.339 1.199 3.870 0.5244 -1.8393 0.1255 5408TIP3 OH272797 9.383 8.427 9.928 0.0373 -0.0515 0.2737 5408TIP3 H172798 9.318 8.497 9.939 -0.2195 0.0030 -1.3644 5408TIP3 H272799 9.393 8.391 10.016 -2.1065 0.0351 0.6271 5409TIP3 OH272800 11.294 10.914 10.353 0.1128 0.5636 -0.2198 5409TIP3 H172801 11.369 10.911 10.413 0.8445 1.2454 -1.0744 5409TIP3 H272802 11.332 10.904 10.266 -1.0193 -1.2869 -0.5612 5410TIP3 OH272803 11.253 4.586 11.792 -0.1472 -0.6849 -0.3477 5410TIP3 H172804 11.337 4.615 11.758 -0.8278 1.7137 -0.1577 5410TIP3 H272805 11.275 4.540 11.873 0.9419 1.9858 1.0203 5411TIP3 OH272806 10.073 2.980 9.322 0.4462 -0.2411 -0.4635 5411TIP3 H172807 10.137 3.000 9.390 -0.4487 -0.0304 0.3416 5411TIP3 H272808 10.040 2.893 9.346 -0.5193 0.2175 -0.1085 5412TIP3 OH272809 10.863 8.062 2.508 -0.2822 0.2556 0.0907 5412TIP3 H172810 10.937 8.003 2.496 -0.2099 0.5320 -0.8633 5412TIP3 H272811 10.787 8.013 2.476 -0.4324 0.2005 0.5135 5413TIP3 OH272812 7.767 10.412 9.141 0.2075 -0.3437 0.1390 5413TIP3 H172813 7.701 10.343 9.131 -0.9232 0.8101 -0.8000 5413TIP3 H272814 7.728 10.473 9.203 -0.6902 1.4581 -2.0376 5414TIP3 OH272815 10.435 9.643 9.824 0.1298 0.2251 -0.1219 5414TIP3 H172816 10.391 9.558 9.814 -0.0897 0.0383 1.9677 5414TIP3 H272817 10.366 9.707 9.813 0.0548 0.0985 -0.4259 5415TIP3 OH272818 4.719 8.535 11.183 0.2105 0.1012 0.4432 5415TIP3 H172819 4.808 8.567 11.172 0.1960 -0.2044 -0.7165 5415TIP3 H272820 4.678 8.549 11.097 -0.6955 -0.2353 0.8109 5416TIP3 OH272821 4.251 7.218 12.085 -0.3478 0.2131 -0.0634 5416TIP3 H172822 4.233 7.306 12.054 -1.5515 0.6112 1.5970 5416TIP3 H272823 4.234 7.222 12.179 1.7635 -1.2424 0.4608 5417TIP3 OH272824 6.393 11.248 9.455 0.0611 -0.1960 -0.8316 5417TIP3 H172825 6.428 11.172 9.502 0.7058 -0.4510 -1.6896 5417TIP3 H272826 6.328 11.285 9.514 -1.6851 -2.5575 -1.1345 5418TIP3 OH272827 7.781 3.579 9.271 -0.0549 0.4324 0.6038 5418TIP3 H172828 7.768 3.667 9.237 -1.5020 0.6599 1.6859 5418TIP3 H272829 7.866 3.552 9.234 -0.4091 1.5695 -1.1840 5419TIP3 OH272830 11.222 6.878 9.022 -0.1924 0.5586 -0.3330 5419TIP3 H172831 11.156 6.809 9.016 0.3777 0.1068 -1.7736 5419TIP3 H272832 11.183 6.953 8.979 0.3840 0.1278 -1.6846 5420TIP3 OH272833 7.308 3.792 9.308 -0.1016 0.3857 -0.3050 5420TIP3 H172834 7.317 3.791 9.213 0.2714 -0.1460 -0.2651 5420TIP3 H272835 7.303 3.885 9.330 -0.3066 0.5099 -0.8535 5421TIP3 OH272836 2.864 3.414 10.458 0.4820 0.2341 -0.2842 5421TIP3 H172837 2.796 3.353 10.483 1.7962 -1.0932 0.2062 5421TIP3 H272838 2.881 3.465 10.538 2.0137 -1.4021 0.5052 5422TIP3 OH272839 5.022 7.833 13.361 -0.1907 -0.1374 0.0137 5422TIP3 H172840 4.956 7.887 13.407 0.3727 0.9529 -0.4188 5422TIP3 H272841 5.102 7.845 13.412 -0.0328 -0.4967 -0.1480 5423TIP3 OH272842 9.986 6.089 11.893 -0.7510 0.2744 0.0680 5423TIP3 H172843 10.046 6.129 11.830 -0.5597 0.0803 0.1294 5423TIP3 H272844 9.951 6.164 11.942 -1.0917 0.4502 -0.4334 5424TIP3 OH272845 1.437 10.711 13.467 -0.0242 0.5189 -0.1742 5424TIP3 H172846 1.468 10.704 13.376 -0.2213 -1.6335 -0.1214 5424TIP3 H272847 1.516 10.726 13.518 0.7655 -2.6143 -0.2937 5425TIP3 OH272848 11.358 10.559 10.307 -0.2897 -0.6726 -0.0751 5425TIP3 H172849 11.394 10.634 10.260 1.4673 -0.9919 0.6852 5425TIP3 H272850 11.333 10.594 10.393 -1.2864 -0.5852 -0.3834 5426TIP3 OH272851 7.007 0.460 10.312 -0.1464 -0.4111 0.5163 5426TIP3 H172852 6.983 0.515 10.386 -1.4726 -0.4497 0.1468 5426TIP3 H272853 7.077 0.404 10.345 1.1909 1.4372 0.9015 5427TIP3 OH272854 5.270 8.170 1.363 -0.3207 0.0935 -0.0101 5427TIP3 H172855 5.282 8.192 1.270 -2.6624 -0.6519 -0.5358 5427TIP3 H272856 5.309 8.083 1.373 -0.9931 -0.2738 -0.5484 5428TIP3 OH272857 9.116 7.106 8.441 -0.7357 0.3768 0.2195 5428TIP3 H172858 9.095 7.125 8.349 -2.0659 0.9779 0.6169 5428TIP3 H272859 9.070 7.023 8.458 -0.3527 0.1804 0.3046 5429TIP3 OH272860 5.876 5.542 3.121 -0.4330 0.5812 -0.4282 5429TIP3 H172861 5.931 5.467 3.098 -0.0725 1.5041 -2.9110 5429TIP3 H272862 5.787 5.515 3.098 -0.4482 0.5651 -0.3525 5430TIP3 OH272863 1.234 9.440 11.481 0.5838 -0.0586 -0.1188 5430TIP3 H172864 1.222 9.423 11.575 -0.0432 1.0680 0.0186 5430TIP3 H272865 1.270 9.529 11.477 -2.0069 1.0247 -1.0377 5431TIP3 OH272866 11.463 7.529 11.248 0.3855 0.0573 -0.4223 5431TIP3 H172867 11.474 7.454 11.190 1.5101 -0.0786 -0.0752 5431TIP3 H272868 11.540 7.526 11.305 -0.5856 0.2825 0.9604 5432TIP3 OH272869 0.399 8.694 9.126 -0.5008 0.3282 0.6228 5432TIP3 H172870 0.487 8.677 9.094 -0.6119 0.3972 0.2734 5432TIP3 H272871 0.342 8.664 9.055 -0.8167 -1.2825 1.5185 5433TIP3 OH272872 9.743 6.244 3.103 -0.3798 0.0264 0.1561 5433TIP3 H172873 9.722 6.337 3.104 -0.6689 -0.0207 1.5030 5433TIP3 H272874 9.699 6.209 3.181 -0.1672 -1.2090 -0.2500 5434TIP3 OH272875 5.682 3.893 9.814 -0.5658 0.2518 -0.1421 5434TIP3 H172876 5.622 3.831 9.854 1.1142 -0.6169 1.2144 5434TIP3 H272877 5.675 3.971 9.869 -1.6346 0.7718 -0.9903 5435TIP3 OH272878 4.045 1.941 0.516 -0.0166 0.3394 -0.5615 5435TIP3 H172879 4.084 1.963 0.601 0.8831 0.7374 -1.0671 5435TIP3 H272880 4.100 1.985 0.452 -0.8550 0.2709 -1.3466 5436TIP3 OH272881 8.273 4.848 1.308 -0.2844 -0.1654 0.0059 5436TIP3 H172882 8.183 4.816 1.299 0.2031 -1.9369 0.8314 5436TIP3 H272883 8.269 4.913 1.378 -0.5885 -2.1173 1.9250 5437TIP3 OH272884 1.347 2.252 4.628 -0.6658 0.0521 -0.1973 5437TIP3 H172885 1.418 2.315 4.641 -0.9706 0.4991 -0.6757 5437TIP3 H272886 1.268 2.300 4.653 -0.7207 -0.7531 1.2932 5438TIP3 OH272887 4.413 5.493 9.440 -0.4348 -0.2708 -0.0391 5438TIP3 H172888 4.466 5.544 9.501 -0.2601 -0.3273 -0.1431 5438TIP3 H272889 4.423 5.403 9.469 2.3961 -0.7631 -2.1195 5439TIP3 OH272890 0.715 8.286 13.509 0.5095 -0.3616 0.2999 5439TIP3 H172891 0.640 8.341 13.529 1.0565 0.8914 -0.9233 5439TIP3 H272892 0.780 8.308 13.577 0.4744 -0.0191 0.2204 5440TIP3 OH272893 1.225 9.463 8.669 0.4745 0.6214 0.0820 5440TIP3 H172894 1.203 9.548 8.631 0.3316 0.3484 -0.4506 5440TIP3 H272895 1.143 9.413 8.664 0.8999 0.0011 -0.8257 5441TIP3 OH272896 0.424 4.888 12.414 -0.8111 0.1022 -0.0349 5441TIP3 H172897 0.451 4.829 12.344 0.3065 0.6051 -0.0356 5441TIP3 H272898 0.358 4.838 12.463 -0.8566 -0.6324 -0.8313 5442TIP3 OH272899 7.783 8.903 8.927 0.2402 0.3236 0.1978 5442TIP3 H172900 7.823 8.816 8.937 -1.5366 -0.5671 -0.0302 5442TIP3 H272901 7.856 8.961 8.908 1.3068 -1.4155 -1.2745 5443TIP3 OH272902 6.170 0.740 1.649 0.1522 0.3739 0.3689 5443TIP3 H172903 6.213 0.684 1.714 1.3003 0.5611 -0.2088 5443TIP3 H272904 6.188 0.829 1.679 0.3934 0.4563 -0.0149 5444TIP3 OH272905 1.424 1.932 11.907 -0.9694 -0.4068 -0.2188 5444TIP3 H172906 1.504 1.944 11.958 0.7965 0.0597 -2.8759 5444TIP3 H272907 1.414 2.014 11.858 -2.3206 -0.9578 -0.9186 5445TIP3 OH272908 0.304 5.333 3.361 -0.0359 0.1472 0.2839 5445TIP3 H172909 0.220 5.373 3.338 -0.5371 -0.6852 0.6221 5445TIP3 H272910 0.338 5.298 3.279 0.0819 0.6533 0.1114 5446TIP3 OH272911 7.728 1.899 12.601 0.7240 -0.0903 0.4277 5446TIP3 H172912 7.760 1.988 12.607 2.3610 -0.5412 -0.9529 5446TIP3 H272913 7.741 1.874 12.510 -2.0134 -0.9484 0.1625 5447TIP3 OH272914 1.397 9.225 13.275 0.0290 0.5702 -0.2359 5447TIP3 H172915 1.382 9.170 13.198 -0.5169 1.0491 -0.4776 5447TIP3 H272916 1.436 9.166 13.339 0.6955 0.2065 -0.9520 5448TIP3 OH272917 5.529 6.795 10.856 0.4840 -0.2945 -0.1320 5448TIP3 H172918 5.582 6.718 10.834 0.5133 0.2346 -2.0927 5448TIP3 H272919 5.528 6.796 10.952 0.6215 -2.6218 -0.0383 5449TIP3 OH272920 7.496 2.466 12.389 0.4670 -0.2202 0.1688 5449TIP3 H172921 7.451 2.458 12.305 -0.3543 1.7126 0.3734 5449TIP3 H272922 7.581 2.424 12.375 0.5485 0.4992 -1.7858 5450TIP3 OH272923 10.891 0.468 3.633 -0.0511 0.0120 0.2609 5450TIP3 H172924 10.814 0.474 3.577 -0.2359 2.6610 0.6992 5450TIP3 H272925 10.965 0.488 3.575 0.2925 -1.7767 0.0128 5451TIP3 OH272926 6.707 7.167 11.003 -0.0732 0.1478 -0.0347 5451TIP3 H172927 6.659 7.217 10.938 -1.4698 -1.3213 -0.1932 5451TIP3 H272928 6.651 7.168 11.081 1.4325 1.6340 1.1411 5452TIP3 OH272929 5.090 9.682 10.387 -0.0569 0.1446 -0.2762 5452TIP3 H172930 5.032 9.758 10.382 0.2714 0.3869 -0.5417 5452TIP3 H272931 5.109 9.661 10.295 0.5745 0.3134 -0.1903 5453TIP3 OH272932 10.496 1.026 8.873 -0.0516 -0.0385 0.0216 5453TIP3 H172933 10.547 1.098 8.835 1.4823 -0.1845 1.6449 5453TIP3 H272934 10.438 1.069 8.936 -0.9644 0.0020 -0.8439 5454TIP3 OH272935 9.685 3.823 10.530 -0.0523 -0.2286 -0.1963 5454TIP3 H172936 9.763 3.877 10.539 -1.3971 1.8077 0.0422 5454TIP3 H272937 9.642 3.829 10.616 -0.7662 -0.8071 -0.5037 5455TIP3 OH272938 7.279 6.907 10.299 0.1480 -0.4705 0.2539 5455TIP3 H172939 7.357 6.858 10.326 -0.3002 -0.8436 0.9282 5455TIP3 H272940 7.301 6.998 10.316 0.5079 -0.5548 0.2558 5456TIP3 OH272941 10.200 4.539 8.157 0.0029 -0.4288 0.1969 5456TIP3 H172942 10.210 4.443 8.155 0.9226 -0.3375 -1.1975 5456TIP3 H272943 10.176 4.562 8.067 1.5005 0.7998 0.0758 5457TIP3 OH272944 9.557 0.484 9.293 -0.0965 -0.4660 0.9138 5457TIP3 H172945 9.481 0.437 9.328 -1.9093 0.4219 -1.5467 5457TIP3 H272946 9.582 0.544 9.364 -3.5078 1.1926 0.9139 5458TIP3 OH272947 11.198 6.983 9.290 -0.3421 0.7838 0.3859 5458TIP3 H172948 11.248 7.041 9.233 -1.3567 -0.1810 -1.5825 5458TIP3 H272949 11.245 6.900 9.286 -0.7344 0.5556 0.5049 5459TIP3 OH272950 7.002 2.056 9.894 0.7428 0.6607 -0.3953 5459TIP3 H172951 7.029 1.964 9.892 -0.4056 0.2425 1.5150 5459TIP3 H272952 6.959 2.069 9.809 0.6387 -0.6593 -0.5789 5460TIP3 OH272953 11.520 4.911 10.534 0.1133 -0.3326 0.3903 5460TIP3 H172954 11.534 4.990 10.482 -1.2855 -1.9317 -2.7368 5460TIP3 H272955 11.434 4.880 10.507 -0.0918 -2.0667 2.7445 5461TIP3 OH272956 1.319 9.195 11.163 0.0566 0.1687 -0.6360 5461TIP3 H172957 1.306 9.167 11.254 1.1577 2.5760 0.3483 5461TIP3 H272958 1.280 9.282 11.160 0.2454 0.2147 -2.4437 5462TIP3 OH272959 9.024 2.327 1.682 0.0188 0.1534 -0.7765 5462TIP3 H172960 9.071 2.288 1.608 -1.0589 -2.7105 -0.0940 5462TIP3 H272961 8.932 2.315 1.661 -0.3598 1.5669 -0.0590 5463TIP3 OH272962 11.285 7.024 9.706 0.2135 0.1928 0.1479 5463TIP3 H172963 11.242 7.031 9.621 1.4940 1.4298 -0.4332 5463TIP3 H272964 11.375 7.050 9.690 1.0600 -1.6923 1.4688 5464TIP3 OH272965 11.588 3.679 9.965 0.4133 -0.3920 -0.0145 5464TIP3 H172966 11.543 3.747 9.914 1.4177 0.2776 -0.0319 5464TIP3 H272967 11.670 3.664 9.918 1.6380 0.6650 1.6751 5465TIP3 OH272968 7.553 6.651 9.992 0.1551 0.0544 -0.3264 5465TIP3 H172969 7.537 6.733 10.039 -1.9238 -0.1929 -0.4794 5465TIP3 H272970 7.621 6.673 9.928 -0.7818 1.8616 -0.7887 5466TIP3 OH272971 7.894 1.207 9.185 -0.4777 -0.0020 0.0211 5466TIP3 H172972 7.982 1.226 9.155 0.1655 0.0023 1.7766 5466TIP3 H272973 7.848 1.174 9.108 1.7093 -2.1678 -0.4620 5467TIP3 OH272974 10.898 5.636 10.267 -0.1496 0.8842 0.1584 5467TIP3 H172975 10.877 5.581 10.343 0.7060 1.0882 0.5539 5467TIP3 H272976 10.991 5.656 10.277 -0.0296 0.9263 -0.9441 5468TIP3 OH272977 1.849 1.561 12.670 -0.7738 -0.1445 0.1943 5468TIP3 H172978 1.757 1.542 12.650 -0.8906 -0.0469 0.6430 5468TIP3 H272979 1.889 1.474 12.675 -0.9004 -0.1989 0.2867 5469TIP3 OH272980 8.045 1.828 9.245 -0.7555 0.4499 0.3079 5469TIP3 H172981 8.139 1.818 9.233 -0.6327 0.0461 1.4839 5469TIP3 H272982 8.010 1.740 9.232 -0.8038 0.3314 1.1774 5470TIP3 OH272983 8.213 4.942 11.622 -0.8794 -0.1320 0.2827 5470TIP3 H172984 8.308 4.943 11.636 -1.0831 0.6607 1.7894 5470TIP3 H272985 8.192 5.032 11.596 -1.1553 -0.4689 -0.7309 5471TIP3 OH272986 6.250 6.659 10.532 -0.2738 0.4091 -0.3553 5471TIP3 H172987 6.258 6.565 10.548 -0.4152 0.6331 1.1746 5471TIP3 H272988 6.167 6.668 10.485 -0.1015 -0.2608 -0.7925 5472TIP3 OH272989 8.887 5.238 11.384 0.4905 -0.1101 0.5841 5472TIP3 H172990 8.859 5.151 11.413 -1.6102 -0.2627 -1.5743 5472TIP3 H272991 8.942 5.222 11.308 -0.1173 0.4301 0.0131 5473TIP3 OH272992 6.264 1.904 11.146 -0.3326 0.8403 0.2231 5473TIP3 H172993 6.303 1.858 11.071 0.9721 0.3980 1.1449 5473TIP3 H272994 6.315 1.985 11.154 -0.8612 1.1754 0.2740 5474TIP3 OH272995 2.785 6.144 11.783 0.2757 -0.0679 0.0590 5474TIP3 H172996 2.791 6.105 11.696 1.5663 -0.3112 0.2294 5474TIP3 H272997 2.691 6.150 11.801 -0.0029 -0.1206 -1.2925 5475TIP3 OH272998 2.380 9.667 12.243 0.1593 0.2115 0.4394 5475TIP3 H172999 2.457 9.614 12.220 0.7325 1.3193 -0.2844 5475TIP3 H273000 2.413 9.732 12.304 -0.1620 0.8188 -0.0291 5476TIP3 OH273001 3.946 5.639 8.917 0.0728 -0.6989 -0.1108 5476TIP3 H173002 3.865 5.637 8.866 -0.0684 -0.8118 0.1204 5476TIP3 H273003 4.008 5.588 8.865 1.1795 2.4886 -2.3123 5477TIP3 OH273004 8.531 0.131 12.350 -0.8302 -0.1902 0.2165 5477TIP3 H173005 8.456 0.187 12.369 -0.1072 0.6160 0.7970 5477TIP3 H273006 8.556 0.153 12.261 -0.0277 1.0826 0.7221 5478TIP3 OH273007 8.205 1.823 12.062 0.2538 -0.3341 -0.1973 5478TIP3 H173008 8.150 1.794 12.136 1.8799 -1.8378 0.4784 5478TIP3 H273009 8.280 1.866 12.104 0.0874 0.8823 -1.0847 5479TIP3 OH273010 9.751 0.583 11.324 -0.0613 -0.5988 0.6906 5479TIP3 H173011 9.695 0.645 11.371 -0.3129 -0.3600 0.0790 5479TIP3 H273012 9.696 0.506 11.311 0.0984 -0.7720 1.0269 5480TIP3 OH273013 9.647 7.577 8.640 -0.1599 -0.8062 0.1145 5480TIP3 H173014 9.597 7.495 8.637 0.7826 -1.3862 -0.4019 5480TIP3 H273015 9.694 7.579 8.557 -0.7444 0.6481 -0.2054 5481TIP3 OH273016 4.575 11.236 0.702 -0.3131 -0.2931 -0.5543 5481TIP3 H173017 4.605 11.309 0.648 0.9698 -0.6317 -0.3333 5481TIP3 H273018 4.505 11.196 0.651 -0.5246 0.6314 -1.0167 5482TIP3 OH273019 0.319 7.891 10.980 -0.3070 -0.8141 -0.1127 5482TIP3 H173020 0.363 7.973 11.004 -0.9380 -0.5992 0.3408 5482TIP3 H273021 0.233 7.919 10.947 -0.0391 -1.2152 -1.1631 5483TIP3 OH273022 5.280 3.226 8.220 0.5915 0.5332 0.3144 5483TIP3 H173023 5.200 3.225 8.167 1.2983 -1.3655 -0.8207 5483TIP3 H273024 5.258 3.282 8.295 -2.4179 -1.2877 0.9797 5484TIP3 OH273025 0.066 2.200 13.202 0.2092 -0.1681 0.0644 5484TIP3 H173026 0.101 2.279 13.162 -1.9383 0.9637 0.2649 5484TIP3 H273027 0.061 2.137 13.130 1.5256 -0.0209 -0.1849 5485TIP3 OH273028 9.778 1.652 12.573 -0.2650 0.5292 -0.0246 5485TIP3 H173029 9.707 1.717 12.568 1.3032 2.3024 -0.4900 5485TIP3 H273030 9.817 1.653 12.486 1.7714 1.3356 0.8334 5486TIP3 OH273031 2.962 11.446 10.651 0.3421 -0.4765 0.8949 5486TIP3 H173032 2.935 11.404 10.569 -0.0945 -0.3098 0.9542 5486TIP3 H273033 3.026 11.512 10.624 -1.6943 1.3675 0.3943 5487TIP3 OH273034 4.975 4.637 10.422 -0.1835 -0.8833 -0.7115 5487TIP3 H173035 4.926 4.617 10.502 -0.3210 1.1100 -0.2592 5487TIP3 H273036 5.017 4.721 10.440 0.3691 -0.7481 -2.4809 5488TIP3 OH273037 10.325 9.402 9.964 0.0721 0.0281 -0.6317 5488TIP3 H173038 10.315 9.428 10.056 -0.7737 2.3631 -1.3073 5488TIP3 H273039 10.292 9.313 9.961 0.3903 -0.2147 1.3794 5489TIP3 OH273040 9.693 9.769 10.789 -0.7233 0.0674 -0.2454 5489TIP3 H173041 9.735 9.837 10.736 -0.3423 0.4273 0.5120 5489TIP3 H273042 9.617 9.742 10.736 -0.7622 0.9266 -0.6519 5490TIP3 OH273043 4.687 7.464 10.445 -0.1583 0.5986 -0.0692 5490TIP3 H173044 4.730 7.398 10.500 -1.7551 -0.5943 -0.1573 5490TIP3 H273045 4.709 7.547 10.486 0.7491 -0.0833 0.9030 5491TIP3 OH273046 11.533 8.065 10.360 0.4599 -0.8254 0.1664 5491TIP3 H173047 11.547 8.092 10.269 0.0261 -1.8234 -0.2127 5491TIP3 H273048 11.506 8.145 10.405 -1.1461 -0.6812 -0.9883 5492TIP3 OH273049 2.259 4.763 12.248 0.3053 -0.1189 0.3137 5492TIP3 H173050 2.167 4.768 12.274 0.4965 0.7387 0.8586 5492TIP3 H273051 2.260 4.704 12.173 -0.4418 -1.6259 1.4275 5493TIP3 OH273052 6.512 8.924 12.967 -0.1577 0.0652 -0.5926 5493TIP3 H173053 6.503 8.925 12.872 0.7665 -0.9560 -0.7044 5493TIP3 H273054 6.434 8.879 12.999 -1.2135 1.7169 -0.7483 5494TIP3 OH273055 8.623 2.338 12.070 -0.2390 -0.1265 -0.5325 5494TIP3 H173056 8.646 2.414 12.123 -0.0519 0.0686 -0.8898 5494TIP3 H273057 8.650 2.263 12.122 1.5044 0.1005 -1.0595 5495TIP3 OH273058 3.820 9.071 11.880 0.2056 -0.5750 0.0947 5495TIP3 H173059 3.813 9.146 11.821 -1.0353 -0.4303 0.3950 5495TIP3 H273060 3.914 9.052 11.884 0.7005 1.8141 1.0799 5496TIP3 OH273061 7.404 3.378 9.193 0.4514 -0.8251 -1.0887 5496TIP3 H173062 7.309 3.388 9.184 0.1308 0.0892 2.2463 5496TIP3 H273063 7.420 3.286 9.173 -1.1611 -1.0580 -1.4592 5497TIP3 OH273064 1.817 2.223 8.480 0.8170 -0.5053 0.1941 5497TIP3 H173065 1.743 2.269 8.520 1.2585 -0.0625 0.5066 5497TIP3 H273066 1.781 2.138 8.454 0.0891 -0.1202 -0.0619 5498TIP3 OH273067 10.745 7.924 2.814 -0.5815 -0.2404 -0.0486 5498TIP3 H173068 10.724 7.857 2.878 -0.4688 0.2323 0.4955 5498TIP3 H273069 10.819 7.972 2.852 0.8974 -1.2607 -1.4927 5499TIP3 OH273070 6.651 6.658 0.235 0.7021 -0.0870 -0.4315 5499TIP3 H173071 6.701 6.601 0.293 0.9255 -0.1125 -0.6463 5499TIP3 H273072 6.716 6.718 0.198 0.3822 0.6896 0.2414 5500TIP3 OH273073 1.716 9.501 12.535 -0.7415 -0.8629 -0.5616 5500TIP3 H173074 1.806 9.484 12.561 -1.3216 -3.6266 -0.1300 5500TIP3 H273075 1.719 9.589 12.496 1.6197 0.1682 1.6718 5501TIP3 OH273076 8.580 2.045 9.035 0.3654 0.3154 -0.3021 5501TIP3 H173077 8.634 2.008 8.965 0.8069 -0.7978 0.5893 5501TIP3 H273078 8.624 2.126 9.059 1.5014 -0.4343 0.2111 5502TIP3 OH273079 10.176 4.722 0.122 -0.0001 -0.6984 -0.6850 5502TIP3 H173080 10.133 4.643 0.155 1.0246 -0.6014 1.0112 5502TIP3 H273081 10.267 4.696 0.107 0.1745 -0.0356 -0.8121 5503TIP3 OH273082 0.909 1.959 11.545 0.6579 0.4799 0.6264 5503TIP3 H173083 0.878 1.878 11.504 1.8980 0.2284 0.1597 5503TIP3 H273084 0.922 1.936 11.637 0.9698 0.1483 0.5034 5504TIP3 OH273085 10.372 6.339 9.696 -0.2759 -0.1671 0.7454 5504TIP3 H173086 10.412 6.414 9.651 -0.0883 -0.8610 -0.2785 5504TIP3 H273087 10.381 6.359 9.789 0.6939 0.5973 0.5014 5505TIP3 OH273088 11.083 4.678 9.396 0.1905 0.0593 -0.2530 5505TIP3 H173089 11.173 4.713 9.394 0.5135 -0.7618 -0.3595 5505TIP3 H273090 11.091 4.590 9.360 -0.7510 0.1590 -0.7335 5506TIP3 OH273091 3.223 1.249 11.333 0.2730 0.1550 -0.2112 5506TIP3 H173092 3.142 1.200 11.346 -1.3024 2.7221 0.4255 5506TIP3 H273093 3.272 1.237 11.413 0.0319 -0.5636 -0.1664 5507TIP3 OH273094 11.132 3.829 0.903 -0.1824 0.1683 0.1203 5507TIP3 H173095 11.145 3.822 0.808 -1.0113 -2.2318 0.1060 5507TIP3 H273096 11.054 3.775 0.920 0.6502 -0.4492 2.2898 5508TIP3 OH273097 6.481 4.615 1.147 -0.2699 -0.0052 -0.5966 5508TIP3 H173098 6.435 4.536 1.174 0.8373 -0.8150 -0.9836 5508TIP3 H273099 6.544 4.631 1.217 -0.4771 0.5262 -0.5312 5509TIP3 OH273100 7.969 2.166 11.328 0.1912 0.1657 -0.0657 5509TIP3 H173101 8.061 2.193 11.334 -0.4011 2.2615 0.1415 5509TIP3 H273102 7.922 2.245 11.302 -1.5812 -0.8468 -0.0635 5510TIP3 OH273103 6.800 9.417 0.455 0.1506 0.6537 -0.0931 5510TIP3 H173104 6.821 9.500 0.412 -2.1003 0.7973 -1.1018 5510TIP3 H273105 6.707 9.424 0.476 0.3716 -0.8561 1.6525 5511TIP3 OH273106 9.173 0.893 12.398 0.2916 -0.2769 0.2618 5511TIP3 H173107 9.200 0.904 12.489 1.1646 -2.0912 0.2751 5511TIP3 H273108 9.238 0.832 12.362 -1.5409 -1.6903 -0.8268 5512TIP3 OH273109 11.076 6.580 11.941 -0.1446 -0.0485 0.0591 5512TIP3 H173110 11.136 6.519 11.898 0.4779 1.2933 -1.0658 5512TIP3 H273111 11.049 6.640 11.871 -0.8524 0.8747 1.0910 5513TIP3 OH273112 11.553 0.424 9.858 0.9241 -0.0233 0.0712 5513TIP3 H173113 11.570 0.485 9.930 -1.1071 -1.2890 1.7373 5513TIP3 H273114 11.569 0.475 9.779 3.2503 1.4219 1.3809 5514TIP3 OH273115 3.726 1.359 1.592 -0.1513 0.0621 0.2684 5514TIP3 H173116 3.634 1.332 1.585 -0.5012 1.0670 0.8328 5514TIP3 H273117 3.772 1.303 1.530 -1.3762 0.5731 -1.1539 5515TIP3 OH273118 4.159 6.362 13.408 0.2773 -0.2096 0.4751 5515TIP3 H173119 4.126 6.450 13.421 -0.4248 -0.6209 1.7006 5515TIP3 H273120 4.230 6.371 13.345 0.1043 1.2009 0.4666 5516TIP3 OH273121 0.262 6.383 1.336 0.0093 -0.0685 0.3123 5516TIP3 H173122 0.263 6.466 1.288 -0.2536 0.3671 1.0559 5516TIP3 H273123 0.240 6.317 1.270 0.6518 0.3905 -0.3732 5517TIP3 OH273124 2.278 2.891 0.022 -0.4486 0.6575 0.0873 5517TIP3 H173125 2.223 2.816 0.048 -0.7657 0.6419 -0.6268 5517TIP3 H273126 2.337 2.903 0.097 -1.6572 0.9062 1.0320 5518TIP3 OH273127 9.040 8.802 9.449 -0.4881 -0.2486 -0.0952 5518TIP3 H173128 9.048 8.733 9.515 2.6402 -0.1997 -0.2403 5518TIP3 H273129 8.946 8.813 9.436 -1.1251 -3.0529 1.3981 5519TIP3 OH273130 6.819 4.804 12.749 0.5805 -0.2183 0.4191 5519TIP3 H173131 6.813 4.745 12.674 2.9028 1.0179 -0.8360 5519TIP3 H273132 6.904 4.785 12.788 -0.1602 -0.1238 2.1748 5520TIP3 OH273133 5.840 7.044 11.087 -0.2109 -0.0933 -0.1257 5520TIP3 H173134 5.899 7.058 11.012 -1.0271 -0.1927 -0.7972 5520TIP3 H273135 5.896 7.057 11.164 0.4891 0.6903 -0.7436 5521TIP3 OH273136 10.230 7.925 3.331 -0.1194 -0.1217 -0.5298 5521TIP3 H173137 10.323 7.936 3.351 0.1397 -3.0053 0.3380 5521TIP3 H273138 10.185 7.977 3.397 0.9043 -2.6662 2.4331 5522TIP3 OH273139 0.738 6.568 1.197 -0.6922 0.3014 0.1505 5522TIP3 H173140 0.759 6.497 1.137 2.4277 0.6592 0.6514 5522TIP3 H273141 0.674 6.621 1.150 0.3576 -0.3641 -2.1584 5523TIP3 OH273142 10.394 9.629 9.051 0.0012 -0.4998 -0.6796 5523TIP3 H173143 10.479 9.633 9.007 0.1868 -1.8400 -0.4699 5523TIP3 H273144 10.409 9.670 9.136 0.2287 -0.0126 -0.9498 5524TIP3 OH273145 4.023 6.995 10.565 -0.5934 -0.6879 -0.1384 5524TIP3 H173146 4.039 6.903 10.542 1.5198 -0.1612 -0.9987 5524TIP3 H273147 4.106 7.038 10.548 -1.5897 1.4370 0.1397 5525TIP3 OH273148 6.401 6.726 0.788 -0.1548 -0.4761 0.1244 5525TIP3 H173149 6.475 6.683 0.745 0.4923 -0.1813 0.9372 5525TIP3 H273150 6.376 6.665 0.858 -1.3249 -1.0418 -0.7378 5526TIP3 OH273151 7.606 10.089 9.840 -0.0752 -0.0622 -0.7160 5526TIP3 H173152 7.699 10.091 9.863 -0.9129 0.1579 3.5295 5526TIP3 H273153 7.587 9.996 9.827 0.4843 -0.2921 -0.0113 5527TIP3 OH273154 8.303 3.768 10.977 -0.0711 0.0745 0.4562 5527TIP3 H173155 8.236 3.834 10.961 -0.2224 -0.5541 -1.9407 5527TIP3 H273156 8.385 3.809 10.948 0.0355 -0.3475 0.1550 5528TIP3 OH273157 6.737 8.048 10.819 0.2816 -0.2546 -0.2014 5528TIP3 H173158 6.714 7.956 10.827 0.4804 -0.4139 -1.3104 5528TIP3 H273159 6.663 8.094 10.860 -0.7512 -0.8573 -1.3031 5529TIP3 OH273160 8.448 10.721 10.615 -0.0236 0.2847 0.5549 5529TIP3 H173161 8.377 10.784 10.603 0.2920 0.4087 -0.8197 5529TIP3 H273162 8.437 10.659 10.543 1.1616 0.2076 0.4178 5530TIP3 OH273163 11.602 7.833 11.897 0.2879 -0.2439 -0.2088 5530TIP3 H173164 11.576 7.749 11.859 0.3116 -0.7107 0.7612 5530TIP3 H273165 11.676 7.812 11.953 0.6668 0.5337 -0.4089 5531TIP3 OH273166 0.085 4.013 11.264 -0.3991 -0.3822 -0.1368 5531TIP3 H173167 0.134 4.035 11.185 0.5069 -0.5059 0.3790 5531TIP3 H273168 0.098 4.088 11.322 2.3477 -1.9401 1.4624 5532TIP3 OH273169 0.500 11.357 11.587 0.2250 0.0376 1.1165 5532TIP3 H173170 0.505 11.262 11.580 0.4816 0.1167 0.1595 5532TIP3 H273171 0.581 11.388 11.546 0.2301 0.6689 1.5800 5533TIP3 OH273172 8.547 4.044 1.080 -0.1631 -0.1016 0.0695 5533TIP3 H173173 8.541 4.126 1.030 0.6028 -0.2301 -0.2489 5533TIP3 H273174 8.641 4.029 1.090 -0.1428 -2.5784 -2.6131 5534TIP3 OH273175 0.005 3.429 12.343 0.1233 0.1627 -0.4920 5534TIP3 H173176 -0.007 3.524 12.337 0.5375 0.1728 -1.3698 5534TIP3 H273177 0.059 3.417 12.420 0.0356 0.6429 -0.3500 5535TIP3 OH273178 2.524 9.316 9.188 -0.6971 -0.0256 -0.0037 5535TIP3 H173179 2.517 9.332 9.094 -1.1019 0.8510 0.1689 5535TIP3 H273180 2.616 9.293 9.202 -1.3231 -3.8815 -1.1378 5536TIP3 OH273181 9.770 8.306 10.462 -0.5196 0.3752 -0.1298 5536TIP3 H173182 9.752 8.272 10.549 0.5525 1.6354 0.6214 5536TIP3 H273183 9.749 8.234 10.403 2.2343 -1.8545 1.3886 5537TIP3 OH273184 10.318 8.287 13.041 0.1581 -0.5796 -0.2263 5537TIP3 H173185 10.339 8.301 13.133 -0.0820 -1.7872 0.0317 5537TIP3 H273186 10.359 8.360 12.995 0.3858 -0.0354 0.8238 5538TIP3 OH273187 7.430 4.119 9.976 0.0320 0.0659 0.6106 5538TIP3 H173188 7.482 4.184 9.929 -0.6720 -0.0080 -0.3029 5538TIP3 H273189 7.340 4.136 9.948 -0.4250 0.0899 2.0290 5539TIP3 OH273190 4.285 4.026 10.234 0.5548 -0.2566 0.1349 5539TIP3 H173191 4.212 4.000 10.177 -0.2605 -0.3610 1.1920 5539TIP3 H273192 4.316 3.945 10.273 -0.0210 -0.0271 1.1249 5540TIP3 OH273193 9.545 3.856 8.179 0.2851 -0.3048 -0.2610 5540TIP3 H173194 9.638 3.881 8.173 0.4156 -0.4208 1.0536 5540TIP3 H273195 9.540 3.801 8.257 -1.5730 2.8704 2.0946 5541TIP3 OH273196 5.992 6.811 0.763 0.0709 -0.2241 0.4565 5541TIP3 H173197 5.905 6.850 0.765 -1.1086 -2.3445 -2.6116 5541TIP3 H273198 5.984 6.731 0.815 0.5150 0.0549 0.9743 5542TIP3 OH273199 10.612 5.707 9.655 -0.0782 -0.0848 0.3123 5542TIP3 H173200 10.669 5.639 9.690 1.3746 0.7764 -0.2583 5542TIP3 H273201 10.655 5.789 9.680 -1.4126 0.6136 0.3824 5543TIP3 OH273202 6.822 9.401 12.663 -0.3501 -0.1039 -0.3606 5543TIP3 H173203 6.753 9.351 12.708 -0.3894 -0.3981 -0.7431 5543TIP3 H273204 6.887 9.418 12.731 -1.0607 0.6706 0.1446 5544TIP3 OH273205 1.534 1.824 12.486 -1.0081 -0.3120 -0.1171 5544TIP3 H173206 1.621 1.851 12.458 -0.5190 0.3025 1.8768 5544TIP3 H273207 1.484 1.905 12.494 -1.3121 -0.5276 0.2119 5545TIP3 OH273208 0.385 5.788 8.172 -0.1413 0.2725 0.3260 5545TIP3 H173209 0.366 5.843 8.249 -0.9324 0.6842 -0.1569 5545TIP3 H273210 0.324 5.819 8.105 1.3308 0.7250 -0.8618 5546TIP3 OH273211 3.289 7.172 11.265 -0.2140 -0.2169 -0.0270 5546TIP3 H173212 3.321 7.232 11.197 0.7477 -0.9098 -0.2047 5546TIP3 H273213 3.347 7.097 11.260 -2.3758 -1.9472 -0.9390 5547TIP3 OH273214 8.223 7.221 9.617 0.2759 0.3795 -0.1045 5547TIP3 H173215 8.234 7.238 9.710 1.2313 -2.0171 0.2832 5547TIP3 H273216 8.301 7.170 9.592 -0.8385 -0.6081 -1.7826 5548TIP3 OH273217 11.606 2.777 13.170 0.2878 0.1789 0.0412 5548TIP3 H173218 11.575 2.693 13.136 0.9200 0.2538 -0.7737 5548TIP3 H273219 11.574 2.780 13.260 -0.4442 -0.5640 -0.1783 5549TIP3 OH273220 7.612 6.078 10.587 0.2048 0.3109 0.3699 5549TIP3 H173221 7.549 6.070 10.515 0.5343 -1.4259 0.2422 5549TIP3 H273222 7.568 6.038 10.662 0.3503 1.0002 0.8352 5550TIP3 OH273223 2.269 6.828 11.189 -0.1055 -0.0556 0.6994 5550TIP3 H173224 2.312 6.748 11.160 -0.4241 0.0520 -0.0742 5550TIP3 H273225 2.176 6.807 11.190 -0.2233 0.4140 0.1379 5551TIP3 OH273226 0.989 3.686 10.691 -0.1344 0.2914 0.6255 5551TIP3 H173227 0.969 3.594 10.679 -0.0684 0.3226 0.2671 5551TIP3 H273228 0.986 3.699 10.786 -0.8155 0.0796 0.6333 5552TIP3 OH273229 0.466 4.852 9.044 0.2916 -0.6243 0.1415 5552TIP3 H173230 0.526 4.906 9.096 -1.3490 0.0302 1.4283 5552TIP3 H273231 0.485 4.876 8.953 0.5904 1.0558 0.6207 5553TIP3 OH273232 6.447 4.682 10.390 0.6025 0.4687 0.6643 5553TIP3 H173233 6.410 4.695 10.477 -1.5932 -0.3518 -0.0653 5553TIP3 H273234 6.484 4.594 10.393 0.1996 0.2941 0.7011 5554TIP3 OH273235 3.552 10.800 1.235 -0.3869 0.4637 -0.3713 5554TIP3 H173236 3.614 10.842 1.176 1.0889 -0.1061 0.7088 5554TIP3 H273237 3.589 10.713 1.250 -0.7630 0.5595 1.3101 5555TIP3 OH273238 3.574 2.241 11.036 0.5760 0.4060 0.4414 5555TIP3 H173239 3.620 2.325 11.033 1.3457 -0.0179 -1.1969 5555TIP3 H273240 3.546 2.232 11.127 0.0307 2.6471 0.5555 5556TIP3 OH273241 0.410 0.894 8.846 -0.1344 -0.2484 -0.0457 5556TIP3 H173242 0.464 0.816 8.834 1.4288 0.7987 -0.1822 5556TIP3 H273243 0.449 0.939 8.921 -1.4911 0.0310 0.5271 5557TIP3 OH273244 6.985 5.453 11.420 -0.1310 -0.3093 -0.0992 5557TIP3 H173245 7.050 5.486 11.482 -0.1856 0.6203 -0.5107 5557TIP3 H273246 6.970 5.527 11.360 -0.6806 -0.9113 -0.7225 5558TIP3 OH273247 10.856 10.850 9.497 -0.0429 -0.4945 0.4696 5558TIP3 H173248 10.902 10.932 9.511 -2.0103 1.0692 -1.5376 5558TIP3 H273249 10.802 10.838 9.575 0.5959 -0.1683 0.9742 5559TIP3 OH273250 1.946 10.144 10.603 0.4060 -0.0707 -0.4199 5559TIP3 H173251 1.935 10.187 10.518 0.3189 -1.5458 -1.1835 5559TIP3 H273252 2.040 10.149 10.621 0.4476 0.0907 -0.6775 5560TIP3 OH273253 8.521 2.255 8.062 -0.0696 -0.1642 0.4019 5560TIP3 H173254 8.574 2.177 8.047 0.6654 0.2173 0.9038 5560TIP3 H273255 8.569 2.325 8.017 -0.1965 0.1709 0.7836 5561TIP3 OH273256 1.340 7.353 12.582 0.2212 0.3169 -0.3605 5561TIP3 H173257 1.417 7.311 12.619 1.4027 3.8441 1.6238 5561TIP3 H273258 1.282 7.367 12.657 -1.8501 -1.0630 -1.6011 5562TIP3 OH273259 4.072 6.530 1.772 -0.1976 -0.0183 -0.2030 5562TIP3 H173260 4.158 6.550 1.735 -0.3277 0.9494 -0.0098 5562TIP3 H273261 4.076 6.437 1.792 0.8645 0.0400 -0.0701 5563TIP3 OH273262 2.367 10.003 10.104 0.6447 -0.8764 -0.0184 5563TIP3 H173263 2.341 10.078 10.158 0.9166 2.0163 -3.5228 5563TIP3 H273264 2.461 9.995 10.117 0.6004 -0.6882 0.4519 5564TIP3 OH273265 8.716 6.900 11.795 -0.4663 -0.8862 0.1947 5564TIP3 H173266 8.652 6.837 11.762 -0.5781 -0.1787 -0.9955 5564TIP3 H273267 8.745 6.948 11.717 1.0248 -0.7476 0.7935 5565TIP3 OH273268 10.399 3.149 8.843 -0.2222 0.5443 -0.5000 5565TIP3 H173269 10.405 3.220 8.907 0.4523 1.0839 -1.1381 5565TIP3 H273270 10.374 3.072 8.894 0.8220 0.8426 0.4951 5566TIP3 OH273271 6.935 5.764 10.716 -0.2430 0.9354 -0.3391 5566TIP3 H173272 6.856 5.714 10.737 0.1544 0.0404 -0.8993 5566TIP3 H273273 7.005 5.719 10.762 0.6439 -1.0434 -3.3208 5567TIP3 OH273274 0.711 4.613 1.908 0.6950 0.2508 0.4177 5567TIP3 H173275 0.801 4.621 1.940 0.4487 -0.8693 1.4291 5567TIP3 H273276 0.661 4.578 1.982 -1.0676 2.9138 0.6625 5568TIP3 OH273277 9.127 8.550 10.221 -0.4322 -0.8602 0.0253 5568TIP3 H173278 9.132 8.561 10.316 1.3599 0.8159 -0.1770 5568TIP3 H273279 9.041 8.513 10.205 -0.7815 -1.1659 2.2996 5569TIP3 OH273280 11.139 0.704 11.641 0.3463 0.1327 -0.0065 5569TIP3 H173281 11.046 0.710 11.664 0.2203 -1.4642 0.0215 5569TIP3 H273282 11.168 0.795 11.633 -1.2160 0.6570 -0.0182 5570TIP3 OH273283 7.963 0.763 8.556 0.1631 0.0502 0.4222 5570TIP3 H173284 8.012 0.844 8.544 -0.6316 0.4032 -0.5827 5570TIP3 H273285 7.880 0.779 8.512 -1.0011 -0.4204 2.3627 5571TIP3 OH273286 5.504 6.078 11.228 -0.6120 0.0761 0.3297 5571TIP3 H173287 5.469 6.028 11.154 1.0592 0.6058 -0.8959 5571TIP3 H273288 5.572 6.021 11.265 -1.8696 -0.4557 1.9241 5572TIP3 OH273289 9.859 1.816 9.550 0.1754 0.2908 -0.5902 5572TIP3 H173290 9.942 1.814 9.503 0.6887 0.6220 0.2724 5572TIP3 H273291 9.805 1.878 9.501 0.6594 0.5420 -0.8172 5573TIP3 OH273292 9.396 6.005 10.004 -0.2024 -0.0551 -0.1367 5573TIP3 H173293 9.430 6.083 10.046 0.1696 -0.2484 -0.0770 5573TIP3 H273294 9.396 5.938 10.073 3.3224 -1.2590 -1.1031 5574TIP3 OH273295 0.293 1.973 0.092 0.6591 0.5201 -0.1703 5574TIP3 H173296 0.217 1.922 0.121 0.8324 1.1865 1.5300 5574TIP3 H273297 0.320 1.930 0.011 -0.5728 -0.6934 0.0173 5575TIP3 OH273298 2.463 9.564 0.422 0.0449 0.3265 0.0845 5575TIP3 H173299 2.478 9.554 0.516 -0.3516 0.1929 0.1364 5575TIP3 H273300 2.488 9.654 0.403 0.1829 0.3354 0.3084 5576TIP3 OH273301 2.301 9.386 11.481 -0.0631 -0.3096 -0.7321 5576TIP3 H173302 2.343 9.321 11.536 0.9274 1.7517 1.1220 5576TIP3 H273303 2.214 9.399 11.520 -1.1032 -1.9220 -2.3539 5577TIP3 OH273304 3.767 4.694 12.748 -0.4762 0.0406 0.1462 5577TIP3 H173305 3.793 4.613 12.703 -1.3185 -0.1890 0.0617 5577TIP3 H273306 3.828 4.760 12.715 0.4264 -0.6139 0.4526 5578TIP3 OH273307 11.201 0.571 2.678 -0.5680 0.2974 0.1560 5578TIP3 H173308 11.274 0.593 2.735 -0.7979 -0.7489 0.8884 5578TIP3 H273309 11.176 0.654 2.637 -0.7113 1.1910 1.9543 5579TIP3 OH273310 3.791 8.310 11.870 -0.2513 0.0421 0.3356 5579TIP3 H173311 3.761 8.385 11.819 -1.3074 1.7560 3.2370 5579TIP3 H273312 3.755 8.234 11.825 0.5419 1.2313 -2.5067 5580TIP3 OH273313 2.476 3.965 1.054 -0.3568 0.1362 0.3138 5580TIP3 H173314 2.508 3.914 1.129 1.3535 1.3794 0.5011 5580TIP3 H273315 2.394 4.004 1.085 -1.3670 -1.8940 0.3824 5581TIP3 OH273316 8.705 11.410 0.441 0.0889 -0.4494 0.1726 5581TIP3 H173317 8.614 11.432 0.418 -0.1127 0.2611 1.5411 5581TIP3 H273318 8.720 11.454 0.525 1.5359 -0.9947 0.2310 5582TIP3 OH273319 10.563 7.025 12.738 -0.3114 0.2567 0.2679 5582TIP3 H173320 10.652 7.005 12.710 0.2706 3.1366 -0.2448 5582TIP3 H273321 10.562 7.008 12.832 -0.1247 -2.4405 -0.1265 5583TIP3 OH273322 5.939 6.613 1.665 -0.3892 0.4131 -0.3672 5583TIP3 H173323 5.988 6.695 1.673 -1.0789 0.7368 0.7561 5583TIP3 H273324 5.862 6.626 1.719 -2.3922 0.3846 -3.0331 5584TIP3 OH273325 10.579 8.480 3.031 0.6658 -0.0187 0.1703 5584TIP3 H173326 10.505 8.442 2.983 -0.9450 0.1470 2.3749 5584TIP3 H273327 10.539 8.545 3.089 2.6985 0.9225 0.6006 5585TIP3 OH273328 8.828 7.927 10.745 0.0658 -0.2334 0.3040 5585TIP3 H173329 8.859 7.952 10.658 2.5528 -0.6615 1.0067 5585TIP3 H273330 8.733 7.944 10.742 0.0157 -0.5390 -2.5633 5586TIP3 OH273331 3.295 3.359 10.701 -0.0915 0.1442 0.3863 5586TIP3 H173332 3.204 3.385 10.694 -0.1591 -0.4798 -1.4912 5586TIP3 H273333 3.293 3.263 10.704 0.5175 0.0975 -0.3231 5587TIP3 OH273334 4.108 0.730 9.417 -0.3588 0.0206 0.1347 5587TIP3 H173335 4.028 0.778 9.441 0.9149 2.5321 -0.3384 5587TIP3 H273336 4.162 0.795 9.372 1.6361 -1.8360 -0.2835 5588TIP3 OH273337 2.059 8.738 11.766 -0.1127 0.3253 -0.2050 5588TIP3 H173338 2.009 8.736 11.684 0.8330 2.7046 -0.9206 5588TIP3 H273339 2.004 8.787 11.827 -0.4209 -0.6495 0.3085 5589TIP3 OH273340 0.217 9.020 9.771 -0.3454 -0.0684 -0.4527 5589TIP3 H173341 0.176 9.107 9.765 0.2985 0.1560 -2.5637 5589TIP3 H273342 0.291 9.033 9.830 -1.1521 0.4134 0.4906 5590TIP3 OH273343 7.925 5.731 1.461 0.0080 0.6989 0.2436 5590TIP3 H173344 8.008 5.756 1.502 1.1395 -1.8496 -0.3436 5590TIP3 H273345 7.888 5.665 1.519 -1.3258 1.3039 0.1316 5591TIP3 OH273346 9.194 9.923 12.311 -0.5261 0.0541 0.2313 5591TIP3 H173347 9.108 9.881 12.318 -0.0589 -1.0752 -0.5600 5591TIP3 H273348 9.174 10.016 12.304 -1.8747 -0.3421 -2.4338 5592TIP3 OH273349 10.557 1.161 12.857 0.4981 1.0971 0.0537 5592TIP3 H173350 10.604 1.216 12.795 2.6110 -0.1126 0.4941 5592TIP3 H273351 10.624 1.131 12.918 -0.7845 -1.0218 0.5108 5593TIP3 OH273352 10.789 3.895 10.907 0.1423 0.2759 -0.0899 5593TIP3 H173353 10.703 3.937 10.900 -0.5002 -1.0044 -0.2796 5593TIP3 H273354 10.790 3.830 10.836 1.7252 1.0231 -0.8006 5594TIP3 OH273355 2.832 3.573 10.681 -0.0021 0.4551 0.0990 5594TIP3 H173356 2.747 3.578 10.637 -0.8998 -0.1365 1.6754 5594TIP3 H273357 2.810 3.559 10.773 1.8147 -0.0875 0.4846 5595TIP3 OH273358 5.120 7.496 10.743 -0.2263 -0.5907 -0.6007 5595TIP3 H173359 5.171 7.442 10.804 0.6838 0.4798 -0.3780 5595TIP3 H273360 5.030 7.463 10.751 0.2855 -2.0367 -0.4603 5596TIP3 OH273361 4.323 1.818 12.006 0.1675 -0.2680 -0.0563 5596TIP3 H173362 4.371 1.771 12.073 -0.4272 -0.5482 0.1804 5596TIP3 H273363 4.366 1.904 12.000 0.1996 -0.2249 0.7082 5597TIP3 OH273364 6.009 5.290 2.395 -0.3780 -0.0406 -0.1308 5597TIP3 H173365 5.927 5.302 2.347 -0.2730 -0.0018 -0.3009 5597TIP3 H273366 5.982 5.280 2.486 -0.5279 0.7907 -0.0677 5598TIP3 OH273367 4.411 6.732 10.536 0.3174 0.8159 -0.1842 5598TIP3 H173368 4.410 6.637 10.532 0.3019 0.8315 -0.6264 5598TIP3 H273369 4.503 6.755 10.533 0.3205 0.8158 -0.0907 5599TIP3 OH273370 5.371 8.609 13.465 -0.1499 0.1623 0.0137 5599TIP3 H173371 5.277 8.604 13.482 -0.5826 0.1928 -2.0709 5599TIP3 H273372 5.389 8.702 13.457 0.1288 0.1708 0.6702 5600TIP3 OH273373 8.097 7.456 9.495 -0.0322 0.3967 0.2027 5600TIP3 H173374 8.080 7.364 9.517 2.4272 0.1083 1.1148 5600TIP3 H273375 8.042 7.471 9.417 1.8796 -2.8645 -2.0463 5601TIP3 OH273376 8.580 0.108 10.409 0.0180 0.1628 -1.1780 5601TIP3 H173377 8.533 0.072 10.484 2.0102 -0.4583 -0.1552 5601TIP3 H273378 8.581 0.038 10.345 0.9982 -0.4516 -0.5146 5602TIP3 OH273379 9.899 2.274 12.759 0.3724 -0.1279 -1.0397 5602TIP3 H173380 9.834 2.215 12.796 0.5561 0.2111 -0.1587 5602TIP3 H273381 9.982 2.228 12.769 0.2713 -0.5992 -2.2464 5603TIP3 OH273382 8.745 2.027 10.058 -0.0245 -0.0633 -0.6005 5603TIP3 H173383 8.768 1.973 9.983 -0.8423 0.7200 -1.4507 5603TIP3 H273384 8.789 2.111 10.041 1.1219 -0.3951 0.6277 5604TIP3 OH273385 5.192 8.324 9.032 -0.0786 -0.0929 -0.1432 5604TIP3 H173386 5.277 8.325 8.987 0.0239 1.8542 -0.0080 5604TIP3 H273387 5.128 8.315 8.961 0.1570 1.0557 -0.5210 5605TIP3 OH273388 9.785 1.666 11.119 0.5093 -0.2074 -0.6104 5605TIP3 H173389 9.721 1.650 11.050 0.9220 -0.8694 -0.8419 5605TIP3 H273390 9.801 1.761 11.115 0.2814 -0.1909 -1.2011 5606TIP3 OH273391 10.668 0.725 3.760 -0.2492 0.3220 -0.0932 5606TIP3 H173392 10.736 0.704 3.824 -0.9733 1.1867 1.0024 5606TIP3 H273393 10.666 0.650 3.701 -1.7065 -2.0690 2.7317 5607TIP3 OH273394 1.689 8.038 11.359 -0.4205 -0.5648 -0.5893 5607TIP3 H173395 1.756 7.990 11.408 -0.7370 -1.8507 -1.3862 5607TIP3 H273396 1.629 8.070 11.427 0.1365 -0.7599 0.0029 5608TIP3 OH273397 7.218 7.518 10.297 -0.3495 0.4082 0.6043 5608TIP3 H173398 7.297 7.522 10.352 0.1717 0.9897 -0.1509 5608TIP3 H273399 7.177 7.435 10.319 -0.0003 0.5023 1.6588 5609TIP3 OH273400 8.863 8.142 13.535 0.3323 -0.0216 0.1512 5609TIP3 H173401 8.799 8.077 13.562 -0.3464 0.6817 0.2770 5609TIP3 H273402 8.947 8.097 13.541 -0.2967 -1.6178 -2.0273 5610TIP3 OH273403 1.987 4.432 9.790 -0.2306 -0.4434 0.1149 5610TIP3 H173404 2.078 4.438 9.761 -0.9269 -0.2671 -2.2436 5610TIP3 H273405 1.946 4.513 9.760 -1.1979 -0.5364 1.1019 5611TIP3 OH273406 11.158 2.961 12.702 0.1468 0.0094 0.0872 5611TIP3 H173407 11.203 2.896 12.756 -1.7555 -0.8062 0.7914 5611TIP3 H273408 11.174 2.933 12.612 0.3849 -0.7158 0.3508 5612TIP3 OH273409 5.677 8.815 10.363 0.2992 0.3204 0.5387 5612TIP3 H173410 5.626 8.858 10.431 -0.0611 0.5082 0.1528 5612TIP3 H273411 5.621 8.816 10.285 0.6323 -0.0483 0.2823 5613TIP3 OH273412 8.442 5.989 12.801 0.7297 0.0702 -1.0431 5613TIP3 H173413 8.494 5.968 12.724 2.3441 0.9205 -0.2573 5613TIP3 H273414 8.409 6.077 12.784 1.6484 0.5372 -0.5327 5614TIP3 OH273415 0.628 3.541 12.099 0.8459 0.4193 -0.3734 5614TIP3 H173416 0.706 3.494 12.068 1.2661 2.0750 -2.0839 5614TIP3 H273417 0.574 3.551 12.020 -1.2183 -0.7981 0.8010 5615TIP3 OH273418 2.781 9.639 12.908 0.1819 -0.1255 0.6076 5615TIP3 H173419 2.800 9.546 12.907 -1.4067 -0.4745 -0.2195 5615TIP3 H273420 2.726 9.652 12.985 -0.2148 -0.0126 0.3100 5616TIP3 OH273421 3.137 0.935 1.349 0.4755 -0.1100 -0.1089 5616TIP3 H173422 3.193 0.894 1.415 -0.6113 -0.0234 0.8886 5616TIP3 H273423 3.058 0.961 1.396 -0.4060 -0.1918 -1.4784 5617TIP3 OH273424 0.886 2.122 1.205 -0.2586 -0.7666 0.4733 5617TIP3 H173425 0.857 2.034 1.228 -1.6450 -0.2277 0.8572 5617TIP3 H273426 0.976 2.127 1.237 -0.1484 -2.0549 0.3970 5618TIP3 OH273427 0.751 10.756 3.402 0.0263 0.0071 -0.0165 5618TIP3 H173428 0.678 10.817 3.419 -0.6845 -0.6591 -0.6027 5618TIP3 H273429 0.765 10.712 3.486 -1.0386 -0.6899 -0.1875 5619TIP3 OH273430 9.817 3.359 11.722 0.2358 -0.8269 -0.0828 5619TIP3 H173431 9.818 3.370 11.817 2.5799 -0.1072 -0.1315 5619TIP3 H273432 9.724 3.346 11.700 -0.5657 0.6434 2.1129 5620TIP3 OH273433 5.504 6.732 1.961 -0.1477 -0.4540 -0.9249 5620TIP3 H173434 5.560 6.681 2.020 -1.6982 -1.8064 -0.5684 5620TIP3 H273435 5.542 6.716 1.874 0.4115 -0.8220 -0.6220 5621TIP3 OH273436 10.737 4.325 10.812 -0.1498 0.3776 0.1845 5621TIP3 H173437 10.804 4.257 10.806 -0.3893 0.2400 -1.4393 5621TIP3 H273438 10.750 4.378 10.733 -2.4679 -0.1656 -0.6340 5622TIP3 OH273439 1.775 0.554 9.943 -0.0125 -0.4379 0.3423 5622TIP3 H173440 1.819 0.471 9.925 0.6435 -0.0078 -0.0908 5622TIP3 H273441 1.816 0.587 10.023 -0.3413 -0.5771 0.5688 5623TIP3 OH273442 9.770 10.233 13.000 -0.3938 -0.0137 0.1765 5623TIP3 H173443 9.830 10.202 13.068 1.2460 -0.5260 -1.4198 5623TIP3 H273444 9.776 10.329 13.005 2.5348 -0.0011 -1.5021 5624TIP3 OH273445 1.273 5.538 8.614 0.2710 -0.6374 -0.1164 5624TIP3 H173446 1.331 5.461 8.619 0.6076 -0.3492 0.5969 5624TIP3 H273447 1.328 5.606 8.575 -0.0851 -0.8042 -0.9225 5625TIP3 OH273448 11.308 9.372 12.866 -0.1340 -0.1189 0.3000 5625TIP3 H173449 11.401 9.377 12.887 0.0317 1.2419 -0.6242 5625TIP3 H273450 11.303 9.317 12.788 -0.2614 -1.3032 1.1250 5626TIP3 OH273451 8.600 2.493 9.858 -0.0770 0.4496 0.0626 5626TIP3 H173452 8.615 2.495 9.764 0.0530 0.7709 0.0900 5626TIP3 H273453 8.588 2.585 9.883 -0.7317 0.3190 0.2593 5627TIP3 OH273454 2.489 4.705 9.289 -0.3116 -0.3069 -0.6662 5627TIP3 H173455 2.473 4.799 9.281 0.5053 -0.3041 -3.1240 5627TIP3 H273456 2.533 4.681 9.208 1.6646 -2.3927 0.8764 5628TIP3 OH273457 4.500 8.356 11.499 0.5209 0.1232 0.1946 5628TIP3 H173458 4.415 8.315 11.517 -0.5307 2.1799 0.2288 5628TIP3 H273459 4.544 8.357 11.583 -0.4396 1.1823 0.7079 5629TIP3 OH273460 11.225 7.364 10.206 0.0361 0.3846 -0.5946 5629TIP3 H173461 11.296 7.350 10.143 -0.1393 0.2358 -0.7629 5629TIP3 H273462 11.146 7.339 10.158 -0.0189 -0.5511 -0.0384 5630TIP3 OH273463 1.985 10.407 11.429 -0.4741 0.3712 0.2270 5630TIP3 H173464 1.925 10.442 11.495 -1.7841 -1.7630 0.2602 5630TIP3 H273465 2.001 10.481 11.370 -0.4116 1.9336 2.0824 5631TIP3 OH273466 8.656 3.167 12.198 -0.2995 -0.2663 -0.4552 5631TIP3 H173467 8.677 3.245 12.249 0.3370 -0.4762 -0.3828 5631TIP3 H273468 8.604 3.200 12.125 -1.1913 0.0400 0.3015 5632TIP3 OH273469 1.952 4.556 9.445 0.5638 -0.4296 -0.2869 5632TIP3 H173470 1.936 4.568 9.352 -0.8485 1.2631 0.1166 5632TIP3 H273471 1.886 4.492 9.473 -0.8301 1.0728 0.0054 5633TIP3 OH273472 6.191 10.076 9.943 0.3863 -0.1030 -0.2908 5633TIP3 H173473 6.254 10.143 9.970 2.2792 -1.8322 -0.2464 5633TIP3 H273474 6.217 9.997 9.989 -1.1313 -1.1808 -1.1657 5634TIP3 OH273475 2.038 3.888 9.485 0.0922 -0.4186 0.4807 5634TIP3 H173476 2.071 3.831 9.416 2.2435 0.8712 0.3751 5634TIP3 H273477 1.974 3.833 9.532 -0.3004 -1.8112 -1.5468 5635TIP3 OH273478 2.504 5.887 11.283 -0.4428 0.3344 0.1307 5635TIP3 H173479 2.598 5.895 11.271 0.0476 0.2678 3.0909 5635TIP3 H273480 2.489 5.793 11.296 -1.3260 0.0301 -2.4575 5636TIP3 OH273481 2.297 8.619 0.715 0.7352 -0.1298 -0.6450 5636TIP3 H173482 2.312 8.573 0.798 -2.3175 2.3511 1.5731 5636TIP3 H273483 2.348 8.700 0.724 -1.5240 1.3200 0.1336 5637TIP3 OH273484 2.574 7.144 9.842 -0.6649 -0.1677 -0.0113 5637TIP3 H173485 2.566 7.229 9.886 0.7710 -1.1321 2.3294 5637TIP3 H273486 2.486 7.106 9.849 -1.3383 1.0940 -1.1395 5638TIP3 OH273487 4.367 11.515 9.640 0.3441 0.0238 0.3753 5638TIP3 H173488 4.453 11.554 9.655 0.5978 0.0557 -1.0811 5638TIP3 H273489 4.348 11.532 9.548 -2.9107 3.4470 1.4182 5639TIP3 OH273490 6.084 10.906 3.963 -0.1539 0.4903 0.4412 5639TIP3 H173491 6.033 10.851 4.022 2.0505 0.2078 2.2471 5639TIP3 H273492 6.118 10.845 3.897 -0.1311 0.2079 0.7087 5640TIP3 OH273493 10.849 2.951 9.680 -0.1360 -0.0606 -0.8654 5640TIP3 H173494 10.848 3.036 9.723 1.7544 -0.3472 -0.1679 5640TIP3 H273495 10.885 2.891 9.745 -0.3866 -1.1766 -1.7172 5641TIP3 OH273496 7.779 6.454 12.484 0.0556 -0.5594 -0.6203 5641TIP3 H173497 7.824 6.538 12.493 -0.4101 -0.4499 0.9090 5641TIP3 H273498 7.836 6.392 12.529 -0.1352 -0.8640 -0.7976 5642TIP3 OH273499 0.454 6.616 0.093 -0.4465 0.8177 0.1068 5642TIP3 H173500 0.521 6.677 0.061 0.9129 -1.1789 -1.0653 5642TIP3 H273501 0.481 6.595 0.182 0.4572 0.1154 -0.3195 5643TIP3 OH273502 1.382 7.364 8.884 -0.0140 -0.0996 -0.0212 5643TIP3 H173503 1.297 7.350 8.842 0.3471 -2.8032 -0.0457 5643TIP3 H273504 1.440 7.390 8.813 -0.4709 0.2224 -0.2834 5644TIP3 OH273505 4.071 9.271 10.260 -0.5337 -0.8927 -0.7593 5644TIP3 H173506 4.102 9.265 10.350 -0.1244 1.0189 -0.7287 5644TIP3 H273507 4.133 9.330 10.217 -1.2910 -0.9815 -2.0358 5645TIP3 OH273508 3.762 3.402 3.412 -0.3832 0.6115 -0.3709 5645TIP3 H173509 3.746 3.458 3.336 2.1203 1.3937 -0.4225 5645TIP3 H273510 3.713 3.444 3.483 -0.3376 1.6087 -0.9069 5646TIP3 OH273511 3.886 7.879 11.742 -0.6783 0.1995 0.1379 5646TIP3 H173512 3.874 7.838 11.656 2.2989 -0.3406 -0.1353 5646TIP3 H273513 3.867 7.809 11.804 0.9105 -0.6023 -0.2345 5647TIP3 OH273514 0.059 8.199 10.748 0.1491 -0.1475 -0.6042 5647TIP3 H173515 0.091 8.239 10.667 0.8808 -1.2371 -0.8732 5647TIP3 H273516 -0.030 8.232 10.758 1.1562 2.6734 -0.0414 5648TIP3 OH273517 9.913 8.708 3.161 0.3026 0.0233 -0.1181 5648TIP3 H173518 9.829 8.746 3.186 0.1763 0.1038 -0.6440 5648TIP3 H273519 9.895 8.666 3.077 1.4295 2.4538 -1.6856 5649TIP3 OH273520 8.014 9.095 1.275 0.0907 -0.1204 0.2763 5649TIP3 H173521 8.109 9.087 1.277 0.0498 -0.4059 1.7096 5649TIP3 H273522 7.998 9.190 1.275 0.3804 0.0607 4.0684 5650TIP3 OH273523 6.106 2.344 10.393 -0.3542 -0.6188 0.1342 5650TIP3 H173524 6.121 2.355 10.299 -0.9101 0.0656 0.1094 5650TIP3 H273525 6.013 2.320 10.399 -0.7819 1.0268 0.5869 5651TIP3 OH273526 8.728 0.729 10.741 -0.0955 -0.9842 -0.2567 5651TIP3 H173527 8.698 0.706 10.653 1.2588 2.0153 -1.6520 5651TIP3 H273528 8.811 0.683 10.752 1.3369 1.0425 -1.9508 5652TIP3 OH273529 11.588 9.965 0.653 -0.5054 0.1056 -0.3182 5652TIP3 H173530 11.513 9.927 0.606 -0.5621 -0.0998 -0.0672 5652TIP3 H273531 11.649 9.992 0.584 0.0185 -1.4214 -0.4888 5653TIP3 OH273532 8.635 5.402 10.225 0.0336 0.7018 0.0191 5653TIP3 H173533 8.578 5.393 10.301 1.3333 -2.1824 0.7809 5653TIP3 H273534 8.706 5.459 10.254 1.5463 -1.9005 1.7295 5654TIP3 OH273535 5.325 9.830 12.904 0.3461 -0.2746 -0.2265 5654TIP3 H173536 5.404 9.833 12.849 0.2362 0.4628 -0.3525 5654TIP3 H273537 5.358 9.839 12.993 0.2387 3.6127 -0.4104 5655TIP3 OH273538 7.837 3.557 0.604 -0.1598 0.1878 -0.0646 5655TIP3 H173539 7.923 3.524 0.631 0.4666 1.7465 -0.0634 5655TIP3 H273540 7.784 3.550 0.683 -0.2139 -1.2695 -0.1980 5656TIP3 OH273541 11.280 0.211 1.854 0.2599 0.4382 -0.1727 5656TIP3 H173542 11.279 0.116 1.862 -0.4873 0.4329 -0.2658 5656TIP3 H273543 11.305 0.227 1.763 -0.5916 0.2972 -0.4479 5657TIP3 OH273544 11.095 5.895 10.814 -0.1131 0.1581 0.3652 5657TIP3 H173545 11.035 5.865 10.746 -0.3278 0.2459 0.5102 5657TIP3 H273546 11.075 5.988 10.823 1.7910 0.8033 -1.3503 5658TIP3 OH273547 10.527 3.625 10.300 0.4283 0.3412 0.4298 5658TIP3 H173548 10.527 3.555 10.235 1.4944 1.9549 -1.4025 5658TIP3 H273549 10.451 3.606 10.355 -0.6630 -0.9845 -1.4068 5659TIP3 OH273550 3.484 10.419 10.522 0.1881 -0.0236 0.0593 5659TIP3 H173551 3.574 10.388 10.533 0.5023 0.9199 0.1943 5659TIP3 H273552 3.489 10.480 10.448 -0.8983 -2.1717 -1.9225 5660TIP3 OH273553 0.599 9.422 11.346 0.5922 0.1530 0.2135 5660TIP3 H173554 0.618 9.511 11.374 -1.6611 1.0165 -0.8171 5660TIP3 H273555 0.504 9.415 11.349 0.6653 -1.9721 -0.4851 5661TIP3 OH273556 10.637 7.281 9.271 0.3843 -0.4395 0.4920 5661TIP3 H173557 10.675 7.348 9.214 -0.2574 -0.3301 0.1823 5661TIP3 H273558 10.688 7.286 9.352 -0.0760 0.8886 0.7248 5662TIP3 OH273559 1.408 6.499 11.354 0.1255 -0.2421 -0.5504 5662TIP3 H173560 1.319 6.482 11.385 0.3756 0.0055 0.3306 5662TIP3 H273561 1.409 6.593 11.337 0.8621 0.2380 1.7120 5663TIP3 OH273562 4.189 0.532 12.588 -0.6726 0.0325 0.0604 5663TIP3 H173563 4.257 0.599 12.581 0.3897 -1.0171 -0.0991 5663TIP3 H273564 4.214 0.466 12.523 0.8085 -2.5881 3.0017 5664TIP3 OH273565 4.408 10.638 0.524 -0.4135 0.0450 -0.5383 5664TIP3 H173566 4.501 10.614 0.522 -0.3200 0.3594 -0.0293 5664TIP3 H273567 4.387 10.657 0.432 0.0922 0.2065 -0.6264 5665TIP3 OH273568 5.721 1.418 9.071 -0.1600 0.3437 0.1322 5665TIP3 H173569 5.724 1.323 9.073 2.6883 0.3405 -0.5004 5665TIP3 H273570 5.675 1.438 8.989 -1.1561 -0.4447 0.4742 5666TIP3 OH273571 4.293 0.580 3.248 0.1243 0.2637 0.1089 5666TIP3 H173572 4.384 0.557 3.229 -0.2821 -0.6469 -0.8350 5666TIP3 H273573 4.253 0.498 3.277 -0.3650 0.6883 0.6572 5667TIP3 OH273574 7.055 7.306 2.932 -0.4221 -0.3416 0.1435 5667TIP3 H173575 6.991 7.374 2.910 -0.2083 0.2151 1.1631 5667TIP3 H273576 7.102 7.290 2.851 -1.8057 -0.7255 -0.6228 5668TIP3 OH273577 4.548 8.072 13.001 0.3574 0.1052 0.7569 5668TIP3 H173578 4.561 8.070 12.906 -1.3657 -1.8632 0.4901 5668TIP3 H273579 4.502 8.154 13.017 1.6036 0.9646 0.0621 5669TIP3 OH273580 5.622 8.720 10.793 -0.0950 -0.2373 0.7875 5669TIP3 H173581 5.530 8.743 10.805 0.1967 1.2137 0.4092 5669TIP3 H273582 5.648 8.681 10.877 -0.8410 0.0913 1.1789 5670TIP3 OH273583 1.183 10.957 8.864 -0.2958 -0.6121 -0.5168 5670TIP3 H173584 1.255 10.894 8.868 0.2981 0.0701 -0.0790 5670TIP3 H273585 1.215 11.025 8.803 -1.1193 -0.9651 -1.3610 5671TIP3 OH273586 8.457 9.785 3.799 0.2020 0.2211 -0.4194 5671TIP3 H173587 8.553 9.787 3.793 0.3212 -0.7893 0.7763 5671TIP3 H273588 8.437 9.694 3.820 -0.6583 1.2337 4.2534 5672TIP3 OH273589 9.827 8.129 13.364 -0.0426 0.5213 -0.1338 5672TIP3 H173590 9.888 8.153 13.295 1.1809 0.3389 0.8537 5672TIP3 H273591 9.880 8.127 13.444 -1.4635 1.0275 0.8742 5673TIP3 OH273592 2.357 8.203 0.648 0.6027 0.3258 -0.3208 5673TIP3 H173593 2.373 8.127 0.593 1.0019 1.3467 -1.6810 5673TIP3 H273594 2.327 8.167 0.732 -1.2899 -1.2669 -1.5956 5674TIP3 OH273595 11.042 10.171 8.687 -0.1972 -0.1165 -0.4375 5674TIP3 H173596 11.014 10.159 8.596 -1.2389 0.4697 -0.2101 5674TIP3 H273597 11.114 10.109 8.699 -0.0812 -0.2294 -1.6480 5675TIP3 OH273598 2.018 11.317 12.397 -0.0716 -0.6918 -0.1454 5675TIP3 H173599 2.071 11.277 12.466 0.5380 -1.0197 -0.7870 5675TIP3 H273600 1.996 11.404 12.431 -0.9041 -1.3418 1.0071 5676TIP3 OH273601 2.146 8.538 11.237 0.0151 0.2001 0.4020 5676TIP3 H173602 2.225 8.580 11.203 -1.4215 1.3921 -1.6957 5676TIP3 H273603 2.075 8.576 11.186 -1.8295 -1.6220 1.4690 5677TIP3 OH273604 4.546 0.334 8.598 0.8248 -0.3183 -0.1654 5677TIP3 H173605 4.561 0.272 8.526 0.7238 -1.6961 0.9583 5677TIP3 H273606 4.618 0.318 8.658 1.2053 1.2005 -0.1734 5678TIP3 OH273607 0.472 1.714 13.198 -0.5519 0.1453 -0.1695 5678TIP3 H173608 0.512 1.766 13.267 1.4836 -0.8709 -0.4840 5678TIP3 H273609 0.464 1.627 13.235 1.0965 -0.5516 -1.3202 5679TIP3 OH273610 3.758 6.493 12.771 -0.0559 -0.0449 -0.1907 5679TIP3 H173611 3.712 6.409 12.759 0.1186 -0.1686 0.0039 5679TIP3 H273612 3.849 6.474 12.750 -0.3639 0.6068 -2.3081 5680TIP3 OH273613 10.346 10.092 12.564 -0.1538 -0.0711 -0.2336 5680TIP3 H173614 10.265 10.136 12.536 -0.2195 -0.5413 -0.7891 5680TIP3 H273615 10.316 10.018 12.617 -0.0874 -0.2066 -0.3845 5681TIP3 OH273616 11.477 4.645 10.100 -0.7903 0.4282 -0.4473 5681TIP3 H173617 11.551 4.699 10.130 -0.5227 0.0356 -0.4013 5681TIP3 H273618 11.442 4.607 10.180 -0.2767 -0.3637 -0.5896 5682TIP3 OH273619 1.550 5.816 13.597 0.5684 -0.0638 0.3186 5682TIP3 H173620 1.596 5.864 13.528 0.5765 0.1889 0.4969 5682TIP3 H273621 1.479 5.874 13.623 0.2711 -0.3690 0.1853 5683TIP3 OH273622 4.105 10.089 2.575 -0.1435 0.4790 -0.3531 5683TIP3 H173623 4.116 10.151 2.502 -0.0868 1.2938 0.3236 5683TIP3 H273624 4.016 10.056 2.565 0.6012 -1.1805 -2.0973 5684TIP3 OH273625 2.545 2.535 1.528 0.3654 0.3548 0.1886 5684TIP3 H173626 2.463 2.510 1.485 2.1089 0.4832 -3.6073 5684TIP3 H273627 2.591 2.452 1.542 0.5556 0.4413 0.0854 5685TIP3 OH273628 4.181 7.812 10.141 0.1950 0.2416 0.6044 5685TIP3 H173629 4.098 7.833 10.099 0.4954 0.3247 0.0439 5685TIP3 H273630 4.239 7.884 10.117 0.9570 -0.7255 -0.5262 5686TIP3 OH273631 3.233 2.202 13.343 -0.4845 -0.4582 0.1550 5686TIP3 H173632 3.178 2.273 13.377 0.5500 -0.0423 1.0298 5686TIP3 H273633 3.221 2.131 13.407 1.0265 0.1235 1.1301 5687TIP3 OH273634 1.876 7.143 8.391 -0.0623 -0.4606 -0.6431 5687TIP3 H173635 1.811 7.086 8.432 -1.7499 -0.2506 -2.8618 5687TIP3 H273636 1.940 7.083 8.352 -0.0505 -0.7244 -0.2202 5688TIP3 OH273637 7.195 1.861 12.349 -0.0036 -0.2990 0.6802 5688TIP3 H173638 7.142 1.935 12.318 -2.6467 -1.0129 3.0219 5688TIP3 H273639 7.217 1.812 12.270 1.4667 2.6694 -0.9044 5689TIP3 OH273640 9.931 10.365 11.725 -0.1474 -0.5032 -0.2200 5689TIP3 H173641 9.915 10.273 11.748 0.7221 -0.5364 0.3193 5689TIP3 H273642 10.025 10.376 11.739 0.2724 -0.2414 -2.8037 5690TIP3 OH273643 4.158 9.560 8.867 0.2760 0.0238 0.4429 5690TIP3 H173644 4.223 9.561 8.937 1.2647 -1.2169 -0.4215 5690TIP3 H273645 4.189 9.625 8.804 0.6836 -0.5497 0.0434 5691TIP3 OH273646 8.801 7.900 13.352 0.2588 0.8713 -0.1446 5691TIP3 H173647 8.895 7.917 13.344 0.3153 0.4372 -0.4646 5691TIP3 H273648 8.796 7.811 13.387 -0.0313 0.7589 -0.4664 5692TIP3 OH273649 10.059 10.688 11.902 0.3344 0.1332 0.4005 5692TIP3 H173650 9.980 10.677 11.954 -0.4319 1.2018 -0.4723 5692TIP3 H273651 10.069 10.783 11.893 0.2377 0.0008 -1.6308 5693TIP3 OH273652 6.693 2.859 10.062 -0.4351 0.0359 0.4009 5693TIP3 H173653 6.623 2.794 10.065 -1.5968 1.2358 0.0551 5693TIP3 H273654 6.725 2.856 9.972 0.0020 -0.5243 0.5634 5694TIP3 OH273655 3.827 1.537 13.203 -0.6303 0.0339 0.3230 5694TIP3 H173656 3.905 1.577 13.165 -0.4193 -0.4236 0.2629 5694TIP3 H273657 3.820 1.452 13.159 1.1363 -1.7034 3.0711 5695TIP3 OH273658 9.192 10.869 13.554 -0.3536 0.1616 0.3026 5695TIP3 H173659 9.120 10.858 13.492 0.4585 -1.1792 -0.4348 5695TIP3 H273660 9.259 10.916 13.506 -1.0858 2.3908 1.3195 5696TIP3 OH273661 10.142 9.925 9.413 0.0824 -0.7066 -0.0832 5696TIP3 H173662 10.108 9.849 9.460 -1.4722 -0.9222 -1.4508 5696TIP3 H273663 10.064 9.976 9.390 0.9685 0.5072 -0.5398 5697TIP3 OH273664 2.982 1.250 9.377 -0.2362 0.0288 0.1733 5697TIP3 H173665 3.057 1.309 9.379 -0.0379 -0.2171 0.1146 5697TIP3 H273666 2.962 1.239 9.284 -0.5940 0.4047 0.2049 5698TIP3 OH273667 11.419 8.169 12.347 0.6012 -0.2886 -0.0890 5698TIP3 H173668 11.437 8.115 12.271 0.2942 0.3153 -0.5989 5698TIP3 H273669 11.360 8.237 12.315 1.2102 0.5197 0.4804 5699TIP3 OH273670 8.397 8.321 11.106 0.4317 0.5688 -0.2919 5699TIP3 H173671 8.446 8.399 11.132 2.1121 -0.2580 -0.8102 5699TIP3 H273672 8.397 8.324 11.010 0.2218 0.0882 -0.3090 5700TIP3 OH273673 3.018 6.298 0.836 -0.0220 0.3135 -0.7178 5700TIP3 H173674 3.077 6.238 0.883 -0.0495 1.6563 1.1106 5700TIP3 H273675 3.058 6.307 0.750 0.7331 -1.2319 -0.5666 5701TIP3 OH273676 2.532 9.992 2.222 -0.3744 -0.3839 -0.4192 5701TIP3 H173677 2.584 10.053 2.274 -0.3780 -0.6854 -0.0609 5701TIP3 H273678 2.589 9.916 2.210 -0.1858 -0.1118 -1.2860 5702TIP3 OH273679 6.453 0.282 9.008 0.3323 0.1531 -1.0595 5702TIP3 H173680 6.457 0.218 9.080 0.4310 -0.6633 -1.7690 5702TIP3 H273681 6.474 0.230 8.930 3.7903 1.6314 -1.3189 5703TIP3 OH273682 5.773 8.939 3.430 -0.0275 0.2818 0.0975 5703TIP3 H173683 5.797 8.973 3.517 -0.5921 -1.8416 1.1419 5703TIP3 H273684 5.692 8.987 3.408 -0.6819 -0.1594 1.4133 5704TIP3 OH273685 4.491 0.902 13.117 0.0356 -0.4620 0.0461 5704TIP3 H173686 4.417 0.907 13.056 0.2877 3.4667 -0.1849 5704TIP3 H273687 4.567 0.884 13.062 -0.4026 -2.4974 0.0311 5705TIP3 OH273688 0.498 0.545 1.646 0.0296 -0.1347 -0.2434 5705TIP3 H173689 0.446 0.517 1.570 -1.4898 -0.2883 0.7919 5705TIP3 H273690 0.533 0.630 1.622 0.0585 -0.4366 -1.3292 5706TIP3 OH273691 2.799 2.775 11.857 -0.2406 0.5702 0.1003 5706TIP3 H173692 2.878 2.759 11.908 -0.5093 0.2602 0.4249 5706TIP3 H273693 2.830 2.787 11.767 -0.0004 -1.9421 -0.2312 5707TIP3 OH273694 6.179 0.701 10.825 -0.0259 -0.0642 0.6102 5707TIP3 H173695 6.179 0.667 10.736 0.6605 0.3589 0.4382 5707TIP3 H273696 6.268 0.734 10.838 -0.8753 2.6299 0.3628 5708TIP3 OH273697 0.661 7.440 4.182 -0.5168 -0.8259 0.2132 5708TIP3 H173698 0.638 7.526 4.215 0.9986 -0.2261 -0.2133 5708TIP3 H273699 0.683 7.389 4.259 -0.4014 -0.5093 0.3901 5709TIP3 OH273700 4.584 8.488 0.944 0.2492 0.7363 -0.4625 5709TIP3 H173701 4.611 8.480 1.036 0.8795 0.1227 -0.6957 5709TIP3 H273702 4.591 8.400 0.909 -0.2610 0.9159 -1.0353 5710TIP3 OH273703 10.230 5.431 9.514 -0.2795 -0.1012 -0.2052 5710TIP3 H173704 10.322 5.420 9.536 -0.5363 -1.0090 0.4757 5710TIP3 H273705 10.219 5.525 9.499 0.5911 0.1042 0.4247 5711TIP3 OH273706 6.937 4.075 11.675 0.2046 0.0561 -0.4953 5711TIP3 H173707 7.026 4.039 11.676 -0.4019 -1.5299 -0.2191 5711TIP3 H273708 6.944 4.156 11.625 1.9779 0.4536 0.3149 5712TIP3 OH273709 5.870 2.840 9.960 -0.0089 0.0531 0.5947 5712TIP3 H173710 5.949 2.793 9.932 0.4862 1.4865 -0.5499 5712TIP3 H273711 5.835 2.878 9.880 -0.7792 1.0568 1.3778 5713TIP3 OH273712 2.850 8.573 9.451 -0.2570 -0.2034 0.0238 5713TIP3 H173713 2.925 8.603 9.503 -0.6533 0.6779 0.1034 5713TIP3 H273714 2.857 8.622 9.369 -0.8220 -0.0173 0.0855 5714TIP3 OH273715 6.879 7.956 3.654 0.2222 -0.0271 0.2995 5714TIP3 H173716 6.948 8.018 3.632 0.9024 -1.0446 -0.5632 5714TIP3 H273717 6.801 8.010 3.665 0.6100 0.9151 -1.2495 5715TIP3 OH273718 1.793 6.833 8.247 -0.5714 0.1075 -0.0958 5715TIP3 H173719 1.746 6.884 8.180 1.2155 0.8833 -0.8377 5715TIP3 H273720 1.772 6.877 8.330 -0.8520 0.6749 -0.4600 5716TIP3 OH273721 7.638 8.665 13.016 -0.6488 0.5931 -0.3913 5716TIP3 H173722 7.597 8.741 13.057 -0.4178 2.1687 -2.8497 5716TIP3 H273723 7.564 8.611 12.987 -0.8199 0.0818 0.9256 5717TIP3 OH273724 8.165 5.394 9.174 0.0149 -0.2625 -0.0156 5717TIP3 H173725 8.117 5.452 9.233 1.1382 0.2879 0.3808 5717TIP3 H273726 8.181 5.315 9.225 1.3662 0.3788 0.6117 5718TIP3 OH273727 8.313 8.558 13.550 0.3423 -0.2698 0.7539 5718TIP3 H173728 8.320 8.640 13.600 -2.0326 -0.0067 0.7835 5718TIP3 H273729 8.233 8.517 13.582 -0.2557 -1.0291 -1.4960 5719TIP3 OH273730 10.591 5.622 11.201 0.2944 -0.3987 0.6595 5719TIP3 H173731 10.554 5.702 11.237 0.2475 0.1519 -0.5638 5719TIP3 H273732 10.547 5.611 11.117 1.3623 -0.8997 0.1414 5720TIP3 OH273733 8.167 3.227 8.553 0.3019 -0.2539 0.7730 5720TIP3 H173734 8.094 3.231 8.615 0.9359 -0.7430 1.5725 5720TIP3 H273735 8.162 3.310 8.505 -0.4132 -0.0183 1.2393 5721TIP3 OH273736 2.385 4.445 3.993 0.9085 0.6390 0.0720 5721TIP3 H173737 2.416 4.404 4.074 1.4177 1.2274 0.1759 5721TIP3 H273738 2.450 4.421 3.927 0.7234 0.5267 -0.0730 5722TIP3 OH273739 3.943 11.586 9.796 0.7928 0.1718 0.6678 5722TIP3 H173740 4.013 11.650 9.812 0.0438 0.6896 2.0173 5722TIP3 H273741 3.967 11.510 9.849 0.1219 0.5192 1.4836 5723TIP3 OH273742 3.612 11.414 11.145 0.0183 0.0252 0.3356 5723TIP3 H173743 3.684 11.358 11.171 -0.4669 -1.1400 -0.7553 5723TIP3 H273744 3.648 11.470 11.076 -0.1805 -0.7484 -0.4057 5724TIP3 OH273745 1.762 9.366 10.562 0.1059 0.0706 -0.5166 5724TIP3 H173746 1.737 9.434 10.625 0.5535 -0.3037 0.0770 5724TIP3 H273747 1.692 9.302 10.566 0.5415 -0.3679 0.2314 5725TIP3 OH273748 9.073 1.314 12.471 0.0258 -0.7560 0.2951 5725TIP3 H173749 9.044 1.377 12.405 -1.1820 -1.0869 0.4789 5725TIP3 H273750 8.995 1.262 12.490 1.4450 -3.7223 -1.4020 5726TIP3 OH273751 3.262 6.163 12.371 -0.8081 -0.6348 -0.0124 5726TIP3 H173752 3.331 6.097 12.367 0.4436 0.6585 -1.0335 5726TIP3 H273753 3.243 6.183 12.280 0.4743 1.9760 0.1892 5727TIP3 OH273754 11.435 2.503 10.362 0.2737 0.4750 -0.1190 5727TIP3 H173755 11.468 2.592 10.351 -2.0182 1.6328 1.4931 5727TIP3 H273756 11.417 2.473 10.273 1.0512 1.6412 -0.6867 5728TIP3 OH273757 6.815 8.499 11.715 0.1579 0.1976 -0.2239 5728TIP3 H173758 6.826 8.590 11.685 2.9353 0.5083 1.3891 5728TIP3 H273759 6.894 8.454 11.684 0.5880 -0.7184 2.0246 5729TIP3 OH273760 6.545 1.686 10.354 0.3028 -0.1246 0.2080 5729TIP3 H173761 6.459 1.694 10.396 0.2748 2.1242 -0.1694 5729TIP3 H273762 6.539 1.743 10.278 3.2088 2.8616 2.0101 5730TIP3 OH273763 4.786 11.199 11.713 -0.5816 -0.1115 -0.0868 5730TIP3 H173764 4.691 11.197 11.723 -0.4389 -0.9360 1.4304 5730TIP3 H273765 4.818 11.244 11.791 0.2433 0.9466 -1.0078 5731TIP3 OH273766 7.675 11.472 10.140 -0.5553 -0.2134 0.2955 5731TIP3 H173767 7.613 11.542 10.158 -0.6226 -0.1955 -0.0054 5731TIP3 H273768 7.668 11.457 10.046 0.6499 0.5186 0.0610 5732TIP3 OH273769 0.304 11.322 9.761 0.2914 0.7121 -0.6505 5732TIP3 H173770 0.311 11.240 9.712 1.0912 0.6052 -0.3603 5732TIP3 H273771 0.305 11.390 9.693 0.4296 0.5204 -0.8421 5733TIP3 OH273772 10.921 5.528 9.433 0.0286 -0.4398 -0.5468 5733TIP3 H173773 10.839 5.524 9.383 -0.1918 0.1423 -0.2304 5733TIP3 H273774 10.972 5.595 9.388 0.2225 -0.6061 -0.5741 5734TIP3 OH273775 0.848 6.165 1.968 -0.4752 0.1528 0.3341 5734TIP3 H173776 0.920 6.226 1.985 -1.4528 1.0132 1.5984 5734TIP3 H273777 0.770 6.211 2.001 -1.3879 -1.3727 0.3693 5735TIP3 OH273778 10.305 7.073 10.482 -0.2258 0.0709 -0.5007 5735TIP3 H173779 10.278 7.148 10.429 1.3325 -0.2853 -1.9033 5735TIP3 H273780 10.246 7.002 10.454 0.0826 0.0872 -1.2195 5736TIP3 OH273781 1.962 0.498 0.625 0.1412 0.1080 -0.3806 5736TIP3 H173782 2.025 0.455 0.567 -0.2680 0.7495 -1.3339 5736TIP3 H273783 1.887 0.440 0.626 0.7517 -0.6924 0.8128 5737TIP3 OH273784 4.908 7.662 12.745 -0.7869 -0.3248 0.8602 5737TIP3 H173785 4.848 7.736 12.737 2.2413 2.2384 -0.2092 5737TIP3 H273786 4.914 7.627 12.656 -0.0628 0.0156 0.7672 5738TIP3 OH273787 9.856 2.714 10.618 0.1417 -0.6610 -0.3888 5738TIP3 H173788 9.773 2.681 10.584 -0.7004 0.4584 0.4863 5738TIP3 H273789 9.863 2.676 10.706 0.9404 -1.3371 -0.7262 5739TIP3 OH273790 9.574 11.285 10.274 -0.1622 0.0385 0.0107 5739TIP3 H173791 9.636 11.299 10.202 -0.6069 -0.3763 -0.4564 5739TIP3 H273792 9.622 11.313 10.352 -0.2093 2.0179 -0.6076 5740TIP3 OH273793 6.477 0.919 1.377 -0.2326 0.3329 0.3276 5740TIP3 H173794 6.390 0.880 1.370 -0.2266 0.0408 1.6148 5740TIP3 H273795 6.532 0.850 1.414 0.5948 0.4610 -0.6314 5741TIP3 OH273796 6.983 2.337 13.140 -0.4320 0.0484 -0.4376 5741TIP3 H173797 7.056 2.354 13.081 0.2767 0.1915 0.4642 5741TIP3 H273798 6.967 2.421 13.183 -1.4178 0.1307 -0.9322 5742TIP3 OH273799 3.257 1.834 11.203 -0.2262 -0.2391 0.0636 5742TIP3 H173800 3.206 1.757 11.179 4.2046 -3.2266 -1.1784 5742TIP3 H273801 3.244 1.895 11.130 1.1218 -2.7466 -2.4983 5743TIP3 OH273802 9.471 5.444 7.930 0.8107 0.1524 -0.3834 5743TIP3 H173803 9.559 5.405 7.935 1.0421 0.6323 -0.6129 5743TIP3 H273804 9.432 5.425 8.015 0.8950 -0.6213 -0.5029 5744TIP3 OH273805 0.909 10.098 11.585 -0.1495 0.1599 0.0364 5744TIP3 H173806 0.831 10.143 11.552 -0.2454 -0.3758 -0.4884 5744TIP3 H273807 0.879 10.011 11.610 0.5523 -0.6617 -1.7582 5745TIP3 OH273808 1.146 6.664 9.778 0.3555 -0.2778 0.0899 5745TIP3 H173809 1.091 6.705 9.712 0.4863 0.1261 0.2320 5745TIP3 H273810 1.103 6.684 9.861 1.3487 1.0714 0.3055 5746TIP3 OH273811 0.832 1.309 12.752 0.3365 0.3696 0.3652 5746TIP3 H173812 0.857 1.361 12.828 -0.9932 1.9743 -0.2380 5746TIP3 H273813 0.909 1.254 12.734 1.5214 1.5838 1.4822 5747TIP3 OH273814 2.123 4.477 12.918 -0.1431 -0.3241 0.2569 5747TIP3 H173815 2.206 4.448 12.955 -0.3836 0.9490 1.8643 5747TIP3 H273816 2.097 4.406 12.859 1.1646 -1.5659 1.1304 5748TIP3 OH273817 10.943 7.418 10.428 -0.1484 0.0258 0.0176 5748TIP3 H173818 10.964 7.399 10.519 -0.7232 2.3973 0.7097 5748TIP3 H273819 11.020 7.465 10.395 -1.1763 2.0356 0.3069 5749TIP3 OH273820 9.209 3.691 11.439 -1.0202 -0.2899 -0.1035 5749TIP3 H173821 9.263 3.758 11.481 0.7737 -1.6198 -0.1576 5749TIP3 H273822 9.175 3.734 11.360 -1.4217 1.0850 0.7810 5750TIP3 OH273823 4.883 8.053 11.934 0.1553 -0.8899 -0.5609 5750TIP3 H173824 4.972 8.091 11.931 -0.7764 1.4355 -3.3185 5750TIP3 H273825 4.868 8.021 11.846 -1.4701 -2.0685 0.1090 5751TIP3 OH273826 7.751 7.723 12.384 -0.2811 -0.6992 -0.0443 5751TIP3 H173827 7.762 7.715 12.290 1.8479 -0.6793 0.1560 5751TIP3 H273828 7.687 7.793 12.395 0.3354 0.1308 -1.4680 5752TIP3 OH273829 11.123 6.344 0.524 -0.3999 -0.2221 -0.1571 5752TIP3 H173830 11.049 6.347 0.585 -0.3752 -1.3364 -0.0487 5752TIP3 H273831 11.199 6.361 0.579 -0.5523 0.7828 -0.2426 5753TIP3 OH273832 11.292 3.288 10.731 -0.2379 -0.1830 -0.3682 5753TIP3 H173833 11.300 3.355 10.799 -0.6508 -0.5255 0.0287 5753TIP3 H273834 11.372 3.296 10.679 1.3567 -1.6083 1.6888 5754TIP3 OH273835 9.888 2.012 3.416 0.3161 -0.2347 0.0590 5754TIP3 H173836 9.878 1.917 3.415 1.7086 -0.4079 -0.7378 5754TIP3 H273837 9.886 2.037 3.324 -1.3268 0.6950 0.3105 5755TIP3 OH273838 6.278 0.908 9.371 -0.8737 -0.1920 -0.0016 5755TIP3 H173839 6.195 0.948 9.393 -1.0563 -0.4316 -0.2468 5755TIP3 H273840 6.274 0.820 9.410 0.1263 0.5157 1.8567 5756TIP3 OH273841 0.235 3.346 11.791 -0.2049 -0.7684 -0.0369 5756TIP3 H173842 0.324 3.328 11.823 -0.2797 -1.6088 -0.2614 5756TIP3 H273843 0.179 3.288 11.843 -0.8187 0.8440 1.1603 5757TIP3 OH273844 8.567 9.320 11.701 -0.2739 -0.1326 -0.0868 5757TIP3 H173845 8.660 9.343 11.702 -0.7118 1.9001 -0.6677 5757TIP3 H273846 8.564 9.233 11.660 1.3226 -0.0197 -0.5045 5758TIP3 OH273847 7.031 3.221 0.233 -0.5221 0.5902 0.1718 5758TIP3 H173848 7.007 3.269 0.312 1.2005 2.5844 -0.4105 5758TIP3 H273849 7.110 3.173 0.257 -0.0568 1.1153 -0.2710 5759TIP3 OH273850 4.225 5.696 11.789 -0.6797 -0.4675 0.3602 5759TIP3 H173851 4.271 5.740 11.861 -1.8907 -0.6130 1.2506 5759TIP3 H273852 4.261 5.607 11.788 -0.2064 -0.2788 0.3672 5760TIP3 OH273853 1.011 7.230 0.294 -0.5095 0.4750 0.1069 5760TIP3 H173854 1.057 7.180 0.362 -1.4456 -0.5244 0.0490 5760TIP3 H273855 0.979 7.163 0.233 1.4385 1.4301 -2.0959 5761TIP3 OH273856 9.378 6.642 0.757 -0.0067 -0.4578 -0.1171 5761TIP3 H173857 9.439 6.570 0.742 0.9812 0.7134 -2.0377 5761TIP3 H273858 9.325 6.646 0.678 -1.8951 -0.7276 1.0562 5762TIP3 OH273859 5.378 4.726 0.963 -0.1613 -0.0337 -0.5869 5762TIP3 H173860 5.436 4.653 0.946 0.4399 -0.0618 1.3253 5762TIP3 H273861 5.304 4.714 0.903 0.4903 -1.5267 -1.1165 5763TIP3 OH273862 2.491 2.327 10.405 -0.1699 0.1785 0.5259 5763TIP3 H173863 2.474 2.421 10.410 -0.1004 0.1420 1.8986 5763TIP3 H273864 2.583 2.319 10.430 -0.0870 -0.2327 0.0941 5764TIP3 OH273865 3.275 3.088 10.720 -0.3117 0.6347 0.0438 5764TIP3 H173866 3.369 3.086 10.739 -0.2213 0.7528 -0.3928 5764TIP3 H273867 3.236 3.030 10.786 0.2701 -0.8682 -0.8935 5765TIP3 OH273868 2.580 11.354 10.420 0.2184 0.4408 0.2188 5765TIP3 H173869 2.521 11.280 10.401 0.7073 -0.0786 0.6927 5765TIP3 H273870 2.588 11.400 10.337 2.0420 -1.5811 -0.8224 5766TIP3 OH273871 4.477 8.140 12.745 -0.2252 -0.2903 -0.3592 5766TIP3 H173872 4.533 8.174 12.676 -0.1837 -2.0490 -1.2455 5766TIP3 H273873 4.397 8.191 12.739 0.8818 1.6438 0.3406 5767TIP3 OH273874 3.085 2.119 2.803 0.1558 -0.3825 0.0409 5767TIP3 H173875 3.043 2.178 2.739 -2.1712 -2.2692 -0.3458 5767TIP3 H273876 3.137 2.060 2.749 0.4173 -0.2787 0.1788 5768TIP3 OH273877 9.228 4.609 11.033 -0.3972 0.4112 -0.1372 5768TIP3 H173878 9.302 4.642 10.983 0.0381 1.7327 1.3019 5768TIP3 H273879 9.151 4.637 10.983 0.0249 1.7069 -0.0966 5769TIP3 OH273880 6.082 2.115 11.196 -0.3454 -0.2763 -0.2736 5769TIP3 H173881 6.112 2.152 11.113 1.8498 1.5851 1.2308 5769TIP3 H273882 6.076 2.021 11.180 1.6638 -0.1660 -2.0861 5770TIP3 OH273883 8.910 6.888 12.370 -0.2754 -0.8281 0.3444 5770TIP3 H173884 8.924 6.950 12.442 -2.0094 0.4259 -0.3353 5770TIP3 H273885 8.831 6.840 12.394 -1.0688 -0.1592 -0.8286 5771TIP3 OH273886 0.272 6.420 11.734 0.1208 0.4644 0.7023 5771TIP3 H173887 0.209 6.486 11.706 0.1104 -0.5403 -1.8791 5771TIP3 H273888 0.342 6.424 11.669 1.0061 -0.8366 1.5255 5772TIP3 OH273889 9.653 9.129 12.095 0.6629 -0.4125 -0.0567 5772TIP3 H173890 9.717 9.068 12.132 1.7452 0.1127 -0.9967 5772TIP3 H273891 9.627 9.089 12.011 -0.0455 -0.4863 0.1895 5773TIP3 OH273892 7.084 3.739 12.287 -0.4773 -0.1731 -0.4196 5773TIP3 H173893 7.059 3.702 12.202 -0.2337 -1.9680 0.2508 5773TIP3 H273894 7.079 3.666 12.348 0.4741 0.8103 0.9056 5774TIP3 OH273895 4.870 6.134 11.760 -0.1641 0.3867 -0.1373 5774TIP3 H173896 4.929 6.135 11.835 0.0596 1.7565 -0.3085 5774TIP3 H273897 4.787 6.099 11.795 1.0207 -2.7841 -0.1813 5775TIP3 OH273898 5.085 11.520 13.457 -0.0081 0.1719 0.1400 5775TIP3 H173899 5.036 11.455 13.408 -0.5063 -0.1869 1.0841 5775TIP3 H273900 5.165 11.533 13.406 -0.5996 -0.0143 -0.8628 5776TIP3 OH273901 0.565 4.908 8.770 0.2902 -0.5122 -0.0570 5776TIP3 H173902 0.604 4.992 8.746 0.7305 -0.3428 1.1780 5776TIP3 H273903 0.633 4.844 8.752 0.2049 -0.5281 -0.3321 5777TIP3 OH273904 2.681 0.386 8.631 -0.5633 -0.3212 -0.1303 5777TIP3 H173905 2.645 0.438 8.702 -1.3748 0.7441 -1.2705 5777TIP3 H273906 2.730 0.449 8.578 1.2557 -1.3565 0.2370 5778TIP3 OH273907 9.357 3.974 1.578 0.1648 0.6894 -0.0929 5778TIP3 H173908 9.269 4.004 1.599 -0.3357 0.2573 -1.5325 5778TIP3 H273909 9.414 4.048 1.604 -0.4333 0.4736 2.0904 5779TIP3 OH273910 8.355 8.241 1.954 0.4895 0.1544 0.5209 5779TIP3 H173911 8.441 8.278 1.970 0.3261 0.3077 1.0745 5779TIP3 H273912 8.329 8.204 2.039 0.4601 -0.8361 0.1002 5780TIP3 OH273913 8.330 10.210 11.682 -0.5768 -0.3207 0.0588 5780TIP3 H173914 8.236 10.223 11.664 -1.0466 -0.0476 2.3761 5780TIP3 H273915 8.333 10.131 11.736 0.5173 -0.2346 0.1389 5781TIP3 OH273916 3.479 0.575 1.617 0.2416 -1.1734 -0.1057 5781TIP3 H173917 3.449 0.638 1.682 -1.3633 -0.4751 -1.4248 5781TIP3 H273918 3.435 0.493 1.641 0.9731 -1.3533 0.6311 5782TIP3 OH273919 4.429 9.543 9.648 -1.1956 -0.4627 -0.0991 5782TIP3 H173920 4.458 9.452 9.640 0.7361 0.2154 -1.9553 5782TIP3 H273921 4.462 9.572 9.733 0.8964 -0.6889 -0.7623 5783TIP3 OH273922 5.071 0.656 12.194 0.1616 -0.1625 0.0278 5783TIP3 H173923 5.153 0.617 12.163 0.1839 0.3796 -0.6129 5783TIP3 H273924 5.009 0.640 12.122 -0.0261 0.3141 0.0836 5784TIP3 OH273925 8.287 0.741 13.388 -0.0684 -0.3773 0.5052 5784TIP3 H173926 8.300 0.721 13.481 -0.1609 1.1962 0.9021 5784TIP3 H273927 8.333 0.824 13.375 -0.5365 -0.2857 -0.7220 5785TIP3 OH273928 5.790 8.416 1.157 -0.3059 0.0377 0.0111 5785TIP3 H173929 5.850 8.429 1.083 -0.6231 0.5927 -0.1493 5785TIP3 H273930 5.744 8.335 1.136 -0.6725 0.3920 -0.5957 5786TIP3 OH273931 2.479 0.289 10.185 0.0952 -0.0986 -0.3328 5786TIP3 H173932 2.441 0.250 10.264 -2.5509 -0.1925 -1.5585 5786TIP3 H273933 2.488 0.381 10.207 1.9337 -0.5226 0.9467 5787TIP3 OH273934 5.727 0.648 11.110 0.3405 0.3531 0.2658 5787TIP3 H173935 5.794 0.694 11.060 0.0859 -0.1855 -0.5837 5787TIP3 H273936 5.740 0.556 11.089 -1.7616 0.3513 -1.3349 5788TIP3 OH273937 6.006 11.169 9.176 0.3449 0.4620 0.3061 5788TIP3 H173938 6.053 11.129 9.103 1.4043 -0.4415 1.4194 5788TIP3 H273939 5.946 11.100 9.206 1.5215 -0.0411 1.6545 5789TIP3 OH273940 9.521 9.280 1.847 0.3596 -0.1784 0.1511 5789TIP3 H173941 9.504 9.226 1.924 -0.3884 0.4283 0.4290 5789TIP3 H273942 9.610 9.314 1.860 -0.2939 1.1210 1.5163 5790TIP3 OH273943 3.171 5.895 11.510 0.0082 0.1840 -0.0404 5790TIP3 H173944 3.138 5.935 11.431 0.8064 1.1985 0.1201 5790TIP3 H273945 3.256 5.936 11.525 -0.3445 0.4022 1.6230 5791TIP3 OH273946 3.740 2.792 9.996 0.0481 0.0221 0.2827 5791TIP3 H173947 3.726 2.701 9.970 1.3707 0.5035 -2.5073 5791TIP3 H273948 3.661 2.838 9.967 0.9748 0.3300 -1.9853 5792TIP3 OH273949 1.040 2.801 12.783 -0.2821 1.0963 -0.3712 5792TIP3 H173950 1.085 2.884 12.795 0.8961 0.7239 -1.8864 5792TIP3 H273951 1.012 2.776 12.871 1.1798 2.0715 0.4126 5793TIP3 OH273952 3.499 3.936 4.087 0.1950 -0.0273 0.0588 5793TIP3 H173953 3.421 3.905 4.041 1.0244 0.1214 -1.4972 5793TIP3 H273954 3.475 3.931 4.180 -1.2176 -1.1805 -0.3260 5794TIP3 OH273955 4.291 5.877 12.594 -0.1341 -0.0247 -0.2157 5794TIP3 H173956 4.275 5.821 12.518 -0.7885 -1.5137 0.9712 5794TIP3 H273957 4.351 5.827 12.649 0.7816 1.2716 0.0419 5795TIP3 OH273958 0.468 3.757 9.616 -0.6000 0.4142 -0.1317 5795TIP3 H173959 0.431 3.677 9.654 -2.0020 0.9916 -0.1954 5795TIP3 H273960 0.468 3.820 9.689 1.9348 -0.0395 0.3327 5796TIP3 OH273961 4.130 7.470 8.478 0.0668 -0.6015 0.4491 5796TIP3 H173962 4.198 7.403 8.482 0.7047 0.0179 0.1624 5796TIP3 H273963 4.139 7.509 8.391 -2.0137 -1.8945 -0.4249 5797TIP3 OH273964 7.717 9.845 1.819 0.2189 0.2330 -0.0205 5797TIP3 H173965 7.738 9.770 1.874 0.7749 -0.0691 -0.6283 5797TIP3 H273966 7.673 9.808 1.743 -0.0083 0.5862 -0.0662 5798TIP3 OH273967 6.816 5.138 9.637 -0.0760 0.5158 -0.3161 5798TIP3 H173968 6.854 5.059 9.598 1.4808 1.1535 -0.1663 5798TIP3 H273969 6.769 5.180 9.565 -1.5324 -0.8646 -0.2321 5799TIP3 OH273970 2.859 2.490 1.920 -1.0630 -0.0625 -0.1977 5799TIP3 H173971 2.891 2.531 1.840 -1.6045 0.5500 -0.1047 5799TIP3 H273972 2.929 2.429 1.945 -0.4021 0.5508 -0.5172 5800TIP3 OH273973 10.940 9.410 9.710 0.0222 -0.5819 0.2843 5800TIP3 H173974 10.949 9.487 9.654 -1.2358 0.6389 1.6623 5800TIP3 H273975 10.933 9.336 9.650 0.7773 0.4249 -1.0880 5801TIP3 OH273976 5.573 1.818 3.495 -0.0239 -0.3553 0.7952 5801TIP3 H173977 5.652 1.807 3.442 0.7897 -1.4380 2.1713 5801TIP3 H273978 5.524 1.736 3.483 -0.9512 0.2953 -0.0274 5802TIP3 OH273979 2.510 8.568 12.341 0.2853 -0.5018 0.0400 5802TIP3 H173980 2.470 8.573 12.427 0.3165 1.2359 -0.0120 5802TIP3 H273981 2.438 8.582 12.280 0.6400 0.7978 -0.1105 5803TIP3 OH273982 2.887 3.556 8.847 0.1623 -0.3889 0.2005 5803TIP3 H173983 2.908 3.616 8.919 0.7226 -0.4676 0.1118 5803TIP3 H273984 2.951 3.578 8.779 0.7282 -1.4459 0.3699 5804TIP3 OH273985 10.676 6.843 2.709 0.0349 -0.0524 -0.1454 5804TIP3 H173986 10.720 6.908 2.765 -0.6514 -0.1611 0.5387 5804TIP3 H273987 10.587 6.838 2.744 -0.9570 1.1303 -2.2964 5805TIP3 OH273988 1.262 5.953 0.866 0.5526 -0.0743 0.3652 5805TIP3 H173989 1.267 6.047 0.848 0.1422 -0.0424 0.4103 5805TIP3 H273990 1.171 5.939 0.893 0.4783 -0.5706 -0.1308 5806TIP3 OH273991 5.897 9.257 9.674 -0.5853 0.0429 0.1162 5806TIP3 H173992 5.931 9.316 9.742 -1.3986 0.6030 0.0565 5806TIP3 H273993 5.911 9.169 9.709 1.1073 0.2361 -0.0055 5807TIP3 OH273994 6.573 10.254 12.612 -0.0372 0.7844 -0.0106 5807TIP3 H173995 6.630 10.280 12.540 0.4968 -0.1564 0.0476 5807TIP3 H273996 6.517 10.185 12.575 0.4868 0.0337 0.5469 5808TIP3 OH273997 3.453 4.517 13.438 -0.6653 0.3438 0.5135 5808TIP3 H173998 3.418 4.596 13.399 0.2463 0.7774 0.5410 5808TIP3 H273999 3.472 4.459 13.364 1.4354 1.3157 0.2116 5809TIP3 OH274000 1.817 10.831 10.706 0.6611 -0.0114 -0.2665 5809TIP3 H174001 1.834 10.778 10.628 0.9298 -0.6242 0.2045 5809TIP3 H274002 1.902 10.837 10.750 1.0689 2.2855 -1.1973 5810TIP3 OH274003 5.312 9.622 9.283 0.0543 0.0939 -0.1420 5810TIP3 H174004 5.264 9.607 9.201 1.5402 -0.1257 -0.9989 5810TIP3 H274005 5.271 9.562 9.346 0.5864 -1.6987 -1.4222 5811TIP3 OH274006 1.857 0.335 12.178 0.3542 0.0595 0.0947 5811TIP3 H174007 1.943 0.342 12.219 0.3938 -1.3593 0.2995 5811TIP3 H274008 1.798 0.376 12.241 0.6333 -0.6646 0.8481 5812TIP3 OH274009 0.085 3.622 0.579 -0.3273 -0.3886 0.1410 5812TIP3 H174010 0.113 3.597 0.666 0.5691 2.2477 0.6902 5812TIP3 H274011 0.138 3.569 0.520 -0.7900 -2.0376 1.1545 5813TIP3 OH274012 0.843 0.155 12.210 -0.0866 -0.0220 -0.0062 5813TIP3 H174013 0.849 0.138 12.116 -0.8260 -2.3357 0.3131 5813TIP3 H274014 0.931 0.139 12.243 -0.1040 -0.3858 -0.1344 5814TIP3 OH274015 11.410 3.703 0.955 0.1761 -0.3325 -0.2254 5814TIP3 H174016 11.341 3.646 0.921 -1.0253 1.2601 -0.5755 5814TIP3 H274017 11.433 3.759 0.881 1.4149 -0.4407 0.0707 5815TIP3 OH274018 3.569 0.068 12.877 0.3290 -0.4335 0.7292 5815TIP3 H174019 3.652 0.090 12.836 -0.4130 0.4619 -0.3653 5815TIP3 H274020 3.589 0.061 12.970 1.5281 0.2354 0.5412 5816TIP3 OH274021 0.120 2.084 2.107 -0.1884 0.1403 -0.4264 5816TIP3 H174022 0.111 2.153 2.172 0.0538 -1.4742 1.4248 5816TIP3 H274023 0.215 2.079 2.091 -0.1726 0.0162 -0.2966 5817TIP3 OH274024 2.332 7.002 10.166 -0.1690 0.0752 -0.0648 5817TIP3 H174025 2.264 7.040 10.111 -0.7448 0.7679 1.0715 5817TIP3 H274026 2.287 6.930 10.212 -0.5178 1.2764 1.5779 5818TIP3 OH274027 1.524 7.305 11.589 0.1319 0.2792 0.1427 5818TIP3 H174028 1.450 7.263 11.634 1.5255 -1.0395 1.2915 5818TIP3 H274029 1.487 7.386 11.553 -2.3123 -1.1425 -0.8317 5819TIP3 OH274030 1.430 6.642 10.636 0.3868 0.3256 -0.0272 5819TIP3 H174031 1.412 6.695 10.558 2.8532 0.5941 -0.5121 5819TIP3 H274032 1.407 6.699 10.709 0.4701 1.0510 -0.5573 5820TIP3 OH274033 1.821 9.509 9.081 0.3578 0.3823 -0.2771 5820TIP3 H174034 1.760 9.569 9.039 -0.1617 -0.8029 -1.2898 5820TIP3 H274035 1.864 9.561 9.148 -0.8341 1.5867 -0.4112 5821TIP3 OH274036 3.579 5.016 2.176 0.0886 0.2003 0.4186 5821TIP3 H174037 3.671 5.039 2.186 0.2737 -1.5925 4.0463 5821TIP3 H274038 3.577 4.953 2.104 1.6163 0.5212 0.0694 5822TIP3 OH274039 2.863 4.517 12.609 0.2419 -0.4545 -0.7042 5822TIP3 H174040 2.933 4.462 12.573 0.9650 -0.5673 0.8015 5822TIP3 H274041 2.824 4.463 12.678 -1.1312 -0.2605 -1.3077 5823TIP3 OH274042 9.457 9.142 0.795 -0.2029 -0.3245 0.1521 5823TIP3 H174043 9.431 9.115 0.883 0.0077 -1.3388 -0.0900 5823TIP3 H274044 9.546 9.107 0.784 -0.4750 -0.7731 -0.6993 5824TIP3 OH274045 0.522 10.056 11.011 0.8188 -0.3663 -0.3387 5824TIP3 H174046 0.504 10.093 10.924 -0.3538 -0.3076 -0.0869 5824TIP3 H274047 0.438 10.017 11.038 0.5479 1.4054 1.6435 5825TIP3 OH274048 1.233 1.860 13.599 -0.2765 0.0874 -0.4091 5825TIP3 H174049 1.251 1.939 13.650 -0.4353 -0.1785 0.0596 5825TIP3 H274050 1.238 1.889 13.508 -2.2756 1.0932 -0.2517 5826TIP3 OH274051 7.571 3.834 2.192 0.2225 -0.6426 -0.3670 5826TIP3 H174052 7.603 3.876 2.272 -1.1903 0.1484 -0.1865 5826TIP3 H274053 7.572 3.904 2.126 -0.2782 -0.8295 -0.5777 5827TIP3 OH274054 4.900 8.165 8.980 -0.2812 -0.1838 0.3108 5827TIP3 H174055 4.887 8.242 9.035 1.6557 0.7117 -0.4105 5827TIP3 H274056 4.952 8.196 8.906 0.0154 -2.0532 -0.3207 5828TIP3 OH274057 6.249 0.933 13.451 -0.5625 -0.0801 0.5540 5828TIP3 H174058 6.223 0.961 13.363 0.4972 1.0510 0.5598 5828TIP3 H274059 6.296 1.009 13.486 0.7967 -1.2445 1.3220 5829TIP3 OH274060 8.588 6.543 10.921 0.3131 0.3939 0.2633 5829TIP3 H174061 8.637 6.623 10.937 -2.0724 1.7750 1.1753 5829TIP3 H274062 8.509 6.573 10.876 0.2755 -1.7288 -1.2183 5830TIP3 OH274063 1.488 6.800 1.278 0.2315 -0.0765 0.4251 5830TIP3 H174064 1.507 6.817 1.186 0.5266 -0.0039 0.4994 5830TIP3 H274065 1.433 6.721 1.277 0.0570 0.0483 0.1748 5831TIP3 OH274066 6.888 9.445 2.368 0.1476 -0.4047 0.5113 5831TIP3 H174067 6.966 9.443 2.312 -0.4622 1.0790 -0.4730 5831TIP3 H274068 6.852 9.356 2.363 0.2914 -0.4046 -1.2448 5832TIP3 OH274069 0.229 3.813 10.225 -0.9480 -0.4051 0.1514 5832TIP3 H174070 0.321 3.790 10.236 -0.7823 -0.0375 -0.4155 5832TIP3 H274071 0.190 3.739 10.179 -0.2916 0.6006 -2.1995 5833TIP3 OH274072 3.684 6.460 1.514 -0.4454 0.5799 -0.9171 5833TIP3 H174073 3.741 6.531 1.545 -0.8022 1.3258 -1.9277 5833TIP3 H274074 3.744 6.399 1.471 -0.2917 0.9194 -1.1916 5834TIP3 OH274075 0.297 4.990 8.732 -0.7383 -0.6514 -0.2684 5834TIP3 H174076 0.392 4.976 8.739 -0.5914 0.3357 0.0064 5834TIP3 H274077 0.286 5.083 8.753 -1.9006 -1.0321 0.9715 5835TIP3 OH274078 1.030 1.072 11.441 -0.2592 -0.4885 -0.1311 5835TIP3 H174079 1.118 1.095 11.472 0.1275 -1.3146 -0.5722 5835TIP3 H274080 1.007 0.994 11.490 -1.1861 0.2942 0.7148 5836TIP3 OH274081 8.021 8.751 10.030 -0.1202 -0.2692 0.4505 5836TIP3 H174082 7.931 8.749 10.000 0.6504 -1.8589 -2.0299 5836TIP3 H274083 8.025 8.686 10.101 -1.0068 0.2677 1.0120 5837TIP3 OH274084 10.532 10.664 12.457 0.1719 0.6922 -0.0427 5837TIP3 H174085 10.561 10.692 12.371 -1.2079 1.1102 -0.3939 5837TIP3 H274086 10.569 10.577 12.468 -1.0624 -0.0975 -1.8076 5838TIP3 OH274087 4.092 9.508 9.237 0.0200 -0.2300 -0.3238 5838TIP3 H174088 4.021 9.563 9.203 0.8406 1.4197 0.4780 5838TIP3 H274089 4.127 9.464 9.160 -0.4580 0.6515 -1.0684 5839TIP3 OH274090 0.915 6.196 8.494 -0.6053 0.2630 0.0285 5839TIP3 H174091 0.916 6.263 8.425 -1.3621 0.1408 -0.1035 5839TIP3 H274092 1.006 6.165 8.498 -0.3680 0.8933 -0.3021 5840TIP3 OH274093 5.474 6.051 9.018 -0.0261 -0.2464 -0.3744 5840TIP3 H174094 5.471 6.079 8.926 -0.7427 3.1012 0.5602 5840TIP3 H274095 5.566 6.061 9.043 -0.3042 1.7392 0.0080 5841TIP3 OH274096 1.271 3.921 11.396 -0.1871 -0.0988 -0.3454 5841TIP3 H174097 1.347 3.890 11.446 -1.5220 0.1890 1.9703 5841TIP3 H274098 1.195 3.895 11.448 -1.5436 3.2361 -0.4400 5842TIP3 OH274099 4.469 0.970 0.933 -0.3817 -0.3288 0.3682 5842TIP3 H174100 4.496 1.017 0.854 0.7819 -1.2669 0.1725 5842TIP3 H274101 4.411 0.901 0.901 0.4660 -1.0084 0.2408 5843TIP3 OH274102 3.778 4.593 11.604 -0.0152 0.6326 0.3609 5843TIP3 H174103 3.768 4.658 11.673 3.0797 -0.1963 1.7872 5843TIP3 H274104 3.783 4.510 11.650 0.1722 -0.1527 -1.0258 5844TIP3 OH274105 11.071 5.730 8.962 -0.2414 0.0129 -0.9602 5844TIP3 H174106 11.119 5.760 8.885 0.8689 0.5034 -0.1126 5844TIP3 H274107 11.076 5.803 9.023 -0.3357 -0.6772 -0.0967 5845TIP3 OH274108 8.207 9.916 9.745 -0.0933 0.2186 -0.2413 5845TIP3 H174109 8.164 9.882 9.824 -2.4542 -0.4291 -1.7228 5845TIP3 H274110 8.246 9.839 9.704 -1.6009 -0.0020 -1.3067 5846TIP3 OH274111 10.694 6.340 0.178 0.0277 0.1670 0.4428 5846TIP3 H174112 10.759 6.279 0.144 -1.4449 -1.3352 0.1947 5846TIP3 H274113 10.732 6.371 0.260 1.0482 -0.6702 0.3188 5847TIP3 OH274114 5.933 8.123 13.023 0.1184 0.0367 0.4446 5847TIP3 H174115 6.026 8.113 13.039 0.0804 -0.4472 0.3739 5847TIP3 H274116 5.919 8.218 13.017 0.8283 0.0635 -0.8959 5848TIP3 OH274117 7.653 10.461 12.828 0.1029 -0.4483 0.1289 5848TIP3 H174118 7.737 10.416 12.840 0.3860 0.0882 0.1621 5848TIP3 H274119 7.671 10.552 12.850 -0.6746 -0.4704 0.9249 5849TIP3 OH274120 4.096 5.434 2.227 -0.2763 -0.0644 0.4499 5849TIP3 H174121 4.114 5.519 2.188 -0.2012 1.0781 2.8111 5849TIP3 H274122 4.181 5.390 2.230 -0.0436 0.3935 0.5926 5850TIP3 OH274123 10.135 6.926 8.571 -0.1177 -0.1505 -0.1166 5850TIP3 H174124 10.215 6.931 8.520 -0.2502 -2.1739 -0.6084 5850TIP3 H274125 10.081 6.862 8.525 -2.1465 1.2898 0.0808 5851TIP3 OH274126 5.286 9.647 0.192 -0.0497 -0.2657 0.2741 5851TIP3 H174127 5.215 9.610 0.140 0.2263 0.1149 -0.3874 5851TIP3 H274128 5.290 9.592 0.271 0.9918 -2.3352 -1.1220 5852TIP3 OH274129 3.113 1.291 9.798 -0.0232 0.5446 0.3741 5852TIP3 H174130 3.089 1.211 9.844 1.3829 0.1652 0.4952 5852TIP3 H274131 3.168 1.340 9.860 0.6639 0.7191 -0.3427 5853TIP3 OH274132 3.070 8.658 0.727 -0.2006 -0.0727 -0.3147 5853TIP3 H174133 3.154 8.674 0.684 -0.4310 -0.1634 -0.8100 5853TIP3 H274134 3.075 8.567 0.757 -0.1805 -0.1305 -0.4892 5854TIP3 OH274135 2.266 2.665 9.430 -0.1854 0.0813 -0.3928 5854TIP3 H174136 2.301 2.708 9.508 -2.4712 0.9716 0.2282 5854TIP3 H274137 2.272 2.732 9.362 -3.5561 1.5244 0.5257 5855TIP3 OH274138 8.963 10.113 10.258 -0.1556 0.6542 0.2076 5855TIP3 H174139 9.046 10.136 10.299 -0.2408 0.1209 0.7000 5855TIP3 H274140 8.911 10.076 10.330 -0.9604 1.3231 -0.0078 5856TIP3 OH274141 10.320 1.069 10.448 0.1559 0.0285 0.2618 5856TIP3 H174142 10.372 1.100 10.374 -0.7668 0.0151 -0.4069 5856TIP3 H274143 10.293 1.149 10.493 -0.3162 0.1019 -0.1422 5857TIP3 OH274144 3.914 2.096 11.436 0.7312 -0.0083 -0.0025 5857TIP3 H174145 3.838 2.038 11.430 0.2054 0.7513 -1.1332 5857TIP3 H274146 3.984 2.046 11.394 -0.0370 0.6028 -2.1907 5858TIP3 OH274147 5.159 11.611 8.873 0.0585 -0.7570 -0.4474 5858TIP3 H174148 5.077 11.649 8.843 -0.3793 -0.8903 0.5199 5858TIP3 H274149 5.176 11.540 8.811 -0.4543 -0.6016 -0.7774 5859TIP3 OH274150 8.265 6.095 11.395 -0.3735 0.1209 -0.6244 5859TIP3 H174151 8.277 6.045 11.476 -0.0651 -0.2232 -0.8783 5859TIP3 H274152 8.193 6.050 11.350 0.3587 -0.5211 -1.1735 5860TIP3 OH274153 1.575 9.969 12.658 -0.0020 -0.2785 -0.3014 5860TIP3 H174154 1.479 9.974 12.658 0.0419 1.3703 0.3772 5860TIP3 H274155 1.601 10.006 12.742 1.2519 0.3599 -0.9304 5861TIP3 OH274156 11.583 6.490 10.771 0.2586 0.0645 -0.0114 5861TIP3 H174157 11.589 6.413 10.714 1.4148 0.8578 -0.9991 5861TIP3 H274158 11.606 6.564 10.716 -0.0075 1.0416 1.1343 5862TIP3 OH274159 4.880 0.104 9.576 0.4320 0.0018 -0.3456 5862TIP3 H174160 4.920 0.089 9.661 -2.3599 0.1170 1.1049 5862TIP3 H274161 4.859 0.197 9.575 1.2393 0.1948 -1.5758 5863TIP3 OH274162 9.897 11.283 13.159 0.0840 -0.1886 0.0665 5863TIP3 H174163 9.840 11.321 13.225 -1.0178 0.8908 -1.4432 5863TIP3 H274164 9.963 11.350 13.143 0.7865 -0.7425 0.5615 5864TIP3 OH274165 7.939 8.488 13.251 -0.0910 -0.3960 -0.1085 5864TIP3 H174166 8.013 8.486 13.312 0.3514 2.7850 -0.3424 5864TIP3 H274167 7.957 8.420 13.187 2.4248 -0.0028 0.1083 5865TIP3 OH274168 11.297 7.194 11.130 0.3334 -0.1793 -0.3851 5865TIP3 H174169 11.257 7.237 11.206 -1.2135 -0.0973 -1.2091 5865TIP3 H274170 11.382 7.237 11.120 0.8505 -0.5864 1.6368 5866TIP3 OH274171 10.511 4.309 11.645 0.0127 -0.9217 0.4175 5866TIP3 H174172 10.593 4.326 11.691 -0.1558 -0.8289 0.6900 5866TIP3 H274173 10.469 4.395 11.639 -0.3092 -1.0516 0.7627 5867TIP3 OH274174 4.032 7.894 13.504 -0.7612 -0.1668 1.3956 5867TIP3 H174175 3.961 7.867 13.445 -0.2347 -1.6714 1.4191 5867TIP3 H274176 4.005 7.981 13.535 -1.4456 0.3154 -0.4206 5868TIP3 OH274177 2.290 6.636 0.728 -0.1481 0.3280 -0.1752 5868TIP3 H174178 2.238 6.716 0.724 1.4044 1.4622 1.0906 5868TIP3 H274179 2.280 6.596 0.642 0.0439 2.5329 -1.2716 5869TIP3 OH274180 2.597 7.695 12.665 -0.2282 -0.2038 0.5734 5869TIP3 H174181 2.563 7.725 12.581 0.4089 -2.0242 -0.3892 5869TIP3 H274182 2.565 7.759 12.728 -2.1071 0.3291 -0.8191 5870TIP3 OH274183 1.803 0.067 12.229 -0.6601 0.1797 0.0820 5870TIP3 H174184 1.808 0.037 12.138 0.3172 -1.1777 0.5444 5870TIP3 H274185 1.841 0.155 12.227 1.7163 -0.7839 -0.4614 5871TIP3 OH274186 9.742 8.386 13.130 -0.0901 0.0618 -0.0899 5871TIP3 H174187 9.822 8.429 13.159 -0.2683 2.3687 -2.6465 5871TIP3 H274188 9.679 8.403 13.200 1.5844 -2.0457 2.1039 5872TIP3 OH274189 7.846 6.835 8.570 0.3784 0.4175 -0.4527 5872TIP3 H174190 7.764 6.882 8.586 -0.1259 -1.2185 2.8582 5872TIP3 H274191 7.835 6.753 8.620 3.3061 -0.6952 -1.4635 5873TIP3 OH274192 5.854 7.271 9.346 -0.1735 0.1627 0.6493 5873TIP3 H174193 5.873 7.363 9.331 -0.6697 0.5682 2.2717 5873TIP3 H274194 5.940 7.232 9.366 -0.0487 0.4138 0.6079 5874TIP3 OH274195 5.128 3.324 3.414 -0.3292 -0.5914 -0.1450 5874TIP3 H174196 5.195 3.295 3.476 -0.2938 0.6958 0.4354 5874TIP3 H274197 5.045 3.294 3.452 -0.1139 -2.2675 -0.9099 5875TIP3 OH274198 4.821 8.977 10.205 -0.0275 -0.2998 -0.4719 5875TIP3 H174199 4.844 9.018 10.289 0.4255 0.4013 -0.9224 5875TIP3 H274200 4.846 9.043 10.139 -1.4500 -0.3584 -1.0950 5876TIP3 OH274201 1.914 8.339 2.059 0.0955 0.3191 -0.0191 5876TIP3 H174202 2.008 8.338 2.081 -0.1674 -0.1744 1.1262 5876TIP3 H274203 1.910 8.301 1.971 0.8716 -0.6248 0.3386 5877TIP3 OH274204 2.211 2.424 9.552 -0.0888 -0.3040 0.0015 5877TIP3 H174205 2.254 2.495 9.505 -0.6131 -0.4533 -0.7115 5877TIP3 H274206 2.275 2.353 9.552 0.2663 0.0117 0.3320 5878TIP3 OH274207 2.750 5.996 0.775 0.4487 0.0755 0.0111 5878TIP3 H174208 2.723 6.086 0.793 1.1717 0.4715 -0.7848 5878TIP3 H274209 2.689 5.966 0.707 0.9768 0.4070 -0.6201 5879TIP3 OH274210 10.930 1.790 1.836 0.4138 0.0660 -0.1149 5879TIP3 H174211 10.924 1.797 1.741 -1.2158 1.6119 0.0645 5879TIP3 H274212 10.956 1.699 1.851 0.0864 -0.3866 -2.0063 5880TIP3 OH274213 1.593 4.784 0.051 -0.6964 -0.7104 -0.0055 5880TIP3 H174214 1.677 4.786 0.005 -1.4520 0.8511 -1.4273 5880TIP3 H274215 1.611 4.735 0.131 2.1542 1.4653 0.8589 5881TIP3 OH274216 0.244 2.819 2.899 -0.0116 -0.7911 -0.3911 5881TIP3 H174217 0.162 2.862 2.923 0.7815 0.2555 0.5720 5881TIP3 H274218 0.234 2.797 2.806 -1.5662 -1.1627 -0.1534 5882TIP3 OH274219 6.104 8.215 12.335 -0.1229 -0.3288 -0.1720 5882TIP3 H174220 6.150 8.212 12.419 -2.6747 1.1720 1.4392 5882TIP3 H274221 6.091 8.123 12.311 2.1110 -0.7763 0.1689 5883TIP3 OH274222 0.313 1.780 11.198 -0.3236 0.5332 -0.6429 5883TIP3 H174223 0.269 1.863 11.181 1.0221 1.0404 -1.8573 5883TIP3 H274224 0.382 1.801 11.261 1.7626 0.9759 -2.9405 5884TIP3 OH274225 1.029 9.472 9.018 -0.0669 -0.1352 0.2731 5884TIP3 H174226 0.966 9.543 9.030 1.1075 1.1582 -0.9110 5884TIP3 H274227 1.021 9.419 9.097 -1.1785 1.1372 1.0481 5885TIP3 OH274228 1.953 9.970 2.182 -0.2642 -0.3046 -0.1007 5885TIP3 H174229 1.898 9.924 2.118 0.4633 1.1132 -1.8127 5885TIP3 H274230 1.954 10.061 2.153 -0.7585 0.6341 2.5717 5886TIP3 OH274231 5.373 4.118 11.738 0.5432 -0.6793 -0.2164 5886TIP3 H174232 5.380 4.052 11.669 1.3727 -1.0953 0.2625 5886TIP3 H274233 5.428 4.190 11.707 1.1535 -0.9856 0.1365 5887TIP3 OH274234 11.224 11.486 3.903 -0.4673 0.8462 -0.6349 5887TIP3 H174235 11.163 11.481 3.977 1.4619 -1.3684 0.9540 5887TIP3 H274236 11.290 11.550 3.931 -0.3999 0.9486 -1.0236 5888TIP3 OH274237 3.281 3.030 12.755 -0.0665 0.3484 -0.0121 5888TIP3 H174238 3.275 3.071 12.668 -0.1003 0.2675 -0.0482 5888TIP3 H274239 3.374 3.012 12.767 -0.0774 0.2351 -0.0910 5889TIP3 OH274240 6.854 1.854 10.107 -0.1908 -0.5942 0.3284 5889TIP3 H174241 6.857 1.877 10.200 -0.2884 -1.9475 0.6915 5889TIP3 H274242 6.908 1.775 10.100 -0.7859 -0.9373 -0.6154 5890TIP3 OH274243 3.485 8.065 9.512 -0.2054 -0.1109 0.1900 5890TIP3 H174244 3.416 8.002 9.492 -0.7149 0.0413 1.3831 5890TIP3 H274245 3.543 8.019 9.572 -0.2524 0.3570 0.5985 5891TIP3 OH274246 8.723 4.421 8.223 0.1638 -0.2169 0.4527 5891TIP3 H174247 8.734 4.328 8.244 1.3339 0.2738 2.2564 5891TIP3 H274248 8.802 4.445 8.176 0.5365 0.1818 1.2661 5892TIP3 OH274249 4.240 11.147 13.087 0.1355 0.5184 0.3051 5892TIP3 H174250 4.149 11.125 13.068 -0.1133 1.2326 0.6186 5892TIP3 H274251 4.289 11.116 13.010 -0.4478 0.6528 -0.1275 5893TIP3 OH274252 5.699 8.217 10.034 -0.2298 0.3099 0.2563 5893TIP3 H174253 5.620 8.168 10.054 -0.5286 0.5859 -0.2261 5893TIP3 H274254 5.768 8.151 10.026 -0.4820 0.0394 0.3313 5894TIP3 OH274255 3.843 7.466 8.948 -0.3850 -0.3528 -0.1004 5894TIP3 H174256 3.783 7.474 8.874 -1.4402 -0.4486 0.7272 5894TIP3 H274257 3.787 7.470 9.025 0.8014 0.6774 0.7302 5895TIP3 OH274258 10.415 1.233 10.193 -0.0938 -0.1389 -0.0191 5895TIP3 H174259 10.456 1.310 10.233 0.5721 -0.2408 -0.4755 5895TIP3 H274260 10.450 1.231 10.104 -0.3393 -0.8003 -0.1104 5896TIP3 OH274261 9.487 6.400 9.530 -0.0178 -0.0281 0.0580 5896TIP3 H174262 9.431 6.456 9.476 -0.5807 -0.0786 0.5764 5896TIP3 H274263 9.513 6.329 9.471 1.2608 1.1155 -0.8031 5897TIP3 OH274264 5.765 8.234 9.744 0.0905 -0.1970 0.4647 5897TIP3 H174265 5.687 8.183 9.766 -1.2809 1.3902 -0.5074 5897TIP3 H274266 5.772 8.299 9.814 1.0358 -0.8171 0.9686 5898TIP3 OH274267 9.377 0.951 11.915 -0.2611 0.3630 0.3516 5898TIP3 H174268 9.381 0.861 11.948 1.4318 0.6406 0.9745 5898TIP3 H274269 9.300 0.988 11.959 1.5537 0.5371 3.6615 5899TIP3 OH274270 9.160 7.127 12.232 -0.1506 0.1170 -0.0272 5899TIP3 H174271 9.153 7.037 12.201 -2.2558 -0.8686 2.8371 5899TIP3 H274272 9.076 7.144 12.276 0.1093 3.5713 -0.5823 5900TIP3 OH274273 6.016 3.677 10.575 -0.3614 0.2822 0.5755 5900TIP3 H174274 6.094 3.625 10.596 -0.7701 -0.2239 0.8558 5900TIP3 H274275 6.026 3.757 10.628 1.1036 1.2851 -1.1134 5901TIP3 OH274276 2.264 9.601 10.263 -0.4158 0.5686 0.1460 5901TIP3 H174277 2.283 9.690 10.293 -0.0717 0.5779 -0.0973 5901TIP3 H274278 2.262 9.606 10.168 0.0895 0.2213 0.1142 5902TIP3 OH274279 6.945 9.366 9.994 0.8480 0.5816 -0.4819 5902TIP3 H174280 6.934 9.408 9.909 1.5417 1.9976 0.1001 5902TIP3 H274281 6.948 9.438 10.057 2.3920 -0.2872 0.5206 5903TIP3 OH274282 5.185 8.104 12.002 -0.2432 -0.3317 -0.1680 5903TIP3 H174283 5.185 8.164 11.928 0.6866 -1.5851 -1.2437 5903TIP3 H274284 5.179 8.160 12.079 -1.0503 1.0222 -1.1732 5904TIP3 OH274285 6.844 9.585 2.056 -0.2307 -0.5491 -0.0855 5904TIP3 H174286 6.907 9.521 2.020 0.6714 -0.2223 0.8496 5904TIP3 H274287 6.778 9.595 1.988 2.0062 0.9465 -2.2112 5905TIP3 OH274288 4.452 6.012 11.059 0.6913 0.0173 0.0502 5905TIP3 H174289 4.469 5.947 10.991 -0.4598 0.5117 -0.7532 5905TIP3 H274290 4.418 6.088 11.011 -1.5945 -0.1322 1.2899 5906TIP3 OH274291 0.978 8.748 9.330 -0.0199 0.1554 -0.3060 5906TIP3 H174292 0.993 8.702 9.413 -0.4278 -0.0366 -0.3381 5906TIP3 H274293 1.057 8.729 9.278 0.3922 0.5612 0.1629 5907TIP3 OH274294 8.602 4.291 2.050 0.3284 0.0998 -0.0312 5907TIP3 H174295 8.675 4.232 2.031 2.0319 1.2600 2.3809 5907TIP3 H274296 8.620 4.369 1.999 -0.4050 -0.3506 -1.0252 5908TIP3 OH274297 9.583 6.296 10.363 0.4660 0.4011 0.3845 5908TIP3 H174298 9.591 6.382 10.404 -1.4915 -0.4869 2.8602 5908TIP3 H274299 9.613 6.235 10.429 -0.5778 -0.9910 -0.3783 5909TIP3 OH274300 3.115 10.737 10.549 0.0421 0.3091 -0.0778 5909TIP3 H174301 3.164 10.732 10.632 -1.1497 -2.2057 0.5695 5909TIP3 H274302 3.025 10.754 10.575 -0.1925 0.4200 -0.9311 5910TIP3 OH274303 4.826 8.047 11.663 -0.7136 0.0598 0.1649 5910TIP3 H174304 4.794 8.047 11.572 1.1062 1.0120 -0.5162 5910TIP3 H274305 4.921 8.046 11.655 -0.5187 -0.1162 2.0887 5911TIP3 OH274306 9.138 1.625 0.604 -0.0779 -0.3853 -0.6452 5911TIP3 H174307 9.190 1.553 0.640 0.5808 -0.8425 -2.3682 5911TIP3 H274308 9.170 1.703 0.649 -0.3668 -1.0726 0.8078 5912TIP3 OH274309 0.605 4.067 9.669 0.2757 0.9784 -0.1677 5912TIP3 H174310 0.657 4.145 9.650 -0.4041 1.3998 -0.3534 5912TIP3 H274311 0.608 4.016 9.587 2.4948 -0.2743 0.6186 5913TIP3 OH274312 5.126 8.091 12.967 -0.0177 -0.6271 -0.1762 5913TIP3 H174313 5.170 8.084 13.052 -1.6048 -1.2347 0.6226 5913TIP3 H274314 5.077 8.009 12.958 -3.2158 1.0768 0.2778 5914TIP3 OH274315 5.244 11.359 11.950 -0.2026 -0.3191 0.2390 5914TIP3 H174316 5.228 11.324 12.038 -0.0725 -1.0103 -0.0059 5914TIP3 H274317 5.160 11.350 11.905 0.1015 -1.3067 -0.1540 5915TIP3 OH274318 5.237 0.937 8.997 0.4177 0.5891 0.1972 5915TIP3 H174319 5.148 0.927 8.963 0.2425 0.4980 0.6702 5915TIP3 H274320 5.288 0.967 8.922 0.1850 -0.2504 -0.3113 5916TIP3 OH274321 8.420 2.486 10.200 0.3426 -0.2403 0.2121 5916TIP3 H174322 8.394 2.437 10.278 -2.7814 0.1673 -0.4587 5916TIP3 H274323 8.340 2.494 10.148 1.8573 1.2584 -2.0961 5917TIP3 OH274324 3.559 1.472 9.414 0.3137 -0.1555 0.1487 5917TIP3 H174325 3.492 1.421 9.366 -0.8506 1.1920 0.2720 5917TIP3 H274326 3.531 1.563 9.403 0.2863 0.2491 2.9459 5918TIP3 OH274327 9.555 7.090 11.291 0.3358 0.0283 0.3019 5918TIP3 H174328 9.631 7.103 11.348 -0.7587 -0.0528 1.8389 5918TIP3 H274329 9.591 7.091 11.202 2.0371 0.6035 0.9601 5919TIP3 OH274330 10.681 8.807 8.873 0.0809 -0.0112 -0.3213 5919TIP3 H174331 10.752 8.825 8.935 -0.9366 -0.2820 0.9583 5919TIP3 H274332 10.725 8.766 8.798 1.5120 1.5148 -0.3706 5920TIP3 OH274333 3.023 5.115 0.659 -0.2121 0.4368 -0.1367 5920TIP3 H174334 2.943 5.084 0.701 0.2897 -0.3343 0.2575 5920TIP3 H274335 3.088 5.047 0.676 0.0598 0.1608 -2.0038 5921TIP3 OH274336 9.378 9.177 8.742 0.1796 -0.5039 -0.2090 5921TIP3 H174337 9.433 9.123 8.685 0.5320 0.9493 -1.2971 5921TIP3 H274338 9.310 9.211 8.685 0.3349 0.7115 0.2978 5922TIP3 OH274339 3.425 10.844 8.831 -0.1086 0.6130 0.6717 5922TIP3 H174340 3.405 10.799 8.913 1.9721 0.3537 1.1095 5922TIP3 H274341 3.390 10.786 8.763 1.1730 -0.9967 1.2882 5923TIP3 OH274342 4.622 9.121 11.173 0.3132 0.1609 -0.1691 5923TIP3 H174343 4.653 9.195 11.224 -1.4535 0.7135 0.1678 5923TIP3 H274344 4.557 9.079 11.228 1.5491 -1.9093 -0.2002 5924TIP3 OH274345 3.410 7.632 9.820 0.1136 0.0473 -0.2258 5924TIP3 H174346 3.374 7.636 9.732 1.1109 1.6735 -0.6025 5924TIP3 H274347 3.388 7.544 9.851 -0.8232 -0.3225 -1.8323 5925TIP3 OH274348 2.667 10.964 11.151 -0.3664 -0.1152 -0.3230 5925TIP3 H174349 2.661 10.933 11.061 -1.9552 0.7135 -0.5382 5925TIP3 H274350 2.720 10.897 11.196 0.7647 -0.3403 -1.9252 5926TIP3 OH274351 11.407 7.026 1.134 0.2394 -0.1447 0.1810 5926TIP3 H174352 11.323 6.983 1.116 0.3601 -0.7837 1.0375 5926TIP3 H274353 11.384 7.101 1.190 0.2300 -0.2744 0.3509 5927TIP3 OH274354 5.487 6.238 10.915 -0.1143 0.6179 -0.0386 5927TIP3 H174355 5.422 6.172 10.938 0.1201 0.5790 0.5354 5927TIP3 H274356 5.489 6.238 10.820 1.2865 -1.6462 -0.0974 5928TIP3 OH274357 6.139 1.287 11.420 0.3213 0.2929 0.4428 5928TIP3 H174358 6.201 1.246 11.480 2.2281 1.8117 -0.3612 5928TIP3 H274359 6.086 1.344 11.475 -0.1281 -0.7407 1.0989 5929TIP3 OH274360 0.281 0.102 10.968 -0.3648 -0.5069 -0.1109 5929TIP3 H174361 0.254 0.152 11.045 0.1028 0.1189 -0.3493 5929TIP3 H274362 0.306 0.168 10.904 0.7314 -1.0471 -0.2643 5930TIP3 OH274363 10.199 6.002 10.143 1.2022 0.2782 -0.5329 5930TIP3 H174364 10.257 5.963 10.208 0.7442 -2.9287 -1.8559 5930TIP3 H274365 10.184 5.932 10.079 -2.4013 1.6183 -1.3917 5931TIP3 OH274366 10.326 11.074 10.329 -0.0419 -0.3311 -0.1312 5931TIP3 H174367 10.304 11.056 10.238 -0.9345 -0.5307 0.1183 5931TIP3 H274368 10.280 11.006 10.379 -0.0115 0.1069 0.5086 5932TIP3 OH274369 2.203 7.965 13.444 0.1069 0.3445 -0.6623 5932TIP3 H174370 2.246 7.882 13.425 -2.2106 -1.5444 1.6872 5932TIP3 H274371 2.276 8.028 13.452 2.4890 -2.4671 2.3105 5933TIP3 OH274372 2.057 9.887 10.488 -0.6337 -0.1172 -0.4327 5933TIP3 H174373 2.060 9.906 10.582 -0.7760 -1.5424 -0.1230 5933TIP3 H274374 1.966 9.902 10.464 -0.9545 -1.2613 0.0087 5934TIP3 OH274375 2.344 8.919 9.458 -0.3514 -0.0722 -0.0548 5934TIP3 H174376 2.332 8.981 9.531 -2.2530 1.7081 -1.7616 5934TIP3 H274377 2.436 8.931 9.433 -0.4710 1.5323 0.1562 5935TIP3 OH274378 6.711 3.629 12.984 -0.3164 -0.5395 0.2166 5935TIP3 H174379 6.678 3.588 12.904 -0.0443 -1.0689 0.3767 5935TIP3 H274380 6.778 3.690 12.953 -0.3599 -0.5871 0.0244 5936TIP3 OH274381 4.468 3.444 9.942 -0.1614 0.2542 0.4044 5936TIP3 H174382 4.416 3.389 10.000 -1.7853 1.3816 0.0904 5936TIP3 H274383 4.435 3.423 9.854 0.3912 0.4773 0.1409 5937TIP3 OH274384 2.112 3.943 9.830 0.2113 0.0389 0.1676 5937TIP3 H174385 2.025 3.937 9.792 1.0113 1.7202 -2.1477 5937TIP3 H274386 2.148 3.855 9.822 -0.4960 -0.1736 -0.8860 5938TIP3 OH274387 9.264 9.271 4.522 0.4287 -0.2252 0.2459 5938TIP3 H174388 9.254 9.178 4.543 -0.6342 -0.5116 -1.3456 5938TIP3 H274389 9.283 9.312 4.606 -0.0024 -1.7540 1.1465 5939TIP3 OH274390 3.583 7.581 12.063 -0.4117 -0.3688 -0.3439 5939TIP3 H174391 3.556 7.497 12.101 -1.5740 0.4400 0.7056 5939TIP3 H274392 3.503 7.617 12.026 0.4070 -0.4320 -2.2744 5940TIP3 OH274393 1.693 8.901 12.215 -0.3940 0.6555 0.2899 5940TIP3 H174394 1.727 8.834 12.274 -0.8421 0.0319 -0.1560 5940TIP3 H274395 1.756 8.973 12.223 -1.0036 1.0164 2.3161 5941TIP3 OH274396 8.256 9.448 12.968 0.4446 0.2233 0.1993 5941TIP3 H174397 8.219 9.508 13.033 2.0932 0.4974 0.9481 5941TIP3 H274398 8.203 9.462 12.890 -1.5304 -0.0368 1.4191 5942TIP3 OH274399 3.344 7.141 10.393 0.2543 0.5233 0.1815 5942TIP3 H174400 3.411 7.077 10.418 -1.3222 -0.9421 0.8189 5942TIP3 H274401 3.304 7.104 10.314 -0.0606 1.1766 0.0335 5943TIP3 OH274402 6.026 1.421 11.614 0.0651 -0.5390 0.0036 5943TIP3 H174403 5.938 1.434 11.649 -0.4154 2.5828 -1.9452 5943TIP3 H274404 6.062 1.509 11.606 1.7244 -1.3253 -3.1175 5944TIP3 OH274405 10.738 2.166 11.278 -0.2331 0.0261 0.8084 5944TIP3 H174406 10.763 2.095 11.220 0.0606 0.8282 -0.0768 5944TIP3 H274407 10.768 2.139 11.364 -0.9689 -1.3396 0.6729 5945TIP3 OH274408 2.989 10.986 8.882 0.6379 -0.2102 -0.5794 5945TIP3 H174409 2.935 11.065 8.890 0.8327 -0.0923 -0.4054 5945TIP3 H274410 3.074 11.018 8.851 0.2440 -0.5358 -2.0608 5946TIP3 OH274411 5.117 2.331 11.506 -0.2072 0.0184 -0.5251 5946TIP3 H174412 5.022 2.333 11.495 -0.2020 1.3733 -0.5341 5946TIP3 H274413 5.151 2.342 11.417 -0.1054 2.9291 -0.2242 5947TIP3 OH274414 4.194 6.196 4.403 0.1784 0.0160 1.2698 5947TIP3 H174415 4.230 6.232 4.485 -1.3461 2.0680 1.1269 5947TIP3 H274416 4.102 6.221 4.405 0.6267 2.7985 -2.3300 5948TIP3 OH274417 11.607 8.669 8.565 0.1892 -0.6822 0.3408 5948TIP3 H174418 11.542 8.695 8.499 1.0071 0.7407 0.0700 5948TIP3 H274419 11.582 8.717 8.644 -0.7363 -2.3142 1.1123 5949TIP3 OH274420 1.130 11.026 9.148 -0.2479 -0.5911 0.1946 5949TIP3 H174421 1.144 10.996 9.058 -0.0532 -0.4416 0.1746 5949TIP3 H274422 1.218 11.040 9.183 -0.2566 3.1297 -0.8609 5950TIP3 OH274423 3.664 6.335 9.037 -0.2769 0.3690 0.2572 5950TIP3 H174424 3.621 6.250 9.024 2.1451 -0.7960 -0.6267 5950TIP3 H274425 3.635 6.388 8.963 -0.8234 -0.0989 0.1259 5951TIP3 OH274426 8.695 3.130 9.978 0.4522 -0.4356 -0.1619 5951TIP3 H174427 8.686 3.116 10.073 -1.1536 -0.1247 -0.2338 5951TIP3 H274428 8.660 3.051 9.938 -0.7506 0.2332 -0.4889 5952TIP3 OH274429 4.602 7.648 4.224 -0.6514 0.1246 -0.7928 5952TIP3 H174430 4.589 7.630 4.318 1.1699 -0.5944 -0.6386 5952TIP3 H274431 4.584 7.742 4.216 1.6369 0.8193 0.8428 5953TIP3 OH274432 1.870 0.407 12.532 0.4828 -0.4074 0.8424 5953TIP3 H174433 1.830 0.469 12.472 1.4373 -0.1056 0.4921 5953TIP3 H274434 1.912 0.462 12.599 1.8641 -0.6167 0.1937 5954TIP3 OH274435 2.456 7.362 9.951 0.2570 -0.3511 -0.2827 5954TIP3 H174436 2.415 7.370 10.037 0.0511 0.6064 -0.4662 5954TIP3 H274437 2.542 7.402 9.962 -0.5601 1.7792 -1.0464 5955TIP3 OH274438 4.556 7.971 9.298 -0.1892 0.3007 0.1846 5955TIP3 H174439 4.471 7.988 9.339 -0.6024 -1.5328 0.2010 5955TIP3 H274440 4.610 7.936 9.369 0.2633 0.4964 -0.0589 5956TIP3 OH274441 8.008 4.954 0.263 0.3394 -0.3120 -0.1317 5956TIP3 H174442 7.957 4.929 0.341 -0.7820 0.5713 -0.5596 5956TIP3 H274443 7.978 4.894 0.195 -0.8917 0.8484 -0.6424 5957TIP3 OH274444 2.630 7.642 8.460 -0.6098 0.0272 0.1168 5957TIP3 H174445 2.673 7.646 8.375 -1.3506 1.2791 -0.2214 5957TIP3 H274446 2.653 7.725 8.502 0.2498 -0.8326 1.3965 5958TIP3 OH274447 4.843 10.150 10.387 -0.1645 0.1393 0.4755 5958TIP3 H174448 4.889 10.232 10.407 -1.2587 1.3124 -1.4449 5958TIP3 H274449 4.769 10.149 10.447 0.1832 0.2502 0.9089 5959TIP3 OH274450 1.034 10.952 11.925 0.0933 -0.1915 -0.1417 5959TIP3 H174451 0.942 10.973 11.940 0.8220 0.7811 4.6610 5959TIP3 H274452 1.043 10.862 11.957 0.7866 -0.3003 -0.6347 5960TIP3 OH274453 8.514 9.055 13.569 0.3108 0.0142 -0.5782 5960TIP3 H174454 8.593 9.027 13.521 0.4900 -0.7645 0.1520 5960TIP3 H274455 8.448 9.066 13.501 0.7230 -0.5075 -1.0795 5961TIP3 OH274456 5.248 8.587 9.123 -0.1107 -0.1541 0.0061 5961TIP3 H174457 5.168 8.616 9.166 -0.7794 -0.3652 -1.0647 5961TIP3 H274458 5.221 8.510 9.072 1.0155 -0.9319 0.5341 5962TIP3 OH274459 7.893 6.024 8.907 -0.2150 -0.1797 0.1009 5962TIP3 H174460 7.949 6.095 8.877 -0.1340 0.3474 1.4252 5962TIP3 H274461 7.804 6.052 8.883 0.0113 -0.7665 -1.5125 5963TIP3 OH274462 7.728 2.292 9.069 -0.2786 -0.3906 -1.0112 5963TIP3 H174463 7.659 2.233 9.098 -0.7253 0.3096 -0.6193 5963TIP3 H274464 7.697 2.326 8.985 0.6858 -1.8705 -2.0136 5964TIP3 OH274465 4.406 2.005 3.315 -0.2828 -0.1591 -0.1475 5964TIP3 H174466 4.428 1.912 3.326 1.1264 0.1606 -0.0173 5964TIP3 H274467 4.414 2.042 3.403 0.2474 0.2853 -0.3757 5965TIP3 OH274468 6.606 6.440 8.878 0.4994 -0.1406 -0.2915 5965TIP3 H174469 6.585 6.521 8.832 -0.1676 -0.0600 0.1406 5965TIP3 H274470 6.697 6.423 8.856 1.1627 1.6146 0.9247 5966TIP3 OH274471 2.762 6.767 1.157 0.2086 -0.8122 -0.2181 5966TIP3 H174472 2.835 6.714 1.189 1.0163 0.3962 0.0491 5966TIP3 H274473 2.744 6.827 1.230 -1.3956 -1.4061 -0.0976 5967TIP3 OH274474 7.538 8.868 13.145 -0.4724 -0.1491 0.1508 5967TIP3 H174475 7.623 8.912 13.136 -0.9664 0.7454 -0.2486 5967TIP3 H274476 7.513 8.883 13.236 -0.2090 -0.4199 0.2712 5968TIP3 OH274477 3.368 0.936 9.000 0.1391 0.1641 -0.0337 5968TIP3 H174478 3.287 0.984 9.019 -0.5343 0.6871 -3.5811 5968TIP3 H274479 3.427 1.002 8.964 0.8409 -0.8460 -0.7919 5969TIP3 OH274480 1.050 7.742 8.964 -0.0818 0.3119 -0.4698 5969TIP3 H174481 1.005 7.706 8.887 1.0829 -1.3001 -0.4365 5969TIP3 H274482 1.137 7.703 8.961 0.1934 0.7370 1.3212 5970TIP3 OH274483 3.539 9.779 11.452 0.0835 0.1154 0.4456 5970TIP3 H174484 3.475 9.710 11.433 -1.5672 2.1586 -2.3142 5970TIP3 H274485 3.621 9.747 11.416 0.3401 -1.8814 2.5870 5971TIP3 OH274486 5.050 1.448 0.678 -0.1366 -0.6516 0.4552 5971TIP3 H174487 5.056 1.404 0.594 -1.3299 0.6057 -0.3310 5971TIP3 H274488 5.030 1.378 0.741 0.3006 -1.5302 -0.3608 5972TIP3 OH274489 6.347 7.354 8.275 0.1643 0.6804 -0.5430 5972TIP3 H174490 6.435 7.389 8.263 0.0197 2.0986 1.9384 5972TIP3 H274491 6.360 7.261 8.295 1.1672 1.0526 0.5868 5973TIP3 OH274492 9.316 1.662 11.049 0.7240 -0.3959 0.1258 5973TIP3 H174493 9.382 1.705 11.103 -2.1431 4.6564 0.1822 5973TIP3 H274494 9.264 1.611 11.111 -0.3344 2.4160 1.7317 5974TIP3 OH274495 3.472 3.247 12.722 0.5060 0.7245 -0.2540 5974TIP3 H174496 3.378 3.253 12.741 0.9919 1.6463 2.0710 5974TIP3 H274497 3.479 3.272 12.630 -1.4670 1.0613 -0.3560 5975TIP3 OH274498 6.907 4.498 9.764 -0.4315 -0.0307 0.2538 5975TIP3 H174499 6.884 4.584 9.798 -1.9067 -0.5719 0.7353 5975TIP3 H274500 6.890 4.504 9.670 -0.1602 0.3162 0.2268 5976TIP3 OH274501 1.698 7.047 11.083 -0.0280 -0.1127 -0.6583 5976TIP3 H174502 1.740 7.086 11.006 -2.8388 0.9390 -1.7813 5976TIP3 H274503 1.669 7.122 11.135 -4.3041 -0.4412 -2.1704 5977TIP3 OH274504 1.454 2.744 11.401 0.1205 -0.0690 0.8794 5977TIP3 H174505 1.545 2.773 11.401 0.1539 -0.1393 1.9255 5977TIP3 H274506 1.434 2.727 11.309 0.3316 2.5557 0.2630 5978TIP3 OH274507 5.362 10.818 12.781 -0.1706 -0.0733 0.3734 5978TIP3 H174508 5.421 10.835 12.855 1.2603 -1.0468 -0.4712 5978TIP3 H274509 5.413 10.759 12.724 -1.0063 1.0680 -1.6421 5979TIP3 OH274510 7.230 11.115 13.185 0.3720 -0.0368 -0.2188 5979TIP3 H174511 7.170 11.106 13.111 0.1261 0.2622 -0.0527 5979TIP3 H274512 7.292 11.042 13.174 -0.8638 -1.2262 0.4060 5980TIP3 OH274513 6.942 11.253 8.877 -0.0510 -0.3677 -0.1156 5980TIP3 H174514 6.909 11.214 8.796 0.0590 -0.6672 -0.0203 5980TIP3 H274515 7.036 11.233 8.876 -0.0307 -0.2816 0.0354 5981TIP3 OH274516 3.413 4.039 9.804 0.3272 0.2963 0.2372 5981TIP3 H174517 3.493 3.987 9.790 -0.6159 -2.0065 2.5090 5981TIP3 H274518 3.384 4.062 9.716 1.7021 -1.6969 -0.8273 5982TIP3 OH274519 9.042 6.796 9.189 0.6860 0.0143 -0.1296 5982TIP3 H174520 9.033 6.705 9.217 0.9674 -0.2393 -0.8304 5982TIP3 H274521 9.015 6.847 9.265 0.3635 -0.6536 0.2183 5983TIP3 OH274522 4.572 9.237 10.928 -0.0184 -0.4102 0.2123 5983TIP3 H174523 4.646 9.289 10.898 -0.7310 0.3109 -0.3390 5983TIP3 H274524 4.607 9.182 10.998 0.8441 0.4940 0.5001 5984TIP3 OH274525 6.430 3.167 9.039 -0.2921 0.2276 -0.4390 5984TIP3 H174526 6.476 3.173 8.955 1.0184 -0.0112 0.2332 5984TIP3 H274527 6.392 3.253 9.052 -0.6121 0.2334 -1.3313 5985TIP3 OH274528 5.133 10.489 4.170 0.9406 0.3552 -0.3194 5985TIP3 H174529 5.158 10.475 4.261 -0.3837 0.9068 0.1544 5985TIP3 H274530 5.212 10.468 4.120 1.1827 -1.6985 0.8082 5986TIP3 OH274531 7.783 10.938 9.203 -0.0608 -0.3079 -0.1948 5986TIP3 H174532 7.778 10.921 9.297 0.9442 -2.3218 -0.4555 5986TIP3 H274533 7.810 11.029 9.197 1.1204 -0.4934 1.5145 5987TIP3 OH274534 1.987 0.339 11.695 -0.0918 0.4575 -0.2046 5987TIP3 H174535 1.929 0.412 11.672 -3.0187 -1.3123 1.0352 5987TIP3 H274536 1.971 0.274 11.627 0.2598 -0.1476 0.2824 5988TIP3 OH274537 9.825 7.151 9.455 -0.3838 0.3688 -0.0499 5988TIP3 H174538 9.904 7.187 9.494 0.2496 -0.7443 -0.2768 5988TIP3 H274539 9.834 7.057 9.464 0.2391 -0.0442 -3.6027 5989TIP3 OH274540 3.516 8.465 8.791 -0.5026 0.3706 -0.0216 5989TIP3 H174541 3.527 8.431 8.702 -1.4097 1.6153 -0.6583 5989TIP3 H274542 3.589 8.526 8.802 -0.5658 0.4557 -0.0595 5990TIP3 OH274543 6.882 7.701 11.116 -0.0597 -0.1131 0.1440 5990TIP3 H174544 6.838 7.715 11.033 -1.0995 0.1121 0.7147 5990TIP3 H274545 6.857 7.612 11.142 0.2923 -0.1968 0.1956 5991TIP3 OH274546 4.155 10.216 11.293 -0.0140 0.1406 -0.2971 5991TIP3 H174547 4.110 10.148 11.243 -0.2918 0.4298 -0.4397 5991TIP3 H274548 4.234 10.173 11.325 -0.7067 -0.5541 0.5138 5992TIP3 OH274549 4.536 9.336 9.792 -0.3881 -0.7270 0.8124 5992TIP3 H174550 4.584 9.391 9.854 0.2966 -0.2081 -0.1655 5992TIP3 H274551 4.459 9.306 9.841 -2.8672 4.0450 0.3786 5993TIP3 OH274552 10.886 1.336 9.583 -0.4171 0.4736 -0.3724 5993TIP3 H174553 10.850 1.248 9.589 -0.3934 0.5664 2.4603 5993TIP3 H274554 10.972 1.330 9.626 0.5421 1.4396 -2.0722 5994TIP3 OH274555 6.976 10.905 12.649 0.2408 0.3417 0.6024 5994TIP3 H174556 7.003 10.981 12.597 0.2666 -0.1893 -0.1634 5994TIP3 H274557 7.046 10.894 12.713 -1.1266 2.7967 2.7536 5995TIP3 OH274558 7.169 4.756 12.569 -0.0112 0.0643 0.2445 5995TIP3 H174559 7.159 4.762 12.474 1.5813 -0.8360 0.0012 5995TIP3 H274560 7.134 4.840 12.602 -2.3082 -0.3619 -0.9402 5996TIP3 OH274561 3.116 8.422 11.640 0.1260 -0.0131 -0.0060 5996TIP3 H174562 3.160 8.503 11.666 1.4781 -0.1434 -1.7010 5996TIP3 H274563 3.027 8.449 11.617 0.0594 0.6954 1.0362 5997TIP3 OH274564 10.548 8.284 11.800 0.0514 0.2776 -0.0507 5997TIP3 H174565 10.578 8.282 11.891 -0.8319 0.1707 0.2554 5997TIP3 H274566 10.452 8.286 11.807 -0.1726 -2.6539 -0.9980 5998TIP3 OH274567 5.709 11.186 1.208 0.0761 -0.7161 0.1280 5998TIP3 H174568 5.804 11.191 1.196 0.0392 -0.5509 -0.0927 5998TIP3 H274569 5.673 11.237 1.136 -0.1150 1.1477 1.4725 5999TIP3 OH274570 3.299 9.218 10.791 -0.5985 -0.9558 0.4612 5999TIP3 H174571 3.229 9.181 10.736 0.6887 0.4225 -2.3417 5999TIP3 H274572 3.277 9.189 10.880 -1.7632 -5.1484 -0.9120 6000TIP3 OH274573 3.592 6.573 9.805 -0.4681 0.0402 -0.1207 6000TIP3 H174574 3.601 6.537 9.894 0.3292 -0.1076 -0.2570 6000TIP3 H274575 3.530 6.645 9.815 0.0411 0.3815 0.6674 6001TIP3 OH274576 11.343 9.585 3.262 -0.3334 -0.7627 0.0942 6001TIP3 H174577 11.412 9.519 3.253 -0.0757 -0.1950 -3.1207 6001TIP3 H274578 11.389 9.669 3.252 -1.3652 -0.3542 -1.6288 6002TIP3 OH274579 4.171 10.098 11.653 -0.0196 0.7938 0.3008 6002TIP3 H174580 4.228 10.166 11.687 1.0724 0.7221 -1.2564 6002TIP3 H274581 4.230 10.038 11.606 -1.2439 0.1845 -0.5318 6003TIP3 OH274582 7.630 10.571 10.889 0.0962 0.4415 -0.0258 6003TIP3 H174583 7.600 10.500 10.831 -1.1694 -0.0210 1.1515 6003TIP3 H274584 7.682 10.526 10.956 1.7110 0.9998 -0.8301 6004TIP3 OH274585 7.301 10.193 10.134 -0.1653 0.2612 0.0673 6004TIP3 H174586 7.366 10.223 10.071 -0.9265 0.7611 -0.4879 6004TIP3 H274587 7.320 10.099 10.145 0.2816 0.2792 -0.5203 6005TIP3 OH274588 7.972 4.806 11.608 0.4386 -0.1891 0.3261 6005TIP3 H174589 7.949 4.898 11.616 0.0858 -0.3994 2.1062 6005TIP3 H274590 8.063 4.801 11.637 0.9513 -0.2031 -1.2142 6006TIP3 OH274591 6.956 1.679 10.566 -0.0647 0.0466 -0.5506 6006TIP3 H174592 6.860 1.674 10.567 -0.0287 -1.2919 -1.7571 6006TIP3 H274593 6.984 1.609 10.625 0.1839 -0.0129 -0.7427 6007TIP3 OH274594 7.212 10.973 10.152 -0.4356 -0.2355 -0.1643 6007TIP3 H174595 7.300 11.000 10.124 -1.0139 0.6013 -1.2439 6007TIP3 H274596 7.211 10.878 10.139 -0.2549 -0.0363 -1.8399 6008TIP3 OH274597 11.492 6.240 11.424 0.2092 -0.4672 -0.6441 6008TIP3 H174598 11.475 6.171 11.360 0.2015 -0.5030 -0.6033 6008TIP3 H274599 11.550 6.302 11.378 -0.9616 0.2534 -1.1865 6009TIP3 OH274600 2.098 1.311 0.979 -0.2718 -0.1701 -0.4681 6009TIP3 H174601 2.070 1.288 1.068 1.0009 -1.0664 -0.2673 6009TIP3 H274602 2.139 1.397 0.989 3.6569 -1.9181 0.7586 6010TIP3 OH274603 0.562 10.195 0.475 0.3205 0.2641 0.1333 6010TIP3 H174604 0.572 10.278 0.428 0.2920 1.1942 1.7174 6010TIP3 H274605 0.620 10.203 0.550 -0.5258 -0.6919 0.9162 6011TIP3 OH274606 2.084 3.473 12.361 -0.2868 -0.0195 0.0038 6011TIP3 H174607 2.110 3.541 12.298 0.1656 -1.9444 -2.0288 6011TIP3 H274608 2.134 3.493 12.440 0.9907 1.1491 -1.0461 6012TIP3 OH274609 2.828 10.390 9.939 0.0577 -0.3855 -0.1672 6012TIP3 H174610 2.918 10.407 9.913 -0.0992 1.0777 0.1878 6012TIP3 H274611 2.834 10.373 10.033 0.0438 -1.0945 -0.2850 6013TIP3 OH274612 5.264 5.984 8.401 0.0598 -0.0530 0.0425 6013TIP3 H174613 5.278 5.896 8.366 -0.9905 0.2010 -1.1082 6013TIP3 H274614 5.335 6.036 8.364 -0.5887 0.0376 -1.1236 6014TIP3 OH274615 4.317 9.703 8.685 0.9698 -0.1166 0.0835 6014TIP3 H174616 4.330 9.782 8.738 -0.3394 0.0289 0.2129 6014TIP3 H274617 4.389 9.706 8.621 1.9244 0.2778 1.1382 6015TIP3 OH274618 6.474 8.625 1.059 0.2783 -0.4721 -0.1106 6015TIP3 H174619 6.501 8.656 1.146 -0.7760 0.2813 -0.0339 6015TIP3 H274620 6.379 8.638 1.057 0.2300 -0.8634 -1.2343 6016TIP3 OH274621 7.756 3.790 13.305 0.0522 0.6160 -0.2920 6016TIP3 H174622 7.699 3.861 13.275 -0.9901 0.0196 0.2724 6016TIP3 H274623 7.716 3.710 13.272 0.0302 0.1119 0.9071 6017TIP3 OH274624 10.033 8.652 12.422 0.0080 0.1706 -0.3585 6017TIP3 H174625 9.999 8.564 12.404 -0.2169 0.4850 -1.4850 6017TIP3 H274626 10.116 8.635 12.467 -1.0217 -0.5995 1.3829 6018TIP3 OH274627 8.339 6.104 9.635 0.6384 -0.3581 0.3437 6018TIP3 H174628 8.405 6.058 9.583 0.1965 -0.2325 -0.3480 6018TIP3 H274629 8.255 6.078 9.596 0.2825 -0.4033 1.1172 6019TIP3 OH274630 10.960 5.075 2.600 -0.0908 -0.2630 0.3772 6019TIP3 H174631 10.958 5.034 2.513 -0.3278 -1.2460 0.8353 6019TIP3 H274632 10.963 5.169 2.582 3.5739 -0.4315 -0.7745 6020TIP3 OH274633 9.553 5.147 12.604 -0.1763 0.3226 0.0430 6020TIP3 H174634 9.615 5.217 12.583 -0.5012 0.9975 1.2361 6020TIP3 H274635 9.600 5.066 12.587 0.8760 0.8264 0.5087 6021TIP3 OH274636 6.030 7.056 9.756 0.7975 0.1792 -0.0594 6021TIP3 H174637 5.952 7.103 9.782 0.0664 -0.1720 -1.5188 6021TIP3 H274638 5.999 6.988 9.696 1.8243 -2.0247 1.7083 6022TIP3 OH274639 10.903 10.702 13.012 0.2023 -0.4172 0.4977 6022TIP3 H174640 10.959 10.750 13.073 -0.4475 -1.2784 1.8271 6022TIP3 H274641 10.814 10.718 13.045 -0.1290 -1.2239 0.0118 6023TIP3 OH274642 3.293 4.053 9.556 -0.8024 -0.8492 -0.5619 6023TIP3 H174643 3.199 4.034 9.563 -1.0878 0.0200 -1.8154 6023TIP3 H274644 3.319 4.016 9.472 0.1058 -1.5125 -0.0085 6024TIP3 OH274645 3.627 7.533 10.456 0.8516 -0.3002 -0.3249 6024TIP3 H174646 3.658 7.519 10.367 -0.8204 -0.1432 -0.9643 6024TIP3 H274647 3.555 7.470 10.467 -0.7416 1.4548 -0.0731 6025TIP3 OH274648 7.123 8.413 12.857 0.3733 0.5350 0.6972 6025TIP3 H174649 7.183 8.338 12.859 0.5648 0.7090 2.1157 6025TIP3 H274650 7.041 8.376 12.825 1.0438 0.1747 -0.7061 6026TIP3 OH274651 3.505 9.116 12.280 -0.3924 0.0338 0.3126 6026TIP3 H174652 3.554 9.059 12.339 -0.3113 -0.3360 -0.1106 6026TIP3 H274653 3.545 9.102 12.194 -2.8544 -2.2385 -0.5781 6027TIP3 OH274654 4.077 7.560 11.733 -0.2252 0.1352 -0.1494 6027TIP3 H174655 4.038 7.603 11.809 -1.0045 -2.5764 1.1321 6027TIP3 H274656 4.062 7.620 11.660 0.3986 2.7737 1.7538 6028TIP3 OH274657 9.374 1.396 10.918 0.4396 0.0692 -0.0171 6028TIP3 H174658 9.359 1.481 10.960 -0.5089 -0.2994 0.4026 6028TIP3 H274659 9.342 1.332 10.980 -0.3375 -0.5268 -1.0019 6029TIP3 OH274660 8.516 8.100 12.673 0.3374 -0.1457 -0.2028 6029TIP3 H174661 8.454 8.099 12.745 0.2400 -0.2722 -0.2895 6029TIP3 H274662 8.601 8.113 12.715 0.6472 -2.9605 0.1939 6030TIP3 OH274663 0.257 8.689 12.434 -0.2085 -0.2381 0.4060 6030TIP3 H174664 0.279 8.777 12.465 1.0339 -0.0162 -0.9995 6030TIP3 H274665 0.162 8.684 12.442 -0.5584 1.9875 -1.2916 6031TIP3 OH274666 8.983 5.650 10.066 0.2971 -0.4842 0.4500 6031TIP3 H174667 9.015 5.724 10.117 1.0737 -1.0097 0.7434 6031TIP3 H274668 9.061 5.598 10.047 -0.3659 -1.8298 1.2469 6032TIP3 OH274669 7.562 6.946 8.681 0.1216 0.3031 -0.5513 6032TIP3 H174670 7.528 6.877 8.738 0.7618 0.0966 -0.4112 6032TIP3 H274671 7.590 7.015 8.741 2.4380 -0.6276 -0.4472 6033TIP3 OH274672 11.589 11.374 13.118 0.3243 -0.5200 -0.4981 6033TIP3 H174673 11.595 11.405 13.209 0.2809 -0.4749 -0.5109 6033TIP3 H274674 11.497 11.386 13.095 0.4477 -0.0316 -0.7301 6034TIP3 OH274675 7.563 6.899 10.128 0.0389 -0.0425 -0.9456 6034TIP3 H174676 7.564 6.988 10.093 -0.8263 0.7990 1.0135 6034TIP3 H274677 7.653 6.883 10.156 0.0604 0.4766 -0.7164 6035TIP3 OH274678 9.530 10.558 11.528 0.3342 0.4009 -0.4721 6035TIP3 H174679 9.445 10.522 11.552 0.6088 -0.6207 -0.9790 6035TIP3 H274680 9.543 10.631 11.589 -0.1310 -0.5210 0.7744 6036TIP3 OH274681 2.911 6.003 9.912 -0.4900 0.1870 -0.0193 6036TIP3 H174682 2.839 5.975 9.856 -1.3295 0.1987 1.0172 6036TIP3 H274683 2.959 6.067 9.860 0.0653 -1.4169 -1.5406 6037TIP3 OH274684 2.618 5.613 10.480 -0.1259 -0.0858 0.6722 6037TIP3 H174685 2.659 5.698 10.460 -0.1919 0.1153 1.3532 6037TIP3 H274686 2.524 5.629 10.474 -0.1475 -0.0123 1.1599 6038TIP3 OH274687 7.648 5.749 8.895 0.7592 -0.2487 -0.2235 6038TIP3 H174688 7.634 5.803 8.818 -1.9418 -1.2793 -0.5512 6038TIP3 H274689 7.724 5.695 8.873 0.6678 0.2087 -1.7433 6039TIP3 OH274690 8.330 9.432 11.634 -0.1419 0.4464 0.3842 6039TIP3 H174691 8.247 9.404 11.673 -0.6502 0.8475 -0.3713 6039TIP3 H274692 8.394 9.368 11.664 -1.0691 -0.8998 -0.4286 6040TIP3 OH274693 6.579 8.226 13.424 -0.4099 -0.3107 -0.3147 6040TIP3 H174694 6.556 8.147 13.473 -0.0729 -0.6889 -0.7541 6040TIP3 H274695 6.564 8.298 13.485 -0.1558 -0.7626 0.2894 6041TIP3 OH274696 3.558 4.801 10.694 -0.6163 -0.0034 0.7908 6041TIP3 H174697 3.522 4.886 10.720 -0.2015 -0.1427 1.8666 6041TIP3 H274698 3.553 4.748 10.773 -1.5111 -1.2273 -0.0401 6042TIP3 OH274699 8.789 4.343 10.436 -0.3597 -0.1935 -0.2184 6042TIP3 H174700 8.749 4.430 10.428 -1.8433 -0.8122 0.1375 6042TIP3 H274701 8.852 4.339 10.364 0.1513 1.3833 0.1096 6043TIP3 OH274702 9.440 1.747 11.633 0.5048 -0.1501 -0.2639 6043TIP3 H174703 9.469 1.820 11.688 0.1259 0.9819 -1.5175 6043TIP3 H274704 9.518 1.721 11.584 0.8178 -1.0940 0.6908 6044TIP3 OH274705 3.583 10.249 9.382 -0.0895 -0.6947 0.1093 6044TIP3 H174706 3.581 10.314 9.312 -0.8658 -1.5244 -0.6712 6044TIP3 H274707 3.666 10.203 9.370 0.1986 -0.2255 0.3047 6045TIP3 OH274708 9.978 10.248 4.187 -0.0447 0.3268 0.0586 6045TIP3 H174709 9.993 10.177 4.250 1.7179 1.8525 1.4909 6045TIP3 H274710 10.036 10.318 4.216 -1.3360 2.1930 -1.6046 6046TIP3 OH274711 7.123 2.606 9.151 -0.1125 -0.1210 0.3653 6046TIP3 H174712 7.125 2.702 9.144 -1.3831 0.0165 1.4634 6046TIP3 H274713 7.058 2.588 9.218 1.3175 -1.7156 1.4224 6047TIP3 OH274714 9.954 10.305 9.806 0.0857 -0.6315 0.0079 6047TIP3 H174715 9.874 10.353 9.828 -0.2729 -1.0752 -0.3263 6047TIP3 H274716 9.990 10.352 9.731 -0.1400 -0.7443 -0.1712 6048TIP3 OH274717 0.231 8.479 11.532 0.2701 -0.0524 0.4562 6048TIP3 H174718 0.324 8.477 11.554 0.2663 1.4423 0.6936 6048TIP3 H274719 0.208 8.387 11.518 1.4294 -0.5953 1.8256 6049TIP3 OH274720 6.440 9.374 11.293 0.0589 -0.0512 -0.0016 6049TIP3 H174721 6.536 9.376 11.294 0.1567 -1.6703 -1.5649 6049TIP3 H274722 6.417 9.365 11.200 -1.5966 -0.0157 0.3747 6050TIP3 OH274723 3.837 2.243 9.882 -0.5078 0.0344 0.3772 6050TIP3 H174724 3.903 2.304 9.849 0.0565 -0.7163 0.0958 6050TIP3 H274725 3.868 2.219 9.970 0.0691 -0.9951 -0.0969 6051TIP3 OH274726 4.515 2.994 13.161 1.0061 0.4751 -0.0109 6051TIP3 H174727 4.454 3.036 13.221 0.3868 -0.3738 -0.0200 6051TIP3 H274728 4.601 3.008 13.200 0.5010 -1.5735 2.0778 6052TIP3 OH274729 5.051 7.623 9.432 0.3972 -0.1150 -0.3726 6052TIP3 H174730 5.045 7.706 9.480 3.0438 0.0425 -0.1747 6052TIP3 H274731 5.005 7.640 9.350 -0.5130 0.9920 0.3215 6053TIP3 OH274732 9.596 8.424 11.773 -0.1257 0.1258 -0.0262 6053TIP3 H174733 9.572 8.360 11.840 0.3065 -1.2981 -1.1940 6053TIP3 H274734 9.527 8.416 11.707 -1.0049 2.1018 0.5578 6054TIP3 OH274735 3.093 9.299 1.887 -1.1080 -0.2150 -0.7755 6054TIP3 H174736 3.052 9.378 1.921 -2.3903 -1.6284 1.1474 6054TIP3 H274737 3.133 9.327 1.804 -1.8649 2.3164 -0.3768 6055TIP3 OH274738 2.302 2.014 0.069 -0.4176 -0.2256 0.3533 6055TIP3 H174739 2.366 2.084 0.071 0.6835 -1.2110 1.0170 6055TIP3 H274740 2.353 1.935 0.053 -1.6698 -0.8411 -0.8206 6056TIP3 OH274741 8.425 5.960 11.023 -0.1174 0.0219 0.1491 6056TIP3 H174742 8.517 5.944 11.046 -0.0971 -0.7929 -0.4457 6056TIP3 H274743 8.403 6.041 11.069 0.1851 -1.0111 2.2277 6057TIP3 OH274744 8.461 10.047 11.320 0.1344 0.0720 -0.2353 6057TIP3 H174745 8.416 9.967 11.346 -1.3084 0.9140 -0.0551 6057TIP3 H274746 8.530 10.057 11.385 0.6798 -1.2873 -0.5698 6058TIP3 OH274747 6.712 4.025 12.944 0.0140 -0.2084 0.1194 6058TIP3 H174748 6.772 3.954 12.920 0.3892 0.9133 -2.6402 6058TIP3 H274749 6.763 4.105 12.931 -1.1623 0.6620 0.6566 6059TIP3 OH274750 4.628 8.197 12.450 -0.6364 0.1047 -0.4820 6059TIP3 H174751 4.575 8.122 12.423 0.2828 -0.4883 -0.6989 6059TIP3 H274752 4.646 8.244 12.368 -1.6723 0.8841 -0.2744 6060TIP3 OH274753 3.541 1.667 11.338 0.6870 0.0902 -0.0109 6060TIP3 H174754 3.486 1.743 11.356 -0.4338 -0.9311 1.0691 6060TIP3 H274755 3.501 1.626 11.261 -0.6145 -1.0911 1.2366 6061TIP3 OH274756 7.631 0.135 12.357 -0.2798 -0.0130 0.1986 6061TIP3 H174757 7.700 0.186 12.315 -1.9843 1.7994 -0.5621 6061TIP3 H274758 7.644 0.151 12.451 -0.8240 2.0204 -0.0111 6062TIP3 OH274759 4.915 8.655 9.039 0.6284 0.0233 0.4636 6062TIP3 H174760 4.949 8.623 8.956 -2.6097 -0.2304 -0.9162 6062TIP3 H274761 4.918 8.751 9.031 0.7120 0.0009 0.2188 6063TIP3 OH274762 2.199 5.165 9.984 0.0973 -0.3586 -0.2783 6063TIP3 H174763 2.122 5.150 10.039 -0.9581 -2.1109 -2.1006 6063TIP3 H274764 2.270 5.118 10.028 -0.3791 -0.5320 0.3237 6064TIP3 OH274765 8.714 7.537 11.342 -0.2642 -0.2871 0.0435 6064TIP3 H174766 8.619 7.545 11.353 -0.1185 2.6933 0.0009 6064TIP3 H274767 8.729 7.553 11.248 0.2077 -2.7188 -0.3717 6065TIP3 OH274768 4.855 9.075 8.734 -0.1525 0.1225 -0.2478 6065TIP3 H174769 4.899 8.991 8.721 -1.7961 -1.2351 2.2378 6065TIP3 H274770 4.849 9.085 8.829 -0.3383 2.9091 -0.4805 6066TIP3 OH274771 3.716 8.336 0.374 -0.6487 0.1889 0.3751 6066TIP3 H174772 3.646 8.274 0.354 -1.8640 1.0981 1.6076 6066TIP3 H274773 3.743 8.370 0.288 -1.0466 -0.8847 -0.1934 6067TIP3 OH274774 5.512 5.052 9.008 -0.0151 0.6689 -0.0722 6067TIP3 H174775 5.423 5.033 9.036 0.2637 -0.2335 0.2237 6067TIP3 H274776 5.504 5.069 8.914 -0.1058 -2.4982 -0.7525 6068TIP3 OH274777 2.695 7.729 9.179 0.1659 0.4206 -0.2144 6068TIP3 H174778 2.645 7.735 9.097 -0.7472 -0.1313 0.2804 6068TIP3 H274779 2.628 7.715 9.246 0.9703 -0.0822 0.5040 6069TIP3 OH274780 4.348 1.867 2.025 -0.1688 0.1790 -0.1066 6069TIP3 H174781 4.255 1.887 2.028 0.1538 1.8992 -0.4783 6069TIP3 H274782 4.380 1.884 2.113 -0.6523 -3.1713 0.8494 6070TIP3 OH274783 7.679 3.946 0.810 -0.2303 -0.0687 0.4341 6070TIP3 H174784 7.594 3.918 0.776 -0.5049 0.3057 0.7847 6070TIP3 H274785 7.727 3.865 0.826 -1.0577 -0.3733 1.5611 6071TIP3 OH274786 8.238 7.205 10.254 -0.6163 -0.8843 -0.2550 6071TIP3 H174787 8.205 7.193 10.165 -0.3199 0.1907 -0.5261 6071TIP3 H274788 8.190 7.280 10.288 -0.8470 -1.3877 0.5615 6072TIP3 OH274789 9.614 3.883 8.614 0.0844 0.1023 0.6041 6072TIP3 H174790 9.581 3.963 8.573 -1.4773 -0.0815 1.4206 6072TIP3 H274791 9.627 3.822 8.541 0.0296 0.6676 0.1126 6073TIP3 OH274792 10.357 11.481 11.702 -0.4485 0.3818 -0.1386 6073TIP3 H174793 10.324 11.423 11.770 2.5537 -1.3731 -0.0586 6073TIP3 H274794 10.382 11.561 11.748 -2.6616 1.0708 0.0320 6074TIP3 OH274795 5.964 6.642 10.701 0.7027 -0.1782 -0.7693 6074TIP3 H174796 5.994 6.608 10.785 1.0400 -1.7063 -1.4681 6074TIP3 H274797 6.035 6.698 10.671 0.7375 0.0851 -0.2051 6075TIP3 OH274798 4.644 8.895 8.684 0.0150 -0.0358 -0.2120 6075TIP3 H174799 4.677 8.824 8.629 2.6058 -0.5067 1.7421 6075TIP3 H274800 4.713 8.961 8.682 1.0131 -0.6979 3.4244 6076TIP3 OH274801 5.314 6.994 8.138 0.0700 0.0631 -0.5495 6076TIP3 H174802 5.281 7.025 8.054 -0.2937 2.1225 0.2964 6076TIP3 H274803 5.262 6.916 8.157 -0.1769 -0.1449 -1.9866 6077TIP3 OH274804 3.852 8.039 9.491 -0.0722 -0.0884 0.0827 6077TIP3 H174805 3.925 8.060 9.548 -0.3891 0.1651 0.4001 6077TIP3 H274806 3.847 7.943 9.493 -0.4105 -0.0688 0.9145 6078TIP3 OH274807 7.296 0.845 11.379 0.2109 0.1108 0.5994 6078TIP3 H174808 7.291 0.930 11.335 -0.0709 -0.2814 -0.1528 6078TIP3 H274809 7.336 0.864 11.464 -0.1290 1.0369 0.5677 6079TIP3 OH274810 3.234 5.647 1.092 0.3703 0.3523 -0.3343 6079TIP3 H174811 3.325 5.675 1.094 0.8595 -1.1128 -0.4322 6079TIP3 H274812 3.185 5.722 1.059 1.7615 0.6002 -1.9110 6080TIP3 OH274813 2.756 3.642 10.266 0.2387 0.3179 -0.2177 6080TIP3 H174814 2.813 3.565 10.272 -1.1041 -0.6829 0.5053 6080TIP3 H274815 2.781 3.697 10.340 0.0127 -0.3136 0.3376 6081TIP3 OH274816 7.094 9.911 10.282 0.6928 -0.1561 1.3555 6081TIP3 H174817 7.160 9.924 10.350 -0.9417 -0.7977 3.1737 6081TIP3 H274818 7.052 9.828 10.306 -0.6154 0.1251 0.1533 6082TIP3 OH274819 4.201 10.565 4.527 -0.1645 0.0257 0.2709 6082TIP3 H174820 4.203 10.543 4.620 -0.6467 0.6336 0.4343 6082TIP3 H274821 4.289 10.547 4.496 0.1630 0.3577 0.9836 6083TIP3 OH274822 3.845 0.709 10.178 -0.3932 0.0136 -0.1782 6083TIP3 H174823 3.926 0.760 10.166 -0.6342 0.2986 -0.6500 6083TIP3 H274824 3.859 0.629 10.128 0.0967 -0.5194 0.7962 6084TIP3 OH274825 4.010 9.655 10.358 0.0209 -0.5559 0.4858 6084TIP3 H174826 3.982 9.681 10.271 -0.9618 -1.2051 0.5940 6084TIP3 H274827 3.965 9.573 10.375 -1.1812 0.3941 2.2795 6085TIP3 OH274828 7.603 11.571 8.787 -0.0213 0.3418 0.1036 6085TIP3 H174829 7.663 11.640 8.815 0.4319 0.2629 -0.6377 6085TIP3 H274830 7.627 11.554 8.696 1.1123 -2.0574 0.7704 6086TIP3 OH274831 7.334 0.246 0.791 -0.2388 -0.3807 -0.2947 6086TIP3 H174832 7.306 0.328 0.833 -1.0105 -0.2935 -0.9435 6086TIP3 H274833 7.291 0.177 0.841 -1.3330 -0.2665 -1.0392 6087TIP3 OH274834 6.856 1.968 10.661 -0.4778 0.3558 0.3964 6087TIP3 H174835 6.904 2.016 10.729 1.0520 -0.2484 -0.2104 6087TIP3 H274836 6.864 1.876 10.686 0.2013 0.1180 -0.6356 6088TIP3 OH274837 10.978 1.101 11.393 0.5576 -0.3327 0.3421 6088TIP3 H174838 11.024 1.117 11.311 1.0282 -2.8063 0.0648 6088TIP3 H274839 11.043 1.119 11.461 0.9518 -0.7441 0.0754 6089TIP3 OH274840 0.822 3.742 2.000 0.2577 -0.7854 0.6384 6089TIP3 H174841 0.840 3.698 2.083 0.0220 2.0916 2.3422 6089TIP3 H274842 0.905 3.782 1.976 -0.0726 -0.2916 0.3186 6090TIP3 OH274843 0.085 10.326 11.973 -0.5182 -0.1386 0.1032 6090TIP3 H174844 0.100 10.396 11.910 1.9719 -0.5675 0.1337 6090TIP3 H274845 0.099 10.246 11.923 -0.0395 -0.5184 0.8347 6091TIP3 OH274846 5.679 7.643 0.375 0.0293 0.0951 -0.0822 6091TIP3 H174847 5.646 7.576 0.436 -1.3591 -0.1501 -1.0726 6091TIP3 H274848 5.603 7.697 0.355 0.4600 0.1699 -1.6131 6092TIP3 OH274849 2.720 4.126 12.247 -0.3406 0.1622 0.4891 6092TIP3 H174850 2.673 4.183 12.186 -1.5335 -0.1406 1.0868 6092TIP3 H274851 2.709 4.167 12.332 -0.2257 -0.3557 0.7599 6093TIP3 OH274852 3.347 4.945 12.430 0.0448 0.0749 0.6332 6093TIP3 H174853 3.367 5.019 12.372 0.5959 -0.5716 -0.0149 6093TIP3 H274854 3.260 4.915 12.402 0.4390 -0.4258 -0.0676 6094TIP3 OH274855 0.626 10.656 11.717 0.5167 0.6263 -0.4883 6094TIP3 H174856 0.586 10.660 11.631 -2.4387 -0.3259 0.6970 6094TIP3 H274857 0.555 10.677 11.778 1.1205 -3.1997 1.9361 6095TIP3 OH274858 10.307 0.186 11.814 0.1513 -0.4663 -0.4438 6095TIP3 H174859 10.350 0.177 11.729 1.5917 -1.1365 0.3145 6095TIP3 H274860 10.304 0.280 11.829 1.2468 -0.3964 -0.5915 6096TIP3 OH274861 4.564 2.734 1.020 0.1459 -0.0693 0.2701 6096TIP3 H174862 4.616 2.656 1.004 -0.6703 -1.0185 1.9103 6096TIP3 H274863 4.474 2.702 1.027 -0.5294 1.3566 -1.2457 6097TIP3 OH274864 7.760 1.273 11.182 -0.2452 -0.2036 -0.1039 6097TIP3 H174865 7.690 1.306 11.126 -0.5075 -0.2281 0.2045 6097TIP3 H274866 7.840 1.298 11.137 -0.4082 1.6162 0.5017 6098TIP3 OH274867 0.064 0.196 2.212 0.3639 -0.0933 -0.0951 6098TIP3 H174868 0.012 0.119 2.235 1.1251 -0.4662 0.4235 6098TIP3 H274869 0.053 0.205 2.118 -1.6584 0.5990 0.1548 6099TIP3 OH274870 6.551 3.732 13.185 0.3222 -0.5915 -0.3450 6099TIP3 H174871 6.611 3.689 13.124 -0.4142 -0.9691 -0.8182 6099TIP3 H274872 6.465 3.721 13.146 0.0283 0.7197 -0.1206 6100TIP3 OH274873 3.102 8.236 0.481 -0.2134 0.2438 -0.1757 6100TIP3 H174874 3.050 8.174 0.532 0.2630 -0.1009 -0.0970 6100TIP3 H274875 3.182 8.247 0.532 0.7320 -0.9123 -1.3158 6101TIP3 OH274876 7.768 6.797 12.477 0.6646 0.9147 -0.1214 6101TIP3 H174877 7.695 6.749 12.439 0.0073 1.3015 0.6315 6101TIP3 H274878 7.837 6.793 12.410 0.6321 -1.0380 -0.1132 6102TIP3 OH274879 8.860 7.821 8.678 0.7620 0.0320 0.6010 6102TIP3 H174880 8.798 7.824 8.604 0.2902 0.4024 1.0070 6102TIP3 H274881 8.836 7.742 8.725 1.8160 -0.8481 -0.2752 6103TIP3 OH274882 7.325 6.793 12.233 0.3025 0.1444 0.3601 6103TIP3 H174883 7.275 6.768 12.311 -0.1391 0.3122 0.1287 6103TIP3 H274884 7.414 6.805 12.266 0.1666 -0.0047 0.7993 6104TIP3 OH274885 10.891 2.185 10.211 -0.0294 -0.0301 0.1319 6104TIP3 H174886 10.889 2.126 10.287 -2.2769 0.5469 0.5832 6104TIP3 H274887 10.854 2.135 10.140 -0.9427 0.4658 0.2465 6105TIP3 OH274888 5.383 5.175 10.351 0.0851 -0.2546 0.5535 6105TIP3 H174889 5.432 5.118 10.292 1.2364 0.4486 0.8096 6105TIP3 H274890 5.448 5.211 10.411 -1.2229 -2.3654 3.5545 6106TIP3 OH274891 9.983 0.383 0.753 -0.3206 -0.0545 -0.0350 6106TIP3 H174892 10.006 0.370 0.661 -1.1992 0.7838 -0.3962 6106TIP3 H274893 9.953 0.474 0.757 -1.1461 -0.3454 0.8972 6107TIP3 OH274894 6.726 7.967 9.040 0.1224 0.2673 0.6896 6107TIP3 H174895 6.649 8.005 8.998 1.1609 0.7251 -0.8850 6107TIP3 H274896 6.787 8.041 9.051 1.3407 -0.4991 -0.4981 6108TIP3 OH274897 5.353 5.621 10.767 0.0091 0.5489 -0.7108 6108TIP3 H174898 5.324 5.549 10.711 -0.5648 -0.5072 0.8957 6108TIP3 H274899 5.287 5.627 10.835 0.5177 2.0378 -0.3091 6109TIP3 OH274900 4.837 6.903 0.508 -0.2033 0.4100 0.3301 6109TIP3 H174901 4.882 6.829 0.548 1.1500 1.1761 0.2742 6109TIP3 H274902 4.808 6.956 0.583 1.4356 1.3220 0.3472 6110TIP3 OH274903 1.364 8.008 3.301 -0.0547 0.1111 -0.1214 6110TIP3 H174904 1.368 7.917 3.273 -0.4285 -0.0991 0.4998 6110TIP3 H274905 1.271 8.024 3.319 0.0616 0.5018 0.1522 6111TIP3 OH274906 3.074 4.967 10.601 0.2538 0.0822 -0.1210 6111TIP3 H174907 3.156 5.016 10.612 1.2496 -1.8020 1.7570 6111TIP3 H274908 3.055 4.973 10.508 1.7713 1.7168 -0.3928 6112TIP3 OH274909 0.834 3.146 0.897 -0.1750 -0.2077 0.2163 6112TIP3 H174910 0.774 3.149 0.822 1.0310 1.0773 -0.7552 6112TIP3 H274911 0.921 3.160 0.859 0.3151 2.1533 2.0007 6113TIP3 OH274912 6.315 8.862 10.895 -0.2803 -0.0686 -0.1787 6113TIP3 H174913 6.401 8.837 10.859 -0.5852 -0.4494 -0.6555 6113TIP3 H274914 6.314 8.957 10.890 1.2343 0.1687 2.4257 6114TIP3 OH274915 2.240 5.075 11.318 -0.4672 0.1194 -0.2738 6114TIP3 H174916 2.265 5.153 11.267 -0.4840 0.4783 0.2650 6114TIP3 H274917 2.281 5.088 11.403 -2.1188 0.5158 0.5018 6115TIP3 OH274918 8.093 4.963 3.568 -0.3617 0.0978 -0.3773 6115TIP3 H174919 8.053 4.878 3.587 -0.4016 -0.1495 -1.4765 6115TIP3 H274920 8.136 4.988 3.649 -2.0066 -0.0351 0.5775 6116TIP3 OH274921 4.622 0.695 10.440 0.0581 0.5029 0.0657 6116TIP3 H174922 4.669 0.778 10.440 1.1728 -0.0843 -1.4500 6116TIP3 H274923 4.558 0.703 10.511 1.5897 1.8103 1.3565 6117TIP3 OH274924 8.332 1.744 12.420 0.5443 0.2430 0.2955 6117TIP3 H174925 8.372 1.754 12.507 0.0073 -1.4997 0.7932 6117TIP3 H274926 8.283 1.825 12.406 0.9694 0.7179 1.4448 6118TIP3 OH274927 7.709 1.974 10.618 0.0373 -0.4668 -0.1062 6118TIP3 H174928 7.732 1.883 10.600 -2.7071 -1.3139 0.2282 6118TIP3 H274929 7.670 1.972 10.705 -0.8533 0.8577 -0.4493 6119TIP3 OH274930 3.871 6.262 9.192 0.6849 0.1190 -0.0331 6119TIP3 H174931 3.848 6.326 9.260 2.0283 -0.9392 1.4919 6119TIP3 H274932 3.809 6.279 9.121 -1.2326 0.8439 1.7178 6120TIP3 OH274933 1.167 6.727 12.524 0.3933 0.3180 -0.4916 6120TIP3 H174934 1.095 6.688 12.476 1.3157 -0.9430 -0.9149 6120TIP3 H274935 1.159 6.691 12.613 0.7148 -0.1244 -0.6394 6121TIP3 OH274936 1.147 6.063 12.010 -0.7994 0.1238 0.5204 6121TIP3 H174937 1.114 5.976 11.986 0.3914 -0.4584 0.9261 6121TIP3 H274938 1.183 6.099 11.929 -0.5044 -0.1295 0.5369 6122TIP3 OH274939 5.128 7.960 8.798 -0.2896 0.0293 0.1061 6122TIP3 H174940 5.207 7.915 8.769 0.2386 0.6752 0.4968 6122TIP3 H274941 5.058 7.896 8.785 0.2268 -0.4062 -0.6437 6123TIP3 OH274942 3.560 3.089 1.888 0.2907 -0.5089 -0.3312 6123TIP3 H174943 3.521 3.068 1.973 -0.4620 -0.0926 -0.5658 6123TIP3 H274944 3.607 3.171 1.902 1.3921 -1.1839 0.0368 6124TIP3 OH274945 2.348 3.020 2.480 -0.5390 0.0804 -0.2365 6124TIP3 H174946 2.301 2.971 2.412 0.4547 -1.8480 0.3920 6124TIP3 H274947 2.330 3.112 2.459 -2.1402 -0.5001 -1.7283 6125TIP3 OH274948 6.261 8.095 12.532 -0.9291 -0.1028 -0.3512 6125TIP3 H174949 6.352 8.075 12.512 0.2770 3.1485 1.1346 6125TIP3 H274950 6.252 8.077 12.626 -1.6603 0.0656 -0.3787 6126TIP3 OH274951 6.978 2.723 13.519 0.3536 0.2420 0.2644 6126TIP3 H174952 7.051 2.782 13.539 0.3784 -0.0916 1.1935 6126TIP3 H274953 6.911 2.744 13.584 -1.5758 2.4586 -2.1541 6127TIP3 OH274954 5.045 6.374 2.025 -0.6321 -0.1235 -0.5373 6127TIP3 H174955 5.106 6.304 2.049 -1.0963 0.0260 1.2395 6127TIP3 H274956 5.100 6.453 2.022 -0.4742 -0.2238 -0.3589 6128TIP3 OH274957 8.102 10.680 0.191 0.5515 -0.3243 -0.0355 6128TIP3 H174958 8.137 10.734 0.262 -1.3373 1.1534 -0.1557 6128TIP3 H274959 8.134 10.592 0.210 1.4906 0.3393 1.6908 6129TIP3 OH274960 7.611 2.472 3.216 0.0780 -0.2991 0.0173 6129TIP3 H174961 7.667 2.440 3.145 0.0029 -0.3409 -0.0230 6129TIP3 H274962 7.527 2.430 3.201 -0.4750 1.0621 -0.9047 6130TIP3 OH274963 11.492 4.592 10.369 0.0054 -0.3899 -0.6950 6130TIP3 H174964 11.446 4.676 10.371 -0.7352 -0.6312 -3.2986 6130TIP3 H274965 11.535 4.586 10.454 1.4699 3.3910 -0.9724 6131TIP3 OH274966 9.327 11.113 12.497 -0.1632 -0.4155 -0.1515 6131TIP3 H174967 9.395 11.168 12.458 -0.7662 -0.4146 -1.2340 6131TIP3 H274968 9.281 11.171 12.557 1.2586 -0.6175 1.1905 6132TIP3 OH274969 5.823 8.629 0.182 0.1119 -0.4145 -0.6360 6132TIP3 H174970 5.881 8.698 0.151 -0.3045 -0.8463 -2.5581 6132TIP3 H274971 5.877 8.550 0.178 0.6526 -0.2230 1.7557 6133TIP3 OH274972 11.332 5.927 1.104 -0.5072 0.0435 0.6031 6133TIP3 H174973 11.332 6.006 1.158 0.2205 -0.5815 1.5565 6133TIP3 H274974 11.374 5.954 1.022 -0.8744 0.8019 0.6551 6134TIP3 OH274975 6.511 8.087 10.145 0.6464 1.0747 -0.3303 6134TIP3 H174976 6.472 8.022 10.204 1.1977 0.1633 -0.9383 6134TIP3 H274977 6.561 8.035 10.082 -0.5320 1.9548 -2.0703 6135TIP3 OH274978 7.135 10.529 11.085 -0.1736 -0.1614 0.1924 6135TIP3 H174979 7.197 10.594 11.052 0.8100 -1.1721 -0.0192 6135TIP3 H274980 7.132 10.461 11.017 0.0295 -1.0899 1.0789 6136TIP3 OH274981 2.840 3.484 13.070 0.5317 -0.4823 0.0230 6136TIP3 H174982 2.883 3.568 13.053 -0.2347 0.1348 0.9576 6136TIP3 H274983 2.903 3.418 13.043 2.1156 0.3810 1.4112 6137TIP3 OH274984 6.955 2.083 8.809 0.6548 0.3871 0.3109 6137TIP3 H174985 7.044 2.071 8.778 -0.2376 -0.6889 -2.0043 6137TIP3 H274986 6.943 2.178 8.812 2.3150 0.6101 2.2192 6138TIP3 OH274987 8.546 1.496 1.564 -0.6942 -0.3772 0.2787 6138TIP3 H174988 8.631 1.460 1.540 -0.0170 0.2999 1.5476 6138TIP3 H274989 8.503 1.426 1.613 -1.2417 -1.0257 -1.0863 6139TIP3 OH274990 1.107 5.166 13.523 -0.1252 1.0984 0.6254 6139TIP3 H174991 1.123 5.162 13.617 0.9256 0.3691 0.4349 6139TIP3 H274992 1.018 5.200 13.515 -0.3322 0.8915 1.8876 6140TIP3 OH274993 9.578 9.562 12.160 0.3461 0.1382 0.6694 6140TIP3 H174994 9.605 9.623 12.229 3.6912 1.0606 -1.2592 6140TIP3 H274995 9.520 9.614 12.104 1.1360 0.8046 0.4421 6141TIP3 OH274996 7.880 1.539 11.854 0.8044 0.5094 0.5691 6141TIP3 H174997 7.898 1.632 11.844 1.0003 0.5193 0.9949 6141TIP3 H274998 7.837 1.514 11.772 0.8395 0.9503 0.4135 6142TIP3 OH274999 6.844 3.906 9.207 -0.0076 -0.0040 -0.7271 6142TIP3 H175000 6.803 3.993 9.212 2.5965 1.3658 -1.5514 6142TIP3 H275001 6.817 3.873 9.121 -1.2876 -0.2139 -0.2723 6143TIP3 OH275002 10.443 1.725 10.358 -0.3941 0.1969 -0.1621 6143TIP3 H175003 10.410 1.772 10.281 -0.6108 1.1446 0.4947 6143TIP3 H275004 10.501 1.787 10.401 2.5837 -1.4902 -1.4238 6144TIP3 OH275005 3.666 0.058 9.823 0.0086 -0.7379 -0.5415 6144TIP3 H175006 3.676 0.139 9.774 -0.0725 -1.1676 -1.2816 6144TIP3 H275007 3.749 0.013 9.813 0.0534 -0.7559 -0.1339 6145TIP3 OH275008 7.871 8.943 3.761 0.5924 -0.1056 0.3398 6145TIP3 H175009 7.925 8.934 3.682 0.1387 0.9806 -0.1108 6145TIP3 H275010 7.791 8.986 3.730 0.4865 0.5040 1.4271 6146TIP3 OH275011 2.371 11.365 9.179 -0.1014 0.2418 -0.0505 6146TIP3 H175012 2.432 11.291 9.176 -1.4876 -0.9146 -0.2661 6146TIP3 H275013 2.371 11.400 9.090 2.0933 1.8629 0.4778 6147TIP3 OH275014 8.201 4.807 1.592 -0.4146 -0.0182 0.0606 6147TIP3 H175015 8.126 4.749 1.606 -0.3490 -0.9627 -2.8586 6147TIP3 H275016 8.274 4.764 1.636 -1.1042 -0.2750 0.9666 6148TIP3 OH275017 2.532 7.814 11.438 0.2930 0.3223 0.3324 6148TIP3 H175018 2.521 7.752 11.510 0.2690 1.1878 1.0978 6148TIP3 H275019 2.545 7.899 11.481 3.0409 0.4850 -0.6145 6149TIP3 OH275020 5.361 10.112 12.999 -0.1752 0.3052 -0.2763 6149TIP3 H175021 5.308 10.057 12.941 0.2638 -0.8952 0.4213 6149TIP3 H275022 5.298 10.167 13.044 -0.5623 0.9494 -1.5466 6150TIP3 OH275023 4.003 9.246 9.053 0.4645 -0.3305 0.4354 6150TIP3 H175024 4.029 9.195 8.975 -0.5148 -1.0937 0.5842 6150TIP3 H275025 3.931 9.301 9.022 0.4199 -0.2550 0.6744 6151TIP3 OH275026 9.898 0.406 2.025 0.6806 0.0659 0.3312 6151TIP3 H175027 9.848 0.363 2.093 0.1218 -0.8724 -0.6329 6151TIP3 H275028 9.833 0.431 1.959 1.1924 1.0021 0.1660 6152TIP3 OH275029 10.647 5.006 10.175 -0.7750 0.0061 0.1562 6152TIP3 H175030 10.615 4.952 10.247 0.0800 0.9441 1.2994 6152TIP3 H275031 10.594 4.981 10.099 -1.2921 -1.4382 0.9687 6153TIP3 OH275032 9.748 0.368 9.118 -0.1910 0.5018 -0.2119 6153TIP3 H175033 9.691 0.410 9.181 -1.1673 -1.2111 0.1113 6153TIP3 H275034 9.826 0.423 9.115 -0.8625 1.5686 1.1550 6154TIP3 OH275035 6.805 9.500 10.639 -0.1125 0.4776 0.5721 6154TIP3 H175036 6.756 9.461 10.712 0.4548 -0.2694 0.5599 6154TIP3 H275037 6.886 9.532 10.679 0.5049 -0.5338 0.1764 6155TIP3 OH275038 0.434 0.137 10.539 0.0289 -0.3908 0.2087 6155TIP3 H175039 0.347 0.099 10.543 -1.1518 2.1465 0.2426 6155TIP3 H275040 0.462 0.123 10.448 -0.2159 -1.5265 0.2893 6156TIP3 OH275041 7.419 4.835 13.184 -0.1832 -0.0691 0.7537 6156TIP3 H175042 7.473 4.858 13.259 -0.8426 0.3648 1.1111 6156TIP3 H275043 7.463 4.760 13.144 1.2716 0.9614 0.3596 6157TIP3 OH275044 2.572 9.660 10.012 0.2543 -0.2762 -0.0511 6157TIP3 H175045 2.612 9.743 10.038 -1.5751 0.3631 0.9082 6157TIP3 H275046 2.636 9.594 10.037 1.7786 0.8088 -0.8741 6158TIP3 OH275047 2.066 5.455 12.275 -0.6203 -0.5015 -0.2447 6158TIP3 H175048 2.046 5.515 12.347 -3.0075 1.3260 -2.2265 6158TIP3 H275049 2.021 5.373 12.299 0.1231 -0.5478 1.1047 6159TIP3 OH275050 6.493 8.748 10.367 0.0445 0.2300 -0.2408 6159TIP3 H175051 6.454 8.738 10.280 2.0080 -0.6145 -1.0817 6159TIP3 H275052 6.533 8.834 10.367 3.1619 -1.0871 -1.5931 6160TIP3 OH275053 1.905 11.545 0.777 -0.2775 -0.6263 0.2445 6160TIP3 H175054 1.961 11.469 0.795 -0.0893 -0.4502 0.4008 6160TIP3 H275055 1.942 11.615 0.830 0.5060 0.0043 -1.0907 6161TIP3 OH275056 4.183 8.593 0.157 0.0667 0.5320 0.0986 6161TIP3 H175057 4.203 8.663 0.219 0.6802 0.2435 0.2338 6161TIP3 H275058 4.107 8.549 0.194 1.0489 -0.2914 1.2047 6162TIP3 OH275059 11.129 7.741 0.468 0.6403 -0.0333 0.2648 6162TIP3 H175060 11.138 7.689 0.547 0.7105 -1.0721 -0.3977 6162TIP3 H275061 11.208 7.795 0.465 0.6564 -0.0241 0.8721 6163TIP3 OH275062 1.617 10.067 10.541 0.3416 -0.0612 0.1683 6163TIP3 H175063 1.605 9.991 10.484 0.0582 0.6970 -0.8172 6163TIP3 H275064 1.711 10.070 10.558 0.3438 -0.6696 0.2724 6164TIP3 OH275065 6.755 0.188 12.178 -0.0926 -0.1234 0.4811 6164TIP3 H175066 6.683 0.250 12.185 0.8787 1.1041 -0.0225 6164TIP3 H275067 6.771 0.181 12.084 -0.1462 -1.1122 0.5311 6165TIP3 OH275068 8.663 9.206 10.255 -0.4207 -0.1288 0.0294 6165TIP3 H175069 8.742 9.238 10.300 1.0237 -0.2908 -2.2373 6165TIP3 H275070 8.599 9.193 10.325 0.4992 3.0190 1.6468 6166TIP3 OH275071 6.254 8.125 9.502 0.5169 0.2372 0.1492 6166TIP3 H175072 6.238 8.215 9.531 -1.1206 0.4178 -1.1288 6166TIP3 H275073 6.201 8.116 9.422 -0.7322 -2.3641 1.1354 6167TIP3 OH275074 8.713 6.034 12.389 -0.1873 -0.1116 0.4106 6167TIP3 H175075 8.786 6.089 12.359 1.7611 -2.7938 -0.0924 6167TIP3 H275076 8.651 6.036 12.316 1.5992 -1.4746 -1.2677 6168TIP3 OH275077 2.415 4.169 0.148 -0.5725 -0.2347 -0.6975 6168TIP3 H175078 2.338 4.227 0.151 -0.4062 -0.0617 0.4514 6168TIP3 H275079 2.379 4.084 0.124 -1.2387 -0.3064 0.4659 6169TIP3 OH275080 5.129 9.926 12.766 -0.6764 0.3511 0.2748 6169TIP3 H175081 5.136 9.857 12.700 -0.6459 1.1858 -0.5937 6169TIP3 H275082 5.177 9.891 12.841 -3.5909 -2.1303 1.2017 6170TIP3 OH275083 5.557 4.481 0.087 0.4368 0.0668 -0.2761 6170TIP3 H175084 5.475 4.465 0.041 -1.1887 1.1567 2.0693 6170TIP3 H275085 5.588 4.394 0.114 -0.2474 -0.3020 -0.6648 6171TIP3 OH275086 3.386 1.687 10.872 -0.3628 0.0766 0.7510 6171TIP3 H175087 3.293 1.709 10.882 -0.9804 -2.2748 0.8255 6171TIP3 H275088 3.392 1.648 10.785 0.4302 -0.2830 0.9578 6172TIP3 OH275089 4.866 4.867 12.379 -0.4846 -0.0951 0.5958 6172TIP3 H175090 4.920 4.802 12.424 -0.7677 -0.4694 0.4076 6172TIP3 H275091 4.928 4.917 12.326 -0.4048 -1.0301 -0.2232 6173TIP3 OH275092 1.279 10.461 10.483 0.6515 -0.6695 0.2178 6173TIP3 H175093 1.242 10.536 10.529 0.6520 -1.1193 0.9718 6173TIP3 H275094 1.354 10.435 10.536 1.4415 -0.3888 -0.7552 6174TIP3 OH275095 10.258 10.539 2.405 0.1047 0.0260 -0.1951 6174TIP3 H175096 10.342 10.579 2.423 -1.0300 1.9255 1.1857 6174TIP3 H275097 10.280 10.452 2.372 2.6711 1.3811 -2.5315 6175TIP3 OH275098 11.336 4.214 10.724 0.2302 0.4877 0.1855 6175TIP3 H175099 11.371 4.133 10.688 -0.5666 -0.2593 1.0159 6175TIP3 H275100 11.410 4.255 10.768 0.3840 -0.4097 0.7895 6176TIP3 OH275101 8.095 8.302 11.555 0.5514 0.2900 -0.0624 6176TIP3 H175102 8.071 8.394 11.565 -0.5798 0.1995 -1.5651 6176TIP3 H275103 8.116 8.293 11.462 1.2242 -0.8423 0.1825 6177TIP3 OH275104 1.480 5.353 8.621 -0.3668 -0.4756 -0.1915 6177TIP3 H175105 1.510 5.373 8.710 -0.2225 -0.7116 -0.1874 6177TIP3 H275106 1.559 5.357 8.568 -0.6343 0.8750 -0.5236 6178TIP3 OH275107 3.161 8.972 1.632 0.3510 -0.0090 -0.1395 6178TIP3 H175108 3.168 9.033 1.558 0.0200 1.5991 1.1226 6178TIP3 H275109 3.249 8.933 1.638 1.1072 1.6406 0.1010 6179TIP3 OH275110 10.058 10.171 12.501 0.3895 0.0547 -0.3176 6179TIP3 H175111 10.051 10.095 12.444 -0.7679 1.0432 -1.5636 6179TIP3 H275112 9.970 10.183 12.536 0.6618 0.5499 0.2156 6180TIP3 OH275113 0.749 1.787 11.026 0.1135 0.6092 -0.4969 6180TIP3 H175114 0.836 1.759 11.054 -0.7979 -1.4100 0.5738 6180TIP3 H275115 0.721 1.850 11.093 -0.5038 -1.2733 1.1355 6181TIP3 OH275116 9.981 7.065 8.955 0.2899 -0.0700 -0.6822 6181TIP3 H175117 10.077 7.064 8.961 0.2666 -1.6486 -0.1423 6181TIP3 H275118 9.952 7.038 9.041 -0.6884 1.3040 -0.5611 6182TIP3 OH275119 4.100 9.632 0.421 -0.2627 -0.3455 -0.1650 6182TIP3 H175120 4.057 9.577 0.355 0.3712 -1.5763 0.4311 6182TIP3 H275121 4.034 9.698 0.443 -0.8059 -0.4633 -1.3656 6183TIP3 OH275122 6.871 10.988 8.310 -0.0764 -0.7272 -0.4921 6183TIP3 H175123 6.826 10.979 8.226 1.0373 0.8526 -1.3112 6183TIP3 H275124 6.810 11.037 8.365 0.3050 0.7917 -1.3691 6184TIP3 OH275125 3.863 11.053 11.055 0.3998 -0.1575 -0.2814 6184TIP3 H175126 3.892 11.103 11.132 0.7036 -0.7834 0.0222 6184TIP3 H275127 3.817 11.117 11.001 -0.1108 0.2199 0.5745 6185TIP3 OH275128 6.556 10.329 8.548 0.3049 0.7196 -0.9515 6185TIP3 H175129 6.533 10.237 8.557 -1.1780 1.0561 -0.9591 6185TIP3 H275130 6.640 10.338 8.593 -0.8908 -0.0796 1.6145 6186TIP3 OH275131 6.825 7.079 10.119 -0.0930 -0.0147 -0.2471 6186TIP3 H175132 6.810 7.173 10.120 0.3823 0.0728 -0.5179 6186TIP3 H275133 6.739 7.040 10.133 -0.3029 0.4586 -0.2018 6187TIP3 OH275134 1.116 7.385 9.736 -0.1344 -0.2907 -0.2146 6187TIP3 H175135 1.185 7.339 9.688 -0.3519 -0.7458 -0.1022 6187TIP3 H275136 1.098 7.463 9.684 1.0135 0.2416 0.1599 6188TIP3 OH275137 10.717 3.130 12.605 -0.6599 -0.8897 0.7944 6188TIP3 H175138 10.742 3.220 12.626 0.2021 -1.7226 3.7978 6188TIP3 H275139 10.634 3.138 12.558 -0.4861 1.4601 0.7825 6189TIP3 OH275140 8.503 8.933 11.260 -0.4031 -0.1792 -0.0412 6189TIP3 H175141 8.459 8.885 11.190 -0.1834 -0.4300 -0.0057 6189TIP3 H275142 8.520 8.868 11.327 1.0381 -0.3241 -0.5149 6190TIP3 OH275143 7.229 4.120 12.361 0.1704 -0.2991 0.2117 6190TIP3 H175144 7.138 4.116 12.392 -0.1109 -0.4437 -0.5909 6190TIP3 H275145 7.274 4.052 12.410 -0.5205 -1.3010 -0.4800 6191TIP3 OH275146 2.493 9.309 8.914 0.0386 0.0700 -0.5776 6191TIP3 H175147 2.544 9.249 8.860 0.5953 0.8941 -0.9953 6191TIP3 H275148 2.414 9.326 8.863 -1.1495 -1.9354 0.4801 6192TIP3 OH275149 7.881 11.556 9.407 -0.8889 -0.1331 0.2951 6192TIP3 H175150 7.957 11.611 9.420 -0.0463 -1.0430 -0.5848 6192TIP3 H275151 7.831 11.599 9.338 -0.7941 0.0986 0.3732 6193TIP3 OH275152 11.157 7.464 0.415 0.2945 -0.4763 -0.5002 6193TIP3 H175153 11.159 7.559 0.424 0.8058 -0.5910 1.0155 6193TIP3 H275154 11.240 7.443 0.371 -0.5235 -0.1398 -2.2770 6194TIP3 OH275155 1.573 8.746 11.910 0.8338 -0.0764 -0.3344 6194TIP3 H175156 1.556 8.784 11.824 0.4908 1.4546 0.3739 6194TIP3 H275157 1.512 8.673 11.916 1.3775 -0.6714 -1.6753 6195TIP3 OH275158 8.669 4.425 12.187 -0.8809 0.3092 -0.3006 6195TIP3 H175159 8.737 4.396 12.126 1.4319 -0.5333 2.4405 6195TIP3 H275160 8.625 4.345 12.214 -0.0823 0.3131 1.0786 6196TIP3 OH275161 1.955 10.531 11.995 -0.5419 0.0797 -0.2423 6196TIP3 H175162 1.923 10.584 12.068 -3.0082 1.2141 -1.9990 6196TIP3 H275163 1.893 10.459 11.987 1.4043 -1.7820 0.5729 6197TIP3 OH275164 6.665 8.278 12.105 0.3940 -0.0225 -0.2659 6197TIP3 H175165 6.659 8.272 12.010 -1.3129 -1.0427 -0.1243 6197TIP3 H275166 6.575 8.274 12.136 0.9171 0.2207 1.4146 6198TIP3 OH275167 11.212 2.659 10.389 -0.9250 -0.4651 0.2418 6198TIP3 H175168 11.290 2.605 10.403 -1.2220 -1.3408 -1.2281 6198TIP3 H275169 11.237 2.746 10.420 0.0879 -1.0837 1.2558 6199TIP3 OH275170 8.488 0.785 12.205 0.3018 -0.4658 -0.5434 6199TIP3 H175171 8.414 0.843 12.190 0.3378 -0.1037 0.5580 6199TIP3 H275172 8.562 0.844 12.218 -0.2261 -0.4034 3.9787 6200TIP3 OH275173 5.880 11.438 8.651 0.7116 0.4653 0.4504 6200TIP3 H175174 5.962 11.477 8.623 1.0787 -0.1733 0.6208 6200TIP3 H275175 5.814 11.504 8.631 1.0350 0.3159 -1.2900 6201TIP3 OH275176 0.079 11.003 9.998 0.2516 0.0697 0.1662 6201TIP3 H175177 0.008 11.035 9.942 -0.6100 -2.7055 -0.4363 6201TIP3 H275178 0.157 11.046 9.964 -0.9458 2.5180 0.2828 6202TIP3 OH275179 5.011 2.994 8.175 0.2066 0.2754 0.0693 6202TIP3 H175180 4.979 3.014 8.263 -0.2947 -2.4197 0.5644 6202TIP3 H275181 4.932 2.970 8.126 0.3017 2.8623 -1.5545 6203TIP3 OH275182 5.674 8.959 12.488 -0.5876 -0.1422 0.0803 6203TIP3 H175183 5.729 8.886 12.518 0.1247 -0.3195 -1.5844 6203TIP3 H275184 5.731 9.010 12.430 -1.5319 0.9135 0.0572 6204TIP3 OH275185 8.405 4.499 1.797 -0.4505 0.4159 0.4203 6204TIP3 H175186 8.330 4.550 1.831 0.2908 2.0759 -0.3211 6204TIP3 H275187 8.469 4.502 1.868 -0.9114 -0.6506 0.8939 6205TIP3 OH275188 6.552 6.384 12.758 0.0134 -0.5209 0.0431 6205TIP3 H175189 6.488 6.438 12.805 0.5343 -0.0367 0.2076 6205TIP3 H275190 6.630 6.439 12.752 0.2106 -0.8675 -0.7092 6206TIP3 OH275191 2.787 10.893 2.183 0.3634 0.0305 -0.4399 6206TIP3 H175192 2.819 10.828 2.121 -0.3351 -0.0408 -0.7308 6206TIP3 H275193 2.692 10.884 2.181 0.3522 -0.7921 1.5318 6207TIP3 OH275194 7.558 10.172 12.964 0.2893 0.2163 0.6136 6207TIP3 H175195 7.578 10.173 12.870 -1.7132 -2.1377 0.0617 6207TIP3 H275196 7.641 10.145 13.005 0.6994 -0.5783 -0.6736 6208TIP3 OH275197 5.791 10.882 11.815 -0.2087 -0.6305 -0.5691 6208TIP3 H175198 5.879 10.848 11.799 0.4348 -0.7042 2.4694 6208TIP3 H275199 5.733 10.825 11.764 1.4048 -1.1738 -1.8725 6209TIP3 OH275200 11.277 4.997 13.236 0.0590 -0.0214 0.0982 6209TIP3 H175201 11.281 4.973 13.143 1.2721 -0.4280 0.2473 6209TIP3 H275202 11.299 4.917 13.283 -1.0390 0.0504 0.7763 6210TIP3 OH275203 7.542 9.635 8.920 0.0685 -0.0275 -0.0554 6210TIP3 H175204 7.480 9.563 8.922 -0.5366 0.5019 0.3379 6210TIP3 H275205 7.499 9.703 8.868 1.1236 -0.3799 -1.4458 6211TIP3 OH275206 4.413 8.667 8.626 -0.2962 0.4677 0.3330 6211TIP3 H175207 4.394 8.719 8.548 1.0200 -1.3056 -1.3003 6211TIP3 H275208 4.509 8.659 8.626 -0.2833 0.3447 2.1095 6212TIP3 OH275209 10.174 9.782 2.358 0.1631 -0.8670 0.8071 6212TIP3 H175210 10.203 9.754 2.445 2.0153 1.2921 0.9819 6212TIP3 H275211 10.189 9.876 2.357 -0.8390 -0.6553 -1.5096 6213TIP3 OH275212 8.814 5.757 2.250 0.4359 -0.1634 -0.1821 6213TIP3 H175213 8.907 5.736 2.247 0.3606 -1.1936 2.2333 6213TIP3 H275214 8.774 5.702 2.183 1.0180 -3.6349 2.0595 6214TIP3 OH275215 11.221 9.574 12.066 -0.2257 0.2800 -0.2413 6214TIP3 H175216 11.250 9.642 12.127 -0.1775 0.9531 -0.9965 6214TIP3 H275217 11.300 9.549 12.018 -0.3372 0.0310 -0.2979 6215TIP3 OH275218 11.327 7.385 10.754 0.3698 -0.1907 -0.4111 6215TIP3 H175219 11.416 7.417 10.739 0.4699 1.1518 2.4446 6215TIP3 H275220 11.338 7.293 10.781 1.3078 0.7420 2.8090 6216TIP3 OH275221 10.906 8.970 9.092 -0.2758 -0.1988 0.0809 6216TIP3 H175222 10.940 8.961 9.181 1.5700 -2.4927 -0.7310 6216TIP3 H275223 10.970 9.026 9.048 0.3947 -1.3170 -0.4383 6217TIP3 OH275224 4.053 9.376 8.693 0.1442 0.2845 0.0344 6217TIP3 H175225 4.117 9.407 8.758 0.7963 -2.2865 0.7685 6217TIP3 H275226 4.055 9.442 8.624 2.5937 1.0009 0.6760 6218TIP3 OH275227 6.019 11.129 13.301 -0.1857 0.0640 0.5646 6218TIP3 H175228 5.957 11.140 13.373 0.6196 1.5084 1.0923 6218TIP3 H275229 6.082 11.201 13.312 0.1407 0.1545 -1.4023 6219TIP3 OH275230 7.309 9.540 10.491 -0.1172 -0.4069 0.6337 6219TIP3 H175231 7.354 9.459 10.466 -0.6470 -0.2308 -1.0167 6219TIP3 H275232 7.366 9.579 10.557 0.3917 -1.8726 1.1078 6220TIP3 OH275233 8.597 9.868 10.966 0.3057 -0.0974 0.1195 6220TIP3 H175234 8.628 9.778 10.979 -0.8639 -0.4996 0.1798 6220TIP3 H275235 8.510 9.869 11.004 0.1331 0.9520 -0.2837 6221TIP3 OH275236 9.728 4.365 2.047 0.3552 -0.2161 -0.0983 6221TIP3 H175237 9.810 4.320 2.068 0.6660 0.3313 -0.1281 6221TIP3 H275238 9.720 4.434 2.113 0.0086 -0.1518 -0.2032 6222TIP3 OH275239 10.326 5.135 11.348 -0.2506 -0.2582 -0.1838 6222TIP3 H175240 10.303 5.216 11.395 -1.1104 0.0043 -1.0188 6222TIP3 H275241 10.243 5.091 11.334 -0.0933 -0.0809 -1.8825 6223TIP3 OH275242 8.446 6.335 9.018 -1.0164 -0.2631 0.0008 6223TIP3 H175243 8.427 6.325 8.925 -0.0190 2.9802 -0.6815 6223TIP3 H275244 8.365 6.371 9.055 -1.1463 -0.8005 0.2485 6224TIP3 OH275245 4.118 8.550 1.773 -0.2244 0.7625 -0.2010 6224TIP3 H175246 4.048 8.577 1.713 -1.4071 -1.4445 0.0699 6224TIP3 H275247 4.195 8.539 1.717 -0.8781 0.3834 -1.0492 6225TIP3 OH275248 11.087 5.985 12.371 0.2861 -0.7030 0.3944 6225TIP3 H175249 11.105 5.963 12.279 1.0059 0.3049 0.2784 6225TIP3 H275250 11.076 5.900 12.414 1.1456 -1.2320 -0.3900 6226TIP3 OH275251 4.389 9.450 11.077 -0.1130 0.5091 -0.2202 6226TIP3 H175252 4.435 9.433 11.159 1.3957 -0.2956 -1.1888 6226TIP3 H275253 4.417 9.379 11.019 -2.0066 0.4313 -1.0992 6227TIP3 OH275254 0.943 7.580 10.403 -0.2067 0.5405 0.0550 6227TIP3 H175255 0.980 7.665 10.381 -1.2899 0.7637 -0.9843 6227TIP3 H275256 0.984 7.519 10.341 1.0379 0.1664 1.1974 6228TIP3 OH275257 9.248 0.931 11.668 0.4697 -0.2725 0.2698 6228TIP3 H175258 9.277 0.940 11.758 -2.1967 -2.4059 1.4516 6228TIP3 H275259 9.294 0.854 11.635 0.1038 -0.5712 0.4419 6229TIP3 OH275260 1.318 9.607 2.515 0.1035 0.0352 -0.7038 6229TIP3 H175261 1.273 9.553 2.450 -0.9506 -1.8217 1.4262 6229TIP3 H275262 1.392 9.554 2.544 -0.1598 0.2788 0.4674 6230TIP3 OH275263 4.543 10.798 9.403 -0.5280 -0.1049 0.4472 6230TIP3 H175264 4.591 10.732 9.353 1.4228 0.8207 1.0011 6230TIP3 H275265 4.453 10.766 9.404 0.1166 -2.1221 -0.3274 6231TIP3 OH275266 8.219 9.325 9.770 -0.3673 0.7976 0.4645 6231TIP3 H175267 8.161 9.280 9.707 0.6645 -0.6844 0.5305 6231TIP3 H275268 8.283 9.259 9.795 1.1218 2.2776 0.7159 6232TIP3 OH275269 5.252 6.290 9.495 -0.3435 -0.0919 -0.3350 6232TIP3 H175270 5.291 6.203 9.501 -2.4804 -1.1583 -0.7736 6232TIP3 H275271 5.245 6.307 9.401 -1.5472 -0.2649 -0.2975 6233TIP3 OH275272 9.489 7.215 9.416 -0.1309 0.2466 -0.1066 6233TIP3 H175273 9.479 7.138 9.471 -1.1588 0.2774 -0.2273 6233TIP3 H275274 9.528 7.182 9.335 1.8117 0.2689 0.7464 6234TIP3 OH275275 8.257 7.244 10.917 0.3143 0.4212 0.7806 6234TIP3 H175276 8.251 7.243 10.822 -0.6324 -0.4821 0.8371 6234TIP3 H275277 8.223 7.331 10.942 0.5431 0.6505 0.3030 6235TIP3 OH275278 1.738 3.296 13.389 0.2483 0.1906 0.2162 6235TIP3 H175279 1.825 3.290 13.351 0.3364 -1.5918 0.6477 6235TIP3 H275280 1.687 3.230 13.342 0.3920 -2.2404 3.1828 6236TIP3 OH275281 4.418 9.606 9.051 0.0346 0.1527 -0.2227 6236TIP3 H175282 4.465 9.677 9.093 -0.1219 -0.1453 0.4734 6236TIP3 H275283 4.485 9.555 9.006 0.9196 -2.0170 3.2223 6237TIP3 OH275284 8.936 6.930 0.893 -0.7192 0.0273 -0.0185 6237TIP3 H175285 8.973 6.970 0.814 0.8043 -1.3571 -0.0499 6237TIP3 H275286 8.937 6.836 0.875 -1.5057 -0.2337 1.1782 6238TIP3 OH275287 5.450 5.982 1.547 0.0719 -0.1244 -0.0707 6238TIP3 H175288 5.512 5.909 1.558 -0.5906 -0.5055 1.3468 6238TIP3 H275289 5.495 6.057 1.586 -0.6494 -0.5852 1.7363 6239TIP3 OH275290 9.030 10.628 11.002 -0.0067 -0.4142 0.6325 6239TIP3 H175291 9.049 10.719 11.025 -1.5933 0.2148 -0.4065 6239TIP3 H275292 8.942 10.612 11.037 0.2151 -1.5273 0.7304 6240TIP3 OH275293 8.533 6.472 10.156 -0.0798 0.3932 0.1666 6240TIP3 H175294 8.448 6.460 10.198 -1.3043 2.1766 -1.6371 6240TIP3 H275295 8.519 6.444 10.065 1.1807 0.9712 -0.2210 6241TIP3 OH275296 8.534 2.124 2.067 0.5495 0.1970 -0.7082 6241TIP3 H175297 8.475 2.191 2.101 -2.5646 -3.3221 1.5639 6241TIP3 H275298 8.601 2.114 2.135 -0.9724 -1.2187 0.6591 6242TIP3 OH275299 6.343 8.359 10.153 -0.2720 -0.0373 -0.5305 6242TIP3 H175300 6.315 8.343 10.062 0.4290 -1.4967 -0.5301 6242TIP3 H275301 6.301 8.290 10.203 0.9169 -0.4589 -0.0739 6243TIP3 OH275302 3.689 11.292 12.057 -0.0970 -0.3103 -0.5304 6243TIP3 H175303 3.653 11.247 11.981 -1.3485 1.7947 -1.2800 6243TIP3 H275304 3.612 11.316 12.109 0.3996 1.7768 -0.6730 6244TIP3 OH275305 5.591 5.430 9.630 0.2472 0.4451 0.2028 6244TIP3 H175306 5.568 5.475 9.712 -1.1743 2.3263 -1.1473 6244TIP3 H275307 5.516 5.443 9.573 2.1846 1.4619 -2.3052 6245TIP3 OH275308 0.471 11.535 1.171 -0.2405 0.1563 -0.2809 6245TIP3 H175309 0.405 11.479 1.131 -1.6597 0.7575 1.1236 6245TIP3 H275310 0.490 11.492 1.255 2.0851 -0.6541 -1.1197 6246TIP3 OH275311 8.970 6.161 10.582 0.0652 0.0153 -0.1154 6246TIP3 H175312 8.910 6.233 10.564 -0.2427 -0.2890 -0.3170 6246TIP3 H275313 9.046 6.179 10.525 1.1668 1.5944 1.7211 6247TIP3 OH275314 6.082 6.970 0.062 -0.2117 0.1376 0.1358 6247TIP3 H175315 6.055 6.983 0.152 0.1259 -0.2418 0.2920 6247TIP3 H275316 6.156 6.910 0.067 0.3802 0.8178 -0.3224 6248TIP3 OH275317 10.324 7.627 13.082 0.0008 -0.3125 -0.0381 6248TIP3 H175318 10.297 7.709 13.124 0.0403 0.5244 -1.5776 6248TIP3 H275319 10.261 7.615 13.010 0.3028 -1.3751 -0.1438 6249TIP3 OH275320 9.655 6.636 4.623 -0.1765 -0.2213 -0.4415 6249TIP3 H175321 9.591 6.676 4.683 0.2493 0.1788 -0.2511 6249TIP3 H275322 9.657 6.694 4.548 1.0319 0.5720 0.1766 6250TIP3 OH275323 8.549 6.304 12.022 -0.1279 0.0770 -0.1911 6250TIP3 H175324 8.641 6.314 11.996 0.1190 2.1741 1.2174 6250TIP3 H275325 8.500 6.327 11.943 0.5083 -1.2932 -1.0271 6251TIP3 OH275326 7.991 4.877 11.068 -0.2484 -0.8141 0.3514 6251TIP3 H175327 8.027 4.806 11.122 0.9955 -1.2197 -0.9104 6251TIP3 H275328 8.065 4.904 11.013 -0.5463 1.8289 1.1200 6252TIP3 OH275329 6.112 7.303 12.117 -0.2540 0.0688 -0.0343 6252TIP3 H175330 6.025 7.266 12.100 -1.4832 2.9251 -0.4020 6252TIP3 H275331 6.097 7.397 12.127 2.7869 0.6287 0.1429 6253TIP3 OH275332 8.166 3.537 11.652 0.4814 -0.0795 -0.6021 6253TIP3 H175333 8.248 3.532 11.701 -0.3757 -0.0117 0.9225 6253TIP3 H275334 8.112 3.467 11.688 -0.4181 0.3850 -1.0138 6254TIP3 OH275335 3.901 9.847 2.199 0.1922 -0.0696 -0.8168 6254TIP3 H175336 3.940 9.785 2.260 1.6370 0.1955 -1.4401 6254TIP3 H275337 3.807 9.842 2.217 0.4856 -0.7976 0.6623 6255TIP3 OH275338 1.023 7.091 9.096 0.2354 0.3706 -0.8274 6255TIP3 H175339 0.999 7.173 9.053 0.3241 0.4955 -0.6392 6255TIP3 H275340 0.946 7.035 9.086 0.0627 0.5835 -0.6868 6256TIP3 OH275341 1.194 2.853 11.943 0.3614 0.5283 -0.5657 6256TIP3 H175342 1.153 2.919 11.888 -1.5881 0.3580 0.5905 6256TIP3 H275343 1.207 2.778 11.885 -1.9351 0.2429 -0.7976 6257TIP3 OH275344 6.599 7.481 11.205 0.1185 -0.3054 -0.4235 6257TIP3 H175345 6.670 7.426 11.173 0.8798 -2.7345 4.3757 6257TIP3 H275346 6.642 7.560 11.238 -0.4684 1.4501 -3.4879 6258TIP3 OH275347 5.718 6.582 10.353 0.1614 0.0778 0.4606 6258TIP3 H175348 5.655 6.652 10.337 -0.3487 -0.2037 1.2054 6258TIP3 H275349 5.801 6.628 10.367 -0.0455 0.4998 0.3326 6259TIP3 OH275350 7.926 9.546 11.773 0.3972 0.4573 -0.3038 6259TIP3 H175351 7.888 9.632 11.757 1.4033 0.7671 -1.1283 6259TIP3 H275352 8.014 9.564 11.806 -0.2803 -0.2321 2.1310 6260TIP3 OH275353 5.621 8.334 8.571 0.0017 -0.2684 -0.0098 6260TIP3 H175354 5.537 8.379 8.582 1.0770 1.8253 0.2027 6260TIP3 H275355 5.598 8.242 8.568 -2.2208 0.1683 1.0375 6261TIP3 OH275356 2.203 5.590 0.276 0.3533 0.3806 0.1038 6261TIP3 H175357 2.269 5.534 0.317 -0.0081 1.3301 2.1081 6261TIP3 H275358 2.142 5.611 0.347 0.0984 2.7606 -0.7262 6262TIP3 OH275359 6.976 9.038 12.964 -1.0201 0.9270 -0.2498 6262TIP3 H175360 7.032 9.043 12.887 -2.0544 0.3402 -1.0872 6262TIP3 H275361 6.905 8.978 12.938 -0.8746 -0.0981 1.4985 6263TIP3 OH275362 4.737 5.807 9.086 0.6302 0.4806 0.3661 6263TIP3 H175363 4.807 5.759 9.043 1.0415 0.5373 0.9540 6263TIP3 H275364 4.693 5.854 9.016 -0.5649 -1.6739 -0.4127 6264TIP3 OH275365 6.577 8.373 10.254 0.0609 0.6371 -0.2738 6264TIP3 H175366 6.485 8.394 10.236 -0.7432 0.3828 2.9260 6264TIP3 H275367 6.585 8.279 10.235 -0.2652 0.6930 -0.7077 6265TIP3 OH275368 3.917 4.453 1.632 -0.0396 0.4268 -0.3957 6265TIP3 H175369 3.843 4.472 1.573 0.2038 0.5526 -0.6643 6265TIP3 H275370 3.957 4.375 1.595 -1.9983 -1.6622 1.6098 6266TIP3 OH275371 7.622 0.104 10.515 0.0748 0.2264 -0.3563 6266TIP3 H175372 7.666 0.104 10.600 0.2758 -0.2391 -0.4582 6266TIP3 H275373 7.564 0.180 10.519 0.3370 0.4112 0.0644 6267TIP3 OH275374 5.449 4.755 13.287 0.1447 0.2083 0.1405 6267TIP3 H175375 5.391 4.679 13.282 -0.1530 0.5386 -2.6992 6267TIP3 H275376 5.392 4.827 13.314 -1.0547 0.6698 -3.2432 6268TIP3 OH275377 6.113 6.564 4.008 -0.1598 -0.2780 -0.2367 6268TIP3 H175378 6.127 6.520 3.924 -1.3264 -0.9001 -0.1236 6268TIP3 H275379 6.041 6.626 3.991 0.7442 0.8452 -0.1148 6269TIP3 OH275380 5.314 7.789 8.655 -0.0081 0.2888 0.4534 6269TIP3 H175381 5.303 7.778 8.561 0.1123 0.2782 0.4391 6269TIP3 H275382 5.304 7.701 8.691 1.4340 0.0294 0.2928 6270TIP3 OH275383 8.223 9.380 9.129 -0.1087 0.1089 -0.2479 6270TIP3 H175384 8.214 9.475 9.135 0.2379 0.1213 0.0845 6270TIP3 H275385 8.168 9.355 9.055 1.6532 0.8343 -1.8780 6271TIP3 OH275386 0.249 2.921 0.356 0.4929 -0.3802 -0.0991 6271TIP3 H175387 0.208 2.957 0.277 -1.2746 0.0432 0.9785 6271TIP3 H275388 0.257 2.827 0.338 1.9753 -0.0292 -1.5496 6272TIP3 OH275389 11.283 9.041 0.811 -0.1496 0.9710 -0.3648 6272TIP3 H175390 11.379 9.046 0.817 0.1322 -1.7302 -0.9466 6272TIP3 H275391 11.256 9.125 0.776 2.0430 1.7236 -0.3886 6273TIP3 OH275392 4.694 0.711 9.038 -0.0543 -0.2197 0.1786 6273TIP3 H175393 4.686 0.806 9.050 -2.6229 -0.1598 -1.1823 6273TIP3 H275394 4.741 0.702 8.955 2.5356 -0.2893 1.5398 6274TIP3 OH275395 8.393 1.894 0.346 0.1625 0.6254 0.1436 6274TIP3 H175396 8.469 1.880 0.403 -0.9406 -1.2450 1.2617 6274TIP3 H275397 8.371 1.986 0.357 2.7250 1.4709 -0.8714 6275TIP3 OH275398 2.228 2.020 3.656 0.0682 -0.5034 -0.8161 6275TIP3 H175399 2.271 2.044 3.574 2.6037 -0.9576 0.2813 6275TIP3 H275400 2.212 2.104 3.700 0.2655 -0.3417 -1.0478 6276TIP3 OH275401 -0.004 11.094 11.107 0.1805 -0.1217 0.7904 6276TIP3 H175402 0.079 11.130 11.139 0.2655 -0.5975 1.1061 6276TIP3 H275403 -0.056 11.080 11.186 0.2369 -0.9164 0.6905 6277TIP3 OH275404 11.108 0.482 12.016 -0.3439 0.1847 0.1167 6277TIP3 H175405 11.062 0.422 12.074 0.0271 0.2441 0.4762 6277TIP3 H275406 11.055 0.485 11.937 0.5695 -2.1022 -0.6759 6278TIP3 OH275407 8.238 4.389 1.616 0.4301 -0.1636 -0.5828 6278TIP3 H175408 8.297 4.417 1.686 0.8603 -1.0729 -0.5591 6278TIP3 H275409 8.287 4.404 1.535 -0.0938 0.9533 -0.7181 6279TIP3 OH275410 7.823 2.145 10.456 -0.2739 0.7156 -0.7171 6279TIP3 H175411 7.884 2.092 10.406 0.8435 1.1160 0.1844 6279TIP3 H275412 7.777 2.082 10.511 -0.4637 0.4500 -1.1731 6280TIP3 OH275413 3.411 7.962 11.915 -1.0431 0.0134 0.5406 6280TIP3 H175414 3.458 7.972 11.832 -1.1445 0.4554 0.5374 6280TIP3 H275415 3.389 7.869 11.918 2.0263 -0.8285 1.7188 6281TIP3 OH275416 7.098 3.612 8.509 0.4743 0.6781 0.5501 6281TIP3 H175417 7.193 3.600 8.506 0.3151 -0.4532 -0.8517 6281TIP3 H275418 7.076 3.650 8.424 -0.4144 0.0848 0.5007 6282TIP3 OH275419 3.440 4.827 13.555 0.7929 -0.4478 -0.3128 6282TIP3 H175420 3.401 4.788 13.477 1.6222 0.0069 -0.9802 6282TIP3 H275421 3.445 4.755 13.618 0.0874 -0.8171 -0.6684 6283TIP3 OH275422 5.131 1.514 13.151 0.0511 -0.5425 0.2412 6283TIP3 H175423 5.185 1.538 13.226 0.6681 0.3710 -0.4748 6283TIP3 H275424 5.121 1.419 13.158 1.1627 -0.6338 0.7779 6284TIP3 OH275425 0.320 4.755 11.907 -0.0967 0.2717 -0.0528 6284TIP3 H175426 0.283 4.773 11.994 1.0523 1.0184 0.3055 6284TIP3 H275427 0.325 4.841 11.866 2.0397 0.3374 0.2543 6285TIP3 OH275428 8.218 6.706 3.320 0.0470 0.0272 -0.1160 6285TIP3 H175429 8.139 6.737 3.276 -0.0188 -0.9918 -0.7601 6285TIP3 H275430 8.288 6.717 3.255 0.0864 -0.7795 -0.2295 6286TIP3 OH275431 3.912 7.384 11.879 0.2453 0.3010 -0.0473 6286TIP3 H175432 4.000 7.410 11.852 0.2711 -1.3095 -1.6580 6286TIP3 H275433 3.904 7.293 11.852 -1.2186 -0.2181 1.9090 6287TIP3 OH275434 9.897 7.196 12.179 -0.6043 -0.2062 0.1035 6287TIP3 H175435 9.930 7.285 12.183 0.0439 -0.4169 -0.4018 6287TIP3 H275436 9.943 7.150 12.249 -1.2812 -0.0382 0.6645 6288TIP3 OH275437 6.245 3.131 3.037 -0.1433 -0.7768 -0.8759 6288TIP3 H175438 6.252 3.046 2.994 1.7966 -1.3613 0.4387 6288TIP3 H275439 6.331 3.172 3.022 -0.8955 0.7830 -1.1229 6289TIP3 OH275440 8.273 1.133 11.599 -0.5254 -0.0949 0.2853 6289TIP3 H175441 8.305 1.073 11.532 -1.4606 0.4048 -0.6471 6289TIP3 H275442 8.326 1.212 11.588 -0.9239 0.1225 -0.1373 6290TIP3 OH275443 4.083 7.327 9.406 -0.1259 0.0137 0.3195 6290TIP3 H175444 4.081 7.372 9.491 -0.2772 -0.8521 0.7822 6290TIP3 H275445 3.994 7.337 9.372 0.2714 1.5444 -0.3958 6291TIP3 OH275446 4.784 8.646 9.441 -0.2313 0.2185 0.1022 6291TIP3 H175447 4.820 8.587 9.507 -1.3112 -0.0194 0.4999 6291TIP3 H275448 4.689 8.644 9.456 -0.4021 0.9800 -0.7764 6292TIP3 OH275449 7.011 9.547 13.280 -0.0410 0.6701 0.0795 6292TIP3 H175450 6.939 9.563 13.219 -0.0597 -0.1955 -0.1247 6292TIP3 H275451 6.968 9.533 13.364 -0.1323 -0.1741 -0.1058 6293TIP3 OH275452 3.693 9.673 9.626 0.2717 0.0554 -0.1273 6293TIP3 H175453 3.744 9.747 9.594 -0.2698 0.1322 -0.8366 6293TIP3 H275454 3.744 9.596 9.600 -0.3734 0.0962 -1.6357 6294TIP3 OH275455 10.393 7.486 11.161 0.3562 -0.3211 -0.1377 6294TIP3 H175456 10.369 7.398 11.133 1.1013 -0.4546 -0.3892 6294TIP3 H275457 10.391 7.482 11.257 0.9977 -0.7959 -0.1348 6295TIP3 OH275458 6.925 9.360 0.022 -0.6647 -0.0778 0.2072 6295TIP3 H175459 6.883 9.434 -0.024 -0.2964 -1.1542 -1.9825 6295TIP3 H275460 7.018 9.384 0.026 -0.7979 0.3316 1.0795 6296TIP3 OH275461 6.455 9.228 10.516 0.2294 0.0273 0.3736 6296TIP3 H175462 6.537 9.191 10.482 -0.5179 -2.2109 0.8236 6296TIP3 H275463 6.471 9.239 10.610 0.7276 1.7629 0.1208 6297TIP3 OH275464 7.688 2.470 9.362 0.4271 -0.0002 0.4324 6297TIP3 H175465 7.609 2.422 9.341 0.9338 -0.9632 0.6577 6297TIP3 H275466 7.663 2.529 9.433 -0.1351 -0.1417 0.3510 6298TIP3 OH275467 6.312 9.190 10.274 -0.7704 0.4347 0.2398 6298TIP3 H175468 6.360 9.206 10.355 1.1730 1.0891 -0.9509 6298TIP3 H275469 6.358 9.244 10.209 -0.7850 -1.8377 -1.7732 6299TIP3 OH275470 11.015 6.968 9.954 0.6427 -0.5288 0.4221 6299TIP3 H175471 11.038 6.891 10.006 0.6241 -1.0990 -0.3867 6299TIP3 H275472 11.036 6.943 9.864 0.0531 0.1909 0.0712 6300TIP3 OH275473 5.221 10.292 10.145 -0.1269 0.2742 -0.0915 6300TIP3 H175474 5.281 10.235 10.193 -0.6815 0.0272 0.3211 6300TIP3 H275475 5.203 10.245 10.064 -1.0245 -0.4309 0.4883 6301TIP3 OH275476 7.851 0.468 9.603 -0.3708 0.3486 -0.1614 6301TIP3 H175477 7.886 0.537 9.546 -1.8387 -0.2066 -1.8170 6301TIP3 H275478 7.763 0.497 9.624 -1.1794 -1.2053 -1.2565 6302TIP3 OH275479 0.354 7.673 10.497 0.4101 0.4959 -0.9791 6302TIP3 H175480 0.364 7.583 10.531 -2.2419 0.7139 0.6134 6302TIP3 H275481 0.390 7.728 10.566 -0.4979 0.7544 -0.7069 6303TIP3 OH275482 4.956 7.841 9.051 -0.4680 -0.0805 -0.0392 6303TIP3 H175483 4.967 7.810 8.961 -0.5265 1.3241 -0.5579 6303TIP3 H275484 4.932 7.933 9.042 1.5735 0.6604 1.4571 6304TIP3 OH275485 1.198 1.026 0.992 0.1090 0.1057 0.2702 6304TIP3 H175486 1.137 0.953 0.985 -0.5538 0.7767 -1.9513 6304TIP3 H275487 1.249 1.008 1.071 0.2105 -2.9232 -0.3707 6305TIP3 OH275488 10.146 10.542 9.768 0.5684 -0.3036 -0.6702 6305TIP3 H175489 10.129 10.601 9.694 1.2638 -0.9732 -1.3741 6305TIP3 H275490 10.059 10.510 9.792 0.3447 -0.1914 -1.2891 6306TIP3 OH275491 6.041 9.144 10.132 -0.0030 -0.0375 0.4726 6306TIP3 H175492 6.022 9.219 10.076 -0.9612 -0.3851 0.3052 6306TIP3 H275493 6.056 9.182 10.219 0.2658 0.4015 0.2363 6307TIP3 OH275494 6.066 10.517 10.716 -0.2172 0.6335 0.1748 6307TIP3 H175495 6.159 10.494 10.712 0.2699 2.4228 0.3560 6307TIP3 H275496 6.038 10.490 10.803 0.0258 -0.1932 0.0136 6308TIP3 OH275497 9.371 5.167 9.381 0.0741 -0.4272 0.1288 6308TIP3 H175498 9.393 5.253 9.417 1.9697 -1.0424 0.5644 6308TIP3 H275499 9.325 5.185 9.299 0.6184 0.9850 0.1221 6309TIP3 OH275500 6.546 1.357 13.121 0.1661 0.4496 0.0492 6309TIP3 H175501 6.483 1.294 13.156 -0.2480 -0.4123 -2.0419 6309TIP3 H275502 6.492 1.431 13.092 0.1062 -0.1298 -1.4075 6310TIP3 OH275503 -0.015 2.972 9.658 -0.0263 0.6304 -0.3959 6310TIP3 H175504 0.031 2.983 9.741 0.4134 0.1474 -0.5726 6310TIP3 H275505 -0.007 3.056 9.614 0.6741 0.5550 -0.4179 6311TIP3 OH275506 2.547 10.720 10.811 -0.1981 -0.4397 0.0383 6311TIP3 H175507 2.492 10.688 10.739 0.4087 2.6947 -1.9781 6311TIP3 H275508 2.485 10.761 10.871 -0.5429 -1.6866 0.5687 6312TIP3 OH275509 5.533 3.351 1.791 0.0836 -0.0722 0.1341 6312TIP3 H175510 5.604 3.399 1.835 -1.6015 0.9214 1.9601 6312TIP3 H275511 5.483 3.419 1.745 -1.4569 -0.2367 1.4787 6313TIP3 OH275512 8.586 0.706 9.680 0.3802 0.4470 0.2306 6313TIP3 H175513 8.544 0.644 9.739 -2.0243 2.5847 0.9335 6313TIP3 H275514 8.579 0.667 9.593 -0.5427 -0.5094 0.7231 6314TIP3 OH275515 6.183 6.545 2.120 -0.0596 0.1223 0.4725 6314TIP3 H175516 6.163 6.465 2.170 0.6749 0.0048 0.6022 6314TIP3 H275517 6.099 6.590 2.111 -0.5899 -0.9435 -0.0972 6315TIP3 OH275518 4.464 6.809 10.234 -0.6326 -0.4084 0.2848 6315TIP3 H175519 4.517 6.731 10.249 1.5689 1.0279 0.4238 6315TIP3 H275520 4.442 6.841 10.322 -1.8582 -1.0303 0.2289 6316TIP3 OH275521 8.970 6.471 9.811 0.5643 -0.0709 0.1166 6316TIP3 H175522 8.968 6.560 9.846 0.6587 -0.3980 0.9983 6316TIP3 H275523 8.948 6.415 9.886 -1.7618 -0.6750 -0.9081 6317TIP3 OH275524 9.917 8.421 0.316 0.0586 0.1571 -0.1236 6317TIP3 H175525 9.975 8.380 0.252 -0.3230 -1.4309 0.4834 6317TIP3 H275526 9.966 8.418 0.398 -0.5199 -0.4329 0.2186 6318TIP3 OH275527 2.325 5.913 0.366 -0.6113 0.3677 -0.3715 6318TIP3 H175528 2.374 5.834 0.344 -0.5978 -0.4874 2.3655 6318TIP3 H275529 2.236 5.896 0.334 -0.1012 0.1845 -1.7164 6319TIP3 OH275530 4.019 1.930 10.442 0.2076 0.1501 0.2988 6319TIP3 H175531 4.033 1.907 10.534 -1.5111 -1.6072 0.1724 6319TIP3 H275532 4.084 1.879 10.394 0.2627 0.0809 0.4465 6320TIP3 OH275533 2.675 8.343 0.025 -0.3124 -0.2841 0.1246 6320TIP3 H175534 2.581 8.334 0.008 -0.3787 1.1902 -0.4215 6320TIP3 H275535 2.680 8.356 0.120 -0.9604 2.3511 -0.1177 6321TIP3 OH275536 3.632 6.349 0.240 0.3951 -0.1295 0.2477 6321TIP3 H175537 3.618 6.439 0.211 1.5641 -0.1781 -0.4950 6321TIP3 H275538 3.707 6.354 0.299 -0.8807 -0.3043 1.9951 6322TIP3 OH275539 8.385 8.656 1.663 -0.2551 -0.2821 0.1850 6322TIP3 H175540 8.380 8.563 1.639 -0.0764 -0.1585 -0.3490 6322TIP3 H275541 8.441 8.657 1.741 -1.1861 -0.7329 0.8683 6323TIP3 OH275542 6.148 3.024 10.261 0.4440 0.4996 0.0121 6323TIP3 H175543 6.110 3.051 10.178 2.7483 -0.4313 -1.4401 6323TIP3 H275544 6.241 3.011 10.242 0.5818 -2.4556 2.0436 6324TIP3 OH275545 3.773 4.453 12.570 0.0969 -0.4919 -0.4273 6324TIP3 H175546 3.694 4.404 12.545 0.1739 0.4642 -2.8151 6324TIP3 H275547 3.840 4.386 12.580 -0.6499 -1.1800 0.1253 6325TIP3 OH275548 8.023 9.708 1.470 -0.3949 -0.0418 0.1028 6325TIP3 H175549 8.075 9.713 1.550 -0.9124 -0.8943 0.5030 6325TIP3 H275550 8.085 9.730 1.400 -0.0680 1.2301 0.7698 6326TIP3 OH275551 9.447 8.454 13.320 -0.2116 0.0957 0.0438 6326TIP3 H175552 9.490 8.538 13.336 -0.6674 0.2586 0.4444 6326TIP3 H275553 9.426 8.455 13.227 0.6012 0.0347 -0.1401 6327TIP3 OH275554 2.592 8.333 0.719 0.0214 -0.3175 -0.2185 6327TIP3 H175555 2.589 8.427 0.736 1.4453 -0.2654 -0.1423 6327TIP3 H275556 2.502 8.310 0.696 -0.1110 1.2986 -1.5176 6328TIP3 OH275557 4.312 3.949 2.177 -0.0060 -0.0315 -0.0837 6328TIP3 H175558 4.402 3.967 2.149 -0.1032 -0.2768 -0.5714 6328TIP3 H275559 4.305 3.990 2.263 1.3679 -2.1639 1.1303 6329TIP3 OH275560 8.201 6.171 9.016 -0.5705 -0.3681 -0.1319 6329TIP3 H175561 8.296 6.183 9.010 -0.3903 -1.9248 -0.6501 6329TIP3 H275562 8.168 6.197 8.930 -0.3604 -1.8722 -0.6886 6330TIP3 OH275563 7.169 8.102 10.555 0.0895 -0.5577 0.8351 6330TIP3 H175564 7.080 8.122 10.585 0.3812 0.6065 0.9682 6330TIP3 H275565 7.172 8.134 10.464 0.3742 -0.5835 0.8333 6331TIP3 OH275566 5.062 10.726 9.395 -0.1956 0.5369 0.0671 6331TIP3 H175567 4.981 10.704 9.348 0.0355 -0.2099 0.0179 6331TIP3 H275568 5.047 10.693 9.484 -0.3059 1.2190 0.3078 6332TIP3 OH275569 3.289 4.274 12.193 -0.2214 0.0646 0.5307 6332TIP3 H175570 3.369 4.239 12.232 0.7256 0.0078 -1.3542 6332TIP3 H275571 3.282 4.363 12.229 0.9602 0.2425 0.3556 6333TIP3 OH275572 1.680 11.049 1.175 0.0766 0.3503 -0.0910 6333TIP3 H175573 1.646 11.137 1.191 -2.0386 -0.5249 0.4596 6333TIP3 H275574 1.615 11.008 1.118 0.8613 -0.9791 -0.0644 6334TIP3 OH275575 1.216 4.340 10.011 -1.0611 0.2016 -0.6419 6334TIP3 H175576 1.130 4.328 10.052 -0.3116 -1.2240 0.6290 6334TIP3 H275577 1.254 4.414 10.058 0.0873 -1.8647 1.9936 6335TIP3 OH275578 8.134 4.049 10.395 -0.0182 0.6924 0.0845 6335TIP3 H175579 8.157 3.961 10.424 0.8649 0.6111 -0.8324 6335TIP3 H275580 8.041 4.057 10.416 -0.0414 -0.3529 0.4425 6336TIP3 OH275581 10.610 2.962 9.530 -0.5405 -0.2605 0.2012 6336TIP3 H175582 10.680 2.996 9.586 -1.1949 -0.0078 0.8762 6336TIP3 H275583 10.552 2.915 9.590 -2.7249 2.2723 0.2258 6337TIP3 OH275584 1.606 8.935 11.433 -0.0063 0.4196 -0.4303 6337TIP3 H175585 1.642 8.942 11.522 -1.6296 -0.4937 0.3379 6337TIP3 H275586 1.610 9.025 11.399 2.2793 0.4926 -0.1603 6338TIP3 OH275587 5.396 4.548 8.480 -0.4204 -0.0120 -0.2813 6338TIP3 H175588 5.491 4.543 8.472 -0.4409 -1.5198 0.2010 6338TIP3 H275589 5.382 4.623 8.538 0.8029 -2.5927 3.7753 6339TIP3 OH275590 1.748 8.354 11.238 0.2244 0.1950 -0.2871 6339TIP3 H175591 1.757 8.374 11.144 0.5760 -0.2015 -0.3354 6339TIP3 H275592 1.751 8.259 11.243 0.8460 0.2358 0.1957 6340TIP3 OH275593 1.347 8.716 12.537 -0.2359 0.6729 0.9847 6340TIP3 H175594 1.265 8.764 12.552 1.9755 4.6426 1.6216 6340TIP3 H275595 1.347 8.698 12.443 -1.0826 2.2454 0.6519 6341TIP3 OH275596 2.666 11.363 13.116 -0.0771 0.6712 -0.0833 6341TIP3 H175597 2.620 11.421 13.177 0.4956 0.6901 0.3344 6341TIP3 H275598 2.748 11.342 13.160 0.6113 1.1708 -1.1070 6342TIP3 OH275599 3.152 5.790 2.987 -0.0180 -0.0559 -0.0175 6342TIP3 H175600 3.179 5.793 2.895 0.4189 1.3982 0.1351 6342TIP3 H275601 3.059 5.812 2.985 0.2230 1.0366 -0.0499 6343TIP3 OH275602 7.804 8.684 10.937 -0.3286 0.7608 -0.2162 6343TIP3 H175603 7.800 8.588 10.943 1.1810 0.6030 -1.2559 6343TIP3 H275604 7.713 8.711 10.923 -0.9466 -0.4045 1.1824 6344TIP3 OH275605 3.878 7.614 11.353 -0.0789 0.3608 0.3387 6344TIP3 H175606 3.827 7.581 11.427 0.8370 2.3135 1.9320 6344TIP3 H275607 3.891 7.537 11.297 -0.9114 -1.1620 2.1116 6345TIP3 OH275608 1.607 8.272 1.529 -0.2089 -0.2538 0.1457 6345TIP3 H175609 1.541 8.203 1.536 -0.0996 -0.8291 -3.0177 6345TIP3 H275610 1.561 8.345 1.487 0.6468 0.1168 -0.1671 6346TIP3 OH275611 10.987 1.263 12.220 0.3836 -0.0470 -0.5060 6346TIP3 H175612 11.006 1.324 12.148 -0.1066 -1.7892 -2.1652 6346TIP3 H275613 11.072 1.250 12.263 0.3741 2.3794 0.4504 6347TIP3 OH275614 1.823 5.506 11.473 -0.3341 0.5906 0.2023 6347TIP3 H175615 1.885 5.513 11.545 -1.1927 -0.9587 1.1616 6347TIP3 H275616 1.739 5.529 11.511 -0.9663 -1.2231 0.0110 6348TIP3 OH275617 0.346 8.388 10.270 -0.2835 0.6678 0.5240 6348TIP3 H175618 0.440 8.374 10.278 -0.5017 -0.4849 1.2059 6348TIP3 H275619 0.330 8.390 10.175 0.4761 1.3032 0.4011 6349TIP3 OH275620 10.897 10.537 0.397 -0.6224 -0.0123 -0.3219 6349TIP3 H175621 10.930 10.612 0.447 -2.0853 -0.2819 1.1405 6349TIP3 H275622 10.868 10.475 0.464 -2.3473 -0.5370 -1.4788 6350TIP3 OH275623 6.830 6.342 10.799 -0.2994 -0.3987 0.3697 6350TIP3 H175624 6.794 6.270 10.851 1.7777 -1.2605 0.7265 6350TIP3 H275625 6.895 6.301 10.742 -0.4358 0.9459 -0.8273 6351TIP3 OH275626 9.871 7.199 10.262 0.2734 -0.8651 0.5290 6351TIP3 H175627 9.962 7.193 10.234 -0.1847 -0.2200 -1.2078 6351TIP3 H275628 9.821 7.160 10.190 -0.8100 -1.7930 1.7236 6352TIP3 OH275629 4.273 2.287 7.963 -0.1127 0.1677 -0.1688 6352TIP3 H175630 4.222 2.268 8.041 1.1035 1.3164 0.9604 6352TIP3 H275631 4.259 2.211 7.906 -0.0268 -1.3275 1.6880 6353TIP3 OH275632 11.059 5.591 9.212 0.1522 0.8821 0.1814 6353TIP3 H175633 11.097 5.504 9.201 -0.1139 0.7749 0.1213 6353TIP3 H275634 11.002 5.603 9.137 -0.2257 0.8927 0.4690 6354TIP3 OH275635 1.721 8.484 13.218 -0.2668 0.3805 -0.0162 6354TIP3 H175636 1.631 8.464 13.241 0.5644 -0.1837 3.2322 6354TIP3 H275637 1.741 8.565 13.264 0.4880 1.3742 -1.9680 6355TIP3 OH275638 9.037 4.491 9.779 0.4282 0.0800 -0.3146 6355TIP3 H175639 8.999 4.490 9.867 -0.9735 -0.2608 -0.8943 6355TIP3 H275640 9.038 4.399 9.753 -0.4787 0.2964 -1.1759 6356TIP3 OH275641 7.011 2.344 11.379 0.5315 -0.3960 0.4057 6356TIP3 H175642 7.065 2.265 11.382 -0.0092 -0.7284 2.0770 6356TIP3 H275643 6.932 2.318 11.331 1.5213 -0.0755 -1.4947 6357TIP3 OH275644 9.946 2.657 12.097 0.3097 -0.7138 0.0048 6357TIP3 H175645 9.950 2.744 12.136 -2.2488 -1.4558 2.1918 6357TIP3 H275646 9.950 2.673 12.002 1.3306 1.6229 0.3823 6358TIP3 OH275647 2.527 7.914 12.832 -0.3389 0.0239 0.1668 6358TIP3 H175648 2.550 8.005 12.850 -1.3237 0.1411 0.9173 6358TIP3 H275649 2.538 7.870 12.916 0.0603 -0.5391 -0.1771 6359TIP3 OH275650 6.232 3.007 9.192 -0.2967 0.2028 -0.1620 6359TIP3 H175651 6.267 3.069 9.127 -0.0171 1.7567 1.3744 6359TIP3 H275652 6.217 3.061 9.270 -0.2389 -1.6459 1.1963 6360TIP3 OH275653 9.809 6.432 9.569 0.1016 0.0402 -0.5348 6360TIP3 H175654 9.734 6.425 9.509 -1.4175 -0.4265 1.3285 6360TIP3 H275655 9.781 6.387 9.648 1.7968 1.1492 0.7711 6361TIP3 OH275656 4.633 5.180 9.333 -0.3073 0.2012 -0.3239 6361TIP3 H175657 4.656 5.230 9.411 -3.0478 0.1600 0.6152 6361TIP3 H275658 4.611 5.245 9.267 -1.4372 0.2983 0.1152 6362TIP3 OH275659 1.764 2.711 13.107 -0.4696 -0.4495 0.7407 6362TIP3 H175660 1.688 2.657 13.127 -0.8426 0.2891 1.4121 6362TIP3 H275661 1.836 2.649 13.097 -1.2529 -1.2060 -0.4341 6363TIP3 OH275662 6.601 4.074 9.473 0.1717 -0.0321 0.1540 6363TIP3 H175663 6.689 4.088 9.506 0.8724 -1.7506 -0.8518 6363TIP3 H275664 6.548 4.060 9.552 1.1423 -0.6866 0.7164 6364TIP3 OH275665 4.819 0.440 12.467 -0.0048 0.1638 -0.4202 6364TIP3 H175666 4.726 0.434 12.448 -0.2044 -0.4667 0.6829 6364TIP3 H275667 4.859 0.372 12.413 -0.1581 0.4747 -0.9407 6365TIP3 OH275668 10.859 6.978 10.599 0.0234 -0.5689 -0.2940 6365TIP3 H175669 10.814 7.006 10.679 -0.8305 -3.3619 0.3184 6365TIP3 H275670 10.934 7.036 10.592 -1.4245 1.5979 0.9406 6366TIP3 OH275671 10.980 3.548 9.162 -0.7135 -0.3074 0.1150 6366TIP3 H175672 11.059 3.500 9.138 0.4128 1.8495 -0.7530 6366TIP3 H275673 10.916 3.525 9.094 -0.4688 -1.1924 0.1795 6367TIP3 OH275674 9.915 2.930 11.398 0.1541 0.3804 0.0424 6367TIP3 H175675 9.991 2.936 11.456 0.2128 -0.1730 0.0318 6367TIP3 H275676 9.949 2.886 11.319 -0.3191 -0.4619 0.2948 6368TIP3 OH275677 8.154 4.692 13.470 0.0750 0.0204 0.0681 6368TIP3 H175678 8.187 4.606 13.493 -0.0751 0.4107 1.8993 6368TIP3 H275679 8.090 4.676 13.401 1.5758 -1.0780 -1.1324 6369TIP3 OH275680 5.348 6.699 9.929 0.0219 0.2696 -0.3350 6369TIP3 H175681 5.387 6.617 9.962 0.4238 -0.2926 -2.1170 6369TIP3 H275682 5.418 6.764 9.940 1.2195 -0.5233 -2.5837 6370TIP3 OH275683 9.773 10.490 10.550 0.6219 -0.2632 -0.3895 6370TIP3 H175684 9.826 10.526 10.480 0.4237 0.9274 0.0537 6370TIP3 H275685 9.742 10.566 10.599 -1.4142 -0.9094 -0.5674 6371TIP3 OH275686 6.640 2.830 9.756 0.3640 0.2624 -0.0725 6371TIP3 H175687 6.557 2.782 9.747 1.0689 -1.0186 0.0940 6371TIP3 H275688 6.614 2.917 9.787 -1.2191 1.0530 -3.1798 6372TIP3 OH275689 6.630 10.464 9.082 -0.6908 -0.3243 0.1292 6372TIP3 H175690 6.679 10.527 9.135 -0.6571 -0.2391 -0.0038 6372TIP3 H275691 6.551 10.511 9.056 0.6692 0.7186 -2.4617 6373TIP3 OH275692 7.168 6.944 1.025 0.7893 0.1547 -0.3894 6373TIP3 H175693 7.255 6.929 1.062 0.2510 -1.8492 0.1384 6373TIP3 H275694 7.182 6.943 0.930 1.0142 -2.7261 -0.3865 6374TIP3 OH275695 7.509 7.914 4.413 0.2835 -0.4682 -0.3982 6374TIP3 H175696 7.516 7.921 4.508 -0.4796 -0.6703 -0.3223 6374TIP3 H275697 7.573 7.977 4.380 -0.7447 0.9696 0.2518 6375TIP3 OH275698 3.360 7.704 11.946 -0.0053 0.7175 -0.2378 6375TIP3 H175699 3.381 7.705 11.852 1.8596 0.7483 0.1350 6375TIP3 H275700 3.296 7.633 11.955 0.8262 -0.2367 -1.3607 6376TIP3 OH275701 8.995 8.158 8.465 -0.6103 0.1891 0.2621 6376TIP3 H175702 9.020 8.110 8.386 0.1671 1.4012 -0.2500 6376TIP3 H275703 8.904 8.184 8.450 -0.2799 0.9165 -0.4902 6377TIP3 OH275704 0.329 1.308 9.387 -0.1074 -0.5734 -0.2379 6377TIP3 H175705 0.332 1.396 9.423 -0.1015 -1.1193 1.1610 6377TIP3 H275706 0.290 1.318 9.301 -2.8261 0.4501 1.0148 6378TIP3 OH275707 9.411 6.007 10.595 -0.2285 -0.7022 -0.1634 6378TIP3 H175708 9.366 5.978 10.674 -1.7948 -0.3252 -0.8810 6378TIP3 H275709 9.397 5.936 10.532 1.0857 -1.0423 -0.1140 6379TIP3 OH275710 4.003 8.436 13.564 0.2136 -0.1022 0.2054 6379TIP3 H175711 3.930 8.442 13.625 0.6696 0.6721 0.7069 6379TIP3 H275712 4.031 8.527 13.552 -0.3227 -0.1439 -1.7432 6380TIP3 OH275713 6.232 0.299 9.927 0.0673 0.0659 0.1890 6380TIP3 H175714 6.179 0.356 9.982 0.2098 -1.3113 1.8562 6380TIP3 H275715 6.185 0.294 9.844 -1.5493 0.1970 1.0577 6381TIP3 OH275716 9.593 8.147 2.593 -0.5538 0.0539 -0.1574 6381TIP3 H175717 9.641 8.190 2.522 0.4035 -1.8855 -0.7514 6381TIP3 H275718 9.552 8.219 2.641 0.9234 1.6146 -1.1078 6382TIP3 OH275719 6.672 8.823 10.840 -0.1364 0.3107 0.6587 6382TIP3 H175720 6.655 8.738 10.880 0.1918 0.2837 0.7458 6382TIP3 H275721 6.620 8.823 10.760 0.2003 -0.1431 0.4377 6383TIP3 OH275722 6.474 4.862 13.347 0.1162 0.5864 0.3108 6383TIP3 H175723 6.536 4.932 13.327 0.1831 0.5118 0.2551 6383TIP3 H275724 6.484 4.801 13.274 1.0506 -0.1625 1.0466 6384TIP3 OH275725 9.303 0.323 13.394 0.0488 0.2075 -0.4029 6384TIP3 H175726 9.314 0.256 13.326 -1.0928 -0.1243 -0.2803 6384TIP3 H275727 9.390 0.332 13.432 0.2498 -1.1830 -0.4607 6385TIP3 OH275728 6.875 5.614 11.207 0.5124 -0.3367 0.0795 6385TIP3 H175729 6.863 5.543 11.144 0.4790 0.5827 -0.9787 6385TIP3 H275730 6.814 5.682 11.179 -0.3111 -0.3271 1.7772 6386TIP3 OH275731 10.944 6.377 0.710 -0.3156 -0.6072 0.1013 6386TIP3 H175732 10.922 6.285 0.720 -0.1790 -0.6337 0.1584 6386TIP3 H275733 10.901 6.420 0.784 -1.6600 -0.4090 -0.7632 6387TIP3 OH275734 9.384 9.489 8.659 -0.2370 0.5877 0.0194 6387TIP3 H175735 9.357 9.581 8.664 -0.0804 0.6216 0.2423 6387TIP3 H275736 9.326 9.444 8.721 1.2775 0.9143 1.7814 6388TIP3 OH275737 2.008 1.689 10.395 0.1974 0.2559 -0.0420 6388TIP3 H175738 2.024 1.632 10.319 1.1322 -0.8168 0.9202 6388TIP3 H275739 2.028 1.777 10.364 -1.0913 0.0717 -1.5200 6389TIP3 OH275740 9.925 7.122 3.687 0.6875 -0.0372 0.1278 6389TIP3 H175741 9.870 7.058 3.642 -0.6616 1.3250 -0.2513 6389TIP3 H275742 10.015 7.095 3.668 0.1635 -1.8738 0.1103 6390TIP3 OH275743 7.150 4.691 2.200 -0.4848 0.4070 -0.0632 6390TIP3 H175744 7.137 4.668 2.108 -0.6552 1.3545 -0.2857 6390TIP3 H275745 7.101 4.624 2.249 -2.3312 1.2108 -0.7297 6391TIP3 OH275746 5.843 8.328 2.516 0.2814 0.0373 -0.0173 6391TIP3 H175747 5.795 8.359 2.439 -1.7384 1.6295 1.7413 6391TIP3 H275748 5.921 8.383 2.521 0.3389 0.0336 -0.7952 6392TIP3 OH275749 6.073 7.123 9.363 -0.3293 0.1323 0.1360 6392TIP3 H175750 6.031 7.043 9.332 -0.6566 0.9586 -1.6698 6392TIP3 H275751 6.140 7.142 9.298 0.4978 0.7357 1.1352 6393TIP3 OH275752 9.836 8.938 12.596 -0.1078 -0.3018 -0.1845 6393TIP3 H175753 9.878 8.975 12.674 -0.4301 0.9811 -0.5980 6393TIP3 H275754 9.903 8.940 12.528 0.2287 -1.5907 0.0828 6394TIP3 OH275755 10.720 4.648 0.250 0.4820 -0.4168 0.5682 6394TIP3 H175756 10.700 4.722 0.194 2.3623 0.1334 0.5276 6394TIP3 H275757 10.655 4.652 0.321 -1.1346 -0.3995 -0.8659 6395TIP3 OH275758 0.783 6.668 0.233 0.6940 0.2718 0.5510 6395TIP3 H175759 0.846 6.709 0.292 1.2733 2.4197 -1.4387 6395TIP3 H275760 0.835 6.644 0.155 -0.8591 2.1574 -1.1701 6396TIP3 OH275761 4.892 1.483 13.453 0.0855 0.0022 -0.5965 6396TIP3 H175762 4.955 1.411 13.439 0.1812 -0.0002 -0.1492 6396TIP3 H275763 4.862 1.471 13.543 -0.3653 0.1572 -0.7267 6397TIP3 OH275764 7.297 9.160 9.794 -0.2171 0.0483 -0.4652 6397TIP3 H175765 7.245 9.184 9.717 2.3913 -0.1111 -2.3874 6397TIP3 H275766 7.232 9.125 9.855 -2.3481 -0.5029 -2.8443 6398TIP3 OH275767 4.765 11.271 4.504 -0.5163 0.2523 0.1279 6398TIP3 H175768 4.818 11.315 4.571 1.4622 -1.2191 -0.3780 6398TIP3 H275769 4.777 11.323 4.425 -0.6480 0.4840 0.2599 6399TIP3 OH275770 1.595 4.752 0.656 0.0101 -0.4290 -0.2485 6399TIP3 H175771 1.612 4.809 0.731 2.6581 0.5196 -1.4777 6399TIP3 H275772 1.579 4.811 0.583 0.6277 -1.2539 -1.0805 6400TIP3 OH275773 8.804 10.619 1.373 0.6096 -0.1376 0.1479 6400TIP3 H175774 8.834 10.595 1.286 0.4688 0.4681 -0.0744 6400TIP3 H275775 8.740 10.689 1.358 0.9371 0.3043 0.7609 6401TIP3 OH275776 11.292 7.852 10.781 -0.5433 -0.7526 0.4935 6401TIP3 H175777 11.261 7.942 10.781 1.0212 -0.0650 -2.5613 6401TIP3 H275778 11.247 7.811 10.707 -0.2079 -2.0817 1.0011 6402TIP3 OH275779 8.057 5.382 0.990 0.0667 0.1793 0.4154 6402TIP3 H175780 8.118 5.387 0.917 0.0236 -0.6743 0.3064 6402TIP3 H275781 8.108 5.344 1.062 0.2032 1.3242 0.9538 6403TIP3 OH275782 10.840 5.900 8.940 0.5182 -0.2283 -0.5822 6403TIP3 H175783 10.830 5.832 9.007 1.3000 -0.5579 -0.7847 6403TIP3 H275784 10.855 5.851 8.859 1.4815 0.1775 -0.6640 6404TIP3 OH275785 8.131 8.959 9.875 0.4280 0.8307 0.3475 6404TIP3 H175786 8.126 8.870 9.909 1.8417 0.9592 0.9245 6404TIP3 H275787 8.075 9.010 9.933 0.6211 0.5432 0.7893 6405TIP3 OH275788 8.275 5.730 11.253 0.5892 -0.4474 -0.2005 6405TIP3 H175789 8.288 5.758 11.162 1.6605 -0.9714 -0.2307 6405TIP3 H275790 8.198 5.778 11.283 2.1120 2.2630 -0.3373 6406TIP3 OH275791 11.015 2.987 10.649 -0.4382 -0.8163 0.1004 6406TIP3 H175792 11.098 3.001 10.603 -0.7610 1.7243 0.1490 6406TIP3 H275793 10.969 2.922 10.597 1.4940 -2.1521 -0.0263 6407TIP3 OH275794 0.522 2.063 0.980 0.1365 -0.8229 -0.1116 6407TIP3 H175795 0.511 2.158 0.977 1.3009 -0.6917 -0.7640 6407TIP3 H275796 0.458 2.034 1.044 0.9822 0.5887 1.4551 6408TIP3 OH275797 8.650 10.282 10.141 0.4132 0.2962 -0.2016 6408TIP3 H175798 8.612 10.354 10.191 0.7892 -0.2733 0.9390 6408TIP3 H275799 8.576 10.223 10.125 0.1156 0.8828 -1.0940 6409TIP3 OH275800 9.059 7.551 11.701 0.3712 -0.0599 -0.2628 6409TIP3 H175801 8.988 7.528 11.640 0.2809 2.8759 -1.4216 6409TIP3 H275802 9.085 7.468 11.740 -1.9609 -1.5864 -1.7200 6410TIP3 OH275803 10.449 8.387 12.213 0.3275 0.0168 0.4254 6410TIP3 H175804 10.463 8.466 12.161 -3.5558 0.7719 0.1894 6410TIP3 H275805 10.484 8.408 12.299 2.6445 0.5199 -0.5723 6411TIP3 OH275806 0.167 0.897 0.673 0.5926 0.1436 -0.0512 6411TIP3 H175807 0.134 0.828 0.615 3.0867 -0.1492 -1.2747 6411TIP3 H275808 0.141 0.979 0.631 -0.8744 -0.0161 0.4848 6412TIP3 OH275809 8.049 9.380 9.983 -0.0592 0.5238 -0.0732 6412TIP3 H175810 8.109 9.377 9.909 -0.1777 1.6432 -0.2276 6412TIP3 H275811 7.985 9.447 9.960 0.0776 1.1042 1.1631 6413TIP3 OH275812 0.316 9.456 11.334 0.1139 0.0135 0.0008 6413TIP3 H175813 0.302 9.369 11.296 1.0161 0.3124 -1.0524 6413TIP3 H275814 0.265 9.455 11.415 -0.6665 -1.1531 -0.4838 6414TIP3 OH275815 5.051 2.743 9.705 0.2830 0.1128 0.4293 6414TIP3 H175816 5.080 2.672 9.762 -0.2992 -0.2182 0.3154 6414TIP3 H275817 4.966 2.769 9.739 0.1727 0.2699 0.0382 6415TIP3 OH275818 0.874 0.132 11.421 0.5598 -0.3011 0.3722 6415TIP3 H175819 0.840 0.096 11.502 -1.5212 0.0339 -0.2952 6415TIP3 H275820 0.898 0.056 11.368 -3.2435 -0.8818 -0.7989 6416TIP3 OH275821 10.346 6.622 10.684 0.0564 0.3253 0.4445 6416TIP3 H175822 10.252 6.620 10.662 0.0244 0.3996 0.5748 6416TIP3 H275823 10.363 6.536 10.720 0.2424 -0.0090 -0.4155 6417TIP3 OH275824 6.956 5.861 1.088 -0.3321 0.0788 -0.1847 6417TIP3 H175825 6.860 5.867 1.094 -0.3094 -0.8975 2.7078 6417TIP3 H275826 6.972 5.804 1.013 -2.0706 -0.7355 0.0210 6418TIP3 OH275827 7.314 2.719 9.458 -0.3463 -0.2007 0.3608 6418TIP3 H175828 7.399 2.686 9.488 -0.2319 -0.8764 -0.6529 6418TIP3 H275829 7.269 2.642 9.424 -1.2707 0.2013 0.6369 6419TIP3 OH275830 7.637 9.860 11.132 -0.5514 0.3370 -0.3687 6419TIP3 H175831 7.730 9.839 11.125 -0.4909 0.4795 -0.0302 6419TIP3 H275832 7.628 9.945 11.090 0.0810 1.9114 2.4430 6420TIP3 OH275833 7.858 11.576 11.330 0.4122 -0.4877 1.0887 6420TIP3 H175834 7.855 11.660 11.284 0.0554 -0.1005 1.7998 6420TIP3 H275835 7.768 11.544 11.328 0.7351 -1.4258 -0.1720 6421TIP3 OH275836 3.274 2.219 12.299 -0.1302 -0.1632 -0.1817 6421TIP3 H175837 3.349 2.160 12.303 0.5192 0.5766 -1.1796 6421TIP3 H275838 3.223 2.188 12.224 0.9729 1.3886 -1.6314 6422TIP3 OH275839 1.559 10.387 11.198 -0.5589 -0.5239 0.3188 6422TIP3 H175840 1.505 10.315 11.164 -1.1738 -0.8700 1.9265 6422TIP3 H275841 1.565 10.370 11.292 0.8723 0.5097 0.4501 6423TIP3 OH275842 8.916 9.309 9.243 -0.1098 0.1516 0.2757 6423TIP3 H175843 8.857 9.268 9.306 0.9624 1.9063 2.5625 6423TIP3 H275844 9.001 9.267 9.258 -0.1059 -0.2857 -0.9010 6424TIP3 OH275845 1.340 3.133 1.454 -0.0381 -0.3136 0.0207 6424TIP3 H175846 1.315 3.149 1.363 -0.2890 -0.1865 0.1086 6424TIP3 H275847 1.410 3.069 1.450 0.9567 0.7690 -0.3451 6425TIP3 OH275848 9.683 3.761 12.296 -0.4600 -0.2520 0.1678 6425TIP3 H175849 9.693 3.855 12.280 -0.1283 -0.2781 0.2171 6425TIP3 H275850 9.627 3.731 12.224 0.2050 -0.1855 -0.3874 6426TIP3 OH275851 3.612 1.773 11.665 0.1725 0.1127 0.2105 6426TIP3 H175852 3.527 1.780 11.621 -0.4766 2.1219 1.6548 6426TIP3 H275853 3.675 1.768 11.593 -1.1359 -1.9524 -0.9055 6427TIP3 OH275854 9.822 5.824 1.481 0.1313 -0.0769 -0.4347 6427TIP3 H175855 9.764 5.886 1.526 -0.0945 0.3636 -1.3137 6427TIP3 H275856 9.844 5.759 1.548 -0.8956 0.0856 0.0787 6428TIP3 OH275857 6.425 8.942 9.562 0.1364 -0.2753 0.8563 6428TIP3 H175858 6.517 8.957 9.540 0.9624 -0.4745 3.7361 6428TIP3 H275859 6.420 8.963 9.655 -2.5674 -1.1307 0.9666 6429TIP3 OH275860 9.288 4.725 10.715 -0.0372 -0.6551 0.6128 6429TIP3 H175861 9.194 4.732 10.699 0.1065 -0.1291 -0.0455 6429TIP3 H275862 9.328 4.745 10.631 0.6361 -2.8591 0.3369 6430TIP3 OH275863 9.015 8.951 10.235 -0.1117 -0.0951 -0.3935 6430TIP3 H175864 9.046 9.041 10.222 -0.6323 0.1817 0.2924 6430TIP3 H275865 9.046 8.905 10.157 0.5270 0.5780 -0.5529 6431TIP3 OH275866 9.335 6.460 9.962 -0.1575 0.0031 -0.2076 6431TIP3 H175867 9.411 6.451 9.904 -1.9126 0.6395 -2.7487 6431TIP3 H275868 9.269 6.403 9.924 -2.0345 1.9323 -0.0245 6432TIP3 OH275869 7.229 8.621 8.428 -0.1077 -0.7737 0.4795 6432TIP3 H175870 7.240 8.616 8.523 -2.0587 0.4792 0.8329 6432TIP3 H275871 7.250 8.712 8.406 -1.9325 -0.3883 0.1273 6433TIP3 OH275872 9.091 5.809 11.514 0.5112 -0.3857 -0.2015 6433TIP3 H175873 9.083 5.753 11.436 -0.6736 1.0196 -1.1537 6433TIP3 H275874 9.165 5.867 11.494 1.1161 -0.9517 0.3598 6434TIP3 OH275875 6.143 6.125 1.657 0.1368 -0.4110 -0.0514 6434TIP3 H175876 6.233 6.142 1.627 0.5323 -2.0375 0.1244 6434TIP3 H275877 6.138 6.170 1.741 0.4338 0.5481 -0.5245 6435TIP3 OH275878 10.971 7.848 9.686 -0.3609 0.4695 -0.4432 6435TIP3 H175879 11.060 7.846 9.722 0.2241 -1.2080 -1.8811 6435TIP3 H275880 10.979 7.899 9.605 -1.4025 3.0689 0.9752 6436TIP3 OH275881 5.985 11.451 8.920 0.6232 -0.2090 0.1301 6436TIP3 H175882 6.061 11.400 8.895 -1.6238 -2.9416 -1.7126 6436TIP3 H275883 5.924 11.443 8.846 -3.7876 -3.1843 3.5254 6437TIP3 OH275884 8.195 11.104 0.215 0.4551 0.0946 -0.2162 6437TIP3 H175885 8.285 11.102 0.182 0.9634 -0.9894 1.1334 6437TIP3 H275886 8.154 11.178 0.170 1.8576 0.2767 -1.2519 6438TIP3 OH275887 9.192 8.785 7.813 -0.3251 0.1184 -0.3890 6438TIP3 H175888 9.271 8.805 7.764 -1.3835 -0.0150 -2.2627 6438TIP3 H275889 9.204 8.695 7.842 0.8062 0.5737 0.6504 6439TIP3 OH275890 0.740 5.085 0.639 -0.7601 0.0348 0.0164 6439TIP3 H175891 0.772 5.158 0.586 -1.1052 -0.8798 -1.5412 6439TIP3 H275892 0.652 5.111 0.666 -0.0665 1.0897 1.3396 6440TIP3 OH275893 10.515 9.843 2.359 -1.0405 0.1416 -0.6183 6440TIP3 H175894 10.464 9.917 2.392 -0.1576 -0.2140 1.7147 6440TIP3 H275895 10.470 9.766 2.394 -0.4387 -0.2876 -0.7838 6441TIP3 OH275896 0.928 4.861 10.121 -0.5140 -0.0991 -0.2027 6441TIP3 H175897 0.898 4.842 10.210 0.5447 -0.3846 0.1168 6441TIP3 H275898 0.927 4.956 10.115 -0.8356 -0.0866 0.0256 6442TIP3 OH275899 8.480 5.759 8.913 -0.8064 0.3401 0.8859 6442TIP3 H175900 8.500 5.743 8.821 -1.1129 1.7810 0.5334 6442TIP3 H275901 8.489 5.854 8.923 3.1064 -0.0365 3.2741 6443TIP3 OH275902 2.502 10.726 10.037 -0.3225 0.2166 0.2745 6443TIP3 H175903 2.425 10.674 10.014 -0.4919 -0.8704 2.8745 6443TIP3 H275904 2.467 10.802 10.084 0.1046 0.9700 -0.5961 6444TIP3 OH275905 4.605 10.268 4.019 0.7414 -0.0450 0.0192 6444TIP3 H175906 4.520 10.312 4.029 -0.0514 -1.0707 -1.7643 6444TIP3 H275907 4.666 10.339 4.000 -0.2226 0.4783 -1.2588 6445TIP3 OH275908 9.943 7.701 0.313 0.2599 0.5210 -0.5886 6445TIP3 H175909 9.917 7.772 0.255 -0.1639 0.2614 -0.7159 6445TIP3 H275910 9.912 7.729 0.400 -0.7352 0.0677 -0.7905 6446TIP3 OH275911 4.362 10.364 13.131 0.6701 -0.4721 0.1899 6446TIP3 H175912 4.417 10.365 13.053 -0.3596 1.5948 -0.5734 6446TIP3 H275913 4.272 10.373 13.098 0.1884 0.2243 1.5800 6447TIP3 OH275914 11.184 8.000 12.216 0.0230 0.2881 -0.6001 6447TIP3 H175915 11.139 8.058 12.277 0.0183 2.2145 -2.3350 6447TIP3 H275916 11.161 8.034 12.129 0.2077 -2.1955 -1.7052 6448TIP3 OH275917 0.923 6.201 3.258 -0.3992 0.5045 -0.3293 6448TIP3 H175918 0.848 6.255 3.232 -1.4386 -1.3653 -1.3864 6448TIP3 H275919 0.885 6.131 3.311 1.1822 1.8291 2.8139 6449TIP3 OH275920 9.741 6.641 9.093 -0.2350 -0.0882 -0.4880 6449TIP3 H175921 9.834 6.632 9.110 0.0588 0.0737 -1.8865 6449TIP3 H275922 9.716 6.559 9.051 -1.3702 -1.3049 2.3060 6450TIP3 OH275923 5.743 6.926 4.209 -0.7510 0.3178 0.3533 6450TIP3 H175924 5.814 6.960 4.262 0.8814 -0.3544 -1.2954 6450TIP3 H275925 5.752 6.831 4.215 -0.5600 0.2185 -1.0094 6451TIP3 OH275926 9.855 10.995 9.633 -0.2993 -0.3208 -0.0179 6451TIP3 H175927 9.800 10.990 9.554 1.9709 -0.5583 -1.6813 6451TIP3 H275928 9.793 10.987 9.706 -2.4756 -0.3032 -1.7590 6452TIP3 OH275929 3.178 10.155 13.285 0.1518 0.0750 0.3204 6452TIP3 H175930 3.159 10.199 13.202 -0.8110 -1.2879 -0.2114 6452TIP3 H275931 3.127 10.075 13.282 1.1178 -0.6304 1.6852 6453TIP3 OH275932 8.332 8.124 12.913 0.2927 -0.2943 -0.5508 6453TIP3 H175933 8.259 8.131 12.852 0.8503 0.1044 -1.1899 6453TIP3 H275934 8.334 8.210 12.956 0.1049 -0.4612 -0.2081 6454TIP3 OH275935 5.939 0.072 1.217 -0.1607 0.0020 -0.2291 6454TIP3 H175936 5.978 0.159 1.213 -0.9937 0.3514 -1.1585 6454TIP3 H275937 6.001 0.020 1.270 -0.2781 1.4597 1.4477 6455TIP3 OH275938 11.079 4.265 9.571 -0.2127 0.0476 0.5933 6455TIP3 H175939 11.120 4.242 9.488 0.4768 -0.3424 1.0382 6455TIP3 H275940 11.124 4.345 9.598 -1.9340 1.4442 -0.4685 6456TIP3 OH275941 8.277 5.090 12.183 -0.2778 -0.0170 -0.2152 6456TIP3 H175942 8.357 5.076 12.132 -0.3026 -1.3119 0.0581 6456TIP3 H275943 8.302 5.157 12.248 0.8425 -0.9640 0.3749 6457TIP3 OH275944 11.062 7.762 11.405 -0.1930 -0.4300 0.0445 6457TIP3 H175945 11.046 7.846 11.448 -1.8374 -0.3907 -0.5912 6457TIP3 H275946 11.052 7.781 11.312 1.0773 -0.9974 -0.2263 6458TIP3 OH275947 8.291 7.750 0.576 0.3175 -0.4649 0.1778 6458TIP3 H175948 8.268 7.780 0.664 0.2384 1.9860 -0.6113 6458TIP3 H275949 8.386 7.743 0.577 0.5328 1.7892 -0.1345 6459TIP3 OH275950 7.450 4.750 3.635 -0.1552 0.0846 0.4148 6459TIP3 H175951 7.364 4.746 3.675 0.2043 0.8445 1.3169 6459TIP3 H275952 7.494 4.823 3.679 1.2192 -0.7597 0.5243 6460TIP3 OH275953 8.556 10.028 8.816 -0.1726 -0.2092 0.0019 6460TIP3 H175954 8.466 10.060 8.818 -0.4014 -0.7270 -1.3591 6460TIP3 H275955 8.565 9.983 8.732 0.4904 -2.7693 1.3433 6461TIP3 OH275956 4.390 5.912 9.716 0.4420 -0.1504 -0.4129 6461TIP3 H175957 4.435 5.901 9.800 1.4307 2.0123 -0.6094 6461TIP3 H275958 4.300 5.933 9.739 0.6295 0.1037 0.1006 6462TIP3 OH275959 6.000 0.919 9.096 0.1919 0.1197 0.4535 6462TIP3 H175960 6.056 0.858 9.144 0.9141 -0.3492 -0.9352 6462TIP3 H275961 6.059 0.962 9.033 -1.3538 -2.3495 -2.9747 6463TIP3 OH275962 4.888 0.419 13.124 -0.2375 0.4522 0.1051 6463TIP3 H175963 4.961 0.385 13.176 -0.6047 -2.0553 -0.8953 6463TIP3 H275964 4.810 0.399 13.176 -0.4102 0.7395 -0.0382 6464TIP3 OH275965 1.846 0.589 9.617 0.0027 0.5362 0.7623 6464TIP3 H175966 1.827 0.652 9.686 -1.1770 -0.8493 1.7727 6464TIP3 H275967 1.879 0.642 9.544 -1.8891 2.4159 1.1936 6465TIP3 OH275968 5.415 2.953 8.369 0.2348 0.7311 -0.4010 6465TIP3 H175969 5.393 3.031 8.318 0.3593 0.2051 -1.2761 6465TIP3 H275970 5.332 2.906 8.377 0.3664 0.4338 -0.7792 6466TIP3 OH275971 11.263 11.378 10.668 0.1329 0.0893 -0.4855 6466TIP3 H175972 11.282 11.301 10.614 -2.7083 -1.8971 1.0677 6466TIP3 H275973 11.327 11.374 10.739 0.3747 -0.5180 -0.7293 6467TIP3 OH275974 11.257 4.984 12.904 0.3020 -0.1944 -0.1898 6467TIP3 H175975 11.163 4.997 12.906 0.2692 -0.0806 -1.6250 6467TIP3 H275976 11.268 4.890 12.890 0.4105 -0.2834 0.4811 6468TIP3 OH275977 7.318 8.817 0.990 -0.3751 0.0625 -0.6019 6468TIP3 H175978 7.223 8.809 0.997 -0.4708 1.0872 -0.5868 6468TIP3 H275979 7.332 8.877 0.917 0.2897 -0.6861 -1.1064 6469TIP3 OH275980 6.051 2.812 9.135 0.0062 0.3223 0.1858 6469TIP3 H175981 6.110 2.739 9.116 1.5117 2.0596 -2.5040 6469TIP3 H275982 6.095 2.861 9.205 0.4036 0.1134 0.0860 6470TIP3 OH275983 9.260 6.358 0.522 -0.5528 -0.5554 0.4940 6470TIP3 H175984 9.305 6.434 0.487 -1.3001 0.2661 1.2403 6470TIP3 H275985 9.170 6.389 0.538 -1.3530 -2.0766 -0.7870 6471TIP3 OH275986 7.806 7.886 1.195 -0.4947 0.4090 -0.1854 6471TIP3 H175987 7.743 7.821 1.165 -0.5012 0.2902 0.0799 6471TIP3 H275988 7.779 7.906 1.285 0.8387 -0.9204 0.5699 6472TIP3 OH275989 11.005 5.246 12.217 0.0397 0.4055 0.4462 6472TIP3 H175990 10.948 5.178 12.251 1.5281 -1.1081 0.0575 6472TIP3 H275991 11.033 5.295 12.294 0.0220 -0.2972 0.9025 6473TIP3 OH275992 8.447 2.389 8.993 -0.4169 0.0511 -0.0653 6473TIP3 H175993 8.420 2.465 8.940 0.3330 0.1676 -0.2924 6473TIP3 H275994 8.367 2.338 9.004 -1.1189 1.2792 0.7653 6474TIP3 OH275995 0.708 9.538 12.631 -1.0648 0.4583 0.9161 6474TIP3 H175996 0.776 9.566 12.570 -0.5930 1.0554 1.7116 6474TIP3 H275997 0.635 9.597 12.614 -0.8383 0.7950 1.1071 6475TIP3 OH275998 4.868 6.759 9.237 0.0887 0.1080 -0.1292 6475TIP3 H175999 4.775 6.743 9.218 -0.2929 0.7867 1.0561 6475TIP3 H276000 4.870 6.848 9.272 1.0807 -0.1997 0.6292 6476TIP3 OH276001 7.406 7.699 13.412 -0.5535 -0.3994 0.2146 6476TIP3 H176002 7.403 7.795 13.410 -0.2487 -0.3056 2.2839 6476TIP3 H276003 7.317 7.672 13.390 -1.1954 0.4608 1.5567 6477TIP3 OH276004 4.472 1.924 11.432 0.1827 0.5404 0.1368 6477TIP3 H176005 4.559 1.884 11.429 -0.2056 -0.2849 -2.2528 6477TIP3 H276006 4.412 1.851 11.445 -0.2202 1.0697 1.4594 6478TIP3 OH276007 9.369 1.356 11.720 0.4172 -0.2465 -0.0314 6478TIP3 H176008 9.306 1.291 11.690 0.3870 0.8007 -2.4205 6478TIP3 H276009 9.315 1.428 11.753 0.4523 -0.9819 1.7714 6479TIP3 OH276010 9.123 6.462 2.077 -0.2822 -0.3609 0.0046 6479TIP3 H176011 9.037 6.498 2.053 -0.2046 -0.1108 0.0993 6479TIP3 H276012 9.124 6.374 2.038 -0.2599 -0.0607 -0.6977 6480TIP3 OH276013 3.740 2.148 9.312 0.5779 0.5958 0.2962 6480TIP3 H176014 3.707 2.176 9.397 0.6739 -1.0441 0.9129 6480TIP3 H276015 3.824 2.193 9.302 1.1095 -0.0799 1.6017 6481TIP3 OH276016 6.749 7.618 2.217 -0.0655 -0.0123 0.6124 6481TIP3 H176017 6.674 7.582 2.169 0.0369 0.2159 0.2737 6481TIP3 H276018 6.754 7.709 2.187 -0.8531 0.5536 2.0994 6482TIP3 OH276019 6.124 8.419 11.260 0.6997 0.3052 -0.0097 6482TIP3 H176020 6.145 8.456 11.174 2.1147 1.1761 0.6877 6482TIP3 H276021 6.200 8.439 11.315 -0.0545 -0.4837 1.3825 6483TIP3 OH276022 7.588 8.301 10.707 -0.0220 -0.2664 0.1038 6483TIP3 H176023 7.557 8.269 10.623 -0.5609 1.8248 -0.5600 6483TIP3 H276024 7.509 8.330 10.752 0.4755 0.8535 0.3072 6484TIP3 OH276025 5.366 11.263 3.703 0.0942 -0.4996 0.1263 6484TIP3 H176026 5.432 11.317 3.747 -1.8306 0.5502 1.9152 6484TIP3 H276027 5.330 11.320 3.636 0.9801 -1.0850 -0.8755 6485TIP3 OH276028 6.612 9.141 10.789 -0.2761 -0.0152 0.6186 6485TIP3 H176029 6.606 9.135 10.884 1.2441 -0.6717 0.7015 6485TIP3 H276030 6.611 9.050 10.759 1.5157 0.0654 0.2064 6486TIP3 OH276031 0.593 6.115 10.931 0.0152 -0.1483 0.1929 6486TIP3 H176032 0.621 6.025 10.946 -0.3835 -0.3993 -0.5203 6486TIP3 H276033 0.672 6.167 10.944 0.4448 -0.6854 -0.2380 6487TIP3 OH276034 0.330 6.555 13.230 0.5570 0.0790 0.4173 6487TIP3 H176035 0.339 6.650 13.223 -0.5096 0.1544 -0.1372 6487TIP3 H276036 0.239 6.537 13.207 1.2410 -1.2584 -1.5466 6488TIP3 OH276037 7.630 5.676 -0.020 -0.2615 0.1471 0.1400 6488TIP3 H176038 7.548 5.648 0.020 -0.1108 0.4706 0.6893 6488TIP3 H276039 7.691 5.687 0.053 0.0558 0.6236 -0.1847 6489TIP3 OH276040 0.087 6.833 9.604 0.5470 -0.4526 0.0449 6489TIP3 H176041 0.155 6.794 9.549 1.1424 1.2110 -0.4614 6489TIP3 H276042 0.119 6.822 9.693 0.9257 -0.7031 -0.1174 6490TIP3 OH276043 9.902 10.536 8.448 -0.8824 0.5752 0.4680 6490TIP3 H176044 9.867 10.491 8.372 2.5849 1.3956 -1.8395 6490TIP3 H276045 9.989 10.498 8.462 -0.5171 1.9797 2.6074 6491TIP3 OH276046 7.863 7.917 10.011 0.4804 -0.3482 -0.0270 6491TIP3 H176047 7.842 7.956 9.926 2.5577 1.2982 0.1157 6491TIP3 H276048 7.784 7.928 10.063 -0.9422 -1.6560 -1.7786 6492TIP3 OH276049 3.320 8.814 11.091 -0.1185 -0.0469 -0.2715 6492TIP3 H176050 3.327 8.719 11.106 0.7637 0.0778 0.1469 6492TIP3 H276051 3.257 8.844 11.157 -1.2199 -0.4850 -1.0839 6493TIP3 OH276052 5.683 2.813 12.272 -0.2855 0.2574 0.3065 6493TIP3 H176053 5.715 2.851 12.191 0.3014 0.4600 0.6261 6493TIP3 H276054 5.607 2.867 12.296 -1.6863 -0.9857 -1.1029 6494TIP3 OH276055 5.149 1.764 0.392 0.4834 0.1680 -0.4684 6494TIP3 H176056 5.072 1.764 0.336 0.6435 1.9233 -0.7529 6494TIP3 H276057 5.221 1.792 0.335 0.9653 0.3477 0.2098 6495TIP3 OH276058 11.500 1.990 0.271 0.0307 -0.2209 0.3139 6495TIP3 H176059 11.419 2.009 0.318 -0.0945 2.1122 -0.7090 6495TIP3 H276060 11.472 1.955 0.186 0.0545 0.5875 -0.0406 6496TIP3 OH276061 10.939 8.051 3.029 -0.1462 -0.6306 0.4800 6496TIP3 H176062 10.874 8.121 3.038 1.4497 0.8261 1.1776 6496TIP3 H276063 10.961 8.027 3.119 -2.2879 -3.7057 0.3266 6497TIP3 OH276064 10.264 7.706 12.437 -0.2842 0.1618 0.2226 6497TIP3 H176065 10.250 7.779 12.498 -0.3279 -0.0540 0.4753 6497TIP3 H276066 10.349 7.670 12.463 -0.4645 -0.1466 0.3805 6498TIP3 OH276067 6.172 10.017 11.547 -0.0458 -0.1274 0.5077 6498TIP3 H176068 6.212 10.093 11.505 -0.0849 0.1747 1.0103 6498TIP3 H276069 6.192 10.028 11.641 -1.4180 0.0991 0.7918 6499TIP3 OH276070 6.156 4.757 9.660 0.2117 -0.2137 0.3092 6499TIP3 H176071 6.061 4.740 9.657 0.2898 -0.5404 -0.6129 6499TIP3 H276072 6.165 4.845 9.623 0.3571 -0.6200 -0.6532 6500TIP3 OH276073 9.442 8.845 7.670 -0.7318 -0.0087 0.3214 6500TIP3 H176074 9.513 8.808 7.724 -0.9709 -0.0327 0.6190 6500TIP3 H276075 9.460 8.939 7.668 -0.3566 -0.0835 -0.0946 6501TIP3 OH276076 2.332 7.937 9.677 -0.2813 -0.1950 0.1848 6501TIP3 H176077 2.298 7.849 9.662 0.9682 -0.7520 0.5885 6501TIP3 H276078 2.386 7.955 9.600 1.0570 -0.5727 1.0188 6502TIP3 OH276079 2.925 6.506 1.747 0.4207 0.0394 0.3399 6502TIP3 H176080 2.985 6.570 1.787 -1.6368 1.6344 1.0651 6502TIP3 H276081 2.895 6.453 1.821 0.1878 -0.0950 0.1473 6503TIP3 OH276082 11.316 6.716 9.776 0.0919 0.9269 -0.6863 6503TIP3 H176083 11.224 6.711 9.752 -0.0500 0.9645 -0.1665 6503TIP3 H276084 11.336 6.810 9.774 -0.0815 0.9839 -0.0908 6504TIP3 OH276085 5.301 10.078 10.310 -0.3329 0.3345 -0.1740 6504TIP3 H176086 5.224 10.115 10.354 0.5185 0.1695 1.5633 6504TIP3 H276087 5.316 9.995 10.354 0.4985 0.0933 -0.8893 6505TIP3 OH276088 0.127 3.676 2.479 -0.3980 0.3492 -0.2735 6505TIP3 H176089 0.039 3.695 2.446 -0.6127 -1.6588 -0.9491 6505TIP3 H276090 0.183 3.680 2.401 -0.5307 -2.0618 -0.5557 6506TIP3 OH276091 5.801 1.262 9.458 -0.4069 0.2287 -0.1083 6506TIP3 H176092 5.829 1.251 9.367 -0.8716 2.2780 -0.5518 6506TIP3 H276093 5.882 1.255 9.508 -0.0890 -0.5391 -0.7030 6507TIP3 OH276094 4.563 5.410 8.480 -0.2286 0.1923 0.2716 6507TIP3 H176095 4.640 5.375 8.525 -1.2615 0.1936 2.1326 6507TIP3 H276096 4.509 5.334 8.461 0.3781 0.1392 -1.4406 6508TIP3 OH276097 0.372 2.993 0.096 -0.0945 -0.4364 -0.7461 6508TIP3 H176098 0.325 2.968 0.016 -1.3540 -1.8523 0.3774 6508TIP3 H276099 0.453 2.941 0.093 0.0091 -0.2592 -1.2171 6509TIP3 OH276100 9.589 2.057 9.181 -0.1149 0.8734 -0.0541 6509TIP3 H176101 9.501 2.045 9.146 -0.0860 -1.2942 0.4953 6509TIP3 H276102 9.590 2.147 9.214 -2.5042 0.5726 1.0074 6510TIP3 OH276103 4.861 6.094 10.252 -0.0081 0.1348 0.2948 6510TIP3 H176104 4.809 6.093 10.172 1.2743 -3.3150 -0.6652 6510TIP3 H276105 4.936 6.150 10.231 -0.9008 1.2854 0.0456 6511TIP3 OH276106 5.684 10.482 0.636 0.0512 0.0537 -0.4092 6511TIP3 H176107 5.749 10.533 0.588 0.5270 -0.5635 -0.4264 6511TIP3 H276108 5.735 10.423 0.692 -0.4734 -1.0142 -1.0220 6512TIP3 OH276109 1.945 4.559 11.514 0.0609 -0.3130 -0.3249 6512TIP3 H176110 1.934 4.642 11.559 -2.4067 -0.4723 -0.5083 6512TIP3 H276111 1.860 4.541 11.473 -0.5307 -4.2686 2.0753 6513TIP3 OH276112 6.626 9.678 9.830 0.1227 -0.3171 0.7041 6513TIP3 H176113 6.674 9.718 9.902 -0.3137 -0.2666 0.9693 6513TIP3 H276114 6.682 9.691 9.753 -0.5737 1.9922 0.4980 6514TIP3 OH276115 9.898 9.732 8.799 -0.6007 0.0666 0.2730 6514TIP3 H176116 9.963 9.755 8.866 -0.6265 0.4666 0.1650 6514TIP3 H276117 9.931 9.773 8.719 0.4389 -1.9966 -0.4251 6515TIP3 OH276118 3.001 7.545 10.038 -0.1121 -0.2844 -0.3599 6515TIP3 H176119 3.087 7.586 10.026 -0.4452 0.3239 -0.7363 6515TIP3 H276120 2.997 7.478 9.970 -0.2595 0.2496 -0.8938 6516TIP3 OH276121 10.704 7.010 10.307 -0.3211 -0.4051 0.0044 6516TIP3 H176122 10.795 7.027 10.332 -0.1770 0.8351 -1.2548 6516TIP3 H276123 10.652 7.071 10.360 -0.2569 0.1747 -0.5917 6517TIP3 OH276124 5.905 4.079 3.707 0.0586 -0.2670 0.6625 6517TIP3 H176125 5.924 4.105 3.617 -0.9343 -0.8099 0.2776 6517TIP3 H276126 5.984 4.102 3.756 1.0147 -0.9285 -0.5316 6518TIP3 OH276127 7.199 0.040 10.315 -0.1256 0.0799 1.0444 6518TIP3 H176128 7.191 0.083 10.230 1.0481 -0.4940 0.6175 6518TIP3 H276129 7.204 0.112 10.378 1.4888 0.6004 0.3743 6519TIP3 OH276130 8.230 5.738 3.976 -0.4432 0.5121 -0.3299 6519TIP3 H176131 8.150 5.693 3.948 -0.7691 1.9751 -1.9397 6519TIP3 H276132 8.205 5.830 3.982 0.9558 0.9070 -0.2285 6520TIP3 OH276133 9.066 2.419 8.761 -0.0071 -0.3253 -0.6055 6520TIP3 H176134 9.131 2.457 8.703 0.2602 -0.8034 -0.6201 6520TIP3 H276135 9.095 2.329 8.775 -0.4645 -0.4335 -0.3193 6521TIP3 OH276136 5.140 1.547 1.414 -0.2481 -0.1866 -0.1037 6521TIP3 H176137 5.067 1.487 1.432 0.2998 -1.4616 -1.8733 6521TIP3 H276138 5.123 1.580 1.326 2.2407 -2.0414 -1.4023 6522TIP3 OH276139 10.166 9.058 13.175 0.3499 -0.0376 0.1384 6522TIP3 H176140 10.134 8.969 13.191 -0.5108 -0.2283 -2.2864 6522TIP3 H276141 10.209 9.083 13.257 0.0546 -2.4277 1.0987 6523TIP3 OH276142 10.367 8.825 8.727 -0.4154 -0.1245 0.3867 6523TIP3 H176143 10.429 8.865 8.788 0.2114 -0.3056 -0.1178 6523TIP3 H276144 10.358 8.735 8.758 -0.0791 -0.2230 0.2078 6524TIP3 OH276145 9.318 8.486 13.070 -0.0694 0.2797 0.9473 6524TIP3 H176146 9.345 8.577 13.058 -1.0277 0.2824 -2.4573 6524TIP3 H276147 9.226 8.491 13.093 0.1918 0.1396 2.0836 6525TIP3 OH276148 2.570 10.008 12.229 -0.2774 0.7253 0.2963 6525TIP3 H176149 2.636 10.007 12.298 0.7257 1.1163 -0.6290 6525TIP3 H276150 2.573 10.097 12.194 -1.2646 0.7330 0.2086 6526TIP3 OH276151 8.205 3.776 10.448 0.1253 0.2379 -0.1542 6526TIP3 H176152 8.146 3.738 10.513 -0.0016 1.1172 0.2626 6526TIP3 H276153 8.293 3.764 10.484 0.0270 1.0995 0.3953 6527TIP3 OH276154 0.123 6.786 12.030 -0.1572 -0.2238 -0.1337 6527TIP3 H176155 0.217 6.774 12.043 -0.3354 -1.6237 -0.0571 6527TIP3 H276156 0.106 6.875 12.061 1.3679 0.5875 -1.4894 6528TIP3 OH276157 8.033 6.346 11.453 0.8066 0.1489 -0.0721 6528TIP3 H176158 8.000 6.347 11.542 0.2404 -0.2196 -0.2723 6528TIP3 H276159 8.128 6.338 11.463 0.6594 -1.2678 0.5006 6529TIP3 OH276160 7.514 10.614 13.547 -0.0095 0.1811 -0.6630 6529TIP3 H176161 7.430 10.583 13.514 -0.0921 0.5271 -0.7904 6529TIP3 H276162 7.579 10.574 13.490 -0.0649 -0.3910 -0.3246 6530TIP3 OH276163 5.641 2.624 9.213 0.3611 -0.0190 0.2842 6530TIP3 H176164 5.555 2.647 9.180 1.1388 0.4624 -1.5304 6530TIP3 H276165 5.626 2.547 9.268 -1.0907 -0.5940 -0.8650 6531TIP3 OH276166 0.246 9.739 9.548 -0.3824 -0.4152 -0.2379 6531TIP3 H176167 0.271 9.829 9.569 1.8620 -0.6030 -1.7331 6531TIP3 H276168 0.233 9.697 9.633 -1.0543 1.1898 0.4924 6532TIP3 OH276169 8.234 7.407 11.407 0.2570 0.5086 0.0975 6532TIP3 H176170 8.192 7.451 11.481 0.9511 0.2545 0.6520 6532TIP3 H276171 8.161 7.383 11.350 -0.1165 3.1302 -0.6775 6533TIP3 OH276172 5.609 9.223 12.795 0.2102 0.1343 0.0114 6533TIP3 H176173 5.635 9.131 12.794 0.2062 0.1019 -2.4565 6533TIP3 H276174 5.520 9.223 12.759 -1.4416 0.7701 3.6721 6534TIP3 OH276175 11.433 1.090 10.930 -0.3227 0.3371 0.3699 6534TIP3 H176176 11.439 1.035 10.852 3.9409 -0.3220 0.8926 6534TIP3 H276177 11.397 1.032 10.998 -2.4819 0.4396 -0.5999 6535TIP3 OH276178 6.359 10.934 0.058 0.8619 -0.3485 -0.2492 6535TIP3 H176179 6.370 10.987 -0.020 -1.2031 -0.6611 -0.8168 6535TIP3 H276180 6.437 10.880 0.062 0.8186 -0.6481 -2.3685 6536TIP3 OH276181 11.080 2.857 11.109 0.0020 1.1280 0.3649 6536TIP3 H176182 11.029 2.807 11.173 1.8208 1.2161 1.9805 6536TIP3 H276183 11.034 2.941 11.102 -1.2751 0.4263 0.0933 6537TIP3 OH276184 7.111 7.569 9.269 0.0451 -0.0657 -0.4270 6537TIP3 H176185 7.091 7.564 9.362 0.0273 -0.7048 -0.4630 6537TIP3 H276186 7.029 7.545 9.226 -0.0147 0.4540 -0.6171 6538TIP3 OH276187 10.173 9.583 12.888 0.1516 -0.1873 -0.0880 6538TIP3 H176188 10.192 9.626 12.971 -0.1230 -0.9076 0.3635 6538TIP3 H276189 10.081 9.603 12.870 0.0409 -0.5209 0.0911 6539TIP3 OH276190 2.749 8.343 12.355 -0.0142 0.1512 0.5652 6539TIP3 H176191 2.672 8.299 12.319 -1.5169 2.5363 0.6068 6539TIP3 H276192 2.724 8.363 12.445 1.4168 -0.6384 1.1595 6540TIP3 OH276193 8.416 5.337 9.532 -0.1636 0.2448 0.0271 6540TIP3 H176194 8.437 5.392 9.456 -0.2391 0.9033 0.4733 6540TIP3 H276195 8.464 5.378 9.604 -0.8304 0.1716 0.5205 6541TIP3 OH276196 7.414 4.410 9.004 0.1698 -1.0261 -0.4038 6541TIP3 H176197 7.488 4.403 8.943 -0.2731 -2.4997 -0.8125 6541TIP3 H276198 7.399 4.504 9.012 2.8108 -0.6130 0.6006 6542TIP3 OH276199 10.792 3.211 9.801 0.0149 0.2637 0.8134 6542TIP3 H176200 10.858 3.278 9.817 -0.7795 0.8384 1.7392 6542TIP3 H276201 10.750 3.197 9.886 0.5287 -1.8148 0.7846 6543TIP3 OH276202 8.000 1.488 9.256 0.2086 -0.3203 -0.4712 6543TIP3 H176203 8.054 1.414 9.229 2.1887 0.5751 0.7626 6543TIP3 H276204 7.986 1.474 9.350 -1.8203 -0.5354 -0.7548 6544TIP3 OH276205 1.335 6.446 13.454 -0.1502 0.0251 0.1163 6544TIP3 H176206 1.257 6.448 13.509 0.0586 1.5525 0.4094 6544TIP3 H276207 1.350 6.353 13.436 -2.5230 -0.2613 -0.6876 6545TIP3 OH276208 9.765 11.055 1.235 0.4969 0.9113 -0.8184 6545TIP3 H176209 9.804 11.129 1.188 0.5151 1.1908 -0.3661 6545TIP3 H276210 9.751 11.087 1.324 -1.0961 0.9412 -1.0469 6546TIP3 OH276211 6.057 10.485 12.016 0.1059 -0.1774 0.5991 6546TIP3 H176212 6.142 10.445 12.033 0.1060 -0.3653 0.1782 6546TIP3 H276213 6.068 10.577 12.040 0.1210 -0.4095 1.5302 6547TIP3 OH276214 2.620 7.982 12.182 -0.1520 0.5182 -0.3853 6547TIP3 H176215 2.632 7.887 12.177 -2.9211 0.0732 0.0746 6547TIP3 H276216 2.535 7.997 12.141 0.3587 2.8641 -0.6876 6548TIP3 OH276217 0.198 8.045 11.820 -0.5216 -0.2544 0.0196 6548TIP3 H176218 0.169 8.136 11.830 -1.5287 -0.7060 1.6689 6548TIP3 H276219 0.118 7.997 11.798 -0.3814 -1.0042 1.0691 6549TIP3 OH276220 6.873 1.864 13.044 -0.7769 0.2516 -0.2359 6549TIP3 H176221 6.854 1.785 12.993 -2.6578 0.6725 -0.2557 6549TIP3 H276222 6.825 1.933 12.998 1.6948 1.6645 -0.8532 6550TIP3 OH276223 9.134 6.279 10.392 -0.4498 0.4006 0.0519 6550TIP3 H176224 9.068 6.345 10.414 1.1135 2.0808 -0.1485 6550TIP3 H276225 9.115 6.256 10.301 -1.2766 0.1918 0.2626 6551TIP3 OH276226 8.334 11.235 12.508 -0.2118 -0.2893 0.0035 6551TIP3 H176227 8.381 11.177 12.447 -1.5805 -0.6444 -0.7526 6551TIP3 H276228 8.391 11.312 12.517 0.6644 -0.8434 -0.6046 6552TIP3 OH276229 0.960 1.701 13.152 -0.5760 -0.1316 -0.4605 6552TIP3 H176230 0.886 1.746 13.111 -1.9412 -2.1756 -0.3820 6552TIP3 H276231 0.990 1.762 13.221 -3.3478 0.0587 0.7020 6553TIP3 OH276232 7.988 9.286 10.793 -0.1658 0.3831 0.0284 6553TIP3 H176233 7.987 9.221 10.722 0.0737 1.4683 -0.9940 6553TIP3 H276234 8.074 9.328 10.785 -0.6512 1.4108 0.1240 6554TIP3 OH276235 0.410 3.539 11.903 0.1197 0.2872 -0.6380 6554TIP3 H176236 0.341 3.517 11.840 0.6679 -1.3536 -0.7149 6554TIP3 H276237 0.379 3.503 11.986 -0.5450 2.3430 0.0623 6555TIP3 OH276238 3.374 2.010 1.863 -0.5512 -0.4171 0.3956 6555TIP3 H176239 3.389 1.919 1.837 -0.8577 -0.8029 1.5360 6555TIP3 H276240 3.447 2.058 1.824 -1.3925 -0.8228 -1.8259 6556TIP3 OH276241 4.046 7.657 9.820 -0.4068 0.0007 0.4529 6556TIP3 H176242 4.073 7.745 9.792 -1.1805 -0.0334 -0.4341 6556TIP3 H276243 3.993 7.673 9.898 0.2602 0.2345 0.8734 6557TIP3 OH276244 5.858 7.637 8.779 -0.2761 -0.0107 0.2344 6557TIP3 H176245 5.885 7.667 8.692 -2.5675 1.5274 -0.0203 6557TIP3 H276246 5.784 7.579 8.763 -0.5950 0.1281 1.1362 6558TIP3 OH276247 10.780 7.615 12.344 -0.3712 -0.9309 0.0591 6558TIP3 H176248 10.840 7.607 12.418 -0.0834 -0.5473 -0.1321 6558TIP3 H276249 10.825 7.573 12.271 -0.2785 -0.5329 -0.1158 6559TIP3 OH276250 10.383 1.795 12.842 0.0552 0.1466 0.6392 6559TIP3 H176251 10.356 1.767 12.930 0.2099 -3.6227 -0.3272 6559TIP3 H276252 10.478 1.803 12.849 0.2953 -2.0362 0.4536 6560TIP3 OH276253 10.453 10.149 11.650 -0.1639 0.1236 -0.2058 6560TIP3 H176254 10.411 10.232 11.629 0.7281 0.1048 -2.2724 6560TIP3 H276255 10.518 10.136 11.581 2.5531 -0.3641 2.2029 6561TIP3 OH276256 3.539 9.304 0.717 -0.5089 -0.0816 -0.0497 6561TIP3 H176257 3.514 9.227 0.665 -2.1709 1.1331 -1.1443 6561TIP3 H276258 3.456 9.346 0.739 0.0023 -0.9680 4.4701 6562TIP3 OH276259 2.999 10.657 11.384 -0.7065 0.0466 0.0397 6562TIP3 H176260 3.037 10.613 11.308 -1.1948 1.2274 -0.9231 6562TIP3 H276261 3.020 10.600 11.458 2.5265 0.3428 -0.4633 6563TIP3 OH276262 4.153 3.171 3.553 -0.3252 -0.2275 -0.6949 6563TIP3 H176263 4.188 3.257 3.577 0.2608 -0.7279 0.2913 6563TIP3 H276264 4.101 3.188 3.474 0.8249 0.8115 -1.2640 6564TIP3 OH276265 9.235 8.700 12.146 0.3369 -0.1850 -0.7797 6564TIP3 H176266 9.144 8.684 12.171 -0.5856 -1.4658 -4.3961 6564TIP3 H276267 9.281 8.619 12.169 0.7104 0.5549 1.2817 6565TIP3 OH276268 5.782 3.985 9.496 -0.1976 0.5444 -0.1449 6565TIP3 H176269 5.744 4.025 9.574 0.1556 1.7987 -0.5906 6565TIP3 H276270 5.712 3.930 9.461 -0.3833 0.0239 1.0013 6566TIP3 OH276271 2.787 10.147 12.629 -0.3981 0.2512 0.0911 6566TIP3 H176272 2.694 10.162 12.647 -0.4576 -1.0658 1.0402 6566TIP3 H276273 2.829 10.153 12.714 -0.1860 -2.8056 0.3162 6567TIP3 OH276274 5.855 3.565 9.977 0.1330 -0.3311 0.1416 6567TIP3 H176275 5.897 3.610 9.903 1.7581 -0.8746 0.7025 6567TIP3 H276276 5.917 3.498 10.003 0.5213 1.0656 3.2618 6568TIP3 OH276277 7.071 9.602 10.658 -0.1539 0.2369 0.3970 6568TIP3 H176278 7.071 9.679 10.714 0.3173 1.0859 -0.7232 6568TIP3 H276279 7.158 9.564 10.668 -0.4958 -0.3597 1.2036 6569TIP3 OH276280 5.139 4.417 10.650 -0.4431 0.6570 -0.7623 6569TIP3 H176281 5.092 4.470 10.715 -0.7471 0.1189 -0.5330 6569TIP3 H276282 5.078 4.410 10.577 -0.2637 0.9155 -0.9394 6570TIP3 OH276283 3.454 9.518 12.973 -0.1535 -0.4006 -0.2732 6570TIP3 H176284 3.461 9.475 13.059 0.1185 -1.1487 -0.6579 6570TIP3 H276285 3.428 9.608 12.993 -2.4274 -1.1552 0.4992 6571TIP3 OH276286 0.958 9.634 11.741 -0.1157 -0.2151 -0.3840 6571TIP3 H176287 1.036 9.637 11.685 -0.1403 1.4460 -0.3776 6571TIP3 H276288 0.988 9.667 11.825 -0.4749 -1.0856 0.0973 6572TIP3 OH276289 9.805 8.437 9.050 -0.6148 -0.1408 -0.4288 6572TIP3 H176290 9.859 8.513 9.032 -0.1036 -0.3287 0.2521 6572TIP3 H276291 9.758 8.459 9.130 0.4701 -0.9974 0.4775 6573TIP3 OH276292 0.522 3.557 8.975 -0.3356 0.2980 -0.4572 6573TIP3 H176293 0.568 3.636 9.003 -1.7731 0.8683 0.3632 6573TIP3 H276294 0.588 3.488 8.981 0.5195 1.1590 0.3172 6574TIP3 OH276295 8.888 7.417 11.527 0.3636 0.0605 -0.0618 6574TIP3 H176296 8.828 7.453 11.461 -0.2688 1.2008 1.0821 6574TIP3 H276297 8.899 7.325 11.503 -3.9396 -0.9789 1.1172 6575TIP3 OH276298 1.296 11.108 0.164 0.0978 -0.2990 0.0500 6575TIP3 H176299 1.352 11.030 0.169 -0.8196 -0.9359 0.8148 6575TIP3 H276300 1.240 11.102 0.242 0.1336 1.2299 0.2139 6576TIP3 OH276301 10.197 11.002 10.902 -0.7192 0.6310 -0.1403 6576TIP3 H176302 10.281 11.029 10.939 -0.9642 0.8657 0.2569 6576TIP3 H276303 10.180 10.915 10.939 -0.5150 0.4580 -0.4507 6577TIP3 OH276304 11.358 8.968 3.708 -0.0887 0.2777 -0.3993 6577TIP3 H176305 11.440 8.969 3.757 0.0491 -0.7226 -0.5959 6577TIP3 H276306 11.337 8.876 3.696 -1.8233 0.4881 0.6023 6578TIP3 OH276307 7.614 7.857 9.823 0.2468 -0.0712 0.4165 6578TIP3 H176308 7.519 7.868 9.830 -0.2665 -3.4903 0.6021 6578TIP3 H276309 7.643 7.929 9.768 -2.1024 2.2487 2.0025 6579TIP3 OH276310 8.804 4.746 1.694 0.1100 -0.3223 0.1631 6579TIP3 H176311 8.832 4.680 1.631 1.7007 -0.2867 0.7878 6579TIP3 H276312 8.711 4.728 1.708 0.0432 -1.1520 -1.1820 6580TIP3 OH276313 1.764 7.593 0.792 -0.5526 -0.5913 -0.1485 6580TIP3 H176314 1.691 7.652 0.813 -0.4065 1.1014 -3.7146 6580TIP3 H276315 1.842 7.648 0.800 0.1654 -1.7447 1.2817 6581TIP3 OH276316 2.570 1.624 9.163 -0.3854 -0.0404 0.6538 6581TIP3 H176317 2.577 1.646 9.070 -3.1618 -0.2126 0.3198 6581TIP3 H276318 2.636 1.556 9.177 0.9526 0.8928 -0.8531 6582TIP3 OH276319 0.421 10.991 11.684 0.6457 0.6608 -0.7110 6582TIP3 H176320 0.369 11.047 11.626 -1.3549 0.3198 0.6249 6582TIP3 H276321 0.502 11.039 11.698 -0.2733 2.3963 -1.0239 6583TIP3 OH276322 9.969 7.510 11.034 0.4809 0.4695 -0.2970 6583TIP3 H176323 10.048 7.544 10.991 0.3956 0.4066 -0.5067 6583TIP3 H276324 9.915 7.587 11.049 0.0495 0.3793 -1.2638 6584TIP3 OH276325 2.028 10.971 11.556 -0.2668 -0.0477 0.3368 6584TIP3 H176326 1.985 11.047 11.517 1.9373 0.5955 -1.0415 6584TIP3 H276327 2.013 10.900 11.493 -0.1383 -0.0854 0.3493 6585TIP3 OH276328 9.715 9.780 1.737 0.1707 -0.2019 -0.1906 6585TIP3 H176329 9.698 9.692 1.703 -1.9487 0.2850 -0.5097 6585TIP3 H276330 9.671 9.838 1.676 -1.5843 0.8412 1.9636 6586TIP3 OH276331 8.627 0.441 1.095 0.3189 0.1620 0.3405 6586TIP3 H176332 8.605 0.456 1.003 0.6916 -0.8911 0.0664 6586TIP3 H276333 8.544 0.412 1.135 -0.2270 2.1205 0.7139 6587TIP3 OH276334 8.917 8.150 9.132 0.4755 -0.0400 -0.0999 6587TIP3 H176335 8.950 8.208 9.064 0.9095 -0.7253 -0.4881 6587TIP3 H276336 8.846 8.102 9.090 0.5877 -0.2956 -0.0028 6588TIP3 OH276337 9.459 3.816 9.384 -0.0804 0.3509 -0.0183 6588TIP3 H176338 9.534 3.757 9.397 -0.0868 0.5474 1.0467 6588TIP3 H276339 9.478 3.891 9.441 -1.6728 -0.1514 1.2416 6589TIP3 OH276340 10.636 9.335 9.109 -0.0132 0.0336 0.3795 6589TIP3 H176341 10.617 9.351 9.201 -0.6102 0.9426 0.1102 6589TIP3 H276342 10.649 9.240 9.103 2.4113 0.1833 1.8229 6590TIP3 OH276343 6.398 8.632 10.138 -0.2760 0.6078 0.0339 6590TIP3 H176344 6.367 8.542 10.134 -0.0344 0.5409 -0.4587 6590TIP3 H276345 6.324 8.683 10.104 -0.8443 0.7212 1.3674 6591TIP3 OH276346 3.136 3.917 10.192 0.0993 0.5959 -0.3596 6591TIP3 H176347 3.058 3.882 10.149 -1.9430 2.2203 1.7514 6591TIP3 H276348 3.150 3.858 10.267 0.6249 0.5925 -0.4566 6592TIP3 OH276349 10.938 1.435 2.833 -0.6532 -0.2155 -0.1508 6592TIP3 H176350 10.919 1.437 2.927 0.3989 -2.4151 0.1728 6592TIP3 H276351 11.023 1.392 2.827 -1.5620 -1.8769 -2.2103 6593TIP3 OH276352 8.663 10.618 10.755 -1.1279 0.0704 0.0896 6593TIP3 H176353 8.703 10.540 10.716 -0.1129 0.9736 -0.7412 6593TIP3 H276354 8.588 10.637 10.698 -0.9539 0.1015 -0.1325 6594TIP3 OH276355 6.460 7.527 13.307 -0.3498 -0.3745 -0.1040 6594TIP3 H176356 6.415 7.556 13.228 -0.5474 0.0445 0.1606 6594TIP3 H276357 6.390 7.501 13.367 -0.2563 0.4101 0.3581 6595TIP3 OH276358 10.717 6.448 8.326 0.0143 0.6185 -0.1140 6595TIP3 H176359 10.635 6.398 8.328 0.1514 0.3876 1.7060 6595TIP3 H276360 10.785 6.382 8.310 -0.1355 0.8276 -1.7500 6596TIP3 OH276361 9.965 8.908 12.362 0.1693 0.1545 -0.4484 6596TIP3 H176362 10.008 8.823 12.367 -2.0838 -1.0309 -0.0319 6596TIP3 H276363 9.902 8.899 12.291 -1.3808 0.8104 0.7716 6597TIP3 OH276364 8.807 5.001 12.755 -0.2740 -0.2696 -0.3925 6597TIP3 H176365 8.849 4.917 12.773 0.6773 0.4801 1.1381 6597TIP3 H276366 8.879 5.062 12.743 -0.9479 0.4510 -0.8937 6598TIP3 OH276367 3.065 9.464 10.781 -0.2729 -0.0497 0.2207 6598TIP3 H176368 3.064 9.405 10.706 -0.6610 0.1314 0.0792 6598TIP3 H276369 3.156 9.467 10.808 -0.0147 0.3961 -0.6576 6599TIP3 OH276370 11.580 5.398 11.010 0.0324 -0.0792 0.7461 6599TIP3 H176371 11.645 5.337 11.046 1.1077 0.0814 -0.8078 6599TIP3 H276372 11.621 5.431 10.929 -2.2005 -0.3972 -0.5933 6600TIP3 OH276373 10.023 7.242 13.315 0.0592 0.3062 -0.0648 6600TIP3 H176374 10.099 7.284 13.275 0.3000 -1.1750 -1.2825 6600TIP3 H276375 9.972 7.211 13.241 -0.8063 -0.3066 0.7683 6601TIP3 OH276376 5.579 2.292 11.705 -1.1260 0.2777 -0.1165 6601TIP3 H176377 5.586 2.381 11.669 0.4303 -0.0103 -0.5801 6601TIP3 H276378 5.484 2.277 11.712 -1.4241 1.7155 -0.6641 6602TIP3 OH276379 9.098 8.582 1.275 -0.1073 0.0397 0.6169 6602TIP3 H176380 9.155 8.548 1.207 -0.6164 0.0956 0.1581 6602TIP3 H276381 9.048 8.652 1.232 -0.2462 0.2502 1.1132 6603TIP3 OH276382 4.657 10.513 9.748 -0.0683 0.3257 -0.0691 6603TIP3 H176383 4.704 10.499 9.666 2.9725 -0.2715 1.6145 6603TIP3 H276384 4.671 10.605 9.768 0.8297 0.0560 0.6328 6604TIP3 OH276385 9.745 8.557 9.521 0.6750 -0.3329 0.2480 6604TIP3 H176386 9.815 8.511 9.567 0.5972 -0.5723 0.1253 6604TIP3 H276387 9.667 8.540 9.573 0.8238 0.5117 0.7743 6605TIP3 OH276388 11.225 7.412 12.489 0.0465 0.4911 0.6529 6605TIP3 H176389 11.181 7.328 12.474 0.5616 0.3510 -0.1534 6605TIP3 H276390 11.318 7.391 12.482 0.1648 1.5945 -2.3430 6606TIP3 OH276391 7.960 5.508 11.779 0.3949 -0.4521 0.0250 6606TIP3 H176392 8.054 5.495 11.789 0.4702 0.7528 1.1923 6606TIP3 H276393 7.936 5.454 11.704 1.5765 -2.6950 1.1742 6607TIP3 OH276394 6.208 7.094 12.594 -0.0392 -0.6821 -0.3660 6607TIP3 H176395 6.224 7.078 12.501 0.4303 -0.3370 -0.3434 6607TIP3 H276396 6.247 7.179 12.612 0.6833 -1.1463 0.3550 6608TIP3 OH276397 0.472 0.176 9.162 0.6558 -0.2075 0.1529 6608TIP3 H176398 0.386 0.151 9.197 0.3250 0.6059 -0.0719 6608TIP3 H276399 0.532 0.162 9.235 0.3969 -1.0816 0.2211 6609TIP3 OH276400 9.878 0.442 2.340 -0.2148 0.4418 -0.0619 6609TIP3 H176401 9.961 0.446 2.292 0.4846 0.0514 1.0711 6609TIP3 H276402 9.903 0.424 2.430 -1.5659 -0.2666 0.2107 6610TIP3 OH276403 1.048 1.176 12.972 0.1371 0.1268 0.1299 6610TIP3 H176404 0.987 1.115 12.930 0.9103 -0.4051 -0.2518 6610TIP3 H276405 1.105 1.120 13.025 -1.3003 0.8331 2.6101 6611TIP3 OH276406 1.749 -0.018 9.805 -0.0212 -0.2833 0.1331 6611TIP3 H176407 1.794 0.052 9.852 0.0803 -0.0140 -0.3526 6611TIP3 H276408 1.736 0.017 9.716 0.0727 -0.8936 -0.1283 6612TIP3 OH276409 3.064 9.260 10.605 -0.5142 0.5987 0.5674 6612TIP3 H176410 2.996 9.221 10.550 -1.3378 1.2019 1.1400 6612TIP3 H276411 3.134 9.282 10.543 -0.3906 -0.9439 0.1117 6613TIP3 OH276412 7.495 3.823 10.812 0.4165 -0.3183 0.1684 6613TIP3 H176413 7.403 3.832 10.838 0.3481 -0.0297 -0.1769 6613TIP3 H276414 7.493 3.774 10.730 0.4762 0.8998 -0.5834 6614TIP3 OH276415 1.938 4.467 10.063 0.0771 -0.3931 -0.5615 6614TIP3 H176416 2.012 4.481 10.003 -0.7192 2.8412 -0.9717 6614TIP3 H276417 1.872 4.424 10.009 -0.1036 1.1820 -1.6800 6615TIP3 OH276418 4.903 0.974 11.033 -0.1976 -0.4260 0.2563 6615TIP3 H176419 4.959 0.929 10.969 0.7626 -0.1889 0.8984 6615TIP3 H276420 4.904 1.066 11.006 0.7208 -0.2191 0.9491 6616TIP3 OH276421 3.148 10.941 9.444 -0.1156 -0.3899 0.0682 6616TIP3 H176422 3.220 10.901 9.494 0.4843 -0.3459 -0.7381 6616TIP3 H276423 3.137 10.883 9.369 1.2041 1.2281 -1.4798 6617TIP3 OH276424 7.048 4.297 11.426 -0.3977 0.3712 0.1950 6617TIP3 H176425 6.961 4.290 11.388 -0.6630 -0.1202 0.8694 6617TIP3 H276426 7.048 4.380 11.472 -0.3811 0.5449 -0.1171 6618TIP3 OH276427 9.410 2.799 9.360 -0.3232 0.2488 0.1687 6618TIP3 H176428 9.337 2.816 9.300 -0.4009 -0.1351 0.1507 6618TIP3 H276429 9.487 2.828 9.311 -0.4748 0.8026 0.2499 6619TIP3 OH276430 4.903 2.450 10.825 0.2389 -0.6305 0.5510 6619TIP3 H176431 4.942 2.480 10.743 0.4719 -0.2724 0.7883 6619TIP3 H276432 4.875 2.531 10.868 0.6156 -0.7705 1.0681 6620TIP3 OH276433 10.045 8.002 11.863 0.1815 -0.1366 -0.7835 6620TIP3 H176434 10.010 7.971 11.779 -0.5291 0.8466 -0.8766 6620TIP3 H276435 9.967 8.024 11.914 0.6411 1.3287 -0.6761 6621TIP3 OH276436 6.974 3.934 9.445 -0.7940 -0.9383 -0.1620 6621TIP3 H176437 7.059 3.941 9.402 -0.8366 -0.0958 -0.1235 6621TIP3 H276438 6.918 3.890 9.381 -0.6295 -0.4581 -0.6381 6622TIP3 OH276439 10.927 0.802 11.771 0.6884 -0.0699 -0.8491 6622TIP3 H176440 10.935 0.897 11.763 0.0228 0.1876 1.0728 6622TIP3 H276441 10.837 0.787 11.799 2.0268 -0.7566 3.9326 6623TIP3 OH276442 7.676 3.967 11.390 0.3113 -0.4441 0.0037 6623TIP3 H176443 7.733 3.900 11.428 -0.1665 0.2543 2.0365 6623TIP3 H276444 7.672 3.944 11.297 2.4560 -1.5548 0.1216 6624TIP3 OH276445 10.708 8.152 0.109 0.1249 -0.0561 0.4515 6624TIP3 H176446 10.752 8.235 0.129 1.4351 -0.8128 0.8426 6624TIP3 H276447 10.719 8.099 0.188 1.0182 -1.2937 -0.4571 6625TIP3 OH276448 2.370 11.075 11.582 -0.0672 0.0800 0.0043 6625TIP3 H176449 2.379 11.169 11.598 0.8947 0.2255 -1.2578 6625TIP3 H276450 2.278 11.056 11.602 0.1207 0.9340 1.9391 6626TIP3 OH276451 6.295 2.314 9.558 0.4730 -0.1086 -0.4491 6626TIP3 H176452 6.319 2.222 9.543 0.4548 -0.4641 1.3796 6626TIP3 H276453 6.221 2.330 9.500 0.4495 -1.2785 -0.7669 6627TIP3 OH276454 6.030 3.323 0.294 0.1299 -0.5531 0.3540 6627TIP3 H176455 5.987 3.402 0.327 0.2138 -0.1813 -0.3947 6627TIP3 H276456 6.116 3.323 0.335 1.2982 1.3863 -1.8628 6628TIP3 OH276457 0.148 8.357 11.021 0.0841 0.3451 -0.2596 6628TIP3 H176458 0.178 8.321 10.937 0.3583 -1.1397 0.4264 6628TIP3 H276459 0.079 8.419 10.998 0.7017 0.5501 -1.6228 6629TIP3 OH276460 11.066 9.407 10.526 0.0698 0.3576 -0.2270 6629TIP3 H176461 11.144 9.355 10.545 -1.8382 -2.6006 0.0679 6629TIP3 H276462 11.023 9.418 10.610 -0.9173 0.0775 -0.6791 6630TIP3 OH276463 3.133 6.627 9.115 0.2631 0.2541 0.5770 6630TIP3 H176464 3.185 6.638 9.035 0.9913 0.8818 1.1250 6630TIP3 H276465 3.049 6.593 9.084 0.0015 1.8362 -0.6343 6631TIP3 OH276466 9.978 1.150 8.446 -0.0078 0.2300 -0.4724 6631TIP3 H176467 9.968 1.245 8.446 0.0620 0.2400 -1.2224 6631TIP3 H276468 9.948 1.123 8.359 -1.8508 -0.6258 0.3790 6632TIP3 OH276469 1.346 9.355 12.252 0.3928 -0.6272 -0.1646 6632TIP3 H176470 1.265 9.400 12.277 0.9986 1.4084 -1.5647 6632TIP3 H276471 1.409 9.382 12.319 0.3232 -0.8797 0.0052 6633TIP3 OH276472 9.250 10.734 11.835 0.0045 0.8697 -0.8660 6633TIP3 H176473 9.248 10.650 11.881 -0.8011 1.2575 -0.1598 6633TIP3 H276474 9.244 10.800 11.904 2.2712 1.5987 -1.2658 6634TIP3 OH276475 1.918 4.392 10.730 0.9947 0.8717 0.0876 6634TIP3 H176476 1.932 4.342 10.650 1.0681 0.0859 0.5822 6634TIP3 H276477 1.835 4.438 10.716 -0.1706 -1.0454 0.4378 6635TIP3 OH276478 0.916 2.999 10.148 0.0457 -0.0338 0.3632 6635TIP3 H176479 0.913 2.929 10.213 -0.9989 -0.5160 -0.1910 6635TIP3 H276480 0.926 3.079 10.199 0.9854 -0.5488 1.0175 6636TIP3 OH276481 3.767 9.054 11.395 0.9857 0.0503 0.4586 6636TIP3 H176482 3.696 9.013 11.444 1.3047 -1.8053 -0.5364 6636TIP3 H276483 3.797 9.125 11.451 -1.9177 1.1866 0.7138 6637TIP3 OH276484 0.616 2.796 12.369 -0.0972 0.7892 0.1577 6637TIP3 H176485 0.566 2.764 12.444 1.3110 -0.6290 0.5534 6637TIP3 H276486 0.562 2.774 12.293 0.0348 -1.0245 0.5424 6638TIP3 OH276487 0.866 5.739 10.767 0.3936 -0.0310 0.0835 6638TIP3 H176488 0.839 5.805 10.830 0.9998 0.2121 0.0924 6638TIP3 H276489 0.953 5.766 10.738 0.0693 -0.0444 -0.9834 6639TIP3 OH276490 2.572 0.147 13.012 0.1393 -0.2899 0.3859 6639TIP3 H176491 2.524 0.092 12.951 0.6581 0.9112 -1.1858 6639TIP3 H276492 2.540 0.122 13.099 -1.6559 -1.0750 -0.4639 6640TIP3 OH276493 6.679 4.943 9.353 -0.0994 -0.1635 -0.0379 6640TIP3 H176494 6.677 4.899 9.268 0.2191 -0.0479 -0.1072 6640TIP3 H276495 6.763 4.919 9.391 0.8804 1.7839 -0.8366 6641TIP3 OH276496 4.985 0.715 1.711 -0.0135 1.0001 0.1319 6641TIP3 H176497 4.997 0.625 1.742 -1.0456 0.8854 0.2161 6641TIP3 H276498 5.011 0.711 1.619 1.1280 0.9045 0.4317 6642TIP3 OH276499 9.037 3.497 0.852 -0.0103 0.3244 0.0237 6642TIP3 H176500 8.964 3.445 0.886 -0.5119 1.2430 0.3892 6642TIP3 H276501 9.016 3.509 0.759 -0.3774 0.6669 0.1497 6643TIP3 OH276502 10.292 6.778 11.188 0.0955 -0.0142 -0.3596 6643TIP3 H176503 10.350 6.854 11.184 -1.5507 1.2238 -1.9337 6643TIP3 H276504 10.256 6.780 11.276 0.0311 1.0722 -0.4002 6644TIP3 OH276505 1.856 10.019 12.238 0.8096 0.0647 0.2556 6644TIP3 H176506 1.858 10.057 12.326 1.9077 -0.5807 0.5276 6644TIP3 H276507 1.766 9.987 12.228 0.5662 0.5005 0.9866 6645TIP3 OH276508 7.679 7.162 9.316 -0.2201 0.1240 0.2422 6645TIP3 H176509 7.619 7.196 9.250 1.0035 1.4718 -0.2503 6645TIP3 H276510 7.714 7.241 9.359 -0.4786 -0.7051 2.0485 6646TIP3 OH276511 11.037 5.461 8.951 -0.6052 -0.6002 -0.2611 6646TIP3 H176512 11.128 5.431 8.942 -0.4693 -0.1075 -0.5272 6646TIP3 H276513 11.043 5.556 8.956 -1.1868 -0.5087 -1.2016 6647TIP3 OH276514 8.322 0.436 12.134 0.4014 -0.2466 0.1030 6647TIP3 H176515 8.270 0.356 12.135 0.2179 -0.1438 -0.7133 6647TIP3 H276516 8.412 0.407 12.122 0.3317 -0.3282 -0.2189 6648TIP3 OH276517 11.377 6.379 12.185 -0.0184 -0.1370 -0.2506 6648TIP3 H176518 11.430 6.329 12.123 0.6295 -1.7809 1.5286 6648TIP3 H276519 11.410 6.468 12.179 -0.2778 -0.1240 -2.5463 6649TIP3 OH276520 1.731 6.810 8.860 0.8324 -0.1258 -0.2565 6649TIP3 H176521 1.826 6.797 8.870 1.4301 1.4902 -2.8673 6649TIP3 H276522 1.723 6.880 8.795 -2.1893 -1.0918 -1.1003 6650TIP3 OH276523 0.528 4.920 10.155 0.2466 0.4384 0.8603 6650TIP3 H176524 0.518 4.922 10.251 -0.7310 -1.2929 0.8335 6650TIP3 H276525 0.595 4.853 10.140 -0.6735 -0.3832 0.2979 6651TIP3 OH276526 5.838 10.600 10.158 0.0882 -0.5387 0.5012 6651TIP3 H176527 5.761 10.595 10.103 -1.0599 1.4095 1.8190 6651TIP3 H276528 5.804 10.605 10.247 1.8360 -1.8662 1.3234 6652TIP3 OH276529 10.532 2.359 11.563 -0.2754 -0.1367 0.6342 6652TIP3 H176530 10.526 2.271 11.525 1.1666 -1.0697 2.4233 6652TIP3 H276531 10.560 2.414 11.490 1.3967 -1.6747 0.0342 6653TIP3 OH276532 0.900 5.704 10.468 -0.0341 0.6182 0.1227 6653TIP3 H176533 0.882 5.778 10.526 0.2320 0.2501 0.6874 6653TIP3 H276534 0.869 5.733 10.382 0.2768 1.4638 0.2864 6654TIP3 OH276535 3.756 8.582 0.672 -0.1802 -0.3108 -0.2428 6654TIP3 H176536 3.814 8.639 0.723 -0.2905 0.6854 -1.1948 6654TIP3 H276537 3.733 8.511 0.732 -1.8192 1.7869 1.7775 6655TIP3 OH276538 4.481 8.465 0.626 -0.1411 0.1349 0.1759 6655TIP3 H176539 4.524 8.437 0.706 0.0891 -2.3388 -0.7250 6655TIP3 H276540 4.493 8.560 0.624 0.0642 0.2380 2.8996 6656TIP3 OH276541 9.000 2.986 10.156 -0.4655 0.3541 -0.0653 6656TIP3 H176542 9.043 2.927 10.218 -2.5465 -1.1098 0.0707 6656TIP3 H276543 8.974 2.930 10.083 1.3265 1.9191 -2.0454 6657TIP3 OH276544 9.737 10.563 2.486 0.4831 0.4875 0.1232 6657TIP3 H176545 9.683 10.594 2.559 0.7461 -0.0569 0.5486 6657TIP3 H276546 9.715 10.470 2.478 0.4807 0.5363 -0.4720 6658TIP3 OH276547 4.591 7.416 9.663 -0.1120 -0.7029 -0.6288 6658TIP3 H176548 4.605 7.375 9.748 -0.0155 0.4143 -0.0942 6658TIP3 H276549 4.498 7.438 9.661 -0.4743 -2.1321 -1.4784 6659TIP3 OH276550 7.377 2.637 11.127 0.5492 -0.5746 -0.3541 6659TIP3 H176551 7.303 2.623 11.187 1.4510 -0.5430 0.8077 6659TIP3 H276552 7.337 2.672 11.047 -0.7062 -0.7314 0.1779 6660TIP3 OH276553 7.401 3.379 11.741 -0.0787 0.1124 0.4992 6660TIP3 H176554 7.423 3.378 11.834 -0.4912 1.7847 0.6392 6660TIP3 H276555 7.311 3.409 11.737 0.2624 1.0810 -0.4769 6661TIP3 OH276556 1.852 6.663 10.483 -0.0845 -0.5778 0.0655 6661TIP3 H176557 1.904 6.590 10.450 2.3956 0.9570 0.2714 6661TIP3 H276558 1.821 6.633 10.569 -0.9333 -2.1061 -0.7255 6662TIP3 OH276559 5.443 9.797 10.891 -0.3953 -0.0713 -0.0282 6662TIP3 H176560 5.472 9.850 10.965 -0.8118 -0.4751 0.4269 6662TIP3 H276561 5.387 9.855 10.840 0.7615 0.5474 -0.6268 6663TIP3 OH276562 9.973 3.180 12.031 -0.1266 -0.1884 0.3801 6663TIP3 H176563 9.899 3.238 12.013 1.3309 0.7531 -3.8169 6663TIP3 H276564 10.049 3.238 12.033 1.0226 -1.5946 -0.5827 6664TIP3 OH276565 0.177 9.916 9.018 0.1727 -0.0262 -0.4207 6664TIP3 H176566 0.142 9.894 8.932 -0.2252 2.6738 -1.0296 6664TIP3 H276567 0.129 9.994 9.044 3.2038 1.7311 0.3372 6665TIP3 OH276568 5.570 3.121 11.819 -0.0965 -0.2838 0.0774 6665TIP3 H176569 5.550 3.042 11.770 -0.8203 -0.6780 0.9908 6665TIP3 H276570 5.565 3.095 11.911 -0.4013 0.8255 0.3935 6666TIP3 OH276571 6.127 5.223 8.166 0.3597 0.0640 -0.3457 6666TIP3 H176572 6.193 5.288 8.187 -0.7156 1.1872 -0.3183 6666TIP3 H276573 6.161 5.142 8.203 0.5926 1.0981 1.8577 6667TIP3 OH276574 6.485 2.514 0.716 -0.0267 0.1456 -0.2824 6667TIP3 H176575 6.550 2.583 0.708 -0.2499 0.3410 -0.4280 6667TIP3 H276576 6.457 2.496 0.626 0.8332 -0.9135 -0.3566 6668TIP3 OH276577 9.343 6.073 12.384 -0.2452 0.4204 0.5162 6668TIP3 H176578 9.306 6.048 12.469 0.5758 -0.0292 0.7475 6668TIP3 H276579 9.336 5.995 12.330 -1.7806 1.0160 -0.2114 6669TIP3 OH276580 0.725 2.943 11.988 0.2651 0.4464 0.6247 6669TIP3 H176581 0.782 2.912 11.917 -1.1924 -0.5237 -0.1656 6669TIP3 H276582 0.739 2.880 12.059 2.2415 1.8014 1.5279 6670TIP3 OH276583 8.478 0.270 8.598 0.1371 -0.0993 0.0580 6670TIP3 H176584 8.499 0.214 8.672 -0.6681 1.6643 1.7344 6670TIP3 H276585 8.563 0.298 8.564 0.5298 -0.0052 1.0864 6671TIP3 OH276586 7.211 4.770 9.693 -0.3062 -0.3153 0.3266 6671TIP3 H176587 7.179 4.855 9.664 -0.1104 -0.2143 0.4035 6671TIP3 H276588 7.244 4.786 9.781 4.3927 0.7090 -1.3575 6672TIP3 OH276589 4.148 9.469 11.222 0.4793 0.2593 0.2400 6672TIP3 H176590 4.220 9.491 11.163 0.5340 -2.2177 -0.7643 6672TIP3 H276591 4.069 9.495 11.175 0.6080 0.2893 0.0391 6673TIP3 OH276592 11.544 2.222 11.847 -0.2353 0.0003 0.3133 6673TIP3 H176593 11.512 2.296 11.899 -0.4588 -0.1917 0.4478 6673TIP3 H276594 11.620 2.257 11.800 -0.1385 0.2229 0.6336 6674TIP3 OH276595 0.253 4.388 12.528 -0.5289 0.5416 -0.5534 6674TIP3 H176596 0.163 4.416 12.548 -0.4076 2.0249 -1.9080 6674TIP3 H276597 0.294 4.378 12.614 -2.1408 -0.7953 0.1177 6675TIP3 OH276598 8.727 1.704 10.051 0.1751 0.5046 -0.2775 6675TIP3 H176599 8.800 1.757 10.019 -0.1338 0.4792 -1.0451 6675TIP3 H276600 8.649 1.752 10.023 -0.1056 -0.2952 -0.9193 6676TIP3 OH276601 7.122 4.795 0.115 -0.1645 -0.0199 0.0927 6676TIP3 H176602 7.207 4.780 0.156 0.0816 3.2590 1.0211 6676TIP3 H276603 7.142 4.845 0.036 -1.2208 0.7055 0.2685 6677TIP3 OH276604 5.423 4.732 4.069 -0.1269 -0.1041 0.2515 6677TIP3 H176605 5.467 4.674 4.007 1.3223 0.6909 0.4829 6677TIP3 H276606 5.475 4.724 4.150 1.6511 3.2137 -0.3506 6678TIP3 OH276607 9.659 11.415 9.023 0.3680 0.6070 -0.1462 6678TIP3 H176608 9.617 11.463 9.094 -1.0589 0.2090 -0.6742 6678TIP3 H276609 9.634 11.462 8.943 0.3406 -0.0454 -0.5328 6679TIP3 OH276610 3.466 7.527 9.328 0.5486 -0.1676 0.3431 6679TIP3 H176611 3.488 7.434 9.341 0.9362 -0.5364 -2.2846 6679TIP3 H276612 3.384 7.525 9.277 0.2234 0.9656 0.7927 6680TIP3 OH276613 5.966 10.214 11.361 0.4455 -0.2149 -0.1617 6680TIP3 H176614 5.913 10.150 11.407 -1.8762 0.2557 -2.0199 6680TIP3 H276615 6.056 10.190 11.382 -0.3087 -3.8187 -0.4162 6681TIP3 OH276616 8.784 0.442 8.159 0.2717 0.3538 -0.1474 6681TIP3 H176617 8.868 0.435 8.114 1.1486 2.3544 1.0552 6681TIP3 H276618 8.789 0.379 8.231 0.9713 0.8412 0.2374 6682TIP3 OH276619 3.138 6.422 13.343 0.8295 0.1467 0.0827 6682TIP3 H176620 3.118 6.474 13.421 -4.7882 -0.4972 -0.5038 6682TIP3 H276621 3.114 6.332 13.367 1.0605 -0.4534 -1.7561 6683TIP3 OH276622 2.302 3.881 12.634 -0.4486 -0.2309 0.2393 6683TIP3 H176623 2.273 3.910 12.721 -0.7723 -0.5333 0.2343 6683TIP3 H276624 2.378 3.826 12.651 0.9783 1.6398 0.1632 6684TIP3 OH276625 9.443 1.017 11.418 -0.3631 -1.0394 -0.0032 6684TIP3 H176626 9.454 1.112 11.424 -1.4480 -0.8091 -1.2539 6684TIP3 H276627 9.440 0.988 11.509 1.0364 -0.0212 0.3893 6685TIP3 OH276628 8.183 0.855 8.262 -0.7004 0.6286 0.3535 6685TIP3 H176629 8.268 0.892 8.237 -0.6150 0.4112 0.3188 6685TIP3 H276630 8.169 0.885 8.352 -0.8835 1.1885 0.1378 6686TIP3 OH276631 5.762 1.422 10.086 0.5622 -0.2331 0.6476 6686TIP3 H176632 5.770 1.378 10.170 1.6921 -0.5957 0.3651 6686TIP3 H276633 5.697 1.370 10.038 -0.0449 -0.0557 1.2717 6687TIP3 OH276634 2.662 6.137 9.234 -0.0016 -0.9157 0.1443 6687TIP3 H176635 2.712 6.131 9.153 1.2040 1.3627 0.6313 6687TIP3 H276636 2.570 6.133 9.207 0.3884 -0.4904 -1.2872 6688TIP3 OH276637 6.309 8.431 2.086 -0.0853 0.5796 -0.0900 6688TIP3 H176638 6.265 8.425 2.170 -2.0107 0.3089 -1.0562 6688TIP3 H276639 6.265 8.503 2.041 0.1734 0.0431 -1.2496 6689TIP3 OH276640 10.033 1.669 11.419 0.1662 0.1720 0.0783 6689TIP3 H176641 9.979 1.748 11.426 -0.1416 0.0075 -0.4527 6689TIP3 H276642 10.001 1.612 11.489 0.0140 0.2942 0.1092 6690TIP3 OH276643 10.384 5.145 8.505 0.1293 0.1907 -0.1726 6690TIP3 H176644 10.378 5.097 8.423 -0.9643 -0.1118 0.0625 6690TIP3 H276645 10.437 5.222 8.485 0.0527 0.0059 -1.1029 6691TIP3 OH276646 7.532 9.744 12.068 -1.0507 -0.6628 -0.1188 6691TIP3 H176647 7.446 9.726 12.029 -1.3343 0.2212 0.0732 6691TIP3 H276648 7.530 9.697 12.151 -0.6093 -2.2044 -0.9424 6692TIP3 OH276649 4.562 6.839 8.768 -0.0532 -0.3654 0.1619 6692TIP3 H176650 4.593 6.855 8.679 -0.1643 3.5489 0.6899 6692TIP3 H276651 4.468 6.853 8.764 0.0011 0.2473 0.9822 6693TIP3 OH276652 9.836 4.587 9.292 0.2319 0.2095 0.6088 6693TIP3 H176653 9.770 4.521 9.270 0.1945 0.3226 0.3747 6693TIP3 H276654 9.920 4.543 9.278 0.2221 0.5434 -0.6192 6694TIP3 OH276655 8.051 0.890 8.951 0.3192 -0.1165 -0.1609 6694TIP3 H176656 8.080 0.940 9.027 -0.9523 1.1305 -0.4657 6694TIP3 H276657 8.126 0.891 8.891 1.0930 -0.5447 0.7633 6695TIP3 OH276658 11.611 0.286 11.117 -0.1361 0.0659 0.4431 6695TIP3 H176659 11.566 0.328 11.190 0.2938 -1.4065 1.6045 6695TIP3 H276660 11.673 0.225 11.158 0.1822 -0.7429 -1.1441 6696TIP3 OH276661 10.897 1.936 11.337 -0.0129 0.1306 -0.1685 6696TIP3 H176662 10.856 1.851 11.321 1.6338 -0.5676 -0.8669 6696TIP3 H276663 10.973 1.938 11.279 0.6976 1.5620 0.7377 6697TIP3 OH276664 5.603 1.215 9.652 -0.1476 0.2239 0.1416 6697TIP3 H176665 5.664 1.245 9.586 0.3087 -1.4510 -0.2219 6697TIP3 H276666 5.638 1.249 9.735 0.8181 -0.0238 -0.1604 6698TIP3 OH276667 6.154 0.753 12.709 -0.3104 -0.1658 -0.3993 6698TIP3 H176668 6.078 0.696 12.720 -0.6934 0.4833 0.4390 6698TIP3 H276669 6.121 0.826 12.656 0.0745 -0.5008 -1.1249 6699TIP3 OH276670 9.664 3.890 10.040 -0.0923 -0.1681 -0.3709 6699TIP3 H176671 9.714 3.954 10.091 0.1483 -1.1146 0.6248 6699TIP3 H276672 9.728 3.824 10.014 -0.1606 0.3932 -2.1427 6700TIP3 OH276673 3.462 0.428 0.705 0.0151 -0.7984 -0.1424 6700TIP3 H176674 3.426 0.412 0.617 0.9155 2.7883 -1.3373 6700TIP3 H276675 3.439 0.519 0.723 1.2695 -0.9675 2.7062 6701TIP3 OH276676 0.093 8.602 9.852 -0.0050 -0.6060 0.0541 6701TIP3 H176677 0.013 8.552 9.835 -0.0850 0.1474 -2.0228 6701TIP3 H276678 0.125 8.627 9.765 2.6394 -1.0724 0.8107 6702TIP3 OH276679 7.223 3.325 1.128 -0.9806 -0.2152 -0.0900 6702TIP3 H176680 7.143 3.302 1.175 -0.4336 0.0524 1.0020 6702TIP3 H276681 7.280 3.364 1.195 -0.0639 -0.1041 -0.9131 6703TIP3 OH276682 0.963 8.351 4.902 -0.6720 -0.6642 0.2829 6703TIP3 H176683 0.883 8.399 4.923 -0.0129 1.1858 -1.1946 6703TIP3 H276684 1.028 8.384 4.964 -0.4548 -0.3460 -0.1106 6704TIP3 OH276685 2.297 3.208 10.507 -0.1094 -0.2675 0.0767 6704TIP3 H176686 2.356 3.262 10.559 0.2148 -0.4551 -0.0908 6704TIP3 H276687 2.238 3.168 10.570 1.6409 -2.2399 0.5927 6705TIP3 OH276688 7.766 6.236 12.042 0.1952 0.1746 -0.0274 6705TIP3 H176689 7.718 6.264 12.120 -2.0303 -2.2603 -0.3520 6705TIP3 H276690 7.763 6.141 12.045 4.8136 -0.2035 -0.3886 6706TIP3 OH276691 8.322 5.089 9.575 0.2761 -0.0153 0.6363 6706TIP3 H176692 8.350 5.181 9.576 -1.3151 0.5908 -1.3606 6706TIP3 H276693 8.240 5.088 9.623 -0.9847 0.1887 -1.3691 6707TIP3 OH276694 10.306 4.798 11.838 0.0912 0.4050 0.2021 6707TIP3 H176695 10.329 4.882 11.799 -1.0412 0.1756 -1.0385 6707TIP3 H276696 10.367 4.735 11.798 -1.2883 0.1119 -1.5908 6708TIP3 OH276697 6.381 4.127 10.493 0.5525 -0.1243 0.0905 6708TIP3 H176698 6.299 4.078 10.494 1.5144 -1.8095 -0.1358 6708TIP3 H276699 6.422 4.104 10.410 1.5063 0.2770 0.4361 6709TIP3 OH276700 4.808 0.305 10.009 0.4637 -0.3537 0.0606 6709TIP3 H176701 4.786 0.302 9.916 -1.9271 0.2607 0.5336 6709TIP3 H276702 4.750 0.372 10.045 0.5513 -1.3284 2.1775 6710TIP3 OH276703 9.558 2.665 10.499 0.1604 -0.9305 0.2579 6710TIP3 H176704 9.517 2.668 10.413 0.9031 -0.4005 -0.0906 6710TIP3 H276705 9.523 2.585 10.540 -0.7913 -0.7683 -0.2213 6711TIP3 OH276706 1.857 10.748 1.912 0.3119 -0.1272 -0.4131 6711TIP3 H176707 1.941 10.702 1.911 1.4519 1.8148 -0.0498 6711TIP3 H276708 1.828 10.743 2.003 0.6928 0.2830 -0.2652 6712TIP3 OH276709 9.922 10.882 13.294 -0.5967 -0.7255 0.0075 6712TIP3 H176710 9.946 10.824 13.366 0.9695 -0.6333 -0.4087 6712TIP3 H276711 9.884 10.959 13.336 2.1711 0.2396 0.9140 6713TIP3 OH276712 2.177 1.051 11.147 -0.1814 -0.2158 -0.2262 6713TIP3 H176713 2.099 1.074 11.096 -0.0929 -1.2897 -0.8762 6713TIP3 H276714 2.247 1.104 11.108 -0.0721 -1.1843 -1.3943 6714TIP3 OH276715 0.257 9.454 9.571 0.0007 -0.0461 0.7136 6714TIP3 H176716 0.279 9.389 9.504 1.2957 -0.0982 1.1668 6714TIP3 H276717 0.168 9.482 9.548 0.3143 -0.2441 -0.8726 6715TIP3 OH276718 5.176 2.207 1.999 0.4978 1.2259 0.0765 6715TIP3 H176719 5.101 2.171 2.046 0.5363 -0.0991 -0.8343 6715TIP3 H276720 5.250 2.193 2.058 0.1671 1.7996 0.6375 6716TIP3 OH276721 3.035 1.537 1.782 0.2228 0.5562 0.7087 6716TIP3 H176722 3.021 1.443 1.776 -0.4203 0.7426 -1.9344 6716TIP3 H276723 2.980 1.564 1.856 -0.8935 -0.9346 0.4744 6717TIP3 OH276724 5.503 6.990 9.107 0.3140 -0.2390 0.3407 6717TIP3 H176725 5.596 7.000 9.127 -0.0164 1.0712 1.3018 6717TIP3 H276726 5.502 6.937 9.027 1.8867 0.0210 0.1099 6718TIP3 OH276727 6.849 7.278 0.211 -0.6097 -0.6837 0.2180 6718TIP3 H176728 6.780 7.252 0.271 -0.1302 -0.2574 0.9700 6718TIP3 H276729 6.873 7.367 0.239 0.6087 -1.0276 0.3178 6719TIP3 OH276730 0.527 5.670 8.956 -0.3220 -0.0656 0.3348 6719TIP3 H176731 0.442 5.642 8.923 -0.0608 0.1261 -0.5042 6719TIP3 H276732 0.571 5.588 8.979 -0.8642 -0.1497 1.1394 6720TIP3 OH276733 7.813 8.535 9.539 0.2903 0.2407 -0.6649 6720TIP3 H176734 7.875 8.583 9.484 1.0261 1.4633 1.1299 6720TIP3 H276735 7.747 8.600 9.563 1.2129 0.3763 1.6862 6721TIP3 OH276736 7.409 2.048 9.955 -0.1898 0.2193 -0.6211 6721TIP3 H176737 7.406 1.962 9.997 -0.7262 0.5984 0.1423 6721TIP3 H276738 7.374 2.108 10.021 -0.9418 0.8543 -1.5600 6722TIP3 OH276739 0.760 8.748 11.619 -0.0315 0.3031 -0.3423 6722TIP3 H176740 0.801 8.708 11.696 0.0994 0.2504 -0.4388 6722TIP3 H276741 0.672 8.771 11.648 -0.6602 -1.4767 -0.7379 6723TIP3 OH276742 6.817 10.749 9.177 0.2465 0.3212 -0.5495 6723TIP3 H176743 6.894 10.790 9.136 -0.5893 0.4004 -2.1442 6723TIP3 H276744 6.852 10.703 9.253 1.9319 0.1522 -1.3686 6724TIP3 OH276745 1.525 4.366 9.136 0.0266 0.2309 -0.1638 6724TIP3 H176746 1.510 4.454 9.103 -2.3814 0.9933 2.4837 6724TIP3 H276747 1.614 4.368 9.172 -0.3699 2.0211 0.8566 6725TIP3 OH276748 9.590 0.245 13.125 -0.5961 0.1720 -0.4100 6725TIP3 H176749 9.573 0.331 13.164 -1.1512 0.1354 -0.5552 6725TIP3 H276750 9.508 0.197 13.137 0.2118 -0.8872 1.0479 6726TIP3 OH276751 9.378 1.163 9.910 0.1481 0.3813 0.1841 6726TIP3 H176752 9.352 1.184 9.820 -0.0977 0.7304 0.3338 6726TIP3 H276753 9.446 1.097 9.901 0.7030 1.0065 -0.2959 6727TIP3 OH276754 10.166 4.406 11.498 -0.1720 0.1252 0.7581 6727TIP3 H176755 10.149 4.314 11.474 0.0663 0.5786 -1.3635 6727TIP3 H276756 10.242 4.431 11.446 -0.5130 1.6714 0.9514 6728TIP3 OH276757 0.501 7.201 10.249 -0.4967 -0.3071 0.1959 6728TIP3 H176758 0.450 7.121 10.261 -1.1746 0.0816 -0.0651 6728TIP3 H276759 0.583 7.184 10.295 -0.1704 -1.5999 -0.7870 6729TIP3 OH276760 0.439 11.628 0.773 -0.0911 -0.7988 -0.7280 6729TIP3 H176761 0.348 11.646 0.796 -0.1041 0.4043 -1.5798 6729TIP3 H276762 0.440 11.537 0.745 -0.3319 -1.8940 2.4660 6730TIP3 OH276763 4.196 0.882 0.162 -0.1423 0.5816 -0.1458 6730TIP3 H176764 4.147 0.912 0.085 -1.1392 -1.1288 -0.2263 6730TIP3 H276765 4.232 0.797 0.137 0.7373 0.6466 0.8081 6731TIP3 OH276766 0.103 3.419 11.435 0.3453 -0.5071 -0.2580 6731TIP3 H176767 0.096 3.464 11.519 1.8879 0.8796 -0.8140 6731TIP3 H276768 0.157 3.342 11.454 -0.1085 -0.7249 0.1831 6732TIP3 OH276769 3.430 5.197 13.487 -0.0317 -0.6333 -0.1374 6732TIP3 H176770 3.456 5.289 13.487 1.6357 -0.9715 3.1859 6732TIP3 H276771 3.502 5.151 13.445 0.9207 -0.7386 1.5526 6733TIP3 OH276772 9.058 8.624 9.718 -0.0393 0.4202 0.8335 6733TIP3 H176773 8.984 8.625 9.779 -0.7908 0.1724 -0.0525 6733TIP3 H276774 9.057 8.537 9.679 0.0013 0.7867 -0.0286 6734TIP3 OH276775 1.160 5.884 9.076 0.4340 0.9582 -0.2530 6734TIP3 H176776 1.091 5.855 9.017 -0.2858 -3.5125 2.3432 6734TIP3 H276777 1.241 5.858 9.032 -0.0233 -0.9232 -0.0936 6735TIP3 OH276778 9.860 2.607 9.926 0.2883 -0.6371 -0.5026 6735TIP3 H176779 9.913 2.602 9.846 1.7777 0.8785 0.3217 6735TIP3 H276780 9.868 2.698 9.955 0.0710 -1.2076 1.5403 6736TIP3 OH276781 5.073 3.936 9.870 -0.0696 -0.2527 -0.2251 6736TIP3 H176782 5.137 3.976 9.929 -0.1769 -0.5657 0.1146 6736TIP3 H276783 5.091 3.842 9.876 -0.5866 -0.3472 -0.0881 6737TIP3 OH276784 8.726 9.772 8.370 0.1351 0.1357 -0.3521 6737TIP3 H176785 8.741 9.691 8.321 2.5718 -0.3726 1.0520 6737TIP3 H276786 8.773 9.839 8.320 -0.1852 0.2903 -0.4487 6738TIP3 OH276787 4.440 0.505 11.678 0.3467 -0.2244 0.4446 6738TIP3 H176788 4.357 0.529 11.718 0.4065 0.1289 0.3644 6738TIP3 H276789 4.491 0.586 11.677 1.5691 -0.8980 2.5675 6739TIP3 OH276790 9.017 7.277 9.873 -0.7067 0.0008 0.0717 6739TIP3 H176791 9.055 7.352 9.828 -0.3969 -0.0511 0.2429 6739TIP3 H276792 9.090 7.215 9.882 -0.6889 0.1316 0.8994 6740TIP3 OH276793 4.840 10.120 3.324 -0.4247 0.3279 -0.2948 6740TIP3 H176794 4.882 10.038 3.350 -0.3264 0.0620 -1.2329 6740TIP3 H276795 4.902 10.189 3.349 1.9520 -0.1755 -4.0021 6741TIP3 OH276796 0.108 11.245 9.290 0.3243 -0.1096 0.3988 6741TIP3 H176797 0.079 11.168 9.339 1.3327 0.3069 1.7034 6741TIP3 H276798 0.177 11.211 9.233 1.3301 -0.0698 1.5483 6742TIP3 OH276799 10.287 11.367 3.558 -0.0237 -0.2850 0.0437 6742TIP3 H176800 10.367 11.385 3.608 0.1259 -2.7268 0.8349 6742TIP3 H276801 10.221 11.423 3.598 0.6911 -0.2602 1.2487 6743TIP3 OH276802 10.963 8.200 0.632 0.3890 -0.1152 -0.0581 6743TIP3 H176803 11.019 8.127 0.606 0.0864 0.1868 -1.6331 6743TIP3 H276804 11.023 8.273 0.649 0.6107 -0.4199 0.4940 6744TIP3 OH276805 8.798 0.374 11.250 -0.1465 -0.6887 0.4260 6744TIP3 H176806 8.876 0.320 11.239 -0.6688 -1.2709 -0.5446 6744TIP3 H276807 8.728 0.326 11.205 -1.7291 -1.5188 3.4984 6745TIP3 OH276808 9.606 7.105 0.078 0.4383 0.5024 0.5217 6745TIP3 H176809 9.698 7.127 0.087 0.5032 -0.0949 1.4386 6745TIP3 H276810 9.606 7.019 0.035 0.1822 2.3270 -3.5959 6746TIP3 OH276811 7.006 1.331 11.672 -0.1221 0.7631 0.4594 6746TIP3 H176812 7.060 1.353 11.748 -0.7674 -2.1378 1.9356 6746TIP3 H276813 6.926 1.383 11.684 0.5886 1.8272 0.6496 6747TIP3 OH276814 0.215 8.196 12.434 0.0380 -0.1520 -0.1362 6747TIP3 H176815 0.287 8.257 12.453 -0.5421 1.1152 -1.7769 6747TIP3 H276816 0.150 8.249 12.388 -0.8941 -1.8385 -0.8512 6748TIP3 OH276817 10.520 5.338 3.694 -0.7158 -0.5170 -0.3276 6748TIP3 H176818 10.481 5.257 3.662 -0.3795 -0.5703 -0.6051 6748TIP3 H276819 10.450 5.380 3.744 -1.6168 0.1251 -2.0670 6749TIP3 OH276820 10.237 5.205 10.992 0.5500 0.5355 0.1029 6749TIP3 H176821 10.273 5.179 11.077 1.2227 1.6837 0.1816 6749TIP3 H276822 10.308 5.251 10.948 -0.0113 0.5520 -0.8164 6750TIP3 OH276823 10.637 7.226 11.166 -0.0007 0.7587 -0.3263 6750TIP3 H176824 10.581 7.266 11.099 0.8956 0.5894 -1.1952 6750TIP3 H276825 10.575 7.184 11.226 -0.8354 1.0603 -0.9486 6751TIP3 OH276826 10.118 1.550 9.720 0.4817 -0.0521 0.3857 6751TIP3 H176827 10.165 1.476 9.760 -0.0289 -0.8433 -0.4406 6751TIP3 H276828 10.177 1.625 9.733 1.2503 -0.7002 0.7788 6752TIP3 OH276829 7.523 8.430 11.431 0.5925 -0.2080 -0.4840 6752TIP3 H176830 7.580 8.435 11.508 -0.2464 -1.4272 0.2486 6752TIP3 H276831 7.519 8.337 11.410 -1.6102 -0.2304 -0.1303 6753TIP3 OH276832 4.821 7.416 11.577 0.2961 0.2874 -0.1090 6753TIP3 H176833 4.788 7.443 11.662 0.1167 1.7485 -0.6158 6753TIP3 H276834 4.752 7.359 11.541 0.7829 -1.0883 1.0768 6754TIP3 OH276835 2.298 9.851 10.361 0.5116 0.0204 -0.6218 6754TIP3 H176836 2.292 9.903 10.280 -0.8683 -0.0489 -0.5850 6754TIP3 H276837 2.217 9.872 10.408 -0.6717 -2.9973 -1.1136 6755TIP3 OH276838 8.081 2.106 12.766 0.7226 -0.0767 -0.2636 6755TIP3 H176839 8.030 2.172 12.812 -0.2234 -0.2119 -1.0838 6755TIP3 H276840 8.147 2.079 12.829 0.8567 1.3261 0.2388 6756TIP3 OH276841 9.657 7.622 7.965 -0.1261 -0.0638 -0.2384 6756TIP3 H176842 9.664 7.695 7.903 -0.4980 -2.0591 -2.7965 6756TIP3 H276843 9.583 7.571 7.932 1.6501 -2.9240 -0.0458 6757TIP3 OH276844 10.348 8.685 11.653 0.1994 0.2189 -0.0336 6757TIP3 H176845 10.355 8.712 11.744 0.1417 -1.4553 0.5103 6757TIP3 H276846 10.435 8.699 11.617 0.6257 -0.4680 0.7030 6758TIP3 OH276847 11.422 8.426 1.049 0.1810 -0.6091 -0.2114 6758TIP3 H176848 11.474 8.485 1.104 -1.3771 -0.1111 0.8030 6758TIP3 H276849 11.454 8.442 0.960 0.6896 0.8084 0.1949 6759TIP3 OH276850 6.484 8.966 11.312 -0.2703 0.3301 -0.6696 6759TIP3 H176851 6.475 8.885 11.262 2.5573 0.8532 -2.2125 6759TIP3 H276852 6.536 8.941 11.388 1.7397 0.8825 -1.8188 6760TIP3 OH276853 3.671 6.471 10.053 -0.3184 -0.3293 0.3781 6760TIP3 H176854 3.607 6.431 10.112 -2.8847 -0.0169 -1.9836 6760TIP3 H276855 3.713 6.539 10.106 -4.6301 2.0580 1.2374 6761TIP3 OH276856 7.033 3.594 9.229 0.8296 0.0602 -0.1017 6761TIP3 H176857 7.031 3.506 9.192 1.1561 0.0258 -0.0457 6761TIP3 H276858 7.044 3.651 9.154 -0.6817 0.1603 -0.2759 6762TIP3 OH276859 0.206 10.095 11.533 0.1882 0.0795 0.0956 6762TIP3 H176860 0.284 10.053 11.571 -0.2489 1.1672 2.3449 6762TIP3 H276861 0.237 10.129 11.449 0.6269 -4.3624 -1.8750 6763TIP3 OH276862 6.354 8.765 12.445 -0.2877 -0.1312 -0.3240 6763TIP3 H176863 6.438 8.797 12.410 -0.8031 1.0457 -0.5173 6763TIP3 H276864 6.364 8.670 12.445 1.0540 -0.0218 -0.3474 6764TIP3 OH276865 5.532 6.082 1.310 0.4893 -0.2462 -0.2179 6764TIP3 H176866 5.521 6.020 1.382 0.0577 0.2898 0.1842 6764TIP3 H276867 5.622 6.069 1.281 0.8904 -0.0063 0.8634 6765TIP3 OH276868 3.417 6.203 12.641 -0.5598 -0.1065 -0.2689 6765TIP3 H176869 3.394 6.119 12.680 -0.1666 0.4178 1.1313 6765TIP3 H276870 3.506 6.221 12.673 -0.9062 1.1734 0.0141 6766TIP3 OH276871 5.660 8.171 12.896 0.3135 0.5465 -0.2199 6766TIP3 H176872 5.647 8.096 12.838 -1.8551 -1.1089 2.1927 6766TIP3 H276873 5.732 8.144 12.953 -0.0375 0.5560 0.2323 6767TIP3 OH276874 0.017 11.566 10.974 0.4025 0.3242 0.5356 6767TIP3 H176875 0.110 11.560 10.995 0.1067 1.8328 2.6470 6767TIP3 H276876 -0.027 11.557 11.059 -1.3694 -0.0164 -0.3678 6768TIP3 OH276877 4.746 0.664 1.526 0.1036 0.6108 0.2130 6768TIP3 H176878 4.729 0.622 1.610 -1.7017 0.7365 -0.0353 6768TIP3 H276879 4.838 0.689 1.529 0.4946 -0.8251 1.4912 6769TIP3 OH276880 1.000 8.606 9.028 -0.4487 0.0522 0.6012 6769TIP3 H176881 1.052 8.684 9.007 0.1342 -0.4593 0.0893 6769TIP3 H276882 1.010 8.550 8.951 -3.9171 1.0116 -0.7561 6770TIP3 OH276883 1.852 7.879 8.771 0.1267 -0.0573 -0.2859 6770TIP3 H176884 1.869 7.945 8.838 1.4970 -0.7941 0.1247 6770TIP3 H276885 1.907 7.906 8.697 -1.1355 0.5733 -1.0241 6771TIP3 OH276886 3.848 9.872 9.522 -0.3620 0.0158 0.2002 6771TIP3 H176887 3.848 9.938 9.452 -0.6724 0.9032 1.0203 6771TIP3 H276888 3.928 9.890 9.572 -0.1708 -0.5771 0.1110 6772TIP3 OH276889 9.563 0.230 11.552 0.0967 -0.0844 0.4222 6772TIP3 H176890 9.530 0.150 11.510 1.2271 -0.7352 0.7380 6772TIP3 H276891 9.607 0.199 11.631 2.5878 0.5547 -0.6027 6773TIP3 OH276892 9.899 4.542 10.081 -0.3744 0.1824 0.1406 6773TIP3 H176893 9.827 4.526 10.143 0.0861 1.0862 0.9402 6773TIP3 H276894 9.858 4.591 10.010 -1.0511 -1.4300 -0.6442 6774TIP3 OH276895 7.251 1.998 0.921 -0.1176 0.2241 0.5588 6774TIP3 H176896 7.329 2.041 0.957 0.0891 -0.5297 1.0352 6774TIP3 H276897 7.286 1.928 0.866 -0.4388 0.9989 -0.6710 6775TIP3 OH276898 10.494 1.630 10.067 0.0824 0.0826 -0.0669 6775TIP3 H176899 10.417 1.613 10.122 -0.0007 0.0974 -0.1772 6775TIP3 H276900 10.517 1.544 10.032 0.7852 -0.1082 0.8307 6776TIP3 OH276901 1.293 9.356 1.856 0.3887 0.0283 -0.4664 6776TIP3 H176902 1.197 9.351 1.858 0.2778 1.4925 -0.5826 6776TIP3 H276903 1.322 9.285 1.912 -0.7462 -0.7624 -0.8337 6777TIP3 OH276904 5.440 6.067 9.577 0.2990 -0.1716 0.0357 6777TIP3 H176905 5.452 6.044 9.485 -1.1702 -0.8637 -0.0155 6777TIP3 H276906 5.395 5.991 9.615 -1.9506 1.3154 0.5755 6778TIP3 OH276907 11.378 4.004 13.168 0.0633 0.1665 0.1104 6778TIP3 H176908 11.417 3.917 13.156 1.9417 0.9037 0.5552 6778TIP3 H276909 11.330 3.999 13.250 0.5025 -0.3346 0.3361 6779TIP3 OH276910 6.589 6.717 9.952 -0.0202 0.4376 -0.0004 6779TIP3 H176911 6.578 6.639 9.897 -2.4211 1.3831 -0.9636 6779TIP3 H276912 6.554 6.692 10.037 -1.0459 0.5176 -0.3878 6780TIP3 OH276913 4.471 3.982 12.288 0.0552 -0.1047 0.1769 6780TIP3 H176914 4.554 4.021 12.263 -0.6036 -0.1106 -2.2529 6780TIP3 H276915 4.492 3.891 12.308 0.7516 0.1092 0.4437 6781TIP3 OH276916 3.582 0.440 10.126 -0.4972 0.0218 0.2439 6781TIP3 H176917 3.583 0.375 10.195 -1.3727 1.0796 1.3034 6781TIP3 H276918 3.523 0.508 10.158 -0.9449 0.5417 -1.5583 6782TIP3 OH276919 5.316 4.796 10.431 -0.8757 0.0668 0.6332 6782TIP3 H176920 5.349 4.849 10.358 0.6434 1.5701 2.3244 6782TIP3 H276921 5.228 4.831 10.448 -0.0019 1.9905 1.5539 6783TIP3 OH276922 1.219 11.302 11.076 -0.4792 -0.2194 0.0587 6783TIP3 H176923 1.309 11.296 11.044 -0.0505 -1.6653 1.3853 6783TIP3 H276924 1.165 11.304 10.997 0.6789 -0.0154 -0.7521 6784TIP3 OH276925 10.316 0.432 13.446 -0.6206 0.1161 0.2445 6784TIP3 H176926 10.359 0.347 13.451 -2.1946 -0.7745 -0.7100 6784TIP3 H276927 10.385 0.495 13.469 0.9813 -1.2830 -0.5317 6785TIP3 OH276928 1.875 2.455 11.374 -0.2952 0.4063 0.0105 6785TIP3 H176929 1.892 2.549 11.380 0.0697 0.3214 0.3487 6785TIP3 H276930 1.948 2.414 11.422 -1.2067 0.0210 1.1281 6786TIP3 OH276931 1.723 7.444 9.590 0.9848 -0.4346 0.1484 6786TIP3 H176932 1.761 7.532 9.588 0.6989 -0.2312 1.7424 6786TIP3 H276933 1.728 7.418 9.683 1.9071 -2.4777 -0.4108 6787TIP3 OH276934 7.288 1.298 9.559 0.0938 0.8652 0.6634 6787TIP3 H176935 7.334 1.227 9.605 -1.1487 0.1074 0.7765 6787TIP3 H276936 7.222 1.328 9.621 1.2169 2.8150 0.9841 6788TIP3 OH276937 8.703 1.352 13.115 0.3777 -0.2694 -0.4070 6788TIP3 H176938 8.676 1.308 13.195 -1.6060 -0.3796 -1.0842 6788TIP3 H276939 8.641 1.425 13.105 2.0215 1.1622 -0.6471 6789TIP3 OH276940 11.446 5.315 9.522 -0.1659 0.4297 -0.0895 6789TIP3 H176941 11.470 5.248 9.458 1.2583 -0.9661 1.7666 6789TIP3 H276942 11.471 5.397 9.481 0.6342 -0.4145 -1.3664 6790TIP3 OH276943 10.288 5.519 10.419 0.1466 -0.2962 0.4783 6790TIP3 H176944 10.250 5.580 10.482 0.4020 0.8126 -0.3985 6790TIP3 H276945 10.237 5.532 10.339 -0.8055 -2.3788 0.6892 6791TIP3 OH276946 8.723 8.135 11.658 0.3104 0.5108 -0.0931 6791TIP3 H176947 8.743 8.055 11.610 0.5085 0.1243 0.6247 6791TIP3 H276948 8.639 8.118 11.701 -0.2529 1.1385 -0.9056 6792TIP3 OH276949 5.281 9.979 10.774 -0.2925 0.0713 -0.4880 6792TIP3 H176950 5.221 10.050 10.796 -0.4014 0.1955 -1.1577 6792TIP3 H276951 5.287 9.982 10.679 -0.5657 -1.0318 -0.5559 6793TIP3 OH276952 9.375 2.003 3.719 0.1648 -0.2971 -0.1083 6793TIP3 H176953 9.399 1.954 3.640 -0.1556 -0.9573 0.1933 6793TIP3 H276954 9.386 1.939 3.790 -1.3377 -0.2630 0.1694 6794TIP3 OH276955 1.905 7.532 11.938 -0.2625 0.0335 -0.7742 6794TIP3 H176956 1.830 7.552 11.881 0.6185 0.2542 -1.8989 6794TIP3 H276957 1.966 7.485 11.881 0.8885 0.7507 -0.1547 6795TIP3 OH276958 5.091 3.255 12.900 -0.0092 0.1522 0.5640 6795TIP3 H176959 5.109 3.162 12.899 1.8041 0.4663 -1.2299 6795TIP3 H276960 5.091 3.282 12.808 -2.2659 1.6450 0.9083 6796TIP3 OH276961 9.311 10.184 13.181 0.2222 -0.0401 0.2226 6796TIP3 H176962 9.405 10.194 13.192 0.2495 0.2873 -0.2998 6796TIP3 H276963 9.285 10.257 13.125 -0.2680 -0.4036 -0.0350 6797TIP3 OH276964 9.938 5.549 10.564 0.0531 0.2761 -0.1414 6797TIP3 H176965 9.925 5.587 10.651 2.2613 1.5031 -0.2835 6797TIP3 H276966 10.019 5.588 10.532 0.6917 -2.1203 -1.7034 6798TIP3 OH276967 10.610 7.647 11.802 -0.3200 0.0572 0.1021 6798TIP3 H176968 10.679 7.625 11.739 -0.0853 -0.2170 0.4545 6798TIP3 H276969 10.536 7.593 11.776 -0.4405 0.4343 -0.3468 6799TIP3 OH276970 10.951 7.038 12.013 0.1894 -0.4809 0.4106 6799TIP3 H176971 10.952 6.983 11.935 -1.2535 1.5245 -1.1213 6799TIP3 H276972 11.037 7.079 12.015 0.6383 -1.4131 0.5583 6800TIP3 OH276973 1.755 0.909 12.029 0.0948 -0.4563 0.6799 6800TIP3 H176974 1.815 0.952 12.090 0.3417 -0.4055 0.4068 6800TIP3 H276975 1.769 0.815 12.045 -0.4049 -0.4436 1.2374 6801TIP3 OH276976 8.093 9.692 10.272 -0.2036 0.4065 -0.0961 6801TIP3 H176977 8.162 9.746 10.312 -1.0209 2.7864 -1.6763 6801TIP3 H276978 8.017 9.750 10.270 -1.8163 -1.6175 0.1129 6802TIP3 OH276979 0.104 6.662 10.971 -0.1816 -0.1024 -0.6134 6802TIP3 H176980 0.083 6.584 10.919 0.3323 -0.5271 -0.2044 6802TIP3 H276981 0.028 6.675 11.027 0.0938 -0.8501 -0.0533 6803TIP3 OH276982 1.654 9.097 10.654 -0.2371 0.6427 -0.3686 6803TIP3 H176983 1.701 9.089 10.737 -0.4642 2.3813 -0.0349 6803TIP3 H276984 1.645 9.007 10.622 -1.8962 -0.2969 2.4404 6804TIP3 OH276985 9.752 11.149 0.581 -0.4237 0.1224 0.2921 6804TIP3 H176986 9.659 11.172 0.589 0.2516 2.9455 1.1700 6804TIP3 H276987 9.767 11.086 0.650 -2.0485 -1.8822 -1.0706 6805TIP3 OH276988 0.965 7.870 9.179 -0.6155 0.2125 -0.4448 6805TIP3 H176989 1.041 7.928 9.186 0.1621 -0.8923 0.9235 6805TIP3 H276990 0.982 7.817 9.101 0.4325 -0.5468 0.2718 6806TIP3 OH276991 3.689 8.443 9.082 0.3296 0.2982 -0.1778 6806TIP3 H176992 3.718 8.437 8.991 1.8518 1.4423 0.1851 6806TIP3 H276993 3.689 8.537 9.101 -1.8216 0.2173 0.4691 6807TIP3 OH276994 2.825 10.763 12.180 0.5009 -0.0071 1.0481 6807TIP3 H176995 2.771 10.834 12.145 -0.2930 -0.3960 1.4563 6807TIP3 H276996 2.806 10.762 12.274 0.6468 -0.6350 1.0782 6808TIP3 OH276997 0.770 8.523 8.720 0.5287 0.1476 -0.1455 6808TIP3 H176998 0.848 8.472 8.743 0.2821 -0.1526 0.0450 6808TIP3 H276999 0.804 8.607 8.690 0.8828 0.8357 1.9789 6809TIP3 OH277000 9.269 3.615 9.299 -0.2887 -0.2361 0.5129 6809TIP3 H177001 9.270 3.553 9.372 2.9927 0.3116 1.1076 6809TIP3 H277002 9.307 3.695 9.335 -1.5106 1.1283 -1.0518 6810TIP3 OH277003 4.128 10.275 12.954 0.1157 -0.1691 -0.2700 6810TIP3 H177004 4.045 10.301 12.912 -1.4556 -0.3651 2.4503 6810TIP3 H277005 4.102 10.207 13.016 1.9747 1.0396 1.9755 6811TIP3 OH277006 3.435 0.643 11.211 0.0398 -0.4020 0.0475 6811TIP3 H177007 3.353 0.689 11.194 -0.0159 0.8177 2.9909 6811TIP3 H277008 3.415 0.551 11.196 -1.0882 0.0979 -1.7763 6812TIP3 OH277009 3.818 4.328 12.037 -0.3781 -0.4651 0.4884 6812TIP3 H177010 3.886 4.355 11.975 -0.6499 1.0132 0.7924 6812TIP3 H277011 3.776 4.252 11.995 0.6247 -0.6102 -0.2819 6813TIP3 OH277012 2.199 1.292 0.325 0.2388 -0.7050 0.0798 6813TIP3 H177013 2.173 1.269 0.414 2.2996 1.0036 1.2183 6813TIP3 H277014 2.117 1.306 0.278 -0.9073 0.3059 2.2625 6814TIP3 OH277015 2.219 0.019 11.391 0.3203 -0.2885 -0.2019 6814TIP3 H177016 2.281 0.016 11.318 -0.7893 -0.5968 -1.1477 6814TIP3 H277017 2.218 0.111 11.418 1.2525 -0.2925 -0.0987 6815TIP3 OH277018 11.126 6.853 0.699 -0.1720 -0.4149 0.4418 6815TIP3 H177019 11.060 6.870 0.767 0.9737 -0.7289 1.6837 6815TIP3 H277020 11.152 6.940 0.669 -0.8352 -0.2764 0.2531 6816TIP3 OH277021 4.188 2.210 11.473 -0.8959 -0.0192 -0.6554 6816TIP3 H177022 4.180 2.305 11.470 -0.5017 0.0972 1.0597 6816TIP3 H277023 4.099 2.177 11.462 -1.2021 0.5992 -0.0845 6817TIP3 OH277024 7.256 1.100 8.726 -0.4345 -0.0687 0.5272 6817TIP3 H177025 7.298 1.125 8.643 0.8894 1.5476 1.6338 6817TIP3 H277026 7.245 1.005 8.718 0.6678 -0.1176 -1.0643 6818TIP3 OH277027 1.218 9.778 13.089 -0.2708 -0.0809 0.4602 6818TIP3 H177028 1.305 9.763 13.051 -0.9371 3.1277 -3.0335 6818TIP3 H277029 1.166 9.702 13.062 0.4162 0.1005 -1.5197 6819TIP3 OH277030 8.396 5.748 9.382 0.1440 0.2015 -0.0191 6819TIP3 H177031 8.366 5.724 9.295 -1.8120 1.0081 0.3909 6819TIP3 H277032 8.325 5.722 9.441 2.1720 -2.0524 1.6307 6820TIP3 OH277033 4.449 6.695 9.580 -0.3728 -0.3186 0.0845 6820TIP3 H177034 4.541 6.717 9.592 -1.3628 3.5788 2.2629 6820TIP3 H277035 4.425 6.648 9.660 -0.6563 0.4132 0.4418 6821TIP3 OH277036 7.486 8.465 9.515 0.4148 0.0133 0.6607 6821TIP3 H177037 7.406 8.433 9.472 -0.5934 2.0263 0.9285 6821TIP3 H277038 7.463 8.471 9.607 -0.0660 2.9829 0.4522 6822TIP3 OH277039 7.137 2.079 13.483 0.1625 0.4375 0.2092 6822TIP3 H177040 7.108 2.013 13.421 1.1843 -1.0790 1.2511 6822TIP3 H277041 7.162 2.154 13.430 -2.9623 0.8312 -0.8902 6823TIP3 OH277042 2.971 10.024 11.533 -0.1108 -0.0279 0.0239 6823TIP3 H177043 3.008 10.051 11.617 0.2765 1.8496 -0.7029 6823TIP3 H277044 3.047 9.999 11.480 -0.2721 -0.2906 -0.0874 6824TIP3 OH277045 10.430 4.584 11.647 0.0923 -0.0237 0.5316 6824TIP3 H177046 10.497 4.644 11.681 -0.2537 -0.1617 1.4672 6824TIP3 H277047 10.382 4.637 11.583 0.3355 0.4315 0.7167 6825TIP3 OH277048 1.824 8.332 13.013 -0.3507 0.1396 -0.2792 6825TIP3 H177049 1.852 8.249 13.052 2.5658 0.5723 -1.2014 6825TIP3 H277050 1.800 8.387 13.089 0.8866 -0.4817 0.5922 6826TIP3 OH277051 2.483 8.252 12.325 0.3423 -0.3205 -0.1174 6826TIP3 H177052 2.459 8.342 12.304 1.8371 0.3039 0.6752 6826TIP3 H277053 2.459 8.201 12.247 1.3631 1.1206 -1.4239 6827TIP3 OH277054 6.649 7.467 10.404 -0.8271 0.1322 0.6274 6827TIP3 H177055 6.657 7.385 10.454 3.8145 0.9841 1.7045 6827TIP3 H277056 6.651 7.439 10.312 0.6328 -1.0223 0.9774 6828TIP3 OH277057 8.645 9.563 9.446 0.4687 0.4328 -0.3302 6828TIP3 H177058 8.731 9.561 9.405 1.5021 -1.3391 1.7243 6828TIP3 H277059 8.601 9.484 9.415 0.4817 0.1540 0.3319 6829TIP3 OH277060 4.333 5.974 11.927 0.3036 -0.1147 -0.1263 6829TIP3 H177061 4.342 6.036 11.855 -0.4003 -2.0378 -1.9795 6829TIP3 H277062 4.354 6.025 12.005 -0.1132 2.3959 -1.5303 6830TIP3 OH277063 1.964 6.928 12.082 0.0812 -0.0608 -0.5950 6830TIP3 H177064 1.896 6.896 12.023 -1.0484 0.1367 0.5514 6830TIP3 H277065 2.021 6.853 12.096 -0.7542 -0.6766 -0.4189 6831TIP3 OH277066 9.280 10.541 8.392 -0.4472 -0.3082 0.2899 6831TIP3 H177067 9.237 10.621 8.421 -1.5762 -1.3023 1.4718 6831TIP3 H277068 9.337 10.516 8.465 1.7298 0.6280 -0.9848 6832TIP3 OH277069 9.356 2.241 12.017 0.0628 0.1418 0.3666 6832TIP3 H177070 9.410 2.320 12.015 1.1455 -0.5092 1.8521 6832TIP3 H277071 9.417 2.170 12.037 -1.2685 -0.6574 1.8986 6833TIP3 OH277072 2.216 11.208 11.831 -0.2244 0.4793 0.2588 6833TIP3 H177073 2.143 11.177 11.776 0.8786 0.0784 -1.0473 6833TIP3 H277074 2.228 11.139 11.896 0.6404 -0.7396 -1.1356 6834TIP3 OH277075 1.798 7.844 10.234 0.0859 -0.1307 1.0510 6834TIP3 H177076 1.856 7.909 10.193 1.1883 -1.8927 -0.3559 6834TIP3 H277077 1.710 7.871 10.210 0.5969 0.1427 -0.6382 6835TIP3 OH277078 7.777 0.950 8.844 0.2931 -0.1009 -0.7812 6835TIP3 H177079 7.724 0.873 8.820 -1.4293 0.3132 1.3523 6835TIP3 H277080 7.861 0.913 8.871 0.5621 -0.9374 -2.6011 6836TIP3 OH277081 5.839 2.103 9.310 0.1365 0.0175 0.6117 6836TIP3 H177082 5.826 2.023 9.361 0.3388 0.3119 1.1281 6836TIP3 H277083 5.765 2.104 9.248 0.9532 -1.3522 -0.4478 6837TIP3 OH277084 9.081 10.773 9.892 -0.6029 0.0407 0.2094 6837TIP3 H177085 9.031 10.753 9.971 -0.5215 -0.3721 0.1595 6837TIP3 H277086 9.161 10.813 9.924 -1.8976 2.8677 0.2164 6838TIP3 OH277087 3.571 6.108 12.273 0.4558 0.2064 -0.0842 6838TIP3 H177088 3.596 6.067 12.356 -1.7480 1.8336 1.5189 6838TIP3 H277089 3.600 6.199 12.282 -0.2864 0.5294 -0.8697 6839TIP3 OH277090 11.535 9.304 10.371 0.3311 0.2495 0.1177 6839TIP3 H177091 11.460 9.273 10.320 0.8686 -1.1913 0.1370 6839TIP3 H277092 11.590 9.349 10.307 0.2944 -0.2466 -0.2700 6840TIP3 OH277093 1.654 7.871 4.208 0.0850 0.0673 0.2435 6840TIP3 H177094 1.650 7.945 4.147 0.8310 0.5064 0.7246 6840TIP3 H277095 1.591 7.893 4.277 -0.0571 0.0154 0.1320 6841TIP3 OH277096 0.986 4.953 11.039 -0.0502 -0.1652 -0.2864 6841TIP3 H177097 0.894 4.955 11.012 0.1439 0.2844 -0.9467 6841TIP3 H277098 1.035 4.943 10.956 0.5110 -0.0438 0.0235 6842TIP3 OH277099 8.214 11.039 4.158 -0.5766 -0.5292 -0.0922 6842TIP3 H177100 8.169 10.969 4.205 -0.9904 -0.2797 -0.1054 6842TIP3 H277101 8.144 11.101 4.135 -0.1066 0.2965 0.6389 6843TIP3 OH277102 10.055 9.877 11.745 -0.4045 0.5602 0.2540 6843TIP3 H177103 9.977 9.838 11.784 -0.4836 0.7668 0.3011 6843TIP3 H277104 10.060 9.839 11.657 -0.7423 0.7968 0.1320 6844TIP3 OH277105 3.994 10.344 11.523 0.0798 -0.4085 0.3066 6844TIP3 H177106 4.042 10.413 11.568 0.0484 0.9657 -1.6352 6844TIP3 H277107 4.061 10.297 11.473 -0.0194 -1.3244 0.9937 6845TIP3 OH277108 4.253 8.506 9.154 -0.9319 -0.3540 -0.3682 6845TIP3 H177109 4.335 8.551 9.135 -0.4222 -1.5852 -1.2006 6845TIP3 H277110 4.219 8.479 9.069 -1.7486 -0.6479 0.0325 6846TIP3 OH277111 6.110 0.233 11.679 -0.1933 -0.0660 0.1934 6846TIP3 H177112 6.045 0.283 11.728 0.9001 0.4521 1.1302 6846TIP3 H277113 6.172 0.202 11.744 -0.4874 -2.1455 -0.4449 6847TIP3 OH277114 3.218 11.118 11.515 -0.4407 -0.2402 0.7204 6847TIP3 H177115 3.142 11.066 11.488 -0.9203 0.9318 -0.3285 6847TIP3 H277116 3.182 11.207 11.525 0.2047 -0.1652 3.0592 6848TIP3 OH277117 7.391 1.519 11.678 0.2988 0.1530 0.1724 6848TIP3 H177118 7.396 1.614 11.673 -0.8420 0.2470 0.5569 6848TIP3 H277119 7.482 1.490 11.687 0.8783 1.0412 -2.1992 6849TIP3 OH277120 3.212 3.850 9.026 -0.1557 -0.2799 0.0521 6849TIP3 H177121 3.262 3.930 9.008 0.2411 -0.7696 -1.1445 6849TIP3 H277122 3.251 3.784 8.968 -0.5686 -1.3077 0.9178 6850TIP3 OH277123 11.329 8.384 11.058 0.2599 0.2179 0.1946 6850TIP3 H177124 11.369 8.361 11.142 -0.1457 -2.0119 -0.1472 6850TIP3 H277125 11.403 8.407 11.001 0.8441 -1.1319 0.3612 6851TIP3 OH277126 5.850 9.215 11.682 0.2026 0.6346 -0.2117 6851TIP3 H177127 5.858 9.310 11.682 -0.5779 0.7144 0.1750 6851TIP3 H277128 5.940 9.182 11.675 0.5940 1.4018 0.9211 6852TIP3 OH277129 1.872 2.345 0.610 -0.7507 -0.0862 0.3433 6852TIP3 H177130 1.928 2.270 0.589 -0.3378 0.0965 0.7811 6852TIP3 H277131 1.889 2.363 0.702 -1.0012 0.4145 0.2956 6853TIP3 OH277132 5.533 8.060 8.546 0.8092 0.4186 -0.3328 6853TIP3 H177133 5.511 7.976 8.507 0.2931 1.0727 -1.5186 6853TIP3 H277134 5.607 8.042 8.603 0.9132 -0.7801 -0.8232 6854TIP3 OH277135 0.506 11.644 4.040 0.3798 -0.2044 0.9529 6854TIP3 H177136 0.451 11.583 4.089 0.1201 0.1889 1.1528 6854TIP3 H277137 0.465 11.648 3.953 0.1773 -0.0238 1.0563 6855TIP3 OH277138 0.493 1.452 13.294 0.3694 -0.0900 -0.3116 6855TIP3 H177139 0.476 1.404 13.375 -0.7633 -0.0011 -0.4750 6855TIP3 H277140 0.585 1.477 13.299 0.7562 -1.5249 0.1777 6856TIP3 OH277141 2.010 9.620 11.927 -0.4385 0.8327 -0.4885 6856TIP3 H177142 2.027 9.697 11.874 -1.3020 0.3763 -1.4506 6856TIP3 H277143 1.948 9.650 11.994 -0.6365 1.0115 -0.7526 6857TIP3 OH277144 4.655 9.042 12.616 0.2690 0.7091 0.7223 6857TIP3 H177145 4.581 8.981 12.606 1.3438 -0.6379 0.6267 6857TIP3 H277146 4.632 9.096 12.691 -1.7620 1.7704 -0.5545 6858TIP3 OH277147 0.609 8.780 10.219 0.3198 -0.0927 -0.0610 6858TIP3 H177148 0.601 8.685 10.221 -0.5475 -0.0144 0.6311 6858TIP3 H277149 0.533 8.812 10.268 1.6140 0.9149 1.3679 6859TIP3 OH277150 10.122 1.328 10.402 -0.0217 -0.0272 0.7668 6859TIP3 H177151 10.056 1.324 10.471 0.7772 -0.5620 1.5325 6859TIP3 H277152 10.182 1.397 10.430 1.9336 -2.1343 2.1874 6860TIP3 OH277153 3.873 4.033 9.372 0.4043 -0.4302 -0.3102 6860TIP3 H177154 3.813 3.959 9.381 1.0278 -0.7798 1.3224 6860TIP3 H277155 3.855 4.087 9.449 0.9617 0.3713 -0.7330 6861TIP3 OH277156 6.112 7.739 12.021 -0.1815 -0.1385 0.5960 6861TIP3 H177157 6.106 7.661 11.965 -0.4148 0.4504 -0.2191 6861TIP3 H277158 6.035 7.791 11.998 0.2203 0.5550 0.7850 6862TIP3 OH277159 10.083 2.602 10.991 -0.1863 -0.0141 0.0395 6862TIP3 H177160 10.141 2.674 10.970 -0.4302 0.6233 1.4170 6862TIP3 H277161 10.032 2.633 11.066 0.5230 -2.0133 1.4467 6863TIP3 OH277162 10.450 8.010 0.360 -0.3579 0.1983 0.2534 6863TIP3 H177163 10.458 7.928 0.409 -1.9543 0.6773 1.4011 6863TIP3 H277164 10.529 8.060 0.384 -0.8566 0.2118 1.9972 6864TIP3 OH277165 11.141 7.470 11.943 -0.0693 0.3539 -0.1455 6864TIP3 H177166 11.060 7.444 11.897 -1.2842 2.0896 0.8856 6864TIP3 H277167 11.173 7.389 11.982 -1.6184 -0.3111 -0.1614 6865TIP3 OH277168 0.863 5.038 10.708 0.2044 -0.2099 0.3635 6865TIP3 H177169 0.939 4.988 10.739 -0.2590 -0.7223 0.6909 6865TIP3 H277170 0.866 5.119 10.759 0.3353 -0.3745 0.6199 6866TIP3 OH277171 9.772 9.323 11.622 -0.2501 -0.1910 0.5944 6866TIP3 H177172 9.706 9.295 11.559 -0.5155 0.9264 0.3598 6866TIP3 H277173 9.801 9.409 11.591 0.1788 0.0334 1.5600 6867TIP3 OH277174 1.122 5.701 12.667 -0.2537 -0.0553 0.0772 6867TIP3 H177175 1.145 5.632 12.730 0.0960 0.8358 0.9503 6867TIP3 H277176 1.157 5.781 12.705 -1.5089 0.7705 -0.4276 6868TIP3 OH277177 3.390 8.603 12.834 -0.2021 0.3594 -0.0490 6868TIP3 H177178 3.372 8.511 12.853 -2.3511 0.5192 -1.0543 6868TIP3 H277179 3.400 8.607 12.739 -1.4084 1.3091 -0.1711 6869TIP3 OH277180 6.552 8.313 10.705 -0.2184 0.1704 -0.7745 6869TIP3 H177181 6.579 8.395 10.665 -1.5736 2.4689 2.6337 6869TIP3 H277182 6.601 8.309 10.787 -1.0808 -1.8338 -0.2962 6870TIP3 OH277183 0.309 9.870 11.907 -0.4535 0.6058 0.0305 6870TIP3 H177184 0.290 9.900 11.818 0.7386 0.0529 -0.4286 6870TIP3 H277185 0.373 9.932 11.940 1.1834 -0.6967 -0.5233 6871TIP3 OH277186 9.321 0.520 9.424 0.3615 -0.4542 0.0007 6871TIP3 H177187 9.297 0.578 9.351 -0.3192 -0.4139 0.2522 6871TIP3 H277188 9.237 0.490 9.459 0.7077 -1.2161 0.1773 6872TIP3 OH277189 0.993 10.023 4.383 0.2083 0.6343 -0.0020 6872TIP3 H177190 1.035 10.023 4.469 1.2052 -0.4129 -0.4603 6872TIP3 H277191 1.047 10.080 4.329 0.6938 -0.1984 -0.4181 6873TIP3 OH277192 4.001 0.528 10.770 -0.2955 -0.0850 0.4816 6873TIP3 H177193 3.930 0.576 10.814 0.4748 0.3009 1.3409 6873TIP3 H277194 3.957 0.477 10.703 -1.3306 0.5803 0.6254 6874TIP3 OH277195 4.225 9.682 11.976 -0.3173 0.2212 -0.4886 6874TIP3 H177196 4.156 9.748 11.975 -0.9186 -0.2759 1.8207 6874TIP3 H277197 4.180 9.600 11.995 0.8290 -0.1360 0.9646 6875TIP3 OH277198 5.029 10.656 2.197 0.4467 -0.4585 0.1869 6875TIP3 H177199 4.952 10.687 2.150 0.2749 -0.5236 0.4209 6875TIP3 H277200 5.102 10.705 2.159 0.4983 -1.4453 -1.0449 6876TIP3 OH277201 1.955 2.131 9.859 -0.4585 -0.0274 -0.9025 6876TIP3 H177202 1.915 2.183 9.789 1.0353 -0.0637 -1.8117 6876TIP3 H277203 2.048 2.127 9.837 -0.5698 -3.8004 -1.4188 6877TIP3 OH277204 0.934 9.012 9.550 -0.3809 0.0038 0.1928 6877TIP3 H177205 1.012 8.995 9.498 -0.4334 1.0344 -0.2477 6877TIP3 H277206 0.955 8.978 9.637 0.9165 1.0687 0.3276 6878TIP3 OH277207 0.921 11.310 0.632 0.4447 -0.4465 -0.5218 6878TIP3 H177208 0.875 11.269 0.704 -0.3649 0.8631 -0.2564 6878TIP3 H277209 0.854 11.324 0.565 1.1356 -1.4414 -1.4598 6879TIP3 OH277210 0.221 10.396 12.748 0.6675 0.0864 -0.0234 6879TIP3 H177211 0.139 10.385 12.797 0.7702 -1.7049 -0.1924 6879TIP3 H277212 0.203 10.468 12.688 -0.7696 -0.2233 -0.0004 6880TIP3 OH277213 2.899 9.870 8.620 -0.0838 0.0016 0.7380 6880TIP3 H177214 2.877 9.892 8.710 0.3548 -0.2103 0.8996 6880TIP3 H277215 2.863 9.782 8.607 -0.0690 -0.0043 0.7364 6881TIP3 OH277216 3.018 3.798 11.199 0.3012 -0.0193 0.6286 6881TIP3 H177217 2.987 3.741 11.129 -1.3453 -1.3193 2.2866 6881TIP3 H277218 3.078 3.743 11.250 0.1382 0.3139 1.1965 6882TIP3 OH277219 9.676 3.023 12.665 0.0679 -0.1363 -0.0278 6882TIP3 H177220 9.628 2.965 12.606 -0.4710 -0.3495 0.5970 6882TIP3 H277221 9.614 3.043 12.735 1.1742 -1.2349 1.3499 6883TIP3 OH277222 2.993 9.953 1.576 -0.0732 -0.1049 0.1642 6883TIP3 H177223 3.000 10.007 1.497 1.4610 2.2354 1.7619 6883TIP3 H277224 2.901 9.925 1.578 -0.1135 -0.3867 -2.4759 6884TIP3 OH277225 10.507 5.467 9.565 0.1360 -0.6630 0.3229 6884TIP3 H177226 10.552 5.546 9.594 -0.4226 -0.7499 1.4873 6884TIP3 H277227 10.548 5.397 9.614 1.1565 -1.2409 -1.2624 6885TIP3 OH277228 9.025 9.524 12.787 0.3480 -0.1952 -0.1789 6885TIP3 H177229 9.016 9.547 12.695 1.3095 0.0353 -0.2280 6885TIP3 H277230 8.991 9.600 12.834 -3.4012 -1.6226 -0.2678 6886TIP3 OH277231 5.564 2.853 2.231 -0.1859 -0.1910 -0.2473 6886TIP3 H177232 5.515 2.923 2.274 0.2890 -1.0103 1.7750 6886TIP3 H277233 5.590 2.890 2.147 -1.8455 1.2389 -0.1978 6887TIP3 OH277234 0.703 0.982 10.440 0.3573 -0.3824 -0.2514 6887TIP3 H177235 0.748 1.052 10.394 0.8304 -0.4733 0.0671 6887TIP3 H277236 0.615 1.016 10.456 -0.9997 -1.5280 -4.1413 6888TIP3 OH277237 11.056 1.164 10.378 0.1757 -0.2572 -0.6636 6888TIP3 H177238 11.079 1.127 10.293 2.8993 0.4443 -0.3539 6888TIP3 H277239 11.026 1.090 10.430 -0.4218 -0.8938 -1.8832 6889TIP3 OH277240 11.419 10.092 10.748 -0.0580 0.0869 0.3412 6889TIP3 H177241 11.343 10.148 10.738 -0.6218 0.0551 3.4212 6889TIP3 H277242 11.491 10.143 10.710 -1.2701 0.8487 -1.0663 6890TIP3 OH277243 10.430 0.458 8.348 -0.1871 -0.2435 0.4658 6890TIP3 H177244 10.414 0.363 8.348 -0.0949 -0.2693 1.7874 6890TIP3 H277245 10.342 0.496 8.354 -0.2014 -0.2430 0.2759 6891TIP3 OH277246 4.992 8.135 10.430 0.2299 -0.4867 -0.4549 6891TIP3 H177247 4.939 8.214 10.428 -0.5082 -0.9267 0.9778 6891TIP3 H277248 4.981 8.100 10.518 0.8566 -1.9824 -0.9388 6892TIP3 OH277249 10.279 5.219 8.113 -0.3043 0.1974 -0.2018 6892TIP3 H177250 10.317 5.283 8.053 -0.0777 0.5275 0.2885 6892TIP3 H277251 10.204 5.184 8.066 -0.1984 0.5404 -0.6328 6893TIP3 OH277252 1.495 9.185 0.746 -0.1305 -0.5147 -0.1115 6893TIP3 H177253 1.557 9.253 0.721 0.7801 -0.9597 0.8659 6893TIP3 H277254 1.483 9.133 0.667 1.3713 -0.9039 -0.1028 6894TIP3 OH277255 3.970 10.559 12.942 -0.4550 0.1276 -0.0260 6894TIP3 H177256 3.971 10.528 13.032 0.2928 0.8506 0.2236 6894TIP3 H277257 3.921 10.492 12.894 -1.4023 0.0432 1.0163 6895TIP3 OH277258 1.830 2.344 1.700 -0.0570 -0.2027 0.1764 6895TIP3 H177259 1.925 2.348 1.689 -0.3666 -0.0056 -4.4328 6895TIP3 H277260 1.801 2.435 1.700 -0.3816 -0.2632 -1.8720 6896TIP3 OH277261 2.720 1.088 11.317 -0.0846 -0.0498 0.0142 6896TIP3 H177262 2.745 0.999 11.295 0.6410 0.2164 -0.2589 6896TIP3 H277263 2.635 1.079 11.361 0.3040 -0.9333 0.6109 6897TIP3 OH277264 4.020 6.379 10.209 0.2259 -0.4671 -0.0128 6897TIP3 H177265 3.964 6.456 10.218 0.1086 -0.6010 0.4196 6897TIP3 H277266 3.981 6.314 10.267 1.0371 -0.4422 0.5722 6898TIP3 OH277267 2.537 2.790 9.721 0.4921 -0.3106 0.1271 6898TIP3 H177268 2.564 2.705 9.756 1.8709 -1.6400 -3.6893 6898TIP3 H277269 2.448 2.775 9.688 0.8838 -0.4079 -0.9004 6899TIP3 OH277270 3.595 2.549 11.332 -0.1182 0.0690 0.3249 6899TIP3 H177271 3.574 2.464 11.372 -1.0258 -0.2652 -0.7947 6899TIP3 H277272 3.631 2.526 11.246 2.0922 0.7572 1.0125 6900TIP3 OH277273 7.265 9.973 11.367 0.0110 -0.1983 -0.2689 6900TIP3 H177274 7.244 10.064 11.345 -1.2809 -0.8461 -1.9761 6900TIP3 H277275 7.198 9.947 11.430 0.2555 -0.0211 0.0628 6901TIP3 OH277276 1.846 2.630 9.781 -0.0162 0.3284 -0.3598 6901TIP3 H177277 1.756 2.607 9.758 0.1475 0.3221 -0.9956 6901TIP3 H277278 1.880 2.552 9.826 -0.6372 0.6888 0.7634 6902TIP3 OH277279 5.750 6.151 10.895 0.3713 0.0753 -0.2123 6902TIP3 H177280 5.749 6.065 10.937 1.5582 1.1318 2.1953 6902TIP3 H277281 5.663 6.187 10.910 0.3974 -0.0573 0.2512 6903TIP3 OH277282 5.870 11.327 11.435 -0.1894 -0.2935 -0.0212 6903TIP3 H177283 5.841 11.259 11.496 1.0253 -1.3315 -0.5640 6903TIP3 H277284 5.829 11.407 11.468 0.4729 -0.7946 2.2011 6904TIP3 OH277285 8.161 2.669 12.759 0.3999 0.0694 -0.3225 6904TIP3 H177286 8.199 2.607 12.696 -0.6947 -0.5114 -0.4388 6904TIP3 H277287 8.086 2.622 12.797 0.5726 0.7002 0.8471 6905TIP3 OH277288 11.210 10.182 12.782 -0.3871 0.3144 -0.2202 6905TIP3 H177289 11.272 10.237 12.735 -2.3782 5.0298 2.0421 6905TIP3 H277290 11.255 10.159 12.863 -0.0535 -0.2131 -0.5498 6906TIP3 OH277291 2.585 9.795 10.336 0.6678 -0.3011 -0.2809 6906TIP3 H177292 2.640 9.756 10.403 1.4851 2.3182 0.6964 6906TIP3 H277293 2.498 9.757 10.350 1.0921 -0.6747 1.4890 6907TIP3 OH277294 2.454 7.429 12.114 -0.5809 -0.1396 0.4710 6907TIP3 H177295 2.448 7.416 12.019 -0.4984 -1.3924 0.6171 6907TIP3 H277296 2.546 7.448 12.130 -0.0824 -2.3024 0.5196 6908TIP3 OH277297 3.002 0.819 8.738 -0.0113 0.0723 0.0391 6908TIP3 H177298 2.977 0.870 8.815 -0.2059 2.8625 -1.7736 6908TIP3 H277299 3.053 0.879 8.684 1.5438 -2.3018 -1.2993 6909TIP3 OH277300 3.953 6.264 11.820 0.1091 -0.4253 0.2300 6909TIP3 H177301 3.960 6.309 11.736 -2.8590 1.1898 0.6751 6909TIP3 H277302 3.937 6.173 11.798 1.2909 -0.3849 -0.8685 6910TIP3 OH277303 10.792 8.758 12.373 0.3403 0.0412 0.4266 6910TIP3 H177304 10.699 8.780 12.371 0.4307 0.4368 0.4912 6910TIP3 H277305 10.814 8.755 12.466 0.2062 -0.8781 0.4429 6911TIP3 OH277306 9.723 1.018 9.127 -0.0747 0.2018 -0.6347 6911TIP3 H177307 9.772 0.945 9.165 -0.9049 0.2853 0.6510 6911TIP3 H277308 9.725 1.086 9.194 -1.3276 0.4705 -0.8420 6912TIP3 OH277309 3.893 0.222 11.044 -0.3291 -0.3912 0.3259 6912TIP3 H177310 3.816 0.268 11.075 0.3093 -0.1738 1.6341 6912TIP3 H277311 3.954 0.223 11.118 0.4882 -1.5523 -0.2964 6913TIP3 OH277312 9.386 0.200 9.866 0.3905 0.1828 0.1314 6913TIP3 H177313 9.368 0.293 9.851 1.3782 0.3135 -0.2848 6913TIP3 H277314 9.418 0.168 9.782 0.8896 -0.3354 0.5151 6914TIP3 OH277315 11.558 11.209 9.877 -0.1320 0.1706 0.1103 6914TIP3 H177316 11.590 11.281 9.931 -0.1167 0.0842 0.2169 6914TIP3 H277317 11.493 11.249 9.820 1.7509 0.8193 -1.6926 6915TIP3 OH277318 8.406 2.659 11.510 -0.3799 -0.1805 0.1859 6915TIP3 H177319 8.448 2.651 11.596 0.7019 -1.4498 -0.4254 6915TIP3 H277320 8.313 2.647 11.528 -0.2691 0.4335 1.2895 6916TIP3 OH277321 1.424 8.794 1.776 -0.1738 -0.1057 -0.0716 6916TIP3 H177322 1.488 8.829 1.713 -0.5029 2.5042 0.9420 6916TIP3 H277323 1.470 8.792 1.859 -1.4022 2.0363 0.7247 6917TIP3 OH277324 1.810 11.150 11.509 -0.4917 -0.6171 -0.3125 6917TIP3 H177325 1.769 11.213 11.449 -0.4178 -0.0356 0.2435 6917TIP3 H277326 1.736 11.109 11.554 -0.4805 0.5549 0.8143 6918TIP3 OH277327 10.683 5.225 10.833 -0.1096 -0.1903 -0.3108 6918TIP3 H177328 10.762 5.247 10.784 -0.4834 0.1710 -0.7587 6918TIP3 H277329 10.715 5.181 10.911 0.4772 -1.5647 -1.2726 6919TIP3 OH277330 0.084 7.700 10.354 -0.1258 -0.1784 -0.2010 6919TIP3 H177331 0.027 7.753 10.410 -0.2803 0.1993 -0.7019 6919TIP3 H277332 0.158 7.677 10.409 1.0161 2.3614 -0.5286 6920TIP3 OH277333 8.627 0.591 11.085 0.0245 0.1948 -0.1741 6920TIP3 H177334 8.719 0.616 11.098 -0.3532 2.7655 -1.8024 6920TIP3 H277335 8.630 0.521 11.020 0.8066 0.1117 -0.0631 6921TIP3 OH277336 11.356 1.180 10.356 0.2987 0.5235 -0.2675 6921TIP3 H177337 11.413 1.256 10.367 -1.2533 1.5889 0.6309 6921TIP3 H277338 11.270 1.208 10.386 -0.3810 -1.5265 -0.0899 6922TIP3 OH277339 5.309 8.496 9.433 0.2725 -0.0498 -0.1405 6922TIP3 H177340 5.310 8.585 9.400 -0.1445 -0.5296 -1.5107 6922TIP3 H277341 5.220 8.464 9.416 0.4161 -0.7298 0.3179 6923TIP3 OH277342 2.291 3.880 2.192 0.0313 0.1189 0.1489 6923TIP3 H177343 2.219 3.889 2.129 -0.4099 -0.7363 0.5189 6923TIP3 H277344 2.300 3.786 2.205 2.3739 0.0499 -1.2013 6924TIP3 OH277345 5.125 10.191 10.469 0.0032 -0.0577 -0.6167 6924TIP3 H177346 5.194 10.255 10.453 -1.9679 2.3033 -0.4079 6924TIP3 H277347 5.058 10.241 10.517 -1.3639 -2.5082 0.1792 6925TIP3 OH277348 1.151 11.361 2.120 0.6600 -0.4128 0.4073 6925TIP3 H177349 1.060 11.385 2.103 0.8913 -0.0281 -0.3627 6925TIP3 H277350 1.189 11.351 2.033 1.5317 0.1382 0.7169 6926TIP3 OH277351 6.820 11.550 1.326 0.8796 -0.2121 -0.2647 6926TIP3 H177352 6.845 11.637 1.296 2.4502 -0.1818 1.0399 6926TIP3 H277353 6.894 11.494 1.303 -0.4301 -1.4135 -1.7920 6927TIP3 OH277354 7.634 7.216 12.204 -0.3729 -0.5173 0.0606 6927TIP3 H177355 7.716 7.265 12.208 -0.5496 -0.1671 -0.5020 6927TIP3 H277356 7.567 7.280 12.227 -0.4607 -0.9012 0.9134 6928TIP3 OH277357 2.384 3.495 11.625 0.3186 0.0949 0.1752 6928TIP3 H177358 2.470 3.537 11.625 -0.2321 1.4546 2.8900 6928TIP3 H277359 2.322 3.568 11.613 -0.5201 -0.6674 -0.2406 6929TIP3 OH277360 1.801 5.521 10.236 0.1199 -0.2122 0.2964 6929TIP3 H177361 1.822 5.614 10.244 2.5318 -0.6879 0.0620 6929TIP3 H277362 1.794 5.490 10.326 1.1230 -0.1706 0.3936 6930TIP3 OH277363 0.830 9.108 13.016 0.1278 -0.0313 -0.1720 6930TIP3 H177364 0.770 9.155 13.074 -0.8993 -0.6038 -0.7349 6930TIP3 H277365 0.915 9.114 13.059 -0.3563 0.6912 0.7151 6931TIP3 OH277366 5.112 10.461 8.829 0.2548 -0.6951 0.5808 6931TIP3 H177367 5.025 10.464 8.869 0.8628 -0.8120 1.9458 6931TIP3 H277368 5.154 10.542 8.856 1.1675 -1.4077 1.3719 6932TIP3 OH277369 0.104 4.243 11.426 -0.0290 -0.1491 0.0383 6932TIP3 H177370 0.017 4.270 11.396 0.1346 1.6599 1.0524 6932TIP3 H277371 0.158 4.322 11.417 1.6210 -1.3324 -0.8789 6933TIP3 OH277372 0.105 4.615 2.526 -0.4736 -0.4827 -0.8164 6933TIP3 H177373 0.013 4.619 2.499 -1.3308 -0.4928 1.7665 6933TIP3 H277374 0.109 4.672 2.603 1.0113 -2.6418 0.8252 6934TIP3 OH277375 4.199 3.505 9.657 0.1658 -0.3249 -0.2282 6934TIP3 H177376 4.174 3.444 9.727 1.3490 0.3885 0.8476 6934TIP3 H277377 4.235 3.449 9.588 -0.1928 -0.9658 0.0941 6935TIP3 OH277378 7.217 2.691 2.244 0.3574 0.1642 -0.4118 6935TIP3 H177379 7.263 2.765 2.204 0.2844 0.3406 -0.1717 6935TIP3 H277380 7.194 2.722 2.332 -0.5415 0.2149 -0.6481 6936TIP3 OH277381 0.764 1.280 2.782 0.6802 0.2102 -0.0242 6936TIP3 H177382 0.671 1.287 2.801 0.6803 -1.8488 0.9363 6936TIP3 H277383 0.805 1.343 2.842 0.0268 -0.1612 0.8393 6937TIP3 OH277384 7.031 3.392 12.397 -0.3060 0.0174 -0.5101 6937TIP3 H177385 7.110 3.408 12.448 0.4197 -0.7233 -1.3539 6937TIP3 H277386 7.005 3.302 12.418 -3.5946 1.5383 3.2013 6938TIP3 OH277387 5.034 7.813 9.621 0.1302 0.1985 0.1500 6938TIP3 H177388 5.125 7.841 9.615 -0.0358 1.0014 1.0103 6938TIP3 H277389 4.991 7.883 9.671 -0.3901 -1.4338 2.1222 6939TIP3 OH277390 6.094 8.638 13.526 0.6373 0.1489 -0.0940 6939TIP3 H177391 6.104 8.697 13.600 0.0796 0.2962 -0.1340 6939TIP3 H277392 6.084 8.551 13.566 0.6294 0.1889 -0.0096 6940TIP3 OH277393 5.717 7.580 2.025 -0.0456 -0.0322 0.3812 6940TIP3 H177394 5.690 7.672 2.022 -2.3908 -0.6121 1.1997 6940TIP3 H277395 5.813 7.583 2.023 -0.0593 2.3777 -0.2085 6941TIP3 OH277396 8.466 8.645 9.430 -0.2210 -0.1087 0.4038 6941TIP3 H177397 8.445 8.617 9.341 -0.8305 -0.7010 0.7219 6941TIP3 H277398 8.556 8.616 9.443 0.4143 1.3460 -0.5396 6942TIP3 OH277399 8.459 8.539 10.927 -0.6147 -0.5314 -0.0741 6942TIP3 H177400 8.391 8.490 10.881 0.3812 -1.2453 -0.8320 6942TIP3 H277401 8.535 8.536 10.869 0.3078 -0.4087 1.0709 6943TIP3 OH277402 6.092 8.057 12.800 0.0580 -0.4641 0.0957 6943TIP3 H177403 6.009 8.013 12.782 0.4634 -1.2612 0.1481 6943TIP3 H277404 6.136 8.001 12.864 1.1092 -0.6330 -0.7317 6944TIP3 OH277405 9.206 5.584 8.784 -0.6515 -0.1368 0.1722 6944TIP3 H177406 9.204 5.498 8.741 -1.5668 -0.4619 0.8424 6944TIP3 H277407 9.163 5.642 8.722 0.8995 0.0920 -0.7561 6945TIP3 OH277408 4.996 4.029 11.971 -0.0510 0.3317 -0.1370 6945TIP3 H177409 5.072 3.972 11.981 -0.9700 -1.1513 -1.1324 6945TIP3 H277410 4.923 3.976 12.002 -0.9466 0.9241 -1.1552 6946TIP3 OH277411 0.893 9.886 1.532 0.1515 -0.2325 0.0602 6946TIP3 H177412 0.908 9.867 1.624 0.8474 2.2338 0.5204 6946TIP3 H277413 0.868 9.978 1.530 -0.0146 -0.2684 -2.2048 6947TIP3 OH277414 9.010 4.313 8.967 -0.3519 0.0313 -0.3685 6947TIP3 H177415 9.011 4.337 8.874 0.8870 -0.6958 -0.5641 6947TIP3 H277416 8.998 4.218 8.966 0.6915 -0.1142 0.1701 6948TIP3 OH277417 5.681 5.849 9.516 0.1048 -0.2954 0.6149 6948TIP3 H177418 5.585 5.841 9.512 0.0477 0.5458 0.0448 6948TIP3 H277419 5.713 5.775 9.464 -0.2820 0.2894 -0.4971 6949TIP3 OH277420 7.555 8.897 9.979 0.3577 -0.0882 -0.7820 6949TIP3 H177421 7.468 8.858 9.994 0.9020 -0.1485 3.4215 6949TIP3 H277422 7.536 8.988 9.955 -1.0936 0.6999 2.6446 6950TIP3 OH277423 8.247 4.634 4.514 -0.2085 -0.1876 0.3360 6950TIP3 H177424 8.228 4.725 4.540 2.1719 1.0090 -1.6932 6950TIP3 H277425 8.326 4.611 4.563 0.3165 -0.4264 -0.6015 6951TIP3 OH277426 1.440 1.350 12.624 0.4878 -0.3745 -0.7477 6951TIP3 H177427 1.456 1.261 12.592 0.9060 -0.8469 0.6949 6951TIP3 H277428 1.349 1.348 12.655 0.2550 -0.0760 -1.4047 6952TIP3 OH277429 1.053 8.548 11.065 -0.1376 0.0548 -0.7242 6952TIP3 H177430 1.076 8.626 11.015 -1.0677 1.2647 0.6376 6952TIP3 H277431 1.137 8.506 11.083 0.4907 1.2431 -0.7311 6953TIP3 OH277432 10.100 7.616 11.935 0.3578 -0.8198 -0.5840 6953TIP3 H177433 10.049 7.696 11.925 0.3837 -0.8489 -0.9515 6953TIP3 H277434 10.185 7.635 11.896 1.1241 -0.3218 1.2427 6954TIP3 OH277435 0.871 9.880 10.335 -0.1300 -0.4245 -0.3749 6954TIP3 H177436 0.951 9.893 10.385 -0.8593 0.3115 0.6422 6954TIP3 H277437 0.890 9.805 10.278 0.5180 -1.6991 1.4423 6955TIP3 OH277438 3.522 6.768 11.222 0.0480 0.1412 0.1759 6955TIP3 H177439 3.584 6.810 11.281 -1.9102 1.4830 1.3646 6955TIP3 H277440 3.560 6.780 11.135 2.2107 -0.4967 0.9596 6956TIP3 OH277441 4.388 9.712 11.278 0.1936 -0.8730 -0.2913 6956TIP3 H177442 4.377 9.754 11.363 0.9255 0.8133 -0.9834 6956TIP3 H277443 4.321 9.644 11.275 -0.6623 -0.1267 1.1214 6957TIP3 OH277444 4.331 8.116 10.584 0.3083 0.2473 -0.0544 6957TIP3 H177445 4.306 8.027 10.559 -1.6093 0.6494 0.2587 6957TIP3 H277446 4.259 8.146 10.640 0.9973 1.9368 -0.0202 6958TIP3 OH277447 1.828 4.538 12.161 -0.0459 0.4012 -0.2095 6958TIP3 H177448 1.890 4.525 12.089 0.2754 -0.9696 0.2856 6958TIP3 H277449 1.755 4.586 12.121 1.3077 2.1010 -0.7999 6959TIP3 OH277450 10.340 7.294 12.325 0.1710 -0.3585 -0.5197 6959TIP3 H177451 10.433 7.307 12.341 0.0367 -0.6636 0.5683 6959TIP3 H277452 10.328 7.199 12.326 -0.0355 -0.3593 -1.4395 6960TIP3 OH277453 1.636 11.242 12.797 -0.2052 0.3686 -0.1909 6960TIP3 H177454 1.656 11.189 12.720 -1.3598 0.5779 -0.6672 6960TIP3 H277455 1.548 11.214 12.823 -0.3131 1.1478 0.3169 6961TIP3 OH277456 5.684 4.317 2.124 -0.6633 -0.4464 0.6573 6961TIP3 H177457 5.652 4.265 2.051 -0.0924 -0.2325 0.2523 6961TIP3 H277458 5.660 4.267 2.202 -2.7199 0.0938 0.4181 6962TIP3 OH277459 1.376 7.617 12.441 0.0608 -0.1191 -0.0245 6962TIP3 H177460 1.397 7.529 12.472 1.4506 0.2835 0.2451 6962TIP3 H277461 1.435 7.632 12.367 -0.9624 0.1663 -0.8063 6963TIP3 OH277462 8.777 8.110 12.815 -0.5076 -0.1002 -0.0074 6963TIP3 H177463 8.834 8.035 12.834 1.9177 1.7790 0.7696 6963TIP3 H277464 8.771 8.157 12.898 -1.3931 0.9255 -0.6303 6964TIP3 OH277465 3.128 7.192 9.319 -0.3348 -0.3022 -0.0965 6964TIP3 H177466 3.049 7.166 9.273 -0.7977 -0.4251 0.7551 6964TIP3 H277467 3.197 7.136 9.282 -1.0492 -1.7724 0.6895 6965TIP3 OH277468 2.925 6.362 11.085 0.1254 0.0252 0.4906 6965TIP3 H177469 3.008 6.315 11.083 0.5536 0.7754 -1.1895 6965TIP3 H277470 2.949 6.453 11.099 -0.2868 0.3920 -0.9442 6966TIP3 OH277471 5.154 9.496 10.163 -0.4858 -0.5377 0.1476 6966TIP3 H177472 5.199 9.548 10.096 -0.1227 -0.0084 0.7925 6966TIP3 H277473 5.196 9.410 10.159 0.2513 -0.2016 0.3964 6967TIP3 OH277474 4.460 11.179 13.257 -0.3265 -0.0870 -0.1448 6967TIP3 H177475 4.376 11.176 13.211 0.1092 -1.7545 -0.9031 6967TIP3 H277476 4.515 11.235 13.203 -0.1799 -1.0881 -1.0720 6968TIP3 OH277477 0.727 3.488 11.790 -0.0953 -0.6133 -0.0167 6968TIP3 H177478 0.817 3.476 11.760 0.3286 1.2649 0.3605 6968TIP3 H277479 0.721 3.434 11.869 0.6002 -1.0004 -0.2172 6969TIP3 OH277480 4.256 5.792 8.877 0.6118 0.0800 0.2586 6969TIP3 H177481 4.307 5.871 8.891 0.2292 0.4721 -0.4869 6969TIP3 H277482 4.167 5.824 8.860 -0.1846 -0.6249 2.7012 6970TIP3 OH277483 1.449 7.380 9.886 -0.3070 -0.6220 0.2428 6970TIP3 H177484 1.472 7.312 9.822 0.1077 0.1396 -0.4342 6970TIP3 H277485 1.477 7.461 9.845 -1.2821 0.0172 0.8115 6971TIP3 OH277486 10.535 6.502 1.037 -0.5022 -0.3558 0.6588 6971TIP3 H177487 10.541 6.427 0.979 -3.4675 -0.0324 -0.2372 6971TIP3 H277488 10.486 6.568 0.986 2.1771 2.3456 1.2821 6972TIP3 OH277489 2.456 5.580 9.942 0.1214 -0.5662 0.3551 6972TIP3 H177490 2.510 5.598 9.866 0.2915 -1.5979 0.2285 6972TIP3 H277491 2.402 5.505 9.917 -0.5731 -0.2611 0.8813 6973TIP3 OH277492 2.362 11.192 0.175 -0.6507 -0.8973 0.1443 6973TIP3 H177493 2.360 11.195 0.079 1.7387 0.6381 0.0625 6973TIP3 H277494 2.288 11.246 0.203 0.9941 2.1793 -0.9677 6974TIP3 OH277495 5.489 1.885 10.694 -0.1112 -0.4979 0.4872 6974TIP3 H177496 5.522 1.974 10.708 -0.0689 -0.4780 0.2608 6974TIP3 H277497 5.510 1.865 10.603 -2.3898 0.2218 -0.2612 6975TIP3 OH277498 1.249 8.743 11.877 0.0355 0.2489 0.0720 6975TIP3 H177499 1.268 8.836 11.871 -0.0105 0.4402 2.1403 6975TIP3 H277500 1.234 8.715 11.787 -1.7189 2.6136 -0.4585 6976TIP3 OH277501 5.592 1.048 2.799 0.1959 -0.4165 -0.1798 6976TIP3 H177502 5.528 1.090 2.741 1.4684 -1.3556 -2.3637 6976TIP3 H277503 5.676 1.061 2.756 1.4043 -0.1279 2.0996 6977TIP3 OH277504 9.174 5.450 11.977 -0.4564 0.5885 0.1480 6977TIP3 H177505 9.160 5.380 12.040 -1.8966 1.8890 1.3406 6977TIP3 H277506 9.255 5.426 11.932 1.3430 0.2070 3.3228 6978TIP3 OH277507 8.819 1.223 9.096 -0.2947 -0.3521 -0.4456 6978TIP3 H177508 8.856 1.141 9.131 -0.3799 -0.4997 -0.7006 6978TIP3 H277509 8.805 1.277 9.174 0.6885 -0.1960 -0.3643 6979TIP3 OH277510 2.041 8.533 9.878 0.3295 0.4999 0.0629 6979TIP3 H177511 2.095 8.471 9.829 1.4317 1.9325 -0.6117 6979TIP3 H277512 2.011 8.596 9.812 -0.8660 0.6335 0.7072 6980TIP3 OH277513 5.264 8.860 9.097 -0.4809 -0.2142 0.2274 6980TIP3 H177514 5.272 8.771 9.132 1.8379 -0.3028 -0.3218 6980TIP3 H277515 5.334 8.866 9.032 -1.7964 1.4242 -1.1341 6981TIP3 OH277516 0.978 5.953 12.713 -0.6331 -0.4327 -0.0958 6981TIP3 H177517 0.929 6.035 12.719 -1.3713 -0.8403 -0.4486 6981TIP3 H277518 0.913 5.888 12.687 -0.0793 -1.1562 0.3000 6982TIP3 OH277519 8.457 8.188 8.849 0.4063 -0.5334 -0.0835 6982TIP3 H177520 8.371 8.210 8.885 0.4470 -1.2736 0.4904 6982TIP3 H277521 8.444 8.188 8.754 -0.4886 -1.6479 0.0184 6983TIP3 OH277522 1.361 1.525 9.431 -0.0803 0.2230 0.3326 6983TIP3 H177523 1.399 1.475 9.503 -2.1941 -1.6483 0.2559 6983TIP3 H277524 1.426 1.592 9.411 1.7043 -0.8440 2.2347 6984TIP3 OH277525 2.249 4.320 2.524 0.4252 -0.0555 -0.2690 6984TIP3 H177526 2.294 4.306 2.441 1.7676 -0.6534 0.5246 6984TIP3 H277527 2.225 4.232 2.553 -0.7016 0.2051 -0.3502 6985TIP3 OH277528 3.767 8.591 8.818 -0.4983 0.0421 0.3452 6985TIP3 H177529 3.847 8.593 8.871 0.5303 1.3847 -1.1808 6985TIP3 H277530 3.733 8.680 8.821 0.8365 0.8249 -2.9340 6986TIP3 OH277531 4.469 9.855 13.446 -0.6921 0.2861 0.0599 6986TIP3 H177532 4.375 9.864 13.428 -0.8772 -2.7222 -1.0211 6986TIP3 H277533 4.509 9.842 13.361 0.8846 2.0873 0.4448 6987TIP3 OH277534 4.398 11.080 0.981 0.4118 -0.3916 0.3781 6987TIP3 H177535 4.337 11.126 1.039 0.0191 1.4370 -1.3728 6987TIP3 H277536 4.376 10.987 0.991 -2.0470 0.1526 0.4694 6988TIP3 OH277537 9.905 2.067 10.335 0.0274 -0.3411 0.4397 6988TIP3 H177538 9.855 2.057 10.254 -1.1024 2.4347 0.6772 6988TIP3 H277539 9.993 2.092 10.305 -0.3197 0.4362 0.0374 6989TIP3 OH277540 9.834 3.165 10.220 0.9047 -0.4899 -0.1567 6989TIP3 H177541 9.846 3.110 10.298 -0.6844 -0.0875 0.4231 6989TIP3 H277542 9.830 3.254 10.255 0.0948 -0.3138 -0.6836 6990TIP3 OH277543 4.458 11.499 11.769 0.0833 -0.3989 0.3077 6990TIP3 H177544 4.397 11.512 11.842 -0.8588 -0.9455 -0.3658 6990TIP3 H277545 4.537 11.463 11.810 -0.6793 -1.3503 0.9758 6991TIP3 OH277546 10.448 3.868 0.747 -0.2936 0.1405 -0.4561 6991TIP3 H177547 10.366 3.884 0.794 -0.3324 0.3036 -0.5806 6991TIP3 H277548 10.515 3.911 0.801 -0.2751 -0.0707 -0.3058 6992TIP3 OH277549 10.641 9.983 1.092 -0.3313 -0.2194 0.2886 6992TIP3 H177550 10.597 10.055 1.135 0.3458 -1.0922 2.5689 6992TIP3 H277551 10.581 9.957 1.021 -0.6009 2.4634 -0.5706 6993TIP3 OH277552 4.506 8.791 3.307 0.7729 -0.2339 -0.1528 6993TIP3 H177553 4.434 8.854 3.308 0.8150 -0.1908 0.5843 6993TIP3 H277554 4.482 8.728 3.240 -0.5603 -0.9257 0.9307 6994TIP3 OH277555 6.195 10.321 9.666 -0.2976 0.3475 0.2591 6994TIP3 H177556 6.249 10.323 9.745 1.4345 1.1838 -0.8957 6994TIP3 H277557 6.252 10.285 9.598 -1.5839 0.1162 -0.7438 6995TIP3 OH277558 10.832 0.090 11.074 0.2578 -0.6275 0.0028 6995TIP3 H177559 10.785 0.167 11.044 -1.7985 -1.7424 0.1520 6995TIP3 H277560 10.860 0.046 10.994 -1.3337 -1.3099 -0.2144 6996TIP3 OH277561 2.579 2.381 1.194 0.0677 0.3913 -0.3478 6996TIP3 H177562 2.547 2.370 1.104 -0.0049 -0.6634 -0.2058 6996TIP3 H277563 2.674 2.390 1.185 0.0673 0.2230 -0.5244 6997TIP3 OH277564 8.388 7.592 10.118 0.6221 -0.4442 -0.4169 6997TIP3 H177565 8.292 7.596 10.119 0.6690 1.4380 -0.2889 6997TIP3 H277566 8.409 7.539 10.041 -0.5093 0.3684 -1.3199 6998TIP3 OH277567 1.111 4.017 11.642 -0.1505 -0.0030 0.1891 6998TIP3 H177568 1.189 4.072 11.651 -0.2178 0.0939 0.1810 6998TIP3 H277569 1.142 3.928 11.657 0.3563 -0.2040 -1.7044 6999TIP3 OH277570 1.946 6.642 10.924 -0.0797 0.1052 -0.2989 6999TIP3 H177571 1.946 6.564 10.979 -1.0243 0.8582 0.8436 6999TIP3 H277572 2.037 6.671 10.923 0.2060 -0.7743 -0.4081 7000TIP3 OH277573 10.607 5.709 10.195 -0.1494 -0.1723 -0.2513 7000TIP3 H177574 10.600 5.786 10.138 1.7578 1.0841 1.1114 7000TIP3 H277575 10.695 5.676 10.181 -0.7629 -1.8420 -0.4077 7001TIP3 OH277576 7.970 8.367 9.671 -0.0904 -0.3814 -0.4309 7001TIP3 H177577 7.902 8.425 9.638 -0.2204 0.0684 0.5896 7001TIP3 H277578 7.987 8.306 9.599 -0.2051 0.6886 -1.3837 7002TIP3 OH277579 3.942 10.687 9.361 0.7361 0.5051 -0.4065 7002TIP3 H177580 3.941 10.780 9.337 1.4404 0.2511 -1.4719 7002TIP3 H277581 3.966 10.641 9.281 2.4423 -0.4469 0.5775 7003TIP3 OH277582 0.288 0.438 11.956 -0.4184 -0.3383 0.0770 7003TIP3 H177583 0.195 0.435 11.935 -0.5431 -2.5585 0.6829 7003TIP3 H277584 0.314 0.528 11.937 -2.6211 0.2745 -0.3181 7004TIP3 OH277585 4.453 4.197 12.662 0.1298 -0.4383 0.0883 7004TIP3 H177586 4.531 4.147 12.640 0.4481 -0.2662 0.7949 7004TIP3 H277587 4.405 4.140 12.722 -0.3295 -0.5790 -0.4104 7005TIP3 OH277588 2.835 3.902 4.208 -0.3732 -0.1797 0.8553 7005TIP3 H177589 2.785 3.860 4.278 -1.9444 1.0631 0.5245 7005TIP3 H277590 2.858 3.831 4.149 0.1494 -1.1020 2.1284 7006TIP3 OH277591 8.325 9.826 11.397 0.5091 -0.1093 0.4609 7006TIP3 H177592 8.350 9.837 11.489 0.7186 0.0638 0.3828 7006TIP3 H277593 8.240 9.782 11.401 -0.1329 1.1091 0.7747 7007TIP3 OH277594 6.105 7.791 13.206 -0.2409 0.6228 -0.7731 7007TIP3 H177595 6.018 7.770 13.171 -0.9046 1.5892 0.2364 7007TIP3 H277596 6.090 7.813 13.298 1.4222 -1.6014 0.1216 7008TIP3 OH277597 11.285 3.139 12.386 -0.2340 -0.1694 0.2419 7008TIP3 H177598 11.315 3.167 12.299 -0.5160 -0.6796 -0.0237 7008TIP3 H277599 11.319 3.206 12.445 -0.8816 0.7247 -0.3743 7009TIP3 OH277600 4.911 6.975 11.750 0.1383 -0.1437 0.5655 7009TIP3 H177601 4.906 7.043 11.817 1.8461 0.4816 0.1134 7009TIP3 H277602 4.856 6.904 11.784 -0.5427 0.8930 1.7192 7010TIP3 OH277603 5.008 5.452 4.090 0.0185 0.7591 -0.1568 7010TIP3 H177604 5.068 5.525 4.082 -0.0857 0.8384 -0.2221 7010TIP3 H277605 5.029 5.411 4.174 -0.0727 0.9984 -0.0168 7011TIP3 OH277606 3.298 0.697 10.214 -0.1075 -0.1204 -0.4415 7011TIP3 H177607 3.307 0.602 10.219 -0.0028 -0.1030 -0.2818 7011TIP3 H277608 3.206 0.713 10.235 -0.1570 -0.1954 -0.5997 7012TIP3 OH277609 9.301 11.494 13.123 -0.7975 0.1893 0.0819 7012TIP3 H177610 9.275 11.465 13.036 -0.4709 -0.4011 0.1695 7012TIP3 H277611 9.280 11.420 13.180 -0.7638 0.4683 0.4619 7013TIP3 OH277612 9.130 9.199 0.248 -0.5048 0.0820 -0.0462 7013TIP3 H177613 9.085 9.229 0.327 -0.1413 -0.1022 0.2372 7013TIP3 H277614 9.159 9.110 0.270 0.0263 0.2095 -0.2057 7014TIP3 OH277615 4.496 6.835 11.014 0.1519 0.3273 -0.3196 7014TIP3 H177616 4.564 6.862 10.954 1.1466 1.3848 1.2120 7014TIP3 H277617 4.537 6.768 11.069 -0.2191 0.5551 0.2461 7015TIP3 OH277618 4.533 11.046 9.289 0.2683 0.1095 0.3734 7015TIP3 H177619 4.528 11.021 9.196 -1.9438 -0.6753 0.6409 7015TIP3 H277620 4.533 10.962 9.336 3.5302 0.3956 1.1297 7016TIP3 OH277621 3.071 6.771 10.626 -0.2517 0.7935 -0.0361 7016TIP3 H177622 3.068 6.729 10.712 0.8226 1.8155 0.5461 7016TIP3 H277623 3.152 6.823 10.628 0.3707 0.0121 -2.0679 7017TIP3 OH277624 0.305 0.437 9.999 -0.4774 -0.1794 -0.2667 7017TIP3 H177625 0.248 0.509 10.025 1.3210 1.0766 0.4311 7017TIP3 H277626 0.323 0.390 10.080 0.2122 0.0137 -0.3001 7018TIP3 OH277627 0.090 4.077 12.528 -0.5014 -0.3656 -0.3737 7018TIP3 H177628 0.081 4.128 12.608 -0.1443 0.1296 -0.6455 7018TIP3 H277629 0.055 4.134 12.459 -1.0892 -0.9062 -0.5328 7019TIP3 OH277630 5.694 2.413 2.562 -0.1323 -0.1721 -0.3551 7019TIP3 H177631 5.761 2.434 2.497 -1.4243 0.0651 -1.6899 7019TIP3 H277632 5.701 2.481 2.628 1.5857 -0.7333 0.0964 7020TIP3 OH277633 6.399 9.651 12.075 -0.4904 0.3271 -0.1290 7020TIP3 H177634 6.474 9.592 12.080 -1.0169 -0.4346 -0.7501 7020TIP3 H277635 6.415 9.704 11.997 -0.3948 0.4656 -0.0161 7021TIP3 OH277636 2.208 9.783 11.547 -0.4328 0.6901 0.4684 7021TIP3 H177637 2.256 9.863 11.529 0.6122 -0.0177 -0.0036 7021TIP3 H277638 2.171 9.758 11.462 2.2025 -1.1778 -0.2753 7022TIP3 OH277639 1.461 4.693 12.825 0.3504 0.4056 -0.0018 7022TIP3 H177640 1.434 4.612 12.869 -0.2922 0.5372 -0.1445 7022TIP3 H277641 1.381 4.745 12.819 -0.0843 -0.4102 -3.0872 7023TIP3 OH277642 3.240 4.326 9.602 0.2227 -0.2424 -0.2484 7023TIP3 H177643 3.242 4.321 9.698 1.6840 -1.4720 -0.3068 7023TIP3 H277644 3.264 4.239 9.573 0.1508 0.2134 -1.7555 7024TIP3 OH277645 0.668 1.288 9.693 -0.4269 -0.7593 -0.2465 7024TIP3 H177646 0.609 1.356 9.662 0.7893 0.3087 -0.2806 7024TIP3 H277647 0.611 1.212 9.708 -1.5694 -0.2366 -1.6915 7025TIP3 OH277648 10.717 6.792 11.524 0.1543 -0.3905 -0.0654 7025TIP3 H177649 10.649 6.730 11.550 -0.6096 0.2250 -0.5416 7025TIP3 H277650 10.753 6.824 11.607 -0.2254 -0.6270 0.1968 7026TIP3 OH277651 11.473 3.757 13.100 -0.3381 -0.3909 0.0068 7026TIP3 H177652 11.510 3.714 13.023 0.1933 -0.1910 0.1465 7026TIP3 H277653 11.528 3.729 13.172 -0.9135 -0.6782 0.3409 7027TIP3 OH277654 2.332 7.854 9.013 0.2308 -0.3805 -0.5901 7027TIP3 H177655 2.414 7.815 8.984 1.9095 2.5123 -0.1943 7027TIP3 H277656 2.292 7.888 8.933 0.8766 0.6749 -0.4794 7028TIP3 OH277657 3.229 9.671 2.477 -0.9125 -0.7661 -0.2190 7028TIP3 H177658 3.219 9.746 2.418 -1.5158 0.1996 1.0668 7028TIP3 H277659 3.160 9.683 2.542 -2.6357 -3.7219 -1.2910 7029TIP3 OH277660 3.372 8.065 0.536 -0.6417 0.4939 0.8716 7029TIP3 H177661 3.372 8.160 0.550 -0.0417 0.7138 -0.4856 7029TIP3 H277662 3.389 8.028 0.622 0.2383 1.6588 1.2148 7030TIP3 OH277663 2.170 3.628 10.736 0.5494 0.1083 0.5909 7030TIP3 H177664 2.188 3.722 10.742 0.2860 0.1091 1.5097 7030TIP3 H277665 2.074 3.622 10.744 -0.1425 0.1243 -4.3701 7031TIP3 OH277666 4.509 7.626 1.086 -0.0999 -0.6632 0.2073 7031TIP3 H177667 4.539 7.563 1.020 -1.3577 -1.8398 0.6969 7031TIP3 H277668 4.545 7.594 1.169 0.8091 0.3550 0.2282 7032TIP3 OH277669 5.593 1.219 9.975 -0.3282 0.2793 0.0133 7032TIP3 H177670 5.620 1.129 9.993 1.0657 0.5536 -0.5647 7032TIP3 H277671 5.510 1.229 10.021 0.2606 -0.8185 1.3886 7033TIP3 OH277672 9.235 7.351 10.436 -0.5048 -0.1238 0.0193 7033TIP3 H177673 9.324 7.375 10.411 -0.9747 -0.6056 -2.3210 7033TIP3 H277674 9.238 7.346 10.532 1.8946 0.1143 0.0254 7034TIP3 OH277675 1.571 2.735 11.758 0.7744 -0.3369 0.2272 7034TIP3 H177676 1.560 2.821 11.799 1.8656 -0.3991 0.6782 7034TIP3 H277677 1.497 2.683 11.791 -0.1632 0.5333 -0.4110 7035TIP3 OH277678 4.741 9.853 1.980 -0.3670 0.5756 0.9217 7035TIP3 H177679 4.718 9.761 1.965 0.5037 0.2764 1.3359 7035TIP3 H277680 4.679 9.902 1.927 0.2728 -0.3240 -0.7507 7036TIP3 OH277681 8.682 9.959 2.963 0.0409 0.4714 -0.0073 7036TIP3 H177682 8.601 9.912 2.944 0.2051 -1.1924 2.8294 7036TIP3 H277683 8.661 10.051 2.948 -1.9167 -0.0517 -0.7413 7037TIP3 OH277684 6.894 11.090 9.372 0.4758 -0.2564 0.3489 7037TIP3 H177685 6.975 11.057 9.333 -0.0569 -2.1449 0.7643 7037TIP3 H277686 6.852 11.140 9.302 1.9435 0.7128 0.1138 7038TIP3 OH277687 8.109 4.299 10.592 0.3678 -0.6723 0.4720 7038TIP3 H177688 8.162 4.242 10.537 0.6766 0.4481 -0.4348 7038TIP3 H277689 8.141 4.284 10.681 1.2339 -1.0485 0.1020 7039TIP3 OH277690 2.882 6.493 9.080 0.1660 0.4256 -0.2663 7039TIP3 H177691 2.804 6.492 9.136 0.3516 0.8022 0.0039 7039TIP3 H277692 2.875 6.413 9.028 -0.2123 0.2700 0.0159 7040TIP3 OH277693 0.933 6.517 11.489 0.0873 0.0001 -0.1686 7040TIP3 H177694 0.910 6.608 11.510 -0.6173 -0.4344 1.1015 7040TIP3 H277695 0.887 6.499 11.407 -0.0561 0.6909 -0.2453 7041TIP3 OH277696 0.248 8.291 9.740 0.0387 -0.5378 0.5471 7041TIP3 H177697 0.294 8.339 9.810 -2.8591 2.7785 0.4531 7041TIP3 H277698 0.318 8.263 9.681 2.1828 2.1676 1.5418 7042TIP3 OH277699 8.925 6.579 12.225 -0.4144 -0.0410 0.1032 7042TIP3 H177700 8.869 6.644 12.183 0.5251 0.3740 -0.5433 7042TIP3 H277701 9.012 6.595 12.188 0.8234 1.3189 3.2242 7043TIP3 OH277702 0.577 5.214 12.040 -0.2756 -0.0435 0.1148 7043TIP3 H177703 0.502 5.231 12.098 1.1514 0.0064 2.0331 7043TIP3 H277704 0.626 5.296 12.040 0.3011 -0.3822 -0.3515 7044TIP3 OH277705 6.968 7.563 10.176 -0.2946 0.1063 -0.1225 7044TIP3 H177706 7.057 7.562 10.209 -0.2415 1.0130 -0.2029 7044TIP3 H277707 6.915 7.589 10.252 -0.7378 -2.1474 0.4133 7045TIP3 OH277708 3.193 11.335 11.736 0.3611 0.2195 0.8567 7045TIP3 H177709 3.182 11.354 11.830 1.8164 -0.1344 1.1261 7045TIP3 H277710 3.283 11.360 11.718 0.0772 0.3092 -0.4746 7046TIP3 OH277711 5.168 3.632 8.548 0.2328 -0.5484 -0.1481 7046TIP3 H177712 5.249 3.683 8.559 0.6481 -1.3038 0.3501 7046TIP3 H277713 5.100 3.687 8.586 0.5270 0.0234 -0.4222 7047TIP3 OH277714 5.159 11.264 12.719 0.2231 -0.0103 -0.3603 7047TIP3 H177715 5.204 11.224 12.793 0.5621 0.7179 -0.1609 7047TIP3 H277716 5.070 11.279 12.750 -0.2172 -1.5738 -0.8002 7048TIP3 OH277717 7.412 3.729 12.021 0.6394 -0.1589 0.2423 7048TIP3 H177718 7.494 3.680 12.013 0.8475 0.4160 -1.8082 7048TIP3 H277719 7.344 3.662 12.017 0.9338 -0.3975 -2.1495 7049TIP3 OH277720 3.334 9.482 10.824 -0.1887 0.1901 1.1541 7049TIP3 H177721 3.341 9.391 10.797 -0.7348 0.9034 -1.7241 7049TIP3 H277722 3.401 9.527 10.772 -0.9113 1.6478 1.4416 7050TIP3 OH277723 0.941 11.496 11.339 0.9391 -0.5880 -0.6242 7050TIP3 H177724 0.987 11.465 11.261 0.1136 -0.8528 -1.0119 7050TIP3 H277725 0.995 11.464 11.412 2.0998 0.2596 -1.0685 7051TIP3 OH277726 0.694 1.440 4.409 -0.0239 0.0302 -0.0167 7051TIP3 H177727 0.726 1.499 4.477 1.3509 0.5088 -1.0473 7051TIP3 H277728 0.713 1.352 4.443 0.6140 0.2610 0.2313 7052TIP3 OH277729 0.820 9.014 10.448 -0.0273 -0.2262 -0.3173 7052TIP3 H177730 0.896 9.070 10.436 0.2382 -0.2633 0.9855 7052TIP3 H277731 0.855 8.926 10.457 -0.2978 -0.3667 -0.6266 7053TIP3 OH277732 10.648 9.051 9.120 0.0524 -0.1219 0.1492 7053TIP3 H177733 10.736 9.012 9.121 -0.0710 -0.4047 0.8633 7053TIP3 H277734 10.624 9.053 9.028 1.8562 2.3291 -0.3833 7054TIP3 OH277735 10.823 7.648 8.800 0.2484 -0.1116 0.6800 7054TIP3 H177736 10.914 7.627 8.822 0.1599 -0.0298 1.1200 7054TIP3 H277737 10.828 7.684 8.711 0.7833 0.9310 1.1134 7055TIP3 OH277738 2.145 3.392 9.052 -0.0732 0.7048 -0.1353 7055TIP3 H177739 2.151 3.405 8.958 -2.2030 -0.7661 -0.5544 7055TIP3 H277740 2.232 3.416 9.085 0.7212 1.2868 -2.4373 7056TIP3 OH277741 0.852 9.809 12.562 -0.0904 0.6560 -0.4386 7056TIP3 H177742 0.937 9.821 12.518 1.7593 -1.5401 2.1951 7056TIP3 H277743 0.795 9.775 12.493 0.5516 3.7928 -2.7175 7057TIP3 OH277744 2.617 1.001 10.134 -0.3019 0.0718 0.3194 7057TIP3 H177745 2.569 1.026 10.213 -0.5791 2.3288 -0.4904 7057TIP3 H277746 2.624 0.906 10.140 1.2305 0.2656 3.9086 7058TIP3 OH277747 5.215 2.276 13.250 -0.0938 0.1097 -0.0931 7058TIP3 H177748 5.214 2.332 13.172 0.7150 0.4138 0.0986 7058TIP3 H277749 5.156 2.320 13.311 -0.6508 -0.0734 -0.4928 7059TIP3 OH277750 10.929 9.490 13.065 0.2225 0.3031 -0.1249 7059TIP3 H177751 10.853 9.548 13.072 1.2113 1.5299 0.8120 7059TIP3 H277752 10.990 9.537 13.009 0.3743 -0.6152 -0.7521 7060TIP3 OH277753 0.342 10.517 10.300 -0.6327 -0.9397 0.2296 7060TIP3 H177754 0.357 10.556 10.214 1.1953 1.5090 1.5381 7060TIP3 H277755 0.249 10.531 10.316 -0.5434 0.6303 -0.4497 7061TIP3 OH277756 7.516 7.781 2.831 0.0091 -0.3997 0.4163 7061TIP3 H177757 7.570 7.711 2.866 -0.0433 -0.0981 1.1216 7061TIP3 H277758 7.561 7.862 2.858 -0.1580 -0.1563 -0.0160 7062TIP3 OH277759 5.316 10.966 11.373 0.3429 0.4184 0.7446 7062TIP3 H177760 5.220 10.962 11.377 0.3516 0.5223 1.1872 7062TIP3 H277761 5.343 10.973 11.465 0.7416 1.2482 0.5705 7063TIP3 OH277762 3.510 4.558 9.318 0.5806 0.0252 -0.6392 7063TIP3 H177763 3.511 4.587 9.226 0.5052 0.0061 -0.6464 7063TIP3 H277764 3.533 4.637 9.367 -3.2005 1.2139 -0.3900 7064TIP3 OH277765 0.445 8.556 10.922 0.2350 0.2200 -1.0230 7064TIP3 H177766 0.395 8.566 11.003 1.9711 -3.3567 0.6875 7064TIP3 H277767 0.458 8.646 10.891 -1.2422 1.6826 2.1679 7065TIP3 OH277768 4.378 10.348 9.322 0.0640 0.3759 0.2853 7065TIP3 H177769 4.361 10.355 9.228 1.6993 -0.6672 -0.1227 7065TIP3 H277770 4.291 10.343 9.362 -0.6369 -0.7244 -1.2963 7066TIP3 OH277771 0.357 0.826 10.355 -0.3787 -0.1174 -0.4371 7066TIP3 H177772 0.437 0.777 10.339 -0.9257 -0.5441 -2.0896 7066TIP3 H277773 0.346 0.825 10.451 2.2749 1.1442 -0.0447 7067TIP3 OH277774 3.170 5.856 8.927 0.3343 -0.2313 0.3488 7067TIP3 H177775 3.131 5.943 8.935 -1.0221 -0.8164 0.2082 7067TIP3 H277776 3.257 5.873 8.890 -0.7843 0.8965 -1.9278 7068TIP3 OH277777 2.541 3.117 10.257 0.0564 -0.3153 -0.4743 7068TIP3 H177778 2.460 3.140 10.212 -0.1843 -1.1446 -0.4838 7068TIP3 H277779 2.606 3.114 10.187 0.0755 0.2271 -0.4861 7069TIP3 OH277780 3.633 8.426 12.143 0.3147 -0.0176 -0.2192 7069TIP3 H177781 3.634 8.353 12.081 2.8732 -0.6048 0.3787 7069TIP3 H277782 3.570 8.400 12.210 1.1543 -1.7454 -0.0195 7070TIP3 OH277783 0.250 4.512 1.249 -0.1159 0.0844 -0.8726 7070TIP3 H177784 0.185 4.443 1.262 -0.1514 0.0451 -1.2589 7070TIP3 H277785 0.200 4.585 1.210 0.4148 -0.6169 -2.9687 7071TIP3 OH277786 8.680 6.595 1.151 -0.2844 -0.7016 -0.6366 7071TIP3 H177787 8.715 6.525 1.095 -0.4692 -0.6424 -0.8293 7071TIP3 H277788 8.642 6.658 1.090 -2.5234 -1.7160 -0.4114 7072TIP3 OH277789 8.794 10.269 9.588 0.4065 0.4490 0.1568 7072TIP3 H177790 8.849 10.318 9.649 -0.1144 0.3184 0.7320 7072TIP3 H277791 8.753 10.201 9.641 -0.0403 0.3222 -0.3412 7073TIP3 OH277792 5.429 7.451 10.628 0.0264 -0.3157 -0.0546 7073TIP3 H177793 5.342 7.412 10.638 -0.5629 1.0891 0.5648 7073TIP3 H277794 5.488 7.377 10.628 -1.1459 -1.2889 -0.1592 7074TIP3 OH277795 1.471 8.818 10.885 -0.2910 0.2469 -0.1940 7074TIP3 H177796 1.447 8.894 10.938 0.5060 2.4699 -2.7874 7074TIP3 H277797 1.511 8.757 10.947 0.7562 2.7329 1.7529 7075TIP3 OH277798 6.254 9.668 3.524 0.5590 -0.3133 0.2152 7075TIP3 H177799 6.248 9.638 3.433 -1.3435 1.2202 -0.2404 7075TIP3 H277800 6.258 9.763 3.517 0.0838 -0.1644 1.7366 7076TIP3 OH277801 5.740 8.560 8.458 -0.2519 0.4334 0.0944 7076TIP3 H177802 5.720 8.587 8.369 1.8420 -0.1951 -0.6179 7076TIP3 H277803 5.700 8.473 8.467 -0.0031 0.2647 -0.4218 7077TIP3 OH277804 0.179 11.380 12.774 0.0219 0.9628 0.0658 7077TIP3 H177805 0.182 11.358 12.681 -2.3922 -2.3938 0.5680 7077TIP3 H277806 0.260 11.344 12.810 0.2169 0.8007 -0.5265 7078TIP3 OH277807 0.532 10.723 11.408 0.5385 0.8529 0.1766 7078TIP3 H177808 0.511 10.711 11.316 1.8141 0.9638 -0.1398 7078TIP3 H277809 0.597 10.793 11.410 -0.4734 1.8213 1.2911 7079TIP3 OH277810 3.624 1.869 12.130 -0.3429 -0.0311 -0.0444 7079TIP3 H177811 3.689 1.808 12.167 -1.0857 -1.1360 -0.5277 7079TIP3 H277812 3.661 1.894 12.046 -0.3823 -0.3993 -0.1732 7080TIP3 OH277813 4.452 3.215 13.012 -0.4176 -0.9393 -0.0097 7080TIP3 H177814 4.482 3.131 13.045 0.2415 -0.5925 0.2783 7080TIP3 H277815 4.483 3.279 13.076 -0.4683 -0.4231 -0.4928 7081TIP3 OH277816 4.085 6.879 0.115 0.5305 0.3765 -0.2308 7081TIP3 H177817 4.157 6.840 0.066 -0.1604 0.4495 -1.3296 7081TIP3 H277818 4.014 6.814 0.110 -0.0334 1.0045 -0.5694 7082TIP3 OH277819 10.919 9.825 11.032 0.4332 -0.0098 -0.2371 7082TIP3 H177820 10.827 9.850 11.037 0.8392 1.3139 2.8486 7082TIP3 H277821 10.922 9.737 11.071 0.4561 -0.1652 -0.5863 7083TIP3 OH277822 3.469 0.258 9.350 -0.3079 -0.1561 0.4114 7083TIP3 H177823 3.447 0.318 9.279 -2.0087 -1.1773 0.0291 7083TIP3 H277824 3.548 0.212 9.320 0.0162 0.6726 -0.0187 7084TIP3 OH277825 5.908 11.269 9.619 0.3455 -0.2039 0.2802 7084TIP3 H177826 5.908 11.276 9.714 -0.0097 0.3539 0.2450 7084TIP3 H277827 5.883 11.357 9.588 1.8970 0.0458 -0.3558 7085TIP3 OH277828 3.865 11.076 9.025 0.5526 -0.1158 0.0498 7085TIP3 H177829 3.931 11.071 8.956 -0.4776 -2.1774 -0.8880 7085TIP3 H277830 3.787 11.038 8.985 -0.3861 -0.3528 2.0253 7086TIP3 OH277831 3.249 2.831 10.045 -0.2361 -0.2041 -0.0555 7086TIP3 H177832 3.239 2.878 9.962 1.7486 -0.0713 -0.2858 7086TIP3 H277833 3.170 2.779 10.053 -0.8629 0.4355 -1.6091 7087TIP3 OH277834 2.520 3.153 12.109 0.0648 0.1996 -0.4377 7087TIP3 H177835 2.580 3.226 12.124 0.5041 -0.4993 1.4047 7087TIP3 H277836 2.577 3.080 12.085 -0.2830 0.1651 -1.1922 7088TIP3 OH277837 5.887 6.380 9.403 0.5207 0.0082 0.2142 7088TIP3 H177838 5.852 6.326 9.473 -0.9401 -1.0922 -1.3056 7088TIP3 H277839 5.846 6.347 9.323 2.0719 1.2493 -1.1815 7089TIP3 OH277840 5.333 11.441 11.638 0.3933 0.2114 -0.6652 7089TIP3 H177841 5.351 11.347 11.634 0.4341 0.2160 -0.5824 7089TIP3 H277842 5.398 11.475 11.701 -1.3447 -0.1303 1.4421 7090TIP3 OH277843 0.643 1.816 1.931 -0.4794 -0.0506 0.0136 7090TIP3 H177844 0.640 1.720 1.925 0.8264 -0.2951 2.3116 7090TIP3 H277845 0.582 1.838 2.001 1.8568 0.4010 2.0428 7091TIP3 OH277846 1.095 10.729 10.312 -0.2420 -0.0666 -0.0022 7091TIP3 H177847 1.114 10.712 10.405 -3.9156 3.2899 1.6980 7091TIP3 H277848 1.118 10.821 10.300 0.3232 -0.4653 -2.5866 7092TIP3 OH277849 1.729 2.991 8.635 -0.1827 0.1759 0.8102 7092TIP3 H177850 1.651 3.046 8.643 -0.4796 -0.2684 1.0026 7092TIP3 H277851 1.700 2.904 8.663 -0.5353 -0.8333 -2.2991 7093TIP3 OH277852 5.565 1.950 11.221 -0.2820 -0.0105 0.8441 7093TIP3 H177853 5.536 1.859 11.210 1.1277 -0.6039 1.7152 7093TIP3 H277854 5.526 1.978 11.304 0.3208 -0.2627 1.2156 7094TIP3 OH277855 4.848 8.931 9.824 -0.2549 0.1600 -0.2510 7094TIP3 H177856 4.842 8.986 9.903 -0.9690 0.5045 -0.5340 7094TIP3 H277857 4.941 8.912 9.815 -0.1998 -0.1730 0.8751 7095TIP3 OH277858 6.415 8.187 12.205 0.7832 0.5240 0.3880 7095TIP3 H177859 6.432 8.096 12.229 0.4007 -0.0383 -1.2807 7095TIP3 H277860 6.331 8.184 12.158 1.9401 1.2765 -1.9015 7096TIP3 OH277861 4.886 11.496 12.376 0.1452 0.5585 0.4764 7096TIP3 H177862 4.904 11.576 12.426 -0.6135 1.3953 -0.5328 7096TIP3 H277863 4.851 11.527 12.293 -1.8527 -0.8553 0.7205 7097TIP3 OH277864 3.787 11.251 9.217 0.0697 0.1633 -0.7090 7097TIP3 H177865 3.698 11.244 9.251 0.0290 -0.1767 -0.8769 7097TIP3 H277866 3.790 11.187 9.145 0.9558 -1.1257 0.4100 7098TIP3 OH277867 0.868 9.306 13.279 -0.3455 -0.0196 0.1919 7098TIP3 H177868 0.947 9.280 13.326 -0.5484 -0.5315 0.2545 7098TIP3 H277869 0.893 9.384 13.230 0.0520 0.1237 0.6258 7099TIP3 OH277870 4.866 2.779 9.086 0.1560 -0.6600 -0.0754 7099TIP3 H177871 4.805 2.755 9.156 0.6594 0.7172 0.8844 7099TIP3 H277872 4.829 2.740 9.007 -2.1937 0.4101 0.4070 7100TIP3 OH277873 9.583 9.855 11.104 0.7708 0.3284 0.3760 7100TIP3 H177874 9.672 9.833 11.131 1.3859 -0.5766 -2.1416 7100TIP3 H277875 9.545 9.772 11.074 -0.1403 1.0679 -0.6256 7101TIP3 OH277876 9.682 6.156 13.515 -0.1816 -0.1841 -0.3940 7101TIP3 H177877 9.646 6.171 13.602 2.2336 -0.3179 0.7219 7101TIP3 H277878 9.609 6.120 13.464 -1.7798 0.3414 1.4114 7102TIP3 OH277879 3.214 3.400 13.447 -0.2396 -0.1910 -0.1263 7102TIP3 H177880 3.209 3.362 13.535 0.1645 -1.4020 -0.6051 7102TIP3 H277881 3.128 3.383 13.409 -0.3861 0.2571 0.0013 7103TIP3 OH277882 9.410 2.941 11.087 0.4597 0.2537 0.4742 7103TIP3 H177883 9.499 2.957 11.119 -0.2711 2.2913 1.6553 7103TIP3 H277884 9.380 3.026 11.057 -0.3944 -0.8235 -1.9093 7104TIP3 OH277885 3.316 5.842 9.263 -0.6819 0.2390 -0.4927 7104TIP3 H177886 3.265 5.767 9.295 -0.3460 0.7350 1.3185 7104TIP3 H277887 3.374 5.805 9.197 -0.4996 -1.1217 0.3880 7105TIP3 OH277888 4.173 2.874 10.725 0.3669 0.5268 0.0740 7105TIP3 H177889 4.110 2.942 10.702 -0.6620 -0.3150 0.3672 7105TIP3 H277890 4.136 2.793 10.689 1.3687 0.0421 0.0901 7106TIP3 OH277891 2.308 7.377 0.386 0.0653 -0.0448 0.7423 7106TIP3 H177892 2.237 7.365 0.449 0.9275 0.3616 1.8149 7106TIP3 H277893 2.330 7.470 0.393 1.1640 -0.3052 0.9389 7107TIP3 OH277894 1.008 3.044 12.365 0.0400 0.0467 0.3012 7107TIP3 H177895 1.052 2.995 12.295 0.3626 2.2715 -1.1391 7107TIP3 H277896 1.080 3.075 12.420 0.2825 2.2958 -1.1365 7108TIP3 OH277897 3.545 5.311 11.824 -0.2047 -0.2010 -0.1635 7108TIP3 H177898 3.536 5.319 11.729 0.5773 -1.4450 -0.3706 7108TIP3 H277899 3.465 5.269 11.853 -1.7786 2.7686 0.1762 7109TIP3 OH277900 10.398 11.218 8.444 -0.0164 -0.3838 -0.0847 7109TIP3 H177901 10.488 11.187 8.440 -0.3889 -1.5147 -3.7102 7109TIP3 H277902 10.349 11.146 8.483 0.3807 -0.5427 0.1240 7110TIP3 OH277903 7.635 2.370 11.627 -0.3750 -0.8120 0.2935 7110TIP3 H177904 7.725 2.340 11.637 -0.1169 -0.5173 -1.0255 7110TIP3 H277905 7.619 2.368 11.533 -1.2460 0.5641 0.3802 7111TIP3 OH277906 11.086 6.728 1.560 -0.0425 -1.0912 -0.8421 7111TIP3 H177907 11.060 6.709 1.650 1.9473 -1.1999 -0.2542 7111TIP3 H277908 11.108 6.821 1.560 2.2895 -1.5726 -0.5405 7112TIP3 OH277909 3.100 2.701 12.576 -0.4411 -0.4949 0.5199 7112TIP3 H177910 3.192 2.705 12.553 -0.3820 -1.2321 0.6085 7112TIP3 H277911 3.053 2.721 12.495 -0.2065 -0.3553 0.4196 7113TIP3 OH277912 11.436 8.151 9.281 -0.1842 -0.0945 0.2606 7113TIP3 H177913 11.481 8.135 9.198 -1.0688 -0.0058 -0.2456 7113TIP3 H277914 11.507 8.155 9.345 0.4885 -0.5554 -0.4217 7114TIP3 OH277915 0.724 5.452 12.058 0.0436 0.5716 -0.2431 7114TIP3 H177916 0.801 5.421 12.105 -0.7608 -0.5377 0.3955 7114TIP3 H277917 0.679 5.508 12.120 -0.2410 0.3168 -0.2166 7115TIP3 OH277918 8.680 9.918 10.281 0.0935 -0.1426 -0.9588 7115TIP3 H177919 8.723 9.926 10.366 -0.9392 0.6787 -0.4809 7115TIP3 H277920 8.604 9.862 10.299 -2.2229 2.8816 -0.4066 7116TIP3 OH277921 3.089 8.838 10.626 -0.0271 0.2464 -0.1273 7116TIP3 H177922 3.177 8.800 10.618 -0.3875 -0.9432 1.1366 7116TIP3 H277923 3.085 8.903 10.555 0.9697 -1.4160 -1.8159 7117TIP3 OH277924 0.713 10.960 11.174 -0.0161 0.0687 0.5888 7117TIP3 H177925 0.800 10.965 11.133 -0.7114 -1.5646 -1.2371 7117TIP3 H277926 0.652 10.959 11.101 -1.5304 0.2385 1.8093 7118TIP3 OH277927 4.995 1.792 12.430 0.5116 -0.0668 -0.4514 7118TIP3 H177928 5.033 1.808 12.517 1.0324 2.7449 -1.1063 7118TIP3 H277929 5.068 1.756 12.380 0.0264 -2.3801 0.3805 7119TIP3 OH277930 10.467 11.160 10.665 0.0884 0.0562 0.0362 7119TIP3 H177931 10.458 11.252 10.641 -0.4680 0.1776 0.6827 7119TIP3 H277932 10.389 11.118 10.628 -0.9001 0.2870 1.7702 7120TIP3 OH277933 0.091 9.875 0.898 0.3574 -0.3416 -0.5270 7120TIP3 H177934 0.031 9.909 0.831 -0.1445 -1.1433 -0.5039 7120TIP3 H277935 0.077 9.930 0.974 -0.3922 -0.5461 -0.5108 7121TIP3 OH277936 1.344 4.939 9.554 -0.1951 -0.1613 0.2209 7121TIP3 H177937 1.380 4.862 9.598 0.1835 -0.9138 -1.3404 7121TIP3 H277938 1.414 4.968 9.496 -0.9161 0.3981 -0.3812 7122TIP3 OH277939 9.233 7.273 0.800 -0.3505 -0.5429 -0.2827 7122TIP3 H177940 9.264 7.188 0.831 2.9148 0.1414 -1.2830 7122TIP3 H277941 9.273 7.282 0.713 -0.4678 2.0869 -0.1247 7123TIP3 OH277942 10.341 5.318 9.041 -0.3834 0.1889 0.5428 7123TIP3 H177943 10.378 5.294 9.125 -1.7196 1.1339 1.4397 7123TIP3 H277944 10.247 5.304 9.051 -1.1059 3.9786 0.6200 7124TIP3 OH277945 3.799 2.741 11.076 -0.7723 -0.6420 0.0697 7124TIP3 H177946 3.712 2.713 11.049 -0.8228 0.9674 -1.6695 7124TIP3 H277947 3.807 2.831 11.043 1.6157 -0.8146 -0.0119 7125TIP3 OH277948 9.020 4.420 9.358 0.2329 -0.0913 -0.5699 7125TIP3 H177949 8.947 4.477 9.332 0.1038 0.2069 0.4045 7125TIP3 H277950 9.096 4.478 9.359 0.5996 -0.5082 -2.0652 7126TIP3 OH277951 10.663 7.902 11.501 0.1599 -0.2676 -0.1771 7126TIP3 H177952 10.574 7.931 11.479 -0.1200 -0.9845 -0.0394 7126TIP3 H277953 10.720 7.967 11.460 -0.4539 1.4159 1.5196 7127TIP3 OH277954 10.367 6.463 12.585 -0.3855 -0.2452 0.3283 7127TIP3 H177955 10.294 6.502 12.538 0.4273 0.2277 -0.5664 7127TIP3 H277956 10.357 6.494 12.675 -0.4323 1.0532 -0.1152 7128TIP3 OH277957 1.233 7.175 1.645 -0.3922 0.4277 0.1147 7128TIP3 H177958 1.301 7.123 1.603 0.2955 0.3977 1.2038 7128TIP3 H277959 1.230 7.256 1.594 0.4924 0.4362 0.0563 7129TIP3 OH277960 6.015 11.553 10.490 0.0864 -0.3947 0.0335 7129TIP3 H177961 6.028 11.469 10.535 -1.0178 -0.0830 1.0046 7129TIP3 H277962 6.039 11.536 10.399 -0.9786 -2.0299 0.0239 7130TIP3 OH277963 9.333 2.047 1.612 -0.4339 0.1068 0.2633 7130TIP3 H177964 9.378 2.073 1.531 -0.4061 0.6586 0.4542 7130TIP3 H277965 9.386 1.975 1.647 -1.0001 -0.8246 -0.7273 7131TIP3 OH277966 7.522 6.599 0.103 0.2880 0.1808 0.1250 7131TIP3 H177967 7.512 6.691 0.126 -0.0941 -0.1075 1.1445 7131TIP3 H277968 7.516 6.552 0.186 -0.4946 -0.8461 -0.4828 7132TIP3 OH277969 0.445 9.539 8.668 0.1463 -0.6292 -0.6367 7132TIP3 H177970 0.435 9.634 8.672 1.1253 -0.4844 -1.2627 7132TIP3 H277971 0.540 9.525 8.664 -0.0108 -1.5717 -1.6823 7133TIP3 OH277972 2.468 3.123 12.771 0.4047 0.2220 0.3108 7133TIP3 H177973 2.563 3.117 12.776 0.4483 1.1074 0.7368 7133TIP3 H277974 2.441 3.158 12.856 -0.1384 1.5060 -0.3482 7134TIP3 OH277975 0.857 9.798 0.737 -0.3409 -0.3375 0.1465 7134TIP3 H177976 0.825 9.831 0.653 0.2804 -2.0548 -0.8230 7134TIP3 H277977 0.929 9.739 0.713 -0.4823 -1.2586 1.8572 7135TIP3 OH277978 2.612 0.170 12.075 0.5468 0.6876 -0.5182 7135TIP3 H177979 2.661 0.235 12.024 1.2221 0.2715 -0.4138 7135TIP3 H277980 2.667 0.154 12.152 0.4419 -0.0834 -0.6019 7136TIP3 OH277981 10.807 1.392 3.732 0.1875 0.0769 1.1876 7136TIP3 H177982 10.901 1.389 3.750 0.2592 1.4307 1.1450 7136TIP3 H277983 10.766 1.378 3.818 0.3578 -2.2809 0.9521 7137TIP3 OH277984 6.714 6.215 1.667 -0.1594 0.8630 -0.4802 7137TIP3 H177985 6.723 6.213 1.572 -0.9493 1.1024 -0.5714 7137TIP3 H277986 6.702 6.308 1.688 -1.3778 0.6888 -0.3068 7138TIP3 OH277987 5.703 2.717 9.529 -0.0776 0.1366 -0.0619 7138TIP3 H177988 5.626 2.720 9.586 1.2293 -0.0773 1.7732 7138TIP3 H277989 5.669 2.684 9.446 -2.3568 2.0874 -0.0115 7139TIP3 OH277990 2.848 5.076 13.339 -0.1231 -0.4254 -0.3845 7139TIP3 H177991 2.883 5.002 13.289 0.3386 -1.1198 0.9144 7139TIP3 H277992 2.922 5.105 13.393 -0.0806 1.4534 -1.3403 7140TIP3 OH277993 3.137 7.757 1.155 -0.1960 -0.6090 0.1028 7140TIP3 H177994 3.083 7.819 1.106 0.5662 0.1350 0.1716 7140TIP3 H277995 3.181 7.705 1.088 0.5202 0.1253 -0.0198 7141TIP3 OH277996 11.197 0.435 0.362 -0.2089 -0.3238 0.0706 7141TIP3 H177997 11.210 0.366 0.426 -0.7335 -0.2377 0.2757 7141TIP3 H277998 11.132 0.399 0.301 0.2996 -0.4145 -0.4258 7142TIP3 OH277999 4.452 9.926 8.819 -0.5298 -0.4449 0.2120 7142TIP3 H178000 4.534 9.974 8.810 0.2468 -2.0356 -2.6847 7142TIP3 H278001 4.385 9.993 8.826 0.6814 1.0756 -1.7359 7143TIP3 OH278002 4.597 8.857 0.914 -0.4619 0.0690 0.3142 7143TIP3 H178003 4.665 8.825 0.973 -0.5294 -1.5993 -0.4261 7143TIP3 H278004 4.522 8.801 0.932 -0.0570 -1.5079 -2.2139 7144TIP3 OH278005 10.205 6.795 8.971 0.7270 0.2356 -0.6381 7144TIP3 H178006 10.224 6.768 9.061 1.2307 1.3004 -0.4135 7144TIP3 H278007 10.127 6.744 8.947 0.1835 0.4244 0.6305 7145TIP3 OH278008 6.482 2.382 8.116 -0.0275 -0.5583 0.2579 7145TIP3 H178009 6.512 2.468 8.089 -0.4940 -0.5970 -0.3922 7145TIP3 H278010 6.500 2.379 8.210 -0.3139 0.3679 0.3494 7146TIP3 OH278011 8.845 1.207 9.732 -0.5524 0.1165 -0.3131 7146TIP3 H178012 8.760 1.218 9.774 -0.5311 -0.8255 0.0057 7146TIP3 H278013 8.893 1.287 9.752 -0.7781 -0.0475 0.9118 7147TIP3 OH278014 7.433 4.632 11.102 0.3592 0.2268 0.0685 7147TIP3 H178015 7.410 4.552 11.055 -0.3588 1.5712 -1.9990 7147TIP3 H278016 7.349 4.671 11.127 0.5766 1.4949 -1.0524 7148TIP3 OH278017 4.844 10.058 12.417 0.0876 0.4328 -0.0785 7148TIP3 H178018 4.855 10.058 12.512 -0.4179 0.2158 -0.0171 7148TIP3 H278019 4.871 10.146 12.389 1.4344 0.1135 0.1141 7149TIP3 OH278020 1.939 6.391 13.485 -0.4328 0.0395 0.1308 7149TIP3 H178021 1.991 6.442 13.423 2.0289 0.1972 2.1684 7149TIP3 H278022 1.964 6.300 13.468 -1.6934 -0.1664 -0.7475 7150TIP3 OH278023 1.166 8.334 12.848 0.0814 -0.8896 -0.0961 7150TIP3 H178024 1.161 8.247 12.809 1.4327 -0.6145 -0.9392 7150TIP3 H278025 1.203 8.389 12.779 -0.5264 0.3145 0.5028 7151TIP3 OH278026 1.057 1.818 9.875 -0.3018 0.3907 -0.0980 7151TIP3 H178027 1.111 1.848 9.948 0.1196 3.0657 -1.3776 7151TIP3 H278028 1.109 1.841 9.797 -0.8227 -2.1596 -1.2851 7152TIP3 OH278029 2.551 10.610 11.303 0.2216 -0.8937 0.2228 7152TIP3 H178030 2.570 10.587 11.394 0.4700 -1.6707 -0.0172 7152TIP3 H278031 2.616 10.677 11.282 -2.7771 3.0227 2.0788 7153TIP3 OH278032 7.440 9.303 10.421 0.1853 -0.3201 -0.2070 7153TIP3 H178033 7.502 9.351 10.475 0.5879 -1.7414 0.6352 7153TIP3 H278034 7.485 9.291 10.337 -0.5402 2.1126 -1.0680 7154TIP3 OH278035 2.667 -0.002 11.430 0.5214 -0.1926 0.4096 7154TIP3 H178036 2.648 0.091 11.444 0.6361 -0.2080 0.6593 7154TIP3 H278037 2.760 -0.004 11.407 0.0124 0.0190 -2.0070 7155TIP3 OH278038 11.134 0.002 12.791 0.4039 0.1702 -0.4993 7155TIP3 H178039 11.106 0.079 12.840 0.4597 -0.3406 0.3564 7155TIP3 H278040 11.196 -0.042 12.849 1.1535 0.0151 -1.3869 7156TIP3 OH278041 7.555 11.536 9.357 -0.1846 -0.1767 0.3210 7156TIP3 H178042 7.606 11.616 9.368 -2.0189 0.8138 2.6908 7156TIP3 H278043 7.472 11.566 9.320 -1.1195 -0.8272 1.7884 7157TIP3 OH278044 6.315 0.846 0.506 0.0586 -0.3570 0.1516 7157TIP3 H178045 6.377 0.805 0.565 -0.7315 -1.5234 0.2101 7157TIP3 H278046 6.337 0.939 0.508 1.4254 -0.6687 0.5903 7158TIP3 OH278047 7.360 4.906 2.073 -0.2637 0.0984 -0.9091 7158TIP3 H178048 7.341 4.815 2.096 -1.0023 0.2449 -0.9001 7158TIP3 H278049 7.416 4.900 1.996 0.8581 -0.3757 -0.0806 7159TIP3 OH278050 2.035 11.471 10.944 0.1229 -0.5006 0.4050 7159TIP3 H178051 2.058 11.385 10.981 -3.3361 -0.8931 2.0359 7159TIP3 H278052 1.964 11.502 11.000 -1.2214 1.7657 -2.3534 7160TIP3 OH278053 6.905 2.554 1.733 -0.8653 0.7024 -0.1090 7160TIP3 H178054 6.985 2.580 1.686 -1.4221 1.4621 -0.6669 7160TIP3 H278055 6.905 2.459 1.730 0.3344 0.6709 0.4301 7161TIP3 OH278056 9.966 9.778 10.469 -0.6417 -0.3673 -0.9485 7161TIP3 H178057 9.896 9.821 10.518 -1.1779 -2.0178 -0.1742 7161TIP3 H278058 10.042 9.782 10.527 -0.5390 -0.0315 -1.1000 7162TIP3 OH278059 4.882 6.153 10.646 -0.1514 0.2391 0.2052 7162TIP3 H178060 4.797 6.109 10.639 -0.6304 0.7501 2.0520 7162TIP3 H278061 4.947 6.083 10.642 -0.7956 -0.4254 1.0173 7163TIP3 OH278062 5.950 0.776 10.995 -0.1720 0.0313 0.3419 7163TIP3 H178063 5.992 0.743 11.074 -0.4969 -1.7124 -0.1704 7163TIP3 H278064 6.014 0.759 10.925 -0.3413 0.5216 0.0633 7164TIP3 OH278065 1.206 4.021 9.889 0.5272 -0.4180 0.0594 7164TIP3 H178066 1.251 3.938 9.877 -1.7515 -1.7724 0.3226 7164TIP3 H278067 1.154 4.033 9.810 0.0304 0.2164 0.4675 7165TIP3 OH278068 2.658 1.620 12.384 0.5020 0.8563 -0.1021 7165TIP3 H178069 2.655 1.666 12.300 0.7851 0.1838 -0.4864 7165TIP3 H278070 2.745 1.579 12.386 0.4207 0.7059 0.4275 7166TIP3 OH278071 1.105 1.511 11.587 -0.0737 -0.1914 0.7269 7166TIP3 H178072 1.082 1.462 11.508 -0.9037 1.1018 0.1133 7166TIP3 H278073 1.143 1.593 11.553 0.4727 -0.0369 1.6893 7167TIP3 OH278074 10.964 2.328 0.990 0.5206 -0.6099 -0.2047 7167TIP3 H178075 10.918 2.369 1.063 -0.4145 -3.5556 1.0315 7167TIP3 H278076 11.036 2.387 0.970 0.2589 0.7661 2.5008 7168TIP3 OH278077 7.066 3.112 12.835 0.3062 -0.2441 0.6241 7168TIP3 H178078 7.115 3.054 12.892 -0.5276 -1.8442 -0.2312 7168TIP3 H278079 6.977 3.078 12.836 -0.2474 1.1018 0.1837 7169TIP3 OH278080 0.683 11.489 11.429 0.0475 0.9353 0.3196 7169TIP3 H178081 0.768 11.507 11.389 0.5805 0.4058 1.1958 7169TIP3 H278082 0.643 11.576 11.439 0.8486 1.2716 0.6807 7170TIP3 OH278083 8.011 9.320 2.872 0.4387 -0.1144 -0.2737 7170TIP3 H178084 8.003 9.237 2.919 0.2308 0.0793 0.0337 7170TIP3 H278085 8.095 9.355 2.901 -0.3430 0.7113 1.1102 7171TIP3 OH278086 4.462 2.725 3.185 0.2908 -0.0146 0.2392 7171TIP3 H178087 4.502 2.688 3.106 1.1056 2.2539 -0.4867 7171TIP3 H278088 4.477 2.819 3.178 -3.3211 0.7907 0.9807 7172TIP3 OH278089 3.768 4.162 9.818 0.0064 0.4163 0.1235 7172TIP3 H178090 3.825 4.238 9.804 0.2139 0.0257 -1.2729 7172TIP3 H278091 3.758 4.157 9.913 1.8979 0.7948 0.3736 7173TIP3 OH278092 11.290 10.451 8.789 0.3116 0.2689 0.0714 7173TIP3 H178093 11.279 10.518 8.721 -0.4648 1.1232 1.0121 7173TIP3 H278094 11.365 10.481 8.840 2.5504 -1.6655 -1.8234 7174TIP3 OH278095 7.988 3.729 10.663 0.2967 0.2678 -0.0290 7174TIP3 H178096 8.015 3.748 10.753 0.2331 0.9587 -0.1553 7174TIP3 H278097 7.920 3.662 10.672 2.0871 -1.6386 0.2933 7175TIP3 OH278098 2.918 10.707 10.920 -0.4659 -0.7742 -0.0481 7175TIP3 H178099 2.899 10.626 10.968 3.0377 -1.4269 0.5018 7175TIP3 H278100 2.906 10.683 10.828 1.1132 -2.1952 0.0641 7176TIP3 OH278101 1.456 8.966 9.742 0.0664 0.0979 -0.3849 7176TIP3 H178102 1.421 9.007 9.821 0.0683 1.0311 -0.8637 7176TIP3 H278103 1.402 8.888 9.730 1.8380 -1.7047 2.1269 7177TIP3 OH278104 8.115 8.415 0.691 -0.1370 -0.0342 0.2003 7177TIP3 H178105 8.047 8.464 0.738 -0.6731 0.9627 -1.5045 7177TIP3 H278106 8.102 8.324 0.718 1.6064 0.6972 4.3690 7178TIP3 OH278107 6.570 7.911 0.260 -0.1787 0.0821 0.1830 7178TIP3 H178108 6.663 7.927 0.272 -0.2317 0.1939 0.4562 7178TIP3 H278109 6.531 7.927 0.347 -0.4955 0.3679 -0.0084 7179TIP3 OH278110 0.548 2.307 10.992 -0.7868 0.4504 -0.4701 7179TIP3 H178111 0.469 2.361 10.981 -2.1870 -1.3075 0.3788 7179TIP3 H278112 0.589 2.340 11.072 -0.5865 1.4647 -0.9870 7180TIP3 OH278113 0.514 9.535 10.242 -0.0188 0.3181 -0.4550 7180TIP3 H178114 0.557 9.479 10.178 0.5163 0.2328 -0.0301 7180TIP3 H278115 0.521 9.487 10.324 -1.3712 0.0856 -0.4659 7181TIP3 OH278116 11.158 11.151 8.518 0.1460 0.1079 -0.3957 7181TIP3 H178117 11.130 11.239 8.545 1.0229 0.1881 0.3125 7181TIP3 H278118 11.239 11.166 8.469 -0.7210 -0.1601 -1.9664 7182TIP3 OH278119 1.324 8.975 12.305 0.7568 0.1998 0.0204 7182TIP3 H178120 1.331 9.070 12.317 0.9685 0.1506 0.3006 7182TIP3 H278121 1.246 8.950 12.355 2.1632 -0.1379 2.1512 7183TIP3 OH278122 9.180 4.472 10.202 -0.6394 0.4368 -0.2124 7183TIP3 H178123 9.233 4.399 10.170 -0.0309 1.3896 -1.4667 7183TIP3 H278124 9.090 4.442 10.190 -0.4004 0.0609 -1.1769 7184TIP3 OH278125 9.925 11.030 11.009 -0.4062 -0.3269 -0.0663 7184TIP3 H178126 10.018 11.012 11.017 -0.0994 1.1773 -0.0632 7184TIP3 H278127 9.886 10.990 11.087 0.2741 -0.6000 0.1419 7185TIP3 OH278128 7.471 7.617 12.597 0.2783 -0.1531 -0.0750 7185TIP3 H178129 7.427 7.541 12.560 1.5465 -0.4311 -1.0620 7185TIP3 H278130 7.434 7.625 12.685 -0.3522 -1.4996 -0.1900 7186TIP3 OH278131 4.447 1.504 8.752 0.3369 -0.0022 0.3336 7186TIP3 H178132 4.487 1.442 8.692 -0.3316 -1.8678 1.7292 7186TIP3 H278133 4.361 1.467 8.772 0.4806 0.6022 2.3188 7187TIP3 OH278134 11.171 5.937 2.317 0.3189 -0.1974 0.0760 7187TIP3 H178135 11.216 5.857 2.291 0.7273 -0.3110 1.0745 7187TIP3 H278136 11.222 5.970 2.391 -0.6177 0.2651 0.5378 7188TIP3 OH278137 8.726 0.491 9.987 0.4114 0.0258 0.2886 7188TIP3 H178138 8.683 0.438 10.053 -1.0187 0.5736 -0.1594 7188TIP3 H278139 8.773 0.429 9.932 2.4419 -0.3743 2.3181 7189TIP3 OH278140 7.951 7.256 10.696 0.3427 0.5904 0.0610 7189TIP3 H178141 8.029 7.311 10.704 -0.5595 2.0841 -0.9924 7189TIP3 H278142 7.924 7.265 10.605 0.0110 -1.4479 -0.0961 7190TIP3 OH278143 9.565 6.981 8.909 -0.6715 0.7121 -0.5512 7190TIP3 H178144 9.526 7.001 8.824 -1.2328 1.5467 -0.1062 7190TIP3 H278145 9.572 7.065 8.953 0.2584 0.3821 -0.0327 7191TIP3 OH278146 9.536 10.644 9.368 0.6939 -0.3244 -0.6314 7191TIP3 H178147 9.548 10.624 9.275 2.0289 2.3296 -1.1593 7191TIP3 H278148 9.462 10.705 9.370 2.9560 2.6963 -0.6208 7192TIP3 OH278149 6.869 10.326 12.001 -0.3708 -0.2844 0.2068 7192TIP3 H178150 6.909 10.297 12.082 -0.5286 -3.4604 -0.7050 7192TIP3 H278151 6.783 10.284 12.000 0.3905 -2.1193 -2.3950 7193TIP3 OH278152 7.355 1.590 10.894 -0.6542 -0.4468 0.4294 7193TIP3 H178153 7.292 1.521 10.875 0.8586 -1.4457 -1.2448 7193TIP3 H278154 7.307 1.672 10.881 -2.3111 -1.1391 1.8613 7194TIP3 OH278155 2.884 11.217 12.775 -0.4255 0.2345 0.0386 7194TIP3 H178156 2.897 11.311 12.774 -0.3922 0.3202 2.4278 7194TIP3 H278157 2.958 11.182 12.725 -0.6197 1.4484 -1.1560 7195TIP3 OH278158 6.739 9.764 9.225 0.3100 -0.0536 0.1003 7195TIP3 H178159 6.682 9.734 9.296 0.8252 -2.8540 -0.5838 7195TIP3 H278160 6.826 9.731 9.248 0.9810 1.1198 -0.6457 7196TIP3 OH278161 6.447 10.404 0.037 -0.1131 0.0219 0.2620 7196TIP3 H178162 6.352 10.392 0.043 0.1752 -2.5776 0.8172 7196TIP3 H278163 6.473 10.436 0.123 -0.4723 0.8447 0.0752 7197TIP3 OH278164 11.166 1.219 11.739 -0.2535 0.4741 -0.3980 7197TIP3 H178165 11.245 1.243 11.788 0.0551 -0.1149 -0.6022 7197TIP3 H278166 11.112 1.171 11.802 -0.4410 0.8489 -0.2675 7198TIP3 OH278167 7.098 1.144 12.236 0.2658 -0.6587 -0.0895 7198TIP3 H178168 7.110 1.238 12.246 1.9994 -0.9406 1.0512 7198TIP3 H278169 7.096 1.129 12.142 1.9405 0.3359 -0.3151 7199TIP3 OH278170 3.548 2.017 10.360 -0.0588 0.2478 -0.3393 7199TIP3 H178171 3.532 2.112 10.358 1.2066 0.6162 2.0258 7199TIP3 H278172 3.602 2.001 10.283 -1.0630 1.2533 -1.2993 7200TIP3 OH278173 9.870 9.450 10.140 0.0518 0.8599 -0.1620 7200TIP3 H178174 9.948 9.400 10.114 -0.4745 0.1250 -0.3525 7200TIP3 H278175 9.796 9.393 10.118 -0.5339 1.4519 0.2346 7201TIP3 OH278176 7.910 0.957 12.535 0.0962 0.5740 0.1708 7201TIP3 H178177 7.897 1.052 12.528 0.2300 0.5202 -1.0040 7201TIP3 H278178 7.902 0.925 12.445 -1.4187 -0.7459 0.7354 7202TIP3 OH278179 0.026 0.553 12.992 0.3097 -0.0942 0.1674 7202TIP3 H178180 0.001 0.505 12.913 -2.0365 1.8483 -0.4086 7202TIP3 H278181 0.019 0.489 13.063 -0.6613 -1.1185 -0.8245 7203TIP3 OH278182 0.752 9.248 0.367 0.4977 -0.0616 0.2309 7203TIP3 H178183 0.744 9.342 0.352 -1.4068 -0.1286 0.6402 7203TIP3 H278184 0.725 9.236 0.458 -0.1113 -1.1068 -0.0754 7204TIP3 OH278185 1.664 0.890 9.993 -0.4967 -0.6672 -0.5240 7204TIP3 H178186 1.663 0.986 9.993 -1.6266 -0.5671 2.4253 7204TIP3 H278187 1.708 0.867 10.075 -1.1503 -2.6402 -0.6879 7205TIP3 OH278188 1.906 11.104 9.156 -0.0665 0.0719 0.1083 7205TIP3 H178189 1.969 11.175 9.141 0.5881 -0.3805 0.6846 7205TIP3 H278190 1.888 11.069 9.069 0.7157 -0.0003 -0.0276 7206TIP3 OH278191 6.076 0.778 12.075 0.3048 -0.4957 -0.4015 7206TIP3 H178192 6.120 0.820 12.149 0.8604 -2.2720 0.3404 7206TIP3 H278193 5.985 0.766 12.105 0.4180 -0.7977 -0.1657 7207TIP3 OH278194 9.585 7.953 11.109 -0.7274 0.4697 0.1851 7207TIP3 H178195 9.502 7.933 11.152 -0.7371 -0.4946 -0.2549 7207TIP3 H278196 9.603 7.876 11.055 2.2159 -1.0131 2.9312 7208TIP3 OH278197 6.672 1.686 12.489 -0.0378 -0.1705 -0.1334 7208TIP3 H178198 6.656 1.618 12.554 -0.3179 1.1688 1.2471 7208TIP3 H278199 6.595 1.743 12.495 -0.0903 -0.0270 -1.6866 7209TIP3 OH278200 7.847 7.749 11.763 -0.3275 0.7017 -0.0029 7209TIP3 H178201 7.799 7.756 11.680 1.8469 -2.8647 -1.8049 7209TIP3 H278202 7.800 7.681 11.812 1.0194 -0.5762 -0.4271 7210TIP3 OH278203 8.649 2.836 11.986 -0.2960 0.2679 0.5543 7210TIP3 H178204 8.656 2.774 12.058 1.6736 -1.3313 -0.9113 7210TIP3 H278205 8.724 2.894 11.996 0.7089 -0.7253 -0.8134 7211TIP3 OH278206 5.010 5.764 11.171 0.2843 0.5957 -0.0901 7211TIP3 H178207 4.918 5.771 11.199 -0.4782 0.2443 -2.3408 7211TIP3 H278208 5.030 5.849 11.132 0.5372 0.2807 -0.6601 7212TIP3 OH278209 6.534 7.546 9.396 0.4712 -0.0346 -0.0773 7212TIP3 H178210 6.548 7.457 9.428 -2.6296 -0.5008 0.2989 7212TIP3 H278211 6.451 7.541 9.348 0.5552 2.5153 -0.6081 7213TIP3 OH278212 5.757 2.429 9.914 -0.1702 0.1786 0.3883 7213TIP3 H178213 5.753 2.334 9.918 2.4462 -0.0020 0.2994 7213TIP3 H278214 5.768 2.449 9.821 1.1871 0.4144 0.5804 7214TIP3 OH278215 11.011 0.727 9.055 0.1706 -0.1814 -0.4237 7214TIP3 H178216 11.061 0.808 9.064 -0.0253 -0.2641 2.9083 7214TIP3 H278217 11.076 0.661 9.031 0.8528 0.4942 -0.4841 7215TIP3 OH278218 2.620 4.607 12.529 0.4771 -0.3240 0.3226 7215TIP3 H178219 2.576 4.535 12.485 -0.9318 1.8554 -2.1716 7215TIP3 H278220 2.711 4.579 12.537 0.1757 -2.0231 -1.4219 7216TIP3 OH278221 9.646 1.518 9.894 0.1147 -0.2693 0.2815 7216TIP3 H178222 9.695 1.443 9.927 -0.5634 -0.0278 1.9497 7216TIP3 H278223 9.710 1.567 9.842 1.2203 -0.7522 1.1443 7217TIP3 OH278224 2.625 1.772 0.210 0.5137 0.0654 -0.5790 7217TIP3 H178225 2.634 1.774 0.115 1.5116 -2.6236 -0.6335 7217TIP3 H278226 2.532 1.787 0.226 -0.0063 -1.1763 -2.1378 7218TIP3 OH278227 2.277 4.849 10.718 0.3700 0.2310 -0.0958 7218TIP3 H178228 2.235 4.936 10.719 1.7960 0.9650 -0.8617 7218TIP3 H278229 2.370 4.868 10.707 0.7197 -1.4186 -0.1901 7219TIP3 OH278230 7.058 7.035 10.677 -0.6258 -0.2528 0.3124 7219TIP3 H178231 6.985 7.017 10.737 -0.8537 -0.4862 -0.0320 7219TIP3 H278232 7.045 6.975 10.604 0.0369 -0.4471 0.3492 7220TIP3 OH278233 5.452 9.093 11.999 0.0586 -0.0867 0.0725 7220TIP3 H178234 5.422 9.138 12.078 0.3573 0.8156 -0.3257 7220TIP3 H278235 5.378 9.100 11.938 -0.6643 -1.8610 0.6653 7221TIP3 OH278236 9.553 0.636 0.999 -0.3152 -0.4780 0.2654 7221TIP3 H178237 9.538 0.584 0.920 0.2530 1.0836 -0.9304 7221TIP3 H278238 9.470 0.632 1.046 -0.7814 -1.1611 -0.5740 7222TIP3 OH278239 11.203 1.675 1.802 -0.3005 0.3301 -0.6436 7222TIP3 H178240 11.177 1.663 1.711 2.8305 -0.6276 -1.5390 7222TIP3 H278241 11.236 1.589 1.829 -2.0082 0.3293 1.7650 7223TIP3 OH278242 9.951 0.726 10.428 0.2664 0.0108 0.3997 7223TIP3 H178243 9.963 0.652 10.369 1.3515 -0.2350 0.9244 7223TIP3 H278244 9.985 0.801 10.379 0.5712 -0.0870 0.4619 7224TIP3 OH278245 0.822 11.297 9.445 -0.5294 -0.7808 -0.1108 7224TIP3 H178246 0.805 11.390 9.432 2.6678 -0.1415 -0.4501 7224TIP3 H278247 0.850 11.265 9.360 -1.0248 -1.9687 0.1410 7225TIP3 OH278248 5.228 10.979 9.520 -0.4343 -0.2242 0.5070 7225TIP3 H178249 5.254 10.956 9.609 -1.5563 -2.3399 0.3325 7225TIP3 H278250 5.134 10.962 9.516 -0.5459 0.5557 -0.8705 7226TIP3 OH278251 4.492 10.726 11.012 -0.7087 0.2208 0.3426 7226TIP3 H178252 4.409 10.708 11.057 0.2518 -0.6859 1.8210 7226TIP3 H278253 4.548 10.764 11.080 0.7825 -1.1669 -0.0571 7227TIP3 OH278254 3.283 1.370 12.974 -0.2881 -0.0567 0.1940 7227TIP3 H178255 3.239 1.336 12.897 1.5095 1.3177 -1.5338 7227TIP3 H278256 3.221 1.432 13.012 -0.2656 1.1225 -1.6257 7228TIP3 OH278257 5.698 0.213 12.775 0.0593 0.1859 -0.6053 7228TIP3 H178258 5.610 0.246 12.795 0.5517 0.3523 1.5208 7228TIP3 H278259 5.684 0.128 12.734 -1.1253 -0.8176 1.6929 7229TIP3 OH278260 2.376 5.498 10.620 0.4912 0.1044 -0.2944 7229TIP3 H178261 2.355 5.590 10.637 0.5516 0.5303 -2.2871 7229TIP3 H278262 2.412 5.466 10.703 1.1991 2.0818 0.2287 7230TIP3 OH278263 2.758 1.414 0.465 0.0405 0.1661 -0.6041 7230TIP3 H178264 2.676 1.421 0.416 0.4352 1.6247 -1.1194 7230TIP3 H278265 2.823 1.453 0.407 1.3373 -2.0015 -0.6815 7231TIP3 OH278266 1.613 7.031 3.903 0.0166 -0.3579 -0.0313 7231TIP3 H178267 1.572 7.011 3.818 1.6237 0.7361 -1.1393 7231TIP3 H278268 1.568 7.109 3.934 -0.3709 -0.5791 -0.0432 7232TIP3 OH278269 5.525 10.185 12.351 0.0786 0.5688 0.2633 7232TIP3 H178270 5.550 10.269 12.312 0.5200 0.2907 -0.0744 7232TIP3 H278271 5.450 10.156 12.300 -0.2097 0.8619 0.5227 7233TIP3 OH278272 0.802 8.700 11.079 -0.2188 0.2740 0.2296 7233TIP3 H178273 0.788 8.742 10.994 -1.5867 0.2937 0.4424 7233TIP3 H278274 0.883 8.650 11.068 -0.3628 0.2916 -1.0805 7234TIP3 OH278275 9.847 8.270 11.538 -0.9565 0.4619 0.3540 7234TIP3 H178276 9.775 8.229 11.489 -0.8520 2.2287 -1.4088 7234TIP3 H278277 9.923 8.214 11.521 -1.6383 -0.8174 1.3434 7235TIP3 OH278278 2.430 3.150 3.417 -0.6760 -0.3805 -0.1470 7235TIP3 H178279 2.497 3.180 3.479 -1.8448 0.8563 0.5554 7235TIP3 H278280 2.446 3.056 3.408 -0.5070 -0.6025 2.0781 7236TIP3 OH278281 6.235 8.569 11.451 0.1926 -0.3757 -0.6769 7236TIP3 H178282 6.145 8.595 11.432 0.1191 0.5795 0.8622 7236TIP3 H278283 6.253 8.604 11.538 2.2037 -0.1528 -1.1212 7237TIP3 OH278284 11.489 11.180 8.714 -0.1651 0.2656 -0.2877 7237TIP3 H178285 11.484 11.176 8.618 1.3382 0.0689 -0.3730 7237TIP3 H278286 11.397 11.186 8.742 -0.7041 -0.9278 -1.6745 7238TIP3 OH278287 2.874 8.070 11.466 -0.0605 -0.3193 0.4110 7238TIP3 H178288 2.854 8.164 11.471 -2.3927 -0.7905 2.1676 7238TIP3 H278289 2.848 8.044 11.378 -0.1295 0.5356 0.1710 7239TIP3 OH278290 0.837 8.724 9.807 -0.5195 -0.0015 -0.3655 7239TIP3 H178291 0.889 8.799 9.778 0.1606 -0.6538 -0.8971 7239TIP3 H278292 0.895 8.649 9.793 -1.4274 -0.6959 -0.4697 7240TIP3 OH278293 9.618 10.020 9.255 0.5053 -0.7927 -0.2558 7240TIP3 H178294 9.551 10.018 9.187 0.7470 -1.7052 -0.4778 7240TIP3 H278295 9.570 10.040 9.336 -0.0333 -1.3649 -0.4253 7241TIP3 OH278296 2.758 7.541 0.381 0.0265 0.5148 0.4828 7241TIP3 H178297 2.743 7.610 0.446 0.4137 1.5106 -0.4545 7241TIP3 H278298 2.682 7.546 0.324 1.0969 1.7355 -0.9205 7242TIP3 OH278299 10.078 9.648 11.101 -0.0121 0.2591 -0.2560 7242TIP3 H178300 10.151 9.608 11.147 -0.2926 0.3530 0.2788 7242TIP3 H278301 10.061 9.590 11.026 0.8016 0.4055 -0.5591 7243TIP3 OH278302 3.655 10.483 13.311 0.6758 0.0133 -0.1866 7243TIP3 H178303 3.649 10.480 13.215 0.3364 -0.3727 -0.1559 7243TIP3 H278304 3.566 10.506 13.339 0.6246 -0.4840 0.0613 7244TIP3 OH278305 10.441 2.529 0.044 -0.1190 -0.8056 0.5647 7244TIP3 H178306 10.360 2.577 0.061 0.8192 0.9052 0.4132 7244TIP3 H278307 10.425 2.484 -0.039 -1.0322 -0.7685 0.7078 7245TIP3 OH278308 7.575 5.880 9.163 0.0608 0.2406 0.3385 7245TIP3 H178309 7.634 5.888 9.238 2.0703 0.4096 -1.1767 7245TIP3 H278310 7.626 5.835 9.096 -1.3398 0.8929 -1.2678 7246TIP3 OH278311 5.493 9.124 13.429 -0.1560 0.7727 -0.3882 7246TIP3 H178312 5.481 9.219 13.432 2.1078 1.0850 1.5891 7246TIP3 H278313 5.585 9.112 13.407 0.0971 -0.8899 1.3169 7247TIP3 OH278314 6.818 1.762 10.892 -0.1154 0.0347 0.3995 7247TIP3 H178315 6.783 1.815 10.963 -1.6290 -1.1176 0.5696 7247TIP3 H278316 6.841 1.679 10.933 0.1757 -0.2038 -0.2277 7248TIP3 OH278317 8.171 10.744 8.815 -0.9432 0.2975 -0.0978 7248TIP3 H178318 8.214 10.774 8.896 1.1695 -1.4431 -0.4848 7248TIP3 H278319 8.194 10.811 8.750 1.9609 -0.8588 -0.4524 7249TIP3 OH278320 9.462 9.590 11.131 0.3738 0.2898 -1.0046 7249TIP3 H178321 9.378 9.563 11.167 0.1764 2.0544 -0.0401 7249TIP3 H278322 9.526 9.570 11.199 0.3881 1.1207 -0.7646 7250TIP3 OH278323 6.641 6.582 10.555 -0.4473 0.3822 0.2110 7250TIP3 H178324 6.601 6.600 10.640 0.3922 1.5390 0.3916 7250TIP3 H278325 6.606 6.498 10.529 -0.8146 0.0629 1.6595 7251TIP3 OH278326 6.378 1.661 4.109 0.0339 -0.1471 -0.4374 7251TIP3 H178327 6.331 1.704 4.038 -0.7428 -0.3924 -0.0767 7251TIP3 H278328 6.470 1.662 4.081 -0.4457 -1.8944 -2.3324 7252TIP3 OH278329 4.000 3.327 10.807 -0.0932 0.0854 0.7085 7252TIP3 H178330 4.020 3.400 10.865 -1.7359 0.2672 1.0953 7252TIP3 H278331 3.907 3.336 10.788 0.4214 0.1725 -2.1911 7253TIP3 OH278332 5.929 9.486 11.312 0.0264 -0.0817 0.6760 7253TIP3 H178333 5.953 9.486 11.219 1.6740 3.6499 0.9039 7253TIP3 H278334 6.011 9.468 11.358 -0.2712 0.4399 1.4214 7254TIP3 OH278335 5.745 4.814 9.602 -0.2420 0.1256 -0.7981 7254TIP3 H178336 5.681 4.774 9.661 0.1385 0.3672 -0.2030 7254TIP3 H278337 5.721 4.906 9.599 -0.6022 0.0151 -1.4863 7255TIP3 OH278338 3.715 6.991 9.813 0.1918 -0.3136 0.4094 7255TIP3 H178339 3.772 7.053 9.860 0.0245 -0.9424 1.4828 7255TIP3 H278340 3.775 6.925 9.778 0.2486 -0.2757 0.4351 7256TIP3 OH278341 7.121 3.859 11.681 -0.3764 0.2365 0.0949 7256TIP3 H178342 7.129 3.826 11.771 1.5481 -1.4847 -0.6511 7256TIP3 H278343 7.196 3.918 11.671 -1.0896 1.1248 -0.1310 7257TIP3 OH278344 7.773 2.331 10.652 0.1161 0.3770 -0.6836 7257TIP3 H178345 7.786 2.422 10.625 -0.1620 0.9124 0.8766 7257TIP3 H278346 7.753 2.285 10.571 1.6707 1.4163 -1.7337 7258TIP3 OH278347 1.898 3.854 0.549 0.6354 0.0446 0.2925 7258TIP3 H178348 1.856 3.940 0.551 0.2602 -0.1461 0.5920 7258TIP3 H278349 1.924 3.838 0.640 0.8964 -0.0644 0.1990 7259TIP3 OH278350 5.763 10.034 11.494 0.9562 -0.0794 0.1672 7259TIP3 H178351 5.772 9.950 11.449 2.2096 -0.5760 1.2816 7259TIP3 H278352 5.771 10.012 11.587 2.3014 1.3844 0.4438 7260TIP3 OH278353 8.674 2.226 12.761 -0.1827 -0.2296 -0.1870 7260TIP3 H178354 8.723 2.148 12.786 -1.1822 -0.8896 -0.2472 7260TIP3 H278355 8.671 2.224 12.666 -0.1622 -0.0756 -0.1923 7261TIP3 OH278356 7.584 0.983 9.178 0.1213 0.2850 0.3062 7261TIP3 H178357 7.629 0.956 9.098 0.7249 0.8815 0.4326 7261TIP3 H278358 7.613 0.919 9.244 -1.6376 -1.2025 -0.2743 7262TIP3 OH278359 8.920 10.974 9.746 0.2123 0.0988 0.0988 7262TIP3 H178360 8.973 10.909 9.791 2.4198 1.9847 0.4274 7262TIP3 H278361 8.829 10.951 9.768 0.8236 -3.1780 -0.3715 7263TIP3 OH278362 2.455 6.198 11.816 -0.2578 0.0403 -0.4353 7263TIP3 H178363 2.372 6.205 11.769 0.2972 0.6700 -1.3414 7263TIP3 H278364 2.479 6.289 11.835 -1.2019 -0.1964 2.4338 7264TIP3 OH278365 3.622 1.140 13.175 0.1483 -0.4762 -0.2093 7264TIP3 H178366 3.666 1.073 13.123 -0.9117 -0.9183 -0.5678 7264TIP3 H278367 3.644 1.119 13.266 0.4535 -0.8439 -0.3672 7265TIP3 OH278368 3.448 9.786 13.006 -0.7941 -0.1604 -0.2889 7265TIP3 H178369 3.405 9.868 13.030 1.3990 1.1144 -0.4566 7265TIP3 H278370 3.471 9.798 12.914 1.3754 -0.0707 0.2323 7266TIP3 OH278371 1.820 2.114 12.266 0.1478 0.2974 0.2552 7266TIP3 H178372 1.850 2.168 12.194 -0.9959 0.2740 -0.2564 7266TIP3 H278373 1.812 2.174 12.340 0.8171 0.4238 0.2293 7267TIP3 OH278374 4.870 10.483 8.943 -0.2262 -0.4890 0.5211 7267TIP3 H178375 4.800 10.546 8.930 0.5089 1.0705 3.2839 7267TIP3 H278376 4.826 10.401 8.966 -1.1510 -0.1522 -0.0322 7268TIP3 OH278377 0.366 10.274 9.023 -0.1265 -0.1348 0.2822 7268TIP3 H178378 0.414 10.195 8.998 -0.7236 -0.3845 -0.1163 7268TIP3 H278379 0.400 10.343 8.967 1.2497 0.1836 1.4448 7269TIP3 OH278380 5.263 1.499 2.098 -0.2834 0.2823 0.5019 7269TIP3 H178381 5.182 1.523 2.053 -0.9232 0.5490 1.7628 7269TIP3 H278382 5.241 1.502 2.191 0.9664 -0.4078 0.8441 7270TIP3 OH278383 4.451 1.030 0.195 0.0888 0.0885 -0.7319 7270TIP3 H178384 4.497 0.965 0.248 0.9576 0.6151 -0.8142 7270TIP3 H278385 4.361 0.998 0.190 -0.2785 0.5238 1.8879 7271TIP3 OH278386 8.537 8.035 8.086 -0.3502 0.2661 0.0648 7271TIP3 H178387 8.518 7.942 8.087 -2.3132 0.5717 -1.5119 7271TIP3 H278388 8.610 8.044 8.024 0.8971 -0.3312 1.4032 7272TIP3 OH278389 7.483 11.069 9.184 0.4069 -0.4899 -0.9242 7272TIP3 H178390 7.523 11.150 9.214 -0.8630 0.0402 -0.6195 7272TIP3 H278391 7.468 11.083 9.091 0.3722 -0.4534 -0.9130 7273TIP3 OH278392 3.863 1.279 0.781 0.4195 -0.2480 0.6547 7273TIP3 H178393 3.927 1.228 0.829 0.1120 0.4542 1.8534 7273TIP3 H278394 3.824 1.217 0.719 0.3302 -1.3725 1.7933 7274TIP3 OH278395 6.191 7.879 9.641 -0.2078 -0.1818 0.0237 7274TIP3 H178396 6.188 7.968 9.607 -2.5391 -0.5199 -0.8499 7274TIP3 H278397 6.162 7.886 9.732 -0.1664 -0.0042 0.0218 7275TIP3 OH278398 5.329 8.023 11.143 -0.0591 0.7635 -0.3519 7275TIP3 H178399 5.383 7.999 11.067 -1.5850 -0.2451 -1.1700 7275TIP3 H278400 5.338 7.949 11.202 1.0254 1.4939 0.4425 7276TIP3 OH278401 9.491 0.558 13.163 0.8653 -0.5486 -0.1216 7276TIP3 H178402 9.529 0.633 13.209 0.0679 -0.5514 0.5734 7276TIP3 H278403 9.396 0.570 13.170 0.6734 -2.4150 1.4119 7277TIP3 OH278404 5.410 10.793 9.376 0.0626 -0.7021 -1.0645 7277TIP3 H178405 5.332 10.829 9.418 -0.8838 -2.7404 -0.9778 7277TIP3 H278406 5.439 10.723 9.434 1.5544 -0.4639 -1.4633 7278TIP3 OH278407 4.744 10.980 12.671 0.0716 -0.2796 -0.1325 7278TIP3 H178408 4.821 10.972 12.615 0.7775 -0.6929 0.8753 7278TIP3 H278409 4.690 10.904 12.650 0.3632 -0.4691 -0.1945 7279TIP3 OH278410 2.562 0.723 1.093 -0.2588 -0.6757 -0.1092 7279TIP3 H178411 2.491 0.662 1.072 0.1638 -0.8648 -1.0722 7279TIP3 H278412 2.568 0.779 1.015 0.7523 -0.7749 -0.1099 7280TIP3 OH278413 6.557 0.304 10.866 0.0413 -0.0295 -0.0663 7280TIP3 H178414 6.559 0.389 10.823 -0.2304 0.2195 0.4090 7280TIP3 H278415 6.474 0.265 10.839 -0.1966 0.1875 0.3371 7281TIP3 OH278416 3.625 10.871 8.411 0.1789 0.0192 -0.2172 7281TIP3 H178417 3.665 10.886 8.326 -0.2731 1.3831 -0.2165 7281TIP3 H278418 3.544 10.922 8.408 -0.1322 -0.3981 0.8128 7282TIP3 OH278419 11.224 8.586 9.529 0.1661 0.6210 0.6229 7282TIP3 H178420 11.316 8.566 9.544 0.1319 -0.8839 -0.8797 7282TIP3 H278421 11.207 8.555 9.440 -1.7811 0.8910 0.8612 7283TIP3 OH278422 5.043 9.300 8.704 0.2020 0.0507 -0.0976 7283TIP3 H178423 4.993 9.352 8.767 0.1130 0.3625 -0.4221 7283TIP3 H278424 4.983 9.231 8.678 -1.1453 1.9752 -2.5809 7284TIP3 OH278425 5.557 11.097 13.271 0.1845 -0.2866 0.2595 7284TIP3 H178426 5.586 11.011 13.243 1.4869 -0.2295 1.3378 7284TIP3 H278427 5.605 11.159 13.216 0.1422 -0.2226 0.2931 7285TIP3 OH278428 4.335 8.642 10.718 -0.2576 -0.1824 -0.3448 7285TIP3 H178429 4.331 8.736 10.701 0.2527 -0.4541 -2.1268 7285TIP3 H278430 4.244 8.612 10.708 -0.1840 -0.1079 -1.2930 7286TIP3 OH278431 9.440 5.094 0.519 0.0433 -0.0858 -0.2005 7286TIP3 H178432 9.521 5.047 0.499 0.4505 -0.4023 1.9784 7286TIP3 H278433 9.464 5.158 0.585 -1.4156 -0.0055 0.3084 7287TIP3 OH278434 6.639 7.489 9.952 1.2860 0.4781 0.0841 7287TIP3 H178435 6.649 7.490 9.857 -0.4909 -0.0912 -0.1429 7287TIP3 H278436 6.556 7.534 9.968 1.2653 0.0342 1.3253 7288TIP3 OH278437 0.608 8.396 12.646 -0.5527 -0.4416 -0.0490 7288TIP3 H178438 0.692 8.397 12.690 -0.4672 0.2573 -0.2226 7288TIP3 H278439 0.585 8.303 12.641 1.1238 -0.8264 -1.7292 7289TIP3 OH278440 2.698 7.903 8.582 -1.0856 0.6031 -0.3300 7289TIP3 H178441 2.748 7.946 8.513 -0.1436 -1.1649 -0.8041 7289TIP3 H278442 2.721 7.951 8.662 0.2584 0.7023 -0.7656 7290TIP3 OH278443 6.300 3.957 11.497 0.4027 0.5237 0.9546 7290TIP3 H178444 6.218 4.005 11.482 0.2161 0.0258 0.3411 7290TIP3 H278445 6.359 3.989 11.429 -0.1757 -1.1325 -0.3703 7291TIP3 OH278446 7.374 6.668 10.440 -0.4269 0.1500 -0.2981 7291TIP3 H178447 7.466 6.675 10.465 -0.1436 1.3460 -1.5281 7291TIP3 H278448 7.376 6.655 10.345 -1.5155 -0.3516 -0.2667 7292TIP3 OH278449 9.625 0.514 10.289 -0.4543 -0.0109 0.3635 7292TIP3 H178450 9.699 0.471 10.248 0.6651 -0.0629 2.3062 7292TIP3 H278451 9.631 0.489 10.382 -0.6389 2.9993 1.3067 7293TIP3 OH278452 6.229 2.470 10.584 -0.0523 -1.0160 0.1997 7293TIP3 H178453 6.289 2.401 10.613 0.0284 -1.3638 -0.7695 7293TIP3 H278454 6.186 2.434 10.507 -0.0858 -0.0260 -0.2586 7294TIP3 OH278455 2.750 11.184 11.555 0.2298 -0.2631 -0.0570 7294TIP3 H178456 2.661 11.207 11.582 -0.1625 -0.8266 -0.8206 7294TIP3 H278457 2.807 11.228 11.619 -0.6487 -1.9886 2.0514 7295TIP3 OH278458 9.376 7.668 12.875 -0.0860 0.0024 0.1050 7295TIP3 H178459 9.338 7.756 12.885 0.1038 0.2249 -0.9420 7295TIP3 H278460 9.366 7.627 12.961 0.9543 1.4988 1.0020 7296TIP3 OH278461 4.863 5.105 0.608 0.2489 0.2018 -0.4602 7296TIP3 H178462 4.797 5.120 0.675 0.9407 -0.1419 0.3215 7296TIP3 H278463 4.834 5.025 0.563 0.4528 -0.2965 0.2858 7297TIP3 OH278464 11.283 4.775 9.961 0.2099 0.3737 0.1847 7297TIP3 H178465 11.297 4.850 10.019 -0.6196 0.4732 0.2600 7297TIP3 H278466 11.361 4.720 9.975 1.3394 1.6971 -0.6401 7298TIP3 OH278467 6.933 1.012 9.441 -0.1645 0.4231 0.1976 7298TIP3 H178468 6.938 0.925 9.481 -0.6180 0.7220 0.9439 7298TIP3 H278469 7.024 1.037 9.427 -0.0408 -0.5732 -0.9569 7299TIP3 OH278470 5.489 1.271 11.730 -0.5671 -0.5283 -0.1298 7299TIP3 H178471 5.536 1.315 11.800 -2.6840 0.7024 0.6079 7299TIP3 H278472 5.496 1.178 11.751 0.7823 -0.3282 0.3910 7300TIP3 OH278473 3.231 5.412 0.905 -0.3781 -0.0422 0.3852 7300TIP3 H178474 3.250 5.386 0.815 1.2485 -1.9523 1.1906 7300TIP3 H278475 3.267 5.501 0.912 0.9222 -0.4777 -0.4414 7301TIP3 OH278476 2.415 2.610 13.391 0.4430 -0.2921 0.2116 7301TIP3 H178477 2.327 2.610 13.429 -0.0071 0.0661 -0.8065 7301TIP3 H278478 2.410 2.548 13.319 1.6371 -1.9080 1.4562 7302TIP3 OH278479 3.041 0.118 13.107 -0.1079 0.3315 -0.1879 7302TIP3 H178480 3.048 0.208 13.075 1.3925 0.7239 1.1529 7302TIP3 H278481 3.131 0.090 13.119 -0.5506 -0.1669 2.5595 7303TIP3 OH278482 0.991 9.580 11.152 0.1275 0.3272 -0.3103 7303TIP3 H178483 0.971 9.492 11.185 3.2406 -0.1297 0.6835 7303TIP3 H278484 1.000 9.569 11.057 3.0813 -1.1253 0.0380 7304TIP3 OH278485 11.357 4.760 12.036 0.2118 0.3178 0.5061 7304TIP3 H178486 11.262 4.759 12.020 0.1301 1.3239 0.8421 7304TIP3 H278487 11.385 4.845 12.003 1.2545 -0.5228 -0.9090 7305TIP3 OH278488 9.993 11.038 0.459 -0.0429 0.2203 -0.1419 7305TIP3 H178489 10.049 11.116 0.449 0.8512 -0.3728 0.1140 7305TIP3 H278490 9.909 11.072 0.488 -0.8514 1.4818 -3.5094 7306TIP3 OH278491 3.986 2.778 1.149 0.2072 -0.5341 -0.5021 7306TIP3 H178492 4.008 2.865 1.114 -0.7612 -0.5137 -1.1243 7306TIP3 H278493 3.928 2.797 1.223 1.9237 -0.5926 0.8993 7307TIP3 OH278494 5.171 0.043 9.262 0.0717 -0.0943 -0.2747 7307TIP3 H178495 5.116 -0.027 9.296 0.2395 -0.3903 -0.6033 7307TIP3 H278496 5.261 0.013 9.280 0.1328 0.4022 0.2967 7308TIP3 OH278497 3.906 3.352 13.321 0.0214 0.6214 -0.5651 7308TIP3 H178498 3.991 3.333 13.283 -0.4169 0.7665 -1.6514 7308TIP3 H278499 3.924 3.415 13.391 1.4630 -3.0920 2.7998 7309TIP3 OH278500 0.890 7.176 10.541 0.0233 -0.4404 0.0071 7309TIP3 H178501 0.911 7.101 10.596 1.2443 0.7960 1.2915 7309TIP3 H278502 0.965 7.234 10.550 0.3823 -0.2385 -3.1435 7310TIP3 OH278503 6.809 9.797 12.493 0.4527 -0.0563 0.0663 7310TIP3 H178504 6.744 9.744 12.446 0.8733 -1.0593 0.5836 7310TIP3 H278505 6.831 9.867 12.432 0.9389 -1.2902 -1.2335 7311TIP3 OH278506 4.928 7.499 9.150 -0.8926 -0.0875 0.4828 7311TIP3 H178507 4.944 7.423 9.094 -0.2074 -0.1287 0.7256 7311TIP3 H278508 4.932 7.465 9.239 -1.8155 0.0115 0.5677 7312TIP3 OH278509 6.168 1.519 9.479 0.1666 -0.4774 0.4779 7312TIP3 H178510 6.165 1.529 9.384 -1.2495 0.1509 0.5713 7312TIP3 H278511 6.247 1.568 9.504 -0.0202 0.2485 -0.2805 7313TIP3 OH278512 4.105 11.411 2.367 0.8686 0.2186 0.1947 7313TIP3 H178513 4.102 11.328 2.415 0.0147 0.5719 0.7763 7313TIP3 H278514 4.181 11.402 2.309 1.0543 -0.7909 0.5656 7314TIP3 OH278515 1.468 10.421 9.614 -0.1314 -0.5039 -0.1010 7314TIP3 H178516 1.423 10.409 9.698 1.6339 1.3707 1.2103 7314TIP3 H278517 1.440 10.346 9.561 -1.3177 -1.7649 2.1544 7315TIP3 OH278518 2.915 1.620 1.019 0.1470 0.3361 0.6486 7315TIP3 H178519 2.988 1.628 0.958 2.0799 1.0000 2.8928 7315TIP3 H278520 2.949 1.565 1.090 -1.5143 0.7351 1.8071 7316TIP3 OH278521 4.139 6.224 9.221 -0.3241 -0.1716 -0.2830 7316TIP3 H178522 4.149 6.129 9.218 -0.9814 -0.5086 3.4941 7316TIP3 H278523 4.052 6.241 9.185 -0.2570 -0.9864 -0.8427 7317TIP3 OH278524 1.949 10.684 13.225 0.2968 0.8543 -0.2154 7317TIP3 H178525 1.889 10.626 13.178 1.5922 0.5382 -1.5580 7317TIP3 H278526 2.020 10.627 13.253 0.0668 1.2476 1.2593 7318TIP3 OH278527 1.810 9.416 9.446 -0.5434 0.0216 0.4038 7318TIP3 H178528 1.793 9.376 9.361 -0.0466 -0.4098 0.5027 7318TIP3 H278529 1.905 9.431 9.447 -0.6109 0.4497 0.6970 7319TIP3 OH278530 10.034 6.896 11.568 -0.2125 -0.1380 0.1818 7319TIP3 H178531 10.124 6.873 11.546 0.3095 0.2337 1.7468 7319TIP3 H278532 10.036 6.909 11.663 -1.9138 -0.0863 0.2381 7320TIP3 OH278533 5.668 11.494 9.357 -0.0303 0.2676 0.1564 7320TIP3 H178534 5.704 11.427 9.298 0.3687 0.1627 0.5101 7320TIP3 H278535 5.715 11.480 9.440 -0.4899 0.4979 0.4576 7321TIP3 OH278536 1.601 11.550 10.333 0.0228 0.2317 -0.0152 7321TIP3 H178537 1.676 11.605 10.356 0.0503 -0.5417 1.8960 7321TIP3 H278538 1.628 11.505 10.253 0.6831 1.6407 -0.6251 7322TIP3 OH278539 7.446 3.303 9.758 -0.1066 0.9331 0.3338 7322TIP3 H178540 7.380 3.276 9.694 2.3148 -0.4403 -1.7803 7322TIP3 H278541 7.432 3.243 9.832 0.2849 -1.0893 -1.1247 7323TIP3 OH278542 5.780 3.452 1.739 0.6781 0.8168 -0.3334 7323TIP3 H178543 5.859 3.417 1.779 0.7660 -0.1259 -1.2929 7323TIP3 H278544 5.811 3.519 1.678 0.4886 2.9787 1.7793 7324TIP3 OH278545 10.087 6.311 13.200 -0.1935 -0.7290 -0.2889 7324TIP3 H178546 10.144 6.238 13.176 -0.6249 -0.9511 -0.6606 7324TIP3 H278547 10.042 6.281 13.279 -0.9734 -1.2117 -0.8933 7325TIP3 OH278548 5.467 0.191 10.645 -0.0457 -0.0108 0.5782 7325TIP3 H178549 5.405 0.201 10.717 -0.2023 0.0061 0.4416 7325TIP3 H278550 5.412 0.192 10.566 -0.0754 -1.8286 0.5298 7326TIP3 OH278551 4.599 3.742 11.148 0.2409 0.3737 -0.1340 7326TIP3 H178552 4.593 3.670 11.210 -0.0352 -0.3778 -1.0122 7326TIP3 H278553 4.673 3.720 11.092 -0.6630 0.0829 -1.2446 7327TIP3 OH278554 2.809 7.537 9.019 0.0293 -0.6775 0.0298 7327TIP3 H178555 2.776 7.576 9.099 -1.8262 -3.2317 0.6440 7327TIP3 H278556 2.780 7.596 8.949 1.1439 1.2475 1.1013 7328TIP3 OH278557 2.638 5.058 12.496 0.0335 0.0222 0.1128 7328TIP3 H178558 2.559 5.011 12.468 -0.7962 1.3773 0.0571 7328TIP3 H278559 2.682 5.082 12.415 0.3007 -0.3994 0.1321 7329TIP3 OH278560 10.625 7.672 11.275 -0.2425 -0.2882 0.3822 7329TIP3 H178561 10.606 7.645 11.185 0.9133 -2.7063 0.8131 7329TIP3 H278562 10.717 7.699 11.274 -0.2703 -0.1584 0.8160 7330TIP3 OH278563 1.390 8.833 8.850 0.0157 -0.1376 -0.2459 7330TIP3 H178564 1.447 8.909 8.852 -1.7316 1.2339 1.0579 7330TIP3 H278565 1.394 8.802 8.760 2.4749 0.0915 -0.2864 7331TIP3 OH278566 10.363 11.497 13.569 -0.0983 0.4382 0.2830 7331TIP3 H178567 10.438 11.450 13.532 -0.9312 -1.4232 0.8832 7331TIP3 H278568 10.360 11.579 13.520 2.7173 0.8834 0.6761 7332TIP3 OH278569 9.909 5.964 10.767 0.2589 -0.2672 0.3875 7332TIP3 H178570 9.991 6.010 10.784 0.2337 -0.7373 1.9434 7332TIP3 H278571 9.908 5.950 10.673 2.0164 -0.3474 0.3622 7333TIP3 OH278572 3.385 9.805 9.822 0.2082 -0.1019 -0.5012 7333TIP3 H178573 3.405 9.771 9.734 2.5996 -1.2617 0.4105 7333TIP3 H278574 3.380 9.900 9.810 0.5846 -0.2339 -1.8745 7334TIP3 OH278575 2.476 3.280 0.321 0.0399 -0.3304 -0.3624 7334TIP3 H178576 2.451 3.256 0.410 0.1784 -2.1683 -0.7754 7334TIP3 H278577 2.526 3.361 0.332 -0.5866 -0.0978 1.1333 7335TIP3 OH278578 6.392 4.338 1.240 -0.0475 -0.9230 0.0061 7335TIP3 H178579 6.422 4.371 1.325 0.5586 -1.3642 -0.0308 7335TIP3 H278580 6.344 4.258 1.261 0.6156 -1.3539 -0.1167 7336TIP3 OH278581 1.401 3.593 11.785 -0.3636 0.4506 -0.4631 7336TIP3 H178582 1.393 3.659 11.854 0.1944 0.0007 0.0387 7336TIP3 H278583 1.478 3.621 11.734 0.1390 -0.0446 0.0141 7337TIP3 OH278584 9.532 8.587 1.042 -0.1247 -0.1122 0.2957 7337TIP3 H178585 9.584 8.562 1.118 -1.5554 -2.1929 0.6705 7337TIP3 H278586 9.581 8.554 0.967 0.4180 0.3936 0.4181 7338TIP3 OH278587 10.165 5.758 10.556 0.3177 -0.2486 0.7308 7338TIP3 H178588 10.140 5.778 10.646 -1.0930 0.1593 0.2811 7338TIP3 H278589 10.235 5.821 10.536 -2.6534 3.1859 0.0183 7339TIP3 OH278590 2.334 10.031 2.420 0.1584 -0.6091 0.4761 7339TIP3 H178591 2.318 10.009 2.329 2.6304 -0.9356 0.0589 7339TIP3 H278592 2.425 10.059 2.423 0.4855 -1.6407 3.0233 7340TIP3 OH278593 9.775 5.843 13.494 0.3171 -0.5067 -0.1249 7340TIP3 H178594 9.773 5.938 13.483 1.2841 -0.6014 -1.2723 7340TIP3 H278595 9.795 5.830 13.587 -0.0862 0.3963 0.0988 7341TIP3 OH278596 8.774 8.793 12.285 0.2129 -0.4561 0.1999 7341TIP3 H178597 8.840 8.861 12.273 -0.2862 -0.0515 -0.2755 7341TIP3 H278598 8.739 8.777 12.198 1.3911 -2.4360 0.0170 7342TIP3 OH278599 5.529 11.563 11.769 -0.1105 -0.3482 -0.2486 7342TIP3 H178600 5.559 11.618 11.841 -1.5798 -0.2179 0.2980 7342TIP3 H278601 5.551 11.612 11.690 1.0854 -0.2709 0.1172 7343TIP3 OH278602 7.760 1.699 10.586 -0.0829 0.1279 -0.5115 7343TIP3 H178603 7.736 1.665 10.500 0.4818 0.2406 -0.7178 7343TIP3 H278604 7.714 1.643 10.648 -1.1908 0.5875 -0.9000 7344TIP3 OH278605 8.552 6.127 8.650 -0.2482 0.2872 -0.8228 7344TIP3 H178606 8.538 6.116 8.556 1.9270 0.4826 -1.2398 7344TIP3 H278607 8.612 6.201 8.656 -0.4010 0.3084 0.7343 7345TIP3 OH278608 9.102 5.401 1.923 -0.7994 -0.3008 -0.4332 7345TIP3 H178609 9.080 5.440 2.007 0.0126 0.1028 -0.3986 7345TIP3 H278610 9.127 5.476 1.868 -1.0490 -0.5884 -0.9459 7346TIP3 OH278611 11.131 2.429 11.199 -0.0684 -0.3706 -0.3059 7346TIP3 H178612 11.039 2.449 11.218 -0.8476 -0.5657 -3.3514 7346TIP3 H278613 11.149 2.349 11.248 -1.6903 -0.6368 -0.0966 7347TIP3 OH278614 3.750 7.373 9.779 -0.2363 0.3062 0.4303 7347TIP3 H178615 3.805 7.305 9.741 -1.0299 -1.2052 1.8554 7347TIP3 H278616 3.662 7.336 9.777 -1.2851 2.5774 -1.6310 7348TIP3 OH278617 7.576 7.289 12.825 -0.1457 0.2497 -0.7839 7348TIP3 H178618 7.643 7.333 12.773 0.0565 0.6188 -0.2211 7348TIP3 H278619 7.590 7.320 12.914 -0.2894 -0.6129 -0.4474 7349TIP3 OH278620 2.689 3.698 9.078 0.2734 0.3713 0.8864 7349TIP3 H178621 2.777 3.702 9.041 -0.5622 0.3273 -1.2408 7349TIP3 H278622 2.663 3.790 9.088 1.1695 0.4384 3.2317 7350TIP3 OH278623 4.453 8.978 11.003 0.1753 -0.1129 0.1866 7350TIP3 H178624 4.535 9.026 11.013 1.3321 -2.1653 1.4770 7350TIP3 H278625 4.481 8.889 10.980 -1.8262 -0.3682 -1.6267 7351TIP3 OH278626 10.291 4.207 11.220 0.3999 -0.1874 0.1712 7351TIP3 H178627 10.378 4.213 11.183 0.2036 -1.3733 -0.5167 7351TIP3 H278628 10.236 4.259 11.161 0.5983 0.4742 0.5489 7352TIP3 OH278629 3.786 8.750 9.815 -0.5420 -0.4169 -0.5937 7352TIP3 H178630 3.721 8.754 9.745 1.0678 0.3794 -2.1168 7352TIP3 H278631 3.817 8.660 9.814 -0.3408 -0.3464 -1.1099 7353TIP3 OH278632 1.347 2.742 13.366 -0.1600 -0.1528 -0.2645 7353TIP3 H178633 1.356 2.659 13.319 1.7847 0.6859 -1.5078 7353TIP3 H278634 1.327 2.806 13.297 -1.6025 0.4559 0.6743 7354TIP3 OH278635 4.813 8.340 4.766 0.0359 -0.6832 -0.4159 7354TIP3 H178636 4.796 8.347 4.860 1.3249 1.1778 -0.2786 7354TIP3 H278637 4.749 8.399 4.726 0.5146 -0.2606 -0.5683 7355TIP3 OH278638 2.272 5.133 10.855 -0.2544 0.1837 0.3406 7355TIP3 H178639 2.207 5.129 10.785 -0.5219 0.6182 0.5633 7355TIP3 H278640 2.346 5.180 10.815 0.1963 -0.8698 -0.1177 7356TIP3 OH278641 7.353 6.464 11.101 -0.1979 0.3566 0.2486 7356TIP3 H178642 7.275 6.518 11.111 -0.9317 -0.2740 -1.5803 7356TIP3 H278643 7.386 6.452 11.190 -2.0707 0.8009 1.0435 7357TIP3 OH278644 3.614 0.917 11.275 0.0399 0.1997 -0.2310 7357TIP3 H178645 3.548 0.985 11.266 -0.7262 -0.5827 -0.5824 7357TIP3 H278646 3.644 0.899 11.186 0.1324 -0.0278 -0.1563 7358TIP3 OH278647 8.148 5.696 9.497 0.4337 -0.1497 0.2283 7358TIP3 H178648 8.098 5.658 9.425 1.2102 -1.3277 0.2764 7358TIP3 H278649 8.082 5.728 9.558 -0.3203 2.9921 -1.9479 7359TIP3 OH278650 5.699 5.129 10.657 -0.1471 0.1909 -0.5177 7359TIP3 H178651 5.609 5.100 10.669 -0.5331 1.3759 -0.4846 7359TIP3 H278652 5.699 5.220 10.685 1.3114 -0.1079 0.5584 7360TIP3 OH278653 0.915 0.931 12.904 -0.4351 0.2980 -0.9434 7360TIP3 H178654 0.898 0.872 12.830 0.2334 -0.3054 -0.6214 7360TIP3 H278655 0.864 0.894 12.976 -0.3461 0.3466 -0.8557 7361TIP3 OH278656 4.051 8.362 12.562 0.1803 -0.0551 0.7457 7361TIP3 H178657 4.054 8.423 12.488 -0.4639 0.7475 1.3688 7361TIP3 H278658 3.998 8.406 12.628 -1.6584 -1.9315 0.6476 7362TIP3 OH278659 6.025 3.793 12.259 -0.5880 -0.1283 -0.0182 7362TIP3 H178660 6.049 3.877 12.300 0.5720 -2.1077 3.8553 7362TIP3 H278661 6.073 3.792 12.176 3.4412 1.0794 2.0348 7363TIP3 OH278662 4.136 6.944 10.168 -0.6684 -0.2564 -0.2898 7363TIP3 H178663 4.152 6.863 10.216 1.1358 1.7595 2.8641 7363TIP3 H278664 4.153 6.921 10.076 0.4205 -3.2699 0.5377 7364TIP3 OH278665 4.646 8.207 11.814 -0.3268 0.5514 0.1658 7364TIP3 H178666 4.692 8.265 11.875 0.2935 0.5346 -0.2708 7364TIP3 H278667 4.715 8.151 11.778 -0.7313 0.3575 -0.3180 7365TIP3 OH278668 10.366 10.459 11.084 -0.0966 0.1512 -0.0020 7365TIP3 H178669 10.434 10.403 11.047 0.1900 0.1138 0.5679 7365TIP3 H278670 10.288 10.404 11.086 -1.0679 1.1301 -3.6398 7366TIP3 OH278671 3.248 10.042 10.780 -0.0632 -0.1016 0.0528 7366TIP3 H178672 3.302 10.083 10.848 0.7946 1.4453 -1.4913 7366TIP3 H278673 3.311 10.014 10.713 -1.0382 0.4313 -1.1341 7367TIP3 OH278674 5.070 9.824 9.307 -0.3099 -0.7337 -0.3594 7367TIP3 H178675 5.148 9.858 9.350 -0.4825 -0.4186 -0.2959 7367TIP3 H278676 5.090 9.732 9.290 -1.4003 -1.8185 3.2636 7368TIP3 OH278677 6.281 1.618 11.268 0.0706 0.5179 -0.7676 7368TIP3 H178678 6.286 1.698 11.216 -0.4679 1.2316 0.2326 7368TIP3 H278679 6.200 1.575 11.241 -1.0918 1.7440 0.6209 7369TIP3 OH278680 9.977 7.961 9.267 0.1574 0.4636 -0.0525 7369TIP3 H178681 9.900 8.000 9.227 -1.9086 -3.2989 -0.2228 7369TIP3 H278682 10.026 7.924 9.194 0.7703 0.6166 0.2730 7370TIP3 OH278683 5.047 0.081 8.508 0.1332 -0.4888 -0.0268 7370TIP3 H178684 5.015 0.154 8.562 0.1342 -1.2237 0.9939 7370TIP3 H278685 4.980 0.071 8.440 0.9404 1.5087 -1.1882 7371TIP3 OH278686 9.512 3.567 11.171 0.2535 0.2974 0.0848 7371TIP3 H178687 9.574 3.497 11.147 2.0855 1.9291 -0.2167 7371TIP3 H278688 9.466 3.533 11.247 -0.2106 -1.9471 -1.1081 7372TIP3 OH278689 10.188 5.044 12.548 0.0829 -0.4392 0.1847 7372TIP3 H178690 10.230 4.964 12.517 2.8116 0.2416 1.7634 7372TIP3 H278691 10.259 5.093 12.591 -2.2024 1.2346 2.3368 7373TIP3 OH278692 3.861 10.021 9.857 0.9603 -0.2535 -0.5058 7373TIP3 H178693 3.903 10.035 9.942 1.8317 -2.1589 -0.5678 7373TIP3 H278694 3.811 9.940 9.868 -2.3945 1.6180 -0.6156 7374TIP3 OH278695 7.725 9.105 10.560 -0.5426 0.2327 -0.1137 7374TIP3 H178696 7.768 9.097 10.475 0.1755 -1.0732 0.3390 7374TIP3 H278697 7.788 9.153 10.614 -0.3062 -0.3203 0.1109 7375TIP3 OH278698 7.786 0.091 7.962 -0.0875 -0.3957 -0.5913 7375TIP3 H178699 7.721 0.025 7.987 0.9641 -1.8677 -1.5623 7375TIP3 H278700 7.860 0.075 8.021 0.5919 -0.8105 -1.5386 7376TIP3 OH278701 0.920 9.600 9.817 -0.5771 0.4516 -0.1146 7376TIP3 H178702 0.948 9.552 9.739 -0.7981 -0.6086 0.4457 7376TIP3 H278703 0.857 9.542 9.860 -2.6772 2.2162 -0.6408 7377TIP3 OH278704 6.357 4.214 9.861 0.1604 0.3528 -0.1079 7377TIP3 H178705 6.331 4.304 9.882 0.4457 0.4121 -0.0023 7377TIP3 H278706 6.452 4.218 9.855 0.1807 0.0369 0.0038 7378TIP3 OH278707 2.043 6.723 8.895 -0.0894 -0.0223 0.0260 7378TIP3 H178708 2.112 6.784 8.867 -0.5526 0.1687 -0.7290 7378TIP3 H278709 2.088 6.662 8.954 0.4489 0.8580 0.5606 7379TIP3 OH278710 0.392 8.896 3.337 0.3390 -0.0614 -0.2101 7379TIP3 H178711 0.458 8.878 3.403 0.8049 -0.2304 -0.7203 7379TIP3 H278712 0.324 8.829 3.352 0.6526 -0.3757 -0.1876 7380TIP3 OH278713 6.480 3.373 0.876 -0.5968 -0.1798 -0.4797 7380TIP3 H178714 6.511 3.282 0.875 4.1607 1.0506 1.7948 7380TIP3 H278715 6.496 3.403 0.966 -1.1628 3.1393 -1.3373 7381TIP3 OH278716 5.422 8.252 9.578 -0.2836 -0.2027 -0.1279 7381TIP3 H178717 5.422 8.190 9.506 1.8841 -0.8570 0.3442 7381TIP3 H278718 5.403 8.337 9.538 -1.7396 -0.9101 -1.0110 7382TIP3 OH278719 0.859 3.200 9.055 -0.4865 -0.8568 0.0164 7382TIP3 H178720 0.878 3.137 8.986 -0.7506 -3.7831 2.4094 7382TIP3 H278721 0.777 3.242 9.028 0.0743 -0.9812 -1.9938 7383TIP3 OH278722 4.652 4.086 10.921 -0.2839 0.0945 -0.5212 7383TIP3 H178723 4.663 4.044 10.835 2.3426 0.2335 -0.3362 7383TIP3 H278724 4.631 4.177 10.901 -0.2801 -0.0105 -1.0179 7384TIP3 OH278725 5.848 0.399 11.048 0.1255 -0.3238 -0.5890 7384TIP3 H178726 5.858 0.397 10.952 -2.0475 -0.8845 -0.8581 7384TIP3 H278727 5.906 0.331 11.080 0.3502 -0.6155 -1.5883 7385TIP3 OH278728 7.923 4.427 3.023 -0.4093 -0.1401 0.4193 7385TIP3 H178729 8.006 4.468 2.995 -0.0466 -0.6764 0.7024 7385TIP3 H278730 7.898 4.371 2.949 -1.2183 1.0027 -0.2245 7386TIP3 OH278731 11.532 3.857 13.456 0.2565 -0.0613 -0.1245 7386TIP3 H178732 11.442 3.883 13.472 0.1643 0.3995 -1.3039 7386TIP3 H278733 11.561 3.914 13.385 1.2655 -0.6560 -0.2087 7387TIP3 OH278734 3.406 0.414 9.122 0.1338 -0.5241 -0.4096 7387TIP3 H178735 3.386 0.508 9.119 -0.4558 -0.6389 -0.0841 7387TIP3 H278736 3.322 0.371 9.108 0.2941 -1.0021 0.0593 7388TIP3 OH278737 5.751 10.365 0.992 0.0477 0.8377 -0.1916 7388TIP3 H178738 5.791 10.319 0.918 0.1530 -1.9333 1.4889 7388TIP3 H278739 5.789 10.453 0.988 3.2957 -0.4677 -1.0032 7389TIP3 OH278740 6.936 3.287 1.603 -0.0189 0.3656 0.0608 7389TIP3 H178741 6.926 3.225 1.530 -1.5956 0.0091 0.5373 7389TIP3 H278742 6.847 3.298 1.637 0.4636 1.7584 0.9329 7390TIP3 OH278743 4.281 11.122 8.707 0.0854 0.0591 0.0069 7390TIP3 H178744 4.256 11.207 8.670 0.4597 0.2921 0.2682 7390TIP3 H278745 4.365 11.102 8.665 0.1613 -0.0174 0.1949 7391TIP3 OH278746 4.614 11.602 9.726 -0.1025 -0.1194 0.3194 7391TIP3 H178747 4.670 11.541 9.680 0.9261 0.4175 0.8307 7391TIP3 H278748 4.624 11.579 9.819 -1.9199 -1.0061 0.3479 7392TIP3 OH278749 9.373 6.776 7.947 0.0420 0.0462 0.3952 7392TIP3 H178750 9.443 6.720 7.981 -0.0188 -1.9485 -2.4821 7392TIP3 H278751 9.403 6.865 7.968 2.4503 -0.8259 1.0611 7393TIP3 OH278752 3.617 10.137 10.575 0.7678 -0.5785 0.1844 7393TIP3 H178753 3.598 10.136 10.481 1.2052 1.4213 0.0155 7393TIP3 H278754 3.536 10.168 10.616 1.0684 0.1410 0.2674 7394TIP3 OH278755 9.235 9.080 10.626 0.2468 0.1342 0.0275 7394TIP3 H178756 9.147 9.081 10.665 0.1187 1.4832 -0.2302 7394TIP3 H278757 9.218 9.081 10.531 0.5346 -0.0245 -0.0231 7395TIP3 OH278758 4.836 2.887 11.281 -0.2089 -0.0458 0.0011 7395TIP3 H178759 4.802 2.946 11.213 2.3259 1.9101 0.2580 7395TIP3 H278760 4.836 2.941 11.360 0.5883 -0.9714 0.6445 7396TIP3 OH278761 1.784 11.111 8.914 -0.0780 -0.4641 -0.5340 7396TIP3 H178762 1.791 11.034 8.858 1.2786 0.5758 -1.9011 7396TIP3 H278763 1.694 11.110 8.946 -0.6484 -1.5918 -2.0426 7397TIP3 OH278764 4.726 11.195 9.162 0.5601 -0.0488 -0.0629 7397TIP3 H178765 4.651 11.156 9.209 -0.1975 2.5702 1.1115 7397TIP3 H278766 4.791 11.211 9.231 2.1140 -1.8925 -1.0107 7398TIP3 OH278767 4.207 7.460 11.957 -0.2851 -0.6502 -0.4679 7398TIP3 H178768 4.216 7.479 11.864 0.9340 -0.3456 -0.3015 7398TIP3 H278769 4.177 7.542 11.996 0.1387 -0.5026 -0.4539 7399TIP3 OH278770 8.823 1.538 13.295 -0.2558 0.0680 0.1232 7399TIP3 H178771 8.781 1.493 13.221 -0.7959 -0.6037 0.8136 7399TIP3 H278772 8.902 1.487 13.312 -1.2700 -1.1739 1.4155 7400TIP3 OH278773 1.688 1.299 8.730 0.2635 -0.0935 -0.3048 7400TIP3 H178774 1.598 1.329 8.724 1.1624 3.2571 0.8668 7400TIP3 H278775 1.719 1.297 8.640 -0.1807 1.6441 -0.5304 7401TIP3 OH278776 9.257 0.068 10.105 -0.1464 0.2630 0.6725 7401TIP3 H178777 9.243 -0.022 10.074 2.4738 0.0220 -0.0042 7401TIP3 H278778 9.259 0.121 10.026 -0.2170 0.7007 0.9609 7402TIP3 OH278779 0.528 9.782 8.904 -0.1321 -0.4640 -0.3059 7402TIP3 H178780 0.523 9.691 8.933 2.3331 0.1855 2.6502 7402TIP3 H278781 0.509 9.833 8.982 0.1141 1.5856 -1.5217 7403TIP3 OH278782 8.972 9.173 0.480 0.1894 0.3136 0.5245 7403TIP3 H178783 8.986 9.119 0.557 -2.6058 0.4953 1.2499 7403TIP3 H278784 8.973 9.263 0.513 1.6874 0.5835 -0.1591 7404TIP3 OH278785 6.036 8.373 9.737 -0.8728 -0.1716 0.4833 7404TIP3 H178786 6.007 8.463 9.750 1.1696 0.3690 1.5783 7404TIP3 H278787 6.057 8.368 9.643 -1.9991 0.1327 0.1906 7405TIP3 OH278788 2.757 11.467 10.832 0.0215 -0.1668 -0.2067 7405TIP3 H178789 2.817 11.482 10.759 0.0246 -0.3623 -0.2465 7405TIP3 H278790 2.760 11.372 10.847 0.5067 -0.0476 0.4718 7406TIP3 OH278791 9.601 8.702 9.298 0.4179 0.3494 0.2559 7406TIP3 H178792 9.651 8.783 9.291 -0.1140 0.6527 -0.1250 7406TIP3 H278793 9.659 8.641 9.344 1.7662 0.1987 -1.5372 7407TIP3 OH278794 1.899 7.745 1.252 -0.2438 1.0483 0.0333 7407TIP3 H178795 1.833 7.809 1.225 1.6532 2.8725 -0.5388 7407TIP3 H278796 1.935 7.711 1.170 0.5745 1.2288 0.3098 7408TIP3 OH278797 10.718 10.837 13.552 0.1065 -0.1359 -0.0464 7408TIP3 H178798 10.776 10.790 13.613 0.4771 0.3615 -0.0048 7408TIP3 H278799 10.692 10.771 13.488 -2.1511 -1.3042 1.9068 7409TIP3 OH278800 3.692 0.375 8.209 -0.1532 -0.1796 -0.3711 7409TIP3 H178801 3.767 0.433 8.220 0.1543 -0.6485 0.0331 7409TIP3 H278802 3.672 0.345 8.297 -0.3627 -0.6258 -0.5695 7410TIP3 OH278803 6.377 3.243 13.543 -0.0569 -0.0391 0.1886 7410TIP3 H178804 6.370 3.337 13.558 -0.3930 -0.1725 0.9115 7410TIP3 H278805 6.454 3.216 13.594 1.7572 0.2724 -2.2121 7411TIP3 OH278806 3.491 2.693 13.407 0.0676 0.0676 -0.0872 7411TIP3 H178807 3.557 2.749 13.366 -0.5794 1.1787 0.3539 7411TIP3 H278808 3.541 2.618 13.441 0.8939 0.1735 -1.0154 7412TIP3 OH278809 9.504 8.508 9.686 0.0086 -0.4671 -0.2613 7412TIP3 H178810 9.465 8.461 9.759 0.7418 -2.1601 -0.9120 7412TIP3 H278811 9.465 8.596 9.691 -3.0165 -1.6793 -0.2096 7413TIP3 OH278812 0.358 0.892 1.161 -0.5343 0.4708 0.1620 7413TIP3 H178813 0.284 0.884 1.222 -0.9808 1.0152 -0.2931 7413TIP3 H278814 0.433 0.860 1.210 -1.2066 -0.8622 0.3685 7414TIP3 OH278815 9.399 10.058 1.654 -0.0333 -0.1471 0.8130 7414TIP3 H178816 9.381 9.968 1.680 -2.3299 0.4706 1.6322 7414TIP3 H278817 9.444 10.096 1.729 -0.3626 -0.2321 1.0542 7415TIP3 OH278818 5.779 3.000 12.615 0.0081 0.1653 0.0299 7415TIP3 H178819 5.786 3.077 12.672 -0.2238 0.3035 -0.1246 7415TIP3 H278820 5.852 3.009 12.554 0.1131 0.1448 0.1504 7416TIP3 OH278821 0.710 6.954 10.910 0.1070 -0.0309 0.5453 7416TIP3 H178822 0.696 6.929 10.819 2.8914 0.5393 -0.1274 7416TIP3 H278823 0.677 6.880 10.961 -0.6742 -0.7483 -0.9399 7417TIP3 OH278824 7.217 2.349 8.510 -0.6084 0.0100 0.1018 7417TIP3 H178825 7.271 2.330 8.433 1.4095 -1.2037 1.6961 7417TIP3 H278826 7.166 2.269 8.523 -0.2002 -0.1739 0.5859 7418TIP3 OH278827 4.300 3.723 9.832 -0.4479 0.6414 0.3420 7418TIP3 H178828 4.275 3.662 9.763 0.5414 0.7615 -0.1461 7418TIP3 H278829 4.395 3.710 9.843 -0.3962 1.3965 0.9066 7419TIP3 OH278830 8.343 9.551 3.226 -0.2605 0.1450 0.1607 7419TIP3 H178831 8.420 9.532 3.280 1.4896 1.6619 -1.6796 7419TIP3 H278832 8.331 9.645 3.233 -0.9080 0.1642 -0.9362 7420TIP3 OH278833 4.455 0.059 11.422 -0.1274 -0.3524 0.5145 7420TIP3 H178834 4.458 0.153 11.439 0.5790 -0.5429 1.5773 7420TIP3 H278835 4.381 0.047 11.363 1.7427 1.2851 -2.4240 7421TIP3 OH278836 2.768 8.788 10.064 -0.0624 0.7932 -0.0118 7421TIP3 H178837 2.825 8.713 10.081 -0.7653 0.7873 2.7754 7421TIP3 H278838 2.704 8.756 10.001 -0.9130 -1.2915 1.8199 7422TIP3 OH278839 1.181 7.735 1.224 -0.1214 -0.0108 0.2651 7422TIP3 H178840 1.128 7.691 1.158 0.6506 -2.9628 1.4705 7422TIP3 H278841 1.255 7.770 1.175 -0.3702 -0.7503 -0.6702 7423TIP3 OH278842 7.908 9.335 12.624 -0.0357 -0.6989 -0.4432 7423TIP3 H178843 7.920 9.391 12.547 1.0958 0.5727 0.5751 7423TIP3 H278844 7.990 9.286 12.630 -0.6041 -1.6992 -0.7171 7424TIP3 OH278845 6.393 7.088 0.347 -0.8106 -1.0897 0.3483 7424TIP3 H178846 6.471 7.071 0.293 0.6900 -2.0765 2.6366 7424TIP3 H278847 6.339 7.145 0.294 2.4352 1.4033 -0.6103 7425TIP3 OH278848 6.972 3.690 9.610 -0.1166 0.4117 0.2085 7425TIP3 H178849 6.967 3.763 9.549 -0.3737 -1.0908 -1.6622 7425TIP3 H278850 7.063 3.659 9.604 0.1934 0.9782 1.5359 7426TIP3 OH278851 7.683 5.095 9.141 0.1260 -1.0625 0.0926 7426TIP3 H178852 7.667 5.000 9.135 0.8022 -1.1395 -0.7328 7426TIP3 H278853 7.615 5.127 9.200 -2.0172 -1.6164 -1.9415 7427TIP3 OH278854 2.715 1.652 3.137 -1.0967 0.4951 0.3824 7427TIP3 H178855 2.645 1.717 3.143 -2.2388 -0.6311 -0.1327 7427TIP3 H278856 2.669 1.571 3.114 0.3731 -0.3184 0.2387 7428TIP3 OH278857 7.309 10.300 10.379 -0.0572 -0.1453 -0.5196 7428TIP3 H178858 7.313 10.396 10.375 -0.8356 -0.1116 -0.6824 7428TIP3 H278859 7.311 10.272 10.288 -2.0697 -0.1552 -0.6085 7429TIP3 OH278860 3.791 8.401 13.359 0.2377 -0.1423 -0.4279 7429TIP3 H178861 3.882 8.409 13.389 0.0441 0.6976 -0.0192 7429TIP3 H278862 3.788 8.451 13.277 -0.0971 0.7798 0.1295 7430TIP3 OH278863 7.084 2.125 9.199 0.4254 -0.2166 -0.1701 7430TIP3 H178864 7.152 2.152 9.261 -0.1168 0.5219 0.1181 7430TIP3 H278865 7.088 2.190 9.129 -1.0287 0.7860 0.6297 7431TIP3 OH278866 6.906 2.911 11.028 0.9333 0.4035 -0.0926 7431TIP3 H178867 6.825 2.934 11.073 1.4686 0.6994 0.7277 7431TIP3 H278868 6.971 2.900 11.097 1.3020 -1.1481 -0.6278 7432TIP3 OH278869 8.998 11.478 0.766 -0.1277 -0.2685 0.0712 7432TIP3 H178870 9.017 11.389 0.737 -0.0333 0.1126 -1.1273 7432TIP3 H278871 8.914 11.499 0.725 0.4904 0.6463 -0.7928 7433TIP3 OH278872 11.509 8.590 0.421 0.3214 0.2175 -0.3000 7433TIP3 H178873 11.594 8.635 0.422 -0.2290 1.2863 -0.2487 7433TIP3 H278874 11.495 8.567 0.330 0.6529 0.0652 -0.3129 7434TIP3 OH278875 10.341 8.090 8.842 0.2878 0.2833 0.1634 7434TIP3 H178876 10.336 7.995 8.828 -0.9463 0.1325 1.3380 7434TIP3 H278877 10.313 8.128 8.759 -0.0976 -0.3974 -0.0299 7435TIP3 OH278878 3.991 5.404 2.516 -0.2184 -0.2491 -0.3969 7435TIP3 H178879 3.964 5.401 2.424 -0.2400 -1.1103 -0.3667 7435TIP3 H278880 4.078 5.444 2.514 -0.0933 -0.5344 -0.8195 7436TIP3 OH278881 5.175 10.097 1.905 -1.0142 0.3808 -0.6970 7436TIP3 H178882 5.135 10.175 1.866 2.6082 3.6548 1.3683 7436TIP3 H278883 5.228 10.059 1.834 -0.8020 1.4009 -1.1045 7437TIP3 OH278884 3.232 11.634 10.903 -0.3154 -0.2427 0.2296 7437TIP3 H178885 3.212 11.626 10.810 -0.7680 0.2805 0.2757 7437TIP3 H278886 3.227 11.544 10.936 -0.7464 -0.3609 -0.1393 7438TIP3 OH278887 5.754 0.915 10.875 -0.8844 -0.2711 -0.5684 7438TIP3 H178888 5.809 0.863 10.934 -0.0962 2.3553 1.1970 7438TIP3 H278889 5.773 0.880 10.788 2.7980 -0.2950 0.0722 7439TIP3 OH278890 3.224 2.512 1.371 -0.0805 0.5856 -0.4805 7439TIP3 H178891 3.221 2.442 1.305 1.6386 -0.1487 0.1521 7439TIP3 H278892 3.289 2.574 1.337 0.0167 0.7513 0.0025 7440TIP3 OH278893 5.291 11.265 11.429 -0.2417 0.9465 0.5366 7440TIP3 H178894 5.207 11.261 11.475 0.0996 -1.3878 1.1108 7440TIP3 H278895 5.356 11.236 11.494 0.4165 -1.2632 -0.9765 7441TIP3 OH278896 10.925 9.435 13.454 0.0620 0.3012 0.4568 7441TIP3 H178897 11.008 9.481 13.441 0.3324 -0.5408 -1.0088 7441TIP3 H278898 10.950 9.345 13.477 -0.4451 0.1779 0.5419 7442TIP3 OH278899 0.817 6.368 10.330 -0.5184 -0.0545 0.2906 7442TIP3 H178900 0.911 6.380 10.315 -0.9416 2.0439 -1.0805 7442TIP3 H278901 0.803 6.399 10.419 -0.1385 1.4789 -0.1410 7443TIP3 OH278902 9.875 7.421 12.475 -0.4827 0.4354 -0.6235 7443TIP3 H178903 9.914 7.345 12.517 -0.0227 1.3792 0.6893 7443TIP3 H278904 9.896 7.411 12.382 1.5415 0.1204 -0.1588 7444TIP3 OH278905 9.173 1.035 9.745 -0.6188 -0.2348 0.4415 7444TIP3 H178906 9.225 0.984 9.807 1.5194 0.6738 -0.4952 7444TIP3 H278907 9.142 0.971 9.681 -0.8904 -0.8373 1.1700 7445TIP3 OH278908 9.884 1.212 11.417 0.2250 -0.0782 -0.2067 7445TIP3 H178909 9.948 1.252 11.476 3.9017 -3.1246 -1.7271 7445TIP3 H278910 9.911 1.241 11.329 -0.9504 -0.9256 -0.8764 7446TIP3 OH278911 4.459 10.667 9.014 -0.1241 -0.4140 0.0339 7446TIP3 H178912 4.538 10.640 8.967 0.6814 1.1133 0.4476 7446TIP3 H278913 4.456 10.762 9.003 -0.7431 -0.1969 1.7859 7447TIP3 OH278914 0.243 4.134 2.408 0.3846 -0.6170 -0.2478 7447TIP3 H178915 0.284 4.071 2.467 0.2849 0.9083 1.5187 7447TIP3 H278916 0.316 4.179 2.366 0.6536 1.6636 2.4285 7448TIP3 OH278917 4.156 6.864 9.901 0.1641 -0.5731 -0.1310 7448TIP3 H178918 4.210 6.934 9.864 0.2875 -1.0265 -0.8301 7448TIP3 H278919 4.109 6.828 9.825 -2.5155 0.9701 0.6363 7449TIP3 OH278920 1.730 10.301 3.747 -0.0973 0.1904 0.1396 7449TIP3 H178921 1.760 10.332 3.661 2.1553 -2.0029 0.0057 7449TIP3 H278922 1.651 10.250 3.727 0.1752 0.0313 -0.5874 7450TIP3 OH278923 10.384 10.877 8.830 -0.1716 -0.2561 -0.2729 7450TIP3 H178924 10.354 10.937 8.898 -1.1726 -0.2419 -0.7051 7450TIP3 H278925 10.478 10.894 8.823 -0.5019 1.6588 -0.7379 7451TIP3 OH278926 4.352 3.732 13.326 0.3603 -0.0677 -0.2580 7451TIP3 H178927 4.258 3.748 13.320 0.3840 0.3260 0.3540 7451TIP3 H278928 4.375 3.757 13.415 1.0556 -0.1206 -0.4177 7452TIP3 OH278929 1.900 10.036 11.550 0.0747 0.1403 -0.9315 7452TIP3 H178930 1.987 10.076 11.556 -0.5319 1.4491 -0.5769 7452TIP3 H278931 1.858 10.054 11.634 0.0431 -1.9911 -0.4139 7453TIP3 OH278932 10.477 4.331 3.011 0.2310 0.4922 0.4624 7453TIP3 H178933 10.501 4.314 3.102 0.0233 -0.0531 0.4210 7453TIP3 H278934 10.419 4.407 3.014 2.7382 2.5395 0.4768 7454TIP3 OH278935 9.928 -0.030 12.413 -0.7374 -0.7876 -0.0132 7454TIP3 H178936 9.943 0.045 12.471 1.5789 0.2487 -1.7972 7454TIP3 H278937 9.850 -0.005 12.363 -1.1530 -0.4829 0.7648 7455TIP3 OH278938 5.942 2.609 13.131 -0.7102 0.3031 -0.3971 7455TIP3 H178939 5.972 2.626 13.042 -1.1868 1.3048 -0.3774 7455TIP3 H278940 5.937 2.696 13.172 1.4081 -0.2442 1.2345 7456TIP3 OH278941 11.587 6.855 4.759 -0.2423 0.2496 0.2652 7456TIP3 H178942 11.597 6.939 4.804 -1.2504 0.1210 0.7576 7456TIP3 H278943 11.522 6.871 4.691 -0.1141 -0.0262 0.0757 7457TIP3 OH278944 2.203 0.282 13.563 -0.5822 0.1699 0.9707 7457TIP3 H178945 2.170 0.322 13.483 0.8822 1.5429 0.9971 7457TIP3 H278946 2.294 0.257 13.543 0.5484 2.4697 2.7400 7458TIP3 OH278947 5.678 2.944 11.461 -0.3019 -0.0711 0.4015 7458TIP3 H178948 5.628 3.009 11.413 -0.5710 -1.0116 -0.6209 7458TIP3 H278949 5.618 2.914 11.530 0.3216 1.7713 1.8420 7459TIP3 OH278950 7.209 5.357 9.595 -0.4578 0.5750 0.1495 7459TIP3 H178951 7.246 5.430 9.644 0.3922 1.1812 -1.3184 7459TIP3 H278952 7.258 5.356 9.513 -0.2923 -1.8010 0.2052 7460TIP3 OH278953 7.930 1.486 9.571 -0.1751 0.4535 0.5826 7460TIP3 H178954 7.859 1.427 9.545 0.7147 -0.2000 -0.4529 7460TIP3 H278955 7.988 1.431 9.624 0.1536 0.6626 0.4425 7461TIP3 OH278956 10.388 8.983 8.951 -0.3842 -0.6316 -0.3171 7461TIP3 H178957 10.323 9.046 8.985 0.4519 -0.3081 0.7577 7461TIP3 H278958 10.400 8.921 9.023 0.1133 -0.9815 -0.7003 7462TIP3 OH278959 0.877 10.560 9.710 -0.3036 -0.3413 -0.2400 7462TIP3 H178960 0.925 10.480 9.690 -0.3250 -0.6693 0.9482 7462TIP3 H278961 0.824 10.577 9.632 -0.2423 -1.4411 -0.5309 7463TIP3 OH278962 3.798 10.328 9.694 -0.1197 -0.2464 0.5088 7463TIP3 H178963 3.891 10.313 9.711 -0.3215 -0.9142 1.0495 7463TIP3 H278964 3.797 10.389 9.620 0.7383 -1.2689 -0.3697 7464TIP3 OH278965 3.671 10.355 0.358 -0.2879 0.9033 -1.1919 7464TIP3 H178966 3.615 10.374 0.433 0.0515 0.0723 -0.7068 7464TIP3 H278967 3.753 10.400 0.377 -0.2821 0.8830 -1.1688 7465TIP3 OH278968 1.181 10.713 11.144 -0.3505 -0.4538 0.3408 7465TIP3 H178969 1.266 10.696 11.103 -0.5127 1.0309 -0.6772 7465TIP3 H278970 1.137 10.628 11.143 0.2560 -0.7849 -1.2185 7466TIP3 OH278971 7.643 9.430 10.594 -0.3375 -0.1962 -0.2741 7466TIP3 H178972 7.616 9.394 10.678 -1.2008 1.6169 0.2844 7466TIP3 H278973 7.720 9.483 10.613 -1.2108 1.1689 -0.3524 7467TIP3 OH278974 8.801 10.213 0.161 0.6954 -0.0776 -0.5441 7467TIP3 H178975 8.887 10.224 0.203 0.0400 -3.0013 1.9430 7467TIP3 H278976 8.738 10.236 0.230 -0.4256 -4.6023 0.2247 7468TIP3 OH278977 5.967 9.582 2.615 -0.1901 -0.7462 -0.3733 7468TIP3 H178978 5.955 9.640 2.690 1.8504 1.4879 -1.6632 7468TIP3 H278979 5.931 9.498 2.644 -2.2379 0.8222 1.9714 7469TIP3 OH278980 1.726 3.132 11.486 -0.1025 -0.3676 0.0844 7469TIP3 H178981 1.720 3.227 11.473 1.7168 0.0079 1.4559 7469TIP3 H278982 1.636 3.102 11.487 -0.6874 1.2072 -1.2494 7470TIP3 OH278983 4.500 4.898 11.726 0.0962 -0.4384 -0.1932 7470TIP3 H178984 4.451 4.966 11.678 0.5644 0.8235 1.0286 7470TIP3 H278985 4.503 4.824 11.666 -2.6149 -0.3124 -0.6528 7471TIP3 OH278986 4.274 6.819 3.845 0.3878 -0.1562 -0.0243 7471TIP3 H178987 4.289 6.784 3.757 0.6416 -2.4181 0.8613 7471TIP3 H278988 4.356 6.802 3.892 0.2465 0.9943 0.6852 7472TIP3 OH278989 7.174 8.157 12.734 -0.6049 -0.0103 0.2805 7472TIP3 H178990 7.248 8.131 12.680 -0.6827 -0.1049 0.2211 7472TIP3 H278991 7.111 8.194 12.673 -0.4601 0.3961 0.3753 7473TIP3 OH278992 4.820 9.904 11.114 -0.5298 -0.2653 -0.3402 7473TIP3 H178993 4.759 9.838 11.148 -0.9416 0.4561 0.3258 7473TIP3 H278994 4.891 9.907 11.178 -0.2317 -0.4416 -0.6518 7474TIP3 OH278995 3.853 8.531 2.804 -0.3123 0.0031 0.3299 7474TIP3 H178996 3.879 8.623 2.792 0.6855 -0.3794 -0.4969 7474TIP3 H278997 3.910 8.498 2.873 -0.4281 -0.1047 0.3750 7475TIP3 OH278998 6.695 2.899 8.921 0.2478 -0.5411 -0.3722 7475TIP3 H178999 6.643 2.979 8.934 0.8132 0.3042 -2.7116 7475TIP3 H279000 6.649 2.852 8.852 1.5379 -0.6896 -1.1665 7476TIP3 OH279001 9.518 8.951 0.075 0.4172 -0.0265 0.2386 7476TIP3 H179002 9.424 8.931 0.071 -0.1601 2.5955 -1.4771 7476TIP3 H279003 9.523 9.032 0.126 1.6872 0.1944 -0.2145 7477TIP3 OH279004 5.456 10.153 10.610 0.2306 -0.2152 -0.5706 7477TIP3 H179005 5.446 10.241 10.646 0.4827 -0.1383 -0.6834 7477TIP3 H279006 5.490 10.101 10.682 -0.6600 -0.4054 -0.2773 7478TIP3 OH279007 7.800 5.586 9.112 -0.5205 0.4740 -0.0567 7478TIP3 H179008 7.719 5.571 9.160 0.4025 1.8611 2.0711 7478TIP3 H279009 7.779 5.563 9.022 -2.4687 -1.8192 0.8920 7479TIP3 OH279010 3.395 2.387 10.764 -0.0367 0.5821 0.5980 7479TIP3 H179011 3.466 2.331 10.796 -0.9000 -1.3012 -0.5811 7479TIP3 H279012 3.349 2.332 10.701 -3.6880 1.0479 2.6121 7480TIP3 OH279013 11.599 6.530 3.628 -0.2373 0.2394 -0.5230 7480TIP3 H179014 11.547 6.451 3.624 1.6848 -1.2683 1.4825 7480TIP3 H279015 11.659 6.524 3.553 -0.6478 0.2279 -0.8492 7481TIP3 OH279016 6.768 7.571 12.050 0.0694 -0.7264 -1.0116 7481TIP3 H179017 6.747 7.660 12.080 0.1677 -1.5748 1.8893 7481TIP3 H279018 6.748 7.572 11.957 -4.2944 1.1409 -0.3158 7482TIP3 OH279019 6.398 11.436 9.211 1.1717 0.1908 0.1639 7482TIP3 H179020 6.429 11.367 9.270 0.8179 0.6275 0.8688 7482TIP3 H279021 6.364 11.389 9.135 0.0163 -0.4824 1.0609 7483TIP3 OH279022 6.921 10.257 12.269 -0.6015 -0.2479 -0.0557 7483TIP3 H179023 6.979 10.203 12.322 1.2590 2.0629 0.4084 7483TIP3 H279024 6.879 10.315 12.332 0.3743 1.4213 -0.8906 7484TIP3 OH279025 0.952 2.883 11.790 0.3017 -0.1353 -0.0676 7484TIP3 H179026 0.987 2.870 11.702 -1.4933 1.0974 -1.0244 7484TIP3 H279027 0.898 2.806 11.806 -0.9814 0.5485 -0.9214 7485TIP3 OH279028 1.418 9.913 9.560 0.6471 0.5174 -0.2136 7485TIP3 H179029 1.468 9.938 9.483 -0.8213 0.2323 -1.3107 7485TIP3 H279030 1.363 9.989 9.579 1.6083 0.9207 1.1238 7486TIP3 OH279031 7.862 10.397 8.261 -0.3246 0.3551 -0.3215 7486TIP3 H179032 7.950 10.365 8.241 0.1124 1.0683 0.4260 7486TIP3 H279033 7.872 10.492 8.269 -1.1447 0.4328 -0.1402 7487TIP3 OH279034 6.214 0.429 2.373 -0.4692 0.1977 -0.0714 7487TIP3 H179035 6.155 0.471 2.311 0.0862 1.0476 -0.0551 7487TIP3 H279036 6.285 0.394 2.319 0.2287 1.3028 0.0821 7488TIP3 OH279037 3.019 6.825 10.313 -0.1039 -0.3530 0.2111 7488TIP3 H179038 3.067 6.748 10.283 -0.2504 -0.4943 0.3367 7488TIP3 H279039 3.011 6.813 10.408 -0.2596 -0.2583 0.2107 7489TIP3 OH279040 5.730 8.246 9.471 -0.5636 0.0283 -0.3481 7489TIP3 H179041 5.794 8.187 9.431 -0.1991 0.3029 -0.1722 7489TIP3 H279042 5.729 8.222 9.563 0.1224 0.7787 -0.1367 7490TIP3 OH279043 3.562 1.094 8.894 0.4679 -0.3878 -0.3219 7490TIP3 H179044 3.606 1.067 8.975 1.9559 2.2011 -0.1569 7490TIP3 H279045 3.632 1.103 8.830 -0.5138 -0.9663 -1.5153 7491TIP3 OH279046 4.757 2.593 12.477 0.3114 0.0836 0.2971 7491TIP3 H179047 4.825 2.573 12.540 1.6913 1.5468 -0.6408 7491TIP3 H279048 4.781 2.543 12.399 1.0855 1.5617 -0.4580 7492TIP3 OH279049 5.793 9.987 10.670 0.5017 0.1533 -0.0757 7492TIP3 H179050 5.759 9.913 10.719 -0.0324 0.9417 0.7886 7492TIP3 H279051 5.864 9.951 10.617 -0.1517 -1.0783 -0.1455 7493TIP3 OH279052 9.211 6.728 9.560 0.0112 0.4212 0.3679 7493TIP3 H179053 9.235 6.637 9.579 -1.2821 0.0742 0.3860 7493TIP3 H279054 9.251 6.778 9.632 -1.3318 -0.4175 1.7533 7494TIP3 OH279055 4.319 1.990 8.943 -0.5562 0.1925 0.0680 7494TIP3 H179056 4.344 1.901 8.967 -1.8272 -0.4338 -0.7988 7494TIP3 H279057 4.387 2.019 8.883 0.4164 0.2064 1.1544 7495TIP3 OH279058 9.066 1.579 12.301 0.3252 0.1883 0.0674 7495TIP3 H179059 9.089 1.518 12.230 0.1806 -0.4089 0.5195 7495TIP3 H279060 8.978 1.551 12.328 0.3061 0.5278 0.3576 7496TIP3 OH279061 4.755 7.816 11.181 0.0605 -0.3867 0.5282 7496TIP3 H179062 4.846 7.791 11.199 0.0588 -1.5231 -0.8748 7496TIP3 H279063 4.726 7.754 11.115 -0.3044 2.6470 -2.4053 7497TIP3 OH279064 10.211 4.990 9.102 0.1046 -0.0340 -0.1646 7497TIP3 H179065 10.216 4.898 9.076 -2.9907 -0.1023 -0.8648 7497TIP3 H279066 10.228 4.990 9.197 -2.1218 -1.6951 0.2997 7498TIP3 OH279067 8.614 3.997 11.753 -0.0592 -0.0101 -0.2072 7498TIP3 H179068 8.622 3.903 11.765 -0.1902 -0.7364 -4.2913 7498TIP3 H279069 8.580 4.030 11.836 0.0329 -3.5135 1.3593 7499TIP3 OH279070 7.948 0.374 9.836 -0.0494 0.2922 0.3247 7499TIP3 H179071 7.913 0.369 9.747 0.0265 -2.2813 0.3602 7499TIP3 H279072 7.872 0.392 9.891 -0.1157 1.7859 -0.2043 7500TIP3 OH279073 4.052 8.226 4.868 -0.3946 0.1313 -0.0920 7500TIP3 H179074 4.072 8.140 4.903 2.7389 0.1424 -1.5408 7500TIP3 H279075 4.016 8.274 4.943 -1.5470 -2.1552 0.9162 7501TIP3 OH279076 3.580 5.513 4.219 -0.3783 0.4398 -0.1638 7501TIP3 H179077 3.494 5.555 4.210 -0.7269 -0.5127 -1.8802 7501TIP3 H279078 3.560 5.419 4.225 0.5216 0.2316 -0.2583 7502TIP3 OH279079 1.769 4.060 10.377 0.1102 -0.0094 0.5943 7502TIP3 H179080 1.805 4.014 10.302 -1.6580 -0.0362 -0.3012 7502TIP3 H279081 1.745 3.991 10.439 -2.4083 -0.4177 -0.6856 7503TIP3 OH279082 8.547 0.455 8.308 0.2375 -0.0018 0.0850 7503TIP3 H179083 8.624 0.487 8.261 1.4189 -1.4956 0.9017 7503TIP3 H279084 8.537 0.365 8.278 -0.8363 -0.0215 0.4611 7504TIP3 OH279085 3.398 5.891 12.407 -0.1232 -0.8632 0.1600 7504TIP3 H179086 3.426 5.837 12.333 2.0691 0.1525 0.1685 7504TIP3 H279087 3.480 5.915 12.452 -1.0704 1.6152 0.7223 7505TIP3 OH279088 2.026 7.073 12.329 -0.1024 0.2247 0.1416 7505TIP3 H179089 1.954 7.059 12.391 -2.4124 2.4561 -1.7834 7505TIP3 H279090 2.018 7.001 12.267 -0.7846 0.5326 -0.1377 7506TIP3 OH279091 3.722 8.107 12.246 -0.0563 0.0748 -0.3224 7506TIP3 H179092 3.630 8.130 12.263 -0.3746 -0.1077 -1.7229 7506TIP3 H279093 3.722 8.012 12.235 0.8699 -0.4539 2.9218 7507TIP3 OH279094 5.447 1.036 0.545 0.4211 -0.1108 -0.6006 7507TIP3 H179095 5.412 0.951 0.516 1.6368 -0.6647 -0.4990 7507TIP3 H279096 5.379 1.099 0.522 0.1989 -0.8874 -2.1832 7508TIP3 OH279097 10.664 7.906 0.628 -0.3833 -0.1259 -0.2419 7508TIP3 H179098 10.621 7.986 0.656 -2.3646 -0.2371 -2.5873 7508TIP3 H279099 10.596 7.839 0.632 0.1928 -0.8645 -1.7419 7509TIP3 OH279100 3.348 0.346 10.554 0.0663 -0.0499 0.0283 7509TIP3 H179101 3.343 0.261 10.512 -1.5160 -0.6909 1.3980 7509TIP3 H279102 3.257 0.375 10.561 0.6217 2.6602 -2.0841 7510TIP3 OH279103 8.447 7.883 8.452 0.5558 -0.3592 0.6367 7510TIP3 H179104 8.537 7.848 8.449 0.9653 0.7042 -1.1903 7510TIP3 H279105 8.411 7.863 8.365 -0.7805 -0.2316 1.1363 7511TIP3 OH279106 3.726 9.312 13.402 0.6952 0.1675 -0.3800 7511TIP3 H179107 3.662 9.287 13.335 0.1642 -1.0873 0.5454 7511TIP3 H279108 3.800 9.254 13.387 0.0200 -1.1155 0.9177 7512TIP3 OH279109 7.888 5.079 11.627 0.3078 0.2019 0.3274 7512TIP3 H179110 7.847 5.076 11.714 2.2373 -2.6150 1.2736 7512TIP3 H279111 7.816 5.058 11.567 -0.8294 1.1507 1.2736 7513TIP3 OH279112 6.856 9.129 10.212 -0.5896 0.0441 0.0459 7513TIP3 H179113 6.839 9.174 10.129 0.5714 -0.1989 -0.3512 7513TIP3 H279114 6.867 9.037 10.187 -1.5673 -0.2498 0.6622 7514TIP3 OH279115 4.410 11.244 11.307 -0.4394 -0.2782 0.5941 7514TIP3 H179116 4.368 11.306 11.365 -0.1456 0.4927 0.0044 7514TIP3 H279117 4.339 11.203 11.258 -0.6208 -0.3041 0.8812 7515TIP3 OH279118 2.616 4.641 10.443 -0.1803 -0.1657 -0.2113 7515TIP3 H179119 2.645 4.639 10.352 1.2225 0.2018 0.1924 7515TIP3 H279120 2.667 4.571 10.486 -1.5020 -0.9541 0.1132 7516TIP3 OH279121 5.813 0.576 10.103 0.3394 -0.2097 0.1963 7516TIP3 H179122 5.805 0.576 10.198 -0.5477 1.3699 0.1644 7516TIP3 H279123 5.850 0.663 10.083 -1.5666 0.3739 -1.0085 7517TIP3 OH279124 10.817 1.064 11.901 0.7021 0.3854 0.3208 7517TIP3 H179125 10.799 1.141 11.955 -0.3630 1.8616 -1.9621 7517TIP3 H279126 10.783 0.990 11.952 -2.2315 1.9252 0.8355 7518TIP3 OH279127 5.129 0.921 11.335 -0.3286 -0.6020 -0.2868 7518TIP3 H179128 5.062 0.912 11.266 -1.6406 1.8855 0.5364 7518TIP3 H279129 5.078 0.937 11.415 1.2177 1.0239 0.4348 7519TIP3 OH279130 1.863 1.361 11.876 -0.2020 0.3929 0.1352 7519TIP3 H179131 1.781 1.328 11.915 0.0269 0.5060 0.7196 7519TIP3 H279132 1.930 1.340 11.941 0.2315 0.3220 -0.3328 7520TIP3 OH279133 3.644 0.896 2.489 0.6536 0.3220 0.0305 7520TIP3 H179134 3.617 0.941 2.408 -1.3134 -0.9278 -0.0529 7520TIP3 H279135 3.634 0.963 2.557 0.1022 0.7332 -0.4370 7521TIP3 OH279136 6.933 8.029 12.727 0.4420 -0.2188 0.1601 7521TIP3 H179137 6.901 8.116 12.751 0.5546 -0.8334 2.8750 7521TIP3 H279138 7.028 8.034 12.739 0.3589 -0.9300 1.3071 7522TIP3 OH279139 8.226 9.514 11.377 0.0222 0.3239 0.0305 7522TIP3 H179140 8.140 9.472 11.389 -0.2545 0.5518 -1.0537 7522TIP3 H279141 8.275 9.490 11.455 -0.4189 -1.3205 -0.1634 7523TIP3 OH279142 6.403 1.132 0.005 -0.2791 -0.0579 0.7675 7523TIP3 H179143 6.385 1.131 0.099 -0.3562 2.1352 0.8455 7523TIP3 H279144 6.440 1.219 -0.011 2.2076 -1.3007 -0.8396 7524TIP3 OH279145 9.629 5.427 11.576 0.1887 0.3799 -0.3140 7524TIP3 H179146 9.608 5.509 11.532 1.2972 -0.4368 -2.5459 7524TIP3 H279147 9.550 5.374 11.567 -0.2810 0.9371 0.4863 7525TIP3 OH279148 6.075 1.741 10.132 -0.2730 -0.4276 -0.0879 7525TIP3 H179149 6.011 1.793 10.085 -0.5203 -1.2626 -0.7128 7525TIP3 H279150 6.084 1.661 10.079 1.0934 -0.4369 0.1124 7526TIP3 OH279151 7.031 1.113 1.394 -0.4703 -0.0507 -0.3288 7526TIP3 H179152 6.959 1.050 1.391 1.0664 -2.0135 0.8991 7526TIP3 H279153 6.988 1.198 1.405 -2.6215 -0.9175 -1.4035 7527TIP3 OH279154 1.831 4.688 12.897 -0.2773 0.6016 -0.2767 7527TIP3 H179155 1.828 4.674 12.991 -1.6916 -1.2608 -0.5303 7527TIP3 H279156 1.920 4.718 12.880 0.8705 -1.5503 1.3714 7528TIP3 OH279157 3.094 11.624 9.841 -0.0089 0.0932 -0.3407 7528TIP3 H179158 3.044 11.561 9.789 0.8487 -1.2395 0.3971 7528TIP3 H279159 3.185 11.600 9.826 0.3653 1.5293 -0.4739 7529TIP3 OH279160 1.564 1.833 10.897 -0.1619 -0.3818 -0.2281 7529TIP3 H179161 1.577 1.830 10.992 -0.3784 0.1079 -0.1813 7529TIP3 H279162 1.498 1.902 10.884 1.4340 1.0993 -0.8852 7530TIP3 OH279163 11.221 7.432 9.139 -0.5954 0.0906 0.2038 7530TIP3 H179164 11.127 7.433 9.158 -0.9527 -1.8006 -1.2388 7530TIP3 H279165 11.237 7.517 9.096 -2.0268 -0.2438 -1.0816 7531TIP3 OH279166 7.303 11.286 9.527 0.5040 0.0669 0.5238 7531TIP3 H179167 7.210 11.297 9.547 0.1874 -1.6414 0.1478 7531TIP3 H279168 7.308 11.296 9.432 0.4096 -1.5168 0.3350 7532TIP3 OH279169 5.950 7.781 10.538 -0.6248 -0.1632 -0.1307 7532TIP3 H179170 6.033 7.829 10.549 0.1992 -1.9435 2.3095 7532TIP3 H279171 5.886 7.849 10.520 1.2601 1.3315 -1.7193 7533TIP3 OH279172 5.900 10.411 1.937 -0.4851 0.0622 0.2562 7533TIP3 H179173 5.993 10.393 1.926 -0.0640 2.7115 -1.5487 7533TIP3 H279174 5.863 10.400 1.849 -2.2247 -2.2365 1.1804 7534TIP3 OH279175 7.301 3.389 11.045 0.0206 -0.3157 -0.0599 7534TIP3 H179176 7.250 3.325 11.096 1.0371 0.2901 1.8083 7534TIP3 H279177 7.390 3.353 11.045 0.6150 1.0596 1.0542 7535TIP3 OH279178 7.938 11.568 12.376 -0.1069 0.5096 -0.3760 7535TIP3 H179179 7.987 11.627 12.432 -1.6927 0.9855 0.6002 7535TIP3 H279180 8.004 11.522 12.325 1.3681 0.6650 1.2952 7536TIP3 OH279181 7.617 2.559 13.388 0.1931 0.2894 0.0778 7536TIP3 H179182 7.588 2.508 13.464 -1.1350 0.0658 -0.5474 7536TIP3 H279183 7.585 2.648 13.405 1.9582 0.8149 0.8664 7537TIP3 OH279184 3.890 9.436 10.473 -0.4742 -0.8712 0.2422 7537TIP3 H179185 3.849 9.353 10.496 -0.2137 -0.5904 1.8365 7537TIP3 H279186 3.857 9.498 10.538 0.2899 0.0023 -0.1723 7538TIP3 OH279187 6.734 9.591 8.577 0.3749 -0.7873 0.2950 7538TIP3 H179188 6.664 9.526 8.573 -2.9433 2.1183 3.1074 7538TIP3 H279189 6.794 9.558 8.644 -0.1506 -1.8409 0.2633 7539TIP3 OH279190 2.048 4.067 0.059 -0.0194 0.1237 0.4973 7539TIP3 H179191 1.979 4.008 0.090 0.6410 -2.2770 -2.2042 7539TIP3 H279192 2.079 4.110 0.139 -3.2880 -0.0900 2.0615 7540TIP3 OH279193 6.112 9.322 8.330 0.1265 -0.1334 -0.3536 7540TIP3 H179194 6.075 9.385 8.268 -0.1275 -0.9966 -1.0905 7540TIP3 H279195 6.073 9.347 8.414 0.5796 1.1281 -0.4917 7541TIP3 OH279196 1.760 0.705 10.465 -0.5385 0.3129 -0.4577 7541TIP3 H179197 1.832 0.715 10.527 -1.3489 -1.2532 0.8062 7541TIP3 H279198 1.706 0.783 10.477 1.6595 2.3759 -2.5842 7542TIP3 OH279199 5.788 8.444 11.322 -0.2651 -0.0954 -0.2541 7542TIP3 H179200 5.782 8.441 11.417 1.6286 -0.0988 -0.0867 7542TIP3 H279201 5.858 8.507 11.304 -1.2665 0.6730 -1.7012 7543TIP3 OH279202 3.000 0.307 13.501 1.1518 -0.6750 -0.0898 7543TIP3 H179203 3.082 0.258 13.507 1.2676 -0.7192 -1.6461 7543TIP3 H279204 3.007 0.354 13.418 -0.2808 -0.4750 -0.1123 7544TIP3 OH279205 6.900 10.790 0.448 0.0735 0.1679 -0.0472 7544TIP3 H179206 6.828 10.835 0.492 0.7389 1.6023 -0.3522 7544TIP3 H279207 6.925 10.720 0.508 -1.6776 -0.4747 -0.0188 7545TIP3 OH279208 9.615 6.508 2.085 0.4688 0.0101 -0.0900 7545TIP3 H179209 9.641 6.443 2.151 -1.8666 -2.6463 -1.5605 7545TIP3 H279210 9.659 6.480 2.005 0.6119 1.1610 -0.4248 7546TIP3 OH279211 11.157 6.650 9.586 0.6408 -0.0070 0.6863 7546TIP3 H179212 11.200 6.687 9.509 -0.7515 0.3181 0.0347 7546TIP3 H279213 11.197 6.564 9.596 0.8039 -0.0767 -0.4285 7547TIP3 OH279214 5.104 1.444 10.497 0.4938 -0.3243 -0.1695 7547TIP3 H179215 5.138 1.405 10.577 0.3374 -0.5172 -0.1958 7547TIP3 H279216 5.048 1.376 10.459 1.1881 -0.5432 -0.8499 7548TIP3 OH279217 10.059 4.625 0.757 0.0897 -0.2754 -0.2426 7548TIP3 H179218 10.032 4.662 0.841 -1.0076 -0.5609 -0.4602 7548TIP3 H279219 9.995 4.556 0.739 -0.8840 1.0586 -2.2473 7549TIP3 OH279220 3.208 11.001 0.081 -0.3594 -0.0152 0.2213 7549TIP3 H179221 3.248 10.915 0.076 0.5633 0.4592 -1.6657 7549TIP3 H279222 3.249 11.051 0.010 -0.6110 2.0918 1.4632 7550TIP3 OH279223 0.188 0.111 10.263 -0.3804 -0.2291 0.4637 7550TIP3 H179224 0.183 0.017 10.281 0.2339 -0.1232 1.2805 7550TIP3 H279225 0.098 0.142 10.274 -0.5607 -0.6950 0.3302 7551TIP3 OH279226 10.337 8.173 0.176 0.6419 -0.6653 0.3929 7551TIP3 H179227 10.364 8.126 0.097 3.2240 0.3612 0.5713 7551TIP3 H279228 10.354 8.112 0.248 -0.7563 -1.2296 0.2714 7552TIP3 OH279229 8.246 5.023 10.925 0.2256 0.4000 -0.3973 7552TIP3 H179230 8.182 5.093 10.942 1.3831 1.2360 0.7500 7552TIP3 H279231 8.314 5.065 10.872 0.7997 0.0848 0.0745 7553TIP3 OH279232 11.034 10.369 9.540 0.3407 -0.3615 -0.2018 7553TIP3 H179233 11.118 10.334 9.571 -0.2925 0.2465 2.4067 7553TIP3 H279234 11.045 10.464 9.542 0.3251 -0.2833 -2.1726 7554TIP3 OH279235 9.135 9.041 11.661 -0.1575 -0.1121 -0.0331 7554TIP3 H179236 9.121 9.057 11.754 -1.6238 0.4727 -0.3315 7554TIP3 H279237 9.075 9.100 11.616 0.9042 0.0157 -1.3868 7555TIP3 OH279238 3.354 9.101 11.946 0.1607 -0.3773 -0.0904 7555TIP3 H179239 3.432 9.082 11.998 -0.1787 -0.8185 0.2643 7555TIP3 H279240 3.369 9.057 11.863 -0.1115 -1.2350 0.3092 7556TIP3 OH279241 7.478 11.128 4.214 -0.1127 -0.1649 -0.1175 7556TIP3 H179242 7.529 11.181 4.153 0.8901 -1.1396 -0.1543 7556TIP3 H279243 7.438 11.192 4.273 -0.1428 0.7168 -1.0546 7557TIP3 OH279244 8.998 7.305 12.788 -0.5841 0.2687 -0.0383 7557TIP3 H179245 9.031 7.383 12.742 2.1029 -2.0510 -2.4363 7557TIP3 H279246 9.067 7.283 12.851 -1.4241 -0.0895 0.7861 7558TIP3 OH279247 7.827 1.899 2.796 -0.7521 0.2556 0.2770 7558TIP3 H179248 7.844 1.956 2.721 -0.7283 0.5061 0.4695 7558TIP3 H279249 7.792 1.818 2.758 -0.0497 0.1056 -0.0552 7559TIP3 OH279250 6.505 9.666 9.388 0.1801 -0.0275 -0.6852 7559TIP3 H179251 6.425 9.694 9.343 0.4951 -0.7111 -1.7060 7559TIP3 H279252 6.495 9.572 9.398 0.6446 -0.0457 -0.3808 7560TIP3 OH279253 6.074 3.954 8.716 0.0059 0.0605 -0.1065 7560TIP3 H179254 6.149 4.011 8.733 0.0327 -0.1513 0.5213 7560TIP3 H279255 6.093 3.873 8.764 -0.2120 -0.3342 -0.6727 7561TIP3 OH279256 11.277 4.372 10.021 0.0602 -0.5475 -0.1530 7561TIP3 H179257 11.202 4.415 10.062 0.2124 -0.6562 0.2474 7561TIP3 H279258 11.253 4.363 9.929 0.7118 1.9804 -0.6597 7562TIP3 OH279259 4.992 9.502 10.565 -0.2588 0.4991 0.4579 7562TIP3 H179260 5.032 9.550 10.493 -1.8050 0.6456 -0.3360 7562TIP3 H279261 4.993 9.411 10.537 0.3855 0.3767 0.8626 7563TIP3 OH279262 5.573 6.936 9.826 -0.0744 0.7595 -0.8158 7563TIP3 H179263 5.653 6.968 9.784 0.8517 -0.3155 0.0371 7563TIP3 H279264 5.527 6.888 9.758 1.5870 -1.2877 -0.6119 7564TIP3 OH279265 7.473 5.928 10.819 0.0326 0.3261 -0.2262 7564TIP3 H179266 7.426 5.867 10.762 -0.5074 0.3973 0.1362 7564TIP3 H279267 7.498 5.876 10.895 1.0806 0.1401 -0.6887 7565TIP3 OH279268 2.553 2.019 9.542 -0.1039 0.3435 0.3497 7565TIP3 H179269 2.623 2.075 9.509 -0.8848 0.9409 -0.3547 7565TIP3 H279270 2.554 1.942 9.485 0.3491 0.0778 0.7112 7566TIP3 OH279271 8.618 5.517 9.647 -0.2122 -0.0863 0.2198 7566TIP3 H179272 8.644 5.569 9.571 0.4797 -1.5229 -0.5754 7566TIP3 H279273 8.700 5.498 9.693 0.0132 -2.8800 -1.1344 7567TIP3 OH279274 8.481 2.847 2.573 -0.2822 0.6397 0.0501 7567TIP3 H179275 8.460 2.922 2.629 0.6365 2.1607 -1.5427 7567TIP3 H279276 8.569 2.820 2.601 -0.9085 -0.3937 1.1343 7568TIP3 OH279277 0.563 0.417 9.108 0.1567 0.9055 -0.1684 7568TIP3 H179278 0.590 0.452 9.022 3.1052 1.1953 0.7439 7568TIP3 H279279 0.534 0.328 9.089 0.1413 1.1704 -1.5416 7569TIP3 OH279280 5.560 10.437 11.232 0.3799 -0.5548 -0.3934 7569TIP3 H179281 5.654 10.433 11.214 0.3186 -0.5979 -0.7109 7569TIP3 H279282 5.541 10.530 11.244 0.3046 -0.4637 -1.2030 7570TIP3 OH279283 6.856 10.102 12.915 -0.4147 0.3729 -0.0870 7570TIP3 H179284 6.950 10.085 12.912 -0.1692 1.5531 0.3638 7570TIP3 H279285 6.818 10.021 12.949 0.3097 -0.5111 -1.3027 7571TIP3 OH279286 4.935 1.449 2.274 0.6027 0.3058 0.1809 7571TIP3 H179287 4.917 1.368 2.226 -0.2842 0.4586 0.2408 7571TIP3 H279288 4.876 1.513 2.236 1.1562 0.8765 0.2757 7572TIP3 OH279289 9.487 0.569 12.125 0.4302 -0.7314 -0.5752 7572TIP3 H179290 9.467 0.584 12.032 -0.1357 -0.3903 -0.4034 7572TIP3 H279291 9.577 0.536 12.125 0.5404 -0.4446 -1.2220 7573TIP3 OH279292 7.088 4.446 11.977 0.0789 -0.2954 -0.0357 7573TIP3 H179293 7.014 4.391 12.002 -0.0256 0.1075 0.5308 7573TIP3 H279294 7.137 4.460 12.058 0.2051 0.3038 -0.2106 7574TIP3 OH279295 1.812 1.112 9.326 0.4209 0.0357 0.4180 7574TIP3 H179296 1.787 1.204 9.328 1.1763 0.3301 -1.3641 7574TIP3 H279297 1.858 1.097 9.408 0.9606 1.4717 0.4017 7575TIP3 OH279298 0.097 11.170 13.502 0.1594 0.1813 0.2460 7575TIP3 H179299 0.094 11.169 13.597 -2.7135 2.3240 0.2984 7575TIP3 H279300 0.051 11.091 13.474 0.0449 0.1068 0.6512 7576TIP3 OH279301 10.764 9.098 8.350 -0.4534 -0.2845 0.3614 7576TIP3 H179302 10.822 9.109 8.275 0.5980 -1.2536 0.9909 7576TIP3 H279303 10.803 9.026 8.400 0.2002 1.7141 3.0164 7577TIP3 OH279304 0.634 8.914 11.104 -0.2447 0.2946 -0.2216 7577TIP3 H179305 0.640 9.010 11.110 -0.3962 0.2923 -0.0250 7577TIP3 H279306 0.690 8.882 11.175 1.2158 0.2093 -1.3620 7578TIP3 OH279307 10.062 2.839 12.636 0.2694 0.9401 -0.4917 7578TIP3 H179308 10.084 2.754 12.674 1.0622 0.7764 -1.2951 7578TIP3 H279309 9.997 2.818 12.569 1.1995 0.8268 -1.3784 7579TIP3 OH279310 11.415 2.198 3.992 -0.8996 -0.2762 -1.1216 7579TIP3 H179311 11.489 2.218 4.049 -1.3700 -0.1967 -0.5335 7579TIP3 H279312 11.455 2.156 3.915 -0.3586 -1.3782 -0.2636 7580TIP3 OH279313 6.987 8.168 8.349 0.3255 -0.1750 -0.2640 7580TIP3 H179314 7.044 8.244 8.342 0.0365 0.1956 1.0846 7580TIP3 H279315 6.899 8.202 8.329 0.2925 -0.3131 -0.3565 7581TIP3 OH279316 9.221 1.244 9.451 0.3002 0.4913 -0.3672 7581TIP3 H179317 9.207 1.261 9.358 -1.3597 0.8664 -0.0832 7581TIP3 H279318 9.285 1.173 9.453 1.1864 1.2132 -1.7600 7582TIP3 OH279319 7.038 9.211 0.275 0.4154 -0.1802 0.0675 7582TIP3 H179320 7.093 9.234 0.200 0.0415 1.8065 0.3667 7582TIP3 H279321 7.073 9.261 0.348 -1.2450 0.5185 0.4452 7583TIP3 OH279322 2.153 2.482 9.206 0.3563 -0.0239 -0.1153 7583TIP3 H179323 2.235 2.510 9.165 0.5445 0.4719 0.5864 7583TIP3 H279324 2.146 2.534 9.286 -0.6801 -0.0182 -0.1929 7584TIP3 OH279325 1.434 5.113 12.238 -0.1677 0.0586 -0.1894 7584TIP3 H179326 1.427 5.143 12.329 -1.4744 -0.4031 -0.1058 7584TIP3 H279327 1.508 5.052 12.238 0.7894 1.1934 0.2245 7585TIP3 OH279328 9.318 8.513 9.422 0.2344 0.0530 -0.2329 7585TIP3 H179329 9.396 8.463 9.400 1.0879 0.5287 1.5363 7585TIP3 H279330 9.258 8.498 9.349 1.9364 -0.3965 -1.5930 7586TIP3 OH279331 0.732 10.296 10.474 0.2401 0.6927 0.1749 7586TIP3 H179332 0.826 10.314 10.470 0.0942 1.2945 -0.8035 7586TIP3 H279333 0.716 10.235 10.402 -0.2031 1.0369 -0.0266 7587TIP3 OH279334 0.108 5.700 11.215 0.0138 0.3920 -0.0420 7587TIP3 H179335 0.093 5.789 11.181 0.0153 -0.3306 -2.0192 7587TIP3 H279336 0.033 5.650 11.185 0.0456 -0.3191 1.0196 7588TIP3 OH279337 6.222 1.844 11.689 0.1017 -0.5918 -0.2418 7588TIP3 H179338 6.280 1.907 11.646 0.5978 -0.5060 0.5335 7588TIP3 H279339 6.193 1.889 11.768 1.4695 -1.7854 0.9910 7589TIP3 OH279340 6.061 3.740 0.911 0.9048 0.2893 -0.3884 7589TIP3 H179341 6.112 3.803 0.961 -0.1352 0.5776 0.3368 7589TIP3 H279342 6.075 3.765 0.820 3.1521 -0.4900 -0.3255 7590TIP3 OH279343 7.228 10.245 11.468 0.1708 0.0136 0.0229 7590TIP3 H179344 7.137 10.216 11.475 0.7321 -1.7646 0.5366 7590TIP3 H279345 7.265 10.229 11.555 0.9403 0.8477 -0.1443 7591TIP3 OH279346 7.738 3.866 10.904 0.3046 -0.2607 0.4272 7591TIP3 H179347 7.721 3.947 10.953 0.7120 -0.8573 1.5932 7591TIP3 H279348 7.652 3.840 10.870 -0.5739 -1.2593 3.1170 7592TIP3 OH279349 6.329 10.295 8.745 0.2340 0.3412 -0.0663 7592TIP3 H179350 6.405 10.303 8.686 0.8050 0.0020 0.6161 7592TIP3 H279351 6.254 10.317 8.689 1.0011 3.0200 -0.2091 7593TIP3 OH279352 9.949 8.947 10.720 0.4810 -0.0558 0.0146 7593TIP3 H179353 10.017 9.001 10.682 2.0287 -0.6314 1.8090 7593TIP3 H279354 9.996 8.873 10.760 -1.1389 -0.3481 1.5257 7594TIP3 OH279355 10.779 8.043 12.602 -0.4004 0.1768 0.7679 7594TIP3 H179356 10.762 8.064 12.511 -1.2529 0.9142 1.0839 7594TIP3 H279357 10.866 8.003 12.602 0.0622 1.1409 -0.2219 7595TIP3 OH279358 10.875 7.590 9.563 -0.2544 -0.1360 0.9407 7595TIP3 H179359 10.884 7.516 9.503 -0.5135 -0.0492 0.7947 7595TIP3 H279360 10.960 7.635 9.557 0.2437 -0.9397 1.7337 7596TIP3 OH279361 8.671 8.697 11.638 -0.4836 0.2505 -0.1788 7596TIP3 H179362 8.700 8.709 11.548 -2.8899 1.4300 -0.8546 7596TIP3 H279363 8.752 8.680 11.687 0.9508 0.3414 -2.4021 7597TIP3 OH279364 0.604 1.431 3.856 0.2356 -0.5513 -0.5969 7597TIP3 H179365 0.640 1.442 3.944 0.2324 0.5311 -0.7113 7597TIP3 H279366 0.635 1.345 3.828 -0.4033 -1.2444 0.7417 7598TIP3 OH279367 7.153 5.020 9.994 -0.3187 -0.6225 0.0385 7598TIP3 H179368 7.183 5.037 10.083 0.1299 -1.1715 -0.0008 7598TIP3 H279369 7.188 4.933 9.973 0.2991 -0.1367 -0.9935 7599TIP3 OH279370 10.014 10.611 11.500 -0.0093 0.2170 0.1062 7599TIP3 H179371 9.958 10.538 11.473 -2.4833 1.8188 0.6389 7599TIP3 H279372 10.026 10.663 11.421 -1.4365 1.2132 0.5210 7600TIP3 OH279373 5.899 9.761 9.721 -0.0382 0.1852 -0.1232 7600TIP3 H179374 5.949 9.772 9.640 -0.2551 1.1282 -0.1443 7600TIP3 H279375 5.811 9.735 9.692 -0.5391 1.9322 -0.3108 7601TIP3 OH279376 7.985 4.637 8.467 0.3304 0.0205 -0.7860 7601TIP3 H179377 8.066 4.687 8.457 0.3655 -0.2674 -2.0622 7601TIP3 H279378 8.014 4.548 8.486 0.2708 0.5299 2.2684 7602TIP3 OH279379 7.870 11.413 12.638 0.3862 -0.2586 0.1299 7602TIP3 H179380 7.960 11.397 12.666 0.5782 -0.1277 -0.4009 7602TIP3 H279381 7.879 11.467 12.559 -0.1751 0.4792 0.5592 7603TIP3 OH279382 9.319 9.732 0.120 0.0112 -0.0653 -0.1675 7603TIP3 H179383 9.228 9.741 0.090 -0.6410 0.0115 1.7327 7603TIP3 H279384 9.320 9.770 0.207 1.4089 -1.8551 0.6732 7604TIP3 OH279385 0.063 2.608 12.491 0.0006 -0.0411 0.1991 7604TIP3 H179386 0.055 2.580 12.400 3.7987 -0.0331 -0.2883 7604TIP3 H279387 0.094 2.699 12.486 1.1790 -0.3407 1.4013 7605TIP3 OH279388 8.446 11.634 10.623 -0.5903 0.0694 0.4653 7605TIP3 H179389 8.428 11.569 10.691 0.3875 0.5017 1.1690 7605TIP3 H279390 8.360 11.667 10.597 -0.9731 0.1765 1.7914 7606TIP3 OH279391 5.833 3.938 11.049 -0.0053 -0.2181 -0.1786 7606TIP3 H179392 5.818 3.949 10.955 1.0064 -1.5739 -0.5371 7606TIP3 H279393 5.756 3.891 11.080 0.1455 -0.7131 -0.5467 7607TIP3 OH279394 8.998 4.134 9.263 -0.2597 0.0947 0.6385 7607TIP3 H179395 9.012 4.228 9.281 -0.1276 0.2378 -0.1968 7607TIP3 H279396 9.061 4.090 9.320 -2.0335 0.3581 2.9931 7608TIP3 OH279397 10.683 2.034 0.675 0.3535 -0.1166 0.5823 7608TIP3 H179398 10.734 2.067 0.749 -1.8440 -0.5369 2.3767 7608TIP3 H279399 10.661 2.113 0.624 2.5636 0.0848 -0.1634 7609TIP3 OH279400 7.443 8.182 10.493 0.5724 -0.1634 0.0647 7609TIP3 H179401 7.360 8.166 10.538 0.0877 -0.1203 -0.7876 7609TIP3 H279402 7.428 8.261 10.442 -0.0357 -1.9352 -2.7492 7610TIP3 OH279403 3.404 5.228 9.919 -0.1317 -0.2480 0.6610 7610TIP3 H179404 3.311 5.241 9.898 0.1740 1.2438 0.1113 7610TIP3 H279405 3.405 5.151 9.976 -1.8624 0.5384 1.8510 7611TIP3 OH279406 9.598 1.123 2.785 -0.5400 -0.4168 -0.5301 7611TIP3 H179407 9.687 1.090 2.773 -0.1298 0.9879 -1.6247 7611TIP3 H279408 9.587 1.127 2.880 0.5820 -0.5673 -0.3740 7612TIP3 OH279409 2.889 7.742 12.151 -0.4315 -0.1327 0.3103 7612TIP3 H179410 2.897 7.746 12.246 1.9947 1.4879 0.1264 7612TIP3 H279411 2.796 7.759 12.134 -0.8889 -0.3733 2.3780 7613TIP3 OH279412 6.759 4.278 0.518 -0.3218 0.5156 -0.7271 7613TIP3 H179413 6.791 4.360 0.555 -0.8962 0.5385 -0.2761 7613TIP3 H279414 6.669 4.270 0.550 -0.0164 -0.6839 -0.0898 7614TIP3 OH279415 8.150 11.167 9.962 0.4000 0.0519 0.4758 7614TIP3 H179416 8.062 11.195 9.987 0.2807 -1.1178 1.4535 7614TIP3 H279417 8.151 11.073 9.981 1.6729 -0.0616 -0.0885 7615TIP3 OH279418 5.896 10.772 9.856 -0.0378 -0.3690 -0.2825 7615TIP3 H179419 5.874 10.679 9.867 1.4167 -0.7947 -0.7506 7615TIP3 H279420 5.871 10.793 9.766 0.9897 -0.7258 -0.6631 7616TIP3 OH279421 5.613 10.740 12.306 -0.1230 0.0125 0.1281 7616TIP3 H179422 5.549 10.790 12.357 0.0015 0.7121 -0.3805 7616TIP3 H279423 5.634 10.797 12.232 -1.7248 -1.7057 -1.7813 7617TIP3 OH279424 5.069 9.212 13.119 0.0925 0.0172 -0.4907 7617TIP3 H179425 5.102 9.270 13.187 -0.1620 1.2369 -1.3706 7617TIP3 H279426 5.125 9.135 13.124 -0.3500 -0.2244 1.5287 7618TIP3 OH279427 10.192 11.465 12.224 -0.2686 -0.1053 0.1552 7618TIP3 H179428 10.146 11.517 12.291 0.5003 -0.1449 0.7283 7618TIP3 H279429 10.130 11.460 12.152 -0.8293 0.5886 0.5647 7619TIP3 OH279430 9.801 8.891 12.126 -0.3317 -0.1425 -0.1218 7619TIP3 H179431 9.821 8.865 12.036 2.0093 0.4673 0.1592 7619TIP3 H279432 9.771 8.810 12.168 -0.0988 -0.7419 -1.0845 7620TIP3 OH279433 7.755 9.971 0.016 -0.3075 -0.7799 -0.2659 7620TIP3 H179434 7.685 9.955 0.079 0.3613 0.6105 0.8750 7620TIP3 H279435 7.724 9.929 -0.064 -1.5036 -1.9750 0.7671 7621TIP3 OH279436 2.710 8.088 8.770 -0.0776 -0.8382 0.1805 7621TIP3 H179437 2.769 8.157 8.801 -0.2311 -0.1685 -0.9812 7621TIP3 H279438 2.631 8.134 8.743 -0.1965 -1.4622 -0.5741 7622TIP3 OH279439 11.565 1.809 8.709 0.0039 0.0763 -0.1437 7622TIP3 H179440 11.478 1.789 8.676 0.5068 -0.9365 -0.9184 7622TIP3 H279441 11.593 1.728 8.753 0.6141 0.3273 -0.0555 7623TIP3 OH279442 1.218 8.874 13.164 -0.2303 1.0507 -0.8719 7623TIP3 H179443 1.238 8.800 13.106 2.5988 0.9517 0.0720 7623TIP3 H279444 1.234 8.840 13.252 2.5087 3.0624 -0.4677 7624TIP3 OH279445 0.785 6.140 12.643 -0.1377 0.1513 -0.3800 7624TIP3 H179446 0.756 6.050 12.650 0.5109 -0.0278 0.0943 7624TIP3 H279447 0.717 6.184 12.591 -0.1332 -0.7491 -1.1738 7625TIP3 OH279448 8.415 8.651 11.528 -0.5802 0.1774 0.1629 7625TIP3 H179449 8.503 8.657 11.566 -0.3707 -0.9632 -0.0974 7625TIP3 H279450 8.365 8.600 11.591 -0.3959 -1.1958 -0.7531 7626TIP3 OH279451 4.344 0.841 9.181 -0.0012 -0.1276 -0.2082 7626TIP3 H179452 4.265 0.895 9.191 0.0144 0.0443 -0.9311 7626TIP3 H279453 4.409 0.900 9.145 0.9938 0.1499 1.9113 7627TIP3 OH279454 9.404 8.661 10.951 -0.1365 -0.1095 -0.2239 7627TIP3 H179455 9.491 8.622 10.957 0.9769 2.0511 -1.0538 7627TIP3 H279456 9.348 8.591 10.918 0.9681 -1.9362 1.5791 7628TIP3 OH279457 1.328 6.874 4.165 0.0983 0.0023 0.1547 7628TIP3 H179458 1.401 6.850 4.108 0.5642 1.0535 0.2918 7628TIP3 H279459 1.344 6.825 4.245 0.9843 0.6441 0.3936 7629TIP3 OH279460 10.093 1.499 10.909 -0.4350 0.3315 0.2249 7629TIP3 H179461 10.154 1.527 10.841 -1.7738 0.6603 -0.8956 7629TIP3 H279462 10.078 1.578 10.962 2.5571 -0.5153 2.5707 7630TIP3 OH279463 7.502 0.338 0.567 0.1066 -0.2889 0.5157 7630TIP3 H179464 7.435 0.323 0.634 1.5335 2.3710 2.7489 7630TIP3 H279465 7.528 0.251 0.539 -2.8898 -1.4446 0.9492 7631TIP3 OH279466 4.562 7.940 12.400 0.0629 -0.0225 0.7713 7631TIP3 H179467 4.591 7.925 12.311 -1.3332 -0.9603 0.4441 7631TIP3 H279468 4.586 7.860 12.448 0.4637 0.3170 1.1447 7632TIP3 OH279469 3.465 4.801 3.875 0.3742 0.0474 -0.4081 7632TIP3 H179470 3.550 4.844 3.865 0.7669 -0.7126 -0.4835 7632TIP3 H279471 3.401 4.865 3.846 0.9531 0.5212 -0.6521 7633TIP3 OH279472 11.418 3.615 11.150 -0.5300 0.0920 0.0708 7633TIP3 H179473 11.483 3.684 11.134 -0.9289 0.4932 0.1676 7633TIP3 H279474 11.344 3.660 11.190 -1.9509 0.1160 -2.3626 7634TIP3 OH279475 9.687 10.128 11.057 0.2147 -0.1713 0.3608 7634TIP3 H179476 9.782 10.125 11.039 0.0661 -0.8059 -0.4100 7634TIP3 H279477 9.669 10.044 11.099 0.0161 -0.0047 0.6034 7635TIP3 OH279478 6.473 8.078 9.661 -0.0359 0.1320 -0.4066 7635TIP3 H179479 6.387 8.084 9.619 -0.4043 1.7865 0.4821 7635TIP3 H279480 6.522 8.014 9.608 -0.1486 2.6368 -3.8561 7636TIP3 OH279481 5.481 8.303 11.138 -0.2056 0.2669 0.4262 7636TIP3 H179482 5.415 8.252 11.186 0.0273 -0.6562 -0.2122 7636TIP3 H279483 5.564 8.267 11.168 -0.0301 0.4763 0.1897 7637TIP3 OH279484 10.209 0.233 9.781 0.1946 -0.6921 0.2405 7637TIP3 H179485 10.288 0.282 9.757 0.2010 -1.5019 -1.5684 7637TIP3 H279486 10.234 0.141 9.767 -1.0476 -0.9589 -0.3129 7638TIP3 OH279487 5.505 4.561 9.555 -0.4203 -0.0457 -0.2276 7638TIP3 H179488 5.478 4.471 9.540 0.5924 -0.2200 -1.1781 7638TIP3 H279489 5.518 4.567 9.650 2.0810 -1.7032 -0.3768 7639TIP3 OH279490 3.141 6.203 12.698 0.1842 0.6060 -0.3385 7639TIP3 H179491 3.129 6.181 12.606 -0.2135 0.4381 -0.2455 7639TIP3 H279492 3.236 6.210 12.709 0.1877 4.1201 -1.5783 7640TIP3 OH279493 6.280 2.500 12.641 0.3878 -0.2122 -0.2825 7640TIP3 H179494 6.271 2.538 12.729 -0.1409 1.0284 -0.8538 7640TIP3 H279495 6.193 2.468 12.620 0.5143 -0.5057 -0.3651 7641TIP3 OH279496 9.366 11.272 12.138 -0.6153 -0.3964 0.3116 7641TIP3 H179497 9.330 11.184 12.129 0.3961 -0.8482 0.6673 7641TIP3 H279498 9.460 11.261 12.140 -0.1062 1.0483 -4.2694 7642TIP3 OH279499 7.107 8.329 1.158 -0.2967 0.3320 -0.1726 7642TIP3 H179500 7.057 8.300 1.082 -1.2523 0.0196 0.5465 7642TIP3 H279501 7.198 8.332 1.128 -0.3990 -1.5467 -0.8247 7643TIP3 OH279502 8.166 1.162 2.733 0.0461 -0.5143 0.4172 7643TIP3 H179503 8.233 1.094 2.731 0.3102 -0.2547 0.2897 7643TIP3 H279504 8.176 1.203 2.819 1.0231 0.4738 -0.1377 7644TIP3 OH279505 7.195 1.796 8.547 -0.0786 0.7911 0.2139 7644TIP3 H179506 7.144 1.733 8.496 0.5600 -1.5780 2.2888 7644TIP3 H279507 7.280 1.797 8.504 0.2945 -0.7838 0.8397 7645TIP3 OH279508 10.349 10.065 10.107 0.0221 0.3441 -0.3607 7645TIP3 H179509 10.265 10.077 10.063 0.4298 3.0295 -0.5349 7645TIP3 H279510 10.412 10.058 10.035 0.1702 0.0100 -0.2032 7646TIP3 OH279511 0.721 11.345 11.007 -0.3147 -0.2301 -0.0978 7646TIP3 H179512 0.674 11.306 11.080 -1.2770 -0.2766 -0.7153 7646TIP3 H279513 0.725 11.438 11.027 1.6727 -0.5532 1.2105 7647TIP3 OH279514 4.685 0.307 9.305 -0.0294 -0.4317 0.3112 7647TIP3 H179515 4.715 0.241 9.242 1.1916 0.9175 -0.5854 7647TIP3 H279516 4.712 0.273 9.390 1.6086 -0.5908 -0.2378 7648TIP3 OH279517 8.340 10.839 9.924 0.5538 -0.4777 0.5106 7648TIP3 H179518 8.259 10.852 9.974 0.7437 -0.9736 0.9549 7648TIP3 H279519 8.409 10.870 9.982 0.7713 -0.9938 0.5291 7649TIP3 OH279520 5.599 7.205 9.410 0.3153 -0.3540 0.2369 7649TIP3 H179521 5.689 7.236 9.416 -0.3756 1.7114 0.5883 7649TIP3 H279522 5.584 7.194 9.316 0.6339 0.2433 0.1108 7650TIP3 OH279523 6.471 10.515 9.567 -0.1015 -0.2099 0.4457 7650TIP3 H179524 6.444 10.509 9.659 -1.4101 -0.6575 0.0455 7650TIP3 H279525 6.479 10.424 9.538 -0.0467 -0.0700 0.0130 7651TIP3 OH279526 3.844 10.203 11.802 -0.2380 -0.3251 -0.3384 7651TIP3 H179527 3.849 10.273 11.737 -0.6436 2.0802 2.0278 7651TIP3 H279528 3.919 10.147 11.783 0.2341 0.8477 -2.2337 7652TIP3 OH279529 10.534 7.155 11.838 -0.0991 -0.6411 0.1830 7652TIP3 H179530 10.484 7.127 11.915 0.9841 -0.7731 0.8489 7652TIP3 H279531 10.612 7.197 11.873 -0.7031 1.4646 -0.8310 7653TIP3 OH279532 10.261 7.568 10.705 -0.0089 -0.1609 0.4038 7653TIP3 H179533 10.302 7.568 10.792 -2.3881 -0.6869 1.6090 7653TIP3 H279534 10.271 7.659 10.675 1.7234 -0.2038 0.7514 7654TIP3 OH279535 8.997 3.486 12.093 -0.1925 -0.3189 0.8148 7654TIP3 H179536 8.951 3.546 12.151 -0.7837 -0.8129 0.8616 7654TIP3 H279537 9.061 3.541 12.048 -2.2024 0.8563 -0.8009 7655TIP3 OH279538 10.163 6.163 11.676 0.8657 -0.0271 -0.0112 7655TIP3 H179539 10.224 6.107 11.628 1.0827 1.8829 -2.1216 7655TIP3 H279540 10.171 6.249 11.635 -2.2425 0.6571 0.5301 7656TIP3 OH279541 10.632 0.879 13.375 -0.0741 -0.5665 -0.3343 7656TIP3 H179542 10.618 0.801 13.429 -0.0480 0.9464 1.9931 7656TIP3 H279543 10.549 0.926 13.377 0.7736 0.9704 0.9096 7657TIP3 OH279544 6.645 4.257 1.773 0.1302 -0.0836 0.0039 7657TIP3 H179545 6.647 4.342 1.731 -1.4541 0.3722 0.7664 7657TIP3 H279546 6.690 4.199 1.712 1.9680 1.4217 -0.1566 7658TIP3 OH279547 2.962 5.394 9.787 -0.8289 0.3291 0.1443 7658TIP3 H179548 2.991 5.460 9.724 -0.2300 -0.4530 -0.4260 7658TIP3 H279549 2.894 5.438 9.839 1.3108 2.2319 1.5283 7659TIP3 OH279550 7.628 8.494 12.132 -0.2817 -0.2202 -0.0351 7659TIP3 H179551 7.553 8.492 12.192 0.5179 1.8257 1.1610 7659TIP3 H279552 7.702 8.467 12.186 0.2269 0.1870 -0.5195 7660TIP3 OH279553 6.542 9.950 11.962 0.0003 0.0729 -0.3171 7660TIP3 H179554 6.513 10.039 11.942 0.3723 -0.0231 -1.3774 7660TIP3 H279555 6.630 9.944 11.925 0.2783 -0.5119 0.3965 7661TIP3 OH279556 0.617 4.505 12.466 0.2445 0.3959 0.7646 7661TIP3 H179557 0.583 4.498 12.377 2.3154 0.4952 -0.0924 7661TIP3 H279558 0.679 4.579 12.463 2.5972 -1.4071 1.4532 7662TIP3 OH279559 9.913 11.392 8.354 0.2660 0.0424 -0.2181 7662TIP3 H179560 9.879 11.341 8.281 -0.4131 2.3719 -1.6640 7662TIP3 H279561 9.840 11.451 8.377 1.5029 1.4443 0.2459 7663TIP3 OH279562 2.460 1.542 13.565 -0.4367 -0.0247 0.5324 7663TIP3 H179563 2.482 1.593 13.487 0.0140 -1.0060 -0.0039 7663TIP3 H279564 2.544 1.517 13.602 -0.6418 -0.7361 0.5378 7664TIP3 OH279565 9.094 1.360 10.473 0.3103 -0.4930 -0.2113 7664TIP3 H179566 9.114 1.318 10.389 -1.9972 0.5962 -1.4221 7664TIP3 H279567 9.178 1.370 10.516 1.4059 -2.4336 -1.7372 7665TIP3 OH279568 1.906 8.623 10.101 0.9618 -0.4199 0.2540 7665TIP3 H179569 1.895 8.574 10.019 -0.0017 -1.3475 0.9034 7665TIP3 H279570 1.828 8.678 10.106 1.1491 -0.1725 0.4186 7666TIP3 OH279571 6.377 11.017 9.035 0.3048 0.5990 0.6144 7666TIP3 H179572 6.323 10.944 9.002 2.1130 -0.2256 -0.7212 7666TIP3 H279573 6.458 10.975 9.063 0.9944 1.9985 0.7789 7667TIP3 OH279574 10.008 6.590 9.111 -0.5549 -0.6051 -0.2008 7667TIP3 H179575 10.086 6.620 9.159 -1.7746 -0.3617 1.7339 7667TIP3 H279576 10.035 6.505 9.074 0.0369 -1.5589 2.2016 7668TIP3 OH279577 10.936 4.317 13.119 -0.0594 -0.9451 0.5993 7668TIP3 H179578 11.002 4.248 13.121 0.3443 -0.6287 -0.8811 7668TIP3 H279579 10.924 4.336 13.026 -2.0789 -0.8393 0.8348 7669TIP3 OH279580 11.081 5.785 0.845 0.2200 0.1329 0.2728 7669TIP3 H179581 11.106 5.871 0.813 0.9681 -0.1519 0.0540 7669TIP3 H279582 11.063 5.733 0.766 1.6304 -0.4395 0.2920 7670TIP3 OH279583 9.284 7.276 10.734 0.0521 -0.2455 0.8364 7670TIP3 H179584 9.323 7.221 10.801 0.5269 -2.2678 -0.9937 7670TIP3 H279585 9.229 7.217 10.683 -2.7554 1.8208 1.1959 7671TIP3 OH279586 7.032 0.455 9.245 0.3929 -0.4540 0.6799 7671TIP3 H179587 6.960 0.437 9.185 0.9797 -0.6174 0.0162 7671TIP3 H279588 7.092 0.509 9.194 2.7449 -3.6482 -0.2274 7672TIP3 OH279589 6.984 3.125 12.404 -0.2755 -0.0569 -0.1194 7672TIP3 H179590 6.931 3.117 12.324 0.0156 -1.7028 -0.1930 7672TIP3 H279591 6.952 3.055 12.461 0.5442 0.1303 0.5940 7673TIP3 OH279592 7.944 5.038 9.928 0.8532 0.6548 -0.2709 7673TIP3 H179593 7.925 4.945 9.916 0.9092 0.5062 0.7050 7673TIP3 H279594 7.954 5.072 9.839 -1.2244 0.1642 -0.7602 7674TIP3 OH279595 10.887 0.389 10.495 -0.5395 -0.1456 -0.0445 7674TIP3 H179596 10.977 0.357 10.499 -1.0063 -1.4201 1.0295 7674TIP3 H279597 10.863 0.383 10.403 0.4771 0.2333 -0.3435 7675TIP3 OH279598 9.607 10.474 1.881 -0.2105 -0.1808 0.1366 7675TIP3 H179599 9.688 10.524 1.868 -0.6593 1.4862 2.8553 7675TIP3 H279600 9.635 10.395 1.928 0.0565 -0.6593 -0.8068 7676TIP3 OH279601 11.607 2.637 9.819 -0.3122 0.6424 0.5687 7676TIP3 H179602 11.569 2.714 9.863 3.3130 1.5106 2.5810 7676TIP3 H279603 11.700 2.643 9.837 0.3866 -3.3324 -0.7696 7677TIP3 OH279604 5.499 5.277 2.428 -0.2017 -0.0088 0.0553 7677TIP3 H179605 5.483 5.220 2.503 -0.4705 -0.5208 -0.3836 7677TIP3 H279606 5.484 5.221 2.352 -2.6011 1.1740 -0.4362 7678TIP3 OH279607 11.305 6.913 13.207 0.1260 0.1982 0.6319 7678TIP3 H179608 11.256 6.949 13.132 2.5700 -0.4668 -1.4242 7678TIP3 H279609 11.376 6.975 13.221 2.1111 -1.7098 -0.4002 7679TIP3 OH279610 6.053 11.642 9.448 0.0288 0.3011 0.1151 7679TIP3 H179611 6.122 11.592 9.404 -0.3882 -0.0109 -0.1986 7679TIP3 H279612 5.986 11.577 9.469 0.4446 0.3490 1.7067 7680TIP3 OH279613 8.399 0.751 2.003 -0.1572 -0.4710 0.6172 7680TIP3 H179614 8.486 0.716 2.022 -0.0299 -1.4577 -1.4986 7680TIP3 H279615 8.411 0.800 1.922 -1.5583 -0.5895 0.3268 7681TIP3 OH279616 9.900 5.111 12.770 -0.3592 0.5743 -0.2596 7681TIP3 H179617 9.827 5.122 12.832 -0.1774 0.2106 0.0229 7681TIP3 H279618 9.947 5.194 12.774 -1.8703 1.5888 -1.9172 7682TIP3 OH279619 8.684 8.650 0.009 -0.7063 -0.0782 0.3815 7682TIP3 H179620 8.695 8.556 -0.006 0.5932 -0.1363 1.5504 7682TIP3 H279621 8.591 8.661 0.029 -1.0361 -0.9815 -0.5774 7683TIP3 OH279622 4.662 11.005 0.882 -0.1060 0.0357 0.3186 7683TIP3 H179623 4.598 10.933 0.882 -0.5011 0.3852 1.0555 7683TIP3 H279624 4.623 11.071 0.825 -0.4311 0.2767 0.8229 7684TIP3 OH279625 0.998 7.971 3.599 -0.2848 0.0805 0.0354 7684TIP3 H179626 0.989 7.896 3.659 -1.6998 0.5899 0.5142 7684TIP3 H279627 0.984 8.047 3.655 1.9964 0.7897 -0.2847 7685TIP3 OH279628 8.384 10.967 11.705 0.0558 0.0299 0.5285 7685TIP3 H179629 8.473 10.997 11.726 0.1350 1.1542 -1.2253 7685TIP3 H279630 8.367 10.898 11.769 1.5149 0.9617 2.0064 7686TIP3 OH279631 2.894 9.377 12.974 -0.2393 -0.0381 0.1129 7686TIP3 H179632 2.938 9.309 13.024 3.1616 1.3261 -0.7393 7686TIP3 H279633 2.808 9.341 12.955 -0.2379 -2.1942 3.4566 7687TIP3 OH279634 11.255 1.462 9.720 0.6154 -0.0818 -0.3237 7687TIP3 H179635 11.324 1.493 9.662 0.4701 -0.3355 -0.6345 7687TIP3 H279636 11.298 1.451 9.805 0.2475 2.9577 0.3707 7688TIP3 OH279637 9.722 0.354 9.703 0.6301 0.0925 0.7731 7688TIP3 H179638 9.704 0.396 9.787 1.1592 0.8709 0.5031 7688TIP3 H279639 9.809 0.385 9.678 -0.1414 1.1221 -0.8083 7689TIP3 OH279640 2.566 10.937 4.770 -0.5544 -0.0950 -0.1215 7689TIP3 H179641 2.502 10.967 4.835 0.2128 0.5302 0.3602 7689TIP3 H279642 2.623 11.013 4.756 -0.3614 -0.4075 -1.1012 7690TIP3 OH279643 1.836 10.442 11.634 0.2357 -0.4370 0.3412 7690TIP3 H179644 1.868 10.379 11.700 -1.5522 -1.9483 -0.1586 7690TIP3 H279645 1.865 10.527 11.667 0.1328 -1.2222 2.6443 7691TIP3 OH279646 10.783 10.288 13.331 -0.0197 -0.8308 -0.1747 7691TIP3 H179647 10.814 10.225 13.396 -1.3110 -1.4448 -0.1326 7691TIP3 H279648 10.842 10.363 13.341 0.2153 -1.1771 1.2358 7692TIP3 OH279649 1.144 6.730 0.805 -0.0625 -0.0594 -0.1134 7692TIP3 H179650 1.078 6.678 0.851 0.6622 -0.2954 0.6608 7692TIP3 H279651 1.150 6.811 0.855 -0.4912 0.3863 -0.7694 7693TIP3 OH279652 5.642 6.161 1.659 0.0056 -0.4388 -0.0109 7693TIP3 H179653 5.732 6.159 1.628 -0.0143 -2.6215 -0.0907 7693TIP3 H279654 5.635 6.243 1.709 0.5917 2.2577 -3.9213 7694TIP3 OH279655 0.609 5.490 9.702 -0.2487 -0.7165 0.3888 7694TIP3 H179656 0.605 5.547 9.778 -1.0701 -0.2338 -0.0094 7694TIP3 H279657 0.521 5.493 9.664 0.0021 -1.3621 -0.2833 7695TIP3 OH279658 0.219 11.631 12.839 -0.0776 0.4577 -0.5178 7695TIP3 H179659 0.201 11.539 12.822 0.6461 0.1935 0.1183 7695TIP3 H279660 0.151 11.658 12.900 -0.4147 0.4037 -0.8669 7696TIP3 OH279661 9.247 8.554 8.021 0.0637 -0.2216 0.3004 7696TIP3 H179662 9.317 8.579 8.080 0.7639 1.0747 -1.0081 7696TIP3 H279663 9.168 8.556 8.075 0.8974 -0.7497 1.5654 7697TIP3 OH279664 10.914 9.660 9.557 0.1009 0.0034 0.1859 7697TIP3 H179665 10.923 9.714 9.479 0.2375 -0.2965 -0.0082 7697TIP3 H279666 10.948 9.714 9.629 -0.9065 0.6528 0.1954 7698TIP3 OH279667 10.478 3.246 8.592 -0.0714 0.2848 0.0164 7698TIP3 H179668 10.484 3.198 8.674 0.3300 -0.4081 -0.4130 7698TIP3 H279669 10.562 3.292 8.584 -0.6512 1.4996 0.6825 7699TIP3 OH279670 3.853 3.917 10.249 0.4375 -0.3187 0.0723 7699TIP3 H179671 3.876 3.882 10.163 -2.0951 0.5648 -1.0567 7699TIP3 H279672 3.909 3.994 10.259 0.7260 -0.3941 -0.8434 7700TIP3 OH279673 6.202 9.265 0.190 -0.2870 -0.4981 0.1797 7700TIP3 H179674 6.192 9.328 0.261 -1.3842 0.5321 -0.8358 7700TIP3 H279675 6.192 9.317 0.110 -0.7231 -1.8738 -0.7005 7701TIP3 OH279676 4.840 5.911 11.526 0.4206 0.7086 0.1943 7701TIP3 H179677 4.806 5.837 11.577 0.6951 0.2447 -0.2888 7701TIP3 H279678 4.794 5.906 11.443 2.5974 -0.7685 -1.0180 7702TIP3 OH279679 11.402 6.314 3.588 0.3532 0.0310 -0.0478 7702TIP3 H179680 11.337 6.320 3.658 -0.3568 1.1715 -0.7633 7702TIP3 H279681 11.402 6.222 3.562 -1.3998 0.0910 -0.3951 7703TIP3 OH279682 11.289 5.964 1.872 0.3262 -0.0321 0.2449 7703TIP3 H179683 11.303 6.055 1.897 1.6085 -0.2689 0.4706 7703TIP3 H279684 11.377 5.931 1.852 -0.3771 -0.4794 -2.5392 7704TIP3 OH279685 6.842 11.417 9.197 -0.7103 -0.1823 -0.2706 7704TIP3 H179686 6.855 11.498 9.149 0.4934 -0.3266 -0.2169 7704TIP3 H279687 6.788 11.442 9.272 -0.4972 0.5292 -0.3485 7705TIP3 OH279688 8.570 2.310 11.337 0.1985 -0.0205 0.1648 7705TIP3 H179689 8.641 2.309 11.272 1.2391 0.4662 1.2532 7705TIP3 H279690 8.506 2.248 11.303 0.4943 0.5346 -1.5483 7706TIP3 OH279691 5.442 4.688 0.547 0.2974 0.8971 -0.1667 7706TIP3 H179692 5.374 4.634 0.587 0.8474 0.9693 0.9137 7706TIP3 H279693 5.396 4.765 0.515 -0.0394 1.2784 1.1974 7707TIP3 OH279694 1.294 3.363 9.501 -0.2620 0.0748 -0.0957 7707TIP3 H179695 1.249 3.398 9.424 0.6136 -1.2242 -1.2456 7707TIP3 H279696 1.248 3.402 9.575 -0.5857 2.0698 -1.2557 7708TIP3 OH279697 3.493 1.830 9.856 0.6568 0.3085 -0.6851 7708TIP3 H179698 3.463 1.743 9.880 1.5055 0.6996 2.1486 7708TIP3 H279699 3.414 1.884 9.862 0.7736 0.3555 1.4119 7709TIP3 OH279700 9.589 11.377 1.045 0.3038 -0.2042 -0.3976 7709TIP3 H179701 9.510 11.358 1.096 -0.2425 -0.8993 -1.4600 7709TIP3 H279702 9.592 11.473 1.041 0.1890 -0.1471 0.6660 7710TIP3 OH279703 8.453 10.374 9.831 0.0472 0.4020 0.8261 7710TIP3 H179704 8.407 10.443 9.785 0.7997 -0.2887 -1.0658 7710TIP3 H279705 8.412 10.293 9.801 1.5306 -0.1473 0.1246 7711TIP3 OH279706 3.578 2.373 12.238 0.5996 -1.2285 -0.2252 7711TIP3 H179707 3.550 2.463 12.253 1.1437 -1.0655 -0.1594 7711TIP3 H279708 3.530 2.321 12.303 -0.5333 -1.1392 -0.9716 7712TIP3 OH279709 1.812 7.706 12.125 -0.1497 0.4894 0.4571 7712TIP3 H179710 1.785 7.788 12.083 1.1166 1.7111 1.8801 7712TIP3 H279711 1.849 7.653 12.055 -0.1899 1.5105 -0.3515 7713TIP3 OH279712 3.503 0.238 13.129 0.5271 0.3597 0.1345 7713TIP3 H179713 3.461 0.317 13.162 0.5941 0.9234 -1.0815 7713TIP3 H279714 3.432 0.174 13.121 0.4125 0.4006 0.7692 7714TIP3 OH279715 8.790 8.711 10.209 -0.0837 -0.3386 -0.6583 7714TIP3 H179716 8.728 8.768 10.165 -1.3531 -2.2190 -1.4600 7714TIP3 H279717 8.867 8.766 10.224 -1.9402 2.1238 0.5045 7715TIP3 OH279718 0.799 1.446 9.941 0.1696 0.7024 -0.3718 7715TIP3 H179719 0.728 1.396 9.900 0.0984 0.7488 -0.3051 7715TIP3 H279720 0.821 1.514 9.877 0.4624 0.4099 -0.5871 7716TIP3 OH279721 11.017 6.991 0.302 0.4010 0.4889 -0.2687 7716TIP3 H179722 10.949 6.970 0.238 1.3888 -2.4598 -0.5024 7716TIP3 H279723 11.091 7.022 0.248 -0.0580 1.7903 -0.1774 7717TIP3 OH279724 10.147 10.705 9.194 0.6408 -0.4504 -0.6753 7717TIP3 H179725 10.071 10.756 9.222 0.6022 -1.0656 0.4147 7717TIP3 H279726 10.110 10.624 9.161 0.7165 0.0993 -2.1563 7718TIP3 OH279727 3.704 1.033 2.120 -0.2677 -0.0335 0.0332 7718TIP3 H179728 3.634 0.978 2.156 0.0834 -0.8583 -0.5015 7718TIP3 H279729 3.663 1.078 2.046 -0.6431 0.6784 0.6659 7719TIP3 OH279730 6.014 2.008 10.947 -0.3314 -0.2476 -0.1549 7719TIP3 H179731 5.995 2.063 10.871 -0.0837 -0.8957 -0.7036 7719TIP3 H279732 5.928 1.988 10.984 -0.4301 0.3713 -0.0499 7720TIP3 OH279733 5.750 1.472 2.729 -0.2414 0.4389 0.0459 7720TIP3 H179734 5.821 1.479 2.664 0.6992 -0.1160 0.9777 7720TIP3 H279735 5.786 1.415 2.797 -2.5254 -2.1468 -0.7127 7721TIP3 OH279736 4.793 8.606 0.272 -0.0366 0.2881 -0.5101 7721TIP3 H179737 4.699 8.621 0.266 -0.3267 0.3257 2.5448 7721TIP3 H279738 4.832 8.693 0.267 0.0592 0.1763 -3.2808 7722TIP3 OH279739 0.313 2.339 11.185 0.2168 0.5466 0.1311 7722TIP3 H179740 0.343 2.418 11.230 1.1899 0.2544 0.0186 7722TIP3 H279741 0.319 2.361 11.092 1.0864 0.1401 0.0835 7723TIP3 OH279742 0.701 10.893 9.191 0.0857 0.1135 -0.5957 7723TIP3 H179743 0.762 10.958 9.226 -0.1785 1.2471 -2.1388 7723TIP3 H279744 0.730 10.810 9.229 -0.8696 1.3331 3.2132 7724TIP3 OH279745 7.525 4.752 12.209 -0.0030 -0.4395 -0.1962 7724TIP3 H179746 7.500 4.666 12.176 -1.8757 0.0862 -0.2416 7724TIP3 H279747 7.473 4.764 12.288 -0.3130 0.9335 -0.5786 7725TIP3 OH279748 8.379 7.310 11.651 0.4347 -0.6054 0.0302 7725TIP3 H179749 8.348 7.221 11.670 0.1896 -0.5640 -0.1678 7725TIP3 H279750 8.422 7.303 11.566 -0.0673 -0.4277 -0.2438 7726TIP3 OH279751 9.559 4.782 8.869 0.4977 -0.6282 0.1630 7726TIP3 H179752 9.515 4.788 8.784 -1.1071 -0.2840 0.9642 7726TIP3 H279753 9.632 4.843 8.862 -0.9564 1.1998 -0.2448 7727TIP3 OH279754 7.971 8.425 8.608 -0.5307 0.5042 -0.4230 7727TIP3 H179755 7.928 8.346 8.577 0.8250 -1.0810 1.4895 7727TIP3 H279756 7.902 8.475 8.652 -1.4003 0.4328 -1.6580 7728TIP3 OH279757 5.969 11.042 10.866 -0.1527 0.2030 -0.0015 7728TIP3 H179758 5.880 11.079 10.872 0.1836 1.3292 -1.5277 7728TIP3 H279759 5.988 11.039 10.773 0.6098 -2.0973 0.1609 7729TIP3 OH279760 6.580 11.265 8.966 0.3689 -0.4341 -0.3515 7729TIP3 H179761 6.601 11.243 8.875 0.9770 -1.0594 -0.0686 7729TIP3 H279762 6.485 11.259 8.971 0.2240 0.7137 -1.2235 7730TIP3 OH279763 6.439 6.889 1.262 -0.5083 0.6167 0.7591 7730TIP3 H179764 6.535 6.892 1.265 -0.2245 -3.2365 0.1983 7730TIP3 H279765 6.417 6.929 1.178 1.2017 -3.0853 -1.7374 7731TIP3 OH279766 4.878 11.193 9.466 -0.0887 -0.0869 0.0987 7731TIP3 H179767 4.928 11.120 9.502 0.6074 -0.4846 -1.6180 7731TIP3 H279768 4.931 11.227 9.395 -1.4610 0.6149 -0.6331 7732TIP3 OH279769 2.651 9.239 4.704 0.1830 -0.6745 -0.1692 7732TIP3 H179770 2.590 9.259 4.775 -0.7421 -0.1886 -1.0585 7732TIP3 H279771 2.655 9.144 4.700 0.3098 -0.7039 0.5750 7733TIP3 OH279772 5.068 5.783 2.430 -0.4619 -0.4945 -0.0585 7733TIP3 H179773 5.030 5.749 2.511 -0.3643 -2.1411 -0.6691 7733TIP3 H279774 5.074 5.707 2.372 2.3562 -0.0402 -0.5186 7734TIP3 OH279775 11.091 6.261 12.253 -0.1361 -0.9144 -0.3756 7734TIP3 H179776 11.183 6.283 12.240 -0.3145 -0.8441 -1.6011 7734TIP3 H279777 11.080 6.178 12.206 -1.4571 0.7428 -3.2812 7735TIP3 OH279778 1.147 9.965 10.907 -0.6045 -0.2811 0.1754 7735TIP3 H179779 1.112 9.991 10.822 -1.1750 -0.5669 0.3189 7735TIP3 H279780 1.175 9.874 10.894 -1.3539 -0.5603 0.4862 7736TIP3 OH279781 11.345 5.403 11.920 -0.1441 0.1818 -0.0367 7736TIP3 H179782 11.334 5.439 11.832 -1.8148 -0.1945 -0.0149 7736TIP3 H279783 11.396 5.469 11.966 1.0644 0.2313 -1.3630 7737TIP3 OH279784 7.822 11.540 2.442 0.6677 -0.2890 -0.0797 7737TIP3 H179785 7.859 11.453 2.453 -3.5293 -2.3442 0.0050 7737TIP3 H279786 7.774 11.535 2.359 -2.4522 0.6420 1.4840 7738TIP3 OH279787 8.028 11.430 11.081 -0.3371 0.0307 0.7290 7738TIP3 H179788 7.959 11.377 11.042 1.4734 -1.7543 -0.2617 7738TIP3 H279789 8.015 11.518 11.044 -0.4919 -0.9024 -1.6398 7739TIP3 OH279790 4.500 5.616 10.172 -0.2778 -0.1783 0.4694 7739TIP3 H179791 4.531 5.540 10.123 0.0715 -1.1048 2.0588 7739TIP3 H279792 4.461 5.580 10.252 -1.0705 1.2578 0.7727 7740TIP3 OH279793 6.083 2.277 9.893 -0.1576 0.6392 -0.0105 7740TIP3 H179794 6.123 2.345 9.948 -1.6648 0.7431 1.0231 7740TIP3 H279795 6.130 2.283 9.810 0.8981 1.7775 0.6291 7741TIP3 OH279796 11.311 1.737 0.336 -0.0404 -0.6978 -0.0652 7741TIP3 H179797 11.271 1.823 0.327 -1.0993 -1.0148 1.3544 7741TIP3 H279798 11.242 1.676 0.311 0.8820 -1.1761 -1.6532 7742TIP3 OH279799 7.177 11.096 8.002 -0.2672 -0.5127 -0.2401 7742TIP3 H179800 7.123 11.017 7.996 -0.8464 -0.1670 0.3477 7742TIP3 H279801 7.230 11.094 7.922 -1.1032 -0.8949 -0.8039 7743TIP3 OH279802 5.649 1.891 2.887 0.2955 -0.4929 0.4739 7743TIP3 H179803 5.688 1.934 2.811 0.6100 -0.6204 0.5618 7743TIP3 H279804 5.706 1.915 2.960 0.8601 -1.5911 0.4142 7744TIP3 OH279805 8.354 8.202 8.217 -0.2294 -0.6813 -0.0798 7744TIP3 H179806 8.415 8.263 8.260 -1.1551 -3.1816 5.7228 7744TIP3 H279807 8.411 8.141 8.170 1.0175 1.4941 -1.5932 7745TIP3 OH279808 7.802 2.089 2.513 -0.1005 -0.7555 -0.4199 7745TIP3 H179809 7.884 2.125 2.546 -0.2667 0.0720 -0.8703 7745TIP3 H279810 7.822 2.058 2.425 -0.2478 -0.6064 -0.5084 7746TIP3 OH279811 8.404 10.960 8.702 0.5638 0.5929 0.0625 7746TIP3 H179812 8.350 10.902 8.647 1.7048 0.6428 -1.1674 7746TIP3 H279813 8.472 10.991 8.643 0.3574 2.6978 0.8701 7747TIP3 OH279814 2.410 9.288 12.714 0.4145 0.5252 -0.5569 7747TIP3 H179815 2.479 9.347 12.684 1.0634 0.3535 0.5315 7747TIP3 H279816 2.440 9.200 12.689 1.1771 0.3366 0.9207 7748TIP3 OH279817 7.742 1.451 8.918 0.0942 0.1946 0.5982 7748TIP3 H179818 7.784 1.374 8.955 1.0109 0.4204 0.0650 7748TIP3 H279819 7.713 1.424 8.831 2.8477 1.1289 -0.7388 7749TIP3 OH279820 9.235 0.213 9.536 -0.1878 -0.0429 0.1542 7749TIP3 H179821 9.229 0.119 9.521 -1.6141 0.2743 -1.6303 7749TIP3 H279822 9.323 0.227 9.570 -0.0073 -2.0250 0.5876 7750TIP3 OH279823 9.280 2.870 12.284 -0.3930 0.0184 -0.0583 7750TIP3 H179824 9.368 2.834 12.274 -0.2798 0.2590 0.0564 7750TIP3 H279825 9.272 2.887 12.378 -0.6166 -0.1375 -0.0482 7751TIP3 OH279826 6.255 6.739 10.813 -0.2894 -0.0416 -0.4180 7751TIP3 H179827 6.254 6.727 10.718 2.6353 0.7258 -0.6318 7751TIP3 H279828 6.314 6.672 10.846 -0.6413 0.2062 0.7820 7752TIP3 OH279829 10.625 6.145 2.025 0.2677 0.2585 0.2647 7752TIP3 H179830 10.709 6.191 2.027 -1.3737 3.6955 -1.3224 7752TIP3 H279831 10.575 6.183 2.098 0.0402 -1.8044 1.2555 7753TIP3 OH279832 6.611 9.131 12.271 0.5553 0.3263 -0.1222 7753TIP3 H179833 6.666 9.196 12.228 -0.7479 2.2604 0.9592 7753TIP3 H279834 6.522 9.166 12.264 -0.3164 -1.6940 -0.0665 7754TIP3 OH279835 6.305 7.752 12.374 -0.0403 -0.7188 -0.0980 7754TIP3 H179836 6.387 7.792 12.346 0.2184 -0.2670 1.2343 7754TIP3 H279837 6.311 7.662 12.342 1.4305 -0.9847 0.8078 7755TIP3 OH279838 4.635 9.354 11.655 0.5295 0.1876 -0.2692 7755TIP3 H179839 4.717 9.369 11.608 0.6299 -0.8202 -0.4444 7755TIP3 H279840 4.662 9.324 11.742 0.3568 -0.4456 -0.4270 7756TIP3 OH279841 9.547 2.677 8.236 0.1767 -0.0794 0.2728 7756TIP3 H179842 9.508 2.760 8.265 -0.7861 -0.0863 -0.9377 7756TIP3 H279843 9.538 2.678 8.141 2.3976 -0.4848 0.0053 7757TIP3 OH279844 10.754 6.417 9.689 0.0243 0.2494 -0.3146 7757TIP3 H179845 10.688 6.484 9.706 1.2946 1.0453 1.9163 7757TIP3 H279846 10.796 6.445 9.608 -2.0596 -0.0770 -1.5886 7758TIP3 OH279847 8.448 3.755 11.402 0.2913 0.2244 -0.0522 7758TIP3 H179848 8.423 3.691 11.335 0.4596 -1.3237 1.2884 7758TIP3 H279849 8.543 3.748 11.408 0.1499 -0.8270 1.4177 7759TIP3 OH279850 5.986 7.461 13.279 0.4846 0.1261 -0.5586 7759TIP3 H179851 5.926 7.496 13.344 0.6519 0.2988 -0.4961 7759TIP3 H279852 5.944 7.478 13.195 -0.8236 -2.1116 -0.4329 7760TIP3 OH279853 6.884 9.800 13.081 0.0199 -0.3633 -0.4830 7760TIP3 H179854 6.891 9.722 13.026 -0.4728 -0.9204 0.2412 7760TIP3 H279855 6.966 9.802 13.131 -0.5715 -1.2422 0.5612 7761TIP3 OH279856 8.822 6.014 11.685 -0.0775 0.1615 -0.0588 7761TIP3 H179857 8.825 5.919 11.687 1.3909 0.1812 0.0297 7761TIP3 H279858 8.914 6.041 11.682 -0.4883 1.5538 -1.5774 7762TIP3 OH279859 3.329 0.445 10.275 0.0801 0.5055 0.4774 7762TIP3 H179860 3.372 0.451 10.361 1.0874 1.1334 -0.0466 7762TIP3 H279861 3.333 0.352 10.253 -1.0365 0.1926 1.5194 7763TIP3 OH279862 8.901 5.915 9.482 -0.0898 0.0149 0.4242 7763TIP3 H179863 8.834 5.908 9.413 0.2968 1.4917 -0.1615 7763TIP3 H279864 8.972 5.965 9.441 0.6766 -0.1136 1.5403 7764TIP3 OH279865 1.641 9.619 10.986 1.0283 0.1064 -0.3470 7764TIP3 H179866 1.598 9.699 11.018 1.3098 -0.2558 1.0187 7764TIP3 H279867 1.693 9.648 10.911 -0.6558 0.7709 -1.3330 7765TIP3 OH279868 10.321 6.690 12.071 -0.0576 0.2051 0.3614 7765TIP3 H179869 10.369 6.687 11.988 -0.0896 3.2478 0.1188 7765TIP3 H279870 10.365 6.626 12.127 1.3459 -0.3640 -1.3114 7766TIP3 OH279871 6.076 2.773 0.858 0.0462 -1.0717 0.4745 7766TIP3 H179872 6.147 2.836 0.845 0.0882 -0.8380 1.7281 7766TIP3 H279873 6.090 2.707 0.790 -0.2668 0.4789 -1.1854 7767TIP3 OH279874 7.850 9.861 10.639 -0.0647 -0.0655 -0.0573 7767TIP3 H179875 7.942 9.850 10.664 -0.1477 1.2625 0.9250 7767TIP3 H279876 7.853 9.926 10.568 -0.4093 2.1119 1.8253 7768TIP3 OH279877 10.994 6.076 11.873 -0.6101 -0.1287 0.2800 7768TIP3 H179878 10.919 6.019 11.892 -0.7263 -1.5323 -3.5509 7768TIP3 H279879 10.959 6.165 11.882 -2.3196 -0.7432 0.1387 7769TIP3 OH279880 0.385 8.174 0.603 0.0628 0.3890 -0.7215 7769TIP3 H179881 0.473 8.203 0.627 -1.2317 2.4060 2.1281 7769TIP3 H279882 0.343 8.253 0.569 -0.9078 -0.3420 -1.2478 7770TIP3 OH279883 9.212 9.322 13.333 0.0377 -0.5231 0.1648 7770TIP3 H179884 9.153 9.269 13.278 -0.3640 -1.3025 1.2999 7770TIP3 H279885 9.160 9.340 13.411 0.3616 1.1447 0.0207 7771TIP3 OH279886 4.127 11.110 10.411 0.1102 -0.3427 -0.1434 7771TIP3 H179887 4.045 11.072 10.444 -0.9372 2.1261 0.3400 7771TIP3 H279888 4.176 11.133 10.489 -0.9952 2.6510 -0.1863 7772TIP3 OH279889 9.200 10.202 10.346 0.0632 -0.3591 -0.5822 7772TIP3 H179890 9.279 10.251 10.327 0.1946 -0.4169 -0.1873 7772TIP3 H279891 9.195 10.198 10.441 0.6586 -2.0593 -0.5786 7773TIP3 OH279892 6.027 6.892 10.588 0.3680 0.0184 0.3298 7773TIP3 H179893 6.092 6.942 10.638 1.2554 -0.4258 -0.3424 7773TIP3 H279894 6.062 6.889 10.499 0.1075 -1.3639 0.2383 7774TIP3 OH279895 0.430 4.708 9.399 0.0712 0.0620 0.3000 7774TIP3 H179896 0.504 4.736 9.345 -1.4972 0.7288 -1.6244 7774TIP3 H279897 0.419 4.615 9.377 -0.0755 0.1278 0.1010 7775TIP3 OH279898 8.067 1.459 12.035 0.1859 -0.2826 0.2315 7775TIP3 H179899 8.058 1.487 12.126 -1.7499 -1.5267 0.4725 7775TIP3 H279900 7.978 1.458 12.001 0.9018 0.5476 -1.8284 7776TIP3 OH279901 1.112 3.549 11.322 0.6914 0.0040 0.2429 7776TIP3 H179902 1.104 3.626 11.265 1.4778 0.2608 0.4729 7776TIP3 H279903 1.022 3.526 11.343 0.3959 0.0355 -0.9372 7777TIP3 OH279904 2.717 0.437 3.313 -0.3243 -0.2463 -0.1721 7777TIP3 H179905 2.763 0.400 3.389 -0.9674 -0.9229 -0.0998 7777TIP3 H279906 2.633 0.392 3.312 0.3240 -1.5444 -2.3137 7778TIP3 OH279907 2.332 6.106 12.963 0.1094 -0.5772 0.1208 7778TIP3 H179908 2.258 6.046 12.963 0.3572 -0.8987 -1.1508 7778TIP3 H279909 2.299 6.187 12.924 0.0090 -0.1635 1.0350 7779TIP3 OH279910 5.800 3.326 13.168 -0.4446 -0.1025 -0.3535 7779TIP3 H179911 5.722 3.338 13.114 -0.0791 -2.4311 -1.5556 7779TIP3 H279912 5.788 3.385 13.242 -3.5713 -0.7051 -0.2656 7780TIP3 OH279913 11.164 11.554 9.721 0.1608 0.0685 0.1623 7780TIP3 H179914 11.226 11.626 9.707 -0.6667 0.7433 -0.1282 7780TIP3 H279915 11.094 11.592 9.774 0.2587 -0.8355 0.9648 7781TIP3 OH279916 10.752 7.730 9.861 -0.2384 0.1921 -0.4961 7781TIP3 H179917 10.779 7.661 9.800 0.5349 -2.8818 2.9857 7781TIP3 H279918 10.825 7.792 9.860 0.1436 -0.2316 -1.9654 7782TIP3 OH279919 9.261 7.911 12.955 -0.1083 0.3884 0.2626 7782TIP3 H179920 9.235 7.999 12.929 0.4291 0.3738 -0.3536 7782TIP3 H279921 9.329 7.924 13.021 0.9718 0.4744 -0.8176 7783TIP3 OH279922 6.794 10.909 10.116 0.0076 0.0886 0.0987 7783TIP3 H179923 6.774 10.882 10.026 0.0902 0.3535 0.0016 7783TIP3 H279924 6.827 10.998 10.107 -1.1272 0.5693 0.5145 7784TIP3 OH279925 8.410 3.540 0.108 0.2983 0.7141 0.0558 7784TIP3 H179926 8.381 3.581 0.190 -0.1685 2.0881 -0.7475 7784TIP3 H279927 8.468 3.606 0.069 -1.8999 1.4633 -2.1532 7785TIP3 OH279928 2.028 5.260 11.020 -0.2086 0.2211 -0.3788 7785TIP3 H179929 2.113 5.215 11.012 -0.6153 -0.5614 -0.4320 7785TIP3 H279930 1.966 5.189 11.036 -0.8681 0.7856 -0.4255 7786TIP3 OH279931 8.610 1.440 11.436 0.4853 -0.3443 -0.8125 7786TIP3 H179932 8.587 1.462 11.346 -1.3372 0.5223 -0.2023 7786TIP3 H279933 8.532 1.396 11.470 1.6950 -2.0296 -0.0658 7787TIP3 OH279934 2.173 10.682 12.005 0.0501 0.6374 -0.4005 7787TIP3 H179935 2.142 10.742 11.938 -1.5373 0.0514 -0.2336 7787TIP3 H279936 2.108 10.612 12.006 -0.3874 0.9903 2.2398 7788TIP3 OH279937 9.173 3.924 8.047 0.4293 -0.0349 0.0526 7788TIP3 H179938 9.237 3.854 8.035 0.1218 0.0162 -2.2780 7788TIP3 H279939 9.088 3.882 8.035 0.2001 0.5365 -0.4144 7789TIP3 OH279940 9.815 4.233 11.357 -0.3905 -0.2779 0.1647 7789TIP3 H179941 9.785 4.303 11.299 -0.4334 1.1815 1.8590 7789TIP3 H279942 9.773 4.253 11.441 2.0355 -0.5324 1.5194 7790TIP3 OH279943 11.245 9.427 1.425 -0.1502 -0.1810 0.2644 7790TIP3 H179944 11.236 9.500 1.487 3.0366 0.5687 0.0078 7790TIP3 H279945 11.289 9.358 1.475 -0.7909 -0.9579 -0.2247 7791TIP3 OH279946 0.377 4.573 1.482 0.0057 0.0760 1.0681 7791TIP3 H179947 0.317 4.563 1.408 -0.0229 0.3644 1.0520 7791TIP3 H279948 0.417 4.659 1.468 0.5890 -0.2084 0.9510 7792TIP3 OH279949 5.452 4.468 13.129 -0.2929 0.2860 0.2655 7792TIP3 H179950 5.468 4.375 13.144 -0.2524 0.3748 0.7741 7792TIP3 H279951 5.384 4.492 13.192 -0.6461 0.4939 -0.1862 7793TIP3 OH279952 3.035 5.706 0.201 -0.6290 -0.2452 0.4175 7793TIP3 H179953 3.105 5.744 0.147 -1.4265 0.2531 -0.3049 7793TIP3 H279954 2.983 5.655 0.139 -1.5290 0.2884 0.7135 7794TIP3 OH279955 7.869 10.324 11.416 0.1381 0.7248 0.1857 7794TIP3 H179956 7.908 10.306 11.330 0.6890 -0.4136 0.6549 7794TIP3 H279957 7.819 10.246 11.436 -0.9676 1.4636 0.3909 7795TIP3 OH279958 7.693 10.693 13.191 0.4255 -0.0879 -0.1036 7795TIP3 H179959 7.777 10.737 13.204 0.5643 -0.5673 0.7455 7795TIP3 H279960 7.659 10.728 13.109 2.7572 -1.9296 -1.9823 7796TIP3 OH279961 2.337 9.853 11.798 -0.0001 0.0856 -0.2973 7796TIP3 H179962 2.332 9.763 11.767 -0.0723 -0.3614 0.9409 7796TIP3 H279963 2.403 9.852 11.867 -1.4614 0.4874 1.1977 7797TIP3 OH279964 4.617 5.667 12.124 -0.2662 0.0980 0.6090 7797TIP3 H179965 4.657 5.647 12.039 0.1017 -0.5385 0.9250 7797TIP3 H279966 4.685 5.648 12.188 -0.7953 -0.1784 1.1022 7798TIP3 OH279967 8.349 0.485 10.543 0.2479 -0.0931 0.2523 7798TIP3 H179968 8.258 0.516 10.540 1.0141 2.1566 -1.9728 7798TIP3 H279969 8.341 0.396 10.578 -3.0094 -0.6550 -1.4638 7799TIP3 OH279970 3.608 0.360 11.599 -0.9366 0.2294 0.0102 7799TIP3 H179971 3.615 0.420 11.525 -1.3220 0.0737 -0.1538 7799TIP3 H279972 3.538 0.396 11.653 -1.4927 -0.3356 -0.3329 7800TIP3 OH279973 7.558 10.387 3.942 0.1401 0.1050 -0.1357 7800TIP3 H179974 7.538 10.397 4.035 -1.4885 1.7044 -0.6081 7800TIP3 H279975 7.542 10.294 3.924 1.3513 -0.4182 1.3395 7801TIP3 OH279976 9.132 9.059 4.896 -0.5730 0.0899 0.1039 7801TIP3 H179977 9.123 8.972 4.933 0.8922 0.2573 0.9196 7801TIP3 H279978 9.135 9.117 4.972 3.6982 0.3376 -0.0626 7802TIP3 OH279979 1.631 2.565 10.837 -0.0203 0.1188 -0.3575 7802TIP3 H179980 1.593 2.479 10.818 -0.9790 0.8247 -1.8032 7802TIP3 H279981 1.628 2.611 10.754 2.6657 0.7650 -0.1828 7803TIP3 OH279982 9.433 3.122 2.484 0.2235 -0.0452 -0.2259 7803TIP3 H179983 9.424 3.027 2.485 1.6492 -0.2085 -0.0898 7803TIP3 H279984 9.363 3.152 2.427 0.3595 -1.2700 -1.0867 7804TIP3 OH279985 9.588 0.559 9.573 -0.3667 0.2093 0.2138 7804TIP3 H179986 9.653 0.497 9.604 0.6636 0.9720 -0.3239 7804TIP3 H279987 9.504 0.520 9.595 0.2581 -1.1444 0.2964 7805TIP3 OH279988 8.454 8.629 5.153 -0.0898 0.0656 0.2768 7805TIP3 H179989 8.452 8.636 5.057 0.4211 0.1117 0.2634 7805TIP3 H279990 8.465 8.535 5.169 1.9572 0.2501 0.2234 7806TIP3 OH279991 2.707 9.987 12.940 0.5376 -0.3569 0.5003 7806TIP3 H179992 2.691 10.080 12.924 -0.1313 -0.3949 0.8913 7806TIP3 H279993 2.628 9.956 12.985 0.5613 -1.2234 -0.0312 7807TIP3 OH279994 10.300 9.523 11.192 0.0391 -0.1484 -0.1487 7807TIP3 H179995 10.387 9.551 11.221 -0.6394 1.8870 0.0772 7807TIP3 H279996 10.317 9.457 11.124 1.7891 1.2455 -1.1400 7808TIP3 OH279997 11.130 8.941 1.416 0.2328 0.7657 0.4056 7808TIP3 H179998 11.192 8.940 1.490 -0.0434 1.6776 0.6656 7808TIP3 H279999 11.079 9.021 1.429 -0.2060 0.6360 -0.4650 7809TIP3 OH280000 7.565 3.277 11.057 -0.3297 0.1228 0.0754 7809TIP3 H180001 7.624 3.350 11.078 -1.1042 0.9227 -0.4462 7809TIP3 H280002 7.586 3.254 10.967 -1.0815 0.7023 -0.2640 7810TIP3 OH280003 3.090 0.456 10.559 0.0870 -0.2035 -0.0856 7810TIP3 H180004 3.025 0.467 10.629 1.1432 0.1114 0.8990 7810TIP3 H280005 3.039 0.438 10.481 -1.2270 0.8804 0.4768 7811TIP3 OH280006 4.922 2.560 11.500 -0.1067 0.0489 0.5719 7811TIP3 H180007 4.871 2.552 11.420 0.1633 -2.7898 0.5729 7811TIP3 H280008 4.995 2.617 11.476 -0.8420 0.4788 -0.7390 7812TIP3 OH280009 1.878 9.903 11.170 -0.2050 -0.1219 0.1162 7812TIP3 H180010 1.812 9.934 11.108 0.0136 -1.8864 -1.0697 7812TIP3 H280011 1.889 9.975 11.231 -2.9307 0.3859 0.1298 7813TIP3 OH280012 0.321 0.942 12.155 0.2661 0.0094 -0.3628 7813TIP3 H180013 0.239 0.892 12.158 0.6700 -0.6248 1.2397 7813TIP3 H280014 0.389 0.878 12.176 1.0678 0.7593 -0.6070 7814TIP3 OH280015 10.963 5.028 9.838 0.7234 -0.1040 0.3334 7814TIP3 H180016 10.875 4.997 9.818 0.2816 2.2508 -1.9714 7814TIP3 H280017 11.006 5.033 9.752 3.1177 -1.1103 1.3995 7815TIP3 OH280018 2.576 11.126 11.786 -0.3215 -0.2208 0.0692 7815TIP3 H180019 2.500 11.094 11.738 0.3466 -1.1716 -0.3937 7815TIP3 H280020 2.627 11.047 11.805 1.0517 0.5045 -0.4988 7816TIP3 OH280021 7.442 0.207 12.945 0.4823 -0.4936 -0.0650 7816TIP3 H180022 7.371 0.213 13.009 -0.4598 -2.2834 -0.8840 7816TIP3 H280023 7.406 0.248 12.866 1.5397 1.4497 0.3920 7817TIP3 OH280024 0.094 0.783 9.247 -0.1815 0.5791 0.2723 7817TIP3 H180025 0.179 0.740 9.247 0.2524 1.3421 2.2045 7817TIP3 H280026 0.056 0.761 9.162 1.1934 -1.2367 0.0625 7818TIP3 OH280027 0.935 8.304 3.564 -0.7905 0.2283 -0.2578 7818TIP3 H180028 0.844 8.277 3.560 -1.1461 0.9185 1.8091 7818TIP3 H280029 0.947 8.361 3.488 -2.2986 0.7070 -0.1728 7819TIP3 OH280030 11.114 7.027 4.302 -0.3127 0.3192 -0.5047 7819TIP3 H180031 11.095 7.089 4.373 0.2968 -0.9421 0.8021 7819TIP3 H280032 11.126 6.943 4.346 0.4742 -0.4255 -2.0791 7820TIP3 OH280033 10.148 1.140 0.326 -0.0672 -0.1873 -0.0052 7820TIP3 H180034 10.182 1.217 0.370 -0.8544 0.1605 0.0105 7820TIP3 H280035 10.223 1.081 0.318 1.2603 1.6611 -2.5197 7821TIP3 OH280036 8.312 1.267 13.059 -0.3199 0.0731 -0.5898 7821TIP3 H180037 8.322 1.291 12.967 -2.0846 0.3178 -0.7529 7821TIP3 H280038 8.304 1.351 13.105 3.2337 0.1281 0.2544 7822TIP3 OH280039 5.981 4.683 11.778 0.2082 0.2608 -0.0919 7822TIP3 H180040 6.063 4.634 11.788 -0.4965 -1.1522 -0.9865 7822TIP3 H280041 5.976 4.702 11.684 0.3632 1.9038 0.2122 7823TIP3 OH280042 5.825 1.357 9.750 -0.0328 -0.5521 0.6585 7823TIP3 H180043 5.887 1.360 9.677 1.1186 -0.0232 1.6198 7823TIP3 H280044 5.764 1.429 9.733 1.0165 0.4161 0.8578 7824TIP3 OH280045 9.498 11.346 0.751 0.1119 0.1668 -0.4212 7824TIP3 H180046 9.536 11.366 0.837 -0.1622 2.1571 -0.7337 7824TIP3 H280047 9.421 11.292 0.771 1.3372 -1.3720 0.3949 7825TIP3 OH280048 2.250 0.083 2.135 -0.3620 0.4550 -0.0728 7825TIP3 H180049 2.163 0.080 2.175 0.3212 -1.7077 1.4331 7825TIP3 H280050 2.244 0.027 2.058 -0.1379 -0.3022 0.4505 7826TIP3 OH280051 10.003 11.469 12.974 0.0040 -0.1733 0.2092 7826TIP3 H180052 9.922 11.489 12.927 0.1165 -0.5031 -0.1315 7826TIP3 H280053 10.039 11.392 12.929 0.8308 0.3407 -0.0423 7827TIP3 OH280054 7.422 2.271 8.351 -0.4292 -0.1282 0.3804 7827TIP3 H180055 7.389 2.226 8.274 0.4624 1.4276 -0.9756 7827TIP3 H280056 7.516 2.255 8.351 -0.3537 0.2632 0.8871 7828TIP3 OH280057 0.239 10.311 13.374 -0.0176 -0.1369 0.1479 7828TIP3 H180058 0.309 10.320 13.310 -0.5160 1.9607 -0.1669 7828TIP3 H280059 0.209 10.220 13.365 -0.5046 0.2400 -3.0596 7829TIP3 OH280060 9.598 0.797 9.446 -0.7523 0.5174 0.5877 7829TIP3 H180061 9.671 0.831 9.497 0.1638 0.7325 -0.8219 7829TIP3 H280062 9.589 0.706 9.474 0.4871 0.2969 0.3141 7830TIP3 OH280063 9.337 0.680 11.571 -0.1556 -0.1005 -0.0662 7830TIP3 H180064 9.358 0.602 11.520 -1.2735 -0.1926 -0.4004 7830TIP3 H280065 9.422 0.716 11.595 0.3885 -0.4289 -1.4208 7831TIP3 OH280066 9.150 7.549 12.054 0.4678 -0.2458 0.0645 7831TIP3 H180067 9.193 7.473 12.092 -2.4782 -0.9943 2.1860 7831TIP3 H280068 9.174 7.622 12.112 0.2555 -0.3099 0.2318 7832TIP3 OH280069 8.514 8.723 9.008 0.0079 -0.7591 0.1361 7832TIP3 H180070 8.583 8.771 8.963 -1.0441 0.0729 -0.6610 7832TIP3 H280071 8.438 8.782 9.004 -0.8873 -1.8573 0.5098 7833TIP3 OH280072 6.265 4.735 12.265 0.0799 -0.6710 -0.3136 7833TIP3 H180073 6.339 4.752 12.207 -0.1569 1.0406 -0.1645 7833TIP3 H280074 6.212 4.814 12.260 -0.6304 -1.0164 1.2155 7834TIP3 OH280075 10.782 1.606 10.426 0.0341 -0.0277 -0.1057 7834TIP3 H180076 10.802 1.653 10.507 -1.0676 1.4026 -0.6277 7834TIP3 H280077 10.799 1.514 10.448 1.3573 0.4833 1.2248 7835TIP3 OH280078 9.970 6.862 10.218 -0.2684 -0.6351 -0.0702 7835TIP3 H180079 10.063 6.840 10.212 -0.6723 -2.3293 -0.6701 7835TIP3 H280080 9.955 6.922 10.145 0.8642 1.8474 1.5979 7836TIP3 OH280081 0.558 4.281 11.200 -0.3580 -0.6212 -0.2809 7836TIP3 H180082 0.593 4.360 11.241 -1.0117 0.0575 -1.0192 7836TIP3 H280083 0.526 4.228 11.274 -0.6396 0.1518 0.1607 7837TIP3 OH280084 10.097 11.608 9.233 0.1548 0.0888 -0.1267 7837TIP3 H180085 10.012 11.650 9.217 0.9269 1.2053 -1.5358 7837TIP3 H280086 10.131 11.590 9.145 1.5422 -0.0205 0.4166 7838TIP3 OH280087 7.648 5.977 8.720 0.2912 -0.0908 -0.2955 7838TIP3 H180088 7.593 5.935 8.653 0.1613 -1.0339 0.3841 7838TIP3 H280089 7.735 5.980 8.680 0.4150 -1.4617 -0.2040 7839TIP3 OH280090 3.963 1.956 1.314 -0.4678 -0.1672 0.0018 7839TIP3 H180091 3.967 1.900 1.236 -1.1545 -1.3527 0.7860 7839TIP3 H280092 3.993 1.899 1.385 -0.0781 0.8268 0.6559 7840TIP3 OH280093 11.546 6.796 10.775 -0.3067 0.8169 -0.3528 7840TIP3 H180094 11.544 6.890 10.796 -1.5382 0.2824 2.2456 7840TIP3 H280095 11.605 6.759 10.841 0.9057 -0.1614 -1.9311 7841TIP3 OH280096 1.028 8.914 11.318 0.4598 0.2568 -0.3614 7841TIP3 H180097 1.012 8.837 11.264 -0.0402 -0.5278 0.8419 7841TIP3 H280098 1.111 8.896 11.363 1.7284 1.6247 -2.0309 7842TIP3 OH280099 8.106 9.885 9.125 -0.1649 0.6760 0.0754 7842TIP3 H180100 8.029 9.927 9.164 -0.9816 -1.5462 1.0212 7842TIP3 H280101 8.179 9.917 9.177 -0.4456 2.5303 -0.5914 7843TIP3 OH280102 9.951 5.752 10.260 -0.1764 -0.1835 0.5576 7843TIP3 H180103 9.997 5.742 10.176 -2.0514 0.1127 -0.5471 7843TIP3 H280104 9.892 5.677 10.265 -0.1092 -0.1852 1.6284 7844TIP3 OH280105 11.081 8.235 10.013 -0.5690 0.0302 -0.0341 7844TIP3 H180106 11.039 8.164 10.062 0.4741 0.0382 0.9205 7844TIP3 H280107 11.009 8.283 9.973 -1.3246 -1.2266 -0.2369 7845TIP3 OH280108 0.853 10.642 12.465 -0.1156 -0.4484 -0.1198 7845TIP3 H180109 0.813 10.626 12.550 1.1575 -1.3160 0.3409 7845TIP3 H280110 0.925 10.702 12.483 1.2169 -1.9281 -0.2708 7846TIP3 OH280111 0.475 3.458 12.324 -0.3543 -0.2514 0.0912 7846TIP3 H180112 0.534 3.490 12.255 -0.8082 -0.5117 -0.4284 7846TIP3 H280113 0.391 3.449 12.280 -0.7353 -0.0694 0.7820 7847TIP3 OH280114 6.635 10.442 12.808 -0.0107 0.1816 0.0134 7847TIP3 H180115 6.692 10.498 12.755 1.2014 -0.3321 0.7244 7847TIP3 H280116 6.604 10.375 12.747 2.8070 -1.4791 0.2461 7848TIP3 OH280117 10.303 6.815 11.480 0.2141 0.4077 0.4006 7848TIP3 H180118 10.338 6.886 11.533 -1.0256 0.4445 1.2093 7848TIP3 H280119 10.347 6.737 11.512 0.6854 0.6388 0.3328 7849TIP3 OH280120 6.539 2.267 12.197 0.8165 0.3781 0.1912 7849TIP3 H180121 6.489 2.304 12.124 0.7149 -0.3896 -0.1369 7849TIP3 H280122 6.617 2.230 12.156 1.1811 0.7148 0.5840 7850TIP3 OH280123 8.875 6.108 1.473 -0.8449 0.6996 0.8327 7850TIP3 H180124 8.894 6.065 1.390 -1.1072 -0.9190 1.5787 7850TIP3 H280125 8.814 6.178 1.451 0.3108 1.3127 -0.5518 7851TIP3 OH280126 10.401 1.087 0.919 -0.2446 0.1521 0.2170 7851TIP3 H180127 10.478 1.069 0.973 0.8450 0.6824 -1.1022 7851TIP3 H280128 10.434 1.088 0.830 -2.0585 -1.0158 -0.5142 7852TIP3 OH280129 9.935 6.077 11.160 -0.3202 0.0887 0.2264 7852TIP3 H180130 9.898 6.136 11.226 0.0270 -0.5535 1.0214 7852TIP3 H280131 9.893 5.993 11.177 0.8179 -0.4311 0.5736 7853TIP3 OH280132 5.722 11.101 11.660 -0.1294 -0.4802 0.6812 7853TIP3 H180133 5.769 11.025 11.694 -0.1034 -0.0911 1.5357 7853TIP3 H280134 5.729 11.167 11.729 0.1632 0.4382 -0.1949 7854TIP3 OH280135 3.033 8.161 10.605 -0.2098 0.1202 -0.0222 7854TIP3 H180136 3.069 8.073 10.599 1.7435 0.8236 0.3068 7854TIP3 H280137 2.954 8.159 10.552 -0.7324 -2.0530 0.7587 7855TIP3 OH280138 0.937 10.988 11.013 -0.0227 -0.2540 -0.2050 7855TIP3 H180139 1.030 10.985 11.037 -0.4718 -1.3447 1.5897 7855TIP3 H280140 0.918 10.900 10.980 -0.2623 0.1872 -1.2762 7856TIP3 OH280141 1.359 8.459 10.701 0.0567 -0.8737 -0.2251 7856TIP3 H180142 1.342 8.375 10.744 0.6644 -1.4991 -1.1464 7856TIP3 H280143 1.453 8.459 10.685 -0.2632 -1.1711 -2.4663 7857TIP3 OH280144 2.409 9.222 13.291 0.7997 -0.3029 -0.3616 7857TIP3 H180145 2.386 9.176 13.211 0.2844 2.0258 -1.6577 7857TIP3 H280146 2.409 9.155 13.359 -3.6021 -1.6328 -1.3808 7858TIP3 OH280147 6.331 3.524 11.052 -0.9161 0.0277 -0.4502 7858TIP3 H180148 6.277 3.563 10.984 -1.2547 0.6967 0.1878 7858TIP3 H280149 6.396 3.592 11.073 -3.2779 1.5941 2.7473 7859TIP3 OH280150 8.222 8.885 1.779 0.3919 0.1553 0.4049 7859TIP3 H180151 8.135 8.885 1.738 0.8770 -0.2394 -0.6381 7859TIP3 H280152 8.273 8.824 1.727 1.9379 2.0025 -0.3559 7860TIP3 OH280153 10.269 9.993 10.366 -0.4230 0.0161 -0.1629 7860TIP3 H180154 10.335 9.926 10.387 -0.6714 -0.1343 0.1482 7860TIP3 H280155 10.272 10.000 10.271 -0.9986 -1.0604 -0.2772 7861TIP3 OH280156 10.726 2.602 10.153 0.2261 -0.2285 0.1043 7861TIP3 H180157 10.686 2.515 10.161 0.1793 -0.0839 2.1666 7861TIP3 H280158 10.669 2.659 10.205 1.3998 0.5987 0.5213 7862TIP3 OH280159 9.395 4.158 12.920 -0.4471 -0.4542 -0.6936 7862TIP3 H180160 9.327 4.139 12.985 -0.6517 -0.1205 -0.8123 7862TIP3 H280161 9.474 4.116 12.955 0.5671 3.1793 1.9761 7863TIP3 OH280162 0.268 9.813 1.519 0.2416 0.0822 0.2542 7863TIP3 H180163 0.218 9.745 1.564 1.5463 -0.3704 1.0596 7863TIP3 H280164 0.209 9.844 1.450 -1.1492 -0.4155 1.1682 7864TIP3 OH280165 0.109 8.475 8.435 0.0712 0.2241 0.5071 7864TIP3 H180166 0.064 8.409 8.488 -0.4098 0.5251 0.4880 7864TIP3 H280167 0.059 8.555 8.450 0.9854 0.7202 0.9768 7865TIP3 OH280168 9.818 7.374 9.276 0.0512 -0.2869 0.0928 7865TIP3 H180169 9.802 7.293 9.325 -2.0550 -1.0445 -1.6512 7865TIP3 H280170 9.757 7.437 9.314 2.0302 0.7330 1.7798 7866TIP3 OH280171 8.535 6.435 8.559 -0.1208 0.9062 -0.2330 7866TIP3 H180172 8.629 6.454 8.559 0.0392 0.2059 0.3079 7866TIP3 H280173 8.494 6.510 8.517 0.6069 1.6227 0.3199 7867TIP3 OH280174 8.952 1.394 10.027 -0.3798 0.3601 -0.1274 7867TIP3 H180175 9.027 1.440 10.064 -0.1048 -0.7548 0.7502 7867TIP3 H280176 8.967 1.396 9.932 1.2673 -0.6355 0.0729 7868TIP3 OH280177 8.534 1.831 8.135 0.6387 -0.3090 0.8078 7868TIP3 H180178 8.582 1.767 8.082 0.9734 0.9024 -0.4192 7868TIP3 H280179 8.577 1.828 8.221 2.4121 0.1333 -0.0121 7869TIP3 OH280180 1.531 10.018 10.050 -0.1784 -0.4395 -0.2062 7869TIP3 H180181 1.551 9.949 9.987 0.0786 -0.3391 -0.2384 7869TIP3 H280182 1.485 10.085 9.999 0.7400 0.0056 -0.4733 7870TIP3 OH280183 4.608 10.893 10.818 -0.0029 0.0828 -0.2640 7870TIP3 H180184 4.686 10.902 10.872 -0.8897 -0.4553 1.1643 7870TIP3 H280185 4.556 10.971 10.838 -0.4380 -0.2266 -0.1636 7871TIP3 OH280186 10.344 7.724 1.134 -0.0962 -0.0978 -0.2539 7871TIP3 H180187 10.385 7.740 1.049 -0.2222 -1.0458 -0.4971 7871TIP3 H280188 10.327 7.812 1.168 0.7725 0.3014 -0.8040 7872TIP3 OH280189 0.375 3.136 10.031 -0.4405 -0.1176 0.9245 7872TIP3 H180190 0.353 3.168 10.119 0.3521 0.0667 1.0635 7872TIP3 H280191 0.453 3.083 10.044 0.2298 0.6679 0.2037 7873TIP3 OH280192 6.909 10.200 1.844 0.0853 -0.3845 0.0452 7873TIP3 H180193 6.997 10.183 1.810 1.0426 3.4746 0.1148 7873TIP3 H280194 6.924 10.242 1.929 -1.7935 0.4101 0.0390 7874TIP3 OH280195 9.384 2.409 1.005 -0.2689 0.7353 -0.2459 7874TIP3 H180196 9.317 2.433 1.070 -0.4871 1.3171 -0.6770 7874TIP3 H280197 9.407 2.492 0.962 1.2779 0.6744 0.3953 7875TIP3 OH280198 0.951 7.093 1.054 -0.0433 0.1180 0.0196 7875TIP3 H180199 0.935 7.009 1.012 -0.0186 -0.9937 2.0753 7875TIP3 H280200 0.922 7.158 0.991 0.4244 -1.4048 -1.8383 7876TIP3 OH280201 7.935 8.578 10.240 -0.8508 -0.3139 -0.4965 7876TIP3 H180202 7.842 8.581 10.218 -0.4970 -0.3365 -2.0646 7876TIP3 H280203 7.951 8.487 10.265 -0.7537 -0.9347 -2.6417 7877TIP3 OH280204 9.224 9.237 8.061 -0.3949 -0.0604 0.4404 7877TIP3 H180205 9.235 9.264 7.970 -3.2437 -1.9051 -0.5939 7877TIP3 H280206 9.297 9.177 8.077 0.9115 1.3146 -0.1135 7878TIP3 OH280207 9.518 6.981 11.714 -0.9930 0.1150 -0.6317 7878TIP3 H180208 9.566 7.062 11.700 -1.7005 0.5527 -0.5817 7878TIP3 H280209 9.489 6.985 11.805 -0.0597 -0.7337 -0.2766 7879TIP3 OH280210 8.726 8.121 10.054 -0.3234 0.2574 0.0392 7879TIP3 H180211 8.632 8.137 10.062 -0.5362 -0.5031 -0.7483 7879TIP3 H280212 8.745 8.141 9.962 0.1571 -0.2255 0.0337 7880TIP3 OH280213 4.576 10.775 11.299 -0.2632 -0.0632 0.2390 7880TIP3 H180214 4.549 10.862 11.328 -1.1972 0.1415 -1.1363 7880TIP3 H280215 4.512 10.716 11.339 0.3929 -0.1357 1.2023 7881TIP3 OH280216 6.826 9.599 8.297 -0.0897 0.1567 0.5470 7881TIP3 H180217 6.898 9.661 8.286 -0.1113 0.0099 -0.5439 7881TIP3 H280218 6.817 9.589 8.391 1.7032 -0.2533 0.7004 7882TIP3 OH280219 0.602 0.186 12.310 0.0662 0.0333 0.0447 7882TIP3 H180220 0.686 0.202 12.268 -0.4404 -0.8899 -1.4208 7882TIP3 H280221 0.540 0.177 12.237 -1.4387 1.3250 1.0782 7883TIP3 OH280222 8.705 7.139 2.204 0.3578 0.6412 0.3472 7883TIP3 H180223 8.793 7.142 2.168 0.9036 0.1894 1.5926 7883TIP3 H280224 8.648 7.157 2.129 1.5519 2.7527 -0.1393 7884TIP3 OH280225 7.592 3.139 10.221 -0.1454 0.6476 -0.0616 7884TIP3 H180226 7.670 3.084 10.209 0.2395 1.2395 -0.3427 7884TIP3 H280227 7.576 3.176 10.134 -0.7228 0.5552 0.0059 7885TIP3 OH280228 3.672 5.188 11.314 -0.1164 -0.0278 -1.0611 7885TIP3 H180229 3.743 5.183 11.250 1.2876 0.3305 0.3798 7885TIP3 H280230 3.688 5.271 11.360 -1.1307 -0.2255 -0.3179 7886TIP3 OH280231 8.969 8.653 8.457 -0.0875 -0.1225 0.2403 7886TIP3 H180232 8.890 8.600 8.447 0.0297 -0.2709 0.0985 7886TIP3 H280233 8.939 8.732 8.502 -0.5090 0.2844 -0.7394 7887TIP3 OH280234 1.621 0.699 13.175 -0.1457 -0.1288 0.0184 7887TIP3 H180235 1.704 0.746 13.189 -0.3195 0.3507 -0.5112 7887TIP3 H280236 1.563 0.734 13.243 0.4735 -1.4787 1.2990 7888TIP3 OH280237 3.276 0.370 12.613 0.0469 -0.0726 0.2323 7888TIP3 H180238 3.336 0.299 12.637 0.7598 0.4581 0.0480 7888TIP3 H280239 3.331 0.433 12.567 -0.5157 0.7399 0.6461 7889TIP3 OH280240 8.517 5.772 13.545 -0.0242 0.0571 -0.0739 7889TIP3 H180241 8.558 5.782 13.459 -1.1604 -1.8097 -0.8930 7889TIP3 H280242 8.438 5.827 13.541 1.0408 1.7192 0.6275 7890TIP3 OH280243 1.081 9.715 9.458 -0.4322 -0.2792 0.3215 7890TIP3 H180244 1.077 9.799 9.504 3.2458 0.5661 -0.5685 7890TIP3 H280245 1.086 9.739 9.365 1.5492 -1.3651 0.1026 7891TIP3 OH280246 8.873 0.204 12.260 0.0313 0.5073 -0.3329 7891TIP3 H180247 8.795 0.189 12.313 -3.0099 0.1793 -4.4220 7891TIP3 H280248 8.889 0.298 12.268 -1.5809 0.8102 -0.3458 7892TIP3 OH280249 10.358 5.243 9.335 -0.2330 -0.7356 0.2546 7892TIP3 H180250 10.331 5.320 9.385 1.5978 -1.2128 2.1583 7892TIP3 H280251 10.354 5.171 9.398 -0.4954 -1.9390 -1.0812 7893TIP3 OH280252 0.763 1.509 13.331 0.3583 -0.5911 -0.3222 7893TIP3 H180253 0.823 1.443 13.297 1.4201 1.1357 -1.9576 7893TIP3 H280254 0.799 1.593 13.302 -0.8887 0.7648 1.7351 7894TIP3 OH280255 11.166 9.699 11.316 0.0297 0.0834 0.1428 7894TIP3 H180256 11.140 9.616 11.356 0.2597 -0.6688 -1.2205 7894TIP3 H280257 11.114 9.704 11.235 0.8038 0.7439 -0.3266 7895TIP3 OH280258 10.008 0.968 8.649 -0.1740 0.0222 0.9402 7895TIP3 H180259 10.033 0.892 8.597 1.0482 1.0830 -0.0806 7895TIP3 H280260 9.994 1.038 8.585 0.5248 1.1399 1.9630 7896TIP3 OH280261 1.527 9.994 9.327 -0.3958 -0.4363 0.3087 7896TIP3 H180262 1.538 10.083 9.294 2.5115 -0.8744 -0.1885 7896TIP3 H280263 1.520 9.940 9.248 -2.2100 -0.6909 0.6069 7897TIP3 OH280264 2.605 2.114 11.985 0.0788 -0.1771 0.5078 7897TIP3 H180265 2.539 2.157 12.041 0.8863 0.0824 1.2866 7897TIP3 H280266 2.558 2.093 11.905 -0.1674 3.0986 -0.3531 7898TIP3 OH280267 5.205 10.773 0.687 0.1807 -0.6462 0.1779 7898TIP3 H180268 5.295 10.805 0.682 0.5777 -1.7584 -0.0679 7898TIP3 H280269 5.151 10.851 0.672 1.0491 0.3970 2.0963 7899TIP3 OH280270 8.085 7.757 10.622 0.6613 0.1767 0.7558 7899TIP3 H180271 8.017 7.800 10.675 -0.2020 0.7322 -0.7392 7899TIP3 H280272 8.036 7.700 10.562 1.4958 0.6402 -0.3940 7900TIP3 OH280273 10.691 4.173 13.168 0.2793 0.7639 -0.9303 7900TIP3 H180274 10.738 4.249 13.134 -0.0928 1.2191 -0.4441 7900TIP3 H280275 10.750 4.136 13.234 0.2650 0.9060 -0.8368 7901TIP3 OH280276 9.009 4.558 8.744 -0.0338 0.0403 -0.7522 7901TIP3 H180277 8.948 4.530 8.812 -0.6918 0.4523 -1.1597 7901TIP3 H280278 8.956 4.562 8.664 0.7026 -0.3548 -1.2808 7902TIP3 OH280279 0.592 1.041 13.489 0.5277 -0.1604 -0.0264 7902TIP3 H180280 0.634 1.106 13.432 -0.6222 0.5137 -0.1431 7902TIP3 H280281 0.659 1.020 13.555 1.2274 0.4616 -0.5206 7903TIP3 OH280282 5.533 8.273 12.236 -0.0147 0.0773 -0.0852 7903TIP3 H180283 5.603 8.325 12.195 0.1442 0.7305 0.9725 7903TIP3 H280284 5.527 8.308 12.325 -1.5212 -0.1386 -0.0853 7904TIP3 OH280285 3.835 7.378 3.769 0.9179 0.1835 0.0990 7904TIP3 H180286 3.916 7.329 3.787 1.0472 0.2740 -0.2301 7904TIP3 H280287 3.857 7.435 3.696 0.2431 -0.5903 -0.7388 7905TIP3 OH280288 5.710 1.452 10.364 -0.2296 -0.3961 -0.0973 7905TIP3 H180289 5.752 1.537 10.365 -1.6315 0.3327 -0.2429 7905TIP3 H280290 5.735 1.411 10.447 -0.0197 0.3949 0.2319 7906TIP3 OH280291 7.090 1.102 10.627 -0.7123 -0.4407 0.0467 7906TIP3 H180292 7.065 1.092 10.719 0.9656 0.8103 0.6941 7906TIP3 H280293 7.108 1.013 10.597 1.5219 -0.6860 1.8202 7907TIP3 OH280294 5.602 1.429 9.367 0.0885 -0.0968 0.7261 7907TIP3 H180295 5.623 1.342 9.400 0.4659 -1.6981 -3.2014 7907TIP3 H280296 5.686 1.468 9.345 -0.2018 -0.8457 -2.0594 7908TIP3 OH280297 10.830 8.370 10.777 -0.0230 0.0546 -0.0569 7908TIP3 H180298 10.755 8.427 10.791 -2.0454 -1.8606 -2.2321 7908TIP3 H280299 10.802 8.285 10.811 1.3993 -0.5700 -0.3601 7909TIP3 OH280300 0.601 2.125 10.689 0.2108 0.6405 0.0657 7909TIP3 H180301 0.609 2.211 10.648 1.0061 0.0157 -1.1618 7909TIP3 H280302 0.513 2.096 10.666 0.0550 0.9842 0.2144 7910TIP3 OH280303 10.511 0.467 0.790 -0.2202 0.0859 -0.6082 7910TIP3 H180304 10.562 0.429 0.719 3.9810 -0.5014 2.3363 7910TIP3 H280305 10.437 0.408 0.802 1.9261 -2.8982 -1.0878 7911TIP3 OH280306 6.008 1.013 9.446 0.2529 0.3960 0.2863 7911TIP3 H180307 5.930 0.960 9.465 0.7561 -0.6613 -0.4964 7911TIP3 H280308 5.983 1.064 9.369 -0.2968 1.4833 1.1486 7912TIP3 OH280309 9.689 10.760 10.646 0.0858 -0.7731 -0.5159 7912TIP3 H180310 9.716 10.824 10.712 0.4445 1.9671 -3.0861 7912TIP3 H280311 9.593 10.768 10.643 -0.0767 -1.9644 0.5790 7913TIP3 OH280312 1.208 6.162 9.321 -0.0497 0.2718 -0.3510 7913TIP3 H180313 1.259 6.219 9.379 -0.2967 0.0940 0.0473 7913TIP3 H280314 1.174 6.220 9.253 -2.1334 1.0573 1.2453 7914TIP3 OH280315 9.161 9.364 8.301 -0.0033 0.3487 -0.6693 7914TIP3 H180316 9.193 9.340 8.214 -0.3778 -1.4230 -0.3618 7914TIP3 H280317 9.128 9.453 8.291 1.9715 1.0148 -1.7829 7915TIP3 OH280318 1.443 8.840 13.476 0.3049 0.2156 0.0850 7915TIP3 H180319 1.465 8.929 13.450 0.0148 -0.3663 -2.4173 7915TIP3 H280320 1.520 8.808 13.522 0.0846 1.9851 1.8282 7916TIP3 OH280321 8.643 0.330 9.343 0.0692 -0.6962 0.4867 7916TIP3 H180322 8.734 0.301 9.347 -0.4717 -2.4017 1.6217 7916TIP3 H280323 8.605 0.279 9.271 0.1442 0.4978 -0.4239 7917TIP3 OH280324 4.823 5.625 11.357 0.2744 1.0686 -0.4985 7917TIP3 H180325 4.739 5.670 11.342 0.7471 1.9916 -0.4655 7917TIP3 H280326 4.828 5.614 11.452 -0.0786 0.4662 -0.5459 7918TIP3 OH280327 8.978 9.123 10.716 -0.0003 0.4486 0.2821 7918TIP3 H180328 8.902 9.065 10.718 0.2863 0.0269 -0.5877 7918TIP3 H280329 8.989 9.151 10.807 0.0152 -1.0660 0.7839 7919TIP3 OH280330 9.985 10.475 12.307 0.3695 0.4950 0.1361 7919TIP3 H180331 10.051 10.545 12.312 1.0274 0.2043 -2.7235 7919TIP3 H280332 10.029 10.405 12.258 -2.2036 0.5741 -2.5240 7920TIP3 OH280333 8.759 4.270 1.188 0.0117 -0.0804 0.2862 7920TIP3 H180334 8.794 4.359 1.186 0.5350 -0.2901 -1.2078 7920TIP3 H280335 8.682 4.273 1.131 1.3346 -1.0507 -1.6823 7921TIP3 OH280336 7.926 10.827 10.329 -0.4196 -0.0508 0.2064 7921TIP3 H180337 7.841 10.829 10.372 0.2156 0.7923 1.4977 7921TIP3 H280338 7.942 10.917 10.302 -0.9714 -0.6141 -2.2557 7922TIP3 OH280339 3.424 0.401 11.069 0.4189 0.2470 0.1699 7922TIP3 H180340 3.444 0.308 11.084 2.3982 0.2856 -1.7536 7922TIP3 H280341 3.330 0.408 11.087 0.4885 -1.7979 1.7477 7923TIP3 OH280342 8.532 6.615 12.349 -0.2984 0.4995 -0.0357 7923TIP3 H180343 8.580 6.680 12.400 -0.2436 0.7791 -0.4414 7923TIP3 H280344 8.584 6.535 12.357 -0.5240 0.4240 0.7073 7924TIP3 OH280345 7.693 11.026 4.005 -0.0940 -0.1196 -0.1565 7924TIP3 H180346 7.710 11.066 4.091 0.2855 1.1646 -0.7930 7924TIP3 H280347 7.707 11.098 3.943 1.5697 -1.4683 -1.4481 7925TIP3 OH280348 7.865 9.140 12.376 0.5461 0.7049 -0.3172 7925TIP3 H180349 7.871 9.062 12.321 2.2172 0.9939 -0.6022 7925TIP3 H280350 7.940 9.194 12.350 3.0551 -0.2642 3.8847 7926TIP3 OH280351 0.904 1.389 10.662 1.0632 0.1634 -0.4863 7926TIP3 H180352 0.897 1.297 10.638 0.3097 0.0720 0.0567 7926TIP3 H280353 0.927 1.388 10.755 -0.6883 0.5105 -0.0175 7927TIP3 OH280354 2.616 7.756 -0.019 0.1912 0.3382 -0.1918 7927TIP3 H180355 2.568 7.704 0.045 -0.3982 2.0528 0.8192 7927TIP3 H280356 2.638 7.836 0.027 2.1021 0.5295 -1.3350 7928TIP3 OH280357 2.029 10.475 10.823 0.1880 -0.0403 -0.1945 7928TIP3 H180358 2.062 10.513 10.742 0.6782 0.2025 0.1121 7928TIP3 H280359 2.094 10.500 10.889 -0.5258 0.2975 0.3911 7929TIP3 OH280360 2.168 10.430 0.242 0.2778 -0.5599 -0.2284 7929TIP3 H180361 2.254 10.388 0.250 -0.6441 -2.4070 0.2822 7929TIP3 H280362 2.171 10.500 0.308 2.0090 0.5804 -1.4274 7930TIP3 OH280363 7.271 10.500 9.516 0.6175 -0.0568 0.0120 7930TIP3 H180364 7.260 10.418 9.468 -0.2718 -1.0679 1.8591 7930TIP3 H280365 7.289 10.473 9.606 -0.8821 1.7786 0.9177 7931TIP3 OH280366 9.969 0.530 9.243 -0.0949 -0.2422 0.1439 7931TIP3 H180367 10.059 0.539 9.276 0.4041 -0.8957 -0.9683 7931TIP3 H280368 9.956 0.606 9.187 -1.1384 1.1667 2.1487 7932TIP3 OH280369 2.639 3.222 10.487 -0.5205 -0.0576 -0.2086 7932TIP3 H180370 2.582 3.224 10.410 -0.7782 1.0960 -0.0064 7932TIP3 H280371 2.585 3.257 10.557 0.0730 -0.0487 0.2481 7933TIP3 OH280372 2.074 9.360 9.148 -0.1467 -0.3616 -0.2238 7933TIP3 H180373 2.060 9.406 9.065 -0.7377 0.0331 0.0893 7933TIP3 H280374 1.986 9.346 9.182 0.1279 0.3303 0.8031 7934TIP3 OH280375 9.747 7.450 8.197 0.5928 0.0300 0.4839 7934TIP3 H180376 9.735 7.515 8.127 0.2536 0.7135 1.1613 7934TIP3 H280377 9.660 7.412 8.209 0.8572 -0.8090 -0.1366 7935TIP3 OH280378 10.906 8.497 9.474 0.5798 0.1448 0.6649 7935TIP3 H180379 10.985 8.471 9.428 -0.3572 -2.0239 0.1320 7935TIP3 H280380 10.855 8.546 9.409 0.2253 -1.0243 0.0226 7936TIP3 OH280381 1.477 1.319 13.395 -0.0353 -0.2572 0.4915 7936TIP3 H180382 1.543 1.251 13.410 -0.9835 -0.8455 2.1651 7936TIP3 H280383 1.468 1.364 13.479 -0.8857 0.6205 -0.0441 7937TIP3 OH280384 8.151 5.988 1.256 -0.1034 0.3415 -0.2556 7937TIP3 H180385 8.177 5.950 1.339 2.7740 -0.6941 -1.4931 7937TIP3 H280386 8.138 6.081 1.275 0.2283 0.0818 1.3818 7938TIP3 OH280387 8.754 0.776 11.784 0.5491 -0.3168 -0.2529 7938TIP3 H180388 8.667 0.809 11.805 0.1694 -0.9620 -0.7798 7938TIP3 H280389 8.769 0.705 11.846 0.5107 -0.5020 -0.4541 7939TIP3 OH280390 9.855 7.892 9.528 0.5570 0.1587 0.1092 7939TIP3 H180391 9.887 7.887 9.619 1.7400 -1.9504 -0.3456 7939TIP3 H280392 9.902 7.966 9.491 0.6344 0.5791 1.0095 7940TIP3 OH280393 7.549 8.787 10.883 0.3197 0.0631 -0.3197 7940TIP3 H180394 7.469 8.825 10.848 -1.8953 -1.4778 2.5933 7940TIP3 H280395 7.576 8.848 10.952 0.0810 -0.6991 0.4703 7941TIP3 OH280396 2.796 9.227 9.240 0.3483 0.9689 0.1959 7941TIP3 H180397 2.874 9.187 9.202 1.0202 1.4630 1.0445 7941TIP3 H280398 2.815 9.320 9.243 0.7884 0.8806 2.7019 7942TIP3 OH280399 11.037 3.118 0.942 0.0548 -0.3592 0.2515 7942TIP3 H180400 11.113 3.061 0.949 0.5247 0.0801 -1.0207 7942TIP3 H280401 11.020 3.124 0.848 -0.6839 0.6748 0.4322 7943TIP3 OH280402 6.074 11.467 10.794 0.5976 0.5041 -0.7522 7943TIP3 H180403 6.071 11.421 10.878 1.8709 1.9302 0.1041 7943TIP3 H280404 6.058 11.398 10.729 -0.4337 -0.6162 0.6320 7944TIP3 OH280405 9.774 2.248 1.853 0.0382 0.0819 -0.3057 7944TIP3 H180406 9.855 2.197 1.856 -0.2316 -0.3724 -0.7184 7944TIP3 H280407 9.717 2.207 1.918 -0.5560 -0.8051 -1.3525 7945TIP3 OH280408 5.362 9.222 12.213 -0.0401 0.5164 -0.7472 7945TIP3 H180409 5.266 9.225 12.214 -0.0469 0.2624 0.0064 7945TIP3 H280410 5.386 9.185 12.299 0.7522 1.4015 -0.5687 7946TIP3 OH280411 8.528 1.004 13.299 0.0270 0.6210 -0.1480 7946TIP3 H180412 8.574 1.088 13.310 -1.1035 1.1375 0.7870 7946TIP3 H280413 8.439 1.028 13.275 0.4499 -0.3957 -3.1035 7947TIP3 OH280414 8.342 0.857 10.415 0.3570 0.2067 -0.3276 7947TIP3 H180415 8.302 0.823 10.335 -0.6962 2.0959 -0.6552 7947TIP3 H280416 8.331 0.952 10.409 0.2500 0.4045 2.0397 7948TIP3 OH280417 1.838 1.860 9.759 0.2212 0.1244 -0.3020 7948TIP3 H180418 1.853 1.953 9.775 -0.3432 -0.2571 3.3758 7948TIP3 H280419 1.753 1.856 9.715 0.0889 1.3319 -0.1763 7949TIP3 OH280420 4.259 2.510 10.910 0.6465 0.0880 0.2361 7949TIP3 H180421 4.229 2.460 10.834 -1.4880 0.9698 0.4312 7949TIP3 H280422 4.180 2.531 10.958 1.9345 -0.2533 2.6440 7950TIP3 OH280423 8.583 2.864 2.071 0.2834 0.1876 0.0778 7950TIP3 H180424 8.529 2.926 2.120 1.1698 0.6421 0.5080 7950TIP3 H280425 8.605 2.795 2.134 -1.1373 -0.8765 -0.5395 7951TIP3 OH280426 9.281 2.233 13.070 -0.2910 0.4432 0.4749 7951TIP3 H180427 9.288 2.270 13.158 -0.6491 -1.5467 1.3971 7951TIP3 H280428 9.369 2.199 13.052 -0.0024 1.5381 -0.3063 7952TIP3 OH280429 2.575 7.040 12.073 0.3996 0.9603 0.5740 7952TIP3 H180430 2.612 7.085 12.148 -1.7499 4.3021 -0.1547 7952TIP3 H280431 2.613 7.084 11.997 -3.3916 3.4218 -0.1822 7953TIP3 OH280432 7.588 0.566 9.465 -0.1226 0.1054 0.4815 7953TIP3 H180433 7.537 0.590 9.542 -1.4126 1.6663 -0.7855 7953TIP3 H280434 7.565 0.475 9.449 -2.0898 0.5935 0.3005 7954TIP3 OH280435 5.285 6.214 1.297 0.2827 0.4792 0.0638 7954TIP3 H180436 5.373 6.177 1.284 -0.5438 -2.2074 1.3195 7954TIP3 H280437 5.282 6.236 1.390 -0.2794 0.8474 -0.0358 7955TIP3 OH280438 8.964 10.388 10.364 0.9071 -0.2802 -0.3979 7955TIP3 H180439 8.952 10.307 10.315 -3.2691 -1.0341 1.5166 7955TIP3 H280440 8.939 10.366 10.453 0.5977 2.8855 0.4016 7956TIP3 OH280441 1.043 6.946 12.970 -0.0012 -0.0292 -0.0541 7956TIP3 H180442 1.027 6.909 12.883 0.2385 0.0104 -0.1179 7956TIP3 H280443 0.956 6.964 13.006 -0.3436 -3.7789 1.3582 7957TIP3 OH280444 6.248 10.279 11.441 -0.2746 0.1620 -0.6315 7957TIP3 H180445 6.240 10.296 11.347 0.9161 -1.2683 -1.0208 7957TIP3 H280446 6.332 10.319 11.465 -0.2232 -0.1293 -0.3265 7958TIP3 OH280447 0.816 2.319 9.193 -0.1421 -0.7192 -0.5314 7958TIP3 H180448 0.738 2.265 9.181 -0.0485 -0.5930 -1.8718 7958TIP3 H280449 0.824 2.329 9.288 0.2259 -3.6436 -0.1465 7959TIP3 OH280450 10.053 0.226 12.214 0.3375 0.1429 0.0604 7959TIP3 H180451 10.081 0.162 12.280 1.8595 1.7743 1.0750 7959TIP3 H280452 9.962 0.245 12.238 0.0721 -1.0897 0.1469 7960TIP3 OH280453 4.955 11.498 9.260 -0.4837 0.7619 -0.8147 7960TIP3 H180454 4.887 11.542 9.311 -1.7212 0.8725 -2.4848 7960TIP3 H280455 4.933 11.518 9.169 1.2936 0.0521 -1.4366 7961TIP3 OH280456 5.903 9.647 10.220 0.4905 0.4211 -0.2164 7961TIP3 H180457 5.844 9.687 10.284 -1.0392 -0.0663 -1.2690 7961TIP3 H280458 5.895 9.703 10.142 -0.9738 -1.3148 -1.3966 7962TIP3 OH280459 9.452 11.062 13.416 -0.1010 -0.7022 0.2071 7962TIP3 H180460 9.507 11.044 13.340 1.4816 3.3750 0.0998 7962TIP3 H280461 9.506 11.038 13.491 -0.1668 -1.2401 0.0874 7963TIP3 OH280462 6.833 8.589 12.007 0.4535 0.0953 0.1162 7963TIP3 H180463 6.788 8.534 11.942 1.4414 -0.7820 0.1469 7963TIP3 H280464 6.764 8.614 12.069 -0.1484 -0.5351 -0.2788 7964TIP3 OH280465 11.216 9.485 10.194 0.3507 0.0277 0.4536 7964TIP3 H180466 11.133 9.447 10.221 0.0985 0.5160 0.3644 7964TIP3 H280467 11.195 9.541 10.120 0.8579 -0.3292 0.0273 7965TIP3 OH280468 10.220 9.494 10.191 -0.1339 -0.0854 -0.2781 7965TIP3 H180469 10.245 9.570 10.139 0.3933 -0.6017 -0.7958 7965TIP3 H280470 10.202 9.530 10.278 -2.0912 0.9481 -1.0485 7966TIP3 OH280471 10.355 3.639 11.644 0.8237 -0.3092 0.0882 7966TIP3 H180472 10.375 3.731 11.662 -1.5397 0.4532 -0.7890 7966TIP3 H280473 10.297 3.613 11.715 -1.5860 0.1215 -1.5797 7967TIP3 OH280474 7.639 3.776 10.167 0.3813 -0.2200 0.1055 7967TIP3 H180475 7.597 3.854 10.204 1.6270 0.7588 -0.4709 7967TIP3 H280476 7.726 3.774 10.207 1.0995 -0.1617 -1.3802 7968TIP3 OH280477 11.397 10.585 9.369 0.3015 -0.4688 -0.6909 7968TIP3 H180478 11.387 10.669 9.324 0.0543 -1.4081 -2.4985 7968TIP3 H280479 11.365 10.520 9.306 -1.8806 -1.7701 1.5732 7969TIP3 OH280480 9.800 5.535 13.452 -0.6252 -0.2325 -0.1692 7969TIP3 H180481 9.818 5.518 13.544 -1.2991 -0.1483 -0.0191 7969TIP3 H280482 9.799 5.448 13.412 -0.4653 -0.2805 -0.0679 7970TIP3 OH280483 4.871 2.363 3.350 -0.3391 -0.2448 -0.3088 7970TIP3 H180484 4.822 2.282 3.363 1.1649 -1.7293 -2.9247 7970TIP3 H280485 4.926 2.345 3.273 1.4818 2.6103 0.1880 7971TIP3 OH280486 3.034 1.593 12.944 -0.5196 -0.5875 -0.4973 7971TIP3 H180487 3.118 1.635 12.926 0.1984 -1.8152 -0.1857 7971TIP3 H280488 2.998 1.573 12.858 -0.9939 0.8519 -0.6538 7972TIP3 OH280489 9.758 3.351 11.998 0.0492 -0.4403 0.0404 7972TIP3 H180490 9.746 3.442 12.026 -0.8633 -0.6126 0.2473 7972TIP3 H280491 9.719 3.299 12.068 0.3169 -0.9798 -0.2091 7973TIP3 OH280492 7.807 1.137 13.207 0.1067 0.5424 0.8920 7973TIP3 H180493 7.842 1.212 13.158 0.0058 0.8241 1.2524 7973TIP3 H280494 7.712 1.147 13.202 0.0062 -0.7842 -0.9740 7974TIP3 OH280495 7.726 5.059 10.086 0.6024 -0.0272 0.0832 7974TIP3 H180496 7.800 5.078 10.028 -1.2567 1.0171 -2.1357 7974TIP3 H280497 7.745 5.106 10.166 2.4482 -0.0166 -0.3136 7975TIP3 OH280498 11.338 9.361 8.563 -0.4760 0.1699 -0.0411 7975TIP3 H180499 11.394 9.341 8.638 -2.2176 2.3015 2.0141 7975TIP3 H280500 11.281 9.284 8.555 0.3560 -0.4821 0.2015 7976TIP3 OH280501 1.315 9.066 10.148 0.5646 -0.1645 0.1250 7976TIP3 H180502 1.342 9.143 10.198 3.8111 -0.2870 -1.1664 7976TIP3 H280503 1.279 9.006 10.213 1.1018 1.1635 1.7022 7977TIP3 OH280504 10.141 10.133 9.165 -0.2520 -0.2745 -0.2750 7977TIP3 H180505 10.219 10.131 9.219 0.3025 -1.4888 -1.0735 7977TIP3 H280506 10.092 10.209 9.195 2.0233 1.5392 -0.8897 7978TIP3 OH280507 9.380 0.422 10.225 -0.1005 0.2237 0.5455 7978TIP3 H180508 9.465 0.458 10.250 0.4301 0.4257 -1.3489 7978TIP3 H280509 9.326 0.498 10.204 -0.3810 0.0600 0.6609 7979TIP3 OH280510 2.101 6.032 13.183 0.0991 0.5004 0.9532 7979TIP3 H180511 2.060 6.032 13.097 -0.5231 -1.4187 1.2199 7979TIP3 H280512 2.110 6.125 13.205 -0.8667 1.0008 -0.6202 7980TIP3 OH280513 9.185 0.084 10.835 0.3475 0.0596 0.4352 7980TIP3 H180514 9.248 0.076 10.763 2.4204 0.4768 2.1304 7980TIP3 H280515 9.123 0.150 10.804 -0.3108 -1.5478 -1.9529 7981TIP3 OH280516 9.874 5.592 1.059 -0.2023 0.7150 -0.9036 7981TIP3 H180517 9.951 5.648 1.075 2.5579 -2.8505 -0.4924 7981TIP3 H280518 9.855 5.553 1.144 1.3612 -2.7366 -1.9573 7982TIP3 OH280519 9.419 5.347 8.830 -0.5944 0.3541 -0.0294 7982TIP3 H180520 9.356 5.348 8.757 -0.8159 0.9221 0.1696 7982TIP3 H280521 9.501 5.317 8.790 -0.8287 0.2192 -0.4179 7983TIP3 OH280522 4.513 9.023 12.869 -0.2106 -0.2731 0.1263 7983TIP3 H180523 4.559 8.948 12.907 1.7756 0.1148 -1.3647 7983TIP3 H280524 4.520 9.091 12.936 -1.0400 -1.0251 1.0222 7984TIP3 OH280525 9.722 5.095 8.998 -0.1133 0.2219 0.0940 7984TIP3 H180526 9.775 5.032 8.949 -1.0139 0.4073 -1.1869 7984TIP3 H280527 9.760 5.180 8.976 -1.4252 0.4273 -1.5327 7985TIP3 OH280528 9.273 10.067 11.971 0.0601 -0.0847 0.6819 7985TIP3 H180529 9.183 10.097 11.976 0.2319 0.3274 1.5576 7985TIP3 H280530 9.325 10.140 12.004 0.9516 0.6079 -2.0381 7986TIP3 OH280531 9.916 0.805 12.159 -0.3553 -0.5552 -0.1445 7986TIP3 H180532 9.860 0.883 12.153 -0.9188 -0.9047 0.3467 7986TIP3 H280533 9.883 0.759 12.237 1.7227 0.0872 1.1780 7987TIP3 OH280534 6.626 11.132 10.936 0.0978 -0.5264 0.7359 7987TIP3 H180535 6.607 11.217 10.896 -0.5556 0.0756 2.2692 7987TIP3 H280536 6.565 11.125 11.009 1.7918 -1.1884 2.1801 7988TIP3 OH280537 4.624 0.396 1.621 0.2733 -0.0915 0.9278 7988TIP3 H180538 4.682 0.379 1.695 0.5704 0.1551 0.7560 7988TIP3 H280539 4.614 0.311 1.578 0.3812 -0.1648 1.0474 7989TIP3 OH280540 1.250 1.768 8.609 0.0931 0.4352 0.5207 7989TIP3 H180541 1.269 1.686 8.563 0.6462 0.0086 1.4732 7989TIP3 H280542 1.157 1.761 8.633 0.3289 -0.2856 1.2814 7990TIP3 OH280543 6.662 3.630 1.235 0.3294 -0.6565 -0.2744 7990TIP3 H180544 6.735 3.615 1.294 0.4603 1.2851 0.1024 7990TIP3 H280545 6.587 3.645 1.292 0.3656 0.7816 -0.5739 7991TIP3 OH280546 8.696 0.815 1.143 -0.2631 -0.4858 0.1422 7991TIP3 H180547 8.722 0.734 1.187 0.7667 -0.0120 0.4390 7991TIP3 H280548 8.753 0.819 1.066 1.6077 1.2522 1.5224 7992TIP3 OH280549 0.905 3.843 12.536 -0.0996 0.2813 0.3814 7992TIP3 H180550 0.987 3.799 12.511 -1.4424 -2.0508 -0.2475 7992TIP3 H280551 0.854 3.845 12.455 -1.3800 0.0107 1.1572 7993TIP3 OH280552 0.175 10.002 1.689 -0.1599 -0.3733 -0.2098 7993TIP3 H180553 0.209 9.924 1.647 -0.5411 -1.1643 0.9045 7993TIP3 H280554 0.251 10.042 1.731 -0.5934 -2.9539 3.5885 7994TIP3 OH280555 2.870 2.349 12.146 -0.2443 0.4900 -0.0477 7994TIP3 H180556 2.906 2.294 12.076 -1.4974 -0.0763 -0.2762 7994TIP3 H280557 2.884 2.439 12.115 -0.2042 0.2591 -0.7190 7995TIP3 OH280558 10.300 9.015 8.560 0.5190 -0.3533 -0.3099 7995TIP3 H180559 10.327 8.944 8.618 0.2666 -0.1801 0.0229 7995TIP3 H280560 10.205 9.017 8.567 0.5266 0.0592 -0.2618 7996TIP3 OH280561 4.363 3.001 9.568 0.2791 0.4429 0.5605 7996TIP3 H180562 4.356 2.942 9.643 -0.2123 -0.1177 0.0851 7996TIP3 H280563 4.285 3.056 9.574 -0.4578 -0.4819 -0.2661 7997TIP3 OH280564 5.488 4.644 12.409 0.2589 -0.0036 -0.2840 7997TIP3 H180565 5.417 4.678 12.354 -1.5584 -0.1226 1.8409 7997TIP3 H280566 5.476 4.687 12.493 1.7840 -1.2023 0.6032 7998TIP3 OH280567 5.896 6.421 9.072 0.3006 -0.0713 -0.2855 7998TIP3 H180568 5.874 6.328 9.067 -0.9814 0.1224 0.9855 7998TIP3 H280569 5.980 6.424 9.117 0.7475 -0.6398 -1.0622 7999TIP3 OH280570 11.181 5.341 1.270 -0.1587 0.1194 0.2518 7999TIP3 H180571 11.270 5.354 1.304 -0.1968 0.0699 0.3726 7999TIP3 H280572 11.188 5.264 1.213 -0.5533 -1.2755 1.9805 8000TIP3 OH280573 10.377 0.416 13.081 -0.5544 -0.0060 0.7614 8000TIP3 H180574 10.426 0.400 13.161 2.1590 1.0319 -0.5757 8000TIP3 H280575 10.411 0.353 13.018 -0.0075 1.5184 -0.5417 8001TIP3 OH280576 0.208 9.637 9.091 0.9789 0.1951 -0.6836 8001TIP3 H180577 0.257 9.712 9.059 2.9299 -1.2450 -1.2636 8001TIP3 H280578 0.212 9.573 9.020 -0.1391 -0.6889 0.0037 8002TIP3 OH280579 9.198 8.602 8.585 -0.1923 1.0007 0.3361 8002TIP3 H180580 9.106 8.615 8.563 -0.4180 0.0569 0.6627 8002TIP3 H280581 9.203 8.510 8.611 1.2080 0.5043 -1.4985 8003TIP3 OH280582 0.454 0.054 8.282 0.3974 -0.6774 -0.3477 8003TIP3 H180583 0.376 0.004 8.260 0.6692 -1.8110 1.0878 8003TIP3 H280584 0.527 -0.003 8.259 0.7184 -0.7981 0.8782 8004TIP3 OH280585 5.321 7.782 11.392 0.4658 -0.0173 0.6704 8004TIP3 H180586 5.238 7.829 11.398 0.7484 0.5883 -0.1547 8004TIP3 H280587 5.298 7.691 11.414 -0.3038 0.2471 0.9989 8005TIP3 OH280588 7.716 4.584 12.074 -0.4549 0.2037 -0.2236 8005TIP3 H180589 7.673 4.594 11.989 -1.5819 1.7504 0.4919 8005TIP3 H280590 7.751 4.671 12.093 -1.1977 0.1703 1.4010 8006TIP3 OH280591 10.060 5.573 9.241 -0.6621 0.6595 -0.0914 8006TIP3 H180592 9.971 5.607 9.238 -0.8237 0.2280 -0.2788 8006TIP3 H280593 10.060 5.512 9.315 0.2317 2.7115 1.6952 8007TIP3 OH280594 3.740 6.910 2.922 0.0772 0.0977 -0.4172 8007TIP3 H180595 3.805 6.896 2.853 1.5785 -3.3753 1.4773 8007TIP3 H280596 3.789 6.902 3.003 -2.0793 1.5000 1.1468 8008TIP3 OH280597 0.039 6.211 8.600 0.7392 -0.0831 0.3650 8008TIP3 H180598 0.107 6.144 8.605 0.2353 -0.5494 1.0782 8008TIP3 H280599 0.086 6.291 8.577 1.8995 0.1207 3.1755 8009TIP3 OH280600 9.280 0.426 9.010 0.4854 0.2447 0.4536 8009TIP3 H180601 9.340 0.467 8.948 -1.0070 1.8261 -0.0306 8009TIP3 H280602 9.198 0.419 8.962 -0.5108 0.8599 1.9985 8010TIP3 OH280603 1.227 9.255 8.979 -0.1399 0.0269 0.9692 8010TIP3 H180604 1.305 9.282 8.932 0.2331 -1.4700 0.6710 8010TIP3 H280605 1.161 9.320 8.955 0.5667 0.3797 -0.0795 8011TIP3 OH280606 2.098 7.273 8.538 0.1111 0.1461 -0.1063 8011TIP3 H180607 2.076 7.198 8.593 -0.3051 1.3184 1.3685 8011TIP3 H280608 2.034 7.270 8.467 0.6238 -1.3575 -0.5487 8012TIP3 OH280609 3.877 9.565 0.682 0.5147 -0.5481 -0.4880 8012TIP3 H180610 3.918 9.652 0.682 0.9385 -0.7230 0.5403 8012TIP3 H280611 3.805 9.572 0.620 0.2910 0.6711 -0.1296 8013TIP3 OH280612 6.934 1.514 9.076 0.0857 0.6205 -0.2469 8013TIP3 H180613 6.906 1.480 8.991 -0.7119 -0.4537 0.4143 8013TIP3 H280614 7.012 1.464 9.097 -0.1945 0.2877 0.0191 8014TIP3 OH280615 11.442 5.024 12.054 0.7791 -0.7538 0.5422 8014TIP3 H180616 11.384 5.077 12.109 0.4130 -1.7603 1.1460 8014TIP3 H280617 11.529 5.034 12.093 1.0397 0.7237 -0.3397 8015TIP3 OH280618 4.258 2.753 12.861 -0.2989 -0.5958 0.2378 8015TIP3 H180619 4.352 2.774 12.858 -0.4261 0.5120 2.3792 8015TIP3 H280620 4.249 2.697 12.938 -1.4653 -0.2831 0.3353 8016TIP3 OH280621 9.828 5.250 10.455 0.5193 -0.2502 0.3353 8016TIP3 H180622 9.900 5.262 10.517 1.2523 -3.4583 0.2901 8016TIP3 H280623 9.751 5.233 10.509 0.4282 0.2217 0.3596 8017TIP3 OH280624 4.116 9.469 0.797 -0.0745 0.3651 -0.0651 8017TIP3 H180625 4.131 9.466 0.891 -1.6952 0.1527 0.2032 8017TIP3 H280626 4.031 9.510 0.787 0.1496 0.5379 -1.4574 8018TIP3 OH280627 3.000 10.442 13.034 -0.3580 -0.1858 -0.0914 8018TIP3 H180628 2.978 10.452 12.942 2.9535 0.8418 -0.9005 8018TIP3 H280629 2.994 10.531 13.070 -1.1890 -0.5072 0.5925 8019TIP3 OH280630 7.572 6.402 13.266 -0.1653 -0.2705 -0.0626 8019TIP3 H180631 7.628 6.476 13.289 0.8520 -1.6736 2.5076 8019TIP3 H280632 7.500 6.440 13.216 1.3704 2.0924 -0.6479 8020TIP3 OH280633 9.385 7.784 10.357 -0.4981 0.2862 0.2497 8020TIP3 H180634 9.382 7.734 10.438 3.0183 0.1851 0.4839 8020TIP3 H280635 9.450 7.738 10.303 -0.3723 2.1451 -1.3133 8021TIP3 OH280636 4.052 10.307 13.505 0.5345 0.7460 -0.4760 8021TIP3 H180637 3.986 10.313 13.435 0.9478 2.0905 -0.7767 8021TIP3 H280638 4.002 10.314 13.586 0.0124 -1.1370 -0.5927 8022TIP3 OH280639 2.998 6.658 12.856 -0.0593 -0.1685 -0.4967 8022TIP3 H180640 3.007 6.568 12.826 1.0016 -0.0922 -0.4505 8022TIP3 H280641 2.951 6.651 12.940 0.8333 -0.7611 -0.0356 8023TIP3 OH280642 2.460 8.923 10.998 -0.0973 -0.0946 -0.2737 8023TIP3 H180643 2.493 9.008 10.970 2.1887 -0.5700 0.7829 8023TIP3 H280644 2.429 8.881 10.917 2.4610 0.1958 -1.4923 8024TIP3 OH280645 2.501 0.638 12.662 -0.4041 0.6998 -0.5378 8024TIP3 H180646 2.561 0.567 12.683 -1.5881 -1.0393 -2.6310 8024TIP3 H280647 2.555 0.717 12.667 0.7490 -0.1220 2.7489 8025TIP3 OH280648 10.875 5.109 11.799 -0.2292 0.5920 -0.0821 8025TIP3 H180649 10.794 5.150 11.830 -0.1734 1.6201 -1.2540 8025TIP3 H280650 10.942 5.142 11.859 -0.3497 1.4306 -0.3953 8026TIP3 OH280651 1.932 10.685 11.760 0.0802 0.2691 -0.4503 8026TIP3 H180652 1.914 10.671 11.853 0.6712 0.7907 -0.2459 8026TIP3 H280653 1.997 10.755 11.759 -0.1087 0.4421 -1.2715 8027TIP3 OH280654 5.865 9.783 9.124 -0.4519 0.4623 -0.2947 8027TIP3 H180655 5.785 9.836 9.123 0.4097 1.7998 -0.7139 8027TIP3 H280656 5.933 9.843 9.152 0.7001 -0.2127 -1.5421 8028TIP3 OH280657 9.051 10.549 9.150 -0.3358 -0.0127 -0.5988 8028TIP3 H180658 9.095 10.475 9.191 -1.3177 -0.2341 0.0950 8028TIP3 H280659 9.120 10.612 9.131 0.0953 0.3445 1.9160 8029TIP3 OH280660 1.259 1.911 10.064 -0.4628 0.0393 0.3476 8029TIP3 H180661 1.318 1.933 9.992 1.2150 -1.2367 1.2360 8029TIP3 H280662 1.305 1.940 10.143 -0.6281 -1.6588 1.1312 8030TIP3 OH280663 8.115 4.517 11.813 0.3237 -0.6804 0.1862 8030TIP3 H180664 8.107 4.434 11.859 -0.2128 -0.4032 0.6083 8030TIP3 H280665 8.140 4.580 11.881 0.4141 -0.4346 -0.0690 8031TIP3 OH280666 2.953 5.969 11.926 -0.0292 -0.2050 0.0320 8031TIP3 H180667 2.880 6.006 11.876 -0.2614 1.1676 1.3356 8031TIP3 H280668 2.952 5.876 11.904 -0.8915 0.1363 -1.5315 8032TIP3 OH280669 0.188 8.592 13.376 0.1445 -0.0643 0.0434 8032TIP3 H180670 0.186 8.688 13.374 -1.9595 -0.0729 -0.5410 8032TIP3 H280671 0.222 8.571 13.463 0.1908 1.2159 0.3587 8033TIP3 OH280672 8.264 8.273 12.103 0.6451 -0.0176 -0.1005 8033TIP3 H180673 8.244 8.180 12.098 -2.3879 0.5973 -1.4519 8033TIP3 H280674 8.288 8.287 12.194 -0.4608 -1.8648 0.5377 8034TIP3 OH280675 8.093 1.834 10.673 0.3750 -0.4358 0.3284 8034TIP3 H180676 8.078 1.924 10.646 -0.4773 -0.2935 1.2233 8034TIP3 H280677 8.013 1.808 10.719 0.1783 -2.0093 -0.8150 8035TIP3 OH280678 11.228 0.859 9.271 0.5159 0.1498 0.1023 8035TIP3 H180679 11.206 0.908 9.192 1.2759 -0.0285 -0.2235 8035TIP3 H280680 11.144 0.850 9.317 0.3300 1.5953 0.0862 8036TIP3 OH280681 8.027 6.183 10.827 -0.0921 0.1810 -0.4262 8036TIP3 H180682 7.985 6.144 10.750 0.4211 1.0540 -1.1686 8036TIP3 H280683 8.114 6.143 10.830 0.2735 0.9105 -0.9319 8037TIP3 OH280684 7.340 3.851 9.016 -0.4746 -0.1110 0.2238 8037TIP3 H180685 7.364 3.822 8.928 -0.2215 -1.0590 0.5904 8037TIP3 H280686 7.246 3.836 9.021 -0.4427 -0.3232 0.2067 8038TIP3 OH280687 2.560 2.858 9.450 -0.5279 0.5184 -0.2813 8038TIP3 H180688 2.557 2.846 9.545 -0.2451 0.1538 -0.3154 8038TIP3 H280689 2.546 2.951 9.437 0.5780 0.7741 0.1872 8039TIP3 OH280690 8.133 11.346 0.071 0.1132 0.3764 0.0444 8039TIP3 H180691 8.168 11.393 -0.004 0.9718 -1.5140 -0.8109 8039TIP3 H280692 8.042 11.373 0.077 0.9466 3.3571 0.6351 8040TIP3 OH280693 0.495 9.961 9.894 0.1657 0.1352 0.4575 8040TIP3 H180694 0.589 9.981 9.900 -0.0173 1.3862 -0.3513 8040TIP3 H280695 0.474 9.916 9.976 1.4915 -0.2822 0.5930 8041TIP3 OH280696 5.349 4.063 9.770 0.0965 0.2618 -0.2492 8041TIP3 H180697 5.319 3.982 9.728 0.4286 -0.3906 0.7471 8041TIP3 H280698 5.336 4.048 9.863 2.2839 0.4680 0.1290 8042TIP3 OH280699 7.858 10.521 11.028 -0.0211 -0.1626 0.1775 8042TIP3 H180700 7.935 10.495 11.078 0.7767 -0.6064 -1.2282 8042TIP3 H280701 7.865 10.616 11.021 -0.7166 0.0421 1.7710 8043TIP3 OH280702 0.977 6.281 1.679 0.0176 -0.4928 -0.1410 8043TIP3 H180703 0.883 6.280 1.664 -0.0016 -1.9191 -0.1145 8043TIP3 H280704 0.986 6.275 1.775 0.1492 0.6547 -0.0678 8044TIP3 OH280705 0.982 8.001 9.471 -0.6766 -0.2428 0.0640 8044TIP3 H180706 0.976 8.033 9.381 3.4850 -0.0369 -0.3747 8044TIP3 H280707 1.006 7.908 9.461 4.7291 0.7636 0.4427 8045TIP3 OH280708 1.492 7.883 9.035 -0.5770 0.6164 -0.2376 8045TIP3 H180709 1.502 7.935 8.955 0.7886 1.3895 0.4112 8045TIP3 H280710 1.569 7.827 9.037 -0.2336 1.0967 0.8792 8046TIP3 OH280711 10.543 10.359 8.469 0.2409 0.2914 -0.4587 8046TIP3 H180712 10.501 10.365 8.384 -0.7057 2.1245 0.0888 8046TIP3 H280713 10.481 10.311 8.524 -0.0019 0.7439 -0.3297 8047TIP3 OH280714 3.777 5.382 9.467 0.6370 0.1093 0.4000 8047TIP3 H180715 3.824 5.448 9.416 0.3342 -0.4939 -0.6982 8047TIP3 H280716 3.685 5.395 9.445 0.2168 1.3957 2.6725 8048TIP3 OH280717 8.535 9.688 11.280 -0.2188 -0.3442 -0.1160 8048TIP3 H180718 8.604 9.747 11.312 1.0693 -1.8514 0.0327 8048TIP3 H280719 8.453 9.732 11.302 0.6802 1.5967 -0.4445 8049TIP3 OH280720 10.816 11.326 10.764 0.1702 -0.2276 0.5177 8049TIP3 H180721 10.849 11.302 10.851 1.0123 1.2288 0.6295 8049TIP3 H280722 10.893 11.358 10.717 -0.5373 0.3724 -0.2700 8050TIP3 OH280723 6.326 8.849 9.085 -0.2628 0.0156 -0.1029 8050TIP3 H180724 6.310 8.781 9.150 0.8080 -0.8407 -0.6954 8050TIP3 H280725 6.296 8.810 9.003 -1.6361 1.0984 -0.1541 8051TIP3 OH280726 3.928 7.250 10.451 0.3419 0.1036 0.5422 8051TIP3 H180727 3.856 7.295 10.495 1.7583 1.3723 1.6900 8051TIP3 H280728 3.939 7.168 10.499 0.6908 0.6489 1.4187 8052TIP3 OH280729 1.527 6.919 12.656 0.0590 0.0877 -0.1410 8052TIP3 H180730 1.444 6.882 12.687 0.6698 0.0861 1.5364 8052TIP3 H280731 1.524 7.011 12.684 -0.0912 0.5508 -1.5756 8053TIP3 OH280732 3.440 3.148 3.882 -0.6946 -0.3998 -0.0760 8053TIP3 H180733 3.508 3.212 3.902 -0.8209 -0.5377 0.8827 8053TIP3 H280734 3.475 3.097 3.809 0.0856 -0.2509 0.1836 8054TIP3 OH280735 9.304 3.410 3.382 0.3509 0.0499 -0.5640 8054TIP3 H180736 9.350 3.350 3.440 0.7049 -0.2813 -1.1701 8054TIP3 H280737 9.274 3.355 3.309 -0.5070 0.3648 -0.4631 8055TIP3 OH280738 9.140 1.431 2.016 0.4150 0.5372 0.0661 8055TIP3 H180739 9.197 1.368 1.973 0.3580 -0.4403 1.3583 8055TIP3 H280740 9.081 1.378 2.069 1.8457 1.6863 3.0387 8056TIP3 OH280741 6.146 8.345 2.281 1.0152 -0.5251 0.2032 8056TIP3 H180742 6.154 8.250 2.272 2.1628 -0.8008 3.0896 8056TIP3 H280743 6.102 8.358 2.366 0.3696 1.5417 -0.3756 8057TIP3 OH280744 3.918 0.974 11.837 -0.0607 0.0620 0.3972 8057TIP3 H180745 3.998 1.006 11.795 -0.8241 -0.0342 -1.1905 8057TIP3 H280746 3.948 0.910 11.901 1.2556 1.4004 1.1931 8058TIP3 OH280747 8.359 0.543 9.745 0.2236 -0.1310 0.0698 8058TIP3 H180748 8.266 0.548 9.767 0.0828 -1.2256 -0.1863 8058TIP3 H280749 8.365 0.468 9.686 1.0922 0.6980 -0.9230 8059TIP3 OH280750 5.484 5.150 0.138 -0.3305 0.0704 -0.2364 8059TIP3 H180751 5.455 5.191 0.220 0.6677 0.8378 -0.2479 8059TIP3 H280752 5.466 5.216 0.071 0.2840 0.0595 -0.4150 8060TIP3 OH280753 0.663 9.474 10.752 -0.1824 0.6027 0.1181 8060TIP3 H180754 0.674 9.557 10.705 0.7910 0.3232 -0.1726 8060TIP3 H280755 0.752 9.446 10.772 -0.4147 -1.1359 -1.1176 8061TIP3 OH280756 10.356 11.595 11.206 -0.6533 0.4668 -0.4278 8061TIP3 H180757 10.311 11.586 11.289 1.3671 -1.9066 0.5401 8061TIP3 H280758 10.448 11.606 11.230 0.2693 -2.2229 -2.2484 8062TIP3 OH280759 2.496 10.632 10.511 0.1730 0.2057 -0.5402 8062TIP3 H180760 2.492 10.718 10.469 0.0337 -0.2525 -1.4802 8062TIP3 H280761 2.581 10.597 10.486 0.1634 0.0045 -0.2883 8063TIP3 OH280762 3.646 7.065 10.505 0.1582 0.1719 -0.1695 8063TIP3 H180763 3.698 6.997 10.462 0.1891 -1.3207 2.0117 8063TIP3 H280764 3.635 7.032 10.595 -4.5508 0.3383 -0.4491 8064TIP3 OH280765 5.227 10.059 12.418 0.3570 0.4917 -0.2215 8064TIP3 H180766 5.192 10.139 12.378 -0.7273 0.6587 1.0194 8064TIP3 H280767 5.169 10.042 12.492 0.8593 -1.1881 -0.1841 8065TIP3 OH280768 9.660 2.424 9.661 0.2230 -0.6146 -0.7240 8065TIP3 H180769 9.643 2.400 9.753 2.4400 0.3650 0.0090 8065TIP3 H280770 9.585 2.477 9.636 -0.0730 -0.2572 0.8001 8066TIP3 OH280771 1.926 10.279 10.112 -0.4617 -0.2028 0.4452 8066TIP3 H180772 2.003 10.260 10.059 -0.3262 -1.7481 1.1356 8066TIP3 H280773 1.912 10.200 10.164 -1.7042 0.5561 1.3405 8067TIP3 OH280774 3.042 6.609 11.176 0.0427 0.3085 -0.4954 8067TIP3 H180775 3.126 6.654 11.166 -0.9589 2.5442 0.5315 8067TIP3 H280776 2.977 6.679 11.179 -1.7299 -1.2759 0.1196 8068TIP3 OH280777 3.502 9.854 1.869 0.4336 0.1519 -0.3407 8068TIP3 H180778 3.514 9.877 1.777 0.5034 -0.7062 -0.5526 8068TIP3 H280779 3.415 9.814 1.873 -0.5189 2.1248 0.3691 8069TIP3 OH280780 3.065 3.639 3.875 0.0588 -0.4498 0.2797 8069TIP3 H180781 3.039 3.566 3.820 -0.2750 -0.0515 -0.0913 8069TIP3 H280782 3.075 3.601 3.962 -0.5884 -0.8429 0.1853 8070TIP3 OH280783 4.966 4.362 8.627 0.0734 -0.1776 0.0566 8070TIP3 H180784 4.900 4.325 8.687 -1.2840 1.0591 -0.6087 8070TIP3 H280785 4.974 4.296 8.558 -1.3470 0.1119 -0.4327 8071TIP3 OH280786 4.486 0.648 9.422 0.2339 -0.0044 -0.2186 8071TIP3 H180787 4.469 0.725 9.367 -2.0197 -1.1528 -1.2661 8071TIP3 H280788 4.511 0.580 9.359 -1.9623 -1.2293 0.1534 8072TIP3 OH280789 0.999 10.827 12.645 -0.2026 0.0274 0.1156 8072TIP3 H180790 1.015 10.797 12.734 0.3251 -0.8812 -0.2675 8072TIP3 H280791 1.078 10.804 12.597 -0.3291 0.8539 -0.5054 8073TIP3 OH280792 3.866 1.049 10.821 -0.3983 0.3655 -0.1974 8073TIP3 H180793 3.895 0.961 10.797 0.6684 0.8886 -0.8737 8073TIP3 H280794 3.934 1.107 10.789 -0.5307 1.3764 1.2365 8074TIP3 OH280795 1.233 7.994 10.222 0.9781 -0.0785 -0.0122 8074TIP3 H180796 1.232 8.045 10.303 1.1294 -0.6167 0.3367 8074TIP3 H280797 1.165 8.034 10.168 0.8964 0.3075 0.3693 8075TIP3 OH280798 11.287 5.721 9.227 0.2980 -0.2885 0.2365 8075TIP3 H180799 11.201 5.679 9.223 0.2655 -0.2241 0.2695 8075TIP3 H280800 11.276 5.792 9.290 0.5471 -0.6861 0.7337 8076TIP3 OH280801 0.133 3.117 13.358 0.3680 0.1124 0.3029 8076TIP3 H180802 0.052 3.105 13.408 1.2225 3.3678 2.8805 8076TIP3 H280803 0.105 3.161 13.278 -0.5121 0.5399 0.8237 8077TIP3 OH280804 2.770 4.081 11.409 0.0537 -0.3670 -0.3409 8077TIP3 H180805 2.789 4.157 11.354 0.6875 -0.6848 -0.5626 8077TIP3 H280806 2.701 4.111 11.468 0.9617 0.6831 0.2221 8078TIP3 OH280807 0.776 2.043 10.893 -0.0732 0.2165 -0.2883 8078TIP3 H180808 0.699 2.059 10.839 -0.1271 -1.1971 -0.6788 8078TIP3 H280809 0.767 1.951 10.920 1.5622 -0.0345 -0.4993 8079TIP3 OH280810 9.321 1.879 13.223 0.0200 -0.5149 0.0715 8079TIP3 H180811 9.383 1.866 13.152 -0.1697 1.1774 -0.4549 8079TIP3 H280812 9.371 1.863 13.303 0.9383 0.0740 -0.3705 8080TIP3 OH280813 9.242 1.633 11.822 -0.3840 0.4185 -0.0337 8080TIP3 H180814 9.166 1.613 11.767 -0.5511 0.5634 0.1445 8080TIP3 H280815 9.303 1.677 11.763 -1.7270 3.2110 0.5200 8081TIP3 OH280816 5.550 8.185 12.574 0.4737 0.1799 0.3844 8081TIP3 H180817 5.511 8.173 12.661 -0.5170 0.5309 0.0085 8081TIP3 H280818 5.521 8.272 12.547 0.0140 -0.2869 -0.6747 8082TIP3 OH280819 8.526 2.886 12.667 -0.0286 0.0187 -0.4066 8082TIP3 H180820 8.476 2.905 12.588 -0.9563 0.2334 0.2128 8082TIP3 H280821 8.548 2.793 12.660 -1.0301 -0.2364 -0.4388 8083TIP3 OH280822 0.296 0.361 2.812 0.1732 0.0866 0.5274 8083TIP3 H180823 0.258 0.438 2.854 3.9141 1.7262 1.3491 8083TIP3 H280824 0.386 0.358 2.845 1.6315 -1.9187 -3.0612 8084TIP3 OH280825 10.541 6.299 12.261 -0.3936 0.3278 -0.4857 8084TIP3 H180826 10.597 6.371 12.290 -0.6569 -0.0327 1.0547 8084TIP3 H280827 10.601 6.228 12.241 -0.2304 0.1875 0.4332 8085TIP3 OH280828 3.020 3.726 12.451 0.3642 0.0815 -0.3996 8085TIP3 H180829 2.993 3.803 12.501 1.2887 -0.4774 1.0168 8085TIP3 H280830 2.943 3.703 12.400 -0.3448 1.1764 0.1325 8086TIP3 OH280831 10.800 5.376 12.456 0.4466 0.3454 -0.2938 8086TIP3 H180832 10.712 5.372 12.419 0.3515 0.1239 -0.0506 8086TIP3 H280833 10.795 5.320 12.534 0.9576 -0.1466 -0.6068 8087TIP3 OH280834 9.944 9.274 3.874 0.0686 0.0582 -0.1471 8087TIP3 H180835 9.984 9.233 3.951 -2.7308 -1.2869 0.7325 8087TIP3 H280836 9.992 9.238 3.800 2.2329 0.6675 0.8959 8088TIP3 OH280837 4.656 4.114 11.805 0.6557 0.2873 -0.2041 8088TIP3 H180838 4.642 4.021 11.789 1.0231 0.5129 -2.0309 8088TIP3 H280839 4.589 4.158 11.752 2.8691 1.1276 -2.4604 8089TIP3 OH280840 3.155 6.999 10.859 -0.1498 -0.3666 -0.3564 8089TIP3 H180841 3.114 6.978 10.942 -1.4439 0.5465 -0.7422 8089TIP3 H280842 3.155 7.095 10.855 0.5499 -0.3826 -1.0913 8090TIP3 OH280843 8.057 8.972 0.649 0.5410 -0.2569 0.3447 8090TIP3 H180844 8.114 8.998 0.577 1.2837 -0.6726 0.7687 8090TIP3 H280845 8.054 9.050 0.705 -1.0668 0.5104 -0.7458 8091TIP3 OH280846 8.535 5.896 12.571 -0.2625 0.2930 0.1249 8091TIP3 H180847 8.556 5.802 12.571 -0.1160 0.2538 2.7669 8091TIP3 H280848 8.601 5.935 12.514 1.2594 -0.9310 0.9743 8092TIP3 OH280849 0.035 9.826 9.803 -0.0931 -0.8196 1.2503 8092TIP3 H180850 -0.040 9.823 9.863 -0.2574 -1.5932 1.0161 8092TIP3 H280851 0.022 9.752 9.744 -0.6766 0.7252 -0.6665 8093TIP3 OH280852 10.023 11.171 10.704 0.6059 0.1526 -0.2027 8093TIP3 H180853 10.057 11.095 10.752 0.1519 -0.2042 -0.4296 8093TIP3 H280854 10.096 11.200 10.649 0.5421 -0.6303 -0.7236 8094TIP3 OH280855 10.713 9.085 11.350 -0.0245 -0.3469 0.1742 8094TIP3 H180856 10.726 9.176 11.375 -0.0652 -0.0450 -0.8661 8094TIP3 H280857 10.671 9.045 11.426 -0.2750 0.5703 0.5256 8095TIP3 OH280858 9.701 2.990 1.993 0.1749 0.3408 -0.3755 8095TIP3 H180859 9.662 2.958 2.074 0.5675 0.7230 -0.0352 8095TIP3 H280860 9.695 2.915 1.932 1.0625 -0.3880 0.3957 8096TIP3 OH280861 8.260 11.350 10.609 0.3623 -0.1409 -0.2174 8096TIP3 H180862 8.337 11.321 10.658 0.8275 0.8230 -0.3606 8096TIP3 H280863 8.188 11.345 10.672 0.7393 -0.0316 0.2235 8097TIP3 OH280864 2.352 7.948 8.714 0.4490 0.2935 0.6858 8097TIP3 H180865 2.427 8.007 8.703 0.8833 0.1236 2.5458 8097TIP3 H280866 2.356 7.892 8.636 1.6534 0.9277 0.2451 8098TIP3 OH280867 6.502 1.098 10.958 -0.3325 -0.2650 0.5947 8098TIP3 H180868 6.418 1.083 11.003 -0.5335 -0.0023 0.3131 8098TIP3 H280869 6.568 1.068 11.020 -0.6893 -1.9319 0.2288 8099TIP3 OH280870 7.928 1.719 12.726 0.0628 0.7981 -0.0398 8099TIP3 H180871 7.942 1.753 12.814 0.8874 -1.9914 0.9911 8099TIP3 H280872 7.856 1.772 12.691 0.5005 2.7485 1.8182 8100TIP3 OH280873 1.399 6.877 9.990 0.1010 -0.4480 0.8562 8100TIP3 H180874 1.331 6.911 10.048 -0.5857 -0.8237 0.2878 8100TIP3 H280875 1.480 6.887 10.040 -0.3906 -0.1687 1.6204 8101TIP3 OH280876 11.209 6.971 1.639 -0.0716 0.0322 0.3067 8101TIP3 H180877 11.193 6.994 1.731 1.3521 -0.2736 0.6624 8101TIP3 H280878 11.222 7.056 1.596 1.7254 0.1313 0.9241 8102TIP3 OH280879 2.221 9.890 9.433 -0.0059 0.1135 -0.1992 8102TIP3 H180880 2.226 9.803 9.392 2.4656 0.3695 -0.5875 8102TIP3 H280881 2.280 9.944 9.381 0.9137 1.2163 1.8743 8103TIP3 OH280882 9.182 0.088 11.640 0.3194 0.4409 -0.0408 8103TIP3 H180883 9.106 0.146 11.632 -0.2703 -0.2954 0.0887 8103TIP3 H280884 9.212 0.074 11.551 -1.1192 -1.0860 -0.3362 8104TIP3 OH280885 2.672 5.552 10.196 0.4937 -0.1489 -0.1453 8104TIP3 H180886 2.703 5.503 10.272 0.8446 0.5291 0.1675 8104TIP3 H280887 2.579 5.567 10.213 0.4738 -0.3691 -0.0575 8105TIP3 OH280888 5.956 0.350 10.807 -0.3794 -0.0371 -0.2805 8105TIP3 H180889 6.000 0.361 10.722 -1.7537 -0.2283 -1.0390 8105TIP3 H280890 5.974 0.260 10.832 0.6388 0.2315 0.0007 8106TIP3 OH280891 9.770 6.422 12.988 -0.3904 -0.0311 0.4419 8106TIP3 H180892 9.742 6.332 13.005 -1.0320 0.0046 -0.3325 8106TIP3 H280893 9.836 6.413 12.919 0.0289 0.0438 0.8308 8107TIP3 OH280894 1.476 3.595 9.615 -0.4723 0.5002 0.1513 8107TIP3 H180895 1.433 3.561 9.536 0.9888 0.8501 -0.8352 8107TIP3 H280896 1.564 3.558 9.612 -0.7637 -0.5027 2.3216 8108TIP3 OH280897 5.299 6.994 11.044 -0.5655 -0.9227 0.2026 8108TIP3 H180898 5.294 6.940 10.965 -1.5009 -2.5384 1.2815 8108TIP3 H280899 5.392 7.010 11.057 -0.4526 0.3849 -1.8315 8109TIP3 OH280900 8.540 0.683 10.543 0.0793 -0.3328 -0.3181 8109TIP3 H180901 8.501 0.751 10.489 -0.6850 -0.2316 0.3456 8109TIP3 H280902 8.468 0.624 10.564 -0.5103 1.3923 3.3249 8110TIP3 OH280903 6.268 3.734 8.510 0.2134 0.3372 -0.1878 8110TIP3 H180904 6.264 3.661 8.571 -1.0279 0.0154 -0.6193 8110TIP3 H280905 6.188 3.783 8.526 -0.7299 -0.3854 -2.2860 8111TIP3 OH280906 9.090 4.211 11.812 -0.2564 -0.6363 0.5855 8111TIP3 H180907 9.037 4.281 11.774 -1.0861 -0.2813 2.2953 8111TIP3 H280908 9.043 4.131 11.792 0.8708 -0.8176 -1.6822 8112TIP3 OH280909 7.161 7.230 10.040 -0.4034 -0.1574 0.7144 8112TIP3 H180910 7.081 7.251 9.992 -0.0538 -0.8731 -0.1967 8112TIP3 H280911 7.156 7.136 10.056 0.4916 -0.3093 0.1893 8113TIP3 OH280912 6.449 10.837 11.312 -0.1821 0.1580 -0.1272 8113TIP3 H180913 6.377 10.804 11.257 -0.5247 1.8027 -0.7242 8113TIP3 H280914 6.414 10.834 11.401 -1.8432 2.7965 -0.5741 8114TIP3 OH280915 10.663 4.021 11.593 -0.1526 0.5079 -0.1624 8114TIP3 H180916 10.642 4.114 11.594 0.6295 0.7029 1.5211 8114TIP3 H280917 10.755 4.016 11.567 1.0176 0.6044 3.3225 8115TIP3 OH280918 2.369 6.455 9.997 -0.4040 -0.0929 0.7393 8115TIP3 H180919 2.448 6.497 9.964 -0.3266 -0.2509 0.7219 8115TIP3 H280920 2.374 6.365 9.965 -0.6085 -0.0951 0.7087 8116TIP3 OH280921 2.767 11.562 0.468 -0.3238 -0.2537 0.3369 8116TIP3 H180922 2.745 11.490 0.409 0.2556 -0.8764 0.8719 8116TIP3 H280923 2.685 11.611 0.477 -0.6070 -0.5688 -0.3921 8117TIP3 OH280924 2.018 1.974 10.328 -0.3656 0.1496 -0.1647 8117TIP3 H180925 1.952 1.985 10.259 -1.1797 0.7093 0.6663 8117TIP3 H280926 2.013 2.056 10.378 0.5618 -0.0401 0.2587 8118TIP3 OH280927 6.845 3.906 0.309 0.3260 -0.0643 -0.0650 8118TIP3 H180928 6.767 3.883 0.360 -0.7277 2.0415 -0.6431 8118TIP3 H280929 6.822 3.884 0.219 1.5543 -2.1744 0.0580 8119TIP3 OH280930 0.977 8.622 0.228 -0.3588 0.0426 -0.0988 8119TIP3 H180931 1.024 8.655 0.305 -0.8354 2.8872 -0.8966 8119TIP3 H280932 1.044 8.620 0.159 0.0706 -2.5101 0.2932 8120TIP3 OH280933 11.143 9.304 13.087 0.9475 -0.5030 -0.2175 8120TIP3 H180934 11.171 9.324 12.998 -0.0246 0.3192 -0.3584 8120TIP3 H280935 11.077 9.370 13.107 1.7108 -0.1817 1.4088 8121TIP3 OH280936 2.989 0.772 11.781 0.2417 0.2415 0.5027 8121TIP3 H180937 2.957 0.726 11.703 0.2556 0.6158 0.2758 8121TIP3 H280938 3.066 0.721 11.808 -0.2017 -0.3228 0.7156 8122TIP3 OH280939 1.083 1.570 10.547 -0.0071 0.6596 0.0152 8122TIP3 H180940 1.026 1.505 10.588 -0.8786 0.2126 -1.8116 8122TIP3 H280941 1.026 1.616 10.485 1.6690 -0.2061 -2.3190 8123TIP3 OH280942 6.819 1.655 8.446 -0.0308 -0.3944 0.1374 8123TIP3 H180943 6.877 1.654 8.369 1.1930 1.9794 0.9296 8123TIP3 H280944 6.879 1.660 8.520 -1.1918 -2.7590 1.3431 8124TIP3 OH280945 10.197 9.206 12.087 0.0214 -0.3427 -0.1049 8124TIP3 H180946 10.161 9.158 12.013 2.2472 0.5128 -1.8806 8124TIP3 H280947 10.221 9.291 12.050 -0.1809 0.6956 1.9984 8125TIP3 OH280948 4.673 10.578 10.834 -0.2335 -0.6861 0.0608 8125TIP3 H180949 4.749 10.619 10.793 0.5968 -1.1370 1.0814 8125TIP3 H280950 4.688 10.588 10.928 -1.6534 -0.4328 0.2865 8126TIP3 OH280951 3.676 0.313 9.656 -0.0448 0.3067 -0.5998 8126TIP3 H180952 3.677 0.390 9.712 1.0603 1.6729 -2.3968 8126TIP3 H280953 3.605 0.329 9.593 0.8618 0.3973 -1.6401 8127TIP3 OH280954 7.829 6.198 10.274 0.4552 -0.0839 0.1283 8127TIP3 H180955 7.912 6.151 10.271 -0.9211 -2.6418 -1.2283 8127TIP3 H280956 7.762 6.130 10.285 -1.6318 1.5838 -1.2207 8128TIP3 OH280957 5.594 8.333 0.817 -0.1285 -0.5713 -0.5064 8128TIP3 H180958 5.683 8.368 0.807 -0.1361 0.1525 1.5786 8128TIP3 H280959 5.538 8.410 0.816 -0.3545 -0.6368 1.8043 8129TIP3 OH280960 8.994 0.539 8.744 0.4160 0.2282 -0.0127 8129TIP3 H180961 8.995 0.630 8.714 0.6335 0.3052 0.2295 8129TIP3 H280962 8.906 0.507 8.721 0.5585 0.3083 -0.6663 8130TIP3 OH280963 4.592 10.305 10.825 -0.9074 -0.3523 0.3565 8130TIP3 H180964 4.654 10.272 10.890 1.0889 0.1084 -1.2290 8130TIP3 H280965 4.623 10.393 10.804 -1.5028 -0.4852 -1.2107 8131TIP3 OH280966 1.053 9.035 9.193 0.2050 0.0795 -0.2319 8131TIP3 H180967 0.966 8.995 9.188 -0.2431 0.8871 0.7828 8131TIP3 H280968 1.112 8.969 9.155 -0.9097 -0.2345 -1.4902 8132TIP3 OH280969 1.579 6.475 11.962 -0.1039 -0.0912 0.3315 8132TIP3 H180970 1.666 6.509 11.940 -0.1287 -0.3355 -0.1610 8132TIP3 H280971 1.578 6.386 11.926 -0.6090 -0.0382 0.2029 8133TIP3 OH280972 11.455 2.349 8.911 -0.5362 0.0389 -0.2230 8133TIP3 H180973 11.492 2.333 8.998 0.9992 -0.2471 -0.8901 8133TIP3 H280974 11.416 2.265 8.885 -0.6192 0.0027 0.0220 8134TIP3 OH280975 11.232 2.276 12.470 -0.7923 -0.0737 0.3881 8134TIP3 H180976 11.265 2.207 12.412 1.4456 -1.2608 2.8080 8134TIP3 H280977 11.307 2.333 12.484 -0.8236 -0.5302 2.9585 8135TIP3 OH280978 2.206 10.546 11.024 0.2656 -0.3540 -0.0763 8135TIP3 H180979 2.249 10.495 11.093 0.4006 -0.5079 -0.2741 8135TIP3 H280980 2.257 10.627 11.020 -0.2716 0.0341 0.6077 8136TIP3 OH280981 8.342 8.133 8.602 -0.1747 0.1736 0.1097 8136TIP3 H180982 8.353 8.058 8.544 -1.1758 0.7368 -0.8442 8136TIP3 H280983 8.279 8.105 8.668 -1.1418 0.4006 -0.6960 8137TIP3 OH280984 0.134 5.665 12.833 -0.1400 -0.1828 0.0694 8137TIP3 H180985 0.168 5.580 12.805 1.0333 0.8695 -1.9190 8137TIP3 H280986 0.203 5.700 12.890 0.1962 0.1415 -0.5209 8138TIP3 OH280987 3.780 3.500 1.561 -0.5188 0.4629 -0.9053 8138TIP3 H180988 3.764 3.466 1.473 0.1056 0.7799 -1.1460 8138TIP3 H280989 3.861 3.457 1.589 -0.6516 0.4523 -0.5374 8139TIP3 OH280990 1.058 11.084 11.516 0.1686 -0.7944 -0.2315 8139TIP3 H180991 1.043 11.008 11.460 -2.0004 -1.5890 1.2478 8139TIP3 H280992 0.982 11.140 11.501 -0.7404 -1.2541 2.1286 8140TIP3 OH280993 6.090 0.927 11.276 0.0123 0.1089 0.4017 8140TIP3 H180994 6.107 0.833 11.273 -1.6451 -0.2630 1.4618 8140TIP3 H280995 6.115 0.954 11.364 0.4352 0.6790 0.1203 8141TIP3 OH280996 7.816 7.328 10.147 0.0028 0.3206 -0.1749 8141TIP3 H180997 7.821 7.379 10.066 -0.6478 0.1341 -0.3439 8141TIP3 H280998 7.871 7.252 10.132 1.4436 1.2406 0.2926 8142TIP3 OH280999 9.344 11.432 10.278 -0.1409 -0.0785 0.1362 8142TIP3 H181000 9.314 11.437 10.369 1.4735 -1.6053 0.8036 8142TIP3 H281001 9.434 11.401 10.284 0.6713 1.6382 -1.9116 8143TIP3 OH281002 3.277 1.930 10.407 -0.3866 0.0674 0.3521 8143TIP3 H181003 3.236 2.004 10.362 0.2847 0.8144 0.9508 8143TIP3 H281004 3.369 1.953 10.414 0.1190 -1.4813 -0.7339 8144TIP3 OH281005 4.690 8.406 12.810 -0.1401 -0.3758 0.1586 8144TIP3 H181006 4.764 8.443 12.762 -0.5865 0.1574 -0.1364 8144TIP3 H281007 4.728 8.372 12.891 0.2224 1.2070 0.6812 8145TIP3 OH281008 3.216 5.113 11.141 -0.3929 0.3573 0.4338 8145TIP3 H181009 3.159 5.047 11.181 1.3627 -1.3716 0.2440 8145TIP3 H281010 3.169 5.140 11.062 -1.8948 0.5689 1.3719 8146TIP3 OH281011 6.436 8.168 0.245 -0.7358 0.4324 -0.1302 8146TIP3 H181012 6.449 8.157 0.339 0.4522 -0.8814 -0.4169 8146TIP3 H281013 6.514 8.215 0.215 0.8074 -2.4608 -0.9871 8147TIP3 OH281014 9.094 10.210 0.197 0.2150 0.0483 0.5333 8147TIP3 H181015 9.093 10.154 0.274 -0.3291 -0.2491 0.3088 8147TIP3 H281016 9.082 10.151 0.123 -0.2972 0.4518 0.2907 8148TIP3 OH281017 2.779 1.393 9.104 -0.3483 -0.2194 -0.4066 8148TIP3 H181018 2.825 1.309 9.102 1.2829 0.4712 2.2674 8148TIP3 H281019 2.739 1.395 9.191 -0.7073 1.5703 -0.5950 8149TIP3 OH281020 1.000 6.196 13.005 0.7240 -0.5982 0.6836 8149TIP3 H181021 1.055 6.251 13.060 0.9830 -1.1512 0.9880 8149TIP3 H281022 1.055 6.172 12.931 0.3259 0.2715 0.0945 8150TIP3 OH281023 4.177 3.358 0.687 0.3393 0.2687 -0.6232 8150TIP3 H181024 4.108 3.292 0.690 1.5898 -1.0501 0.3582 8150TIP3 H281025 4.167 3.400 0.601 -1.3187 -0.2628 -0.7123 8151TIP3 OH281026 3.070 10.723 2.899 0.6515 -0.0196 0.1895 8151TIP3 H181027 3.018 10.776 2.838 2.4931 1.2424 -0.3760 8151TIP3 H281028 3.117 10.661 2.843 -0.1595 -1.1267 0.6936 8152TIP3 OH281029 9.613 2.337 9.241 -0.3789 0.3259 -0.4033 8152TIP3 H181030 9.688 2.382 9.281 -0.7793 0.6534 -0.0123 8152TIP3 H281031 9.571 2.405 9.187 -0.8937 0.3795 0.0619 8153TIP3 OH281032 8.873 7.642 10.821 0.1798 0.0724 0.4455 8153TIP3 H181033 8.868 7.736 10.804 2.7205 0.2669 0.4351 8153TIP3 H281034 8.875 7.602 10.734 1.2781 0.2032 0.3935 8154TIP3 OH281035 3.177 0.483 8.433 0.1525 0.0287 0.2277 8154TIP3 H181036 3.114 0.413 8.420 -0.6617 0.5760 1.0571 8154TIP3 H281037 3.224 0.459 8.513 -0.1584 0.4200 0.5399 8155TIP3 OH281038 2.787 9.233 9.726 0.2980 -0.2853 0.3708 8155TIP3 H181039 2.772 9.159 9.784 1.6715 -2.6794 -2.0883 8155TIP3 H281040 2.708 9.238 9.672 -0.1705 0.6801 1.1188 8156TIP3 OH281041 1.383 2.161 3.269 -0.2337 0.2366 -0.4183 8156TIP3 H181042 1.366 2.155 3.175 -0.3812 -0.4730 -0.3508 8156TIP3 H281043 1.305 2.123 3.310 -0.6800 1.5723 0.0264 8157TIP3 OH281044 4.958 7.225 11.894 -0.0139 0.3872 -0.4331 8157TIP3 H181045 4.952 7.190 11.983 2.2251 -0.9165 -0.7214 8157TIP3 H281046 4.873 7.267 11.880 -1.0904 -0.8549 1.6900 8158TIP3 OH281047 4.926 9.157 1.305 -0.4500 0.0848 0.2087 8158TIP3 H181048 4.832 9.146 1.297 -0.5871 1.9943 -1.6430 8158TIP3 H281049 4.938 9.243 1.345 0.4836 0.3759 -0.6377 8159TIP3 OH281050 0.295 10.703 12.696 0.5197 0.0626 0.6214 8159TIP3 H181051 0.345 10.779 12.667 1.0176 -0.5521 -0.1748 8159TIP3 H281052 0.293 10.645 12.620 1.8003 -1.5808 1.7795 8160TIP3 OH281053 2.581 0.624 12.075 0.2631 0.2151 0.4239 8160TIP3 H181054 2.659 0.662 12.035 0.4481 -0.0081 0.5700 8160TIP3 H281055 2.510 0.642 12.013 0.3708 0.6869 0.4339 8161TIP3 OH281056 6.849 9.496 8.792 0.1306 -0.3058 -0.2267 8161TIP3 H181057 6.943 9.480 8.796 -0.0780 -1.8053 -0.7895 8161TIP3 H281058 6.815 9.458 8.874 -0.0728 -0.4586 -0.3809 8162TIP3 OH281059 9.035 1.751 10.190 0.4456 -0.1168 -0.6793 8162TIP3 H181060 9.092 1.828 10.197 0.3716 -0.1902 0.9173 8162TIP3 H281061 9.046 1.723 10.099 0.0391 2.0910 -1.4780 8163TIP3 OH281062 4.127 10.566 10.192 0.3261 0.4804 0.3199 8163TIP3 H181063 4.045 10.616 10.196 0.0142 0.0512 -0.4555 8163TIP3 H281064 4.100 10.475 10.199 0.8586 0.3857 1.2975 8164TIP3 OH281065 0.180 3.726 11.210 0.3558 -0.1163 0.7917 8164TIP3 H181066 0.259 3.778 11.224 -0.5055 0.7986 2.5391 8164TIP3 H281067 0.113 3.768 11.264 -0.6517 -2.4081 1.4704 8165TIP3 OH281068 9.049 2.438 8.024 0.0822 -0.2926 -0.4603 8165TIP3 H181069 8.996 2.405 8.097 2.1494 -1.2276 0.7013 8165TIP3 H281070 9.106 2.365 8.001 1.1916 0.8118 -1.3510 8166TIP3 OH281071 5.112 6.043 9.437 -0.1736 0.1465 0.4229 8166TIP3 H181072 5.111 5.999 9.351 0.5177 0.0566 0.4555 8166TIP3 H281073 5.128 5.972 9.499 -0.4180 0.2505 0.6070 8167TIP3 OH281074 6.186 9.188 11.206 -0.5868 0.0657 0.2340 8167TIP3 H181075 6.255 9.237 11.161 -0.9180 1.1822 0.8909 8167TIP3 H281076 6.114 9.185 11.143 -0.4724 0.2116 0.0964 8168TIP3 OH281077 2.283 0.151 12.594 0.1450 0.3072 0.2745 8168TIP3 H181078 2.243 0.153 12.507 1.4281 1.3001 -0.3387 8168TIP3 H281079 2.303 0.059 12.610 -1.0588 -0.0114 -0.0215 8169TIP3 OH281080 3.866 7.796 10.037 0.6796 0.0915 0.3082 8169TIP3 H181081 3.804 7.724 10.026 -1.6879 2.2543 -1.6920 8169TIP3 H281082 3.855 7.822 10.129 1.1378 -1.6295 0.8948 8170TIP3 OH281083 8.285 0.564 11.214 -0.4947 -0.3186 0.2404 8170TIP3 H181084 8.297 0.502 11.143 -1.6765 0.9587 -1.1518 8170TIP3 H281085 8.373 0.588 11.241 -0.0162 -0.5401 -1.0863 8171TIP3 OH281086 0.375 7.271 3.010 0.8118 -0.9220 -0.0259 8171TIP3 H181087 0.364 7.177 2.996 -1.9182 -0.7107 0.1904 8171TIP3 H281088 0.331 7.288 3.093 2.2335 0.4222 0.4983 8172TIP3 OH281089 10.594 4.154 2.853 0.4077 0.1232 -0.3513 8172TIP3 H181090 10.545 4.073 2.866 -0.1457 0.3991 -0.6969 8172TIP3 H281091 10.561 4.213 2.922 1.7941 -0.3739 0.7955 8173TIP3 OH281092 11.461 10.240 10.369 -0.7925 -0.1754 -0.0883 8173TIP3 H181093 11.440 10.324 10.328 0.9993 0.7910 0.8596 8173TIP3 H281094 11.422 10.246 10.457 0.8022 0.4343 0.6164 8174TIP3 OH281095 4.431 0.815 8.591 0.5718 -0.5738 -0.3466 8174TIP3 H181096 4.466 0.729 8.568 -0.0200 -1.2026 0.9559 8174TIP3 H281097 4.508 0.869 8.608 0.9767 -0.4845 -2.2793 8175TIP3 OH281098 0.913 8.571 11.457 -0.4075 0.1538 -0.4922 8175TIP3 H181099 0.855 8.498 11.478 0.1600 -0.3054 -0.4737 8175TIP3 H281100 0.894 8.637 11.523 -0.3865 -0.2940 -0.0242 8176TIP3 OH281101 4.280 2.693 0.996 -0.5712 0.3731 0.2969 8176TIP3 H181102 4.244 2.746 0.925 -0.6641 0.4849 0.4274 8176TIP3 H281103 4.207 2.636 1.022 -0.3478 -0.1197 -0.1301 8177TIP3 OH281104 0.590 6.736 11.046 -0.1285 0.5574 -0.4255 8177TIP3 H181105 0.517 6.721 10.986 0.7134 0.3739 -1.4353 8177TIP3 H281106 0.549 6.773 11.125 -1.1955 1.2515 -1.2838 8178TIP3 OH281107 10.915 7.203 13.562 0.6840 -0.4358 -0.2940 8178TIP3 H181108 10.922 7.298 13.564 1.9817 -0.5247 0.2415 8178TIP3 H281109 11.005 7.172 13.552 0.3981 -1.6191 0.5474 8179TIP3 OH281110 6.936 7.884 3.064 -0.3594 -0.2776 -0.7075 8179TIP3 H181111 6.931 7.943 3.139 -0.6337 -0.8311 -0.2876 8179TIP3 H281112 6.892 7.932 2.993 -0.8534 -0.1012 -0.2870 8180TIP3 OH281113 4.861 0.979 13.240 1.0423 -0.1149 0.2055 8180TIP3 H181114 4.928 0.938 13.185 -0.2344 -0.5955 -1.0856 8180TIP3 H281115 4.821 1.045 13.183 -2.1544 -2.4277 -0.5744 8181TIP3 OH281116 7.215 9.731 9.979 -1.1587 -0.1657 -0.4524 8181TIP3 H181117 7.238 9.703 10.068 0.3368 0.2493 -0.6857 8181TIP3 H281118 7.120 9.720 9.975 -1.2137 -0.5292 1.0781 8182TIP3 OH281119 5.674 11.576 12.654 -0.2105 -0.7746 0.1309 8182TIP3 H181120 5.675 11.482 12.669 1.8757 -0.8314 -0.0371 8182TIP3 H281121 5.726 11.588 12.575 -1.3143 0.4644 -0.4554 8183TIP3 OH281122 7.063 9.495 11.340 0.3991 -0.1892 0.0476 8183TIP3 H181123 7.064 9.423 11.277 1.5856 0.4006 -0.6259 8183TIP3 H281124 7.114 9.564 11.299 -1.2191 1.2943 0.4080 8184TIP3 OH281125 10.409 5.563 10.031 0.2062 0.1842 -0.2485 8184TIP3 H181126 10.466 5.489 10.012 0.2847 0.3948 -0.8693 8184TIP3 H281127 10.454 5.611 10.100 -1.7942 -2.5666 3.3022 8185TIP3 OH281128 5.343 2.610 9.272 0.4448 -0.0732 0.1428 8185TIP3 H181129 5.252 2.638 9.263 0.6392 0.3844 -0.4574 8185TIP3 H281130 5.349 2.530 9.221 -0.2484 -1.6002 2.3051 8186TIP3 OH281131 6.560 7.567 0.460 0.4207 -0.4413 0.1986 8186TIP3 H181132 6.499 7.550 0.532 0.9852 1.9687 1.3367 8186TIP3 H281133 6.536 7.502 0.394 -2.5273 -0.4271 1.0822 8187TIP3 OH281134 7.360 11.510 10.050 -0.5348 0.3040 -0.2998 8187TIP3 H181135 7.303 11.583 10.073 0.1529 0.9994 -0.7520 8187TIP3 H281136 7.319 11.469 9.975 -1.0821 0.0269 0.1424 8188TIP3 OH281137 6.706 9.346 9.704 0.0988 0.6851 0.2429 8188TIP3 H181138 6.743 9.264 9.734 0.0062 -0.0745 -1.5580 8188TIP3 H281139 6.778 9.409 9.708 0.8671 -0.1086 -0.6469 8189TIP3 OH281140 6.222 11.078 11.210 -0.4372 -0.4709 0.3321 8189TIP3 H181141 6.163 11.135 11.260 0.7876 -0.5460 1.9441 8189TIP3 H281142 6.187 10.990 11.224 -2.5823 -0.2169 -2.5045 8190TIP3 OH281143 6.524 9.397 11.872 0.4389 -0.1167 0.0975 8190TIP3 H181144 6.531 9.491 11.853 1.5109 0.3342 2.3398 8190TIP3 H281145 6.557 9.353 11.794 0.6068 1.4003 -0.7121 8191TIP3 OH281146 8.549 7.892 13.089 0.2765 0.4350 0.1904 8191TIP3 H181147 8.566 7.986 13.087 0.7884 0.3396 -0.9055 8191TIP3 H281148 8.478 7.879 13.026 1.0200 -0.0407 -0.5702 8192TIP3 OH281149 4.790 10.041 9.333 -0.3465 0.2062 0.3252 8192TIP3 H181150 4.739 10.116 9.365 -0.6328 0.4675 -0.6951 8192TIP3 H281151 4.757 10.027 9.244 -0.5625 -1.3707 0.6319 8193TIP3 OH281152 4.695 11.548 11.477 -0.4875 0.7038 -0.6808 8193TIP3 H181153 4.690 11.453 11.487 -1.3602 0.9572 2.2523 8193TIP3 H281154 4.610 11.573 11.442 -1.0701 0.5201 0.5221 8194TIP3 OH281155 2.118 7.259 1.775 -0.3640 0.1457 0.3712 8194TIP3 H181156 2.169 7.327 1.730 -0.0446 1.0453 1.9915 8194TIP3 H281157 2.147 7.177 1.737 -0.9084 0.9004 -1.7991 8195TIP3 OH281158 11.623 11.141 9.615 0.2400 0.6533 -0.2186 8195TIP3 H181159 11.610 11.137 9.710 -0.6776 1.9044 -0.2551 8195TIP3 H281160 11.636 11.234 9.598 3.1028 0.1922 -1.0300 8196TIP3 OH281161 6.033 4.419 13.466 -0.5043 -0.0074 -0.7521 8196TIP3 H181162 5.999 4.331 13.479 -0.1619 -0.2150 -1.2040 8196TIP3 H281163 6.120 4.406 13.427 -0.0215 0.5090 0.1202 8197TIP3 OH281164 7.228 9.526 9.801 0.3210 0.0306 -0.0486 8197TIP3 H181165 7.209 9.606 9.850 -1.5330 -0.5097 0.2274 8197TIP3 H281166 7.261 9.465 9.867 0.0368 0.0355 0.1039 8198TIP3 OH281167 10.205 7.713 10.256 -0.2511 -0.5479 -0.2437 8198TIP3 H181168 10.195 7.796 10.209 1.8495 -0.1258 -0.0055 8198TIP3 H281169 10.238 7.652 10.190 0.6571 -0.5120 0.1667 8199TIP3 OH281170 8.696 6.971 8.390 -0.0066 -0.0991 0.3584 8199TIP3 H181171 8.663 7.059 8.370 -1.0985 -0.8703 -1.5079 8199TIP3 H281172 8.773 6.961 8.334 0.3736 -0.1799 0.8909 8200TIP3 OH281173 4.103 10.773 9.684 0.3778 0.2785 -0.3120 8200TIP3 H181174 4.049 10.762 9.762 -1.4895 -1.0967 -1.7120 8200TIP3 H281175 4.103 10.687 9.642 -0.1966 1.3736 -2.7521 8201TIP3 OH281176 2.597 10.528 8.997 0.5966 0.0013 0.4324 8201TIP3 H181177 2.656 10.571 8.936 0.7817 -0.4017 0.3241 8201TIP3 H281178 2.654 10.505 9.071 0.5136 -0.1265 0.4547 8202TIP3 OH281179 2.526 9.589 11.572 0.9754 -0.0449 0.4287 8202TIP3 H181180 2.430 9.580 11.568 1.0169 -0.8490 1.0256 8202TIP3 H281181 2.549 9.552 11.657 1.8511 -0.1134 0.1617 8203TIP3 OH281182 5.117 9.315 12.264 -0.3935 0.2459 -0.0802 8203TIP3 H181183 5.142 9.275 12.347 -1.6848 -1.3839 -0.4314 8203TIP3 H281184 5.091 9.404 12.287 3.0949 1.2377 0.6349 8204TIP3 OH281185 1.286 1.782 11.536 0.5007 -0.0354 -0.7210 8204TIP3 H181186 1.298 1.864 11.489 -0.0644 1.2682 1.2733 8204TIP3 H281187 1.369 1.735 11.523 0.9171 0.9369 -1.7252 8205TIP3 OH281188 4.295 1.484 9.458 -0.3233 0.1161 0.2173 8205TIP3 H181189 4.233 1.480 9.385 0.0666 -0.5773 -0.0810 8205TIP3 H281190 4.304 1.578 9.476 1.1461 0.4748 -1.9978 8206TIP3 OH281191 6.458 2.414 11.813 0.3264 0.2451 0.4316 8206TIP3 H181192 6.424 2.483 11.756 -0.1740 0.5864 1.1190 8206TIP3 H281193 6.546 2.444 11.837 1.2551 -0.7571 -1.5476 8207TIP3 OH281194 9.229 1.315 9.728 -0.2094 -0.1737 0.4477 8207TIP3 H181195 9.250 1.350 9.642 0.4029 0.7879 0.9647 8207TIP3 H281196 9.188 1.230 9.711 1.2244 -0.6563 -0.7245 8208TIP3 OH281197 7.290 -0.011 8.496 -0.6106 1.0905 -0.7281 8208TIP3 H181198 7.352 0.004 8.425 -0.1934 0.1109 -0.5954 8208TIP3 H281199 7.273 0.075 8.533 0.1845 1.4434 -1.1781 8209TIP3 OH281200 3.216 10.669 9.911 0.0318 0.7727 0.0240 8209TIP3 H181201 3.130 10.687 9.950 -0.5394 -2.1216 0.3017 8209TIP3 H281202 3.214 10.716 9.828 -2.1796 0.1853 -0.3302 8210TIP3 OH281203 0.382 9.233 11.775 0.8655 0.5881 0.3627 8210TIP3 H181204 0.346 9.145 11.785 2.2724 -0.0358 0.2330 8210TIP3 H281205 0.313 9.291 11.808 0.0753 -0.5789 0.8447 8211TIP3 OH281206 6.055 1.451 8.993 0.0129 -0.2340 0.6636 8211TIP3 H181207 6.116 1.484 8.927 2.3554 -2.1469 1.7167 8211TIP3 H281208 6.006 1.383 8.948 1.1166 -1.0526 0.6456 8212TIP3 OH281209 8.017 7.149 9.991 0.2971 -0.1329 -0.0270 8212TIP3 H181210 8.106 7.184 9.983 0.0010 0.2598 -2.0176 8212TIP3 H281211 7.984 7.146 9.902 -2.1691 0.9529 0.7570 8213TIP3 OH281212 6.967 0.102 11.505 0.1181 0.2963 0.2535 8213TIP3 H181213 6.913 0.035 11.463 -0.0834 0.3256 0.4639 8213TIP3 H281214 7.030 0.128 11.438 -0.2440 0.3911 -0.0543 8214TIP3 OH281215 4.176 9.886 13.354 -0.3092 0.4282 -0.6507 8214TIP3 H181216 4.150 9.796 13.334 1.3055 -0.1099 -0.4329 8214TIP3 H281217 4.196 9.925 13.268 0.8958 -0.0430 -0.5926 8215TIP3 OH281218 1.072 2.822 12.216 -0.3575 0.0965 0.0127 8215TIP3 H181219 0.989 2.774 12.223 -0.8298 0.4852 -2.1784 8215TIP3 H281220 1.072 2.856 12.127 2.8555 -1.1363 -0.5797 8216TIP3 OH281221 3.819 3.021 12.371 -0.2042 0.6817 -0.0069 8216TIP3 H181222 3.829 3.016 12.276 1.4860 0.8456 0.1366 8216TIP3 H281223 3.909 3.023 12.405 -0.6546 -2.2805 1.7603 8217TIP3 OH281224 0.157 0.567 2.955 0.6885 0.2952 -0.3009 8217TIP3 H181225 0.098 0.642 2.955 1.7948 1.1858 0.2206 8217TIP3 H281226 0.239 0.600 2.990 1.7211 -0.7614 -1.5990 8218TIP3 OH281227 8.989 1.867 11.331 -0.3521 -0.3140 -0.3987 8218TIP3 H181228 9.073 1.892 11.369 -0.6864 -0.1667 0.2498 8218TIP3 H281229 8.925 1.880 11.401 -0.9766 -0.0595 -0.9976 8219TIP3 OH281230 11.058 10.323 0.142 -0.3093 -0.2871 -0.4836 8219TIP3 H181231 11.009 10.325 0.060 -0.2272 -0.1162 -0.5290 8219TIP3 H281232 11.075 10.230 0.157 -1.5031 -0.4411 0.0484 8220TIP3 OH281233 6.336 0.076 12.770 -0.5553 -0.3906 -0.3071 8220TIP3 H181234 6.304 0.076 12.680 -1.8051 -0.8480 0.1121 8220TIP3 H281235 6.402 0.006 12.772 1.4717 1.3788 -1.4864 8221TIP3 OH281236 3.220 6.511 10.847 -0.2503 -0.2581 0.3764 8221TIP3 H181237 3.251 6.432 10.890 -0.6981 1.9419 5.4506 8221TIP3 H281238 3.299 6.564 10.835 -0.2172 -0.6055 -1.0849 8222TIP3 OH281239 7.145 8.832 9.239 -0.1893 -0.7129 0.5688 8222TIP3 H181240 7.198 8.776 9.295 0.6709 -0.7048 -0.2316 8222TIP3 H281241 7.072 8.777 9.211 0.3840 -1.2847 0.1873 8223TIP3 OH281242 3.549 1.958 1.485 -0.6054 0.4033 0.0503 8223TIP3 H181243 3.455 1.950 1.468 -0.5637 -0.3091 0.1406 8223TIP3 H281244 3.554 1.992 1.575 -0.7838 -3.3036 1.6201 8224TIP3 OH281245 3.002 4.646 11.512 0.3107 0.1187 -0.5631 8224TIP3 H181246 2.974 4.682 11.596 2.3603 2.1253 -0.6679 8224TIP3 H281247 3.074 4.587 11.534 -0.9556 -1.5892 -0.7237 8225TIP3 OH281248 5.874 4.157 12.411 -0.2832 0.0626 -0.1874 8225TIP3 H181249 5.890 4.206 12.330 2.9242 1.3576 1.0756 8225TIP3 H281250 5.957 4.112 12.428 -1.4110 -1.4894 1.5782 8226TIP3 OH281251 4.712 5.874 11.280 -0.3503 0.2944 -0.0984 8226TIP3 H181252 4.740 5.955 11.237 1.1457 1.3015 2.5483 8226TIP3 H281253 4.665 5.826 11.212 -2.0034 3.6948 -1.6060 8227TIP3 OH281254 1.997 10.652 1.412 0.2196 -0.1796 -0.4419 8227TIP3 H181255 2.073 10.620 1.459 -0.2955 1.4543 1.6746 8227TIP3 H281256 2.026 10.660 1.321 2.0686 -1.0367 0.0338 8228TIP3 OH281257 8.037 0.614 9.936 -0.0348 0.7392 -0.6417 8228TIP3 H181258 8.037 0.583 10.026 -1.2803 1.3183 -0.4287 8228TIP3 H281259 8.008 0.539 9.884 0.1924 0.5619 -0.5158 8229TIP3 OH281260 0.492 3.606 12.935 0.3873 -0.5893 -0.3575 8229TIP3 H181261 0.481 3.593 13.029 1.5137 -1.4967 -0.3381 8229TIP3 H281262 0.532 3.693 12.927 0.9436 -0.8082 0.0457 8230TIP3 OH281263 5.396 11.033 8.711 0.4236 -0.2420 -0.1593 8230TIP3 H181264 5.366 10.985 8.634 -2.1798 -1.1907 1.3020 8230TIP3 H281265 5.424 11.118 8.677 -0.8348 -0.5475 -2.1384 8231TIP3 OH281266 5.154 10.777 8.704 0.5324 0.0266 0.2775 8231TIP3 H181267 5.192 10.727 8.631 -0.1839 -0.0286 -0.0623 8231TIP3 H281268 5.211 10.758 8.778 -0.1969 -1.9810 0.3744 8232TIP3 OH281269 7.014 2.731 0.812 -0.5595 -0.0509 0.4686 8232TIP3 H181270 7.086 2.787 0.783 -0.8793 0.0255 -0.2007 8232TIP3 H281271 7.017 2.734 0.907 0.4424 -0.2042 0.4449 8233TIP3 OH281272 3.783 10.597 9.087 0.1040 -0.0204 -0.1551 8233TIP3 H181273 3.834 10.518 9.072 -0.4988 -0.3062 -0.7773 8233TIP3 H281274 3.806 10.655 9.014 0.7323 0.4837 0.4340 8234TIP3 OH281275 7.435 5.388 0.068 -0.6011 -0.2454 -0.3089 8234TIP3 H181276 7.507 5.431 0.022 -0.2389 -0.5084 0.0068 8234TIP3 H281277 7.424 5.304 0.023 -1.4173 0.2309 -1.0312 8235TIP3 OH281278 1.140 3.797 0.660 0.3730 -0.1973 0.5810 8235TIP3 H181279 1.228 3.815 0.628 -0.1432 -0.3735 -1.0013 8235TIP3 H281280 1.136 3.702 0.668 0.0180 -0.2695 -0.3339 8236TIP3 OH281281 4.896 8.716 10.932 0.1463 0.7166 0.0656 8236TIP3 H181282 4.845 8.635 10.921 1.5428 -0.4011 1.4596 8236TIP3 H281283 4.839 8.773 10.984 -0.3974 0.1982 0.0537 8237TIP3 OH281284 3.843 2.490 9.572 -0.0026 0.2254 -0.2404 8237TIP3 H181285 3.777 2.558 9.575 -0.2826 0.0068 -1.1148 8237TIP3 H281286 3.905 2.512 9.642 0.9535 2.4303 -1.6997 8238TIP3 OH281287 2.113 11.636 10.473 -0.1116 -0.0629 0.5166 8238TIP3 H181288 2.061 11.651 10.551 0.1582 -1.4708 0.9933 8238TIP3 H281289 2.089 11.548 10.444 0.3403 0.1490 -0.5582 8239TIP3 OH281290 5.090 7.931 0.635 0.2616 -0.0335 0.2889 8239TIP3 H181291 5.150 7.856 0.631 0.0116 -0.2274 -3.4778 8239TIP3 H281292 5.137 8.001 0.591 0.3702 2.1013 3.4824 8240TIP3 OH281293 9.546 0.709 12.898 -0.4071 -0.5527 0.5383 8240TIP3 H181294 9.558 0.698 12.803 -1.2737 0.2609 0.3233 8240TIP3 H281295 9.626 0.673 12.936 -0.2985 -1.4198 -0.4696 8241TIP3 OH281296 4.752 8.482 10.925 0.0718 0.4469 -0.1759 8241TIP3 H181297 4.693 8.483 10.850 -3.0538 0.0870 2.1139 8241TIP3 H281298 4.744 8.395 10.963 1.7945 0.5189 0.4960 8242TIP3 OH281299 10.138 8.934 1.068 0.3347 -0.0213 0.2768 8242TIP3 H181300 10.187 8.904 1.144 0.5732 -0.4586 -0.0371 8242TIP3 H281301 10.139 8.858 1.008 0.5505 0.4587 -0.3453 8243TIP3 OH281302 6.617 10.241 11.750 -0.3124 -0.1793 -0.0331 8243TIP3 H181303 6.602 10.321 11.801 -0.6873 1.0212 -1.8966 8243TIP3 H281304 6.642 10.273 11.663 -1.4545 -2.0939 -1.1285 8244TIP3 OH281305 9.778 2.854 8.704 -0.0858 -0.3799 -0.2396 8244TIP3 H181306 9.845 2.851 8.637 0.1702 -0.8702 0.0372 8244TIP3 H281307 9.695 2.855 8.656 -0.0034 -2.8904 -0.5746 8245TIP3 OH281308 3.343 3.259 10.385 0.2085 -0.4458 0.6764 8245TIP3 H181309 3.250 3.255 10.408 0.1420 0.9601 0.7550 8245TIP3 H281310 3.360 3.177 10.338 -0.5565 -1.6327 2.4019 8246TIP3 OH281311 9.783 8.608 10.719 0.0658 -0.4404 0.4547 8246TIP3 H181312 9.758 8.522 10.752 -1.8046 -0.5470 -1.0829 8246TIP3 H281313 9.854 8.636 10.777 0.2719 -2.7076 1.4016 8247TIP3 OH281314 10.242 1.880 10.897 0.4527 0.2648 0.1471 8247TIP3 H181315 10.257 1.829 10.818 -1.9716 0.0072 -0.2413 8247TIP3 H281316 10.240 1.971 10.868 -0.7303 0.1523 -0.2031 8248TIP3 OH281317 2.290 7.949 1.184 -0.5542 0.3390 0.7854 8248TIP3 H181318 2.238 8.006 1.242 -2.8873 -1.1983 0.3527 8248TIP3 H281319 2.277 7.986 1.097 0.4944 0.9016 0.8503 8249TIP3 OH281320 6.515 3.928 9.978 0.2035 0.0227 0.5812 8249TIP3 H181321 6.590 3.977 10.011 -1.1196 2.6996 -0.1035 8249TIP3 H281322 6.462 3.909 10.056 -1.0635 3.0571 0.6246 8250TIP3 OH281323 7.581 8.243 9.854 0.0159 0.4097 -0.2145 8250TIP3 H181324 7.501 8.225 9.804 -1.5948 2.3948 1.4464 8250TIP3 H281325 7.604 8.333 9.831 0.6666 0.5003 0.7459 8251TIP3 OH281326 3.266 0.612 12.123 -0.2536 -0.5945 0.2253 8251TIP3 H181327 3.305 0.654 12.199 -0.6146 2.2766 -1.0547 8251TIP3 H281328 3.175 0.597 12.147 0.0006 -1.1900 0.8691 8252TIP3 OH281329 10.415 8.107 11.989 0.3410 -0.1069 -0.1769 8252TIP3 H181330 10.339 8.143 12.034 -0.0271 -2.4513 1.2423 8252TIP3 H281331 10.380 8.076 11.905 0.2616 0.9647 -0.5540 8253TIP3 OH281332 5.129 0.934 12.152 0.6258 -0.1726 -0.0311 8253TIP3 H181333 5.111 0.982 12.233 -1.5296 0.9728 -1.1047 8253TIP3 H281334 5.100 0.844 12.170 -0.0680 0.1340 0.4028 8254TIP3 OH281335 6.262 8.864 11.917 -0.1183 -0.0041 0.1591 8254TIP3 H181336 6.242 8.844 12.009 1.4331 1.8576 0.9733 8254TIP3 H281337 6.204 8.937 11.896 -0.1571 -0.1404 -0.2071 8255TIP3 OH281338 4.008 6.030 11.667 -0.6819 -0.3753 0.0501 8255TIP3 H181339 3.989 5.942 11.701 -0.2453 -1.5119 -2.4515 8255TIP3 H281340 4.039 6.015 11.578 2.2379 2.1163 0.5043 8256TIP3 OH281341 4.039 2.609 0.642 -0.2085 -0.6979 0.3921 8256TIP3 H181342 3.994 2.558 0.574 1.4226 -1.9574 0.1953 8256TIP3 H281343 4.132 2.598 0.623 0.2834 2.8601 0.0207 8257TIP3 OH281344 10.720 8.292 9.070 -0.0379 0.4139 -0.3857 8257TIP3 H181345 10.804 8.279 9.026 0.2235 2.4609 -0.5782 8257TIP3 H281346 10.688 8.376 9.036 -1.4385 0.4008 0.8204 8258TIP3 OH281347 6.609 8.297 3.792 0.5786 0.3303 -0.2112 8258TIP3 H181348 6.609 8.263 3.881 -1.1782 -0.8925 -0.6396 8258TIP3 H281349 6.661 8.233 3.742 -0.3319 -0.2320 -0.4673 8259TIP3 OH281350 6.200 5.981 3.753 -0.3361 0.3166 -0.8131 8259TIP3 H181351 6.251 6.023 3.684 0.7400 1.8372 0.8456 8259TIP3 H281352 6.215 5.887 3.740 1.6022 0.6576 -1.3397 8260TIP3 OH281353 10.648 10.244 0.913 0.1316 -0.3230 -0.3152 8260TIP3 H181354 10.688 10.237 0.999 -0.9982 0.7851 0.3139 8260TIP3 H281355 10.679 10.166 0.866 0.5429 -1.0729 1.1608 8261TIP3 OH281356 2.937 9.299 1.349 0.0086 0.2250 -0.3107 8261TIP3 H181357 2.844 9.318 1.361 -1.4485 0.5900 -7.3381 8261TIP3 H281358 2.942 9.204 1.339 0.8516 0.0162 1.6347 8262TIP3 OH281359 8.760 5.102 9.619 0.1641 -0.1985 -0.2317 8262TIP3 H181360 8.774 5.192 9.591 0.4301 -0.2454 -0.2609 8262TIP3 H281361 8.697 5.067 9.557 1.3987 -0.5594 -1.3362 8263TIP3 OH281362 6.068 2.347 0.212 0.1808 0.0223 -0.4703 8263TIP3 H181363 6.052 2.282 0.143 -1.1774 0.6926 -0.8328 8263TIP3 H281364 6.161 2.367 0.204 0.0248 0.2513 -2.3057 8264TIP3 OH281365 6.212 2.584 9.113 0.5655 -0.1106 0.2178 8264TIP3 H181366 6.301 2.556 9.134 0.6195 0.8141 1.2670 8264TIP3 H281367 6.170 2.504 9.080 1.1598 -1.0651 1.6879 8265TIP3 OH281368 7.026 0.534 13.037 -0.4463 -0.8308 -0.3211 8265TIP3 H181369 7.057 0.583 12.961 2.5853 -1.6875 0.2282 8265TIP3 H281370 7.105 0.491 13.072 -2.3685 -3.4944 1.1042 8266TIP3 OH281371 6.406 3.787 10.916 0.0747 -0.1302 -0.0094 8266TIP3 H181372 6.372 3.876 10.926 2.0951 0.7320 -0.3030 8266TIP3 H281373 6.439 3.764 11.003 -2.3912 -1.5148 0.6364 8267TIP3 OH281374 3.332 11.372 13.166 0.0567 0.1270 -0.2702 8267TIP3 H181375 3.326 11.284 13.205 -0.5133 0.5508 0.6228 8267TIP3 H281376 3.416 11.406 13.197 0.7771 -0.4851 -1.4708 8268TIP3 OH281377 6.149 3.535 11.981 0.7698 -0.4214 0.0191 8268TIP3 H181378 6.110 3.502 12.062 1.2691 -0.1602 0.3720 8268TIP3 H281379 6.079 3.587 11.940 1.6017 2.6642 2.1796 8269TIP3 OH281380 3.278 1.171 11.662 -0.6541 -0.1622 -0.1087 8269TIP3 H181381 3.219 1.103 11.692 0.9380 -1.3028 0.5888 8269TIP3 H281382 3.235 1.253 11.686 -2.1740 -0.9236 -0.1251 8270TIP3 OH281383 5.425 7.006 10.223 0.4781 -0.0186 0.6434 8270TIP3 H181384 5.347 7.033 10.272 1.4325 3.9615 0.3304 8270TIP3 H281385 5.403 7.023 10.131 0.4591 -2.5945 0.1045 8271TIP3 OH281386 7.616 1.801 9.979 -0.1334 -0.1499 -0.1042 8271TIP3 H181387 7.661 1.881 10.006 0.8649 -0.7161 -0.0227 8271TIP3 H281388 7.682 1.732 9.989 -1.0499 -1.0258 0.0695 8272TIP3 OH281389 4.268 3.719 12.238 0.2237 0.0023 0.1685 8272TIP3 H181390 4.229 3.645 12.192 -0.0853 1.4617 -2.0491 8272TIP3 H281391 4.362 3.704 12.233 0.2116 0.2945 -1.3008 8273TIP3 OH281392 10.017 2.008 12.040 0.5182 0.4402 0.1910 8273TIP3 H181393 9.996 2.048 11.956 2.9965 -0.9846 -1.2316 8273TIP3 H281394 10.107 2.034 12.058 0.7717 -1.0526 1.2986 8274TIP3 OH281395 5.696 1.914 9.587 -0.0346 -0.1044 0.0097 8274TIP3 H181396 5.707 1.987 9.648 0.3066 0.5715 -0.8416 8274TIP3 H281397 5.771 1.857 9.604 -0.4284 -0.3999 0.8427 8275TIP3 OH281398 9.223 0.693 9.838 -0.2207 -0.2113 0.4954 8275TIP3 H181399 9.159 0.718 9.771 -0.1145 0.6854 0.7056 8275TIP3 H281400 9.173 0.644 9.903 -1.0952 1.8722 1.4968 8276TIP3 OH281401 5.599 0.357 9.225 0.3446 0.8483 -0.5349 8276TIP3 H181402 5.538 0.323 9.291 0.9674 -0.3672 -0.5530 8276TIP3 H281403 5.668 0.291 9.220 0.0589 0.6576 -2.7574 8277TIP3 OH281404 11.517 5.090 1.173 -0.8020 -0.0939 -0.5776 8277TIP3 H181405 11.492 5.054 1.258 0.8528 1.4417 0.6395 8277TIP3 H281406 11.456 5.163 1.159 -0.7619 -0.0310 -0.4362 8278TIP3 OH281407 1.567 7.099 1.163 0.0626 -0.0338 -0.1963 8278TIP3 H181408 1.592 7.076 1.073 2.1803 -0.5227 0.4741 8278TIP3 H281409 1.570 7.195 1.164 0.4733 -0.0361 -0.5404 8279TIP3 OH281410 10.655 10.606 13.220 0.1373 -0.5567 0.1099 8279TIP3 H181411 10.656 10.682 13.161 0.3725 2.0304 3.2059 8279TIP3 H281412 10.566 10.606 13.256 0.2118 -1.6583 0.3184 8280TIP3 OH281413 11.461 9.506 10.700 -0.2075 0.1256 0.3687 8280TIP3 H181414 11.509 9.475 10.777 -0.9041 -1.7722 0.1044 8280TIP3 H281415 11.524 9.559 10.652 0.7208 0.0512 1.4647 8281TIP3 OH281416 10.796 0.586 13.080 0.0792 -0.3977 -0.2883 8281TIP3 H181417 10.845 0.608 13.159 -0.1511 -0.3496 -0.1578 8281TIP3 H281418 10.752 0.504 13.102 -2.0509 0.8897 0.5751 8282TIP3 OH281419 4.695 1.484 10.238 0.2193 0.0799 0.5638 8282TIP3 H181420 4.729 1.561 10.193 1.1172 0.2161 1.4648 8282TIP3 H281421 4.618 1.459 10.186 -0.5021 1.9737 0.6351 8283TIP3 OH281422 8.007 8.203 9.456 0.3054 0.0563 0.2692 8283TIP3 H181423 8.091 8.248 9.444 -0.4743 1.6606 0.4415 8283TIP3 H281424 8.005 8.137 9.387 3.0256 -2.2225 2.1710 8284TIP3 OH281425 10.118 0.444 13.190 -0.1878 0.3808 -0.2327 8284TIP3 H181426 10.142 0.417 13.279 0.1794 0.2154 -0.3795 8284TIP3 H281427 10.197 0.428 13.139 -1.1371 -1.9200 -1.1113 8285TIP3 OH281428 4.763 0.977 9.169 0.5778 -0.0785 1.0976 8285TIP3 H181429 4.836 0.977 9.230 1.0659 1.6801 0.5841 8285TIP3 H281430 4.772 1.060 9.121 -0.7915 -0.5944 -0.1324 8286TIP3 OH281431 9.683 5.943 9.224 0.3063 0.3005 -0.1651 8286TIP3 H181432 9.629 5.880 9.271 2.0988 0.2126 1.8951 8286TIP3 H281433 9.640 6.028 9.240 0.0907 0.0888 0.3892 8287TIP3 OH281434 5.468 0.888 10.126 0.1413 -0.0805 -0.2313 8287TIP3 H181435 5.518 0.911 10.204 0.1955 0.7756 -0.5082 8287TIP3 H281436 5.475 0.793 10.120 0.7864 -0.0765 0.3693 8288TIP3 OH281437 7.161 10.614 12.734 -0.1458 -0.9187 -0.0946 8288TIP3 H181438 7.212 10.694 12.745 1.1874 -1.7599 0.0773 8288TIP3 H281439 7.170 10.593 12.641 1.4717 -2.1165 0.3120 8289TIP3 OH281440 4.454 1.406 10.135 -0.0191 0.3161 -0.6013 8289TIP3 H181441 4.368 1.412 10.177 1.5890 1.7363 2.8945 8289TIP3 H281442 4.459 1.317 10.102 -2.2334 -0.2819 0.4786 8290TIP3 OH281443 5.577 9.813 10.278 -0.6123 -0.3728 -0.5388 8290TIP3 H181444 5.590 9.852 10.191 -1.3389 1.8283 0.2563 8290TIP3 H281445 5.499 9.858 10.312 -0.9158 -1.9008 0.8821 8291TIP3 OH281446 0.229 4.614 10.601 0.8313 -0.4477 -0.3181 8291TIP3 H181447 0.306 4.591 10.652 -0.5243 -0.4686 1.8620 8291TIP3 H281448 0.160 4.555 10.632 0.0973 -1.0450 -2.8258 8292TIP3 OH281449 3.040 0.832 13.062 -0.3111 -0.0057 -0.0495 8292TIP3 H181450 3.123 0.875 13.043 -0.5825 0.3798 -0.3674 8292TIP3 H281451 3.038 0.825 13.158 -0.7858 1.7381 0.0919 8293TIP3 OH281452 4.810 0.079 10.167 0.2256 0.6222 0.8655 8293TIP3 H181453 4.806 0.165 10.125 -2.3395 1.7412 3.0369 8293TIP3 H281454 4.764 0.021 10.107 -0.9543 1.5664 0.8076 8294TIP3 OH281455 6.598 0.632 10.249 -0.0313 0.1741 -0.0367 8294TIP3 H181456 6.628 0.721 10.266 2.3836 -0.8945 1.8576 8294TIP3 H281457 6.510 0.644 10.212 0.7464 3.3444 -1.2600 8295TIP3 OH281458 0.056 10.569 0.930 -1.0867 0.2012 -0.4015 8295TIP3 H181459 0.065 10.493 0.874 -1.5376 0.3090 -0.6172 8295TIP3 H281460 -0.026 10.611 0.903 -0.6324 1.0062 -0.5906 8296TIP3 OH281461 8.822 4.874 0.001 0.0143 0.5766 -0.1525 8296TIP3 H181462 8.867 4.860 0.085 -0.9405 -1.1210 0.1058 8296TIP3 H281463 8.873 4.943 -0.041 0.6658 1.3258 1.7166 8297TIP3 OH281464 9.436 1.030 9.107 -0.5231 0.2217 0.2628 8297TIP3 H181465 9.520 1.009 9.067 -0.6730 -0.0649 0.0972 8297TIP3 H281466 9.423 0.963 9.174 -0.2001 0.7935 0.9024 8298TIP3 OH281467 5.064 1.583 10.246 0.1406 -0.4018 0.0347 8298TIP3 H181468 5.123 1.545 10.180 -1.3148 0.0117 -1.5842 8298TIP3 H281469 5.069 1.523 10.320 -0.6382 -2.7617 -1.7120 8299TIP3 OH281470 7.569 3.809 12.858 -0.0075 -0.1792 0.2112 8299TIP3 H181471 7.505 3.857 12.910 -0.8062 -0.9751 -0.0278 8299TIP3 H281472 7.586 3.729 12.908 -0.0054 -0.4691 -0.2497 8300TIP3 OH281473 0.851 9.818 0.191 0.5867 0.2260 0.1017 8300TIP3 H181474 0.781 9.862 0.239 1.4752 0.0867 1.5605 8300TIP3 H281475 0.867 9.874 0.115 -1.0949 0.2501 -0.2915 8301TIP3 OH281476 6.800 9.932 1.820 0.0780 0.0709 -0.0322 8301TIP3 H181477 6.832 10.022 1.828 -1.6178 0.7989 -0.8304 8301TIP3 H281478 6.789 9.902 1.910 -3.0315 2.1252 0.4051 8302TIP3 OH281479 7.588 7.515 10.956 -0.2167 -0.8890 0.6518 8302TIP3 H181480 7.494 7.529 10.943 -0.0382 -0.4198 -0.2010 8302TIP3 H281481 7.617 7.470 10.877 0.1666 -1.6172 1.1941 8303TIP3 OH281482 5.126 9.866 0.507 -0.4789 -0.4435 0.3302 8303TIP3 H181483 5.091 9.934 0.565 1.1067 -0.9301 1.9295 8303TIP3 H281484 5.085 9.785 0.538 -2.5210 -0.2797 -1.6986 8304TIP3 OH281485 7.884 10.344 10.082 -0.5783 -0.2038 0.3969 8304TIP3 H181486 7.806 10.397 10.099 -1.1906 -1.5112 1.8471 8304TIP3 H281487 7.955 10.390 10.127 -0.1198 1.7628 -2.0832 8305TIP3 OH281488 9.333 0.831 9.597 0.0961 0.4474 -0.0442 8305TIP3 H181489 9.301 0.777 9.669 -0.6537 0.9500 0.0124 8305TIP3 H281490 9.382 0.770 9.541 -1.5288 -0.5064 -0.4907 8306TIP3 OH281491 8.306 1.108 10.325 0.4114 0.6422 -0.4681 8306TIP3 H181492 8.376 1.130 10.263 0.9339 -1.3225 -0.6423 8306TIP3 H281493 8.226 1.143 10.284 1.0114 1.0576 -1.3130 8307TIP3 OH281494 4.417 8.917 8.544 -0.0271 -0.2321 0.4558 8307TIP3 H181495 4.470 8.936 8.621 2.4351 -0.2203 -1.1378 8307TIP3 H281496 4.456 8.969 8.474 -3.1016 0.9297 -0.5574 8308TIP3 OH281497 10.286 2.971 11.246 0.3047 0.3663 -0.5923 8308TIP3 H181498 10.341 3.010 11.178 2.2744 -2.3392 -0.7184 8308TIP3 H281499 10.333 2.988 11.328 -0.0425 0.2764 -0.3695 8309TIP3 OH281500 8.797 3.721 1.432 -0.3320 0.0679 -0.5371 8309TIP3 H181501 8.851 3.643 1.448 0.1542 0.9837 2.8503 8309TIP3 H281502 8.725 3.713 1.494 -1.6527 1.1551 -1.8626 8310TIP3 OH281503 1.011 9.223 11.727 0.1182 -0.1883 0.2755 8310TIP3 H181504 0.992 9.141 11.774 -0.0861 0.3828 1.2257 8310TIP3 H281505 0.991 9.204 11.636 0.2728 -1.2636 0.4521 8311TIP3 OH281506 7.466 1.443 8.176 -0.0333 0.0653 -0.3682 8311TIP3 H181507 7.491 1.367 8.124 -0.1731 0.1802 -0.6061 8311TIP3 H281508 7.370 1.447 8.169 -0.2911 -1.1608 1.6225 8312TIP3 OH281509 4.191 11.358 8.541 -0.6174 -0.0434 -0.3019 8312TIP3 H181510 4.106 11.377 8.582 -1.4188 1.1501 -2.3586 8312TIP3 H281511 4.170 11.301 8.468 0.6428 -1.3240 0.3001 8313TIP3 OH281512 0.067 10.008 12.654 -0.0100 0.7789 -0.1125 8313TIP3 H181513 0.155 10.036 12.678 0.1392 0.2845 -0.0632 8313TIP3 H281514 0.025 10.087 12.620 1.1505 0.5703 -2.1486 8314TIP3 OH281515 4.825 7.303 8.843 -0.1166 0.3712 0.1656 8314TIP3 H181516 4.769 7.230 8.870 -1.5417 0.9526 -1.1276 8314TIP3 H281517 4.767 7.363 8.796 1.6869 0.7205 -1.7752 8315TIP3 OH281518 10.337 1.941 9.494 0.3372 -0.0991 0.7706 8315TIP3 H181519 10.242 1.942 9.481 0.1676 -0.3233 1.8556 8315TIP3 H281520 10.374 1.950 9.406 -0.6851 -0.5664 0.2759 8316TIP3 OH281521 2.823 5.000 9.845 -0.1822 0.0375 -0.1236 8316TIP3 H181522 2.792 5.049 9.921 0.1805 2.8898 -1.6681 8316TIP3 H281523 2.745 4.956 9.811 -0.7743 0.4279 0.7065 8317TIP3 OH281524 6.914 10.541 10.420 0.4372 0.1980 -0.1866 8317TIP3 H181525 6.832 10.589 10.411 0.8164 1.2397 1.4564 8317TIP3 H281526 6.975 10.586 10.362 -0.2131 -0.8302 -1.7291 8318TIP3 OH281527 0.037 11.359 10.565 0.2813 0.1840 0.3276 8318TIP3 H181528 0.123 11.390 10.536 -0.3577 0.1792 -1.7084 8318TIP3 H281529 -0.000 11.316 10.488 -1.9404 1.0249 0.8558 8319TIP3 OH281530 9.300 6.651 10.516 -0.1453 -0.3204 0.3311 8319TIP3 H181531 9.383 6.602 10.515 0.6135 0.9337 -0.3484 8319TIP3 H281532 9.294 6.689 10.428 0.6049 2.9081 1.5342 8320TIP3 OH281533 10.939 9.824 4.398 0.3241 -0.3935 0.5662 8320TIP3 H181534 10.859 9.774 4.380 -0.5123 1.2194 -0.4702 8320TIP3 H281535 10.983 9.829 4.313 1.7517 -1.5635 1.1989 8321TIP3 OH281536 10.717 5.896 8.448 0.0493 -0.6311 -0.0577 8321TIP3 H181537 10.643 5.866 8.501 -0.9078 -0.5933 -1.3342 8321TIP3 H281538 10.705 5.853 8.364 0.3759 0.9078 -0.9241 8322TIP3 OH281539 8.403 9.627 2.705 -0.1184 -0.3157 -0.2435 8322TIP3 H181540 8.437 9.684 2.635 0.2819 2.4895 2.0458 8322TIP3 H281541 8.450 9.545 2.694 3.9673 1.7544 -0.1495 8323TIP3 OH281542 4.014 1.859 10.720 -0.0875 0.1607 0.6402 8323TIP3 H181543 4.037 1.799 10.790 -0.9296 -0.5342 0.3377 8323TIP3 H281544 3.954 1.922 10.761 0.6984 0.7400 0.9262 8324TIP3 OH281545 8.781 4.334 9.134 -0.7183 -0.1269 0.2960 8324TIP3 H181546 8.863 4.349 9.087 -0.2261 -0.9692 0.8510 8324TIP3 H281547 8.808 4.323 9.226 -1.3765 -1.0412 0.3900 8325TIP3 OH281548 8.202 5.750 8.239 -0.5573 0.5101 0.1342 8325TIP3 H181549 8.183 5.658 8.221 -1.9141 0.6553 0.7418 8325TIP3 H281550 8.117 5.793 8.240 0.0887 1.8745 -0.5850 8326TIP3 OH281551 4.318 6.501 11.231 0.2975 -0.1530 0.2290 8326TIP3 H181552 4.260 6.428 11.251 -1.0444 0.8734 0.2272 8326TIP3 H281553 4.358 6.524 11.314 -0.5441 0.1587 0.5536 8327TIP3 OH281554 7.789 4.249 9.102 0.2454 -0.4237 -0.5217 8327TIP3 H181555 7.700 4.240 9.068 -0.6584 -0.3603 1.6688 8327TIP3 H281556 7.818 4.334 9.068 -0.3337 -0.6486 -1.6366 8328TIP3 OH281557 8.882 1.659 10.400 -0.1314 -0.9346 -0.2481 8328TIP3 H181558 8.890 1.567 10.425 -1.3614 -1.2810 -0.9850 8328TIP3 H281559 8.926 1.665 10.315 0.9178 -0.5840 0.3155 8329TIP3 OH281560 3.235 7.304 9.553 -0.1457 -0.4705 0.0008 8329TIP3 H181561 3.237 7.266 9.466 -3.0657 -1.5389 0.2929 8329TIP3 H281562 3.221 7.229 9.612 0.4236 0.3724 1.2671 8330TIP3 OH281563 1.423 3.706 13.231 0.4542 0.1373 -0.5158 8330TIP3 H181564 1.402 3.773 13.296 -0.0249 -0.3759 -0.1354 8330TIP3 H281565 1.441 3.627 13.283 1.4496 0.0729 -0.9344 8331TIP3 OH281566 8.349 0.035 2.032 0.4342 -0.4751 -0.3371 8331TIP3 H181567 8.420 0.099 2.024 0.8608 -0.5940 1.9720 8331TIP3 H281568 8.277 0.084 2.071 -0.4268 -0.6374 -1.6295 8332TIP3 OH281569 6.000 9.596 12.850 0.1738 0.1792 -0.8991 8332TIP3 H181570 6.039 9.578 12.764 0.5403 0.9135 -0.9030 8332TIP3 H281571 5.913 9.557 12.846 0.7086 -1.0396 -1.0810 8333TIP3 OH281572 11.102 6.730 3.104 1.1035 -0.0051 0.1758 8333TIP3 H181573 11.048 6.805 3.081 -2.1252 -1.9230 0.8364 8333TIP3 H281574 11.128 6.746 3.195 1.2777 0.7291 0.0044 8334TIP3 OH281575 2.207 1.284 10.757 0.5588 0.3050 -0.9313 8334TIP3 H181576 2.112 1.289 10.765 0.7464 2.0344 1.1637 8334TIP3 H281577 2.235 1.375 10.750 2.1517 -0.0704 0.1481 8335TIP3 OH281578 1.714 9.326 0.683 0.6725 0.3711 0.0842 8335TIP3 H181579 1.746 9.282 0.762 -2.5392 -2.7538 -0.1176 8335TIP3 H281580 1.742 9.417 0.694 2.1992 -0.3451 3.7505 8336TIP3 OH281581 9.580 11.621 11.355 0.2947 0.2736 -0.0886 8336TIP3 H181582 9.616 11.694 11.305 1.2399 -1.2239 -1.6891 8336TIP3 H281583 9.580 11.547 11.294 -1.5033 -0.8682 1.1833 8337TIP3 OH281584 8.746 4.426 9.624 0.7189 -0.2263 -0.0816 8337TIP3 H181585 8.693 4.436 9.545 1.0515 0.0463 -0.2734 8337TIP3 H281586 8.835 4.447 9.596 0.7909 0.1702 0.4338 8338TIP3 OH281587 0.801 10.472 0.671 0.3934 0.2117 -0.0354 8338TIP3 H181588 0.764 10.531 0.606 0.3184 -0.5479 -0.6957 8338TIP3 H281589 0.789 10.385 0.634 2.7081 -0.0806 -0.1893 8339TIP3 OH281590 1.341 6.305 11.894 0.1167 -0.4545 0.0629 8339TIP3 H181591 1.369 6.387 11.854 -1.2598 -0.4400 -0.9469 8339TIP3 H281592 1.300 6.256 11.822 1.6421 -2.4160 0.4202 8340TIP3 OH281593 8.275 1.116 8.960 -0.6185 0.1572 -0.8811 8340TIP3 H181594 8.351 1.172 8.948 -0.0255 -0.9694 -2.9205 8340TIP3 H281595 8.299 1.033 8.918 -1.8836 -1.2733 1.0234 8341TIP3 OH281596 10.613 1.870 9.992 0.7834 0.0533 0.2287 8341TIP3 H181597 10.597 1.779 10.017 -0.6479 0.1180 -0.3580 8341TIP3 H281598 10.583 1.875 9.901 1.8223 0.8647 -0.0854 8342TIP3 OH281599 8.232 2.246 11.255 0.0321 -0.3284 0.3294 8342TIP3 H181600 8.293 2.319 11.265 1.1345 -0.7270 -2.5029 8342TIP3 H281601 8.177 2.270 11.181 -1.1497 -1.3736 0.8317 8343TIP3 OH281602 7.334 7.155 9.512 -0.2207 0.3466 -0.0604 8343TIP3 H181603 7.322 7.161 9.607 0.1583 0.7689 -0.0347 8343TIP3 H281604 7.399 7.223 9.492 1.0814 -0.9321 -0.3691 8344TIP3 OH281605 7.092 3.186 11.408 0.3795 0.4090 0.1201 8344TIP3 H181606 7.028 3.116 11.423 0.7490 0.2334 0.9117 8344TIP3 H281607 7.074 3.216 11.319 0.4334 -0.9413 -0.3752 8345TIP3 OH281608 4.679 0.457 0.804 0.1332 -0.7051 0.3938 8345TIP3 H181609 4.647 0.476 0.892 -0.9978 -1.4375 0.1698 8345TIP3 H281610 4.771 0.433 0.816 -0.3393 -2.0937 1.5671 8346TIP3 OH281611 6.461 3.787 11.657 0.5793 -0.3637 0.3975 8346TIP3 H181612 6.522 3.839 11.605 -0.2325 1.3119 1.0160 8346TIP3 H281613 6.374 3.821 11.633 -0.0905 -2.2865 -0.0472 8347TIP3 OH281614 6.423 11.386 8.723 -0.4813 -0.1767 0.3309 8347TIP3 H181615 6.500 11.333 8.699 0.0302 0.1577 1.1987 8347TIP3 H281616 6.449 11.476 8.701 -0.2790 0.0463 1.4249 8348TIP3 OH281617 10.122 2.450 9.241 -0.0170 -0.4047 -0.2462 8348TIP3 H181618 10.033 2.476 9.219 -0.8359 -1.9418 1.0276 8348TIP3 H281619 10.158 2.416 9.159 -0.8245 -0.3790 -0.6188 8349TIP3 OH281620 9.245 7.833 0.608 -0.7476 0.1815 -0.4880 8349TIP3 H181621 9.285 7.860 0.691 -0.1217 0.1594 -0.7782 8349TIP3 H281622 9.167 7.784 0.635 -0.7076 0.4160 0.0827 8350TIP3 OH281623 1.609 10.923 9.711 -0.1990 0.4272 -0.1685 8350TIP3 H181624 1.623 10.856 9.643 0.7269 0.1456 0.2871 8350TIP3 H281625 1.687 10.917 9.766 -1.7851 -0.6963 2.0842 8351TIP3 OH281626 0.646 9.253 11.817 0.5057 -0.3612 -0.2746 8351TIP3 H181627 0.664 9.255 11.723 1.4989 0.4122 -0.0974 8351TIP3 H281628 0.551 9.259 11.824 0.4254 -0.3716 -1.2283 8352TIP3 OH281629 3.968 0.206 10.766 -0.5751 -0.1528 -0.8112 8352TIP3 H181630 3.986 0.241 10.854 0.2375 -1.9810 -0.2104 8352TIP3 H281631 3.896 0.260 10.733 -2.3040 -0.6839 1.7807 8353TIP3 OH281632 2.342 2.481 1.052 0.7945 0.2678 0.6048 8353TIP3 H181633 2.291 2.405 1.080 1.8988 -0.7883 -0.0949 8353TIP3 H281634 2.291 2.557 1.079 -1.6243 -0.7121 -0.9009 8354TIP3 OH281635 8.289 10.485 10.531 -0.3801 -0.2875 -0.2407 8354TIP3 H181636 8.236 10.429 10.474 -1.5701 -1.3000 1.7529 8354TIP3 H281637 8.267 10.456 10.620 1.9913 0.6823 0.7391 8355TIP3 OH281638 5.614 4.243 12.618 1.2006 -0.3487 -0.2726 8355TIP3 H181639 5.612 4.312 12.552 -0.9448 0.2816 0.3702 8355TIP3 H281640 5.637 4.163 12.570 1.9720 0.4959 -1.3307 8356TIP3 OH281641 0.810 2.915 11.002 0.1002 -0.4385 -0.2666 8356TIP3 H181642 0.793 2.942 10.912 1.8816 0.4186 -0.3855 8356TIP3 H281643 0.780 2.988 11.056 -0.1851 -0.5876 -0.2244 8357TIP3 OH281644 11.544 10.069 10.172 0.1637 0.3337 0.0300 8357TIP3 H181645 11.522 10.130 10.242 0.2867 2.8557 -2.0227 8357TIP3 H281646 11.622 10.105 10.131 1.8238 -2.6160 0.2710 8358TIP3 OH281647 9.028 7.495 10.105 0.7573 0.1097 -0.7435 8358TIP3 H181648 9.085 7.564 10.140 0.9878 -0.7380 0.6213 8358TIP3 H281649 9.006 7.525 10.017 0.3936 2.2101 -0.0062 8359TIP3 OH281650 11.204 10.828 9.608 0.1337 0.0502 0.1184 8359TIP3 H181651 11.248 10.889 9.549 -0.2272 -2.2678 -2.8096 8359TIP3 H281652 11.172 10.882 9.680 -0.5726 3.3988 -2.4654 8360TIP3 OH281653 1.902 9.499 11.542 -0.1131 0.3310 -0.3017 8360TIP3 H181654 1.916 9.571 11.480 -1.6300 0.2963 -0.7385 8360TIP3 H281655 1.941 9.423 11.500 2.3607 1.0163 0.5813 8361TIP3 OH281656 3.668 0.754 9.970 -0.4164 0.0204 -0.1826 8361TIP3 H181657 3.722 0.737 10.047 0.0656 2.2918 0.0641 8361TIP3 H281658 3.585 0.788 10.006 -0.7628 -0.3351 -0.6371 8362TIP3 OH281659 1.296 1.235 1.354 -0.0062 0.4281 -0.1226 8362TIP3 H181660 1.239 1.285 1.295 0.4266 0.6827 -0.3322 8362TIP3 H281661 1.381 1.278 1.347 0.1879 0.1146 0.2669 8363TIP3 OH281662 7.167 4.370 8.806 -0.0657 -0.4543 0.5572 8363TIP3 H181663 7.129 4.313 8.739 -2.3187 0.3261 1.0850 8363TIP3 H281664 7.235 4.317 8.847 1.2092 -1.0547 -2.1032 8364TIP3 OH281665 8.943 7.665 9.445 -0.7698 0.2122 0.9843 8364TIP3 H181666 8.952 7.754 9.409 -1.3777 -0.2415 -0.3686 8364TIP3 H281667 8.848 7.651 9.447 -0.6426 -1.0052 -0.3985 8365TIP3 OH281668 6.728 3.192 10.644 0.1553 0.8135 -0.4268 8365TIP3 H181669 6.784 3.252 10.693 1.4287 -1.0379 0.4940 8365TIP3 H281670 6.650 3.182 10.698 1.3454 -0.8335 1.0919 8366TIP3 OH281671 4.861 10.811 10.665 0.2184 -0.5828 -0.0711 8366TIP3 H181672 4.907 10.893 10.681 1.6488 -1.3674 0.0078 8366TIP3 H281673 4.768 10.833 10.674 0.5361 1.1553 -0.7194 8367TIP3 OH281674 11.433 10.015 12.160 -0.3319 -0.5734 0.4808 8367TIP3 H181675 11.529 10.013 12.165 -0.3112 -2.0678 -0.0026 8367TIP3 H281676 11.415 10.006 12.066 -0.9457 2.5617 0.1922 8368TIP3 OH281677 4.368 0.649 8.967 -0.1700 0.4939 0.2845 8368TIP3 H181678 4.379 0.737 9.004 -0.7845 0.9278 -0.5205 8368TIP3 H281679 4.456 0.623 8.940 -0.0440 1.0614 0.1233 8369TIP3 OH281680 6.281 9.062 11.493 0.8650 -0.1921 0.0269 8369TIP3 H181681 6.313 9.089 11.407 -0.5120 -0.3596 -0.5627 8369TIP3 H281682 6.251 8.972 11.481 -0.3586 0.1412 0.3837 8370TIP3 OH281683 7.540 9.263 10.813 -0.5233 0.0491 0.8975 8370TIP3 H181684 7.490 9.312 10.878 -2.7714 0.8079 -1.2518 8370TIP3 H281685 7.484 9.188 10.792 0.2710 -0.3169 0.0222 8371TIP3 OH281686 4.677 2.154 3.268 -0.1200 -0.0310 0.3069 8371TIP3 H181687 4.604 2.099 3.240 0.3497 0.1363 -1.3418 8371TIP3 H281688 4.753 2.121 3.220 1.3149 -1.2582 3.1600 8372TIP3 OH281689 6.550 7.989 -0.027 -0.2907 -0.0907 0.1310 8372TIP3 H181690 6.627 7.932 -0.029 -1.3167 -1.5726 0.5567 8372TIP3 H281691 6.515 7.978 0.061 -0.0782 1.8952 0.5151 8373TIP3 OH281692 3.489 8.978 9.613 -0.2865 0.0839 0.5348 8373TIP3 H181693 3.509 9.052 9.556 -0.5617 -0.0361 0.2747 8373TIP3 H281694 3.568 8.924 9.611 -0.6305 -0.4166 -0.5251 8374TIP3 OH281695 11.001 10.459 13.367 0.3857 0.3580 0.3171 8374TIP3 H181696 11.068 10.505 13.315 1.7949 1.2913 2.8106 8374TIP3 H281697 11.039 10.372 13.383 0.4189 0.4374 0.6599 8375TIP3 OH281698 8.530 1.685 10.257 0.0143 -0.2672 -0.3800 8375TIP3 H181699 8.594 1.648 10.196 -0.2373 -0.4968 -0.5053 8375TIP3 H281700 8.573 1.683 10.342 -0.8518 -3.0793 0.0909 8376TIP3 OH281701 6.432 3.864 10.235 0.3209 -0.0733 0.2700 8376TIP3 H181702 6.350 3.863 10.284 1.2746 -2.7301 1.9912 8376TIP3 H281703 6.474 3.780 10.255 3.2125 0.9317 -0.9990 8377TIP3 OH281704 3.214 1.396 9.308 0.3342 0.4100 0.1719 8377TIP3 H181705 3.224 1.469 9.369 -0.0749 -0.4499 1.3336 8377TIP3 H281706 3.173 1.433 9.231 1.1364 1.5977 0.2932 8378TIP3 OH281707 6.794 10.932 11.859 -0.4480 0.2362 0.0131 8378TIP3 H181708 6.862 10.873 11.828 -1.1805 -0.2822 -0.6571 8378TIP3 H281709 6.838 11.017 11.868 0.0692 0.1398 -1.3878 8379TIP3 OH281710 7.078 10.818 1.045 0.1621 0.8924 0.2227 8379TIP3 H181711 7.153 10.788 1.097 -0.7859 -0.7911 0.7317 8379TIP3 H281712 7.066 10.749 0.980 -0.7632 1.2856 -0.0315 8380TIP3 OH281713 6.432 1.397 13.462 0.2879 0.3979 -0.3464 8380TIP3 H181714 6.474 1.483 13.462 -0.0635 0.5692 -0.0859 8380TIP3 H281715 6.349 1.410 13.508 0.0671 0.0007 -0.6209 8381TIP3 OH281716 3.484 3.836 10.472 -0.1360 0.0870 -0.2602 8381TIP3 H181717 3.450 3.795 10.393 -3.7748 1.6146 0.3575 8381TIP3 H281718 3.444 3.788 10.544 1.2012 0.2794 0.6679 8382TIP3 OH281719 1.624 6.780 10.159 0.2166 0.2573 0.4891 8382TIP3 H181720 1.648 6.722 10.087 -0.8719 0.1085 0.2224 8382TIP3 H281721 1.690 6.763 10.226 0.4880 -0.5707 0.0315 8383TIP3 OH281722 8.657 1.010 0.887 0.4502 -0.4276 -0.1505 8383TIP3 H181723 8.582 0.953 0.906 -0.4636 0.2496 -1.5710 8383TIP3 H281724 8.623 1.099 0.894 0.7216 -0.1172 -2.1185 8384TIP3 OH281725 7.154 1.825 10.294 -0.3687 0.0946 0.7244 8384TIP3 H181726 7.192 1.841 10.208 -1.1075 1.1416 0.5739 8384TIP3 H281727 7.178 1.735 10.315 1.1346 0.3285 0.1069 8385TIP3 OH281728 1.493 3.541 2.226 0.5517 -0.1854 -1.2507 8385TIP3 H181729 1.496 3.585 2.311 1.3151 -2.7249 0.1625 8385TIP3 H281730 1.436 3.595 2.172 0.1625 1.6022 0.8288 8386TIP3 OH281731 3.475 8.162 0.856 -0.2251 -0.1035 -0.2218 8386TIP3 H181732 3.437 8.165 0.944 2.8888 2.2229 1.2206 8386TIP3 H281733 3.524 8.080 0.855 1.6525 0.9201 1.2218 8387TIP3 OH281734 7.777 3.167 4.526 -0.4940 -0.0815 0.5993 8387TIP3 H181735 7.717 3.198 4.594 -2.3062 -2.3281 0.1362 8387TIP3 H281736 7.748 3.210 4.446 0.6395 1.3266 0.8941 8388TIP3 OH281737 10.481 3.360 10.423 -0.6263 0.0698 0.1357 8388TIP3 H181738 10.488 3.267 10.442 3.1256 0.7881 3.7006 8388TIP3 H281739 10.510 3.368 10.332 0.1741 -2.1088 0.1437 8389TIP3 OH281740 5.966 9.913 1.225 -0.3632 -0.4525 -0.5503 8389TIP3 H181741 5.996 9.828 1.255 0.8636 -0.0862 -0.6832 8389TIP3 H281742 5.918 9.895 1.144 -0.2745 -1.0352 -0.4734 8390TIP3 OH281743 3.242 7.937 2.683 -0.1451 -0.1336 -0.1671 8390TIP3 H181744 3.313 7.981 2.730 -0.6279 -0.9121 1.3437 8390TIP3 H281745 3.249 7.845 2.708 -1.7054 -0.2153 0.0743 8391TIP3 OH281746 4.618 0.372 13.433 0.2082 0.3467 -0.2779 8391TIP3 H181747 4.533 0.355 13.393 -0.9632 0.7792 1.8767 8391TIP3 H281748 4.672 0.298 13.407 -0.6949 0.2087 -1.9294 8392TIP3 OH281749 7.799 0.674 9.052 -0.2558 0.4157 -0.4519 8392TIP3 H181750 7.888 0.646 9.031 0.0515 1.4745 -0.6598 8392TIP3 H281751 7.760 0.694 8.967 -1.1038 -1.1348 -0.4676 8393TIP3 OH281752 0.135 3.242 8.888 -0.4069 0.1996 0.3432 8393TIP3 H181753 0.111 3.172 8.828 0.7966 1.0889 -1.2492 8393TIP3 H281754 0.224 3.267 8.862 -0.3350 1.4686 1.6850 8394TIP3 OH281755 6.721 1.544 10.105 0.0352 -0.2116 0.2866 8394TIP3 H181756 6.740 1.511 10.018 -0.6750 -1.0738 0.4463 8394TIP3 H281757 6.636 1.587 10.096 -0.1184 -0.4488 0.5861 8395TIP3 OH281758 11.032 0.157 11.826 0.2285 0.0014 0.5443 8395TIP3 H181759 11.060 0.206 11.749 0.0790 -0.2575 0.3231 8395TIP3 H281760 10.938 0.175 11.834 -0.2553 -1.7061 -0.6440 8396TIP3 OH281761 6.605 4.942 9.065 -0.7020 -0.1698 0.3049 8396TIP3 H181762 6.656 5.012 9.025 -1.7922 0.5093 0.0643 8396TIP3 H281763 6.518 4.951 9.027 -0.2554 -3.3664 -1.8432 8397TIP3 OH281764 9.708 11.122 8.469 -0.0266 -0.6175 0.1785 8397TIP3 H181765 9.713 11.122 8.373 0.3909 -0.9963 0.1959 8397TIP3 H281766 9.676 11.209 8.491 0.5830 -0.2666 -0.2792 8398TIP3 OH281767 0.472 0.229 11.363 0.2882 0.4662 -0.5182 8398TIP3 H181768 0.396 0.287 11.355 0.2107 0.6044 0.9096 8398TIP3 H281769 0.464 0.190 11.450 1.2090 -0.4561 -0.8183 8399TIP3 OH281770 9.629 10.689 12.368 -0.5515 -0.1287 0.0331 8399TIP3 H181771 9.648 10.597 12.390 0.8844 -0.2603 -1.5074 8399TIP3 H281772 9.567 10.684 12.295 0.3568 0.0619 -0.7738 8400TIP3 OH281773 4.722 7.572 8.238 0.4051 0.2267 -0.9841 8400TIP3 H181774 4.627 7.581 8.251 0.4249 -0.6486 -0.1818 8400TIP3 H281775 4.759 7.645 8.287 0.2081 -0.2103 -0.1729 8401TIP3 OH281776 6.967 9.665 10.388 0.4013 0.0153 -0.1202 8401TIP3 H181777 6.984 9.654 10.482 -1.9104 -0.2794 0.3308 8401TIP3 H281778 6.976 9.577 10.352 1.6753 0.1903 -0.2891 8402TIP3 OH281779 10.212 5.701 9.563 -0.3751 0.4085 0.0743 8402TIP3 H181780 10.116 5.708 9.571 -0.2500 1.1746 1.1004 8402TIP3 H281781 10.236 5.773 9.505 -0.5529 -0.7558 -1.5165 8403TIP3 OH281782 2.665 2.187 9.368 -0.0979 0.3059 -0.2262 8403TIP3 H181783 2.604 2.201 9.295 0.0465 0.6690 -0.2821 8403TIP3 H281784 2.749 2.217 9.334 -0.0167 0.4057 0.0634 8404TIP3 OH281785 8.934 1.392 10.720 -0.1361 0.4598 0.2078 8404TIP3 H181786 8.983 1.409 10.639 1.8269 0.7802 1.4149 8404TIP3 H281787 8.942 1.298 10.734 -1.5756 0.1853 -0.6040 8405TIP3 OH281788 8.708 11.066 9.009 -0.7340 0.1817 -0.0019 8405TIP3 H181789 8.800 11.091 8.996 -0.3369 -1.7178 -1.3658 8405TIP3 H281790 8.706 11.029 9.098 -0.0428 -0.2050 -0.1353 8406TIP3 OH281791 8.567 8.217 12.107 0.0319 -0.1672 0.2148 8406TIP3 H181792 8.497 8.197 12.044 -0.9657 2.5916 0.3135 8406TIP3 H281793 8.648 8.197 12.060 -0.7589 -1.6221 -0.5897 8407TIP3 OH281794 6.145 4.297 10.302 -0.2466 -0.0494 -0.0386 8407TIP3 H181795 6.128 4.299 10.396 -1.7972 -0.4675 -0.2755 8407TIP3 H281796 6.139 4.389 10.274 0.2107 0.0737 0.2602 8408TIP3 OH281797 5.261 9.141 10.719 -0.4748 -0.3082 0.6013 8408TIP3 H181798 5.237 9.133 10.627 1.3429 1.4238 -0.1028 8408TIP3 H281799 5.185 9.182 10.760 -1.1146 -0.6250 -0.2393 8409TIP3 OH281800 9.463 10.099 10.599 -0.2341 -0.3578 0.4592 8409TIP3 H181801 9.460 10.049 10.680 -1.0254 0.4207 0.9309 8409TIP3 H281802 9.375 10.136 10.591 0.0849 0.2447 -0.3195 8410TIP3 OH281803 3.793 11.222 1.213 0.5569 0.0992 -0.1906 8410TIP3 H181804 3.865 11.285 1.217 0.0262 0.6613 0.7358 8410TIP3 H281805 3.714 11.275 1.204 0.0507 -0.3943 1.1836 8411TIP3 OH281806 1.166 5.742 8.828 0.0056 0.7213 0.1577 8411TIP3 H181807 1.098 5.677 8.841 1.4682 -0.4944 2.5731 8411TIP3 H281808 1.135 5.796 8.755 -3.1441 -0.2000 0.6652 8412TIP3 OH281809 9.764 9.483 10.766 -0.1282 -0.0913 0.0125 8412TIP3 H181810 9.720 9.567 10.781 -0.6358 -0.5355 1.1177 8412TIP3 H281811 9.734 9.456 10.679 -0.9983 0.2518 0.1934 8413TIP3 OH281812 9.242 7.004 10.281 0.4006 0.0137 0.7228 8413TIP3 H181813 9.269 7.046 10.363 -1.2868 -0.6815 1.6846 8413TIP3 H281814 9.180 7.066 10.242 0.2617 -0.2066 0.5914 8414TIP3 OH281815 10.209 4.453 11.772 -0.3134 -0.2390 0.0894 8414TIP3 H181816 10.188 4.432 11.681 -1.1400 1.7210 -0.2402 8414TIP3 H281817 10.280 4.517 11.765 -0.4831 0.0289 0.7968 8415TIP3 OH281818 7.985 10.294 0.390 0.6576 0.4329 0.7758 8415TIP3 H181819 7.951 10.364 0.334 -0.5829 -1.5902 -1.1653 8415TIP3 H281820 7.906 10.250 0.424 1.3944 -0.7592 0.9822 8416TIP3 OH281821 10.576 2.613 11.716 -0.0254 -0.2889 -0.5342 8416TIP3 H181822 10.534 2.527 11.712 -0.4038 -0.0946 -0.7921 8416TIP3 H281823 10.656 2.598 11.767 -0.2737 -0.7175 -0.2618 8417TIP3 OH281824 4.356 7.368 9.498 0.1232 -0.5358 0.4712 8417TIP3 H181825 4.336 7.448 9.547 -0.9713 0.2368 -1.1442 8417TIP3 H281826 4.285 7.360 9.435 2.2096 -0.6215 -2.0473 8418TIP3 OH281827 10.340 2.561 11.289 0.5998 0.0830 0.4141 8418TIP3 H181828 10.330 2.615 11.367 1.3633 1.5780 -0.4717 8418TIP3 H281829 10.417 2.597 11.244 0.4892 -1.0588 -0.7689 8419TIP3 OH281830 7.666 2.693 8.844 -0.0160 0.5518 -0.1471 8419TIP3 H181831 7.647 2.656 8.930 -1.9411 -0.1183 -0.8208 8419TIP3 H281832 7.656 2.619 8.784 -2.0864 1.6955 -1.3110 8420TIP3 OH281833 10.349 4.150 3.923 0.7861 -0.3011 -0.2966 8420TIP3 H181834 10.419 4.212 3.900 0.0796 0.3680 -0.6951 8420TIP3 H281835 10.375 4.068 3.881 2.7140 -0.8612 1.8055 8421TIP3 OH281836 7.474 3.299 0.826 -0.3795 0.6497 0.3204 8421TIP3 H181837 7.444 3.309 0.916 0.8831 -0.3406 0.8904 8421TIP3 H281838 7.443 3.378 0.781 0.9096 2.3106 2.1723 8422TIP3 OH281839 0.937 2.459 13.272 -0.5258 -0.3013 0.6912 8422TIP3 H181840 0.845 2.467 13.295 -0.7784 0.1486 -0.4085 8422TIP3 H281841 0.937 2.409 13.190 0.2103 -0.3022 0.6826 8423TIP3 OH281842 0.026 9.633 10.471 0.0441 0.3142 -0.7838 8423TIP3 H181843 -0.003 9.690 10.401 -0.7501 0.1199 -0.6205 8423TIP3 H281844 0.002 9.545 10.442 -0.8281 0.2870 -0.0162 8424TIP3 OH281845 1.169 2.181 9.722 0.1309 -0.2570 0.8147 8424TIP3 H181846 1.141 2.188 9.813 -0.7942 0.3743 0.4927 8424TIP3 H281847 1.264 2.194 9.726 -0.2304 3.2230 1.3668 8425TIP3 OH281848 5.435 0.918 9.861 0.7661 0.4541 -0.1017 8425TIP3 H181849 5.452 0.914 9.955 1.4641 -1.2195 -0.2516 8425TIP3 H281850 5.340 0.914 9.854 0.6954 0.8335 0.5328 8426TIP3 OH281851 11.224 3.799 11.311 -0.1013 0.0773 -0.0732 8426TIP3 H181852 11.134 3.829 11.302 -0.2841 -0.9016 -1.9553 8426TIP3 H281853 11.223 3.743 11.388 -1.4112 -0.9118 -0.7672 8427TIP3 OH281854 0.272 0.656 4.954 0.5412 -0.4663 0.1405 8427TIP3 H181855 0.353 0.705 4.943 0.4788 -0.6677 -1.4818 8427TIP3 H281856 0.281 0.581 4.896 -1.1563 -0.0029 -0.8036 8428TIP3 OH281857 7.736 7.735 13.522 0.3958 0.0497 0.0644 8428TIP3 H181858 7.714 7.828 13.535 1.2655 0.1838 0.7129 8428TIP3 H281859 7.705 7.715 13.434 1.4781 1.3675 -0.6585 8429TIP3 OH281860 0.236 0.359 12.228 0.1521 0.1621 -0.5516 8429TIP3 H181861 0.210 0.443 12.265 0.6226 -0.0387 0.2754 8429TIP3 H281862 0.271 0.379 12.142 1.1880 0.9437 0.0309 8430TIP3 OH281863 8.256 2.041 9.713 0.2501 -0.3786 -0.1461 8430TIP3 H181864 8.293 2.092 9.784 -3.0282 1.5328 0.4031 8430TIP3 H281865 8.209 1.969 9.757 -1.3193 0.4925 -0.3077 8431TIP3 OH281866 9.313 9.163 9.824 0.0361 -0.0668 -1.0548 8431TIP3 H181867 9.300 9.257 9.826 -0.3100 -0.0292 -3.0268 8431TIP3 H281868 9.343 9.141 9.912 0.9704 1.9913 -0.8028 8432TIP3 OH281869 8.777 1.153 12.063 -0.0215 0.2944 0.5583 8432TIP3 H181870 8.834 1.141 12.139 0.2306 0.5046 0.4066 8432TIP3 H281871 8.688 1.149 12.099 0.0517 -1.0043 0.6593 8433TIP3 OH281872 8.529 2.364 12.942 0.1008 0.4754 0.5625 8433TIP3 H181873 8.559 2.311 12.868 -0.2739 -0.3605 1.0051 8433TIP3 H281874 8.570 2.450 12.928 0.4187 0.1829 -0.3519 8434TIP3 OH281875 2.206 10.214 11.136 -0.5839 -0.1379 -0.4609 8434TIP3 H181876 2.278 10.264 11.175 0.1880 -0.6500 -1.1816 8434TIP3 H281877 2.154 10.184 11.210 -0.3325 0.6520 0.0461 8435TIP3 OH281878 11.337 0.668 9.413 0.2673 -0.1333 0.5371 8435TIP3 H181879 11.303 0.735 9.354 -0.6953 0.4174 1.6796 8435TIP3 H281880 11.261 0.639 9.463 1.0726 -0.4730 1.6052 8436TIP3 OH281881 11.124 0.387 9.259 -0.7529 -0.0909 -0.4978 8436TIP3 H181882 11.063 0.344 9.318 -1.0293 -1.5797 -1.8068 8436TIP3 H281883 11.173 0.448 9.315 -1.1470 -1.2661 1.2028 8437TIP3 OH281884 10.356 1.808 10.645 -0.1705 -0.2789 -0.2686 8437TIP3 H181885 10.425 1.838 10.585 0.0876 4.2593 1.8527 8437TIP3 H281886 10.274 1.829 10.600 -0.0015 1.1144 0.0246 8438TIP3 OH281887 6.002 9.379 10.723 -0.0399 -0.4876 -0.2591 8438TIP3 H181888 6.070 9.380 10.656 0.5501 0.2138 0.3297 8438TIP3 H281889 6.003 9.467 10.760 -1.1491 -0.5220 -0.1059 8439TIP3 OH281890 8.585 10.155 10.407 -0.0997 0.0003 0.0175 8439TIP3 H181891 8.530 10.077 10.412 2.4144 -1.9617 -1.0221 8439TIP3 H281892 8.634 10.145 10.326 1.0793 2.1405 0.3853 8440TIP3 OH281893 2.322 2.525 3.985 -0.1022 -0.6407 0.4664 8440TIP3 H181894 2.253 2.459 3.990 -0.5727 -0.1449 0.6757 8440TIP3 H281895 2.302 2.574 3.905 -1.2384 0.8430 1.6122 8441TIP3 OH281896 1.068 5.532 13.237 -0.0090 0.4873 0.3070 8441TIP3 H181897 1.004 5.559 13.303 0.4956 -0.0794 1.0376 8441TIP3 H281898 1.153 5.550 13.277 0.3138 1.8315 -0.9058 8442TIP3 OH281899 9.808 0.508 0.538 0.5393 -0.0778 -0.6549 8442TIP3 H181900 9.782 0.564 0.465 -1.4998 0.8200 0.6668 8442TIP3 H281901 9.775 0.421 0.515 0.8862 -0.0499 -1.2812 8443TIP3 OH281902 5.905 9.142 10.517 -0.2404 -0.5777 0.7238 8443TIP3 H181903 5.930 9.053 10.493 -0.3837 -0.7863 1.3333 8443TIP3 H281904 5.868 9.134 10.605 -0.3038 0.0742 0.7635 8444TIP3 OH281905 5.275 0.323 13.109 0.1983 -0.1109 -0.3917 8444TIP3 H181906 5.250 0.289 13.022 1.0143 -0.7660 -0.3762 8444TIP3 H281907 5.289 0.417 13.094 -2.0527 0.2906 -0.4415 8445TIP3 OH281908 1.565 11.172 11.218 0.1026 -0.2202 0.1846 8445TIP3 H181909 1.608 11.239 11.272 -0.9976 0.5150 0.1804 8445TIP3 H281910 1.614 11.092 11.236 1.1583 0.4802 0.5551 8446TIP3 OH281911 0.412 6.943 10.467 -0.2610 0.2133 -0.2634 8446TIP3 H181912 0.338 6.978 10.417 -0.1996 2.5533 1.1179 8446TIP3 H281913 0.373 6.874 10.521 -1.3320 0.9725 -0.0324 8447TIP3 OH281914 7.737 8.803 12.632 -0.4034 -0.0961 -0.0751 8447TIP3 H181915 7.833 8.800 12.633 -0.4248 -1.2165 -0.4125 8447TIP3 H281916 7.711 8.773 12.720 -0.4381 2.5455 0.9147 8448TIP3 OH281917 1.354 9.082 9.188 -0.0710 0.3831 0.2898 8448TIP3 H181918 1.319 9.095 9.276 0.8348 -0.3310 0.7844 8448TIP3 H281919 1.288 9.118 9.129 -0.7978 0.6545 1.2544 8449TIP3 OH281920 9.141 8.144 10.362 0.0523 -0.2892 0.0846 8449TIP3 H181921 9.169 8.205 10.430 -0.1442 -0.7116 0.5558 8449TIP3 H281922 9.053 8.173 10.339 1.0896 1.5634 -2.0049 8450TIP3 OH281923 2.947 1.716 1.971 -0.0041 0.0261 0.1012 8450TIP3 H181924 2.946 1.641 2.029 1.2946 -1.7258 -1.9859 8450TIP3 H281925 3.005 1.779 2.013 -1.5890 0.1843 2.1789 8451TIP3 OH281926 1.002 1.291 0.418 -0.3354 0.0656 0.3072 8451TIP3 H181927 1.011 1.218 0.478 -2.2160 -0.5085 -0.0284 8451TIP3 H281928 0.923 1.271 0.368 -0.1893 1.7158 -0.6602 8452TIP3 OH281929 11.409 8.223 1.667 0.4195 -0.3894 0.6446 8452TIP3 H181930 11.449 8.137 1.658 -0.0727 -0.3976 -2.2391 8452TIP3 H281931 11.315 8.205 1.671 0.3083 -0.0077 -0.0819 8453TIP3 OH281932 10.100 6.986 12.630 0.0945 -0.2137 -0.1389 8453TIP3 H181933 10.075 7.045 12.701 0.5365 0.6336 -0.6644 8453TIP3 H281934 10.119 6.903 12.673 -0.7952 -0.0566 0.5891 8454TIP3 OH281935 3.118 0.142 1.542 -0.1044 -0.1346 -0.4476 8454TIP3 H181936 3.201 0.100 1.563 0.3228 1.4981 1.4322 8454TIP3 H281937 3.062 0.122 1.617 -0.9825 -0.0824 -1.0734 8455TIP3 OH281938 10.024 9.831 11.468 -0.5372 -0.6069 0.4741 8455TIP3 H181939 10.052 9.788 11.387 -0.1078 -0.1818 0.3948 8455TIP3 H281940 9.930 9.844 11.456 -0.2206 0.8966 -0.6451 8456TIP3 OH281941 7.148 0.068 0.898 -0.1929 -0.5325 0.0011 8456TIP3 H181942 7.052 0.074 0.898 -0.2849 -1.6283 -0.6841 8456TIP3 H281943 7.171 0.057 0.991 -0.9862 -2.9111 0.0018 8457TIP3 OH281944 2.460 7.131 10.403 0.1548 -0.3412 0.0296 8457TIP3 H181945 2.477 7.114 10.496 -2.4425 -1.0623 0.4581 8457TIP3 H281946 2.399 7.062 10.376 -1.5946 1.5840 -1.3388 8458TIP3 OH281947 0.632 0.275 12.565 0.0694 -0.4675 -0.2982 8458TIP3 H181948 0.596 0.234 12.487 -0.3130 -0.4161 -0.1506 8458TIP3 H281949 0.583 0.357 12.574 0.9756 0.1297 -0.7154 8459TIP3 OH281950 7.418 8.760 13.546 0.2389 0.0942 -0.3116 8459TIP3 H181951 7.324 8.767 13.565 0.4059 -2.4372 2.1099 8459TIP3 H281952 7.431 8.666 13.530 2.5444 0.2191 0.5787 8460TIP3 OH281953 4.514 4.332 0.125 -0.4124 0.2566 -0.3312 8460TIP3 H181954 4.498 4.422 0.095 -1.2221 1.4480 3.1625 8460TIP3 H281955 4.588 4.341 0.186 -1.1920 -1.1996 0.8899 8461TIP3 OH281956 7.997 10.936 12.527 -0.4904 -0.4293 -0.0436 8461TIP3 H181957 7.928 10.977 12.476 -0.1266 -0.5701 -0.6673 8461TIP3 H281958 7.977 10.957 12.618 0.3168 2.1168 -0.3902 8462TIP3 OH281959 3.643 11.501 10.614 -0.1230 -0.0625 -0.1069 8462TIP3 H181960 3.724 11.528 10.658 1.1542 -2.1379 -0.9978 8462TIP3 H281961 3.665 11.417 10.575 -2.4114 -0.1515 -1.3533 8463TIP3 OH281962 11.339 4.323 0.634 0.2440 0.0250 -0.1177 8463TIP3 H181963 11.317 4.241 0.591 0.7324 -0.1832 0.0213 8463TIP3 H281964 11.330 4.304 0.728 -1.0970 0.5564 -0.1160 8464TIP3 OH281965 2.102 8.790 11.481 0.2874 0.2299 0.2079 8464TIP3 H181966 2.148 8.874 11.480 -0.0715 0.4442 -1.1950 8464TIP3 H281967 2.171 8.725 11.496 0.9852 0.5940 -1.2286 8465TIP3 OH281968 7.831 0.304 12.261 0.7619 -0.2057 0.4044 8465TIP3 H181969 7.840 0.374 12.196 -0.8874 1.1544 1.5674 8465TIP3 H281970 7.873 0.228 12.220 2.9582 1.5150 -0.7548 8466TIP3 OH281971 11.592 6.160 1.837 0.2787 -0.0402 0.0754 8466TIP3 H181972 11.587 6.067 1.857 -1.1139 -0.0653 -0.2518 8466TIP3 H281973 11.507 6.195 1.865 0.4813 0.9732 -0.5245 8467TIP3 OH281974 2.138 0.636 9.750 0.2481 1.1707 -0.2185 8467TIP3 H181975 2.050 0.599 9.754 0.6029 0.1488 -1.3346 8467TIP3 H281976 2.125 0.728 9.727 -0.5068 0.9667 -0.6277 8468TIP3 OH281977 4.728 11.146 12.907 0.2075 -0.1463 -0.3624 8468TIP3 H181978 4.650 11.197 12.886 -0.3826 -1.9378 -3.1810 8468TIP3 H281979 4.744 11.094 12.828 2.3297 -2.2876 1.3200 8469TIP3 OH281980 0.188 7.109 9.298 0.7458 0.1362 0.3770 8469TIP3 H181981 0.102 7.076 9.325 0.8804 -0.1335 0.4836 8469TIP3 H281982 0.169 7.185 9.243 0.4518 1.7446 2.5303 8470TIP3 OH281983 10.073 2.779 9.053 0.2261 -0.1292 0.0116 8470TIP3 H181984 10.002 2.753 8.995 -0.3311 2.6957 -0.7171 8470TIP3 H281985 10.035 2.771 9.141 -0.7206 0.4998 -0.3188 8471TIP3 OH281986 0.447 10.221 12.213 0.0573 0.7758 0.0944 8471TIP3 H181987 0.393 10.184 12.283 -0.3061 -1.9143 -1.4631 8471TIP3 H281988 0.472 10.145 12.160 0.6886 2.6461 -2.4395 8472TIP3 OH281989 8.089 11.083 11.857 0.5720 0.1574 0.2212 8472TIP3 H181990 8.162 11.081 11.795 0.4858 -0.9170 0.1271 8472TIP3 H281991 8.057 11.173 11.854 0.5559 0.1337 -1.3435 8473TIP3 OH281992 11.233 9.629 12.954 0.8447 -0.3831 0.3998 8473TIP3 H181993 11.317 9.674 12.965 0.6537 0.3431 -0.8621 8473TIP3 H281994 11.257 9.539 12.932 1.3723 0.0791 -1.0941 8474TIP3 OH281995 8.205 8.548 0.989 0.3842 0.2702 0.0274 8474TIP3 H181996 8.180 8.583 1.074 0.1474 -1.1175 0.5533 8474TIP3 H281997 8.226 8.625 0.936 -0.1501 1.1830 1.1197 8475TIP3 OH281998 0.734 5.590 11.596 0.1727 -0.1667 0.5875 8475TIP3 H181999 0.715 5.617 11.686 2.0464 0.6604 0.7875 8475TIP3 H282000 0.814 5.537 11.603 0.8680 0.6660 -0.6616 8476TIP3 OH282001 10.846 11.176 9.719 -0.0665 0.5457 0.6447 8476TIP3 H182002 10.874 11.178 9.627 -2.7707 0.3049 -0.2656 8476TIP3 H282003 10.776 11.241 9.724 -2.0126 -1.5230 1.7908 8477TIP3 OH282004 8.845 2.699 10.343 -0.2026 0.2311 -0.9596 8477TIP3 H182005 8.752 2.679 10.348 -0.3900 1.3249 0.7709 8477TIP3 H282006 8.853 2.759 10.269 -1.0613 1.0048 -0.4465 8478TIP3 OH282007 10.244 9.222 9.032 -0.0331 -0.1474 0.3461 8478TIP3 H182008 10.197 9.204 9.114 -0.2503 -1.2486 0.0051 8478TIP3 H282009 10.233 9.316 9.017 -1.1619 -0.1854 0.8700 8479TIP3 OH282010 0.741 4.072 1.258 -0.4443 -0.1047 -0.4715 8479TIP3 H182011 0.705 4.157 1.234 -1.8773 -0.6389 -0.2728 8479TIP3 H282012 0.710 4.012 1.190 -0.5332 -0.7163 0.0983 8480TIP3 OH282013 0.942 5.231 10.891 -0.0546 0.0251 0.2020 8480TIP3 H182014 0.857 5.236 10.935 0.1671 1.0110 0.5427 8480TIP3 H282015 0.997 5.293 10.939 1.3494 -1.7787 1.0213 8481TIP3 OH282016 8.966 2.408 12.160 0.0815 -0.2934 0.0574 8481TIP3 H182017 9.041 2.395 12.102 0.9841 -1.8223 1.4595 8481TIP3 H282018 9.001 2.462 12.232 0.0695 -1.5696 1.0591 8482TIP3 OH282019 10.587 2.146 1.164 0.0943 -0.1375 0.0513 8482TIP3 H182020 10.517 2.108 1.216 -0.6339 -0.2967 -1.0292 8482TIP3 H282021 10.633 2.071 1.126 1.2211 -0.0656 1.1689 8483TIP3 OH282022 11.499 0.274 9.266 0.8034 0.5241 0.7596 8483TIP3 H182023 11.489 0.365 9.238 0.0208 -0.4797 -2.6433 8483TIP3 H282024 11.581 0.245 9.227 -0.7047 -1.1721 -1.4017 8484TIP3 OH282025 4.830 1.043 0.687 -0.3547 -0.3443 0.1821 8484TIP3 H182026 4.757 0.984 0.703 -0.9226 0.7419 1.8179 8484TIP3 H282027 4.907 0.994 0.716 -0.5486 -1.0582 -0.4701 8485TIP3 OH282028 5.061 0.276 10.799 -0.2836 -0.3792 0.3291 8485TIP3 H182029 5.008 0.232 10.732 -0.4871 -1.0721 0.9277 8485TIP3 H282030 4.997 0.320 10.855 -0.0234 1.8629 -1.0242 8486TIP3 OH282031 2.699 0.432 0.371 0.4193 0.1937 0.3578 8486TIP3 H182032 2.652 0.366 0.322 -0.4746 0.6143 0.6345 8486TIP3 H282033 2.773 0.455 0.315 0.1769 -0.3118 -0.1777 8487TIP3 OH282034 0.083 9.126 10.521 -0.3264 -0.6076 -0.4438 8487TIP3 H182035 0.166 9.161 10.488 -0.7286 1.4958 0.5889 8487TIP3 H282036 0.016 9.180 10.479 -1.1218 -1.5948 -0.4681 8488TIP3 OH282037 11.154 2.416 9.291 0.0599 -0.4568 -0.1676 8488TIP3 H182038 11.085 2.472 9.256 -1.0222 -0.0078 2.4261 8488TIP3 H282039 11.235 2.465 9.276 -0.5106 0.3248 -0.7550 8489TIP3 OH282040 9.759 10.825 12.595 -0.0409 -0.8640 -0.5262 8489TIP3 H182041 9.762 10.848 12.503 0.1668 -2.7691 -1.0479 8489TIP3 H282042 9.673 10.854 12.625 0.0272 0.0788 -1.2097 8490TIP3 OH282043 9.163 10.795 12.851 -0.4721 -0.1835 0.3067 8490TIP3 H182044 9.224 10.735 12.807 -0.2709 -0.5243 1.0430 8490TIP3 H282045 9.125 10.743 12.922 0.1099 0.7132 1.3014 8491TIP3 OH282046 10.550 0.408 3.678 0.1161 -0.2392 -0.6198 8491TIP3 H182047 10.460 0.408 3.647 0.2896 -2.2803 -1.2105 8491TIP3 H282048 10.596 0.466 3.618 -0.5163 -0.3213 -1.1904 8492TIP3 OH282049 0.499 2.072 11.203 0.1880 -0.2847 -0.2780 8492TIP3 H182050 0.410 2.045 11.225 0.2502 -0.4963 -0.2874 8492TIP3 H282051 0.493 2.167 11.190 0.2701 -0.0478 1.2403 8493TIP3 OH282052 8.426 10.836 10.927 0.3071 0.1269 0.2736 8493TIP3 H182053 8.347 10.799 10.887 -0.0285 0.5477 0.5289 8493TIP3 H282054 8.489 10.841 10.855 -0.1500 0.4911 -0.1100 8494TIP3 OH282055 4.659 8.027 10.993 0.1909 -0.0162 -0.4803 8494TIP3 H182056 4.689 7.971 11.065 -2.2936 -0.8025 0.0623 8494TIP3 H282057 4.628 8.106 11.036 -2.4836 -0.9854 -0.4091 8495TIP3 OH282058 8.560 6.494 1.836 0.0968 -0.7456 0.2000 8495TIP3 H182059 8.521 6.531 1.757 -0.9958 -0.0493 1.0390 8495TIP3 H282060 8.535 6.554 1.906 0.1944 -1.8717 1.2424 8496TIP3 OH282061 5.783 4.919 10.821 0.0633 0.2573 -0.1882 8496TIP3 H182062 5.748 4.955 10.739 -1.4268 1.4161 0.9011 8496TIP3 H282063 5.832 4.992 10.860 1.4717 -0.5390 -0.4024 8497TIP3 OH282064 3.355 2.050 4.029 -0.1690 -0.3868 0.2582 8497TIP3 H182065 3.439 2.005 4.020 -0.2900 -0.5961 0.1698 8497TIP3 H282066 3.351 2.074 4.122 0.3516 0.3495 0.0994 8498TIP3 OH282067 3.862 1.680 10.557 0.2378 0.1841 -0.0928 8498TIP3 H182068 3.931 1.634 10.508 -0.5223 -0.7344 -0.3079 8498TIP3 H282069 3.910 1.745 10.609 1.2632 -0.3603 -0.3273 8499TIP3 OH282070 5.443 11.480 2.512 0.2498 -0.1310 0.6283 8499TIP3 H182071 5.443 11.571 2.543 -1.7959 0.0639 0.2010 8499TIP3 H282072 5.430 11.428 2.590 -0.2996 0.0587 0.6652 8500TIP3 OH282073 2.281 0.984 11.823 -0.0124 -0.1713 0.4805 8500TIP3 H182074 2.277 1.006 11.916 -2.4092 0.8538 0.2151 8500TIP3 H282075 2.311 1.065 11.781 0.3768 -0.4104 0.2956 8501TIP3 OH282076 10.028 0.524 12.337 -0.0799 0.2573 0.2170 8501TIP3 H182077 10.018 0.547 12.245 1.4971 0.3048 0.0285 8501TIP3 H282078 10.071 0.439 12.336 0.3087 0.4378 0.9045 8502TIP3 OH282079 8.602 2.545 2.223 -0.1029 0.2111 -0.5096 8502TIP3 H182080 8.578 2.462 2.265 0.2647 -0.0994 -0.9043 8502TIP3 H282081 8.542 2.609 2.261 -0.5934 -0.2899 -0.4214 8503TIP3 OH282082 0.300 3.533 12.736 0.3437 -0.5344 0.5306 8503TIP3 H182083 0.356 3.571 12.803 1.5079 0.1356 -0.7596 8503TIP3 H282084 0.361 3.488 12.677 -0.7205 -1.7772 0.3450 8504TIP3 OH282085 0.348 11.046 9.946 -0.0750 0.1538 0.0983 8504TIP3 H182086 0.405 11.070 9.873 -1.9783 -1.1608 -1.9790 8504TIP3 H282087 0.401 10.985 9.998 0.2618 -1.7663 -2.2605 8505TIP3 OH282088 11.377 0.294 11.005 -0.3499 -0.5249 -0.0795 8505TIP3 H182089 11.468 0.286 11.034 -0.1128 2.8127 0.5553 8505TIP3 H282090 11.344 0.370 11.053 -2.9290 -0.5810 -1.6011 8506TIP3 OH282091 10.106 6.216 9.714 -0.2676 0.0597 0.8693 8506TIP3 H182092 10.170 6.278 9.678 -0.3740 -0.2406 0.1506 8506TIP3 H282093 10.065 6.264 9.786 0.4315 0.4270 1.0364 8507TIP3 OH282094 8.868 2.587 9.784 -0.6257 0.0963 -0.1790 8507TIP3 H182095 8.802 2.636 9.834 1.0673 2.5233 -0.1561 8507TIP3 H282096 8.856 2.616 9.694 1.0988 1.5091 -0.0069 8508TIP3 OH282097 11.059 10.833 13.212 0.2562 0.2959 -0.6535 8508TIP3 H182098 11.131 10.891 13.236 1.2397 -0.3548 -1.9238 8508TIP3 H282099 11.094 10.745 13.226 -1.0716 -0.0387 0.8372 8509TIP3 OH282100 3.319 10.340 12.049 -0.2733 0.3492 -0.0611 8509TIP3 H182101 3.277 10.417 12.010 1.0940 1.3838 0.4437 8509TIP3 H282102 3.278 10.332 12.135 -1.7761 -0.6727 -0.8204 8510TIP3 OH282103 1.805 10.319 10.754 0.7007 -0.3908 -0.4954 8510TIP3 H182104 1.842 10.250 10.698 1.0935 -0.9876 0.4750 8510TIP3 H282105 1.872 10.334 10.821 0.4297 0.6252 -0.4330 8511TIP3 OH282106 0.439 5.458 2.171 -0.5442 0.2435 -0.1693 8511TIP3 H182107 0.383 5.522 2.214 0.8726 -0.1752 2.5831 8511TIP3 H282108 0.528 5.489 2.188 0.1355 -0.3031 -2.4085 8512TIP3 OH282109 0.662 3.322 10.033 -0.3971 -0.3004 -0.2600 8512TIP3 H182110 0.641 3.409 9.999 -0.5407 -0.6906 -1.2041 8512TIP3 H282111 0.715 3.339 10.111 -1.8680 0.6579 0.5870 8513TIP3 OH282112 10.358 9.916 3.591 -0.4184 0.0010 -0.3558 8513TIP3 H182113 10.270 9.879 3.587 -0.0998 -1.0351 1.4912 8513TIP3 H282114 10.408 9.855 3.645 0.7276 1.9198 0.8742 8514TIP3 OH282115 8.287 1.230 0.457 -0.2710 -0.4838 -0.2031 8514TIP3 H182116 8.283 1.136 0.442 -1.6383 -0.4506 -0.1167 8514TIP3 H282117 8.331 1.264 0.379 1.9116 -1.3345 0.5608 8515TIP3 OH282118 2.000 9.162 0.683 -0.1200 0.7466 0.2516 8515TIP3 H182119 1.954 9.170 0.767 -0.9342 -0.1848 -0.0953 8515TIP3 H282120 1.930 9.149 0.618 0.6312 -1.4060 -0.2018 8516TIP3 OH282121 5.140 9.369 11.594 0.6082 -0.8087 0.4041 8516TIP3 H182122 5.183 9.436 11.648 1.4239 -0.3950 -0.7204 8516TIP3 H282123 5.200 9.355 11.521 -1.9930 1.2619 -2.3766 8517TIP3 OH282124 9.418 5.532 12.669 -0.1074 -0.4137 0.3481 8517TIP3 H182125 9.436 5.446 12.709 0.3611 0.0384 1.1395 8517TIP3 H282126 9.346 5.568 12.722 -0.8653 -0.6558 -0.4965 8518TIP3 OH282127 9.982 5.989 9.257 0.0650 -0.5792 0.1716 8518TIP3 H182128 9.914 5.925 9.233 -0.3187 -0.3279 0.5810 8518TIP3 H282129 9.955 6.070 9.215 0.3403 -0.5809 -0.0124 8519TIP3 OH282130 0.084 1.874 1.258 0.2072 0.0589 0.1864 8519TIP3 H182131 -0.003 1.912 1.249 0.1417 -0.0308 0.4272 8519TIP3 H282132 0.068 1.781 1.274 0.2489 0.3660 2.3606 8520TIP3 OH282133 8.322 1.149 9.799 0.0444 0.2031 0.5051 8520TIP3 H182134 8.331 1.090 9.724 0.0036 1.0211 -0.1625 8520TIP3 H282135 8.326 1.092 9.876 1.2025 -0.5228 -0.0794 8521TIP3 OH282136 11.599 0.553 9.613 -0.0414 0.5759 -0.0377 8521TIP3 H182137 11.580 0.565 9.520 -1.1327 -1.1490 -0.0825 8521TIP3 H282138 11.681 0.601 9.627 -1.1921 3.0537 -1.2645 8522TIP3 OH282139 4.279 8.125 9.063 -0.1857 -0.2740 0.0161 8522TIP3 H182140 4.237 8.039 9.061 -0.0446 -0.3372 -0.7110 8522TIP3 H282141 4.244 8.171 8.987 1.1645 -0.3943 -0.7141 8523TIP3 OH282142 9.283 11.230 13.235 0.2109 -0.0241 -0.5008 8523TIP3 H182143 9.348 11.219 13.305 -0.3701 -0.5112 -0.0231 8523TIP3 H282144 9.286 11.147 13.186 -0.2169 -0.1448 -0.3266 8524TIP3 OH282145 0.679 1.602 12.528 0.2296 -0.3215 -0.7249 8524TIP3 H182146 0.663 1.654 12.449 -0.6309 -0.4388 -0.6380 8524TIP3 H282147 0.697 1.667 12.596 2.4901 -0.2664 -1.3195 8525TIP3 OH282148 5.515 0.393 13.538 -0.6190 0.3283 -0.1133 8525TIP3 H182149 5.481 0.353 13.459 -0.4052 -1.2006 0.5429 8525TIP3 H282150 5.546 0.320 13.592 -2.1399 1.1473 2.0445 8526TIP3 OH282151 9.311 10.890 9.979 0.0283 -0.0014 -1.0628 8526TIP3 H182152 9.332 10.968 10.031 -0.7253 1.3283 -2.6274 8526TIP3 H282153 9.391 10.838 9.981 1.4132 1.9439 -1.8059 8527TIP3 OH282154 10.812 10.926 11.277 0.2439 -0.1535 -0.1490 8527TIP3 H182155 10.867 10.853 11.249 0.5039 0.0305 -0.1181 8527TIP3 H282156 10.874 10.992 11.309 -0.0538 -0.4431 1.0605 8528TIP3 OH282157 11.547 5.113 1.837 -0.2358 0.6011 -0.5386 8528TIP3 H182158 11.619 5.174 1.819 -0.7590 2.3061 2.4461 8528TIP3 H282159 11.582 5.053 1.904 -1.2862 0.9146 0.3239 8529TIP3 OH282160 11.622 1.829 1.969 0.1407 0.2390 -0.0862 8529TIP3 H182161 11.677 1.904 1.987 -0.1985 0.9914 -1.9460 8529TIP3 H282162 11.533 1.864 1.967 -0.1845 -0.5080 0.4819 8530TIP3 OH282163 9.212 3.069 1.833 -0.0489 -0.2760 0.0612 8530TIP3 H182164 9.276 3.004 1.806 2.1539 1.8376 -0.1476 8530TIP3 H282165 9.166 3.091 1.752 -0.3371 -1.0426 0.0050 8531TIP3 OH282166 1.674 1.583 9.172 0.0456 -0.1462 0.4073 8531TIP3 H182167 1.708 1.672 9.183 -0.8952 0.3421 -0.4945 8531TIP3 H282168 1.586 1.595 9.137 1.2557 -1.4397 -3.5581 8532TIP3 OH282169 2.079 8.815 10.230 0.2784 0.1735 -0.5184 8532TIP3 H182170 2.148 8.797 10.167 -0.1341 0.4778 -1.0634 8532TIP3 H282171 2.024 8.737 10.229 1.4361 -0.7152 1.0345 8533TIP3 OH282172 11.568 4.270 12.080 -0.4464 -0.1212 -0.2997 8533TIP3 H182173 11.643 4.319 12.111 0.2792 -0.7068 -1.0669 8533TIP3 H282174 11.605 4.190 12.042 -1.6549 -2.0589 2.2813 8534TIP3 OH282175 10.332 7.354 13.434 -0.2654 -0.0241 0.3630 8534TIP3 H182176 10.418 7.393 13.448 -1.0844 1.4521 1.6543 8534TIP3 H282177 10.271 7.416 13.474 -2.4063 1.1481 -4.1171 8535TIP3 OH282178 7.005 11.096 1.027 -0.1356 -0.0651 0.0205 8535TIP3 H182179 7.040 11.013 0.997 -0.2365 -0.6741 1.5039 8535TIP3 H282180 7.079 11.143 1.065 0.0971 0.9135 -1.5524 8536TIP3 OH282181 3.162 11.385 0.321 0.4129 -0.2591 0.1284 8536TIP3 H182182 3.190 11.321 0.387 0.8827 -0.3254 -0.1325 8536TIP3 H282183 3.135 11.462 0.373 1.4258 -0.0554 0.3844 8537TIP3 OH282184 10.329 3.568 12.957 -0.4582 0.5741 0.3631 8537TIP3 H182185 10.312 3.642 13.016 -1.3680 -0.0501 0.9164 8537TIP3 H282186 10.350 3.496 13.015 0.5803 0.4229 -0.1844 8538TIP3 OH282187 9.835 0.494 3.249 -0.5596 -0.7803 -0.2119 8538TIP3 H182188 9.802 0.494 3.339 1.1101 -0.3789 0.4225 8538TIP3 H282189 9.896 0.421 3.246 1.4036 0.7992 -0.2241 8539TIP3 OH282190 6.687 9.290 13.278 0.1608 0.0882 -0.0238 8539TIP3 H182191 6.713 9.360 13.218 -1.3497 0.6868 -0.0155 8539TIP3 H282192 6.703 9.209 13.229 2.4151 0.3505 0.1509 8540TIP3 OH282193 3.762 9.214 10.548 -0.0027 0.7002 -0.0910 8540TIP3 H182194 3.810 9.134 10.569 -1.9792 -0.6660 -0.5364 8540TIP3 H282195 3.702 9.226 10.622 -0.5692 1.0880 -0.6030 8541TIP3 OH282196 2.454 5.981 9.157 -0.1906 0.2367 -0.5156 8541TIP3 H182197 2.405 6.019 9.084 -1.4532 3.0634 1.6189 8541TIP3 H282198 2.390 5.977 9.229 1.6717 0.2767 1.2283 8542TIP3 OH282199 1.234 11.105 9.678 0.1889 0.1355 0.1075 8542TIP3 H182200 1.140 11.093 9.691 0.7000 -2.5469 2.2909 8542TIP3 H282201 1.248 11.090 9.584 -1.4407 -0.4313 -0.0729 8543TIP3 OH282202 0.853 3.560 5.074 0.0154 0.5609 0.1376 8543TIP3 H182203 0.947 3.573 5.081 0.4755 -1.4268 -1.4048 8543TIP3 H282204 0.839 3.469 5.100 -1.6606 1.1544 1.4789 8544TIP3 OH282205 4.231 4.581 3.418 0.3019 0.6439 -0.1019 8544TIP3 H182206 4.287 4.560 3.493 -0.8718 0.9789 0.8926 8544TIP3 H282207 4.164 4.638 3.453 -0.3492 0.7166 -1.3991 8545TIP3 OH282208 10.543 0.760 10.266 0.0842 -0.6682 0.4397 8545TIP3 H182209 10.559 0.665 10.264 -2.4336 -1.2070 1.3397 8545TIP3 H282210 10.502 0.775 10.351 0.6883 1.3114 0.4133 8546TIP3 OH282211 0.188 4.824 12.908 -0.8561 -0.4831 -0.0598 8546TIP3 H182212 0.169 4.732 12.892 -0.1879 -0.7821 0.7866 8546TIP3 H282213 0.262 4.823 12.969 -1.0518 0.6096 0.2152 8547TIP3 OH282214 10.925 5.223 9.074 -0.2842 -0.5063 -0.0692 8547TIP3 H182215 10.955 5.313 9.064 1.1832 -0.3762 3.8053 8547TIP3 H282216 11.006 5.171 9.072 -0.5700 -1.1283 2.2110 8548TIP3 OH282217 1.936 0.133 9.968 -0.2021 -0.0143 0.3954 8548TIP3 H182218 1.950 0.210 9.912 0.6112 -0.0492 0.5368 8548TIP3 H282219 2.019 0.122 10.015 -0.7776 -0.1549 1.4081 8549TIP3 OH282220 4.463 9.404 12.877 -0.4237 -0.3689 0.3335 8549TIP3 H182221 4.450 9.479 12.820 0.4610 -1.4579 -1.4011 8549TIP3 H282222 4.485 9.441 12.962 -0.3973 1.3246 -0.3798 8550TIP3 OH282223 8.520 10.636 3.458 0.3231 -0.4712 -0.0795 8550TIP3 H182224 8.563 10.612 3.540 0.2281 -0.8764 -0.1437 8550TIP3 H282225 8.428 10.644 3.481 0.3216 -0.4074 -0.1084 8551TIP3 OH282226 7.986 7.225 11.602 0.3302 0.0323 0.0860 8551TIP3 H182227 7.910 7.200 11.550 -0.0287 1.1289 0.0568 8551TIP3 H282228 7.970 7.188 11.688 0.3458 -0.7614 -0.2425 8552TIP3 OH282229 0.794 9.107 1.451 -0.6196 0.5761 0.4929 8552TIP3 H182230 0.817 9.077 1.539 -0.9954 0.4472 0.5475 8552TIP3 H282231 0.717 9.163 1.463 0.7436 2.5467 0.5311 8553TIP3 OH282232 11.497 5.726 13.306 0.3112 0.4928 -0.0714 8553TIP3 H182233 11.545 5.808 13.297 1.0487 -0.1093 -2.0013 8553TIP3 H282234 11.548 5.676 13.370 -1.5582 2.4384 3.2044 8554TIP3 OH282235 8.739 11.202 10.043 -0.1183 0.0783 -0.0231 8554TIP3 H182236 8.711 11.192 9.952 -3.2612 1.4012 0.6656 8554TIP3 H282237 8.752 11.296 10.054 -2.7576 0.3617 1.5390 8555TIP3 OH282238 6.828 6.673 0.704 -0.5279 0.3267 -0.1535 8555TIP3 H182239 6.796 6.724 0.779 0.6986 0.3279 0.3921 8555TIP3 H282240 6.749 6.651 0.654 -1.1369 2.5419 -0.2702 8556TIP3 OH282241 1.864 10.771 10.404 -0.1886 -0.4137 -0.2207 8556TIP3 H182242 1.773 10.798 10.391 -0.1826 1.1412 2.3393 8556TIP3 H282243 1.858 10.691 10.457 -0.0741 0.0722 0.5343 8557TIP3 OH282244 11.232 11.052 9.058 -0.0685 0.0712 -0.5470 8557TIP3 H182245 11.267 11.092 9.137 -0.0268 -0.9829 -0.0113 8557TIP3 H282246 11.262 11.108 8.987 0.1743 0.8466 0.1599 8558TIP3 OH282247 4.557 8.609 9.146 0.5372 -0.0345 -0.6344 8558TIP3 H182248 4.574 8.522 9.181 1.2097 0.4392 0.2368 8558TIP3 H282249 4.629 8.663 9.178 1.2272 0.4351 -2.7634 8559TIP3 OH282250 11.446 10.498 11.659 -0.0663 -0.0183 0.0167 8559TIP3 H182251 11.509 10.430 11.635 0.1947 0.4777 -0.7571 8559TIP3 H282252 11.360 10.457 11.645 0.0895 -0.1360 -0.6421 8560TIP3 OH282253 7.898 10.221 2.719 0.3651 0.3534 0.2150 8560TIP3 H182254 7.904 10.312 2.690 -0.0342 -0.0131 -1.0734 8560TIP3 H282255 7.806 10.198 2.706 0.0849 0.2294 2.0668 8561TIP3 OH282256 3.589 8.975 1.158 -0.2403 0.9926 -0.5688 8561TIP3 H182257 3.589 8.942 1.248 -1.9705 1.3372 -0.3942 8561TIP3 H282258 3.610 8.899 1.104 0.8723 0.7948 0.1203 8562TIP3 OH282259 10.769 2.760 12.878 -0.5011 0.2206 -0.1909 8562TIP3 H182260 10.720 2.775 12.959 2.1362 -0.6651 1.6682 8562TIP3 H282261 10.818 2.841 12.864 0.5617 -0.3283 0.2480 8563TIP3 OH282262 11.522 9.977 11.646 -0.0786 0.2220 -0.7599 8563TIP3 H182263 11.507 10.043 11.577 0.2561 -1.0245 -2.0824 8563TIP3 H282264 11.479 9.898 11.613 -1.3354 -0.0041 1.2591 8564TIP3 OH282265 2.647 9.194 12.593 -0.0194 0.5869 0.4339 8564TIP3 H182266 2.687 9.275 12.623 -2.2383 1.2787 1.7999 8564TIP3 H282267 2.602 9.218 12.512 -1.4875 1.0614 1.3326 8565TIP3 OH282268 7.973 8.898 10.967 0.0506 0.1092 0.0150 8565TIP3 H182269 7.913 8.966 10.997 -1.4114 0.5560 -3.5117 8565TIP3 H282270 7.922 8.817 10.969 0.9981 -0.5100 1.7541 8566TIP3 OH282271 1.419 3.180 10.683 -0.4319 -0.1913 0.0852 8566TIP3 H182272 1.458 3.110 10.631 -0.0953 -1.2543 1.6940 8566TIP3 H282273 1.470 3.181 10.764 0.1765 2.5546 -0.2318 8567TIP3 OH282274 1.791 8.024 3.614 -0.4491 -0.5174 -0.1742 8567TIP3 H182275 1.865 8.029 3.674 0.0458 -1.6346 -0.6534 8567TIP3 H282276 1.787 8.111 3.573 -0.2745 -0.0174 0.8450 8568TIP3 OH282277 3.606 8.603 10.831 -0.3159 -0.1196 0.0030 8568TIP3 H182278 3.542 8.663 10.793 -0.8717 -0.9736 -0.4562 8568TIP3 H282279 3.628 8.642 10.916 -1.2529 0.3212 0.0556 8569TIP3 OH282280 3.924 2.467 11.705 0.2539 -0.1267 -0.3625 8569TIP3 H182281 3.863 2.420 11.648 2.1735 -0.5092 -2.2148 8569TIP3 H282282 3.934 2.410 11.782 1.1822 -1.9917 -1.7752 8570TIP3 OH282283 9.983 1.681 3.115 -0.0303 0.5522 -0.4511 8570TIP3 H182284 9.989 1.689 3.020 -0.4023 -1.8825 -0.7420 8570TIP3 H282285 9.897 1.641 3.130 -0.1098 1.2001 0.9440 8571TIP3 OH282286 7.482 5.448 12.013 0.1521 -0.2276 -0.9226 8571TIP3 H182287 7.438 5.368 12.039 -1.5070 0.6227 -1.0198 8571TIP3 H282288 7.544 5.466 12.084 -1.8890 0.2249 0.8217 8572TIP3 OH282289 11.177 2.717 9.422 -0.2711 -0.7428 0.0670 8572TIP3 H182290 11.184 2.813 9.418 1.5972 -0.8484 -0.5778 8572TIP3 H282291 11.260 2.687 9.385 0.6108 -2.5902 3.2181 8573TIP3 OH282292 2.705 6.220 4.251 0.2248 -0.0540 0.0957 8573TIP3 H182293 2.766 6.293 4.241 0.6696 -0.4667 -0.2676 8573TIP3 H282294 2.696 6.184 4.163 0.4723 -0.7995 0.3699 8574TIP3 OH282295 2.848 7.622 13.483 -0.0485 -0.2896 0.6090 8574TIP3 H182296 2.843 7.681 13.407 0.2569 -0.2212 0.6425 8574TIP3 H282297 2.781 7.655 13.543 -3.0068 -2.5117 -1.1237 8575TIP3 OH282298 1.669 11.352 11.391 -0.3401 0.3925 -0.2468 8575TIP3 H182299 1.623 11.429 11.358 -1.2113 -0.8371 -2.0251 8575TIP3 H282300 1.696 11.377 11.480 -2.0732 2.1138 -0.1338 8576TIP3 OH282301 3.386 2.236 3.798 -0.3430 -0.0460 0.3309 8576TIP3 H182302 3.435 2.313 3.826 0.9917 -0.4039 -0.9081 8576TIP3 H282303 3.378 2.182 3.877 -0.0014 0.6703 0.8661 8577TIP3 OH282304 0.016 9.825 5.186 -0.7534 -0.1668 -0.4254 8577TIP3 H182305 -0.076 9.848 5.174 -0.5693 1.0973 0.4473 8577TIP3 H282306 0.061 9.909 5.192 0.0104 -0.6693 2.4413 8578TIP3 OH282307 3.255 2.473 11.978 0.0357 -0.1530 0.2287 8578TIP3 H182308 3.267 2.507 12.067 -0.4474 -2.3791 1.1991 8578TIP3 H282309 3.180 2.522 11.944 0.5590 1.1134 0.8111 8579TIP3 OH282310 0.573 4.926 11.999 0.1429 0.0219 -0.6429 8579TIP3 H182311 0.570 5.014 12.038 0.6823 -0.4078 0.4009 8579TIP3 H282312 0.659 4.921 11.958 0.2127 -0.1187 -0.4768 8580TIP3 OH282313 10.504 8.559 12.413 -0.8570 -0.3174 0.0800 8580TIP3 H182314 10.574 8.563 12.478 0.4392 0.3954 -1.3034 8580TIP3 H282315 10.442 8.626 12.441 0.2776 0.8259 -0.0508 8581TIP3 OH282316 10.921 0.770 12.678 -0.4224 0.0892 0.0176 8581TIP3 H182317 10.873 0.747 12.757 -1.9073 0.2182 -0.7989 8581TIP3 H282318 10.886 0.856 12.653 -1.9195 -1.0384 -2.1490 8582TIP3 OH282319 1.689 11.347 10.158 0.0474 -0.3256 0.3578 8582TIP3 H182320 1.700 11.293 10.237 0.0500 -0.1241 0.4956 8582TIP3 H282321 1.766 11.404 10.158 -0.4235 0.3160 0.7145 8583TIP3 OH282322 10.368 11.582 1.805 0.4606 0.1770 0.6235 8583TIP3 H182323 10.393 11.588 1.713 0.8214 -4.4826 0.1695 8583TIP3 H282324 10.446 11.608 1.854 -0.0057 3.5530 -0.1980 8584TIP3 OH282325 7.445 6.861 0.149 -0.9538 0.4904 -0.1240 8584TIP3 H182326 7.409 6.896 0.230 -1.1153 0.7898 -0.3234 8584TIP3 H282327 7.406 6.915 0.080 -1.2005 -0.0705 -0.4368 8585TIP3 OH282328 2.176 11.235 12.585 -0.2256 -0.0985 -0.2563 8585TIP3 H182329 2.212 11.250 12.672 0.1332 1.0339 -0.5838 8585TIP3 H282330 2.218 11.154 12.555 -0.4977 -0.6048 0.6805 8586TIP3 OH282331 2.756 0.308 1.590 0.4814 0.1405 0.3944 8586TIP3 H182332 2.823 0.375 1.575 -1.0359 1.6410 -0.0709 8586TIP3 H282333 2.723 0.288 1.502 1.1781 -1.5534 0.4937 8587TIP3 OH282334 3.569 4.510 10.778 -0.0257 0.0058 0.3366 8587TIP3 H182335 3.560 4.416 10.795 0.8328 0.1429 1.7199 8587TIP3 H282336 3.516 4.552 10.846 0.6321 0.5307 0.5359 8588TIP3 OH282337 8.028 1.176 8.666 -0.4662 -0.1640 -0.2853 8588TIP3 H182338 8.113 1.133 8.678 0.8903 1.6775 -2.4804 8588TIP3 H282339 7.998 1.145 8.580 -2.5212 -1.4931 0.8483 8589TIP3 OH282340 2.323 7.063 9.726 0.4908 -0.2225 0.7293 8589TIP3 H182341 2.242 7.074 9.775 0.6719 0.5472 0.8789 8589TIP3 H282342 2.298 7.016 9.647 0.3927 -2.6041 2.0923 8590TIP3 OH282343 3.766 9.153 3.774 0.3870 0.2857 -0.4303 8590TIP3 H182344 3.766 9.089 3.845 1.3965 -0.2624 -0.8896 8590TIP3 H282345 3.819 9.226 3.807 -1.1672 1.1309 0.2771 8591TIP3 OH282346 10.863 7.452 0.348 0.4077 0.3381 0.1038 8591TIP3 H182347 10.923 7.408 0.408 1.1719 1.9276 0.5636 8591TIP3 H282348 10.777 7.444 0.389 0.9086 1.3531 1.4408 8592TIP3 OH282349 0.969 3.726 10.975 0.9709 -0.6464 0.6336 8592TIP3 H182350 1.009 3.748 11.059 0.4070 -0.0657 0.7558 8592TIP3 H282351 0.875 3.741 10.988 0.8092 -1.1014 0.0701 8593TIP3 OH282352 0.828 10.643 11.237 0.3598 -0.6988 0.6915 8593TIP3 H182353 0.872 10.585 11.175 -2.3923 -2.1061 -0.1065 8593TIP3 H282354 0.821 10.592 11.318 -1.1158 -1.1647 0.3145 8594TIP3 OH282355 0.568 1.642 9.443 -0.8683 -0.2838 0.1655 8594TIP3 H182356 0.542 1.672 9.356 -2.6576 1.6523 1.2680 8594TIP3 H282357 0.653 1.601 9.431 -0.7022 0.6682 -2.3498 8595TIP3 OH282358 10.945 7.992 13.018 -0.4263 -0.3598 -0.5591 8595TIP3 H182359 10.856 7.957 13.016 -1.1734 1.2788 0.9763 8595TIP3 H282360 10.942 8.069 12.961 -0.3429 0.3680 0.3854 8596TIP3 OH282361 10.267 5.697 2.817 0.2049 0.5843 0.1545 8596TIP3 H182362 10.276 5.616 2.768 0.0452 -1.6507 3.5215 8596TIP3 H282363 10.173 5.717 2.813 0.0192 -0.2051 0.5115 8597TIP3 OH282364 2.270 11.455 9.617 -0.5165 0.7437 0.1782 8597TIP3 H182365 2.354 11.436 9.660 -0.4459 0.0666 -0.2336 8597TIP3 H282366 2.243 11.539 9.653 1.0790 1.7268 -0.7712 8598TIP3 OH282367 4.271 2.448 11.189 -0.9480 -0.3580 0.3469 8598TIP3 H182368 4.229 2.370 11.151 -1.6317 0.0426 0.2654 8598TIP3 H282369 4.355 2.416 11.221 -1.2878 -1.1684 0.4632 8599TIP3 OH282370 9.383 4.703 0.634 0.4507 -0.7768 -0.3918 8599TIP3 H182371 9.314 4.765 0.661 1.3358 -0.2964 0.8623 8599TIP3 H282372 9.350 4.666 0.553 0.0509 1.6321 -1.4283 8600TIP3 OH282373 3.724 3.832 12.703 0.5323 0.3461 0.1415 8600TIP3 H182374 3.775 3.794 12.776 0.8198 -1.0163 -0.7189 8600TIP3 H282375 3.776 3.810 12.625 -1.2234 -0.8555 -0.7434 8601TIP3 OH282376 2.255 0.253 1.699 -0.7462 0.0010 0.0128 8601TIP3 H182377 2.199 0.324 1.729 -1.1727 -0.0096 -0.7322 8601TIP3 H282378 2.287 0.282 1.614 2.2251 1.0154 1.3338 8602TIP3 OH282379 2.617 11.578 10.577 -0.3344 0.4915 -0.3901 8602TIP3 H182380 2.613 11.503 10.518 -2.5667 0.8928 -0.8307 8602TIP3 H282381 2.542 11.567 10.636 -0.4897 2.1510 -0.2275 8603TIP3 OH282382 9.831 3.358 3.753 -0.3393 0.2537 0.0830 8603TIP3 H182383 9.815 3.447 3.784 -2.3283 0.1148 -0.4222 8603TIP3 H282384 9.784 3.302 3.815 3.0875 -0.7807 2.0686 8604TIP3 OH282385 7.448 6.269 12.881 0.3869 -0.2116 0.0324 8604TIP3 H182386 7.481 6.335 12.820 -1.5519 -0.2229 -1.1138 8604TIP3 H282387 7.414 6.319 12.955 -1.1941 0.1579 -0.8912 8605TIP3 OH282388 2.673 1.401 9.347 0.3212 -0.0785 -0.2794 8605TIP3 H182389 2.582 1.390 9.375 0.0988 -0.6864 -1.2221 8605TIP3 H282390 2.723 1.390 9.428 -0.3226 -1.6819 -0.0634 8606TIP3 OH282391 1.546 0.464 9.406 0.9007 0.3912 -0.3973 8606TIP3 H182392 1.546 0.498 9.495 -2.0935 -0.0602 -0.0967 8606TIP3 H282393 1.573 0.538 9.351 1.6469 1.0178 0.7809 8607TIP3 OH282394 5.179 5.086 11.858 0.7497 0.2956 -0.6973 8607TIP3 H182395 5.091 5.123 11.861 -0.2876 -1.9984 -0.3415 8607TIP3 H282396 5.186 5.045 11.772 0.8355 -0.8596 -0.1694 8608TIP3 OH282397 11.176 9.213 1.758 -0.7999 0.7930 0.1337 8608TIP3 H182398 11.104 9.155 1.731 -0.4747 0.0782 0.7914 8608TIP3 H282399 11.161 9.229 1.851 -0.6370 1.4159 0.0580 8609TIP3 OH282400 2.220 1.562 12.250 0.1913 -0.1062 -0.5363 8609TIP3 H182401 2.309 1.534 12.230 0.5239 -0.5367 1.3261 8609TIP3 H282402 2.205 1.531 12.340 -1.4673 0.8425 -0.4467 8610TIP3 OH282403 2.331 7.093 0.744 -0.0500 0.0121 0.1375 8610TIP3 H182404 2.294 7.166 0.794 -1.1401 0.8040 -1.7055 8610TIP3 H282405 2.287 7.015 0.777 -0.1322 0.4026 0.9658 8611TIP3 OH282406 7.738 2.143 9.389 -0.4720 0.3595 -0.1502 8611TIP3 H182407 7.752 2.123 9.296 3.9482 -1.3028 0.6239 8611TIP3 H282408 7.765 2.234 9.398 -0.6714 0.4516 -0.4791 8612TIP3 OH282409 10.559 7.064 2.282 0.1907 -0.0684 0.1426 8612TIP3 H182410 10.494 7.125 2.317 -1.2731 -1.0922 -0.6951 8612TIP3 H282411 10.606 7.114 2.215 -0.2328 0.4572 0.2346 8613TIP3 OH282412 2.635 9.699 10.724 -0.1880 0.0650 -0.1003 8613TIP3 H182413 2.582 9.753 10.784 -1.0204 -0.9326 0.0942 8613TIP3 H282414 2.725 9.717 10.750 -0.4451 1.2634 0.0374 8614TIP3 OH282415 1.119 5.465 12.801 0.0580 -0.3777 0.1742 8614TIP3 H182416 1.076 5.379 12.794 2.2900 -1.6731 1.3441 8614TIP3 H282417 1.103 5.493 12.891 1.2489 -0.6871 0.5004 8615TIP3 OH282418 0.534 11.120 9.730 -0.5823 0.1414 0.1548 8615TIP3 H182419 0.490 11.205 9.739 -0.0042 0.4943 -0.2796 8615TIP3 H282420 0.561 11.117 9.638 -0.8093 -0.6204 0.1075 8616TIP3 OH282421 6.892 9.193 0.591 0.0643 0.3207 0.0329 8616TIP3 H182422 6.939 9.112 0.569 -4.7442 -2.0648 -3.3531 8616TIP3 H282423 6.896 9.245 0.511 -0.8782 1.2375 0.5586 8617TIP3 OH282424 4.847 2.580 11.749 -0.0720 -0.3942 -0.8375 8617TIP3 H182425 4.772 2.630 11.717 -1.0402 -1.5603 -0.4592 8617TIP3 H282426 4.891 2.550 11.669 0.1629 0.5114 -1.0608 8618TIP3 OH282427 1.548 8.076 12.331 0.1082 -0.3284 -0.2307 8618TIP3 H182428 1.469 8.116 12.296 0.0150 0.0067 0.3532 8618TIP3 H282429 1.601 8.056 12.253 -0.2133 0.1438 -0.5784 8619TIP3 OH282430 2.967 4.106 2.039 -0.5761 -0.0627 -0.3554 8619TIP3 H182431 2.875 4.131 2.047 -0.4783 0.3699 -0.5369 8619TIP3 H282432 2.966 4.021 1.995 -0.7693 1.6022 -3.8885 8620TIP3 OH282433 4.256 2.253 3.303 -0.1831 -0.3115 0.7277 8620TIP3 H182434 4.315 2.310 3.353 -0.9570 0.7736 0.4570 8620TIP3 H282435 4.300 2.168 3.301 2.0212 0.7694 -0.6110 8621TIP3 OH282436 11.455 6.543 13.516 -0.1148 -0.0261 -0.6513 8621TIP3 H182437 11.538 6.587 13.535 0.0520 -1.3516 2.2435 8621TIP3 H282438 11.479 6.453 13.495 -0.7537 -1.2198 2.9554 8622TIP3 OH282439 0.910 1.727 2.608 -0.2950 -0.1709 -0.3603 8622TIP3 H182440 0.872 1.746 2.522 1.0510 0.6749 -0.8073 8622TIP3 H282441 0.968 1.652 2.592 -1.4341 -1.1988 0.2254 8623TIP3 OH282442 3.557 2.873 0.967 -0.0427 -0.6462 -0.2152 8623TIP3 H182443 3.628 2.928 0.999 1.7697 -3.0545 0.2304 8623TIP3 H282444 3.517 2.923 0.896 0.6848 1.6823 0.9331 8624TIP3 OH282445 7.090 9.618 9.513 -0.0452 -0.3991 0.1264 8624TIP3 H182446 7.065 9.604 9.422 -0.9476 0.7360 0.1835 8624TIP3 H282447 7.173 9.665 9.508 0.0335 -0.5605 -0.1000 8625TIP3 OH282448 9.655 10.152 9.962 0.1074 0.3692 0.2932 8625TIP3 H182449 9.632 10.060 9.948 1.3272 0.3435 -2.0926 8625TIP3 H282450 9.675 10.158 10.055 -3.2351 -0.9685 1.2580 8626TIP3 OH282451 0.164 7.343 10.362 0.4128 -0.1514 -0.5364 8626TIP3 H182452 0.082 7.389 10.377 0.0711 -0.7360 -0.5819 8626TIP3 H282453 0.224 7.379 10.427 -0.2338 -0.6048 0.3360 8627TIP3 OH282454 10.719 8.160 2.208 0.1465 0.3600 -0.3550 8627TIP3 H182455 10.806 8.127 2.230 0.3977 0.0581 -1.6989 8627TIP3 H282456 10.684 8.193 2.290 1.6328 0.7103 0.1648 8628TIP3 OH282457 0.691 5.469 9.036 0.1190 -0.2283 -0.3260 8628TIP3 H182458 0.714 5.521 9.113 -1.4836 0.4268 -0.2445 8628TIP3 H282459 0.773 5.427 9.009 1.2647 1.6027 0.1642 8629TIP3 OH282460 11.184 5.910 9.417 -0.6027 0.5906 -0.3971 8629TIP3 H182461 11.264 5.955 9.443 -0.4425 -0.7831 1.7766 8629TIP3 H282462 11.139 5.892 9.500 -1.9061 -0.9124 -1.3749 8630TIP3 OH282463 7.284 0.568 11.399 -0.1813 0.1043 -0.3397 8630TIP3 H182464 7.270 0.662 11.391 0.2683 0.0881 -1.4974 8630TIP3 H282465 7.290 0.536 11.309 0.0274 -0.9809 0.0343 8631TIP3 OH282466 3.086 8.422 10.541 0.3951 -0.3328 -0.4432 8631TIP3 H182467 3.079 8.327 10.534 -1.9225 -0.3716 1.2174 8631TIP3 H282468 3.151 8.437 10.609 0.0468 -0.7573 -0.0180 8632TIP3 OH282469 8.438 10.564 10.103 0.0369 -0.4621 -0.2685 8632TIP3 H182470 8.462 10.560 10.010 0.9283 -2.4748 -0.0106 8632TIP3 H282471 8.381 10.488 10.116 0.1353 -0.3546 0.8951 8633TIP3 OH282472 7.577 7.347 11.858 0.2609 0.1916 0.2008 8633TIP3 H182473 7.544 7.343 11.769 1.0201 0.5009 -0.1001 8633TIP3 H282474 7.513 7.399 11.906 -0.5120 -0.5573 0.0137 8634TIP3 OH282475 1.606 0.856 8.924 0.3762 -0.3415 -0.5417 8634TIP3 H182476 1.511 0.854 8.939 0.2029 1.1911 -1.2575 8634TIP3 H282477 1.639 0.919 8.988 1.5576 -3.5927 2.4340 8635TIP3 OH282478 0.412 2.920 0.602 -0.6650 -0.2979 0.3476 8635TIP3 H182479 0.342 2.953 0.545 -2.9387 -2.5594 1.5843 8635TIP3 H282480 0.460 2.857 0.548 -0.4383 0.2829 -0.1297 8636TIP3 OH282481 6.987 10.423 9.211 -0.3508 -0.2991 -0.1271 8636TIP3 H182482 7.002 10.500 9.266 0.0270 -1.6736 1.8245 8636TIP3 H282483 6.913 10.378 9.252 1.9048 -3.0361 1.3346 8637TIP3 OH282484 4.443 9.976 12.678 0.0256 0.1795 0.3567 8637TIP3 H182485 4.536 9.983 12.696 0.3179 2.1516 -1.4583 8637TIP3 H282486 4.401 10.034 12.742 0.3906 1.6795 -0.7017 8638TIP3 OH282487 10.240 0.373 9.358 0.2115 0.0445 -0.2995 8638TIP3 H182488 10.204 0.358 9.270 1.3373 1.4437 -1.0518 8638TIP3 H282489 10.230 0.289 9.403 -3.5663 0.1729 -0.5397 8639TIP3 OH282490 9.291 9.105 2.918 0.4534 -0.2316 -0.0549 8639TIP3 H182491 9.323 9.016 2.901 -0.4573 -0.4443 -0.7406 8639TIP3 H282492 9.285 9.145 2.831 0.9119 0.5303 0.2553 8640TIP3 OH282493 3.201 11.001 1.276 0.1175 0.1333 -1.2270 8640TIP3 H182494 3.289 11.030 1.250 0.4650 -1.2529 -1.7066 8640TIP3 H282495 3.150 11.081 1.284 1.1524 0.8930 -2.0108 8641TIP3 OH282496 4.680 4.954 2.698 0.2150 -0.8294 0.5877 8641TIP3 H182497 4.741 4.928 2.767 -0.8383 -2.0886 1.0727 8641TIP3 H282498 4.701 4.897 2.624 0.8511 0.0167 0.0972 8642TIP3 OH282499 10.076 2.877 1.928 0.1000 0.3364 -0.3289 8642TIP3 H182500 10.101 2.793 1.968 0.7135 0.7938 0.2855 8642TIP3 H282501 10.026 2.853 1.850 -0.1240 -0.5971 0.0869 8643TIP3 OH282502 8.701 6.702 0.803 -0.0054 0.5075 -0.1246 8643TIP3 H182503 8.794 6.706 0.783 0.1078 1.6962 0.5110 8643TIP3 H282504 8.685 6.611 0.829 1.7989 1.0039 3.3836 8644TIP3 OH282505 1.939 3.842 12.702 0.3397 0.2604 -0.3432 8644TIP3 H182506 1.905 3.930 12.718 -1.5011 -0.6324 0.9609 8644TIP3 H282507 1.932 3.831 12.607 -1.3067 0.7996 -0.3111 8645TIP3 OH282508 8.151 10.760 10.798 0.4707 0.9032 0.1786 8645TIP3 H182509 8.096 10.837 10.816 -3.2644 -1.5950 0.6684 8645TIP3 H282510 8.131 10.737 10.708 -1.9201 -1.7698 1.2387 8646TIP3 OH282511 1.505 1.278 1.992 -0.1358 0.0916 -0.6942 8646TIP3 H182512 1.501 1.213 2.062 -1.7744 0.8198 -0.0638 8646TIP3 H282513 1.432 1.255 1.934 -0.9945 1.5426 -0.2513 8647TIP3 OH282514 3.029 10.965 12.268 -0.1906 -0.3560 -0.0434 8647TIP3 H182515 3.003 10.935 12.181 2.1684 -2.6761 -0.1058 8647TIP3 H282516 3.121 10.992 12.257 0.1322 -0.6233 1.6783 8648TIP3 OH282517 1.614 6.667 9.593 0.3120 -0.1379 0.1486 8648TIP3 H182518 1.659 6.583 9.582 -0.2126 -0.3353 -0.6196 8648TIP3 H282519 1.545 6.649 9.656 -2.8271 -1.6072 -3.3253 8649TIP3 OH282520 10.838 7.643 9.262 -0.5668 -0.7432 -0.0695 8649TIP3 H182521 10.816 7.709 9.196 0.6313 -0.0001 0.2423 8649TIP3 H282522 10.868 7.568 9.211 2.0636 0.4435 -0.4079 8650TIP3 OH282523 0.619 9.994 11.270 0.0108 0.0145 -0.2654 8650TIP3 H182524 0.622 10.079 11.313 0.2173 -0.0388 -0.1731 8650TIP3 H282525 0.614 10.015 11.176 3.2280 0.1933 -0.5308 8651TIP3 OH282526 3.023 7.186 9.692 0.6047 0.7034 0.4605 8651TIP3 H182527 3.034 7.132 9.614 0.7927 -0.5044 1.3018 8651TIP3 H282528 2.955 7.249 9.668 -0.0263 -0.2715 -0.3638 8652TIP3 OH282529 4.375 11.623 2.585 -0.1308 0.0044 0.1780 8652TIP3 H182530 4.360 11.671 2.503 -0.5815 -0.4410 -0.0072 8652TIP3 H282531 4.455 11.573 2.569 -1.8168 -2.4592 -1.1412 8653TIP3 OH282532 8.255 7.485 12.305 0.9820 -0.1353 0.5722 8653TIP3 H182533 8.255 7.541 12.383 -0.0280 -2.1498 2.0980 8653TIP3 H282534 8.193 7.526 12.245 -1.2279 -0.5444 2.4348 8654TIP3 OH282535 9.377 10.949 0.995 0.2554 0.3729 -0.3722 8654TIP3 H182536 9.427 10.946 1.076 0.3630 1.2156 -0.4048 8654TIP3 H282537 9.428 10.897 0.933 1.2695 1.4903 -0.4981 8655TIP3 OH282538 10.698 1.980 9.108 -0.2774 0.5990 -0.3307 8655TIP3 H182539 10.765 1.939 9.054 -0.2330 0.6460 -0.3110 8655TIP3 H282540 10.741 2.057 9.145 -0.3859 0.7125 -0.4386 8656TIP3 OH282541 4.762 8.774 2.941 -0.5530 -0.0560 0.3274 8656TIP3 H182542 4.796 8.857 2.976 1.0031 -0.6457 0.3010 8656TIP3 H282543 4.721 8.731 3.016 -1.5156 0.7910 0.3056 8657TIP3 OH282544 0.276 7.394 10.679 0.2380 -0.4348 -0.5000 8657TIP3 H182545 0.324 7.350 10.610 -0.4424 -0.0716 -1.2197 8657TIP3 H282546 0.327 7.377 10.759 0.6051 -1.5173 -0.9499 8658TIP3 OH282547 1.083 4.420 1.535 -0.8449 -0.1940 -0.1797 8658TIP3 H182548 0.988 4.407 1.537 -0.9031 0.2364 0.9613 8658TIP3 H282549 1.108 4.429 1.628 0.2487 0.1034 -0.4808 8659TIP3 OH282550 7.391 1.895 0.089 0.3832 -0.2351 -0.1865 8659TIP3 H182551 7.387 1.990 0.094 -1.3690 -0.1106 -2.5298 8659TIP3 H282552 7.374 1.866 0.179 -1.4663 1.6404 0.1401 8660TIP3 OH282553 8.788 11.319 13.011 -0.4986 -0.7707 0.2241 8660TIP3 H182554 8.762 11.376 12.939 -0.5839 -0.1363 0.7533 8660TIP3 H282555 8.832 11.245 12.968 -0.3833 -0.3133 -0.4592 8661TIP3 OH282556 9.992 0.612 10.667 -0.0673 0.0260 -0.1767 8661TIP3 H182557 9.973 0.694 10.712 -1.3793 0.4700 -1.4407 8661TIP3 H282558 9.984 0.633 10.574 3.5331 -0.6002 -0.7856 8662TIP3 OH282559 2.989 9.587 10.202 0.6271 0.0211 -0.1545 8662TIP3 H182560 2.905 9.550 10.173 1.7741 -1.1166 -2.3622 8662TIP3 H282561 2.983 9.589 10.297 -1.4753 -1.0655 -0.1925 8663TIP3 OH282562 9.966 9.438 11.909 0.2879 -0.0102 -0.0213 8663TIP3 H182563 9.974 9.350 11.875 1.2914 -0.0270 0.2433 8663TIP3 H282564 9.875 9.443 11.940 0.6396 -1.4863 1.4104 8664TIP3 OH282565 9.760 10.934 12.290 0.3351 -0.2958 0.0014 8664TIP3 H182566 9.753 11.017 12.338 0.2469 -1.7720 2.7784 8664TIP3 H282567 9.672 10.917 12.257 0.3340 0.6378 -0.5180 8665TIP3 OH282568 9.044 10.454 10.791 0.4338 -0.1226 0.1140 8665TIP3 H182569 9.034 10.513 10.715 -0.8430 -0.6702 -0.1572 8665TIP3 H282570 9.050 10.513 10.866 -1.2131 0.3840 -0.1122 8666TIP3 OH282571 7.092 8.374 0.434 0.4177 0.2671 0.1547 8666TIP3 H182572 7.149 8.343 0.363 0.3053 0.3878 0.0122 8666TIP3 H282573 7.062 8.460 0.404 -2.8619 -1.2771 -1.5317 8667TIP3 OH282574 4.218 5.458 3.425 -0.0180 0.0694 -0.3680 8667TIP3 H182575 4.215 5.406 3.505 0.5640 2.1726 1.1143 8667TIP3 H282576 4.137 5.510 3.428 0.6048 1.0729 -0.4611 8668TIP3 OH282577 3.269 0.155 11.412 0.0724 0.2366 0.3840 8668TIP3 H182578 3.322 0.108 11.476 0.4563 -1.8443 -1.3735 8668TIP3 H282579 3.278 0.106 11.331 0.7696 3.5156 -1.7425 8669TIP3 OH282580 7.630 0.201 12.647 0.2789 0.4471 -0.2868 8669TIP3 H182581 7.702 0.264 12.643 1.2334 -0.6202 -0.4002 8669TIP3 H282582 7.665 0.127 12.697 -1.0255 0.2509 0.4023 8670TIP3 OH282583 9.940 9.277 11.111 0.0104 0.1683 -0.1980 8670TIP3 H182584 9.927 9.204 11.051 -3.0970 1.1044 -0.8615 8670TIP3 H282585 9.975 9.347 11.055 0.7372 -0.0870 -0.0691 8671TIP3 OH282586 3.277 1.794 13.212 0.3270 0.3688 -0.1428 8671TIP3 H182587 3.348 1.818 13.271 1.1901 0.8568 -1.3357 8671TIP3 H282588 3.319 1.787 13.126 -0.9418 -0.0288 -0.7531 8672TIP3 OH282589 6.678 0.972 2.203 -0.0192 -0.2657 0.2517 8672TIP3 H182590 6.628 1.053 2.194 -1.1466 -1.0282 -0.6622 8672TIP3 H282591 6.760 0.989 2.157 0.3842 0.8346 1.3349 8673TIP3 OH282592 10.035 11.012 1.158 0.5017 -0.1770 0.0908 8673TIP3 H182593 9.996 10.995 1.072 0.8997 0.0736 -0.1425 8673TIP3 H282594 9.975 10.971 1.220 0.5346 -0.9045 -0.3487 8674TIP3 OH282595 9.417 10.548 0.013 0.1965 -0.0165 -0.0385 8674TIP3 H182596 9.458 10.471 -0.028 -0.5193 -0.3221 -0.1852 8674TIP3 H282597 9.361 10.512 0.081 0.5072 0.4329 0.4656 8675TIP3 OH282598 10.421 10.365 12.247 0.4003 0.3562 0.1623 8675TIP3 H182599 10.500 10.314 12.228 0.7348 -0.0218 2.3744 8675TIP3 H282600 10.434 10.446 12.198 1.4768 -0.2662 -0.6567 8676TIP3 OH282601 7.882 8.743 13.105 0.1243 0.7826 -0.3285 8676TIP3 H182602 7.790 8.724 13.086 -0.6120 2.3591 1.3095 8676TIP3 H282603 7.927 8.659 13.095 -1.8901 -0.5419 0.9989 8677TIP3 OH282604 6.533 0.422 4.301 -0.0738 -0.2459 -0.0646 8677TIP3 H182605 6.497 0.507 4.276 0.7370 0.0961 -0.1028 8677TIP3 H282606 6.627 0.435 4.301 0.1198 -1.4078 -1.0501 8678TIP3 OH282607 11.367 5.987 12.318 -0.7587 0.0957 0.1385 8678TIP3 H182608 11.284 6.034 12.324 -1.0151 0.0922 -2.3843 8678TIP3 H282609 11.421 6.041 12.260 -0.0203 -1.2855 -0.5021 8679TIP3 OH282610 4.105 5.721 9.135 0.3225 -0.6553 0.1255 8679TIP3 H182611 4.177 5.658 9.132 1.1669 0.2953 -0.2570 8679TIP3 H282612 4.053 5.702 9.057 1.4793 0.1345 -0.8769 8680TIP3 OH282613 1.171 9.521 0.439 0.7031 -0.8003 -0.3077 8680TIP3 H182614 1.179 9.539 0.533 0.7885 -0.3325 -0.4024 8680TIP3 H282615 1.077 9.519 0.423 0.6928 -0.4272 -0.2968 8681TIP3 OH282616 8.934 3.180 9.047 -0.2045 0.1812 -0.4831 8681TIP3 H182617 8.956 3.222 8.964 0.3215 -0.1187 -0.5011 8681TIP3 H282618 8.997 3.216 9.109 1.3024 -1.7059 -0.8196 8682TIP3 OH282619 11.365 11.574 12.950 0.0287 -0.3560 -0.4112 8682TIP3 H182620 11.423 11.540 12.881 1.0119 1.6825 -0.6675 8682TIP3 H282621 11.396 11.663 12.965 -0.5223 -0.5510 2.3106 8683TIP3 OH282622 10.231 2.326 9.731 -0.3434 0.0209 -0.0219 8683TIP3 H182623 10.194 2.306 9.645 -0.8079 -1.1205 0.4344 8683TIP3 H282624 10.180 2.273 9.793 0.8228 -0.1540 0.8221 8684TIP3 OH282625 3.480 11.022 0.602 0.5431 -0.3480 -0.2345 8684TIP3 H182626 3.575 11.022 0.612 0.4129 1.5314 1.9298 8684TIP3 H282627 3.449 10.969 0.675 -0.1066 1.4269 0.8331 8685TIP3 OH282628 4.676 7.683 9.632 0.0911 -0.0852 -0.6434 8685TIP3 H182629 4.711 7.693 9.720 2.6914 0.0818 -1.5966 8685TIP3 H282630 4.638 7.595 9.631 0.7163 -0.3873 0.4369 8686TIP3 OH282631 10.780 5.213 11.514 -0.3844 -0.6018 0.1128 8686TIP3 H182632 10.861 5.163 11.530 0.2106 -0.1078 -1.2178 8686TIP3 H282633 10.749 5.182 11.429 -0.3813 0.7886 -0.4164 8687TIP3 OH282634 3.922 2.958 9.590 -0.2894 0.3033 0.1604 8687TIP3 H182635 3.830 2.967 9.616 -0.1504 0.9397 0.4629 8687TIP3 H282636 3.947 2.871 9.620 -0.5930 0.4110 0.7427 8688TIP3 OH282637 3.802 0.076 12.194 0.1559 -0.1064 -0.3022 8688TIP3 H182638 3.855 -0.003 12.185 -0.4602 -0.5822 0.1544 8688TIP3 H282639 3.720 0.046 12.233 0.0743 0.8294 0.2762 8689TIP3 OH282640 5.096 2.055 8.692 -0.5364 -0.0221 -0.0232 8689TIP3 H182641 5.188 2.078 8.702 -0.4839 -0.8998 2.0163 8689TIP3 H282642 5.055 2.133 8.654 1.1380 0.1023 -1.7070 8690TIP3 OH282643 3.870 2.132 0.956 -0.6262 0.2081 -0.2665 8690TIP3 H182644 3.797 2.143 0.894 -0.1133 0.6038 -0.8072 8690TIP3 H282645 3.875 2.038 0.970 -0.7505 0.1149 -0.8217 8691TIP3 OH282646 9.923 0.958 1.877 0.4594 0.1998 -0.8821 8691TIP3 H182647 9.884 1.011 1.807 -0.1128 1.2231 0.1801 8691TIP3 H282648 9.996 0.913 1.834 -0.9078 -0.5789 -2.5557 8692TIP3 OH282649 2.186 1.147 9.553 -0.2681 0.0473 0.2628 8692TIP3 H182650 2.171 1.240 9.572 -1.7270 -0.2484 0.7046 8692TIP3 H282651 2.248 1.147 9.480 0.3504 1.3445 0.7611 8693TIP3 OH282652 8.624 9.801 9.636 0.7767 -0.5431 0.3228 8693TIP3 H182653 8.539 9.822 9.597 0.0764 -1.2828 1.3860 8693TIP3 H282654 8.631 9.706 9.627 1.4943 -0.4818 0.2348 8694TIP3 OH282655 4.262 2.682 11.912 0.2916 0.0338 0.0475 8694TIP3 H182656 4.172 2.705 11.890 0.6283 0.0404 -1.4723 8694TIP3 H282657 4.288 2.619 11.845 1.4679 0.1616 0.3518 8695TIP3 OH282658 8.113 0.987 9.201 0.1661 -0.3006 0.0857 8695TIP3 H182659 8.166 1.066 9.213 -1.1808 0.4978 1.1580 8695TIP3 H282660 8.046 0.993 9.270 2.7162 -4.7869 3.5165 8696TIP3 OH282661 11.204 6.452 9.979 0.2967 -0.2632 0.3609 8696TIP3 H182662 11.122 6.484 9.942 0.9364 -0.2561 -1.0805 8696TIP3 H282663 11.216 6.503 10.059 0.5071 2.0411 -1.0560 8697TIP3 OH282664 0.247 0.479 2.404 0.0748 -0.2748 -0.1894 8697TIP3 H182665 0.301 0.513 2.332 -0.6888 -0.3172 -0.7936 8697TIP3 H282666 0.260 0.542 2.475 -1.1854 1.2440 -1.2270 8698TIP3 OH282667 10.964 10.549 11.559 -0.7360 -0.0103 -0.1197 8698TIP3 H182668 10.903 10.573 11.490 1.3917 0.4653 -1.9555 8698TIP3 H282669 10.971 10.628 11.613 -0.7098 0.4163 -0.7333 8699TIP3 OH282670 4.428 11.091 12.836 -0.1285 0.7490 0.1649 8699TIP3 H182671 4.380 11.046 12.767 2.3574 -1.0363 -0.5579 8699TIP3 H282672 4.426 11.183 12.811 -0.4118 0.3082 -1.5686 8700TIP3 OH282673 11.604 9.176 11.258 -0.4243 0.1861 0.0953 8700TIP3 H182674 11.585 9.187 11.165 -0.3493 -0.6779 -0.0382 8700TIP3 H282675 11.667 9.104 11.261 0.9246 1.3389 0.7055 8701TIP3 OH282676 10.155 7.334 12.554 -0.0871 -0.4602 -0.6294 8701TIP3 H182677 10.223 7.283 12.598 1.0309 0.2526 -1.4795 8701TIP3 H282678 10.180 7.332 12.461 -0.9930 0.1704 -0.9010 8702TIP3 OH282679 2.209 3.739 0.811 0.3248 -0.1516 -0.0230 8702TIP3 H182680 2.225 3.701 0.725 -1.1258 -4.4262 1.3242 8702TIP3 H282681 2.114 3.756 0.812 0.4234 0.3690 0.5345 8703TIP3 OH282682 1.072 9.106 13.153 0.6728 0.3957 -0.0320 8703TIP3 H182683 1.103 9.015 13.162 1.0475 0.4870 -0.3819 8703TIP3 H282684 1.079 9.142 13.242 1.6709 0.4418 -0.1237 8704TIP3 OH282685 8.495 9.864 1.236 0.7193 -0.0793 0.6541 8704TIP3 H182686 8.482 9.954 1.269 -0.7001 -0.3745 0.9669 8704TIP3 H282687 8.519 9.876 1.145 -1.4543 0.6202 0.0945 8705TIP3 OH282688 4.809 11.313 8.949 -0.0153 -0.2333 -0.4032 8705TIP3 H182689 4.769 11.281 9.030 -1.4797 2.1562 -0.1025 8705TIP3 H282690 4.893 11.268 8.945 -0.0033 -0.6114 2.3092 8706TIP3 OH282691 0.575 8.864 4.210 0.4264 0.1869 -0.4046 8706TIP3 H182692 0.596 8.919 4.285 -1.0861 1.2343 -0.7075 8706TIP3 H282693 0.594 8.775 4.239 -0.2907 0.5541 1.3010 8707TIP3 OH282694 9.916 4.851 9.330 0.5769 0.1514 0.0573 8707TIP3 H182695 9.914 4.756 9.336 -0.2055 0.1613 0.0903 8707TIP3 H282696 9.927 4.869 9.236 -0.1379 0.0231 -0.0588 8708TIP3 OH282697 1.774 2.707 12.253 -0.1186 -0.4547 -0.0265 8708TIP3 H182698 1.792 2.723 12.161 0.1422 -0.9331 -0.0643 8708TIP3 H282699 1.690 2.662 12.255 -0.6007 0.4193 0.0444 8709TIP3 OH282700 4.648 10.394 0.890 -0.1844 -0.2219 0.1236 8709TIP3 H182701 4.654 10.391 0.985 2.2427 -0.0923 0.0218 8709TIP3 H282702 4.627 10.304 0.864 -1.4260 -0.1418 0.7742 8710TIP3 OH282703 3.728 0.621 10.840 -0.1399 -0.3727 0.2379 8710TIP3 H182704 3.710 0.714 10.857 0.2503 -0.3236 0.4055 8710TIP3 H282705 3.645 0.586 10.808 -0.4847 -0.1317 0.8553 8711TIP3 OH282706 5.767 6.243 10.311 -0.3722 -0.4399 0.0157 8711TIP3 H182707 5.730 6.298 10.241 2.1645 0.9181 -0.3860 8711TIP3 H282708 5.744 6.289 10.392 -1.0360 -0.5483 -0.1109 8712TIP3 OH282709 11.472 1.627 0.863 0.1056 0.3177 -0.1466 8712TIP3 H182710 11.467 1.592 0.952 -0.6817 2.7179 0.8420 8712TIP3 H282711 11.536 1.698 0.869 -0.5217 1.0149 -1.3020 8713TIP3 OH282712 11.452 5.214 2.847 -1.1177 0.3697 0.2792 8713TIP3 H182713 11.501 5.239 2.769 0.2343 0.8903 1.2463 8713TIP3 H282714 11.365 5.190 2.815 -0.3075 -0.3486 -1.4668 8714TIP3 OH282715 0.746 6.932 10.258 0.4192 0.2236 0.0744 8714TIP3 H182716 0.799 7.008 10.234 1.0643 -0.3824 -0.4340 8714TIP3 H282717 0.686 6.920 10.184 -0.7822 1.1856 0.8415 8715TIP3 OH282718 2.528 0.413 10.509 0.0025 -0.5679 0.0482 8715TIP3 H182719 2.610 0.461 10.502 -0.1376 0.2228 2.6400 8715TIP3 H282720 2.554 0.324 10.533 0.1235 -0.5231 0.0823 8716TIP3 OH282721 5.717 11.287 12.687 -0.3870 0.2338 0.2403 8716TIP3 H182722 5.739 11.299 12.780 -0.5690 -1.0064 0.4588 8716TIP3 H282723 5.663 11.208 12.686 1.1714 -0.8604 -1.1424 8717TIP3 OH282724 4.462 3.361 10.960 0.3144 -0.2738 0.2909 8717TIP3 H182725 4.517 3.286 10.984 0.2111 -0.6167 -0.5091 8717TIP3 H282726 4.386 3.322 10.916 0.0718 0.2785 0.2119 8718TIP3 OH282727 1.939 0.320 8.686 -0.1438 -0.2464 0.1924 8718TIP3 H182728 1.905 0.232 8.703 -0.7478 -0.2334 -0.8991 8718TIP3 H282729 2.034 0.307 8.678 -0.3906 -1.1537 -1.9139 8719TIP3 OH282730 2.439 2.300 12.174 0.5540 0.4182 0.0634 8719TIP3 H182731 2.477 2.387 12.184 -0.6300 1.0285 -0.5732 8719TIP3 H282732 2.483 2.247 12.241 0.3242 1.8148 1.3826 8720TIP3 OH282733 5.606 5.002 0.504 -0.1136 0.1197 0.2993 8720TIP3 H182734 5.602 4.933 0.438 -1.8805 -0.1681 0.6478 8720TIP3 H282735 5.516 5.007 0.538 0.5105 1.0050 1.9045 8721TIP3 OH282736 3.132 8.530 11.370 -0.0946 -0.1381 -0.0013 8721TIP3 H182737 3.131 8.445 11.327 1.0974 0.3142 -0.9517 8721TIP3 H282738 3.163 8.512 11.458 -0.2145 -0.7311 -0.0762 8722TIP3 OH282739 4.663 5.943 10.771 0.1779 0.3659 0.1260 8722TIP3 H182740 4.575 5.909 10.785 0.2686 -0.6757 -1.5935 8722TIP3 H282741 4.689 5.909 10.685 2.4732 0.1843 0.8287 8723TIP3 OH282742 0.426 0.982 3.500 -0.0649 0.1493 -0.3808 8723TIP3 H182743 0.510 1.009 3.464 0.2432 0.6870 0.6938 8723TIP3 H282744 0.449 0.925 3.574 -0.6591 -0.2880 -0.5228 8724TIP3 OH282745 2.484 3.847 10.213 -0.5039 -0.0121 -0.2920 8724TIP3 H182746 2.564 3.808 10.177 -0.6363 -1.5249 0.9265 8724TIP3 H282747 2.511 3.934 10.243 0.5311 -0.2434 -0.5036 8725TIP3 OH282748 8.164 1.269 1.618 -0.0895 0.3833 -0.2007 8725TIP3 H182749 8.175 1.340 1.555 0.7421 1.4843 1.1378 8725TIP3 H282750 8.240 1.212 1.602 0.2583 0.7949 -0.0255 8726TIP3 OH282751 5.365 3.978 11.083 0.0904 -0.2922 0.1399 8726TIP3 H182752 5.290 4.020 11.041 -0.9398 0.1687 2.2918 8726TIP3 H282753 5.333 3.955 11.170 1.9150 -1.7809 0.4737 8727TIP3 OH282754 8.339 3.020 13.355 0.3918 0.3132 0.0950 8727TIP3 H182755 8.377 2.974 13.279 1.2065 1.0899 0.0263 8727TIP3 H282756 8.250 2.984 13.361 0.3882 0.0574 -1.0843 8728TIP3 OH282757 9.427 5.469 8.456 -0.0440 -0.1714 -0.2567 8728TIP3 H182758 9.419 5.435 8.545 1.3784 1.2572 0.4626 8728TIP3 H282759 9.361 5.538 8.451 -0.3228 -0.4436 -0.4384 8729TIP3 OH282760 3.638 11.116 3.393 0.5080 -0.2943 -0.8543 8729TIP3 H182761 3.573 11.138 3.460 1.7504 1.9336 -0.2529 8729TIP3 H282762 3.664 11.026 3.413 -2.0459 -1.1136 -0.8775 8730TIP3 OH282763 4.767 1.739 9.566 -0.1320 -0.0953 -0.2827 8730TIP3 H182764 4.770 1.776 9.478 2.6209 0.9215 0.1681 8730TIP3 H282765 4.679 1.761 9.598 -0.9948 -0.0325 -2.5372 8731TIP3 OH282766 9.222 1.292 12.699 -0.0192 -0.4156 0.2085 8731TIP3 H182767 9.159 1.292 12.627 -0.7820 -2.4993 0.8275 8731TIP3 H282768 9.193 1.363 12.757 -0.0717 0.5106 -0.9111 8732TIP3 OH282769 4.954 6.514 2.685 -0.0519 -0.1535 -0.6162 8732TIP3 H182770 4.906 6.596 2.675 -1.6335 -1.2464 -2.3151 8732TIP3 H282771 4.910 6.452 2.628 1.8712 -1.8954 -0.3299 8733TIP3 OH282772 0.672 6.280 9.701 -0.6185 0.3869 0.2190 8733TIP3 H182773 0.679 6.211 9.767 -1.0978 -0.4414 -0.5635 8733TIP3 H282774 0.731 6.349 9.731 -0.2932 -0.2720 1.1320 8734TIP3 OH282775 8.095 7.250 0.885 0.1894 -0.0716 0.8096 8734TIP3 H182776 8.095 7.313 0.813 -2.4637 -0.8571 -0.0336 8734TIP3 H282777 8.011 7.263 0.928 0.3659 -1.7618 1.7635 8735TIP3 OH282778 10.427 3.126 11.091 0.2308 0.1024 -0.3645 8735TIP3 H182779 10.374 3.192 11.046 -1.6300 -1.5776 -0.7522 8735TIP3 H282780 10.480 3.176 11.153 -1.0134 1.9695 -0.7347 8736TIP3 OH282781 0.284 0.447 11.369 0.8102 0.1423 -0.7445 8736TIP3 H182782 0.191 0.442 11.391 0.8918 0.3792 -0.3474 8736TIP3 H282783 0.326 0.483 11.447 1.0896 1.0594 -1.3013 8737TIP3 OH282784 1.998 3.059 10.299 0.1156 1.0052 -0.1080 8737TIP3 H182785 1.928 3.117 10.270 -1.4686 -1.1119 -0.7575 8737TIP3 H282786 2.033 3.021 10.219 0.5653 0.4352 0.3456 8738TIP3 OH282787 5.960 7.615 10.278 0.0222 -0.0613 0.0814 8738TIP3 H182788 5.947 7.655 10.363 1.3319 0.7688 -0.0753 8738TIP3 H282789 6.051 7.587 10.278 -0.5069 -1.9103 -0.3039 8739TIP3 OH282790 10.540 8.529 9.295 -0.3373 1.0168 0.0277 8739TIP3 H182791 10.556 8.544 9.202 -1.5793 -0.4510 -0.4687 8739TIP3 H282792 10.572 8.441 9.312 -0.6450 1.0491 0.8548 8740TIP3 OH282793 4.725 10.257 1.837 -0.4771 -0.6674 -0.3283 8740TIP3 H182794 4.691 10.176 1.797 1.4319 -0.9997 -1.3838 8740TIP3 H282795 4.801 10.279 1.784 0.3526 0.5919 1.3309 8741TIP3 OH282796 5.317 10.924 9.768 0.6612 -0.1630 -0.2005 8741TIP3 H182797 5.384 10.872 9.811 0.1478 0.1950 1.0765 8741TIP3 H282798 5.240 10.916 9.824 0.3786 1.4256 -0.2973 8742TIP3 OH282799 8.883 6.130 2.866 -0.9629 -0.5502 -0.0924 8742TIP3 H182800 8.928 6.046 2.860 -0.1092 -0.2031 1.1681 8742TIP3 H282801 8.793 6.107 2.892 -0.3736 -1.0241 1.6609 8743TIP3 OH282802 7.251 4.664 1.068 0.0704 0.2783 -0.0647 8743TIP3 H182803 7.325 4.695 1.121 -1.0434 0.7866 1.2372 8743TIP3 H282804 7.272 4.692 0.979 0.9199 1.4017 0.4660 8744TIP3 OH282805 0.790 3.345 12.023 -0.6122 -0.0808 -0.1503 8744TIP3 H182806 0.870 3.295 12.040 -0.7120 -0.1123 0.2441 8744TIP3 H282807 0.728 3.312 12.088 -0.6389 0.6562 0.2068 8745TIP3 OH282808 2.530 10.125 13.547 0.5706 -0.1353 0.0215 8745TIP3 H182809 2.473 10.048 13.547 0.4820 -0.0840 0.9301 8745TIP3 H282810 2.513 10.168 13.463 -0.3306 -0.4058 0.0581 8746TIP3 OH282811 2.198 3.107 9.829 -0.3700 0.1391 0.5377 8746TIP3 H182812 2.217 3.198 9.809 0.5262 -0.4104 -1.3969 8746TIP3 H282813 2.284 3.063 9.828 -0.9658 -1.1285 -1.1507 8747TIP3 OH282814 5.515 6.156 8.752 0.1816 -0.2840 0.0095 8747TIP3 H182815 5.484 6.242 8.727 -1.3263 -0.9476 -0.5312 8747TIP3 H282816 5.603 6.171 8.787 -0.2876 1.5351 0.5155 8748TIP3 OH282817 6.238 0.618 10.574 -0.7984 -0.3029 0.0552 8748TIP3 H182818 6.328 0.643 10.553 -1.4059 -0.2291 -2.8171 8748TIP3 H282819 6.191 0.626 10.492 -3.2864 -1.1288 1.3026 8749TIP3 OH282820 5.964 1.537 10.924 -0.1908 0.2851 -0.2654 8749TIP3 H182821 5.980 1.601 10.993 0.8187 -1.5600 1.3211 8749TIP3 H282822 6.052 1.509 10.896 -0.6018 -0.0128 -1.3223 8750TIP3 OH282823 10.063 1.765 10.554 -0.3907 -0.0868 -0.1509 8750TIP3 H182824 10.068 1.848 10.601 0.1837 -1.3725 2.2371 8750TIP3 H282825 9.998 1.714 10.602 0.7747 -1.7433 -0.2239 8751TIP3 OH282826 8.424 10.422 1.430 -0.0398 -0.6732 0.2416 8751TIP3 H182827 8.517 10.426 1.455 0.0005 -0.1022 0.0211 8751TIP3 H282828 8.416 10.489 1.361 -0.6155 -0.7211 0.2651 8752TIP3 OH282829 6.789 9.183 2.391 -0.0356 -0.4266 -0.0565 8752TIP3 H182830 6.782 9.091 2.417 -0.9604 -0.6881 -1.1279 8752TIP3 H282831 6.698 9.211 2.378 0.3175 -0.1169 -2.2105 8753TIP3 OH282832 10.665 11.541 10.713 0.2620 -0.1849 0.4360 8753TIP3 H182833 10.587 11.518 10.763 0.6748 -1.3033 0.5947 8753TIP3 H282834 10.716 11.460 10.709 -0.2403 -0.5019 -2.7018 8754TIP3 OH282835 10.116 8.875 9.955 0.0435 -0.7927 -0.3671 8754TIP3 H182836 10.063 8.831 10.022 -0.8037 1.7570 0.7604 8754TIP3 H282837 10.201 8.890 9.997 -0.7375 1.5146 0.5531 8755TIP3 OH282838 2.587 8.075 9.874 -0.4414 0.4240 0.3482 8755TIP3 H182839 2.554 8.073 9.964 -0.8695 -2.1902 0.2094 8755TIP3 H282840 2.670 8.122 9.880 -0.3667 0.1347 2.1575 8756TIP3 OH282841 3.498 4.553 1.344 -0.1935 0.1302 0.0253 8756TIP3 H182842 3.567 4.599 1.296 1.3162 0.1123 2.0529 8756TIP3 H282843 3.506 4.584 1.434 -0.4866 -2.5192 1.0616 8757TIP3 OH282844 5.125 10.261 12.271 -0.8625 -0.0709 0.0718 8757TIP3 H182845 5.138 10.354 12.293 -0.4786 -0.0731 -0.1326 8757TIP3 H282846 5.111 10.260 12.177 -1.1410 -0.1938 0.1145 8758TIP3 OH282847 11.349 10.428 10.059 -0.1477 -0.1290 -0.4317 8758TIP3 H182848 11.371 10.476 9.979 1.5892 -0.6688 -0.3227 8758TIP3 H282849 11.374 10.486 10.130 -0.3231 -0.2245 -0.2920 8759TIP3 OH282850 4.943 10.994 9.616 0.3127 -0.6924 -0.3802 8759TIP3 H182851 4.872 10.932 9.633 2.0401 -2.2612 1.8611 8759TIP3 H282852 4.966 11.029 9.703 2.9131 -1.0739 -0.8100 8760TIP3 OH282853 2.758 2.899 3.160 -0.2469 -0.3038 -0.3327 8760TIP3 H182854 2.765 2.978 3.213 -1.0943 -0.8870 0.6914 8760TIP3 H282855 2.841 2.893 3.114 0.4905 0.2611 0.8791 8761TIP3 OH282856 1.582 10.416 10.879 0.6104 -0.1390 -0.2339 8761TIP3 H182857 1.656 10.369 10.840 1.5050 0.8464 0.2291 8761TIP3 H282858 1.510 10.353 10.876 0.6210 -0.1553 -3.3827 8762TIP3 OH282859 3.101 3.762 12.125 -0.4823 0.2541 0.5370 8762TIP3 H182860 3.168 3.822 12.092 -0.4131 0.2815 0.7246 8762TIP3 H282861 3.047 3.741 12.049 -0.5640 0.6312 0.4893 8763TIP3 OH282862 7.623 7.442 13.374 0.4202 0.0705 0.1408 8763TIP3 H182863 7.704 7.484 13.344 -0.1143 1.9384 1.1484 8763TIP3 H282864 7.564 7.514 13.393 -0.6828 -1.1479 1.6688 8764TIP3 OH282865 3.373 1.147 0.174 0.3937 -0.3245 -0.2684 8764TIP3 H182866 3.466 1.129 0.185 -0.2685 -2.8164 2.3841 8764TIP3 H282867 3.367 1.243 0.179 2.9870 0.1782 -3.3049 8765TIP3 OH282868 10.884 10.057 0.921 0.7683 -0.5175 -0.5712 8765TIP3 H182869 10.808 10.028 0.972 1.2309 0.2372 0.6070 8765TIP3 H282870 10.879 10.007 0.840 -0.7469 -0.7913 -0.3433 8766TIP3 OH282871 10.294 1.154 9.016 0.0832 -0.0708 -0.2941 8766TIP3 H182872 10.234 1.114 9.079 -0.1918 0.7256 -0.0482 8766TIP3 H282873 10.244 1.158 8.934 -0.5570 1.4316 0.1316 8767TIP3 OH282874 8.470 0.845 2.886 -0.0251 0.0266 0.0686 8767TIP3 H182875 8.386 0.881 2.915 0.4556 3.2227 -1.9738 8767TIP3 H282876 8.536 0.903 2.923 1.0001 -0.1424 -1.4001 8768TIP3 OH282877 4.928 2.236 10.058 -0.1498 -0.2936 0.0222 8768TIP3 H182878 5.019 2.226 10.029 0.5542 -0.4887 2.1783 8768TIP3 H282879 4.913 2.331 10.059 -0.3781 -0.2813 -1.3783 8769TIP3 OH282880 1.736 3.962 9.137 -0.5241 0.6494 0.4561 8769TIP3 H182881 1.827 3.974 9.112 -0.5247 0.6299 0.4446 8769TIP3 H282882 1.736 3.885 9.194 -0.6394 0.1642 -0.1785 8770TIP3 OH282883 2.021 3.800 10.376 -0.0584 -0.1335 -0.4481 8770TIP3 H182884 1.998 3.792 10.469 -1.3329 -0.5854 -0.7873 8770TIP3 H282885 1.946 3.763 10.329 0.6842 -0.1561 -1.6593 8771TIP3 OH282886 2.307 4.083 8.910 0.1296 0.1187 0.7240 8771TIP3 H182887 2.369 4.146 8.874 -1.1509 0.8012 -0.3987 8771TIP3 H282888 2.230 4.135 8.931 -1.0423 -1.0857 -0.4132 8772TIP3 OH282889 3.633 2.740 1.845 0.0412 -0.4501 0.0333 8772TIP3 H182890 3.711 2.693 1.815 0.9969 -0.1505 1.8956 8772TIP3 H282891 3.610 2.699 1.928 0.1022 1.4452 1.0423 8773TIP3 OH282892 2.321 0.672 0.617 0.6042 -0.0661 0.9828 8773TIP3 H182893 2.239 0.690 0.570 0.3005 -0.7152 1.2560 8773TIP3 H282894 2.370 0.754 0.611 0.8144 -0.2813 -0.9582 8774TIP3 OH282895 9.639 5.178 9.491 0.5900 -0.2215 0.1968 8774TIP3 H182896 9.678 5.097 9.460 -1.2615 -1.2555 0.3976 8774TIP3 H282897 9.559 5.188 9.438 0.8475 1.5559 0.0798 8775TIP3 OH282898 5.570 8.085 10.941 -0.0304 -0.2273 0.1631 8775TIP3 H182899 5.619 8.157 10.982 -0.9486 -0.0313 0.9563 8775TIP3 H282900 5.577 8.103 10.847 -0.3128 0.9654 0.3452 8776TIP3 OH282901 9.232 7.701 2.741 0.5232 -0.2965 0.1536 8776TIP3 H182902 9.227 7.682 2.647 0.5252 -0.2244 0.1392 8776TIP3 H282903 9.266 7.790 2.746 1.2285 -0.5560 0.2355 8777TIP3 OH282904 10.613 0.522 8.149 0.5968 -0.1951 0.2315 8777TIP3 H182905 10.579 0.611 8.136 -0.8047 -0.6208 0.7408 8777TIP3 H282906 10.546 0.479 8.203 -0.1897 -2.4131 -2.2727 8778TIP3 OH282907 0.064 9.989 10.966 -1.0367 -0.0754 0.0202 8778TIP3 H182908 -0.021 9.949 10.985 -0.0938 -2.0139 0.4104 8778TIP3 H282909 0.055 10.024 10.877 -3.3255 3.0099 1.2729 8779TIP3 OH282910 0.081 10.393 10.385 -0.0016 0.7182 0.4440 8779TIP3 H182911 0.022 10.318 10.380 -0.8350 1.4006 -0.1372 8779TIP3 H282912 0.038 10.454 10.445 0.2113 1.1406 0.1720 8780TIP3 OH282913 0.654 2.295 2.013 0.0730 0.6366 0.6687 8780TIP3 H182914 0.672 2.241 1.936 -1.7649 0.4550 0.3114 8780TIP3 H282915 0.723 2.272 2.075 0.9044 -0.0928 -0.4781 8781TIP3 OH282916 3.995 4.007 11.913 -0.4316 -0.5777 -0.3759 8781TIP3 H182917 4.060 3.990 11.980 0.3738 -0.0889 -1.0169 8781TIP3 H282918 4.035 3.975 11.832 0.1444 2.0504 -1.2305 8782TIP3 OH282919 2.998 1.933 11.813 -0.3087 0.7087 -0.6067 8782TIP3 H182920 2.977 2.026 11.829 -0.1474 0.6590 -0.0949 8782TIP3 H282921 2.997 1.893 11.899 1.5145 0.6121 -0.5948 8783TIP3 OH282922 4.147 4.549 10.392 0.5351 0.0638 -0.1568 8783TIP3 H182923 4.191 4.474 10.352 0.1841 0.0047 -0.4514 8783TIP3 H282924 4.074 4.567 10.332 1.4337 1.5352 -0.8689 8784TIP3 OH282925 0.130 10.860 2.675 0.4192 0.0343 -0.1684 8784TIP3 H182926 0.091 10.798 2.738 0.1848 0.4946 0.1414 8784TIP3 H282927 0.148 10.938 2.726 1.1540 0.0651 -0.4595 8785TIP3 OH282928 0.634 11.389 3.437 0.9269 -0.4512 -0.1571 8785TIP3 H182929 0.611 11.342 3.517 -1.0473 -0.5840 -0.7558 8785TIP3 H282930 0.580 11.349 3.369 -0.4737 2.3049 -0.7983 8786TIP3 OH282931 0.421 8.334 9.154 -0.0587 -0.6094 0.1536 8786TIP3 H182932 0.447 8.400 9.218 0.0573 0.7958 -1.2494 8786TIP3 H282933 0.492 8.271 9.153 0.8215 0.3486 0.1056 8787TIP3 OH282934 5.885 3.008 13.463 -0.5487 0.0882 0.7412 8787TIP3 H182935 5.802 3.012 13.509 -0.7226 -0.1158 0.4441 8787TIP3 H282936 5.951 3.024 13.531 -0.8522 0.8479 0.8699 8788TIP3 OH282937 1.651 6.635 9.941 0.1181 -0.4815 -0.0823 8788TIP3 H182938 1.639 6.540 9.944 -0.0892 -0.5651 -2.3460 8788TIP3 H282939 1.597 6.664 9.867 0.8709 1.2913 0.0219 8789TIP3 OH282940 4.901 0.277 0.259 0.6998 -0.1751 0.1823 8789TIP3 H182941 4.969 0.343 0.245 -0.9284 1.2365 -1.6180 8789TIP3 H282942 4.836 0.321 0.313 0.0052 -0.5816 -0.3053 8790TIP3 OH282943 7.256 9.187 3.098 -0.2335 -0.7871 0.2076 8790TIP3 H182944 7.296 9.197 3.011 -1.6505 1.0442 -0.2945 8790TIP3 H282945 7.326 9.211 3.159 0.6937 -1.8255 -0.4117 8791TIP3 OH282946 8.673 7.533 11.003 -0.4189 -0.2930 -0.0053 8791TIP3 H182947 8.603 7.596 11.021 -1.1545 -1.1378 0.1782 8791TIP3 H282948 8.730 7.578 10.941 -1.5262 0.1640 -0.7309 8792TIP3 OH282949 10.586 0.576 1.089 0.3173 0.5447 -0.8026 8792TIP3 H182950 10.624 0.656 1.054 1.1437 0.9376 0.9120 8792TIP3 H282951 10.553 0.530 1.012 0.0654 2.3845 -1.8471 8793TIP3 OH282952 0.671 11.163 10.460 0.4229 -0.6704 -0.0694 8793TIP3 H182953 0.762 11.154 10.431 0.5153 0.8638 -0.3285 8793TIP3 H282954 0.644 11.074 10.483 2.1256 -1.0734 0.4487 8794TIP3 OH282955 6.503 7.438 9.700 0.0013 -0.1262 -0.5677 8794TIP3 H182956 6.560 7.511 9.677 -0.3928 0.1497 -0.6865 8794TIP3 H282957 6.417 7.462 9.664 0.1868 -1.2962 -1.8377 8795TIP3 OH282958 0.744 1.781 12.729 -0.2779 0.1153 0.5985 8795TIP3 H182959 0.749 1.782 12.825 -0.9162 -0.8073 0.6525 8795TIP3 H282960 0.832 1.755 12.701 0.0272 0.7806 0.9084 8796TIP3 OH282961 0.690 1.033 3.405 -0.0124 0.1444 -0.0583 8796TIP3 H182962 0.728 0.954 3.444 -2.6106 -1.3687 -0.3800 8796TIP3 H282963 0.677 1.010 3.313 -1.0274 0.8483 -0.0999 8797TIP3 OH282964 5.270 10.332 9.520 0.1914 0.1262 -0.2472 8797TIP3 H182965 5.258 10.400 9.454 1.0902 0.3832 -0.1520 8797TIP3 H282966 5.271 10.379 9.603 1.0165 0.0228 -0.1955 8798TIP3 OH282967 3.173 0.889 9.336 -0.1629 -0.3696 0.3514 8798TIP3 H182968 3.265 0.882 9.311 0.0479 2.3902 0.0971 8798TIP3 H282969 3.125 0.882 9.253 -0.1045 -0.6030 0.3367 8799TIP3 OH282970 4.648 10.744 12.553 0.5479 0.2353 0.1913 8799TIP3 H182971 4.647 10.656 12.593 -0.1842 -0.0319 -0.3958 8799TIP3 H282972 4.682 10.730 12.465 -2.8845 -0.0984 -1.2429 8800TIP3 OH282973 1.440 1.551 8.452 0.1917 0.3515 -0.0035 8800TIP3 H182974 1.514 1.570 8.509 -0.1085 0.1545 0.4575 8800TIP3 H282975 1.431 1.456 8.455 0.9840 0.2005 -1.4106 8801TIP3 OH282976 0.504 1.056 1.003 -0.5220 0.2957 -0.0290 8801TIP3 H182977 0.593 1.040 1.033 0.0187 0.8691 -1.2406 8801TIP3 H282978 0.449 1.005 1.062 0.2409 3.0191 3.3571 8802TIP3 OH282979 5.920 0.189 3.218 -0.0424 -0.3432 0.5171 8802TIP3 H182980 5.867 0.198 3.297 0.7863 0.6005 0.9818 8802TIP3 H282981 5.896 0.264 3.164 -0.2256 -0.7024 0.0902 8803TIP3 OH282982 0.347 4.031 9.442 -0.5724 -0.3675 0.0021 8803TIP3 H182983 0.289 3.957 9.426 -2.3989 1.2615 -1.4743 8803TIP3 H282984 0.393 4.045 9.359 -0.5890 0.3916 0.1089 8804TIP3 OH282985 2.436 2.721 0.603 -0.2033 -0.0886 -0.4502 8804TIP3 H182986 2.502 2.786 0.579 0.1146 0.6503 2.0870 8804TIP3 H282987 2.469 2.683 0.684 -1.8727 -1.2599 -0.2673 8805TIP3 OH282988 3.187 9.308 11.924 0.2721 -0.7039 0.5060 8805TIP3 H182989 3.119 9.245 11.899 -0.1393 0.0723 -0.3593 8805TIP3 H282990 3.258 9.253 11.958 1.1274 -1.9260 -2.8438 8806TIP3 OH282991 6.778 0.697 10.726 -0.3250 -0.3300 0.0440 8806TIP3 H182992 6.748 0.766 10.784 -0.5041 1.1977 -1.7557 8806TIP3 H282993 6.846 0.738 10.672 1.2878 -2.2395 0.4685 8807TIP3 OH282994 4.844 3.092 10.871 -0.1306 0.6848 -0.4516 8807TIP3 H182995 4.872 3.132 10.789 -0.7469 -0.3630 -1.2052 8807TIP3 H282996 4.923 3.052 10.907 -0.3271 -1.2557 -1.9770 8808TIP3 OH282997 1.271 9.993 1.493 -0.4373 -0.9307 0.1461 8808TIP3 H182998 1.216 10.002 1.571 -1.4374 -0.6093 -0.5671 8808TIP3 H282999 1.214 10.020 1.421 0.8900 0.1174 -0.5656 8809TIP3 OH283000 2.417 4.431 10.354 0.0723 -0.2465 -0.7669 8809TIP3 H183001 2.357 4.499 10.384 -0.8628 -0.7261 -1.4843 8809TIP3 H283002 2.451 4.464 10.271 0.0729 -0.3903 -0.8247 8810TIP3 OH283003 6.401 2.800 9.264 -0.0634 0.0560 -0.5785 8810TIP3 H183004 6.336 2.730 9.261 0.2051 -0.3976 1.9033 8810TIP3 H283005 6.355 2.876 9.228 -1.0951 -0.8599 -1.2749 8811TIP3 OH283006 5.655 1.539 2.329 -0.2693 -0.3323 0.2285 8811TIP3 H183007 5.580 1.597 2.321 0.3254 0.3796 -0.2941 8811TIP3 H283008 5.620 1.460 2.371 -1.5108 -0.3851 -0.8275 8812TIP3 OH283009 1.048 3.219 8.812 0.1128 -0.2684 0.2245 8812TIP3 H183010 1.028 3.308 8.782 0.4550 -0.8142 -1.8330 8812TIP3 H283011 0.968 3.170 8.794 0.3778 -0.6446 0.0540 8813TIP3 OH283012 11.283 9.935 0.745 0.2669 -0.5637 -0.0804 8813TIP3 H183013 11.339 9.979 0.809 -0.3555 1.2235 -0.7079 8813TIP3 H283014 11.336 9.930 0.666 -0.0658 0.1803 -0.3626 8814TIP3 OH283015 1.637 6.163 11.446 -0.1440 -0.0085 0.0172 8814TIP3 H183016 1.569 6.143 11.382 -0.7458 1.1574 0.2566 8814TIP3 H283017 1.719 6.140 11.403 -0.4818 1.4685 -1.4946 8815TIP3 OH283018 2.368 8.826 10.760 0.0527 0.5336 -0.6734 8815TIP3 H183019 2.404 8.879 10.689 1.9905 1.0576 0.6446 8815TIP3 H283020 2.276 8.854 10.766 -0.1505 0.5338 -2.8729 8816TIP3 OH283021 5.397 8.680 3.813 0.2075 0.4901 -0.4941 8816TIP3 H183022 5.341 8.732 3.871 -0.4069 -2.4463 1.7623 8816TIP3 H283023 5.337 8.645 3.747 0.3056 1.1658 -0.9536 8817TIP3 OH283024 0.160 11.444 4.401 -0.4264 0.1370 -0.0893 8817TIP3 H183025 0.194 11.424 4.488 -0.6339 0.5905 0.0996 8817TIP3 H283026 0.138 11.537 4.405 -0.4154 0.1665 -0.6334 8818TIP3 OH283027 4.995 9.335 3.708 -0.1349 -0.3605 0.4143 8818TIP3 H183028 4.922 9.274 3.710 -1.2844 0.9855 1.1433 8818TIP3 H283029 4.984 9.383 3.625 1.2266 -1.6283 -0.5543 8819TIP3 OH283030 3.779 4.106 11.654 -0.5167 -0.2313 -0.0272 8819TIP3 H183031 3.728 4.104 11.573 0.4097 -1.5181 -0.6183 8819TIP3 H283032 3.774 4.016 11.687 0.6021 -0.1453 0.3921 8820TIP3 OH283033 1.398 2.336 9.864 -0.3483 -0.3108 -0.4290 8820TIP3 H183034 1.422 2.367 9.777 -0.6710 1.3978 0.0553 8820TIP3 H283035 1.475 2.350 9.918 -0.8011 0.5781 0.0112 8821TIP3 OH283036 11.525 11.286 11.556 -0.1467 -0.0933 0.1920 8821TIP3 H183037 11.541 11.379 11.573 -0.5959 -0.0024 0.1252 8821TIP3 H283038 11.485 11.283 11.469 0.3028 -0.3930 -0.0107 8822TIP3 OH283039 0.364 4.645 0.091 -0.4301 -0.0521 -0.7140 8822TIP3 H183040 0.423 4.693 0.149 2.3767 -2.9025 -0.9565 8822TIP3 H283041 0.310 4.593 0.150 -1.9925 1.6698 -0.5408 8823TIP3 OH283042 2.014 9.574 10.906 0.4384 0.7301 0.1816 8823TIP3 H183043 1.985 9.568 10.815 0.8396 -1.7941 0.1444 8823TIP3 H283044 2.048 9.663 10.915 -0.8526 1.4756 -1.7297 8824TIP3 OH283045 3.834 10.133 9.066 -0.6733 -0.1551 0.0933 8824TIP3 H183046 3.764 10.174 9.014 -0.8414 -0.2686 0.2291 8824TIP3 H283047 3.863 10.059 9.014 1.7194 1.7987 -1.6211 8825TIP3 OH283048 8.303 2.319 9.348 -0.0183 -0.3598 -0.4331 8825TIP3 H183049 8.230 2.291 9.403 -0.2931 0.9744 -0.0879 8825TIP3 H283050 8.379 2.275 9.386 -0.3646 -0.3088 0.3494 8826TIP3 OH283051 3.531 3.667 13.293 0.0117 -0.0446 -0.0677 8826TIP3 H183052 3.566 3.589 13.250 -0.0436 0.3667 -0.8846 8826TIP3 H283053 3.531 3.734 13.224 -2.9468 -0.1835 -0.3386 8827TIP3 OH283054 5.231 4.494 12.756 -0.6639 -0.1049 -1.0633 8827TIP3 H183055 5.276 4.557 12.699 2.4904 -1.1035 0.1492 8827TIP3 H283056 5.210 4.421 12.698 -0.3817 0.2169 -1.5822 8828TIP3 OH283057 2.574 4.832 9.842 0.0265 0.3716 -0.0436 8828TIP3 H183058 2.554 4.756 9.896 1.2522 -0.0972 -0.2114 8828TIP3 H283059 2.543 4.907 9.892 -0.7570 -0.2055 0.3437 8829TIP3 OH283060 2.454 4.541 11.716 -0.2591 -0.6995 0.2358 8829TIP3 H183061 2.467 4.576 11.627 -1.4064 1.3219 0.8035 8829TIP3 H283062 2.434 4.618 11.769 1.9628 -1.6492 2.6175 8830TIP3 OH283063 6.346 7.713 3.151 -0.3714 -0.0083 0.2624 8830TIP3 H183064 6.344 7.759 3.236 0.9500 1.1847 -0.3086 8830TIP3 H283065 6.337 7.783 3.086 -3.4742 -1.0576 -0.6568 8831TIP3 OH283066 0.319 8.964 9.192 0.6403 0.5554 0.5934 8831TIP3 H183067 0.363 8.881 9.171 0.3910 0.3953 0.6967 8831TIP3 H283068 0.390 9.026 9.209 0.8334 0.4591 0.1443 8832TIP3 OH283069 2.190 7.475 11.833 -0.4025 0.1499 -0.0760 8832TIP3 H183070 2.186 7.446 11.924 1.4364 -0.6713 -0.2165 8832TIP3 H283071 2.126 7.420 11.787 -0.5533 -0.1904 0.5313 8833TIP3 OH283072 1.375 2.346 9.318 -0.4746 -0.3029 0.1091 8833TIP3 H183073 1.451 2.301 9.282 0.4822 -0.1465 1.8070 8833TIP3 H283074 1.303 2.320 9.262 0.5328 -1.8151 -0.5526 8834TIP3 OH283075 4.212 0.034 10.113 -0.2989 -0.5027 0.0355 8834TIP3 H183076 4.297 0.044 10.070 -0.4940 -1.0328 -0.4983 8834TIP3 H283077 4.228 0.053 10.205 0.4643 -0.9263 -0.0088 8835TIP3 OH283078 5.514 0.219 8.804 -0.3488 0.3372 0.6214 8835TIP3 H183079 5.445 0.282 8.787 -1.3142 -1.0058 -0.7452 8835TIP3 H283080 5.594 0.262 8.774 -0.8002 1.3670 0.8597 8836TIP3 OH283081 10.219 6.213 10.456 0.4550 -0.3318 -0.0404 8836TIP3 H183082 10.312 6.228 10.443 1.7506 -4.7469 2.1037 8836TIP3 H283083 10.214 6.169 10.541 -3.9499 1.7346 1.0607 8837TIP3 OH283084 0.436 11.002 8.742 -0.0410 -0.5942 -0.3853 8837TIP3 H183085 0.385 10.961 8.812 -2.0706 -0.8070 -1.9149 8837TIP3 H283086 0.398 10.968 8.661 1.3133 0.7232 -1.6315 8838TIP3 OH283087 0.506 4.071 10.295 0.4360 0.3375 -0.2297 8838TIP3 H183088 0.548 4.064 10.381 2.3080 1.9474 -0.9281 8838TIP3 H283089 0.495 4.165 10.281 -0.2206 0.0919 -1.5838 8839TIP3 OH283090 3.867 6.160 1.714 -0.0228 0.6000 0.2863 8839TIP3 H183091 3.864 6.218 1.638 -0.6446 -0.3418 -0.4348 8839TIP3 H283092 3.959 6.157 1.739 0.4384 -0.2450 -1.3688 8840TIP3 OH283093 11.200 7.877 13.020 0.4859 -0.2250 -0.2919 8840TIP3 H183094 11.108 7.903 13.012 0.0266 -1.5872 0.1984 8840TIP3 H283095 11.238 7.896 12.934 -0.1208 0.8072 -0.3425 8841TIP3 OH283096 7.526 3.526 12.626 -0.3698 -0.5095 0.3457 8841TIP3 H183097 7.545 3.578 12.547 -3.2648 -0.0878 -0.1770 8841TIP3 H283098 7.609 3.524 12.674 0.6863 1.8420 -1.2134 8842TIP3 OH283099 6.604 2.285 11.013 0.3509 0.4084 -0.1088 8842TIP3 H183100 6.638 2.369 10.983 -0.9360 0.6043 -1.1248 8842TIP3 H283101 6.583 2.238 10.933 0.2645 -0.5458 0.4655 8843TIP3 OH283102 2.394 2.106 8.917 0.3495 0.0014 0.0431 8843TIP3 H183103 2.456 2.034 8.928 2.8251 2.2062 1.6322 8843TIP3 H283104 2.365 2.098 8.826 1.8669 -1.9476 -0.3485 8844TIP3 OH283105 7.206 2.750 1.350 0.5030 0.1092 0.0100 8844TIP3 H183106 7.211 2.664 1.309 0.6480 -0.6564 1.5496 8844TIP3 H283107 7.297 2.775 1.364 0.4538 0.1874 0.1934 8845TIP3 OH283108 9.077 7.537 9.736 -0.2318 0.5808 0.1480 8845TIP3 H183109 9.037 7.547 9.649 0.2317 0.3384 -0.0968 8845TIP3 H283110 9.106 7.624 9.759 1.6005 0.3000 -0.9052 8846TIP3 OH283111 2.545 5.203 11.516 -0.3157 -0.1659 0.0275 8846TIP3 H183112 2.520 5.198 11.608 -0.8748 0.8152 -0.0578 8846TIP3 H283113 2.577 5.293 11.505 0.3394 -0.4622 -0.5958 8847TIP3 OH283114 8.554 1.086 2.452 -0.0885 0.2653 0.3436 8847TIP3 H183115 8.527 1.029 2.380 3.1605 -0.9414 -0.0858 8847TIP3 H283116 8.508 1.050 2.528 1.2241 -2.5534 -0.0548 8848TIP3 OH283117 4.767 2.546 10.423 -0.3889 0.2139 -0.3248 8848TIP3 H183118 4.725 2.576 10.342 -0.8666 -0.3449 -0.2912 8848TIP3 H283119 4.701 2.492 10.465 0.3270 -0.5916 -0.2164 8849TIP3 OH283120 5.125 4.222 9.789 0.1287 0.1954 0.1923 8849TIP3 H183121 5.142 4.261 9.875 -2.6838 -1.2554 1.5283 8849TIP3 H283122 5.182 4.144 9.787 1.1434 0.9207 0.1607 8850TIP3 OH283123 11.628 3.482 0.216 -0.2671 0.1731 -0.5981 8850TIP3 H183124 11.591 3.394 0.225 0.6614 -0.1110 0.6611 8850TIP3 H283125 11.551 3.539 0.209 -0.8797 -0.8021 -2.5582 8851TIP3 OH283126 5.234 2.402 12.978 -0.0501 -0.6249 0.2899 8851TIP3 H183127 5.207 2.434 12.892 0.3322 -0.1396 0.3462 8851TIP3 H283128 5.264 2.313 12.963 0.1249 -0.4992 -0.0990 8852TIP3 OH283129 8.733 2.985 4.435 0.0768 0.1443 -0.7631 8852TIP3 H183130 8.754 2.894 4.456 -0.0824 0.1536 -0.5564 8852TIP3 H283131 8.788 3.037 4.493 0.7131 0.1954 -1.3973 8853TIP3 OH283132 10.726 11.200 1.330 0.9040 -0.1204 -0.8247 8853TIP3 H183133 10.648 11.225 1.281 0.0429 0.5084 0.8112 8853TIP3 H283134 10.724 11.104 1.331 -0.4733 -0.0980 0.1456 8854TIP3 OH283135 0.971 0.363 0.960 0.5279 -0.0644 -0.1673 8854TIP3 H183136 0.984 0.367 0.866 3.1962 -0.5928 0.0956 8854TIP3 H283137 0.882 0.395 0.974 0.2250 0.4279 -2.8023 8855TIP3 OH283138 7.468 9.804 13.244 -0.0147 -0.5007 -0.0360 8855TIP3 H183139 7.415 9.876 13.277 2.1581 0.9106 0.5985 8855TIP3 H283140 7.409 9.729 13.242 -1.7418 0.7316 1.5637 8856TIP3 OH283141 2.528 0.007 10.178 -0.3160 -0.0439 -0.0257 8856TIP3 H183142 2.590 0.048 10.239 0.7689 -0.3770 -0.8730 8856TIP3 H283143 2.484 0.081 10.136 1.5445 0.3343 -1.4594 8857TIP3 OH283144 5.027 11.618 9.835 0.3178 0.0702 0.3172 8857TIP3 H183145 5.106 11.566 9.839 -0.8967 -1.8128 1.3426 8857TIP3 H283146 4.978 11.594 9.914 -1.4668 0.8552 -0.4849 8858TIP3 OH283147 5.880 0.982 4.591 -0.3169 -0.0081 0.4817 8858TIP3 H183148 5.963 0.995 4.637 -0.4686 1.8778 0.3236 8858TIP3 H283149 5.819 1.042 4.634 -1.6884 -1.5107 0.7273 8859TIP3 OH283150 4.097 3.029 1.080 -0.4182 -0.1168 0.0624 8859TIP3 H183151 4.103 3.123 1.063 0.7253 -0.3637 -1.0524 8859TIP3 H283152 4.175 3.010 1.133 0.5772 -0.7765 -1.5614 8860TIP3 OH283153 5.290 5.079 5.378 -0.5207 -0.3338 -0.3107 8860TIP3 H183154 5.294 4.986 5.396 -2.5275 -0.3870 0.0249 8860TIP3 H283155 5.199 5.096 5.354 -0.5783 1.7797 1.0859 8861TIP3 OH283156 4.320 0.149 4.209 0.1145 0.4887 0.3132 8861TIP3 H183157 4.294 0.203 4.284 0.1150 -0.3337 0.9218 8861TIP3 H283158 4.396 0.100 4.241 1.2475 1.4296 -0.8112 8862TIP3 OH283159 4.548 3.425 9.567 -0.2164 0.2491 -0.6596 8862TIP3 H183160 4.617 3.429 9.501 -0.3884 -0.7821 -0.9182 8862TIP3 H283161 4.470 3.398 9.519 -0.5237 0.2628 -0.1729 8863TIP3 OH283162 9.864 6.880 0.560 0.1762 0.2842 -0.0718 8863TIP3 H183163 9.939 6.823 0.579 -1.1214 -1.4910 -0.0198 8863TIP3 H283164 9.872 6.951 0.623 1.3827 -0.2961 0.4713 8864TIP3 OH283165 6.422 5.267 9.195 0.3188 -0.0409 0.0931 8864TIP3 H183166 6.404 5.346 9.145 1.3202 0.3336 0.2941 8864TIP3 H283167 6.387 5.196 9.142 0.9485 0.3946 -0.9308 8865TIP3 OH283168 9.981 4.195 0.352 -0.2736 -0.0801 0.0606 8865TIP3 H183169 9.963 4.256 0.280 -0.4427 -1.3773 -1.0434 8865TIP3 H283170 10.002 4.112 0.308 2.0492 -0.3161 1.4395 8866TIP3 OH283171 6.457 0.971 11.410 -0.0643 0.4353 0.4545 8866TIP3 H183172 6.411 0.891 11.433 -0.9605 1.2004 1.4548 8866TIP3 H283173 6.537 0.942 11.368 -1.3557 -0.9558 -1.1718 8867TIP3 OH283174 6.962 8.126 11.120 1.3416 -0.0324 0.7093 8867TIP3 H183175 6.966 8.177 11.201 0.2149 -0.2832 0.9367 8867TIP3 H283176 6.963 8.035 11.150 0.2814 -0.1279 0.4961 8868TIP3 OH283177 1.216 5.257 4.314 -0.8584 -0.3115 0.0004 8868TIP3 H183178 1.132 5.220 4.288 -0.0469 -1.3495 -1.2670 8868TIP3 H283179 1.256 5.188 4.368 0.2811 -1.0108 -1.6348 8869TIP3 OH283180 2.417 0.550 9.174 0.1723 0.2039 -0.5927 8869TIP3 H183181 2.420 0.492 9.099 0.2269 0.1525 -0.5511 8869TIP3 H283182 2.454 0.632 9.143 0.1554 0.1961 -0.6331 8870TIP3 OH283183 3.097 2.469 9.306 -0.1912 0.1003 0.3076 8870TIP3 H183184 3.138 2.423 9.233 -0.0723 0.7037 -0.0162 8870TIP3 H283185 3.143 2.436 9.384 1.9503 1.7782 -0.1436 8871TIP3 OH283186 0.156 6.167 11.751 0.1744 -0.7607 0.2340 8871TIP3 H183187 0.179 6.253 11.717 -0.4182 -0.6163 0.1972 8871TIP3 H283188 0.063 6.172 11.770 -0.1109 -1.7151 -0.7652 8872TIP3 OH283189 10.686 6.193 0.474 0.1144 0.7794 -0.2694 8872TIP3 H183190 10.700 6.117 0.531 -0.5489 0.8739 0.0290 8872TIP3 H283191 10.767 6.201 0.424 0.2448 -0.0412 -0.2038 8873TIP3 OH283192 7.841 5.105 12.236 0.0027 0.4778 0.1851 8873TIP3 H183193 7.893 5.147 12.167 0.9153 0.9069 1.1090 8873TIP3 H283194 7.830 5.174 12.301 0.0667 -0.2289 0.9515 8874TIP3 OH283195 4.039 3.646 3.923 -0.3515 0.0820 -0.1356 8874TIP3 H183196 4.043 3.721 3.863 0.4275 -0.4102 -0.7217 8874TIP3 H283197 4.058 3.570 3.867 -1.9684 -0.6552 0.2751 8875TIP3 OH283198 1.110 1.858 2.747 -0.2863 0.1545 -0.2770 8875TIP3 H183199 1.026 1.821 2.720 -1.8666 3.2860 -0.1128 8875TIP3 H283200 1.096 1.883 2.838 1.3259 -0.4838 0.1757 8876TIP3 OH283201 2.939 4.882 13.166 -0.2547 0.1211 0.2663 8876TIP3 H183202 2.943 4.905 13.073 -0.2042 0.4731 0.3527 8876TIP3 H283203 2.876 4.810 13.170 -1.4636 1.1348 0.1596 8877TIP3 OH283204 3.705 1.553 9.634 0.5369 0.0678 0.2222 8877TIP3 H183205 3.700 1.475 9.690 -0.4402 1.0341 1.5515 8877TIP3 H283206 3.648 1.534 9.560 2.5315 -1.5932 -0.9851 8878TIP3 OH283207 0.093 11.422 13.354 0.3113 -0.4462 -0.0963 8878TIP3 H183208 0.111 11.350 13.414 2.0960 1.3713 1.7152 8878TIP3 H283209 0.173 11.431 13.302 0.0981 0.1890 -0.3267 8879TIP3 OH283210 11.575 11.409 0.937 -0.2195 0.7582 0.4439 8879TIP3 H183211 11.638 11.432 0.868 0.8827 1.0360 1.5080 8879TIP3 H283212 11.516 11.484 0.941 -0.1624 0.8362 -0.0417 8880TIP3 OH283213 5.157 7.827 12.435 -0.3433 -0.4345 0.4009 8880TIP3 H183214 5.238 7.878 12.426 -0.8173 0.0880 -1.3633 8880TIP3 H283215 5.107 7.849 12.357 -0.1618 -4.3486 -1.0272 8881TIP3 OH283216 3.582 3.582 4.161 -0.5660 0.4878 -0.0995 8881TIP3 H183217 3.677 3.573 4.173 -0.2741 -0.0070 -2.4202 8881TIP3 H283218 3.572 3.656 4.101 -1.8389 2.0771 1.9492 8882TIP3 OH283219 6.248 0.455 10.959 -0.3477 -0.3942 0.0556 8882TIP3 H183220 6.181 0.392 10.986 -1.5742 0.0562 -1.7870 8882TIP3 H283221 6.202 0.516 10.902 1.3338 0.8154 -0.0712 8883TIP3 OH283222 7.355 10.250 0.637 -0.0191 0.0973 -0.3337 8883TIP3 H183223 7.272 10.205 0.625 0.3843 -0.8370 0.2946 8883TIP3 H283224 7.366 10.302 0.558 0.0621 -1.8264 -1.6476 8884TIP3 OH283225 11.469 10.405 0.279 -0.0039 0.1500 -0.3110 8884TIP3 H183226 11.491 10.316 0.253 -0.1905 0.2535 -0.8338 8884TIP3 H283227 11.543 10.458 0.251 0.9688 -0.0776 1.6300 8885TIP3 OH283228 5.587 1.132 12.749 -0.3699 -0.2397 0.2595 8885TIP3 H183229 5.653 1.158 12.812 -0.2127 -0.3430 0.1391 8885TIP3 H283230 5.528 1.074 12.798 -0.9604 0.6656 0.6350 8886TIP3 OH283231 8.053 8.922 12.268 0.3974 -0.0302 0.2423 8886TIP3 H183232 8.135 8.971 12.258 0.6912 -0.1412 1.7476 8886TIP3 H283233 8.081 8.834 12.294 -0.1790 -0.2917 -0.0266 8887TIP3 OH283234 3.329 1.048 9.737 0.2686 0.6034 -0.2460 8887TIP3 H183235 3.359 0.965 9.699 -0.9776 -0.0512 0.1630 8887TIP3 H283236 3.278 1.089 9.667 0.1077 0.5961 -0.1319 8888TIP3 OH283237 7.937 3.039 3.560 0.4855 -0.0016 -0.3638 8888TIP3 H183238 8.001 3.081 3.618 -0.8249 0.0045 1.1428 8888TIP3 H283239 7.918 3.106 3.494 -0.8229 1.4964 1.4330 8889TIP3 OH283240 0.065 3.776 4.432 0.2374 -0.2837 -0.0332 8889TIP3 H183241 0.141 3.812 4.477 1.5518 -0.6399 -1.8693 8889TIP3 H283242 0.029 3.850 4.382 0.3884 -0.4950 -0.4616 8890TIP3 OH283243 3.997 9.276 13.210 -0.3293 -0.0030 0.4200 8890TIP3 H183244 4.010 9.205 13.273 0.6591 -0.3322 -0.1392 8890TIP3 H283245 3.954 9.234 13.135 -1.7315 0.4359 0.9349 8891TIP3 OH283246 6.974 6.184 1.361 0.0942 -0.3219 -0.1977 8891TIP3 H183247 6.984 6.184 1.266 -2.3281 0.1846 -0.4992 8891TIP3 H283248 6.950 6.094 1.383 -2.3860 0.1972 -0.5059 8892TIP3 OH283249 3.996 5.332 9.922 -0.1036 -0.1459 -0.6197 8892TIP3 H183250 4.075 5.387 9.922 0.6106 -1.1415 -1.0352 8892TIP3 H283251 4.000 5.284 9.839 -1.1881 -0.1627 -0.6732 8893TIP3 OH283252 10.592 2.666 11.390 -0.1626 -0.0352 0.3205 8893TIP3 H183253 10.660 2.613 11.431 -1.4848 0.0171 2.7694 8893TIP3 H283254 10.611 2.661 11.296 1.9977 -1.6437 0.7655 8894TIP3 OH283255 10.958 4.472 12.426 0.5726 -0.3375 -0.1528 8894TIP3 H183256 11.053 4.481 12.411 0.6947 -2.3245 -0.8116 8894TIP3 H283257 10.941 4.379 12.416 -1.2636 -0.1987 1.2886 8895TIP3 OH283258 9.769 8.673 12.629 -0.1992 0.1043 -0.2339 8895TIP3 H183259 9.818 8.749 12.599 0.9789 -1.1789 -1.7738 8895TIP3 H283260 9.809 8.599 12.583 -0.1656 -1.6851 2.4572 8896TIP3 OH283261 8.222 1.773 0.724 -1.3829 -0.0845 -0.5247 8896TIP3 H183262 8.238 1.867 0.713 0.3172 0.2593 3.3195 8896TIP3 H283263 8.132 1.767 0.754 -0.6124 0.7846 2.2557 8897TIP3 OH283264 2.485 9.769 9.522 0.1750 -0.1999 -0.0088 8897TIP3 H183265 2.464 9.846 9.574 0.7890 0.3953 -0.6281 8897TIP3 H283266 2.434 9.779 9.442 -0.5267 -0.9565 0.3317 8898TIP3 OH283267 4.502 10.905 9.851 0.2000 -0.4921 0.0403 8898TIP3 H183268 4.472 10.926 9.939 0.1310 -0.3535 -0.0166 8898TIP3 H283269 4.426 10.921 9.795 -0.1254 -1.7171 0.1028 8899TIP3 OH283270 4.243 9.392 13.233 0.0244 0.1292 0.6901 8899TIP3 H183271 4.158 9.353 13.213 -0.8986 1.8483 1.0614 8899TIP3 H283272 4.281 9.334 13.299 -0.4107 -1.1862 -0.1686 8900TIP3 OH283273 4.298 2.476 10.364 0.0066 0.4494 0.0679 8900TIP3 H183274 4.209 2.492 10.395 0.5676 0.5570 1.7142 8900TIP3 H283275 4.291 2.394 10.314 -1.0365 0.5668 -0.0052 8901TIP3 OH283276 11.092 3.764 4.742 0.0640 0.4582 0.2959 8901TIP3 H183277 11.038 3.692 4.776 -0.8836 0.4598 -1.0956 8901TIP3 H283278 11.168 3.721 4.703 0.6021 0.3883 1.3702 8902TIP3 OH283279 11.554 0.870 10.475 -0.1167 -0.2106 -0.2739 8902TIP3 H183280 11.469 0.834 10.447 1.0751 -2.5235 -1.1585 8902TIP3 H283281 11.615 0.846 10.405 1.6314 -0.2246 1.1863 8903TIP3 OH283282 3.496 11.197 3.669 0.2340 0.0674 0.4767 8903TIP3 H183283 3.559 11.213 3.739 0.9363 -0.4436 -0.0272 8903TIP3 H283284 3.471 11.105 3.679 -1.4433 0.5950 1.4730 8904TIP3 OH283285 9.758 5.875 12.489 0.5086 -0.1535 -0.2969 8904TIP3 H183286 9.713 5.791 12.487 0.0133 0.1195 -1.2664 8904TIP3 H283287 9.720 5.921 12.565 -0.7482 0.0025 -0.9908 8905TIP3 OH283288 11.012 0.926 10.592 -0.1231 0.6028 -0.1238 8905TIP3 H183289 11.065 0.847 10.605 0.3996 0.8601 -0.6232 8905TIP3 H283290 10.944 0.899 10.531 0.0332 0.5207 -0.2645 8906TIP3 OH283291 8.368 7.614 2.514 -0.0814 -0.4292 0.2749 8906TIP3 H183292 8.420 7.536 2.492 1.8881 0.1820 2.4383 8906TIP3 H283293 8.361 7.661 2.431 3.7406 -0.0968 -0.0598 8907TIP3 OH283294 4.637 9.868 12.350 -0.0766 0.5426 -0.5588 8907TIP3 H183295 4.656 9.857 12.256 0.1216 0.7946 -0.5494 8907TIP3 H283296 4.679 9.951 12.373 2.8917 -1.0964 0.5239 8908TIP3 OH283297 10.984 5.151 13.556 0.1800 0.1433 0.4219 8908TIP3 H183298 10.908 5.135 13.500 -1.3180 -0.2316 2.4614 8908TIP3 H283299 11.050 5.088 13.526 -1.0036 -0.8661 -0.1398 8909TIP3 OH283300 5.376 8.403 9.921 0.3151 0.9079 0.0791 8909TIP3 H183301 5.288 8.394 9.958 0.2949 -0.3188 -0.2157 8909TIP3 H283302 5.430 8.431 9.995 -0.1489 0.7148 0.4996 8910TIP3 OH283303 0.139 10.518 11.562 -0.4782 0.0459 0.3812 8910TIP3 H183304 0.200 10.481 11.626 0.5789 0.7885 -0.1574 8910TIP3 H283305 0.182 10.505 11.478 -0.9540 0.8069 0.0099 8911TIP3 OH283306 1.051 10.453 2.079 0.7498 0.2769 -0.7008 8911TIP3 H183307 1.094 10.537 2.063 1.6712 -0.2548 -1.0738 8911TIP3 H283308 0.970 10.458 2.028 -0.3936 1.8605 1.1576 8912TIP3 OH283309 2.429 3.698 0.504 0.4624 0.2418 0.7830 8912TIP3 H183310 2.333 3.698 0.499 0.4194 -2.1115 0.7390 8912TIP3 H283311 2.455 3.773 0.451 -1.3601 1.3582 1.3569 8913TIP3 OH283312 4.483 10.411 12.872 0.1630 -0.0194 -0.1594 8913TIP3 H183313 4.534 10.490 12.855 -1.2633 1.0592 0.3521 8913TIP3 H283314 4.549 10.345 12.897 1.2643 1.5588 1.3854 8914TIP3 OH283315 0.465 5.598 11.545 0.3385 0.1769 -0.6085 8914TIP3 H183316 0.561 5.607 11.549 0.3177 1.3540 -1.9778 8914TIP3 H283317 0.433 5.687 11.534 -0.9005 -0.2346 -0.4581 8915TIP3 OH283318 10.628 8.286 10.141 -0.0641 0.0245 -0.1475 8915TIP3 H183319 10.668 8.227 10.204 -0.4070 0.3965 0.4289 8915TIP3 H283320 10.535 8.284 10.162 -0.3054 -0.5325 -1.2205 8916TIP3 OH283321 10.610 8.746 10.337 0.1296 -0.2519 0.4660 8916TIP3 H183322 10.558 8.760 10.258 0.1630 -0.1445 0.4644 8916TIP3 H283323 10.671 8.675 10.312 1.3139 0.9438 -0.1664 8917TIP3 OH283324 8.016 8.183 10.977 -0.0758 -0.7715 0.1907 8917TIP3 H183325 8.041 8.117 11.042 -1.5961 -0.9530 0.6336 8917TIP3 H283326 8.050 8.149 10.894 -1.1495 -2.3445 0.3462 8918TIP3 OH283327 6.017 10.563 11.759 -0.0999 0.2797 -0.5889 8918TIP3 H183328 6.088 10.622 11.734 -0.5835 0.1601 -2.3235 8918TIP3 H283329 6.041 10.534 11.847 1.0008 1.7526 -0.3534 8919TIP3 OH283330 4.618 4.365 9.385 0.1457 -0.8071 0.9856 8919TIP3 H183331 4.533 4.375 9.428 0.0597 -0.3980 0.7264 8919TIP3 H283332 4.625 4.441 9.327 0.5876 -0.9591 0.8327 8920TIP3 OH283333 7.636 2.462 12.871 0.1881 0.0577 0.3821 8920TIP3 H183334 7.611 2.505 12.953 0.0559 -0.3492 0.5587 8920TIP3 H283335 7.598 2.375 12.877 -0.8270 0.4082 -0.6268 8921TIP3 OH283336 7.121 9.266 9.603 0.4249 0.5687 -0.1799 8921TIP3 H183337 7.084 9.305 9.683 1.4528 -0.4148 0.8260 8921TIP3 H283338 7.097 9.326 9.533 -2.9024 0.1147 0.3752 8922TIP3 OH283339 3.209 2.913 9.367 -0.1727 0.0108 -0.5271 8922TIP3 H183340 3.150 2.905 9.442 -1.6483 -1.1250 -1.7442 8922TIP3 H283341 3.254 2.997 9.380 0.7819 -0.8440 2.3917 8923TIP3 OH283342 0.476 7.952 0.203 -0.1612 0.1370 -0.6002 8923TIP3 H183343 0.474 7.881 0.267 0.8378 -0.0908 -0.8106 8923TIP3 H283344 0.413 8.016 0.236 -2.6644 -1.6972 -1.4440 8924TIP3 OH283345 1.624 5.003 3.673 -0.4040 -0.1117 0.5403 8924TIP3 H183346 1.540 5.023 3.715 -0.0993 -0.3116 1.2579 8924TIP3 H283347 1.686 5.064 3.712 -0.0940 -0.3692 0.4565 8925TIP3 OH283348 8.184 11.333 12.766 -0.0373 -0.0454 0.1619 8925TIP3 H183349 8.117 11.274 12.802 -0.6897 1.3851 1.4211 8925TIP3 H283350 8.265 11.305 12.808 -0.3220 -0.1162 0.6790 8926TIP3 OH283351 8.006 10.282 9.852 0.1711 -0.7059 0.5092 8926TIP3 H183352 7.933 10.282 9.790 0.9142 1.1280 -0.4564 8926TIP3 H283353 7.969 10.320 9.932 0.2525 1.2715 -0.3231 8927TIP3 OH283354 3.927 3.782 9.677 0.2065 -0.4493 -0.4584 8927TIP3 H183355 3.927 3.716 9.746 1.8722 0.9739 1.0393 8927TIP3 H283356 3.940 3.733 9.596 -1.0819 -2.1214 0.2993 8928TIP3 OH283357 2.143 10.380 9.956 0.1478 -0.4281 -0.3061 8928TIP3 H183358 2.181 10.299 9.923 0.0975 -0.4229 -0.3762 8928TIP3 H283359 2.079 10.406 9.890 0.2330 -0.2795 -0.3295 8929TIP3 OH283360 2.423 4.909 1.201 0.3449 -0.2504 0.3302 8929TIP3 H183361 2.508 4.867 1.190 0.7292 0.6405 -0.2744 8929TIP3 H283362 2.360 4.837 1.199 1.1868 -1.1415 2.7507 8930TIP3 OH283363 3.017 8.850 0.053 0.3628 -0.4136 -0.1647 8930TIP3 H183364 3.048 8.831 0.142 -1.0949 -1.8878 0.0770 8930TIP3 H283365 2.968 8.932 0.062 -0.3439 -0.8982 0.5606 8931TIP3 OH283366 3.428 9.755 11.685 -0.0973 0.1027 0.1766 8931TIP3 H183367 3.464 9.788 11.602 -2.1589 -1.4506 -1.4442 8931TIP3 H283368 3.504 9.740 11.740 1.5793 -1.0001 -2.2798 8932TIP3 OH283369 8.871 5.362 9.543 -0.1967 0.8304 -0.5129 8932TIP3 H183370 8.952 5.312 9.547 -0.4851 0.2601 -1.3848 8932TIP3 H283371 8.898 5.453 9.548 0.4481 0.6276 -0.2241 8933TIP3 OH283372 3.505 4.228 3.938 0.3902 0.2488 -0.8356 8933TIP3 H183373 3.470 4.208 4.025 2.9368 -0.1678 0.1663 8933TIP3 H283374 3.482 4.151 3.885 0.7227 -0.4864 0.0741 8934TIP3 OH283375 1.737 1.020 10.715 0.3845 0.2672 -0.9006 8934TIP3 H183376 1.669 1.082 10.743 0.7758 1.3479 -2.2763 8934TIP3 H283377 1.717 1.002 10.624 0.4384 -1.4666 -0.6027 8935TIP3 OH283378 7.426 2.008 12.670 0.0804 -0.1794 -1.0282 8935TIP3 H183379 7.340 1.985 12.705 -0.3869 0.0977 -1.9745 8935TIP3 H283380 7.424 2.104 12.664 1.3031 0.0474 1.0681 8936TIP3 OH283381 4.219 9.099 12.239 -0.0788 0.1933 -0.9226 8936TIP3 H183382 4.242 9.179 12.286 -0.9586 -0.4375 0.6344 8936TIP3 H283383 4.182 9.041 12.306 -2.0145 -0.4961 -2.4833 8937TIP3 OH283384 2.167 8.687 10.961 -0.5622 0.1112 -0.3185 8937TIP3 H183385 2.254 8.650 10.976 -1.1889 -1.7177 -0.8665 8937TIP3 H283386 2.152 8.676 10.867 -1.0686 1.1632 -0.3682 8938TIP3 OH283387 2.935 7.735 13.020 0.6198 -0.2780 -0.3042 8938TIP3 H183388 2.912 7.643 13.020 -0.7693 0.0255 -2.0116 8938TIP3 H283389 2.972 7.751 12.933 2.9929 0.3196 0.7370 8939TIP3 OH283390 9.957 5.697 13.209 0.6441 -0.0732 -0.4552 8939TIP3 H183391 10.036 5.643 13.209 1.4904 0.9595 -3.4964 8939TIP3 H283392 9.973 5.764 13.142 -1.4488 2.3243 1.2165 8940TIP3 OH283393 5.374 0.346 8.587 -0.1201 0.5905 0.5848 8940TIP3 H183394 5.328 0.412 8.535 1.0903 -0.5191 -2.0589 8940TIP3 H283395 5.382 0.270 8.529 3.9250 0.2750 1.2820 8941TIP3 OH283396 2.510 10.926 9.755 -0.1760 -0.3471 -0.0755 8941TIP3 H183397 2.598 10.947 9.787 -0.1548 -1.4293 0.6102 8941TIP3 H283398 2.485 11.003 9.704 1.6796 -0.5333 -1.3608 8942TIP3 OH283399 6.973 8.691 11.565 -0.3243 0.0384 -0.8070 8942TIP3 H183400 7.049 8.659 11.516 0.1632 -0.7622 0.4366 8942TIP3 H283401 7.010 8.748 11.633 -0.5789 -1.9896 1.1441 8943TIP3 OH283402 10.363 2.733 9.161 0.0218 -0.6412 0.3203 8943TIP3 H183403 10.274 2.742 9.129 0.3829 1.2482 -0.2566 8943TIP3 H283404 10.393 2.649 9.126 -1.2514 -0.9255 -0.1291 8944TIP3 OH283405 2.804 4.486 3.645 0.4378 -0.1287 -0.1259 8944TIP3 H183406 2.775 4.418 3.706 1.9882 0.6451 1.5630 8944TIP3 H283407 2.898 4.491 3.658 0.4780 1.6772 -0.9064 8945TIP3 OH283408 7.590 0.491 12.356 0.0540 -0.1486 -0.0546 8945TIP3 H183409 7.648 0.422 12.387 -1.2557 -1.1683 0.1827 8945TIP3 H283410 7.557 0.459 12.272 0.0716 0.5674 -0.3450 8946TIP3 OH283411 0.149 1.654 2.297 -0.3052 0.4552 0.5671 8946TIP3 H183412 0.103 1.678 2.377 0.3290 -2.0523 1.7892 8946TIP3 H283413 0.083 1.609 2.244 0.1580 -1.2791 1.4047 8947TIP3 OH283414 0.597 2.493 12.035 0.4017 -0.0577 -0.1931 8947TIP3 H183415 0.650 2.482 12.113 1.0584 2.8679 -0.1368 8947TIP3 H283416 0.658 2.524 11.968 -0.6336 0.0480 -1.1205 8948TIP3 OH283417 4.962 2.733 1.501 -0.5036 -0.1209 0.0706 8948TIP3 H183418 5.007 2.798 1.447 -1.0215 2.0028 2.0573 8948TIP3 H283419 5.018 2.723 1.578 -1.7232 -0.0667 0.9771 8949TIP3 OH283420 5.057 2.368 10.406 0.2626 -0.0043 0.3919 8949TIP3 H183421 5.024 2.282 10.433 0.2775 -0.1702 -0.1058 8949TIP3 H283422 5.000 2.430 10.450 0.2361 -0.2697 0.7378 8950TIP3 OH283423 8.159 2.658 10.985 -0.4285 0.4560 -0.1266 8950TIP3 H183424 8.192 2.579 10.943 1.4621 2.2249 -2.2715 8950TIP3 H283425 8.212 2.729 10.948 -3.1224 2.9443 0.3427 8951TIP3 OH283426 5.085 0.447 12.681 -0.0233 0.0110 0.5024 8951TIP3 H183427 5.135 0.496 12.616 -0.0980 1.7081 1.6822 8951TIP3 H283428 4.997 0.440 12.643 0.8263 -2.5587 -1.3503 8952TIP3 OH283429 9.255 6.393 8.651 0.6969 -0.7963 -0.6329 8952TIP3 H183430 9.180 6.341 8.678 1.7303 -2.6455 -1.1142 8952TIP3 H283431 9.240 6.411 8.558 0.2418 0.0043 -0.4199 8953TIP3 OH283432 11.375 4.943 11.726 0.2394 -0.5648 -0.1912 8953TIP3 H183433 11.291 4.953 11.771 -0.0566 -1.1733 -0.5947 8953TIP3 H283434 11.419 5.027 11.739 1.4284 -1.5660 3.7218 8954TIP3 OH283435 5.453 7.308 12.441 0.3134 0.1334 0.0833 8954TIP3 H183436 5.421 7.355 12.365 -2.9534 -0.1367 1.1341 8954TIP3 H283437 5.447 7.216 12.417 0.3875 0.0777 0.2727 8955TIP3 OH283438 8.982 1.370 9.309 0.3182 -0.0960 -0.1534 8955TIP3 H183439 8.998 1.275 9.311 0.3459 -0.0842 0.9869 8955TIP3 H283440 8.927 1.386 9.386 -0.5177 0.6769 -0.9048 8956TIP3 OH283441 7.344 4.510 0.070 -0.2054 -0.1466 -0.2593 8956TIP3 H183442 7.351 4.572 -0.002 -1.4860 1.1751 0.7066 8956TIP3 H283443 7.373 4.559 0.147 -0.6771 -0.9258 0.4320 8957TIP3 OH283444 4.457 5.697 12.404 0.3911 0.2588 -0.1713 8957TIP3 H183445 4.519 5.763 12.435 1.0384 0.4205 -1.6972 8957TIP3 H283446 4.496 5.613 12.428 -0.4432 0.3940 1.7974 8958TIP3 OH283447 4.190 1.398 4.531 -0.2967 -0.6175 0.5910 8958TIP3 H183448 4.123 1.427 4.469 0.0913 -0.4286 0.2547 8958TIP3 H283449 4.187 1.464 4.601 -0.6671 -0.7772 0.7277 8959TIP3 OH283450 3.047 2.819 9.607 -0.0601 -0.7184 -0.1425 8959TIP3 H183451 2.975 2.775 9.652 -1.4262 0.2625 -1.2855 8959TIP3 H283452 3.018 2.910 9.599 1.9916 0.0747 0.7447 8960TIP3 OH283453 3.760 4.259 1.384 -0.1515 -0.0876 0.4698 8960TIP3 H183454 3.751 4.349 1.355 0.7728 -0.6563 -1.8170 8960TIP3 H283455 3.682 4.215 1.352 0.6848 -0.6365 -0.9180 8961TIP3 OH283456 10.731 10.497 12.555 0.2140 -0.0873 -0.3172 8961TIP3 H183457 10.761 10.499 12.646 0.4006 -2.2988 -0.2913 8961TIP3 H283458 10.783 10.428 12.513 -0.3410 0.4234 -1.9443 8962TIP3 OH283459 3.601 5.104 9.412 -0.1853 0.0166 -0.2856 8962TIP3 H183460 3.585 5.141 9.498 0.1478 -1.4658 0.4452 8962TIP3 H283461 3.672 5.157 9.376 -0.6567 0.9600 0.1175 8963TIP3 OH283462 7.302 3.726 0.456 -0.3256 -0.0008 -0.2339 8963TIP3 H183463 7.220 3.721 0.504 -0.6446 1.0646 -0.6304 8963TIP3 H283464 7.296 3.657 0.390 -0.9987 0.2014 -0.3893 8964TIP3 OH283465 3.417 2.530 11.649 -0.2247 0.1643 0.9130 8964TIP3 H183466 3.510 2.513 11.666 0.1650 0.8923 -0.4214 8964TIP3 H283467 3.382 2.555 11.735 1.1927 1.5295 1.1423 8965TIP3 OH283468 8.789 3.152 11.078 -0.4678 -0.2181 -0.3155 8965TIP3 H183469 8.875 3.192 11.093 0.2885 -1.3114 -1.5324 8965TIP3 H283470 8.790 3.073 11.131 -0.3114 -0.7509 -1.0965 8966TIP3 OH283471 10.304 7.326 11.980 0.0252 0.3593 0.4785 8966TIP3 H183472 10.250 7.386 12.031 -0.1512 -0.2732 1.0339 8966TIP3 H283473 10.266 7.240 11.994 1.7464 -0.2736 1.7224 8967TIP3 OH283474 10.134 5.634 8.521 -0.7790 -0.5917 0.4660 8967TIP3 H183475 10.142 5.700 8.451 -0.7243 1.3029 2.1467 8967TIP3 H283476 10.079 5.566 8.484 -0.8697 0.4213 -1.3812 8968TIP3 OH283477 10.564 9.437 2.345 0.3681 0.3130 -0.5407 8968TIP3 H183478 10.660 9.438 2.339 0.3635 -1.5495 -1.7657 8968TIP3 H283479 10.540 9.346 2.327 -1.6620 0.8273 -0.6356 8969TIP3 OH283480 0.580 4.586 13.268 0.1930 -0.6951 0.8340 8969TIP3 H183481 0.565 4.667 13.317 -0.0240 -0.3213 0.1657 8969TIP3 H283482 0.531 4.598 13.186 4.9734 1.2223 -2.1986 8970TIP3 OH283483 7.220 3.564 10.298 0.1010 0.0824 -0.1725 8970TIP3 H183484 7.176 3.597 10.376 -0.7063 1.2766 -1.1053 8970TIP3 H283485 7.313 3.581 10.314 -0.1375 1.1237 0.1477 8971TIP3 OH283486 10.492 9.537 12.853 0.5558 0.3207 0.0046 8971TIP3 H183487 10.557 9.604 12.877 -0.4477 0.3265 3.0542 8971TIP3 H283488 10.472 9.492 12.935 -1.1922 -1.6052 -1.3832 8972TIP3 OH283489 5.398 3.771 12.858 0.4207 0.2544 -0.0901 8972TIP3 H183490 5.344 3.699 12.891 1.3499 -0.2434 0.3838 8972TIP3 H283491 5.342 3.816 12.796 -0.3748 -0.5427 0.0279 8973TIP3 OH283492 3.575 9.880 0.089 -0.3210 -0.2405 0.1349 8973TIP3 H183493 3.595 9.968 0.121 -0.5410 -0.6531 1.4527 8973TIP3 H283494 3.636 9.823 0.136 0.9391 -0.6731 -1.8764 8974TIP3 OH283495 7.777 11.532 11.942 0.2514 0.5398 -0.1826 8974TIP3 H183496 7.708 11.574 11.994 0.1598 -0.7610 0.8062 8974TIP3 H283497 7.744 11.534 11.852 -0.9581 0.2279 0.2279 8975TIP3 OH283498 2.187 8.287 1.373 0.3754 0.4039 0.0802 8975TIP3 H183499 2.130 8.309 1.299 -0.3156 -0.7024 0.2709 8975TIP3 H283500 2.272 8.269 1.333 0.3199 1.0038 -0.3171 8976TIP3 OH283501 2.729 10.256 1.383 -0.0166 -0.1218 -0.7581 8976TIP3 H183502 2.684 10.261 1.467 -2.6440 0.1241 -2.0742 8976TIP3 H283503 2.716 10.165 1.354 0.1088 0.0147 -1.2577 8977TIP3 OH283504 0.795 3.294 1.606 0.4615 0.6022 0.5394 8977TIP3 H183505 0.725 3.358 1.593 0.3457 0.4322 0.3160 8977TIP3 H283506 0.803 3.286 1.701 1.5473 2.1161 0.6134 8978TIP3 OH283507 1.293 1.526 9.908 0.2201 0.2839 -0.2043 8978TIP3 H183508 1.237 1.450 9.923 0.8108 -0.4036 -1.3482 8978TIP3 H283509 1.233 1.600 9.908 -1.0212 -0.5654 -2.9679 8979TIP3 OH283510 8.206 1.408 12.792 0.2635 0.0069 0.0826 8979TIP3 H183511 8.149 1.468 12.841 0.9313 -1.1688 2.4179 8979TIP3 H283512 8.151 1.378 12.720 -0.8410 1.6638 0.1641 8980TIP3 OH283513 7.856 3.908 0.486 -0.0741 0.2522 -0.4685 8980TIP3 H183514 7.859 3.970 0.413 -0.5150 0.1108 -0.6139 8980TIP3 H283515 7.793 3.947 0.547 -4.0870 -2.1575 -2.6034 8981TIP3 OH283516 1.804 4.949 9.054 0.0927 -0.0768 -0.4697 8981TIP3 H183517 1.862 4.874 9.044 -0.1998 -0.1544 -1.7255 8981TIP3 H283518 1.719 4.919 9.020 -0.1185 0.7053 -0.6612 8982TIP3 OH283519 2.139 5.971 3.519 -0.0233 -0.3386 -0.4691 8982TIP3 H183520 2.216 6.004 3.474 1.0682 -0.7387 1.0438 8982TIP3 H283521 2.095 6.049 3.553 -0.9672 -0.0129 -2.2873 8983TIP3 OH283522 11.282 1.139 13.119 -0.2185 -0.0526 0.3741 8983TIP3 H183523 11.272 1.200 13.046 -0.0973 2.3895 2.2731 8983TIP3 H283524 11.194 1.126 13.152 -0.1010 0.0955 0.7460 8984TIP3 OH283525 8.580 9.427 1.625 -1.0873 -0.2170 -0.2215 8984TIP3 H183526 8.589 9.332 1.617 3.3766 0.0892 -1.0775 8984TIP3 H283527 8.597 9.446 1.717 -1.2208 -0.1716 -0.2052 8985TIP3 OH283528 4.354 3.712 8.763 -0.5348 0.2644 -0.2554 8985TIP3 H183529 4.327 3.780 8.825 -0.1823 -1.3038 1.7316 8985TIP3 H283530 4.301 3.636 8.787 -0.4007 -0.3901 -1.9346 8986TIP3 OH283531 1.466 8.411 13.223 -0.2333 0.1973 -0.4952 8986TIP3 H183532 1.415 8.383 13.147 -0.6107 -0.9841 0.1721 8986TIP3 H283533 1.410 8.473 13.269 0.0888 1.0947 -1.2910 8987TIP3 OH283534 2.452 7.499 10.497 0.2814 -0.0377 0.3717 8987TIP3 H183535 2.513 7.499 10.424 -1.7550 -1.7055 -1.4817 8987TIP3 H283536 2.401 7.579 10.485 -1.0406 -1.0172 -1.0615 8988TIP3 OH283537 1.720 5.203 11.680 -0.5001 0.2438 -0.3690 8988TIP3 H183538 1.680 5.284 11.712 -0.0203 0.0928 0.6520 8988TIP3 H283539 1.808 5.229 11.652 -1.1202 0.5022 -2.2590 8989TIP3 OH283540 10.821 10.240 4.451 -0.0689 -0.2245 0.1141 8989TIP3 H183541 10.885 10.206 4.389 -1.3164 -0.9082 -0.8409 8989TIP3 H283542 10.820 10.176 4.523 0.4363 -0.1174 0.2186 8990TIP3 OH283543 7.375 3.164 3.820 0.2154 -0.3429 -0.6607 8990TIP3 H183544 7.287 3.133 3.843 0.2358 -0.3883 -0.6441 8990TIP3 H283545 7.427 3.145 3.898 0.5739 -1.6624 -1.1856 8991TIP3 OH283546 9.542 5.534 10.056 0.0604 0.0949 -0.5130 8991TIP3 H183547 9.524 5.440 10.047 1.8576 -0.1002 -3.3603 8991TIP3 H283548 9.637 5.541 10.050 -0.0165 2.0992 -0.0768 8992TIP3 OH283549 6.180 3.060 0.360 0.1890 -0.1594 -0.0715 8992TIP3 H183550 6.200 2.982 0.412 -1.6654 -1.0696 -0.6196 8992TIP3 H283551 6.226 3.131 0.405 1.2249 -1.4126 0.9520 8993TIP3 OH283552 0.256 10.393 10.778 -0.0640 0.1074 -0.4580 8993TIP3 H183553 0.348 10.386 10.804 -0.4802 -1.7093 0.7530 8993TIP3 H283554 0.253 10.349 10.693 0.0605 -0.6731 -0.0747 8994TIP3 OH283555 0.872 3.651 13.287 -0.0576 0.6619 0.1261 8994TIP3 H183556 0.797 3.639 13.229 -0.0837 2.1411 -0.1885 8994TIP3 H283557 0.925 3.718 13.245 1.4531 -0.3317 0.3587 8995TIP3 OH283558 5.813 10.485 10.618 0.5068 0.9540 0.4815 8995TIP3 H183559 5.900 10.461 10.650 -0.2757 -1.3279 1.0842 8995TIP3 H283560 5.784 10.409 10.567 -0.5363 2.2914 -1.0432 8996TIP3 OH283561 7.878 7.975 10.745 -0.0738 -0.4576 -0.2512 8996TIP3 H183562 7.810 7.969 10.678 0.3634 -1.7734 -0.6080 8996TIP3 H283563 7.831 7.989 10.827 -0.5873 2.1178 -0.8815 8997TIP3 OH283564 5.492 4.989 9.402 0.5376 -0.4070 0.1361 8997TIP3 H183565 5.548 4.937 9.344 0.7821 -0.6001 0.5426 8997TIP3 H283566 5.413 4.936 9.414 0.9001 -0.8073 0.7668 8998TIP3 OH283567 7.962 1.573 13.369 0.4916 0.1772 -0.5499 8998TIP3 H183568 7.909 1.577 13.449 -0.4668 -0.6206 -1.1200 8998TIP3 H283569 7.928 1.644 13.314 0.6208 0.2250 -0.5690 8999TIP3 OH283570 4.124 0.840 13.490 -0.1419 -0.3058 0.0008 8999TIP3 H183571 4.148 0.753 13.457 3.7812 0.1127 1.1826 8999TIP3 H283572 4.162 0.900 13.426 -2.4492 0.6234 -0.5727 9000TIP3 OH283573 3.465 10.062 0.826 -0.3831 0.1953 -0.4148 9000TIP3 H183574 3.470 10.078 0.732 -0.1418 0.1547 -0.4096 9000TIP3 H283575 3.482 9.969 0.835 -1.0027 0.0807 -0.3794 9001TIP3 OH283576 6.786 10.245 9.682 -0.0345 0.1256 -0.3130 9001TIP3 H183577 6.815 10.176 9.623 0.1689 -0.1398 0.0903 9001TIP3 H283578 6.840 10.321 9.659 0.2229 -0.0507 -0.2934 9002TIP3 OH283579 3.833 4.297 13.437 0.2243 0.3542 0.3586 9002TIP3 H183580 3.796 4.377 13.474 -1.1386 0.6692 -1.5419 9002TIP3 H283581 3.891 4.264 13.506 -2.2174 0.7790 2.8279 9003TIP3 OH283582 0.682 0.712 10.543 0.6594 0.4343 0.2773 9003TIP3 H183583 0.764 0.672 10.573 1.3092 1.5360 0.0242 9003TIP3 H283584 0.707 0.799 10.514 -0.4288 0.3891 -0.8829 9004TIP3 OH283585 7.172 2.784 9.697 -0.5031 -0.3423 -0.1005 9004TIP3 H183586 7.237 2.832 9.749 0.2693 -0.5554 -0.8403 9004TIP3 H283587 7.202 2.794 9.607 -1.8776 0.1059 -0.5278 9005TIP3 OH283588 7.524 0.809 11.109 -0.1267 -0.6052 -0.2629 9005TIP3 H183589 7.504 0.895 11.147 -1.8662 -0.2257 -1.8817 9005TIP3 H283590 7.619 0.804 11.111 -0.0118 1.0959 0.4672 9006TIP3 OH283591 6.378 9.896 10.879 0.1688 -0.3296 -0.0752 9006TIP3 H183592 6.319 9.932 10.812 -0.0965 0.1524 0.4123 9006TIP3 H283593 6.460 9.945 10.866 -0.1888 0.4718 0.5816 9007TIP3 OH283594 10.154 0.753 10.032 -0.6607 -0.9017 0.2819 9007TIP3 H183595 10.142 0.804 10.112 1.3657 -0.1462 0.1842 9007TIP3 H283596 10.190 0.670 10.061 0.8276 -0.3363 0.1670 9008TIP3 OH283597 6.233 3.976 3.652 -0.5350 0.3646 0.5153 9008TIP3 H183598 6.280 3.896 3.673 -0.7834 -0.0541 -0.4492 9008TIP3 H283599 6.144 3.961 3.684 -0.1338 1.0092 2.0044 9009TIP3 OH283600 3.657 10.844 10.753 -0.0903 -0.5739 0.1778 9009TIP3 H183601 3.705 10.914 10.711 -0.2018 -0.7689 -0.2870 9009TIP3 H283602 3.677 10.852 10.846 0.7607 -0.5961 0.0027 9010TIP3 OH283603 7.450 6.110 2.572 0.1368 -0.1648 0.3018 9010TIP3 H183604 7.495 6.044 2.625 3.0359 1.7561 0.4860 9010TIP3 H283605 7.429 6.180 2.635 -0.8304 0.0769 -0.2748 9011TIP3 OH283606 5.998 1.641 12.281 0.4923 -0.1828 0.0311 9011TIP3 H183607 5.975 1.548 12.287 1.3595 -0.4491 -0.5700 9011TIP3 H283608 6.025 1.653 12.190 -0.8755 0.9694 -0.2562 9012TIP3 OH283609 0.010 3.316 9.127 -0.3648 0.4725 0.7077 9012TIP3 H183610 0.092 3.322 9.176 0.0726 -0.3924 0.1175 9012TIP3 H283611 0.034 3.268 9.047 -1.4702 0.1139 0.5808 9013TIP3 OH283612 7.607 1.587 3.359 -0.0340 0.3235 0.1968 9013TIP3 H183613 7.652 1.671 3.356 -2.3807 1.6312 -0.5834 9013TIP3 H283614 7.652 1.534 3.292 0.2828 1.5971 -0.6346 9014TIP3 OH283615 8.398 10.317 1.107 0.2618 0.3155 -0.5726 9014TIP3 H183616 8.319 10.352 1.148 0.7717 -0.4552 1.1664 9014TIP3 H283617 8.367 10.269 1.031 -0.8502 0.7213 -0.3883 9015TIP3 OH283618 5.931 8.567 12.841 0.0803 -0.4585 -0.6789 9015TIP3 H183619 5.899 8.641 12.790 0.9582 -0.6043 -1.4584 9015TIP3 H283620 5.882 8.492 12.807 2.0243 -0.9001 -2.7647 9016TIP3 OH283621 1.916 7.724 11.156 0.1901 -0.8487 -0.0183 9016TIP3 H183622 1.850 7.658 11.180 0.6729 -0.8917 1.2825 9016TIP3 H283623 1.906 7.793 11.222 0.3268 -0.0470 -0.8136 9017TIP3 OH283624 7.559 4.956 13.372 0.0188 0.1792 0.2310 9017TIP3 H183625 7.640 4.965 13.423 0.2802 1.8509 -0.4178 9017TIP3 H283626 7.502 5.025 13.405 0.4594 1.7729 -2.1597 9018TIP3 OH283627 9.059 8.061 12.217 0.5598 0.6083 -0.8212 9018TIP3 H183628 9.020 8.023 12.138 -0.5860 1.9744 -0.9454 9018TIP3 H283629 8.995 8.043 12.286 1.1116 0.2706 -0.3838 9019TIP3 OH283630 4.763 4.101 2.383 -0.8394 -0.3163 0.4704 9019TIP3 H183631 4.765 4.048 2.463 -0.3120 0.4737 0.9960 9019TIP3 H283632 4.784 4.040 2.313 -0.8317 -0.9188 0.9918 9020TIP3 OH283633 6.370 11.238 1.941 -0.2274 -0.3908 -0.2307 9020TIP3 H183634 6.348 11.237 2.035 0.0951 -1.7537 -0.1557 9020TIP3 H283635 6.398 11.328 1.925 -1.1565 0.1089 0.7737 9021TIP3 OH283636 2.058 6.524 12.202 1.0339 0.2155 -0.1366 9021TIP3 H183637 1.963 6.522 12.207 0.8688 -1.0948 -2.3180 9021TIP3 H283638 2.081 6.616 12.197 -0.0282 0.5799 1.1820 9022TIP3 OH283639 5.746 1.584 9.595 0.0051 0.5478 -0.3463 9022TIP3 H183640 5.660 1.618 9.570 0.1142 0.1917 -1.2688 9022TIP3 H283641 5.808 1.651 9.565 0.0768 0.5996 -0.0834 9023TIP3 OH283642 5.772 10.723 12.542 0.6442 0.7325 -0.4822 9023TIP3 H183643 5.853 10.703 12.496 0.6678 0.6548 -0.4085 9023TIP3 H283644 5.709 10.744 12.474 -0.0822 -1.9874 -0.7588 9024TIP3 OH283645 8.263 0.259 13.148 -0.0609 0.2581 0.1614 9024TIP3 H183646 8.325 0.274 13.220 0.9337 -2.8867 0.1554 9024TIP3 H283647 8.222 0.175 13.170 -0.9111 0.0075 -2.1356 9025TIP3 OH283648 0.461 2.154 0.393 0.2315 0.6081 0.7093 9025TIP3 H183649 0.527 2.136 0.327 -1.9727 -0.9896 -1.2084 9025TIP3 H283650 0.404 2.219 0.353 -1.6685 -1.0640 0.5740 9026TIP3 OH283651 8.243 11.527 12.589 0.1797 -0.1636 -0.5712 9026TIP3 H183652 8.208 11.467 12.523 -0.0556 -1.1280 0.4062 9026TIP3 H283653 8.218 11.489 12.673 1.2555 0.5550 0.1108 9027TIP3 OH283654 1.596 4.759 10.190 0.1880 -0.2174 -0.6620 9027TIP3 H183655 1.608 4.670 10.223 -0.8533 -2.0710 -4.7231 9027TIP3 H283656 1.515 4.789 10.232 0.5525 -1.1102 0.7653 9028TIP3 OH283657 2.740 1.235 10.149 0.6710 -0.2582 -0.0455 9028TIP3 H183658 2.802 1.243 10.222 -0.5670 -1.1557 1.1631 9028TIP3 H283659 2.728 1.140 10.138 -0.4948 -0.1061 -0.2291 9029TIP3 OH283660 1.665 3.850 11.136 -0.3417 0.5201 -0.3364 9029TIP3 H183661 1.699 3.826 11.049 0.4036 -0.5598 0.2224 9029TIP3 H283662 1.578 3.810 11.140 -0.1898 0.1778 -0.4199 9030TIP3 OH283663 11.202 8.856 10.790 -0.5999 -0.1316 -0.0716 9030TIP3 H183664 11.267 8.888 10.728 -1.2942 1.1844 -0.1418 9030TIP3 H283665 11.169 8.775 10.750 0.5134 -0.4646 -0.3427 9031TIP3 OH283666 7.689 10.522 10.071 -0.1875 -0.1206 -0.6157 9031TIP3 H183667 7.647 10.507 9.987 -1.1740 0.0558 -0.1593 9031TIP3 H283668 7.728 10.609 10.063 1.3692 -0.8516 -1.5412 9032TIP3 OH283669 1.137 0.792 2.804 -0.5686 0.5825 0.0240 9032TIP3 H183670 1.053 0.831 2.781 -0.3937 1.0309 0.1325 9032TIP3 H283671 1.178 0.856 2.862 1.1773 1.8381 -2.4190 9033TIP3 OH283672 2.345 3.779 11.362 0.4800 -0.6121 -0.0573 9033TIP3 H183673 2.355 3.827 11.444 -0.7514 -0.9937 0.3333 9033TIP3 H283674 2.256 3.743 11.365 0.5949 -1.0669 -1.3273 9034TIP3 OH283675 5.838 7.993 9.999 -0.1870 0.7287 -0.1672 9034TIP3 H183676 5.806 7.946 9.922 -0.7312 1.1207 -0.1886 9034TIP3 H283677 5.825 7.932 10.072 2.8364 -0.7534 -0.6892 9035TIP3 OH283678 8.549 -0.026 3.356 -0.2084 -0.2501 -0.3994 9035TIP3 H183679 8.574 0.049 3.411 0.0446 -0.8188 0.2902 9035TIP3 H283680 8.519 0.013 3.274 0.5562 0.5770 -0.3072 9036TIP3 OH283681 10.231 3.107 10.875 0.4334 -0.1684 0.0400 9036TIP3 H183682 10.136 3.114 10.867 0.4983 1.7231 0.4837 9036TIP3 H283683 10.265 3.143 10.793 0.7929 -0.1408 0.2008 9037TIP3 OH283684 7.147 10.083 0.601 -0.3922 0.1321 0.8636 9037TIP3 H183685 7.139 10.138 0.523 -0.6007 -0.2994 0.5820 9037TIP3 H283686 7.088 10.123 0.665 0.4988 1.0597 1.1375 9038TIP3 OH283687 4.869 10.634 11.392 -0.4644 0.4847 0.3649 9038TIP3 H183688 4.777 10.660 11.401 -0.5816 1.2840 -2.1499 9038TIP3 H283689 4.873 10.590 11.307 1.2271 -0.9516 1.1251 9039TIP3 OH283690 5.024 1.244 13.466 0.2002 -0.5745 0.2973 9039TIP3 H183691 5.066 1.239 13.380 0.8048 0.0412 0.5445 9039TIP3 H283692 4.966 1.169 13.469 -0.0970 -0.4036 -0.7919 9040TIP3 OH283693 6.448 5.440 9.757 -0.0086 0.2365 0.1281 9040TIP3 H183694 6.478 5.351 9.773 0.4363 0.0936 -1.3247 9040TIP3 H283695 6.523 5.495 9.780 1.1092 -0.0506 -2.4656 9041TIP3 OH283696 10.177 10.750 11.016 0.0291 0.0973 -1.0956 9041TIP3 H183697 10.212 10.681 10.960 -1.5166 -0.7794 -1.0310 9041TIP3 H283698 10.105 10.709 11.063 0.9538 0.9415 1.1906 9042TIP3 OH283699 7.450 0.085 0.193 -0.2311 -0.5935 0.3238 9042TIP3 H183700 7.533 0.060 0.233 -0.4256 -1.1324 0.3976 9042TIP3 H283701 7.384 0.034 0.239 -0.5269 -0.7238 -0.2289 9043TIP3 OH283702 5.883 2.871 1.744 -0.5105 -0.4705 -0.2127 9043TIP3 H183703 5.850 2.783 1.727 1.1403 -1.0249 -0.6964 9043TIP3 H283704 5.904 2.907 1.658 -3.5766 1.4825 -0.3217 9044TIP3 OH283705 3.619 7.413 2.867 0.1799 -0.2405 -0.5093 9044TIP3 H183706 3.624 7.485 2.930 -2.8338 -0.5366 0.2274 9044TIP3 H283707 3.658 7.338 2.913 -4.1047 -1.1197 2.3189 9045TIP3 OH283708 5.531 2.262 12.692 -0.1431 -0.7285 0.3334 9045TIP3 H183709 5.499 2.352 12.687 1.3339 -0.1080 1.3806 9045TIP3 H283710 5.589 2.254 12.616 2.5501 0.4648 2.0863 9046TIP3 OH283711 8.191 5.970 9.242 -0.2911 0.3934 -0.0177 9046TIP3 H183712 8.099 5.963 9.218 -0.5372 2.5741 0.0585 9046TIP3 H283713 8.238 5.963 9.159 -0.4838 -0.9778 -0.0277 9047TIP3 OH283714 5.068 9.062 11.811 0.9625 0.2614 -0.4303 9047TIP3 H183715 5.017 9.061 11.730 0.5966 1.8265 -0.2473 9047TIP3 H283716 5.159 9.054 11.782 0.7579 -0.4692 -0.8962 9048TIP3 OH283717 1.490 10.719 13.172 0.3309 -0.2979 -0.2801 9048TIP3 H183718 1.524 10.807 13.154 1.2807 -0.9890 -2.1002 9048TIP3 H283719 1.568 10.667 13.192 -0.2004 -0.8086 0.5505 9049TIP3 OH283720 0.395 6.380 12.473 -0.8091 0.5302 0.1162 9049TIP3 H183721 0.352 6.384 12.388 1.2214 4.0731 -0.9439 9049TIP3 H283722 0.437 6.294 12.475 -3.5383 -0.9427 -0.9477 9050TIP3 OH283723 9.787 3.028 8.921 -0.1416 0.3066 -0.0223 9050TIP3 H183724 9.768 2.945 8.878 1.1783 -1.7242 2.9675 9050TIP3 H283725 9.861 3.064 8.873 0.9485 -1.5953 0.1169 9051TIP3 OH283726 1.204 4.367 1.926 0.1215 -0.0866 0.6368 9051TIP3 H183727 1.272 4.317 1.882 -0.1422 -0.9616 1.2040 9051TIP3 H283728 1.126 4.355 1.871 0.7464 2.2357 -0.9147 9052TIP3 OH283729 2.450 2.697 11.114 0.2916 -0.5849 -0.3602 9052TIP3 H183730 2.540 2.679 11.143 0.2018 0.5845 0.7491 9052TIP3 H283731 2.420 2.615 11.078 1.5888 -1.1936 -0.1291 9053TIP3 OH283732 1.281 10.337 1.397 0.3986 -0.2838 0.2933 9053TIP3 H183733 1.357 10.331 1.454 0.4750 0.1542 0.2410 9053TIP3 H283734 1.250 10.247 1.388 1.8291 -0.7032 -0.9461 9054TIP3 OH283735 3.625 8.452 10.592 -0.5346 -0.4628 0.4455 9054TIP3 H183736 3.613 8.509 10.516 -0.5337 0.3377 1.0323 9054TIP3 H283737 3.600 8.506 10.667 -0.7273 -1.3014 1.0031 9055TIP3 OH283738 3.196 3.069 3.325 -0.2256 0.2665 0.0890 9055TIP3 H183739 3.238 3.024 3.252 -0.8488 0.0880 -0.1626 9055TIP3 H283740 3.179 3.000 3.389 -0.7748 0.2109 -0.1092 9056TIP3 OH283741 4.779 2.018 4.633 -0.4493 0.4310 -0.0113 9056TIP3 H183742 4.777 1.975 4.719 -0.8518 1.6979 0.6506 9056TIP3 H283743 4.771 1.947 4.570 -0.5075 -0.5015 1.0196 9057TIP3 OH283744 2.104 4.312 3.886 0.0174 -0.0172 -0.1055 9057TIP3 H183745 2.073 4.402 3.897 -2.5493 -0.7432 -0.8379 9057TIP3 H283746 2.199 4.320 3.888 -0.0663 2.9630 -1.8351 9058TIP3 OH283747 5.719 11.070 12.277 1.2698 -0.0216 -0.0562 9058TIP3 H183748 5.652 11.136 12.296 0.3126 -0.6545 -1.1091 9058TIP3 H283749 5.681 11.017 12.208 2.2698 -1.3197 0.3516 9059TIP3 OH283750 10.157 2.393 12.445 0.3119 0.0095 0.2324 9059TIP3 H183751 10.208 2.435 12.514 1.3406 -0.0044 -0.5059 9059TIP3 H283752 10.147 2.460 12.378 -0.7679 0.0509 0.4184 9060TIP3 OH283753 0.336 2.486 12.371 -0.3772 -0.1027 0.1127 9060TIP3 H183754 0.368 2.561 12.321 1.1010 -1.7079 -1.4750 9060TIP3 H283755 0.267 2.448 12.316 -0.9061 -0.1116 0.7675 9061TIP3 OH283756 0.539 2.727 11.876 0.2467 -0.5430 -0.1858 9061TIP3 H183757 0.626 2.689 11.860 0.1112 -0.6049 -0.8182 9061TIP3 H283758 0.525 2.786 11.801 0.8219 1.4389 1.1991 9062TIP3 OH283759 11.338 2.750 11.148 0.4118 0.8234 -0.7262 9062TIP3 H183760 11.312 2.673 11.098 0.7692 -0.1652 0.5749 9062TIP3 H283761 11.256 2.790 11.176 0.1371 -1.4419 2.0968 9063TIP3 OH283762 7.597 1.296 4.188 -0.1968 -0.6640 -0.5183 9063TIP3 H183763 7.512 1.327 4.157 -0.3639 -1.0689 -0.4712 9063TIP3 H283764 7.653 1.301 4.111 -0.6267 -1.7211 -0.9205 9064TIP3 OH283765 10.680 5.189 1.990 0.3713 0.2403 -0.4353 9064TIP3 H183766 10.675 5.207 1.896 1.1750 0.2770 -0.4740 9064TIP3 H283767 10.735 5.111 1.997 1.4264 1.0102 0.0882 9065TIP3 OH283768 1.956 4.286 0.523 0.6715 -0.2176 0.0711 9065TIP3 H183769 1.916 4.327 0.600 1.5164 -2.1798 1.6566 9065TIP3 H283770 2.050 4.300 0.534 0.8723 -1.3206 -0.0557 9066TIP3 OH283771 2.991 2.369 2.264 0.2588 0.1071 0.3195 9066TIP3 H183772 3.079 2.378 2.302 -0.4546 0.4685 2.0062 9066TIP3 H283773 2.955 2.458 2.267 -0.2387 -0.0744 -0.1497 9067TIP3 OH283774 5.720 7.370 10.039 0.0141 -0.1720 0.2625 9067TIP3 H183775 5.713 7.453 9.992 0.3868 0.4500 1.2598 9067TIP3 H283776 5.731 7.395 10.131 -0.8636 -1.3495 0.7214 9068TIP3 OH283777 0.686 5.661 3.860 -0.0550 0.1185 1.0473 9068TIP3 H183778 0.702 5.575 3.899 -0.4107 -0.5231 -0.1985 9068TIP3 H283779 0.680 5.720 3.936 1.3200 -0.7373 1.8711 9069TIP3 OH283780 1.962 1.614 0.603 0.6687 -0.0407 -0.7794 9069TIP3 H183781 1.874 1.620 0.566 0.5924 0.2026 -0.5589 9069TIP3 H283782 2.016 1.580 0.531 0.5621 0.6058 -1.1721 9070TIP3 OH283783 5.047 7.471 8.843 0.5083 -0.4587 -0.0325 9070TIP3 H183784 5.103 7.401 8.809 0.0436 -1.2024 0.6856 9070TIP3 H283785 4.959 7.433 8.840 0.0652 0.6029 -0.9313 9071TIP3 OH283786 8.849 5.089 2.675 0.0025 0.0908 0.5052 9071TIP3 H183787 8.901 5.170 2.679 1.1036 -0.5730 0.1872 9071TIP3 H283788 8.913 5.019 2.691 -0.6646 -0.8137 -0.6161 9072TIP3 OH283789 10.496 6.065 9.314 -0.1876 -0.6782 -0.0132 9072TIP3 H183790 10.525 5.975 9.332 -1.2712 -1.5225 -2.1888 9072TIP3 H283791 10.474 6.101 9.400 1.6056 -1.9908 1.0532 9073TIP3 OH283792 3.482 5.704 13.379 -0.5915 -0.2620 -0.4927 9073TIP3 H183793 3.396 5.701 13.338 -1.2147 0.0273 0.7290 9073TIP3 H283794 3.501 5.798 13.388 -1.3169 -0.2515 1.4922 9074TIP3 OH283795 3.424 0.112 9.630 0.5507 0.2480 0.1579 9074TIP3 H183796 3.388 0.164 9.702 0.7013 2.1749 -1.0791 9074TIP3 H283797 3.519 0.125 9.636 0.5563 0.5353 -0.4463 9075TIP3 OH283798 0.338 3.408 2.006 -0.1488 0.0218 0.2014 9075TIP3 H183799 0.295 3.394 2.090 0.5946 -0.1161 0.5705 9075TIP3 H283800 0.323 3.328 1.957 -1.2775 0.4184 -0.1112 9076TIP3 OH283801 9.031 0.641 3.220 -0.7327 -0.3788 0.4834 9076TIP3 H183802 9.114 0.682 3.195 -0.8681 0.1920 0.9254 9076TIP3 H283803 9.009 0.683 3.303 -1.9210 0.1408 -0.0708 9077TIP3 OH283804 5.109 1.982 4.302 0.0334 -0.6303 0.3358 9077TIP3 H183805 5.071 1.965 4.388 -0.5936 0.6345 0.3163 9077TIP3 H283806 5.188 2.033 4.320 -0.2133 -0.1795 0.1499 9078TIP3 OH283807 9.957 2.879 9.630 0.4117 0.3061 -0.2905 9078TIP3 H183808 9.873 2.871 9.584 -0.2526 -1.5796 1.1450 9078TIP3 H283809 10.011 2.810 9.593 0.6243 0.1920 0.2256 9079TIP3 OH283810 7.090 9.039 10.541 -0.0869 -0.3592 0.3376 9079TIP3 H183811 7.059 9.129 10.530 -0.3867 -0.4753 0.2200 9079TIP3 H283812 7.014 8.992 10.577 0.3938 -0.3254 1.4482 9080TIP3 OH283813 7.071 9.828 11.500 -0.0366 0.3048 -0.0269 9080TIP3 H183814 7.146 9.826 11.559 -0.7818 -1.3672 0.9278 9080TIP3 H283815 7.016 9.899 11.534 -0.3827 -0.5318 1.2520 9081TIP3 OH283816 4.503 4.066 8.725 0.0822 -0.6866 -0.4407 9081TIP3 H183817 4.559 4.002 8.768 2.7037 0.4943 -1.8396 9081TIP3 H283818 4.459 4.017 8.656 1.3224 -1.2154 -0.8863 9082TIP3 OH283819 2.293 8.090 0.205 -0.5845 0.9692 0.1932 9082TIP3 H183820 2.202 8.061 0.215 -0.2678 0.3997 1.5512 9082TIP3 H283821 2.344 8.031 0.261 0.6263 1.2959 -0.5309 9083TIP3 OH283822 5.392 3.359 0.750 0.5455 0.0323 0.2368 9083TIP3 H183823 5.481 3.340 0.781 0.9678 1.1288 -0.2320 9083TIP3 H283824 5.372 3.289 0.688 1.9723 0.9472 -1.3291 9084TIP3 OH283825 1.998 1.973 11.032 -0.0791 0.0993 0.1482 9084TIP3 H183826 2.014 2.063 11.060 -0.2104 -0.0908 0.8419 9084TIP3 H283827 2.015 1.974 10.938 -0.0811 0.8491 0.1516 9085TIP3 OH283828 2.247 8.019 9.252 -0.3661 0.1056 -0.1272 9085TIP3 H183829 2.224 8.104 9.214 -2.3184 -0.7303 -0.9544 9085TIP3 H283830 2.264 7.963 9.177 -1.7783 -0.9048 0.2614 9086TIP3 OH283831 5.874 2.152 12.301 -0.0541 0.0867 -0.0847 9086TIP3 H183832 5.823 2.098 12.241 1.4322 0.3910 -1.7200 9086TIP3 H283833 5.959 2.108 12.306 -0.2738 -0.1698 2.2054 9087TIP3 OH283834 5.190 2.230 0.162 -0.0665 -0.2794 -0.0568 9087TIP3 H183835 5.237 2.311 0.144 -3.6732 1.3897 -3.5947 9087TIP3 H283836 5.152 2.243 0.249 3.3324 -0.5107 1.6287 9088TIP3 OH283837 1.795 0.836 9.215 0.2994 -0.4595 0.0063 9088TIP3 H183838 1.700 0.842 9.230 0.1280 -0.6567 -0.9387 9088TIP3 H283839 1.830 0.918 9.250 0.1364 -1.4425 2.7660 9089TIP3 OH283840 3.484 5.340 10.654 -0.4184 0.4013 -0.1476 9089TIP3 H183841 3.473 5.412 10.591 -2.7326 0.2210 -0.0307 9089TIP3 H283842 3.515 5.266 10.602 -1.7334 0.4254 -1.0034 9090TIP3 OH283843 9.923 1.394 11.161 0.0969 0.2556 0.0033 9090TIP3 H183844 9.885 1.361 11.079 -1.1684 -0.7829 0.9788 9090TIP3 H283845 9.865 1.464 11.188 1.7034 2.0963 -1.0406 9091TIP3 OH283846 3.214 4.453 11.539 0.5133 0.4107 -0.0646 9091TIP3 H183847 3.264 4.420 11.614 0.3230 0.5246 0.1169 9091TIP3 H283848 3.280 4.482 11.477 0.6801 -0.4454 -0.2910 9092TIP3 OH283849 1.574 0.733 10.882 0.3328 -0.5324 -0.1554 9092TIP3 H183850 1.518 0.811 10.880 1.2604 0.1581 0.1531 9092TIP3 H283851 1.658 0.765 10.916 0.9264 -1.5433 -0.6463 9093TIP3 OH283852 2.669 3.357 12.200 0.2591 0.3719 -0.5149 9093TIP3 H183853 2.749 3.400 12.170 1.8218 -1.0430 1.3137 9093TIP3 H283854 2.637 3.412 12.271 -0.1372 0.6765 -0.9214 9094TIP3 OH283855 9.010 3.715 9.661 0.1855 0.4467 0.0226 9094TIP3 H183856 9.009 3.637 9.606 2.1588 1.7788 -2.1014 9094TIP3 H283857 9.062 3.690 9.738 1.9685 -0.0064 -1.2674 9095TIP3 OH283858 7.629 6.905 11.212 -0.3449 -0.3605 -0.2389 9095TIP3 H183859 7.631 6.986 11.160 0.2463 -0.0262 0.3021 9095TIP3 H283860 7.691 6.847 11.169 0.4937 0.0833 0.3556 9096TIP3 OH283861 2.686 3.117 13.591 -0.4314 0.0647 -0.3248 9096TIP3 H183862 2.647 3.188 13.540 -0.2494 0.9500 0.7154 9096TIP3 H283863 2.769 3.100 13.547 -1.2538 -0.7416 -1.6197 9097TIP3 OH283864 3.510 2.598 12.744 0.1062 -0.3251 -0.3679 9097TIP3 H183865 3.457 2.536 12.794 -1.5422 0.3058 -1.2394 9097TIP3 H283866 3.497 2.682 12.787 -1.2619 0.2092 -1.7047 9098TIP3 OH283867 4.849 8.683 9.949 0.0544 0.1605 -0.1986 9098TIP3 H183868 4.776 8.668 10.009 1.2463 -0.1810 1.2295 9098TIP3 H283869 4.822 8.758 9.896 -2.1604 -1.1639 -1.1245 9099TIP3 OH283870 2.201 1.529 13.527 0.1814 0.4050 0.1337 9099TIP3 H183871 2.293 1.538 13.549 -0.3599 -0.1744 3.0050 9099TIP3 H283872 2.182 1.436 13.537 -0.4799 0.2872 -1.7225 9100TIP3 OH283873 3.563 3.249 11.342 0.2027 -0.2623 -0.0911 9100TIP3 H183874 3.520 3.234 11.427 -0.5860 -0.3523 -0.5001 9100TIP3 H283875 3.653 3.220 11.356 -0.1984 -1.3493 0.4014 9101TIP3 OH283876 5.465 6.871 3.613 0.1469 0.0930 0.1274 9101TIP3 H183877 5.408 6.816 3.559 -0.1278 -0.6217 1.1333 9101TIP3 H283878 5.434 6.859 3.702 1.9901 -0.4763 0.7358 9102TIP3 OH283879 10.180 3.829 9.704 0.1978 -0.0169 0.5492 9102TIP3 H183880 10.130 3.810 9.624 -1.2641 0.0367 1.4200 9102TIP3 H283881 10.261 3.780 9.693 0.0122 -0.0384 -0.9595 9103TIP3 OH283882 11.549 0.311 8.655 0.1966 0.0473 -0.0753 9103TIP3 H183883 11.593 0.240 8.702 0.2369 0.4235 0.4684 9103TIP3 H283884 11.459 0.280 8.643 0.9499 -1.4224 -2.6363 9104TIP3 OH283885 6.391 10.315 9.237 0.7068 0.0275 0.4818 9104TIP3 H183886 6.342 10.297 9.158 -0.6623 -1.6955 1.6355 9104TIP3 H283887 6.465 10.368 9.208 -0.0238 -0.1096 -1.8365 9105TIP3 OH283888 1.989 0.873 12.798 0.0453 -0.3036 -0.1442 9105TIP3 H183889 1.909 0.821 12.784 0.0574 -0.5577 0.6850 9105TIP3 H283890 2.057 0.823 12.754 -0.2681 -0.0349 -0.9425 9106TIP3 OH283891 0.842 1.548 9.148 0.1108 0.4489 -0.0766 9106TIP3 H183892 0.759 1.594 9.136 0.1217 0.7060 0.7406 9106TIP3 H283893 0.854 1.545 9.243 0.5010 -0.5532 -0.1392 9107TIP3 OH283894 8.669 5.938 12.931 0.2502 0.1626 0.3446 9107TIP3 H183895 8.673 6.000 13.003 1.7518 0.6283 -0.0992 9107TIP3 H283896 8.577 5.936 12.906 0.1640 2.4159 0.2215 9108TIP3 OH283897 9.966 7.570 8.886 0.3288 0.3627 -0.0471 9108TIP3 H183898 10.047 7.582 8.835 -0.3893 -0.3046 -1.3866 9108TIP3 H283899 9.987 7.498 8.947 0.7056 0.0930 -0.4849 9109TIP3 OH283900 3.286 0.321 12.008 -0.8130 -0.0721 0.1667 9109TIP3 H183901 3.278 0.413 11.982 0.2541 0.1312 0.4980 9109TIP3 H283902 3.308 0.275 11.927 1.0748 0.3452 0.4075 9110TIP3 OH283903 2.633 0.425 9.549 -0.5424 0.4603 -0.2106 9110TIP3 H183904 2.717 0.437 9.504 -0.8545 0.0441 -0.9319 9110TIP3 H283905 2.571 0.474 9.495 -0.9923 -0.3809 -0.4767 9111TIP3 OH283906 4.144 6.740 10.440 0.1013 -0.6267 -0.1625 9111TIP3 H183907 4.228 6.728 10.485 0.3534 3.0098 0.6904 9111TIP3 H283908 4.164 6.722 10.348 2.3465 1.5303 -0.2169 9112TIP3 OH283909 3.927 3.720 10.053 0.1236 0.3070 -0.3485 9112TIP3 H183910 3.888 3.654 9.997 -0.2771 -0.6293 0.9824 9112TIP3 H283911 4.007 3.679 10.086 -0.1207 0.4751 0.4732 9113TIP3 OH283912 1.938 11.446 1.737 0.5194 0.0100 -0.1324 9113TIP3 H183913 1.921 11.539 1.719 2.4307 0.2750 -0.7514 9113TIP3 H283914 1.934 11.439 1.832 0.0015 0.6499 -0.1009 9114TIP3 OH283915 1.371 4.278 0.331 -0.0729 0.6824 -0.6554 9114TIP3 H183916 1.429 4.354 0.336 0.3644 0.2804 1.3646 9114TIP3 H283917 1.355 4.255 0.422 -0.6792 -1.2999 -1.2244 9115TIP3 OH283918 4.361 0.508 1.633 0.4717 0.1608 0.0525 9115TIP3 H183919 4.342 0.577 1.696 -0.1900 0.1967 -0.1748 9115TIP3 H283920 4.453 0.486 1.648 0.8523 1.4680 -0.2406 9116TIP3 OH283921 6.888 2.792 8.236 0.1220 -0.4319 -0.1979 9116TIP3 H183922 6.808 2.832 8.270 0.9448 0.3363 0.9198 9116TIP3 H283923 6.940 2.866 8.203 0.8169 -0.7947 0.0662 9117TIP3 OH283924 7.094 7.191 9.398 0.0544 -0.7466 -0.3152 9117TIP3 H183925 7.185 7.201 9.427 -0.2846 0.0566 0.5182 9117TIP3 H283926 7.058 7.122 9.455 -0.6140 0.8374 1.2690 9118TIP3 OH283927 0.824 0.498 10.757 0.9769 0.0440 0.0870 9118TIP3 H183928 0.812 0.513 10.851 -0.0356 1.4462 -0.2414 9118TIP3 H283929 0.913 0.464 10.750 1.3312 0.5928 1.4871 9119TIP3 OH283930 3.207 6.599 10.034 -0.2361 0.1688 -0.0733 9119TIP3 H183931 3.236 6.628 10.120 0.0449 2.2248 -0.8031 9119TIP3 H283932 3.142 6.664 10.007 1.8680 1.4014 -2.6415 9120TIP3 OH283933 0.247 6.608 9.294 0.0748 -0.1682 -1.0403 9120TIP3 H183934 0.340 6.628 9.284 0.0574 0.0669 -0.7341 9120TIP3 H283935 0.202 6.685 9.260 -0.0208 -0.5269 -1.7528 9121TIP3 OH283936 11.367 9.249 4.487 -0.3682 -0.0265 -0.1627 9121TIP3 H183937 11.341 9.165 4.448 -2.6836 0.2493 0.6033 9121TIP3 H283938 11.396 9.226 4.575 -1.2251 -0.0474 0.1306 9122TIP3 OH283939 7.116 3.181 11.106 -0.4894 0.4714 0.2366 9122TIP3 H183940 7.107 3.087 11.124 -0.4976 0.1500 -1.3144 9122TIP3 H283941 7.038 3.220 11.145 0.6386 0.1992 2.9949 9123TIP3 OH283942 2.068 2.737 0.100 0.5616 -0.3843 0.1504 9123TIP3 H183943 1.986 2.783 0.117 -0.4224 -1.9349 -0.1879 9123TIP3 H283944 2.065 2.661 0.158 2.0898 -0.1204 0.6206 9124TIP3 OH283945 1.639 6.061 13.026 -0.3730 0.5401 -0.5399 9124TIP3 H183946 1.549 6.083 13.003 -0.3730 0.5039 -0.5732 9124TIP3 H283947 1.664 5.992 12.965 0.1424 1.4923 -1.4416 9125TIP3 OH283948 8.268 4.165 13.294 0.2849 0.5283 0.5226 9125TIP3 H183949 8.259 4.091 13.235 -1.2884 -0.8699 2.3774 9125TIP3 H283950 8.350 4.148 13.342 0.4273 0.5133 0.2744 9126TIP3 OH283951 5.003 7.521 10.488 -0.4507 -0.2109 0.1793 9126TIP3 H183952 5.052 7.468 10.425 -0.9141 0.7409 -1.0242 9126TIP3 H283953 5.040 7.497 10.573 1.7347 0.0894 -0.6238 9127TIP3 OH283954 0.380 11.360 2.257 0.0154 0.3568 -0.7632 9127TIP3 H183955 0.406 11.324 2.342 -1.9784 -0.2922 -0.3884 9127TIP3 H283956 0.428 11.306 2.194 -0.0749 -0.5305 -0.0997 9128TIP3 OH283957 11.491 2.146 1.663 0.8064 -0.5252 0.4421 9128TIP3 H183958 11.475 2.161 1.570 0.3622 -0.9002 0.4586 9128TIP3 H283959 11.432 2.075 1.687 -1.1056 1.3795 1.6655 9129TIP3 OH283960 10.314 0.046 1.094 0.1892 -0.6162 0.0973 9129TIP3 H183961 10.296 -0.048 1.087 0.9111 -0.7884 0.4028 9129TIP3 H283962 10.362 0.054 1.177 0.1380 0.0218 0.0656 9130TIP3 OH283963 0.904 4.146 12.335 -0.1734 0.1827 0.1923 9130TIP3 H183964 0.955 4.214 12.292 0.5651 -0.7942 -0.5270 9130TIP3 H283965 0.958 4.119 12.409 -0.3820 0.2500 0.3692 9131TIP3 OH283966 5.726 0.225 11.946 0.1929 -0.5554 0.7479 9131TIP3 H183967 5.765 0.275 11.875 1.5133 -1.1747 1.0065 9131TIP3 H283968 5.668 0.287 11.990 -0.2847 -0.0317 -0.5671 9132TIP3 OH283969 2.285 4.870 12.644 -0.0637 0.2884 -0.1116 9132TIP3 H183970 2.257 4.912 12.562 0.7788 -1.4591 -1.3582 9132TIP3 H283971 2.209 4.818 12.671 -0.5853 1.3967 0.6299 9133TIP3 OH283972 3.958 8.303 3.468 0.2776 0.0890 -0.2332 9133TIP3 H183973 4.042 8.347 3.478 0.0429 0.2818 1.2789 9133TIP3 H283974 3.894 8.367 3.500 -0.0433 -1.3488 2.2897 9134TIP3 OH283975 8.747 4.917 8.327 0.1812 -0.1890 0.2659 9134TIP3 H183976 8.727 4.846 8.266 0.7571 -0.4886 0.4148 9134TIP3 H283977 8.748 4.875 8.413 -0.9479 0.2935 0.5309 9135TIP3 OH283978 7.434 7.580 8.934 0.1805 0.2009 -1.0764 9135TIP3 H183979 7.436 7.519 9.008 -0.5289 1.5328 0.1011 9135TIP3 H283980 7.394 7.531 8.863 1.5433 -1.3572 -0.8287 9136TIP3 OH283981 10.032 11.206 9.632 -0.5566 0.0826 -0.5255 9136TIP3 H183982 10.091 11.136 9.657 -1.2915 0.2505 1.9244 9136TIP3 H283983 9.946 11.164 9.624 -0.7105 0.4202 -0.6880 9137TIP3 OH283984 1.049 4.817 1.072 -0.3899 0.0921 -0.4995 9137TIP3 H183985 1.036 4.722 1.073 -1.8954 0.2306 -2.0910 9137TIP3 H283986 1.082 4.836 0.985 -0.9159 1.1197 -0.4893 9138TIP3 OH283987 2.693 6.548 10.645 -0.4915 0.1312 -0.2644 9138TIP3 H183988 2.715 6.626 10.594 0.0591 0.5558 0.5844 9138TIP3 H283989 2.777 6.505 10.661 -0.2539 1.3352 2.3352 9139TIP3 OH283990 5.203 2.539 2.082 0.1262 -0.0674 -0.4127 9139TIP3 H183991 5.262 2.564 2.153 0.1305 -0.2977 -0.3331 9139TIP3 H283992 5.176 2.622 2.043 -0.5415 0.1056 0.3909 9140TIP3 OH283993 8.652 8.132 8.636 -0.6595 0.0714 0.6547 9140TIP3 H183994 8.620 8.052 8.594 1.3530 -0.3233 -0.2683 9140TIP3 H283995 8.660 8.196 8.565 0.6099 0.1082 0.7974 9141TIP3 OH283996 3.858 7.883 8.346 -0.0112 -0.5967 0.4469 9141TIP3 H183997 3.927 7.907 8.407 2.3372 -2.8607 -1.1027 9141TIP3 H283998 3.778 7.886 8.398 1.4229 0.6514 2.7338 9142TIP3 OH283999 6.845 0.013 9.668 -0.0099 -0.4790 0.3556 9142TIP3 H184000 6.890 0.096 9.684 -1.7003 0.7459 -0.9889 9142TIP3 H284001 6.773 0.012 9.730 -0.8705 -0.2230 -0.6209 9143TIP3 OH284002 10.278 2.151 10.866 0.1369 0.1124 0.1673 9143TIP3 H184003 10.217 2.203 10.917 0.3380 1.7322 -1.1575 9143TIP3 H284004 10.308 2.210 10.796 2.5011 -0.8925 0.2204 9144TIP3 OH284005 10.251 5.976 9.700 0.0172 0.0100 0.8019 9144TIP3 H184006 10.245 5.949 9.608 -0.8480 0.6381 0.6585 9144TIP3 H284007 10.172 6.028 9.714 -0.5022 -1.1218 2.2486 9145TIP3 OH284008 5.814 4.028 1.464 -0.7082 -0.2212 0.8827 9145TIP3 H184009 5.748 4.074 1.412 -2.2262 -1.0483 1.9873 9145TIP3 H284010 5.831 3.947 1.415 -0.3725 0.0777 0.5029 9146TIP3 OH284011 0.663 3.568 3.163 -0.0007 -0.0201 0.1245 9146TIP3 H184012 0.711 3.621 3.100 1.2660 -0.5123 0.6271 9146TIP3 H284013 0.649 3.627 3.238 2.8630 -0.7437 1.3713 9147TIP3 OH284014 4.193 8.575 10.339 0.5266 0.1417 -0.2947 9147TIP3 H184015 4.109 8.620 10.338 0.4095 0.0095 1.1203 9147TIP3 H284016 4.257 8.645 10.324 0.2649 0.5678 0.5099 9148TIP3 OH284017 0.757 11.540 3.856 0.8986 0.1909 0.3207 9148TIP3 H184018 0.664 11.526 3.843 0.7776 -0.0035 1.2800 9148TIP3 H284019 0.799 11.460 3.823 0.6248 -0.2285 0.9733 9149TIP3 OH284020 3.753 10.922 9.948 0.2597 -0.0772 0.2312 9149TIP3 H184021 3.750 10.932 9.853 1.7915 -1.7882 -0.0521 9149TIP3 H284022 3.663 10.907 9.975 -0.3121 1.3419 -0.8172 9150TIP3 OH284023 10.865 5.471 11.993 -0.2247 -0.1612 0.0714 9150TIP3 H184024 10.939 5.489 12.050 -0.6072 -0.9782 0.8683 9150TIP3 H284025 10.838 5.382 12.017 -0.3032 -0.5933 -1.5072 9151TIP3 OH284026 11.372 5.486 4.307 0.0981 -0.3876 -0.1264 9151TIP3 H184027 11.447 5.439 4.344 0.6381 -0.1089 -0.8428 9151TIP3 H284028 11.301 5.421 4.308 1.1885 -1.7736 -2.4341 9152TIP3 OH284029 9.854 9.912 9.130 0.0160 0.4545 0.1000 9152TIP3 H184030 9.886 9.837 9.180 1.1731 0.9605 0.1455 9152TIP3 H284031 9.769 9.933 9.171 -0.0754 -0.4913 0.4203 9153TIP3 OH284032 6.283 8.492 11.928 0.1155 0.2832 0.2614 9153TIP3 H184033 6.209 8.531 11.881 -0.2797 -0.2623 0.4150 9153TIP3 H284034 6.244 8.452 12.005 0.4117 -0.9400 -0.2009 9154TIP3 OH284035 7.345 6.051 1.878 0.6344 -0.8177 -0.7662 9154TIP3 H184036 7.274 5.999 1.916 -0.6625 0.8504 -0.7752 9154TIP3 H284037 7.337 6.038 1.784 0.2634 -0.5625 -0.7730 9155TIP3 OH284038 2.417 10.008 0.361 -0.0169 0.2590 0.5023 9155TIP3 H184039 2.486 9.965 0.412 1.4077 -0.1838 -1.6575 9155TIP3 H284040 2.344 9.945 0.362 0.6724 -0.5624 0.4658 9156TIP3 OH284041 6.138 1.540 9.219 -0.0817 -0.3667 -0.0889 9156TIP3 H184042 6.127 1.505 9.131 1.3998 -0.0724 -0.4139 9156TIP3 H284043 6.155 1.633 9.206 0.5121 -0.3892 0.4751 9157TIP3 OH284044 0.190 1.269 11.720 1.1168 -0.3182 -0.1015 9157TIP3 H184045 0.170 1.336 11.786 2.7366 0.0016 0.1098 9157TIP3 H284046 0.216 1.192 11.771 4.0438 0.4473 -0.2655 9158TIP3 OH284047 11.235 0.264 0.609 0.0760 -0.4917 0.1590 9158TIP3 H184048 11.175 0.265 0.683 -1.0744 0.5718 -0.7342 9158TIP3 H284049 11.200 0.195 0.552 -1.0854 0.9245 -0.9255 9159TIP3 OH284050 8.507 6.216 1.237 -0.3198 0.5194 0.0958 9159TIP3 H184051 8.435 6.277 1.219 0.2925 0.5936 -2.3660 9159TIP3 H284052 8.523 6.172 1.154 3.1472 1.2288 0.2578 9160TIP3 OH284053 10.302 0.626 11.443 -0.3228 0.0518 -0.2764 9160TIP3 H184054 10.212 0.601 11.462 -0.0343 -0.0456 1.0107 9160TIP3 H284055 10.295 0.712 11.400 -1.0147 0.0496 -0.1718 9161TIP3 OH284056 9.591 9.919 1.516 0.6014 -0.3153 -0.3417 9161TIP3 H184057 9.546 9.999 1.542 1.0887 -0.3424 0.6364 9161TIP3 H284058 9.535 9.881 1.448 -1.2897 -0.7684 1.3708 9162TIP3 OH284059 7.394 0.415 12.189 -0.2515 -0.2110 -0.1036 9162TIP3 H184060 7.316 0.361 12.183 0.3794 -1.0227 -1.8133 9162TIP3 H284061 7.399 0.459 12.103 1.2849 -0.3676 -0.1216 9163TIP3 OH284062 6.840 0.321 8.836 -0.3500 0.3144 -0.4280 9163TIP3 H184063 6.795 0.245 8.871 -0.2883 0.2310 -0.5311 9163TIP3 H284064 6.853 0.301 8.744 -0.5170 0.5359 -0.5018 9164TIP3 OH284065 0.856 10.405 12.766 -0.2501 -0.1206 -0.5381 9164TIP3 H184066 0.808 10.348 12.706 -1.8277 1.3574 -0.7683 9164TIP3 H284067 0.921 10.448 12.710 -0.9334 0.3753 -0.9739 9165TIP3 OH284068 3.218 2.382 9.076 0.2249 1.1496 -0.0814 9165TIP3 H184069 3.218 2.289 9.055 -0.5570 1.0103 0.4977 9165TIP3 H284070 3.259 2.425 9.001 0.7707 0.3203 -0.2618 9166TIP3 OH284071 5.514 3.356 10.926 -0.2769 -0.5094 -0.4693 9166TIP3 H184072 5.479 3.445 10.921 -0.2291 -0.5003 -0.6771 9166TIP3 H284073 5.545 3.338 10.837 0.9141 -0.2511 -0.1338 9167TIP3 OH284074 0.289 0.757 12.589 -0.2236 0.8837 0.1858 9167TIP3 H184075 0.236 0.742 12.667 -1.0633 -1.3611 -0.7305 9167TIP3 H284076 0.300 0.852 12.585 -1.6465 1.1829 2.0415 9168TIP3 OH284077 0.549 4.914 12.828 -0.1753 -0.4916 -0.3278 9168TIP3 H184078 0.616 4.939 12.892 -0.9463 0.9030 -0.0435 9168TIP3 H284079 0.524 4.996 12.785 0.5838 -1.4095 -2.7336 9169TIP3 OH284080 1.842 7.264 12.773 -0.3001 0.0714 -0.0047 9169TIP3 H184081 1.890 7.190 12.811 0.9777 1.7724 1.8774 9169TIP3 H284082 1.904 7.304 12.713 -1.6341 -1.3987 -2.5293 9170TIP3 OH284083 7.290 8.666 10.709 0.2003 0.0810 0.3443 9170TIP3 H184084 7.323 8.673 10.619 0.0203 1.2281 0.3456 9170TIP3 H284085 7.295 8.756 10.743 0.2976 -0.3438 1.4920 9171TIP3 OH284086 9.500 10.689 10.025 -0.0012 -0.2533 -0.2487 9171TIP3 H184087 9.514 10.682 10.119 1.8592 0.5301 -0.4325 9171TIP3 H284088 9.479 10.600 9.997 -2.1453 -0.2308 1.0911 9172TIP3 OH284089 8.080 3.779 9.846 0.0344 0.4982 0.2905 9172TIP3 H184090 8.121 3.832 9.778 -0.2842 0.5670 0.1502 9172TIP3 H284091 8.084 3.834 9.925 2.3112 -0.3919 0.8753 9173TIP3 OH284092 8.097 2.479 0.333 0.0137 0.0050 0.6302 9173TIP3 H184093 8.037 2.406 0.320 -0.2500 0.1346 1.0981 9173TIP3 H284094 8.084 2.505 0.425 0.9403 -0.1104 0.8067 9174TIP3 OH284095 6.546 5.401 8.883 0.0741 0.0332 1.1138 9174TIP3 H184096 6.467 5.436 8.923 -0.5417 -2.2595 2.0751 9174TIP3 H284097 6.516 5.329 8.827 1.1126 1.8836 -2.1042 9175TIP3 OH284098 2.012 8.009 9.654 -0.5585 -0.3111 -0.0775 9175TIP3 H184099 1.967 8.057 9.724 0.2299 0.5293 -0.1205 9175TIP3 H284100 2.102 7.999 9.686 -0.2923 -0.2646 -0.7988 9176TIP3 OH284101 7.546 2.237 0.218 0.2455 0.8202 0.9809 9176TIP3 H184102 7.520 2.321 0.257 -0.5355 0.9855 0.1468 9176TIP3 H284103 7.469 2.209 0.169 1.1848 0.6472 -0.4650 9177TIP3 OH284104 4.761 6.415 3.139 0.0286 0.6348 -0.2520 9177TIP3 H184105 4.712 6.491 3.106 0.4191 1.3785 0.8595 9177TIP3 H284106 4.697 6.343 3.137 -1.0422 1.5257 0.9123 9178TIP3 OH284107 9.881 7.930 13.187 -0.0251 0.4529 0.0684 9178TIP3 H184108 9.841 7.952 13.271 0.3971 -1.0069 0.6899 9178TIP3 H284109 9.963 7.980 13.186 -0.4791 1.2211 0.0701 9179TIP3 OH284110 1.594 5.201 2.091 -0.1131 0.4499 -0.5565 9179TIP3 H184111 1.586 5.278 2.147 0.5874 -0.1488 0.4018 9179TIP3 H284112 1.504 5.174 2.074 -0.4022 -0.7945 2.3467 9180TIP3 OH284113 0.771 2.557 12.401 0.2813 -0.1041 -0.2159 9180TIP3 H184114 0.829 2.576 12.475 2.2272 0.9558 -1.9145 9180TIP3 H284115 0.721 2.638 12.389 2.0095 0.7982 -1.7574 9181TIP3 OH284116 7.619 0.656 10.084 -0.1448 0.3698 -0.2612 9181TIP3 H184117 7.577 0.702 10.012 2.0118 1.7099 -0.7586 9181TIP3 H284118 7.637 0.568 10.048 -1.0978 0.2806 -0.5474 9182TIP3 OH284119 1.494 4.095 9.158 0.3101 -0.3766 0.5570 9182TIP3 H184120 1.577 4.049 9.149 0.5454 0.1726 -0.2604 9182TIP3 H284121 1.515 4.186 9.136 -0.4583 -0.1918 0.5580 9183TIP3 OH284122 3.423 6.906 13.228 -0.4552 -0.1412 -0.1136 9183TIP3 H184123 3.338 6.893 13.269 -0.6206 1.8406 0.2785 9183TIP3 H284124 3.409 6.977 13.165 -0.0720 -2.6657 -3.3321 9184TIP3 OH284125 10.091 5.181 9.539 -0.1791 -0.2200 -0.2655 9184TIP3 H184126 10.139 5.263 9.530 1.6800 -1.3710 -2.0078 9184TIP3 H284127 10.108 5.153 9.629 -0.8502 1.2607 0.3503 9185TIP3 OH284128 4.053 4.093 11.014 -0.2935 -0.5165 -1.0541 9185TIP3 H184129 4.056 4.077 10.920 0.3109 -3.0576 -0.6950 9185TIP3 H284130 3.983 4.035 11.045 2.8221 -3.8476 0.5706 9186TIP3 OH284131 0.676 2.584 10.687 0.0459 0.3022 0.6848 9186TIP3 H184132 0.648 2.554 10.601 2.6266 -1.0668 0.2104 9186TIP3 H284133 0.704 2.504 10.732 0.8915 1.2670 1.9464 9187TIP3 OH284134 3.469 5.790 1.165 -0.0435 -0.2885 -0.0502 9187TIP3 H184135 3.469 5.871 1.215 -0.2514 -0.5148 0.3299 9187TIP3 H284136 3.516 5.728 1.221 -3.2963 -1.5246 1.5452 9188TIP3 OH284137 5.869 4.237 8.864 -0.0221 0.2063 -0.0469 9188TIP3 H184138 5.861 4.142 8.872 0.3873 0.3250 3.5183 9188TIP3 H284139 5.946 4.250 8.809 0.4667 -1.5615 0.1566 9189TIP3 OH284140 9.110 4.455 1.453 -0.1023 -0.4224 0.8847 9189TIP3 H184141 9.154 4.381 1.411 1.2246 0.3462 0.8986 9189TIP3 H284142 9.174 4.525 1.453 -1.6195 1.0529 0.0654 9190TIP3 OH284143 5.142 9.014 8.704 -0.3426 -0.2346 -0.0145 9190TIP3 H184144 5.133 9.109 8.702 -0.4271 -0.1913 1.3819 9190TIP3 H284145 5.234 8.998 8.685 -0.2866 0.1390 -0.0527 9191TIP3 OH284146 5.020 0.060 1.850 0.0050 0.5035 -0.2794 9191TIP3 H184147 4.964 0.086 1.776 -0.1702 0.7329 -0.0659 9191TIP3 H284148 5.047 -0.030 1.828 0.3235 0.7308 -0.8457 9192TIP3 OH284149 11.542 10.786 0.518 0.1013 0.7425 1.1579 9192TIP3 H184150 11.447 10.776 0.520 0.1760 -0.0754 1.0295 9192TIP3 H284151 11.558 10.853 0.451 -0.2837 -0.9862 -0.7647 9193TIP3 OH284152 11.251 3.410 1.084 -0.1074 -1.0105 -0.0965 9193TIP3 H184153 11.281 3.378 1.170 -2.4065 0.3628 1.3349 9193TIP3 H284154 11.163 3.443 1.101 0.4871 2.1694 -2.3242 9194TIP3 OH284155 3.486 8.952 11.762 0.2168 0.2113 -0.3095 9194TIP3 H184156 3.531 8.961 11.678 -0.7766 -0.5856 -0.9484 9194TIP3 H284157 3.422 8.883 11.748 -0.2623 0.3619 0.9849 9195TIP3 OH284158 6.614 2.593 1.971 -0.4848 0.0310 0.4351 9195TIP3 H184159 6.689 2.535 1.981 -0.7819 -0.3736 0.3111 9195TIP3 H284160 6.538 2.539 1.992 -0.8893 -0.0329 -1.1021 9196TIP3 OH284161 10.852 1.018 0.262 -0.3453 -0.3143 -0.5607 9196TIP3 H184162 10.820 0.975 0.341 -0.7842 2.7754 1.0813 9196TIP3 H284163 10.779 1.012 0.200 -1.6521 0.8647 0.7976 9197TIP3 OH284164 8.949 10.821 0.804 0.2115 0.6137 -0.0786 9197TIP3 H184165 8.905 10.902 0.777 -2.7557 -0.6552 0.4737 9197TIP3 H284166 8.974 10.838 0.895 -0.6142 0.8576 0.1143 9198TIP3 OH284167 1.369 4.678 9.322 -0.0759 -0.1128 0.4502 9198TIP3 H184168 1.386 4.667 9.228 -0.0771 -1.6705 0.6090 9198TIP3 H284169 1.275 4.695 9.328 -0.2171 -0.7789 0.2092 9199TIP3 OH284170 10.997 0.347 10.221 0.2905 0.2924 0.3638 9199TIP3 H184171 11.012 0.437 10.191 -0.9639 0.5499 0.4606 9199TIP3 H284172 11.077 0.324 10.267 1.5904 0.4966 -1.6667 9200TIP3 OH284173 1.400 2.851 2.412 -0.7693 0.2009 -0.3168 9200TIP3 H184174 1.349 2.820 2.338 -1.6762 1.1139 -0.0907 9200TIP3 H284175 1.482 2.882 2.373 -1.9209 2.3414 -1.2229 9201TIP3 OH284176 2.217 4.757 11.361 -0.0228 -0.0586 0.2400 9201TIP3 H184177 2.248 4.792 11.278 -0.1541 1.0298 0.6362 9201TIP3 H284178 2.160 4.826 11.396 -0.0368 -0.5424 1.1840 9202TIP3 OH284179 3.448 4.073 11.310 0.0073 -0.0165 -0.7185 9202TIP3 H184180 3.541 4.077 11.333 -0.5090 0.8050 1.5482 9202TIP3 H284181 3.437 4.136 11.239 1.1483 -0.0395 -0.9347 9203TIP3 OH284182 5.234 7.228 8.879 -0.1438 -0.0025 0.1240 9203TIP3 H184183 5.201 7.138 8.875 1.7705 -0.9581 2.8088 9203TIP3 H284184 5.284 7.239 8.798 -2.3488 -0.4252 -1.3872 9204TIP3 OH284185 10.842 10.465 4.591 0.4658 0.2043 0.1114 9204TIP3 H184186 10.828 10.382 4.546 -0.0477 0.6895 -0.6413 9204TIP3 H284187 10.754 10.501 4.604 0.7037 0.8620 -0.0365 9205TIP3 OH284188 6.295 3.126 9.963 0.5097 0.8699 -0.4810 9205TIP3 H184189 6.326 3.186 10.030 0.9760 -0.6853 0.7588 9205TIP3 H284190 6.200 3.127 9.971 0.5912 -0.1581 1.0419 9206TIP3 OH284191 5.289 9.451 11.317 0.4843 -0.4012 0.4717 9206TIP3 H184192 5.235 9.530 11.324 0.3641 -0.4902 0.5620 9206TIP3 H284193 5.379 9.482 11.326 0.3688 -0.4893 2.3555 9207TIP3 OH284194 9.471 10.152 9.478 0.4336 0.0612 -0.2693 9207TIP3 H184195 9.449 10.242 9.458 -3.6689 -0.4717 0.8972 9207TIP3 H284196 9.520 10.157 9.560 1.6078 1.2508 -1.0185 9208TIP3 OH284197 5.137 9.291 9.623 -0.1048 -0.3099 0.2554 9208TIP3 H184198 5.125 9.234 9.547 0.8305 0.9850 -0.9155 9208TIP3 H284199 5.142 9.231 9.698 1.6696 -1.8225 -0.9973 9209TIP3 OH284200 5.885 3.537 11.209 0.0061 0.4034 -0.1528 9209TIP3 H184201 5.830 3.614 11.191 0.0260 0.4162 -0.1592 9209TIP3 H284202 5.859 3.473 11.143 -1.9181 -0.5830 1.4504 9210TIP3 OH284203 1.651 1.969 12.069 -0.3017 0.2449 0.6256 9210TIP3 H184204 1.662 2.041 12.131 -1.0794 2.1594 -1.3268 9210TIP3 H284205 1.730 1.972 12.015 -1.3831 1.2531 -0.9756 9211TIP3 OH284206 3.018 5.056 2.821 -0.0643 -0.1842 0.0249 9211TIP3 H184207 3.052 5.137 2.860 1.4042 -1.2577 1.0830 9211TIP3 H284208 3.063 5.050 2.737 0.6517 -0.4156 0.4099 9212TIP3 OH284209 0.327 8.802 5.288 -0.1315 0.5139 -1.2296 9212TIP3 H184210 0.408 8.756 5.309 -0.9510 -1.2442 -1.7019 9212TIP3 H284211 0.342 8.892 5.316 1.1932 -0.2416 0.6940 9213TIP3 OH284212 8.053 5.684 9.013 -0.2998 -0.2776 -0.0656 9213TIP3 H184213 7.985 5.657 9.074 0.8526 -1.8735 0.5757 9213TIP3 H284214 8.021 5.654 8.927 -2.7757 3.5173 -0.7283 9214TIP3 OH284215 8.030 2.718 0.217 -0.1962 -0.1694 -0.6338 9214TIP3 H184216 8.057 2.637 0.262 -0.6433 0.6661 1.2614 9214TIP3 H284217 8.112 2.758 0.189 0.0191 -1.3552 -1.7652 9215TIP3 OH284218 7.540 2.925 12.447 0.5505 0.0608 0.3028 9215TIP3 H184219 7.533 2.839 12.488 3.1664 -1.1177 -1.4056 9215TIP3 H284220 7.570 2.982 12.517 0.0416 -0.7270 1.1795 9216TIP3 OH284221 10.576 10.126 9.970 -0.6206 0.3006 0.6935 9216TIP3 H184222 10.572 10.105 9.877 -1.7864 0.2606 0.7437 9216TIP3 H284223 10.664 10.162 9.983 -0.5686 0.6226 -0.4880 9217TIP3 OH284224 2.193 6.562 1.973 0.5504 0.4267 -0.8872 9217TIP3 H184225 2.222 6.632 1.915 2.5707 -2.5786 -3.8633 9217TIP3 H284226 2.098 6.559 1.963 0.7889 0.3077 -3.8288 9218TIP3 OH284227 0.808 5.834 11.918 0.6032 0.7460 -0.1335 9218TIP3 H184228 0.741 5.775 11.883 2.2431 -2.8766 2.2847 9218TIP3 H284229 0.758 5.900 11.966 -1.3175 1.7420 -3.1992 9219TIP3 OH284230 8.755 7.569 11.706 -0.8745 0.0679 0.1487 9219TIP3 H184231 8.791 7.491 11.663 0.0804 0.7020 -0.2319 9219TIP3 H284232 8.825 7.600 11.763 -0.2695 2.1070 -1.6110 9220TIP3 OH284233 6.493 7.276 3.678 -0.3912 0.6259 -0.6624 9220TIP3 H184234 6.402 7.273 3.648 -1.3649 4.3191 1.3274 9220TIP3 H284235 6.490 7.247 3.769 -0.0323 2.7897 0.0876 9221TIP3 OH284236 4.286 0.607 0.206 -0.4025 0.2147 0.3096 9221TIP3 H184237 4.276 0.531 0.148 1.4776 -0.4158 0.7717 9221TIP3 H284238 4.370 0.595 0.248 -0.3446 2.2565 0.8811 9222TIP3 OH284239 8.117 7.285 0.433 -0.1697 -0.0925 -0.8034 9222TIP3 H184240 8.182 7.336 0.482 1.2943 -1.0607 -1.6516 9222TIP3 H284241 8.042 7.343 0.425 0.3853 0.8837 0.6650 9223TIP3 OH284242 6.179 4.132 10.101 -0.0378 0.8871 -0.0206 9223TIP3 H184243 6.260 4.141 10.052 -0.2596 -0.5825 -0.7119 9223TIP3 H284244 6.195 4.179 10.183 1.6291 0.3442 -0.0031 9224TIP3 OH284245 7.828 2.973 13.334 0.7584 0.2438 -0.3426 9224TIP3 H184246 7.866 3.014 13.257 2.4537 0.1712 0.4042 9224TIP3 H284247 7.761 2.914 13.300 -1.7381 3.4274 -1.4743 9225TIP3 OH284248 7.750 8.026 9.641 0.3357 0.1333 -0.2431 9225TIP3 H184249 7.748 8.116 9.609 1.2365 0.2727 0.0573 9225TIP3 H284250 7.843 8.001 9.636 0.1064 -0.7478 -0.2525 9226TIP3 OH284251 0.289 3.551 10.161 -0.0100 -0.2609 0.0407 9226TIP3 H184252 0.221 3.499 10.204 1.2074 -0.9160 1.2397 9226TIP3 H284253 0.371 3.508 10.184 0.9306 1.3365 -0.1768 9227TIP3 OH284254 3.902 9.286 12.791 -0.2096 0.5373 0.5473 9227TIP3 H184255 3.866 9.223 12.854 0.3048 -2.7108 -2.1283 9227TIP3 H284256 3.991 9.255 12.776 -0.0730 1.6742 -1.1604 9228TIP3 OH284257 9.764 7.883 10.378 -0.3649 0.5828 -0.4144 9228TIP3 H184258 9.852 7.847 10.369 -0.2357 0.2112 1.8417 9228TIP3 H284259 9.759 7.913 10.469 -2.9963 -0.6119 -0.0682 9229TIP3 OH284260 5.105 8.905 9.869 0.2472 0.0019 0.7662 9229TIP3 H184261 5.169 8.835 9.854 -0.4608 -0.0247 -3.3686 9229TIP3 H284262 5.139 8.952 9.945 3.0373 -2.3096 1.1440 9230TIP3 OH284263 4.008 0.711 5.175 0.1019 -0.4030 -0.1814 9230TIP3 H184264 4.040 0.744 5.091 0.6672 0.0352 0.2046 9230TIP3 H284265 4.054 0.628 5.188 0.1635 -0.3733 -0.2106 9231TIP3 OH284266 7.979 3.789 2.967 0.4607 -0.4004 -0.2103 9231TIP3 H184267 7.899 3.796 2.915 0.6641 0.3858 -0.4219 9231TIP3 H284268 7.948 3.785 3.057 0.2152 0.9670 -0.2171 9232TIP3 OH284269 10.083 0.711 12.787 0.8534 -0.6102 0.1515 9232TIP3 H184270 10.000 0.758 12.785 -0.5248 -2.9356 0.1580 9232TIP3 H284271 10.131 0.746 12.711 -0.6151 -0.1008 -0.5863 9233TIP3 OH284272 7.593 3.676 0.202 0.4145 -0.0283 0.3680 9233TIP3 H184273 7.507 3.676 0.243 0.0485 -0.0067 -0.3976 9233TIP3 H284274 7.595 3.755 0.149 1.2691 0.4755 1.1131 9234TIP3 OH284275 6.961 1.520 0.709 0.6338 0.7028 -0.1936 9234TIP3 H184276 6.889 1.463 0.735 0.8975 -0.5359 -2.0033 9234TIP3 H284277 7.038 1.463 0.710 1.2086 1.4586 -0.3911 9235TIP3 OH284278 6.145 9.340 0.663 0.2216 0.3610 0.0798 9235TIP3 H184279 6.236 9.315 0.677 -0.0852 -1.1043 -0.4103 9235TIP3 H284280 6.132 9.331 0.569 -0.1972 1.4569 0.0139 9236TIP3 OH284281 10.175 10.907 2.586 0.3449 -0.4442 0.5001 9236TIP3 H184282 10.233 10.849 2.537 0.3350 -1.6876 1.8950 9236TIP3 H284283 10.177 10.990 2.538 0.7669 -1.4293 -1.2544 9237TIP3 OH284284 8.490 4.885 1.642 0.0187 0.2489 -0.4630 9237TIP3 H184285 8.423 4.890 1.710 0.9275 0.2271 0.4432 9237TIP3 H284286 8.569 4.921 1.682 1.4043 -2.5231 -0.4419 9238TIP3 OH284287 1.258 9.951 9.952 0.3022 0.4662 -0.0081 9238TIP3 H184288 1.335 9.973 10.005 1.4985 0.8942 -1.7977 9238TIP3 H284289 1.285 9.873 9.903 -0.8853 -0.1174 0.2470 9239TIP3 OH284290 10.510 3.410 10.116 -0.6628 0.2155 -0.3964 9239TIP3 H184291 10.604 3.392 10.127 -0.5461 1.4014 0.9055 9239TIP3 H284292 10.476 3.335 10.068 0.7711 -0.7260 0.0059 9240TIP3 OH284293 10.633 10.071 2.853 -0.3974 -0.0894 0.0378 9240TIP3 H184294 10.609 10.137 2.788 -0.3391 0.0309 0.1389 9240TIP3 H284295 10.611 10.110 2.937 0.2509 0.0679 0.1407 9241TIP3 OH284296 7.739 11.280 0.165 -0.8864 0.1887 -0.0449 9241TIP3 H184297 7.796 11.357 0.158 -2.1160 1.1393 0.0172 9241TIP3 H284298 7.799 11.207 0.177 0.2872 1.2994 1.2465 9242TIP3 OH284299 8.212 4.319 3.401 -0.6730 0.0398 0.2556 9242TIP3 H184300 8.271 4.350 3.470 -2.7325 1.0584 1.6401 9242TIP3 H284301 8.193 4.228 3.425 0.4541 -0.3827 -0.3422 9243TIP3 OH284302 8.961 10.676 13.061 0.1518 -0.3821 -0.4100 9243TIP3 H184303 8.902 10.635 12.997 0.6336 0.2508 -1.2691 9243TIP3 H284304 8.932 10.767 13.065 -0.1031 -0.4932 0.5593 9244TIP3 OH284305 4.267 11.352 12.293 -0.0607 0.4612 0.0487 9244TIP3 H184306 4.287 11.266 12.329 0.4042 0.7864 0.5813 9244TIP3 H284307 4.351 11.382 12.257 -0.7277 -0.3223 -2.3400 9245TIP3 OH284308 9.061 9.651 11.852 -0.3798 -0.2847 0.5762 9245TIP3 H184309 9.109 9.705 11.915 0.0289 -0.2162 0.2115 9245TIP3 H284310 8.977 9.635 11.893 -0.9894 1.6425 0.1616 9246TIP3 OH284311 1.523 9.081 0.480 0.1921 -0.1363 0.2485 9246TIP3 H184312 1.435 9.109 0.454 -1.3733 -2.5396 2.4721 9246TIP3 H284313 1.510 8.994 0.518 3.0102 0.7107 3.6084 9247TIP3 OH284314 6.273 4.458 4.709 0.5125 -0.5132 -0.2941 9247TIP3 H184315 6.193 4.462 4.761 -0.1158 1.5841 -1.3476 9247TIP3 H284316 6.334 4.517 4.754 1.5000 -2.0167 0.4428 9248TIP3 OH284317 7.905 1.753 10.883 -0.1298 0.2113 -0.8017 9248TIP3 H184318 7.825 1.804 10.897 0.2311 0.7634 -0.7095 9248TIP3 H284319 7.878 1.679 10.829 -1.0108 -0.4664 0.5226 9249TIP3 OH284320 8.997 11.370 4.326 -0.4301 0.3101 0.7865 9249TIP3 H184321 8.910 11.333 4.313 0.7207 -2.2243 -0.5982 9249TIP3 H284322 9.022 11.403 4.239 0.5330 -0.3807 0.7843 9250TIP3 OH284323 9.346 1.682 12.096 -0.4919 0.0513 0.3614 9250TIP3 H184324 9.372 1.597 12.132 -0.8123 0.6259 2.0775 9250TIP3 H284325 9.391 1.688 12.012 -1.2244 -2.2046 -0.2426 9251TIP3 OH284326 4.735 9.221 0.574 -0.3456 0.4670 0.4281 9251TIP3 H184327 4.656 9.169 0.593 0.3793 -0.0817 2.1901 9251TIP3 H284328 4.716 9.307 0.611 -0.1620 0.3642 0.7624 9252TIP3 OH284329 11.461 5.035 2.531 0.2271 -0.2175 -0.0164 9252TIP3 H184330 11.488 5.105 2.591 0.2401 -0.2033 -0.0387 9252TIP3 H284331 11.543 4.997 2.500 0.2222 -1.1231 1.0188 9253TIP3 OH284332 7.312 4.542 2.417 -0.0398 0.0430 -0.3312 9253TIP3 H184333 7.309 4.561 2.510 0.2583 0.2547 -0.3635 9253TIP3 H284334 7.277 4.620 2.375 -0.7143 -0.2717 -0.3762 9254TIP3 OH284335 8.745 4.658 8.817 0.4495 0.2305 0.3333 9254TIP3 H184336 8.656 4.660 8.852 0.6822 -0.2954 0.9935 9254TIP3 H284337 8.738 4.696 8.730 -0.3457 0.5741 0.5400 9255TIP3 OH284338 3.538 10.396 11.452 0.4747 -0.1960 -0.3829 9255TIP3 H184339 3.463 10.348 11.489 0.3620 -0.7116 -1.2482 9255TIP3 H284340 3.522 10.397 11.358 2.0223 -1.1500 -0.6955 9256TIP3 OH284341 5.845 1.118 11.845 -0.2611 0.1894 -0.4597 9256TIP3 H184342 5.785 1.182 11.883 1.2321 1.1833 0.3560 9256TIP3 H284343 5.815 1.034 11.878 -1.2055 0.6516 -0.0889 9257TIP3 OH284344 2.993 4.190 1.236 0.1610 0.0506 -0.1587 9257TIP3 H184345 2.925 4.257 1.245 -1.2015 -1.2949 -0.1008 9257TIP3 H284346 3.063 4.233 1.186 0.0583 2.0197 1.2967 9258TIP3 OH284347 4.527 9.609 3.566 0.3177 -0.0770 -0.2581 9258TIP3 H184348 4.587 9.683 3.561 0.4555 -0.2737 -2.0908 9258TIP3 H284349 4.498 9.608 3.657 -0.3115 2.7230 -0.3413 9259TIP3 OH284350 7.930 1.284 2.996 0.7310 -0.0312 0.2993 9259TIP3 H184351 7.844 1.303 3.032 0.7020 0.3716 0.0245 9259TIP3 H284352 7.951 1.359 2.941 1.7654 0.4389 1.2761 9260TIP3 OH284353 8.129 3.042 12.389 0.3665 -0.3454 -0.2695 9260TIP3 H184354 8.178 3.037 12.471 -1.0910 -0.5761 0.6277 9260TIP3 H284355 8.038 3.055 12.417 0.2174 3.0188 -1.8990 9261TIP3 OH284356 5.363 6.271 10.301 -0.0253 -0.2090 0.0106 9261TIP3 H184357 5.399 6.304 10.219 0.6040 0.8135 0.6691 9261TIP3 H284358 5.395 6.332 10.367 0.1614 -1.4745 1.1288 9262TIP3 OH284359 8.897 0.627 11.396 -0.4231 -0.1526 0.5011 9262TIP3 H184360 8.971 0.630 11.457 -0.2609 0.1742 0.2889 9262TIP3 H284361 8.899 0.538 11.360 -1.3729 -0.8234 2.0198 9263TIP3 OH284362 6.929 8.428 9.934 0.0178 0.3931 0.3028 9263TIP3 H184363 6.901 8.351 9.884 0.2269 0.7305 -0.3471 9263TIP3 H284364 6.892 8.414 10.021 0.3546 -0.6150 0.3033 9264TIP3 OH284365 9.839 0.176 10.418 -0.7976 0.7021 0.1120 9264TIP3 H184366 9.867 0.087 10.396 -0.9595 1.0434 -1.6150 9264TIP3 H284367 9.918 0.218 10.454 -0.6175 0.0038 0.5526 9265TIP3 OH284368 7.467 9.547 12.719 -0.0429 -0.2040 -0.1437 9265TIP3 H184369 7.456 9.515 12.629 0.9149 2.6314 -1.3877 9265TIP3 H284370 7.544 9.500 12.752 -1.6042 -2.8107 0.0620 9266TIP3 OH284371 10.178 10.663 12.369 0.1692 -0.0197 -0.0654 9266TIP3 H184372 10.195 10.757 12.376 -1.4663 0.4771 -1.8241 9266TIP3 H284373 10.265 10.623 12.370 1.1374 1.7720 -2.1560 9267TIP3 OH284374 10.254 6.829 13.550 0.2668 -0.1436 0.4986 9267TIP3 H184375 10.238 6.810 13.457 0.2560 2.0707 -0.0065 9267TIP3 H284376 10.181 6.884 13.576 1.1074 0.5800 1.3831 9268TIP3 OH284377 7.578 2.276 9.895 0.2854 0.0987 -0.7439 9268TIP3 H184378 7.673 2.265 9.895 0.4349 1.2718 -0.2548 9268TIP3 H284379 7.550 2.248 9.982 0.6648 3.2193 0.4997 9269TIP3 OH284380 1.151 6.336 13.174 -0.9122 0.2189 1.1601 9269TIP3 H184381 1.219 6.400 13.155 -0.7440 0.4002 2.2925 9269TIP3 H284382 1.074 6.389 13.198 -1.7338 0.0389 -0.8684 9270TIP3 OH284383 5.589 2.276 12.146 0.3870 -0.0268 0.3937 9270TIP3 H184384 5.605 2.342 12.079 1.0373 0.1395 0.7115 9270TIP3 H284385 5.563 2.326 12.223 -3.2150 -0.2932 -0.4404 9271TIP3 OH284386 8.475 8.715 0.236 0.0033 -0.1789 0.3183 9271TIP3 H184387 8.412 8.785 0.246 -1.3815 -1.5304 1.4966 9271TIP3 H284388 8.546 8.737 0.296 -0.1037 0.5459 0.1786 9272TIP3 OH284389 11.440 5.504 9.112 -0.2593 -0.3139 0.1344 9272TIP3 H184390 11.422 5.595 9.132 0.9813 -0.4648 2.1315 9272TIP3 H284391 11.374 5.455 9.161 0.3961 -0.5557 0.7865 9273TIP3 OH284392 4.359 8.075 2.370 -0.4626 -0.1799 0.2438 9273TIP3 H184393 4.349 8.119 2.454 -1.0149 -0.8067 0.5182 9273TIP3 H284394 4.351 8.145 2.305 -1.7142 0.0930 0.6577 9274TIP3 OH284395 6.093 10.083 9.451 0.2806 0.2053 -0.1205 9274TIP3 H184396 6.127 10.172 9.446 0.2626 0.3138 1.3265 9274TIP3 H284397 6.108 10.056 9.542 -0.5406 -0.9356 -0.2953 9275TIP3 OH284398 6.948 2.897 3.119 0.5660 -0.1283 -0.0912 9275TIP3 H184399 6.919 2.819 3.072 0.2593 0.1465 -0.3551 9275TIP3 H284400 7.042 2.903 3.099 1.3395 -2.1695 2.3779 9276TIP3 OH284401 3.708 9.882 10.245 0.3128 0.3863 -0.8154 9276TIP3 H184402 3.776 9.830 10.202 0.2840 -0.6372 0.3088 9276TIP3 H284403 3.644 9.817 10.274 0.1602 1.0581 0.4209 9277TIP3 OH284404 1.437 0.091 4.188 0.4338 0.4953 -0.1091 9277TIP3 H184405 1.385 0.110 4.109 0.4148 0.0270 -0.2088 9277TIP3 H284406 1.376 0.045 4.246 0.6835 0.1099 -0.1516 9278TIP3 OH284407 4.808 2.836 12.740 0.0225 0.3546 -0.2919 9278TIP3 H184408 4.776 2.760 12.789 1.8379 -0.1988 0.0971 9278TIP3 H284409 4.759 2.910 12.776 -0.3263 -0.3559 0.7461 9279TIP3 OH284410 10.688 9.855 1.632 -0.3006 -0.1717 -0.1865 9279TIP3 H184411 10.676 9.950 1.628 -0.9898 -0.2625 -0.2700 9279TIP3 H284412 10.702 9.828 1.541 2.2322 0.1350 0.0390 9280TIP3 OH284413 5.191 5.642 4.105 -0.2349 -1.2249 -0.3028 9280TIP3 H184414 5.258 5.574 4.107 1.7382 0.5567 -1.6817 9280TIP3 H284415 5.193 5.681 4.193 -0.6013 -2.1846 0.1439 9281TIP3 OH284416 6.750 8.721 12.796 0.0273 -0.1597 -0.0746 9281TIP3 H184417 6.682 8.779 12.760 -0.5716 -1.3192 -0.8777 9281TIP3 H284418 6.703 8.667 12.860 0.4341 -0.2298 0.1650 9282TIP3 OH284419 8.213 1.538 1.530 0.2474 0.2130 -0.5251 9282TIP3 H184420 8.260 1.612 1.569 1.1092 -0.6098 0.0410 9282TIP3 H284421 8.145 1.578 1.476 1.0671 1.4343 -0.6824 9283TIP3 OH284422 4.930 10.353 0.621 -0.8046 0.4859 -0.2713 9283TIP3 H184423 5.007 10.304 0.593 -0.2084 0.8021 0.7368 9283TIP3 H284424 4.965 10.439 0.645 -1.6945 1.1088 -1.1431 9284TIP3 OH284425 8.806 9.448 9.657 -0.0805 -0.2612 -0.2626 9284TIP3 H184426 8.867 9.505 9.609 -1.7692 1.3147 -0.6058 9284TIP3 H284427 8.764 9.396 9.588 0.9009 -1.4615 -0.0104 9285TIP3 OH284428 10.387 1.921 10.156 1.1455 -0.4711 0.2598 9285TIP3 H184429 10.406 2.013 10.178 -1.8338 1.3640 -3.7373 9285TIP3 H284430 10.454 1.897 10.092 1.0230 -0.5332 0.1533 9286TIP3 OH284431 11.568 0.026 8.450 -0.2781 -0.1295 0.1042 9286TIP3 H184432 11.630 -0.033 8.493 0.5078 0.0901 -0.7022 9286TIP3 H284433 11.593 0.114 8.481 -1.4515 -0.1924 1.3151 9287TIP3 OH284434 1.846 8.822 11.909 0.2381 -0.4650 0.3064 9287TIP3 H184435 1.893 8.814 11.993 -1.3006 1.2155 1.4119 9287TIP3 H284436 1.756 8.798 11.930 -0.0497 -0.5919 -1.0366 9288TIP3 OH284437 8.087 8.193 1.295 -0.4261 -0.0730 0.1757 9288TIP3 H184438 8.082 8.272 1.241 -2.0213 0.0836 0.5056 9288TIP3 H284439 8.180 8.184 1.316 -0.2886 2.1618 0.7802 9289TIP3 OH284440 2.975 4.586 11.024 -0.4103 0.2094 0.3425 9289TIP3 H184441 2.898 4.540 10.992 -1.7978 1.7549 1.3264 9289TIP3 H284442 2.955 4.610 11.114 1.6287 -0.1865 0.9678 9290TIP3 OH284443 2.594 8.047 3.693 -0.2992 -0.0632 0.6591 9290TIP3 H184444 2.633 8.114 3.749 -1.5267 -0.4549 2.0523 9290TIP3 H284445 2.552 7.986 3.754 -1.4181 -0.6942 -0.6823 9291TIP3 OH284446 7.852 2.054 3.348 -0.7241 -0.0049 0.3933 9291TIP3 H184447 7.795 2.125 3.380 0.4542 1.8733 -1.4466 9291TIP3 H284448 7.933 2.098 3.324 -0.0112 -1.9644 -1.0015 9292TIP3 OH284449 9.876 7.641 9.393 -0.3687 -0.2019 -0.4008 9292TIP3 H184450 9.896 7.734 9.379 0.2884 -0.2905 -0.0804 9292TIP3 H284451 9.797 7.641 9.447 -0.1189 0.1844 -0.0253 9293TIP3 OH284452 11.201 10.444 1.825 0.6619 0.0653 -0.0141 9293TIP3 H184453 11.122 10.489 1.855 -0.3762 -1.6556 -0.0731 9293TIP3 H284454 11.189 10.353 1.852 2.7935 -0.1852 0.2694 9294TIP3 OH284455 8.149 8.312 11.266 0.2447 -0.1965 0.1719 9294TIP3 H184456 8.116 8.399 11.242 -0.7868 -0.7572 -0.5135 9294TIP3 H284457 8.242 8.314 11.240 1.1203 1.6997 2.9217 9295TIP3 OH284458 4.512 11.308 9.921 0.0905 0.2404 -0.0416 9295TIP3 H184459 4.491 11.257 9.843 1.2144 0.1750 -0.3109 9295TIP3 H284460 4.465 11.263 9.992 0.0097 -0.3857 -0.4833 9296TIP3 OH284461 2.211 2.583 10.623 0.3463 -0.2456 -0.1769 9296TIP3 H184462 2.207 2.490 10.647 1.9982 -0.4392 -0.5424 9296TIP3 H284463 2.200 2.629 10.706 -0.8100 -0.7311 -0.0322 9297TIP3 OH284464 0.700 4.240 13.573 -0.1319 -0.4472 0.0416 9297TIP3 H184465 0.631 4.173 13.569 -0.1874 -0.4429 0.8790 9297TIP3 H284466 0.781 4.190 13.563 -0.2073 -0.5629 -0.0011 9298TIP3 OH284467 11.332 4.586 10.767 -0.0725 -0.3799 -0.5212 9298TIP3 H184468 11.371 4.607 10.852 -2.5626 0.7378 0.4369 9298TIP3 H284469 11.326 4.490 10.766 1.0350 -0.4673 0.0442 9299TIP3 OH284470 8.369 1.581 2.752 -0.9773 -0.2833 -0.3709 9299TIP3 H184471 8.412 1.518 2.695 -0.2047 1.2631 -1.5568 9299TIP3 H284472 8.440 1.639 2.782 -1.4842 -0.6037 1.5795 9300TIP3 OH284473 8.433 9.068 11.858 0.2162 0.2619 -0.1536 9300TIP3 H184474 8.406 9.132 11.924 1.3528 0.1080 0.4816 9300TIP3 H284475 8.477 8.999 11.908 -0.6295 -0.8255 -0.8725 9301TIP3 OH284476 8.621 10.144 0.816 0.3949 0.5245 0.4044 9301TIP3 H184477 8.534 10.103 0.815 0.3087 0.6840 -1.0779 9301TIP3 H284478 8.615 10.214 0.751 1.2257 1.4298 1.2793 9302TIP3 OH284479 6.742 2.237 13.017 0.4348 0.0696 -0.7076 9302TIP3 H184480 6.823 2.275 13.052 1.1266 -0.7283 -1.4199 9302TIP3 H284481 6.687 2.224 13.094 0.2129 2.3639 -0.4103 9303TIP3 OH284482 5.066 2.502 12.326 0.2061 0.5024 0.9797 9303TIP3 H184483 4.988 2.447 12.319 1.1315 -0.9558 1.5870 9303TIP3 H284484 5.035 2.583 12.366 -0.6637 -0.8181 3.1227 9304TIP3 OH284485 6.415 2.720 3.526 -0.3252 -0.4610 0.4040 9304TIP3 H184486 6.491 2.777 3.514 -2.1710 2.5968 1.8376 9304TIP3 H284487 6.351 2.752 3.463 -0.9359 -2.0167 0.2025 9305TIP3 OH284488 9.279 9.311 1.703 -0.4933 0.0316 -0.3220 9305TIP3 H184489 9.336 9.323 1.627 -0.4101 1.3735 -0.0780 9305TIP3 H284490 9.338 9.308 1.778 -0.6519 -0.1722 -0.2034 9306TIP3 OH284491 10.319 0.668 12.524 0.2596 -0.2141 0.2484 9306TIP3 H184492 10.303 0.574 12.527 -0.1820 -0.1241 1.1774 9306TIP3 H284493 10.329 0.689 12.431 -0.9087 -0.9674 -0.0579 9307TIP3 OH284494 5.541 9.399 12.083 -0.1444 -0.1037 0.3027 9307TIP3 H184495 5.585 9.335 12.140 -0.1544 -1.9614 -1.6182 9307TIP3 H284496 5.450 9.371 12.081 -0.5553 1.1398 0.8933 9308TIP3 OH284497 4.605 8.244 11.136 -0.5168 0.6698 0.0501 9308TIP3 H184498 4.559 8.308 11.083 -0.3212 0.5857 -0.2206 9308TIP3 H284499 4.694 8.277 11.142 -0.3040 0.1960 -0.4591 9309TIP3 OH284500 9.035 7.800 13.250 -0.4041 -0.3816 0.0539 9309TIP3 H184501 8.994 7.731 13.303 -0.3958 -0.7645 -0.4318 9309TIP3 H284502 9.016 7.775 13.160 1.8042 -1.1540 -0.2573 9310TIP3 OH284503 2.782 0.809 3.705 -0.4291 0.1456 0.0186 9310TIP3 H184504 2.711 0.808 3.769 -1.3498 -5.3813 -0.6194 9310TIP3 H284505 2.739 0.789 3.622 1.5515 -0.6844 -0.8569 9311TIP3 OH284506 5.349 10.304 8.771 0.3379 0.3776 -0.2752 9311TIP3 H184507 5.409 10.378 8.769 -0.3968 1.1793 2.5741 9311TIP3 H284508 5.262 10.344 8.776 0.0005 -0.5492 2.9006 9312TIP3 OH284509 9.671 3.178 10.996 0.2945 -0.0702 0.3803 9312TIP3 H184510 9.640 3.234 10.925 -0.1263 -1.5479 -0.6436 9312TIP3 H284511 9.675 3.236 11.072 -1.1799 1.0976 -0.3753 9313TIP3 OH284512 8.440 5.988 13.189 0.1841 0.0755 0.9270 9313TIP3 H184513 8.360 6.034 13.165 -0.2549 0.1317 2.3921 9313TIP3 H284514 8.487 6.050 13.245 0.1376 -0.8181 1.9821 9314TIP3 OH284515 0.773 8.770 1.377 0.3461 0.9123 1.0018 9314TIP3 H184516 0.791 8.831 1.305 -0.6455 2.0999 1.7194 9314TIP3 H284517 0.849 8.712 1.379 -0.4788 -0.5138 -2.3138 9315TIP3 OH284518 8.823 10.961 1.711 0.3527 -0.0798 -0.0865 9315TIP3 H184519 8.911 10.975 1.748 0.7904 -0.7328 -0.8435 9315TIP3 H284520 8.804 11.042 1.663 -0.3476 0.9101 1.7198 9316TIP3 OH284521 5.847 11.312 10.908 -0.2112 0.3766 -0.4493 9316TIP3 H184522 5.822 11.404 10.908 -1.9289 -0.0541 -0.5005 9316TIP3 H284523 5.797 11.273 10.980 1.6549 -0.2538 0.5811 9317TIP3 OH284524 6.645 11.455 1.991 0.1823 -0.2436 -0.1794 9317TIP3 H184525 6.678 11.403 2.064 -1.3939 -0.3882 0.4654 9317TIP3 H284526 6.634 11.543 2.027 1.2260 0.1637 -0.8009 9318TIP3 OH284527 0.655 9.214 11.558 0.3120 0.2368 0.0286 9318TIP3 H184528 0.591 9.159 11.513 0.4292 0.3229 -0.2454 9318TIP3 H284529 0.674 9.284 11.495 -3.3368 3.3619 1.9616 9319TIP3 OH284530 4.301 8.768 0.969 -0.0066 0.0845 0.3777 9319TIP3 H184531 4.285 8.683 0.929 0.5499 -0.4655 1.2943 9319TIP3 H284532 4.251 8.829 0.915 -1.5811 -0.9988 0.5275 9320TIP3 OH284533 1.766 9.973 0.684 -0.3588 -0.0258 -0.1147 9320TIP3 H184534 1.826 9.951 0.755 -1.5617 -3.2640 0.0906 9320TIP3 H284535 1.798 9.922 0.609 -0.3716 1.6354 -1.3013 9321TIP3 OH284536 4.165 0.055 0.933 0.2039 0.0571 0.4114 9321TIP3 H184537 4.243 0.012 0.897 -0.1447 -0.4353 0.2363 9321TIP3 H284538 4.134 -0.006 1.001 -1.0883 -0.6524 -0.7697 9322TIP3 OH284539 5.347 1.580 9.036 -0.0914 0.0293 -0.5238 9322TIP3 H184540 5.297 1.499 9.035 1.3728 -0.9173 -1.3231 9322TIP3 H284541 5.285 1.647 9.007 -1.4777 -0.6845 0.6955 9323TIP3 OH284542 0.665 0.699 2.971 0.1859 0.1268 -0.6342 9323TIP3 H184543 0.750 0.670 2.937 0.0284 -1.6500 0.3722 9323TIP3 H284544 0.615 0.723 2.893 1.5569 1.1207 -1.2524 9324TIP3 OH284545 1.033 7.445 12.240 0.2873 -0.1712 0.5790 9324TIP3 H184546 1.038 7.349 12.239 1.8300 -0.1698 2.1758 9324TIP3 H284547 0.993 7.465 12.325 -1.5175 0.6245 -0.3929 9325TIP3 OH284548 4.114 0.162 12.766 -0.1283 -0.1889 0.1919 9325TIP3 H184549 4.060 0.141 12.842 0.5347 -1.2222 0.3866 9325TIP3 H284550 4.151 0.248 12.787 -0.0506 -0.4023 0.9778 9326TIP3 OH284551 4.927 1.623 12.931 -0.3471 -0.7255 0.0800 9326TIP3 H184552 4.946 1.712 12.901 -0.8540 -0.3569 0.8302 9326TIP3 H284553 5.010 1.576 12.918 1.1092 0.7593 3.0124 9327TIP3 OH284554 7.627 3.648 1.912 -0.6441 0.2081 0.1589 9327TIP3 H184555 7.713 3.691 1.911 0.2786 -1.5066 0.3177 9327TIP3 H284556 7.564 3.719 1.915 0.7619 1.5372 -0.4700 9328TIP3 OH284557 4.432 3.034 0.044 0.1814 0.0984 0.3750 9328TIP3 H184558 4.473 3.117 0.068 0.6789 -0.3954 1.3099 9328TIP3 H284559 4.441 2.980 0.122 0.9572 -1.2533 -0.6120 9329TIP3 OH284560 3.922 5.680 3.925 -0.0289 -0.3895 -0.1143 9329TIP3 H184561 3.944 5.631 3.846 -1.7304 -4.4493 1.6442 9329TIP3 H284562 3.830 5.704 3.914 0.0965 0.2046 0.0902 9330TIP3 OH284563 7.747 4.129 10.370 0.5830 0.6794 0.0973 9330TIP3 H184564 7.795 4.103 10.449 1.5275 -1.2685 -1.0411 9330TIP3 H284565 7.793 4.207 10.338 2.0336 -0.2299 -0.1009 9331TIP3 OH284566 2.029 7.373 10.700 -0.4904 -0.2446 0.2183 9331TIP3 H184567 1.987 7.389 10.615 0.3914 1.1043 -0.0082 9331TIP3 H284568 2.117 7.342 10.678 -1.3445 -3.2767 0.6871 9332TIP3 OH284569 1.594 8.031 4.742 0.1339 0.2672 0.5882 9332TIP3 H184570 1.602 8.059 4.833 1.9557 -2.4138 1.4001 9332TIP3 H284571 1.509 7.989 4.737 -0.1824 0.8598 0.9048 9333TIP3 OH284572 8.515 3.739 12.991 -0.4760 0.1183 0.4307 9333TIP3 H184573 8.606 3.708 12.991 0.3385 2.3083 0.3303 9333TIP3 H284574 8.462 3.659 12.985 1.4300 -1.2170 0.5103 9334TIP3 OH284575 3.858 6.278 0.388 0.2236 0.2954 -0.0301 9334TIP3 H184576 3.928 6.342 0.394 1.1728 -0.6605 -0.6789 9334TIP3 H284577 3.901 6.193 0.403 -1.2388 -0.1288 2.4897 9335TIP3 OH284578 8.086 10.093 9.513 0.4726 0.0368 -0.0286 9335TIP3 H184579 8.094 10.017 9.570 -1.1962 -0.4458 -0.3882 9335TIP3 H284580 8.171 10.138 9.521 0.8352 -0.8517 1.5876 9336TIP3 OH284581 9.465 2.990 1.031 0.4428 -0.2421 -0.0848 9336TIP3 H184582 9.519 3.014 1.106 -0.0354 -0.8213 0.4475 9336TIP3 H284583 9.418 2.911 1.058 -1.3588 0.7358 -0.2096 9337TIP3 OH284584 7.537 7.748 10.787 -0.4926 0.1699 -0.3547 9337TIP3 H184585 7.488 7.830 10.785 -1.2846 -0.2810 0.1084 9337TIP3 H284586 7.580 7.749 10.873 -0.0034 0.3741 -0.5950 9338TIP3 OH284587 6.899 8.730 9.439 0.1894 0.2849 -0.4397 9338TIP3 H184588 6.943 8.650 9.469 0.0902 0.0384 -0.9363 9338TIP3 H284589 6.968 8.795 9.435 0.5404 -0.1316 -1.3269 9339TIP3 OH284590 3.879 9.225 11.568 -0.1512 -0.0117 0.5016 9339TIP3 H184591 3.903 9.259 11.654 -0.4483 -0.4024 0.7414 9339TIP3 H284592 3.957 9.239 11.514 0.4170 -0.7283 1.1186 9340TIP3 OH284593 7.984 0.007 10.881 0.6142 0.0980 0.5537 9340TIP3 H184594 7.986 0.045 10.794 0.8041 0.9941 0.9372 9340TIP3 H284595 7.921 0.061 10.930 -0.6995 -1.3559 0.5517 9341TIP3 OH284596 1.606 11.268 0.921 0.4624 -0.0599 -0.4621 9341TIP3 H184597 1.660 11.302 0.992 -0.3894 -0.2904 0.3259 9341TIP3 H284598 1.603 11.173 0.936 -0.9592 0.0496 0.1180 9342TIP3 OH284599 4.413 2.723 11.348 0.0270 0.5311 -0.1804 9342TIP3 H184600 4.438 2.729 11.256 -0.0227 0.2389 -0.2133 9342TIP3 H284601 4.324 2.758 11.351 0.0013 0.4717 -0.2549 9343TIP3 OH284602 11.070 0.860 13.047 0.5508 0.3893 -0.0313 9343TIP3 H184603 11.099 0.944 13.013 0.2037 1.1827 1.5350 9343TIP3 H284604 10.984 0.877 13.084 0.2721 -0.7702 -0.1028 9344TIP3 OH284605 4.065 0.024 12.123 0.0988 0.1410 0.0293 9344TIP3 H184606 3.990 0.072 12.087 1.1843 0.6965 -1.6420 9344TIP3 H284607 4.036 -0.067 12.126 -1.2648 0.5714 1.2097 9345TIP3 OH284608 5.988 10.995 8.638 -0.6038 0.1671 -0.0267 9345TIP3 H184609 6.052 11.066 8.631 1.3877 -1.3584 1.4323 9345TIP3 H284610 5.928 11.009 8.565 0.6957 2.3648 -0.7632 9346TIP3 OH284611 6.111 1.902 0.782 -0.4135 -0.2860 0.7809 9346TIP3 H184612 6.175 1.873 0.717 0.2747 1.9936 0.3246 9346TIP3 H284613 6.037 1.842 0.772 1.6751 -3.1823 1.5068 9347TIP3 OH284614 2.126 1.989 2.830 -0.0110 0.9100 -0.1844 9347TIP3 H184615 2.210 1.946 2.844 0.1241 1.1378 -0.3022 9347TIP3 H284616 2.082 1.936 2.764 -0.4388 0.1219 0.7119 9348TIP3 OH284617 3.131 0.194 0.991 -0.3596 -0.4850 -0.9552 9348TIP3 H184618 3.056 0.225 0.941 -0.0160 1.3502 -0.3968 9348TIP3 H284619 3.115 0.100 1.001 -2.4630 -0.2011 -1.0503 9349TIP3 OH284620 11.592 3.109 11.514 0.1734 -0.3980 -0.0539 9349TIP3 H184621 11.604 3.017 11.492 0.4484 -0.0946 -1.2771 9349TIP3 H284622 11.648 3.156 11.452 1.2793 0.5309 1.5735 9350TIP3 OH284623 8.372 11.346 9.970 -0.0187 -0.1361 0.1091 9350TIP3 H184624 8.288 11.300 9.971 0.6094 -1.3348 1.5615 9350TIP3 H284625 8.385 11.370 9.878 -1.1165 -1.5207 -0.4497 9351TIP3 OH284626 11.167 10.144 12.501 -0.0489 -0.1014 0.0363 9351TIP3 H184627 11.098 10.078 12.494 0.4773 -0.7644 0.8117 9351TIP3 H284628 11.169 10.167 12.594 -0.1177 0.9068 -0.1982 9352TIP3 OH284629 3.327 8.269 9.369 -0.4668 -0.3717 -0.1951 9352TIP3 H184630 3.408 8.283 9.418 -1.3619 0.5337 1.0775 9352TIP3 H284631 3.259 8.258 9.436 -1.7022 0.7209 -1.2216 9353TIP3 OH284632 7.698 0.160 13.298 0.0169 -0.0022 0.4701 9353TIP3 H184633 7.708 0.239 13.245 3.5846 -0.9289 -0.4912 9353TIP3 H284634 7.656 0.097 13.240 3.1258 -0.7413 -1.1846 9354TIP3 OH284635 9.453 10.654 10.375 0.1896 -0.0985 0.3210 9354TIP3 H184636 9.462 10.707 10.455 1.1351 -0.9277 0.7815 9354TIP3 H284637 9.389 10.702 10.322 2.7367 2.8638 -0.3859 9355TIP3 OH284638 0.113 5.487 1.574 -0.2248 -0.5658 -0.2169 9355TIP3 H184639 0.199 5.509 1.539 -0.1204 -1.5788 -0.6391 9355TIP3 H284640 0.052 5.507 1.502 -0.1166 -1.7235 -0.6437 9356TIP3 OH284641 8.289 5.025 0.265 0.0291 0.3601 0.4704 9356TIP3 H184642 8.297 5.075 0.184 -0.0004 1.4016 1.0794 9356TIP3 H284643 8.213 4.969 0.251 2.0325 -2.0750 -1.5030 9357TIP3 OH284644 10.570 8.635 11.056 -0.0138 -0.4960 -0.3022 9357TIP3 H184645 10.643 8.697 11.049 0.7311 -1.1402 1.3960 9357TIP3 H284646 10.540 8.642 11.146 -2.6546 0.3601 -1.1781 9358TIP3 OH284647 7.966 1.167 12.317 -0.2780 -0.1127 0.4051 9358TIP3 H184648 7.891 1.216 12.349 -0.1416 1.0989 -1.0423 9358TIP3 H284649 7.929 1.088 12.278 -0.7583 0.2674 0.0924 9359TIP3 OH284650 7.374 4.231 13.204 0.2364 -0.3219 1.0492 9359TIP3 H184651 7.456 4.181 13.206 0.2261 -0.3380 1.0673 9359TIP3 H284652 7.306 4.166 13.188 0.4656 -0.0205 -1.7597 9360TIP3 OH284653 6.653 7.211 10.531 0.2268 0.3731 1.1567 9360TIP3 H184654 6.717 7.151 10.569 -0.4595 0.5444 2.6504 9360TIP3 H284655 6.630 7.172 10.447 0.0377 -1.2774 1.9503 9361TIP3 OH284656 1.049 1.449 8.944 -0.7817 -0.6120 -0.0589 9361TIP3 H184657 0.973 1.488 8.986 -0.0435 -1.0245 1.7679 9361TIP3 H284658 1.013 1.377 8.892 -1.8339 0.5877 -1.0538 9362TIP3 OH284659 2.642 7.264 9.197 -0.1630 0.3301 -0.3194 9362TIP3 H184660 2.679 7.335 9.251 1.2481 -0.4621 -0.1963 9362TIP3 H284661 2.603 7.309 9.122 0.4540 1.2681 -0.0981 9363TIP3 OH284662 8.119 2.080 8.490 -0.0881 0.7253 -0.3963 9363TIP3 H184663 8.065 2.155 8.468 0.0831 0.9484 -0.0544 9363TIP3 H284664 8.126 2.031 8.408 1.1228 1.9179 -1.0502 9364TIP3 OH284665 6.903 0.359 10.893 0.9957 -0.3840 -0.2613 9364TIP3 H184666 6.883 0.353 10.799 0.3312 -0.9298 -0.0927 9364TIP3 H284667 6.875 0.447 10.918 -1.8524 -1.2892 0.0844 9365TIP3 OH284668 8.189 3.532 1.513 0.2425 0.3767 0.4057 9365TIP3 H184669 8.106 3.485 1.511 0.1229 0.5702 0.8694 9365TIP3 H284670 8.250 3.474 1.467 0.3911 -0.8219 2.0501 9366TIP3 OH284671 0.824 3.422 0.725 -0.4393 0.1537 0.0289 9366TIP3 H184672 0.750 3.374 0.762 0.6322 -0.5964 1.3079 9366TIP3 H284673 0.793 3.451 0.639 -1.5720 -1.7672 -0.2834 9367TIP3 OH284674 0.261 3.233 0.197 -0.0177 -0.1735 -0.8328 9367TIP3 H184675 0.309 3.163 0.152 1.8948 2.1288 -2.6599 9367TIP3 H284676 0.170 3.203 0.197 0.7159 -2.6796 -1.4270 9368TIP3 OH284677 3.072 0.058 2.292 0.6003 -0.4453 0.0818 9368TIP3 H184678 3.096 -0.022 2.338 0.4236 -1.6748 -1.8925 9368TIP3 H284679 2.983 0.078 2.323 0.9493 -0.5420 1.1748 9369TIP3 OH284680 1.306 0.947 10.236 -0.4715 -0.0776 -0.1503 9369TIP3 H184681 1.314 0.894 10.315 0.1218 -0.7252 -0.6378 9369TIP3 H284682 1.235 1.008 10.256 -1.1731 -1.0411 0.4310 9370TIP3 OH284683 4.425 6.640 11.464 0.0106 -0.1017 -0.1594 9370TIP3 H184684 4.438 6.558 11.510 -2.9186 -0.1933 0.6728 9370TIP3 H284685 4.439 6.708 11.530 1.2192 0.0608 -0.5511 9371TIP3 OH284686 7.332 1.442 1.186 0.7096 -0.3364 -0.6717 9371TIP3 H184687 7.261 1.406 1.133 -0.2297 1.1403 -0.4729 9371TIP3 H284688 7.411 1.404 1.148 -0.1306 -1.7410 -1.1317 9372TIP3 OH284689 8.018 9.235 11.264 0.7253 -0.3292 -0.2604 9372TIP3 H184690 8.006 9.244 11.359 2.1356 -1.5743 0.0642 9372TIP3 H284691 8.102 9.190 11.255 0.8340 0.1942 -2.1300 9373TIP3 OH284692 7.597 8.776 8.654 -0.2927 0.3493 -0.2867 9373TIP3 H184693 7.667 8.839 8.634 -0.0635 0.5692 1.1342 9373TIP3 H284694 7.643 8.703 8.695 -0.9335 0.7231 1.1446 9374TIP3 OH284695 7.606 8.317 10.108 0.3178 0.5499 -0.1714 9374TIP3 H184696 7.609 8.410 10.088 -0.9336 0.5981 -0.2334 9374TIP3 H284697 7.605 8.274 10.022 0.3742 0.5013 -0.1479 9375TIP3 OH284698 4.841 2.120 13.013 -0.4173 -0.3717 -0.3388 9375TIP3 H184699 4.804 2.208 13.021 1.8335 0.5927 0.5279 9375TIP3 H284700 4.892 2.109 13.094 -0.3240 -2.3102 -0.6262 9376TIP3 OH284701 2.874 8.909 11.038 -0.0091 0.6754 0.0768 9376TIP3 H184702 2.873 8.945 11.127 -0.9938 0.5283 0.1348 9376TIP3 H284703 2.953 8.855 11.035 -0.7492 -0.5281 1.3653 9377TIP3 OH284704 2.496 1.454 10.963 0.4345 -0.2141 0.2317 9377TIP3 H184705 2.455 1.459 10.876 2.3417 0.3100 -0.6871 9377TIP3 H284706 2.476 1.538 11.004 1.2322 0.3520 -0.5204 9378TIP3 OH284707 0.606 1.376 12.662 -0.0025 0.4534 -0.1916 9378TIP3 H184708 0.652 1.456 12.639 0.9424 0.0561 0.2627 9378TIP3 H284709 0.672 1.321 12.703 -0.6737 -0.5059 -0.3601 9379TIP3 OH284710 11.327 4.610 13.082 0.1278 0.2635 -0.2034 9379TIP3 H184711 11.246 4.571 13.049 -0.6089 0.1147 1.6107 9379TIP3 H284712 11.320 4.600 13.177 0.6799 3.2871 0.2585 9380TIP3 OH284713 8.529 11.432 9.746 -0.0071 -0.5872 0.0062 9380TIP3 H184714 8.508 11.406 9.656 1.9766 1.3569 -1.1377 9380TIP3 H284715 8.599 11.372 9.772 0.9092 0.1652 -0.6256 9381TIP3 OH284716 10.938 6.031 9.533 -0.1352 -0.5884 0.1588 9381TIP3 H184717 10.947 6.102 9.597 0.1775 -1.6924 1.3876 9381TIP3 H284718 10.881 5.967 9.576 1.4961 -2.1738 0.1038 9382TIP3 OH284719 10.004 3.197 10.651 0.0952 -0.1773 0.6943 9382TIP3 H184720 10.099 3.205 10.660 0.3099 -1.4015 -0.2694 9382TIP3 H284721 9.977 3.145 10.726 0.3683 -0.9167 0.2879 9383TIP3 OH284722 1.415 9.363 10.161 -0.2456 -0.0186 0.5426 9383TIP3 H184723 1.446 9.452 10.176 -0.2825 0.3753 -1.4235 9383TIP3 H284724 1.320 9.373 10.150 -0.1357 -0.1545 -0.5828 9384TIP3 OH284725 7.667 0.972 2.218 0.3428 -0.7842 0.1598 9384TIP3 H184726 7.730 0.991 2.148 0.4944 0.6176 0.6388 9384TIP3 H284727 7.720 0.969 2.298 -0.1488 0.2598 0.5461 9385TIP3 OH284728 4.308 10.278 11.825 -0.4058 0.1320 0.6983 9385TIP3 H184729 4.371 10.344 11.796 0.1617 -0.7187 -0.0564 9385TIP3 H284730 4.357 10.197 11.827 -1.3001 -0.4205 0.8311 9386TIP3 OH284731 4.961 7.233 9.791 0.0415 0.0013 -0.2398 9386TIP3 H184732 5.018 7.226 9.867 -0.6792 0.6087 0.3703 9386TIP3 H284733 4.973 7.322 9.759 0.3989 -0.2721 -0.8980 9387TIP3 OH284734 2.459 4.002 9.709 -0.2191 0.0260 -0.0715 9387TIP3 H184735 2.455 3.915 9.749 1.5252 -0.2386 -0.3897 9387TIP3 H284736 2.381 4.046 9.741 -0.2417 -1.0654 1.5166 9388TIP3 OH284737 8.291 7.321 4.369 -0.3843 -0.0931 0.2221 9388TIP3 H184738 8.306 7.381 4.441 -0.3285 1.2008 -0.8237 9388TIP3 H284739 8.353 7.250 4.384 0.8272 0.9884 0.5588 9389TIP3 OH284740 4.557 11.051 8.629 -0.5469 -0.3037 -0.5877 9389TIP3 H184741 4.585 10.978 8.683 -2.4837 -0.0343 0.9004 9389TIP3 H284742 4.598 11.035 8.544 2.4483 -0.8472 0.8323 9390TIP3 OH284743 0.221 10.440 4.545 -0.6500 0.4504 -0.4435 9390TIP3 H184744 0.249 10.361 4.499 0.0072 0.7409 -0.5461 9390TIP3 H284745 0.238 10.422 4.638 0.7904 0.9809 -0.5844 9391TIP3 OH284746 2.893 0.411 0.185 -0.4076 -0.3508 0.0457 9391TIP3 H184747 2.947 0.490 0.192 -2.2373 1.0994 -1.2222 9391TIP3 H284748 2.912 0.378 0.097 -2.3872 0.8905 -0.9228 9392TIP3 OH284749 9.412 1.762 8.751 0.4334 -0.5998 -0.1467 9392TIP3 H184750 9.477 1.833 8.749 0.0155 -0.1686 0.8248 9392TIP3 H284751 9.437 1.705 8.679 0.6989 0.6087 -1.0537 9393TIP3 OH284752 7.699 5.369 4.228 0.4344 0.3829 0.3870 9393TIP3 H184753 7.765 5.390 4.162 0.8513 0.0518 0.6912 9393TIP3 H284754 7.702 5.274 4.236 -0.7792 0.2664 -0.3018 9394TIP3 OH284755 0.386 9.297 10.914 -0.3168 0.0835 0.3964 9394TIP3 H184756 0.460 9.238 10.930 -1.0601 -1.0296 -0.1225 9394TIP3 H284757 0.310 9.240 10.912 -0.9954 0.9736 -0.7639 9395TIP3 OH284758 2.190 2.789 4.213 0.4740 -0.0634 -0.4113 9395TIP3 H184759 2.165 2.697 4.226 1.8166 -0.3363 0.4919 9395TIP3 H284760 2.233 2.789 4.127 -0.4045 -0.0629 -0.8654 9396TIP3 OH284761 7.740 10.085 11.525 0.2743 -0.2113 0.1477 9396TIP3 H184762 7.670 10.147 11.546 -0.8275 -0.9965 -1.0477 9396TIP3 H284763 7.696 10.014 11.479 2.0486 -0.0036 -2.0625 9397TIP3 OH284764 5.643 7.893 1.536 -0.3039 0.0364 -0.7697 9397TIP3 H184765 5.656 7.977 1.580 -1.6893 -0.2164 0.1907 9397TIP3 H284766 5.569 7.854 1.581 2.1385 -3.1315 0.9634 9398TIP3 OH284767 4.722 2.413 4.091 0.3956 0.9106 0.1836 9398TIP3 H184768 4.668 2.335 4.104 -1.0172 2.0312 1.3652 9398TIP3 H284769 4.679 2.461 4.020 0.3189 1.3971 0.5528 9399TIP3 OH284770 6.573 0.138 9.458 0.1304 -0.0131 0.1384 9399TIP3 H184771 6.567 0.080 9.535 0.9999 2.1248 1.9253 9399TIP3 H284772 6.621 0.087 9.393 1.3967 -1.0976 1.8440 9400TIP3 OH284773 2.474 4.552 9.757 0.0137 -0.1046 0.2351 9400TIP3 H184774 2.563 4.529 9.784 -0.1551 -0.0555 0.8446 9400TIP3 H284775 2.483 4.636 9.712 0.6979 -1.4032 -2.3059 9401TIP3 OH284776 2.354 2.049 13.168 -0.2702 -0.4198 -0.4519 9401TIP3 H184777 2.300 2.128 13.170 -0.1076 -0.3091 -0.4165 9401TIP3 H284778 2.423 2.065 13.233 -2.0973 -1.9417 2.0292 9402TIP3 OH284779 4.832 3.569 0.774 0.0539 0.4325 -0.4466 9402TIP3 H184780 4.862 3.650 0.733 1.1626 0.7761 0.9474 9402TIP3 H284781 4.881 3.500 0.728 1.3758 0.8208 0.3010 9403TIP3 OH284782 8.144 0.772 0.913 0.1916 0.5757 0.5899 9403TIP3 H184783 8.147 0.750 1.006 1.2339 2.6199 1.1056 9403TIP3 H284784 8.171 0.692 0.869 -0.1866 -0.3919 2.0424 9404TIP3 OH284785 6.186 8.537 0.581 -0.3142 -0.0775 0.5363 9404TIP3 H184786 6.166 8.474 0.650 -0.7745 -0.4959 0.0372 9404TIP3 H284787 6.265 8.582 0.611 0.3989 -1.3222 0.6367 9405TIP3 OH284788 9.847 2.336 2.730 0.5483 -0.5052 -0.7562 9405TIP3 H184789 9.852 2.431 2.724 2.2309 -0.5425 -0.4340 9405TIP3 H284790 9.804 2.309 2.648 0.1192 0.5107 -0.8765 9406TIP3 OH284791 1.242 5.794 9.882 -0.8412 -0.2718 -0.4380 9406TIP3 H184792 1.292 5.748 9.949 -1.8975 0.7736 1.1314 9406TIP3 H284793 1.164 5.740 9.869 -1.6028 0.5147 0.6828 9407TIP3 OH284794 3.869 5.685 10.737 0.1423 -0.3833 0.1119 9407TIP3 H184795 3.825 5.689 10.822 2.0721 -1.1513 1.2067 9407TIP3 H284796 3.801 5.707 10.674 -1.4548 -0.1987 1.8154 9408TIP3 OH284797 3.751 1.555 0.836 -0.4273 -0.2563 0.0727 9408TIP3 H184798 3.675 1.567 0.780 1.0105 1.8055 -1.5865 9408TIP3 H284799 3.777 1.464 0.821 -3.0070 -1.3160 1.4016 9409TIP3 OH284800 8.254 9.999 0.149 -0.2788 0.1222 0.1298 9409TIP3 H184801 8.212 9.914 0.133 0.1280 -0.2940 1.2063 9409TIP3 H284802 8.344 9.987 0.121 0.3207 -0.4713 2.1590 9410TIP3 OH284803 5.343 1.700 1.229 -0.1379 -0.0913 -0.0576 9410TIP3 H184804 5.383 1.670 1.311 2.1550 -0.2825 -1.1499 9410TIP3 H284805 5.343 1.623 1.173 0.1402 0.4792 -0.8594 9411TIP3 OH284806 6.705 1.349 3.153 -0.2232 -0.0939 0.3046 9411TIP3 H184807 6.781 1.310 3.111 -1.7909 -1.6955 -1.1868 9411TIP3 H284808 6.708 1.442 3.128 2.2108 0.3494 1.8757 9412TIP3 OH284809 6.080 10.741 10.071 0.6799 -0.1612 0.3858 9412TIP3 H184810 6.007 10.679 10.082 -0.4379 0.3816 -2.7706 9412TIP3 H284811 6.037 10.826 10.057 2.0602 0.6894 1.0626 9413TIP3 OH284812 8.495 4.371 11.064 -0.6941 0.3851 0.4942 9413TIP3 H184813 8.539 4.321 11.133 -0.6879 -0.1176 0.1270 9413TIP3 H284814 8.561 4.434 11.035 -0.1284 -0.4950 -0.1872 9414TIP3 OH284815 6.440 9.479 1.432 0.4437 -0.4249 -0.7623 9414TIP3 H184816 6.519 9.437 1.466 -0.2335 -1.2555 -0.1620 9414TIP3 H284817 6.402 9.414 1.373 -0.6680 -0.7260 0.2431 9415TIP3 OH284818 1.931 0.835 8.719 0.7491 -0.5322 1.1086 9415TIP3 H184819 2.022 0.859 8.699 -0.0914 2.0292 -0.1451 9415TIP3 H284820 1.916 0.756 8.667 2.1016 -0.6698 0.8837 9416TIP3 OH284821 8.281 1.814 1.500 -0.2239 0.3968 0.3370 9416TIP3 H184822 8.211 1.837 1.561 0.3263 -0.5115 1.3320 9416TIP3 H284823 8.250 1.848 1.416 -1.9180 -0.0710 0.7188 9417TIP3 OH284824 6.917 8.690 11.211 0.4573 1.0165 -0.6497 9417TIP3 H184825 6.935 8.762 11.151 1.0813 1.2490 -0.1972 9417TIP3 H284826 6.857 8.728 11.276 -1.6983 0.2697 -2.1049 9418TIP3 OH284827 2.625 1.385 3.187 0.0086 0.0008 0.2830 9418TIP3 H184828 2.590 1.305 3.227 -1.2108 1.0841 1.5017 9418TIP3 H284829 2.647 1.441 3.261 2.7606 0.0750 -0.5123 9419TIP3 OH284830 7.163 0.088 9.527 -0.3458 0.4881 -0.2942 9419TIP3 H184831 7.184 0.000 9.496 -2.1547 -0.2723 0.5263 9419TIP3 H284832 7.167 0.143 9.448 1.7192 -0.1051 -0.6526 9420TIP3 OH284833 6.042 0.663 9.248 0.6199 0.0303 0.2067 9420TIP3 H184834 5.990 0.597 9.201 1.1585 0.5754 -1.2085 9420TIP3 H284835 6.013 0.655 9.339 -2.2860 0.6123 -0.5534 9421TIP3 OH284836 11.010 5.679 1.897 -0.2805 -0.6383 -0.2072 9421TIP3 H184837 11.048 5.645 1.817 -0.9884 -0.1985 -0.7417 9421TIP3 H284838 11.070 5.652 1.966 0.8296 -0.2277 -0.9925 9422TIP3 OH284839 0.604 5.893 0.938 -0.2416 -0.1462 -0.1220 9422TIP3 H184840 0.629 5.981 0.911 0.3712 -0.8099 -1.8057 9422TIP3 H284841 0.525 5.874 0.888 -0.2959 -0.6205 0.1394 9423TIP3 OH284842 9.124 6.261 11.310 -0.2746 -0.1465 0.7935 9423TIP3 H184843 9.047 6.284 11.363 -1.6245 -0.7931 -0.7880 9423TIP3 H284844 9.154 6.345 11.275 -0.6350 0.0436 0.9274 9424TIP3 OH284845 8.828 4.536 1.135 -0.0515 0.6652 0.3858 9424TIP3 H184846 8.864 4.598 1.072 -0.7941 0.1481 -0.5678 9424TIP3 H284847 8.741 4.569 1.155 -0.9894 -0.7360 -1.1522 9425TIP3 OH284848 9.153 8.914 9.995 0.4301 0.1360 0.4547 9425TIP3 H184849 9.131 8.982 9.931 0.3753 -0.7981 -0.5466 9425TIP3 H284850 9.239 8.938 10.028 -0.0515 1.2727 0.9115 9426TIP3 OH284851 7.260 9.633 10.224 0.0236 -0.1091 0.3585 9426TIP3 H184852 7.179 9.583 10.216 1.0406 -1.6038 -1.6590 9426TIP3 H284853 7.273 9.643 10.318 -2.2895 -0.1081 0.7376 9427TIP3 OH284854 4.814 10.158 10.102 -0.4368 0.2457 -0.2497 9427TIP3 H184855 4.821 10.129 10.192 -3.9214 0.6195 0.2881 9427TIP3 H284856 4.792 10.251 10.108 -2.5441 -0.1099 -1.3043 9428TIP3 OH284857 3.964 9.460 3.460 0.3444 0.1081 0.2765 9428TIP3 H184858 3.963 9.368 3.486 2.6260 -0.0167 0.1063 9428TIP3 H284859 4.010 9.505 3.532 1.3542 0.7058 -0.7058 9429TIP3 OH284860 4.822 10.421 9.955 -0.3015 0.1653 0.4090 9429TIP3 H184861 4.757 10.443 9.888 -1.4628 -2.2205 0.6551 9429TIP3 H284862 4.770 10.405 10.034 0.6266 -1.2247 0.7687 9430TIP3 OH284863 9.218 1.540 9.480 0.4812 0.1745 -0.4792 9430TIP3 H184864 9.312 1.532 9.495 0.3746 -0.8817 -0.2867 9430TIP3 H284865 9.187 1.450 9.478 -0.5239 0.5155 -0.5889 9431TIP3 OH284866 5.762 0.548 13.425 -0.8138 -0.0473 -0.6563 9431TIP3 H184867 5.721 0.538 13.339 -0.5735 -1.7328 -0.5988 9431TIP3 H284868 5.800 0.463 13.444 0.7175 0.8069 0.3369 9432TIP3 OH284869 0.452 7.714 11.162 0.3654 -0.2556 -0.8478 9432TIP3 H184870 0.469 7.778 11.231 1.4679 0.1850 -1.5016 9432TIP3 H284871 0.383 7.754 11.109 -1.3806 -1.1363 0.6505 9433TIP3 OH284872 5.703 7.234 0.372 0.6504 -0.6960 -0.0294 9433TIP3 H184873 5.745 7.267 0.293 0.1468 -0.0692 -0.0495 9433TIP3 H284874 5.732 7.294 0.441 0.3632 -0.6878 0.0854 9434TIP3 OH284875 0.213 -0.011 11.668 1.0035 0.0125 -0.5332 9434TIP3 H184876 0.200 0.083 11.660 1.1558 -0.0382 -1.4187 9434TIP3 H284877 0.244 -0.039 11.582 1.4786 -0.7634 -0.1215 9435TIP3 OH284878 2.274 0.203 11.757 -0.5419 -0.6233 -0.4954 9435TIP3 H184879 2.188 0.239 11.736 -0.4299 -0.6721 -1.0542 9435TIP3 H284880 2.294 0.238 11.844 -1.2177 -0.7880 -0.2662 9436TIP3 OH284881 11.188 9.462 13.346 -0.4284 -0.0917 0.1581 9436TIP3 H184882 11.206 9.408 13.269 2.6595 -1.5189 1.7236 9436TIP3 H284883 11.245 9.427 13.414 -1.5591 2.3907 2.5566 9437TIP3 OH284884 11.186 3.071 1.488 -0.4397 -0.6695 0.1508 9437TIP3 H184885 11.235 3.089 1.407 0.0851 1.7151 0.9181 9437TIP3 H284886 11.252 3.043 1.551 -0.7929 -2.1452 -0.1161 9438TIP3 OH284887 1.273 8.176 12.313 0.1220 -0.0027 0.2701 9438TIP3 H184888 1.305 8.214 12.395 -0.0096 0.1225 0.2622 9438TIP3 H284889 1.232 8.249 12.267 -0.5570 -0.2472 0.4662 9439TIP3 OH284890 0.866 10.129 3.705 -0.0707 -0.3531 1.1845 9439TIP3 H184891 0.887 10.221 3.721 1.4572 -0.9353 2.8212 9439TIP3 H284892 0.810 10.131 3.628 1.6844 1.7782 -0.1722 9440TIP3 OH284893 4.996 1.420 3.396 -0.0633 0.1252 -0.3610 9440TIP3 H184894 5.054 1.487 3.357 -0.4472 2.0813 2.1781 9440TIP3 H284895 4.914 1.430 3.347 -0.0703 1.4630 -0.1252 9441TIP3 OH284896 7.560 3.990 9.714 0.2095 -0.0273 0.2779 9441TIP3 H184897 7.625 3.920 9.721 0.5161 0.0907 -1.1138 9441TIP3 H284898 7.524 3.998 9.803 0.8834 -1.2473 0.6877 9442TIP3 OH284899 8.005 9.006 10.676 0.1828 0.1682 -0.3412 9442TIP3 H184900 8.036 8.991 10.765 2.1587 0.0383 -1.0132 9442TIP3 H284901 7.935 8.942 10.665 0.3650 -0.2784 0.8799 9443TIP3 OH284902 5.266 10.527 9.327 0.2113 -0.2735 -0.4268 9443TIP3 H184903 5.322 10.557 9.256 0.5781 1.4880 0.5460 9443TIP3 H284904 5.213 10.603 9.350 -1.4742 -1.4387 -0.2438 9444TIP3 OH284905 4.032 10.438 10.949 0.6735 0.1899 0.7900 9444TIP3 H184906 4.027 10.508 10.883 0.3261 -0.8141 -0.2712 9444TIP3 H284907 4.122 10.407 10.944 0.7795 0.4262 1.1418 9445TIP3 OH284908 8.865 2.629 8.024 -0.1442 -0.3420 0.7616 9445TIP3 H184909 8.782 2.596 7.988 -1.0537 1.6103 0.8991 9445TIP3 H284910 8.927 2.557 8.012 -0.8539 -0.5237 -2.9532 9446TIP3 OH284911 10.688 6.521 12.326 0.3430 0.0148 0.5157 9446TIP3 H184912 10.653 6.588 12.385 2.7355 -0.0411 2.1194 9446TIP3 H284913 10.777 6.507 12.356 1.1685 -1.1702 -2.1975 9447TIP3 OH284914 3.198 5.333 2.190 -0.3678 -0.1591 -0.1505 9447TIP3 H184915 3.111 5.342 2.230 -0.3882 1.0950 -0.4405 9447TIP3 H284916 3.189 5.373 2.104 0.2582 -0.8964 -0.5739 9448TIP3 OH284917 7.761 10.336 2.346 -0.4783 0.7483 -0.2166 9448TIP3 H184918 7.774 10.247 2.378 -1.1408 0.2550 -1.2621 9448TIP3 H284919 7.792 10.334 2.256 -0.3391 1.6246 -0.1965 9449TIP3 OH284920 3.279 9.924 12.335 -0.5867 0.0429 0.5207 9449TIP3 H184921 3.227 9.945 12.257 -0.0931 1.9447 0.6530 9449TIP3 H284922 3.244 9.980 12.403 -0.6814 -1.2478 1.5836 9450TIP3 OH284923 8.016 2.803 2.895 -0.2103 0.0594 -0.3643 9450TIP3 H184924 7.944 2.852 2.858 0.8240 1.8322 -0.1281 9450TIP3 H284925 8.095 2.847 2.863 0.7439 0.3650 2.1758 9451TIP3 OH284926 4.629 9.920 11.365 -0.4208 0.2547 -0.3757 9451TIP3 H184927 4.623 9.868 11.445 -0.9679 0.9312 0.0379 9451TIP3 H284928 4.710 9.969 11.373 0.1518 -0.5961 -0.8179 9452TIP3 OH284929 4.515 2.455 10.542 0.5217 0.1523 -0.2700 9452TIP3 H184930 4.473 2.449 10.456 0.6878 -1.1482 -0.2665 9452TIP3 H284931 4.452 2.415 10.602 1.0232 -0.2285 0.0008 9453TIP3 OH284932 11.154 10.799 8.912 0.3762 -0.0693 0.3619 9453TIP3 H184933 11.134 10.854 8.837 1.5065 0.5536 0.5017 9453TIP3 H284934 11.240 10.828 8.942 1.2657 -2.2409 0.1280 9454TIP3 OH284935 6.916 1.604 11.069 0.7807 -0.2703 0.7172 9454TIP3 H184936 6.945 1.521 11.107 1.8806 -0.1650 0.1406 9454TIP3 H284937 6.874 1.650 11.142 1.6228 -0.6403 1.4583 9455TIP3 OH284938 7.904 3.058 8.942 -0.3008 0.1788 0.6730 9455TIP3 H184939 7.822 3.009 8.944 1.1329 -2.3896 0.5047 9455TIP3 H284940 7.896 3.122 9.013 -2.2123 -0.3678 0.9863 9456TIP3 OH284941 11.246 1.583 10.089 0.3169 -0.8326 0.4848 9456TIP3 H184942 11.298 1.608 10.166 0.2075 0.9119 0.0287 9456TIP3 H284943 11.310 1.553 10.025 0.4600 -1.7147 1.0235 9457TIP3 OH284944 0.715 8.125 9.515 0.0179 0.0161 0.2748 9457TIP3 H184945 0.804 8.096 9.497 0.0231 0.1778 0.0251 9457TIP3 H284946 0.715 8.150 9.607 0.2538 0.0993 0.2531 9458TIP3 OH284947 11.137 2.156 9.290 0.0305 0.2728 -0.3395 9458TIP3 H184948 11.052 2.171 9.332 0.0155 0.5600 -0.4783 9458TIP3 H284949 11.174 2.243 9.278 -0.0261 0.2070 -1.0559 9459TIP3 OH284950 4.372 10.285 9.035 0.6047 0.3253 -0.6287 9459TIP3 H184951 4.325 10.233 8.970 0.1956 0.2558 -0.2808 9459TIP3 H284952 4.465 10.264 9.020 0.5157 0.2991 -1.1760 9460TIP3 OH284953 7.125 10.278 0.330 -0.9661 0.3583 -0.2417 9460TIP3 H184954 7.035 10.308 0.337 -1.1474 -0.2723 0.2205 9460TIP3 H284955 7.122 10.210 0.262 -1.0597 -0.4589 0.5644 9461TIP3 OH284956 0.319 9.005 3.735 -0.0616 -0.2828 0.8791 9461TIP3 H184957 0.404 9.046 3.749 -0.1166 -0.3442 1.4058 9461TIP3 H284958 0.334 8.945 3.662 -0.1773 1.2409 -0.4409 9462TIP3 OH284959 6.731 3.854 11.623 0.0016 -1.1012 0.5291 9462TIP3 H184960 6.761 3.772 11.661 2.1651 -0.0673 1.2478 9462TIP3 H284961 6.807 3.912 11.630 -1.1207 0.6400 -0.9087 9463TIP3 OH284962 8.475 11.566 13.102 -0.1486 0.2478 0.2703 9463TIP3 H184963 8.509 11.625 13.035 -1.1604 0.8567 0.2647 9463TIP3 H284964 8.506 11.602 13.185 0.5305 -0.1133 0.1771 9464TIP3 OH284965 10.143 2.348 0.332 -0.2600 0.4412 -0.0898 9464TIP3 H184966 10.103 2.342 0.245 1.6084 -0.5422 -0.9365 9464TIP3 H284967 10.176 2.437 0.337 1.1895 0.0203 -1.1860 9465TIP3 OH284968 4.573 5.712 11.557 0.7755 0.0343 0.4450 9465TIP3 H184969 4.527 5.794 11.540 1.2281 0.4907 1.3374 9465TIP3 H284970 4.514 5.644 11.525 0.3868 0.7082 -0.2910 9466TIP3 OH284971 0.260 10.713 10.553 -0.0279 -0.0373 -0.6202 9466TIP3 H184972 0.270 10.777 10.482 -0.9742 0.0271 -0.7086 9466TIP3 H284973 0.308 10.750 10.626 -0.9674 1.0332 -0.5162 9467TIP3 OH284974 9.177 11.247 11.901 0.0040 0.4893 -0.0875 9467TIP3 H184975 9.104 11.184 11.900 0.4211 -0.0094 0.0325 9467TIP3 H284976 9.135 11.333 11.902 -0.5789 0.2185 -0.6853 9468TIP3 OH284977 9.927 9.924 9.956 -0.1258 0.0043 -0.6515 9468TIP3 H184978 10.010 9.969 9.970 0.1379 -0.3089 -1.1711 9468TIP3 H284979 9.881 9.931 10.040 1.1821 -1.3803 0.2306 9469TIP3 OH284980 2.250 0.858 2.933 0.0724 0.2850 -0.4067 9469TIP3 H184981 2.271 0.951 2.924 -2.6330 0.8646 -1.8615 9469TIP3 H284982 2.291 0.817 2.857 0.3285 0.4777 -0.3729 9470TIP3 OH284983 8.282 7.936 10.553 0.0389 -0.1381 0.0091 9470TIP3 H184984 8.270 7.963 10.461 -2.4987 0.8277 0.5332 9470TIP3 H284985 8.216 7.868 10.567 -0.3503 0.4784 1.3679 9471TIP3 OH284986 10.247 10.046 10.648 0.1652 0.1173 -0.3806 9471TIP3 H184987 10.187 10.114 10.677 -0.1651 -0.2708 -0.1392 9471TIP3 H284988 10.215 10.021 10.561 -1.1535 -1.3659 0.4835 9472TIP3 OH284989 6.597 2.864 10.762 0.4325 0.0475 0.2446 9472TIP3 H184990 6.620 2.791 10.819 0.3546 -0.4029 -0.2934 9472TIP3 H284991 6.626 2.942 10.809 -0.4231 -0.2482 1.2918 9473TIP3 OH284992 6.378 9.477 9.079 -0.2199 0.5664 0.1538 9473TIP3 H184993 6.308 9.412 9.064 -1.2965 1.7163 0.0380 9473TIP3 H284994 6.351 9.522 9.159 -1.1139 2.8813 -1.3514 9474TIP3 OH284995 6.500 2.512 9.124 0.3049 -0.4780 -0.2276 9474TIP3 H184996 6.529 2.534 9.035 2.4123 0.5042 0.6254 9474TIP3 H284997 6.578 2.522 9.178 -1.0086 -0.6323 1.8291 9475TIP3 OH284998 4.897 10.289 12.852 -0.2565 -0.0841 0.5904 9475TIP3 H184999 4.845 10.362 12.820 0.0799 1.5574 3.4834 9475TIP3 H285000 4.847 10.254 12.926 -0.2810 -2.7161 -0.5375 9476TIP3 OH285001 9.692 7.516 8.908 0.3305 0.2201 -0.3387 9476TIP3 H185002 9.680 7.521 8.813 -0.9919 0.0301 -0.2008 9476TIP3 H285003 9.787 7.522 8.921 0.7623 -2.0143 -1.8197 9477TIP3 OH285004 7.590 10.645 12.083 -0.3333 0.0493 0.1733 9477TIP3 H185005 7.497 10.621 12.085 -0.7516 1.1089 -2.3562 9477TIP3 H285006 7.630 10.590 12.150 -2.8360 -0.1248 1.6507 9478TIP3 OH285007 0.164 5.746 11.503 0.5755 0.2864 -0.1993 9478TIP3 H185008 0.127 5.833 11.488 1.1532 0.4543 -0.7117 9478TIP3 H285009 0.185 5.714 11.415 -2.4380 -1.6614 -0.3485 9479TIP3 OH285010 2.659 3.713 9.442 -0.1117 -0.2498 -0.5974 9479TIP3 H185011 2.611 3.773 9.385 -0.2062 -1.6728 -2.0847 9479TIP3 H285012 2.738 3.761 9.466 -1.5900 1.6507 0.8598 9480TIP3 OH285013 9.413 2.096 10.598 0.3588 -0.6702 -0.1223 9480TIP3 H185014 9.491 2.137 10.634 0.1504 0.2958 -0.7505 9480TIP3 H285015 9.340 2.139 10.643 0.1087 0.3241 -1.4251 9481TIP3 OH285016 4.268 1.940 10.306 -0.1773 0.6815 -0.0369 9481TIP3 H185017 4.256 1.922 10.213 0.8253 0.4747 -0.1358 9481TIP3 H285018 4.356 1.909 10.325 -0.7456 -0.2804 1.2244 9482TIP3 OH285019 5.907 2.426 12.236 -0.2671 0.6886 -0.0824 9482TIP3 H185020 5.835 2.481 12.268 0.0093 1.6057 -0.9774 9482TIP3 H285021 5.888 2.339 12.270 -0.0466 1.5641 2.4712 9483TIP3 OH285022 3.294 4.549 1.170 -0.0419 -0.1260 0.3102 9483TIP3 H185023 3.233 4.613 1.207 -1.4121 -1.0999 -0.2093 9483TIP3 H285024 3.364 4.543 1.235 -1.6612 -0.7202 2.1057 9484TIP3 OH285025 2.364 6.171 9.925 0.5624 -0.5891 0.0861 9484TIP3 H185026 2.401 6.101 9.979 0.4329 -0.9765 -0.3192 9484TIP3 H285027 2.321 6.125 9.853 -0.2234 -0.1164 0.2540 9485TIP3 OH285028 10.769 1.217 2.079 0.1489 -0.0300 0.3851 9485TIP3 H185029 10.768 1.122 2.066 -1.3300 0.0658 -0.4257 9485TIP3 H285030 10.697 1.233 2.139 0.5304 0.5731 0.6876 9486TIP3 OH285031 8.931 3.110 12.593 -0.1763 0.4283 -0.4471 9486TIP3 H185032 8.960 3.156 12.514 0.1474 1.0559 0.0290 9486TIP3 H285033 8.844 3.146 12.611 -0.6018 -0.2950 -0.9572 9487TIP3 OH285034 6.946 8.205 1.825 0.0074 -0.0734 0.3525 9487TIP3 H185035 6.880 8.274 1.835 0.1566 0.3132 -1.0524 9487TIP3 H285036 7.028 8.252 1.811 0.1311 -0.5243 -0.5093 9488TIP3 OH285037 1.355 10.396 0.401 0.0533 0.4353 -0.5207 9488TIP3 H185038 1.401 10.412 0.319 0.4681 2.3948 0.0420 9488TIP3 H285039 1.315 10.480 0.423 -0.9693 -0.3409 0.7343 9489TIP3 OH285040 7.748 10.535 13.425 -0.6614 0.7889 0.0996 9489TIP3 H185041 7.842 10.517 13.431 -0.9958 -0.7005 1.4879 9489TIP3 H285042 7.740 10.594 13.350 1.4777 1.7208 0.5128 9490TIP3 OH285043 8.744 7.660 8.229 -0.4617 -0.2205 -0.0604 9490TIP3 H185044 8.769 7.752 8.212 -1.6027 0.0737 -0.2286 9490TIP3 H285045 8.743 7.620 8.142 -1.4116 0.0029 -0.1665 9491TIP3 OH285046 6.730 4.381 10.982 -0.9188 0.9492 0.3092 9491TIP3 H185047 6.788 4.455 10.999 -0.5272 0.8343 -0.4854 9491TIP3 H285048 6.788 4.310 10.954 -1.2802 0.2990 1.1598 9492TIP3 OH285049 11.282 7.960 10.080 0.0375 0.1407 0.1178 9492TIP3 H185050 11.325 7.973 9.996 -0.0138 -1.6715 -0.2342 9492TIP3 H285051 11.339 7.897 10.126 -2.2265 -2.4844 -0.4340 9493TIP3 OH285052 6.246 9.685 13.429 -0.1678 -0.2426 -0.5515 9493TIP3 H185053 6.213 9.627 13.498 -0.5008 0.6336 0.0344 9493TIP3 H285054 6.179 9.681 13.360 -0.1807 -0.5580 -0.5211 9494TIP3 OH285055 9.229 0.431 3.421 0.4275 0.3364 -0.2693 9494TIP3 H185056 9.168 0.359 3.410 0.2853 -0.0057 2.2433 9494TIP3 H285057 9.309 0.391 3.456 0.1404 1.3847 1.7778 9495TIP3 OH285058 10.844 10.050 10.229 -0.0378 0.3646 0.3629 9495TIP3 H185059 10.911 10.092 10.285 0.5018 0.9826 -0.7114 9495TIP3 H285060 10.846 10.101 10.148 -1.7810 0.3498 0.2770 9496TIP3 OH285061 8.397 0.871 8.889 0.3452 -0.1346 -0.1571 9496TIP3 H185062 8.413 0.840 8.800 -0.7444 -0.7091 -0.1744 9496TIP3 H285063 8.425 0.798 8.945 0.4559 -0.0152 -0.0566 9497TIP3 OH285064 7.987 5.612 11.203 -0.0816 -0.1272 -0.4336 9497TIP3 H185065 8.049 5.602 11.131 -2.2571 0.0729 -2.4439 9497TIP3 H285066 7.967 5.522 11.230 -3.1576 -0.6601 -3.7533 9498TIP3 OH285067 9.197 9.269 8.581 0.5152 0.2684 0.0697 9498TIP3 H185068 9.114 9.223 8.565 0.6948 -0.2928 0.7245 9498TIP3 H285069 9.202 9.334 8.510 -1.1068 1.1915 0.7491 9499TIP3 OH285070 6.834 7.282 9.254 -0.1908 0.5329 0.0871 9499TIP3 H185071 6.811 7.329 9.333 -1.4553 -1.3341 0.9132 9499TIP3 H285072 6.915 7.236 9.276 0.2794 1.1881 -0.2408 9500TIP3 OH285073 9.845 3.483 13.381 1.0244 -0.7278 0.4385 9500TIP3 H185074 9.818 3.395 13.354 0.9600 -0.2185 -1.2706 9500TIP3 H285075 9.804 3.541 13.318 -0.2047 0.7060 2.4531 9501TIP3 OH285076 8.280 9.900 13.299 -0.3069 -0.2258 0.1086 9501TIP3 H185077 8.361 9.944 13.323 0.0912 0.3961 -2.1793 9501TIP3 H285078 8.247 9.863 13.381 1.3923 0.9636 1.3736 9502TIP3 OH285079 5.439 7.745 9.029 -0.0051 -0.2019 0.3978 9502TIP3 H185080 5.448 7.807 8.956 0.2624 0.6659 1.1603 9502TIP3 H285081 5.351 7.708 9.016 -0.4928 0.9076 0.3601 9503TIP3 OH285082 5.243 8.499 13.147 -0.2897 0.0216 0.1117 9503TIP3 H185083 5.226 8.583 13.104 -0.5286 -0.2659 -0.3600 9503TIP3 H285084 5.312 8.519 13.211 1.4125 0.0938 -1.6602 9504TIP3 OH285085 0.721 0.795 9.056 -0.4096 -0.0839 0.4371 9504TIP3 H185086 0.749 0.727 8.995 -0.3954 -0.0434 0.3987 9504TIP3 H285087 0.681 0.747 9.128 -1.5115 -0.0985 -0.1529 9505TIP3 OH285088 3.947 3.382 3.904 0.3098 1.4056 -0.4025 9505TIP3 H185089 3.955 3.306 3.961 -1.4395 1.8558 0.4919 9505TIP3 H285090 4.030 3.384 3.856 0.7525 -0.5270 0.1905 9506TIP3 OH285091 8.060 3.427 9.889 -0.1965 0.1312 0.0128 9506TIP3 H185092 8.150 3.429 9.921 -0.2946 0.0620 0.2983 9506TIP3 H285093 8.025 3.514 9.907 -0.0682 0.2847 -0.4550 9507TIP3 OH285094 10.730 5.610 3.261 0.1394 0.4807 0.2771 9507TIP3 H185095 10.681 5.586 3.182 0.4595 -0.6588 0.4038 9507TIP3 H285096 10.811 5.560 3.255 0.2594 0.5462 1.2127 9508TIP3 OH285097 0.434 11.145 10.964 -0.2950 -0.0679 -0.4878 9508TIP3 H185098 0.485 11.143 10.883 0.7056 -0.0909 0.1241 9508TIP3 H285099 0.460 11.227 11.006 -0.2612 -0.3988 0.1462 9509TIP3 OH285100 9.171 3.233 12.658 0.1096 -0.0967 0.0443 9509TIP3 H185101 9.083 3.196 12.664 -0.3502 0.7531 -0.9476 9509TIP3 H285102 9.164 3.318 12.702 0.7155 -0.4848 0.8876 9510TIP3 OH285103 3.748 0.728 2.672 0.5764 -0.2239 1.4541 9510TIP3 H185104 3.716 0.794 2.611 -0.8975 -0.8386 1.5114 9510TIP3 H285105 3.843 0.729 2.661 0.3559 -0.5369 -1.0805 9511TIP3 OH285106 3.529 4.157 12.183 -0.2433 -0.4114 -0.5618 9511TIP3 H185107 3.571 4.120 12.105 -0.1078 -0.8674 -0.2797 9511TIP3 H285108 3.593 4.218 12.219 0.5814 -1.7508 0.3612 9512TIP3 OH285109 11.047 7.222 10.069 -0.9536 0.4403 0.3814 9512TIP3 H185110 11.021 7.131 10.052 0.5987 -0.0266 0.3352 9512TIP3 H285111 10.971 7.261 10.112 -1.9562 -0.6411 -0.3554 9513TIP3 OH285112 9.427 4.537 12.227 0.3411 0.7850 0.3817 9513TIP3 H185113 9.391 4.546 12.315 1.7655 0.9687 0.9664 9513TIP3 H285114 9.432 4.627 12.195 1.9293 0.9502 1.0093 9514TIP3 OH285115 1.534 3.260 1.153 -0.4947 -0.1116 0.2686 9514TIP3 H185116 1.592 3.189 1.180 -2.3668 -1.3202 1.2735 9514TIP3 H285117 1.473 3.220 1.091 -0.2934 1.1411 -0.7929 9515TIP3 OH285118 2.524 8.724 13.266 0.2984 -0.8902 -0.0708 9515TIP3 H185119 2.512 8.715 13.361 0.1741 -0.7252 -0.0712 9515TIP3 H285120 2.510 8.817 13.249 -0.0789 -0.9893 -0.3101 9516TIP3 OH285121 0.900 4.169 9.825 -0.0625 0.5418 0.2628 9516TIP3 H185122 0.955 4.192 9.750 -0.3157 1.4504 0.3431 9516TIP3 H285123 0.828 4.231 9.823 -0.0142 0.6629 1.3242 9517TIP3 OH285124 3.624 1.039 1.765 -0.1709 -0.0098 -0.1471 9517TIP3 H185125 3.601 1.102 1.697 1.4631 1.5813 0.6527 9517TIP3 H285126 3.567 1.062 1.839 -2.0906 -1.8693 -0.9672 9518TIP3 OH285127 1.519 0.804 12.091 -0.0462 0.2600 0.4703 9518TIP3 H185128 1.580 0.867 12.054 2.5641 -1.9499 0.7349 9518TIP3 H285129 1.476 0.851 12.163 2.2829 1.5557 1.0983 9519TIP3 OH285130 8.950 10.291 2.563 -0.1960 -0.5008 -0.1013 9519TIP3 H185131 8.977 10.226 2.628 0.5669 1.4619 1.6602 9519TIP3 H285132 8.855 10.297 2.573 -0.4473 -2.1646 -1.1519 9520TIP3 OH285133 10.995 0.808 10.884 -0.2989 -0.1736 0.3021 9520TIP3 H185134 11.025 0.764 10.804 -1.3716 -0.5193 0.0720 9520TIP3 H285135 10.920 0.757 10.912 -0.2962 0.3044 1.2119 9521TIP3 OH285136 11.495 2.414 12.469 0.3368 -0.0342 0.1866 9521TIP3 H185137 11.553 2.478 12.510 1.4076 2.5673 -4.6249 9521TIP3 H285138 11.553 2.345 12.439 0.6171 1.0433 -1.9265 9522TIP3 OH285139 6.867 5.705 10.239 -0.4653 -0.0520 0.3789 9522TIP3 H185140 6.873 5.801 10.239 -0.7266 -0.0179 -0.9879 9522TIP3 H285141 6.956 5.675 10.223 -0.6278 0.0180 -0.7529 9523TIP3 OH285142 5.798 8.573 10.371 -0.5040 0.5717 -0.6356 9523TIP3 H185143 5.754 8.644 10.325 0.3884 0.7169 -1.2964 9523TIP3 H285144 5.881 8.563 10.324 -0.5563 -0.8044 -0.4543 9524TIP3 OH285145 2.431 8.209 1.242 -0.4096 0.0944 -0.0788 9524TIP3 H185146 2.398 8.166 1.164 1.2022 -1.1855 -0.0907 9524TIP3 H285147 2.485 8.281 1.209 -1.5343 0.9585 -0.0840 9525TIP3 OH285148 11.046 2.349 11.798 -0.2220 0.2853 0.5183 9525TIP3 H185149 10.971 2.398 11.829 -1.3732 -0.7026 -0.5882 9525TIP3 H285150 11.041 2.353 11.703 -0.4854 -2.0769 0.3724 9526TIP3 OH285151 4.583 1.140 0.664 -0.1714 0.5947 0.1402 9526TIP3 H185152 4.672 1.118 0.637 0.0509 1.1935 0.3672 9526TIP3 H285153 4.586 1.234 0.681 -0.3068 0.2747 2.2009 9527TIP3 OH285154 9.372 9.330 10.802 0.2183 0.1843 0.1722 9527TIP3 H185155 9.319 9.313 10.880 0.1338 -0.6955 -0.0666 9527TIP3 H285156 9.414 9.246 10.782 1.3043 0.7301 0.0514 9528TIP3 OH285157 2.562 5.099 13.310 -0.1299 0.9100 -0.6084 9528TIP3 H185158 2.514 5.122 13.390 -0.2079 1.0402 -0.6919 9528TIP3 H285159 2.651 5.081 13.340 -0.2924 0.4027 -0.4169 9529TIP3 OH285160 5.898 10.742 9.400 -0.4550 -0.3868 -0.4516 9529TIP3 H185161 5.921 10.671 9.459 -1.9444 0.7018 1.5773 9529TIP3 H285162 5.862 10.810 9.457 -0.2315 1.5067 -2.4360 9530TIP3 OH285163 5.122 4.301 13.179 0.1550 -0.0565 0.3051 9530TIP3 H185164 5.114 4.391 13.209 1.6727 -0.6629 2.7706 9530TIP3 H285165 5.033 4.276 13.153 -0.3407 2.0081 -0.1763 9531TIP3 OH285166 4.975 9.978 10.730 -0.0501 0.0755 -0.0571 9531TIP3 H185167 4.994 9.901 10.783 0.3258 -0.1253 -0.4846 9531TIP3 H285168 4.977 9.947 10.639 -0.9960 0.3470 -0.1896 9532TIP3 OH285169 10.399 9.283 9.639 0.3139 -0.2498 0.2122 9532TIP3 H185170 10.424 9.191 9.636 1.0884 -0.0953 1.3998 9532TIP3 H285171 10.481 9.330 9.652 -0.1688 0.5457 0.4714 9533TIP3 OH285172 6.180 4.903 1.751 0.7471 -0.1382 -0.6975 9533TIP3 H185173 6.098 4.890 1.704 0.2655 0.0200 0.0839 9533TIP3 H285174 6.215 4.985 1.718 0.4149 -0.0299 -0.7762 9534TIP3 OH285175 5.112 9.518 9.466 0.9831 0.1074 0.3287 9534TIP3 H185176 5.127 9.434 9.509 -3.4306 -1.3065 -0.3622 9534TIP3 H285177 5.069 9.572 9.533 -1.6820 -0.4702 -0.7830 9535TIP3 OH285178 6.703 2.341 12.753 0.2398 0.1578 0.1080 9535TIP3 H185179 6.701 2.306 12.842 0.3293 0.0418 0.0651 9535TIP3 H285180 6.762 2.283 12.706 0.4202 0.3916 0.0442 9536TIP3 OH285181 5.383 10.631 12.148 -0.1219 0.3912 -0.3318 9536TIP3 H185182 5.440 10.667 12.216 -1.5273 1.4005 0.3593 9536TIP3 H285183 5.347 10.708 12.104 -2.0005 -0.1590 0.1452 9537TIP3 OH285184 11.226 9.043 9.180 -0.9344 -0.3784 1.2414 9537TIP3 H185185 11.197 8.953 9.193 -0.9649 -0.2419 2.1632 9537TIP3 H285186 11.162 9.080 9.119 -0.0372 -1.4217 -0.4234 9538TIP3 OH285187 4.445 4.363 9.135 -0.0315 0.4641 0.2659 9538TIP3 H185188 4.412 4.322 9.055 0.3652 -1.9638 1.2679 9538TIP3 H285189 4.509 4.428 9.105 0.1439 -0.4274 -1.3653 9539TIP3 OH285190 4.682 4.221 13.513 -0.5829 0.0741 0.5145 9539TIP3 H185191 4.642 4.256 13.433 0.3977 0.1391 0.0393 9539TIP3 H285192 4.683 4.295 13.574 1.3689 0.9146 -0.4407 9540TIP3 OH285193 7.929 3.163 10.326 -0.0645 0.0628 0.0481 9540TIP3 H185194 7.971 3.206 10.251 -0.6314 0.4400 -0.0671 9540TIP3 H285195 7.961 3.073 10.324 1.0648 0.4444 0.2283 9541TIP3 OH285196 4.637 3.000 3.898 0.4244 -0.2157 -0.2580 9541TIP3 H185197 4.678 2.932 3.845 1.7079 0.1851 0.1816 9541TIP3 H285198 4.691 3.078 3.883 -1.9859 1.2321 -2.1032 9542TIP3 OH285199 7.594 6.333 3.923 -0.2051 -0.3106 0.6536 9542TIP3 H185200 7.683 6.337 3.887 -1.0115 -1.4549 -1.6448 9542TIP3 H285201 7.600 6.382 4.005 1.8768 2.2544 -0.8506 9543TIP3 OH285202 8.604 0.419 11.949 -0.2322 0.0683 0.6788 9543TIP3 H185203 8.540 0.487 11.926 -1.2796 -1.4977 -1.4643 9543TIP3 H285204 8.679 0.436 11.892 -0.3404 -0.3245 0.4137 9544TIP3 OH285205 4.199 10.162 10.543 0.1736 0.0944 -0.0104 9544TIP3 H185206 4.229 10.073 10.525 0.6040 0.3554 -0.6566 9544TIP3 H285207 4.253 10.190 10.617 0.1506 -0.1265 0.0914 9545TIP3 OH285208 7.399 8.285 12.902 -0.7581 -0.1911 0.1489 9545TIP3 H185209 7.436 8.221 12.840 1.3124 1.4029 -0.3709 9545TIP3 H285210 7.452 8.275 12.981 -0.1374 1.1163 -0.0761 9546TIP3 OH285211 5.969 3.833 8.493 -0.3906 -0.3078 0.0232 9546TIP3 H185212 5.880 3.800 8.507 -1.2671 1.2242 -1.5330 9546TIP3 H285213 5.996 3.865 8.579 -1.1615 -1.1912 0.6155 9547TIP3 OH285214 8.854 1.061 10.534 0.3984 -0.0654 -0.1245 9547TIP3 H185215 8.901 1.060 10.450 -0.8969 1.9386 -0.9667 9547TIP3 H285216 8.765 1.087 10.511 0.1276 1.0147 1.9098 9548TIP3 OH285217 4.135 1.731 2.344 -0.6679 -0.4799 1.1271 9548TIP3 H185218 4.065 1.692 2.291 -1.6469 -0.1324 2.1222 9548TIP3 H285219 4.174 1.656 2.391 -1.0390 -0.5585 1.3161 9549TIP3 OH285220 9.964 11.226 1.785 -0.3531 0.2324 -0.1125 9549TIP3 H185221 9.958 11.238 1.880 -1.7644 1.1284 -0.2818 9549TIP3 H285222 10.056 11.242 1.765 1.0601 -4.2818 1.5895 9550TIP3 OH285223 8.389 4.698 11.761 -0.6503 -0.4784 -0.4191 9550TIP3 H185224 8.395 4.792 11.741 0.3295 -0.3422 0.4460 9550TIP3 H285225 8.414 4.655 11.680 1.5523 0.0477 -0.0761 9551TIP3 OH285226 10.526 11.619 1.505 0.4490 -0.1350 0.3086 9551TIP3 H185227 10.475 11.538 1.506 0.4374 -0.1637 -1.2582 9551TIP3 H285228 10.610 11.596 1.544 0.6892 -1.0709 -0.7439 9552TIP3 OH285229 0.569 8.716 0.166 -0.2152 -0.4802 -0.3145 9552TIP3 H185230 0.534 8.720 0.077 -3.3643 0.4340 0.8294 9552TIP3 H285231 0.586 8.623 0.180 -0.9975 -0.8120 -1.4143 9553TIP3 OH285232 7.951 5.613 3.096 -0.1997 -0.0410 -0.2377 9553TIP3 H185233 7.872 5.647 3.137 -0.7169 0.0175 -1.2644 9553TIP3 H285234 7.965 5.528 3.138 -0.1605 0.4375 0.7451 9554TIP3 OH285235 8.759 1.697 13.010 0.2085 0.0742 0.1676 9554TIP3 H185236 8.823 1.745 13.062 -0.1551 -0.5522 1.2257 9554TIP3 H285237 8.811 1.642 12.952 0.6292 -0.0583 0.6664 9555TIP3 OH285238 7.832 2.415 2.445 -0.3945 -0.3384 -0.7968 9555TIP3 H185239 7.896 2.370 2.499 -0.7537 0.6005 0.4458 9555TIP3 H285240 7.834 2.506 2.474 -1.3886 -0.0301 -1.6022 9556TIP3 OH285241 2.168 0.629 8.717 -0.3707 -0.5767 -0.7426 9556TIP3 H185242 2.239 0.678 8.757 -0.2920 -1.2982 0.0608 9556TIP3 H285243 2.164 0.548 8.769 -1.8256 -0.5056 -0.7003 9557TIP3 OH285244 0.534 1.029 9.063 0.1408 -0.5603 -0.1448 9557TIP3 H185245 0.559 1.087 8.991 -1.2310 0.6643 0.3306 9557TIP3 H285246 0.602 0.961 9.063 0.5008 -0.2688 -2.2091 9558TIP3 OH285247 7.466 8.698 10.229 0.4179 0.4349 0.2858 9558TIP3 H185248 7.401 8.763 10.202 0.3933 0.9715 1.5297 9558TIP3 H285249 7.505 8.735 10.309 1.0663 -0.6539 0.4996 9559TIP3 OH285250 11.472 2.986 11.168 -0.1826 0.0719 0.2655 9559TIP3 H185251 11.484 2.962 11.260 1.4701 0.8742 0.3001 9559TIP3 H285252 11.425 2.912 11.130 2.7909 -2.2932 0.8333 9560TIP3 OH285253 3.349 9.898 11.917 -0.0652 0.6037 0.7119 9560TIP3 H185254 3.400 9.976 11.897 -0.1591 0.1060 -1.8155 9560TIP3 H285255 3.365 9.840 11.842 -4.0664 0.3229 -0.1461 9561TIP3 OH285256 1.490 11.486 9.788 -0.6712 0.4771 -0.0425 9561TIP3 H185257 1.565 11.544 9.796 -0.6159 0.2514 1.4666 9561TIP3 H285258 1.461 11.471 9.878 -1.3184 -1.0058 -0.4556 9562TIP3 OH285259 9.114 0.697 12.852 0.4960 -0.2967 -0.3665 9562TIP3 H185260 9.149 0.769 12.799 0.3015 -0.5842 -0.8970 9562TIP3 H285261 9.048 0.738 12.908 2.8614 0.6210 1.9922 9563TIP3 OH285262 1.363 7.867 1.073 0.1818 -0.2668 0.1900 9563TIP3 H185263 1.321 7.925 1.009 -1.1263 -0.1634 1.1170 9563TIP3 H285264 1.418 7.925 1.125 0.0172 -0.0908 0.1701 9564TIP3 OH285265 6.946 1.327 12.668 0.2890 -0.3520 0.2803 9564TIP3 H185266 7.014 1.261 12.652 0.2589 -0.7347 1.5881 9564TIP3 H285267 6.986 1.409 12.641 0.3549 -0.8766 -1.3104 9565TIP3 OH285268 1.285 0.571 0.889 0.3308 0.6377 0.0690 9565TIP3 H185269 1.226 0.608 0.823 -1.4944 -0.8404 0.7752 9565TIP3 H285270 1.307 0.484 0.854 0.6781 0.4923 0.6399 9566TIP3 OH285271 7.139 1.925 10.558 0.0897 0.0326 -0.3621 9566TIP3 H185272 7.063 1.872 10.582 -0.0423 0.0561 -0.7187 9566TIP3 H285273 7.157 1.900 10.467 1.6237 -1.3307 0.2614 9567TIP3 OH285274 6.212 9.039 0.525 -0.3805 0.5263 0.2017 9567TIP3 H185275 6.282 8.974 0.526 -0.9675 -0.1228 1.0016 9567TIP3 H285276 6.251 9.117 0.486 0.1092 -0.5346 -1.4955 9568TIP3 OH285277 5.107 3.495 10.368 -0.4034 -0.3478 0.2805 9568TIP3 H185278 5.059 3.436 10.426 -1.6909 -1.0745 -1.4290 9568TIP3 H285279 5.055 3.575 10.366 0.4937 0.2868 1.3435 9569TIP3 OH285280 3.993 10.235 4.462 0.2218 -0.2067 -1.0979 9569TIP3 H185281 3.964 10.326 4.471 -1.5752 -0.6811 -1.6335 9569TIP3 H285282 4.042 10.234 4.380 -0.4169 0.1527 -1.4990 9570TIP3 OH285283 7.627 7.396 10.586 0.7096 0.1219 -0.4185 9570TIP3 H185284 7.590 7.343 10.657 0.0181 -1.9768 -2.2304 9570TIP3 H285285 7.553 7.449 10.556 1.0315 1.0958 0.4564 9571TIP3 OH285286 10.307 10.323 9.854 0.0641 0.8437 0.4323 9571TIP3 H185287 10.260 10.299 9.934 -1.6228 0.7090 -0.5580 9571TIP3 H285288 10.254 10.393 9.815 0.7222 0.7365 -0.6991 9572TIP3 OH285289 11.494 9.270 13.191 -0.4192 -1.0596 -0.2833 9572TIP3 H185290 11.506 9.261 13.285 -0.5657 -0.2983 -0.1812 9572TIP3 H285291 11.437 9.197 13.166 -1.3015 -0.6254 0.4125 9573TIP3 OH285292 9.684 2.157 9.893 -0.1406 -0.0688 -0.2905 9573TIP3 H185293 9.732 2.129 9.815 0.9488 0.5638 0.1197 9573TIP3 H285294 9.742 2.222 9.934 -1.5322 1.0196 0.0279 9574TIP3 OH285295 9.972 6.442 11.706 0.2021 0.0624 0.6328 9574TIP3 H185296 10.043 6.408 11.652 0.3061 1.0072 0.1481 9574TIP3 H285297 9.899 6.381 11.691 0.4914 -0.1499 0.0725 9575TIP3 OH285298 6.542 3.488 10.783 0.7314 -0.0300 -0.0739 9575TIP3 H185299 6.529 3.400 10.818 1.9583 0.3183 1.3744 9575TIP3 H285300 6.600 3.531 10.846 0.6740 1.6190 -1.0687 9576TIP3 OH285301 10.890 1.998 11.884 0.3203 -0.1355 -0.4202 9576TIP3 H185302 10.827 2.059 11.846 0.3111 -0.0126 -0.2113 9576TIP3 H285303 10.945 2.053 11.940 -0.7334 -0.5556 1.1011 9577TIP3 OH285304 8.428 0.662 11.955 -0.0918 0.1094 0.8860 9577TIP3 H185305 8.341 0.644 11.991 -0.5793 1.0500 0.2106 9577TIP3 H285306 8.478 0.697 12.028 -1.0081 1.8120 0.7390 9578TIP3 OH285307 5.383 1.733 11.097 -0.4470 0.0067 0.7205 9578TIP3 H185308 5.382 1.689 11.182 -1.2602 1.3365 1.4326 9578TIP3 H285309 5.296 1.771 11.089 -0.0182 0.8365 -0.1939 9579TIP3 OH285310 6.653 8.281 11.787 -0.6115 -0.0886 -0.2212 9579TIP3 H185311 6.719 8.237 11.734 -0.7513 -1.5960 0.8127 9579TIP3 H285312 6.689 8.369 11.801 1.8196 -1.2338 1.3464 9580TIP3 OH285313 8.222 0.009 13.321 0.4545 0.1237 -0.1972 9580TIP3 H185314 8.193 0.073 13.387 -1.3642 1.1255 -1.8618 9580TIP3 H285315 8.217 -0.075 13.365 -3.5189 0.4158 0.2113 9581TIP3 OH285316 1.270 0.806 10.924 0.3570 -0.1388 1.0101 9581TIP3 H185317 1.316 0.742 10.870 -0.4981 0.5613 -0.6250 9581TIP3 H285318 1.324 0.814 11.003 1.0720 -2.0028 0.7626 9582TIP3 OH285319 9.470 3.162 9.871 -0.1177 0.0648 -0.2016 9582TIP3 H185320 9.476 3.257 9.878 -1.0238 0.2995 -2.1116 9582TIP3 H285321 9.504 3.130 9.955 1.3210 2.0042 0.0179 9583TIP3 OH285322 1.690 7.625 12.601 0.4111 -0.3627 0.2535 9583TIP3 H185323 1.695 7.720 12.594 1.3299 -0.4414 -0.3033 9583TIP3 H285324 1.732 7.593 12.521 -2.1315 -1.2240 -0.8354 9584TIP3 OH285325 7.857 6.942 9.189 0.7140 0.2971 -0.1791 9584TIP3 H185326 7.863 6.992 9.107 0.8816 0.0171 -0.3410 9584TIP3 H285327 7.820 7.003 9.252 1.9470 0.9775 -0.0835 9585TIP3 OH285328 6.566 1.887 0.866 0.1962 -0.2052 -0.8730 9585TIP3 H185329 6.539 1.978 0.852 -3.1514 -0.9622 -0.3555 9585TIP3 H285330 6.661 1.892 0.877 0.2063 3.1617 -1.1537 9586TIP3 OH285331 2.394 9.352 10.614 1.0882 0.2488 0.4247 9586TIP3 H185332 2.435 9.344 10.700 0.6874 -0.5798 0.5596 9586TIP3 H285333 2.304 9.322 10.628 1.3855 -1.2512 -0.5479 9587TIP3 OH285334 9.309 9.673 9.266 0.3644 0.1781 0.2668 9587TIP3 H185335 9.240 9.687 9.332 -2.1529 1.0955 -2.3510 9587TIP3 H285336 9.335 9.760 9.239 -0.5852 -0.1033 -1.7397 9588TIP3 OH285337 9.835 8.721 1.726 0.0271 -0.3691 0.6366 9588TIP3 H185338 9.911 8.755 1.774 0.5190 -0.0332 -0.3587 9588TIP3 H285339 9.866 8.637 1.691 -0.0585 -0.2267 0.2217 9589TIP3 OH285340 10.164 10.434 11.833 0.1003 0.4518 -0.0812 9589TIP3 H185341 10.167 10.396 11.921 -3.1780 -1.2474 -0.5484 9589TIP3 H285342 10.118 10.517 11.844 -1.0596 -0.1519 -0.2582 9590TIP3 OH285343 7.623 4.846 9.639 0.6115 0.1386 0.0358 9590TIP3 H185344 7.582 4.931 9.653 1.3845 0.6490 -0.7709 9590TIP3 H285345 7.665 4.826 9.723 -0.3421 0.1123 0.5212 9591TIP3 OH285346 4.718 3.398 8.958 -0.3131 -0.2274 -0.2259 9591TIP3 H185347 4.639 3.404 8.905 -1.6302 -1.8371 1.4265 9591TIP3 H285348 4.702 3.325 9.018 2.7168 -1.0921 -0.2687 9592TIP3 OH285349 0.130 2.308 9.622 0.5138 -0.0008 0.0479 9592TIP3 H185350 0.172 2.232 9.582 -0.9590 0.4481 -2.5911 9592TIP3 H285351 0.040 2.280 9.639 0.7787 0.2203 2.0327 9593TIP3 OH285352 7.022 11.328 9.464 -0.6323 0.7012 -1.0141 9593TIP3 H185353 6.978 11.249 9.433 -1.3378 1.4818 -2.1064 9593TIP3 H285354 6.952 11.391 9.480 -0.1531 0.8588 0.6963 9594TIP3 OH285355 6.815 7.622 2.513 0.2236 0.0321 -0.5541 9594TIP3 H185356 6.785 7.630 2.422 0.1997 -0.4150 -0.5848 9594TIP3 H285357 6.780 7.538 2.542 0.7585 -0.1082 -0.3248 9595TIP3 OH285358 2.415 3.498 9.804 -0.1930 0.7383 -0.5040 9595TIP3 H185359 2.335 3.459 9.768 1.3068 -0.5443 -2.6650 9595TIP3 H285360 2.419 3.463 9.893 -0.8324 -1.1530 -1.1525 9596TIP3 OH285361 9.606 1.786 12.052 -0.3285 -0.1870 0.5853 9596TIP3 H185362 9.620 1.710 11.996 -1.6158 -1.1505 1.5014 9596TIP3 H285363 9.669 1.775 12.124 -0.3583 -0.2792 0.5984 9597TIP3 OH285364 6.722 7.299 3.560 -0.0074 -0.3348 0.4104 9597TIP3 H185365 6.772 7.354 3.620 0.0548 -1.0324 1.0174 9597TIP3 H285366 6.640 7.282 3.606 0.4114 -1.6485 0.7270 9598TIP3 OH285367 7.440 7.484 3.346 0.4445 -0.3925 0.4603 9598TIP3 H185368 7.465 7.423 3.276 0.0393 0.2983 -0.3095 9598TIP3 H285369 7.409 7.562 3.299 -0.6146 -0.2261 1.4052 9599TIP3 OH285370 5.257 3.399 9.160 0.5038 -0.6178 0.0819 9599TIP3 H185371 5.313 3.380 9.085 -1.2318 4.3130 -2.9047 9599TIP3 H285372 5.263 3.494 9.171 -5.4992 0.0381 0.8488 9600TIP3 OH285373 5.463 3.083 1.033 0.3211 -0.1402 -0.4006 9600TIP3 H185374 5.461 3.179 1.022 0.8696 -0.1385 -0.5352 9600TIP3 H285375 5.440 3.069 1.125 1.2736 0.1909 -0.0982 9601TIP3 OH285376 9.699 0.215 10.154 -0.2956 0.1646 -0.0251 9601TIP3 H185377 9.621 0.165 10.177 -0.0591 -1.4964 -2.4072 9601TIP3 H285378 9.742 0.232 10.238 -1.1014 -2.4969 1.0511 9602TIP3 OH285379 4.944 0.938 8.951 0.5483 0.0508 0.3427 9602TIP3 H185380 4.897 0.879 8.893 -1.4021 0.1782 1.7184 9602TIP3 H285381 4.882 1.008 8.970 1.5944 0.7008 1.5277 9603TIP3 OH285382 6.187 8.955 12.557 0.1555 0.3426 0.1861 9603TIP3 H185383 6.110 8.900 12.570 -0.4290 1.0438 -0.2352 9603TIP3 H285384 6.247 8.900 12.507 -0.1621 -0.1287 0.3155 9604TIP3 OH285385 4.976 10.130 12.653 0.1588 -0.2141 0.3010 9604TIP3 H185386 4.976 10.192 12.727 3.0736 0.8446 -0.4365 9604TIP3 H285387 5.011 10.049 12.690 0.8937 0.0858 0.2901 9605TIP3 OH285388 8.931 10.733 11.999 -0.2626 0.4261 0.3274 9605TIP3 H185389 8.920 10.704 11.908 1.9773 -0.0111 0.1434 9605TIP3 H285390 8.939 10.828 11.993 -3.2041 0.7598 0.4573 9606TIP3 OH285391 10.669 1.010 13.612 -0.2544 -0.2127 0.0728 9606TIP3 H185392 10.638 1.100 13.616 2.8256 0.9478 0.6783 9606TIP3 H285393 10.681 0.993 13.519 -0.0747 0.3450 -0.0123 9607TIP3 OH285394 8.659 1.812 8.374 -0.2285 0.3129 0.2572 9607TIP3 H185395 8.623 1.748 8.436 -0.1524 -0.6913 -0.7096 9607TIP3 H285396 8.748 1.828 8.406 -1.1680 2.1792 2.1759 9608TIP3 OH285397 1.088 1.226 8.473 -0.0897 0.0378 0.1739 9608TIP3 H185398 1.001 1.264 8.483 0.2136 0.3191 2.1134 9608TIP3 H285399 1.074 1.145 8.424 -1.3425 0.3788 -0.0637 9609TIP3 OH285400 6.773 11.463 8.917 -0.1226 -0.3842 0.0172 9609TIP3 H185401 6.696 11.422 8.957 -1.3732 0.5547 -1.2968 9609TIP3 H285402 6.831 11.391 8.896 -0.6224 -1.1202 1.0821 9610TIP3 OH285403 11.285 8.216 9.813 -0.2097 -0.7001 -0.3812 9610TIP3 H185404 11.209 8.223 9.756 -0.9606 0.8683 0.7445 9610TIP3 H285405 11.248 8.207 9.901 0.8892 0.4668 0.2279 9611TIP3 OH285406 11.173 6.886 11.348 0.0427 0.0356 -0.1431 9611TIP3 H185407 11.079 6.895 11.364 -0.1048 1.0869 -1.4940 9611TIP3 H285408 11.213 6.928 11.424 -0.5702 -0.2592 0.3575 9612TIP3 OH285409 11.249 6.476 0.327 -0.4947 0.2332 0.1166 9612TIP3 H185410 11.184 6.451 0.393 -2.2864 0.4405 -1.4721 9612TIP3 H285411 11.219 6.562 0.295 0.0501 -0.0682 -1.2883 9613TIP3 OH285412 2.822 9.803 11.434 -0.4047 0.5766 -0.3937 9613TIP3 H185413 2.889 9.866 11.460 0.0377 -0.3169 0.7023 9613TIP3 H285414 2.777 9.780 11.515 0.5449 -1.7501 -0.4332 9614TIP3 OH285415 4.854 11.575 9.020 0.8564 -0.4200 -0.3655 9614TIP3 H185416 4.855 11.490 8.975 1.4145 -0.4164 -0.3659 9614TIP3 H285417 4.855 11.640 8.949 0.5315 -0.4105 -0.3634 9615TIP3 OH285418 11.328 6.762 3.643 -0.9417 0.1665 -0.1527 9615TIP3 H185419 11.291 6.778 3.730 1.3051 0.0325 0.9111 9615TIP3 H285420 11.362 6.673 3.648 0.8481 0.7988 -0.5077 9616TIP3 OH285421 7.077 3.441 0.921 0.0336 -0.3468 0.1526 9616TIP3 H185422 7.116 3.527 0.937 0.4075 -0.5135 0.1492 9616TIP3 H285423 7.096 3.391 1.000 -2.4156 0.3565 1.2623 9617TIP3 OH285424 0.866 9.956 0.484 -0.0406 -0.6506 0.2229 9617TIP3 H185425 0.790 9.938 0.430 1.3736 -2.4782 -1.3134 9617TIP3 H285426 0.928 9.999 0.425 0.3164 0.3831 1.3112 9618TIP3 OH285427 3.814 4.534 1.334 0.2451 -0.5190 0.2690 9618TIP3 H185428 3.788 4.625 1.319 -1.7421 -0.6901 2.1256 9618TIP3 H285429 3.908 4.532 1.317 0.5257 2.1317 1.1399 9619TIP3 OH285430 2.457 0.992 10.363 -0.1304 -0.0896 -0.2403 9619TIP3 H185431 2.533 1.033 10.403 0.1149 0.1295 -0.9137 9619TIP3 H285432 2.395 0.979 10.435 0.2595 0.3798 0.1819 9620TIP3 OH285433 9.920 11.313 11.040 0.4794 -0.1232 0.2281 9620TIP3 H185434 9.924 11.218 11.031 -0.8353 -0.0117 -2.8256 9620TIP3 H285435 10.009 11.339 11.066 1.3216 -2.0727 -0.5382 9621TIP3 OH285436 1.310 2.880 13.099 -0.1006 -0.2314 -0.5641 9621TIP3 H185437 1.222 2.918 13.109 -0.6552 -0.7927 -2.7078 9621TIP3 H285438 1.365 2.955 13.075 -0.2277 -0.0489 -0.2962 9622TIP3 OH285439 0.026 0.443 11.455 0.2098 0.0710 0.1506 9622TIP3 H185440 0.030 0.472 11.546 2.8726 0.0354 0.1151 9622TIP3 H285441 -0.022 0.360 11.458 0.4805 -0.0533 1.5602 9623TIP3 OH285442 10.138 5.822 9.942 -1.0317 -0.1826 0.5595 9623TIP3 H185443 10.147 5.736 9.984 -0.4463 -0.6198 -0.4143 9623TIP3 H285444 10.219 5.833 9.893 -1.5120 0.5034 -0.0965 9624TIP3 OH285445 7.355 11.100 3.029 0.0025 0.0037 -0.2786 9624TIP3 H185446 7.270 11.060 3.011 0.7631 -0.9566 -1.9667 9624TIP3 H285447 7.419 11.042 2.989 1.2715 2.1746 -1.6349 9625TIP3 OH285448 9.029 10.910 10.949 0.5137 -0.5033 0.0927 9625TIP3 H185449 9.004 10.850 10.878 0.5148 0.8118 -1.0688 9625TIP3 H285450 9.098 10.964 10.911 0.8438 -0.0789 1.2628 9626TIP3 OH285451 2.923 4.522 10.425 -0.5068 -0.0171 0.0051 9626TIP3 H185452 2.960 4.611 10.421 -0.1107 -0.2223 -1.3912 9626TIP3 H285453 2.994 4.470 10.463 0.0987 -0.1127 -1.1923 9627TIP3 OH285454 11.533 3.739 9.081 0.1059 -0.2323 -0.0114 9627TIP3 H185455 11.562 3.657 9.041 -1.9951 -0.4583 -1.2289 9627TIP3 H285456 11.520 3.799 9.008 1.4957 1.2033 0.8564 9628TIP3 OH285457 5.985 4.759 11.518 0.4167 -0.2527 -0.7473 9628TIP3 H185458 6.061 4.704 11.501 0.2588 0.0409 -2.5889 9628TIP3 H285459 6.000 4.838 11.466 -0.2323 0.6650 0.4097 9629TIP3 OH285460 10.407 6.059 0.505 -0.1516 -0.0606 0.0141 9629TIP3 H185461 10.468 6.033 0.436 0.9373 -1.8818 1.5835 9629TIP3 H285462 10.321 6.053 0.464 0.5820 2.4466 -2.2154 9630TIP3 OH285463 7.937 10.393 1.337 0.0221 -0.1166 -0.3554 9630TIP3 H185464 7.947 10.398 1.242 -1.5374 0.6441 -0.5126 9630TIP3 H285465 8.024 10.368 1.369 1.6272 3.0956 -1.6919 9631TIP3 OH285466 7.420 9.461 0.405 -0.1937 0.6937 -0.3448 9631TIP3 H185467 7.464 9.505 0.478 -2.2084 0.7629 0.9188 9631TIP3 H285468 7.416 9.527 0.336 0.0400 1.2937 0.2050 9632TIP3 OH285469 9.252 1.025 10.671 0.1151 -0.2845 0.2397 9632TIP3 H185470 9.252 0.998 10.579 1.2114 0.6102 -0.0499 9632TIP3 H285471 9.160 1.047 10.689 -0.1250 -0.5332 -0.6197 9633TIP3 OH285472 3.098 5.548 11.378 0.5108 -0.2007 0.6703 9633TIP3 H185473 3.017 5.562 11.328 -0.6135 -1.4005 2.0784 9633TIP3 H285474 3.092 5.610 11.451 1.5639 0.6907 0.0276 9634TIP3 OH285475 9.816 11.590 8.103 0.5138 -0.6316 -0.1822 9634TIP3 H185476 9.882 11.615 8.038 -1.1740 0.3300 -1.6052 9634TIP3 H285477 9.738 11.572 8.052 -0.9303 0.2719 1.5981 9635TIP3 OH285478 0.010 11.432 10.010 -0.1862 0.3030 0.1436 9635TIP3 H185479 0.052 11.491 9.948 0.9714 0.0306 0.6264 9635TIP3 H285480 0.083 11.394 10.060 -0.8387 -1.8614 -0.4299 9636TIP3 OH285481 3.045 9.994 2.215 -0.8769 0.0357 -0.1339 9636TIP3 H185482 3.102 10.022 2.143 -0.1125 -0.7684 0.1364 9636TIP3 H285483 2.963 10.041 2.201 -0.7816 -0.2056 -1.5959 9637TIP3 OH285484 2.132 4.488 11.322 -0.1345 0.1300 0.3092 9637TIP3 H185485 2.052 4.504 11.372 -0.4874 0.4672 -0.3492 9637TIP3 H285486 2.184 4.568 11.334 0.5169 -0.4590 1.4893 9638TIP3 OH285487 8.022 3.188 12.652 0.0137 0.6965 -0.4400 9638TIP3 H185488 8.038 3.111 12.706 1.1395 0.8588 -0.5240 9638TIP3 H285489 7.947 3.231 12.693 0.0074 0.0990 0.1898 9639TIP3 OH285490 9.403 8.679 10.294 -0.2022 -0.4563 0.0618 9639TIP3 H185491 9.332 8.721 10.344 1.6475 1.2977 1.3836 9639TIP3 H285492 9.385 8.703 10.203 -0.6152 1.0852 0.5106 9640TIP3 OH285493 5.484 10.510 0.436 0.5864 -0.0123 0.0396 9640TIP3 H185494 5.484 10.562 0.517 -0.9789 0.9763 -0.5407 9640TIP3 H285495 5.534 10.431 0.458 -0.1185 0.0504 2.0906 9641TIP3 OH285496 0.565 3.300 12.855 0.9655 0.5000 0.1778 9641TIP3 H185497 0.597 3.209 12.852 -0.4213 0.0152 -0.6663 9641TIP3 H285498 0.537 3.318 12.766 0.0066 1.3128 0.6348 9642TIP3 OH285499 7.013 7.940 11.563 0.2794 -0.4459 0.4573 9642TIP3 H185500 7.041 7.943 11.472 -2.1989 1.9646 -0.3785 9642TIP3 H285501 6.931 7.890 11.562 0.2604 -0.4556 1.3740 9643TIP3 OH285502 3.720 1.911 11.871 0.4697 0.3415 0.2211 9643TIP3 H185503 3.676 1.853 11.809 0.8005 1.0562 -0.6914 9643TIP3 H285504 3.793 1.949 11.822 1.2158 0.3304 1.2709 9644TIP3 OH285505 6.470 7.227 12.282 0.1531 0.3248 0.2966 9644TIP3 H185506 6.518 7.280 12.218 0.3629 -0.7364 -0.4485 9644TIP3 H285507 6.393 7.196 12.235 -1.0918 1.6871 1.3703 9645TIP3 OH285508 8.738 7.462 10.081 0.0282 0.5792 -0.1959 9645TIP3 H185509 8.668 7.399 10.066 0.8763 0.0266 -1.9760 9645TIP3 H285510 8.818 7.411 10.078 0.7475 1.7097 -1.8302 9646TIP3 OH285511 3.231 0.676 13.398 0.0966 0.3029 -0.1481 9646TIP3 H185512 3.151 0.716 13.363 -0.6231 0.1905 1.2995 9646TIP3 H285513 3.284 0.751 13.427 -1.0888 0.3146 2.2148 9647TIP3 OH285514 4.864 5.929 10.956 0.2810 0.0044 0.0734 9647TIP3 H185515 4.819 5.882 11.026 1.4170 -3.8982 -1.5692 9647TIP3 H285516 4.797 5.942 10.888 -0.1519 1.3685 0.7160 9648TIP3 OH285517 5.859 3.512 10.448 0.3134 0.3439 -0.1386 9648TIP3 H185518 5.920 3.548 10.513 0.8041 -0.8387 0.0839 9648TIP3 H285519 5.846 3.583 10.386 -0.5657 1.6837 1.4969 9649TIP3 OH285520 1.917 4.523 11.039 -0.1222 -0.0200 -0.3840 9649TIP3 H185521 1.935 4.443 11.088 0.4913 1.0137 1.1226 9649TIP3 H285522 1.984 4.526 10.971 -0.6473 -1.1751 -0.9872 9650TIP3 OH285523 10.912 2.736 11.269 0.0960 0.5850 0.4612 9650TIP3 H185524 10.879 2.678 11.338 0.6050 2.0299 1.9627 9650TIP3 H285525 10.834 2.760 11.219 -0.5344 0.7735 1.5040 9651TIP3 OH285526 6.213 11.195 2.868 -0.6858 0.2138 0.1197 9651TIP3 H185527 6.253 11.240 2.942 -0.4916 -1.2164 0.9170 9651TIP3 H285528 6.280 11.134 2.837 -1.6390 -1.0381 0.4298 9652TIP3 OH285529 3.959 9.571 12.738 0.0838 -0.1767 0.1362 9652TIP3 H185530 3.920 9.486 12.755 -0.3390 -0.3352 -1.4356 9652TIP3 H285531 4.013 9.558 12.659 -0.2160 1.0596 -0.3037 9653TIP3 OH285532 11.591 0.650 10.010 0.0514 0.1709 -0.1639 9653TIP3 H185533 11.657 0.666 10.078 1.0650 -1.5926 -0.6880 9653TIP3 H285534 11.508 0.673 10.052 0.5626 -1.4534 1.9334 9654TIP3 OH285535 10.403 0.340 9.990 -0.0064 0.1038 0.8832 9654TIP3 H185536 10.416 0.284 10.067 0.4096 -0.5419 0.3545 9654TIP3 H285537 10.491 0.361 9.960 -0.1611 -0.3738 0.0757 9655TIP3 OH285538 11.395 3.246 12.100 -0.1154 -0.9300 0.6064 9655TIP3 H185539 11.365 3.327 12.141 1.6699 -0.6244 1.4041 9655TIP3 H285540 11.425 3.272 12.013 2.4770 -0.2626 1.6239 9656TIP3 OH285541 2.726 -0.022 9.477 -1.0200 0.0492 0.3799 9656TIP3 H185542 2.728 0.058 9.424 0.1895 -0.1967 0.0230 9656TIP3 H285543 2.765 0.004 9.560 0.2239 -0.3681 -0.0535 9657TIP3 OH285544 2.488 11.215 12.918 0.2411 0.3942 0.4910 9657TIP3 H185545 2.507 11.287 12.857 -0.8934 1.1347 0.9764 9657TIP3 H285546 2.567 11.207 12.970 1.8235 -1.2172 -1.9399 9658TIP3 OH285547 6.211 7.591 10.366 0.1828 -0.9322 -0.6160 9658TIP3 H185548 6.272 7.570 10.296 -0.3479 -2.8123 -0.5635 9658TIP3 H285549 6.229 7.525 10.434 0.1994 0.3957 0.7276 9659TIP3 OH285550 4.113 6.288 9.934 0.5208 0.3226 0.5885 9659TIP3 H185551 4.058 6.364 9.913 -2.2192 -1.6421 0.0750 9659TIP3 H285552 4.098 6.272 10.027 -0.4196 -0.6430 0.2918 9660TIP3 OH285553 2.296 5.870 13.270 -0.0217 -0.3454 0.4331 9660TIP3 H185554 2.305 5.917 13.353 -0.3734 -1.4722 1.1223 9660TIP3 H285555 2.256 5.934 13.211 2.5842 1.3309 0.3369 9661TIP3 OH285556 4.654 11.598 0.846 0.0973 -0.9938 0.3333 9661TIP3 H185557 4.674 11.667 0.909 1.2804 -2.1200 1.2235 9661TIP3 H285558 4.716 11.612 0.775 0.6385 -1.4038 0.7216 9662TIP3 OH285559 2.015 8.074 0.908 0.4532 0.5720 0.2160 9662TIP3 H185560 2.103 8.076 0.944 -0.1900 2.6576 1.9331 9662TIP3 H285561 1.958 8.099 0.982 -1.4927 -0.0071 -1.0023 9663TIP3 OH285562 11.308 2.237 10.171 -0.4610 -0.3509 -0.4780 9663TIP3 H185563 11.387 2.184 10.158 -0.4100 -0.2855 -0.4390 9663TIP3 H285564 11.235 2.177 10.153 -0.4419 -0.7926 0.7859 9664TIP3 OH285565 4.328 1.366 11.056 0.2630 0.3439 -0.4445 9664TIP3 H185566 4.282 1.387 10.975 0.0314 2.0079 0.0792 9664TIP3 H285567 4.419 1.394 11.040 0.1034 1.1653 0.0284 9665TIP3 OH285568 3.253 11.192 10.829 0.1422 0.0220 0.2661 9665TIP3 H185569 3.163 11.221 10.843 -0.4406 -1.2026 -0.7218 9665TIP3 H285570 3.306 11.249 10.885 -1.1750 1.1964 0.3722 9666TIP3 OH285571 5.995 0.719 2.523 -0.1132 -0.8991 -0.3776 9666TIP3 H185572 5.943 0.727 2.603 1.5560 -2.8701 0.9920 9666TIP3 H285573 5.956 0.646 2.476 -0.9012 0.0658 -1.2869 9667TIP3 OH285574 9.393 7.026 12.317 0.1012 0.1080 -0.3554 9667TIP3 H185575 9.332 7.096 12.296 1.0119 0.5723 -1.5957 9667TIP3 H285576 9.338 6.957 12.354 -1.3340 0.1537 -2.2302 9668TIP3 OH285577 4.382 10.161 2.230 0.6568 -0.2653 0.1083 9668TIP3 H185578 4.321 10.095 2.194 0.1314 0.8135 -1.0658 9668TIP3 H285579 4.430 10.114 2.298 -1.4828 -1.1793 1.1043 9669TIP3 OH285580 8.963 10.586 11.389 0.1251 0.2779 -0.2587 9669TIP3 H185581 8.915 10.648 11.334 -2.1346 -1.2178 -0.1230 9669TIP3 H285582 9.006 10.640 11.455 -2.4186 1.7215 0.3636 9670TIP3 OH285583 1.010 11.382 13.421 -0.6286 -0.2738 0.5617 9670TIP3 H185584 1.002 11.474 13.448 -1.1430 0.3718 -1.5847 9670TIP3 H285585 1.104 11.363 13.427 -0.5272 0.3614 1.1016 9671TIP3 OH285586 8.063 10.991 10.912 0.0514 -0.2336 -0.0690 9671TIP3 H185587 8.087 11.058 10.848 -0.7104 -0.3634 -0.5149 9671TIP3 H285588 8.024 11.039 10.985 -3.4943 -0.2593 -1.7248 9672TIP3 OH285589 8.315 10.726 11.140 -0.3534 0.3762 -0.4527 9672TIP3 H185590 8.352 10.761 11.058 -2.0055 0.7844 -1.0527 9672TIP3 H285591 8.279 10.802 11.184 1.1470 0.2686 1.0379 9673TIP3 OH285592 1.875 8.251 0.706 -0.4896 -0.1833 -0.2879 9673TIP3 H185593 1.913 8.223 0.623 2.4204 1.6486 0.2969 9673TIP3 H285594 1.922 8.201 0.773 -1.3436 -0.1416 0.3670 9674TIP3 OH285595 7.270 5.389 11.321 -0.4272 0.5496 0.4560 9674TIP3 H185596 7.242 5.473 11.285 0.1518 0.6093 0.1367 9674TIP3 H285597 7.198 5.363 11.379 -1.2773 0.5491 -0.5759 9675TIP3 OH285598 1.199 4.447 11.356 0.1965 0.0172 -0.4629 9675TIP3 H185599 1.204 4.367 11.409 1.0642 -0.9429 -1.9185 9675TIP3 H285600 1.175 4.416 11.269 -0.5709 1.4930 -0.8041 9676TIP3 OH285601 6.552 0.177 10.170 -0.0803 -0.2742 -0.9688 9676TIP3 H185602 6.632 0.219 10.203 -0.0983 -0.9790 0.0102 9676TIP3 H285603 6.551 0.199 10.077 2.0599 -1.4655 -1.3525 9677TIP3 OH285604 10.620 1.303 3.480 -0.1408 0.0150 -0.3700 9677TIP3 H185605 10.590 1.393 3.464 -0.2559 -0.0893 -0.7635 9677TIP3 H285606 10.673 1.309 3.559 -0.6720 0.3135 -0.0338 9678TIP3 OH285607 7.667 3.443 11.240 0.0346 -0.7813 -0.0147 9678TIP3 H185608 7.579 3.413 11.261 -0.0197 -0.3700 0.3428 9678TIP3 H285609 7.725 3.394 11.299 -0.0302 -0.3868 0.3760 9679TIP3 OH285610 0.524 9.924 10.726 -0.5918 -0.4489 -0.0731 9679TIP3 H185611 0.554 9.858 10.789 -1.7967 -2.2471 -1.2935 9679TIP3 H285612 0.599 9.937 10.668 0.2095 0.5378 1.1203 9680TIP3 OH285613 10.285 8.569 0.484 -0.0079 0.4185 -0.1202 9680TIP3 H185614 10.328 8.635 0.539 -1.4081 -0.4117 2.1244 9680TIP3 H285615 10.327 8.578 0.399 1.8702 2.2231 0.8905 9681TIP3 OH285616 6.849 2.282 9.937 -0.0902 0.0681 0.3885 9681TIP3 H185617 6.782 2.214 9.942 0.0978 -0.1987 -0.5550 9681TIP3 H285618 6.932 2.235 9.930 0.0838 0.3949 0.1979 9682TIP3 OH285619 1.706 1.358 9.311 -0.0345 -0.5534 -0.2505 9682TIP3 H185620 1.666 1.435 9.272 -0.4219 -0.9608 -0.6798 9682TIP3 H285621 1.693 1.368 9.405 0.2759 0.0960 -0.2763 9683TIP3 OH285622 10.674 3.355 9.598 -0.0373 0.6241 -0.5355 9683TIP3 H185623 10.654 3.432 9.650 -3.0176 -2.2944 3.2397 9683TIP3 H285624 10.738 3.307 9.650 0.4719 -0.2771 -1.9274 9684TIP3 OH285625 8.794 0.141 10.608 0.3412 -0.3455 0.5374 9684TIP3 H185626 8.730 0.154 10.538 -0.8447 0.1107 1.6800 9684TIP3 H285627 8.817 0.048 10.603 0.8298 -0.1758 -0.9000 9685TIP3 OH285628 4.347 7.850 10.431 0.5790 -0.1134 -0.1484 9685TIP3 H185629 4.275 7.801 10.391 -1.3641 1.4966 1.1566 9685TIP3 H285630 4.368 7.919 10.368 3.3846 -2.4402 -2.0331 9686TIP3 OH285631 0.834 2.026 9.112 0.1279 0.3610 0.0754 9686TIP3 H185632 0.862 2.031 9.203 -0.8743 0.1101 0.4082 9686TIP3 H285633 0.762 2.088 9.105 -0.3800 -0.2591 -0.3229 9687TIP3 OH285634 5.777 6.925 0.189 0.1940 -0.3877 -0.5392 9687TIP3 H185635 5.823 6.950 0.270 0.8059 0.9655 -1.2870 9687TIP3 H285636 5.839 6.866 0.145 1.1496 1.1921 -1.3983 9688TIP3 OH285637 1.179 11.188 12.434 -0.5069 -0.1293 0.2836 9688TIP3 H185638 1.236 11.233 12.497 -0.0412 -0.4831 0.1148 9688TIP3 H285639 1.102 11.244 12.428 0.2979 0.9323 -0.3361 9689TIP3 OH285640 9.256 1.219 0.965 -0.6260 0.8048 -0.0747 9689TIP3 H185641 9.247 1.198 1.058 -1.3249 -0.1946 -0.3564 9689TIP3 H285642 9.308 1.148 0.929 -0.4260 1.1475 -0.4648 9690TIP3 OH285643 10.358 3.321 9.293 0.2209 -0.7033 -0.2265 9690TIP3 H185644 10.453 3.310 9.296 0.3283 0.1093 2.9642 9690TIP3 H285645 10.324 3.240 9.331 -0.2563 -0.2297 0.3627 9691TIP3 OH285646 10.575 8.277 11.343 0.0920 0.3044 0.0964 9691TIP3 H185647 10.564 8.192 11.386 2.4534 -0.1710 -0.1039 9691TIP3 H285648 10.558 8.341 11.412 -0.6602 -0.3362 0.5286 9692TIP3 OH285649 8.567 8.161 13.145 -0.0156 0.7837 0.1309 9692TIP3 H185650 8.520 8.207 13.215 1.3378 0.2505 1.4374 9692TIP3 H285651 8.608 8.230 13.093 -1.5192 1.2164 -0.5609 9693TIP3 OH285652 10.658 3.124 1.557 0.0264 0.2048 0.0050 9693TIP3 H185653 10.614 3.122 1.642 -1.8897 -1.1579 -0.9463 9693TIP3 H285654 10.599 3.078 1.498 1.9931 -0.2193 -1.7640 9694TIP3 OH285655 7.053 1.612 12.607 0.0647 0.0639 0.1037 9694TIP3 H185656 7.140 1.624 12.569 0.4676 0.9044 1.2724 9694TIP3 H285657 6.997 1.594 12.531 1.5304 -2.3010 -0.5372 9695TIP3 OH285658 2.907 9.174 0.866 0.0030 -0.4478 0.2896 9695TIP3 H185659 2.874 9.085 0.859 -1.4217 0.1490 -1.4007 9695TIP3 H285660 2.998 9.169 0.835 -0.9214 -0.9133 -2.7378 9696TIP3 OH285661 6.083 2.394 9.420 -0.5939 0.6210 -0.6094 9696TIP3 H185662 6.011 2.342 9.456 -0.2986 0.3138 -0.4611 9696TIP3 H285663 6.053 2.419 9.333 -0.0565 -1.1938 -1.3351 9697TIP3 OH285664 0.444 4.950 9.519 0.2470 -0.3973 -0.3998 9697TIP3 H185665 0.418 4.979 9.431 -1.3436 1.6656 0.6427 9697TIP3 H285666 0.415 4.859 9.524 0.4153 -0.5663 -2.0197 9698TIP3 OH285667 5.451 4.051 10.491 -0.3386 0.0508 -0.2467 9698TIP3 H185668 5.466 3.958 10.507 -3.4389 -0.6367 -0.6632 9698TIP3 H285669 5.442 4.057 10.396 1.1191 1.0615 -0.3515 9699TIP3 OH285670 4.470 11.451 10.325 0.2342 -0.2853 -0.6844 9699TIP3 H185671 4.456 11.514 10.254 0.6459 0.0296 -0.4939 9699TIP3 H285672 4.493 11.506 10.400 0.9842 -0.6843 -0.6144 9700TIP3 OH285673 11.161 3.774 10.917 -0.2287 -0.3708 0.0612 9700TIP3 H185674 11.184 3.686 10.888 -0.6532 -0.5796 0.3506 9700TIP3 H285675 11.092 3.761 10.982 -1.3089 0.2463 -0.9216 9701TIP3 OH285676 10.381 2.031 3.518 -0.1878 0.0947 0.9395 9701TIP3 H185677 10.442 1.963 3.547 -0.1655 -0.2853 0.0320 9701TIP3 H285678 10.295 1.997 3.541 -0.1655 -0.1670 0.6387 9702TIP3 OH285679 8.714 6.827 2.533 0.1043 0.4430 -0.3335 9702TIP3 H185680 8.790 6.831 2.475 -0.2913 -0.4621 -0.9400 9702TIP3 H285681 8.655 6.894 2.499 0.6489 1.1945 0.1810 9703TIP3 OH285682 0.689 10.363 11.850 0.1561 0.5718 0.0992 9703TIP3 H185683 0.762 10.425 11.848 0.3462 0.5119 2.6057 9703TIP3 H285684 0.616 10.414 11.887 0.1546 -0.4869 1.6378 9704TIP3 OH285685 8.027 2.418 9.622 0.2988 -0.5621 -0.6253 9704TIP3 H185686 8.068 2.473 9.689 -0.8824 0.5744 -0.7953 9704TIP3 H285687 7.980 2.352 9.672 -0.4528 0.1896 -0.3040 9705TIP3 OH285688 8.485 4.219 9.529 0.2535 0.2733 0.3513 9705TIP3 H185689 8.531 4.202 9.447 1.8450 -0.3878 1.3333 9705TIP3 H285690 8.454 4.133 9.558 -1.3187 0.6588 -0.1026 9706TIP3 OH285691 8.239 4.453 11.565 -0.0729 -0.4428 -0.6702 9706TIP3 H185692 8.298 4.385 11.596 -0.0965 -0.1838 -0.0379 9706TIP3 H285693 8.187 4.477 11.642 2.1097 2.5692 0.0428 9707TIP3 OH285694 5.161 0.692 8.784 0.0284 0.2010 0.3902 9707TIP3 H185695 5.254 0.690 8.761 -0.1744 2.5219 -0.9084 9707TIP3 H285696 5.126 0.767 8.737 -2.6098 -0.7929 0.6049 9708TIP3 OH285697 7.596 3.797 8.712 -0.0830 0.1226 -0.3348 9708TIP3 H185698 7.635 3.856 8.647 0.5683 -0.6029 -0.6256 9708TIP3 H285699 7.502 3.801 8.696 -0.0461 1.0873 -0.3392 9709TIP3 OH285700 4.353 10.654 10.285 0.2416 0.3589 0.1094 9709TIP3 H185701 4.325 10.744 10.303 -0.5400 -0.1871 1.8795 9709TIP3 H285702 4.272 10.608 10.262 0.4216 -0.1898 0.5644 9710TIP3 OH285703 10.470 2.265 9.466 -0.0690 -0.1511 0.0964 9710TIP3 H185704 10.482 2.267 9.561 0.0751 -1.1027 0.1047 9710TIP3 H285705 10.378 2.240 9.454 -0.5856 1.6578 -0.0190 9711TIP3 OH285706 10.762 0.158 10.682 0.0919 -0.1404 -0.2570 9711TIP3 H185707 10.730 0.068 10.672 -0.0471 0.1808 -3.6742 9711TIP3 H285708 10.697 0.200 10.738 -0.5387 -1.8160 0.3457 9712TIP3 OH285709 8.143 1.738 1.811 -0.0915 -0.3575 -0.0133 9712TIP3 H185710 8.121 1.806 1.875 -1.3429 -0.1582 -0.6254 9712TIP3 H285711 8.239 1.733 1.813 -0.0865 -0.5089 2.0183 9713TIP3 OH285712 7.992 5.755 11.888 -0.4722 0.2253 -0.2525 9713TIP3 H185713 7.976 5.663 11.866 0.5556 0.0098 -0.1757 9713TIP3 H285714 7.943 5.804 11.823 0.5255 -0.3966 -1.5166 9714TIP3 OH285715 3.424 11.639 11.576 0.7755 -0.2786 -0.2280 9714TIP3 H185716 3.419 11.550 11.608 1.9867 0.5455 2.5236 9714TIP3 H285717 3.508 11.672 11.608 1.9208 0.9127 -3.8809 9715TIP3 OH285718 10.994 7.328 9.247 0.4705 0.8138 0.3800 9715TIP3 H185719 10.911 7.335 9.295 0.5912 1.9979 0.4497 9715TIP3 H285720 10.984 7.250 9.193 -0.7874 1.0587 0.2184 9716TIP3 OH285721 9.805 3.228 1.896 -0.7859 0.3979 0.0855 9716TIP3 H185722 9.894 3.236 1.931 0.1932 -2.0384 -1.5372 9716TIP3 H285723 9.762 3.165 1.953 -1.3131 1.1842 0.5653 9717TIP3 OH285724 8.536 4.646 10.212 0.6751 0.4477 -0.2752 9717TIP3 H185725 8.559 4.656 10.120 1.5122 -0.8050 -0.2176 9717TIP3 H285726 8.479 4.721 10.230 0.1023 0.4498 -1.9280 9718TIP3 OH285727 9.939 0.041 2.237 0.1790 0.0617 -0.0344 9718TIP3 H185728 10.027 0.075 2.224 1.5968 -2.4602 1.8931 9718TIP3 H285729 9.934 0.026 2.332 -0.9395 -3.1252 -0.4866 9719TIP3 OH285730 11.335 1.741 3.282 0.1167 -0.3554 -0.4616 9719TIP3 H185731 11.350 1.805 3.212 -0.3135 -0.4462 -0.6461 9719TIP3 H285732 11.239 1.733 3.286 0.0003 1.1795 1.5340 9720TIP3 OH285733 5.364 9.527 10.853 0.1838 -0.0755 -0.5030 9720TIP3 H185734 5.389 9.617 10.874 0.4820 -0.4874 1.0420 9720TIP3 H285735 5.366 9.482 10.937 -0.3758 -1.4339 -1.1935 9721TIP3 OH285736 5.818 0.574 11.371 0.6080 0.2872 -0.9000 9721TIP3 H185737 5.780 0.582 11.283 -0.8908 -0.6831 -0.3784 9721TIP3 H285738 5.804 0.660 11.411 0.7909 0.5598 -1.4148 9722TIP3 OH285739 6.813 1.064 13.081 0.1238 0.0414 0.2404 9722TIP3 H185740 6.770 1.074 13.166 -0.8001 -1.2912 -0.0288 9722TIP3 H285741 6.885 1.126 13.083 -0.8186 1.1561 1.3789 9723TIP3 OH285742 10.292 4.380 8.688 -0.4874 0.1750 -0.1162 9723TIP3 H185743 10.386 4.395 8.674 -0.4860 0.8354 0.5536 9723TIP3 H285744 10.258 4.362 8.600 -0.0881 1.9139 -0.6646 9724TIP3 OH285745 2.632 10.319 10.184 0.4548 -0.1168 0.0575 9724TIP3 H185746 2.631 10.314 10.088 0.2028 0.1328 0.0435 9724TIP3 H285747 2.594 10.236 10.212 1.0351 -0.4193 -0.0467 9725TIP3 OH285748 3.651 8.212 3.032 -0.1149 0.3240 -0.0164 9725TIP3 H185749 3.628 8.301 3.059 -0.6041 0.4180 -0.7170 9725TIP3 H285750 3.747 8.211 3.030 -0.0283 0.1942 2.0707 9726TIP3 OH285751 0.684 7.542 10.517 -0.0368 0.2591 -0.6547 9726TIP3 H185752 0.772 7.536 10.480 0.4365 0.2834 0.4301 9726TIP3 H285753 0.675 7.634 10.542 0.7827 -0.2515 1.8650 9727TIP3 OH285754 8.498 3.233 12.501 0.5417 0.5223 -0.2004 9727TIP3 H185755 8.423 3.223 12.560 0.2006 -1.6597 -0.9221 9727TIP3 H285756 8.459 3.252 12.416 0.8298 0.0123 -0.4506 9728TIP3 OH285757 0.914 3.431 11.073 -0.2051 0.1142 -0.3468 9728TIP3 H185758 0.889 3.342 11.099 2.8226 -0.9735 -0.7595 9728TIP3 H285759 0.883 3.487 11.144 -1.2526 -1.4019 0.4449 9729TIP3 OH285760 6.752 3.769 1.032 -0.0126 0.0363 -0.1037 9729TIP3 H185761 6.722 3.701 0.972 -0.4447 0.2372 -0.1186 9729TIP3 H285762 6.711 3.746 1.116 1.5873 -0.9628 0.4485 9730TIP3 OH285763 2.944 4.493 4.634 0.3969 -0.3806 0.6082 9730TIP3 H185764 2.977 4.573 4.593 -0.9766 0.2775 0.7046 9730TIP3 H285765 3.007 4.473 4.703 0.2108 1.2755 1.3186 9731TIP3 OH285766 3.318 7.638 2.914 0.4440 0.2357 0.2004 9731TIP3 H185767 3.296 7.718 2.960 1.5586 0.6348 0.0658 9731TIP3 H285768 3.239 7.585 2.918 0.4025 0.3880 2.2938 9732TIP3 OH285769 7.378 10.564 0.663 0.1832 0.5997 -0.1033 9732TIP3 H185770 7.336 10.556 0.577 -3.2830 -1.1401 1.5092 9732TIP3 H285771 7.356 10.653 0.691 1.9502 1.4355 -1.2130 9733TIP3 OH285772 5.115 2.674 9.094 -0.1626 -0.1537 -0.3194 9733TIP3 H185773 5.092 2.582 9.077 -0.5054 0.0500 -0.9944 9733TIP3 H285774 5.031 2.719 9.099 -0.0223 0.0128 0.7062 9734TIP3 OH285775 4.965 8.201 9.354 0.6521 0.1174 0.1442 9734TIP3 H185776 5.013 8.155 9.423 0.6767 -0.0045 0.0463 9734TIP3 H285777 4.873 8.186 9.376 0.6505 -0.8699 -0.4688 9735TIP3 OH285778 6.339 4.754 11.193 -0.0672 0.0286 0.0222 9735TIP3 H185779 6.341 4.850 11.197 3.8037 0.0701 0.5983 9735TIP3 H285780 6.320 4.735 11.101 -2.4259 1.2251 0.1831 9736TIP3 OH285781 1.868 0.808 9.800 -0.2975 1.1278 -0.3196 9736TIP3 H185782 1.806 0.776 9.865 0.0866 -1.7140 -1.2117 9736TIP3 H285783 1.897 0.892 9.834 -2.3807 1.1809 1.6048 9737TIP3 OH285784 10.401 0.395 12.415 0.2097 -0.4992 -0.2368 9737TIP3 H185785 10.348 0.316 12.428 0.1522 -0.6471 -1.2713 9737TIP3 H285786 10.413 0.400 12.320 0.9748 0.2423 -0.1087 9738TIP3 OH285787 7.690 0.653 10.371 0.2402 -0.0125 -0.0522 9738TIP3 H185788 7.662 0.678 10.283 0.1720 -0.4798 -0.1637 9738TIP3 H285789 7.746 0.576 10.357 -1.1476 -1.1590 0.4463 9739TIP3 OH285790 10.259 4.499 10.642 -0.0070 -0.0080 -0.0804 9739TIP3 H185791 10.314 4.458 10.708 -1.2823 2.5697 2.8309 9739TIP3 H285792 10.174 4.512 10.685 -0.5352 2.9029 -1.7267 9740TIP3 OH285793 11.636 4.102 12.807 0.4253 0.5431 -0.0281 9740TIP3 H185794 11.661 4.103 12.900 0.1595 -0.2095 0.0566 9740TIP3 H285795 11.582 4.180 12.796 -1.8748 -0.7831 1.1259 9741TIP3 OH285796 9.927 4.475 12.701 -0.2452 -0.0924 -0.0159 9741TIP3 H185797 9.941 4.486 12.795 1.2195 -1.2496 -0.0543 9741TIP3 H285798 9.855 4.534 12.680 0.5474 1.5097 1.5176 9742TIP3 OH285799 8.478 0.871 11.798 0.4514 -0.0841 -0.1872 9742TIP3 H185800 8.447 0.886 11.709 0.9448 -0.5339 -0.4408 9742TIP3 H285801 8.435 0.791 11.825 2.8234 -1.8441 -1.2713 9743TIP3 OH285802 0.503 4.824 10.703 0.0100 0.5465 -0.0258 9743TIP3 H185803 0.441 4.818 10.630 0.2925 0.9721 -0.2991 9743TIP3 H285804 0.511 4.918 10.721 0.2311 0.4664 0.3089 9744TIP3 OH285805 3.323 7.461 1.851 0.2231 0.4023 0.4756 9744TIP3 H185806 3.240 7.480 1.895 -0.0890 -0.0283 0.0851 9744TIP3 H285807 3.376 7.417 1.918 0.0714 0.5137 0.6714 9745TIP3 OH285808 7.717 1.832 3.278 -0.5406 0.3290 0.1718 9745TIP3 H185809 7.711 1.833 3.183 1.4357 -1.9764 -0.0852 9745TIP3 H285810 7.770 1.909 3.300 1.0952 -0.4404 -0.8703 9746TIP3 OH285811 1.870 11.333 9.883 0.2589 0.4068 -0.1725 9746TIP3 H185812 1.832 11.285 9.956 1.2275 -0.2855 -0.0955 9746TIP3 H285813 1.834 11.421 9.890 0.9372 0.5843 1.6149 9747TIP3 OH285814 5.721 1.176 12.383 0.2555 0.0415 0.0673 9747TIP3 H185815 5.731 1.252 12.440 0.4905 0.6164 -0.7175 9747TIP3 H285816 5.801 1.175 12.329 0.4254 -0.9747 0.2995 9748TIP3 OH285817 3.380 9.726 4.978 0.4453 0.0412 -0.2635 9748TIP3 H185818 3.378 9.641 4.934 1.9878 -1.1420 1.7643 9748TIP3 H285819 3.289 9.745 5.001 -0.1020 -0.3130 -2.0191 9749TIP3 OH285820 11.573 7.205 3.619 -0.3612 -0.2416 -0.3852 9749TIP3 H185821 11.497 7.231 3.671 0.4078 -2.2927 1.9382 9749TIP3 H285822 11.542 7.128 3.570 -0.4954 0.5194 -1.5582 9750TIP3 OH285823 4.999 11.208 12.431 0.3700 0.6803 0.2337 9750TIP3 H185824 4.991 11.264 12.509 -1.6224 0.9489 -0.1085 9750TIP3 H285825 4.980 11.120 12.463 -3.2189 1.1039 -0.2749 9751TIP3 OH285826 2.318 1.222 11.004 0.1538 -0.1550 -0.1406 9751TIP3 H185827 2.280 1.240 10.918 -2.6491 -1.1810 0.7744 9751TIP3 H285828 2.405 1.261 11.000 0.4192 -0.7734 -3.6747 9752TIP3 OH285829 3.401 8.205 9.091 0.1686 0.2860 -0.3840 9752TIP3 H185830 3.305 8.214 9.097 0.0613 -1.2317 1.4177 9752TIP3 H285831 3.428 8.185 9.181 1.9221 -1.3969 -1.2258 9753TIP3 OH285832 5.294 8.419 0.611 -0.0066 1.1985 0.0988 9753TIP3 H185833 5.387 8.431 0.588 -0.1005 0.3837 -0.7477 9753TIP3 H285834 5.296 8.369 0.692 0.3040 -0.4023 -0.8504 9754TIP3 OH285835 7.514 0.788 12.472 -0.1509 0.3125 -0.1126 9754TIP3 H185836 7.522 0.697 12.445 -0.5423 -0.0135 0.8429 9754TIP3 H285837 7.604 0.821 12.475 0.0370 -0.2276 0.1634 9755TIP3 OH285838 9.446 10.395 0.640 0.3222 0.8464 -0.2996 9755TIP3 H185839 9.520 10.402 0.700 -0.5920 2.4911 0.7348 9755TIP3 H285840 9.373 10.365 0.695 0.0917 -0.3232 -1.2047 9756TIP3 OH285841 1.651 2.025 10.064 0.4076 0.5134 -0.0468 9756TIP3 H185842 1.702 2.106 10.064 2.4998 -0.7265 -0.4737 9756TIP3 H285843 1.620 2.015 10.154 0.9786 1.2659 0.2406 9757TIP3 OH285844 9.788 3.744 10.300 -0.0117 0.1199 -0.7102 9757TIP3 H185845 9.745 3.778 10.378 -1.3427 -2.1827 -0.3521 9757TIP3 H285846 9.717 3.704 10.249 0.9078 1.0447 -2.8411 9758TIP3 OH285847 11.436 8.326 10.444 -0.8002 0.2873 -0.4534 9758TIP3 H185848 11.359 8.341 10.389 -1.9995 2.8533 1.6593 9758TIP3 H285849 11.411 8.361 10.530 2.3530 0.1739 0.6476 9759TIP3 OH285850 0.870 6.736 12.492 0.5949 -0.7214 -0.2765 9759TIP3 H185851 0.784 6.738 12.535 1.2648 -3.1659 1.3767 9759TIP3 H285852 0.856 6.683 12.414 0.0453 1.2645 -1.6106 9760TIP3 OH285853 5.631 8.573 1.899 0.0829 0.4844 0.0697 9760TIP3 H185854 5.685 8.573 1.978 -0.2493 0.1284 0.3049 9760TIP3 H285855 5.541 8.579 1.932 -0.1882 -1.5146 -0.1698 9761TIP3 OH285856 0.151 4.667 9.975 -0.2265 -0.1157 -0.3620 9761TIP3 H185857 0.148 4.582 9.932 -1.3878 0.4421 -1.4405 9761TIP3 H285858 0.244 4.692 9.972 0.0735 -1.1727 -0.3348 9762TIP3 OH285859 3.934 8.635 10.272 -0.5084 0.0584 0.0010 9762TIP3 H185860 3.908 8.662 10.183 -1.5665 -0.3720 0.1613 9762TIP3 H285861 3.899 8.703 10.329 0.0340 0.2529 0.1024 9763TIP3 OH285862 4.912 1.104 11.983 -1.0389 -0.0150 -0.2569 9763TIP3 H185863 4.974 1.034 11.960 -0.6202 0.8630 -1.9291 9763TIP3 H285864 4.924 1.116 12.077 0.0870 -1.0330 -0.2422 9764TIP3 OH285865 4.935 7.015 9.292 0.2082 -0.3468 -0.5749 9764TIP3 H185866 4.955 7.063 9.211 0.2957 -0.0054 -0.3553 9764TIP3 H285867 4.980 7.065 9.360 -1.4837 0.5342 -0.0342 9765TIP3 OH285868 8.880 10.015 11.661 0.4672 0.4471 -0.0069 9765TIP3 H185869 8.923 10.046 11.740 1.0871 1.1028 -0.5809 9765TIP3 H285870 8.950 9.970 11.612 -0.0217 -0.3830 0.0303 9766TIP3 OH285871 2.403 4.302 1.086 0.0347 0.0488 0.6908 9766TIP3 H185872 2.327 4.250 1.112 0.1366 -0.6006 -0.2808 9766TIP3 H285873 2.370 4.391 1.079 -1.3190 -0.5846 -2.2937 9767TIP3 OH285874 4.701 2.096 9.843 0.4138 0.4300 -0.1187 9767TIP3 H185875 4.752 2.149 9.904 1.0207 -1.6820 1.3029 9767TIP3 H285876 4.742 2.112 9.758 2.4063 0.1294 0.7157 9768TIP3 OH285877 10.338 4.587 12.559 0.5125 0.1929 -0.9953 9768TIP3 H185878 10.428 4.598 12.590 0.6910 -0.6164 -1.1943 9768TIP3 H285879 10.287 4.650 12.611 0.7327 -1.3930 1.3193 9769TIP3 OH285880 8.442 5.329 3.772 -0.1993 0.0156 0.3575 9769TIP3 H185881 8.458 5.418 3.803 1.2460 -0.5183 1.2508 9769TIP3 H285882 8.413 5.281 3.850 -0.5653 -0.3962 -0.0263 9770TIP3 OH285883 6.477 10.008 11.661 -0.3193 -0.2691 0.0254 9770TIP3 H185884 6.566 9.974 11.664 -0.0879 0.3725 1.6517 9770TIP3 H285885 6.487 10.101 11.638 -0.8065 -0.7773 -2.4956 9771TIP3 OH285886 7.417 2.484 13.121 -0.3921 -0.0453 -0.0461 9771TIP3 H185887 7.498 2.531 13.141 0.7353 -0.6783 -2.6991 9771TIP3 H285888 7.423 2.404 13.174 0.2748 0.3368 0.4733 9772TIP3 OH285889 7.983 5.849 9.946 0.0229 0.9367 -0.3960 9772TIP3 H185890 7.982 5.901 9.866 0.7712 -1.3560 -2.0206 9772TIP3 H285891 8.067 5.802 9.943 0.7843 1.8546 2.5384 9773TIP3 OH285892 7.203 10.459 3.444 0.0980 -0.0662 -0.0675 9773TIP3 H185893 7.296 10.447 3.426 1.1840 2.5489 2.8577 9773TIP3 H285894 7.182 10.544 3.407 -1.1658 -0.5676 -0.5778 9774TIP3 OH285895 11.610 11.011 4.452 0.2770 0.6277 -0.0702 9774TIP3 H185896 11.554 11.040 4.524 -1.8674 -0.3477 -1.2486 9774TIP3 H285897 11.636 11.092 4.408 1.9928 1.2729 1.9742 9775TIP3 OH285898 0.279 2.579 12.628 0.2465 0.1473 0.0833 9775TIP3 H185899 0.308 2.551 12.541 -0.6893 -0.1001 -0.1559 9775TIP3 H285900 0.184 2.584 12.621 0.2781 1.9646 0.5564 9776TIP3 OH285901 0.497 5.668 10.297 -0.1745 0.2102 0.2922 9776TIP3 H185902 0.565 5.736 10.305 -0.1651 0.2821 -0.3780 9776TIP3 H285903 0.546 5.585 10.302 0.3144 0.2314 -2.5689 9777TIP3 OH285904 5.333 3.874 13.118 0.1647 -0.1280 -0.1237 9777TIP3 H185905 5.245 3.871 13.080 0.9898 -1.1025 -2.1350 9777TIP3 H285906 5.368 3.786 13.104 1.9996 0.6725 -0.7973 9778TIP3 OH285907 2.403 10.942 11.237 0.7078 -0.6299 0.0181 9778TIP3 H185908 2.399 10.977 11.327 0.2330 2.4950 -1.0905 9778TIP3 H285909 2.489 10.969 11.205 0.2384 -0.2563 -0.9592 9779TIP3 OH285910 10.576 2.714 11.128 -0.2802 0.3814 -0.0326 9779TIP3 H185911 10.519 2.776 11.082 -0.7518 -1.3589 -1.9404 9779TIP3 H285912 10.631 2.677 11.059 1.8022 0.5307 1.4638 9780TIP3 OH285913 2.813 7.968 1.877 0.4657 -0.0816 0.1937 9780TIP3 H185914 2.807 8.024 1.954 -0.3320 1.5636 -1.0268 9780TIP3 H285915 2.874 8.013 1.818 0.7141 -1.0828 -0.3466 9781TIP3 OH285916 1.170 9.991 11.550 0.2334 0.1464 -0.4372 9781TIP3 H185917 1.078 10.004 11.570 0.1866 -0.1178 -0.4843 9781TIP3 H285918 1.216 10.016 11.631 0.1287 0.3996 -0.4566 9782TIP3 OH285919 1.932 1.655 3.391 0.1096 -0.5410 -0.0861 9782TIP3 H185920 1.980 1.580 3.355 1.6945 0.6482 -0.5537 9782TIP3 H285921 1.926 1.637 3.485 -0.3124 -1.6509 -0.3056 9783TIP3 OH285922 9.112 10.558 10.543 -0.3081 -0.3940 -0.3839 9783TIP3 H185923 9.076 10.516 10.464 0.4025 2.7423 -2.5414 9783TIP3 H285924 9.200 10.521 10.552 -1.0376 -2.1452 0.1626 9784TIP3 OH285925 1.730 3.599 13.572 -0.3195 0.1646 -0.1238 9784TIP3 H185926 1.806 3.658 13.570 0.7510 -1.1334 0.5618 9784TIP3 H285927 1.768 3.512 13.585 -1.7047 -0.9428 -2.7295 9785TIP3 OH285928 6.128 0.356 12.544 0.1976 0.0161 0.0521 9785TIP3 H185929 6.042 0.378 12.509 0.8111 1.5396 -0.5732 9785TIP3 H285930 6.113 0.341 12.638 -0.7041 0.6034 0.0144 9786TIP3 OH285931 7.845 11.292 3.602 -0.2860 -0.6175 0.1317 9786TIP3 H185932 7.925 11.338 3.626 0.6152 -1.6971 -0.6973 9786TIP3 H285933 7.798 11.353 3.546 -0.5599 0.4212 1.4547 9787TIP3 OH285934 8.560 0.711 11.323 0.1249 -0.7143 0.1174 9787TIP3 H185935 8.628 0.778 11.314 -0.3651 -0.2313 -0.0588 9787TIP3 H285936 8.568 0.658 11.243 -0.0015 -0.3789 -0.1204 9788TIP3 OH285937 9.167 1.973 10.195 -0.7009 -0.0768 -0.2073 9788TIP3 H185938 9.166 2.041 10.127 1.7841 0.6673 0.3762 9788TIP3 H285939 9.160 2.022 10.277 0.8889 -0.4917 0.2095 9789TIP3 OH285940 8.534 9.185 0.839 -0.2448 -0.6049 0.4273 9789TIP3 H185941 8.619 9.218 0.810 0.3320 -2.0066 0.4428 9789TIP3 H285942 8.505 9.247 0.905 0.6152 0.0631 0.1985 9790TIP3 OH285943 0.480 9.542 9.023 0.4465 0.1878 -0.0700 9790TIP3 H185944 0.412 9.474 9.020 -0.8302 1.4214 0.0910 9790TIP3 H285945 0.559 9.497 8.993 -0.4695 -1.2444 -0.4641 9791TIP3 OH285946 0.535 10.947 10.538 -0.3032 -0.4874 0.1241 9791TIP3 H185947 0.499 10.905 10.616 -1.5858 -0.1739 -0.2614 9791TIP3 H285948 0.462 10.947 10.475 -0.5813 2.7578 0.2769 9792TIP3 OH285949 8.306 3.940 9.427 0.5301 -0.8317 0.3233 9792TIP3 H185950 8.381 3.945 9.368 1.9196 -2.1307 1.8786 9792TIP3 H285951 8.344 3.922 9.513 -1.6060 -2.4521 1.0170 9793TIP3 OH285952 5.476 10.607 10.737 0.8382 0.4016 0.1762 9793TIP3 H185953 5.412 10.672 10.767 0.5362 0.8082 -1.2824 9793TIP3 H285954 5.523 10.651 10.666 0.7051 -0.9219 -0.7690 9794TIP3 OH285955 9.050 0.059 9.387 0.2463 0.3415 0.0040 9794TIP3 H185956 9.014 0.120 9.451 1.5044 0.7041 0.4038 9794TIP3 H285957 9.061 0.111 9.308 1.5652 0.7364 0.4220 9795TIP3 OH285958 2.793 6.501 3.882 0.2962 -0.1998 0.7570 9795TIP3 H185959 2.765 6.498 3.790 1.0109 1.7169 0.4271 9795TIP3 H285960 2.738 6.569 3.922 -0.6335 -1.6362 2.0098 9796TIP3 OH285961 2.579 9.517 12.177 -0.1168 -0.0054 0.2272 9796TIP3 H185962 2.596 9.423 12.171 0.4331 0.0189 1.1803 9796TIP3 H285963 2.662 9.557 12.150 -0.0577 0.1824 0.6759 9797TIP3 OH285964 11.586 2.260 9.188 0.5646 -0.4685 0.2832 9797TIP3 H185965 11.656 2.325 9.178 -1.1367 1.4943 0.4159 9797TIP3 H285966 11.554 2.274 9.277 -0.3872 -0.8894 0.0162 9798TIP3 OH285967 6.541 7.898 10.497 -0.0105 0.5022 0.3754 9798TIP3 H185968 6.528 7.865 10.586 -1.7872 0.3226 0.0779 9798TIP3 H285969 6.494 7.982 10.496 -0.9539 -0.0188 -0.6788 9799TIP3 OH285970 7.327 5.861 9.834 -0.1294 -0.4275 0.0746 9799TIP3 H185971 7.406 5.905 9.804 -1.0072 1.4487 0.3914 9799TIP3 H285972 7.342 5.848 9.928 -0.9928 1.8319 0.5763 9800TIP3 OH285973 0.331 8.858 12.127 0.2726 -0.5068 0.5392 9800TIP3 H185974 0.394 8.791 12.102 -1.8962 -2.0124 -1.2875 9800TIP3 H285975 0.379 8.940 12.119 1.7113 -1.4789 -1.8738 9801TIP3 OH285976 3.679 1.004 9.115 -0.4342 -0.0917 -0.1744 9801TIP3 H185977 3.693 0.910 9.118 -0.3143 -0.0691 0.1124 9801TIP3 H285978 3.661 1.028 9.206 0.7390 0.3294 -0.0254 9802TIP3 OH285979 0.335 2.100 0.641 -0.0963 0.0936 0.1732 9802TIP3 H185980 0.370 2.139 0.721 -1.3652 0.5249 0.5446 9802TIP3 H285981 0.387 2.139 0.570 0.5642 0.2436 0.7348 9803TIP3 OH285982 7.605 11.155 10.759 0.0715 -0.2113 -0.3622 9803TIP3 H185983 7.697 11.129 10.757 0.3438 0.6346 0.2990 9803TIP3 H285984 7.585 11.163 10.852 -0.1820 1.2180 -0.5079 9804TIP3 OH285985 4.302 7.286 4.539 0.2351 0.1320 0.3545 9804TIP3 H185986 4.334 7.348 4.605 1.1000 -0.6223 0.6678 9804TIP3 H285987 4.381 7.242 4.508 -0.2641 -0.1070 -0.5858 9805TIP3 OH285988 1.658 0.927 11.543 0.2703 0.3251 -0.2658 9805TIP3 H185989 1.610 1.010 11.543 0.0099 0.1901 -1.0860 9805TIP3 H285990 1.705 0.927 11.459 0.5556 -0.1923 -0.1113 9806TIP3 OH285991 2.573 3.098 12.422 0.0635 -0.2536 -0.2012 9806TIP3 H185992 2.534 3.011 12.417 -3.0763 1.0727 -1.6860 9806TIP3 H285993 2.574 3.129 12.332 1.5362 1.1121 0.2461 9807TIP3 OH285994 3.300 5.511 12.325 -0.0387 0.1472 0.3957 9807TIP3 H185995 3.381 5.551 12.294 -0.2845 0.2702 -0.1019 9807TIP3 H285996 3.235 5.534 12.258 -0.6808 0.7633 1.2170 9808TIP3 OH285997 3.089 1.753 10.053 -0.5528 -0.3091 0.0189 9808TIP3 H185998 3.133 1.751 10.137 0.7257 -0.1329 -0.6260 9808TIP3 H285999 3.036 1.833 10.055 -1.2680 -0.7865 0.9914 9809TIP3 OH286000 1.550 5.057 11.193 -0.5164 0.1042 -0.6965 9809TIP3 H186001 1.600 5.112 11.253 0.5456 -0.4335 -1.0512 9809TIP3 H286002 1.564 4.968 11.226 -0.6698 -0.1109 -1.2083 9810TIP3 OH286003 8.501 3.804 10.317 0.1670 -0.0232 -0.9461 9810TIP3 H186004 8.517 3.898 10.324 -0.6478 0.0067 1.8942 9810TIP3 H286005 8.411 3.798 10.284 0.0918 0.2343 -0.7950 9811TIP3 OH286006 9.647 11.130 12.503 0.3001 0.3548 -0.2613 9811TIP3 H186007 9.596 11.075 12.562 2.2311 -0.3203 0.8645 9811TIP3 H286008 9.599 11.212 12.498 -0.2493 0.2019 1.7719 9812TIP3 OH286009 5.498 0.340 3.242 0.2673 -0.5846 0.2593 9812TIP3 H186010 5.422 0.323 3.186 -0.7281 -0.8704 1.6439 9812TIP3 H286011 5.533 0.423 3.210 -0.6130 -0.4558 -0.4039 9813TIP3 OH286012 3.332 10.351 2.623 -0.2821 -0.0719 0.0253 9813TIP3 H186013 3.378 10.385 2.700 -1.0005 -0.5683 0.6874 9813TIP3 H286014 3.345 10.257 2.627 0.8488 0.0030 -1.2467 9814TIP3 OH286015 8.309 1.757 10.093 -0.1112 0.2659 0.2094 9814TIP3 H186016 8.250 1.780 10.164 -0.2308 0.1513 0.1479 9814TIP3 H286017 8.393 1.742 10.135 0.0837 1.2806 0.1892 9815TIP3 OH286018 4.171 3.409 0.398 -0.0964 0.2633 -0.1896 9815TIP3 H186019 4.083 3.374 0.412 -0.2860 0.1199 -1.5584 9815TIP3 H286020 4.202 3.365 0.319 1.5905 -0.3824 0.7811 9816TIP3 OH286021 4.014 4.620 4.108 -0.6084 0.1974 -0.3572 9816TIP3 H186022 3.957 4.696 4.119 -0.2330 0.1933 2.3621 9816TIP3 H286023 4.101 4.651 4.136 -0.4408 -1.1664 0.7635 9817TIP3 OH286024 8.518 3.017 0.079 -0.2686 0.0089 0.0937 9817TIP3 H186025 8.502 3.007 -0.015 -0.2011 -0.5698 0.1458 9817TIP3 H286026 8.611 3.040 0.085 0.4147 -2.5396 0.1745 9818TIP3 OH286027 5.676 1.426 12.958 1.0114 -0.1476 1.0382 9818TIP3 H186028 5.588 1.460 12.940 1.3989 0.1177 -0.4729 9818TIP3 H286029 5.724 1.500 12.995 0.9485 0.0561 0.7162 9819TIP3 OH286030 9.665 9.268 10.067 -0.3388 0.4547 0.4115 9819TIP3 H186031 9.741 9.229 10.023 1.5064 2.0567 1.9887 9819TIP3 H286032 9.620 9.195 10.108 -0.9526 -0.8148 -2.2777 9820TIP3 OH286033 4.626 9.414 12.046 0.6625 -0.8062 -0.4598 9820TIP3 H186034 4.717 9.425 12.070 0.6108 -0.4674 -0.4091 9820TIP3 H286035 4.584 9.378 12.124 0.6437 -0.4302 -0.2952 9821TIP3 OH286036 0.327 5.455 9.180 0.2200 -0.1149 0.0728 9821TIP3 H186037 0.379 5.396 9.126 0.1480 -0.8221 0.7596 9821TIP3 H286038 0.382 5.474 9.256 0.3335 0.9023 -0.2499 9822TIP3 OH286039 7.855 2.525 10.986 0.3518 -0.4144 -0.2959 9822TIP3 H186040 7.793 2.580 11.034 -0.5695 -0.2151 -1.6455 9822TIP3 H286041 7.918 2.587 10.949 0.5164 -0.4739 -0.1165 9823TIP3 OH286042 9.887 2.471 9.472 0.0917 -0.4465 0.5594 9823TIP3 H186043 9.873 2.380 9.447 -0.7767 -0.2121 0.1612 9823TIP3 H286044 9.837 2.482 9.553 0.4072 -0.3827 0.7512 9824TIP3 OH286045 9.005 4.650 12.428 -0.4551 -0.3723 0.1427 9824TIP3 H186046 9.060 4.724 12.401 -0.0368 -0.7105 0.0527 9824TIP3 H286047 8.922 4.690 12.452 0.6541 0.4998 2.9436 9825TIP3 OH286048 0.663 1.537 0.485 0.0402 -0.6295 0.0382 9825TIP3 H186049 0.669 1.467 0.419 -1.0796 -0.2652 -0.4944 9825TIP3 H286050 0.652 1.617 0.433 0.4126 -0.1700 0.6572 9826TIP3 OH286051 3.726 8.176 11.249 -0.7649 0.5582 0.1821 9826TIP3 H186052 3.690 8.183 11.160 -0.2416 0.7972 -0.0128 9826TIP3 H286053 3.680 8.101 11.287 1.0997 -1.4368 -1.2726 9827TIP3 OH286054 10.056 4.228 1.265 0.0884 0.1648 0.2862 9827TIP3 H186055 10.017 4.162 1.323 2.1755 -1.0595 0.4056 9827TIP3 H286056 10.106 4.285 1.324 0.3653 0.2951 -0.0688 9828TIP3 OH286057 1.149 1.881 2.126 0.2441 0.4545 0.0970 9828TIP3 H186058 1.070 1.827 2.137 0.9882 -0.5609 0.6614 9828TIP3 H286059 1.162 1.921 2.212 0.2645 0.7415 -0.0385 9829TIP3 OH286060 6.549 5.845 2.975 0.2345 0.2339 -0.3176 9829TIP3 H186061 6.597 5.771 3.011 -0.0804 0.0326 -0.3010 9829TIP3 H286062 6.599 5.872 2.898 -0.2434 -0.7261 -0.9907 9830TIP3 OH286063 1.892 8.693 1.798 -0.0123 -0.3082 -0.5567 9830TIP3 H186064 1.819 8.748 1.770 0.6360 0.2698 -1.1422 9830TIP3 H286065 1.966 8.754 1.806 0.9684 -1.2368 -2.1775 9831TIP3 OH286066 2.727 9.440 0.326 0.7123 -0.2002 -0.4617 9831TIP3 H186067 2.635 9.416 0.321 0.6673 0.0545 -0.9048 9831TIP3 H286068 2.729 9.533 0.307 1.3396 -0.7275 -3.5258 9832TIP3 OH286069 0.473 8.797 9.589 -0.1758 0.0290 -0.1862 9832TIP3 H186070 0.414 8.740 9.539 0.0519 -0.1083 -0.3015 9832TIP3 H286071 0.559 8.756 9.580 -0.1776 -0.1467 0.5446 9833TIP3 OH286072 3.379 9.361 3.422 0.0424 0.3416 -0.2149 9833TIP3 H186073 3.328 9.400 3.493 -1.8849 -3.5608 0.8244 9833TIP3 H286074 3.455 9.322 3.465 -1.9047 -3.3945 0.2637 9834TIP3 OH286075 4.658 8.048 13.306 0.4772 -0.5867 0.5111 9834TIP3 H186076 4.583 8.105 13.289 -1.0086 -2.9251 -1.2070 9834TIP3 H286077 4.689 8.021 13.220 1.3125 -2.1309 1.2454 9835TIP3 OH286078 11.264 4.984 10.706 -0.5988 0.0059 -0.0216 9835TIP3 H186079 11.249 5.031 10.624 -2.5352 -0.2503 0.1323 9835TIP3 H286080 11.354 4.951 10.699 -0.2823 1.0750 -1.4615 9836TIP3 OH286081 4.227 8.770 0.359 -0.0465 0.0839 -0.2307 9836TIP3 H186082 4.218 8.757 0.454 -1.3195 1.3239 -0.1436 9836TIP3 H286083 4.288 8.843 0.350 0.2144 -0.1498 -0.3827 9837TIP3 OH286084 2.236 10.707 3.277 0.1700 -1.0314 0.1397 9837TIP3 H186085 2.197 10.703 3.190 -0.4358 1.3545 0.2414 9837TIP3 H286086 2.270 10.796 3.285 -0.6099 -0.8577 2.6614 9838TIP3 OH286087 4.838 4.948 2.089 0.0214 -0.0212 -0.2236 9838TIP3 H186088 4.918 4.956 2.140 -0.1244 0.2861 -0.0406 9838TIP3 H286089 4.855 4.877 2.028 0.4060 -0.0075 -0.1316 9839TIP3 OH286090 4.135 2.081 10.836 0.1250 0.3382 0.0409 9839TIP3 H186091 4.156 2.086 10.743 -1.2321 0.3670 -0.2825 9839TIP3 H286092 4.213 2.115 10.880 1.1838 -0.6151 -1.0246 9840TIP3 OH286093 6.452 9.563 10.317 -0.5254 0.2956 0.1508 9840TIP3 H186094 6.491 9.619 10.251 -2.2423 1.3658 -0.0186 9840TIP3 H286095 6.358 9.570 10.302 -0.8846 -0.7728 1.6401 9841TIP3 OH286096 3.510 1.083 9.950 0.4194 -0.3326 -0.0536 9841TIP3 H186097 3.427 1.082 9.902 0.4014 0.5379 -0.0518 9841TIP3 H286098 3.506 1.163 10.003 0.8346 -0.8034 0.7004 9842TIP3 OH286099 0.130 1.518 0.979 0.5860 -0.6215 -0.7405 9842TIP3 H186100 0.098 1.438 1.021 -2.8165 0.2877 -1.3101 9842TIP3 H286101 0.146 1.494 0.888 0.9367 -0.9405 -0.5973 9843TIP3 OH286102 8.812 6.661 0.492 -0.3939 0.2461 0.3260 9843TIP3 H186103 8.831 6.754 0.477 -1.0328 0.3193 -0.0702 9843TIP3 H286104 8.719 6.659 0.513 -0.5920 -0.4032 -0.5820 9844TIP3 OH286105 1.494 0.304 12.184 0.1022 -0.9325 -0.5878 9844TIP3 H186106 1.460 0.388 12.214 1.0192 0.0018 -2.0588 9844TIP3 H286107 1.437 0.239 12.226 1.4905 0.1916 3.4456 9845TIP3 OH286108 7.856 5.298 10.676 0.6375 -0.5147 0.3788 9845TIP3 H186109 7.829 5.364 10.740 0.2562 -0.6228 0.3304 9845TIP3 H286110 7.950 5.311 10.668 0.9254 -1.3706 1.9488 9846TIP3 OH286111 0.829 1.423 11.312 -0.2994 0.7652 0.5649 9846TIP3 H186112 0.819 1.502 11.365 0.3898 2.0993 -1.2166 9846TIP3 H286113 0.924 1.414 11.300 -0.4613 1.0820 -1.2416 9847TIP3 OH286114 7.433 1.298 10.111 -0.0495 0.0073 0.0092 9847TIP3 H186115 7.488 1.224 10.135 -0.3973 0.5736 2.9694 9847TIP3 H286116 7.492 1.374 10.114 -0.6363 0.4480 1.9748 9848TIP3 OH286117 9.637 8.890 0.839 0.0116 0.5308 -0.1709 9848TIP3 H186118 9.636 8.805 0.882 -0.3647 0.8161 0.3944 9848TIP3 H286119 9.688 8.946 0.897 -1.0701 1.0914 0.2598 9849TIP3 OH286120 6.695 9.613 12.128 -0.1671 -0.6883 0.0078 9849TIP3 H186121 6.764 9.553 12.100 -0.0302 -1.0915 1.1804 9849TIP3 H286122 6.730 9.700 12.109 0.6564 -0.8891 0.5504 9850TIP3 OH286123 2.135 7.696 12.198 0.0575 -0.1722 -0.1431 9850TIP3 H186124 2.179 7.631 12.252 -0.0909 0.5184 0.8242 9850TIP3 H286125 2.111 7.648 12.118 -0.1497 -1.3303 0.5907 9851TIP3 OH286126 8.263 1.198 1.959 -0.3032 0.1881 -0.0788 9851TIP3 H186127 8.240 1.286 1.930 -1.3458 1.3020 3.5802 9851TIP3 H286128 8.352 1.207 1.993 -0.6447 0.0455 0.8939 9852TIP3 OH286129 2.817 7.112 9.413 0.4635 -0.0011 -0.3911 9852TIP3 H186130 2.823 7.199 9.453 1.4629 0.2489 -1.0597 9852TIP3 H286131 2.808 7.129 9.320 -1.4827 -0.5899 -0.3593 9853TIP3 OH286132 7.599 7.971 12.395 0.2018 -0.2979 -0.5460 9853TIP3 H186133 7.638 8.048 12.437 2.9965 -1.7507 -0.2548 9853TIP3 H286134 7.569 8.003 12.310 -0.0059 1.3997 0.1277 9854TIP3 OH286135 4.983 0.167 12.092 -0.0816 -0.4671 -0.0248 9854TIP3 H186136 5.023 0.181 12.006 1.1451 1.1499 0.7626 9854TIP3 H286137 5.052 0.126 12.144 -0.0732 0.5654 0.8009 9855TIP3 OH286138 9.146 7.077 11.239 -0.0331 0.0024 -0.1215 9855TIP3 H186139 9.165 7.093 11.146 0.5716 1.4049 0.2070 9855TIP3 H286140 9.139 7.165 11.277 -1.2909 -0.5507 0.9725 9856TIP3 OH286141 9.493 2.675 2.401 0.6325 0.3315 -0.0457 9856TIP3 H186142 9.429 2.607 2.379 -0.0529 1.0337 -0.3062 9856TIP3 H286143 9.575 2.644 2.364 0.4370 -0.5898 0.2880 9857TIP3 OH286144 5.385 3.075 8.846 -0.4073 -0.3829 0.5148 9857TIP3 H186145 5.462 3.074 8.790 -1.4194 -0.2493 -0.9475 9857TIP3 H286146 5.367 3.168 8.862 0.2178 -0.4320 1.5817 9858TIP3 OH286147 3.111 9.713 0.140 0.0981 0.1854 0.5876 9858TIP3 H186148 3.183 9.764 0.103 1.2375 -2.2601 -0.8211 9858TIP3 H286149 3.033 9.749 0.098 0.8647 0.6525 -0.5036 9859TIP3 OH286150 6.333 3.855 0.783 0.5983 -0.3876 -0.2526 9859TIP3 H186151 6.347 3.837 0.690 3.3296 -1.1563 0.2086 9859TIP3 H286152 6.397 3.922 0.805 0.2062 -0.4309 1.1385 9860TIP3 OH286153 2.035 5.019 12.218 -0.1158 -0.4759 -0.0373 9860TIP3 H186154 2.080 5.004 12.136 -2.6142 0.1156 -1.6361 9860TIP3 H286155 1.955 4.966 12.212 -0.2186 -0.7138 2.1989 9861TIP3 OH286156 8.459 1.578 0.831 -0.5459 -0.1695 0.6057 9861TIP3 H186157 8.364 1.576 0.831 -0.5667 -0.1330 -0.9767 9861TIP3 H286158 8.483 1.603 0.742 0.9496 -0.5369 0.8735 9862TIP3 OH286159 2.400 2.545 11.572 -0.5273 0.3963 0.2910 9862TIP3 H186160 2.476 2.597 11.545 -0.0903 -0.9597 -1.3146 9862TIP3 H286161 2.338 2.555 11.500 -1.8230 1.3058 1.4890 9863TIP3 OH286162 2.933 6.550 9.758 0.2212 0.2090 0.0699 9863TIP3 H186163 2.910 6.643 9.758 -0.8905 -0.0394 -0.9186 9863TIP3 H286164 3.027 6.548 9.740 0.0240 1.1100 -1.1894 9864TIP3 OH286165 9.662 1.674 9.341 -0.5328 0.0833 -0.3382 9864TIP3 H186166 9.611 1.681 9.261 -0.6005 2.4228 -0.1786 9864TIP3 H286167 9.648 1.758 9.385 1.0022 -0.4126 1.2058 9865TIP3 OH286168 0.729 3.692 1.269 0.0939 0.1064 -0.2550 9865TIP3 H186169 0.770 3.706 1.355 1.1357 -2.2414 -0.2969 9865TIP3 H286170 0.802 3.670 1.211 -0.5572 1.9228 -1.8673 9866TIP3 OH286171 1.809 5.317 8.516 -0.1636 -0.0801 -0.4098 9866TIP3 H186172 1.839 5.227 8.504 -2.5707 -1.0550 0.3901 9866TIP3 H286173 1.749 5.332 8.443 -2.1079 -0.2280 1.1025 9867TIP3 OH286174 7.066 2.282 11.974 -0.5460 0.0669 -0.3422 9867TIP3 H186175 7.083 2.296 11.880 -0.5076 0.6005 -0.2585 9867TIP3 H286176 7.050 2.369 12.009 -0.6494 -0.1399 0.1364 9868TIP3 OH286177 10.345 2.750 12.189 -0.7032 -0.4407 -0.1429 9868TIP3 H186178 10.373 2.833 12.229 -0.8109 0.3150 -1.5493 9868TIP3 H286179 10.347 2.768 12.095 -0.7131 -2.0603 -0.4751 9869TIP3 OH286180 11.405 10.464 10.866 -0.0816 -0.0477 0.0227 9869TIP3 H186181 11.498 10.485 10.878 -0.3574 0.8302 0.7827 9869TIP3 H286182 11.398 10.437 10.775 0.7167 1.0746 -0.3936 9870TIP3 OH286183 1.007 4.868 12.000 0.0222 0.1544 -0.8051 9870TIP3 H186184 0.936 4.805 12.012 -0.0160 0.5408 1.2567 9870TIP3 H286185 0.979 4.923 11.927 -1.1675 -0.5412 -0.8934 9871TIP3 OH286186 0.989 4.894 0.080 -0.1744 -0.5828 -0.3221 9871TIP3 H186187 1.039 4.947 0.018 0.0585 -2.1014 -1.5056 9871TIP3 H286188 0.910 4.945 0.096 0.3100 0.3994 -0.9221 9872TIP3 OH286189 5.815 0.519 4.635 -0.3366 0.1099 -0.1704 9872TIP3 H186190 5.736 0.485 4.594 -1.5219 2.7140 -0.2351 9872TIP3 H286191 5.855 0.574 4.569 1.3340 -0.7971 0.0282 9873TIP3 OH286192 4.552 1.213 2.140 -0.2423 -0.3187 0.6067 9873TIP3 H186193 4.554 1.178 2.051 0.3787 0.4982 0.2788 9873TIP3 H286194 4.474 1.175 2.180 -0.3691 -0.9170 -0.1909 9874TIP3 OH286195 10.116 3.702 10.012 0.1024 0.3264 -1.0192 9874TIP3 H186196 10.099 3.743 10.097 1.3457 -0.1035 -0.5283 9874TIP3 H286197 10.211 3.706 10.002 0.1221 -0.9727 -1.6922 9875TIP3 OH286198 8.471 1.305 8.922 -0.0183 -0.2584 0.4365 9875TIP3 H186199 8.525 1.336 8.995 -0.7170 -0.0940 0.8961 9875TIP3 H286200 8.500 1.357 8.847 0.3976 -0.1119 0.6918 9876TIP3 OH286201 5.954 10.483 11.487 0.1405 0.5212 -0.1234 9876TIP3 H186202 5.942 10.388 11.484 -0.6192 0.6237 -0.5338 9876TIP3 H286203 5.948 10.505 11.580 -1.4627 0.3737 -0.1681 9877TIP3 OH286204 7.640 7.434 13.082 0.4127 0.5402 0.6475 9877TIP3 H186205 7.605 7.511 13.038 -0.9766 -0.2169 0.3554 9877TIP3 H286206 7.670 7.466 13.168 -1.1368 1.2270 0.9653 9878TIP3 OH286207 0.743 3.993 8.974 -0.2195 0.0148 -0.0374 9878TIP3 H186208 0.837 3.974 8.966 -0.5365 -1.5188 -0.5368 9878TIP3 H286209 0.710 3.985 8.885 -1.1776 -1.7440 0.4241 9879TIP3 OH286210 1.120 1.768 12.670 -0.2007 0.6157 0.9163 9879TIP3 H186211 1.096 1.841 12.728 0.4408 0.5557 1.2670 9879TIP3 H286212 1.186 1.719 12.720 -0.8091 -0.3540 0.7936 9880TIP3 OH286213 8.062 7.875 13.530 -0.1287 -0.2278 0.0004 9880TIP3 H186214 8.087 7.854 13.440 1.6395 -0.4186 0.4991 9880TIP3 H286215 8.031 7.792 13.566 -0.6957 -0.1845 -0.3638 9881TIP3 OH286216 8.359 9.858 10.176 -0.3391 0.1860 0.1067 9881TIP3 H186217 8.364 9.792 10.107 1.8820 -1.8332 2.0376 9881TIP3 H286218 8.393 9.938 10.135 1.1694 -1.0080 -1.0709 9882TIP3 OH286219 8.748 6.140 10.175 0.3218 0.0257 0.3442 9882TIP3 H186220 8.810 6.076 10.210 0.6229 0.2617 0.2505 9882TIP3 H286221 8.665 6.094 10.172 0.6642 -0.5699 -0.3519 9883TIP3 OH286222 5.859 1.917 10.657 -0.0357 -0.3939 -0.2209 9883TIP3 H186223 5.901 1.845 10.610 -0.7280 -0.7083 -0.3557 9883TIP3 H286224 5.772 1.885 10.679 -0.5632 0.5927 -0.7704 9884TIP3 OH286225 1.637 6.404 9.157 -0.6100 0.0274 0.0195 9884TIP3 H186226 1.598 6.390 9.071 -1.2800 -2.2952 0.6335 9884TIP3 H286227 1.571 6.451 9.207 -1.4702 -1.2919 0.1547 9885TIP3 OH286228 1.662 4.227 12.779 0.3970 0.2599 -0.7963 9885TIP3 H186229 1.666 4.322 12.768 1.5699 0.1632 -1.2796 9885TIP3 H286230 1.624 4.195 12.697 0.7083 0.2537 -0.9386 9886TIP3 OH286231 8.954 3.319 2.879 -0.0760 0.4428 0.1817 9886TIP3 H186232 9.001 3.266 2.943 2.3640 -0.4787 -2.1726 9886TIP3 H286233 8.981 3.409 2.897 -1.4949 0.5671 1.9985 9887TIP3 OH286234 8.852 9.327 8.973 0.3455 0.0306 -0.5002 9887TIP3 H186235 8.879 9.316 9.064 0.5120 0.7209 -0.4592 9887TIP3 H286236 8.845 9.422 8.961 -1.2929 -0.0939 -0.7294 9888TIP3 OH286237 0.743 9.429 9.919 0.3029 0.3386 -0.1029 9888TIP3 H186238 0.656 9.447 9.885 0.5076 0.8769 -0.3598 9888TIP3 H286239 0.728 9.401 10.009 -0.0795 1.4564 0.2063 9889TIP3 OH286240 0.880 2.815 10.362 0.6891 0.5918 -0.2573 9889TIP3 H186241 0.826 2.763 10.422 -1.3215 2.0288 -0.6903 9889TIP3 H286242 0.956 2.840 10.414 0.7896 -1.1718 0.5310 9890TIP3 OH286243 9.777 2.988 1.046 0.4939 -0.0374 0.2501 9890TIP3 H186244 9.733 3.008 1.128 0.6127 2.6291 -0.2349 9890TIP3 H286245 9.739 3.049 0.983 1.1582 -1.2834 -1.4463 9891TIP3 OH286246 7.865 4.462 0.853 0.2090 -0.0005 0.3853 9891TIP3 H186247 7.843 4.509 0.933 -0.6423 -0.3651 0.3740 9891TIP3 H286248 7.887 4.530 0.790 0.7366 0.2939 0.8805 9892TIP3 OH286249 7.322 7.212 9.765 -0.5053 0.7314 -0.4980 9892TIP3 H186250 7.300 7.150 9.835 0.2729 1.0815 0.0688 9892TIP3 H286251 7.362 7.286 9.810 1.3768 0.3287 -1.4130 9893TIP3 OH286252 10.859 2.092 11.546 -0.2004 -0.7499 -0.3973 9893TIP3 H186253 10.787 2.055 11.597 0.9674 -1.8597 0.5114 9893TIP3 H286254 10.870 2.031 11.472 -0.1259 -0.6333 -0.4831 9894TIP3 OH286255 8.772 0.440 12.462 0.8776 -0.2215 0.6756 9894TIP3 H186256 8.700 0.484 12.416 1.1836 -0.2476 0.1666 9894TIP3 H286257 8.850 0.462 12.410 1.0565 -1.2313 0.5045 9895TIP3 OH286258 8.638 4.273 11.305 0.7292 0.3605 0.3516 9895TIP3 H186259 8.655 4.326 11.383 2.3096 0.4766 -0.0547 9895TIP3 H286260 8.570 4.211 11.334 0.6124 1.0018 1.5371 9896TIP3 OH286261 10.837 1.650 11.280 -0.1472 -0.0076 0.0594 9896TIP3 H186262 10.885 1.568 11.290 -0.7873 -0.6346 -1.6124 9896TIP3 H286263 10.789 1.640 11.198 -2.2463 1.0435 1.0888 9897TIP3 OH286264 3.191 3.949 12.482 0.3362 -0.1467 -0.6084 9897TIP3 H186265 3.131 3.887 12.441 -0.4447 1.7167 -2.4966 9897TIP3 H286266 3.140 4.030 12.487 1.4737 0.5009 1.2991 9898TIP3 OH286267 2.306 0.853 12.489 0.3580 0.8552 -0.5441 9898TIP3 H186268 2.314 0.831 12.396 1.7418 -0.0486 -0.2285 9898TIP3 H286269 2.292 0.769 12.533 0.6028 1.1746 0.1579 9899TIP3 OH286270 11.366 9.512 11.073 -0.2975 0.0657 -0.0975 9899TIP3 H186271 11.305 9.539 11.004 0.1032 -2.6869 -1.6810 9899TIP3 H286272 11.453 9.525 11.033 -0.0561 -1.4464 -0.1293 9900TIP3 OH286273 4.058 1.192 9.992 0.2440 0.3030 0.4774 9900TIP3 H186274 3.996 1.220 9.925 -1.4978 -1.9902 0.9870 9900TIP3 H286275 4.110 1.124 9.950 0.4956 0.2422 0.8788 9901TIP3 OH286276 9.841 7.030 1.960 0.2557 -0.4369 -0.5158 9901TIP3 H186277 9.821 7.018 1.867 -1.2974 0.5355 -0.3371 9901TIP3 H286278 9.777 6.975 2.005 0.0788 0.1824 0.0057 9902TIP3 OH286279 4.838 3.098 9.734 -0.0739 -0.5773 -0.2988 9902TIP3 H186280 4.853 3.004 9.720 -0.0011 -0.4854 -0.8592 9902TIP3 H286281 4.838 3.136 9.646 0.3623 0.0212 -0.0483 9903TIP3 OH286282 1.035 11.152 4.657 -0.0496 0.4784 -0.0820 9903TIP3 H186283 1.076 11.158 4.571 2.4495 -1.5397 0.8448 9903TIP3 H286284 1.080 11.217 4.710 -0.7802 0.9163 0.0152 9904TIP3 OH286285 3.396 3.144 9.415 -0.4249 0.0987 0.0424 9904TIP3 H186286 3.387 3.237 9.391 -1.0428 0.1385 0.4066 9904TIP3 H286287 3.403 3.099 9.331 -2.0232 0.2942 -0.2291 9905TIP3 OH286288 11.121 0.652 11.352 0.5408 -0.0531 -0.2685 9905TIP3 H186289 11.158 0.665 11.439 -0.1322 -0.5762 0.1099 9905TIP3 H286290 11.101 0.558 11.348 1.4746 -0.2191 -1.3651 9906TIP3 OH286291 4.214 8.811 12.135 0.0561 0.0364 0.0168 9906TIP3 H186292 4.139 8.863 12.164 0.9024 1.1788 0.2171 9906TIP3 H286293 4.288 8.871 12.142 0.7823 -0.6518 -1.5006 9907TIP3 OH286294 0.106 3.342 10.224 0.4741 -0.2513 0.2156 9907TIP3 H186295 0.074 3.291 10.150 2.3605 -1.4191 0.1534 9907TIP3 H286296 0.109 3.279 10.297 -0.9171 0.7675 1.2211 9908TIP3 OH286297 7.192 5.086 8.842 -0.5684 -0.5572 0.2515 9908TIP3 H186298 7.153 5.000 8.826 -0.0992 -0.6445 -0.5002 9908TIP3 H286299 7.219 5.116 8.755 1.0169 -0.5055 0.7348 9909TIP3 OH286300 10.900 7.353 11.549 -0.7833 -0.2416 0.7175 9909TIP3 H186301 10.879 7.343 11.456 2.4682 -0.6109 -0.1128 9909TIP3 H286302 10.907 7.447 11.562 -1.6391 -0.1695 0.7289 9910TIP3 OH286303 9.566 2.901 8.489 0.4020 0.2190 -0.0014 9910TIP3 H186304 9.640 2.909 8.429 0.4407 -1.8106 -0.2883 9910TIP3 H286305 9.493 2.943 8.443 1.2943 2.1229 0.2313 9911TIP3 OH286306 2.528 8.721 11.776 0.3953 -0.4064 0.1539 9911TIP3 H186307 2.442 8.681 11.789 0.4702 -0.4622 0.4945 9911TIP3 H286308 2.532 8.792 11.841 1.1194 -1.2424 1.0696 9912TIP3 OH286309 11.077 4.085 11.105 0.7251 0.4779 -0.1667 9912TIP3 H186310 11.038 3.998 11.112 3.7125 -0.8957 1.3527 9912TIP3 H286311 11.061 4.111 11.014 -1.2806 -1.0855 -0.3378 9913TIP3 OH286312 5.693 5.909 3.707 -0.1078 0.6058 0.5626 9913TIP3 H186313 5.731 5.965 3.640 0.0662 0.6112 0.6636 9913TIP3 H286314 5.609 5.881 3.671 -0.5856 1.6067 0.8698 9914TIP3 OH286315 6.049 7.456 12.895 0.5579 -0.2829 0.1123 9914TIP3 H186316 6.118 7.523 12.891 -0.2977 0.5770 -0.9788 9914TIP3 H286317 5.968 7.505 12.880 -0.2000 -1.4255 0.3829 9915TIP3 OH286318 3.242 1.646 11.919 -0.0671 -0.3266 -0.3826 9915TIP3 H186319 3.236 1.730 11.874 1.2839 -0.0518 -0.0780 9915TIP3 H286320 3.308 1.659 11.986 -2.7352 -0.4064 2.4924 9916TIP3 OH286321 3.361 0.863 13.563 -0.1061 0.4146 0.2222 9916TIP3 H186322 3.426 0.934 13.566 0.8164 -0.1559 -2.6070 9916TIP3 H286323 3.403 0.790 13.610 1.3109 0.1335 -1.3538 9917TIP3 OH286324 1.439 3.931 9.768 0.2300 0.3859 -1.1436 9917TIP3 H186325 1.490 3.913 9.690 0.3543 -1.6892 -0.6544 9917TIP3 H286326 1.501 3.923 9.840 -0.1855 0.7910 -0.7295 9918TIP3 OH286327 1.577 8.521 10.039 0.4564 -0.4268 0.4701 9918TIP3 H186328 1.649 8.486 9.985 -0.5132 -0.2539 -1.0021 9918TIP3 H286329 1.596 8.614 10.046 -0.3921 -0.0973 -1.2264 9919TIP3 OH286330 2.012 11.130 0.903 0.1567 0.2047 -0.7798 9919TIP3 H186331 1.967 11.055 0.864 -1.3442 0.0424 1.1461 9919TIP3 H286332 1.943 11.196 0.914 0.6247 0.4537 0.9989 9920TIP3 OH286333 2.895 11.187 9.528 0.5649 0.2631 0.3754 9920TIP3 H186334 2.848 11.253 9.579 1.6143 0.8367 0.6234 9920TIP3 H286335 2.987 11.198 9.552 0.8188 -0.9935 0.0794 9921TIP3 OH286336 7.839 6.781 10.268 0.1376 0.0523 -0.4445 9921TIP3 H186337 7.871 6.722 10.199 0.2019 -2.1883 1.3764 9921TIP3 H286338 7.843 6.728 10.348 -2.2053 1.7617 0.9059 9922TIP3 OH286339 8.766 2.924 0.828 -0.1113 0.1648 0.5127 9922TIP3 H186340 8.699 2.992 0.839 -0.6152 -0.2433 0.0093 9922TIP3 H286341 8.796 2.906 0.917 -1.3590 -0.3335 0.8571 9923TIP3 OH286342 11.532 1.664 9.766 0.0957 -0.6018 0.0212 9923TIP3 H186343 11.507 1.653 9.674 2.3285 1.0945 -0.8694 9923TIP3 H286344 11.622 1.632 9.771 0.0511 -0.5545 1.5872 9924TIP3 OH286345 0.206 5.989 10.718 -0.3300 0.0978 0.3140 9924TIP3 H186346 0.275 5.923 10.715 0.5775 0.9873 0.8334 9924TIP3 H286347 0.170 5.990 10.630 -1.9255 -2.6588 0.8531 9925TIP3 OH286348 0.357 6.443 10.602 -0.5836 -0.3500 -0.1571 9925TIP3 H186349 0.275 6.398 10.583 -0.4821 -0.9591 0.7712 9925TIP3 H286350 0.406 6.440 10.520 -0.7464 -1.6234 -0.2354 9926TIP3 OH286351 0.115 1.982 12.525 -0.1278 0.4242 -0.3587 9926TIP3 H186352 0.104 1.924 12.600 1.0092 0.9436 0.2406 9926TIP3 H286353 0.037 1.967 12.471 -0.8213 -0.1884 0.7669 9927TIP3 OH286354 0.168 4.880 10.434 0.3984 0.1099 0.1114 9927TIP3 H186355 0.185 4.823 10.510 -0.8807 -0.3299 0.0839 9927TIP3 H286356 0.102 4.942 10.465 -0.0589 -0.0060 -0.6090 9928TIP3 OH286357 4.177 0.777 8.417 0.0909 0.2377 0.2933 9928TIP3 H186358 4.257 0.798 8.465 -0.7491 0.9341 1.4614 9928TIP3 H286359 4.141 0.701 8.461 0.9348 -1.1464 -1.2908 9929TIP3 OH286360 10.014 7.449 10.768 0.5613 -0.3970 0.6795 9929TIP3 H186361 10.093 7.487 10.728 0.2899 -0.5113 0.0181 9929TIP3 H286362 10.026 7.355 10.759 0.6513 -0.4363 1.1809 9930TIP3 OH286363 6.121 6.784 12.904 -0.0424 0.3836 -0.0828 9930TIP3 H186364 6.056 6.793 12.973 0.7026 2.1626 0.4605 9930TIP3 H286365 6.159 6.698 12.917 -2.7104 -1.0218 -0.8518 9931TIP3 OH286366 0.369 9.477 0.765 0.1243 0.2854 0.1970 9931TIP3 H186367 0.363 9.392 0.809 3.0023 0.2005 0.5856 9931TIP3 H286368 0.311 9.534 0.815 -1.0075 -1.1485 0.5935 9932TIP3 OH286369 5.873 1.755 10.414 -0.5556 -0.5328 -0.1654 9932TIP3 H186370 5.856 1.733 10.323 0.4140 -1.8814 -0.0648 9932TIP3 H286371 5.968 1.767 10.418 -0.6458 -0.0012 0.5733 9933TIP3 OH286372 3.008 8.649 1.212 -0.0448 0.1333 0.0937 9933TIP3 H186373 2.962 8.640 1.296 1.4772 -1.2295 0.8351 9933TIP3 H286374 3.001 8.742 1.191 0.4672 0.7317 2.2974 9934TIP3 OH286375 8.304 11.444 13.491 0.3842 0.4946 0.4995 9934TIP3 H186376 8.367 11.418 13.425 -1.6297 0.7534 -1.6646 9934TIP3 H286377 8.351 11.506 13.547 2.1883 0.2135 -0.6309 9935TIP3 OH286378 9.990 8.712 10.889 -0.1976 -0.0887 -0.2446 9935TIP3 H186379 9.948 8.666 10.962 -0.8933 -0.2327 -0.7277 9935TIP3 H286380 10.077 8.735 10.922 -0.2143 -0.8462 0.3526 9936TIP3 OH286381 2.012 0.173 12.605 -0.2029 -0.0988 0.2045 9936TIP3 H186382 1.953 0.239 12.570 -0.1790 0.1949 0.7007 9936TIP3 H286383 2.099 0.215 12.604 -0.0961 -0.3271 -0.0110 9937TIP3 OH286384 1.367 11.448 10.480 -0.0481 -0.1977 -0.4967 9937TIP3 H186385 1.444 11.491 10.442 -0.1071 -0.6006 -1.0788 9937TIP3 H286386 1.383 11.450 10.574 0.4352 0.1791 -0.5810 9938TIP3 OH286387 3.615 11.428 1.153 0.1765 0.5415 0.2806 9938TIP3 H186388 3.575 11.409 1.068 -1.9758 1.6850 0.9883 9938TIP3 H286389 3.549 11.477 1.201 1.1987 -0.3502 2.7762 9939TIP3 OH286390 1.502 6.351 8.936 -0.1722 -0.0216 0.1190 9939TIP3 H186391 1.542 6.423 8.888 -1.3263 1.2496 0.9760 9939TIP3 H286392 1.448 6.306 8.871 2.1032 -1.4212 -0.9097 9940TIP3 OH286393 6.819 2.753 9.251 -0.2631 -0.0441 0.2315 9940TIP3 H186394 6.764 2.787 9.322 1.4140 0.3234 1.4051 9940TIP3 H286395 6.823 2.825 9.187 -0.2761 0.3270 0.6451 9941TIP3 OH286396 3.551 10.834 11.532 0.2519 0.4047 0.8867 9941TIP3 H186397 3.494 10.757 11.544 1.1024 -0.0196 2.4413 9941TIP3 H286398 3.511 10.902 11.586 0.1326 0.7205 0.4082 9942TIP3 OH286399 2.744 4.745 13.502 0.3439 0.0781 0.7297 9942TIP3 H186400 2.689 4.785 13.569 -0.8993 0.1096 -0.2613 9942TIP3 H286401 2.731 4.650 13.513 -1.5239 0.1028 -0.7204 9943TIP3 OH286402 6.661 8.273 13.149 -0.2677 0.2435 -0.3122 9943TIP3 H186403 6.679 8.289 13.242 -2.1507 2.2433 -0.1990 9943TIP3 H286404 6.572 8.237 13.148 0.1383 -0.8152 -1.3172 9944TIP3 OH286405 7.703 6.537 1.909 -0.0685 -0.4584 -0.5926 9944TIP3 H186406 7.789 6.500 1.889 -0.7245 -1.0147 -2.6572 9944TIP3 H286407 7.655 6.533 1.826 -1.3395 1.9491 -0.0712 9945TIP3 OH286408 1.193 6.496 10.713 0.1423 0.6888 -0.5490 9945TIP3 H186409 1.282 6.466 10.696 0.9081 2.1565 0.7140 9945TIP3 H286410 1.195 6.532 10.801 -2.3220 -1.5407 0.5904 9946TIP3 OH286411 11.418 11.126 10.108 -0.2839 1.1714 0.2404 9946TIP3 H186412 11.475 11.164 10.041 -0.1588 0.3345 -0.1336 9946TIP3 H286413 11.444 11.035 10.114 0.8183 1.5790 2.6177 9947TIP3 OH286414 0.864 7.758 12.159 0.1681 -0.3549 0.4025 9947TIP3 H186415 0.796 7.706 12.201 -1.1159 0.0825 -1.0534 9947TIP3 H286416 0.829 7.847 12.157 1.0913 0.0187 0.2584 9948TIP3 OH286417 3.064 9.930 8.838 0.3178 -0.0545 0.1577 9948TIP3 H186418 3.092 9.850 8.883 0.7953 0.1266 0.1884 9948TIP3 H286419 3.101 9.922 8.750 1.3689 0.6679 0.5120 9949TIP3 OH286420 8.453 3.519 9.089 0.2457 -0.4278 -0.3275 9949TIP3 H186421 8.367 3.478 9.090 0.6991 -1.5065 -1.7577 9949TIP3 H286422 8.443 3.596 9.033 -0.2118 0.5485 1.0420 9950TIP3 OH286423 5.472 5.125 8.746 0.1722 -0.1127 0.1909 9950TIP3 H186424 5.465 5.220 8.736 -0.0234 -0.1851 -0.3459 9950TIP3 H286425 5.452 5.090 8.660 1.1298 -0.6033 0.1581 9951TIP3 OH286426 4.071 11.453 9.999 -0.0561 0.1720 -0.6694 9951TIP3 H186427 4.130 11.523 10.026 -0.6095 0.2412 0.4556 9951TIP3 H286428 4.126 11.375 9.995 0.2138 0.3225 -0.0855 9952TIP3 OH286429 1.950 2.789 12.581 0.7211 -0.1088 0.2141 9952TIP3 H186430 1.889 2.738 12.634 -1.1700 0.4008 -1.3832 9952TIP3 H286431 1.897 2.858 12.542 2.2686 0.2266 -1.4337 9953TIP3 OH286432 5.083 10.341 3.151 0.1005 0.3580 -0.1276 9953TIP3 H186433 5.042 10.305 3.073 -3.2671 -1.2450 2.1406 9953TIP3 H286434 5.024 10.412 3.179 1.6399 1.4224 0.6063 9954TIP3 OH286435 4.172 0.515 11.427 0.3218 -0.1017 -0.3116 9954TIP3 H186436 4.235 0.476 11.367 -0.1709 -1.1536 -0.1850 9954TIP3 H286437 4.196 0.607 11.432 0.6499 -0.0882 -1.7633 9955TIP3 OH286438 3.908 0.829 11.302 -0.0986 0.0218 0.2913 9955TIP3 H186439 3.946 0.884 11.233 -1.6728 1.5864 0.6166 9955TIP3 H286440 3.855 0.764 11.255 -0.4490 0.5140 0.0074 9956TIP3 OH286441 5.551 0.107 3.921 -0.2594 -0.0190 0.4917 9956TIP3 H186442 5.615 0.165 3.880 0.5244 0.1915 1.9349 9956TIP3 H286443 5.486 0.165 3.959 0.0212 -0.1007 1.1206 9957TIP3 OH286444 10.461 2.380 0.724 -0.1391 -0.2701 -0.1779 9957TIP3 H186445 10.508 2.328 0.790 -0.5463 -0.1986 0.1754 9957TIP3 H286446 10.468 2.329 0.644 -0.0854 -0.6166 0.0447 9958TIP3 OH286447 0.562 10.510 10.479 0.2208 0.1164 0.2498 9958TIP3 H186448 0.606 10.424 10.478 -2.0416 -1.1099 -0.9558 9958TIP3 H286449 0.497 10.504 10.409 -1.2789 2.1482 1.3927 9959TIP3 OH286450 1.002 2.202 9.970 -0.3370 -0.1336 0.2611 9959TIP3 H186451 1.066 2.178 10.037 -1.1085 0.4881 1.2562 9959TIP3 H286452 0.926 2.147 9.989 -1.0945 1.0699 0.8440 9960TIP3 OH286453 0.929 9.211 9.853 0.0602 0.0879 -0.3583 9960TIP3 H186454 0.839 9.235 9.829 0.6029 -0.8925 -3.8666 9960TIP3 H286455 0.977 9.293 9.852 -0.6720 0.5873 1.3005 9961TIP3 OH286456 4.309 6.238 12.267 -0.0679 0.0153 -0.4041 9961TIP3 H186457 4.239 6.187 12.225 0.7610 -0.3279 -1.4190 9961TIP3 H286458 4.263 6.305 12.318 -1.1270 0.2724 -1.6411 9962TIP3 OH286459 7.570 0.270 11.934 0.3022 0.1452 0.1601 9962TIP3 H186460 7.641 0.257 11.871 -0.1359 0.5338 -0.4233 9962TIP3 H286461 7.591 0.354 11.976 1.1338 -0.5878 1.2706 9963TIP3 OH286462 3.594 6.838 3.559 -0.7647 0.2222 -0.6752 9963TIP3 H186463 3.543 6.841 3.478 -2.7347 -0.9120 0.4370 9963TIP3 H286464 3.606 6.930 3.583 1.0740 0.6598 -2.8917 9964TIP3 OH286465 5.040 1.459 9.872 0.0796 -0.0372 0.3405 9964TIP3 H186466 5.117 1.483 9.924 3.2469 -2.5257 -2.6818 9964TIP3 H286467 5.037 1.525 9.803 -0.2857 -0.1609 0.2411 9965TIP3 OH286468 2.540 8.464 11.377 0.4608 -0.5172 0.2628 9965TIP3 H186469 2.610 8.420 11.331 -0.6118 -1.7416 -0.2649 9965TIP3 H286470 2.577 8.487 11.462 2.2983 1.2754 -0.9310 9966TIP3 OH286471 1.019 0.333 0.660 -0.3287 0.2420 0.5683 9966TIP3 H186472 0.948 0.339 0.596 -0.3207 0.0163 0.5380 9966TIP3 H286473 1.088 0.285 0.615 0.0466 0.9228 0.4165 9967TIP3 OH286474 11.254 3.698 9.039 0.3692 -0.2668 0.0146 9967TIP3 H186475 11.330 3.640 9.046 0.0558 -0.8516 -1.1067 9967TIP3 H286476 11.199 3.656 8.972 -0.6608 0.4538 0.3973 9968TIP3 OH286477 6.201 4.692 10.628 -0.3547 0.2840 -0.0848 9968TIP3 H186478 6.219 4.604 10.595 -0.6308 0.4958 -0.8198 9968TIP3 H286479 6.107 4.691 10.648 -0.0832 -0.0087 1.2256 9969TIP3 OH286480 0.555 3.876 11.476 -0.1957 -0.1766 -0.7565 9969TIP3 H186481 0.521 3.867 11.388 -1.0604 0.7515 -0.5339 9969TIP3 H286482 0.494 3.826 11.531 -0.8608 0.9602 -0.4369 9970TIP3 OH286483 2.411 5.161 1.069 -0.2577 -0.0554 0.0008 9970TIP3 H186484 2.490 5.213 1.085 0.5780 -1.1757 -0.3752 9970TIP3 H286485 2.428 5.077 1.111 -0.5820 -0.8652 -1.4100 9971TIP3 OH286486 9.260 8.165 12.706 -0.6978 0.2734 -0.0285 9971TIP3 H186487 9.236 8.193 12.795 1.9279 0.7153 0.6368 9971TIP3 H286488 9.324 8.095 12.719 -1.9543 -1.2646 -1.6504 9972TIP3 OH286489 1.070 0.370 9.994 0.5008 -0.3522 0.0404 9972TIP3 H186490 1.038 0.362 9.904 -2.6246 0.3491 0.9714 9972TIP3 H286491 1.115 0.454 9.997 -1.2277 0.6388 -0.4405 9973TIP3 OH286492 5.162 4.157 1.127 0.1530 -0.6562 0.8147 9973TIP3 H186493 5.231 4.223 1.130 -0.1037 -0.2621 -1.1405 9973TIP3 H286494 5.126 4.164 1.039 -1.3581 -1.9127 1.3024 9974TIP3 OH286495 11.367 1.635 10.373 -0.2630 -0.1610 0.2268 9974TIP3 H186496 11.433 1.607 10.436 0.8213 -0.4241 -1.0004 9974TIP3 H286497 11.291 1.580 10.393 0.5549 -1.2663 0.3676 9975TIP3 OH286498 5.001 7.117 3.718 -0.2228 -0.1523 -0.2171 9975TIP3 H186499 5.028 7.203 3.751 -0.0457 0.0919 -0.9653 9975TIP3 H286500 4.981 7.066 3.796 -2.2457 1.1738 0.1924 9976TIP3 OH286501 9.604 6.023 2.643 0.1640 0.3687 -0.0375 9976TIP3 H186502 9.685 6.041 2.596 0.4651 -0.2689 0.2232 9976TIP3 H286503 9.629 6.022 2.735 -0.4971 1.9908 0.1848 9977TIP3 OH286504 7.003 1.114 10.924 0.2697 0.2034 -0.8017 9977TIP3 H186505 7.052 1.134 11.003 -1.1079 -3.2206 1.1526 9977TIP3 H286506 6.932 1.179 10.922 1.1684 1.2393 -0.0845 9978TIP3 OH286507 1.120 2.452 11.298 -0.4146 -0.2384 0.3495 9978TIP3 H186508 1.028 2.430 11.283 0.0128 -1.3946 -0.7053 9978TIP3 H286509 1.125 2.546 11.279 -0.8798 -0.6598 -2.2719 9979TIP3 OH286510 6.351 5.026 0.824 -0.0781 0.1074 -0.4686 9979TIP3 H186511 6.446 5.024 0.830 -0.0706 0.5471 -0.4277 9979TIP3 H286512 6.330 4.969 0.750 0.2449 0.4005 -0.7883 9980TIP3 OH286513 3.934 6.609 9.178 -0.0599 -0.5887 -0.9879 9980TIP3 H186514 3.842 6.623 9.155 0.0523 1.1855 -0.5140 9980TIP3 H286515 3.972 6.697 9.177 1.3766 -1.1694 -0.0947 9981TIP3 OH286516 1.852 11.328 9.594 -0.1438 -0.0493 0.1383 9981TIP3 H186517 1.762 11.347 9.566 -0.1879 1.7186 1.3066 9981TIP3 H286518 1.849 11.335 9.689 1.1985 -0.1091 0.2050 9982TIP3 OH286519 1.965 0.428 1.070 0.1583 -0.6259 -0.1904 9982TIP3 H186520 1.931 0.517 1.062 -0.9537 -0.9339 0.7187 9982TIP3 H286521 2.037 0.423 1.007 -0.1707 0.7137 -0.7015 9983TIP3 OH286522 11.581 3.381 11.208 0.0829 0.1809 -0.4977 9983TIP3 H186523 11.534 3.463 11.192 -3.1298 -1.5664 -0.8580 9983TIP3 H286524 11.625 3.395 11.292 -1.5094 1.8476 0.1357 9984TIP3 OH286525 7.594 5.750 1.242 -0.2166 -0.1703 0.1039 9984TIP3 H186526 7.686 5.754 1.215 -0.3707 -0.2074 -0.4500 9984TIP3 H286527 7.569 5.842 1.253 -0.5237 -0.0752 -1.2280 9985TIP3 OH286528 3.826 3.389 1.227 0.6608 -0.1528 -0.0123 9985TIP3 H186529 3.839 3.372 1.134 -0.7462 0.4643 -0.3376 9985TIP3 H286530 3.841 3.305 1.270 -0.3185 -0.8332 -0.9752 9986TIP3 OH286531 7.624 11.273 9.327 0.2961 0.1111 -0.2324 9986TIP3 H186532 7.707 11.259 9.374 1.1973 0.8950 -1.5085 9986TIP3 H286533 7.589 11.354 9.364 0.2488 -0.0636 0.1073 9987TIP3 OH286534 10.445 1.616 9.692 -0.1892 -0.4411 -0.2020 9987TIP3 H186535 10.534 1.582 9.701 -0.4024 -0.5909 1.8005 9987TIP3 H286536 10.452 1.708 9.718 -0.6352 -0.4964 0.1326 9988TIP3 OH286537 11.440 7.136 0.592 -0.2155 -0.4490 -0.1904 9988TIP3 H186538 11.361 7.145 0.645 -1.0599 -1.3491 -1.2356 9988TIP3 H286539 11.411 7.158 0.503 1.5578 2.7922 -0.0972 9989TIP3 OH286540 2.615 2.214 11.072 -0.2057 -0.3431 -0.0953 9989TIP3 H186541 2.567 2.172 11.144 0.8792 -0.2556 0.7004 9989TIP3 H286542 2.706 2.218 11.103 0.3435 -0.5749 -1.5923 9990TIP3 OH286543 1.623 7.159 13.557 0.4393 -0.2028 -0.1365 9990TIP3 H186544 1.638 7.075 13.515 -1.5517 0.0461 -1.5118 9990TIP3 H286545 1.542 7.148 13.607 0.8995 0.5252 0.8258 9991TIP3 OH286546 1.581 0.490 0.629 0.4675 -0.6752 -0.1926 9991TIP3 H186547 1.585 0.575 0.674 1.6692 -1.7334 1.8563 9991TIP3 H286548 1.508 0.445 0.672 -0.2358 -0.6861 -1.3494 9992TIP3 OH286549 5.743 7.614 9.908 0.1570 0.1116 -0.2217 9992TIP3 H186550 5.687 7.690 9.892 0.8332 0.3421 -1.6523 9992TIP3 H286551 5.831 7.645 9.888 0.8415 -0.2820 1.8572 9993TIP3 OH286552 4.293 11.327 1.248 0.4685 0.2467 -0.0277 9993TIP3 H186553 4.345 11.247 1.255 0.6054 0.1465 -1.8393 9993TIP3 H286554 4.258 11.340 1.336 1.7924 -0.8776 0.7110 9994TIP3 OH286555 8.630 4.243 11.936 -0.1682 -0.0930 0.0424 9994TIP3 H186556 8.647 4.299 11.860 -0.2382 -2.0688 -1.5308 9994TIP3 H286557 8.543 4.270 11.966 0.1103 1.1245 -0.1749 9995TIP3 OH286558 6.658 0.088 10.513 0.2369 -0.5336 0.0433 9995TIP3 H186559 6.716 0.050 10.446 0.1173 0.5266 -0.6804 9995TIP3 H286560 6.570 0.063 10.484 0.1130 0.7841 -0.7829 9996TIP3 OH286561 9.316 9.386 12.184 -1.0250 -0.2617 0.2483 9996TIP3 H186562 9.408 9.378 12.208 -0.9582 3.0651 1.5898 9996TIP3 H286563 9.311 9.352 12.095 2.2086 2.3502 -1.1267 9997TIP3 OH286564 9.145 8.394 9.605 0.0853 -0.4315 0.5444 9997TIP3 H186565 9.147 8.299 9.615 1.9155 -0.2111 3.5701 9997TIP3 H286566 9.224 8.415 9.556 -0.6680 -0.4494 -0.7313 9998TIP3 OH286567 0.409 2.245 11.587 0.0208 0.8015 0.1744 9998TIP3 H186568 0.461 2.295 11.524 0.6730 0.1755 0.1865 9998TIP3 H286569 0.472 2.184 11.626 -1.1121 -1.5432 -1.4024 9999TIP3 OH286570 9.017 1.934 2.748 -0.2467 0.1402 0.5814 9999TIP3 H186571 8.944 1.983 2.787 -0.1704 0.1907 0.6622 9999TIP3 H286572 9.053 1.883 2.821 -1.5046 -1.5006 0.0939 10000TIP3 OH286573 0.894 1.536 0.714 -0.6597 1.0066 0.1369 10000TIP3 H186574 0.921 1.625 0.695 -0.1056 0.8839 0.3350 10000TIP3 H286575 0.825 1.518 0.650 0.4542 0.9607 -1.1020 10001TIP3 OH286576 9.359 1.476 9.931 -0.3555 -0.1796 0.2836 10001TIP3 H186577 9.336 1.395 9.886 -0.5482 -1.0256 1.8490 10001TIP3 H286578 9.447 1.497 9.899 -0.8681 -0.1937 -1.2097 10002TIP3 OH286579 10.261 7.538 8.467 0.4620 -0.0444 -0.1881 10002TIP3 H186580 10.314 7.610 8.504 0.4006 1.5464 -2.9539 10002TIP3 H286581 10.179 7.580 8.441 -0.1664 -1.4479 -0.5373 10003TIP3 OH286582 2.591 10.942 12.107 -0.4651 0.0682 0.2023 10003TIP3 H186583 2.515 10.887 12.088 0.8359 -2.1819 1.1507 10003TIP3 H286584 2.639 10.945 12.024 -0.4397 -0.4315 0.1953 10004TIP3 OH286585 1.199 1.067 10.822 0.3700 -0.3514 -0.1426 10004TIP3 H186586 1.118 1.037 10.780 -0.0081 -0.0501 0.3579 10004TIP3 H286587 1.207 1.013 10.900 -0.2015 0.6596 0.6496 10005TIP3 OH286588 2.235 6.975 1.008 0.2664 -0.3070 0.0807 10005TIP3 H186589 2.328 6.986 1.030 0.1619 1.7361 -0.3124 10005TIP3 H286590 2.195 6.940 1.087 1.0557 0.5168 0.8585 10006TIP3 OH286591 11.462 8.937 10.098 -0.1936 1.1610 -0.0047 10006TIP3 H186592 11.555 8.935 10.079 -0.4653 1.9591 -1.6211 10006TIP3 H286593 11.424 8.869 10.043 -0.2405 -1.8497 3.3673 10007TIP3 OH286594 0.424 1.849 0.337 0.1032 0.7988 0.3632 10007TIP3 H186595 0.351 1.897 0.299 0.1954 0.2976 -0.4995 10007TIP3 H286596 0.439 1.889 0.422 -0.5223 1.5647 0.1209 10008TIP3 OH286597 1.541 2.504 11.109 -0.7272 0.7717 -0.9947 10008TIP3 H186598 1.568 2.516 11.018 -1.5487 -0.6519 -1.4602 10008TIP3 H286599 1.474 2.571 11.123 -0.1572 1.4005 -1.2396 10009TIP3 OH286600 9.438 2.515 9.143 -0.3204 0.2608 -0.1058 10009TIP3 H186601 9.359 2.470 9.174 0.5694 -1.9016 -0.7986 10009TIP3 H286602 9.451 2.586 9.206 -1.4305 -0.8715 1.4801 10010TIP3 OH286603 4.043 2.397 0.414 -0.1979 -0.7192 -0.4164 10010TIP3 H186604 4.032 2.382 0.508 0.5691 -0.9847 -0.3681 10010TIP3 H286605 3.956 2.381 0.378 -0.7015 0.1749 0.3448 10011TIP3 OH286606 5.467 1.336 10.632 0.2685 -0.1295 0.4542 10011TIP3 H186607 5.502 1.420 10.602 0.3343 0.0281 0.9598 10011TIP3 H286608 5.380 1.331 10.593 1.1694 -0.9662 -1.6157 10012TIP3 OH286609 2.477 4.991 9.227 0.1239 0.5640 -0.6852 10012TIP3 H186610 2.458 5.078 9.193 -0.9955 0.0714 -1.3946 10012TIP3 H286611 2.498 5.005 9.319 -1.5573 1.4489 -0.3861 10013TIP3 OH286612 2.869 3.070 8.832 0.2847 -0.5378 0.2230 10013TIP3 H186613 2.919 3.151 8.843 0.4749 -0.5107 -0.6969 10013TIP3 H286614 2.784 3.089 8.870 0.0363 0.4159 -0.7508 10014TIP3 OH286615 9.150 11.338 8.788 -1.0246 0.3428 0.6430 10014TIP3 H186616 9.132 11.309 8.699 0.9678 1.0717 -0.0609 10014TIP3 H286617 9.132 11.432 8.787 -0.7018 0.4090 0.9277 10015TIP3 OH286618 0.374 0.488 3.511 0.0952 -0.1175 0.0290 10015TIP3 H186619 0.286 0.498 3.476 -0.8622 0.2467 2.3525 10015TIP3 H286620 0.419 0.431 3.449 -1.0871 1.3531 -2.2858 10016TIP3 OH286621 11.495 2.685 0.293 -0.1935 -0.1960 0.3863 10016TIP3 H186622 11.466 2.773 0.318 -0.0798 0.4861 -1.6644 10016TIP3 H286623 11.521 2.644 0.375 -0.7248 1.5101 1.4612 10017TIP3 OH286624 10.413 2.516 9.366 -0.5236 -0.1653 -0.1506 10017TIP3 H186625 10.426 2.512 9.271 1.6478 0.7811 0.0359 10017TIP3 H286626 10.413 2.425 9.395 1.5390 -0.4290 -0.8039 10018TIP3 OH286627 0.332 10.651 9.581 0.3788 -0.3686 -0.2102 10018TIP3 H186628 0.364 10.683 9.665 1.1264 -0.1385 -0.5776 10018TIP3 H286629 0.251 10.604 9.603 0.4726 -0.1649 0.6102 10019TIP3 OH286630 0.609 1.490 10.358 -0.4512 0.2120 -0.2531 10019TIP3 H186631 0.525 1.509 10.317 -2.2729 0.5831 3.2314 10019TIP3 H286632 0.599 1.402 10.394 0.5251 0.3676 0.4301 10020TIP3 OH286633 9.865 1.349 12.355 -0.1207 -0.0124 0.3801 10020TIP3 H186634 9.780 1.391 12.347 -0.8884 -0.9940 2.5871 10020TIP3 H286635 9.897 1.374 12.442 1.7273 0.0915 -0.2730 10021TIP3 OH286636 1.474 7.396 12.222 -0.4253 -0.0127 -0.1037 10021TIP3 H186637 1.409 7.325 12.218 0.3117 -0.6979 -0.2135 10021TIP3 H286638 1.555 7.356 12.191 0.1852 0.6834 0.5530 10022TIP3 OH286639 3.238 1.985 2.353 -0.1415 -0.8719 0.3595 10022TIP3 H186640 3.211 1.998 2.262 -0.0855 0.3296 0.4995 10022TIP3 H286641 3.183 1.913 2.384 -1.5672 -0.0088 -0.0564 10023TIP3 OH286642 1.421 5.703 13.006 0.6699 0.8120 -0.3309 10023TIP3 H186643 1.443 5.689 12.914 -0.7183 1.5423 -0.8211 10023TIP3 H286644 1.327 5.721 13.005 0.9558 2.7485 0.9925 10024TIP3 OH286645 2.215 2.381 10.341 0.4024 0.6107 -1.0147 10024TIP3 H186646 2.178 2.333 10.266 0.4262 1.8091 -1.8277 10024TIP3 H286647 2.297 2.336 10.359 -1.2874 -2.0997 0.8062 10025TIP3 OH286648 2.588 10.385 1.805 -0.0292 -0.0673 0.3486 10025TIP3 H186649 2.601 10.290 1.805 -0.2943 -0.1080 0.0523 10025TIP3 H286650 2.527 10.401 1.877 -1.7444 -0.3946 -0.9557 10026TIP3 OH286651 10.693 10.871 0.623 0.1810 0.0858 0.1480 10026TIP3 H186652 10.747 10.793 0.611 -0.9366 -0.5819 -0.7174 10026TIP3 H286653 10.739 10.940 0.575 -0.0090 -0.6074 -1.0606 10027TIP3 OH286654 9.353 6.272 10.585 -0.0823 0.8890 -0.0119 10027TIP3 H186655 9.287 6.265 10.515 -0.6987 1.9455 0.4422 10027TIP3 H286656 9.382 6.182 10.599 -1.2980 0.4162 -0.3533 10028TIP3 OH286657 3.977 4.148 10.300 0.7788 0.2612 -0.1248 10028TIP3 H186658 3.916 4.190 10.239 -1.3905 -2.0782 0.3054 10028TIP3 H286659 3.974 4.202 10.379 -1.8143 -0.4617 0.3597 10029TIP3 OH286660 6.079 2.605 2.184 0.7154 0.7939 0.1513 10029TIP3 H186661 6.019 2.679 2.187 -1.3251 -0.7930 0.7311 10029TIP3 H286662 6.081 2.579 2.092 1.4543 1.5474 -0.0575 10030TIP3 OH286663 3.919 11.036 11.667 -0.0789 0.1889 0.2595 10030TIP3 H186664 3.872 11.017 11.586 0.8645 0.4253 -0.3595 10030TIP3 H286665 3.907 11.130 11.681 -0.7213 0.0428 0.7095 10031TIP3 OH286666 2.376 1.401 13.182 -0.4711 -0.3786 -0.5536 10031TIP3 H186667 2.399 1.340 13.252 -1.2018 -0.6663 -0.5535 10031TIP3 H286668 2.280 1.405 13.184 -0.4225 1.9620 0.4771 10032TIP3 OH286669 3.281 6.354 9.899 0.5925 0.4899 -0.4162 10032TIP3 H186670 3.282 6.431 9.956 1.0268 0.6140 -0.5869 10032TIP3 H286671 3.332 6.289 9.946 0.8215 0.5414 -0.5922 10033TIP3 OH286672 10.623 7.197 4.245 -0.3383 -0.6330 -0.0808 10033TIP3 H186673 10.532 7.226 4.233 0.3993 1.2744 -1.5922 10033TIP3 H286674 10.617 7.102 4.254 -2.5777 -0.4360 1.2074 10034TIP3 OH286675 7.072 4.711 1.879 0.4436 -0.4346 -0.2988 10034TIP3 H186676 6.981 4.682 1.888 0.3580 -0.0984 -0.0624 10034TIP3 H286677 7.104 4.665 1.801 -0.3131 0.4465 -1.1452 10035TIP3 OH286678 11.226 11.186 8.793 0.2452 -0.2469 0.4542 10035TIP3 H186679 11.182 11.106 8.764 0.9460 -0.2222 -0.7362 10035TIP3 H286680 11.157 11.252 8.795 -0.0347 -0.5144 -0.1072 10036TIP3 OH286681 8.855 6.252 12.272 0.3346 -0.2516 -0.0756 10036TIP3 H186682 8.922 6.197 12.230 0.1498 0.4359 -1.3286 10036TIP3 H286683 8.876 6.341 12.245 -1.5057 -0.0810 -1.1519 10037TIP3 OH286684 2.277 8.997 12.851 0.0860 0.5529 0.0718 10037TIP3 H186685 2.243 8.996 12.762 -3.0151 0.6861 1.1206 10037TIP3 H286686 2.287 8.905 12.874 -2.8966 0.2999 0.7638 10038TIP3 OH286687 10.511 6.987 10.648 -0.2039 0.4540 -0.0701 10038TIP3 H186688 10.446 7.014 10.583 -1.9007 -0.8097 1.0145 10038TIP3 H286689 10.534 6.897 10.622 -1.6936 -0.4586 1.6140 10039TIP3 OH286690 2.005 3.151 2.409 -0.4915 0.0549 0.5076 10039TIP3 H186691 2.076 3.215 2.417 -1.2513 1.2398 -1.4694 10039TIP3 H286692 1.926 3.200 2.433 -0.9276 -0.5536 0.3374 10040TIP3 OH286693 10.056 4.527 10.835 0.1949 -0.1743 0.2425 10040TIP3 H186694 10.076 4.506 10.926 0.0069 -0.3174 0.2509 10040TIP3 H286695 9.997 4.602 10.840 -0.0915 -0.4013 0.2478 10041TIP3 OH286696 3.460 2.359 1.730 0.5908 -0.0993 0.1331 10041TIP3 H186697 3.511 2.370 1.650 0.6956 -0.2465 0.1812 10041TIP3 H286698 3.375 2.325 1.700 1.6719 -3.2754 0.3376 10042TIP3 OH286699 3.792 3.960 10.990 0.0600 0.0071 -0.1147 10042TIP3 H186700 3.738 4.039 11.000 -0.4628 -0.4763 1.0495 10042TIP3 H286701 3.782 3.937 10.898 1.3858 2.0890 -0.8585 10043TIP3 OH286702 2.915 7.822 3.092 -0.1620 -0.5454 0.4101 10043TIP3 H186703 2.897 7.786 3.179 -0.8258 -0.5274 0.2851 10043TIP3 H286704 2.829 7.837 3.054 0.1172 0.0667 0.0016 10044TIP3 OH286705 11.571 5.531 12.596 0.2166 -0.1521 -0.2428 10044TIP3 H186706 11.591 5.621 12.624 -0.1637 -0.6759 1.9156 10044TIP3 H286707 11.562 5.537 12.501 0.7680 1.9776 -0.2196 10045TIP3 OH286708 0.943 4.748 12.707 0.2201 -0.1573 0.0074 10045TIP3 H186709 0.855 4.776 12.682 0.3530 -0.5906 -0.9799 10045TIP3 H286710 0.929 4.674 12.766 -0.1059 1.1530 1.6547 10046TIP3 OH286711 9.223 10.170 9.327 1.0814 -0.1114 0.4374 10046TIP3 H186712 9.156 10.236 9.346 -0.5860 -1.5207 -0.2246 10046TIP3 H286713 9.282 10.172 9.402 -0.1378 0.6743 1.4113 10047TIP3 OH286714 0.758 3.514 12.956 -0.2873 0.1011 0.1346 10047TIP3 H186715 0.688 3.460 12.918 0.9404 -1.8255 0.4747 10047TIP3 H286716 0.723 3.541 13.041 0.0705 -2.6506 1.2913 10048TIP3 OH286717 1.231 10.762 12.522 -0.3445 -0.6133 -0.0221 10048TIP3 H186718 1.264 10.680 12.485 1.1800 -0.5602 1.1679 10048TIP3 H286719 1.305 10.799 12.570 -1.5321 0.5916 0.9470 10049TIP3 OH286720 8.145 0.479 1.969 -0.0222 0.2884 0.4947 10049TIP3 H186721 8.148 0.555 1.910 1.1908 0.8162 1.2102 10049TIP3 H286722 8.233 0.474 2.006 0.1728 -1.9408 -0.1055 10050TIP3 OH286723 2.938 10.768 12.754 0.7646 0.5244 0.2063 10050TIP3 H186724 2.953 10.804 12.667 1.8073 0.8922 0.5252 10050TIP3 H286725 2.986 10.826 12.813 -1.4379 1.3833 1.2390 10051TIP3 OH286726 2.191 5.940 11.825 -0.2446 0.1642 0.4127 10051TIP3 H186727 2.202 6.013 11.886 0.9926 0.6611 -0.3768 10051TIP3 H286728 2.209 5.977 11.739 -1.0446 -0.7433 -0.1669 10052TIP3 OH286729 1.714 11.005 1.851 0.4154 0.3826 0.2886 10052TIP3 H186730 1.748 10.918 1.869 -1.5849 -1.2121 -2.8520 10052TIP3 H286731 1.705 11.009 1.756 -1.8283 3.0891 0.4771 10053TIP3 OH286732 8.825 7.021 12.132 0.8607 -0.0638 -0.1684 10053TIP3 H186733 8.855 7.001 12.221 1.3817 -1.7890 -0.7086 10053TIP3 H286734 8.842 7.115 12.123 1.3223 0.0344 1.3494 10054TIP3 OH286735 0.682 2.651 0.205 0.1113 -0.3842 -0.1553 10054TIP3 H186736 0.694 2.700 0.124 2.6988 0.8758 0.8423 10054TIP3 H286737 0.720 2.565 0.188 0.4504 -0.1938 -0.3645 10055TIP3 OH286738 1.147 2.679 10.835 -0.0146 -0.0992 0.1556 10055TIP3 H186739 1.213 2.745 10.855 0.2784 -0.2939 -0.1687 10055TIP3 H286740 1.108 2.708 10.753 -1.1422 0.6405 0.9131 10056TIP3 OH286741 1.802 1.045 13.028 0.4168 0.2817 0.1035 10056TIP3 H186742 1.744 1.082 13.094 -0.6748 0.1097 -0.7133 10056TIP3 H286743 1.809 1.113 12.961 0.7240 0.0946 -0.0600 10057TIP3 OH286744 2.920 1.962 10.088 0.7216 -0.2499 0.1570 10057TIP3 H186745 2.868 1.904 10.033 -1.2515 0.1307 1.5201 10057TIP3 H286746 2.879 1.956 10.174 3.3050 -0.3505 1.4739 10058TIP3 OH286747 9.598 10.724 13.515 -0.2568 -0.3081 0.2353 10058TIP3 H186748 9.534 10.761 13.455 -0.8887 -0.4001 0.8349 10058TIP3 H286749 9.546 10.671 13.576 0.3767 -0.3057 0.7918 10059TIP3 OH286750 1.917 3.340 10.843 -0.0062 0.1761 -0.4992 10059TIP3 H186751 1.949 3.308 10.928 -1.8908 0.4628 0.3547 10059TIP3 H286752 1.822 3.331 10.848 -0.1804 0.5152 -2.4714 10060TIP3 OH286753 5.529 8.684 12.998 0.0801 0.3329 0.2245 10060TIP3 H186754 5.454 8.736 13.027 -1.1101 -0.9175 -0.4724 10060TIP3 H286755 5.595 8.749 12.973 -1.3478 1.5336 -0.6247 10061TIP3 OH286756 2.796 3.385 9.740 -0.3314 -0.0660 0.2037 10061TIP3 H186757 2.760 3.459 9.692 0.9166 0.3166 -0.1730 10061TIP3 H286758 2.796 3.413 9.832 -0.7099 0.0432 0.1703 10062TIP3 OH286759 2.983 5.984 10.481 -0.8752 0.0387 0.1468 10062TIP3 H186760 2.984 6.018 10.392 1.8919 0.3283 0.2109 10062TIP3 H286761 2.939 6.052 10.532 1.3089 1.9687 -0.3551 10063TIP3 OH286762 10.869 7.936 9.375 0.4065 -0.3235 -0.0823 10063TIP3 H186763 10.851 7.889 9.294 -0.0796 -0.4225 0.0815 10063TIP3 H286764 10.940 7.996 9.352 -1.1583 1.2136 -1.1891 10064TIP3 OH286765 4.727 4.188 12.555 0.7579 0.1807 -0.4471 10064TIP3 H186766 4.807 4.206 12.506 0.9311 0.3467 -0.1020 10064TIP3 H286767 4.656 4.212 12.495 0.9691 0.3075 -0.6434 10065TIP3 OH286768 10.786 9.564 0.499 -0.0602 -0.0733 -0.0693 10065TIP3 H186769 10.717 9.602 0.444 0.4951 -0.3464 -0.9762 10065TIP3 H286770 10.775 9.606 0.584 -1.3251 -0.0906 -0.2089 10066TIP3 OH286771 1.983 9.886 13.171 0.3175 -0.2888 0.2444 10066TIP3 H186772 2.075 9.877 13.145 0.2751 -0.6042 0.1948 10066TIP3 H286773 1.937 9.911 13.091 0.6380 1.7929 0.6602 10067TIP3 OH286774 6.768 2.770 12.527 -0.0736 -0.0315 0.1351 10067TIP3 H186775 6.802 2.681 12.540 0.9189 0.2981 -0.1426 10067TIP3 H286776 6.726 2.766 12.441 -1.5121 -0.6571 0.8255 10068TIP3 OH286777 4.375 2.933 12.020 0.1355 0.2958 -0.2228 10068TIP3 H186778 4.413 2.935 12.108 1.3728 -1.4492 -0.6548 10068TIP3 H286779 4.344 2.842 12.010 0.0088 0.4753 -1.5884 10069TIP3 OH286780 10.974 10.304 11.896 0.0337 0.5367 0.6939 10069TIP3 H186781 10.909 10.340 11.836 -0.8694 -1.5499 0.3280 10069TIP3 H286782 11.031 10.250 11.839 -0.4460 -0.9482 1.5678 10070TIP3 OH286783 0.218 7.803 9.965 -0.1284 0.8596 -0.3529 10070TIP3 H186784 0.213 7.873 9.900 0.4329 0.3117 -1.0053 10070TIP3 H286785 0.220 7.848 10.049 -0.5485 1.5965 -0.7282 10071TIP3 OH286786 7.846 1.651 1.456 0.0867 -0.1586 -0.0998 10071TIP3 H186787 7.882 1.740 1.447 0.7988 -0.4952 -0.6709 10071TIP3 H286788 7.874 1.623 1.543 -2.6060 1.2368 1.3561 10072TIP3 OH286789 5.435 5.248 1.504 -0.1815 -0.0199 -0.1042 10072TIP3 H186790 5.431 5.239 1.409 -1.6746 0.0013 -0.0720 10072TIP3 H286791 5.352 5.212 1.535 -1.5928 3.5966 0.8739 10073TIP3 OH286792 11.087 9.013 13.124 0.0921 -0.1401 -0.1986 10073TIP3 H186793 11.089 9.102 13.090 -0.8020 -0.4384 -1.0816 10073TIP3 H286794 11.099 9.023 13.219 1.8989 0.7506 -0.4953 10074TIP3 OH286795 0.370 11.443 12.181 -0.2007 -0.4988 0.2789 10074TIP3 H186796 0.345 11.442 12.273 1.1128 -1.1222 0.6571 10074TIP3 H286797 0.326 11.519 12.145 -2.0029 -1.1273 1.0414 10075TIP3 OH286798 6.716 4.415 12.696 0.5167 0.0861 0.0406 10075TIP3 H186799 6.685 4.340 12.646 2.6000 -0.5630 -0.3542 10075TIP3 H286800 6.735 4.482 12.630 -2.0654 1.3328 0.4363 10076TIP3 OH286801 7.784 0.756 11.533 -0.1754 -0.0612 -0.3321 10076TIP3 H186802 7.864 0.758 11.587 -0.9060 0.5301 0.7738 10076TIP3 H286803 7.748 0.668 11.547 0.3876 -0.3998 -0.9971 10077TIP3 OH286804 6.901 3.436 9.885 -0.1925 -0.2775 0.4255 10077TIP3 H186805 6.957 3.458 9.960 0.9962 -0.2745 -0.4335 10077TIP3 H286806 6.855 3.357 9.912 0.8769 -0.7767 0.8458 10078TIP3 OH286807 8.902 5.194 9.239 -0.1708 -0.0453 0.3486 10078TIP3 H186808 8.966 5.259 9.268 -0.0811 0.5959 -1.2175 10078TIP3 H286809 8.817 5.229 9.265 -0.1747 1.0383 -1.0351 10079TIP3 OH286810 10.802 0.529 9.597 -0.0636 -0.1512 0.0627 10079TIP3 H186811 10.824 0.571 9.514 -1.0639 0.3199 0.0256 10079TIP3 H286812 10.709 0.509 9.591 0.0032 -0.7622 0.7935 10080TIP3 OH286813 11.448 7.796 11.308 0.3946 0.8338 -0.2907 10080TIP3 H186814 11.420 7.710 11.276 -0.2705 1.1623 -0.5970 10080TIP3 H286815 11.456 7.784 11.403 -1.0373 0.7961 -0.1569 10081TIP3 OH286816 7.452 9.522 12.458 -0.4139 0.2080 -0.4475 10081TIP3 H186817 7.537 9.496 12.423 -0.0968 0.2664 0.2595 10081TIP3 H286818 7.436 9.608 12.419 0.4431 0.7635 0.3740 10082TIP3 OH286819 7.305 1.527 10.182 -0.1310 -0.6580 -0.1469 10082TIP3 H186820 7.360 1.451 10.202 -0.1002 -0.3129 1.1799 10082TIP3 H286821 7.246 1.534 10.257 -0.1761 0.5865 -0.2861 10083TIP3 OH286822 5.184 2.611 4.227 -0.0734 -0.6848 0.2076 10083TIP3 H186823 5.221 2.551 4.292 1.5567 -0.5612 -0.5637 10083TIP3 H286824 5.122 2.558 4.178 -0.4833 -1.0726 1.1261 10084TIP3 OH286825 1.184 10.422 11.190 0.2379 0.3544 -0.4417 10084TIP3 H186826 1.222 10.427 11.277 -0.2766 3.4252 -0.2535 10084TIP3 H286827 1.256 10.440 11.130 0.3327 -0.3693 -0.5420 10085TIP3 OH286828 0.953 2.788 9.563 0.1048 0.6331 -0.5658 10085TIP3 H186829 1.012 2.761 9.493 0.8845 -2.5743 1.1258 10085TIP3 H286830 0.908 2.707 9.589 -1.2515 1.9893 1.6033 10086TIP3 OH286831 7.873 11.378 10.519 0.4805 -0.1044 -0.5016 10086TIP3 H186832 7.839 11.338 10.439 -0.7694 1.5754 -0.8730 10086TIP3 H286833 7.894 11.468 10.495 -2.7137 1.3992 1.5961 10087TIP3 OH286834 5.082 0.448 2.420 -0.3754 -0.1928 -0.0623 10087TIP3 H186835 5.083 0.542 2.402 -0.4825 -0.3722 -1.0945 10087TIP3 H286836 5.141 0.437 2.495 0.2691 0.6049 -0.4307 10088TIP3 OH286837 10.923 1.961 12.844 0.4094 -0.4943 0.1957 10088TIP3 H186838 10.889 2.013 12.771 -0.5970 -0.3349 0.7615 10088TIP3 H286839 10.934 2.024 12.915 -0.8165 -1.0413 0.8875 10089TIP3 OH286840 0.547 3.588 1.528 0.2690 0.4750 -0.2462 10089TIP3 H186841 0.544 3.526 1.601 -0.6856 -0.4982 -1.0818 10089TIP3 H286842 0.522 3.537 1.452 -0.4240 1.8604 -0.9855 10090TIP3 OH286843 6.734 9.888 11.671 -0.7761 0.3097 -0.1022 10090TIP3 H186844 6.746 9.812 11.613 0.7489 1.4524 -1.3893 10090TIP3 H286845 6.813 9.941 11.657 -0.6077 0.9272 2.6468 10091TIP3 OH286846 10.488 5.761 8.550 -0.5058 -0.1123 -0.2027 10091TIP3 H186847 10.404 5.778 8.594 0.2473 -0.1524 1.3030 10091TIP3 H286848 10.511 5.672 8.576 0.1883 0.0355 -0.3027 10092TIP3 OH286849 7.207 2.296 10.754 0.3425 -0.2110 -0.0962 10092TIP3 H186850 7.237 2.236 10.822 -0.1143 -1.2793 -0.8048 10092TIP3 H286851 7.243 2.259 10.673 0.0148 0.4531 -0.5537 10093TIP3 OH286852 1.447 9.934 10.315 0.9490 0.3534 0.1147 10093TIP3 H186853 1.383 9.874 10.277 -1.6703 2.1189 1.4465 10093TIP3 H286854 1.498 9.965 10.240 -1.1943 0.4781 -1.3858 10094TIP3 OH286855 6.453 4.945 1.654 0.2880 0.7140 -0.0360 10094TIP3 H186856 6.398 4.872 1.626 1.4338 -0.2268 0.0357 10094TIP3 H286857 6.403 5.023 1.635 -0.8528 -0.0920 -0.4103 10095TIP3 OH286858 4.629 5.820 2.301 -0.2141 -0.5938 0.3677 10095TIP3 H186859 4.581 5.900 2.325 0.7013 -0.0393 0.3891 10095TIP3 H286860 4.629 5.768 2.382 -1.6256 -1.0643 0.1022 10096TIP3 OH286861 9.334 10.605 12.693 -0.3388 0.3192 0.1198 10096TIP3 H186862 9.407 10.603 12.754 0.3926 0.6968 -0.7071 10096TIP3 H286863 9.333 10.696 12.661 -2.4329 0.8728 1.5848 10097TIP3 OH286864 7.212 1.342 10.812 0.2840 -0.4404 -0.0202 10097TIP3 H186865 7.296 1.352 10.768 -0.1214 -1.3294 -1.0269 10097TIP3 H286866 7.156 1.298 10.748 -1.8925 2.7330 -0.5362 10098TIP3 OH286867 1.053 3.267 12.053 0.0728 0.2934 0.4395 10098TIP3 H186868 1.034 3.220 11.972 -1.3379 -0.5526 1.2159 10098TIP3 H286869 1.121 3.330 12.029 -0.4480 0.2013 -1.4352 10099TIP3 OH286870 10.839 2.317 2.344 -0.1559 -0.3955 0.1059 10099TIP3 H186871 10.915 2.317 2.285 1.3456 0.5856 1.9227 10099TIP3 H286872 10.781 2.250 2.309 0.6262 0.1820 -2.4858 10100TIP3 OH286873 7.007 9.653 9.227 -0.0646 -0.5263 -0.4773 10100TIP3 H186874 7.079 9.602 9.190 0.4514 -0.3659 0.2910 10100TIP3 H286875 7.016 9.740 9.188 -0.7026 -0.8858 -1.4759 10101TIP3 OH286876 10.605 5.521 1.363 -0.6284 -0.1358 -0.0873 10101TIP3 H186877 10.677 5.539 1.303 -0.2163 -0.1840 0.3836 10101TIP3 H286878 10.543 5.592 1.349 -0.0265 0.4533 0.2040 10102TIP3 OH286879 8.443 6.118 0.999 0.3621 0.0536 0.7589 10102TIP3 H186880 8.361 6.145 0.958 0.4001 -0.0680 0.6005 10102TIP3 H286881 8.430 6.026 1.022 0.2982 0.1543 1.1320 10103TIP3 OH286882 9.469 1.262 11.969 -0.1948 0.0043 -0.1548 10103TIP3 H186883 9.557 1.226 11.959 -0.6309 -1.3143 0.4981 10103TIP3 H286884 9.444 1.289 11.881 -0.0602 -1.9083 -0.8418 10104TIP3 OH286885 9.002 3.294 3.316 -0.0111 -0.1429 0.4844 10104TIP3 H186886 8.962 3.367 3.363 -1.4629 0.8854 -2.1380 10104TIP3 H286887 8.966 3.216 3.357 -1.4268 0.6976 0.9021 10105TIP3 OH286888 6.618 1.669 3.693 -0.0028 0.7890 0.3126 10105TIP3 H186889 6.705 1.628 3.700 0.3832 1.6750 0.8507 10105TIP3 H286890 6.575 1.645 3.776 0.1985 1.3928 0.5983 10106TIP3 OH286891 9.277 9.985 11.678 -0.4658 0.7605 0.1757 10106TIP3 H186892 9.228 9.947 11.604 -0.4331 0.5817 0.2451 10106TIP3 H286893 9.217 9.979 11.752 -0.1064 -0.0658 0.4124 10107TIP3 OH286894 1.915 5.725 4.121 -0.1806 -0.5823 0.1905 10107TIP3 H186895 1.861 5.717 4.043 -2.3445 -2.1734 1.7254 10107TIP3 H286896 2.005 5.724 4.088 -1.0080 -1.5275 -2.2432 10108TIP3 OH286897 10.507 6.315 2.210 0.1324 0.1702 0.1855 10108TIP3 H186898 10.574 6.384 2.220 0.6793 -0.2316 -0.5409 10108TIP3 H286899 10.499 6.276 2.296 1.3550 -0.2268 0.1362 10109TIP3 OH286900 8.087 0.036 0.142 -0.6215 -0.5818 0.2335 10109TIP3 H186901 8.108 0.066 0.230 -2.0891 -0.4979 0.5756 10109TIP3 H286902 8.148 0.084 0.086 -0.3682 0.1512 1.1103 10110TIP3 OH286903 10.349 0.217 11.074 -0.4572 0.2409 -0.0256 10110TIP3 H186904 10.270 0.246 11.027 -0.1189 1.2136 -0.0229 10110TIP3 H286905 10.319 0.144 11.128 -1.0906 -0.1891 -0.9341 10111TIP3 OH286906 6.487 1.277 2.738 0.7691 -0.2987 0.1966 10111TIP3 H186907 6.582 1.268 2.730 0.7578 0.6672 -1.3109 10111TIP3 H286908 6.453 1.252 2.652 -0.2997 0.0351 0.5084 10112TIP3 OH286909 1.087 5.357 9.771 0.6436 0.1756 -0.4591 10112TIP3 H186910 1.132 5.414 9.708 -0.8208 -0.7361 -2.4239 10112TIP3 H286911 1.142 5.279 9.776 1.0289 0.4581 -0.1789 10113TIP3 OH286912 10.369 10.834 3.334 0.6666 0.5036 -0.1576 10113TIP3 H186913 10.426 10.911 3.340 0.5168 0.7792 -1.8328 10113TIP3 H286914 10.337 10.835 3.244 0.8622 -1.6960 -0.2847 10114TIP3 OH286915 3.621 1.817 10.562 0.0255 -0.4544 0.1480 10114TIP3 H186916 3.617 1.884 10.494 1.4064 1.9072 2.2037 10114TIP3 H286917 3.712 1.787 10.560 -0.4487 -1.9535 -0.3822 10115TIP3 OH286918 8.206 3.513 10.966 -0.2143 0.4646 -0.5829 10115TIP3 H186919 8.257 3.480 10.892 -2.3105 -0.9859 -1.4858 10115TIP3 H286920 8.225 3.607 10.969 1.9293 0.0999 -1.2698 10116TIP3 OH286921 3.611 3.012 10.349 0.2704 0.3918 -0.6128 10116TIP3 H186922 3.556 2.977 10.279 2.4505 -1.2845 -1.6224 10116TIP3 H286923 3.586 2.962 10.426 0.8288 -0.8904 -1.2296 10117TIP3 OH286924 3.430 4.218 10.747 -0.1250 -0.5060 0.2671 10117TIP3 H186925 3.488 4.241 10.675 -0.7599 -2.4517 -0.9359 10117TIP3 H286926 3.368 4.291 10.753 0.5094 0.1050 -0.5268 10118TIP3 OH286927 7.497 2.485 9.029 0.2105 0.0082 0.3103 10118TIP3 H186928 7.504 2.406 8.975 2.1333 0.5099 -0.2347 10118TIP3 H286929 7.475 2.451 9.117 0.1854 -1.0595 -0.0889 10119TIP3 OH286930 2.849 8.705 9.217 0.0465 0.5741 -0.4952 10119TIP3 H186931 2.867 8.655 9.138 0.7476 0.3505 -0.2001 10119TIP3 H286932 2.894 8.788 9.204 0.2256 0.5091 -0.3068 10120TIP3 OH286933 11.256 3.999 2.654 -0.1690 -0.5179 -0.6017 10120TIP3 H186934 11.163 4.014 2.639 -0.9709 0.9281 4.1027 10120TIP3 H286935 11.300 4.061 2.596 -2.2896 0.6213 -1.1001 10121TIP3 OH286936 3.985 6.478 2.570 0.3209 0.2088 0.5617 10121TIP3 H186937 3.935 6.559 2.563 -0.9525 -0.6562 -1.0377 10121TIP3 H286938 4.073 6.502 2.541 -0.1361 0.9565 -0.2480 10122TIP3 OH286939 0.876 7.626 1.242 -0.1729 -0.1706 -0.0164 10122TIP3 H186940 0.839 7.542 1.269 -0.8449 -0.2187 -1.0640 10122TIP3 H286941 0.914 7.609 1.156 -2.1503 1.0669 -1.1914 10123TIP3 OH286942 5.730 3.895 10.353 -0.5251 0.4819 0.3027 10123TIP3 H186943 5.764 3.822 10.300 -0.1078 0.8828 0.0071 10123TIP3 H286944 5.798 3.962 10.347 -1.1345 1.0976 0.1345 10124TIP3 OH286945 1.727 4.391 12.468 0.0588 0.0915 0.9591 10124TIP3 H186946 1.742 4.408 12.561 2.1939 2.5578 0.2995 10124TIP3 H286947 1.698 4.475 12.432 -4.8941 -1.7331 -0.0361 10125TIP3 OH286948 6.109 10.827 11.287 -0.1866 -0.3580 0.0251 10125TIP3 H186949 6.063 10.767 11.346 -0.5243 0.3812 0.5268 10125TIP3 H286950 6.070 10.811 11.202 0.4689 -1.6086 -0.0651 10126TIP3 OH286951 10.059 7.683 8.391 0.4890 0.7382 -0.2151 10126TIP3 H186952 9.965 7.670 8.404 0.5855 0.3221 0.1059 10126TIP3 H286953 10.069 7.778 8.381 0.1323 0.8700 0.5807 10127TIP3 OH286954 6.124 9.425 0.929 -0.5405 -0.6758 -0.1329 10127TIP3 H186955 6.091 9.515 0.936 -1.1745 -0.9949 1.3724 10127TIP3 H286956 6.151 9.417 0.837 -1.1380 0.8155 -0.4785 10128TIP3 OH286957 1.696 3.144 2.050 0.0993 0.4883 -0.2986 10128TIP3 H186958 1.662 3.162 1.962 1.1065 -0.6777 -0.9697 10128TIP3 H286959 1.695 3.229 2.094 -1.2905 0.9306 -1.1050 10129TIP3 OH286960 1.301 3.209 10.972 0.0198 0.1876 0.2281 10129TIP3 H186961 1.360 3.282 10.956 -1.2506 1.1265 -0.2992 10129TIP3 H286962 1.277 3.217 11.065 -2.0723 2.0045 -0.3843 10130TIP3 OH286963 5.651 0.064 0.431 0.1541 -0.7704 0.3196 10130TIP3 H186964 5.602 0.063 0.349 0.7081 -3.4006 -0.0663 10130TIP3 H286965 5.593 0.022 0.495 0.4342 -0.3920 0.8375 10131TIP3 OH286966 3.275 4.857 9.516 -0.1766 0.8434 0.5892 10131TIP3 H186967 3.308 4.768 9.526 -1.2090 0.0618 -2.0102 10131TIP3 H286968 3.227 4.874 9.598 -1.1980 -1.5841 0.5936 10132TIP3 OH286969 9.776 0.047 3.193 0.3628 -0.0857 0.0860 10132TIP3 H186970 9.738 -0.026 3.144 0.9554 0.2751 -0.9326 10132TIP3 H286971 9.722 0.123 3.171 -0.7254 -0.3203 1.7367 10133TIP3 OH286972 1.614 0.856 0.983 0.4904 0.5485 0.2538 10133TIP3 H186973 1.704 0.854 0.952 0.3288 -2.0025 -0.2670 10133TIP3 H286974 1.610 0.789 1.051 -0.7473 1.4828 1.1521 10134TIP3 OH286975 1.838 2.058 2.436 0.5246 0.0859 -0.0711 10134TIP3 H186976 1.784 2.102 2.502 0.1939 1.2017 -1.0536 10134TIP3 H286977 1.776 2.028 2.370 0.9633 0.0475 -0.4732 10135TIP3 OH286978 1.176 10.445 10.888 0.0924 -0.0874 0.2621 10135TIP3 H186979 1.093 10.451 10.934 1.2133 -0.6818 2.4702 10135TIP3 H286980 1.206 10.356 10.903 1.7221 0.4905 0.5769 10136TIP3 OH286981 1.975 5.664 12.107 0.2117 0.4022 0.2750 10136TIP3 H186982 1.881 5.648 12.103 0.4258 -0.8038 -1.2143 10136TIP3 H286983 2.002 5.628 12.191 -0.0790 -3.3297 -1.0308 10137TIP3 OH286984 10.728 3.581 11.561 -0.4256 -0.0421 0.0722 10137TIP3 H186985 10.742 3.590 11.655 0.0165 1.3284 -0.1003 10137TIP3 H286986 10.806 3.535 11.529 -1.0105 -1.3669 0.4811 10138TIP3 OH286987 6.293 4.244 11.664 0.1380 0.4733 0.0650 10138TIP3 H186988 6.385 4.220 11.673 0.0845 0.0192 -0.5914 10138TIP3 H286989 6.281 4.259 11.571 -0.2287 1.4635 0.2587 10139TIP3 OH286990 6.714 0.092 8.921 -0.1879 0.3754 0.5038 10139TIP3 H186991 6.650 0.114 8.853 0.4357 -1.4158 -0.7113 10139TIP3 H286992 6.719 -0.003 8.920 1.2536 0.4026 1.7714 10140TIP3 OH286993 8.864 7.304 12.217 -0.7451 0.0590 0.6298 10140TIP3 H186994 8.808 7.381 12.231 -0.2505 0.4827 0.3168 10140TIP3 H286995 8.903 7.287 12.303 0.7955 1.4745 0.2566 10141TIP3 OH286996 6.424 0.522 11.941 0.3920 -1.0432 0.1252 10141TIP3 H186997 6.462 0.470 11.869 0.7185 -0.5383 -0.0761 10141TIP3 H286998 6.330 0.510 11.932 0.4924 -2.2993 0.6177 10142TIP3 OH286999 0.437 0.110 2.786 0.5024 1.0057 -0.8025 10142TIP3 H187000 0.376 0.183 2.773 1.6715 1.6750 -2.9376 10142TIP3 H287001 0.467 0.087 2.698 -1.5304 -3.6785 -0.5984 10143TIP3 OH287002 1.242 3.730 3.997 -0.0833 -0.0157 0.6192 10143TIP3 H187003 1.245 3.704 3.905 0.8578 0.7488 0.4180 10143TIP3 H287004 1.282 3.657 4.044 -1.1075 -0.6795 0.5143 10144TIP3 OH287005 1.184 4.830 11.180 0.3177 -0.1486 0.0089 10144TIP3 H187006 1.187 4.875 11.265 0.4028 -0.2754 0.0729 10144TIP3 H287007 1.114 4.874 11.133 0.7304 0.3819 -0.1184 10145TIP3 OH287008 7.223 8.008 11.314 -0.2017 -0.3213 -0.2431 10145TIP3 H187009 7.271 8.043 11.239 0.4373 -1.8543 -0.6071 10145TIP3 H287010 7.134 7.992 11.281 -0.2899 0.2516 -0.2821 10146TIP3 OH287011 0.380 6.560 10.159 -0.4414 -0.0558 -0.3654 10146TIP3 H187012 0.354 6.547 10.068 -2.5140 -0.5322 0.2348 10146TIP3 H287013 0.321 6.628 10.191 1.1171 1.0335 0.3082 10147TIP3 OH287014 0.747 0.894 12.122 0.2328 -0.3976 0.0920 10147TIP3 H187015 0.664 0.932 12.094 0.9967 1.9637 0.7822 10147TIP3 H287016 0.813 0.937 12.068 1.2357 0.0027 1.5770 10148TIP3 OH287017 6.675 6.736 10.338 -0.3927 -0.4486 -0.0957 10148TIP3 H187018 6.630 6.694 10.411 0.2142 -1.2759 -0.1816 10148TIP3 H287019 6.767 6.712 10.349 -0.0406 0.7561 -0.2316 10149TIP3 OH287020 6.850 3.632 3.521 -0.4113 -0.0793 0.0930 10149TIP3 H187021 6.759 3.605 3.504 -0.5127 1.7326 -2.8714 10149TIP3 H287022 6.903 3.558 3.491 -0.8462 0.6646 -2.7818 10150TIP3 OH287023 11.169 4.979 11.893 0.3410 0.4431 -0.3239 10150TIP3 H187024 11.118 4.930 11.957 0.9423 -0.4714 -0.5236 10150TIP3 H287025 11.153 5.071 11.914 -0.8083 0.1666 0.0571 10151TIP3 OH287026 2.577 4.134 12.870 0.7011 0.2138 -0.1830 10151TIP3 H187027 2.487 4.146 12.837 0.2823 1.6861 1.3586 10151TIP3 H287028 2.592 4.040 12.863 -1.5636 -0.3063 0.9490 10152TIP3 OH287029 8.607 0.293 10.189 -0.1915 -0.4759 -0.1340 10152TIP3 H187030 8.614 0.221 10.126 5.3150 0.2106 -0.8025 10152TIP3 H287031 8.617 0.252 10.274 -2.6336 -0.8809 0.0355 10153TIP3 OH287032 11.001 5.906 0.302 -0.2132 -0.3756 -0.1807 10153TIP3 H187033 11.009 5.875 0.211 0.3346 -0.1567 -0.2141 10153TIP3 H287034 11.068 5.974 0.309 1.2098 -1.8369 1.0011 10154TIP3 OH287035 4.631 4.710 1.868 -0.4132 0.4886 -0.4570 10154TIP3 H187036 4.716 4.753 1.881 0.1944 -0.3414 -1.4854 10154TIP3 H287037 4.637 4.671 1.781 -1.6510 -0.0645 -0.3203 10155TIP3 OH287038 1.558 9.387 4.068 -0.5327 0.6204 -0.3448 10155TIP3 H187039 1.521 9.301 4.046 2.3059 -0.7709 -0.1219 10155TIP3 H287040 1.509 9.414 4.146 -0.5512 -1.5381 0.4798 10156TIP3 OH287041 0.621 2.343 13.502 -0.5105 -0.4014 0.2929 10156TIP3 H187042 0.656 2.431 13.492 -0.9819 -0.0799 1.3687 10156TIP3 H287043 0.684 2.298 13.557 0.3574 -1.1400 -1.2253 10157TIP3 OH287044 0.875 0.079 0.842 -0.3248 -0.4587 0.1262 10157TIP3 H187045 0.805 0.034 0.795 1.3495 -1.8510 -1.1546 10157TIP3 H287046 0.905 0.147 0.782 -1.1269 0.7417 1.0330 10158TIP3 OH287047 8.043 2.677 9.220 0.3494 -0.5086 0.1897 10158TIP3 H187048 8.084 2.744 9.166 1.4531 -0.3024 1.2433 10158TIP3 H287049 7.949 2.694 9.212 0.6084 1.7773 1.1587 10159TIP3 OH287050 0.498 3.884 10.940 -0.1489 -0.2979 -0.2252 10159TIP3 H187051 0.446 3.838 10.874 1.2909 -0.0994 -1.5430 10159TIP3 H287052 0.545 3.952 10.892 0.8837 -0.0798 1.0099 10160TIP3 OH287053 4.717 0.557 9.801 0.6379 0.1522 -0.1776 10160TIP3 H187054 4.628 0.594 9.798 -0.3366 -2.0528 -0.1779 10160TIP3 H287055 4.767 0.618 9.855 -0.1818 2.7813 -2.1753 10161TIP3 OH287056 6.062 5.649 0.519 -0.3177 -0.1545 0.0003 10161TIP3 H187057 6.009 5.715 0.476 0.3350 -1.6230 -3.3460 10161TIP3 H287058 6.003 5.573 0.528 -0.3793 0.0474 1.6397 10162TIP3 OH287059 7.519 8.987 1.745 -0.4301 0.2144 0.1999 10162TIP3 H187060 7.614 8.998 1.755 -0.5975 0.8731 1.1727 10162TIP3 H287061 7.508 8.896 1.718 0.3640 -0.4791 2.0653 10163TIP3 OH287062 7.326 7.727 3.270 0.5165 0.4090 0.0287 10163TIP3 H187063 7.343 7.725 3.175 1.1771 -1.4530 0.1505 10163TIP3 H287064 7.317 7.820 3.290 1.3319 0.9129 -1.6955 10164TIP3 OH287065 5.744 7.581 10.533 0.0693 0.2670 -0.1997 10164TIP3 H187066 5.803 7.656 10.544 1.1901 -0.7948 1.5992 10164TIP3 H287067 5.680 7.591 10.603 1.1179 -1.1807 1.0319 10165TIP3 OH287068 9.976 10.103 11.465 0.1811 0.4947 0.4380 10165TIP3 H187069 10.039 10.031 11.459 -1.0324 -0.5702 0.2040 10165TIP3 H287070 9.901 10.066 11.510 0.1726 2.1111 1.8558 10166TIP3 OH287071 5.575 4.158 13.127 0.3150 -0.5495 0.9092 10166TIP3 H187072 5.498 4.140 13.073 1.1511 0.8031 -0.8598 10166TIP3 H287073 5.638 4.091 13.101 0.7866 0.2186 -0.0217 10167TIP3 OH287074 2.242 7.689 9.693 -0.1892 -0.5667 0.3806 10167TIP3 H187075 2.291 7.633 9.632 1.0834 0.0106 0.8342 10167TIP3 H287076 2.242 7.640 9.775 -0.1170 -0.4261 0.4629 10168TIP3 OH287077 3.802 5.075 12.436 0.1470 0.5265 -0.5539 10168TIP3 H187078 3.774 5.141 12.499 0.0032 0.8835 -0.9870 10168TIP3 H287079 3.728 5.064 12.377 -1.3707 -2.7897 1.6600 10169TIP3 OH287080 2.525 1.691 0.953 -0.3735 0.8264 0.3498 10169TIP3 H187081 2.607 1.740 0.961 0.5024 -0.6148 0.4816 10169TIP3 H287082 2.552 1.599 0.949 -1.8118 0.4283 -2.1588 10170TIP3 OH287083 7.613 2.965 4.407 0.0698 0.0673 0.4130 10170TIP3 H187084 7.706 2.946 4.399 -0.1763 -0.3391 -2.1797 10170TIP3 H287085 7.609 3.042 4.465 2.3133 2.2351 -2.0428 10171TIP3 OH287086 3.783 0.997 8.488 -0.2090 0.4686 0.1188 10171TIP3 H187087 3.799 0.962 8.400 -0.2033 1.2635 -0.2067 10171TIP3 H287088 3.788 1.092 8.477 1.9967 0.5601 1.4176 10172TIP3 OH287089 10.674 4.090 11.196 0.0076 -0.0034 0.0938 10172TIP3 H187090 10.649 4.007 11.236 0.0409 -0.5289 -0.9247 10172TIP3 H287091 10.695 4.148 11.269 0.3717 -1.0124 0.8044 10173TIP3 OH287092 1.717 5.566 9.141 0.4154 -0.4076 0.2747 10173TIP3 H187093 1.687 5.642 9.190 0.9197 -0.4290 0.6184 10173TIP3 H287094 1.725 5.598 9.051 -1.9055 -0.7392 -0.1142 10174TIP3 OH287095 0.835 7.584 4.021 0.0230 0.5178 0.4820 10174TIP3 H187096 0.763 7.622 3.972 -1.3890 -3.1427 -0.5574 10174TIP3 H287097 0.795 7.517 4.076 2.3472 0.2535 2.0250 10175TIP3 OH287098 3.513 3.765 11.653 0.6697 0.8055 -0.4016 10175TIP3 H187099 3.592 3.796 11.697 2.4085 -0.9937 -2.0947 10175TIP3 H287100 3.514 3.670 11.666 -1.8077 0.8125 0.3788 10176TIP3 OH287101 10.533 3.257 11.289 0.1681 0.1625 0.1678 10176TIP3 H187102 10.501 3.327 11.346 2.2768 1.2579 0.1041 10176TIP3 H287103 10.542 3.182 11.348 1.7826 1.1230 1.2167 10177TIP3 OH287104 8.784 4.749 13.328 0.4611 0.0002 -0.1554 10177TIP3 H187105 8.814 4.659 13.342 -0.2799 -0.2000 0.1976 10177TIP3 H287106 8.768 4.783 13.416 -1.8617 -0.4385 -0.3560 10178TIP3 OH287107 5.159 5.417 13.104 0.0539 0.0521 0.7813 10178TIP3 H187108 5.092 5.361 13.143 2.2549 -0.7073 3.8733 10178TIP3 H287109 5.144 5.503 13.142 -0.1328 0.2732 0.2112 10179TIP3 OH287110 3.842 7.445 10.632 0.0943 -0.7706 -0.2196 10179TIP3 H187111 3.785 7.503 10.581 0.3640 -0.9103 -0.6940 10179TIP3 H287112 3.930 7.476 10.613 0.1929 -0.7048 0.3270 10180TIP3 OH287113 7.568 7.881 11.363 -0.2635 0.0559 0.3279 10180TIP3 H187114 7.593 7.828 11.287 -0.3761 0.6204 -0.1041 10180TIP3 H287115 7.514 7.822 11.416 -1.0476 -0.0328 -0.5397 10181TIP3 OH287116 0.770 3.983 13.515 0.4466 0.3775 -0.6945 10181TIP3 H187117 0.865 3.994 13.516 0.4237 0.6848 0.9780 10181TIP3 H287118 0.755 3.900 13.560 -0.0708 0.1670 -1.2439 10182TIP3 OH287119 6.796 3.648 12.403 -0.1337 0.3488 -0.2642 10182TIP3 H187120 6.710 3.684 12.423 -0.4706 -0.4620 -0.2296 10182TIP3 H287121 6.841 3.647 12.488 -0.5957 -0.5315 -0.0126 10183TIP3 OH287122 6.892 2.696 8.970 0.4086 -0.5446 -0.8964 10183TIP3 H187123 6.821 2.760 8.961 0.2768 -0.5919 -0.2390 10183TIP3 H287124 6.958 2.740 9.023 0.4109 -0.8719 -0.6229 10184TIP3 OH287125 4.014 3.911 10.487 -0.4786 -0.0112 0.5173 10184TIP3 H187126 4.024 3.820 10.462 -1.1417 0.4141 -1.5039 10184TIP3 H287127 3.962 3.950 10.416 0.2008 2.0415 1.0679 10185TIP3 OH287128 1.889 3.666 1.683 0.0304 0.2112 0.3857 10185TIP3 H187129 1.941 3.585 1.687 0.2096 0.2963 -0.2357 10185TIP3 H287130 1.833 3.661 1.761 -0.0417 -0.5702 0.2978 10186TIP3 OH287131 3.777 10.516 10.484 -0.0959 -0.0294 -0.5066 10186TIP3 H187132 3.842 10.455 10.450 -0.2950 -0.8333 0.4989 10186TIP3 H287133 3.731 10.548 10.407 1.4598 0.5530 -1.2418 10187TIP3 OH287134 6.421 6.071 2.304 0.2210 0.2716 -0.1340 10187TIP3 H187135 6.466 6.007 2.249 -0.1252 -0.1115 0.0268 10187TIP3 H287136 6.341 6.027 2.332 0.3597 0.4913 0.6248 10188TIP3 OH287137 1.307 5.820 8.415 0.0051 -0.2746 0.6429 10188TIP3 H187138 1.387 5.783 8.452 0.2636 -0.5113 -0.1324 10188TIP3 H287139 1.311 5.798 8.322 -0.3084 0.8707 0.3355 10189TIP3 OH287140 2.324 3.678 11.912 0.2896 -0.0526 -1.1764 10189TIP3 H187141 2.419 3.679 11.896 0.7750 -1.3881 1.0476 10189TIP3 H287142 2.311 3.601 11.968 -2.0718 0.3111 -1.1414 10190TIP3 OH287143 5.735 10.847 0.151 0.1766 -0.4822 0.2257 10190TIP3 H187144 5.682 10.880 0.078 -0.4486 1.6572 1.5443 10190TIP3 H287145 5.821 10.887 0.139 0.1109 -0.2304 0.5594 10191TIP3 OH287146 10.014 0.504 11.096 -0.3461 -0.0185 0.2018 10191TIP3 H187147 9.930 0.468 11.122 -0.0926 0.6298 2.0532 10191TIP3 H287148 10.002 0.599 11.097 0.2355 0.0670 -0.1093 10192TIP3 OH287149 4.164 3.963 9.372 0.9516 0.0049 0.8102 10192TIP3 H187150 4.198 3.932 9.456 0.0844 3.4091 2.6140 10192TIP3 H287151 4.073 3.987 9.391 0.4690 0.0449 -1.3666 10193TIP3 OH287152 3.926 5.666 11.494 0.1680 0.0388 -0.4449 10193TIP3 H187153 4.011 5.705 11.473 0.5267 -1.0828 -1.1508 10193TIP3 H287154 3.905 5.699 11.581 0.4443 1.8153 -1.0089 10194TIP3 OH287155 4.039 6.911 4.150 -0.0640 -0.1634 -0.0708 10194TIP3 H187156 4.005 6.978 4.209 1.6926 0.0588 0.7492 10194TIP3 H287157 3.981 6.836 4.161 0.0677 -0.0318 1.7566 10195TIP3 OH287158 10.051 2.422 10.792 0.2213 0.5772 0.2413 10195TIP3 H187159 9.973 2.448 10.742 0.6397 0.7896 -0.3166 10195TIP3 H287160 10.042 2.467 10.876 -0.1746 0.7322 0.1181 10196TIP3 OH287161 10.287 0.877 11.317 0.0696 0.6988 0.7800 10196TIP3 H187162 10.292 0.973 11.313 0.4345 0.6464 -1.0004 10196TIP3 H287163 10.373 0.848 11.287 -0.8132 -0.1553 -1.1150 10197TIP3 OH287164 6.252 10.283 9.000 -0.0264 -0.7668 0.2013 10197TIP3 H187165 6.226 10.375 8.997 0.7712 -0.4965 1.2411 10197TIP3 H287166 6.296 10.268 8.916 1.9625 0.4751 0.9622 10198TIP3 OH287167 1.366 0.919 3.541 -0.6520 -0.2047 -0.0725 10198TIP3 H187168 1.429 0.872 3.597 0.0735 0.2686 -0.4753 10198TIP3 H287169 1.419 0.953 3.470 -1.4166 0.0286 -0.5333 10199TIP3 OH287170 5.296 4.143 13.013 -0.7001 -0.6015 -0.1500 10199TIP3 H187171 5.222 4.185 13.058 -0.0497 0.7971 -0.3174 10199TIP3 H287172 5.290 4.051 13.037 -2.7352 -0.6062 -0.4837 10200TIP3 OH287173 2.033 5.744 13.307 -0.0710 0.5542 0.0020 10200TIP3 H187174 1.992 5.779 13.228 1.7861 2.5573 -0.1875 10200TIP3 H287175 2.127 5.759 13.293 0.3610 0.3124 2.2927 10201TIP3 OH287176 6.000 1.259 2.377 0.4146 0.3698 0.0894 10201TIP3 H187177 5.918 1.230 2.336 0.1673 0.3481 0.5934 10201TIP3 H287178 6.064 1.191 2.354 0.2287 0.2531 -0.0826 10202TIP3 OH287179 2.868 2.394 2.862 -0.0625 -0.4729 0.7055 10202TIP3 H187180 2.910 2.472 2.899 1.3594 -0.7871 -0.1601 10202TIP3 H287181 2.868 2.410 2.767 -2.4101 -0.2667 0.6832 10203TIP3 OH287182 1.672 1.364 9.648 0.7345 0.0363 0.6453 10203TIP3 H187183 1.722 1.431 9.694 0.6937 1.2858 -1.0366 10203TIP3 H287184 1.585 1.366 9.690 0.4799 1.6406 0.0983 10204TIP3 OH287185 10.626 9.429 10.310 0.1773 0.2527 0.2663 10204TIP3 H187186 10.722 9.428 10.310 0.1878 0.8871 -0.5879 10204TIP3 H287187 10.602 9.497 10.248 -0.8269 0.8960 1.3057 10205TIP3 OH287188 7.475 3.045 9.422 0.0350 -0.4206 0.2779 10205TIP3 H187189 7.443 3.077 9.507 1.6579 -2.6570 1.8365 10205TIP3 H287190 7.403 2.993 9.387 -0.8847 1.0335 -0.0838 10206TIP3 OH287191 0.812 5.599 11.298 0.3932 0.4880 -0.2428 10206TIP3 H187192 0.872 5.654 11.349 -0.0664 1.4889 -0.7644 10206TIP3 H287193 0.736 5.654 11.283 0.7079 0.4033 -2.4329 10207TIP3 OH287194 0.745 4.805 10.826 0.0894 -1.0150 -0.0136 10207TIP3 H187195 0.764 4.887 10.780 0.6681 -2.4941 -2.6603 10207TIP3 H287196 0.673 4.766 10.776 -0.1218 -2.1584 1.1417 10208TIP3 OH287197 2.156 5.456 9.706 0.0632 0.4450 -1.1041 10208TIP3 H187198 2.221 5.405 9.753 -0.9141 -2.1336 -2.3538 10208TIP3 H287199 2.072 5.422 9.738 -0.6103 0.1617 -3.0322 10209TIP3 OH287200 0.770 9.818 9.727 0.2962 0.0337 -0.1894 10209TIP3 H187201 0.807 9.744 9.776 0.9576 0.9183 0.6687 10209TIP3 H287202 0.689 9.839 9.773 0.0624 -0.1970 -0.4868 10210TIP3 OH287203 2.604 6.278 11.584 0.1107 -0.4286 0.6087 10210TIP3 H187204 2.540 6.241 11.646 -0.3514 0.7405 0.8474 10210TIP3 H287205 2.645 6.350 11.632 1.3972 -0.9459 0.3369 10211TIP3 OH287206 3.515 5.197 2.423 0.2155 0.3211 0.3086 10211TIP3 H187207 3.598 5.188 2.471 0.6972 1.1432 -0.3498 10211TIP3 H287208 3.521 5.133 2.353 -0.4899 -0.8832 1.2978 10212TIP3 OH287209 3.913 4.344 10.471 -0.0010 0.7332 0.1214 10212TIP3 H187210 3.945 4.413 10.414 -0.1005 0.2694 -0.4989 10212TIP3 H287211 3.852 4.389 10.531 -0.2705 1.1329 -0.4456 10213TIP3 OH287212 7.847 2.134 1.700 -0.1577 -0.7516 0.4262 10213TIP3 H187213 7.855 2.164 1.790 -0.0480 -0.7321 0.4103 10213TIP3 H287214 7.803 2.049 1.706 -0.4520 -0.5999 0.4734 10214TIP3 OH287215 9.107 8.768 11.418 0.3692 0.0594 0.4639 10214TIP3 H187216 9.096 8.720 11.501 -0.6818 -1.0443 -0.2688 10214TIP3 H287217 9.196 8.747 11.390 -0.1606 -1.8041 0.0080 10215TIP3 OH287218 3.116 3.660 10.669 0.3921 0.2278 0.8038 10215TIP3 H187219 3.021 3.648 10.678 -0.4172 1.5843 -3.7478 10215TIP3 H287220 3.138 3.720 10.741 -2.6596 1.6323 0.7550 10216TIP3 OH287221 4.806 3.291 0.344 -0.1681 0.1682 0.2874 10216TIP3 H187222 4.895 3.301 0.309 -0.0905 1.9915 0.8989 10216TIP3 H287223 4.791 3.196 0.344 1.7479 -0.1793 0.1224 10217TIP3 OH287224 11.541 9.013 0.263 -0.4947 0.5230 0.0574 10217TIP3 H187225 11.549 8.997 0.357 1.0031 -0.7315 -0.2432 10217TIP3 H287226 11.491 9.095 0.257 1.6355 2.1115 2.0394 10218TIP3 OH287227 1.485 6.523 11.668 0.2295 -0.4215 -0.3431 10218TIP3 H187228 1.568 6.515 11.620 1.6724 2.7215 1.2963 10218TIP3 H287229 1.424 6.559 11.603 0.7058 -0.9285 -1.0881 10219TIP3 OH287230 6.999 10.193 9.439 -0.0445 -0.0474 -0.5535 10219TIP3 H187231 6.989 10.101 9.415 1.2014 -0.3074 -0.1178 10219TIP3 H287232 6.914 10.233 9.417 0.2057 -0.7468 -3.1395 10220TIP3 OH287233 0.842 8.120 5.275 -0.3924 0.1063 -0.7131 10220TIP3 H187234 0.888 8.163 5.347 0.8888 2.7393 -2.8831 10220TIP3 H287235 0.757 8.164 5.272 -0.1175 0.6119 -1.2897 10221TIP3 OH287236 4.939 2.371 13.349 0.0188 0.2833 0.5957 10221TIP3 H187237 4.898 2.288 13.371 2.4647 -1.3464 -0.5001 10221TIP3 H287238 4.903 2.394 13.263 -0.4586 0.2258 0.7782 10222TIP3 OH287239 10.315 2.455 1.414 0.2517 0.1408 -0.0820 10222TIP3 H187240 10.408 2.445 1.392 0.3492 1.5914 -0.4195 10222TIP3 H287241 10.287 2.531 1.364 -1.2071 -0.4459 -0.2061 10223TIP3 OH287242 8.756 6.593 1.423 -0.0440 -0.2287 -0.2533 10223TIP3 H187243 8.790 6.682 1.415 -0.5084 -0.2051 -2.7243 10223TIP3 H287244 8.741 6.565 1.333 -2.9475 -1.6282 0.5637 10224TIP3 OH287245 2.093 1.426 13.231 -0.3218 0.2395 -0.7060 10224TIP3 H187246 2.134 1.477 13.301 -0.2384 -0.3704 -0.3063 10224TIP3 H287247 2.008 1.469 13.217 -0.1127 0.6947 -0.6158 10225TIP3 OH287248 0.375 1.050 11.548 0.2016 -0.1872 -0.0963 10225TIP3 H187249 0.393 1.144 11.543 -1.3305 0.1124 -0.4882 10225TIP3 H287250 0.432 1.019 11.618 0.0287 1.2109 0.7013 10226TIP3 OH287251 1.081 7.537 1.044 0.6351 0.2898 -0.3104 10226TIP3 H187252 1.098 7.446 1.069 0.4879 -0.0663 -1.4462 10226TIP3 H287253 1.143 7.555 0.974 0.0535 0.7775 -0.7096 10227TIP3 OH287254 0.058 8.115 9.840 0.1226 0.0665 -0.6196 10227TIP3 H187255 0.095 8.042 9.790 0.4350 0.0065 -0.3007 10227TIP3 H287256 0.107 8.192 9.810 1.9705 -0.2839 1.2564 10228TIP3 OH287257 4.134 11.226 9.445 -0.0219 0.0855 -0.0681 10228TIP3 H187258 4.096 11.310 9.472 -0.5171 0.5323 -1.9586 10228TIP3 H287259 4.086 11.161 9.495 -0.3983 0.8855 0.6314 10229TIP3 OH287260 10.707 7.276 10.694 0.6062 0.1493 -0.3325 10229TIP3 H187261 10.615 7.255 10.703 0.9312 -1.1960 -0.0125 10229TIP3 H287262 10.712 7.333 10.617 -0.2680 -1.2728 -1.4887 10230TIP3 OH287263 3.953 1.757 9.018 -0.2074 -0.3122 -0.0051 10230TIP3 H187264 3.888 1.772 8.950 0.6746 0.6930 -0.6739 10230TIP3 H287265 4.034 1.736 8.971 -0.0829 -1.7625 0.8081 10231TIP3 OH287266 1.529 1.008 12.736 0.0880 -0.2033 0.4475 10231TIP3 H187267 1.443 1.025 12.699 0.5524 0.4881 -0.3747 10231TIP3 H287268 1.532 0.914 12.750 -1.3981 -0.0533 2.0595 10232TIP3 OH287269 9.139 3.485 12.721 -0.4539 0.2461 -0.0311 10232TIP3 H187270 9.205 3.551 12.699 1.8048 -1.0889 2.2252 10232TIP3 H287271 9.114 3.504 12.811 -0.7046 -1.1995 0.2388 10233TIP3 OH287272 8.697 8.430 8.784 -0.1495 0.1324 0.3886 10233TIP3 H187273 8.656 8.347 8.758 0.0673 0.5787 -1.5875 10233TIP3 H287274 8.690 8.431 8.879 -1.8736 -1.2706 0.3466 10234TIP3 OH287275 0.075 11.181 8.881 -0.4020 -0.2797 0.3067 10234TIP3 H187276 0.010 11.182 8.810 -0.7220 0.7242 0.5972 10234TIP3 H287277 0.036 11.126 8.948 -0.2857 -0.8914 -0.1140 10235TIP3 OH287278 1.104 9.610 12.712 0.0649 -0.4609 -0.5105 10235TIP3 H187279 1.021 9.656 12.701 -0.1459 -0.6170 0.3285 10235TIP3 H287280 1.171 9.679 12.705 -0.2325 -0.0443 0.4676 10236TIP3 OH287281 6.731 9.420 11.281 0.1701 -0.2964 0.2615 10236TIP3 H187282 6.714 9.505 11.240 0.0427 -0.4642 -0.0348 10236TIP3 H287283 6.781 9.442 11.360 -2.4314 0.3351 1.8689 10237TIP3 OH287284 9.096 6.041 12.593 0.1047 0.3766 0.7791 10237TIP3 H187285 9.122 6.078 12.678 -0.0574 0.9806 0.5676 10237TIP3 H287286 9.043 6.109 12.552 2.4390 1.2217 -1.0133 10238TIP3 OH287287 1.198 10.072 11.829 -0.0527 0.7522 0.0330 10238TIP3 H187288 1.177 10.162 11.851 -0.9818 0.4334 0.4916 10238TIP3 H287289 1.155 10.019 11.897 1.3696 0.0105 0.3982 10239TIP3 OH287290 1.604 5.986 8.914 0.5197 -0.0295 0.1149 10239TIP3 H187291 1.691 6.025 8.918 1.5369 -2.1675 0.5342 10239TIP3 H287292 1.619 5.892 8.925 -2.1504 -0.2235 4.2466 10240TIP3 OH287293 5.909 4.852 9.388 0.3137 0.0957 -0.5193 10240TIP3 H187294 5.941 4.942 9.388 -1.3537 0.7215 -1.2478 10240TIP3 H287295 5.887 4.835 9.480 -1.1257 1.1288 -0.6371 10241TIP3 OH287296 8.911 5.462 2.591 0.1623 0.5002 -0.2336 10241TIP3 H187297 8.843 5.452 2.657 -0.7657 -0.6785 -1.3339 10241TIP3 H287298 8.899 5.551 2.558 -2.0599 -0.2483 -1.6606 10242TIP3 OH287299 4.886 0.945 3.478 -0.5656 -0.2876 0.4999 10242TIP3 H187300 4.814 0.992 3.520 -0.7729 -1.2635 1.2621 10242TIP3 H287301 4.913 1.002 3.406 -0.9652 0.8813 1.2539 10243TIP3 OH287302 4.559 0.682 11.086 0.3103 -0.3191 -0.2283 10243TIP3 H187303 4.511 0.765 11.095 -1.2389 -1.2871 0.8781 10243TIP3 H287304 4.572 0.652 11.175 0.4714 -1.4797 -0.6269 10244TIP3 OH287305 4.436 6.364 11.536 0.0698 -0.2617 -0.5347 10244TIP3 H187306 4.372 6.312 11.487 0.2147 -0.6851 -0.2811 10244TIP3 H287307 4.519 6.319 11.522 0.0305 -0.6672 0.4903 10245TIP3 OH287308 5.540 0.806 1.428 -0.3332 0.0511 0.2260 10245TIP3 H187309 5.611 0.752 1.462 -0.2628 -0.0033 -0.0089 10245TIP3 H287310 5.584 0.869 1.371 -0.6978 -1.4740 -1.8432 10246TIP3 OH287311 7.066 0.624 9.941 0.0592 -0.4304 0.2575 10246TIP3 H187312 7.033 0.660 9.859 1.8301 -1.4569 -0.9712 10246TIP3 H287313 6.989 0.584 9.983 -1.0131 0.7794 -0.5078 10247TIP3 OH287314 10.439 3.053 2.188 0.3389 -0.2023 0.0812 10247TIP3 H187315 10.493 3.062 2.267 -0.9544 0.9058 0.8662 10247TIP3 H287316 10.352 3.082 2.214 -0.6052 -1.6396 -1.2480 10248TIP3 OH287317 7.886 0.625 13.090 0.2530 0.4023 -0.1515 10248TIP3 H187318 7.929 0.597 13.010 0.5325 1.4532 -0.3877 10248TIP3 H287319 7.947 0.603 13.160 0.7194 0.9351 -0.3859 10249TIP3 OH287320 8.665 5.816 9.730 -0.1404 -0.1115 -0.3832 10249TIP3 H187321 8.674 5.900 9.775 -0.3181 -0.8608 1.1044 10249TIP3 H287322 8.605 5.835 9.657 0.0734 1.1107 -0.2659 10250TIP3 OH287323 11.615 3.739 3.393 -0.2853 0.1972 -0.6761 10250TIP3 H187324 11.601 3.645 3.394 1.0041 -0.0030 -0.7799 10250TIP3 H287325 11.528 3.776 3.375 -0.9658 -0.9141 0.2747 10251TIP3 OH287326 9.459 8.079 9.181 -0.2135 0.0407 -0.1810 10251TIP3 H187327 9.405 8.009 9.219 -0.5373 1.0225 1.2613 10251TIP3 H287328 9.411 8.159 9.201 0.6241 0.7553 -0.9665 10252TIP3 OH287329 2.040 2.810 1.468 0.6648 0.0479 0.2572 10252TIP3 H187330 2.115 2.842 1.519 1.8940 -1.5858 -0.4062 10252TIP3 H287331 1.966 2.814 1.529 1.5438 0.5918 1.3308 10253TIP3 OH287332 11.152 8.835 9.703 0.5384 0.0539 -0.0462 10253TIP3 H187333 11.168 8.769 9.636 1.5676 0.5679 -0.3269 10253TIP3 H287334 11.066 8.871 9.681 0.5382 -0.3004 -0.6516 10254TIP3 OH287335 5.025 5.196 8.493 0.0788 0.4142 -0.4055 10254TIP3 H187336 4.995 5.106 8.481 -0.6034 0.6247 -0.3190 10254TIP3 H287337 5.079 5.193 8.571 -2.1830 0.5708 1.2716 10255TIP3 OH287338 9.364 1.233 0.165 -0.3195 -0.0652 0.4237 10255TIP3 H187339 9.309 1.241 0.243 -0.8370 0.3741 0.0234 10255TIP3 H287340 9.453 1.224 0.199 -0.7169 -1.9540 1.1312 10256TIP3 OH287341 4.273 0.638 9.666 0.7141 0.0348 -0.0649 10256TIP3 H187342 4.285 0.544 9.658 1.9421 0.1817 -0.1368 10256TIP3 H287343 4.237 0.665 9.581 1.5891 -0.1961 -0.5185 10257TIP3 OH287344 7.290 3.201 1.862 -0.0978 -0.2406 0.0697 10257TIP3 H187345 7.241 3.281 1.844 -2.0999 -1.1548 1.1181 10257TIP3 H287346 7.245 3.134 1.811 0.9323 -0.8859 -0.0108 10258TIP3 OH287347 10.165 5.789 11.238 0.4942 0.3113 -0.5768 10258TIP3 H187348 10.079 5.816 11.207 0.7586 -0.0525 -1.6579 10258TIP3 H287349 10.175 5.700 11.205 0.5939 -0.2938 0.9732 10259TIP3 OH287350 5.748 10.641 10.406 0.4725 0.1038 -0.1794 10259TIP3 H187351 5.750 10.582 10.481 0.7878 0.7962 0.3678 10259TIP3 H287352 5.704 10.720 10.438 0.0277 0.1616 -0.9089 10260TIP3 OH287353 4.044 4.455 11.857 0.4971 0.2469 -0.2015 10260TIP3 H187354 4.057 4.467 11.763 0.4854 -0.0248 -0.2378 10260TIP3 H287355 4.117 4.400 11.884 -0.2563 -0.8446 -0.3079 10261TIP3 OH287356 2.763 2.158 13.145 0.1318 -0.2619 -0.3288 10261TIP3 H187357 2.857 2.141 13.144 0.2832 0.4958 0.2106 10261TIP3 H287358 2.732 2.129 13.059 1.1855 1.2715 -1.2656 10262TIP3 OH287359 0.440 1.145 13.164 0.0293 0.4400 -0.1656 10262TIP3 H187360 0.509 1.195 13.121 0.8076 -2.8529 -3.1939 10262TIP3 H287361 0.382 1.118 13.093 -1.4479 -1.2142 1.5588 10263TIP3 OH287362 7.739 0.850 12.956 0.0842 -0.3448 0.0001 10263TIP3 H187363 7.794 0.816 13.027 1.0067 0.3685 -0.3636 10263TIP3 H287364 7.799 0.864 12.883 -0.5178 0.7596 -0.3064 10264TIP3 OH287365 7.217 2.684 12.153 0.0057 -0.3388 -0.6092 10264TIP3 H187366 7.178 2.710 12.237 2.1085 -1.1481 0.6989 10264TIP3 H287367 7.281 2.753 12.134 2.2288 -1.9802 0.4627 10265TIP3 OH287368 11.442 5.720 11.434 -0.1343 0.1518 0.3672 10265TIP3 H187369 11.513 5.687 11.489 1.1952 1.8800 -0.2134 10265TIP3 H287370 11.463 5.690 11.346 -1.7038 -1.7208 0.5460 10266TIP3 OH287371 3.550 1.123 9.329 -0.7805 -0.5710 -0.0924 10266TIP3 H187372 3.467 1.152 9.292 -0.3305 1.3575 0.2712 10266TIP3 H287373 3.538 1.130 9.423 0.3376 1.6619 -0.0371 10267TIP3 OH287374 2.800 7.362 1.553 0.1166 -0.5347 0.5344 10267TIP3 H187375 2.793 7.427 1.483 -0.8870 -1.0341 0.1555 10267TIP3 H287376 2.849 7.406 1.622 4.2197 -1.0902 -1.7044 10268TIP3 OH287377 2.889 0.784 11.186 0.1291 0.9251 0.0593 10268TIP3 H187378 2.956 0.803 11.252 -1.0726 1.2049 1.2526 10268TIP3 H287379 2.933 0.727 11.123 1.7844 1.9685 0.2087 10269TIP3 OH287380 3.913 10.348 9.391 -0.2291 -0.1839 -0.1292 10269TIP3 H187381 3.922 10.373 9.299 -3.1343 1.7585 -0.0223 10269TIP3 H287382 3.862 10.419 9.430 -0.1721 -1.5704 2.7075 10270TIP3 OH287383 2.586 3.470 9.182 0.5742 0.7320 0.1784 10270TIP3 H187384 2.553 3.416 9.110 0.7563 0.0570 0.5919 10270TIP3 H287385 2.634 3.540 9.138 -0.1775 0.9066 -0.3821 10271TIP3 OH287386 9.919 3.607 1.102 0.3305 -0.4727 0.3910 10271TIP3 H187387 9.938 3.514 1.095 -1.2695 -0.7070 -2.3360 10271TIP3 H287388 9.839 3.612 1.155 0.5343 -0.6114 0.7144 10272TIP3 OH287389 9.822 5.331 8.899 -0.5245 -0.5956 -0.3301 10272TIP3 H187390 9.901 5.382 8.918 -0.9611 -0.8836 2.7495 10272TIP3 H287391 9.781 5.377 8.825 1.1215 1.1291 -0.2524 10273TIP3 OH287392 3.062 7.269 3.644 -0.4502 -0.0971 0.0490 10273TIP3 H187393 3.095 7.231 3.726 -1.0061 0.2633 0.4481 10273TIP3 H287394 3.039 7.193 3.591 -0.8370 -0.3377 0.5472 10274TIP3 OH287395 7.207 2.726 12.636 0.6688 0.6833 0.0407 10274TIP3 H187396 7.291 2.752 12.674 -0.1074 1.5413 1.2288 10274TIP3 H287397 7.154 2.701 12.711 0.2363 -1.0320 -0.8002 10275TIP3 OH287398 5.428 3.028 1.582 0.3342 0.0494 0.1207 10275TIP3 H187399 5.506 2.999 1.630 0.1233 2.2441 1.9935 10275TIP3 H287400 5.375 3.074 1.648 -0.9802 1.4721 -1.7927 10276TIP3 OH287401 9.373 0.892 12.987 0.0494 0.1522 -0.4698 10276TIP3 H187402 9.437 0.823 12.973 -0.8062 -0.6405 -0.6174 10276TIP3 H287403 9.385 0.952 12.913 0.0074 -0.4799 -0.9984 10277TIP3 OH287404 2.441 6.076 11.456 -0.0939 -0.2006 0.5748 10277TIP3 H187405 2.484 6.151 11.414 -0.4472 -0.2742 0.0732 10277TIP3 H287406 2.439 6.009 11.388 0.3674 -0.7302 1.0718 10278TIP3 OH287407 4.215 5.567 12.302 -0.2932 0.5984 -0.1613 10278TIP3 H187408 4.197 5.504 12.372 -2.4075 0.3463 -0.8688 10278TIP3 H287409 4.131 5.580 12.259 0.7259 1.6260 -1.9593 10279TIP3 OH287410 5.449 8.881 12.658 0.2990 -0.2563 0.1550 10279TIP3 H187411 5.514 8.900 12.590 0.8390 2.0102 1.1858 10279TIP3 H287412 5.365 8.888 12.613 0.5857 2.3505 -0.1722 10280TIP3 OH287413 7.709 10.520 11.332 -0.4440 0.1521 -0.8099 10280TIP3 H187414 7.632 10.465 11.317 -0.2841 -0.1109 -0.6856 10280TIP3 H287415 7.777 10.458 11.360 -0.1021 0.3325 -1.2119 10281TIP3 OH287416 8.449 3.199 8.146 0.5485 -0.0007 -0.4418 10281TIP3 H187417 8.510 3.136 8.184 -0.9917 -0.6863 1.0069 10281TIP3 H287418 8.386 3.146 8.098 1.8676 0.7928 -3.2462 10282TIP3 OH287419 9.775 9.751 10.241 -0.2730 -0.5595 0.3226 10282TIP3 H187420 9.761 9.656 10.238 0.6832 -0.7129 0.5750 10282TIP3 H287421 9.870 9.762 10.240 -0.3195 0.3350 1.7910 10283TIP3 OH287422 1.681 2.098 3.266 0.3383 -0.1159 -0.0343 10283TIP3 H187423 1.590 2.121 3.287 0.9337 0.4235 2.2796 10283TIP3 H287424 1.706 2.158 3.196 0.0381 2.4620 1.9327 10284TIP3 OH287425 2.261 5.721 9.613 -0.4632 -0.7079 -0.5308 10284TIP3 H187426 2.205 5.730 9.536 -0.5525 0.0454 -0.3864 10284TIP3 H287427 2.227 5.644 9.659 -0.3619 -1.2111 -1.2752 10285TIP3 OH287428 4.046 4.405 10.827 0.2951 0.5762 0.3657 10285TIP3 H187429 4.094 4.465 10.769 -1.4745 1.8010 0.1024 10285TIP3 H287430 4.074 4.318 10.798 1.2828 1.2150 -0.7064 10286TIP3 OH287431 0.265 10.838 11.408 -0.4405 0.0902 0.5397 10286TIP3 H187432 0.355 10.811 11.425 -0.0580 0.5848 -0.5748 10286TIP3 H287433 0.269 10.880 11.322 -1.6206 0.6921 0.7615 10287TIP3 OH287434 7.324 11.363 11.448 0.2217 0.0039 -0.2887 10287TIP3 H187435 7.274 11.393 11.524 1.1170 0.9976 -0.0604 10287TIP3 H287436 7.294 11.419 11.376 1.1876 0.8259 -0.0817 10288TIP3 OH287437 3.572 3.293 10.122 0.3826 -0.4656 0.4783 10288TIP3 H187438 3.511 3.355 10.080 -0.3600 -0.5788 1.3531 10288TIP3 H287439 3.623 3.347 10.182 1.7341 -0.2311 -0.8099 10289TIP3 OH287440 10.970 5.265 12.870 0.3961 0.3377 -0.2733 10289TIP3 H187441 11.035 5.314 12.817 2.7237 -0.0685 2.0066 10289TIP3 H287442 10.964 5.180 12.827 2.2377 0.0135 0.0306 10290TIP3 OH287443 6.223 5.746 10.632 -0.7282 0.4821 0.2025 10290TIP3 H187444 6.150 5.692 10.600 -1.8049 1.4185 1.0126 10290TIP3 H287445 6.209 5.831 10.591 0.1504 0.5626 0.0531 10291TIP3 OH287446 0.909 5.412 4.256 -0.0071 0.9773 0.3769 10291TIP3 H187447 0.934 5.345 4.192 -1.0774 0.5664 0.3809 10291TIP3 H287448 0.942 5.379 4.339 0.0939 0.8026 0.2682 10292TIP3 OH287449 10.137 8.253 12.815 0.3215 -0.2686 -0.7921 10292TIP3 H187450 10.211 8.248 12.876 -0.4678 0.2181 0.2592 10292TIP3 H287451 10.146 8.176 12.759 0.4690 -1.3520 0.6651 10293TIP3 OH287452 2.800 9.497 9.530 -0.2146 -0.1615 -0.0175 10293TIP3 H187453 2.728 9.437 9.549 1.5947 -2.4196 0.1905 10293TIP3 H287454 2.819 9.484 9.437 1.0233 -0.9723 0.3163 10294TIP3 OH287455 3.339 8.695 3.805 0.1392 -0.3673 -0.1511 10294TIP3 H187456 3.348 8.783 3.842 -0.2549 -0.7823 0.9880 10294TIP3 H287457 3.359 8.706 3.712 0.6377 0.8194 0.0747 10295TIP3 OH287458 10.882 2.184 9.429 0.5115 -0.1895 0.3750 10295TIP3 H187459 10.840 2.166 9.513 -1.3005 0.9961 -0.2072 10295TIP3 H287460 10.815 2.164 9.364 1.4068 0.2212 -0.7105 10296TIP3 OH287461 2.737 4.622 4.479 -0.3351 0.1397 0.1562 10296TIP3 H187462 2.799 4.554 4.507 -0.3031 0.7116 1.5349 10296TIP3 H287463 2.782 4.666 4.406 0.7053 0.2751 0.8577 10297TIP3 OH287464 2.177 6.139 10.412 0.1584 0.2833 -0.5302 10297TIP3 H187465 2.246 6.147 10.347 1.4187 -1.4862 0.5236 10297TIP3 H287466 2.185 6.219 10.465 0.7905 0.5244 -0.9760 10298TIP3 OH287467 6.491 9.405 1.146 -0.0347 0.0207 -0.5411 10298TIP3 H187468 6.545 9.483 1.134 -0.3743 0.7292 1.9369 10298TIP3 H287469 6.545 9.345 1.197 -0.7975 -0.1768 0.0521 10299TIP3 OH287470 1.601 1.729 13.353 -0.0827 0.0723 0.3903 10299TIP3 H187471 1.551 1.762 13.427 2.1613 -0.0223 2.0548 10299TIP3 H287472 1.688 1.712 13.389 0.7581 -1.1224 -2.0097 10300TIP3 OH287473 8.165 9.618 1.220 -0.1144 0.0405 -0.0455 10300TIP3 H187474 8.247 9.643 1.263 1.1156 0.4647 -2.4235 10300TIP3 H287475 8.184 9.533 1.182 -0.8159 0.0921 -0.5177 10301TIP3 OH287476 4.693 3.092 0.757 0.1375 -0.2342 -0.5998 10301TIP3 H187477 4.781 3.097 0.795 0.0036 -0.0540 -0.3193 10301TIP3 H287478 4.653 3.176 0.777 -0.3849 -0.6098 -0.0326 10302TIP3 OH287479 4.995 7.912 12.219 -0.1985 -0.0411 -0.5132 10302TIP3 H187480 5.008 7.857 12.142 0.7861 1.4196 -1.4391 10302TIP3 H287481 4.911 7.956 12.203 -0.0580 0.1634 -0.6882 10303TIP3 OH287482 3.372 9.289 12.596 0.0303 0.3465 0.3239 10303TIP3 H187483 3.455 9.334 12.583 -0.1021 0.9935 1.5563 10303TIP3 H287484 3.351 9.303 12.688 -0.6380 -1.2121 0.4401 10304TIP3 OH287485 3.696 2.327 1.185 0.0675 -0.3477 -0.2697 10304TIP3 H187486 3.743 2.321 1.102 1.9875 0.8275 0.6759 10304TIP3 H287487 3.741 2.265 1.243 -0.6199 -0.4283 0.1953 10305TIP3 OH287488 8.320 9.991 11.848 -0.2963 -0.1548 -0.0844 10305TIP3 H187489 8.360 9.904 11.846 -1.4382 -0.8750 2.9648 10305TIP3 H287490 8.369 10.038 11.915 -1.6126 0.4926 0.4626 10306TIP3 OH287491 10.229 2.240 4.107 0.5375 -0.2158 -0.1490 10306TIP3 H187492 10.221 2.253 4.013 -0.4167 -0.1622 -0.0694 10306TIP3 H287493 10.141 2.217 4.136 0.2272 2.2391 1.1289 10307TIP3 OH287494 2.214 2.771 10.821 0.0581 -0.1946 0.0264 10307TIP3 H187495 2.213 2.845 10.882 2.3023 -2.2778 2.8770 10307TIP3 H287496 2.297 2.780 10.774 0.1870 -0.7242 0.1479 10308TIP3 OH287497 11.410 11.411 13.451 -0.1552 0.0454 -0.2214 10308TIP3 H187498 11.372 11.427 13.364 -0.5521 -2.2742 -0.5271 10308TIP3 H287499 11.338 11.430 13.512 -0.4245 0.0020 -0.5225 10309TIP3 OH287500 0.525 7.334 9.949 -0.6771 0.3736 -0.7836 10309TIP3 H187501 0.618 7.354 9.954 -0.3272 -1.4713 1.4647 10309TIP3 H287502 0.489 7.362 10.033 -1.2216 -2.7863 0.1680 10310TIP3 OH287503 6.657 0.848 1.110 -0.1823 0.2944 0.4847 10310TIP3 H187504 6.623 0.765 1.074 -0.4939 -0.6830 2.8375 10310TIP3 H287505 6.601 0.865 1.186 -0.3385 2.8978 -0.1407 10311TIP3 OH287506 3.480 7.284 9.715 0.0154 -0.3098 -0.5811 10311TIP3 H187507 3.459 7.190 9.719 0.6271 -0.5383 -1.9801 10311TIP3 H287508 3.456 7.310 9.626 -1.2380 1.1660 0.1444 10312TIP3 OH287509 2.743 9.124 10.599 0.1871 -0.3230 -0.2288 10312TIP3 H187510 2.794 9.046 10.622 0.1848 -0.3901 -0.4437 10312TIP3 H287511 2.753 9.182 10.674 -0.0180 -0.6307 0.0442 10313TIP3 OH287512 2.981 8.531 11.012 -0.0439 -0.3422 -0.5342 10313TIP3 H187513 2.891 8.548 10.984 -0.4322 -0.0160 0.8436 10313TIP3 H287514 3.033 8.598 10.968 -0.5606 -0.1114 -0.8079 10314TIP3 OH287515 5.096 3.195 9.540 0.0026 -0.4413 -0.8378 10314TIP3 H187516 5.129 3.107 9.522 -0.2100 -0.8479 0.6110 10314TIP3 H287517 5.130 3.216 9.627 -3.4116 -0.8890 0.7729 10315TIP3 OH287518 9.178 9.698 9.507 0.3859 -0.1244 0.8868 10315TIP3 H187519 9.123 9.716 9.583 1.8231 1.2878 1.6517 10315TIP3 H287520 9.250 9.761 9.514 1.2551 -0.8450 -0.9326 10316TIP3 OH287521 1.946 7.868 10.647 0.5747 -0.2655 -0.3019 10316TIP3 H187522 1.924 7.954 10.682 -1.1586 -0.2131 -1.3911 10316TIP3 H287523 1.936 7.808 10.721 -2.2755 -0.0509 -0.4050 10317TIP3 OH287524 5.238 3.530 12.923 -0.0445 0.0223 -0.4691 10317TIP3 H187525 5.159 3.569 12.886 0.9722 0.5901 -2.1644 10317TIP3 H287526 5.222 3.435 12.920 -0.3465 0.0940 -1.5897 10318TIP3 OH287527 3.087 1.140 13.448 0.0838 0.1291 -0.0297 10318TIP3 H187528 3.095 1.059 13.500 -1.5151 -0.6295 -0.8959 10318TIP3 H287529 3.081 1.109 13.358 0.3304 1.2832 -0.4469 10319TIP3 OH287530 8.152 6.606 12.540 0.2731 0.7020 -0.7054 10319TIP3 H187531 8.170 6.698 12.519 1.6626 1.3581 2.7654 10319TIP3 H287532 8.077 6.609 12.599 0.7874 -0.2942 0.0292 10320TIP3 OH287533 4.207 6.229 8.381 0.1992 0.9199 -0.2958 10320TIP3 H187534 4.240 6.314 8.351 -0.0709 0.9050 -0.6454 10320TIP3 H287535 4.284 6.172 8.382 0.5329 1.3704 0.7077 10321TIP3 OH287536 7.494 0.305 11.209 0.7063 -0.3802 -0.3015 10321TIP3 H187537 7.511 0.319 11.302 0.0975 0.7326 -0.3369 10321TIP3 H287538 7.439 0.379 11.183 -0.8492 -1.7569 -1.0761 10322TIP3 OH287539 5.319 7.291 4.239 0.1408 -0.5116 -0.3019 10322TIP3 H187540 5.401 7.247 4.214 0.1070 -0.5487 -0.3471 10322TIP3 H287541 5.334 7.319 4.330 0.1250 -0.7065 -0.2381 10323TIP3 OH287542 11.406 8.988 13.245 -0.4963 -0.1585 0.5768 10323TIP3 H187543 11.481 9.009 13.301 -0.3152 0.1444 0.2266 10323TIP3 H287544 11.438 8.920 13.186 -0.5038 -0.0473 0.4439 10324TIP3 OH287545 9.958 4.087 11.811 -0.2795 0.2221 -0.0902 10324TIP3 H187546 9.948 4.134 11.728 -0.9076 -0.8389 -0.6547 10324TIP3 H287547 9.872 4.048 11.826 0.0310 -0.1714 0.6948 10325TIP3 OH287548 2.388 8.005 3.257 0.0649 0.1427 -0.0431 10325TIP3 H187549 2.387 8.098 3.281 0.4796 0.3724 -0.8771 10325TIP3 H287550 2.458 7.967 3.309 0.7666 0.5764 -0.6403 10326TIP3 OH287551 1.010 3.339 12.913 0.0130 0.4579 0.6575 10326TIP3 H187552 0.972 3.425 12.896 1.1755 0.7730 -0.5568 10326TIP3 H287553 1.053 3.348 12.998 -1.0343 0.6527 1.1706 10327TIP3 OH287554 1.138 8.753 3.108 0.4607 0.1431 -0.5451 10327TIP3 H187555 1.129 8.787 3.019 -0.4830 -1.7798 -1.2629 10327TIP3 H287556 1.048 8.731 3.133 0.7967 0.1120 0.6605 10328TIP3 OH287557 2.229 2.929 12.939 -0.3460 0.0743 0.8478 10328TIP3 H187558 2.269 2.959 12.858 0.1067 1.5737 1.5918 10328TIP3 H287559 2.135 2.925 12.920 -0.1243 -1.0639 -0.1701 10329TIP3 OH287560 7.937 2.387 9.341 -0.6312 0.3484 -0.1437 10329TIP3 H187561 7.966 2.394 9.432 -0.8544 0.7352 -0.1029 10329TIP3 H287562 7.850 2.428 9.339 -1.2669 -0.9376 -0.2311 10330TIP3 OH287563 0.598 7.896 12.613 0.2287 0.0427 0.1393 10330TIP3 H187564 0.546 7.825 12.575 0.2146 0.3862 -0.4942 10330TIP3 H287565 0.534 7.965 12.631 0.0565 -0.5096 1.8079 10331TIP3 OH287566 3.270 2.009 1.589 -0.3049 0.6509 0.3888 10331TIP3 H187567 3.244 1.925 1.627 1.6910 -0.8884 -1.3765 10331TIP3 H287568 3.293 2.063 1.665 -1.7230 -0.3161 1.5722 10332TIP3 OH287569 0.636 10.653 12.187 -0.2907 0.2677 -0.0005 10332TIP3 H187570 0.618 10.708 12.263 -1.7945 -1.3724 0.9168 10332TIP3 H287571 0.647 10.714 12.115 1.4586 1.9130 1.5425 10333TIP3 OH287572 5.362 10.581 1.026 0.6384 -0.4274 0.1203 10333TIP3 H187573 5.353 10.672 1.053 -1.2235 0.2109 -2.3120 10333TIP3 H287574 5.433 10.581 0.961 1.1749 -0.8758 0.6951 10334TIP3 OH287575 2.860 4.373 8.790 0.0286 -0.5627 -0.0070 10334TIP3 H187576 2.867 4.414 8.704 1.2634 -0.6408 0.0341 10334TIP3 H287577 2.797 4.302 8.779 0.3113 -0.6846 -0.8972 10335TIP3 OH287578 0.636 1.312 13.007 -0.3350 -0.3963 -0.0659 10335TIP3 H187579 0.583 1.391 12.999 1.4886 0.9757 0.8333 10335TIP3 H287580 0.726 1.343 13.003 0.4375 -2.5312 -0.4269 10336TIP3 OH287581 3.343 9.956 4.396 0.7382 -0.6090 0.1703 10336TIP3 H187582 3.394 9.878 4.417 -0.3136 -1.3387 0.0933 10336TIP3 H287583 3.255 9.923 4.378 0.4437 0.5254 -0.5652 10337TIP3 OH287584 7.548 9.557 2.291 -0.0315 0.3913 0.1655 10337TIP3 H187585 7.602 9.632 2.317 -0.5467 0.3980 1.2949 10337TIP3 H287586 7.605 9.504 2.236 1.5811 -0.2546 2.3448 10338TIP3 OH287587 4.282 1.991 3.014 -0.6384 -0.1444 -0.3824 10338TIP3 H187588 4.309 1.993 3.106 -2.4944 -0.1454 0.2004 10338TIP3 H287589 4.317 1.908 2.981 -0.5998 -0.5119 0.5382 10339TIP3 OH287590 2.293 2.798 12.286 0.0911 -0.5082 0.0324 10339TIP3 H187591 2.205 2.775 12.316 -0.2145 2.2448 1.5437 10339TIP3 H287592 2.352 2.751 12.345 -0.4727 0.6883 1.6222 10340TIP3 OH287593 11.227 3.640 10.113 -0.6462 -0.9772 -0.5327 10340TIP3 H187594 11.242 3.633 10.018 -0.4044 -0.7187 -0.5158 10340TIP3 H287595 11.172 3.718 10.122 0.6134 -0.1000 -0.3342 10341TIP3 OH287596 8.164 3.791 2.288 0.3951 0.0099 0.5584 10341TIP3 H187597 8.205 3.847 2.222 -0.3740 -0.2463 -0.1544 10341TIP3 H287598 8.095 3.846 2.327 -1.2186 -0.7993 -1.0324 10342TIP3 OH287599 8.756 2.282 12.465 -0.9709 -0.0754 -0.1898 10342TIP3 H187600 8.770 2.376 12.460 0.0848 -0.0362 2.1281 10342TIP3 H287601 8.833 2.243 12.424 -1.3253 0.0378 -0.9887 10343TIP3 OH287602 2.139 11.073 10.916 -0.3024 0.3058 -0.3655 10343TIP3 H187603 2.055 11.111 10.943 -1.1400 -1.6211 -0.0667 10343TIP3 H287604 2.161 11.118 10.834 -0.2739 2.6707 0.8385 10344TIP3 OH287605 3.849 1.115 3.416 0.0341 0.7748 0.6446 10344TIP3 H187606 3.826 1.022 3.413 0.3347 0.7055 -1.2536 10344TIP3 H287607 3.931 1.120 3.365 0.7957 1.8865 1.9291 10345TIP3 OH287608 5.780 4.900 2.740 -0.4987 0.0412 0.4822 10345TIP3 H187609 5.856 4.948 2.773 -0.1171 -0.2743 0.0756 10345TIP3 H287610 5.705 4.944 2.778 -0.0955 0.1495 1.1659 10346TIP3 OH287611 1.327 4.307 10.343 -0.9793 -0.5500 -0.2664 10346TIP3 H187612 1.381 4.250 10.397 -2.1598 -1.2940 0.1662 10346TIP3 H287613 1.384 4.332 10.270 0.2208 -0.5827 0.6268 10347TIP3 OH287614 4.297 2.225 12.896 -0.4175 0.1285 -0.0968 10347TIP3 H187615 4.346 2.153 12.934 0.1969 1.6715 2.2243 10347TIP3 H287616 4.224 2.184 12.851 -0.8391 -1.8897 2.2659 10348TIP3 OH287617 5.276 1.300 8.955 -0.1970 0.2080 0.1183 10348TIP3 H187618 5.183 1.305 8.934 -0.7261 -0.7451 2.1111 10348TIP3 H287619 5.312 1.238 8.891 -0.8368 0.7675 -0.8203 10349TIP3 OH287620 1.835 5.901 9.213 0.2227 -0.1903 0.3962 10349TIP3 H187621 1.782 5.976 9.186 0.5132 -0.1375 -0.0296 10349TIP3 H287622 1.873 5.868 9.132 1.3946 0.1880 0.7720 10350TIP3 OH287623 5.871 9.973 2.898 0.0490 -0.5634 0.2878 10350TIP3 H187624 5.855 9.991 2.991 1.6702 -0.4375 0.5855 10350TIP3 H287625 5.856 10.056 2.854 -3.2381 -1.1996 0.0058 10351TIP3 OH287626 10.325 10.158 3.687 -0.7807 0.4980 -0.5054 10351TIP3 H187627 10.245 10.176 3.736 -1.9738 0.0706 -2.2160 10351TIP3 H287628 10.338 10.063 3.695 -0.5589 0.5326 -0.4242 10352TIP3 OH287629 3.670 3.782 2.363 -0.4680 -0.2417 -0.2569 10352TIP3 H187630 3.761 3.784 2.391 -0.8108 -2.0805 1.1491 10352TIP3 H287631 3.624 3.837 2.426 -0.7085 -1.5748 0.7832 10353TIP3 OH287632 10.462 5.775 1.350 -0.2452 -0.1924 0.1016 10353TIP3 H187633 10.418 5.721 1.415 -0.4024 -1.0734 -0.6939 10353TIP3 H287634 10.548 5.793 1.387 -0.4864 -0.3236 0.7245 10354TIP3 OH287635 10.795 2.805 10.959 0.3355 0.1016 -0.1639 10354TIP3 H187636 10.869 2.745 10.961 -0.4871 -0.9238 0.1317 10354TIP3 H287637 10.828 2.885 11.000 1.7860 0.2925 -1.6187 10355TIP3 OH287638 10.544 10.050 13.288 -0.2046 0.6413 -0.3526 10355TIP3 H187639 10.612 10.022 13.349 -0.8787 -1.9077 -0.6817 10355TIP3 H287640 10.571 10.139 13.262 1.9228 0.4653 0.9824 10356TIP3 OH287641 7.644 2.738 1.292 -0.0163 -0.2085 0.4348 10356TIP3 H187642 7.628 2.651 1.329 0.6392 0.7357 3.1406 10356TIP3 H287643 7.588 2.797 1.343 0.1933 1.1022 -0.7770 10357TIP3 OH287644 4.478 9.563 1.821 0.9457 0.7318 -0.2791 10357TIP3 H187645 4.509 9.473 1.810 0.0160 0.4291 -0.4630 10357TIP3 H287646 4.518 9.592 1.903 -0.5089 -0.6312 0.9779 10358TIP3 OH287647 5.484 10.525 10.385 0.0061 -0.1520 -0.3464 10358TIP3 H187648 5.572 10.563 10.382 -1.0415 2.4876 -0.6885 10358TIP3 H287649 5.494 10.438 10.347 2.2859 0.4329 -1.2662 10359TIP3 OH287650 11.102 5.928 9.138 -0.1077 0.2302 -0.4208 10359TIP3 H187651 11.135 5.897 9.223 0.9524 -1.3339 -1.3447 10359TIP3 H287652 11.172 5.983 9.103 -0.3873 0.5667 -0.4635 10360TIP3 OH287653 7.498 6.321 3.229 -0.8336 -0.0816 -0.3262 10360TIP3 H187654 7.569 6.274 3.272 1.6147 2.4870 -1.2220 10360TIP3 H287655 7.481 6.272 3.149 0.8853 -0.1146 -0.7240 10361TIP3 OH287656 3.645 9.639 4.933 0.1471 -0.3833 -0.2546 10361TIP3 H187657 3.606 9.661 5.017 1.3895 1.6268 -0.1335 10361TIP3 H287658 3.728 9.687 4.932 -0.9252 1.7220 -3.6061 10362TIP3 OH287659 9.270 1.677 1.985 0.1511 0.2190 0.3142 10362TIP3 H187660 9.221 1.748 2.025 0.5487 0.7511 -0.1190 10362TIP3 H287661 9.214 1.600 1.993 -0.8500 0.8619 -0.3910 10363TIP3 OH287662 4.993 1.170 1.804 -0.6117 0.6482 0.6794 10363TIP3 H187663 5.066 1.211 1.758 -1.6581 1.5801 -0.2359 10363TIP3 H287664 4.915 1.205 1.761 -1.5962 -1.2163 0.8411 10364TIP3 OH287665 4.415 5.904 9.450 0.0124 0.7043 1.0745 10364TIP3 H187666 4.386 5.922 9.540 -0.8397 0.2550 0.9022 10364TIP3 H287667 4.441 5.812 9.452 -1.6606 0.1839 0.4686 10365TIP3 OH287668 4.798 0.803 2.720 0.0558 0.2801 0.4422 10365TIP3 H187669 4.716 0.755 2.715 0.4763 -0.3846 -3.4308 10365TIP3 H287670 4.771 0.894 2.733 -1.3140 0.0301 -0.3867 10366TIP3 OH287671 6.829 0.178 11.896 0.2989 0.2985 0.6325 10366TIP3 H187672 6.788 0.193 11.811 -0.2092 1.7367 1.1086 10366TIP3 H287673 6.906 0.124 11.877 1.0439 1.8171 -0.9452 10367TIP3 OH287674 1.524 1.110 10.282 0.4646 0.1220 0.3089 10367TIP3 H187675 1.514 1.178 10.216 0.9403 -0.8901 -0.8389 10367TIP3 H287676 1.452 1.049 10.265 1.6326 -1.0834 -0.4612 10368TIP3 OH287677 5.726 5.835 4.501 0.2253 0.5471 0.3739 10368TIP3 H187678 5.784 5.804 4.431 0.2072 0.3712 0.4351 10368TIP3 H287679 5.742 5.929 4.506 -1.1494 0.8982 -1.1443 10369TIP3 OH287680 8.909 0.982 10.258 0.1048 0.1003 -0.4661 10369TIP3 H187681 8.910 1.022 10.171 -0.6651 -0.1684 -0.6076 10369TIP3 H287682 8.853 0.905 10.248 0.6654 -0.3844 0.0744 10370TIP3 OH287683 6.163 5.006 9.545 -0.0780 0.0463 0.0804 10370TIP3 H187684 6.245 5.054 9.556 0.2630 -0.0980 -1.5520 10370TIP3 H287685 6.111 5.061 9.487 -1.7632 0.8254 2.2229 10371TIP3 OH287686 9.276 8.318 11.357 -0.0013 -0.2005 0.2280 10371TIP3 H187687 9.227 8.263 11.296 -1.0384 0.4060 0.4761 10371TIP3 H287688 9.366 8.316 11.325 -0.0654 -1.7804 0.0643 10372TIP3 OH287689 9.275 7.385 1.091 -0.2260 0.0738 -0.7569 10372TIP3 H187690 9.334 7.461 1.095 1.1563 -0.9875 -0.0433 10372TIP3 H287691 9.270 7.364 0.997 -1.7507 1.8492 -1.1232 10373TIP3 OH287692 8.709 3.265 9.298 -0.2899 -0.3053 0.3724 10373TIP3 H187693 8.782 3.206 9.279 -1.0620 -0.9895 -0.5243 10373TIP3 H287694 8.697 3.316 9.218 -0.9627 -0.3829 0.4185 10374TIP3 OH287695 6.539 4.372 11.405 -0.0471 -0.5657 0.0745 10374TIP3 H187696 6.449 4.368 11.437 -0.2765 2.8840 0.2219 10374TIP3 H287697 6.531 4.392 11.312 0.6339 -2.5412 -0.4555 10375TIP3 OH287698 1.896 2.113 2.784 -0.5498 -0.2343 0.6133 10375TIP3 H187699 1.960 2.155 2.727 -1.5638 -1.0019 -1.1537 10375TIP3 H287700 1.945 2.042 2.827 0.2560 0.4368 0.8351 10376TIP3 OH287701 2.296 0.849 4.502 -0.0143 -0.0928 -0.3840 10376TIP3 H187702 2.299 0.918 4.435 -1.4256 0.1532 -0.2247 10376TIP3 H287703 2.231 0.881 4.565 -1.0914 -1.7935 -0.5735 10377TIP3 OH287704 5.861 11.214 1.516 0.2320 -0.1298 -0.0570 10377TIP3 H187705 5.911 11.143 1.556 0.8486 0.6302 0.5452 10377TIP3 H287706 5.773 11.177 1.503 0.2175 -0.6344 1.3336 10378TIP3 OH287707 2.972 5.318 12.333 -0.0499 0.1099 -0.2359 10378TIP3 H187708 2.990 5.339 12.241 -0.6019 -0.6945 -0.5407 10378TIP3 H287709 2.932 5.231 12.330 1.2894 -0.5858 0.8994 10379TIP3 OH287710 8.814 1.390 10.431 -0.0710 0.0251 -0.6409 10379TIP3 H187711 8.761 1.399 10.511 -1.3388 -2.3618 -1.1345 10379TIP3 H287712 8.896 1.350 10.462 0.9396 2.3386 -0.1005 10380TIP3 OH287713 5.420 4.035 12.407 0.2807 0.0064 -0.4965 10380TIP3 H187714 5.417 4.008 12.316 -2.6309 0.7849 -0.7439 10380TIP3 H287715 5.424 4.131 12.404 0.3893 0.0300 0.1833 10381TIP3 OH287716 5.921 1.209 0.795 0.0369 0.1294 0.3833 10381TIP3 H187717 5.852 1.234 0.857 -0.0298 0.0008 0.3611 10381TIP3 H287718 5.887 1.130 0.752 1.4550 -1.7442 2.4881 10382TIP3 OH287719 6.021 4.128 9.741 -0.0871 0.1459 0.1479 10382TIP3 H187720 5.927 4.146 9.738 -0.3702 -1.1832 0.3898 10382TIP3 H287721 6.061 4.213 9.755 -1.1239 1.0475 -1.8229 10383TIP3 OH287722 4.602 6.627 1.265 0.2678 0.2415 -0.0787 10383TIP3 H187723 4.566 6.549 1.221 1.1616 -2.1744 3.1317 10383TIP3 H287724 4.669 6.659 1.205 -0.7509 -0.8343 -1.9147 10384TIP3 OH287725 3.114 1.207 10.866 0.2126 0.0577 0.2029 10384TIP3 H187726 3.148 1.264 10.935 0.7228 -2.0312 1.7822 10384TIP3 H287727 3.193 1.165 10.831 -0.1232 0.5427 -1.1784 10385TIP3 OH287728 4.242 6.298 10.300 -0.4210 -0.1088 0.2187 10385TIP3 H187729 4.267 6.208 10.278 -0.3131 -0.7087 2.5379 10385TIP3 H287730 4.161 6.313 10.251 -2.5794 -2.8949 2.6098 10386TIP3 OH287731 8.535 5.661 4.157 0.1828 0.1998 -0.3187 10386TIP3 H187732 8.499 5.749 4.147 -1.8238 -0.5545 -0.1551 10386TIP3 H287733 8.539 5.647 4.252 0.1892 -0.0000 -0.3469 10387TIP3 OH287734 4.532 10.870 13.022 -0.0750 0.1652 -0.2444 10387TIP3 H187735 4.537 10.945 12.963 0.0931 -1.0012 -1.7666 10387TIP3 H287736 4.587 10.803 12.981 -0.4520 -0.9126 0.9274 10388TIP3 OH287737 4.507 5.828 9.946 -0.5513 0.0425 0.1156 10388TIP3 H187738 4.431 5.803 9.998 1.1001 -0.1634 2.6215 10388TIP3 H287739 4.582 5.794 9.995 1.2383 1.4502 -1.4775 10389TIP3 OH287740 9.583 8.806 9.011 -0.4086 0.6605 0.1544 10389TIP3 H187741 9.570 8.900 9.011 -2.5170 0.4438 1.5760 10389TIP3 H287742 9.561 8.779 9.100 0.9663 -1.0986 0.0212 10390TIP3 OH287743 1.574 6.707 5.403 -0.2230 0.0270 -0.5999 10390TIP3 H187744 1.560 6.622 5.362 -0.8031 -0.1559 -0.0360 10390TIP3 H287745 1.491 6.727 5.446 0.5757 -0.1130 1.0708 10391TIP3 OH287746 4.072 4.276 1.940 0.0441 -0.2373 -0.2814 10391TIP3 H187747 4.107 4.192 1.912 1.7141 0.3994 -0.2110 10391TIP3 H287748 4.065 4.269 2.035 1.4915 0.1392 -0.1241 10392TIP3 OH287749 1.512 5.075 8.582 0.4499 0.1255 -0.5207 10392TIP3 H187750 1.488 5.163 8.609 -0.2934 -0.7607 1.9753 10392TIP3 H287751 1.590 5.054 8.634 -0.8852 -1.5790 0.9155 10393TIP3 OH287752 6.441 0.939 2.484 -0.1804 0.0321 0.8563 10393TIP3 H187753 6.448 0.843 2.477 -2.2668 -0.1054 -0.1530 10393TIP3 H287754 6.361 0.954 2.535 -0.6853 1.2123 -0.2281 10394TIP3 OH287755 5.237 10.041 9.706 0.1289 0.3216 -0.4102 10394TIP3 H187756 5.164 10.031 9.768 1.5750 -0.9323 1.1989 10394TIP3 H287757 5.196 10.036 9.620 -1.8451 1.0794 0.4071 10395TIP3 OH287758 1.715 2.533 13.361 -0.3804 -0.2266 0.1734 10395TIP3 H187759 1.652 2.482 13.310 2.4094 -1.7969 -1.9786 10395TIP3 H287760 1.734 2.478 13.438 -0.8162 -0.2521 0.2643 10396TIP3 OH287761 10.895 11.482 9.234 0.2137 0.1005 -0.0087 10396TIP3 H187762 10.977 11.527 9.254 0.4733 -0.7642 0.9359 10396TIP3 H287763 10.920 11.405 9.184 -0.2461 1.0410 -1.7536 10397TIP3 OH287764 3.974 2.446 4.191 0.0579 0.0564 -0.1303 10397TIP3 H187765 4.023 2.431 4.110 1.8161 -1.3051 1.1058 10397TIP3 H287766 4.013 2.525 4.228 1.0861 -0.7955 0.6504 10398TIP3 OH287767 7.580 11.209 13.330 -0.3751 0.0177 0.0261 10398TIP3 H187768 7.525 11.142 13.371 -1.1512 1.4813 1.4859 10398TIP3 H287769 7.617 11.257 13.404 1.4010 0.2629 -0.9697 10399TIP3 OH287770 3.758 0.487 11.411 -0.1775 0.4644 0.1484 10399TIP3 H187771 3.735 0.403 11.373 -1.5354 0.8527 0.0667 10399TIP3 H287772 3.763 0.547 11.336 1.5346 0.3233 0.1145 10400TIP3 OH287773 9.519 10.747 11.738 -1.0896 0.1911 0.0669 10400TIP3 H187774 9.438 10.747 11.788 0.6216 1.9002 3.1422 10400TIP3 H287775 9.588 10.749 11.805 1.5557 -1.6690 -2.3621 10401TIP3 OH287776 5.185 0.262 11.853 0.4571 -0.1262 -0.4642 10401TIP3 H187777 5.243 0.280 11.779 0.4426 0.5004 -0.3260 10401TIP3 H287778 5.109 0.319 11.839 1.1670 1.2179 0.8694 10402TIP3 OH287779 2.603 10.259 11.101 -0.0927 0.0879 0.2722 10402TIP3 H187780 2.565 10.193 11.043 -0.1032 1.2475 -1.0967 10402TIP3 H287781 2.671 10.301 11.048 -0.1025 1.1833 1.0875 10403TIP3 OH287782 6.632 5.861 0.406 -0.4586 -0.2931 0.0071 10403TIP3 H187783 6.642 5.947 0.446 -1.3628 0.2056 -0.7912 10403TIP3 H287784 6.639 5.799 0.479 1.3400 0.3639 0.4425 10404TIP3 OH287785 5.006 2.373 11.058 -0.0704 0.0791 0.4797 10404TIP3 H187786 4.960 2.454 11.080 0.8889 0.6374 0.4619 10404TIP3 H287787 4.994 2.363 10.964 0.2242 0.4710 0.3979 10405TIP3 OH287788 4.124 1.449 11.598 -0.5844 -0.0251 -0.5029 10405TIP3 H187789 4.123 1.511 11.526 -0.0025 -0.4932 -0.9256 10405TIP3 H287790 4.032 1.429 11.615 -0.6933 -1.0284 -2.1100 10406TIP3 OH287791 6.980 11.266 1.898 0.0024 -0.7455 -0.0232 10406TIP3 H187792 6.907 11.238 1.953 -0.5179 -0.6810 -0.6651 10406TIP3 H287793 6.939 11.317 1.828 0.6956 -0.4462 -0.2198 10407TIP3 OH287794 6.713 6.972 2.010 -0.7845 -0.2007 -0.6770 10407TIP3 H187795 6.638 6.942 2.061 -1.7746 -0.9032 -2.4526 10407TIP3 H287796 6.770 6.895 2.003 -1.1945 -0.4326 -1.5454 10408TIP3 OH287797 3.366 8.006 12.606 -0.5960 0.4377 -0.5724 10408TIP3 H187798 3.424 7.929 12.610 -1.6359 -0.3216 0.8771 10408TIP3 H287799 3.396 8.063 12.677 -2.0166 -0.3085 0.6940 10409TIP3 OH287800 3.420 4.685 10.946 0.4872 0.2530 -0.6474 10409TIP3 H187801 3.361 4.739 10.893 0.0525 0.9638 0.5301 10409TIP3 H287802 3.404 4.713 11.036 0.4232 -1.6910 -0.0176 10410TIP3 OH287803 7.849 4.509 11.591 0.5145 -0.1943 0.1928 10410TIP3 H187804 7.815 4.460 11.666 0.3090 0.0068 0.2306 10410TIP3 H287805 7.926 4.555 11.625 0.5384 -0.2620 0.2297 10411TIP3 OH287806 0.905 10.528 10.311 0.2182 0.3281 0.0004 10411TIP3 H187807 0.813 10.554 10.323 -0.9362 -3.5998 0.9931 10411TIP3 H287808 0.952 10.611 10.305 -3.1709 2.5498 1.0032 10412TIP3 OH287809 7.718 11.480 11.670 -0.2642 -0.1356 0.3747 10412TIP3 H187810 7.771 11.550 11.632 -0.0111 -1.2541 -1.4648 10412TIP3 H287811 7.629 11.516 11.672 -0.3116 -0.0821 -1.4733 10413TIP3 OH287812 8.300 6.470 13.407 1.0711 0.2371 -0.1055 10413TIP3 H187813 8.310 6.377 13.386 0.1027 0.4738 -1.7144 10413TIP3 H287814 8.377 6.490 13.461 1.2726 -1.4918 0.3139 10414TIP3 OH287815 9.787 4.153 2.695 -0.3897 0.4156 -0.7831 10414TIP3 H187816 9.701 4.154 2.653 -0.9496 1.8662 0.2866 10414TIP3 H287817 9.827 4.235 2.667 0.4474 -0.0204 -0.8675 10415TIP3 OH287818 1.918 0.897 4.346 -0.1246 0.3684 0.0206 10415TIP3 H187819 1.992 0.841 4.321 0.5864 0.4148 1.8516 10415TIP3 H287820 1.941 0.983 4.311 -0.6672 -0.1788 -1.7959 10416TIP3 OH287821 7.850 8.458 4.382 0.0208 -0.2171 -0.0210 10416TIP3 H187822 7.794 8.390 4.346 -1.2373 1.2211 -0.8812 10416TIP3 H287823 7.793 8.507 4.441 0.4442 1.0917 -0.6737 10417TIP3 OH287824 3.093 7.478 13.550 0.1203 0.1658 -0.1289 10417TIP3 H187825 3.138 7.485 13.634 -0.2872 1.4038 0.0006 10417TIP3 H287826 3.011 7.525 13.563 -0.6753 -0.9923 -0.7427 10418TIP3 OH287827 4.972 6.266 9.581 0.3011 0.3224 0.2144 10418TIP3 H187828 5.029 6.189 9.573 0.4240 0.2919 1.2231 10418TIP3 H287829 5.032 6.337 9.604 0.6137 1.3897 -3.2521 10419TIP3 OH287830 8.270 6.445 0.180 -0.1606 0.1197 0.1666 10419TIP3 H187831 8.183 6.422 0.215 -1.0784 0.7900 -1.5511 10419TIP3 H287832 8.274 6.540 0.188 0.7085 0.0275 0.8527 10420TIP3 OH287833 2.549 11.535 8.768 0.0319 0.2176 0.3132 10420TIP3 H187834 2.556 11.615 8.716 -0.4493 -0.6155 -1.0624 10420TIP3 H287835 2.636 11.495 8.763 -0.1424 -0.0992 -0.2589 10421TIP3 OH287836 1.678 4.088 11.269 0.3659 0.3038 0.2650 10421TIP3 H187837 1.584 4.107 11.274 0.0758 -1.1572 1.0024 10421TIP3 H287838 1.684 4.009 11.216 1.3019 0.9617 -0.6640 10422TIP3 OH287839 3.999 1.785 5.019 -0.3006 -0.5292 0.0966 10422TIP3 H187840 4.030 1.875 5.030 -1.6864 -0.0776 0.5646 10422TIP3 H287841 4.073 1.731 5.046 0.2170 0.4946 0.8143 10423TIP3 OH287842 8.714 2.672 12.747 0.4655 -0.3219 0.2014 10423TIP3 H187843 8.636 2.624 12.777 0.4670 -1.0313 -0.8574 10423TIP3 H287844 8.761 2.694 12.827 0.3268 -1.8823 0.7414 10424TIP3 OH287845 4.886 4.548 9.728 -0.0134 -0.4206 -0.1952 10424TIP3 H187846 4.890 4.492 9.806 1.1391 -0.0098 0.0474 10424TIP3 H287847 4.877 4.486 9.655 -0.4650 -0.8365 0.2097 10425TIP3 OH287848 1.798 9.590 0.725 -0.0947 0.1946 0.2774 10425TIP3 H187849 1.780 9.642 0.804 2.8711 0.8117 0.6730 10425TIP3 H287850 1.822 9.654 0.659 1.8055 -0.5153 0.2257 10426TIP3 OH287851 6.198 2.072 10.159 -0.0211 -0.1397 0.1855 10426TIP3 H187852 6.235 2.003 10.104 -0.8664 -0.6374 0.2299 10426TIP3 H287853 6.229 2.153 10.119 1.9466 -0.5146 0.7912 10427TIP3 OH287854 9.697 1.590 8.604 0.0519 -0.6488 -0.0154 10427TIP3 H187855 9.719 1.649 8.532 0.0622 1.3117 1.5356 10427TIP3 H287856 9.699 1.503 8.564 0.8130 0.2977 -2.1979 10428TIP3 OH287857 9.629 5.385 1.169 -0.1441 -0.3140 0.0398 10428TIP3 H187858 9.600 5.427 1.250 1.4262 -1.0735 1.0350 10428TIP3 H287859 9.602 5.445 1.100 -1.6263 0.2955 1.0971 10429TIP3 OH287860 10.309 10.549 10.814 0.3151 0.1452 -0.4540 10429TIP3 H187861 10.322 10.505 10.898 -0.3230 1.4383 0.3494 10429TIP3 H287862 10.397 10.560 10.779 0.4985 -1.9784 -0.8404 10430TIP3 OH287863 6.967 8.706 9.887 -0.6443 -0.2523 0.7182 10430TIP3 H187864 6.941 8.615 9.899 0.8461 -0.7797 0.2113 10430TIP3 H287865 7.057 8.701 9.853 -1.2527 1.3554 -1.3224 10431TIP3 OH287866 11.582 1.301 10.732 -0.4486 0.5356 0.3807 10431TIP3 H187867 11.654 1.363 10.747 0.0314 -0.3103 1.7255 10431TIP3 H287868 11.583 1.243 10.809 -0.9474 -1.0833 -0.7748 10432TIP3 OH287869 4.796 2.777 0.466 -0.1764 -0.1296 0.4057 10432TIP3 H187870 4.729 2.712 0.447 -1.3219 0.6060 1.7590 10432TIP3 H287871 4.747 2.855 0.491 1.1846 0.6589 0.7211 10433TIP3 OH287872 4.660 6.803 10.512 0.1768 -0.5161 -0.0783 10433TIP3 H187873 4.719 6.849 10.452 -1.3190 1.1460 -0.3668 10433TIP3 H287874 4.712 6.729 10.545 1.2316 -1.1783 -2.9583 10434TIP3 OH287875 3.878 11.573 10.738 -0.3810 0.0269 -0.5060 10434TIP3 H187876 3.937 11.539 10.671 1.1476 1.3951 0.0590 10434TIP3 H287877 3.918 11.656 10.765 -2.2418 0.7043 0.3873 10435TIP3 OH287878 9.842 5.561 3.034 0.0990 -0.2601 0.0579 10435TIP3 H187879 9.878 5.479 3.067 2.5525 0.2486 -1.1535 10435TIP3 H287880 9.856 5.624 3.105 -0.3504 -0.5314 0.3912 10436TIP3 OH287881 6.045 2.450 8.458 0.4561 0.4280 -0.4113 10436TIP3 H187882 6.032 2.359 8.430 0.0307 0.3847 -0.0810 10436TIP3 H287883 6.131 2.449 8.500 -0.1813 -0.1675 0.9547 10437TIP3 OH287884 6.884 9.297 9.033 -0.5185 -0.2983 -0.3193 10437TIP3 H187885 6.873 9.202 9.037 1.2394 -0.4669 1.9822 10437TIP3 H287886 6.801 9.332 9.065 -0.4975 -1.1244 0.6916 10438TIP3 OH287887 2.221 0.512 12.934 -0.1603 0.0081 -0.3671 10438TIP3 H187888 2.236 0.507 13.029 -0.9729 0.5731 -0.2044 10438TIP3 H287889 2.277 0.443 12.898 -0.2488 -0.5744 0.5659 10439TIP3 OH287890 0.640 3.258 10.424 0.1539 -0.6112 -0.3413 10439TIP3 H187891 0.639 3.167 10.396 1.6719 -0.7875 0.1281 10439TIP3 H287892 0.574 3.263 10.493 1.6318 -1.9133 1.2483 10440TIP3 OH287893 3.207 0.753 1.152 -0.3501 0.2583 0.5223 10440TIP3 H187894 3.258 0.803 1.089 -0.9366 0.2111 0.0027 10440TIP3 H287895 3.168 0.819 1.209 1.9718 0.2316 2.2887 10441TIP3 OH287896 2.811 4.177 4.500 0.2800 -0.5623 -0.2222 10441TIP3 H187897 2.865 4.240 4.547 1.1254 -0.4254 -1.3217 10441TIP3 H287898 2.857 4.093 4.511 0.8061 -0.4294 -1.2351 10442TIP3 OH287899 7.221 5.014 1.182 -0.8453 -0.5025 0.0660 10442TIP3 H187900 7.160 5.087 1.168 -1.0365 -0.6830 -0.0485 10442TIP3 H287901 7.249 5.023 1.273 -0.9078 -0.3172 0.0682 10443TIP3 OH287902 2.035 1.720 0.067 1.1318 0.3438 0.2555 10443TIP3 H187903 1.948 1.679 0.064 0.6895 1.3128 -1.0402 10443TIP3 H287904 2.087 1.668 0.006 1.3005 0.1421 0.5682 10444TIP3 OH287905 5.180 1.304 1.640 -0.5223 -0.0983 0.0149 10444TIP3 H187906 5.233 1.267 1.569 -1.4048 -0.4642 -0.4667 10444TIP3 H287907 5.093 1.315 1.602 -1.5574 -2.1923 1.5846 10445TIP3 OH287908 6.846 4.762 0.745 -0.0942 -0.5737 0.5875 10445TIP3 H187909 6.920 4.820 0.765 1.0988 -1.9615 0.4226 10445TIP3 H287910 6.810 4.738 0.831 0.4312 -0.8335 0.7411 10446TIP3 OH287911 3.443 2.406 9.292 -0.0948 0.2177 0.3976 10446TIP3 H187912 3.362 2.414 9.242 -0.6597 0.1021 1.2573 10446TIP3 H287913 3.419 2.351 9.367 1.1502 -1.0547 -0.0885 10447TIP3 OH287914 6.374 4.021 12.210 0.8594 -0.2729 -0.2393 10447TIP3 H187915 6.361 3.937 12.254 1.6154 0.4746 1.5251 10447TIP3 H287916 6.464 4.018 12.179 0.7579 -0.2688 -0.5357 10448TIP3 OH287917 6.484 3.833 10.656 -0.2273 0.2298 -0.7082 10448TIP3 H187918 6.431 3.781 10.596 -1.0612 0.6638 -0.3618 10448TIP3 H287919 6.459 3.803 10.743 -0.2987 0.8044 -0.5231 10449TIP3 OH287920 1.693 2.224 3.014 -0.2675 -0.0939 -0.0673 10449TIP3 H187921 1.725 2.297 2.961 1.1632 -1.3223 -0.9853 10449TIP3 H287922 1.599 2.224 3.000 -0.1908 1.0321 -0.7482 10450TIP3 OH287923 4.307 5.200 3.257 -0.1906 -0.0102 0.4169 10450TIP3 H187924 4.282 5.110 3.238 2.5891 -0.8104 0.0977 10450TIP3 H287925 4.241 5.231 3.319 -2.0530 -1.7333 -0.6010 10451TIP3 OH287926 8.309 5.927 12.128 0.2590 0.0561 -0.0184 10451TIP3 H187927 8.333 5.856 12.068 -1.0589 0.3631 -0.9696 10451TIP3 H287928 8.217 5.946 12.107 0.7256 2.4441 -0.2257 10452TIP3 OH287929 7.761 2.411 2.990 0.5607 -0.4800 0.5401 10452TIP3 H187930 7.812 2.477 2.942 -0.2648 -0.6206 -0.5588 10452TIP3 H287931 7.691 2.386 2.930 -0.1302 -1.1396 1.5888 10453TIP3 OH287932 7.855 4.638 1.059 -0.3795 -0.1868 0.0035 10453TIP3 H187933 7.817 4.619 1.145 1.1329 2.9615 1.5397 10453TIP3 H287934 7.806 4.714 1.028 0.6919 0.2113 -0.7619 10454TIP3 OH287935 6.603 8.962 5.275 0.3277 0.3120 0.4595 10454TIP3 H187936 6.651 8.886 5.242 2.3571 2.2419 -1.3353 10454TIP3 H287937 6.512 8.945 5.251 0.8186 -1.3111 -0.3945 10455TIP3 OH287938 4.299 8.188 13.096 0.4914 0.4657 0.1056 10455TIP3 H187939 4.276 8.278 13.073 1.4071 0.9393 0.9567 10455TIP3 H287940 4.252 8.134 13.033 -1.7909 1.4329 0.8717 10456TIP3 OH287941 8.355 7.170 0.324 -0.0219 0.6501 -0.3110 10456TIP3 H187942 8.372 7.226 0.248 -2.0013 1.4432 -0.2447 10456TIP3 H287943 8.272 7.203 0.359 0.1590 -0.5844 1.3895 10457TIP3 OH287944 6.929 4.489 10.388 0.0959 -0.1809 0.4596 10457TIP3 H187945 6.890 4.533 10.313 0.8543 1.4044 0.9457 10457TIP3 H287946 6.865 4.422 10.413 -0.8620 0.3004 -0.6273 10458TIP3 OH287947 8.042 3.980 10.114 -0.5924 -0.3846 -0.0352 10458TIP3 H187948 8.079 4.060 10.152 -1.0645 0.1788 -0.7480 10458TIP3 H287949 7.994 4.010 10.037 0.2403 -1.4868 -1.0223 10459TIP3 OH287950 5.450 1.822 10.129 -0.2896 0.1101 -0.1172 10459TIP3 H187951 5.366 1.834 10.173 -0.1981 -0.8687 0.3609 10459TIP3 H287952 5.488 1.910 10.124 -0.2868 0.2571 1.8203 10460TIP3 OH287953 10.901 4.728 2.104 0.0196 -0.3149 0.1316 10460TIP3 H187954 10.957 4.700 2.177 -0.5608 -0.7083 0.4396 10460TIP3 H287955 10.836 4.658 2.096 1.5611 -1.6161 -2.4654 10461TIP3 OH287956 11.562 8.656 10.178 0.3962 -0.0630 -0.7552 10461TIP3 H187957 11.555 8.591 10.108 0.3360 -0.0208 -0.7883 10461TIP3 H287958 11.601 8.733 10.136 0.7458 -0.1814 -0.6497 10462TIP3 OH287959 5.756 8.209 11.181 0.3295 0.0469 0.6011 10462TIP3 H187960 5.831 8.214 11.121 1.2470 2.3143 1.8197 10462TIP3 H287961 5.765 8.286 11.237 -2.7886 0.2405 0.9943 10463TIP3 OH287962 11.344 1.997 9.383 0.2546 0.7167 -0.7535 10463TIP3 H187963 11.268 2.046 9.352 0.7639 0.9441 -1.6856 10463TIP3 H287964 11.373 1.947 9.307 -1.0664 -2.1954 0.5021 10464TIP3 OH287965 1.034 5.060 4.584 -0.1443 0.6172 -0.1711 10464TIP3 H187966 0.944 5.089 4.567 -0.6559 -0.9019 -0.2807 10464TIP3 H287967 1.058 5.010 4.505 -0.1013 -0.9651 0.7936 10465TIP3 OH287968 6.047 4.041 12.955 0.0044 0.1528 0.4778 10465TIP3 H187969 6.001 3.962 12.983 0.6100 -0.5419 -0.4091 10465TIP3 H287970 6.067 4.026 12.863 0.0824 1.3786 0.2710 10466TIP3 OH287971 4.810 11.574 2.288 -0.4340 0.0436 0.4000 10466TIP3 H187972 4.798 11.580 2.193 -1.8708 1.4374 0.6356 10466TIP3 H287973 4.854 11.656 2.311 -0.9208 0.1303 1.0465 10467TIP3 OH287974 6.010 9.839 10.590 0.5714 -0.8133 0.2137 10467TIP3 H187975 6.045 9.809 10.505 0.3353 -0.2107 -0.1048 10467TIP3 H287976 6.008 9.760 10.644 2.0157 -0.9570 0.1037 10468TIP3 OH287977 2.619 6.939 10.165 0.4587 -0.2484 -0.3891 10468TIP3 H187978 2.540 6.990 10.182 0.4663 0.5947 -2.5474 10468TIP3 H287979 2.593 6.848 10.181 -1.2235 -0.0788 -1.8165 10469TIP3 OH287980 8.816 5.000 10.843 0.0733 0.2130 0.0478 10469TIP3 H187981 8.825 4.983 10.937 -0.4591 -0.9141 -0.0986 10469TIP3 H287982 8.760 5.078 10.839 0.0678 0.2493 0.6640 10470TIP3 OH287983 2.045 6.823 2.681 0.6414 -0.2850 -0.2212 10470TIP3 H187984 2.054 6.836 2.587 -0.1946 1.3551 -0.1047 10470TIP3 H287985 2.017 6.908 2.715 0.7112 -0.9032 1.4846 10471TIP3 OH287986 5.960 0.973 0.418 0.1960 0.3492 -0.1820 10471TIP3 H187987 5.991 0.898 0.468 0.8255 0.6191 -0.1694 10471TIP3 H287988 5.901 0.935 0.353 0.9419 -0.2124 -0.5367 10472TIP3 OH287989 1.738 9.107 11.114 -0.1671 -0.2976 -0.1660 10472TIP3 H187990 1.779 9.035 11.162 1.4935 1.5976 1.4402 10472TIP3 H287991 1.722 9.174 11.180 -1.1264 1.0628 -1.6923 10473TIP3 OH287992 2.391 3.019 13.344 -0.4152 0.8419 -0.7744 10473TIP3 H187993 2.448 2.950 13.311 -0.6173 0.2410 0.0880 10473TIP3 H287994 2.306 2.977 13.354 -0.2184 0.7868 1.1086 10474TIP3 OH287995 1.261 9.725 10.881 -0.0987 -0.1739 -0.4059 10474TIP3 H187996 1.317 9.724 10.803 2.1254 0.2180 1.1061 10474TIP3 H287997 1.291 9.651 10.933 0.4538 1.2152 1.3618 10475TIP3 OH287998 2.538 4.354 10.088 0.4604 0.3483 -0.4643 10475TIP3 H187999 2.624 4.361 10.130 1.6280 -2.7328 -1.9958 10475TIP3 H288000 2.556 4.307 10.007 -2.6988 -0.3504 -0.8530 10476TIP3 OH288001 3.711 3.299 9.849 0.0630 0.3273 -0.0872 10476TIP3 H188002 3.719 3.262 9.937 0.4451 0.3442 -0.1124 10476TIP3 H288003 3.617 3.308 9.835 0.0128 1.3214 0.7348 10477TIP3 OH288004 5.179 0.233 12.866 0.1295 0.3725 -0.1178 10477TIP3 H188005 5.137 0.294 12.805 -1.6622 0.5373 1.1642 10477TIP3 H288006 5.129 0.152 12.857 1.3437 -0.3468 -0.5186 10478TIP3 OH288007 7.101 11.128 12.507 -0.8255 0.2285 -0.3570 10478TIP3 H188008 7.058 11.145 12.423 0.1907 1.8235 -0.6143 10478TIP3 H288009 7.095 11.211 12.554 -0.7169 -0.4246 0.8579 10479TIP3 OH288010 0.822 8.161 4.359 -0.5772 0.0581 0.5258 10479TIP3 H188011 0.726 8.162 4.362 -0.6521 -1.4966 -0.3631 10479TIP3 H288012 0.846 8.072 4.385 0.5113 -0.1876 -1.1512 10480TIP3 OH288013 1.414 0.279 10.900 -0.3178 0.1779 0.7981 10480TIP3 H188014 1.370 0.355 10.938 -1.5989 0.4759 -1.1671 10480TIP3 H288015 1.343 0.223 10.867 0.6766 -0.8219 0.2720 10481TIP3 OH288016 8.639 9.422 1.890 0.4238 0.0488 0.2362 10481TIP3 H188017 8.715 9.480 1.884 0.2076 0.2810 -0.3751 10481TIP3 H288018 8.671 9.344 1.935 0.7441 0.5995 0.9887 10482TIP3 OH288019 0.601 9.195 11.122 0.1073 0.3238 0.4088 10482TIP3 H188020 0.572 9.284 11.141 -1.8902 -0.3997 0.9728 10482TIP3 H288021 0.635 9.163 11.205 0.4287 0.4042 0.3102 10483TIP3 OH288022 5.947 7.768 8.533 -0.1113 -0.2760 -0.0938 10483TIP3 H188023 5.942 7.863 8.537 0.1731 -0.2879 0.5938 10483TIP3 H288024 5.982 7.750 8.446 -2.1647 0.1592 -1.0699 10484TIP3 OH288025 1.028 1.522 4.616 -0.5286 -0.0911 -0.7379 10484TIP3 H188026 1.014 1.440 4.569 1.0810 -0.8992 0.1143 10484TIP3 H288027 0.953 1.577 4.591 -2.2135 -2.1601 -0.5108 10485TIP3 OH288028 4.826 10.614 9.231 0.3983 -0.4314 -0.2685 10485TIP3 H188029 4.763 10.557 9.275 -0.9454 0.2367 -1.2569 10485TIP3 H288030 4.774 10.690 9.203 2.1802 1.5104 1.3306 10486TIP3 OH288031 1.505 0.619 10.311 -0.0614 0.2230 0.1697 10486TIP3 H188032 1.592 0.639 10.345 0.1402 -2.2808 1.3418 10486TIP3 H288033 1.518 0.611 10.216 1.7290 -2.9164 0.5406 10487TIP3 OH288034 1.204 3.422 11.564 -0.0620 -0.2738 -0.0591 10487TIP3 H188035 1.186 3.425 11.470 -1.6298 -1.9674 0.1207 10487TIP3 H288036 1.289 3.377 11.570 2.0334 3.1662 -0.7112 10488TIP3 OH288037 8.065 1.056 11.772 0.0975 0.3381 0.3665 10488TIP3 H188038 8.107 1.138 11.799 2.1580 -0.6515 0.3217 10488TIP3 H288039 8.078 1.053 11.677 -2.7371 1.3893 -0.1570 10489TIP3 OH288040 7.225 6.737 3.257 -0.4240 -0.3032 -0.0236 10489TIP3 H188041 7.134 6.707 3.253 -0.9271 0.8743 1.6651 10489TIP3 H288042 7.218 6.832 3.265 0.9823 -0.1658 -0.2493 10490TIP3 OH288043 3.202 2.502 10.413 0.0045 -0.1147 0.0591 10490TIP3 H188044 3.237 2.456 10.337 1.2781 0.3182 0.3552 10490TIP3 H288045 3.162 2.434 10.467 1.0849 -0.7547 0.0713 10491TIP3 OH288046 1.596 3.392 11.103 -0.3012 0.1546 -0.2779 10491TIP3 H188047 1.669 3.433 11.057 0.9468 -0.5446 0.9940 10491TIP3 H288048 1.592 3.303 11.067 0.6857 -0.3980 0.8951 10492TIP3 OH288049 6.328 7.485 10.849 -0.0761 -0.3307 0.1486 10492TIP3 H188050 6.276 7.414 10.887 0.9407 -1.0912 0.1672 10492TIP3 H288051 6.303 7.486 10.757 -0.4032 -0.4366 0.2351 10493TIP3 OH288052 9.474 2.052 11.419 -0.1844 0.0668 0.2735 10493TIP3 H188053 9.454 2.057 11.326 -0.8209 0.3212 0.4144 10493TIP3 H288054 9.569 2.061 11.424 -0.2317 1.0124 -0.2898 10494TIP3 OH288055 3.320 7.328 8.429 -0.2539 0.1888 0.3503 10494TIP3 H188056 3.364 7.243 8.419 -2.0881 -0.9874 1.4945 10494TIP3 H288057 3.355 7.382 8.359 0.7178 -1.6433 -0.6580 10495TIP3 OH288058 10.288 1.355 0.471 -0.1421 0.4996 -0.1475 10495TIP3 H188059 10.233 1.433 0.475 -2.4760 -1.0466 0.6193 10495TIP3 H288060 10.282 1.317 0.558 0.1167 -1.0279 -0.7540 10496TIP3 OH288061 2.401 11.481 3.224 -0.0436 -0.2830 0.0626 10496TIP3 H188062 2.339 11.437 3.282 -1.3344 0.4175 -0.7288 10496TIP3 H288063 2.411 11.569 3.262 1.0886 -0.6262 0.6093 10497TIP3 OH288064 7.363 6.438 12.232 -0.0002 0.3955 0.2208 10497TIP3 H188065 7.330 6.479 12.311 1.6740 -0.1097 1.2297 10497TIP3 H288066 7.393 6.352 12.260 0.6697 0.2264 -0.9364 10498TIP3 OH288067 2.258 2.583 2.194 0.0148 0.6021 -0.5691 10498TIP3 H188068 2.274 2.578 2.288 1.2061 -0.9064 -0.8153 10498TIP3 H288069 2.333 2.540 2.154 -1.8733 -1.5487 -2.0702 10499TIP3 OH288070 2.631 8.559 10.287 0.2314 -0.0292 0.2122 10499TIP3 H188071 2.697 8.620 10.319 0.3164 -0.1277 0.2272 10499TIP3 H288072 2.681 8.482 10.260 0.1260 -0.0880 0.1846 10500TIP3 OH288073 10.220 8.464 2.114 -0.2967 0.9024 -0.6822 10500TIP3 H188074 10.274 8.543 2.110 1.2168 0.1658 2.0993 10500TIP3 H288075 10.228 8.424 2.028 0.4952 2.7710 -1.5235 10501TIP3 OH288076 9.274 2.501 8.205 0.2682 0.0041 -0.2365 10501TIP3 H188077 9.360 2.537 8.182 0.2192 1.2186 1.3381 10501TIP3 H288078 9.221 2.578 8.225 -0.7494 -0.8093 0.2618 10502TIP3 OH288079 6.552 6.613 10.829 -0.0796 0.1889 0.0488 10502TIP3 H188080 6.594 6.627 10.914 1.1803 -0.8732 -0.3677 10502TIP3 H288081 6.490 6.541 10.845 -2.5776 2.3615 0.8904 10503TIP3 OH288082 2.504 2.458 10.989 -0.2791 -0.3184 -0.2320 10503TIP3 H188083 2.527 2.385 11.046 1.9218 0.0646 -0.5466 10503TIP3 H288084 2.523 2.427 10.901 0.9752 0.7110 -0.3464 10504TIP3 OH288085 7.180 9.043 4.783 0.3102 -0.6668 0.4041 10504TIP3 H188086 7.241 8.982 4.825 -0.6937 -2.3699 -0.4881 10504TIP3 H288087 7.098 8.993 4.776 -0.8541 1.1479 0.5203 10505TIP3 OH288088 2.634 2.402 2.416 -0.7991 0.3769 -0.0389 10505TIP3 H188089 2.607 2.488 2.383 -1.4036 0.1567 -0.1139 10505TIP3 H288090 2.553 2.352 2.424 -0.6788 0.3967 1.7107 10506TIP3 OH288091 8.904 3.180 10.314 0.6948 -0.3540 0.0891 10506TIP3 H188092 8.884 3.271 10.293 -0.4230 -0.2501 1.4540 10506TIP3 H288093 8.926 3.140 10.230 2.2846 1.4062 -0.3977 10507TIP3 OH288094 2.965 5.897 10.986 -0.5080 -0.2131 -0.7575 10507TIP3 H188095 3.000 5.810 10.965 1.7441 0.7522 -1.2888 10507TIP3 H288096 3.032 5.958 10.955 -2.0402 1.7399 -0.4281 10508TIP3 OH288097 2.576 3.226 9.668 -0.6930 -0.2692 0.5692 10508TIP3 H188098 2.616 3.217 9.582 -0.2962 -2.2924 0.9164 10508TIP3 H288099 2.640 3.276 9.719 -0.9215 0.9212 -0.2746 10509TIP3 OH288100 0.307 6.236 3.110 0.1842 0.3030 -0.3641 10509TIP3 H188101 0.362 6.218 3.033 0.1317 -0.2053 -0.2884 10509TIP3 H288102 0.368 6.239 3.183 0.1464 -0.0131 -0.3160 10510TIP3 OH288103 5.638 2.456 11.931 0.3575 -0.3571 0.2003 10510TIP3 H188104 5.717 2.511 11.937 -0.2474 0.5689 -0.0623 10510TIP3 H288105 5.642 2.417 11.844 -1.2586 2.5738 -1.3385 10511TIP3 OH288106 4.582 11.548 4.037 -0.4692 -0.6726 0.2091 10511TIP3 H188107 4.632 11.523 4.115 -0.4649 -1.4614 -0.0375 10511TIP3 H288108 4.587 11.644 4.035 0.2878 -0.6901 0.6785 10512TIP3 OH288109 6.945 7.229 9.871 0.4695 -0.5195 -0.2742 10512TIP3 H188110 6.904 7.310 9.841 -0.9887 -0.9727 0.4035 10512TIP3 H288111 6.965 7.181 9.790 2.0220 0.7927 -0.7182 10513TIP3 OH288112 0.233 0.656 13.300 0.0634 -0.2184 -0.3006 10513TIP3 H188113 0.270 0.732 13.254 1.0604 0.5062 1.5986 10513TIP3 H288114 0.267 0.580 13.251 0.3216 0.5155 -1.2995 10514TIP3 OH288115 6.262 0.060 10.087 -0.3671 0.0745 0.1464 10514TIP3 H188116 6.233 0.133 10.031 -1.4300 -0.6578 -0.2805 10514TIP3 H288117 6.325 0.100 10.146 -0.6463 1.2760 -0.3304 10515TIP3 OH288118 6.412 7.923 0.806 -0.3665 -0.0520 0.0012 10515TIP3 H188119 6.374 7.903 0.720 1.0464 -1.9774 -0.2440 10515TIP3 H288120 6.339 7.960 0.856 -1.9421 -1.3474 -1.2070 10516TIP3 OH288121 1.818 6.039 3.854 0.6175 0.4046 -0.8669 10516TIP3 H188122 1.728 6.025 3.885 0.7007 1.1162 -0.2716 10516TIP3 H288123 1.855 5.951 3.845 -0.0075 0.1243 -0.7274 10517TIP3 OH288124 4.367 2.344 11.720 -0.2844 0.1905 0.1180 10517TIP3 H188125 4.462 2.336 11.728 -0.2050 0.1268 -0.7567 10517TIP3 H288126 4.350 2.334 11.626 -1.2524 -0.7748 0.3762 10518TIP3 OH288127 7.304 2.136 0.103 0.7985 -0.6775 -0.4002 10518TIP3 H188128 7.279 2.228 0.103 -0.7206 -1.0526 0.8987 10518TIP3 H288129 7.234 2.091 0.057 -0.1548 -1.5346 1.7563 10519TIP3 OH288130 5.290 0.259 3.068 -0.2835 -0.1546 0.3528 10519TIP3 H188131 5.226 0.266 3.138 -0.2904 -0.4220 0.3741 10519TIP3 H288132 5.299 0.165 3.052 1.3805 -0.2298 1.5119 10520TIP3 OH288133 6.817 11.498 12.531 -0.4575 0.6527 -0.1802 10520TIP3 H188134 6.790 11.477 12.441 -2.4978 -2.5493 1.0123 10520TIP3 H288135 6.909 11.472 12.536 -1.3469 -3.0745 -0.4249 10521TIP3 OH288136 7.732 6.722 9.373 0.2755 -0.0399 0.7031 10521TIP3 H188137 7.694 6.796 9.421 -0.1461 0.8770 -0.9789 10521TIP3 H288138 7.667 6.653 9.381 -0.9301 0.8905 -0.5133 10522TIP3 OH288139 5.705 7.122 1.141 0.1099 -0.1270 -0.2375 10522TIP3 H188140 5.626 7.129 1.194 -0.1841 -1.6673 -0.4225 10522TIP3 H288141 5.709 7.029 1.116 0.7795 0.3493 -2.0508 10523TIP3 OH288142 7.511 5.206 9.368 -0.3149 -0.0170 -0.0982 10523TIP3 H188143 7.548 5.239 9.450 -0.1006 -0.8822 0.1654 10523TIP3 H288144 7.464 5.126 9.393 -0.6539 -0.0307 -0.7473 10524TIP3 OH288145 3.417 3.831 11.038 -0.1736 -0.1118 -0.4856 10524TIP3 H188146 3.393 3.894 11.107 -0.1463 1.1940 -1.6345 10524TIP3 H288147 3.450 3.886 10.967 -0.0315 -1.4575 -1.4749 10525TIP3 OH288148 9.177 7.325 11.388 0.2210 -0.1875 -0.1106 10525TIP3 H188149 9.267 7.304 11.415 -0.5908 -1.0560 2.1201 10525TIP3 H288150 9.146 7.388 11.453 -1.3092 -1.1104 0.1049 10526TIP3 OH288151 7.072 2.556 9.843 0.0486 1.0199 -0.1829 10526TIP3 H188152 7.074 2.650 9.824 0.2903 0.6099 -2.4722 10526TIP3 H288153 6.984 2.529 9.816 0.0662 0.5188 0.2443 10527TIP3 OH288154 3.539 7.892 0.391 -0.0228 0.5016 -0.2603 10527TIP3 H188155 3.479 7.955 0.431 -0.7766 -1.6971 2.3865 10527TIP3 H288156 3.622 7.906 0.437 0.4224 0.9111 -1.1589 10528TIP3 OH288157 5.884 4.919 3.819 0.4339 -0.0156 0.4358 10528TIP3 H188158 5.968 4.941 3.778 -0.0051 -0.8131 -0.9349 10528TIP3 H288159 5.909 4.886 3.906 1.6207 -0.9415 -0.2202 10529TIP3 OH288160 6.808 11.099 2.067 -0.5817 -0.1739 -0.9760 10529TIP3 H188161 6.769 11.138 2.145 -3.8416 0.2959 -2.6599 10529TIP3 H288162 6.885 11.051 2.100 -1.5928 0.2507 2.4163 10530TIP3 OH288163 4.277 5.511 9.182 0.4991 -0.2391 0.1487 10530TIP3 H188164 4.328 5.490 9.260 0.5203 1.1144 0.5238 10530TIP3 H288165 4.283 5.433 9.128 0.9347 -1.0041 1.2608 10531TIP3 OH288166 5.802 7.161 9.880 0.1083 0.2150 -0.1333 10531TIP3 H188167 5.749 7.195 9.808 0.4475 1.6983 0.2842 10531TIP3 H288168 5.806 7.232 9.944 1.2276 -0.4533 0.5909 10532TIP3 OH288169 11.334 4.009 1.559 0.1947 -0.4228 -0.7473 10532TIP3 H188170 11.330 4.060 1.641 -1.1447 -0.3083 -0.8627 10532TIP3 H288171 11.243 3.984 1.542 0.7984 -3.1330 -0.5443 10533TIP3 OH288172 5.559 10.484 5.239 0.0064 0.3698 -0.2197 10533TIP3 H188173 5.493 10.417 5.220 1.2876 -0.9780 -0.0818 10533TIP3 H288174 5.642 10.444 5.215 1.0065 1.1928 1.6526 10534TIP3 OH288175 3.123 0.172 0.305 -0.3264 0.4173 -0.2689 10534TIP3 H188176 3.048 0.190 0.361 1.1475 -0.3684 2.0936 10534TIP3 H288177 3.169 0.100 0.348 3.2430 2.5850 -0.0711 10535TIP3 OH288178 8.204 0.083 1.035 0.2785 0.1803 0.4179 10535TIP3 H188179 8.138 0.149 1.013 0.9801 0.2593 -1.5883 10535TIP3 H288180 8.161 -0.001 1.015 0.2792 0.1573 0.5129 10536TIP3 OH288181 6.181 0.628 8.419 -0.0583 -0.4044 -0.2317 10536TIP3 H188182 6.145 0.607 8.333 2.8359 -1.7834 -1.2602 10536TIP3 H288183 6.190 0.723 8.418 0.9510 -0.4533 -2.0101 10537TIP3 OH288184 3.996 5.964 8.828 0.1233 -0.2473 -0.1568 10537TIP3 H188185 3.972 5.889 8.772 -1.8304 0.6259 -0.5802 10537TIP3 H288186 4.050 6.019 8.772 0.7685 -0.8649 -0.1568 10538TIP3 OH288187 5.742 3.789 8.798 -0.1939 0.4640 -0.0537 10538TIP3 H188188 5.820 3.845 8.806 0.5360 -0.3240 -1.3297 10538TIP3 H288189 5.713 3.802 8.708 -1.3997 0.5369 0.3290 10539TIP3 OH288190 7.563 10.275 2.026 0.1177 0.0827 -0.0455 10539TIP3 H188191 7.584 10.224 1.948 -0.8933 -2.2983 1.1537 10539TIP3 H288192 7.646 10.280 2.074 0.7598 1.6098 -1.2087 10540TIP3 OH288193 3.576 5.943 13.427 0.3350 -0.7873 0.7335 10540TIP3 H188194 3.648 5.882 13.442 -1.7485 -3.3563 0.8465 10540TIP3 H288195 3.593 6.015 13.489 1.6352 -2.3904 2.3540 10541TIP3 OH288196 1.868 7.269 11.253 0.1532 -0.0657 0.3663 10541TIP3 H188197 1.957 7.283 11.222 0.2367 -0.2223 0.5338 10541TIP3 H288198 1.877 7.212 11.329 -0.0892 -0.0739 0.3921 10542TIP3 OH288199 2.742 8.195 13.396 -0.0285 -0.4748 0.2653 10542TIP3 H188200 2.711 8.250 13.468 0.5121 -0.6416 0.6314 10542TIP3 H288201 2.795 8.254 13.342 0.2270 -0.5367 0.4446 10543TIP3 OH288202 8.529 0.058 4.083 -0.0717 -0.0294 -0.6771 10543TIP3 H188203 8.559 0.104 4.004 0.9633 -0.5437 -0.5963 10543TIP3 H288204 8.608 0.021 4.121 -0.5072 0.4466 0.7746 10544TIP3 OH288205 3.615 1.549 10.762 0.1261 0.1392 -0.5205 10544TIP3 H188206 3.618 1.641 10.736 0.0953 0.0752 -0.7527 10544TIP3 H288207 3.528 1.519 10.735 -0.1065 0.2096 0.1301 10545TIP3 OH288208 3.920 4.915 12.629 0.4784 -0.4965 0.6205 10545TIP3 H188209 4.015 4.921 12.619 0.5144 0.6706 1.5441 10545TIP3 H288210 3.885 4.980 12.568 0.2902 -0.5696 0.6503 10546TIP3 OH288211 1.064 5.374 12.068 -0.2941 -0.8019 0.0386 10546TIP3 H188212 1.027 5.407 12.149 0.1931 -0.3193 0.0729 10546TIP3 H288213 1.106 5.450 12.028 -0.8774 -0.9358 -0.8665 10547TIP3 OH288214 10.408 7.063 10.878 -0.7738 0.1704 0.7783 10547TIP3 H188215 10.419 7.153 10.909 -2.1979 0.4368 0.5793 10547TIP3 H288216 10.434 7.065 10.786 -0.6626 0.3552 0.8148 10548TIP3 OH288217 2.661 8.657 4.696 0.2301 0.3583 -0.5386 10548TIP3 H188218 2.599 8.725 4.725 -0.0338 0.8682 -2.1941 10548TIP3 H288219 2.698 8.623 4.777 -0.3193 1.8428 0.3818 10549TIP3 OH288220 0.188 2.887 9.864 -0.0777 0.8761 -0.0658 10549TIP3 H188221 0.160 2.893 9.955 0.8454 0.7250 0.2355 10549TIP3 H288222 0.218 2.975 9.842 1.8020 0.4021 0.4870 10550TIP3 OH288223 2.285 5.256 12.944 -0.0383 0.1362 0.7110 10550TIP3 H188224 2.372 5.253 12.983 0.6585 -0.3914 -0.8151 10550TIP3 H288225 2.297 5.227 12.854 -1.8458 -0.2593 0.5411 10551TIP3 OH288226 5.738 3.694 10.813 0.3628 0.7255 0.2414 10551TIP3 H188227 5.678 3.755 10.856 0.0280 1.4221 -1.1546 10551TIP3 H288228 5.683 3.620 10.788 0.2538 0.9780 -0.2746 10552TIP3 OH288229 4.161 0.245 10.545 0.3292 -0.6277 1.0020 10552TIP3 H188230 4.124 0.241 10.633 0.4618 -0.0016 1.0887 10552TIP3 H288231 4.102 0.301 10.496 1.5619 1.0796 1.3610 10553TIP3 OH288232 2.032 0.702 3.935 0.7161 0.1832 -0.3909 10553TIP3 H188233 2.083 0.622 3.922 0.1634 -0.1722 -0.4134 10553TIP3 H288234 1.941 0.672 3.936 0.5012 0.8239 -0.4863 10554TIP3 OH288235 9.639 2.758 8.925 -0.6822 0.3469 -0.0434 10554TIP3 H188236 9.597 2.760 8.839 1.0732 0.7463 -0.9361 10554TIP3 H288237 9.654 2.665 8.942 -2.3475 0.1509 0.5424 10555TIP3 OH288238 3.486 9.619 0.736 0.3498 0.4217 -0.2974 10555TIP3 H188239 3.510 9.594 0.825 0.2691 2.5280 0.3959 10555TIP3 H288240 3.533 9.559 0.680 -2.6295 -3.6969 1.0933 10556TIP3 OH288241 10.141 4.111 12.417 -0.0897 -0.5223 1.0567 10556TIP3 H188242 10.138 4.205 12.401 -0.4840 -0.9165 -1.7008 10556TIP3 H288243 10.197 4.076 12.347 -2.9590 -2.6989 -0.3421 10557TIP3 OH288244 3.259 8.546 11.093 -0.0992 0.5178 0.5159 10557TIP3 H188245 3.291 8.475 11.148 1.2729 -0.5642 -1.5982 10557TIP3 H288246 3.164 8.547 11.108 -0.1223 -1.6001 0.7798 10558TIP3 OH288247 9.781 4.971 11.831 0.2382 1.1466 0.9136 10558TIP3 H188248 9.861 5.007 11.871 2.4209 2.0217 -3.5818 10558TIP3 H288249 9.806 4.884 11.800 0.0154 1.9430 -1.7288 10559TIP3 OH288250 10.826 3.955 0.988 0.2426 -0.0685 -0.6009 10559TIP3 H188251 10.735 3.972 0.966 0.2245 1.3230 0.3912 10559TIP3 H288252 10.849 3.876 0.940 -1.2899 -0.0639 -1.3738 10560TIP3 OH288253 9.868 10.178 9.045 -0.1218 -0.3018 -0.2139 10560TIP3 H188254 9.848 10.261 9.001 -1.1345 -0.7373 -0.6057 10560TIP3 H288255 9.783 10.137 9.059 0.3151 -0.9603 0.6231 10561TIP3 OH288256 1.142 8.159 2.732 0.2641 0.1769 0.3617 10561TIP3 H188257 1.158 8.110 2.813 0.0406 -1.1550 -0.3666 10561TIP3 H288258 1.209 8.127 2.672 0.2406 0.9403 -0.0741 10562TIP3 OH288259 2.263 5.535 4.453 0.0694 0.1241 -0.2002 10562TIP3 H188260 2.279 5.625 4.424 -1.4555 0.6561 0.4983 10562TIP3 H288261 2.235 5.544 4.545 -0.9198 -0.9749 -0.3648 10563TIP3 OH288262 8.157 10.462 2.054 0.2471 0.1050 0.0805 10563TIP3 H188263 8.213 10.385 2.059 -1.6593 -1.2808 1.3828 10563TIP3 H288264 8.177 10.501 1.969 2.0831 -1.1651 -0.1132 10564TIP3 OH288265 9.592 0.558 3.078 0.2825 -0.5730 -0.0283 10564TIP3 H188266 9.595 0.498 3.003 1.3338 0.5516 -0.9172 10564TIP3 H288267 9.667 0.532 3.132 -1.1200 -2.1321 1.2894 10565TIP3 OH288268 9.138 3.323 9.175 -0.3602 -0.5379 -0.0822 10565TIP3 H188269 9.209 3.352 9.118 0.8296 -0.8921 1.1569 10565TIP3 H288270 9.092 3.404 9.200 -0.6367 -0.3430 -1.1729 10566TIP3 OH288271 5.192 2.982 3.673 0.0843 0.0750 0.0522 10566TIP3 H188272 5.246 3.058 3.654 0.1369 -0.0657 -0.3872 10566TIP3 H288273 5.243 2.908 3.641 -0.0766 -0.1201 0.2416 10567TIP3 OH288274 10.327 2.907 10.669 0.3735 -0.6236 0.1657 10567TIP3 H188275 10.339 2.929 10.761 -0.9285 -2.2185 0.7658 10567TIP3 H288276 10.234 2.921 10.653 0.6341 -0.0860 -1.0049 10568TIP3 OH288277 11.253 10.925 3.912 -0.2710 0.4104 -0.1807 10568TIP3 H188278 11.240 10.854 3.974 -0.6817 0.7181 0.0956 10568TIP3 H288279 11.346 10.948 3.919 0.0381 -0.5900 -0.8196 10569TIP3 OH288280 8.478 11.108 11.468 -0.0092 0.0636 -0.3732 10569TIP3 H188281 8.466 11.200 11.493 -1.9875 0.0583 -1.1417 10569TIP3 H288282 8.436 11.059 11.538 0.9369 -0.2806 -0.0279 10570TIP3 OH288283 7.154 0.548 0.166 0.3446 0.1104 -0.3895 10570TIP3 H188284 7.227 0.609 0.158 0.7743 -0.3516 -0.0891 10570TIP3 H288285 7.148 0.530 0.260 0.9862 -1.2046 -0.5787 10571TIP3 OH288286 2.512 2.433 9.741 -0.1467 0.1482 0.1717 10571TIP3 H188287 2.511 2.338 9.732 -3.2446 0.2296 -1.4490 10571TIP3 H288288 2.580 2.463 9.680 0.6260 -0.9734 0.4615 10572TIP3 OH288289 6.201 1.495 8.759 -0.5405 -0.4817 -0.3495 10572TIP3 H188290 6.118 1.504 8.711 -1.1564 -0.5967 0.6646 10572TIP3 H288291 6.268 1.513 8.693 -1.3944 0.6295 -0.9627 10573TIP3 OH288292 7.064 4.152 8.659 -0.1421 0.1344 0.0900 10573TIP3 H188293 7.047 4.059 8.675 -1.0332 -0.0560 -1.6534 10573TIP3 H288294 6.987 4.183 8.612 1.7962 0.6903 -3.0579 10574TIP3 OH288295 1.484 1.178 9.836 0.1418 0.0420 -0.4023 10574TIP3 H188296 1.446 1.110 9.892 1.0497 -0.0298 0.1475 10574TIP3 H288297 1.578 1.163 9.841 0.2436 0.0067 -1.9972 10575TIP3 OH288298 11.476 11.225 1.329 0.3394 -0.4951 0.0547 10575TIP3 H188299 11.452 11.285 1.258 -3.3423 -1.0231 0.6617 10575TIP3 H288300 11.527 11.279 1.390 -1.6480 1.6893 -0.0860 10576TIP3 OH288301 5.954 3.557 1.995 -0.0671 0.3933 0.0449 10576TIP3 H188302 6.043 3.591 1.986 -0.0979 0.5279 0.2533 10576TIP3 H288303 5.900 3.633 2.013 -0.2275 0.3125 -0.0893 10577TIP3 OH288304 8.242 6.024 11.795 -0.1239 0.2896 -0.0432 10577TIP3 H188305 8.316 6.060 11.747 0.9987 1.0543 2.1337 10577TIP3 H288306 8.279 5.995 11.878 -2.0584 -0.5338 0.5856 10578TIP3 OH288307 2.994 1.342 10.657 0.2833 0.1059 -0.2902 10578TIP3 H188308 2.922 1.363 10.716 0.4542 1.0965 -0.4205 10578TIP3 H288309 3.061 1.305 10.714 0.1236 0.2630 0.0039 10579TIP3 OH288310 0.143 2.808 5.109 -0.0711 0.4077 0.1806 10579TIP3 H188311 0.160 2.728 5.058 -0.2402 1.8602 -2.3152 10579TIP3 H288312 0.229 2.837 5.138 -0.1698 -1.9972 3.5073 10580TIP3 OH288313 9.621 8.534 10.173 0.6929 0.0324 0.0663 10580TIP3 H188314 9.670 8.585 10.237 -0.2483 0.3104 0.5910 10580TIP3 H288315 9.534 8.525 10.211 0.2216 -0.1382 -0.9977 10581TIP3 OH288316 0.271 0.196 12.640 -0.5386 0.3854 0.1930 10581TIP3 H188317 0.231 0.132 12.698 1.4990 -1.6476 -0.4740 10581TIP3 H288318 0.278 0.150 12.556 -1.6134 2.5418 -1.1471 10582TIP3 OH288319 3.139 0.673 11.073 -0.2702 -0.3753 0.5307 10582TIP3 H188320 3.134 0.581 11.100 1.2349 0.1656 2.9599 10582TIP3 H288321 3.194 0.672 10.995 -0.0846 -1.5023 0.6569 10583TIP3 OH288322 9.879 5.104 4.216 0.0170 0.0466 0.0893 10583TIP3 H188323 9.884 5.197 4.236 0.1742 0.9726 -3.4729 10583TIP3 H288324 9.804 5.072 4.266 0.8416 1.6834 2.5339 10584TIP3 OH288325 5.884 5.340 9.176 0.6339 -0.2389 0.0985 10584TIP3 H188326 5.851 5.345 9.265 -0.0099 -0.7811 -0.0974 10584TIP3 H288327 5.840 5.263 9.139 2.2048 -1.0610 -0.1431 10585TIP3 OH288328 8.413 10.103 9.482 -0.5953 0.7847 0.5456 10585TIP3 H188329 8.477 10.109 9.553 2.2105 -1.7114 -1.4984 10585TIP3 H288330 8.439 10.171 9.420 0.4444 -0.4988 -0.4795 10586TIP3 OH288331 3.855 1.399 9.809 -0.2274 -0.1497 -0.8312 10586TIP3 H188332 3.869 1.427 9.899 0.3412 -1.0170 -0.6448 10586TIP3 H288333 3.814 1.313 9.816 1.3959 -1.0020 -1.3807 10587TIP3 OH288334 5.092 6.629 1.728 -0.0554 0.2194 -0.1835 10587TIP3 H188335 5.119 6.665 1.644 -0.0986 -0.6027 -0.5620 10587TIP3 H288336 4.997 6.643 1.730 0.3166 3.5568 1.3637 10588TIP3 OH288337 7.231 8.346 13.181 -0.3720 0.3956 0.3238 10588TIP3 H188338 7.174 8.325 13.255 0.6645 -3.2295 0.2482 10588TIP3 H288339 7.314 8.304 13.201 1.2555 2.6376 -1.1762 10589TIP3 OH288340 0.654 3.819 2.553 0.3619 0.8241 -0.3672 10589TIP3 H188341 0.594 3.744 2.556 1.7519 -0.4066 -1.4527 10589TIP3 H288342 0.712 3.806 2.628 0.3324 1.0547 -0.3048 10590TIP3 OH288343 5.550 0.334 0.993 0.0612 -0.9423 -0.3504 10590TIP3 H188344 5.631 0.284 0.991 0.8306 0.2720 -1.0223 10590TIP3 H288345 5.485 0.276 0.952 1.2392 -0.9036 -2.4351 10591TIP3 OH288346 3.220 5.867 0.027 -0.1370 -0.2414 -0.3156 10591TIP3 H188347 3.283 5.915 0.081 -0.0970 0.8780 -1.3223 10591TIP3 H288348 3.262 5.783 0.011 0.4269 -0.0863 0.3028 10592TIP3 OH288349 2.985 2.894 8.639 -0.2305 -0.7996 -0.3790 10592TIP3 H188350 2.928 2.822 8.612 -2.2403 -0.2437 1.9806 10592TIP3 H288351 2.925 2.960 8.675 1.7112 1.1196 -0.4523 10593TIP3 OH288352 10.211 2.566 12.671 -0.2473 0.4197 -0.1741 10593TIP3 H188353 10.126 2.547 12.712 -0.6805 -2.1676 -2.0432 10593TIP3 H288354 10.275 2.541 12.738 -0.9588 -0.2952 0.2690 10594TIP3 OH288355 3.826 4.930 9.373 -0.0799 0.2483 -0.0795 10594TIP3 H188356 3.895 4.945 9.309 -0.3992 2.5957 0.0421 10594TIP3 H288357 3.747 4.964 9.332 -0.8053 -0.6014 0.5564 10595TIP3 OH288358 0.319 2.629 10.569 -0.2139 0.1979 0.4348 10595TIP3 H188359 0.297 2.600 10.480 -0.3942 2.5623 -0.3751 10595TIP3 H288360 0.292 2.558 10.626 1.5369 -2.1905 -1.5002 10596TIP3 OH288361 4.405 3.189 12.417 -0.1391 0.4121 -0.1793 10596TIP3 H188362 4.481 3.230 12.375 -0.7020 1.1118 -0.5282 10596TIP3 H288363 4.345 3.169 12.345 -1.0848 1.5623 0.2582 10597TIP3 OH288364 10.010 3.780 9.464 0.0129 0.9498 -0.3382 10597TIP3 H188365 9.923 3.771 9.502 0.5851 -1.5248 0.5749 10597TIP3 H288366 10.005 3.733 9.380 0.6589 -0.0162 0.1403 10598TIP3 OH288367 5.970 1.429 8.578 -0.2932 0.2547 0.4064 10598TIP3 H188368 5.985 1.357 8.517 1.2458 1.7065 -1.0341 10598TIP3 H288369 5.878 1.421 8.604 -0.9362 -0.5521 -1.9223 10599TIP3 OH288370 7.724 0.406 1.434 0.2579 0.3434 0.0086 10599TIP3 H188371 7.739 0.443 1.521 -2.0056 0.8404 0.2404 10599TIP3 H288372 7.783 0.331 1.430 0.6028 0.4585 1.8670 10600TIP3 OH288373 8.680 2.802 1.300 -0.0096 -0.2380 -0.0479 10600TIP3 H188374 8.765 2.767 1.327 -0.1183 -0.1982 0.3557 10600TIP3 H288375 8.628 2.803 1.381 0.3135 1.8266 0.1977 10601TIP3 OH288376 6.715 3.526 8.486 0.1335 0.4074 -0.0872 10601TIP3 H188377 6.643 3.463 8.487 0.7457 -0.3581 2.2456 10601TIP3 H288378 6.768 3.501 8.410 -1.0661 -0.1434 -0.7730 10602TIP3 OH288379 6.466 0.728 12.191 -0.1124 -0.0572 -0.5441 10602TIP3 H188380 6.384 0.720 12.239 0.7616 -0.7968 0.9059 10602TIP3 H288381 6.516 0.650 12.215 1.8334 1.3476 0.2887 10603TIP3 OH288382 0.159 2.913 10.139 -0.4735 -0.1077 0.6945 10603TIP3 H188383 0.214 2.991 10.136 1.5100 -1.3137 2.5640 10603TIP3 H288384 0.110 2.922 10.221 -0.2382 -0.7907 0.9205 10604TIP3 OH288385 3.339 0.112 2.361 0.0742 -0.1067 0.0819 10604TIP3 H188386 3.248 0.129 2.336 0.2619 0.4370 -0.2533 10604TIP3 H288387 3.375 0.199 2.382 2.0772 0.6639 -5.0926 10605TIP3 OH288388 5.323 6.083 1.885 -0.0078 0.3749 -0.0762 10605TIP3 H188389 5.243 6.062 1.836 0.2709 -0.2167 -0.2923 10605TIP3 H288390 5.382 6.119 1.819 0.5106 -0.7924 -0.2755 10606TIP3 OH288391 1.817 1.718 2.056 0.1115 0.3735 0.3266 10606TIP3 H188392 1.760 1.794 2.056 -0.0897 0.2282 -0.7205 10606TIP3 H288393 1.903 1.752 2.031 0.0121 0.2477 -0.1830 10607TIP3 OH288394 9.915 7.916 11.219 0.2117 0.1553 -0.0984 10607TIP3 H188395 9.955 7.853 11.279 0.8152 0.0735 -0.5745 10607TIP3 H288396 9.989 7.970 11.189 0.1905 -0.7976 -1.9628 10608TIP3 OH288397 10.598 11.036 10.383 0.0262 0.4762 0.1114 10608TIP3 H188398 10.655 11.084 10.442 0.3096 0.1444 0.1102 10608TIP3 H288399 10.509 11.061 10.410 0.1256 -0.2923 1.2181 10609TIP3 OH288400 1.287 8.758 0.823 -0.4004 -0.3870 -0.0174 10609TIP3 H188401 1.224 8.704 0.775 -0.4129 0.7444 -1.3255 10609TIP3 H288402 1.233 8.808 0.885 -0.8012 0.3691 -0.9385 10610TIP3 OH288403 5.886 7.848 0.477 0.2709 1.0192 0.9890 10610TIP3 H188404 5.819 7.798 0.430 1.5451 -0.1838 0.3582 10610TIP3 H288405 5.868 7.939 0.455 0.1958 0.5635 -1.0590 10611TIP3 OH288406 8.899 9.692 10.304 -0.0968 0.1704 0.1657 10611TIP3 H188407 8.906 9.737 10.220 -0.0213 -0.3545 -0.1112 10611TIP3 H288408 8.815 9.720 10.339 0.6809 1.8748 0.7941 10612TIP3 OH288409 7.963 11.515 10.081 0.5883 0.1037 0.1540 10612TIP3 H188410 8.037 11.528 10.021 1.6857 2.1016 1.7940 10612TIP3 H288411 7.894 11.571 10.046 0.3768 -0.5448 -0.4995 10613TIP3 OH288412 6.852 4.644 9.401 -0.3616 -0.1995 -0.1653 10613TIP3 H188413 6.826 4.686 9.319 -3.0309 1.2506 1.3069 10613TIP3 H288414 6.900 4.713 9.448 -0.4441 -0.4172 0.2370 10614TIP3 OH288415 7.037 10.063 10.742 -0.2464 -0.0519 0.7468 10614TIP3 H188416 6.953 10.039 10.780 -0.6683 0.4194 0.1319 10614TIP3 H288417 7.015 10.106 10.659 0.6229 -0.5350 0.2469 10615TIP3 OH288418 8.160 5.155 11.310 0.4403 -0.2619 -0.5937 10615TIP3 H188419 8.243 5.110 11.294 0.5704 0.1907 -1.2238 10615TIP3 H288420 8.162 5.177 11.403 1.5008 0.6900 -0.8268 10616TIP3 OH288421 3.422 4.791 5.037 0.4570 0.2007 0.2179 10616TIP3 H188422 3.429 4.699 5.062 -2.2868 -0.1095 0.1063 10616TIP3 H288423 3.362 4.829 5.102 -1.3632 0.9954 -1.8297 10617TIP3 OH288424 6.556 10.229 8.948 0.2327 -0.8697 -0.1679 10617TIP3 H188425 6.514 10.227 8.862 -0.2517 0.4213 0.0212 10617TIP3 H288426 6.576 10.321 8.964 -1.2235 -0.8033 1.7996 10618TIP3 OH288427 3.179 6.545 1.074 -0.4315 -0.9373 -0.0770 10618TIP3 H188428 3.231 6.510 1.002 0.3926 -2.6122 1.2839 10618TIP3 H288429 3.238 6.604 1.120 -0.2816 -1.4956 0.4517 10619TIP3 OH288430 4.630 0.667 12.671 -0.1918 -0.2441 0.1916 10619TIP3 H188431 4.691 0.609 12.717 -0.1595 -0.6327 -0.3268 10619TIP3 H288432 4.687 0.724 12.618 -0.2524 -0.2270 0.1444 10620TIP3 OH288433 4.600 3.831 0.571 -0.2357 -0.1682 -0.1299 10620TIP3 H188434 4.669 3.799 0.513 0.4229 0.6783 0.1620 10620TIP3 H288435 4.557 3.753 0.604 0.6476 -0.7034 -0.2412 10621TIP3 OH288436 9.067 10.749 11.596 -0.5621 0.4362 0.2530 10621TIP3 H188437 8.999 10.698 11.641 -0.0332 0.1137 0.6982 10621TIP3 H288438 9.141 10.748 11.656 0.1202 0.0988 -0.5812 10622TIP3 OH288439 5.023 7.746 11.726 0.4826 0.0039 -0.0712 10622TIP3 H188440 4.933 7.754 11.758 0.7490 0.2418 0.6384 10622TIP3 H288441 5.014 7.716 11.636 -0.3714 2.0197 -0.7111 10623TIP3 OH288442 11.054 11.449 13.315 0.1232 0.4681 0.2838 10623TIP3 H188443 11.053 11.413 13.404 -1.7556 -0.8753 -0.2243 10623TIP3 H288444 11.143 11.432 13.284 0.0090 -1.6069 0.9461 10624TIP3 OH288445 5.087 11.541 10.854 0.4402 0.0414 0.0723 10624TIP3 H188446 5.072 11.457 10.897 0.2462 0.5926 1.1055 10624TIP3 H288447 5.143 11.589 10.915 0.5873 0.6467 -0.5334 10625TIP3 OH288448 8.253 4.417 13.421 0.2561 -0.1026 -0.0860 10625TIP3 H188449 8.291 4.385 13.503 2.0154 0.9429 -0.4473 10625TIP3 H288450 8.227 4.337 13.375 0.5898 -0.7800 0.8559 10626TIP3 OH288451 4.989 0.966 9.337 0.2634 0.0387 -0.0484 10626TIP3 H188452 4.987 0.972 9.432 -0.7439 -0.3086 -0.0329 10626TIP3 H288453 5.079 0.987 9.313 -0.0667 2.7972 0.7818 10627TIP3 OH288454 1.497 10.946 0.117 0.0361 0.3024 0.2526 10627TIP3 H188455 1.547 10.975 0.193 -2.1349 2.4961 0.9569 10627TIP3 H288456 1.529 10.858 0.100 1.2074 0.0496 3.1745 10628TIP3 OH288457 11.178 0.182 2.896 -0.3689 0.4729 -0.4110 10628TIP3 H188458 11.121 0.246 2.853 0.3778 1.3796 -0.1025 10628TIP3 H288459 11.205 0.123 2.826 -1.6412 0.0568 -0.5614 10629TIP3 OH288460 7.555 4.685 9.879 -0.0681 -0.4078 -0.2331 10629TIP3 H188461 7.616 4.639 9.937 -0.5696 -0.3958 0.3126 10629TIP3 H288462 7.545 4.626 9.804 3.1780 0.9979 -1.9792 10630TIP3 OH288463 7.447 3.253 8.188 -0.4751 0.2804 0.6522 10630TIP3 H188464 7.480 3.316 8.252 -1.6711 -1.6583 3.3708 10630TIP3 H288465 7.356 3.239 8.214 -0.7702 -1.1723 -1.0353 10631TIP3 OH288466 1.244 1.797 10.774 1.0321 -0.3209 -0.4796 10631TIP3 H188467 1.150 1.793 10.757 1.2675 -0.0783 -1.9229 10631TIP3 H288468 1.251 1.793 10.869 -0.2890 -3.4422 -0.3851 10632TIP3 OH288469 11.125 8.805 1.173 0.0255 -0.1323 0.7479 10632TIP3 H188470 11.147 8.851 1.254 1.3000 -0.1727 0.4555 10632TIP3 H288471 11.196 8.741 1.162 0.5377 0.6540 -0.9765 10633TIP3 OH288472 2.249 4.782 9.562 -0.0562 -0.1222 -0.0483 10633TIP3 H188473 2.200 4.790 9.644 0.5421 2.3350 0.1440 10633TIP3 H288474 2.226 4.695 9.529 -1.7026 -0.4719 1.8148 10634TIP3 OH288475 8.197 7.861 0.865 0.2714 -0.0065 -0.0795 10634TIP3 H188476 8.273 7.918 0.872 -0.6640 1.3271 -0.3361 10634TIP3 H288477 8.123 7.921 0.859 -0.6975 -1.2421 -1.0399 10635TIP3 OH288478 4.779 6.905 11.145 0.0166 0.0273 -0.6521 10635TIP3 H188479 4.842 6.948 11.203 0.4792 -0.1169 -1.0390 10635TIP3 H288480 4.766 6.819 11.185 -2.4093 1.1517 1.2230 10636TIP3 OH288481 10.551 4.829 10.368 0.3848 -0.3825 0.4279 10636TIP3 H188482 10.467 4.789 10.388 -0.1718 0.9155 0.7600 10636TIP3 H288483 10.616 4.767 10.401 -0.4518 0.7052 4.5717 10637TIP3 OH288484 8.714 11.303 10.389 0.1522 0.2362 -0.0171 10637TIP3 H188485 8.628 11.282 10.427 -0.9195 1.8677 -1.4063 10637TIP3 H288486 8.770 11.231 10.417 -1.8842 -1.3654 0.1982 10638TIP3 OH288487 5.972 2.988 10.946 -0.2118 -0.2093 0.1530 10638TIP3 H188488 5.968 2.893 10.934 1.7098 -0.0109 -2.9903 10638TIP3 H288489 6.052 3.003 10.996 -0.1866 -0.1935 0.1079 10639TIP3 OH288490 8.036 2.664 9.954 0.3813 0.1099 0.4382 10639TIP3 H188491 7.948 2.693 9.931 0.7335 0.1067 -1.0414 10639TIP3 H288492 8.082 2.745 9.978 -0.0752 0.0790 1.4632 10640TIP3 OH288493 6.652 5.010 11.873 0.8229 0.0594 0.1417 10640TIP3 H188494 6.640 5.080 11.937 2.3456 -0.2310 0.7684 10640TIP3 H288495 6.609 4.934 11.912 2.2741 -0.2847 1.1548 10641TIP3 OH288496 6.682 2.917 8.370 -0.4071 -0.4360 -0.1429 10641TIP3 H188497 6.669 3.008 8.345 -0.7456 -0.1578 1.0031 10641TIP3 H288498 6.595 2.887 8.397 -0.3182 -1.1241 -0.5997 10642TIP3 OH288499 7.215 2.918 13.021 -0.1216 -0.2107 -0.2942 10642TIP3 H188500 7.142 2.891 13.077 0.5326 0.2048 0.8013 10642TIP3 H288501 7.249 2.836 12.985 -0.5806 -0.4845 -0.1224 10643TIP3 OH288502 4.974 11.542 8.235 0.4568 -0.4481 -0.1619 10643TIP3 H188503 5.036 11.604 8.197 0.2894 0.2448 0.6607 10643TIP3 H288504 4.920 11.595 8.294 0.2954 -1.3743 0.5491 10644TIP3 OH288505 9.560 1.724 13.183 -0.1596 0.3731 0.6790 10644TIP3 H188506 9.632 1.786 13.176 0.1945 -0.1327 -0.2819 10644TIP3 H288507 9.558 1.701 13.276 -0.2929 1.7895 1.0446 10645TIP3 OH288508 5.536 9.231 9.272 -0.3044 0.0058 0.0574 10645TIP3 H188509 5.619 9.236 9.226 -0.3292 0.1096 0.0244 10645TIP3 H288510 5.546 9.157 9.333 -0.3857 -0.3362 -0.3446 10646TIP3 OH288511 7.389 5.824 8.630 -0.1891 -0.2734 -0.7575 10646TIP3 H188512 7.296 5.817 8.652 -0.1542 -1.2905 -0.8853 10646TIP3 H288513 7.401 5.767 8.554 0.4822 0.0740 -0.9257 10647TIP3 OH288514 6.243 7.664 12.846 0.7478 -0.3719 -0.2301 10647TIP3 H188515 6.204 7.696 12.764 0.6288 1.2201 0.4133 10647TIP3 H288516 6.334 7.645 12.823 0.6508 -0.1923 -0.7868 10648TIP3 OH288517 7.698 1.112 12.206 -0.4673 0.4484 0.2582 10648TIP3 H188518 7.725 1.035 12.157 0.9682 0.0714 1.5397 10648TIP3 H288519 7.655 1.078 12.284 0.4374 0.8941 0.9797 10649TIP3 OH288520 6.781 2.067 13.277 -0.1300 -0.7876 0.2380 10649TIP3 H188521 6.859 2.031 13.234 -0.6947 -1.4217 -0.2710 10649TIP3 H288522 6.779 2.023 13.362 0.1853 -0.6114 0.3371 10650TIP3 OH288523 4.099 0.808 10.440 0.4326 0.4320 -0.0590 10650TIP3 H188524 4.015 0.764 10.429 -0.4343 1.8120 0.7443 10650TIP3 H288525 4.098 0.841 10.530 1.8530 0.4453 -0.0229 10651TIP3 OH288526 4.473 2.542 12.531 0.5844 -0.3909 -0.3510 10651TIP3 H188527 4.489 2.475 12.597 -2.2658 -1.0590 -0.1982 10651TIP3 H288528 4.559 2.578 12.511 1.9091 -2.4319 1.3174 10652TIP3 OH288529 3.970 10.904 10.172 -0.3243 0.0600 0.4417 10652TIP3 H188530 3.954 10.997 10.156 -0.1838 -0.0986 -0.6855 10652TIP3 H288531 3.896 10.859 10.132 0.3298 -0.3888 -0.2818 10653TIP3 OH288532 4.997 3.277 11.617 -0.2933 0.1301 0.3593 10653TIP3 H188533 4.963 3.337 11.550 -0.0480 1.2317 1.1990 10653TIP3 H288534 5.013 3.332 11.693 -0.2653 -1.0520 1.2398 10654TIP3 OH288535 2.837 3.048 1.285 -0.4123 -0.1221 -0.7711 10654TIP3 H188536 2.903 3.058 1.215 -0.3469 0.7178 -0.6018 10654TIP3 H288537 2.856 2.963 1.323 -0.2648 -0.4716 -1.5947 10655TIP3 OH288538 4.042 5.897 0.291 0.2345 0.3140 0.6072 10655TIP3 H188539 4.126 5.856 0.270 0.4036 0.9833 -0.0384 10655TIP3 H288540 3.998 5.906 0.207 -0.3227 0.3234 0.8996 10656TIP3 OH288541 8.720 2.997 10.766 -0.6571 -0.1453 -0.1271 10656TIP3 H188542 8.685 3.086 10.775 -1.8258 -0.4182 -1.5397 10656TIP3 H288543 8.683 2.965 10.683 1.2904 -1.2576 -0.6375 10657TIP3 OH288544 11.283 1.815 12.388 -0.4588 -0.0928 0.2195 10657TIP3 H188545 11.214 1.768 12.436 0.1274 -0.9691 0.2397 10657TIP3 H288546 11.264 1.907 12.402 0.5676 -0.2431 3.5328 10658TIP3 OH288547 8.726 2.576 9.076 -0.2284 0.2593 -0.5525 10658TIP3 H188548 8.678 2.614 9.002 0.1202 1.7073 -0.0726 10658TIP3 H288549 8.658 2.549 9.138 -0.4754 0.5714 -0.6872 10659TIP3 OH288550 5.110 3.341 11.055 -0.0435 -0.1066 -0.2219 10659TIP3 H188551 5.046 3.288 11.103 -2.9666 1.2321 -2.3428 10659TIP3 H288552 5.183 3.281 11.039 -1.9696 -2.6620 -0.0878 10660TIP3 OH288553 4.193 1.281 13.550 -0.0420 0.9518 0.0573 10660TIP3 H188554 4.274 1.238 13.524 0.0530 1.3905 -0.3906 10660TIP3 H288555 4.172 1.340 13.477 -1.4758 -0.1163 -0.4377 10661TIP3 OH288556 4.598 3.570 13.335 -0.3476 0.1044 0.0102 10661TIP3 H188557 4.510 3.608 13.334 -0.7409 -0.8039 -1.0514 10661TIP3 H288558 4.651 3.636 13.381 -1.8119 0.1130 1.8477 10662TIP3 OH288559 10.632 10.744 0.401 0.6206 0.2659 -0.1686 10662TIP3 H188560 10.556 10.686 0.401 0.9344 -0.1895 -1.6354 10662TIP3 H288561 10.612 10.809 0.469 -1.0020 0.0588 -0.3895 10663TIP3 OH288562 7.398 10.089 4.220 0.3380 0.0689 0.5575 10663TIP3 H188563 7.419 10.017 4.161 -1.0878 -0.2481 0.3975 10663TIP3 H288564 7.375 10.047 4.302 0.6630 0.4099 0.8257 10664TIP3 OH288565 5.453 0.580 8.715 0.1956 -0.1848 0.3457 10664TIP3 H188566 5.536 0.556 8.757 0.0105 -1.6616 -0.0516 10664TIP3 H288567 5.442 0.515 8.646 -0.8345 0.5715 -0.2192 10665TIP3 OH288568 9.253 2.937 4.124 0.2166 0.3145 -0.5259 10665TIP3 H188569 9.295 3.012 4.166 0.3728 0.8086 -1.5316 10665TIP3 H288570 9.267 2.864 4.185 1.7754 0.6591 -0.4357 10666TIP3 OH288571 4.902 8.905 3.391 -0.2383 -0.1621 -0.0399 10666TIP3 H188572 4.891 8.970 3.460 0.9463 -1.4426 1.4394 10666TIP3 H288573 4.929 8.825 3.437 2.5914 -0.5527 -2.0941 10667TIP3 OH288574 8.907 0.387 3.161 -0.5365 0.5125 0.3988 10667TIP3 H188575 8.943 0.316 3.214 1.4282 -0.1592 -1.6442 10667TIP3 H288576 8.965 0.461 3.178 -0.4455 0.5555 -0.0756 10668TIP3 OH288577 10.493 10.510 9.987 0.1943 -0.3457 -0.6409 10668TIP3 H188578 10.456 10.430 9.948 1.9430 -0.9624 -1.1263 10668TIP3 H288579 10.419 10.570 9.993 -0.7819 -1.3535 -1.9831 10669TIP3 OH288580 1.606 -0.004 12.401 0.1438 -0.3732 -0.5461 10669TIP3 H188581 1.524 0.022 12.360 0.6767 2.1716 -0.1784 10669TIP3 H288582 1.672 0.011 12.334 0.4879 -0.8824 -0.3250 10670TIP3 OH288583 2.338 7.174 13.050 -0.5187 -0.1500 -0.6935 10670TIP3 H188584 2.266 7.235 13.059 0.8792 1.4876 -0.0035 10670TIP3 H288585 2.369 7.185 12.960 -0.1839 0.2726 -0.5288 10671TIP3 OH288586 10.530 5.142 10.611 -0.4059 0.0248 0.2146 10671TIP3 H188587 10.581 5.189 10.677 0.4742 -0.6158 -0.0039 10671TIP3 H288588 10.515 5.056 10.649 2.4413 -1.3287 -1.4835 10672TIP3 OH288589 2.903 4.331 3.912 0.1254 -0.0287 -0.0905 10672TIP3 H188590 2.995 4.328 3.938 -0.4563 -1.4232 2.0639 10672TIP3 H288591 2.863 4.256 3.956 -2.1314 0.7639 -0.6494 10673TIP3 OH288592 5.061 8.853 2.501 0.5711 -0.1398 0.4312 10673TIP3 H188593 5.082 8.889 2.415 0.3327 0.3320 0.5625 10673TIP3 H288594 5.062 8.929 2.559 -0.3766 -0.2711 0.6370 10674TIP3 OH288595 5.737 4.979 4.676 0.1621 -0.1042 -0.3702 10674TIP3 H188596 5.778 5.065 4.668 -0.7979 0.3730 -0.2765 10674TIP3 H288597 5.756 4.951 4.765 0.7758 -0.1579 -0.5107 10675TIP3 OH288598 0.529 6.925 11.251 -0.5042 -0.5600 0.1638 10675TIP3 H188599 0.552 6.991 11.185 -0.4797 0.1451 0.8675 10675TIP3 H288600 0.559 6.962 11.334 -0.1396 -1.6324 0.5292 10676TIP3 OH288601 0.746 4.359 1.502 0.8503 -0.4479 -0.1838 10676TIP3 H188602 0.697 4.349 1.584 -0.4035 0.2414 -0.8170 10676TIP3 H288603 0.773 4.270 1.479 0.6424 -0.7273 0.6316 10677TIP3 OH288604 7.509 4.480 0.782 -0.0085 0.1380 0.4399 10677TIP3 H188605 7.523 4.573 0.766 0.5295 -0.1008 -0.5763 10677TIP3 H288606 7.495 4.474 0.876 1.2368 1.1005 0.7189 10678TIP3 OH288607 11.509 7.281 4.578 -0.2284 0.1711 0.4564 10678TIP3 H188608 11.554 7.204 4.613 0.9609 0.0622 -1.2081 10678TIP3 H288609 11.418 7.269 4.603 0.4963 0.1605 3.5570 10679TIP3 OH288610 0.779 6.776 11.357 -0.0378 0.3915 0.2757 10679TIP3 H188611 0.703 6.780 11.300 -0.8409 -1.3112 1.1332 10679TIP3 H288612 0.851 6.749 11.300 -0.2819 1.0729 -0.3644 10680TIP3 OH288613 4.950 1.831 10.789 -0.4902 0.1837 0.3824 10680TIP3 H188614 4.876 1.786 10.748 -1.4231 2.6667 -0.8597 10680TIP3 H288615 5.026 1.779 10.764 -1.5475 -1.0210 -0.4805 10681TIP3 OH288616 6.944 2.721 10.258 0.2848 0.2514 0.1007 10681TIP3 H188617 6.920 2.645 10.204 0.3374 -0.8259 1.5065 10681TIP3 H288618 7.037 2.734 10.242 0.4145 -0.3887 0.3007 10682TIP3 OH288619 3.576 1.994 9.066 0.4211 0.7889 -0.1543 10682TIP3 H188620 3.600 1.984 8.974 1.3425 0.6652 0.0928 10682TIP3 H288621 3.523 1.916 9.085 -1.2213 1.6480 -1.0107 10683TIP3 OH288622 0.180 5.360 13.346 -0.0075 -0.0757 0.2032 10683TIP3 H188623 0.125 5.349 13.423 0.0404 1.1105 0.4254 10683TIP3 H288624 0.119 5.363 13.272 -0.3726 2.1914 0.5332 10684TIP3 OH288625 5.174 6.334 2.396 0.9885 0.3899 -0.4740 10684TIP3 H188626 5.163 6.284 2.477 1.7566 2.7714 1.1931 10684TIP3 H288627 5.093 6.318 2.348 -0.0570 -0.1058 1.3403 10685TIP3 OH288628 10.827 0.147 0.009 0.0441 0.5263 0.3297 10685TIP3 H188629 10.744 0.103 0.030 -0.7469 0.9494 -1.6477 10685TIP3 H288630 10.882 0.077 -0.025 -0.0235 0.4971 0.2792 10686TIP3 OH288631 3.510 6.041 9.500 -0.1528 -0.4952 0.4862 10686TIP3 H188632 3.462 5.958 9.498 0.4197 -0.8193 -0.8037 10686TIP3 H288633 3.479 6.085 9.579 -1.8456 -1.1086 0.1922 10687TIP3 OH288634 4.821 7.990 3.413 -0.4592 0.4197 0.0192 10687TIP3 H188635 4.756 8.038 3.464 -1.6324 -1.2439 0.1652 10687TIP3 H288636 4.794 7.898 3.419 0.3844 -0.0362 -2.1389 10688TIP3 OH288637 5.659 9.407 0.223 0.4289 -0.5139 -0.2903 10688TIP3 H188638 5.647 9.427 0.315 -0.7915 2.1159 -0.9415 10688TIP3 H288639 5.581 9.442 0.180 -0.1915 -3.6777 -2.1390 10689TIP3 OH288640 4.881 6.368 1.823 0.0581 -0.4162 -0.0434 10689TIP3 H188641 4.960 6.362 1.877 0.4199 -0.7656 -0.6007 10689TIP3 H288642 4.814 6.400 1.882 0.6209 -0.1127 0.4410 10690TIP3 OH288643 3.852 4.360 12.932 -0.0486 -0.2033 -0.0815 10690TIP3 H188644 3.775 4.391 12.980 1.9967 -0.6471 3.8502 10690TIP3 H288645 3.921 4.421 12.956 1.6477 -1.8544 -0.5933 10691TIP3 OH288646 7.360 11.294 10.309 0.1577 0.9424 -0.1050 10691TIP3 H188647 7.295 11.260 10.370 0.7083 3.0572 1.7611 10691TIP3 H288648 7.421 11.344 10.363 3.3562 -0.8498 -1.7571 10692TIP3 OH288649 4.278 8.833 9.991 -0.3420 0.0265 0.3523 10692TIP3 H188650 4.262 8.888 10.067 -0.8192 0.5826 -0.1345 10692TIP3 H288651 4.200 8.845 9.936 0.7579 1.1025 -1.0853 10693TIP3 OH288652 1.631 7.879 9.294 0.3414 -0.7768 0.4970 10693TIP3 H188653 1.567 7.883 9.223 1.3303 0.4097 -0.3910 10693TIP3 H288654 1.579 7.879 9.374 -0.8338 2.2424 -0.1227 10694TIP3 OH288655 4.404 9.795 12.511 -0.2412 0.0415 -0.4315 10694TIP3 H188656 4.396 9.865 12.576 1.1267 -0.2116 0.0537 10694TIP3 H288657 4.466 9.829 12.447 -0.0121 -0.5001 -0.5039 10695TIP3 OH288658 0.261 1.961 9.939 0.3998 0.8302 -0.8122 10695TIP3 H188659 0.305 1.893 9.989 1.1892 1.0765 -1.1532 10695TIP3 H288660 0.256 1.925 9.850 -0.7351 0.5137 -0.6382 10696TIP3 OH288661 2.119 2.928 2.644 0.0448 0.3069 0.0972 10696TIP3 H188662 2.196 2.955 2.594 0.5220 0.1630 0.7557 10696TIP3 H288663 2.074 2.867 2.585 0.5817 0.1662 -0.1753 10697TIP3 OH288664 1.890 1.265 2.755 0.0147 -0.0642 0.4335 10697TIP3 H188665 1.919 1.329 2.689 0.0287 -0.0470 0.4562 10697TIP3 H288666 1.804 1.297 2.782 0.3464 0.3784 1.0039 10698TIP3 OH288667 11.551 6.511 0.444 -0.2218 0.3132 0.1989 10698TIP3 H188668 11.543 6.437 0.384 2.1031 0.4305 -0.3234 10698TIP3 H288669 11.612 6.480 0.511 -0.1841 1.3457 0.6525 10699TIP3 OH288670 6.657 3.269 11.507 -0.6721 0.1002 0.6258 10699TIP3 H188671 6.578 3.274 11.454 -0.6656 -0.4443 0.5595 10699TIP3 H288672 6.666 3.177 11.529 0.3452 0.0335 0.0135 10700TIP3 OH288673 1.346 2.962 12.435 -0.5104 0.1372 0.0277 10700TIP3 H188674 1.312 3.018 12.505 -0.5648 1.6441 -1.1561 10700TIP3 H288675 1.412 2.908 12.478 -0.1183 1.4309 1.1436 10701TIP3 OH288676 11.410 1.644 10.831 0.4713 -0.1289 -0.4376 10701TIP3 H188677 11.484 1.703 10.843 -0.6333 1.1775 0.3262 10701TIP3 H288678 11.349 1.668 10.900 -1.1432 -0.3736 -1.7101 10702TIP3 OH288679 2.315 8.371 3.661 -0.2500 -0.3941 -0.0890 10702TIP3 H188680 2.385 8.436 3.669 -0.1917 -0.6262 1.9794 10702TIP3 H288681 2.234 8.423 3.662 -0.1578 -0.2468 -0.2640 10703TIP3 OH288682 8.429 6.830 8.985 -0.5693 -0.5056 -0.0491 10703TIP3 H188683 8.386 6.748 8.965 2.7299 -2.1823 -1.0473 10703TIP3 H288684 8.380 6.866 9.059 -3.9566 -1.7540 -1.4910 10704TIP3 OH288685 0.456 10.237 3.754 -0.1599 -0.0509 0.6827 10704TIP3 H188686 0.503 10.320 3.768 -1.7501 0.6679 2.1666 10704TIP3 H288687 0.423 10.242 3.665 0.5802 0.4640 0.4263 10705TIP3 OH288688 8.890 0.752 11.130 -0.4449 -0.0292 -0.6128 10705TIP3 H188689 8.893 0.728 11.223 2.0256 0.1929 -0.5545 10705TIP3 H288690 8.967 0.710 11.092 -1.3795 -0.0800 -2.5906 10706TIP3 OH288691 7.580 3.257 10.777 0.2502 -0.2556 -0.1641 10706TIP3 H188692 7.580 3.333 10.718 0.9449 0.3046 0.5425 10706TIP3 H288693 7.651 3.202 10.744 -0.6620 -0.9302 -1.0664 10707TIP3 OH288694 8.468 7.977 11.718 -0.2023 -0.3137 -0.6370 10707TIP3 H188695 8.404 8.020 11.662 -0.8482 1.3828 1.2558 10707TIP3 H288696 8.417 7.916 11.771 -0.2608 0.8402 0.6865 10708TIP3 OH288697 0.609 6.210 13.617 0.0620 0.4416 -0.3756 10708TIP3 H188698 0.596 6.189 13.525 1.5848 0.2409 -0.5732 10708TIP3 H288699 0.678 6.276 13.617 0.7720 -0.2696 0.6531 10709TIP3 OH288700 1.712 6.565 1.181 0.1849 0.1266 0.0290 10709TIP3 H188701 1.806 6.573 1.163 -0.0162 0.2072 -1.0472 10709TIP3 H288702 1.673 6.643 1.144 -0.3189 0.1023 0.4872 10710TIP3 OH288703 11.448 8.135 11.532 0.5051 0.4885 0.0962 10710TIP3 H188704 11.522 8.075 11.517 0.3640 -0.0124 1.3110 10710TIP3 H288705 11.489 8.219 11.551 0.7100 0.7396 -1.3081 10711TIP3 OH288706 11.576 2.530 10.644 0.0170 0.5070 0.2500 10711TIP3 H188707 11.501 2.574 10.686 0.6559 1.8918 0.0036 10711TIP3 H288708 11.539 2.486 10.568 -0.8167 -0.2769 1.0827 10712TIP3 OH288709 6.111 3.816 11.114 0.2909 0.5358 0.4572 10712TIP3 H188710 6.141 3.757 11.046 1.1939 -0.0214 1.3104 10712TIP3 H288711 6.027 3.850 11.082 0.1391 -0.6011 -0.3948 10713TIP3 OH288712 5.251 1.904 1.489 0.6824 0.3465 -0.1293 10713TIP3 H188713 5.312 1.969 1.456 -1.3924 1.4094 -2.1702 10713TIP3 H288714 5.250 1.835 1.423 -0.5608 0.5278 -0.3345 10714TIP3 OH288715 8.587 4.699 9.640 -0.7898 -0.0852 0.0991 10714TIP3 H188716 8.682 4.691 9.636 -0.9074 -1.6171 -0.0469 10714TIP3 H288717 8.558 4.676 9.552 -1.4209 -1.8786 0.7522 10715TIP3 OH288718 6.222 9.988 8.841 0.4044 -0.2242 0.3594 10715TIP3 H188719 6.172 10.050 8.895 -0.8236 -0.9328 0.0761 10715TIP3 H288720 6.178 9.904 8.855 1.9418 -1.0213 0.6076 10716TIP3 OH288721 5.881 10.003 4.292 -0.5875 -0.5075 -0.5944 10716TIP3 H188722 5.863 10.068 4.360 -0.6245 1.0809 -2.0354 10716TIP3 H288723 5.808 10.013 4.230 0.9851 0.3114 -2.4041 10717TIP3 OH288724 2.632 6.139 3.184 -0.1134 -0.2544 0.3505 10717TIP3 H188725 2.642 6.099 3.098 1.5714 -0.7739 0.7689 10717TIP3 H288726 2.657 6.071 3.246 -2.6688 -0.3828 1.3870 10718TIP3 OH288727 7.320 9.554 13.208 0.1761 0.2215 0.1851 10718TIP3 H188728 7.241 9.530 13.258 0.9094 -1.3216 0.6802 10718TIP3 H288729 7.328 9.484 13.143 -0.3581 1.8241 -1.6634 10719TIP3 OH288730 11.063 5.756 12.528 0.1447 0.3766 -0.1705 10719TIP3 H188731 11.066 5.732 12.621 -0.9988 1.3068 0.1277 10719TIP3 H288732 11.154 5.772 12.505 0.3816 0.7676 0.9729 10720TIP3 OH288733 3.348 1.534 8.773 0.0546 -0.0708 -0.0847 10720TIP3 H188734 3.397 1.615 8.785 -0.1840 0.7165 -3.4818 10720TIP3 H288735 3.377 1.500 8.689 -1.7502 -2.1628 0.0367 10721TIP3 OH288736 9.352 4.785 9.640 -0.5209 -0.2196 -0.1475 10721TIP3 H188737 9.322 4.761 9.553 -0.0864 -0.6234 -0.1877 10721TIP3 H288738 9.345 4.705 9.692 0.5349 -0.3394 -0.1720 10722TIP3 OH288739 7.431 2.744 0.557 0.1919 -0.1116 -0.1703 10722TIP3 H188740 7.503 2.807 0.558 0.8821 -0.7147 -3.1326 10722TIP3 H288741 7.474 2.659 0.557 -0.6599 -0.5702 0.8256 10723TIP3 OH288742 7.451 7.039 11.962 -0.0547 0.3173 0.8472 10723TIP3 H188743 7.468 7.126 11.925 -0.4448 0.4090 0.8774 10723TIP3 H288744 7.461 7.051 12.056 -1.1114 0.5824 0.9488 10724TIP3 OH288745 9.769 0.391 12.515 -0.3074 0.6497 -0.3401 10724TIP3 H188746 9.769 0.434 12.601 -0.0748 -0.6078 0.3035 10724TIP3 H288747 9.707 0.319 12.525 -1.2625 1.2622 -1.6368 10725TIP3 OH288748 0.392 11.200 12.693 0.1076 0.6948 0.3832 10725TIP3 H188749 0.442 11.147 12.756 0.8696 1.0988 0.1416 10725TIP3 H288750 0.459 11.254 12.650 -0.6385 1.8425 0.6172 10726TIP3 OH288751 10.196 1.280 9.302 -0.2610 0.8731 0.2519 10726TIP3 H188752 10.154 1.230 9.231 1.1443 -0.4995 0.3222 10726TIP3 H288753 10.124 1.301 9.362 -1.4016 1.6481 -1.3090 10727TIP3 OH288754 6.949 0.745 9.240 -0.2768 0.3352 -0.4369 10727TIP3 H188755 6.935 0.653 9.261 -0.3525 0.2198 -0.9639 10727TIP3 H288756 6.871 0.770 9.189 -0.9292 1.0796 0.8838 10728TIP3 OH288757 8.811 4.171 8.263 -0.2853 -0.3163 -0.2000 10728TIP3 H188758 8.906 4.161 8.271 -0.0060 -0.5068 -2.7271 10728TIP3 H288759 8.776 4.084 8.284 0.3355 -0.8857 -1.3755 10729TIP3 OH288760 6.169 9.531 10.236 0.1144 -0.1722 -0.8680 10729TIP3 H188761 6.154 9.450 10.285 1.0613 0.1995 0.0999 10729TIP3 H288762 6.082 9.563 10.214 -0.3033 -0.8939 -0.3010 10730TIP3 OH288763 10.618 7.476 8.767 0.0519 -0.7437 -0.3367 10730TIP3 H188764 10.702 7.521 8.774 -1.1928 1.8090 -0.5728 10730TIP3 H288765 10.554 7.539 8.799 -1.6443 -3.4199 2.0509 10731TIP3 OH288766 0.109 7.640 9.193 -0.0828 0.1977 0.4470 10731TIP3 H188767 0.156 7.559 9.212 -1.6028 -0.9130 -0.3588 10731TIP3 H288768 0.169 7.689 9.137 -0.2295 -1.6292 -1.4148 10732TIP3 OH288769 7.137 0.949 13.091 -0.2127 -0.7220 0.8222 10732TIP3 H188770 7.216 0.969 13.142 -1.3404 -0.8709 2.6980 10732TIP3 H288771 7.086 1.030 13.094 -0.3307 -0.7541 -0.0506 10733TIP3 OH288772 6.342 1.180 11.547 0.9394 0.1306 0.2928 10733TIP3 H188773 6.360 1.116 11.479 1.2822 0.0850 0.4247 10733TIP3 H288774 6.337 1.129 11.628 -3.7860 -0.5139 -0.1345 10734TIP3 OH288775 1.992 3.612 8.925 -0.1146 -0.3995 0.3191 10734TIP3 H188776 2.065 3.583 8.870 -0.9751 -0.6844 -0.7103 10734TIP3 H288777 1.981 3.705 8.902 0.2150 -0.2366 0.8144 10735TIP3 OH288778 3.149 10.938 3.230 -0.1485 0.8026 0.0537 10735TIP3 H188779 3.127 10.943 3.137 0.8934 0.2783 -0.2327 10735TIP3 H288780 3.083 10.878 3.266 -0.1461 0.4696 -0.4776 10736TIP3 OH288781 2.795 3.550 12.016 -0.3969 -0.1524 -0.4007 10736TIP3 H188782 2.881 3.592 12.017 -1.3549 1.9339 0.5160 10736TIP3 H288783 2.807 3.473 11.961 1.4831 1.3342 -2.2478 10737TIP3 OH288784 1.118 3.545 2.856 0.5438 -0.3532 -0.3516 10737TIP3 H188785 1.030 3.529 2.823 0.6016 -1.1268 -0.1620 10737TIP3 H288786 1.107 3.565 2.949 0.4046 1.5654 -0.7418 10738TIP3 OH288787 0.353 6.102 11.566 0.4474 0.4026 0.2196 10738TIP3 H188788 0.343 6.126 11.658 -1.4190 0.8572 -0.0551 10738TIP3 H288789 0.432 6.148 11.537 0.8788 0.5009 1.5021 10739TIP3 OH288790 6.709 3.305 9.082 -0.2685 -0.4106 0.4218 10739TIP3 H188791 6.685 3.273 8.995 -2.0063 -0.2054 0.7903 10739TIP3 H288792 6.629 3.344 9.116 1.2214 2.7346 0.7339 10740TIP3 OH288793 10.393 9.821 12.934 -0.4939 -0.0163 0.5406 10740TIP3 H188794 10.326 9.775 12.985 0.5960 -1.4732 0.7204 10740TIP3 H288795 10.398 9.908 12.975 -1.9263 -0.0489 0.8197 10741TIP3 OH288796 4.539 6.788 11.728 -0.3333 -0.0575 -0.0584 10741TIP3 H188797 4.627 6.794 11.765 -0.9643 2.0009 1.2991 10741TIP3 H288798 4.501 6.710 11.768 0.9266 -1.0966 -0.8432 10742TIP3 OH288799 9.929 6.613 1.872 -0.2709 -0.0380 0.0456 10742TIP3 H188800 9.961 6.524 1.888 2.8754 0.4958 -2.2925 10742TIP3 H288801 9.902 6.612 1.780 -0.7570 1.2797 0.1588 10743TIP3 OH288802 2.581 9.092 10.216 -0.1998 0.6512 0.1277 10743TIP3 H188803 2.506 9.045 10.252 1.0192 -1.5419 -0.0110 10743TIP3 H288804 2.657 9.048 10.255 1.1033 0.1188 -2.7687 10744TIP3 OH288805 7.715 8.685 0.524 0.2329 -0.2006 0.2192 10744TIP3 H188806 7.795 8.714 0.480 -0.8637 2.0963 -0.4362 10744TIP3 H288807 7.744 8.652 0.609 1.7842 1.7662 0.5109 10745TIP3 OH288808 3.119 6.031 10.779 0.1593 -0.4473 0.3410 10745TIP3 H188809 3.090 6.110 10.734 1.4368 0.4894 1.1062 10745TIP3 H288810 3.210 6.019 10.750 0.0855 -1.4432 0.4935 10746TIP3 OH288811 6.962 0.825 13.289 -0.6678 -0.2145 0.5866 10746TIP3 H188812 6.988 0.740 13.325 -1.7198 -0.1921 1.4557 10746TIP3 H288813 7.032 0.848 13.228 -0.0496 -1.4031 0.8228 10747TIP3 OH288814 0.871 4.389 11.189 0.7174 -0.1290 0.1725 10747TIP3 H188815 0.859 4.474 11.145 -1.0994 -0.6030 -0.3642 10747TIP3 H288816 0.965 4.383 11.205 0.9128 1.9410 0.1444 10748TIP3 OH288817 5.214 7.303 8.614 0.4276 0.0403 -0.2891 10748TIP3 H188818 5.303 7.326 8.587 1.2689 -1.6533 0.8927 10748TIP3 H288819 5.186 7.237 8.551 0.8174 -0.8925 0.4797 10749TIP3 OH288820 9.527 0.774 11.357 0.0883 -0.2579 0.3159 10749TIP3 H188821 9.516 0.769 11.262 -1.1562 -2.2802 0.5118 10749TIP3 H288822 9.484 0.856 11.381 -0.7814 -0.3695 -0.7417 10750TIP3 OH288823 8.581 3.217 10.571 0.4271 -0.7204 -0.1708 10750TIP3 H188824 8.592 3.255 10.658 -0.2460 0.3586 -0.5282 10750TIP3 H288825 8.614 3.284 10.511 -1.6226 -0.2651 -0.8721 10751TIP3 OH288826 1.169 1.289 11.723 0.3364 -0.3021 -0.0015 10751TIP3 H188827 1.112 1.224 11.683 1.8758 -1.2960 -0.6468 10751TIP3 H288828 1.146 1.371 11.679 -0.6645 -0.6416 -0.1433 10752TIP3 OH288829 4.723 3.518 9.374 -0.8704 -0.4079 0.0405 10752TIP3 H188830 4.752 3.502 9.284 1.1871 -0.2361 0.6319 10752TIP3 H288831 4.740 3.611 9.388 -0.2139 -0.6572 0.9372 10753TIP3 OH288832 4.710 8.971 0.252 -0.2510 -0.1101 -0.0051 10753TIP3 H188833 4.724 9.065 0.265 1.3239 -0.2369 -0.6370 10753TIP3 H288834 4.756 8.929 0.324 -1.4238 -0.3987 0.5969 10754TIP3 OH288835 10.770 9.673 13.180 0.2969 -0.4192 0.1934 10754TIP3 H188836 10.799 9.742 13.240 -0.3127 1.7090 -1.7984 10754TIP3 H288837 10.729 9.608 13.237 0.0237 1.3331 2.1215 10755TIP3 OH288838 2.093 4.666 12.711 -0.3589 -0.0652 -0.3658 10755TIP3 H188839 2.035 4.623 12.775 -1.4161 3.6439 1.4415 10755TIP3 H288840 2.176 4.620 12.720 -1.1526 -1.2294 1.9703 10756TIP3 OH288841 6.002 5.469 0.890 0.4845 -0.0793 0.6517 10756TIP3 H188842 5.944 5.544 0.895 0.0279 -0.3228 -0.5236 10756TIP3 H288843 5.954 5.398 0.933 0.1011 -0.1542 0.1189 10757TIP3 OH288844 5.580 10.190 0.255 -0.4294 0.3345 -0.0941 10757TIP3 H188845 5.655 10.154 0.207 0.0326 1.1610 -0.0208 10757TIP3 H288846 5.568 10.131 0.329 -1.1462 -0.9534 -1.1971 10758TIP3 OH288847 4.465 4.816 0.012 -0.1117 -0.5533 -0.3174 10758TIP3 H188848 4.404 4.848 -0.054 -1.0183 0.0199 0.7661 10758TIP3 H288849 4.511 4.894 0.043 1.1026 -0.9637 -1.0254 10759TIP3 OH288850 8.125 0.225 2.124 -0.1950 0.4938 -0.2563 10759TIP3 H188851 8.062 0.273 2.070 1.7406 -0.2629 -3.4756 10759TIP3 H288852 8.187 0.292 2.154 0.3615 0.6085 -1.5611 10760TIP3 OH288853 5.601 10.011 13.179 -0.4294 0.0847 -0.0543 10760TIP3 H188854 5.555 10.064 13.115 -0.5009 -0.7821 -0.7479 10760TIP3 H288855 5.601 10.063 13.259 0.3017 1.5121 -0.9500 10761TIP3 OH288856 4.587 7.126 8.832 0.0788 -0.1500 -0.3782 10761TIP3 H188857 4.537 7.045 8.844 -0.8785 0.6874 1.8965 10761TIP3 H288858 4.564 7.155 8.743 -2.6220 -0.4312 0.1386 10762TIP3 OH288859 8.512 4.956 10.619 -0.4474 0.1068 -0.0634 10762TIP3 H188860 8.540 4.866 10.638 -0.7791 -0.8714 -3.5891 10762TIP3 H288861 8.417 4.948 10.607 -0.2800 0.5920 -1.8605 10763TIP3 OH288862 3.626 2.675 10.275 -0.4564 -0.2786 -0.6671 10763TIP3 H188863 3.662 2.737 10.211 -0.3937 -0.7300 -1.0703 10763TIP3 H288864 3.544 2.645 10.236 -0.9319 0.2056 -0.0728 10764TIP3 OH288865 7.259 6.893 9.433 -0.3673 -0.8240 -0.0786 10764TIP3 H188866 7.285 6.828 9.498 -0.1180 -2.3141 -1.5830 10764TIP3 H288867 7.306 6.973 9.458 2.3355 -2.2359 -0.2216 10765TIP3 OH288868 3.345 11.443 12.613 0.5920 -0.1214 0.2293 10765TIP3 H188869 3.303 11.440 12.527 0.2543 -0.6513 0.4114 10765TIP3 H288870 3.377 11.353 12.627 4.0752 0.7635 -1.0454 10766TIP3 OH288871 5.335 3.694 5.019 -0.6900 -0.3419 0.0523 10766TIP3 H188872 5.319 3.659 4.931 0.3888 1.4303 -0.9188 10766TIP3 H288873 5.423 3.664 5.040 -0.3789 0.4223 -0.1183 10767TIP3 OH288874 2.029 7.048 12.914 0.4732 -0.1155 -0.2502 10767TIP3 H188875 2.037 7.134 12.955 -0.1294 0.8468 -2.0362 10767TIP3 H288876 2.096 7.047 12.845 -0.0112 -0.7688 -0.7333 10768TIP3 OH288877 4.139 2.044 13.473 0.0679 -0.3796 -0.2127 10768TIP3 H188878 4.231 2.048 13.497 -0.4738 -1.2838 2.2707 10768TIP3 H288879 4.129 1.959 13.430 0.3800 -0.2208 -0.6144 10769TIP3 OH288880 5.425 3.303 1.377 -0.0160 0.1822 1.0097 10769TIP3 H188881 5.519 3.317 1.376 -0.1611 1.4436 1.8840 10769TIP3 H288882 5.415 3.209 1.392 1.0785 -0.1311 -0.0450 10770TIP3 OH288883 2.532 1.684 9.927 -0.0166 0.3348 -0.2228 10770TIP3 H188884 2.585 1.686 9.848 -0.2397 1.5447 -0.3606 10770TIP3 H288885 2.451 1.641 9.901 0.9514 -1.7716 0.0532 10771TIP3 OH288886 5.101 11.269 8.920 0.0970 -0.3560 0.1975 10771TIP3 H188887 5.162 11.277 8.846 1.2151 0.6725 1.1776 10771TIP3 H288888 5.141 11.321 8.990 -1.6005 -0.1887 1.1071 10772TIP3 OH288889 3.204 10.672 10.806 -1.0991 0.4923 -0.1463 10772TIP3 H188890 3.184 10.658 10.898 -5.0265 1.1667 -0.7292 10772TIP3 H288891 3.239 10.761 10.802 -0.5296 0.3151 0.7005 10773TIP3 OH288892 4.921 1.026 9.649 0.5893 -0.3985 1.1047 10773TIP3 H188893 4.940 1.080 9.725 -2.5020 1.3406 0.8132 10773TIP3 H288894 4.858 0.961 9.680 1.7088 -1.7555 0.6675 10774TIP3 OH288895 8.476 2.127 10.499 -0.2403 -0.2926 0.0791 10774TIP3 H188896 8.501 2.081 10.579 1.9969 1.0644 0.2363 10774TIP3 H288897 8.541 2.100 10.434 -0.3063 0.7972 -0.4699 10775TIP3 OH288898 10.605 9.982 10.928 -0.4693 -0.0267 -0.0570 10775TIP3 H188899 10.535 9.964 10.991 -1.2002 -0.4548 -0.9789 10775TIP3 H288900 10.596 9.914 10.862 -0.1746 0.8553 -1.0280 10776TIP3 OH288901 5.343 0.996 12.703 -0.0277 -0.2801 -0.0100 10776TIP3 H188902 5.296 1.071 12.667 -0.9240 -0.7699 0.1091 10776TIP3 H288903 5.415 0.981 12.641 -1.9996 -1.6035 -2.1099 10777TIP3 OH288904 7.905 2.226 0.948 -0.1417 -0.2166 -0.8149 10777TIP3 H188905 7.842 2.215 0.876 -2.6071 -1.0060 1.2829 10777TIP3 H288906 7.941 2.139 0.963 -2.0084 -0.8037 0.7857 10778TIP3 OH288907 4.924 11.302 11.406 -0.2294 -0.2147 0.7417 10778TIP3 H188908 4.871 11.243 11.459 1.7272 -0.3149 2.7100 10778TIP3 H288909 4.959 11.365 11.468 1.5722 0.1069 -0.5352 10779TIP3 OH288910 10.004 3.935 12.940 0.1893 0.3373 0.5566 10779TIP3 H188911 10.029 3.997 13.008 -0.1053 1.3358 -0.2207 10779TIP3 H288912 9.969 3.989 12.869 0.4115 -0.6762 -0.3637 10780TIP3 OH288913 4.423 11.164 9.695 0.1095 0.2201 -0.4567 10780TIP3 H188914 4.511 11.144 9.662 -0.2406 0.2890 -1.4787 10780TIP3 H288915 4.371 11.087 9.671 -0.0713 0.0876 0.3285 10781TIP3 OH288916 2.145 6.791 1.816 0.1680 -0.1972 0.3638 10781TIP3 H188917 2.055 6.809 1.842 -0.7947 -1.7458 -1.6451 10781TIP3 H288918 2.164 6.857 1.750 -0.1464 -0.9478 -0.4890 10782TIP3 OH288919 7.423 0.551 2.336 0.2604 -0.6530 0.1119 10782TIP3 H188920 7.353 0.558 2.401 2.0377 0.8095 1.9897 10782TIP3 H288921 7.489 0.496 2.378 1.3050 0.0495 -0.5640 10783TIP3 OH288922 5.723 4.295 9.573 0.1571 -0.4228 -0.5026 10783TIP3 H188923 5.633 4.305 9.542 0.8217 2.4131 -1.8850 10783TIP3 H288924 5.777 4.323 9.499 2.3221 -3.2614 -0.2010 10784TIP3 OH288925 9.812 6.515 12.515 -0.1846 -0.1045 -0.3100 10784TIP3 H188926 9.818 6.585 12.450 -0.5484 -1.4494 -1.8515 10784TIP3 H288927 9.879 6.453 12.489 0.9933 0.2007 1.7844 10785TIP3 OH288928 6.077 6.935 13.330 0.1632 -0.7127 0.3320 10785TIP3 H188929 6.137 6.878 13.377 0.4912 -0.2412 0.4875 10785TIP3 H288930 5.992 6.922 13.372 0.4010 -0.4919 0.8838 10786TIP3 OH288931 9.320 3.159 8.560 -0.2262 0.5855 -0.2336 10786TIP3 H188932 9.266 3.102 8.505 -1.7225 1.7514 -0.0483 10786TIP3 H288933 9.319 3.243 8.515 1.9651 0.5110 -0.5195 10787TIP3 OH288934 1.103 7.238 1.393 0.2788 0.3980 -0.3714 10787TIP3 H188935 1.182 7.184 1.389 0.9214 1.0902 1.6125 10787TIP3 H288936 1.033 7.175 1.412 0.5618 -0.0684 -0.8323 10788TIP3 OH288937 10.504 7.844 10.119 0.6336 -0.2316 0.6953 10788TIP3 H188938 10.469 7.907 10.182 0.4114 -0.2022 0.5421 10788TIP3 H288939 10.428 7.794 10.090 0.7090 -0.1381 0.3313 10789TIP3 OH288940 6.820 9.898 10.550 -0.3926 0.3211 0.6263 10789TIP3 H188941 6.779 9.854 10.624 -0.3492 -0.5182 0.1678 10789TIP3 H288942 6.856 9.827 10.497 -0.7324 0.8778 -0.3787 10790TIP3 OH288943 8.150 0.062 11.617 -0.1793 -0.3871 0.2237 10790TIP3 H188944 8.210 0.008 11.668 0.1112 -0.9387 -0.6859 10790TIP3 H288945 8.190 0.150 11.620 -1.0619 0.0166 2.3583 10791TIP3 OH288946 0.402 5.914 11.146 -0.2391 -0.3278 0.6600 10791TIP3 H188947 0.356 5.979 11.093 -1.2226 0.3860 2.2815 10791TIP3 H288948 0.419 5.841 11.087 -0.8336 0.6280 -0.7303 10792TIP3 OH288949 9.049 3.347 0.317 0.3877 0.4075 -0.1160 10792TIP3 H188950 8.970 3.352 0.263 0.5591 1.3447 -0.2961 10792TIP3 H288951 9.101 3.278 0.276 -0.8411 -1.0803 0.7129 10793TIP3 OH288952 6.260 7.183 2.872 0.2217 -0.0131 -0.6074 10793TIP3 H188953 6.242 7.136 2.953 0.2920 -2.1395 -1.7523 10793TIP3 H288954 6.221 7.269 2.885 2.6153 0.7615 2.7193 10794TIP3 OH288955 6.921 3.927 1.178 0.3683 -0.2794 0.2728 10794TIP3 H188956 6.873 3.850 1.148 2.4852 -1.8445 0.6532 10794TIP3 H288957 6.853 3.990 1.202 -1.4281 -1.4078 -1.5632 10795TIP3 OH288958 4.196 1.491 9.206 -0.6305 0.8714 0.9244 10795TIP3 H188959 4.136 1.479 9.133 -2.3927 -1.8181 2.6079 10795TIP3 H288960 4.234 1.404 9.220 0.9428 1.7039 2.1760 10796TIP3 OH288961 9.276 3.280 13.412 0.0570 -0.3267 0.1878 10796TIP3 H188962 9.369 3.291 13.433 0.5053 0.4486 -1.9754 10796TIP3 H288963 9.252 3.361 13.367 -2.0850 0.0944 1.9175 10797TIP3 OH288964 10.268 3.921 10.658 0.3147 0.8058 0.3541 10797TIP3 H188965 10.274 3.944 10.750 0.6126 0.7397 0.3514 10797TIP3 H288966 10.350 3.874 10.639 1.3923 2.9309 -0.5420 10798TIP3 OH288967 3.356 3.025 13.215 -0.4776 0.0213 0.4013 10798TIP3 H188968 3.410 2.985 13.282 0.9299 1.0836 -0.0459 10798TIP3 H288969 3.419 3.060 13.152 -1.7293 0.2571 -0.7590 10799TIP3 OH288970 6.261 9.901 13.603 -0.2330 -0.1051 0.4235 10799TIP3 H188971 6.194 9.966 13.578 -1.1266 -0.7474 1.0887 10799TIP3 H288972 6.247 9.828 13.543 0.3933 0.0516 0.0659 10800TIP3 OH288973 0.920 6.381 9.499 0.2060 -0.4797 -0.7280 10800TIP3 H188974 0.952 6.321 9.566 0.7114 -1.8419 -2.1307 10800TIP3 H288975 0.999 6.415 9.456 -0.0032 2.1721 0.7842 10801TIP3 OH288976 7.776 11.638 9.148 -0.2005 -0.3447 -0.2408 10801TIP3 H188977 7.736 11.556 9.120 -2.2953 1.2796 -2.4757 10801TIP3 H288978 7.869 11.627 9.130 -0.4798 -2.1054 -0.7841 10802TIP3 OH288979 4.072 0.297 13.023 0.4810 0.1380 -0.1944 10802TIP3 H188980 4.019 0.372 12.995 0.4797 -0.0206 -0.6322 10802TIP3 H288981 4.097 0.317 13.113 0.4619 0.6536 -0.3001 10803TIP3 OH288982 5.918 7.410 4.952 0.0459 -0.2158 0.4561 10803TIP3 H188983 6.000 7.360 4.957 -0.0071 -0.2038 2.2657 10803TIP3 H288984 5.944 7.494 4.913 0.7456 -0.4954 0.2966 10804TIP3 OH288985 5.590 6.302 9.703 -0.0293 -0.4996 0.2323 10804TIP3 H188986 5.551 6.373 9.651 1.6235 -0.0473 -0.4637 10804TIP3 H288987 5.592 6.227 9.643 0.5537 -0.3885 0.1040 10805TIP3 OH288988 3.594 8.896 12.406 0.0982 -0.6182 -0.2784 10805TIP3 H188989 3.502 8.871 12.400 -0.0926 -0.0480 0.1086 10805TIP3 H288990 3.635 8.859 12.328 -0.0048 -2.7012 0.5900 10806TIP3 OH288991 5.852 10.521 0.011 -0.6475 0.9953 0.1672 10806TIP3 H188992 5.810 10.587 -0.044 -1.7888 0.7355 0.7038 10806TIP3 H288993 5.811 10.530 0.097 0.1322 0.4711 0.6159 10807TIP3 OH288994 3.491 10.615 11.813 0.1445 -0.2721 0.0378 10807TIP3 H188995 3.412 10.610 11.866 -0.3661 0.3619 -0.6540 10807TIP3 H288996 3.488 10.537 11.757 -0.1728 -0.0736 -0.2264 10808TIP3 OH288997 3.525 11.430 10.272 0.5028 0.3571 -0.2400 10808TIP3 H188998 3.449 11.487 10.284 0.2382 -0.2744 1.4624 10808TIP3 H288999 3.499 11.347 10.314 2.0323 0.0563 0.1700 10809TIP3 OH289000 9.188 10.455 1.378 0.0096 0.1582 0.0920 10809TIP3 H189001 9.164 10.436 1.287 -0.0968 -1.6046 0.4450 10809TIP3 H289002 9.141 10.388 1.429 0.5603 0.7328 1.3910 10810TIP3 OH289003 2.721 2.271 8.406 0.2932 -0.0215 -0.5902 10810TIP3 H189004 2.758 2.345 8.454 0.9434 -0.9626 0.4072 10810TIP3 H289005 2.661 2.230 8.467 0.9498 -1.1033 -0.6398 10811TIP3 OH289006 6.722 3.795 8.381 0.0772 0.1964 -0.2390 10811TIP3 H189007 6.641 3.836 8.412 -0.7042 -0.0390 -1.8999 10811TIP3 H289008 6.709 3.702 8.397 -0.4015 0.0567 -1.4176 10812TIP3 OH289009 7.749 5.948 8.445 -0.1181 -0.2790 -0.4248 10812TIP3 H189010 7.780 6.019 8.389 0.6702 0.3929 0.8235 10812TIP3 H289011 7.726 5.878 8.384 -2.4362 1.5330 -1.8452 10813TIP3 OH289012 10.025 10.900 12.088 -0.3514 1.2473 0.2411 10813TIP3 H189013 9.932 10.876 12.096 -0.4508 1.5051 -0.1222 10813TIP3 H289014 10.053 10.914 12.178 0.1544 -1.8235 0.6981 10814TIP3 OH289015 0.979 4.517 10.316 0.0993 -0.7506 -0.0559 10814TIP3 H189016 0.956 4.472 10.235 -1.3538 0.5102 -0.3897 10814TIP3 H289017 0.928 4.598 10.314 1.5003 0.2235 1.2169 10815TIP3 OH289018 1.405 8.179 10.858 -0.0183 0.4883 -0.2637 10815TIP3 H189019 1.431 8.183 10.950 -2.0044 0.8537 0.3321 10815TIP3 H289020 1.430 8.091 10.831 -0.7394 -0.1796 1.0995 10816TIP3 OH289021 1.729 5.676 2.840 -0.1296 0.0262 0.2984 10816TIP3 H189022 1.673 5.753 2.834 0.2436 0.3897 1.2734 10816TIP3 H289023 1.701 5.620 2.768 -0.5033 1.0035 -0.3309 10817TIP3 OH289024 8.192 2.275 11.668 0.4008 0.4004 0.2101 10817TIP3 H189025 8.221 2.355 11.711 2.0605 -0.6724 1.1695 10817TIP3 H289026 8.215 2.204 11.728 -0.3715 -0.8795 -0.9195 10818TIP3 OH289027 7.350 5.580 3.059 0.0892 0.3140 0.0013 10818TIP3 H189028 7.312 5.628 3.133 -0.1490 1.6973 -0.9841 10818TIP3 H289029 7.324 5.489 3.075 -0.3454 0.6450 1.3745 10819TIP3 OH289030 2.496 10.919 10.403 0.6484 0.0801 0.8363 10819TIP3 H189031 2.486 10.934 10.497 3.0319 1.1424 1.0077 10819TIP3 H289032 2.565 10.980 10.376 0.8303 -0.9825 -1.3853 10820TIP3 OH289033 9.003 9.327 11.988 0.4489 0.2638 0.2608 10820TIP3 H189034 9.079 9.369 11.946 -0.7795 1.1480 -1.1887 10820TIP3 H289035 9.033 9.239 12.011 1.7425 0.4078 -0.7963 10821TIP3 OH289036 4.730 4.335 0.275 0.0568 0.1981 -0.4766 10821TIP3 H189037 4.737 4.279 0.352 -0.1667 -0.6734 -1.0706 10821TIP3 H289038 4.787 4.409 0.293 -0.9517 0.6399 1.0654 10822TIP3 OH289039 0.548 0.896 13.233 -0.7400 -0.1141 -0.3211 10822TIP3 H189040 0.509 0.958 13.171 0.9518 0.1246 -1.2091 10822TIP3 H289041 0.555 0.945 13.315 0.3818 0.8420 -0.9550 10823TIP3 OH289042 9.164 11.219 0.124 0.4302 -0.6521 -0.5573 10823TIP3 H189043 9.091 11.276 0.149 -0.4536 -2.3845 1.1137 10823TIP3 H289044 9.242 11.267 0.149 -0.3327 -0.8230 2.5369 10824TIP3 OH289045 7.025 0.410 9.553 -0.4362 0.1528 0.0746 10824TIP3 H189046 6.990 0.364 9.476 -0.5096 -2.2248 1.4248 10824TIP3 H289047 6.990 0.361 9.627 3.9708 -1.1671 1.5752 10825TIP3 OH289048 1.491 6.917 13.058 -0.9607 -0.4777 -0.1169 10825TIP3 H189049 1.575 6.937 13.098 -1.7435 0.0766 1.3263 10825TIP3 H289050 1.504 6.832 13.015 0.1729 -0.6524 0.5461 10826TIP3 OH289051 4.687 3.549 11.620 0.0704 0.1753 0.0484 10826TIP3 H189052 4.655 3.472 11.667 1.7539 -0.6753 -0.0906 10826TIP3 H289053 4.776 3.524 11.592 0.1629 1.6920 -1.1384 10827TIP3 OH289054 3.789 5.564 11.887 -0.6120 -0.4861 0.0413 10827TIP3 H189055 3.702 5.560 11.848 -0.1553 -0.2921 -1.0532 10827TIP3 H289056 3.774 5.592 11.977 -1.6736 -0.3933 -0.1479 10828TIP3 OH289057 7.787 1.380 1.626 0.4201 -0.0906 0.5588 10828TIP3 H189058 7.850 1.450 1.644 -1.5779 1.7279 0.9224 10828TIP3 H289059 7.837 1.299 1.637 2.7601 1.2510 0.4289 10829TIP3 OH289060 7.593 10.389 2.718 0.1513 0.0251 -0.5766 10829TIP3 H189061 7.668 10.392 2.659 0.8358 -1.2702 0.1646 10829TIP3 H289062 7.528 10.335 2.672 0.3726 -0.3219 -0.4833 10830TIP3 OH289063 8.545 1.193 10.741 0.5100 0.3081 0.2439 10830TIP3 H189064 8.594 1.110 10.742 -0.2629 -0.1721 -0.5473 10830TIP3 H289065 8.455 1.168 10.720 0.5067 1.4554 -1.3181 10831TIP3 OH289066 4.493 6.936 9.802 0.4977 0.1110 -0.1638 10831TIP3 H189067 4.588 6.940 9.814 0.4274 -2.2952 2.0816 10831TIP3 H289068 4.471 6.844 9.813 -2.1709 0.6498 -0.2218 10832TIP3 OH289069 6.309 3.336 11.907 -0.2781 0.7966 -0.1460 10832TIP3 H189070 6.235 3.391 11.933 0.9382 1.2328 2.7096 10832TIP3 H289071 6.369 3.339 11.982 1.3454 -1.8105 -1.2149 10833TIP3 OH289072 8.022 11.319 10.746 -0.3297 -0.4970 0.5780 10833TIP3 H189073 7.969 11.339 10.823 -1.9538 -0.5895 -0.4777 10833TIP3 H289074 7.983 11.372 10.676 0.3063 -1.3859 -0.4696 10834TIP3 OH289075 5.192 1.856 10.235 -0.7228 0.1051 -0.7719 10834TIP3 H189076 5.149 1.774 10.210 2.2578 -1.3085 -1.7450 10834TIP3 H289077 5.183 1.860 10.331 -1.6312 -0.8753 -0.7991 10835TIP3 OH289078 2.904 0.777 12.478 -0.3157 -0.7764 0.0774 10835TIP3 H189079 2.851 0.714 12.431 -2.6834 0.0243 1.5212 10835TIP3 H289080 2.927 0.843 12.412 -1.3475 -1.0033 -0.5257 10836TIP3 OH289081 10.484 9.019 12.495 -0.0025 0.4285 0.1706 10836TIP3 H189082 10.542 8.958 12.539 -0.9373 -1.0268 -0.5449 10836TIP3 H289083 10.485 9.097 12.550 1.8505 0.0954 0.6750 10837TIP3 OH289084 0.101 0.254 9.010 0.1849 0.1590 -0.0252 10837TIP3 H189085 0.108 0.221 8.920 -0.9934 3.1723 -1.3701 10837TIP3 H289086 0.046 0.332 9.002 -2.6097 -1.1283 3.8144 10838TIP3 OH289087 7.456 6.943 1.581 0.5587 0.9234 -0.6572 10838TIP3 H189088 7.412 6.953 1.496 1.8685 0.2744 -1.4394 10838TIP3 H289089 7.420 6.861 1.616 -0.9440 1.8435 0.0401 10839TIP3 OH289090 10.415 4.998 11.631 -0.0500 0.2092 0.2288 10839TIP3 H189091 10.394 4.916 11.586 2.6334 -0.1745 -0.4730 10839TIP3 H289092 10.403 5.066 11.564 -2.7243 0.5710 0.9308 10840TIP3 OH289093 6.175 11.327 8.780 0.3014 0.2419 0.2125 10840TIP3 H189094 6.252 11.370 8.743 0.3957 0.4974 0.7029 10840TIP3 H289095 6.162 11.251 8.724 0.4798 0.5883 -0.3113 10841TIP3 OH289096 0.839 3.796 11.467 -0.3394 0.0186 -0.0160 10841TIP3 H189097 0.825 3.792 11.561 0.2080 2.1969 0.2020 10841TIP3 H289098 0.751 3.808 11.430 -0.3418 1.2560 0.3814 10842TIP3 OH289099 5.572 2.681 1.251 0.0092 -0.7152 0.1436 10842TIP3 H189100 5.660 2.654 1.226 -0.4366 -2.1934 0.0798 10842TIP3 H289101 5.544 2.739 1.181 1.2456 0.5205 0.6154 10843TIP3 OH289102 5.881 4.792 12.026 -0.2761 0.4394 -0.0150 10843TIP3 H189103 5.900 4.773 11.934 0.3026 0.4251 0.1006 10843TIP3 H289104 5.928 4.724 12.075 -3.4296 -1.7841 0.2292 10844TIP3 OH289105 1.489 3.595 1.506 -0.0912 -0.4312 0.1771 10844TIP3 H189106 1.445 3.518 1.470 0.7271 -0.2284 -1.3731 10844TIP3 H289107 1.481 3.586 1.601 -1.3858 -1.5907 -0.0170 10845TIP3 OH289108 6.252 3.111 10.803 -0.2807 0.0798 0.6476 10845TIP3 H189109 6.176 3.079 10.756 -0.2307 -0.4650 0.9161 10845TIP3 H289110 6.217 3.169 10.870 -0.2125 2.5748 -1.3417 10846TIP3 OH289111 0.531 7.225 9.047 -0.0939 -0.1377 0.7544 10846TIP3 H189112 0.604 7.220 8.985 0.6415 1.4652 1.4226 10846TIP3 H289113 0.483 7.304 9.021 -1.7439 -1.2515 0.2211 10847TIP3 OH289114 8.318 7.114 10.496 -0.9387 0.0710 0.2902 10847TIP3 H189115 8.393 7.173 10.489 0.5234 -1.7334 -0.0663 10847TIP3 H289116 8.265 7.133 10.418 -0.5360 0.9193 0.2095 10848TIP3 OH289117 6.365 8.981 2.664 -0.4520 0.1189 -0.0170 10848TIP3 H189118 6.326 9.000 2.578 -1.1658 1.9592 0.6571 10848TIP3 H289119 6.348 8.888 2.678 1.8412 -0.8933 -2.9116 10849TIP3 OH289120 0.165 4.700 0.688 -0.2911 0.2068 -0.9881 10849TIP3 H189121 0.141 4.650 0.610 -2.5587 0.2187 -0.3895 10849TIP3 H289122 0.085 4.747 0.711 0.5576 0.8321 0.8930 10850TIP3 OH289123 7.170 1.415 1.950 -0.2394 0.0071 -0.0810 10850TIP3 H189124 7.170 1.331 1.996 1.1310 0.7471 1.3966 10850TIP3 H289125 7.258 1.423 1.913 -0.0175 1.1667 0.6135 10851TIP3 OH289126 2.346 11.134 1.326 0.2508 0.2333 0.3820 10851TIP3 H189127 2.311 11.215 1.287 1.7385 0.8410 0.2362 10851TIP3 H289128 2.377 11.084 1.251 -0.7101 -0.5077 0.4706 10852TIP3 OH289129 7.621 9.578 9.751 -0.4458 -0.1328 -0.4866 10852TIP3 H189130 7.716 9.576 9.764 -0.3048 2.3372 -0.6567 10852TIP3 H289131 7.600 9.492 9.715 1.4466 -1.3662 1.1758 10853TIP3 OH289132 6.811 8.486 4.566 0.5064 -0.2578 -0.2206 10853TIP3 H189133 6.816 8.470 4.660 -1.8221 -1.3215 -0.2311 10853TIP3 H289134 6.809 8.399 4.527 -0.0009 0.1667 -1.1608 10854TIP3 OH289135 4.684 10.531 13.344 0.2636 -0.6197 -0.2760 10854TIP3 H189136 4.691 10.538 13.439 -1.4205 -1.6927 -0.0418 10854TIP3 H289137 4.591 10.541 13.326 0.6063 0.0239 -1.8800 10855TIP3 OH289138 5.145 3.134 11.433 -0.4505 -0.5873 -0.2598 10855TIP3 H189139 5.105 3.155 11.517 3.1830 -1.8939 2.0070 10855TIP3 H289140 5.219 3.195 11.426 -0.0224 -1.2519 -2.0041 10856TIP3 OH289141 6.212 6.917 8.910 0.2134 -0.0133 -0.6027 10856TIP3 H189142 6.146 6.883 8.848 0.3810 -0.7176 -0.4078 10856TIP3 H289143 6.295 6.909 8.863 0.1853 0.6732 -0.7684 10857TIP3 OH289144 0.238 3.567 9.092 -0.0780 0.3815 -0.1983 10857TIP3 H189145 0.201 3.645 9.052 2.0413 1.7876 0.4154 10857TIP3 H289146 0.314 3.546 9.038 -0.4177 -1.1066 -0.1598 10858TIP3 OH289147 5.839 4.557 9.713 -0.4485 0.1998 0.6394 10858TIP3 H189148 5.835 4.629 9.650 1.2207 -0.2375 -0.0145 10858TIP3 H289149 5.773 4.495 9.681 -2.4841 1.7137 1.6607 10859TIP3 OH289150 5.471 4.064 0.612 0.5674 0.2159 0.4423 10859TIP3 H189151 5.496 4.070 0.519 0.8620 0.0935 0.5098 10859TIP3 H289152 5.549 4.028 0.654 0.8330 1.3139 0.9202 10860TIP3 OH289153 10.800 4.743 12.435 0.7542 0.1570 -0.2306 10860TIP3 H189154 10.864 4.672 12.433 1.0764 0.4519 -0.4432 10860TIP3 H289155 10.716 4.699 12.428 0.9463 -0.2123 -0.2679 10861TIP3 OH289156 8.193 9.645 11.798 -0.4842 0.0955 0.0106 10861TIP3 H189157 8.249 9.587 11.746 -2.0261 -0.9826 -0.4898 10861TIP3 H289158 8.227 9.637 11.888 0.7438 0.2072 -0.4235 10862TIP3 OH289159 10.993 10.848 12.155 -0.1358 0.2909 -0.1305 10862TIP3 H189160 11.088 10.847 12.153 -0.1504 -0.4845 -0.6996 10862TIP3 H289161 10.969 10.788 12.225 -0.1997 1.5975 1.0109 10863TIP3 OH289162 9.806 6.965 2.425 -0.8776 0.1309 -0.8802 10863TIP3 H189163 9.738 6.940 2.487 -2.2511 0.1416 -2.3299 10863TIP3 H289164 9.835 7.051 2.454 -0.9170 -0.2017 0.1902 10864TIP3 OH289165 7.211 5.360 1.570 -0.0137 0.3471 0.7261 10864TIP3 H189166 7.279 5.371 1.636 -1.6264 3.2820 2.1028 10864TIP3 H289167 7.227 5.431 1.507 -0.0746 -0.7999 -0.6519 10865TIP3 OH289168 3.895 0.378 10.560 0.4288 0.5179 0.4364 10865TIP3 H189169 3.875 0.444 10.494 0.4957 0.9764 0.8631 10865TIP3 H289170 3.855 0.297 10.527 0.2866 0.7890 -0.0570 10866TIP3 OH289171 3.133 5.603 2.059 0.0731 -0.0100 0.2480 10866TIP3 H189172 3.054 5.593 2.113 0.0027 -1.6186 -0.1078 10866TIP3 H289173 3.113 5.677 2.002 -0.4330 0.7784 1.3961 10867TIP3 OH289174 10.948 7.034 9.210 0.3420 0.4294 0.5134 10867TIP3 H189175 11.009 6.982 9.263 2.8369 2.4853 -0.1077 10867TIP3 H289176 10.997 7.052 9.130 -1.2885 1.8183 -0.2106 10868TIP3 OH289177 1.488 8.124 11.524 -0.0271 0.1975 0.0565 10868TIP3 H189178 1.515 8.178 11.598 -0.9673 -0.2851 0.7720 10868TIP3 H289179 1.410 8.079 11.554 -0.7402 0.3894 -1.4193 10869TIP3 OH289180 1.495 6.768 2.680 -0.7136 -0.3717 0.5355 10869TIP3 H189181 1.407 6.799 2.701 -1.8578 -1.7687 -1.6940 10869TIP3 H289182 1.524 6.825 2.609 0.9489 1.1226 2.3105 10870TIP3 OH289183 6.525 0.204 2.654 -0.5144 0.0711 0.0520 10870TIP3 H189184 6.462 0.139 2.622 -0.0221 -0.4788 0.1707 10870TIP3 H289185 6.598 0.199 2.592 1.1597 -2.1272 2.0025 10871TIP3 OH289186 3.218 5.956 9.975 -0.0658 -0.1357 0.2614 10871TIP3 H189187 3.124 5.951 9.961 -0.3541 0.7605 1.7282 10871TIP3 H289188 3.228 5.984 10.066 1.5993 1.1913 -0.2844 10872TIP3 OH289189 4.441 2.202 2.462 -0.2794 -0.4284 0.0111 10872TIP3 H189190 4.400 2.120 2.487 1.2110 -1.0278 0.5908 10872TIP3 H289191 4.529 2.198 2.500 0.5215 0.5534 -1.6061 10873TIP3 OH289192 11.070 10.355 4.178 -0.0788 0.0714 -0.0116 10873TIP3 H189193 11.043 10.354 4.086 1.1718 -1.0056 -0.4020 10873TIP3 H289194 11.016 10.288 4.220 0.2368 -0.3329 -0.2462 10874TIP3 OH289195 5.090 8.010 11.648 -0.0493 -0.4823 0.6238 10874TIP3 H189196 5.182 8.038 11.654 0.0073 -0.8048 1.3190 10874TIP3 H289197 5.090 7.921 11.683 -0.4502 -0.8909 -0.3757 10875TIP3 OH289198 8.024 4.069 13.389 -0.0246 -0.6476 -0.0628 10875TIP3 H189199 8.097 4.108 13.340 -0.2084 0.2161 0.3226 10875TIP3 H289200 8.065 4.022 13.461 0.1544 0.1760 0.3919 10876TIP3 OH289201 1.015 3.092 11.250 0.1330 -0.2098 -0.5282 10876TIP3 H189202 1.046 3.019 11.196 -0.7556 -1.0058 0.0072 10876TIP3 H289203 0.939 3.126 11.204 0.3904 0.2136 -0.6434 10877TIP3 OH289204 0.872 1.183 10.289 -0.2099 0.2825 0.5739 10877TIP3 H189205 0.888 1.269 10.249 0.7332 0.1168 0.5816 10877TIP3 H289206 0.932 1.124 10.244 -1.9792 -0.7324 -0.5962 10878TIP3 OH289207 0.011 10.661 12.782 -0.2477 -0.3768 -0.1722 10878TIP3 H189208 0.101 10.664 12.751 -0.1069 -2.1268 -0.0490 10878TIP3 H289209 -0.042 10.648 12.703 -0.3846 0.5545 -0.2355 10879TIP3 OH289210 10.111 5.467 4.136 -0.1792 0.1078 0.4058 10879TIP3 H189211 10.180 5.506 4.189 1.6406 -2.6439 0.2622 10879TIP3 H289212 10.155 5.441 4.055 -1.4550 -1.3135 0.1138 10880TIP3 OH289213 4.890 4.015 11.048 -0.3473 -0.6335 0.3123 10880TIP3 H189214 4.809 4.030 11.001 -0.1889 0.5846 0.3885 10880TIP3 H289215 4.865 4.015 11.141 -0.1162 0.8970 0.3919 10881TIP3 OH289216 10.828 10.985 10.874 -0.5343 -0.5611 -0.0555 10881TIP3 H189217 10.756 10.990 10.811 -0.8331 -1.4990 0.1869 10881TIP3 H289218 10.907 10.982 10.821 -0.7635 -1.0103 -0.3761 10882TIP3 OH289219 11.382 1.787 1.278 -0.4392 -0.4664 -0.2966 10882TIP3 H189220 11.391 1.879 1.256 2.0323 -1.1143 -2.4852 10882TIP3 H289221 11.302 1.759 1.234 0.0634 0.1372 -1.6421 10883TIP3 OH289222 11.390 9.959 0.225 0.5088 0.2410 0.4233 10883TIP3 H189223 11.406 9.910 0.144 -1.6990 0.1307 0.0024 10883TIP3 H289224 11.437 10.042 0.212 0.3747 0.1390 -0.8827 10884TIP3 OH289225 6.759 0.870 0.736 -0.3515 0.7136 -0.0216 10884TIP3 H189226 6.830 0.838 0.680 0.4150 -0.0294 1.3326 10884TIP3 H289227 6.800 0.880 0.822 -1.3679 2.3613 0.2994 10885TIP3 OH289228 1.770 8.220 10.532 0.6134 -0.0599 0.4262 10885TIP3 H189229 1.702 8.166 10.492 1.2168 -1.7697 1.5948 10885TIP3 H289230 1.787 8.289 10.468 -2.1517 0.4056 0.0667 10886TIP3 OH289231 8.605 7.137 13.096 0.2576 0.0433 -0.1987 10886TIP3 H189232 8.643 7.058 13.060 -0.5140 -0.0952 -0.7151 10886TIP3 H289233 8.513 7.134 13.072 -0.6919 -0.8272 3.0498 10887TIP3 OH289234 1.780 2.776 3.757 0.0455 -0.2031 -0.0626 10887TIP3 H189235 1.743 2.690 3.736 -1.5922 0.1487 1.1520 10887TIP3 H289236 1.768 2.784 3.851 0.6761 1.1521 -0.0802 10888TIP3 OH289237 8.201 7.347 12.853 -0.0922 0.3409 0.1775 10888TIP3 H189238 8.189 7.265 12.900 -0.0630 0.9446 1.2908 10888TIP3 H289239 8.282 7.337 12.804 -1.6298 -1.4185 -2.2134 10889TIP3 OH289240 3.009 0.142 10.391 -0.7283 0.5573 0.4333 10889TIP3 H189241 2.917 0.165 10.393 -1.5999 -2.2707 -1.2241 10889TIP3 H289242 3.015 0.070 10.328 2.0586 -1.5315 2.7734 10890TIP3 OH289243 1.779 11.203 4.596 0.2108 0.5510 -0.2182 10890TIP3 H189244 1.815 11.123 4.634 0.6859 1.1252 0.5566 10890TIP3 H289245 1.850 11.240 4.545 0.6205 1.4490 0.9494 10891TIP3 OH289246 2.780 7.495 2.957 0.0400 -0.2986 -0.1010 10891TIP3 H189247 2.857 7.438 2.957 0.0764 -0.2777 -1.3759 10891TIP3 H289248 2.707 7.438 2.935 0.1471 0.1870 -1.8824 10892TIP3 OH289249 4.463 3.994 11.101 -0.1805 -0.0124 0.3191 10892TIP3 H189250 4.508 3.911 11.084 -0.9551 -0.0471 -1.7537 10892TIP3 H289251 4.534 4.059 11.103 0.6052 -0.7775 3.2767 10893TIP3 OH289252 7.699 10.797 1.141 -0.0113 0.3411 -0.0205 10893TIP3 H189253 7.689 10.733 1.211 0.8897 1.4528 1.1719 10893TIP3 H289254 7.627 10.779 1.081 0.4945 -2.1103 -0.0065 10894TIP3 OH289255 1.061 1.939 8.983 0.0765 0.3895 0.1317 10894TIP3 H189256 1.015 1.869 8.936 -0.0714 -0.8072 1.9646 10894TIP3 H289257 1.007 1.955 9.061 0.7692 1.6999 0.3783 10895TIP3 OH289258 0.368 6.067 1.262 -0.0754 -0.2097 -0.2384 10895TIP3 H189259 0.294 6.016 1.228 1.3610 -3.8011 1.4807 10895TIP3 H289260 0.340 6.095 1.348 -0.0057 -0.2088 -0.2160 10896TIP3 OH289261 8.033 0.103 12.858 -0.3674 0.1706 0.9164 10896TIP3 H189262 8.004 0.165 12.926 1.0451 -0.2788 1.9741 10896TIP3 H289263 8.088 0.040 12.905 -1.0865 -1.4168 -0.2858 10897TIP3 OH289264 8.689 1.051 11.570 0.7491 -0.2597 -0.1626 10897TIP3 H189265 8.657 0.961 11.563 4.2930 -1.6547 -0.2666 10897TIP3 H289266 8.769 1.053 11.517 0.7297 3.0544 -0.3120 10898TIP3 OH289267 0.244 5.554 12.077 -0.4333 0.2905 0.5198 10898TIP3 H189268 0.150 5.572 12.078 -0.6362 -0.6026 -0.5020 10898TIP3 H289269 0.273 5.585 11.991 -0.1099 -0.8864 0.1898 10899TIP3 OH289270 0.086 7.188 13.385 -0.1282 0.0544 -0.1787 10899TIP3 H189271 0.092 7.280 13.359 -2.0355 0.1068 -0.5785 10899TIP3 H289272 0.134 7.183 13.468 2.7614 0.7003 -1.7077 10900TIP3 OH289273 10.070 5.476 12.437 0.0595 0.3056 -0.0684 10900TIP3 H189274 10.139 5.423 12.398 -1.5708 -1.3040 -0.9654 10900TIP3 H289275 10.080 5.462 12.531 2.0267 1.5786 -0.0467 10901TIP3 OH289276 3.067 5.271 10.945 0.2754 0.3107 -0.4698 10901TIP3 H189277 3.063 5.291 10.852 1.8329 -3.5410 -1.5462 10901TIP3 H289278 2.988 5.221 10.962 2.0349 -2.9140 -1.0005 10902TIP3 OH289279 11.183 1.147 0.615 0.0706 0.0437 0.0358 10902TIP3 H189280 11.187 1.200 0.694 0.6266 -0.1000 0.1064 10902TIP3 H289281 11.194 1.057 0.646 -1.3501 -0.1690 -0.0308 10903TIP3 OH289282 9.671 9.828 0.740 -0.3560 0.0153 0.4778 10903TIP3 H189283 9.735 9.781 0.686 0.1328 0.2228 0.8744 10903TIP3 H289284 9.635 9.761 0.798 -1.7351 -0.4695 -0.8614 10904TIP3 OH289285 2.679 10.507 11.562 -0.4820 0.4925 -0.0429 10904TIP3 H189286 2.687 10.415 11.586 -1.8106 0.2359 -0.5046 10904TIP3 H289287 2.681 10.554 11.646 -2.5105 -0.1962 0.4576 10905TIP3 OH289288 5.816 6.358 3.171 -0.0986 -0.6304 0.2702 10905TIP3 H189289 5.855 6.275 3.200 1.2590 0.6058 2.2853 10905TIP3 H289290 5.890 6.407 3.135 -0.3784 0.5795 1.2807 10906TIP3 OH289291 9.725 1.331 1.765 -0.1867 -0.4467 -0.2738 10906TIP3 H189292 9.790 1.284 1.817 -0.8421 0.0534 1.0556 10906TIP3 H289293 9.723 1.285 1.682 1.5841 -0.7014 -0.2133 10907TIP3 OH289294 1.443 3.908 3.556 -0.1236 -0.4374 -0.5447 10907TIP3 H189295 1.481 3.845 3.618 0.3725 -0.0360 -0.4370 10907TIP3 H289296 1.505 3.910 3.483 0.8494 1.2931 0.2604 10908TIP3 OH289297 3.709 9.778 9.907 0.1945 0.1761 -0.4035 10908TIP3 H189298 3.696 9.728 9.827 -0.1084 -0.3415 -0.0361 10908TIP3 H289299 3.620 9.799 9.937 0.2988 0.1485 -0.0690 10909TIP3 OH289300 6.097 6.527 10.957 -0.4533 0.2924 -0.2901 10909TIP3 H189301 6.122 6.587 11.026 -1.7657 -0.4169 0.8635 10909TIP3 H289302 6.177 6.480 10.934 -0.0669 0.2802 1.0267 10910TIP3 OH289303 8.599 4.516 9.400 -0.7007 -0.1912 0.0445 10910TIP3 H189304 8.505 4.534 9.405 -0.4494 1.3674 -0.1614 10910TIP3 H289305 8.621 4.529 9.308 0.0209 1.3502 0.3929 10911TIP3 OH289306 6.286 9.210 4.642 -0.1350 -0.2005 0.4613 10911TIP3 H189307 6.335 9.213 4.724 0.6589 0.6511 -0.0217 10911TIP3 H289308 6.203 9.254 4.662 0.9346 2.0770 0.2905 10912TIP3 OH289309 10.499 2.738 1.343 0.5517 -0.2607 -0.2592 10912TIP3 H189310 10.502 2.834 1.343 0.6147 -0.2264 1.7139 10912TIP3 H289311 10.504 2.714 1.250 -3.3528 1.7419 -1.2324 10913TIP3 OH289312 11.319 5.582 9.553 0.7997 0.2833 -0.1021 10913TIP3 H189313 11.243 5.637 9.571 -0.3337 -1.0125 -0.7779 10913TIP3 H289314 11.390 5.621 9.604 -0.8063 0.3199 2.2458 10914TIP3 OH289315 0.148 9.754 12.661 0.3038 0.2822 -0.3658 10914TIP3 H189316 0.064 9.716 12.685 -0.1064 1.4491 0.1372 10914TIP3 H289317 0.128 9.847 12.646 1.2130 0.2794 -1.7596 10915TIP3 OH289318 6.249 9.274 9.701 -0.3161 0.3156 0.4419 10915TIP3 H189319 6.170 9.328 9.692 1.1536 2.4899 -0.4280 10915TIP3 H289320 6.314 9.335 9.736 1.4002 -0.9685 -0.4007 10916TIP3 OH289321 8.585 11.406 0.067 -0.1107 0.0498 0.0195 10916TIP3 H189322 8.599 11.484 0.014 -0.3519 -0.8071 -1.3465 10916TIP3 H289323 8.520 11.433 0.132 -0.8920 0.7251 -1.0181 10917TIP3 OH289324 1.139 3.516 0.695 -0.4077 -0.5458 -0.7711 10917TIP3 H189325 1.204 3.456 0.732 -1.6147 -0.9203 0.9253 10917TIP3 H289326 1.091 3.464 0.631 1.1389 -0.1665 -2.2745 10918TIP3 OH289327 6.580 1.039 9.472 -0.1127 0.7097 -0.1222 10918TIP3 H189328 6.549 1.006 9.388 -1.3080 -1.4667 1.0971 10918TIP3 H289329 6.619 0.963 9.515 1.0689 1.9288 1.0679 10919TIP3 OH289330 7.350 1.291 11.306 -0.0520 -0.2310 -0.6480 10919TIP3 H189331 7.379 1.322 11.391 2.0921 -0.7061 -1.1495 10919TIP3 H289332 7.380 1.357 11.244 0.9914 -1.2726 -1.2972 10920TIP3 OH289333 7.559 8.298 11.116 0.2354 0.6087 0.0911 10920TIP3 H189334 7.645 8.335 11.136 0.7929 0.2548 -1.5529 10920TIP3 H289335 7.512 8.369 11.072 1.1495 -0.3710 -2.6617 10921TIP3 OH289336 8.772 0.851 9.002 0.4355 0.9556 -0.2286 10921TIP3 H189337 8.728 0.839 8.918 1.3093 -0.0081 -0.5691 10921TIP3 H289338 8.701 0.849 9.066 0.0155 -1.5281 -0.6773 10922TIP3 OH289339 7.533 2.595 12.626 -0.3836 0.7921 0.5970 10922TIP3 H189340 7.527 2.539 12.549 -1.7666 -0.3274 1.4778 10922TIP3 H289341 7.588 2.546 12.687 -2.6968 -0.3679 1.9007 10923TIP3 OH289342 7.142 10.355 10.864 0.5065 -0.4522 -1.1144 10923TIP3 H189343 7.156 10.265 10.834 -0.3277 -0.1059 -2.6670 10923TIP3 H289344 7.141 10.407 10.784 2.9318 1.2726 -0.1284 10924TIP3 OH289345 6.786 3.190 10.018 -0.0096 0.5236 -0.2872 10924TIP3 H189346 6.882 3.189 10.021 -0.0357 0.0141 0.9007 10924TIP3 H289347 6.760 3.225 10.103 -0.8798 1.2373 -0.8345 10925TIP3 OH289348 6.140 0.615 8.868 -0.0378 0.1573 -0.2924 10925TIP3 H189349 6.169 0.697 8.830 -0.2317 0.7962 0.8752 10925TIP3 H289350 6.066 0.587 8.814 0.4260 0.4089 -1.0727 10926TIP3 OH289351 4.636 0.850 12.902 0.4378 0.0354 -0.0298 10926TIP3 H189352 4.719 0.885 12.869 0.2971 1.0281 0.6371 10926TIP3 H289353 4.627 0.765 12.859 1.8950 -0.1738 0.0282 10927TIP3 OH289354 7.243 4.691 13.424 -0.0852 -0.3209 -0.1938 10927TIP3 H189355 7.200 4.607 13.407 1.2955 -0.7072 -2.0332 10927TIP3 H289356 7.309 4.699 13.356 1.5800 1.0727 1.4639 10928TIP3 OH289357 9.504 3.708 0.581 -0.0427 0.7677 -0.8057 10928TIP3 H189358 9.598 3.690 0.575 0.1954 1.0495 1.2202 10928TIP3 H289359 9.467 3.627 0.618 -0.2228 1.4402 0.5435 10929TIP3 OH289360 4.777 2.488 9.427 0.2455 -0.0093 -0.5297 10929TIP3 H189361 4.713 2.419 9.441 0.1673 -0.0593 -1.1052 10929TIP3 H289362 4.734 2.549 9.367 0.4759 0.3154 -0.3695 10930TIP3 OH289363 9.185 10.085 0.439 -0.3703 -0.1446 -0.6183 10930TIP3 H189364 9.101 10.047 0.465 -0.0152 -0.9042 -0.5541 10930TIP3 H289365 9.246 10.059 0.509 0.0597 -0.1777 -0.9986 10931TIP3 OH289366 5.310 8.418 10.841 -0.5425 -0.5264 -0.0168 10931TIP3 H189367 5.251 8.492 10.830 0.2618 0.5002 1.9921 10931TIP3 H289368 5.273 8.369 10.915 -0.2107 -1.2620 -0.3266 10932TIP3 OH289369 10.213 5.341 13.542 0.0123 0.2887 0.2483 10932TIP3 H189370 10.269 5.384 13.477 -1.2697 0.9930 -0.4228 10932TIP3 H289371 10.135 5.315 13.493 -0.8118 0.4759 1.4332 10933TIP3 OH289372 7.836 2.163 8.665 0.3077 -0.6785 -0.2537 10933TIP3 H189373 7.884 2.201 8.591 -0.7182 -1.2803 -1.2610 10933TIP3 H289374 7.770 2.107 8.624 -0.4797 -0.7914 1.1254 10934TIP3 OH289375 3.227 8.158 10.066 -0.1509 0.4265 -0.2071 10934TIP3 H189376 3.310 8.110 10.063 0.8121 2.0785 -1.9679 10934TIP3 H289377 3.169 8.102 10.117 2.3916 -0.2162 2.2353 10935TIP3 OH289378 5.033 9.563 13.119 -0.1605 -0.0877 -0.0051 10935TIP3 H189379 5.038 9.467 13.123 3.0297 -0.0240 0.0665 10935TIP3 H289380 5.082 9.586 13.040 -0.7652 1.5065 0.0562 10936TIP3 OH289381 7.593 8.704 1.030 -0.0689 0.1841 0.0905 10936TIP3 H189382 7.577 8.655 1.111 0.9435 1.0536 0.8582 10936TIP3 H289383 7.515 8.758 1.018 -0.4670 -0.3717 0.1687 10937TIP3 OH289384 7.246 1.194 9.919 -0.0524 0.1361 -0.1898 10937TIP3 H189385 7.172 1.255 9.928 0.1469 0.5932 -1.4457 10937TIP3 H289386 7.301 1.210 9.995 -1.1461 -0.0842 0.6751 10938TIP3 OH289387 9.997 7.677 11.360 0.0412 0.0343 -0.3647 10938TIP3 H189388 9.945 7.634 11.292 0.2167 0.8190 -1.0078 10938TIP3 H289389 10.052 7.607 11.395 0.5027 -0.2363 -1.5609 10939TIP3 OH289390 2.333 10.789 11.006 -0.0443 0.2560 -0.6817 10939TIP3 H189391 2.347 10.826 11.093 -0.7689 1.3682 -1.0165 10939TIP3 H289392 2.249 10.825 10.977 -0.3128 -0.9060 -1.4359 10940TIP3 OH289393 3.683 3.554 11.512 -0.4244 0.0218 0.4550 10940TIP3 H189394 3.712 3.645 11.521 -2.0730 0.5377 0.8218 10940TIP3 H289395 3.602 3.559 11.463 0.0956 -1.3925 -0.6071 10941TIP3 OH289396 0.569 9.143 10.427 0.9033 -0.3003 0.2909 10941TIP3 H189397 0.508 9.069 10.421 0.7395 -0.1746 0.3893 10941TIP3 H289398 0.655 9.104 10.422 0.8059 -0.4185 -0.5767 10942TIP3 OH289399 9.729 1.513 10.188 0.2782 -0.5097 0.7293 10942TIP3 H189400 9.750 1.520 10.095 -0.5051 -3.6786 0.2105 10942TIP3 H289401 9.637 1.539 10.194 1.0368 2.5363 1.2230 10943TIP3 OH289402 8.856 4.832 3.695 -0.0648 -0.0088 -0.1151 10943TIP3 H189403 8.901 4.910 3.725 1.1658 -0.5557 -0.4481 10943TIP3 H289404 8.841 4.847 3.601 -2.2438 0.9244 0.3325 10944TIP3 OH289405 2.310 5.080 10.238 -0.1143 0.6468 0.3236 10944TIP3 H189406 2.318 5.172 10.262 -2.5375 1.2034 -0.6453 10944TIP3 H289407 2.254 5.042 10.306 -0.6611 0.3737 -0.2643 10945TIP3 OH289408 9.341 8.701 3.076 0.0226 -0.1352 0.1998 10945TIP3 H189409 9.393 8.743 3.144 -0.5888 -0.2280 0.7286 10945TIP3 H289410 9.379 8.614 3.067 -0.1040 -0.2365 0.6524 10946TIP3 OH289411 9.239 2.582 10.842 -0.3339 0.0140 0.1665 10946TIP3 H189412 9.144 2.589 10.852 -0.3465 -0.3605 0.3452 10946TIP3 H289413 9.272 2.578 10.932 -0.1728 -0.0963 0.1041 10947TIP3 OH289414 4.593 9.812 9.164 -0.6276 0.3677 0.1399 10947TIP3 H189415 4.655 9.795 9.236 -0.1907 0.8987 -0.1096 10947TIP3 H289416 4.627 9.890 9.121 -1.2600 0.4350 -0.2427 10948TIP3 OH289417 0.736 1.983 10.492 0.0406 -0.3238 0.2854 10948TIP3 H189418 0.682 2.020 10.562 0.4825 -2.4902 1.8896 10948TIP3 H289419 0.674 1.933 10.439 0.1291 -1.2689 1.0331 10949TIP3 OH289420 9.577 -0.004 9.962 0.1773 -0.3336 -0.2424 10949TIP3 H189421 9.495 0.045 9.965 0.3267 -0.0948 1.7730 10949TIP3 H289422 9.645 0.062 9.971 0.6319 -0.5155 -2.0671 10950TIP3 OH289423 8.350 9.015 10.103 0.3749 -0.3728 0.3698 10950TIP3 H189424 8.316 9.048 10.019 3.6629 2.9091 0.0656 10950TIP3 H289425 8.324 9.081 10.167 2.8107 0.3045 0.7590 10951TIP3 OH289426 3.598 5.866 0.632 0.0080 0.2281 -0.0413 10951TIP3 H189427 3.503 5.880 0.638 -0.2951 -1.6462 0.1833 10951TIP3 H289428 3.618 5.809 0.707 0.9991 -0.7910 -1.0434 10952TIP3 OH289429 2.171 11.171 10.636 -0.1727 -0.6426 0.2962 10952TIP3 H189430 2.261 11.201 10.626 -0.1975 0.3178 2.4251 10952TIP3 H289431 2.137 11.165 10.547 1.3166 1.1041 -0.4400 10953TIP3 OH289432 1.322 8.034 11.192 -0.3396 -0.4473 -0.5731 10953TIP3 H189433 1.417 8.045 11.185 -0.5587 0.4138 -3.2889 10953TIP3 H289434 1.290 8.119 11.222 -0.2489 -0.9158 0.9226 10954TIP3 OH289435 7.837 5.953 13.024 -0.0285 0.0753 0.4400 10954TIP3 H189436 7.792 5.885 12.974 2.2732 -0.2220 -1.4407 10954TIP3 H289437 7.899 5.906 13.079 2.1652 0.5467 -1.4790 10955TIP3 OH289438 4.001 1.395 9.533 -0.0229 0.1413 -0.0302 10955TIP3 H189439 3.928 1.386 9.594 -0.8005 -1.2234 -1.1040 10955TIP3 H289440 4.032 1.485 9.546 -1.8384 0.7349 0.5092 10956TIP3 OH289441 9.952 4.839 13.191 0.7492 0.0738 -0.2574 10956TIP3 H189442 9.891 4.878 13.254 1.8164 1.2011 0.1183 10956TIP3 H289443 9.979 4.911 13.135 1.4812 -0.4729 -0.6318 10957TIP3 OH289444 8.968 1.668 9.616 0.1985 -0.0253 -0.1936 10957TIP3 H189445 9.054 1.658 9.575 -0.0729 0.8228 -1.0196 10957TIP3 H289446 8.940 1.756 9.591 0.5735 1.0992 2.8912 10958TIP3 OH289447 1.060 3.067 11.533 -0.3809 -0.0687 -0.6662 10958TIP3 H189448 1.128 2.999 11.527 -0.6092 -0.3331 -0.3382 10958TIP3 H289449 1.049 3.099 11.444 1.6577 1.4451 -0.4578 10959TIP3 OH289450 9.790 10.414 0.108 -0.2826 0.6378 0.2995 10959TIP3 H189451 9.721 10.348 0.103 0.5789 -0.2653 -0.1286 10959TIP3 H289452 9.811 10.435 0.017 0.4754 0.3692 0.3986 10960TIP3 OH289453 10.617 0.304 11.424 0.0021 0.3837 -0.1754 10960TIP3 H189454 10.675 0.335 11.355 0.8061 0.0017 0.3229 10960TIP3 H289455 10.542 0.364 11.420 0.3490 0.7840 -0.9242 10961TIP3 OH289456 0.150 8.402 13.166 0.5420 -0.3164 0.3440 10961TIP3 H189457 0.170 8.444 13.250 0.1502 -1.2721 0.9335 10961TIP3 H289458 0.227 8.418 13.112 1.4260 -0.9119 1.3813 10962TIP3 OH289459 3.124 -0.009 0.500 -0.9935 0.5739 -0.2663 10962TIP3 H189460 3.065 0.059 0.533 1.0155 3.1433 -1.5318 10962TIP3 H289461 3.203 -0.001 0.555 0.3147 1.2197 -2.1413 10963TIP3 OH289462 0.120 9.683 11.448 -0.4322 -0.7956 -0.1495 10963TIP3 H189463 0.032 9.699 11.483 -1.3742 -0.2611 -2.5344 10963TIP3 H289464 0.109 9.691 11.353 2.3105 -0.2393 -0.4953 10964TIP3 OH289465 5.101 2.555 10.628 0.0546 -0.1603 -0.1255 10964TIP3 H189466 5.174 2.544 10.567 2.0835 -0.4244 2.2113 10964TIP3 H289467 5.135 2.526 10.712 -3.0711 -1.1441 0.9347 10965TIP3 OH289468 1.427 9.647 0.690 0.7294 -0.6483 0.3698 10965TIP3 H189469 1.441 9.735 0.724 0.6314 -0.6027 0.2920 10965TIP3 H289470 1.465 9.589 0.756 0.7594 -0.5496 0.4388 10966TIP3 OH289471 7.703 2.863 11.285 -1.3801 -0.1449 -0.1903 10966TIP3 H189472 7.685 2.957 11.288 1.8590 0.5940 0.2280 10966TIP3 H289473 7.715 2.843 11.193 -0.9917 0.1420 -0.2073 10967TIP3 OH289474 7.081 9.676 8.514 0.2537 0.1075 -0.2851 10967TIP3 H189475 7.155 9.651 8.457 0.8137 2.0069 -0.4462 10967TIP3 H289476 7.099 9.631 8.596 2.9048 2.2746 0.4564 10968TIP3 OH289477 10.052 8.523 0.874 -0.0596 0.8344 -0.9684 10968TIP3 H189478 10.030 8.470 0.797 -0.9836 2.3677 -1.8003 10968TIP3 H289479 10.135 8.566 0.850 1.5435 -1.3331 0.3192 10969TIP3 OH289480 6.456 0.107 11.240 -0.1712 -0.0169 -0.3140 10969TIP3 H189481 6.470 0.189 11.288 -1.1883 0.0100 -0.0531 10969TIP3 H289482 6.419 0.135 11.156 -0.2160 -0.1869 -0.3503 10970TIP3 OH289483 8.172 8.462 9.011 -0.0096 -0.5301 -0.2963 10970TIP3 H189484 8.174 8.543 8.962 -1.1295 0.3742 1.0549 10970TIP3 H289485 8.157 8.394 8.945 0.9598 0.3359 -1.4475 10971TIP3 OH289486 0.393 5.806 1.598 -0.1379 -0.5321 0.0941 10971TIP3 H189487 0.394 5.716 1.564 -0.1734 -0.1373 -1.0099 10971TIP3 H289488 0.443 5.856 1.534 -0.1011 0.2353 0.7097 10972TIP3 OH289489 2.374 8.716 11.443 -0.2387 -0.2011 -0.6110 10972TIP3 H189490 2.407 8.713 11.532 2.1898 2.1333 -1.2929 10972TIP3 H289491 2.411 8.638 11.401 -2.4799 -2.0620 0.6077 10973TIP3 OH289492 3.404 10.802 4.628 0.4228 0.8066 -0.3350 10973TIP3 H189493 3.392 10.869 4.696 -0.5950 1.9527 -1.5922 10973TIP3 H289494 3.352 10.833 4.554 0.1053 -1.2859 -1.0563 10974TIP3 OH289495 5.036 4.033 10.744 0.0384 -0.6133 -0.2697 10974TIP3 H189496 5.090 4.034 10.665 0.5874 -1.8820 0.0556 10974TIP3 H289497 4.953 3.995 10.716 -0.1903 0.0136 -0.4670 10975TIP3 OH289498 3.790 6.064 9.437 1.0103 -0.0161 -0.5496 10975TIP3 H189499 3.697 6.073 9.455 0.7493 0.2874 -1.9249 10975TIP3 H289500 3.819 6.154 9.420 1.9721 0.1508 1.5996 10976TIP3 OH289501 2.582 10.319 10.540 0.2363 -0.2285 0.4257 10976TIP3 H189502 2.662 10.372 10.537 -0.1481 0.4427 1.4611 10976TIP3 H289503 2.535 10.342 10.459 1.5298 -1.4109 -0.7306 10977TIP3 OH289504 7.567 4.393 13.426 0.2145 -0.7433 -0.6054 10977TIP3 H189505 7.492 4.381 13.368 0.4263 -2.6063 -0.5507 10977TIP3 H289506 7.567 4.316 13.483 1.9858 -0.6575 -0.4197 10978TIP3 OH289507 1.107 1.032 9.523 -0.2027 -0.3926 0.7229 10978TIP3 H189508 1.024 1.016 9.479 0.8987 1.1111 -2.1648 10978TIP3 H289509 1.104 1.124 9.549 0.4441 -0.3968 0.8340 10979TIP3 OH289510 7.031 10.900 13.489 -0.5704 0.0587 0.2598 10979TIP3 H189511 6.963 10.944 13.438 0.2196 0.1256 -0.7658 10979TIP3 H289512 7.007 10.916 13.580 -0.9741 1.5545 -0.0939 10980TIP3 OH289513 5.786 7.560 12.850 0.3180 0.2727 -0.3191 10980TIP3 H189514 5.694 7.540 12.833 0.5008 -0.0774 -0.9322 10980TIP3 H289515 5.809 7.624 12.783 0.7244 -0.2160 -0.6575 10981TIP3 OH289516 2.383 2.975 0.280 0.1480 -0.2383 0.0307 10981TIP3 H189517 2.423 2.971 0.368 -0.7970 -1.4507 0.4435 10981TIP3 H289518 2.351 3.064 0.272 -0.8388 -0.4211 1.4559 10982TIP3 OH289519 5.806 3.268 9.896 0.1368 0.5727 0.4657 10982TIP3 H189520 5.745 3.320 9.949 0.0605 1.5930 -0.5918 10982TIP3 H289521 5.813 3.316 9.814 -0.1071 -1.2270 -0.6474 10983TIP3 OH289522 10.630 3.607 9.688 -0.2652 0.1275 0.0790 10983TIP3 H189523 10.659 3.616 9.779 0.8879 -2.2130 0.0280 10983TIP3 H289524 10.689 3.663 9.638 1.2421 -1.0218 0.4927 10984TIP3 OH289525 7.629 6.318 11.742 -0.5262 0.0732 -0.1532 10984TIP3 H189526 7.655 6.286 11.829 -0.8527 1.1584 0.3653 10984TIP3 H289527 7.591 6.404 11.759 3.0933 2.1829 -1.7941 10985TIP3 OH289528 3.816 2.887 8.562 0.4982 -0.2607 -0.2591 10985TIP3 H189529 3.826 2.820 8.495 1.5198 0.2567 -0.6585 10985TIP3 H289530 3.829 2.970 8.515 -0.3006 0.1906 0.3021 10986TIP3 OH289531 7.479 1.544 0.787 0.1550 0.0828 -0.3237 10986TIP3 H189532 7.396 1.499 0.775 -0.6801 1.5118 -0.1748 10986TIP3 H289533 7.536 1.479 0.829 -0.2843 -1.4971 -2.0246 10987TIP3 OH289534 4.948 2.259 8.585 0.1499 -0.7534 0.1638 10987TIP3 H189535 4.946 2.352 8.606 1.8606 -0.9873 1.6000 10987TIP3 H289536 4.863 2.226 8.615 -0.6852 0.3845 -0.8262 10988TIP3 OH289537 6.350 3.544 0.615 -0.2275 0.5367 -0.2562 10988TIP3 H189538 6.382 3.579 0.698 3.2137 1.1586 -1.7016 10988TIP3 H289539 6.329 3.621 0.562 1.0423 0.3013 -1.1518 10989TIP3 OH289540 8.733 3.294 10.813 -0.0474 -0.0486 -0.4471 10989TIP3 H189541 8.766 3.244 10.888 -0.1614 2.0220 1.0460 10989TIP3 H289542 8.799 3.280 10.745 0.2914 -1.5996 0.1434 10990TIP3 OH289543 8.365 8.469 0.291 -0.3859 0.4962 0.3342 10990TIP3 H189544 8.404 8.556 0.281 -0.6129 0.8112 1.8953 10990TIP3 H289545 8.439 8.409 0.289 -0.1739 0.7657 -0.1971 10991TIP3 OH289546 5.843 0.112 0.159 -0.2796 -0.3177 -0.3296 10991TIP3 H189547 5.749 0.123 0.177 -0.7055 1.0854 -2.9833 10991TIP3 H289548 5.847 0.065 0.076 1.3885 -0.4056 -0.2417 10992TIP3 OH289549 1.683 2.411 9.564 -0.0093 1.0016 -0.1703 10992TIP3 H189550 1.749 2.463 9.519 0.6206 1.0851 0.8012 10992TIP3 H289551 1.725 2.327 9.580 0.0593 1.2248 0.9028 10993TIP3 OH289552 2.899 3.653 2.066 0.4072 0.0592 -0.4478 10993TIP3 H189553 2.872 3.580 2.121 0.9722 -0.6301 -1.0646 10993TIP3 H289554 2.884 3.731 2.120 0.7115 -0.5800 0.5797 10994TIP3 OH289555 11.306 9.074 11.759 -0.4562 0.1953 -0.0959 10994TIP3 H189556 11.247 9.057 11.833 -0.7523 -1.2845 -0.6597 10994TIP3 H289557 11.323 8.989 11.721 0.0611 0.8936 -1.4857 10995TIP3 OH289558 10.617 6.101 4.055 0.5001 0.9070 -0.4631 10995TIP3 H189559 10.627 6.136 4.143 0.4134 0.8043 -0.4123 10995TIP3 H289560 10.594 6.177 4.001 -0.0892 0.8617 -0.2807 10996TIP3 OH289561 6.818 2.701 11.301 0.0871 -0.4257 0.5990 10996TIP3 H189562 6.750 2.643 11.334 0.3391 -2.5280 -2.2186 10996TIP3 H289563 6.771 2.777 11.267 -0.8662 -1.5612 -0.7365 10997TIP3 OH289564 8.314 3.258 9.289 -0.4866 -0.1088 0.1003 10997TIP3 H189565 8.307 3.244 9.195 -0.8468 0.6221 0.0157 10997TIP3 H289566 8.382 3.196 9.317 1.6508 1.5423 -1.0804 10998TIP3 OH289567 6.726 2.215 1.211 -0.2162 0.2826 0.6083 10998TIP3 H189568 6.695 2.303 1.235 -2.4009 -0.5666 1.1519 10998TIP3 H289569 6.663 2.156 1.252 -0.9122 -1.4571 -2.6526 10999TIP3 OH289570 2.880 10.872 0.526 -0.2008 0.2005 1.0341 10999TIP3 H189571 2.925 10.790 0.544 -1.2450 -0.7028 -0.2475 10999TIP3 H289572 2.806 10.873 0.586 0.6269 0.9562 2.0843 11000TIP3 OH289573 10.112 1.513 12.298 0.6026 -0.1799 0.5205 11000TIP3 H189574 10.037 1.455 12.313 0.4985 -0.0402 0.5397 11000TIP3 H289575 10.182 1.454 12.272 0.4417 -0.2957 0.3457 11001TIP3 OH289576 10.995 6.607 11.244 0.0932 -0.0540 -0.3996 11001TIP3 H189577 10.944 6.551 11.186 -0.6316 0.5702 -0.3832 11001TIP3 H289578 10.969 6.580 11.332 -0.1663 0.2255 -0.3900 11002TIP3 OH289579 8.789 10.544 12.845 0.3997 -0.4467 0.0220 11002TIP3 H189580 8.785 10.449 12.836 2.1276 -1.0726 3.9403 11002TIP3 H289581 8.832 10.574 12.765 -1.0610 -2.7517 -1.7744 11003TIP3 OH289582 9.942 11.577 1.211 0.5619 1.0419 0.1883 11003TIP3 H189583 9.936 11.637 1.286 0.9085 -0.8812 1.8332 11003TIP3 H289584 9.903 11.626 1.139 -0.5758 2.6790 1.8076 11004TIP3 OH289585 10.079 4.196 9.654 -0.3775 -0.2929 0.0604 11004TIP3 H189586 10.146 4.149 9.703 -0.9556 -0.9176 0.2759 11004TIP3 H289587 10.056 4.271 9.708 1.2670 0.8436 -0.7368 11005TIP3 OH289588 0.295 0.285 0.078 0.0646 -0.1838 0.4192 11005TIP3 H189589 0.216 0.322 0.118 -1.0394 0.3932 -2.1067 11005TIP3 H289590 0.267 0.201 0.042 0.3251 0.4523 -1.3272 11006TIP3 OH289591 6.974 7.956 8.520 0.2821 0.0740 -0.1769 11006TIP3 H189592 7.019 7.885 8.472 2.6585 1.5110 -0.2326 11006TIP3 H289593 6.980 8.031 8.461 -0.2896 0.8679 0.7600 11007TIP3 OH289594 10.137 0.569 8.817 0.0185 -0.5355 0.0315 11007TIP3 H189595 10.113 0.482 8.783 -0.0625 -0.5341 0.0836 11007TIP3 H289596 10.212 0.596 8.764 -0.8826 0.0222 -1.0066 11008TIP3 OH289597 11.553 5.739 1.535 -0.0217 -0.0460 -0.1098 11008TIP3 H189598 11.540 5.686 1.614 -0.5334 0.1733 -0.0462 11008TIP3 H289599 11.480 5.717 1.478 -2.1631 2.9153 1.2098 11009TIP3 OH289600 3.676 4.481 1.012 -0.0630 -0.4234 -0.1718 11009TIP3 H189601 3.753 4.424 1.012 0.0621 -0.3018 -1.6397 11009TIP3 H289602 3.706 4.562 0.971 -0.9658 -0.3727 -0.7616 11010TIP3 OH289603 8.047 2.187 0.291 -0.0477 -0.2616 -0.1676 11010TIP3 H189604 8.137 2.189 0.258 -0.5438 -0.8857 -1.6446 11010TIP3 H289605 8.048 2.119 0.359 0.4436 -0.7526 -0.6538 11011TIP3 OH289606 1.094 2.881 3.527 -0.6981 0.0072 -0.6601 11011TIP3 H189607 1.185 2.865 3.499 -0.5951 -0.0545 -0.2949 11011TIP3 H289608 1.076 2.810 3.589 -1.4894 -0.8478 -1.8262 11012TIP3 OH289609 8.708 9.227 12.330 0.1504 0.5108 0.2556 11012TIP3 H189610 8.672 9.272 12.407 2.7881 1.1594 1.2410 11012TIP3 H289611 8.716 9.136 12.358 -0.2653 0.4615 0.2145 11013TIP3 OH289612 7.329 1.727 1.139 -0.1847 -0.4035 0.3950 11013TIP3 H189613 7.318 1.633 1.154 0.6608 -0.7282 -0.8871 11013TIP3 H289614 7.315 1.738 1.045 2.0438 0.3767 0.1142 11014TIP3 OH289615 10.084 2.013 10.656 0.0246 -0.0047 -0.0051 11014TIP3 H189616 10.038 2.022 10.740 -2.2877 -0.0395 -1.1875 11014TIP3 H289617 10.092 2.102 10.623 -1.0382 -0.1592 -0.7130 11015TIP3 OH289618 6.794 4.781 12.315 -0.4291 0.1203 -0.0731 11015TIP3 H189619 6.788 4.764 12.221 1.2120 1.3848 -0.4462 11015TIP3 H289620 6.749 4.865 12.327 1.1877 1.0132 -0.0989 11016TIP3 OH289621 2.185 3.086 11.893 0.2269 -0.1070 0.5963 11016TIP3 H189622 2.274 3.062 11.919 0.2730 0.4468 0.9644 11016TIP3 H289623 2.141 3.002 11.878 0.4437 -0.4179 1.6594 11017TIP3 OH289624 6.214 8.228 0.105 -0.1671 -0.0937 -0.4555 11017TIP3 H189625 6.248 8.273 0.028 -0.1890 0.1200 -0.3411 11017TIP3 H289626 6.292 8.195 0.149 0.1028 2.2238 0.9509 11018TIP3 OH289627 11.241 5.066 3.036 -0.3834 0.2760 -0.2277 11018TIP3 H189628 11.208 4.985 3.076 0.7996 0.0679 0.3904 11018TIP3 H289629 11.328 5.042 3.004 -0.4275 1.0502 -0.9485 11019TIP3 OH289630 4.118 6.470 10.607 0.4382 0.2351 -0.0694 11019TIP3 H189631 4.208 6.472 10.575 -0.2292 -1.4596 -2.2844 11019TIP3 H289632 4.070 6.418 10.542 -2.3795 1.9502 0.4706 11020TIP3 OH289633 5.085 7.012 10.537 0.2176 0.0099 -0.4567 11020TIP3 H189634 5.106 6.919 10.528 -0.3134 -0.1833 0.2307 11020TIP3 H289635 5.170 7.056 10.537 0.6513 -0.7032 1.7099 11021TIP3 OH289636 2.601 3.484 1.873 0.1287 -0.5935 0.1345 11021TIP3 H189637 2.558 3.457 1.791 0.1671 -0.9598 0.2348 11021TIP3 H289638 2.686 3.519 1.845 1.2887 -3.1571 0.2141 11022TIP3 OH289639 5.305 5.293 3.353 0.4381 -0.9514 -0.1616 11022TIP3 H189640 5.281 5.352 3.281 -0.5846 -1.3484 -0.1492 11022TIP3 H289641 5.400 5.281 3.342 0.8161 1.2879 0.2982 11023TIP3 OH289642 8.070 1.562 12.973 0.1108 0.4183 0.9566 11023TIP3 H189643 8.020 1.640 12.999 -1.1481 -0.5805 1.7165 11023TIP3 H289644 8.130 1.547 13.045 0.1109 0.5015 0.9734 11024TIP3 OH289645 4.768 2.623 11.002 -0.5540 0.6784 0.3006 11024TIP3 H189646 4.702 2.692 11.006 -0.8049 0.3849 1.5228 11024TIP3 H289647 4.719 2.542 11.012 -0.3312 0.2439 -1.7343 11025TIP3 OH289648 7.077 6.656 4.607 -0.2859 0.3365 -0.0054 11025TIP3 H189649 7.059 6.579 4.552 -1.6784 1.0910 -0.6576 11025TIP3 H289650 7.152 6.630 4.660 0.5919 -0.7318 -1.6732 11026TIP3 OH289651 1.682 4.256 12.090 -0.2296 0.4595 -0.4814 11026TIP3 H189652 1.711 4.246 12.181 -1.3515 -0.1445 -0.1698 11026TIP3 H289653 1.652 4.346 12.083 1.3122 0.9917 -0.7133 11027TIP3 OH289654 4.080 1.553 10.483 -0.9577 -0.1541 -0.0179 11027TIP3 H189655 4.067 1.527 10.392 -0.0884 1.0842 -0.5388 11027TIP3 H289656 4.167 1.595 10.483 -2.3188 2.9722 0.6031 11028TIP3 OH289657 8.477 2.156 9.475 -0.5207 -0.2285 0.1372 11028TIP3 H189658 8.572 2.144 9.474 -0.8048 -3.7419 1.4734 11028TIP3 H289659 8.457 2.185 9.564 -0.6525 2.2623 -0.6292 11029TIP3 OH289660 11.246 1.293 0.838 0.5658 -0.3350 0.1555 11029TIP3 H189661 11.336 1.302 0.869 -0.1482 -0.6850 2.5073 11029TIP3 H289662 11.203 1.374 0.865 -0.2898 -1.0035 0.8713 11030TIP3 OH289663 2.895 0.195 12.576 -0.0100 0.0868 0.1923 11030TIP3 H189664 2.845 0.274 12.557 -1.0346 -0.9571 -1.7939 11030TIP3 H289665 2.857 0.162 12.658 -2.7846 -0.7078 -1.2678 11031TIP3 OH289666 7.093 0.432 2.098 0.1685 0.1099 0.0983 11031TIP3 H189667 7.186 0.426 2.078 0.3482 2.1242 0.1226 11031TIP3 H289668 7.052 0.453 2.014 -0.5647 -2.5389 -0.3043 11032TIP3 OH289669 9.246 2.228 10.770 0.0367 -0.3944 -0.2058 11032TIP3 H189670 9.173 2.176 10.802 -0.0865 0.2829 0.6348 11032TIP3 H289671 9.278 2.276 10.847 1.5129 -0.8472 -0.4983 11033TIP3 OH289672 3.538 0.472 12.077 0.1349 -0.0449 -0.2989 11033TIP3 H189673 3.617 0.524 12.088 -0.5407 1.2374 -1.2252 11033TIP3 H289674 3.477 0.505 12.144 -0.2337 0.2296 -0.7650 11034TIP3 OH289675 9.284 3.619 12.108 0.6539 0.1069 -0.4103 11034TIP3 H189676 9.324 3.634 12.023 1.2845 0.1830 -0.1114 11034TIP3 H289677 9.355 3.584 12.162 0.1858 -0.2388 -0.0033 11035TIP3 OH289678 6.210 5.728 1.564 -1.1767 0.1632 0.9470 11035TIP3 H189679 6.253 5.731 1.478 -2.1204 1.8510 0.4899 11035TIP3 H289680 6.278 5.700 1.624 -0.2103 0.0014 -0.1896 11036TIP3 OH289681 7.343 3.765 8.727 -0.5965 0.0691 0.2994 11036TIP3 H189682 7.342 3.679 8.683 -0.2362 0.6360 -0.8619 11036TIP3 H289683 7.253 3.795 8.722 -1.0077 -0.7951 1.8905 11037TIP3 OH289684 8.847 6.729 12.700 0.3039 0.7942 0.2139 11037TIP3 H189685 8.816 6.680 12.776 -1.7006 1.0179 -0.3934 11037TIP3 H289686 8.853 6.664 12.631 0.7299 0.8454 0.2016 11038TIP3 OH289687 6.299 2.032 10.566 -0.0386 -0.3718 0.8718 11038TIP3 H189688 6.322 2.097 10.633 0.1407 2.5732 -1.7973 11038TIP3 H289689 6.382 1.992 10.543 0.3525 0.5767 0.5659 11039TIP3 OH289690 6.334 4.187 9.275 -0.0811 -0.0459 0.0152 11039TIP3 H189691 6.293 4.188 9.361 -0.8092 -2.5016 -0.2174 11039TIP3 H289692 6.421 4.225 9.289 -0.8872 1.3969 1.3789 11040TIP3 OH289693 5.086 8.860 1.828 0.1871 -0.1310 -0.4647 11040TIP3 H189694 5.144 8.866 1.904 1.5523 2.6219 -1.5881 11040TIP3 H289695 4.998 8.872 1.864 0.8029 1.0909 0.7135 11041TIP3 OH289696 4.478 7.389 3.616 0.1130 0.1458 -0.2845 11041TIP3 H189697 4.409 7.342 3.569 0.7650 -0.0997 -1.0133 11041TIP3 H289698 4.432 7.434 3.687 -1.1358 1.8212 -2.0735 11042TIP3 OH289699 7.057 8.138 3.545 0.2494 -0.2150 -0.0006 11042TIP3 H189700 7.101 8.165 3.626 0.6498 -0.4080 -0.1526 11042TIP3 H289701 7.029 8.220 3.504 0.3943 -0.0955 0.1392 11043TIP3 OH289702 1.912 8.756 2.403 0.2276 -0.2215 -0.6939 11043TIP3 H189703 1.832 8.720 2.440 -0.2085 1.4538 0.1187 11043TIP3 H289704 1.900 8.749 2.308 -0.1487 -1.4721 -0.5650 11044TIP3 OH289705 6.265 2.480 9.775 -0.1304 -0.2876 -0.4872 11044TIP3 H189706 6.324 2.418 9.818 0.7625 0.1137 -1.1098 11044TIP3 H289707 6.281 2.467 9.682 0.7042 1.4601 -0.6188 11045TIP3 OH289708 5.393 10.956 9.118 0.0285 -0.0874 -0.0693 11045TIP3 H189709 5.440 10.896 9.061 -0.2804 -1.0266 0.6423 11045TIP3 H289710 5.407 10.922 9.206 -3.2817 -1.4192 0.1176 11046TIP3 OH289711 7.928 3.455 11.035 -0.0061 0.0523 -0.0701 11046TIP3 H189712 7.908 3.485 11.124 0.2563 -2.4380 0.9029 11046TIP3 H289713 8.009 3.501 11.012 1.0451 -0.7428 1.8045 11047TIP3 OH289714 11.051 2.030 12.419 0.3209 -0.2990 0.4981 11047TIP3 H189715 11.026 2.026 12.511 0.4308 -1.9124 0.5021 11047TIP3 H289716 10.986 2.086 12.378 1.2534 1.8890 1.8203 11048TIP3 OH289717 6.089 8.459 9.480 -0.4661 -0.5984 0.1798 11048TIP3 H189718 6.112 8.551 9.482 0.1344 -0.7411 0.0141 11048TIP3 H289719 6.054 8.445 9.391 -1.5804 -0.2994 0.5502 11049TIP3 OH289720 8.418 0.433 0.358 0.3449 -0.1044 -0.0156 11049TIP3 H189721 8.350 0.500 0.348 0.5078 -0.1048 -1.3088 11049TIP3 H289722 8.481 0.472 0.420 -0.6345 0.0368 0.9186 11050TIP3 OH289723 9.908 5.442 9.458 0.4074 0.2107 0.1906 11050TIP3 H189724 9.825 5.488 9.469 0.5918 0.6301 -0.1359 11050TIP3 H289725 9.930 5.409 9.545 0.4793 1.1044 0.5142 11051TIP3 OH289726 1.948 3.788 0.817 -0.2698 -0.1921 0.0611 11051TIP3 H189727 1.930 3.822 0.904 1.9969 1.3234 0.0131 11051TIP3 H289728 1.951 3.693 0.829 1.2399 0.0208 1.9638 11052TIP3 OH289729 10.573 2.397 1.342 0.1960 0.1223 -0.1439 11052TIP3 H189730 10.614 2.316 1.310 -1.6596 -0.4157 -1.3533 11052TIP3 H289731 10.630 2.427 1.412 2.6543 -0.5148 -1.7499 11053TIP3 OH289732 11.366 1.757 11.820 -0.2994 0.6170 -0.1219 11053TIP3 H189733 11.312 1.783 11.895 -0.0201 -1.7613 1.0008 11053TIP3 H289734 11.456 1.768 11.850 -0.1443 1.7167 -0.9272 11054TIP3 OH289735 5.479 3.057 13.263 0.7429 0.0224 -0.5741 11054TIP3 H189736 5.543 3.078 13.330 0.3354 -0.9541 0.1465 11054TIP3 H289737 5.507 2.972 13.228 -1.0340 -1.2764 0.9392 11055TIP3 OH289738 1.656 4.341 3.441 -0.0220 0.1399 0.6729 11055TIP3 H189739 1.652 4.282 3.516 -0.2345 -1.0621 -0.2533 11055TIP3 H289740 1.565 4.358 3.418 0.0077 -1.2172 -0.5905 11056TIP3 OH289741 2.237 1.078 2.174 -0.4785 0.1122 -0.0878 11056TIP3 H189742 2.162 1.024 2.199 -0.2626 0.1290 0.6208 11056TIP3 H289743 2.222 1.161 2.218 0.9088 -0.5117 1.6607 11057TIP3 OH289744 8.880 0.089 10.086 0.2161 -0.1701 -0.0936 11057TIP3 H189745 8.929 0.045 10.017 -0.6455 0.0803 -0.8968 11057TIP3 H289746 8.795 0.109 10.046 0.0822 0.9560 0.7010 11058TIP3 OH289747 7.208 2.108 11.682 0.5228 0.1282 0.4621 11058TIP3 H189748 7.201 2.195 11.722 -1.0600 0.5061 -0.5615 11058TIP3 H289749 7.222 2.126 11.589 0.2709 -0.7118 0.2551 11059TIP3 OH289750 8.703 10.611 12.102 -0.0422 -0.1108 -0.6759 11059TIP3 H189751 8.692 10.564 12.019 0.6002 -0.1893 -0.7188 11059TIP3 H289752 8.780 10.665 12.089 -1.9167 2.6234 -1.3661 11060TIP3 OH289753 1.915 1.331 12.974 -0.0202 0.4330 0.0838 11060TIP3 H189754 1.992 1.377 13.008 -0.1110 0.5323 0.1564 11060TIP3 H289755 1.931 1.322 12.880 -0.5395 1.6622 -0.1329 11061TIP3 OH289756 1.374 5.047 10.839 0.5038 0.3626 0.0308 11061TIP3 H189757 1.445 4.983 10.838 0.7940 0.5966 1.8485 11061TIP3 H289758 1.417 5.130 10.861 -0.3263 0.4766 1.3339 11062TIP3 OH289759 10.766 3.585 11.830 -0.6447 0.0003 0.1639 11062TIP3 H189760 10.674 3.593 11.855 -0.4850 -0.8375 1.0851 11062TIP3 H289761 10.812 3.570 11.912 0.3583 0.6338 -0.2568 11063TIP3 OH289762 2.449 2.408 13.175 -0.3509 -0.2279 -0.4384 11063TIP3 H189763 2.534 2.430 13.138 -0.5768 -0.3564 -1.0482 11063TIP3 H289764 2.465 2.332 13.231 0.4763 1.5229 1.8399 11064TIP3 OH289765 6.094 0.115 10.846 0.7020 -0.0008 -0.5767 11064TIP3 H189766 6.189 0.108 10.848 0.6742 -0.5142 -1.0387 11064TIP3 H289767 6.063 0.028 10.821 0.1797 0.5959 -2.1409 11065TIP3 OH289768 6.017 9.628 10.777 0.4110 0.4977 0.1124 11065TIP3 H189769 6.086 9.668 10.830 -0.8091 -0.7382 2.8590 11065TIP3 H289770 5.936 9.662 10.815 -0.5558 -1.5899 0.0338 11066TIP3 OH289771 10.260 5.528 9.804 -0.3934 -0.2747 -0.2073 11066TIP3 H189772 10.252 5.598 9.739 -1.1979 -0.3264 -0.1730 11066TIP3 H289773 10.340 5.550 9.852 -0.5386 0.5245 -0.3119 11067TIP3 OH289774 4.197 5.495 0.384 -0.4911 -1.1323 0.0780 11067TIP3 H189775 4.276 5.550 0.384 -0.0421 -1.7632 -1.1313 11067TIP3 H289776 4.125 5.558 0.388 0.0363 -0.4865 -0.3523 11068TIP3 OH289777 5.421 10.421 11.619 0.1156 -0.0544 -0.1719 11068TIP3 H189778 5.455 10.353 11.560 2.5191 1.7783 -1.0507 11068TIP3 H289779 5.493 10.438 11.680 -1.3351 0.0637 1.5940 11069TIP3 OH289780 4.090 8.883 10.602 -0.2768 0.1463 -0.3288 11069TIP3 H189781 4.012 8.845 10.562 -0.8492 -0.1411 1.0019 11069TIP3 H289782 4.090 8.848 10.691 1.2606 0.3203 -0.2469 11070TIP3 OH289783 6.739 10.384 0.081 0.4348 0.0037 -0.1322 11070TIP3 H189784 6.660 10.406 0.031 -0.5776 1.2783 1.8923 11070TIP3 H289785 6.770 10.468 0.114 1.3466 -0.7466 0.9795 11071TIP3 OH289786 8.264 6.903 4.283 -0.4039 -0.0352 -0.1314 11071TIP3 H189787 8.209 6.955 4.223 -0.8802 -0.1117 0.2306 11071TIP3 H289788 8.219 6.909 4.367 -0.1245 -0.5184 0.0545 11072TIP3 OH289789 6.917 7.066 9.611 0.3665 0.0593 0.0101 11072TIP3 H189790 6.914 6.977 9.647 0.6690 0.4424 1.0131 11072TIP3 H289791 6.834 7.105 9.638 0.1682 0.0438 -0.5590 11073TIP3 OH289792 6.078 0.248 11.111 -0.6579 -0.4186 0.0748 11073TIP3 H189793 6.086 0.164 11.065 0.1188 -1.1992 1.5809 11073TIP3 H289794 6.083 0.225 11.203 -2.0808 1.1265 0.5814 11074TIP3 OH289795 9.546 10.691 4.096 -0.4648 -0.1197 0.8323 11074TIP3 H189796 9.597 10.734 4.164 1.0322 0.0551 -0.3517 11074TIP3 H289797 9.460 10.735 4.099 -0.9965 -1.1962 3.5939 11075TIP3 OH289798 0.930 2.466 9.898 0.7675 0.2437 -0.5670 11075TIP3 H189799 0.903 2.487 9.988 2.4842 -0.1913 0.0898 11075TIP3 H289800 0.916 2.372 9.891 -1.0686 0.5246 -1.4183 11076TIP3 OH289801 11.013 10.934 11.061 0.3370 -0.8366 0.0144 11076TIP3 H189802 11.041 11.023 11.080 -0.3767 -0.5341 -0.3101 11076TIP3 H289803 10.930 10.944 11.014 -0.4520 -1.7111 1.1560 11077TIP3 OH289804 11.233 10.554 1.568 0.6005 -0.3244 0.1133 11077TIP3 H189805 11.262 10.500 1.641 0.1056 0.4631 0.9035 11077TIP3 H289806 11.242 10.644 1.598 0.6760 0.0275 -0.9040 11078TIP3 OH289807 8.498 3.755 2.290 -0.0934 0.2412 -0.4930 11078TIP3 H189808 8.483 3.813 2.365 1.2677 0.7958 -0.6302 11078TIP3 H289809 8.449 3.795 2.219 0.2314 0.8183 -0.3957 11079TIP3 OH289810 6.518 8.128 0.497 0.3314 -0.4741 -0.3742 11079TIP3 H189811 6.610 8.106 0.512 0.1456 -0.2544 1.2795 11079TIP3 H289812 6.470 8.076 0.562 -0.8758 -1.7362 -2.1918 11080TIP3 OH289813 10.181 1.457 1.456 0.0997 0.0210 -0.1078 11080TIP3 H189814 10.177 1.402 1.534 0.6595 1.9938 1.4055 11080TIP3 H289815 10.089 1.476 1.435 -0.0331 0.4807 0.8505 11081TIP3 OH289816 7.635 9.012 2.969 0.2108 0.3403 0.4740 11081TIP3 H189817 7.678 9.013 3.054 -0.1920 -3.6763 0.9301 11081TIP3 H289818 7.574 8.938 2.974 -0.3363 0.3636 -3.0997 11082TIP3 OH289819 0.102 11.559 12.152 -0.5833 0.9624 -0.3235 11082TIP3 H189820 0.046 11.482 12.140 -1.2307 1.6566 -2.0542 11082TIP3 H289821 0.048 11.633 12.124 1.2575 1.6327 -2.3632 11083TIP3 OH289822 10.511 6.227 11.952 0.9539 0.0099 -0.2546 11083TIP3 H189823 10.533 6.212 11.860 -1.7250 -1.3861 -0.7482 11083TIP3 H289824 10.451 6.156 11.975 -1.1771 2.2259 1.5431 11084TIP3 OH289825 8.828 2.103 0.350 -0.0667 0.2569 -0.5073 11084TIP3 H189826 8.901 2.162 0.368 1.0511 -1.2780 0.1472 11084TIP3 H289827 8.851 2.060 0.268 0.0153 -0.6181 -0.0274 11085TIP3 OH289828 0.863 6.659 12.801 0.3805 -0.1114 -0.6173 11085TIP3 H189829 0.890 6.746 12.773 0.1641 1.1367 2.6629 11085TIP3 H289830 0.767 6.661 12.796 0.3418 0.1103 0.1129 11086TIP3 OH289831 3.087 0.049 8.844 0.9631 0.0734 -0.1175 11086TIP3 H189832 3.056 0.020 8.758 -0.0182 0.0684 0.2216 11086TIP3 H289833 3.172 0.090 8.826 1.0701 -0.4828 -0.9958 11087TIP3 OH289834 4.671 5.077 12.432 -0.1116 0.0200 0.2628 11087TIP3 H189835 4.614 5.098 12.358 0.1781 -0.7952 -0.2026 11087TIP3 H289836 4.711 4.993 12.409 -0.1172 -0.3101 1.4098 11088TIP3 OH289837 1.638 2.347 12.124 -0.4639 -0.1560 0.0601 11088TIP3 H189838 1.609 2.419 12.179 1.9673 -1.3093 3.1216 11088TIP3 H289839 1.583 2.273 12.148 -0.5060 -0.2632 -0.3458 11089TIP3 OH289840 8.647 11.083 2.031 -0.1489 -0.3239 -0.5811 11089TIP3 H189841 8.566 11.093 1.981 -1.0323 -2.8945 0.1571 11089TIP3 H289842 8.620 11.089 2.123 0.7755 0.3599 -0.3367 11090TIP3 OH289843 6.671 3.255 11.782 -0.0047 -0.1720 0.5137 11090TIP3 H189844 6.619 3.332 11.807 -0.6915 -0.2475 -0.6428 11090TIP3 H289845 6.696 3.272 11.691 3.0164 0.4218 1.3369 11091TIP3 OH289846 10.511 1.574 4.172 0.3122 -0.2184 0.1499 11091TIP3 H189847 10.582 1.519 4.204 1.5532 0.9242 -0.5316 11091TIP3 H289848 10.487 1.536 4.087 1.2364 0.3006 -0.3675 11092TIP3 OH289849 3.878 3.466 0.938 -0.4177 0.1478 -0.1144 11092TIP3 H189850 3.810 3.453 0.872 -0.4889 -0.5724 0.0968 11092TIP3 H289851 3.901 3.559 0.930 -1.0003 0.2590 -0.5930 11093TIP3 OH289852 2.900 7.089 1.800 -0.5369 -0.0574 0.5717 11093TIP3 H189853 2.820 7.139 1.810 -0.7033 -0.2589 0.2803 11093TIP3 H289854 2.900 7.061 1.708 0.2302 0.5602 0.3671 11094TIP3 OH289855 3.854 2.389 12.243 -0.3159 -0.4069 0.3821 11094TIP3 H189856 3.852 2.483 12.229 -1.5093 -0.6545 -1.4446 11094TIP3 H289857 3.762 2.363 12.251 -0.1701 -1.6458 -1.3030 11095TIP3 OH289858 10.822 8.091 11.914 -0.1420 -0.5927 0.2757 11095TIP3 H189859 10.766 8.038 11.857 -0.7341 0.0929 0.2016 11095TIP3 H289860 10.763 8.124 11.982 0.1004 0.3777 0.0333 11096TIP3 OH289861 6.452 1.404 0.433 -0.1692 0.5240 -0.3916 11096TIP3 H189862 6.427 1.314 0.413 1.3889 -0.4306 1.6046 11096TIP3 H289863 6.484 1.401 0.523 -2.4777 3.6139 0.6916 11097TIP3 OH289864 5.201 1.158 0.496 0.2402 0.2500 -0.1526 11097TIP3 H189865 5.261 1.222 0.534 -0.2810 -0.4977 2.0654 11097TIP3 H289866 5.114 1.191 0.518 -0.2276 1.0912 -2.9454 11098TIP3 OH289867 7.362 5.841 2.272 0.0894 -0.0206 -0.4166 11098TIP3 H189868 7.406 5.791 2.341 0.9064 -0.3381 -1.1390 11098TIP3 H289869 7.409 5.924 2.269 -1.8052 1.1864 1.3527 11099TIP3 OH289870 3.211 5.114 11.513 -0.4906 -0.4995 -0.0164 11099TIP3 H189871 3.203 5.196 11.562 1.4632 0.1447 -0.6654 11099TIP3 H289872 3.265 5.137 11.437 -0.6644 -2.2017 -0.6937 11100TIP3 OH289873 11.005 2.997 11.390 0.1443 -0.1719 0.4255 11100TIP3 H189874 10.983 2.911 11.354 1.8266 -0.3685 -0.1997 11100TIP3 H289875 10.943 3.057 11.349 -0.8091 -1.0129 0.5925 11101TIP3 OH289876 6.706 4.346 10.467 -0.2599 0.0718 -0.4056 11101TIP3 H189877 6.682 4.263 10.425 -0.9574 -0.7502 1.5021 11101TIP3 H289878 6.622 4.384 10.492 0.1483 0.2599 0.7190 11102TIP3 OH289879 0.601 7.268 2.630 -0.4756 0.1956 0.0695 11102TIP3 H189880 0.511 7.286 2.658 -0.9792 -1.3857 -0.4135 11102TIP3 H289881 0.592 7.229 2.543 0.7045 0.3599 -0.1450 11103TIP3 OH289882 8.700 3.620 3.298 -0.3607 0.6660 -0.4824 11103TIP3 H189883 8.759 3.562 3.345 -0.1115 1.3836 0.1236 11103TIP3 H289884 8.733 3.622 3.209 0.0253 0.4106 -0.3437 11104TIP3 OH289885 11.640 3.972 10.815 -0.1120 0.0985 0.3352 11104TIP3 H189886 11.651 3.963 10.720 1.9637 -0.6683 0.5899 11104TIP3 H289887 11.548 3.995 10.827 -0.7395 -1.0610 -1.7726 11105TIP3 OH289888 7.446 0.898 1.274 -0.2630 -0.3113 0.1772 11105TIP3 H189889 7.386 0.955 1.226 -1.5189 -1.5929 0.1335 11105TIP3 H289890 7.479 0.953 1.345 0.0921 1.0235 -0.9720 11106TIP3 OH289891 9.177 1.105 3.820 -0.0254 0.4121 -0.2010 11106TIP3 H189892 9.168 1.059 3.904 -0.5219 -0.4451 -0.7068 11106TIP3 H289893 9.093 1.151 3.809 -0.3799 -0.3333 -0.7106 11107TIP3 OH289894 6.762 5.601 9.252 0.4318 0.1758 -0.2539 11107TIP3 H189895 6.840 5.573 9.301 0.0350 -0.2897 0.1175 11107TIP3 H289896 6.763 5.549 9.172 -0.3634 -1.0219 0.4836 11108TIP3 OH289897 1.779 3.445 0.278 0.1718 0.2152 -0.2158 11108TIP3 H189898 1.837 3.460 0.202 1.3417 2.6888 1.0425 11108TIP3 H289899 1.835 3.401 0.342 -0.2818 -0.2511 -0.1408 11109TIP3 OH289900 6.788 4.856 2.078 -0.3372 -0.0784 0.2563 11109TIP3 H189901 6.860 4.914 2.105 -0.1880 -1.0698 2.0885 11109TIP3 H289902 6.749 4.901 2.003 1.3326 1.1533 0.0640 11110TIP3 OH289903 5.053 11.335 13.244 0.2479 -0.4742 0.0813 11110TIP3 H189904 4.994 11.287 13.186 0.5011 -0.1492 -0.4540 11110TIP3 H289905 5.134 11.284 13.244 -0.8905 -2.5462 3.1086 11111TIP3 OH289906 5.233 0.221 1.833 -0.1048 0.4857 -0.2120 11111TIP3 H189907 5.169 0.153 1.857 -0.8832 2.0014 2.4008 11111TIP3 H289908 5.191 0.270 1.763 -1.3933 0.8049 0.7440 11112TIP3 OH289909 8.670 10.268 8.981 -0.5487 -0.1063 -0.0633 11112TIP3 H189910 8.596 10.307 8.935 -0.6276 0.4044 0.4806 11112TIP3 H289911 8.717 10.343 9.018 -0.1329 -0.4693 0.1488 11113TIP3 OH289912 1.849 6.868 2.269 -0.0715 0.5850 -0.4777 11113TIP3 H189913 1.852 6.861 2.173 -1.0686 -1.7185 -0.4150 11113TIP3 H289914 1.828 6.960 2.286 -0.0568 1.0026 -2.4712 11114TIP3 OH289915 9.173 11.579 9.027 -0.4773 0.3967 0.2058 11114TIP3 H189916 9.126 11.576 8.944 -3.0208 -1.2889 1.5918 11114TIP3 H289917 9.161 11.669 9.058 -1.1958 0.4957 -0.3375 11115TIP3 OH289918 10.927 3.094 10.308 -0.5717 0.2793 0.0574 11115TIP3 H189919 11.021 3.079 10.297 -0.0854 2.4920 0.6226 11115TIP3 H289920 10.904 3.046 10.388 0.6301 1.5586 1.2251 11116TIP3 OH289921 5.607 2.392 3.845 0.6328 0.3346 0.4497 11116TIP3 H189922 5.650 2.307 3.833 0.6547 0.4304 -0.2081 11116TIP3 H289923 5.523 2.371 3.884 0.1326 -0.1224 -0.7985 11117TIP3 OH289924 11.331 9.319 10.558 0.1876 -0.0941 0.1536 11117TIP3 H189925 11.388 9.329 10.482 -0.1633 2.7775 0.1554 11117TIP3 H289926 11.364 9.383 10.621 -1.8976 0.3665 0.8580 11118TIP3 OH289927 0.761 9.571 1.208 0.6033 0.0371 0.5661 11118TIP3 H189928 0.767 9.655 1.253 1.9974 1.1201 -1.4894 11118TIP3 H289929 0.677 9.574 1.162 1.8678 1.7406 -1.9239 11119TIP3 OH289930 1.296 9.049 11.786 0.1233 0.2885 -0.2879 11119TIP3 H189931 1.371 9.092 11.744 0.5425 0.5768 0.7391 11119TIP3 H289932 1.270 9.108 11.856 -1.2538 0.3257 -0.7906 11120TIP3 OH289933 3.158 1.993 13.481 0.2090 -0.3752 -0.0837 11120TIP3 H189934 3.209 1.932 13.532 1.2407 1.0455 0.6518 11120TIP3 H289935 3.080 1.944 13.455 0.7800 -1.8263 0.8525 11121TIP3 OH289936 5.145 2.064 1.769 0.4926 -0.1090 0.1949 11121TIP3 H189937 5.188 2.106 1.844 0.7228 -1.1004 0.6251 11121TIP3 H289938 5.178 1.975 1.768 0.6444 -0.0565 -1.2283 11122TIP3 OH289939 2.201 9.699 9.724 -0.5562 0.1070 0.0492 11122TIP3 H189940 2.274 9.711 9.663 -0.9112 -1.9624 -0.8800 11122TIP3 H289941 2.239 9.653 9.798 -0.6167 0.4179 0.2756 11123TIP3 OH289942 9.860 3.565 12.359 0.4339 0.7611 -0.0022 11123TIP3 H189943 9.791 3.632 12.361 0.3814 0.6975 1.6672 11123TIP3 H289944 9.928 3.599 12.417 1.3796 0.3639 -0.8620 11124TIP3 OH289945 10.412 4.162 12.591 0.7204 0.7777 -0.0445 11124TIP3 H189946 10.348 4.219 12.635 0.7229 -0.1498 1.2050 11124TIP3 H289947 10.361 4.085 12.566 1.5950 -0.7982 2.5568 11125TIP3 OH289948 3.962 10.065 2.806 -0.5975 -0.2664 0.0828 11125TIP3 H189949 4.016 10.100 2.736 -1.7193 2.6472 0.4953 11125TIP3 H289950 4.024 10.033 2.871 0.6754 1.8073 -0.0103 11126TIP3 OH289951 2.643 8.772 9.564 0.1243 -0.1304 0.6225 11126TIP3 H189952 2.662 8.858 9.527 -1.9579 1.4377 2.8398 11126TIP3 H289953 2.722 8.720 9.548 0.7911 1.5751 -2.3513 11127TIP3 OH289954 11.429 2.708 2.112 0.2141 0.4686 -0.2455 11127TIP3 H189955 11.375 2.763 2.169 -1.5872 -1.4735 0.0101 11127TIP3 H289956 11.514 2.705 2.157 -0.0654 1.8674 0.4390 11128TIP3 OH289957 11.005 8.517 3.573 0.4563 0.3720 -0.4248 11128TIP3 H189958 10.961 8.433 3.581 -1.2346 1.3208 0.7476 11128TIP3 H289959 11.098 8.494 3.568 0.1778 -1.5077 1.4691 11129TIP3 OH289960 7.056 1.012 10.133 -0.3146 0.2693 0.1654 11129TIP3 H189961 7.081 0.921 10.120 0.2859 0.5491 -0.8043 11129TIP3 H289962 7.138 1.057 10.150 -0.1904 1.0549 -2.1191 11130TIP3 OH289963 11.211 1.374 1.910 -0.7601 0.3019 0.4057 11130TIP3 H189964 11.205 1.400 1.818 -0.8186 1.9746 0.8402 11130TIP3 H289965 11.120 1.366 1.938 -0.7701 -1.9056 -0.0758 11131TIP3 OH289966 1.812 9.629 12.133 0.0630 -0.2043 -0.9568 11131TIP3 H189967 1.783 9.543 12.162 -1.1823 0.4314 -0.2784 11131TIP3 H289968 1.817 9.681 12.213 -1.9398 1.1398 -1.6433 11132TIP3 OH289969 8.164 7.253 2.263 -0.5914 -0.0229 -0.2256 11132TIP3 H189970 8.218 7.249 2.341 -0.0784 -0.7464 -0.6005 11132TIP3 H289971 8.197 7.328 2.214 -0.3039 -0.1213 -0.1834 11133TIP3 OH289972 8.704 9.599 13.096 -0.1877 -0.5403 -0.3544 11133TIP3 H189973 8.676 9.634 13.012 -0.3474 -1.2215 -0.5955 11133TIP3 H289974 8.682 9.506 13.092 -1.4224 -0.3421 0.9544 11134TIP3 OH289975 2.758 4.543 11.447 -0.5726 -0.6887 -0.0261 11134TIP3 H189976 2.721 4.631 11.438 0.4115 -0.1035 1.3393 11134TIP3 H289977 2.852 4.556 11.453 -0.2918 -1.9643 -1.0243 11135TIP3 OH289978 9.375 5.366 8.162 0.0405 0.4794 0.2404 11135TIP3 H189979 9.418 5.310 8.226 1.4326 1.9554 0.6525 11135TIP3 H289980 9.298 5.399 8.207 1.2314 1.8450 1.3856 11136TIP3 OH289981 7.498 1.111 12.423 0.4913 0.1707 -0.7689 11136TIP3 H189982 7.443 1.188 12.417 -0.3009 -0.4687 -3.3406 11136TIP3 H289983 7.437 1.037 12.419 1.3427 -0.5821 -0.3406 11137TIP3 OH289984 10.849 10.427 8.409 -0.1365 0.0926 0.1557 11137TIP3 H189985 10.944 10.423 8.421 0.0702 -0.6391 -1.4596 11137TIP3 H289986 10.822 10.335 8.412 -0.3588 0.0187 -2.2075 11138TIP3 OH289987 11.303 7.148 9.954 0.0927 -0.3414 -0.7559 11138TIP3 H189988 11.283 7.119 9.865 -1.4955 -2.6110 0.2517 11138TIP3 H289989 11.219 7.175 9.990 0.8527 1.3594 -0.1749 11139TIP3 OH289990 7.231 4.795 10.653 -0.2753 0.2126 -0.1541 11139TIP3 H189991 7.146 4.764 10.623 -0.6375 1.5422 -0.5546 11139TIP3 H289992 7.290 4.719 10.641 -1.2865 -0.5679 -0.3076 11140TIP3 OH289993 2.854 0.922 2.896 -0.2073 -0.3389 0.7876 11140TIP3 H189994 2.941 0.959 2.877 -0.2725 -0.6051 -0.1053 11140TIP3 H289995 2.811 0.919 2.810 -0.5557 -1.5808 0.9901 11141TIP3 OH289996 9.189 1.329 0.716 -0.0593 -0.4389 -0.0725 11141TIP3 H189997 9.211 1.311 0.807 -2.4950 2.8319 1.3441 11141TIP3 H289998 9.109 1.279 0.700 -0.7925 0.5699 0.3294 11142TIP3 OH289999 8.292 1.931 3.076 0.3282 -0.4273 -0.5105 11142TIP3 H190000 8.323 1.860 3.132 1.5444 0.0731 -0.5210 11142TIP3 H290001 8.346 1.924 2.997 2.3876 2.1140 0.5436 11143TIP3 OH290002 5.104 8.313 9.715 0.1580 -0.2598 0.0596 11143TIP3 H190003 5.051 8.313 9.795 -0.3785 1.2512 -0.2667 11143TIP3 H290004 5.187 8.273 9.741 -0.8420 -1.9930 0.7770 11144TIP3 OH290005 9.738 2.419 8.710 0.2592 -0.2025 0.1804 11144TIP3 H190006 9.753 2.457 8.623 -0.8238 1.4366 0.6424 11144TIP3 H290007 9.689 2.339 8.693 2.1406 -1.2146 -0.8146 11145TIP3 OH290008 1.924 10.652 9.945 -0.5180 0.1429 0.2784 11145TIP3 H190009 1.926 10.600 9.864 0.2650 -0.6502 0.7840 11145TIP3 H290010 1.887 10.593 10.011 -0.8934 0.6921 0.5679 11146TIP3 OH290011 0.183 4.423 3.201 -0.4172 -0.4113 0.1583 11146TIP3 H190012 0.088 4.435 3.194 -0.2701 0.0506 -1.5043 11146TIP3 H290013 0.198 4.336 3.163 -0.1018 -0.1277 -0.3744 11147TIP3 OH290014 4.364 3.785 10.290 -0.5955 -0.0816 0.8410 11147TIP3 H190015 4.323 3.724 10.230 1.2388 -0.7883 0.2382 11147TIP3 H290016 4.407 3.729 10.355 1.7998 0.4433 -0.1783 11148TIP3 OH290017 9.338 3.419 11.032 0.2063 0.1143 0.3633 11148TIP3 H190018 9.425 3.448 11.059 0.1394 0.6968 -0.0484 11148TIP3 H290019 9.278 3.465 11.091 0.0785 1.1256 -0.5356 11149TIP3 OH290020 10.887 0.538 9.891 0.6880 0.2785 1.2823 11149TIP3 H190021 10.940 0.458 9.895 0.4101 0.0591 0.7198 11149TIP3 H290022 10.857 0.542 9.800 -0.3891 0.3164 1.6226 11150TIP3 OH290023 8.253 5.097 12.565 0.0730 0.1383 0.0936 11150TIP3 H190024 8.244 5.161 12.495 0.2679 0.8468 0.7020 11150TIP3 H290025 8.263 5.149 12.644 -0.9740 -0.6426 0.7677 11151TIP3 OH290026 9.200 1.151 13.071 -0.2002 0.1837 -0.3059 11151TIP3 H190027 9.159 1.110 13.147 -0.3277 -1.5458 -1.2717 11151TIP3 H290028 9.288 1.112 13.067 -1.1570 -2.0298 -2.6683 11152TIP3 OH290029 9.800 4.199 0.560 -0.1490 -0.2551 0.3876 11152TIP3 H190030 9.719 4.225 0.516 0.3812 -0.1768 -0.5557 11152TIP3 H290031 9.867 4.201 0.492 0.2486 -2.4209 0.6478 11153TIP3 OH290032 7.036 6.046 0.315 -0.1577 -0.6455 0.3505 11153TIP3 H190033 6.995 6.057 0.400 -0.7179 1.3083 -0.1397 11153TIP3 H290034 6.975 5.991 0.266 -1.1080 0.3473 0.3813 11154TIP3 OH290035 8.939 10.434 12.173 -0.7790 -0.2237 0.5020 11154TIP3 H190036 8.903 10.518 12.146 -3.1917 -1.8162 -1.8258 11154TIP3 H290037 9.005 10.414 12.107 -0.7364 -0.4791 0.6221 11155TIP3 OH290038 5.741 8.858 12.982 -0.0725 0.2855 -0.3041 11155TIP3 H190039 5.739 8.922 12.912 1.4589 1.2168 0.4640 11155TIP3 H290040 5.833 8.830 12.988 -0.4423 -0.9073 0.3321 11156TIP3 OH290041 6.036 8.572 11.840 0.1864 0.6240 -0.1043 11156TIP3 H190042 5.994 8.641 11.891 2.0434 -0.5140 3.2833 11156TIP3 H290043 5.963 8.519 11.808 -1.1316 1.9448 0.5583 11157TIP3 OH290044 5.559 3.506 11.722 0.3893 0.4001 -0.4968 11157TIP3 H190045 5.534 3.589 11.762 1.8909 0.7722 -0.2521 11157TIP3 H290046 5.499 3.495 11.649 -0.7642 0.9694 0.3423 11158TIP3 OH290047 10.350 4.471 9.302 0.6301 0.7424 -0.3223 11158TIP3 H190048 10.433 4.424 9.312 -0.3755 -1.2677 -0.7591 11158TIP3 H290049 10.331 4.505 9.390 0.6008 -1.2034 0.4889 11159TIP3 OH290050 6.688 2.566 11.873 0.6893 -0.0862 0.1212 11159TIP3 H190051 6.666 2.659 11.878 -2.6761 -0.8098 0.9037 11159TIP3 H290052 6.705 2.541 11.964 -0.5717 -0.6422 0.2215 11160TIP3 OH290053 8.569 2.075 9.815 0.7671 0.1929 0.8404 11160TIP3 H190054 8.541 1.986 9.836 -1.9109 0.7426 0.0143 11160TIP3 H290055 8.648 2.064 9.763 0.1274 -1.7509 0.2122 11161TIP3 OH290056 8.895 4.026 8.560 -0.5734 -0.0369 0.4245 11161TIP3 H190057 8.866 3.995 8.645 -0.0219 0.3258 0.7531 11161TIP3 H290058 8.830 3.992 8.498 -0.5768 -0.9171 0.8957 11162TIP3 OH290059 4.188 2.693 12.207 0.5195 -0.3475 -0.3408 11162TIP3 H190060 4.097 2.666 12.214 0.9639 -2.4493 -1.6582 11162TIP3 H290061 4.201 2.753 12.280 -1.8584 -0.1049 -0.0373 11163TIP3 OH290062 8.296 0.516 11.610 -0.0088 -0.1695 -0.0794 11163TIP3 H190063 8.340 0.444 11.566 1.7645 1.5749 -1.3406 11163TIP3 H290064 8.351 0.592 11.592 -2.9289 1.9631 -0.7439 11164TIP3 OH290065 4.679 4.170 9.180 0.1059 -0.4554 -0.2568 11164TIP3 H190066 4.666 4.219 9.261 3.2040 0.9447 -0.4443 11164TIP3 H290067 4.671 4.236 9.111 2.6349 -0.4463 -0.6329 11165TIP3 OH290068 5.888 3.246 1.027 0.3628 0.3173 0.0197 11165TIP3 H190069 5.978 3.234 1.057 -0.0484 -1.5531 0.5974 11165TIP3 H290070 5.882 3.340 1.006 2.1698 0.6433 0.8191 11166TIP3 OH290071 3.500 10.300 8.925 0.5363 0.4337 0.5676 11166TIP3 H190072 3.467 10.367 8.865 0.1844 -0.8347 -0.7164 11166TIP3 H290073 3.564 10.251 8.874 -0.9152 -1.6913 0.6400 11167TIP3 OH290074 10.045 8.187 13.194 0.4455 0.2015 -0.6232 11167TIP3 H190075 9.979 8.171 13.126 -0.4569 -0.0243 0.2836 11167TIP3 H290076 10.103 8.254 13.156 -0.5948 0.7678 -1.2621 11168TIP3 OH290077 11.151 1.636 12.512 -0.7996 0.3539 -0.8321 11168TIP3 H190078 11.090 1.672 12.576 -1.6984 -1.4320 -0.6240 11168TIP3 H290079 11.127 1.543 12.505 1.0502 -0.1091 -1.7268 11169TIP3 OH290080 2.467 6.728 3.756 0.1776 0.0131 0.0910 11169TIP3 H190081 2.476 6.633 3.756 2.9488 0.1526 -2.3660 11169TIP3 H290082 2.507 6.755 3.839 0.5096 -0.8786 0.2356 11170TIP3 OH290083 4.667 4.438 3.608 0.4832 -0.6901 0.0112 11170TIP3 H190084 4.702 4.516 3.650 1.2599 -0.7435 -0.5135 11170TIP3 H290085 4.660 4.461 3.516 -0.0564 -0.9705 -0.0189 11171TIP3 OH290086 10.487 4.357 0.305 -0.4693 0.2172 0.2960 11171TIP3 H190087 10.470 4.441 0.347 0.4382 0.6387 -0.1443 11171TIP3 H290088 10.575 4.366 0.267 -0.0275 -1.1929 0.9017 11172TIP3 OH290089 9.399 4.034 9.081 0.3177 0.2687 -0.1561 11172TIP3 H190090 9.341 4.104 9.050 -1.1366 0.5104 2.7488 11172TIP3 H290091 9.348 3.954 9.067 0.7757 0.0797 -0.7921 11173TIP3 OH290092 0.944 5.817 0.157 0.4959 -0.3330 0.2554 11173TIP3 H190093 1.014 5.874 0.191 -0.4345 0.8118 0.3084 11173TIP3 H290094 0.884 5.877 0.114 0.3252 -1.4892 -1.1669 11174TIP3 OH290095 0.509 5.422 11.042 0.0321 0.3788 0.5911 11174TIP3 H190096 0.466 5.433 10.957 -0.3770 0.7461 0.8412 11174TIP3 H290097 0.462 5.480 11.101 0.5664 0.4209 0.9869 11175TIP3 OH290098 1.100 9.392 1.026 -0.3944 0.4440 -0.2677 11175TIP3 H190099 1.092 9.332 1.100 0.8628 1.3376 0.6514 11175TIP3 H290100 1.157 9.346 0.964 0.1397 0.4583 0.2023 11176TIP3 OH290101 4.952 3.051 10.208 -0.0241 0.1936 0.6669 11176TIP3 H190102 4.892 3.074 10.280 1.5124 -0.0871 2.1117 11176TIP3 H290103 5.030 3.104 10.225 0.7645 -0.6573 -0.1995 11177TIP3 OH290104 8.538 8.019 10.754 0.1782 -0.3949 0.0959 11177TIP3 H190105 8.486 8.060 10.823 -0.2916 -0.2298 -0.3486 11177TIP3 H290106 8.476 8.007 10.682 0.5504 -0.9779 -0.1357 11178TIP3 OH290107 9.634 10.317 11.525 0.1918 0.2645 0.1576 11178TIP3 H190108 9.728 10.333 11.528 0.0186 1.2014 0.8519 11178TIP3 H290109 9.594 10.401 11.547 -0.8163 -0.0615 -0.3530 11179TIP3 OH290110 11.273 1.694 2.191 0.0692 0.4525 0.2690 11179TIP3 H190111 11.270 1.744 2.272 -0.8333 1.1455 -0.1641 11179TIP3 H290112 11.205 1.734 2.136 -0.2497 -0.8519 -0.3275 11180TIP3 OH290113 4.904 6.247 9.298 0.0347 0.4874 0.3443 11180TIP3 H190114 4.983 6.202 9.267 -2.2714 -3.1656 -0.9651 11180TIP3 H290115 4.907 6.238 9.393 1.9487 1.9356 0.4576 11181TIP3 OH290116 11.584 3.904 11.703 -0.4715 0.0580 0.8881 11181TIP3 H190117 11.510 3.926 11.646 -0.5527 1.9636 1.6337 11181TIP3 H290118 11.660 3.905 11.645 -0.6352 1.3349 0.6589 11182TIP3 OH290119 0.902 0.537 9.520 0.0439 -0.2430 0.1358 11182TIP3 H190120 0.841 0.599 9.480 0.2363 0.1282 0.4206 11182TIP3 H290121 0.986 0.583 9.521 -0.0185 -0.1297 1.2443 11183TIP3 OH290122 10.180 9.743 10.663 -0.0360 -0.6412 0.9571 11183TIP3 H190123 10.109 9.741 10.727 -0.3276 2.4951 0.8671 11183TIP3 H290124 10.254 9.780 10.710 1.0489 -2.1443 0.5246 11184TIP3 OH290125 8.323 9.897 11.057 -0.1183 -0.6159 -0.2371 11184TIP3 H190126 8.251 9.941 11.101 0.6891 -0.8185 1.3517 11184TIP3 H290127 8.302 9.803 11.065 0.8383 -0.7408 1.2684 11185TIP3 OH290128 4.416 10.534 13.325 0.3634 -0.1104 -0.6509 11185TIP3 H190129 4.386 10.618 13.289 -0.8459 -0.4977 -0.6135 11185TIP3 H290130 4.399 10.471 13.256 1.0529 -0.3583 -0.5925 11186TIP3 OH290131 3.852 3.225 11.407 0.3508 -0.5905 -0.5144 11186TIP3 H190132 3.894 3.211 11.492 1.6428 0.2462 -0.9855 11186TIP3 H290133 3.865 3.142 11.360 0.4742 -0.7228 -0.2499 11187TIP3 OH290134 7.451 8.500 12.602 -0.2158 -0.2643 -0.2244 11187TIP3 H190135 7.429 8.576 12.656 0.1874 0.0759 -0.5367 11187TIP3 H290136 7.424 8.425 12.654 2.8657 -0.1253 1.7816 11188TIP3 OH290137 2.289 2.237 3.931 0.6651 0.4936 -0.3973 11188TIP3 H190138 2.217 2.271 3.984 0.3848 0.1077 -0.5304 11188TIP3 H290139 2.365 2.289 3.958 0.2192 1.3012 -0.6921 11189TIP3 OH290140 9.598 5.095 2.030 0.3907 0.0475 0.2597 11189TIP3 H190141 9.635 5.007 2.038 0.2253 -0.0647 -0.1537 11189TIP3 H290142 9.562 5.098 1.941 -0.4216 0.2216 0.5873 11190TIP3 OH290143 9.950 5.455 0.102 0.1930 0.3774 -0.2324 11190TIP3 H190144 10.008 5.529 0.123 -0.8095 1.0780 0.1681 11190TIP3 H290145 9.979 5.384 0.159 0.4144 0.8385 0.2343 11191TIP3 OH290146 10.980 7.426 2.930 -0.0315 -0.1064 0.2038 11191TIP3 H190147 10.949 7.433 2.840 -3.5274 1.2076 1.3606 11191TIP3 H290148 11.075 7.414 2.921 -0.3381 -1.1052 -3.6213 11192TIP3 OH290149 1.809 1.562 10.005 -0.1162 -0.7011 -0.1234 11192TIP3 H190150 1.717 1.545 10.021 -0.5828 1.6359 0.1426 11192TIP3 H290151 1.827 1.642 10.055 1.8426 -0.6560 -0.8149 11193TIP3 OH290152 8.763 0.892 13.427 0.2511 -0.2156 0.1470 11193TIP3 H190153 8.690 0.942 13.389 0.6787 0.7251 0.5344 11193TIP3 H290154 8.792 0.945 13.501 0.8135 -0.9838 0.4866 11194TIP3 OH290155 11.192 0.087 0.391 -0.8419 -0.1780 0.5414 11194TIP3 H190156 11.189 0.144 0.314 1.8669 -1.4387 -0.6380 11194TIP3 H290157 11.131 0.015 0.370 -2.3621 0.9418 0.9469 11195TIP3 OH290158 6.528 7.807 10.230 0.0169 -0.2764 -0.0111 11195TIP3 H190159 6.556 7.841 10.316 -0.2085 -0.6034 0.1938 11195TIP3 H290160 6.610 7.794 10.182 0.1839 -0.6337 0.3606 11196TIP3 OH290161 0.177 9.970 1.301 -0.5326 0.5498 0.2582 11196TIP3 H190162 0.213 10.029 1.368 3.1780 -0.6249 -0.4636 11196TIP3 H290163 0.218 9.999 1.219 0.8988 -2.4541 -0.2284 11197TIP3 OH290164 4.662 6.680 11.258 0.3524 -0.2870 -0.4345 11197TIP3 H190165 4.597 6.710 11.322 0.1082 -0.4453 -0.6051 11197TIP3 H290166 4.676 6.588 11.279 -0.6251 -0.6660 -1.3474 11198TIP3 OH290167 2.951 2.573 10.608 -0.1080 0.0743 0.3785 11198TIP3 H190168 3.003 2.502 10.570 0.3660 0.6681 -0.1160 11198TIP3 H290169 2.981 2.651 10.562 -0.9805 0.5277 0.5520 11199TIP3 OH290170 1.008 4.622 8.553 0.3137 0.3632 0.0524 11199TIP3 H190171 0.963 4.555 8.502 -0.2141 1.9354 -1.6414 11199TIP3 H290172 1.087 4.578 8.585 0.9658 -0.5893 -2.5733 11200TIP3 OH290173 5.181 3.689 11.469 -0.2755 -0.4357 0.1984 11200TIP3 H190174 5.097 3.651 11.443 -0.2222 -0.3034 -0.1689 11200TIP3 H290175 5.199 3.756 11.403 0.7687 -1.3873 -0.5272 11201TIP3 OH290176 3.460 3.347 0.331 0.3430 0.2435 0.2450 11201TIP3 H190177 3.487 3.427 0.376 -0.1216 0.5707 -0.0544 11201TIP3 H290178 3.400 3.304 0.392 0.5301 0.1635 0.3725 11202TIP3 OH290179 0.473 4.577 9.863 0.7442 0.7868 -0.2502 11202TIP3 H190180 0.463 4.484 9.885 1.6133 0.6397 -0.4553 11202TIP3 H290181 0.427 4.587 9.780 2.8678 -0.0563 -1.6060 11203TIP3 OH290182 8.900 7.835 0.539 -0.1563 0.1123 -0.4502 11203TIP3 H190183 8.878 7.887 0.617 -1.0041 0.1744 -0.7338 11203TIP3 H290184 8.970 7.885 0.496 -1.3240 1.3026 -1.0072 11204TIP3 OH290185 2.695 6.064 3.707 -0.3604 -0.0557 -0.3142 11204TIP3 H190186 2.662 5.990 3.656 0.8837 -1.5218 0.9151 11204TIP3 H290187 2.790 6.063 3.692 -0.3798 1.7695 -0.8336 11205TIP3 OH290188 10.706 10.344 8.695 -0.2870 -0.1697 -0.5515 11205TIP3 H190189 10.798 10.328 8.678 -0.2819 -0.2283 -0.4649 11205TIP3 H290190 10.665 10.344 8.608 -0.2944 -0.6731 -0.5507 11206TIP3 OH290191 9.311 6.354 0.993 0.0036 -0.2276 0.4905 11206TIP3 H190192 9.280 6.287 1.054 -2.3367 0.4142 0.0990 11206TIP3 H290193 9.308 6.312 0.907 0.0148 -0.0955 0.4251 11207TIP3 OH290194 7.775 0.850 2.482 0.4911 -0.2143 0.2605 11207TIP3 H190195 7.858 0.884 2.517 0.9508 0.8220 -1.7008 11207TIP3 H290196 7.708 0.904 2.523 0.8813 -0.1174 0.7820 11208TIP3 OH290197 0.502 9.741 12.642 0.2207 -0.6794 0.2055 11208TIP3 H190198 0.457 9.802 12.700 0.0892 -1.9177 1.4694 11208TIP3 H290199 0.500 9.783 12.556 -0.5648 0.7078 0.8708 11209TIP3 OH290200 7.848 10.497 9.633 -0.0011 -0.0976 -0.1844 11209TIP3 H190201 7.853 10.403 9.618 0.7428 -0.0317 -0.4045 11209TIP3 H290202 7.903 10.535 9.564 -1.3273 0.5750 -0.9056 11210TIP3 OH290203 11.172 2.822 10.853 0.0111 0.5629 0.1919 11210TIP3 H190204 11.097 2.866 10.812 -0.6049 -0.6353 -0.0097 11210TIP3 H290205 11.151 2.821 10.947 -1.4959 -1.9619 -0.0742 11211TIP3 OH290206 3.735 3.528 0.369 0.1605 -0.5635 0.4413 11211TIP3 H190207 3.670 3.555 0.434 -0.4686 0.6483 -0.6328 11211TIP3 H290208 3.749 3.607 0.315 1.4311 -1.2276 -0.2490 11212TIP3 OH290209 0.114 9.342 10.010 0.0998 0.3244 0.9124 11212TIP3 H190210 0.126 9.251 10.037 -1.4448 0.0177 0.6745 11212TIP3 H290211 0.138 9.344 9.918 -0.6185 -0.0271 0.7139 11213TIP3 OH290212 1.720 5.917 10.760 0.4928 -0.1357 -0.3330 11213TIP3 H190213 1.783 5.920 10.832 0.8385 -1.5782 -0.5409 11213TIP3 H290214 1.774 5.910 10.681 0.0908 -0.5451 -0.5785 11214TIP3 OH290215 5.412 2.015 11.420 0.8235 -0.0677 -0.1654 11214TIP3 H190216 5.323 2.022 11.386 0.7090 1.8045 0.3980 11214TIP3 H290217 5.403 2.037 11.513 1.8560 -0.0554 -0.0592 11215TIP3 OH290218 11.433 7.583 3.318 -0.4147 0.1600 0.1563 11215TIP3 H190219 11.406 7.498 3.283 -1.4014 0.4018 0.3108 11215TIP3 H290220 11.515 7.565 3.363 -0.6664 -0.7363 0.2840 11216TIP3 OH290221 11.068 9.121 12.208 -0.5872 -0.1874 -0.8318 11216TIP3 H190222 11.089 9.160 12.123 -0.9216 -0.5088 -1.0656 11216TIP3 H290223 10.990 9.068 12.191 -0.0091 -1.1390 -0.5656 11217TIP3 OH290224 6.902 6.692 11.671 -0.4933 0.2055 -0.5474 11217TIP3 H190225 6.859 6.744 11.603 -0.0297 -0.8283 -1.6599 11217TIP3 H290226 6.944 6.620 11.624 2.8288 1.3422 0.3789 11218TIP3 OH290227 6.348 5.932 0.469 -0.9076 0.1148 0.0243 11218TIP3 H190228 6.330 5.838 0.476 0.2945 -0.0129 2.1759 11218TIP3 H290229 6.421 5.938 0.408 -0.7472 -0.3918 0.1605 11219TIP3 OH290230 5.998 8.458 13.101 0.1185 0.3326 -0.1382 11219TIP3 H190231 5.916 8.411 13.115 0.4759 -0.5472 -0.8629 11219TIP3 H290232 5.980 8.517 13.028 -0.1959 0.9922 0.4657 11220TIP3 OH290233 5.454 8.497 10.182 0.0860 -0.4414 0.5761 11220TIP3 H190234 5.478 8.577 10.137 -1.1169 -0.8762 -0.9239 11220TIP3 H290235 5.365 8.514 10.215 0.7527 -0.3080 2.4220 11221TIP3 OH290236 6.447 0.060 12.054 -0.0006 -0.1693 0.7598 11221TIP3 H190237 6.472 -0.027 12.086 -1.3457 -0.7132 0.3783 11221TIP3 H290238 6.450 0.116 12.132 -1.1430 -1.0164 1.4411 11222TIP3 OH290239 1.372 5.463 11.145 0.1097 -0.2527 0.1940 11222TIP3 H190240 1.388 5.510 11.226 5.0151 -0.2032 -0.5273 11222TIP3 H290241 1.440 5.396 11.141 -0.9149 -1.3121 -3.1557 11223TIP3 OH290242 4.397 0.770 0.580 -0.2700 0.1189 0.4408 11223TIP3 H190243 4.472 0.719 0.548 -1.2403 -1.6399 0.8100 11223TIP3 H290244 4.383 0.738 0.669 -1.8907 -0.1496 0.1252 11224TIP3 OH290245 0.360 2.813 0.857 0.1903 -0.8037 0.5487 11224TIP3 H190246 0.308 2.876 0.906 -1.0447 -0.9949 -0.4557 11224TIP3 H290247 0.358 2.846 0.767 -0.0867 -2.0172 0.0988 11225TIP3 OH290248 10.033 6.130 0.121 0.6531 0.0778 -0.8444 11225TIP3 H190249 9.996 6.043 0.134 0.0535 0.6006 1.5196 11225TIP3 H290250 10.128 6.118 0.131 0.4698 -0.1279 0.8732 11226TIP3 OH290251 6.513 11.023 3.093 -0.0528 -0.3313 -0.9878 11226TIP3 H190252 6.583 11.044 3.155 -0.9518 -1.1241 0.3609 11226TIP3 H290253 6.551 10.957 3.035 0.7639 0.3179 -1.1983 11227TIP3 OH290254 9.443 1.835 9.568 0.7593 -0.0905 0.7684 11227TIP3 H190255 9.368 1.881 9.605 1.2734 0.9622 0.5477 11227TIP3 H290256 9.434 1.745 9.600 -1.5022 -0.4339 -0.5840 11228TIP3 OH290257 6.284 3.747 11.328 0.6135 -0.1975 0.7187 11228TIP3 H190258 6.259 3.799 11.405 1.1618 -0.3514 1.0050 11228TIP3 H290259 6.229 3.781 11.257 -0.4935 -0.6069 1.3549 11229TIP3 OH290260 5.177 1.242 13.205 0.5391 -0.0641 -0.2827 11229TIP3 H190261 5.148 1.197 13.125 0.4834 -1.5774 0.5402 11229TIP3 H290262 5.259 1.198 13.228 -1.2492 -2.3315 2.4919 11230TIP3 OH290263 6.067 4.874 10.425 0.3494 0.2422 -0.1425 11230TIP3 H190264 6.124 4.854 10.350 0.2369 -2.3477 0.3800 11230TIP3 H290265 6.116 4.842 10.501 -1.6636 -2.0198 0.3305 11231TIP3 OH290266 10.702 9.727 12.908 0.2874 -0.2268 0.1757 11231TIP3 H190267 10.700 9.708 13.002 -0.1602 -0.5676 0.0947 11231TIP3 H290268 10.788 9.766 12.894 0.2579 0.0637 0.7756 11232TIP3 OH290269 2.240 7.873 10.635 0.2549 0.6000 0.0735 11232TIP3 H190270 2.234 7.795 10.689 -0.0409 2.0651 2.2983 11232TIP3 H290271 2.150 7.891 10.609 0.1894 0.7301 0.3851 11233TIP3 OH290272 3.156 5.775 10.555 0.1768 0.3498 0.1722 11233TIP3 H190273 3.091 5.841 10.577 -0.2079 -0.3291 1.1410 11233TIP3 H290274 3.215 5.773 10.630 -0.0231 -0.6406 0.3231 11234TIP3 OH290275 2.435 0.396 13.107 0.0576 -0.1322 -0.0479 11234TIP3 H190276 2.441 0.347 13.025 2.9349 -1.6648 0.9350 11234TIP3 H290277 2.524 0.424 13.125 -0.5808 0.6623 2.2772 11235TIP3 OH290278 9.862 10.438 8.926 0.4837 -0.2036 0.3151 11235TIP3 H190279 9.832 10.521 8.962 0.1912 0.0402 -0.4647 11235TIP3 H290280 9.943 10.461 8.880 -0.0789 -0.1664 -0.6806 11236TIP3 OH290281 5.343 8.770 13.200 -0.5203 -0.4981 0.0506 11236TIP3 H190282 5.363 8.809 13.285 1.2105 -2.6754 0.7157 11236TIP3 H290283 5.335 8.846 13.141 -1.2901 1.0315 2.0064 11237TIP3 OH290284 3.295 10.924 10.741 -0.2689 0.0790 0.1339 11237TIP3 H190285 3.366 10.952 10.684 0.1394 -1.2844 -0.0560 11237TIP3 H290286 3.265 11.004 10.783 0.0321 0.9746 -1.3009 11238TIP3 OH290287 3.001 3.627 2.959 -0.3092 -0.0043 -0.6495 11238TIP3 H190288 2.914 3.616 2.921 -0.1916 -0.0733 -0.9031 11238TIP3 H290289 3.015 3.722 2.960 -1.2484 0.1658 1.3693 11239TIP3 OH290290 0.814 1.079 0.115 0.5456 0.4320 0.1520 11239TIP3 H190291 0.739 1.127 0.151 1.7374 2.1581 0.4447 11239TIP3 H290292 0.847 1.029 0.190 -0.1251 -0.1112 0.0950 11240TIP3 OH290293 4.197 7.122 0.967 -0.5428 -0.4644 0.2344 11240TIP3 H190294 4.207 7.177 1.045 -3.8620 0.7868 -0.0352 11240TIP3 H290295 4.120 7.068 0.986 0.0394 -1.8996 -1.2484 11241TIP3 OH290296 9.066 4.576 3.395 -0.0838 -0.0390 -0.3071 11241TIP3 H190297 9.018 4.570 3.313 0.0990 0.6113 -0.4615 11241TIP3 H290298 8.999 4.569 3.463 -0.0195 -3.7908 -0.3802 11242TIP3 OH290299 2.745 7.518 11.192 0.5862 -0.1823 -0.1354 11242TIP3 H190300 2.697 7.466 11.257 -0.1747 -0.7351 -1.1123 11242TIP3 H290301 2.743 7.607 11.226 2.9744 -0.8909 2.2233 11243TIP3 OH290302 10.031 5.927 1.363 -0.2592 -0.4404 -0.0062 11243TIP3 H190303 9.944 5.920 1.402 -0.1823 1.9812 0.7647 11243TIP3 H290304 10.092 5.910 1.435 -0.0375 -2.1971 -0.5583 11244TIP3 OH290305 4.868 6.778 8.642 -0.5363 0.1870 -0.2813 11244TIP3 H190306 4.798 6.825 8.596 0.2907 -1.6785 -3.7913 11244TIP3 H290307 4.949 6.815 8.608 0.2079 0.3674 1.5752 11245TIP3 OH290308 9.810 3.643 11.102 -0.2834 0.0125 0.0349 11245TIP3 H190309 9.899 3.611 11.091 -0.0633 1.0139 -1.4845 11245TIP3 H290310 9.772 3.589 11.171 1.1125 -1.2281 -0.1421 11246TIP3 OH290311 3.061 4.212 10.284 0.0462 -0.0475 -0.0196 11246TIP3 H190312 3.037 4.120 10.274 1.3344 -0.2614 -1.7840 11246TIP3 H290313 3.144 4.210 10.331 -0.0624 0.2368 0.1881 11247TIP3 OH290314 10.500 0.556 1.888 -0.0160 0.0178 -0.1542 11247TIP3 H190315 10.493 0.621 1.817 1.0240 0.3494 0.0195 11247TIP3 H290316 10.422 0.502 1.879 -0.6869 1.0163 -0.5903 11248TIP3 OH290317 10.597 10.982 9.204 -0.2985 0.0144 -0.0587 11248TIP3 H190318 10.506 10.968 9.229 0.1677 -1.7870 0.7919 11248TIP3 H290319 10.639 10.896 9.215 1.7370 1.0121 0.5976 11249TIP3 OH290320 6.018 5.673 9.310 -0.0784 -0.4309 -0.2104 11249TIP3 H190321 6.101 5.675 9.358 -0.8485 -0.5616 1.1737 11249TIP3 H290322 6.013 5.759 9.269 0.5952 -0.3046 -0.0461 11250TIP3 OH290323 5.738 10.539 11.697 0.2378 0.4488 0.5101 11250TIP3 H190324 5.809 10.553 11.760 0.2360 0.7149 0.4558 11250TIP3 H290325 5.758 10.455 11.657 -0.3013 -0.2067 1.5726 11251TIP3 OH290326 1.201 3.129 8.577 0.0612 -0.5303 -0.0886 11251TIP3 H190327 1.159 3.187 8.514 0.3100 -1.8980 -1.5857 11251TIP3 H290328 1.150 3.140 8.658 -0.9542 0.4579 -0.8319 11252TIP3 OH290329 8.964 8.274 0.217 0.5809 -0.4810 0.0275 11252TIP3 H190330 8.916 8.288 0.135 -0.3853 -2.5801 0.1627 11252TIP3 H290331 9.051 8.246 0.190 1.0139 1.0374 -0.2353 11253TIP3 OH290332 3.557 10.627 12.646 -0.3166 0.2818 0.2083 11253TIP3 H190333 3.480 10.574 12.623 -1.4758 1.6038 0.9189 11253TIP3 H290334 3.613 10.623 12.569 -0.9980 -0.8691 -0.2541 11254TIP3 OH290335 9.935 1.479 9.032 -0.2348 -0.0291 0.0693 11254TIP3 H190336 9.857 1.520 9.069 -0.3906 0.3415 -0.6668 11254TIP3 H290337 10.007 1.508 9.089 -0.6690 -0.6380 0.9491 11255TIP3 OH290338 11.371 5.024 1.428 -0.1543 -0.6267 -0.0640 11255TIP3 H190339 11.426 4.989 1.498 1.8263 0.6198 -0.9038 11255TIP3 H290340 11.307 5.080 1.472 1.7421 1.0225 0.7692 11256TIP3 OH290341 6.158 3.110 0.063 -0.3743 0.2297 0.9146 11256TIP3 H190342 6.207 3.058 0.126 -0.1255 -1.0478 -0.2585 11256TIP3 H290343 6.224 3.149 0.006 -0.5940 1.2926 1.3709 11257TIP3 OH290344 10.522 0.756 11.552 0.2212 -0.0034 0.1697 11257TIP3 H190345 10.448 0.701 11.577 1.3219 -1.1600 0.9976 11257TIP3 H290346 10.562 0.711 11.478 1.8149 -0.9922 1.5818 11258TIP3 OH290347 11.134 10.741 11.775 -0.2331 -0.4957 0.4925 11258TIP3 H190348 11.089 10.703 11.851 -1.3617 -1.0122 -0.3941 11258TIP3 H290349 11.068 10.796 11.734 0.7198 0.6853 0.5051 11259TIP3 OH290350 10.506 6.316 11.023 -0.2055 0.4850 -0.1318 11259TIP3 H190351 10.527 6.257 10.950 1.6254 1.2574 -0.2765 11259TIP3 H290352 10.543 6.400 10.998 1.7446 0.4517 2.2732 11260TIP3 OH290353 2.173 5.202 0.752 -0.0735 0.0647 0.2709 11260TIP3 H190354 2.156 5.182 0.660 1.9181 1.8461 -0.5836 11260TIP3 H290355 2.207 5.120 0.789 0.7260 -0.2426 -1.0688 11261TIP3 OH290356 9.542 0.756 9.168 0.6893 0.1627 -0.1094 11261TIP3 H190357 9.484 0.680 9.174 4.0306 -2.6647 -0.0402 11261TIP3 H290358 9.545 0.790 9.257 0.8253 -1.0918 0.3934 11262TIP3 OH290359 4.882 0.799 11.991 0.0544 -0.3028 0.6713 11262TIP3 H190360 4.874 0.712 11.952 -1.0233 -0.0180 0.2140 11262TIP3 H290361 4.973 0.824 11.974 -0.3657 -0.1790 -1.7514 11263TIP3 OH290362 7.317 8.589 8.707 -0.6276 0.9073 -0.0611 11263TIP3 H190363 7.390 8.558 8.759 -0.0979 1.6683 -0.3354 11263TIP3 H290364 7.240 8.570 8.760 -0.2651 -0.1288 0.1178 11264TIP3 OH290365 4.975 8.321 12.430 0.0589 1.4328 0.3028 11264TIP3 H190366 5.031 8.268 12.374 0.4224 1.0675 1.0029 11264TIP3 H290367 4.937 8.386 12.371 0.7125 1.2776 -0.2972 11265TIP3 OH290368 6.908 0.630 9.502 0.6699 0.1921 0.0468 11265TIP3 H190369 6.936 0.541 9.522 -3.1558 -0.8978 1.5049 11265TIP3 H290370 6.966 0.686 9.554 1.7307 -1.5786 0.8669 11266TIP3 OH290371 10.880 8.561 8.948 0.4218 0.2576 -0.2870 11266TIP3 H190372 10.910 8.482 8.904 -0.4620 -1.2117 1.5808 11266TIP3 H290373 10.957 8.591 8.997 0.1735 -0.7979 0.7941 11267TIP3 OH290374 7.301 11.024 11.841 0.2456 -0.1329 0.7150 11267TIP3 H190375 7.394 11.004 11.857 1.0042 1.4962 -1.2714 11267TIP3 H290376 7.257 10.997 11.922 2.3117 -1.7167 1.4052 11268TIP3 OH290377 1.280 10.804 13.001 -1.1885 0.7359 0.0366 11268TIP3 H190378 1.247 10.894 13.001 -2.0523 0.4454 0.9238 11268TIP3 H290379 1.331 10.797 13.082 -0.4003 0.6658 -0.4558 11269TIP3 OH290380 1.413 6.712 0.752 0.1677 -0.0083 -0.5028 11269TIP3 H190381 1.465 6.730 0.674 -0.3187 -0.6035 -0.9694 11269TIP3 H290382 1.329 6.753 0.736 0.5344 1.1244 0.3397 11270TIP3 OH290383 5.729 2.587 12.434 -0.3080 0.2293 -0.0993 11270TIP3 H190384 5.750 2.621 12.521 -2.3781 0.0112 0.5336 11270TIP3 H290385 5.703 2.664 12.384 -0.6489 0.1534 -0.0389 11271TIP3 OH290386 8.055 9.187 13.102 -0.1309 0.1625 -0.6430 11271TIP3 H190387 8.093 9.230 13.025 -0.0647 0.2920 -0.5397 11271TIP3 H290388 8.106 9.108 13.114 -0.4462 -0.0995 -1.0169 11272TIP3 OH290389 9.522 3.828 13.406 -0.5879 0.5884 -0.6229 11272TIP3 H190390 9.547 3.833 13.498 -0.6292 -1.2692 -0.4754 11272TIP3 H290391 9.430 3.854 13.404 -1.5984 -2.4362 0.4338 11273TIP3 OH290392 1.348 5.925 11.721 0.1561 -0.0104 0.3506 11273TIP3 H190393 1.262 5.894 11.752 0.7124 -0.5146 1.4545 11273TIP3 H290394 1.370 5.867 11.648 0.0258 -0.5572 0.7429 11274TIP3 OH290395 7.594 7.140 10.466 -0.0310 0.3428 -0.5299 11274TIP3 H190396 7.560 7.150 10.555 1.1484 1.6846 -0.1798 11274TIP3 H290397 7.522 7.167 10.409 -0.3589 0.7846 0.0794 11275TIP3 OH290398 4.726 9.450 11.243 0.2842 0.5904 -0.0210 11275TIP3 H190399 4.764 9.497 11.317 1.1587 1.1727 -0.8090 11275TIP3 H290400 4.800 9.435 11.184 0.1020 -1.9890 0.2679 11276TIP3 OH290401 0.833 5.532 5.097 0.0418 -0.1228 -0.1352 11276TIP3 H190402 0.807 5.623 5.083 0.5471 0.0272 -0.1071 11276TIP3 H290403 0.750 5.485 5.107 -0.2181 0.3562 0.0048 11277TIP3 OH290404 3.404 4.647 10.505 0.4976 -0.0954 0.5457 11277TIP3 H190405 3.436 4.570 10.457 -0.9591 -0.4583 0.0970 11277TIP3 H290406 3.482 4.682 10.550 1.6562 -0.4657 -1.0861 11278TIP3 OH290407 1.387 2.082 10.406 0.0049 0.4122 -0.0864 11278TIP3 H190408 1.344 2.081 10.491 2.6712 0.7111 1.3881 11278TIP3 H290409 1.398 1.990 10.383 0.7070 0.2866 0.7107 11279TIP3 OH290410 3.408 1.762 10.199 -0.1673 -0.3771 -0.0757 11279TIP3 H190411 3.369 1.829 10.255 1.0817 -0.6261 1.1242 11279TIP3 H290412 3.494 1.796 10.177 0.1243 -1.1857 -0.2139 11280TIP3 OH290413 1.871 0.253 9.037 0.4360 -0.1338 0.4640 11280TIP3 H190414 1.958 0.274 9.070 0.2234 -1.0688 1.6859 11280TIP3 H290415 1.886 0.230 8.945 1.4851 -0.3196 0.6629 11281TIP3 OH290416 0.319 8.643 10.433 -0.1317 0.5479 0.0758 11281TIP3 H190417 0.390 8.652 10.497 0.5214 0.7014 -0.6470 11281TIP3 H290418 0.343 8.565 10.382 -1.5983 -0.6775 1.1775 11282TIP3 OH290419 11.208 6.175 13.159 0.1756 -0.4572 0.3216 11282TIP3 H190420 11.165 6.221 13.231 -0.6885 1.8635 -1.5019 11282TIP3 H290421 11.142 6.113 13.128 -0.2546 -0.0031 0.2950 11283TIP3 OH290422 11.232 0.060 3.652 -0.1072 0.1203 0.6573 11283TIP3 H190423 11.209 0.035 3.563 0.5025 0.9680 0.2450 11283TIP3 H290424 11.290 -0.010 3.683 -0.6339 -0.3737 0.5392 11284TIP3 OH290425 10.441 0.139 8.886 0.1605 0.0248 0.1161 11284TIP3 H190426 10.528 0.179 8.886 1.0688 -1.6857 -2.4041 11284TIP3 H290427 10.402 0.168 8.803 -0.4166 -1.6343 -0.2329 11285TIP3 OH290428 3.040 4.354 12.913 -0.2098 -0.2139 0.1285 11285TIP3 H190429 2.946 4.370 12.907 -0.2737 -0.4712 0.4123 11285TIP3 H290430 3.073 4.371 12.824 -0.3437 0.9776 0.2889 11286TIP3 OH290431 10.875 6.352 2.987 0.6681 0.1642 -0.0981 11286TIP3 H190432 10.878 6.398 3.071 0.4264 1.4914 -0.7828 11286TIP3 H290433 10.937 6.400 2.931 2.4981 -2.0274 -0.0813 11287TIP3 OH290434 6.493 6.142 10.269 0.3627 -0.3312 -0.1270 11287TIP3 H190435 6.505 6.205 10.340 -0.5168 -0.0348 -0.2279 11287TIP3 H290436 6.475 6.059 10.313 -0.4210 -0.0980 0.0082 11288TIP3 OH290437 10.423 5.145 0.651 -0.0642 -0.7433 0.1032 11288TIP3 H190438 10.507 5.136 0.696 0.1465 -0.7481 -0.2881 11288TIP3 H290439 10.415 5.066 0.598 0.6080 0.1357 -1.3701 11289TIP3 OH290440 3.996 4.892 9.893 -0.2370 0.6106 -0.1316 11289TIP3 H190441 4.068 4.868 9.952 0.8156 0.2332 -1.5293 11289TIP3 H290442 3.998 4.825 9.825 -0.4883 1.8365 -1.3826 11290TIP3 OH290443 3.377 8.764 2.035 -0.4584 0.3751 -0.2710 11290TIP3 H190444 3.362 8.857 2.053 0.4721 0.4576 0.1111 11290TIP3 H290445 3.457 8.743 2.083 0.0457 -0.3133 -1.3799 11291TIP3 OH290446 1.190 8.666 11.615 -0.1160 0.2254 0.2878 11291TIP3 H190447 1.155 8.755 11.614 -0.7086 -0.0014 0.4970 11291TIP3 H290448 1.176 8.633 11.526 -0.9663 -0.0604 0.5169 11292TIP3 OH290449 9.537 6.496 9.781 0.6727 0.8372 0.1773 11292TIP3 H190450 9.611 6.443 9.812 -0.9066 -0.3829 2.1228 11292TIP3 H290451 9.517 6.461 9.694 0.4686 -0.9827 0.9067 11293TIP3 OH290452 2.855 10.048 10.786 0.1119 0.4674 0.0429 11293TIP3 H190453 2.937 10.007 10.812 -0.2411 0.0899 0.5925 11293TIP3 H290454 2.790 10.011 10.846 -0.7489 -0.4458 -1.3800 11294TIP3 OH290455 10.646 8.298 12.756 -0.4946 0.0798 -0.3296 11294TIP3 H190456 10.640 8.228 12.691 -1.2839 -0.0155 -0.1729 11294TIP3 H290457 10.609 8.375 12.713 -0.9411 0.0383 -0.0309 11295TIP3 OH290458 9.453 0.704 10.007 -0.3819 0.1785 0.2305 11295TIP3 H190459 9.365 0.711 9.970 -1.1270 -2.0014 1.4164 11295TIP3 H290460 9.445 0.743 10.094 0.2358 1.2526 -0.1679 11296TIP3 OH290461 5.362 2.253 2.883 -0.0302 -1.0872 0.5280 11296TIP3 H190462 5.424 2.206 2.939 2.8673 0.0301 -1.5139 11296TIP3 H290463 5.364 2.205 2.800 -1.8214 -0.8688 0.3027 11297TIP3 OH290464 7.827 8.756 2.113 0.0034 0.0861 0.0729 11297TIP3 H190465 7.861 8.718 2.032 1.4991 1.7691 -0.1665 11297TIP3 H290466 7.837 8.686 2.178 2.1160 -0.2077 -0.4661 11298TIP3 OH290467 10.573 9.289 10.530 0.5710 0.5831 0.1218 11298TIP3 H190468 10.597 9.321 10.443 0.9770 0.0279 0.0262 11298TIP3 H290469 10.642 9.323 10.587 -0.2766 1.8691 0.4225 11299TIP3 OH290470 10.066 4.701 11.970 0.3350 0.2381 -0.1852 11299TIP3 H190471 9.989 4.696 11.915 -0.1083 1.0732 0.3312 11299TIP3 H290472 10.135 4.734 11.913 0.5033 -1.1759 -0.8254 11300TIP3 OH290473 0.423 8.257 13.294 0.3489 -0.2040 0.0315 11300TIP3 H190474 0.395 8.320 13.362 3.1704 0.5409 0.6144 11300TIP3 H290475 0.499 8.299 13.253 2.8983 -3.5029 0.9875 11301TIP3 OH290476 4.879 3.505 13.484 -0.1532 -0.1767 0.2313 11301TIP3 H190477 4.839 3.475 13.402 -1.4366 -0.1493 0.8309 11301TIP3 H290478 4.937 3.433 13.509 -0.7592 -0.7681 -0.0205 11302TIP3 OH290479 0.577 8.830 10.843 0.3496 0.1473 0.1099 11302TIP3 H190480 0.625 8.893 10.789 -0.0229 -0.6721 -1.2207 11302TIP3 H290481 0.624 8.829 10.926 1.1615 1.1760 -0.3173 11303TIP3 OH290482 3.332 7.055 10.128 0.5763 -0.2693 -0.0775 11303TIP3 H190483 3.393 7.128 10.118 1.5869 -0.8922 1.2491 11303TIP3 H290484 3.283 7.053 10.046 2.4795 0.1368 -1.2752 11304TIP3 OH290485 6.551 11.553 11.451 -0.1397 -0.9288 -0.4800 11304TIP3 H190486 6.590 11.625 11.402 1.5267 -2.0287 -0.8370 11304TIP3 H290487 6.459 11.551 11.423 -0.5401 1.7292 0.3896 11305TIP3 OH290488 10.845 6.005 4.435 0.2246 0.2535 0.4722 11305TIP3 H190489 10.755 6.039 4.440 -0.0131 -0.3019 0.0353 11305TIP3 H290490 10.843 5.942 4.363 1.0744 0.5680 0.1551 11306TIP3 OH290491 2.771 4.648 8.857 0.4211 -0.2974 -0.1175 11306TIP3 H190492 2.802 4.609 8.775 -0.7744 -0.2926 -0.5983 11306TIP3 H290493 2.727 4.576 8.902 0.0792 -0.0263 -0.0166 11307TIP3 OH290494 6.717 7.845 12.842 -0.4532 0.5149 0.3132 11307TIP3 H190495 6.798 7.822 12.795 -0.1389 1.4728 0.3701 11307TIP3 H290496 6.727 7.938 12.863 -1.3801 0.5309 0.7157 11308TIP3 OH290497 10.934 7.938 4.039 -0.0700 -0.2888 0.0843 11308TIP3 H190498 10.931 8.028 4.073 -0.4758 0.2140 -1.2303 11308TIP3 H290499 10.857 7.896 4.075 -0.4960 0.2375 -0.1994 11309TIP3 OH290500 8.354 9.806 8.816 -1.1580 0.3633 -0.0062 11309TIP3 H190501 8.317 9.722 8.789 1.6316 -0.9173 -0.1765 11309TIP3 H290502 8.291 9.871 8.785 -2.0276 -1.4924 -2.4564 11310TIP3 OH290503 3.190 5.349 0.283 -0.1684 -0.6436 0.2068 11310TIP3 H190504 3.199 5.326 0.191 -0.1250 0.9460 -0.2004 11310TIP3 H290505 3.151 5.271 0.323 0.2613 -1.5348 -1.0413 11311TIP3 OH290506 1.758 9.642 10.262 0.2954 0.2527 0.1382 11311TIP3 H190507 1.674 9.618 10.303 1.1789 -1.3176 1.1362 11311TIP3 H290508 1.735 9.663 10.172 -1.6733 3.3297 1.2069 11312TIP3 OH290509 11.544 5.086 0.217 0.4008 0.3717 0.4748 11312TIP3 H190510 11.589 5.085 0.301 1.3344 0.3821 -0.0121 11312TIP3 H290511 11.599 5.033 0.159 0.3984 1.3312 -0.4436 11313TIP3 OH290512 9.737 5.399 11.202 -0.7295 -0.2548 0.2350 11313TIP3 H190513 9.664 5.379 11.260 -0.7982 0.4290 0.3997 11313TIP3 H290514 9.815 5.383 11.255 -0.7188 -1.9187 -0.2435 11314TIP3 OH290515 4.994 10.413 11.711 0.1371 -0.3157 0.1792 11314TIP3 H190516 5.075 10.363 11.719 -0.6092 -1.7561 -0.9881 11314TIP3 H290517 4.959 10.389 11.626 -2.2889 -0.8723 1.2697 11315TIP3 OH290518 8.221 2.217 2.385 -0.1111 0.1817 0.3377 11315TIP3 H190519 8.146 2.164 2.357 -0.2075 1.1157 -1.3496 11315TIP3 H290520 8.279 2.156 2.430 -1.0876 -0.9408 0.1169 11316TIP3 OH290521 5.829 9.535 9.267 0.2519 0.0456 0.0523 11316TIP3 H190522 5.872 9.591 9.202 -0.6562 -1.0621 -1.5741 11316TIP3 H290523 5.740 9.571 9.273 0.5762 0.6760 1.3800 11317TIP3 OH290524 7.885 7.091 11.132 0.1243 -0.4136 -0.0048 11317TIP3 H190525 7.848 7.019 11.183 -0.4206 -0.6325 -0.6934 11317TIP3 H290526 7.832 7.093 11.052 -0.2703 1.1560 0.2719 11318TIP3 OH290527 0.020 5.155 0.596 0.2075 0.1752 0.4491 11318TIP3 H190528 0.073 5.136 0.518 -0.3178 0.8577 -0.0836 11318TIP3 H290529 -0.014 5.243 0.581 -1.3521 -0.3760 0.6359 11319TIP3 OH290530 8.656 2.970 10.487 -0.4807 0.4005 -0.0500 11319TIP3 H190531 8.626 3.058 10.509 -1.2040 0.2974 -0.5785 11319TIP3 H290532 8.645 2.964 10.392 -0.5460 -0.2953 -0.0038 11320TIP3 OH290533 9.837 6.281 12.035 0.3263 0.1484 0.2821 11320TIP3 H190534 9.854 6.331 12.115 -0.6982 -2.0537 1.9903 11320TIP3 H290535 9.741 6.277 12.029 0.3670 -1.4980 0.1982 11321TIP3 OH290536 11.395 0.697 1.746 0.1024 -0.3812 -0.1949 11321TIP3 H190537 11.305 0.729 1.747 -0.5377 -2.0683 -0.6598 11321TIP3 H290538 11.444 0.765 1.700 -0.7235 1.0381 0.9401 11322TIP3 OH290539 6.490 1.770 11.449 -0.2451 0.2713 0.3230 11322TIP3 H190540 6.452 1.706 11.389 -0.2651 -0.1085 0.7376 11322TIP3 H290541 6.493 1.725 11.533 -1.3540 1.2256 0.8811 11323TIP3 OH290542 7.846 2.973 0.590 -0.1882 -0.8581 -0.8702 11323TIP3 H190543 7.876 3.012 0.508 -0.7598 -0.2240 -0.7806 11323TIP3 H290544 7.863 2.879 0.579 -0.3286 -0.7912 -1.7428 11324TIP3 OH290545 4.703 3.294 4.342 -0.4292 -0.4087 -0.4659 11324TIP3 H190546 4.615 3.267 4.368 -0.0411 -0.1512 1.2524 11324TIP3 H290547 4.691 3.345 4.262 -2.0173 0.8333 0.5101 11325TIP3 OH290548 3.572 7.045 10.778 0.2208 0.7846 -0.5875 11325TIP3 H190549 3.619 7.009 10.854 -1.8408 -1.5201 -0.2459 11325TIP3 H290550 3.558 7.137 10.800 -0.8941 0.0626 2.2500 11326TIP3 OH290551 8.733 3.986 9.525 0.0906 -0.7200 -0.3020 11326TIP3 H190552 8.808 4.023 9.571 -1.2426 0.6906 0.8571 11326TIP3 H290553 8.681 3.944 9.594 -1.1022 -0.0225 -0.7350 11327TIP3 OH290554 7.821 6.961 11.435 0.1005 -0.5476 0.6261 11327TIP3 H190555 7.785 6.974 11.523 1.4616 -0.4293 1.1967 11327TIP3 H290556 7.745 6.938 11.381 -0.7456 -0.7429 1.8507 11328TIP3 OH290557 11.362 11.051 9.528 0.2536 -0.1045 0.1279 11328TIP3 H190558 11.313 11.097 9.460 0.4218 -0.6142 -0.3436 11328TIP3 H290559 11.442 11.102 9.540 0.1619 0.0601 0.0380 11329TIP3 OH290560 8.803 4.739 10.080 -0.3574 -0.5400 -0.4286 11329TIP3 H190561 8.890 4.766 10.051 -0.2761 0.8076 0.9179 11329TIP3 H290562 8.790 4.785 10.163 -2.4670 -0.4707 -0.7328 11330TIP3 OH290563 4.630 1.496 0.345 0.1457 0.5275 0.0308 11330TIP3 H190564 4.589 1.410 0.349 1.0368 0.0471 -0.8007 11330TIP3 H290565 4.562 1.553 0.309 -0.5881 0.2736 0.9808 11331TIP3 OH290566 10.489 1.971 12.139 0.4684 0.2860 -0.0582 11331TIP3 H190567 10.397 1.989 12.121 0.7319 2.9347 0.7766 11331TIP3 H290568 10.488 1.928 12.225 -0.0178 -0.4939 -0.4450 11332TIP3 OH290569 6.840 7.883 9.312 -0.0764 0.1965 -0.4943 11332TIP3 H190570 6.789 7.814 9.268 -1.1457 0.9528 -0.4804 11332TIP3 H290571 6.774 7.940 9.351 0.8309 0.3285 0.8990 11333TIP3 OH290572 1.992 10.071 12.760 -0.2789 0.2560 -0.1104 11333TIP3 H190573 2.060 10.090 12.694 -0.0531 -0.7841 -0.1943 11333TIP3 H290574 1.932 10.145 12.753 0.6554 1.0308 -0.2815 11334TIP3 OH290575 0.414 10.911 0.237 0.2583 -0.0787 -0.1020 11334TIP3 H190576 0.436 10.990 0.187 0.0172 -0.0443 -0.1566 11334TIP3 H290577 0.324 10.890 0.209 0.5820 -0.7899 -0.6429 11335TIP3 OH290578 10.955 6.688 11.693 0.1911 0.2222 0.1807 11335TIP3 H190579 10.915 6.644 11.618 -0.1274 -1.0536 1.0578 11335TIP3 H290580 10.881 6.730 11.738 -0.0511 -1.2081 1.1904 11336TIP3 OH290581 2.222 1.193 12.843 -0.0970 0.1163 -0.1178 11336TIP3 H190582 2.232 1.271 12.897 0.4782 -0.3900 0.5179 11336TIP3 H290583 2.177 1.130 12.899 -0.6744 0.0183 -0.6700 11337TIP3 OH290584 1.977 3.366 11.379 -0.1259 0.2122 -0.0169 11337TIP3 H190585 2.024 3.303 11.433 0.7030 1.0320 0.2489 11337TIP3 H290586 1.889 3.369 11.417 0.3753 0.6028 1.1829 11338TIP3 OH290587 3.469 11.248 12.317 -0.0812 -1.0181 0.4233 11338TIP3 H190588 3.427 11.266 12.233 -0.0984 -0.2308 0.5891 11338TIP3 H290589 3.397 11.223 12.375 -0.1624 -0.9014 0.3741 11339TIP3 OH290590 10.105 6.503 12.197 0.5659 -0.4836 0.9454 11339TIP3 H190591 10.088 6.532 12.108 0.0626 -0.7242 0.9602 11339TIP3 H290592 10.151 6.420 12.187 1.5580 0.0569 0.9073 11340TIP3 OH290593 3.101 8.610 3.579 -0.2230 0.3497 -0.1313 11340TIP3 H190594 3.111 8.705 3.580 3.5083 0.0786 0.0497 11340TIP3 H290595 3.113 8.586 3.487 -0.3453 -0.0014 -0.0578 11341TIP3 OH290596 9.702 0.998 12.061 0.6735 0.3794 -0.1853 11341TIP3 H190597 9.709 1.084 12.019 0.6443 0.0210 -0.9394 11341TIP3 H290598 9.745 0.938 11.999 -2.0220 -0.6536 -1.1756 11342TIP3 OH290599 6.128 11.529 11.380 0.8995 -0.3673 -0.5645 11342TIP3 H190600 6.210 11.499 11.420 1.2224 3.0355 1.8144 11342TIP3 H290601 6.059 11.482 11.426 1.4310 -0.7128 -0.1141 11343TIP3 OH290602 5.856 1.974 3.071 -0.7712 -0.0012 0.5556 11343TIP3 H190603 5.938 1.943 3.032 -1.2192 0.5880 -0.9017 11343TIP3 H290604 5.884 2.020 3.150 0.5542 2.0949 -1.0299 11344TIP3 OH290605 6.759 6.944 10.539 0.3164 -0.0038 -0.4626 11344TIP3 H190606 6.786 6.881 10.605 -3.3715 -0.3156 0.9993 11344TIP3 H290607 6.824 6.936 10.469 2.4519 -2.1396 1.5944 11345TIP3 OH290608 4.934 3.064 9.148 -0.3212 -0.1364 0.4234 11345TIP3 H190609 4.896 2.981 9.122 -1.2859 0.0568 1.1695 11345TIP3 H290610 4.953 3.054 9.241 -0.2562 0.4026 0.4716 11346TIP3 OH290611 4.330 8.082 12.380 0.1035 0.0259 0.0511 11346TIP3 H190612 4.405 8.022 12.372 1.2327 1.1737 1.3829 11346TIP3 H290613 4.269 8.036 12.437 0.3140 -0.4510 -0.0998 11347TIP3 OH290614 4.968 8.320 11.619 0.0600 -0.0462 0.3348 11347TIP3 H190615 5.001 8.399 11.576 -0.5049 -0.0103 -0.0393 11347TIP3 H290616 4.876 8.315 11.594 0.2928 -1.2973 -0.3620 11348TIP3 OH290617 9.191 3.305 2.669 -0.7746 -0.1657 0.7221 11348TIP3 H190618 9.222 3.288 2.580 0.5301 0.4805 1.0274 11348TIP3 H290619 9.099 3.280 2.667 -0.3230 -1.9480 -0.3079 11349TIP3 OH290620 10.929 5.612 12.331 -0.3085 0.3863 0.8857 11349TIP3 H190621 10.890 5.540 12.380 2.7494 -1.0840 1.4001 11349TIP3 H290622 10.996 5.647 12.390 -0.1442 2.1156 -0.2560 11350TIP3 OH290623 0.254 7.516 12.274 -0.5968 -0.2162 0.6806 11350TIP3 H190624 0.319 7.584 12.257 -0.1395 -0.7169 0.3865 11350TIP3 H290625 0.219 7.536 12.361 0.1250 -0.0807 0.9441 11351TIP3 OH290626 11.274 11.142 10.522 -0.1430 -0.3659 -0.1925 11351TIP3 H190627 11.275 11.092 10.603 -1.6825 1.0441 0.7703 11351TIP3 H290628 11.261 11.077 10.453 2.3166 -1.7183 0.5007 11352TIP3 OH290629 7.079 6.270 9.275 -0.0409 -0.4093 0.6608 11352TIP3 H190630 7.028 6.254 9.196 1.3390 -1.5761 -0.0294 11352TIP3 H290631 7.048 6.204 9.337 -1.3100 0.6734 1.2277 11353TIP3 OH290632 7.720 11.054 11.922 -0.2142 0.3740 0.2192 11353TIP3 H190633 7.685 11.143 11.935 -1.2496 0.0665 -0.3661 11353TIP3 H290634 7.815 11.064 11.932 0.0155 2.0857 -2.6875 11354TIP3 OH290635 0.336 5.517 10.809 0.0570 -1.0604 0.6342 11354TIP3 H190636 0.351 5.512 10.715 -2.8440 1.1976 -0.0853 11354TIP3 H290637 0.277 5.445 10.829 0.5833 -1.4706 0.7542 11355TIP3 OH290638 8.491 4.900 3.489 0.7309 -0.8236 0.4939 11355TIP3 H190639 8.398 4.897 3.466 0.0904 -2.8648 2.8582 11355TIP3 H290640 8.536 4.866 3.412 -0.8543 -3.1937 0.5031 11356TIP3 OH290641 10.021 9.458 9.190 -0.5027 0.1346 0.0792 11356TIP3 H190642 10.022 9.410 9.273 -2.1560 0.3010 0.2450 11356TIP3 H290643 10.045 9.547 9.214 0.0886 -0.0521 0.1943 11357TIP3 OH290644 1.085 7.909 1.385 0.5094 0.1207 -0.1927 11357TIP3 H190645 1.115 7.830 1.340 -1.0234 -0.9159 0.5269 11357TIP3 H290646 1.078 7.883 1.477 1.7673 1.6581 0.3890 11358TIP3 OH290647 5.822 4.832 10.269 -0.1477 0.1529 -0.0182 11358TIP3 H190648 5.848 4.741 10.257 -0.2296 -0.0358 1.1611 11358TIP3 H290649 5.903 4.878 10.291 -0.2255 0.2381 0.0892 11359TIP3 OH290650 3.443 9.150 13.492 0.0705 0.1265 -0.3357 11359TIP3 H190651 3.394 9.087 13.438 -0.5362 0.1693 0.1526 11359TIP3 H290652 3.459 9.224 13.434 -1.1383 0.4464 -0.2877 11360TIP3 OH290653 1.218 1.219 11.135 -0.3146 -0.7334 0.4708 11360TIP3 H190654 1.285 1.208 11.202 -1.1043 -2.3054 1.0698 11360TIP3 H290655 1.167 1.138 11.139 -1.3278 -0.2144 -0.9891 11361TIP3 OH290656 8.327 6.673 10.142 -0.0556 0.0284 0.6146 11361TIP3 H190657 8.366 6.597 10.185 0.2900 -0.2571 -0.1897 11361TIP3 H290658 8.299 6.729 10.214 1.4635 0.0565 1.2221 11362TIP3 OH290659 5.093 6.251 10.245 0.2339 0.3283 -0.7130 11362TIP3 H190660 5.187 6.237 10.261 0.1062 0.3056 0.0478 11362TIP3 H290661 5.067 6.314 10.312 -0.1041 1.0431 -1.4998 11363TIP3 OH290662 4.854 5.287 12.449 0.3830 0.3680 -0.8784 11363TIP3 H190663 4.788 5.221 12.429 0.5470 -0.2933 0.6227 11363TIP3 H290664 4.886 5.315 12.364 -1.5403 0.4226 -1.6350 11364TIP3 OH290665 5.622 2.672 8.415 0.0946 0.0083 0.5430 11364TIP3 H190666 5.678 2.617 8.469 -0.0692 0.1665 0.8758 11364TIP3 H290667 5.578 2.731 8.477 -1.1013 -0.6874 0.3861 11365TIP3 OH290668 6.519 4.158 12.810 -0.3838 -0.3155 0.3002 11365TIP3 H190669 6.597 4.107 12.832 -0.5008 -1.0203 -0.7981 11365TIP3 H290670 6.447 4.096 12.823 -0.5927 -0.2175 -0.3704 11366TIP3 OH290671 4.798 8.729 2.621 -0.2205 0.5797 0.5172 11366TIP3 H190672 4.842 8.796 2.569 3.3198 -1.0620 1.0893 11366TIP3 H290673 4.848 8.724 2.702 -0.9017 -2.0629 0.8876 11367TIP3 OH290674 0.865 4.462 10.661 -0.1006 0.0328 0.1709 11367TIP3 H190675 0.806 4.465 10.585 0.5477 -0.3842 -0.3660 11367TIP3 H290676 0.945 4.503 10.630 0.9487 -2.0832 -0.1090 11368TIP3 OH290677 9.153 5.310 11.647 0.6410 0.5482 -0.5233 11368TIP3 H190678 9.079 5.322 11.707 0.4121 0.7805 -0.8487 11368TIP3 H290679 9.163 5.216 11.639 1.3829 0.5046 0.7570 11369TIP3 OH290680 10.291 0.913 0.475 0.3104 0.0758 -0.1999 11369TIP3 H190681 10.225 0.938 0.539 1.4610 1.5583 0.4572 11369TIP3 H290682 10.254 0.835 0.432 -1.4249 0.3104 0.7665 11370TIP3 OH290683 0.850 5.399 9.611 -0.4922 0.1141 -0.3791 11370TIP3 H190684 0.886 5.362 9.692 -0.1147 0.3203 -0.4501 11370TIP3 H290685 0.765 5.437 9.638 0.0329 0.9810 0.1215 11371TIP3 OH290686 4.001 9.539 1.063 0.2585 -0.1772 -0.1250 11371TIP3 H190687 3.970 9.629 1.057 0.4641 -0.1846 -3.9652 11371TIP3 H290688 3.928 9.490 1.101 -0.6120 1.2751 0.1279 11372TIP3 OH290689 0.829 10.825 13.325 -0.0138 0.0872 -0.9958 11372TIP3 H190690 0.810 10.822 13.419 1.3151 0.8276 -0.6889 11372TIP3 H290691 0.787 10.746 13.290 -1.8924 0.6229 -0.0569 11373TIP3 OH290692 2.701 10.116 9.786 -0.1165 -0.2666 0.1010 11373TIP3 H190693 2.670 10.198 9.825 -1.5032 -1.3782 1.4858 11373TIP3 H290694 2.778 10.092 9.837 1.1765 0.8537 -1.2409 11374TIP3 OH290695 0.256 2.987 10.949 -0.4499 0.0027 -0.2082 11374TIP3 H190696 0.207 2.924 10.896 1.4864 -0.3080 -1.7645 11374TIP3 H290697 0.222 3.072 10.923 -2.6590 -0.3060 1.4511 11375TIP3 OH290698 10.912 10.276 2.345 -0.4730 -0.8016 -1.2921 11375TIP3 H190699 10.904 10.190 2.303 0.7722 -2.0727 0.9456 11375TIP3 H290700 10.893 10.260 2.437 -0.1151 1.3337 -0.7982 11376TIP3 OH290701 6.201 11.302 4.208 -1.0128 -0.0230 -0.0054 11376TIP3 H190702 6.202 11.396 4.230 -1.3007 -0.2345 0.9400 11376TIP3 H290703 6.167 11.259 4.286 0.2902 -1.0491 0.0354 11377TIP3 OH290704 9.640 2.484 8.393 0.1578 -0.7042 0.4952 11377TIP3 H190705 9.617 2.555 8.334 0.7502 -0.4997 0.5022 11377TIP3 H290706 9.605 2.405 8.351 0.3958 -0.5360 -0.0290 11378TIP3 OH290707 8.398 10.692 12.621 0.5030 0.0326 -0.6755 11378TIP3 H190708 8.446 10.638 12.684 0.2723 1.1285 0.4934 11378TIP3 H290709 8.361 10.763 12.674 -1.2730 -0.0186 -1.7483 11379TIP3 OH290710 1.278 4.852 9.921 0.2640 0.5342 0.2516 11379TIP3 H190711 1.225 4.921 9.960 -0.5146 -0.4995 1.0662 11379TIP3 H290712 1.216 4.785 9.893 0.8563 0.8967 -2.1462 11380TIP3 OH290713 6.423 2.819 12.375 0.5131 0.0419 -0.4408 11380TIP3 H190714 6.385 2.849 12.292 -1.9644 -0.6076 0.3593 11380TIP3 H290715 6.473 2.895 12.406 -2.8700 2.3709 -0.0498 11381TIP3 OH290716 11.129 10.748 4.868 0.6322 0.0206 0.5603 11381TIP3 H190717 11.173 10.750 4.783 0.8129 -0.2506 0.6486 11381TIP3 H290718 11.170 10.675 4.914 0.8496 0.4489 1.0495 11382TIP3 OH290719 9.272 9.731 10.710 -0.1486 0.4124 -0.2424 11382TIP3 H190720 9.349 9.693 10.752 -0.8541 -0.0693 0.6467 11382TIP3 H290721 9.300 9.747 10.620 1.2612 1.0464 0.2696 11383TIP3 OH290722 9.554 8.750 10.630 0.0131 0.3723 -0.1651 11383TIP3 H190723 9.508 8.668 10.615 0.1939 -0.1273 1.6762 11383TIP3 H290724 9.631 8.724 10.681 -0.5168 1.7738 1.4430 11384TIP3 OH290725 0.624 7.155 3.574 0.5943 0.0504 -0.2956 11384TIP3 H190726 0.707 7.110 3.590 1.2856 0.5457 -2.2817 11384TIP3 H290727 0.636 7.200 3.490 -1.5739 0.4178 -0.4671 11385TIP3 OH290728 5.158 3.032 9.984 -0.0577 0.1824 0.0368 11385TIP3 H190729 5.229 3.035 10.047 -0.1041 -0.9347 0.1635 11385TIP3 H290730 5.085 3.076 10.028 0.4188 0.9690 0.0618 11386TIP3 OH290731 0.904 2.171 9.652 0.0371 0.1262 -0.2871 11386TIP3 H190732 0.885 2.100 9.714 -0.7917 0.1436 -0.5109 11386TIP3 H290733 0.998 2.187 9.662 0.4746 -1.7488 -1.0127 11387TIP3 OH290734 4.676 3.219 3.357 -0.8391 0.5403 0.4298 11387TIP3 H190735 4.653 3.294 3.412 2.8091 0.2302 2.6887 11387TIP3 H290736 4.697 3.258 3.272 0.0165 2.0054 1.2571 11388TIP3 OH290737 0.335 2.476 10.948 0.3887 0.5718 0.2456 11388TIP3 H190738 0.271 2.463 10.878 2.0604 -1.1061 -1.0793 11388TIP3 H290739 0.296 2.544 11.003 -2.5533 -0.3922 -0.4266 11389TIP3 OH290740 3.851 6.896 12.860 -0.4018 -0.1995 -0.6287 11389TIP3 H190741 3.836 6.987 12.833 -0.1921 0.0415 0.0274 11389TIP3 H290742 3.809 6.890 12.946 -2.5656 -1.4175 -1.6864 11390TIP3 OH290743 10.902 9.309 11.112 0.7395 -0.0518 0.1205 11390TIP3 H190744 10.936 9.240 11.168 -0.1257 -0.9472 -0.4187 11390TIP3 H290745 10.970 9.320 11.045 1.1310 0.0238 0.5226 11391TIP3 OH290746 5.933 4.755 8.707 -0.4405 -0.3801 -0.1048 11391TIP3 H190747 5.914 4.733 8.616 -1.8941 -1.7552 0.4796 11391TIP3 H290748 6.026 4.739 8.717 -0.2643 -0.1999 -1.3516 11392TIP3 OH290749 5.704 5.339 8.781 0.0975 0.2376 -0.5364 11392TIP3 H190750 5.647 5.371 8.851 0.5601 -0.5230 0.2161 11392TIP3 H290751 5.780 5.303 8.827 0.9564 0.7649 -1.4916 11393TIP3 OH290752 3.580 1.014 12.542 -0.1732 -0.7844 -0.4571 11393TIP3 H190753 3.639 0.981 12.610 -0.1771 0.3900 0.1485 11393TIP3 H290754 3.568 0.940 12.483 1.1668 -1.3305 -0.0928 11394TIP3 OH290755 5.712 8.596 9.792 -0.8077 -0.3340 0.2515 11394TIP3 H190756 5.698 8.560 9.879 -1.2529 0.6128 0.5730 11394TIP3 H290757 5.796 8.641 9.797 -1.2865 0.5583 0.4802 11395TIP3 OH290758 9.549 2.285 1.182 0.3781 0.1324 0.2878 11395TIP3 H190759 9.479 2.314 1.123 -0.4939 -1.7072 0.3490 11395TIP3 H290760 9.621 2.346 1.165 -0.0151 -0.0135 -2.3302 11396TIP3 OH290761 3.476 7.316 9.003 -0.1028 -0.1882 -0.3402 11396TIP3 H190762 3.411 7.376 9.041 -0.7423 -0.4506 -0.9879 11396TIP3 H290763 3.475 7.335 8.910 1.0388 0.0579 -0.3087 11397TIP3 OH290764 10.199 7.354 9.286 0.0068 0.0690 0.0386 11397TIP3 H190765 10.174 7.328 9.197 0.4687 0.0250 -0.0791 11397TIP3 H290766 10.167 7.283 9.342 -1.4043 0.6882 0.0562 11398TIP3 OH290767 4.337 4.700 1.928 0.0936 -0.1072 -0.0152 11398TIP3 H190768 4.275 4.644 1.880 1.1680 -2.3141 0.9966 11398TIP3 H290769 4.403 4.724 1.864 -2.4249 3.6263 -1.5526 11399TIP3 OH290770 1.333 9.092 10.600 -0.2132 -0.1098 0.1292 11399TIP3 H190771 1.385 9.141 10.537 -0.2011 -0.3751 -0.0715 11399TIP3 H290772 1.370 9.115 10.685 -0.0076 -0.0126 0.0133 11400TIP3 OH290773 3.043 4.993 10.329 -0.5167 -0.5702 -0.2769 11400TIP3 H190774 2.987 5.069 10.314 -1.3008 -1.2487 -0.9082 11400TIP3 H290775 3.011 4.927 10.267 1.1629 -0.8966 -0.8523 11401TIP3 OH290776 2.821 9.491 9.815 -0.1693 0.1499 -0.1843 11401TIP3 H190777 2.843 9.547 9.740 0.3595 -0.8546 -0.7978 11401TIP3 H290778 2.815 9.403 9.778 -2.6419 -0.0358 0.4396 11402TIP3 OH290779 0.958 10.366 9.525 -0.1929 0.3409 -0.4834 11402TIP3 H190780 0.975 10.274 9.507 0.0923 -0.2314 2.3126 11402TIP3 H290781 0.915 10.398 9.445 -1.1413 -2.4159 -1.2075 11403TIP3 OH290782 7.335 1.882 11.293 -0.4415 -0.2436 0.4752 11403TIP3 H190783 7.343 1.788 11.275 1.6318 -0.2880 1.3199 11403TIP3 H290784 7.413 1.921 11.251 -1.2439 1.1022 0.1842 11404TIP3 OH290785 9.531 2.415 9.906 -0.2990 -0.7603 0.4979 11404TIP3 H190786 9.622 2.408 9.934 -0.4448 0.0530 1.2135 11404TIP3 H290787 9.506 2.326 9.881 -0.3297 -1.6936 3.5109 11405TIP3 OH290788 2.952 7.683 8.503 -0.0520 0.0753 -0.1103 11405TIP3 H190789 2.886 7.701 8.570 -0.1579 2.1164 -0.6947 11405TIP3 H290790 3.006 7.614 8.540 -0.9967 0.1401 1.4572 11406TIP3 OH290791 4.078 7.392 9.702 0.0726 -0.5907 -0.1116 11406TIP3 H190792 4.144 7.358 9.763 0.2099 -0.4747 -0.1945 11406TIP3 H290793 4.065 7.483 9.730 1.2179 -0.0785 -1.1652 11407TIP3 OH290794 11.096 5.579 11.165 0.3894 -0.0420 0.3742 11407TIP3 H190795 11.109 5.673 11.156 -1.6950 0.3193 0.6696 11407TIP3 H290796 11.055 5.552 11.082 1.4992 -0.8244 0.0499 11408TIP3 OH290797 10.025 0.766 11.187 0.5511 -0.2335 -0.0920 11408TIP3 H190798 10.099 0.791 11.242 -0.6340 -0.7952 1.8503 11408TIP3 H290799 9.948 0.788 11.239 -0.6454 -0.7581 -1.5682 11409TIP3 OH290800 9.351 2.878 12.547 0.1628 0.0524 -0.0225 11409TIP3 H190801 9.426 2.819 12.534 -0.6947 -1.0293 -0.2263 11409TIP3 H290802 9.378 2.936 12.618 0.3972 -1.7364 1.4286 11410TIP3 OH290803 2.800 11.196 3.976 0.0283 -0.0431 0.2741 11410TIP3 H190804 2.889 11.181 4.006 0.5822 0.2699 -1.1366 11410TIP3 H290805 2.802 11.176 3.883 -1.2683 0.4278 0.1193 11411TIP3 OH290806 2.135 11.256 9.849 0.5484 0.2379 0.0370 11411TIP3 H190807 2.040 11.265 9.852 0.5621 0.2074 0.7813 11411TIP3 H290808 2.152 11.166 9.878 0.8054 0.2641 -0.0257 11412TIP3 OH290809 11.403 4.545 9.565 0.3398 -0.3222 0.2393 11412TIP3 H190810 11.414 4.502 9.480 0.0782 0.8878 -0.4251 11412TIP3 H290811 11.365 4.630 9.544 1.1217 0.3675 1.4930 11413TIP3 OH290812 0.283 9.340 10.620 -0.3616 -0.0150 -0.4333 11413TIP3 H190813 0.281 9.327 10.525 -0.8619 -1.2329 -0.2728 11413TIP3 H290814 0.333 9.420 10.631 -1.9387 1.2458 -1.8227 11414TIP3 OH290815 8.611 9.246 9.087 -0.1235 0.5110 -0.2212 11414TIP3 H190816 8.549 9.193 9.037 0.1135 -1.5612 1.5655 11414TIP3 H290817 8.687 9.255 9.028 -0.7008 -0.0009 -1.0610 11415TIP3 OH290818 0.709 0.648 9.349 -0.4119 0.1520 0.0568 11415TIP3 H190819 0.637 0.586 9.361 -0.2457 0.1451 1.1240 11415TIP3 H290820 0.771 0.603 9.292 -0.2280 -0.7372 0.9274 11416TIP3 OH290821 5.144 11.034 0.231 -0.0960 -0.1365 0.0315 11416TIP3 H190822 5.203 10.975 0.184 -0.1889 -0.3841 0.2240 11416TIP3 H290823 5.179 11.037 0.320 -0.7883 -0.8645 0.3405 11417TIP3 OH290824 5.655 1.597 13.250 -0.1846 -0.0676 0.2353 11417TIP3 H190825 5.610 1.663 13.303 0.8132 0.3198 0.6241 11417TIP3 H290826 5.657 1.519 13.305 0.1579 0.1000 0.4635 11418TIP3 OH290827 8.189 8.314 9.844 -0.2493 -0.2734 -0.0190 11418TIP3 H190828 8.129 8.320 9.770 -1.1464 -1.7223 0.5437 11418TIP3 H290829 8.274 8.294 9.805 -0.3391 0.7142 -0.7515 11419TIP3 OH290830 4.422 1.803 2.825 -0.2153 -0.1196 -0.2311 11419TIP3 H190831 4.450 1.730 2.770 -2.2175 0.0513 -1.5842 11419TIP3 H290832 4.485 1.873 2.805 1.2876 -1.1855 0.5354 11420TIP3 OH290833 1.932 11.222 11.755 0.1266 -0.0391 -0.0115 11420TIP3 H190834 1.945 11.317 11.749 -2.5282 0.3958 0.0289 11420TIP3 H290835 1.896 11.197 11.669 1.1593 -1.1068 -0.1629 11421TIP3 OH290836 1.211 2.743 0.086 0.1687 -0.6613 -0.1781 11421TIP3 H190837 1.181 2.795 0.160 1.0369 -1.5228 0.8250 11421TIP3 H290838 1.136 2.738 0.028 -0.7327 -0.4494 0.9306 11422TIP3 OH290839 3.373 0.331 9.920 0.1670 0.0965 0.5296 11422TIP3 H190840 3.448 0.386 9.941 0.3085 0.5304 -0.9878 11422TIP3 H290841 3.383 0.254 9.976 0.5094 1.1355 1.9613 11423TIP3 OH290842 1.538 10.723 1.368 -0.3038 -0.3748 0.5705 11423TIP3 H190843 1.473 10.677 1.422 -0.0761 -2.0617 -0.5044 11423TIP3 H290844 1.506 10.711 1.278 1.3849 -1.1196 0.0321 11424TIP3 OH290845 10.565 0.188 10.910 0.5132 -0.4950 1.1665 11424TIP3 H190846 10.580 0.094 10.915 -1.1807 -1.0013 -1.3864 11424TIP3 H290847 10.480 0.201 10.952 -1.5444 -0.9586 -2.4619 11425TIP3 OH290848 11.491 6.625 1.176 -0.4874 -0.4812 0.3741 11425TIP3 H190849 11.422 6.637 1.111 0.1164 0.7726 -0.0716 11425TIP3 H290850 11.493 6.531 1.192 -1.3017 -0.6996 -0.7036 11426TIP3 OH290851 5.688 3.264 11.590 0.1903 -0.4441 -0.1922 11426TIP3 H190852 5.629 3.305 11.525 1.3829 1.0869 -0.3763 11426TIP3 H290853 5.629 3.217 11.649 -1.3605 1.9359 0.2914 11427TIP3 OH290854 3.949 8.745 10.922 0.1365 0.2180 -0.0262 11427TIP3 H190855 3.939 8.798 11.001 -2.1125 -0.2298 0.0472 11427TIP3 H290856 3.975 8.659 10.955 1.4947 0.6077 0.0098 11428TIP3 OH290857 9.558 9.770 9.608 -0.6251 0.0141 -0.1778 11428TIP3 H190858 9.579 9.677 9.595 -2.0343 -0.3251 -0.2207 11428TIP3 H290859 9.638 9.808 9.645 -0.4581 -1.5057 1.1497 11429TIP3 OH290860 0.811 6.955 1.532 -0.7086 0.7604 0.0892 11429TIP3 H190861 0.849 6.992 1.453 -1.7669 -0.0742 -0.8492 11429TIP3 H290862 0.822 6.860 1.522 2.4232 0.6874 2.6689 11430TIP3 OH290863 0.271 4.386 11.113 0.7840 -0.2113 0.1955 11430TIP3 H190864 0.345 4.401 11.053 0.0566 -0.0034 -0.6618 11430TIP3 H290865 0.297 4.430 11.194 0.3443 2.5169 -1.0360 11431TIP3 OH290866 6.748 4.453 9.148 0.5707 -0.4295 0.6031 11431TIP3 H190867 6.828 4.501 9.126 0.3633 0.5281 1.8542 11431TIP3 H290868 6.699 4.449 9.066 1.0015 0.7322 0.2799 11432TIP3 OH290869 6.912 0.839 8.790 0.0081 -0.5609 0.1351 11432TIP3 H190870 6.965 0.836 8.870 -1.5569 -1.6531 1.1880 11432TIP3 H290871 6.842 0.901 8.809 0.3677 0.1980 -0.9132 11433TIP3 OH290872 2.259 7.097 11.267 -0.4922 0.0033 0.3359 11433TIP3 H190873 2.220 7.147 11.196 1.9758 1.3714 -0.1608 11433TIP3 H290874 2.260 7.006 11.236 -2.6342 -0.0117 0.1648 11434TIP3 OH290875 2.626 6.133 10.116 0.4966 -0.1449 -0.1348 11434TIP3 H190876 2.610 6.040 10.131 0.4193 -0.5126 -2.1430 11434TIP3 H290877 2.691 6.135 10.046 0.7577 1.3224 0.1179 11435TIP3 OH290878 2.773 2.948 9.754 0.1065 0.5538 -0.0597 11435TIP3 H190879 2.710 2.876 9.742 -1.7193 1.9139 0.7729 11435TIP3 H290880 2.758 3.006 9.679 1.2456 0.3148 -0.4895 11436TIP3 OH290881 5.174 2.477 0.815 0.0839 -0.7874 0.4686 11436TIP3 H190882 5.219 2.560 0.833 -0.8759 -0.1661 0.0608 11436TIP3 H290883 5.123 2.461 0.894 0.1848 -0.9345 0.5034 11437TIP3 OH290884 3.972 10.750 8.502 0.2182 0.2555 0.4827 11437TIP3 H190885 3.893 10.782 8.547 -0.0492 -1.1837 1.0944 11437TIP3 H290886 4.035 10.822 8.510 0.6608 -0.3472 4.3999 11438TIP3 OH290887 3.862 2.390 10.645 0.5954 0.7305 0.4393 11438TIP3 H190888 3.888 2.370 10.734 -0.1390 0.1067 0.5135 11438TIP3 H290889 3.776 2.350 10.634 0.9566 0.2217 -0.7585 11439TIP3 OH290890 9.118 6.437 9.538 0.4591 0.1061 -0.0562 11439TIP3 H190891 9.049 6.449 9.602 -0.8410 -0.5936 -1.2757 11439TIP3 H290892 9.168 6.361 9.571 1.7381 1.6198 1.6949 11440TIP3 OH290893 0.200 4.176 9.240 -0.3221 -0.6069 0.3282 11440TIP3 H190894 0.129 4.217 9.290 -0.5000 -1.0462 0.4478 11440TIP3 H290895 0.223 4.240 9.173 -1.8710 -1.0407 -0.6758 11441TIP3 OH290896 1.599 10.228 10.261 -0.5901 -0.2954 0.1126 11441TIP3 H190897 1.521 10.279 10.239 0.3729 0.3296 -2.1775 11441TIP3 H290898 1.591 10.148 10.210 0.3213 -0.1500 -0.2797 11442TIP3 OH290899 10.911 9.983 12.530 0.1236 -0.2409 0.4645 11442TIP3 H190900 10.927 9.895 12.564 0.1625 0.1800 1.5800 11442TIP3 H290901 10.899 10.037 12.608 -1.1970 0.5033 -0.2207 11443TIP3 OH290902 10.673 7.165 2.742 -0.6369 -0.3352 0.0609 11443TIP3 H190903 10.587 7.123 2.748 0.1929 -2.3663 -1.1458 11443TIP3 H290904 10.654 7.257 2.725 -2.5511 -0.2232 2.3096 11444TIP3 OH290905 3.595 11.404 13.218 -0.0211 0.3493 0.0092 11444TIP3 H190906 3.620 11.437 13.304 0.1324 -1.1916 0.5840 11444TIP3 H290907 3.623 11.313 13.219 -1.1699 -0.0350 -1.2107 11445TIP3 OH290908 8.575 0.153 11.717 -0.2580 -0.0209 0.1363 11445TIP3 H190909 8.665 0.157 11.751 -0.8715 2.0204 1.7799 11445TIP3 H290910 8.527 0.101 11.781 -0.2362 -1.2205 -0.8099 11446TIP3 OH290911 10.269 6.087 12.932 -0.1448 -0.1720 0.3504 11446TIP3 H190912 10.287 6.140 13.010 1.5642 0.8577 -0.6820 11446TIP3 H290913 10.355 6.063 12.898 -0.8689 -1.3972 -0.7093 11447TIP3 OH290914 1.656 7.660 11.208 -0.4931 -0.5339 -0.0494 11447TIP3 H190915 1.577 7.689 11.162 -0.2073 -0.4433 -0.4847 11447TIP3 H290916 1.654 7.708 11.291 0.0896 0.9307 -0.8494 11448TIP3 OH290917 10.546 2.423 8.470 0.5149 0.2813 0.0980 11448TIP3 H190918 10.535 2.510 8.431 1.9247 0.8070 0.8211 11448TIP3 H290919 10.585 2.439 8.556 -0.9613 -0.9675 1.0674 11449TIP3 OH290920 0.690 3.774 0.118 -0.1466 -0.3691 -0.2068 11449TIP3 H190921 0.632 3.715 0.166 -2.2186 1.9324 0.3216 11449TIP3 H290922 0.633 3.846 0.089 2.2128 1.3942 -0.7938 11450TIP3 OH290923 5.122 6.111 3.913 0.5602 -0.0072 0.1387 11450TIP3 H190924 5.160 6.064 3.839 1.3478 -1.2809 1.2870 11450TIP3 H290925 5.041 6.149 3.879 0.6701 -0.9479 -1.2503 11451TIP3 OH290926 10.123 2.588 12.276 0.2173 -0.1104 0.0275 11451TIP3 H190927 10.068 2.590 12.198 0.3532 -0.1044 -0.0694 11451TIP3 H290928 10.203 2.633 12.249 1.1239 -1.9238 -0.4921 11452TIP3 OH290929 9.389 1.373 0.507 -0.6311 -0.6627 -0.0290 11452TIP3 H190930 9.352 1.419 0.432 -0.6213 0.4831 0.6513 11452TIP3 H290931 9.324 1.382 0.576 -0.5171 -1.4732 0.2005 11453TIP3 OH290932 4.358 6.589 1.375 0.0783 0.0898 0.1049 11453TIP3 H190933 4.304 6.510 1.371 -0.1101 0.2650 -1.1585 11453TIP3 H290934 4.446 6.559 1.354 -0.2087 0.3708 -1.7263 11454TIP3 OH290935 10.122 4.131 13.138 0.1611 -0.2328 0.4211 11454TIP3 H190936 10.085 4.212 13.172 2.2866 0.6348 0.8173 11454TIP3 H290937 10.195 4.159 13.083 -1.1946 -1.7493 -2.3980 11455TIP3 OH290938 9.606 8.872 1.759 -0.2756 -0.2207 0.5588 11455TIP3 H190939 9.669 8.801 1.747 -0.2328 -0.3100 1.2916 11455TIP3 H290940 9.522 8.834 1.731 -0.4668 -0.9564 2.0225 11456TIP3 OH290941 2.545 0.717 3.244 0.3294 0.2726 0.6865 11456TIP3 H190942 2.554 0.756 3.157 1.4676 -0.3967 0.4920 11456TIP3 H290943 2.566 0.625 3.231 -1.0191 -0.1682 1.3934 11457TIP3 OH290944 7.699 9.154 8.812 0.0647 -0.9472 -0.5568 11457TIP3 H190945 7.614 9.183 8.844 0.3293 -0.0144 -0.6639 11457TIP3 H290946 7.716 9.073 8.859 -1.1345 -1.4482 -0.9634 11458TIP3 OH290947 6.758 4.498 11.900 -0.0003 -0.4837 -0.6315 11458TIP3 H190948 6.767 4.408 11.932 -0.1641 -0.1837 0.2795 11458TIP3 H290949 6.667 4.505 11.873 -0.0751 -0.4994 -0.3907 11459TIP3 OH290950 8.753 1.804 12.193 0.6942 -0.0910 -0.4153 11459TIP3 H190951 8.694 1.728 12.191 0.4616 0.0317 0.6941 11459TIP3 H290952 8.818 1.785 12.126 -0.8820 0.0221 -2.0686 11460TIP3 OH290953 8.645 3.849 9.761 -0.1366 -0.1855 -0.3505 11460TIP3 H190954 8.628 3.853 9.855 0.5774 1.4599 -0.2518 11460TIP3 H290955 8.692 3.766 9.748 1.4108 0.4076 1.0646 11461TIP3 OH290956 0.196 3.142 11.224 0.8227 -0.1078 0.5510 11461TIP3 H190957 0.178 3.234 11.208 0.0949 -0.1920 0.8254 11461TIP3 H290958 0.113 3.097 11.204 1.0353 -0.6448 0.8393 11462TIP3 OH290959 0.334 5.457 9.597 -0.2711 -0.0221 -0.0001 11462TIP3 H190960 0.367 5.369 9.617 0.9554 0.5814 0.8166 11462TIP3 H290961 0.363 5.474 9.508 2.2760 0.6871 0.8566 11463TIP3 OH290962 11.363 9.104 10.269 0.4237 -0.0103 0.1250 11463TIP3 H190963 11.397 9.035 10.211 -1.5648 1.7818 -3.5546 11463TIP3 H290964 11.286 9.066 10.310 0.4959 -0.6043 -0.2768 11464TIP3 OH290965 10.418 7.104 9.253 0.0455 -0.1834 -0.0125 11464TIP3 H190966 10.442 7.035 9.315 -0.4616 0.1758 0.6052 11464TIP3 H290967 10.479 7.176 9.271 -2.1747 1.2669 2.5114 11465TIP3 OH290968 2.226 7.562 9.917 -0.1519 -0.5419 -0.6161 11465TIP3 H190969 2.298 7.511 9.955 -0.8998 -0.1737 1.4250 11465TIP3 H290970 2.184 7.604 9.992 -1.0579 1.1556 -1.9881 11466TIP3 OH290971 8.358 7.557 12.686 -0.2452 -0.3651 -0.1135 11466TIP3 H190972 8.351 7.470 12.647 -1.2360 0.2694 -1.4186 11466TIP3 H290973 8.368 7.540 12.780 -0.6646 -1.8729 -0.3131 11467TIP3 OH290974 8.220 5.707 12.985 -0.1794 -0.0182 0.0583 11467TIP3 H190975 8.201 5.771 12.917 -0.7732 -0.2263 0.0264 11467TIP3 H290976 8.316 5.700 12.985 -0.2055 -1.4259 -2.0723 11468TIP3 OH290977 7.894 6.167 11.293 0.0090 -0.5025 0.0279 11468TIP3 H190978 7.872 6.230 11.224 2.4428 -0.8806 -1.2233 11468TIP3 H290979 7.954 6.215 11.350 -0.6393 -0.7387 0.9336 11469TIP3 OH290980 2.959 7.952 11.822 -0.5468 -0.0813 0.3055 11469TIP3 H190981 2.932 7.969 11.912 0.2514 -0.0540 0.5537 11469TIP3 H290982 2.994 8.036 11.792 -1.6811 0.1690 -0.3657 11470TIP3 OH290983 0.720 7.995 12.251 0.7291 0.0947 0.6673 11470TIP3 H190984 0.760 7.958 12.330 0.6349 1.1559 1.2207 11470TIP3 H290985 0.651 8.053 12.284 -0.3786 -0.6589 -0.2385 11471TIP3 OH290986 9.595 11.254 9.340 -0.0108 -0.2722 -0.2123 11471TIP3 H190987 9.590 11.208 9.256 0.3343 -0.0627 -0.3514 11471TIP3 H290988 9.510 11.240 9.381 -0.6574 0.6884 -1.1682 11472TIP3 OH290989 3.096 11.407 13.023 -0.0600 0.5053 0.3323 11472TIP3 H190990 3.186 11.406 13.056 -0.3225 0.3002 1.0592 11472TIP3 H290991 3.080 11.498 12.998 0.6327 0.3864 -0.6248 11473TIP3 OH290992 3.526 8.416 11.834 0.2609 -0.4099 -0.6674 11473TIP3 H190993 3.510 8.331 11.875 -1.9222 1.0787 1.8277 11473TIP3 H290994 3.560 8.471 11.904 0.1516 1.1907 -1.8235 11474TIP3 OH290995 3.701 5.169 3.927 -0.0602 -0.0137 0.0916 11474TIP3 H190996 3.716 5.242 3.867 -1.0600 0.5565 0.5251 11474TIP3 H290997 3.788 5.149 3.963 0.3176 0.5349 -0.5066 11475TIP3 OH290998 10.301 11.578 9.760 -0.2054 -0.0552 -0.2375 11475TIP3 H190999 10.359 11.567 9.684 -0.5181 -2.0862 -0.2185 11475TIP3 H291000 10.220 11.533 9.736 -1.0598 0.9895 0.5487 11476TIP3 OH291001 3.132 1.065 0.128 0.1618 -0.1922 -0.2885 11476TIP3 H191002 3.226 1.068 0.145 0.0454 -0.8419 0.5273 11476TIP3 H291003 3.106 0.976 0.152 -0.5601 -0.2062 -1.0841 11477TIP3 OH291004 1.133 2.713 11.283 -0.5202 -0.0257 0.3290 11477TIP3 H191005 1.127 2.759 11.367 1.7889 2.6337 -0.7711 11477TIP3 H291006 1.086 2.770 11.222 -0.3723 -0.8260 -0.5456 11478TIP3 OH291007 2.543 3.785 1.254 -0.0216 0.1135 0.3194 11478TIP3 H191008 2.559 3.810 1.345 -2.3377 1.2189 0.5083 11478TIP3 H291009 2.629 3.760 1.220 0.7850 -1.1328 3.0192 11479TIP3 OH291010 1.823 9.571 1.966 -0.3819 0.1662 0.1187 11479TIP3 H191011 1.884 9.520 1.913 0.7763 0.5016 1.0984 11479TIP3 H291012 1.738 9.531 1.950 0.3453 -1.4066 0.0675 11480TIP3 OH291013 3.498 2.881 11.898 -0.0909 0.5633 -0.2606 11480TIP3 H191014 3.497 2.888 11.993 -1.7518 -0.2014 -0.1889 11480TIP3 H291015 3.407 2.863 11.874 0.3577 0.3871 -1.9690 11481TIP3 OH291016 8.883 9.940 0.233 -0.1194 0.1272 -0.6402 11481TIP3 H191017 8.789 9.932 0.219 -0.0139 -0.7282 -0.9055 11481TIP3 H291018 8.921 9.871 0.179 0.5138 -1.0475 1.2215 11482TIP3 OH291019 6.192 7.952 10.897 0.0903 0.1902 -0.3988 11482TIP3 H191020 6.130 7.901 10.845 -1.4372 -1.4758 2.7777 11482TIP3 H291021 6.141 7.982 10.972 2.2974 1.9941 0.4961 11483TIP3 OH291022 5.340 9.092 11.708 -0.5080 0.1042 -0.1116 11483TIP3 H191023 5.370 9.180 11.727 1.4953 -0.7950 1.1381 11483TIP3 H291024 5.328 9.091 11.613 -0.1670 1.5729 -0.1939 11484TIP3 OH291025 1.317 0.601 12.975 1.0150 -0.4021 0.2866 11484TIP3 H191026 1.302 0.650 13.056 0.4356 -0.7819 0.4139 11484TIP3 H291027 1.396 0.640 12.938 1.6315 -0.6156 1.3327 11485TIP3 OH291028 11.457 9.239 12.188 -0.4531 0.3411 0.0625 11485TIP3 H191029 11.430 9.185 12.263 0.1042 -0.6317 -0.4202 11485TIP3 H291030 11.475 9.325 12.226 -0.1864 -0.1330 1.0576 11486TIP3 OH291031 2.343 8.994 10.346 0.3455 0.1381 -0.1175 11486TIP3 H191032 2.301 8.908 10.336 -0.4136 0.4109 0.6080 11486TIP3 H291033 2.376 8.995 10.435 0.6195 0.4867 -0.2207 11487TIP3 OH291034 10.657 5.814 3.747 0.8397 0.0924 0.4614 11487TIP3 H191035 10.573 5.846 3.715 0.7329 -0.8968 -0.3058 11487TIP3 H291036 10.690 5.758 3.676 2.5684 1.1782 0.3351 11488TIP3 OH291037 11.190 4.786 8.963 -0.2449 0.2253 -0.6540 11488TIP3 H191038 11.199 4.712 8.903 -1.3376 -0.9778 0.6024 11488TIP3 H291039 11.268 4.841 8.946 0.3916 -1.0048 -1.8672 11489TIP3 OH291040 3.091 3.869 2.930 0.1225 0.3883 0.5654 11489TIP3 H191041 3.055 3.928 2.865 1.8115 2.4017 1.3453 11489TIP3 H291042 3.085 3.917 3.012 2.7752 0.1217 1.0110 11490TIP3 OH291043 4.890 5.124 8.821 -0.2399 0.1524 0.2653 11490TIP3 H191044 4.981 5.141 8.797 -0.0354 1.8982 2.0451 11490TIP3 H291045 4.894 5.053 8.885 -0.0991 0.3720 0.5010 11491TIP3 OH291046 10.927 10.886 12.646 -0.0603 -0.2840 -0.2649 11491TIP3 H191047 10.990 10.830 12.691 -0.3922 0.3186 1.0368 11491TIP3 H291048 10.927 10.856 12.556 2.0732 -0.3067 -0.3013 11492TIP3 OH291049 4.549 6.369 1.152 0.5020 -0.0236 -0.4860 11492TIP3 H191050 4.523 6.410 1.070 0.4935 1.7701 0.3646 11492TIP3 H291051 4.627 6.318 1.129 1.0194 1.1500 -1.4564 11493TIP3 OH291052 11.006 6.863 9.700 0.3291 0.3233 -0.9414 11493TIP3 H191053 11.046 6.783 9.666 2.3995 0.8410 0.0895 11493TIP3 H291054 11.024 6.929 9.633 -1.0173 0.0548 -1.6013 11494TIP3 OH291055 1.833 10.496 12.333 -0.2306 0.2755 0.0490 11494TIP3 H191056 1.769 10.539 12.276 0.9077 2.5081 0.3385 11494TIP3 H291057 1.825 10.542 12.416 -0.1785 -1.3367 0.9888 11495TIP3 OH291058 2.456 6.475 12.917 0.6100 0.2988 0.2437 11495TIP3 H191059 2.481 6.566 12.899 -0.3308 0.2645 -1.3490 11495TIP3 H291060 2.503 6.423 12.853 -0.5843 -0.1130 -0.3292 11496TIP3 OH291061 11.473 0.051 2.577 -0.2125 -0.1601 -0.4010 11496TIP3 H191062 11.407 0.037 2.645 0.2077 0.0728 0.0643 11496TIP3 H291063 11.554 0.017 2.615 0.2481 0.9408 -0.3519 11497TIP3 OH291064 6.376 2.730 4.506 -0.4329 -0.3659 -0.5010 11497TIP3 H191065 6.424 2.796 4.556 -2.0333 1.2175 -0.9709 11497TIP3 H291066 6.445 2.672 4.472 1.0009 0.8464 0.2067 11498TIP3 OH291067 7.093 2.775 10.643 -0.3000 -0.0461 0.0433 11498TIP3 H191068 7.177 2.808 10.614 -0.3389 0.3275 0.3584 11498TIP3 H291069 7.030 2.842 10.617 -0.2916 0.4719 1.3195 11499TIP3 OH291070 10.198 9.141 12.382 -0.3811 0.6843 0.7001 11499TIP3 H191071 10.141 9.071 12.349 0.4244 0.0737 0.5976 11499TIP3 H291072 10.152 9.222 12.358 0.3888 0.3250 -2.4274 11500TIP3 OH291073 4.155 1.388 2.000 -0.3244 0.3778 1.0349 11500TIP3 H191074 4.209 1.442 2.058 1.0975 1.5120 -1.1988 11500TIP3 H291075 4.096 1.450 1.956 -0.5177 -0.2473 0.3831 11501TIP3 OH291076 8.901 0.632 13.532 0.5852 0.0145 -0.1836 11501TIP3 H191077 8.982 0.646 13.483 -0.6414 -1.5257 -2.8525 11501TIP3 H291078 8.845 0.705 13.508 1.1526 1.2116 1.8516 11502TIP3 OH291079 0.967 1.179 0.682 0.0915 0.4923 -0.3652 11502TIP3 H191080 0.940 1.268 0.706 1.6339 1.1051 -0.8039 11502TIP3 H291081 0.890 1.142 0.638 -0.4072 1.7921 -0.6408 11503TIP3 OH291082 6.417 4.097 13.437 -0.0753 0.3667 -0.1323 11503TIP3 H191083 6.507 4.113 13.467 0.5809 -1.7537 -0.7653 11503TIP3 H291084 6.428 4.059 13.350 -1.6959 1.4599 -0.8547 11504TIP3 OH291085 2.319 3.727 10.391 -0.2312 -0.4622 0.1220 11504TIP3 H191086 2.384 3.759 10.329 -0.3840 0.3858 0.3808 11504TIP3 H291087 2.244 3.785 10.379 -2.0035 -2.9798 -1.9958 11505TIP3 OH291088 7.283 9.989 1.433 0.2416 0.3814 -0.0476 11505TIP3 H191089 7.193 9.994 1.463 1.2778 0.6687 3.4229 11505TIP3 H291090 7.294 10.066 1.377 -1.4108 0.8023 0.1539 11506TIP3 OH291091 2.955 6.614 0.847 -0.1269 -0.0877 -0.0903 11506TIP3 H191092 3.029 6.674 0.862 0.2759 -0.9397 1.5463 11506TIP3 H291093 2.996 6.528 0.839 -0.9548 -0.5980 1.0710 11507TIP3 OH291094 1.610 10.883 10.326 0.5515 -0.2866 0.4904 11507TIP3 H191095 1.550 10.890 10.252 1.0012 -1.6682 -0.0392 11507TIP3 H291096 1.556 10.853 10.399 0.2206 0.5040 0.5784 11508TIP3 OH291097 5.306 4.938 9.962 0.1787 0.3008 -0.3520 11508TIP3 H191098 5.257 4.859 9.986 -0.2578 0.8381 0.5947 11508TIP3 H291099 5.353 4.962 10.042 0.2788 1.0148 -0.6241 11509TIP3 OH291100 8.328 2.960 11.622 0.9506 0.7187 -0.7139 11509TIP3 H191101 8.242 2.919 11.635 1.0000 0.3677 -1.4141 11509TIP3 H291102 8.389 2.901 11.665 0.6861 1.8853 1.3568 11510TIP3 OH291103 3.562 5.886 2.686 -0.3910 -0.4086 -0.1901 11510TIP3 H191104 3.542 5.881 2.780 -2.6977 -3.3718 -0.6941 11510TIP3 H291105 3.528 5.972 2.659 -1.9633 -0.5099 1.2743 11511TIP3 OH291106 0.045 1.913 9.535 -0.5520 0.3977 -0.7571 11511TIP3 H191107 -0.041 1.874 9.550 0.4171 -0.6308 3.8815 11511TIP3 H291108 0.035 2.004 9.565 -0.4971 0.9395 -2.3199 11512TIP3 OH291109 3.736 0.592 0.988 -0.4129 0.0159 -0.4085 11512TIP3 H191110 3.815 0.556 1.028 0.8044 0.6996 -2.0747 11512TIP3 H291111 3.701 0.521 0.935 1.2521 0.7247 -2.6434 11513TIP3 OH291112 7.663 2.345 10.910 0.1626 0.4637 -0.0004 11513TIP3 H191113 7.730 2.391 10.961 0.6070 -0.3206 0.1427 11513TIP3 H291114 7.707 2.323 10.828 0.3383 -0.7073 0.3856 11514TIP3 OH291115 11.268 4.711 1.447 0.0448 0.1839 -0.0285 11514TIP3 H191116 11.253 4.617 1.450 0.1217 0.1844 0.8130 11514TIP3 H291117 11.316 4.730 1.528 -0.9669 1.1104 0.3928 11515TIP3 OH291118 2.863 3.084 10.775 0.5684 -0.0184 -0.4257 11515TIP3 H191119 2.836 3.053 10.688 0.3248 0.4654 -0.5283 11515TIP3 H291120 2.879 3.005 10.825 -1.6577 -0.3867 -0.1635 11516TIP3 OH291121 4.479 3.257 3.697 0.1565 -0.0645 0.6503 11516TIP3 H191122 4.442 3.199 3.764 0.4158 -1.3859 -0.2945 11516TIP3 H291123 4.574 3.251 3.709 0.1886 0.0963 0.4952 11517TIP3 OH291124 1.435 8.609 9.379 -0.1054 0.0226 0.3650 11517TIP3 H191125 1.427 8.672 9.307 2.5722 0.1262 0.0776 11517TIP3 H291126 1.515 8.633 9.424 -1.0119 -0.8803 2.6294 11518TIP3 OH291127 3.167 0.367 10.829 -0.1301 0.0834 -0.0825 11518TIP3 H191128 3.125 0.345 10.746 1.1483 -1.4925 -0.3460 11518TIP3 H291129 3.249 0.319 10.829 -0.2690 -0.3072 2.2837 11519TIP3 OH291130 0.534 4.123 10.780 0.1957 -0.5084 0.2190 11519TIP3 H191131 0.512 4.203 10.829 2.1751 1.2070 -1.4861 11519TIP3 H291132 0.459 4.109 10.723 0.6299 1.3854 -0.8999 11520TIP3 OH291133 8.488 10.555 12.266 0.0836 0.4427 -0.6794 11520TIP3 H191134 8.568 10.557 12.213 0.2265 -2.3614 -0.7581 11520TIP3 H291135 8.518 10.557 12.356 0.3666 -1.3799 -0.6983 11521TIP3 OH291136 3.608 7.709 13.482 0.6548 0.1914 0.0428 11521TIP3 H191137 3.551 7.664 13.419 -0.6465 0.8158 0.7394 11521TIP3 H291138 3.694 7.671 13.466 -0.1347 -1.5956 -0.2968 11522TIP3 OH291139 5.292 3.877 2.542 -0.3890 0.5139 -0.5399 11522TIP3 H191140 5.255 3.789 2.549 0.3488 0.2124 -0.3202 11522TIP3 H291141 5.218 3.933 2.521 -1.1576 0.1024 0.9649 11523TIP3 OH291142 5.081 7.897 11.275 0.3399 0.3891 -0.5014 11523TIP3 H191143 5.049 7.964 11.214 -2.1764 -0.3673 -0.1302 11523TIP3 H291144 5.110 7.826 11.219 0.3158 0.6540 -0.8559 11524TIP3 OH291145 0.463 6.854 1.731 -0.6055 -0.3091 0.0072 11524TIP3 H191146 0.495 6.857 1.641 -0.5052 0.1229 0.0542 11524TIP3 H291147 0.534 6.811 1.780 -0.4508 -0.1013 -0.0339 11525TIP3 OH291148 5.833 9.738 11.429 -0.1578 0.2696 -0.3327 11525TIP3 H191149 5.769 9.715 11.497 -1.3092 0.1150 -1.4319 11525TIP3 H291150 5.837 9.662 11.372 1.3780 0.1042 -0.0425 11526TIP3 OH291151 8.072 1.243 10.911 -0.2615 -0.3641 0.7582 11526TIP3 H191152 8.052 1.309 10.978 -1.5331 0.5545 -0.4662 11526TIP3 H291153 8.037 1.162 10.947 -1.3984 0.2173 1.0290 11527TIP3 OH291154 8.395 9.015 10.741 -0.9148 0.8395 0.1191 11527TIP3 H191155 8.331 8.960 10.785 1.7000 -0.4839 2.5721 11527TIP3 H291156 8.435 8.959 10.674 -0.1888 0.6421 0.7108 11528TIP3 OH291157 9.036 1.341 13.358 -0.6003 -0.3385 0.4590 11528TIP3 H191158 9.111 1.395 13.333 -1.0157 1.1617 2.2509 11528TIP3 H291159 9.075 1.263 13.398 -0.0120 -0.3454 -0.1063 11529TIP3 OH291160 1.094 2.916 11.060 -0.7786 -0.7239 0.5374 11529TIP3 H191161 1.004 2.912 11.028 -1.2054 -0.1932 1.6041 11529TIP3 H291162 1.147 2.933 10.982 -1.8201 1.1056 0.1604 11530TIP3 OH291163 7.812 6.753 9.893 0.2146 -0.4115 0.3206 11530TIP3 H191164 7.892 6.769 9.944 1.7463 -1.2431 -1.6913 11530TIP3 H291165 7.841 6.698 9.820 -2.3812 -1.4140 -0.0462 11531TIP3 OH291166 2.802 6.518 13.542 0.9366 -0.6841 0.1804 11531TIP3 H191167 2.791 6.441 13.487 0.1704 -0.8345 0.5239 11531TIP3 H291168 2.839 6.585 13.483 2.1663 -1.4691 0.0288 11532TIP3 OH291169 4.094 4.297 9.636 -0.3522 0.0923 -0.0251 11532TIP3 H191170 4.069 4.205 9.647 -0.9029 0.3114 0.6302 11532TIP3 H291171 4.156 4.313 9.707 -0.4621 0.2944 0.0268 11533TIP3 OH291172 4.017 9.734 1.367 -0.1628 0.0379 -0.1433 11533TIP3 H191173 4.010 9.788 1.445 -0.2649 1.1111 -0.8682 11533TIP3 H291174 4.111 9.722 1.354 -0.0969 -3.2176 2.1368 11534TIP3 OH291175 8.777 10.555 11.122 -0.4012 0.6648 -0.8217 11534TIP3 H191176 8.704 10.493 11.124 0.1223 -0.1339 3.4033 11534TIP3 H291177 8.735 10.641 11.127 -1.0474 0.3982 -1.4228 11535TIP3 OH291178 11.571 0.553 9.334 0.1539 0.3338 0.7190 11535TIP3 H191179 11.482 0.587 9.338 0.1730 0.4785 0.1046 11535TIP3 H291180 11.619 0.618 9.282 0.7663 0.5630 1.5468 11536TIP3 OH291181 3.526 7.332 2.000 -0.1677 0.0741 0.0176 11536TIP3 H191182 3.618 7.338 1.974 -0.2102 -2.8117 -1.2300 11536TIP3 H291183 3.517 7.243 2.035 -2.3226 0.5509 0.8223 11537TIP3 OH291184 10.882 1.763 10.661 -0.1843 -0.4937 0.2212 11537TIP3 H191185 10.886 1.856 10.684 -0.1743 0.0154 -1.7081 11537TIP3 H291186 10.971 1.731 10.679 0.6865 0.5939 -1.8143 11538TIP3 OH291187 2.594 0.119 8.578 -0.2085 0.1140 -0.8848 11538TIP3 H191188 2.675 0.112 8.526 0.6758 -0.4882 0.5234 11538TIP3 H291189 2.592 0.211 8.605 0.4555 -0.0503 -0.2464 11539TIP3 OH291190 10.195 9.401 1.717 0.2123 0.0119 -0.1857 11539TIP3 H191191 10.214 9.372 1.806 -0.8570 -0.9405 -0.2480 11539TIP3 H291192 10.122 9.463 1.727 -0.9508 -1.2547 -0.5014 11540TIP3 OH291193 9.331 8.916 12.295 0.3990 -0.0833 0.0952 11540TIP3 H191194 9.408 8.929 12.239 0.5933 -2.8047 -0.4135 11540TIP3 H291195 9.277 8.854 12.246 -0.5039 -0.8080 1.9315 11541TIP3 OH291196 8.532 5.155 9.980 0.1880 0.2304 0.0996 11541TIP3 H191197 8.517 5.091 9.911 -1.1396 0.1307 0.4491 11541TIP3 H291198 8.623 5.181 9.969 1.3385 -2.9007 0.9244 11542TIP3 OH291199 2.400 8.578 9.629 -0.0795 0.0087 0.0315 11542TIP3 H191200 2.444 8.514 9.685 1.0920 -0.0305 -0.8977 11542TIP3 H291201 2.430 8.663 9.662 -0.5703 0.0371 0.4084 11543TIP3 OH291202 10.919 6.556 0.337 -0.0662 0.7951 -0.1669 11543TIP3 H191203 10.930 6.623 0.406 1.5954 0.1614 0.2317 11543TIP3 H291204 10.965 6.592 0.261 -0.2344 0.6485 -0.3391 11544TIP3 OH291205 2.984 2.181 1.096 0.5354 -0.8011 -0.1931 11544TIP3 H191206 2.898 2.144 1.075 0.4036 -0.0937 -0.9426 11544TIP3 H291207 3.045 2.134 1.040 0.7600 -1.8009 0.8398 11545TIP3 OH291208 0.936 10.856 0.020 0.1325 0.6107 -0.3994 11545TIP3 H191209 0.965 10.942 -0.009 0.9876 -0.2632 -2.2870 11545TIP3 H291210 1.015 10.803 0.024 -0.4971 -0.3588 -0.2265 11546TIP3 OH291211 5.399 1.397 12.839 0.1584 -0.5283 0.7780 11546TIP3 H191212 5.455 1.326 12.805 -1.3668 -1.0849 -0.7078 11546TIP3 H291213 5.399 1.463 12.771 -0.4667 -0.2467 1.0385 11547TIP3 OH291214 1.229 6.768 9.421 -0.6329 0.0148 0.5880 11547TIP3 H191215 1.309 6.820 9.423 -1.4988 1.5387 -1.3373 11547TIP3 H291216 1.160 6.827 9.451 -1.2681 -0.8231 0.8433 11548TIP3 OH291217 10.188 7.937 9.084 -0.0519 -0.3137 -0.0029 11548TIP3 H191218 10.224 7.878 9.017 -0.6820 -1.4457 0.6159 11548TIP3 H291219 10.211 8.025 9.054 -1.0001 -0.7347 -2.1037 11549TIP3 OH291220 3.319 7.542 0.198 -0.0528 -0.3081 -0.7837 11549TIP3 H191221 3.372 7.611 0.238 0.1174 -0.4331 -0.7944 11549TIP3 H291222 3.249 7.525 0.262 0.5408 -0.9078 -0.2804 11550TIP3 OH291223 2.819 11.178 1.284 1.0673 0.8085 0.3476 11550TIP3 H191224 2.902 11.192 1.238 0.4128 0.2606 -1.0887 11550TIP3 H291225 2.787 11.266 1.303 -0.0034 1.2722 -2.9014 11551TIP3 OH291226 1.216 4.542 11.750 0.3347 0.1003 0.5694 11551TIP3 H191227 1.225 4.626 11.793 0.5177 -0.0836 0.8955 11551TIP3 H291228 1.122 4.528 11.741 0.2873 -0.0843 1.3445 11552TIP3 OH291229 9.943 5.141 12.496 0.7287 0.4011 0.2663 11552TIP3 H191230 9.902 5.164 12.579 2.6144 1.2521 1.0120 11552TIP3 H291231 10.019 5.088 12.521 1.1878 0.4645 -0.9327 11553TIP3 OH291232 3.131 2.103 12.064 0.2176 0.3513 -0.2694 11553TIP3 H191233 3.038 2.093 12.084 0.5392 -0.2823 0.9645 11553TIP3 H291234 3.132 2.153 11.982 -1.2026 0.3730 -0.3000 11554TIP3 OH291235 2.454 3.699 1.792 0.4079 -0.4681 -0.0250 11554TIP3 H191236 2.480 3.637 1.859 1.9694 -0.6871 -0.7906 11554TIP3 H291237 2.516 3.772 1.800 0.6759 -0.5368 -1.2636 11555TIP3 OH291238 7.269 10.284 9.342 0.1347 -0.0061 0.5574 11555TIP3 H191239 7.283 10.203 9.292 0.1340 -0.6069 1.5122 11555TIP3 H291240 7.178 10.279 9.370 -0.1456 0.7876 -0.1541 11556TIP3 OH291241 8.262 1.770 8.360 -0.4033 0.1332 -0.5065 11556TIP3 H191242 8.280 1.702 8.295 2.5789 2.8506 -2.8376 11556TIP3 H291243 8.338 1.769 8.418 -0.3860 1.3895 -0.4849 11557TIP3 OH291244 6.721 0.881 12.598 -0.5285 0.5200 0.3221 11557TIP3 H191245 6.773 0.861 12.676 -0.7332 -0.6189 0.1848 11557TIP3 H291246 6.783 0.922 12.538 -0.3595 1.3782 1.0667 11558TIP3 OH291247 4.223 3.626 10.068 0.5827 0.2406 0.2043 11558TIP3 H191248 4.166 3.550 10.073 -3.1523 2.5953 -1.6659 11558TIP3 H291249 4.238 3.638 9.974 -1.7577 3.4853 0.0812 11559TIP3 OH291250 9.524 11.287 11.887 -0.0438 0.1880 -0.1076 11559TIP3 H191251 9.432 11.276 11.864 0.1484 0.3934 -1.0126 11559TIP3 H291252 9.524 11.362 11.947 -0.6336 -0.8161 1.2069 11560TIP3 OH291253 5.443 4.610 1.777 -0.1325 -0.8100 0.4166 11560TIP3 H191254 5.438 4.701 1.805 0.9005 -0.1800 -1.3077 11560TIP3 H291255 5.509 4.571 1.835 -0.3421 -0.3890 0.9479 11561TIP3 OH291256 4.210 5.126 12.115 0.3070 -0.5953 0.5459 11561TIP3 H191257 4.211 5.069 12.038 0.2767 -1.3158 1.0718 11561TIP3 H291258 4.131 5.101 12.163 -0.4179 0.7783 0.1461 11562TIP3 OH291259 10.068 4.070 8.120 0.0016 -0.1169 0.4075 11562TIP3 H191260 9.976 4.048 8.105 0.1636 1.1751 -3.5852 11562TIP3 H291261 10.073 4.164 8.103 2.1791 -0.3008 -0.3181 11563TIP3 OH291262 5.114 1.088 2.941 0.4479 -0.3056 -0.0600 11563TIP3 H191263 5.159 1.058 2.861 -0.4037 -2.0932 0.0785 11563TIP3 H291264 5.154 1.037 3.011 -0.0184 -0.0200 0.4165 11564TIP3 OH291265 2.239 7.963 10.128 -0.1552 0.1977 0.2739 11564TIP3 H191266 2.270 8.038 10.179 -0.7704 0.9427 -0.4173 11564TIP3 H291267 2.311 7.943 10.068 -0.1178 0.4562 0.2304 11565TIP3 OH291268 1.564 2.030 2.310 0.6097 -0.3627 -0.1201 11565TIP3 H191269 1.568 2.068 2.222 0.4616 1.2891 0.5528 11565TIP3 H291270 1.522 1.945 2.297 -1.5422 0.8181 -1.3493 11566TIP3 OH291271 1.099 11.414 11.535 0.4509 1.2242 0.0068 11566TIP3 H191272 1.152 11.471 11.590 -0.4126 0.5701 1.5529 11566TIP3 H291273 1.141 11.328 11.541 0.1131 1.0550 -0.0442 11567TIP3 OH291274 3.810 7.898 10.292 -0.6219 0.3349 -0.0647 11567TIP3 H191275 3.874 7.950 10.340 -0.4495 1.0717 -1.0529 11567TIP3 H291276 3.758 7.855 10.359 1.2539 -0.7201 0.7602 11568TIP3 OH291277 4.475 10.327 11.352 0.3091 -0.4328 0.7411 11568TIP3 H191278 4.565 10.301 11.331 0.3656 1.0171 -1.0734 11568TIP3 H291279 4.428 10.244 11.364 0.8129 -1.5056 -3.2188 11569TIP3 OH291280 11.544 1.886 12.364 0.4387 -0.1490 -0.0129 11569TIP3 H191281 11.459 1.844 12.356 0.9947 -1.3551 0.0114 11569TIP3 H291282 11.596 1.848 12.293 0.8959 0.7272 -0.1610 11570TIP3 OH291283 8.433 4.794 13.342 -0.1646 0.1310 -0.3259 11570TIP3 H191284 8.399 4.714 13.383 0.9133 0.1927 0.7625 11570TIP3 H291285 8.355 4.845 13.320 -0.8139 -0.0700 1.3656 11571TIP3 OH291286 6.540 8.339 1.293 0.0516 0.2198 -0.3665 11571TIP3 H191287 6.632 8.342 1.269 0.3492 -0.1673 0.6616 11571TIP3 H291288 6.537 8.374 1.382 -0.7048 -0.3525 -0.1529 11572TIP3 OH291289 4.622 3.647 8.743 0.2960 0.2881 0.4144 11572TIP3 H191290 4.527 3.651 8.751 0.3084 -1.3136 2.0048 11572TIP3 H291291 4.655 3.700 8.816 0.7059 2.3451 -1.1654 11573TIP3 OH291292 9.687 11.411 10.067 -0.5307 -0.1112 -0.1082 11573TIP3 H191293 9.740 11.385 9.992 -1.4507 -3.2677 0.2193 11573TIP3 H291294 9.625 11.475 10.030 -0.0950 -0.5582 -1.7225 11574TIP3 OH291295 5.778 8.988 13.229 -0.0049 0.1111 0.1966 11574TIP3 H191296 5.689 8.983 13.192 0.4219 0.2277 -0.8938 11574TIP3 H291297 5.832 9.019 13.156 1.4356 -2.6711 -0.0469 11575TIP3 OH291298 6.208 9.865 10.388 -0.0145 -0.0672 -0.2162 11575TIP3 H191299 6.215 9.955 10.356 0.7256 -0.1099 -0.1924 11575TIP3 H291300 6.298 9.838 10.404 -0.3211 -0.0674 1.8539 11576TIP3 OH291301 11.268 8.259 0.251 -0.0540 -0.4821 -0.0272 11576TIP3 H191302 11.350 8.305 0.268 -0.3244 -0.1101 0.2767 11576TIP3 H291303 11.290 8.196 0.182 0.5570 -0.5913 0.2558 11577TIP3 OH291304 1.110 0.282 13.056 0.0127 -0.0291 -0.4294 11577TIP3 H191305 1.111 0.373 13.085 2.6672 -0.4641 1.1413 11577TIP3 H291306 1.158 0.234 13.123 -0.2140 -2.3927 -1.8312 11578TIP3 OH291307 4.381 0.329 0.370 -0.1660 0.5576 -0.2444 11578TIP3 H191308 4.423 0.295 0.449 -0.6778 0.4828 -0.0036 11578TIP3 H291309 4.410 0.269 0.300 -0.2318 0.2394 -0.0013 11579TIP3 OH291310 0.277 8.294 4.866 -0.8433 0.3485 0.3725 11579TIP3 H191311 0.272 8.201 4.889 0.3662 -0.0317 -0.7387 11579TIP3 H291312 0.304 8.294 4.774 0.0336 1.7997 0.6042 11580TIP3 OH291313 4.355 5.475 8.653 -0.6430 0.0613 -0.8098 11580TIP3 H191314 4.406 5.504 8.729 -2.1946 0.9375 -0.0479 11580TIP3 H291315 4.421 5.446 8.590 0.6736 -2.2294 1.4076 11581TIP3 OH291316 5.352 1.996 2.084 0.3182 -0.4153 0.5083 11581TIP3 H191317 5.414 2.068 2.097 0.0925 -0.1730 0.2679 11581TIP3 H291318 5.322 1.974 2.172 1.0030 -0.7673 0.6609 11582TIP3 OH291319 3.068 11.017 0.710 -0.5019 0.2736 0.2237 11582TIP3 H191320 3.007 10.965 0.657 -1.3196 -0.0356 1.4266 11582TIP3 H291321 3.141 10.958 0.726 -0.4805 0.1987 -0.1334 11583TIP3 OH291322 11.597 10.807 1.501 0.3658 -0.1471 -0.1220 11583TIP3 H191323 11.527 10.851 1.451 0.3877 1.0184 0.8413 11583TIP3 H291324 11.669 10.801 1.439 0.1955 0.7668 -0.4333 11584TIP3 OH291325 6.304 2.044 9.515 -0.3766 0.7900 -0.0930 11584TIP3 H191326 6.382 2.032 9.460 -1.6157 -0.4431 -1.7044 11584TIP3 H291327 6.248 1.969 9.494 -1.4616 0.9415 1.9910 11585TIP3 OH291328 5.413 10.918 11.662 0.0429 -0.1195 0.1069 11585TIP3 H191329 5.358 10.851 11.703 1.5325 -2.0861 -0.9017 11585TIP3 H291330 5.478 10.868 11.613 -0.5840 2.0373 -3.2797 11586TIP3 OH291331 10.559 4.455 10.081 -0.0916 -0.2071 -0.0058 11586TIP3 H191332 10.590 4.447 9.991 1.8341 0.2077 0.5906 11586TIP3 H291333 10.524 4.369 10.101 1.1884 -0.8861 -0.5534 11587TIP3 OH291334 3.275 10.690 3.673 -0.3105 0.0696 -0.6267 11587TIP3 H191335 3.265 10.784 3.660 -1.8711 -0.1117 -0.9949 11587TIP3 H291336 3.254 10.676 3.766 -0.6927 0.0262 -0.7165 11588TIP3 OH291337 4.424 8.412 11.014 -0.0500 0.4475 -0.4917 11588TIP3 H191338 4.421 8.415 10.919 -1.0356 -0.9192 -0.5398 11588TIP3 H291339 4.387 8.326 11.036 2.9439 -0.6013 1.0025 11589TIP3 OH291340 6.748 3.567 11.291 0.7720 -0.5666 -0.6550 11589TIP3 H191341 6.743 3.662 11.279 -0.3511 -0.6443 -0.8898 11589TIP3 H291342 6.676 3.546 11.350 0.4257 -1.3951 -1.3581 11590TIP3 OH291343 5.600 0.691 1.802 -0.2096 0.0676 0.0435 11590TIP3 H191344 5.509 0.720 1.805 -0.1138 0.3441 0.3733 11590TIP3 H291345 5.596 0.605 1.761 -0.6190 0.0741 0.0623 11591TIP3 OH291346 2.122 4.779 10.938 -0.4875 -0.5494 0.0794 11591TIP3 H191347 2.162 4.789 10.851 2.4654 -1.2332 1.2606 11591TIP3 H291348 2.163 4.702 10.975 -0.8025 0.3829 2.5517 11592TIP3 OH291349 0.063 9.049 9.134 -0.0536 -0.6183 0.6300 11592TIP3 H191350 0.151 9.016 9.153 -0.1682 0.4989 3.6158 11592TIP3 H291351 0.076 9.108 9.059 0.8107 -3.9724 -2.1365 11593TIP3 OH291352 5.210 0.949 10.113 -0.4599 -0.8204 -0.2351 11593TIP3 H191353 5.301 0.929 10.091 0.1338 2.4293 -1.2877 11593TIP3 H291354 5.212 0.972 10.206 -0.6342 -2.6063 0.2460 11594TIP3 OH291355 3.141 8.623 9.795 -0.0787 0.2605 -0.3783 11594TIP3 H191356 3.222 8.578 9.818 -0.8906 0.0314 2.3466 11594TIP3 H291357 3.118 8.673 9.873 -1.0606 2.6566 -2.1085 11595TIP3 OH291358 5.477 0.524 12.967 -0.0499 -0.0671 0.0432 11595TIP3 H191359 5.387 0.539 12.938 0.6340 -1.0372 -2.9493 11595TIP3 H291360 5.520 0.610 12.959 -0.4797 0.1996 0.5832 11596TIP3 OH291361 9.097 2.984 3.901 0.5282 0.0168 0.5843 11596TIP3 H191362 9.186 2.992 3.867 0.2566 0.8113 0.0264 11596TIP3 H291363 9.107 2.947 3.988 1.3618 -0.4532 0.2944 11597TIP3 OH291364 4.701 9.760 9.563 0.3326 -0.0154 -0.0558 11597TIP3 H191365 4.744 9.748 9.478 0.1562 0.1575 -0.1718 11597TIP3 H291366 4.772 9.764 9.626 0.4446 -0.6103 -0.1369 11598TIP3 OH291367 1.565 9.097 1.748 0.2323 -0.4913 -0.0937 11598TIP3 H191368 1.609 9.093 1.833 1.2920 1.7215 -0.4621 11598TIP3 H291369 1.478 9.132 1.768 0.7721 0.8244 0.0237 11599TIP3 OH291370 11.187 1.455 0.296 -0.1544 -0.2086 0.6616 11599TIP3 H191371 11.260 1.415 0.343 0.3995 0.1228 0.1051 11599TIP3 H291372 11.132 1.381 0.270 1.7927 -0.8838 -1.9566 11600TIP3 OH291373 5.977 6.362 2.313 -0.2308 0.0884 0.6001 11600TIP3 H191374 6.016 6.276 2.296 0.4540 0.4315 0.4072 11600TIP3 H291375 5.883 6.344 2.320 -0.0333 -0.7902 1.3047 11601TIP3 OH291376 7.618 8.555 0.790 0.7974 0.1611 -0.2860 11601TIP3 H191377 7.615 8.610 0.868 1.8233 -1.6217 1.1057 11601TIP3 H291378 7.526 8.540 0.768 0.2737 -1.7913 2.5498 11602TIP3 OH291379 2.650 10.198 0.538 -0.2746 -0.4331 0.2722 11602TIP3 H191380 2.558 10.217 0.518 -1.1242 -4.3760 -0.4543 11602TIP3 H291381 2.648 10.167 0.629 0.8405 1.5944 1.0647 11603TIP3 OH291382 1.516 3.629 1.775 -0.4071 -0.0920 0.0700 11603TIP3 H191383 1.445 3.576 1.810 -0.4297 2.0968 3.9105 11603TIP3 H291384 1.588 3.616 1.837 1.5526 0.0220 -2.0668 11604TIP3 OH291385 3.745 6.112 0.659 0.1953 -0.2793 -0.8487 11604TIP3 H191386 3.811 6.075 0.600 -1.5295 -0.4863 -2.7614 11604TIP3 H291387 3.695 6.037 0.689 -0.2867 0.0329 -0.8620 11605TIP3 OH291388 4.703 6.755 8.983 -0.7105 0.0317 -0.3661 11605TIP3 H191389 4.772 6.822 8.982 -1.1444 0.4775 -0.7114 11605TIP3 H291390 4.643 6.781 8.914 -0.1854 -1.4780 -1.4621 11606TIP3 OH291391 7.040 2.883 2.786 -0.0154 -0.0342 0.2346 11606TIP3 H191392 7.107 2.898 2.853 -0.0685 1.8996 -0.0741 11606TIP3 H291393 7.090 2.870 2.705 0.0134 -0.6246 0.3435 11607TIP3 OH291394 3.473 1.230 12.404 0.0125 -0.3522 0.0261 11607TIP3 H191395 3.486 1.182 12.322 -0.0323 -0.3596 0.0239 11607TIP3 H291396 3.521 1.178 12.469 2.6596 1.2408 -0.5074 11608TIP3 OH291397 4.490 4.261 11.638 0.4836 -0.1083 -0.2004 11608TIP3 H191398 4.438 4.306 11.705 -0.1982 0.6615 -1.2197 11608TIP3 H291399 4.557 4.325 11.613 1.9769 -1.0936 1.1069 11609TIP3 OH291400 1.009 11.406 12.473 -0.0700 0.2619 0.1453 11609TIP3 H191401 0.933 11.351 12.493 -0.0156 0.2812 0.4055 11609TIP3 H291402 0.975 11.474 12.415 0.0023 -0.4610 -0.7676 11610TIP3 OH291403 3.400 4.423 2.901 -0.1987 0.7971 0.1399 11610TIP3 H191404 3.342 4.421 2.977 -0.6929 0.7551 -0.2340 11610TIP3 H291405 3.423 4.331 2.886 1.6866 0.9768 1.5730 11611TIP3 OH291406 8.686 10.226 9.870 0.6828 -0.5258 0.3624 11611TIP3 H191407 8.680 10.235 9.965 1.6423 0.6893 0.3210 11611TIP3 H291408 8.626 10.292 9.835 3.1529 1.7684 0.1295 11612TIP3 OH291409 3.285 8.025 11.177 -0.4747 0.0158 0.2407 11612TIP3 H191410 3.297 8.012 11.083 0.0083 0.8900 0.1676 11612TIP3 H291411 3.230 7.952 11.204 -1.2827 0.1723 -0.8686 11613TIP3 OH291412 0.902 5.549 0.247 -0.6209 0.1466 -0.3388 11613TIP3 H191413 0.903 5.637 0.211 -0.9348 0.3203 0.0650 11613TIP3 H291414 0.973 5.503 0.202 -1.8950 -0.0755 -2.1982 11614TIP3 OH291415 2.812 5.426 12.083 0.1488 -0.2287 -0.0842 11614TIP3 H191416 2.771 5.445 11.998 1.0503 -1.9416 -0.9419 11614TIP3 H291417 2.879 5.494 12.092 0.5097 -0.4326 -1.0857 11615TIP3 OH291418 2.230 7.533 13.531 -0.0574 -0.0223 -0.0298 11615TIP3 H191419 2.148 7.569 13.563 0.3623 -0.5757 1.8251 11615TIP3 H291420 2.291 7.543 13.605 1.2086 -0.6840 -0.9415 11616TIP3 OH291421 2.105 2.982 10.061 0.1390 0.2112 0.2899 11616TIP3 H191422 2.141 2.903 10.021 1.4663 1.0345 -0.2076 11616TIP3 H291423 2.132 3.053 10.002 -4.7513 0.7002 -1.8616 11617TIP3 OH291424 2.843 5.719 10.355 -0.2155 0.0076 -0.2103 11617TIP3 H191425 2.842 5.732 10.260 1.6538 -2.3109 -0.6174 11617TIP3 H291426 2.896 5.792 10.388 -0.6296 0.6632 -0.9327 11618TIP3 OH291427 10.264 11.127 9.448 -0.6719 0.5212 -0.4906 11618TIP3 H191428 10.182 11.134 9.497 -0.1464 0.5850 0.3953 11618TIP3 H291429 10.318 11.198 9.481 0.3147 -0.4516 0.0487 11619TIP3 OH291430 1.319 7.909 9.281 0.5984 0.0331 0.5591 11619TIP3 H191431 1.251 7.976 9.281 2.3332 1.9105 0.6630 11619TIP3 H291432 1.351 7.906 9.191 0.9384 -0.2057 0.6819 11620TIP3 OH291433 0.159 9.106 10.162 -0.2957 0.0038 -0.2140 11620TIP3 H191434 0.230 9.054 10.125 -2.0319 -1.9409 -1.0413 11620TIP3 H291435 0.107 9.043 10.212 -1.4078 1.3600 0.4090 11621TIP3 OH291436 10.138 0.871 9.698 -0.2715 0.3376 -0.2997 11621TIP3 H191437 10.115 0.914 9.616 -2.3020 -1.2626 -0.6552 11621TIP3 H291438 10.167 0.784 9.671 0.7040 0.3731 0.5938 11622TIP3 OH291439 3.142 9.460 0.043 0.2598 -0.1342 0.4078 11622TIP3 H191440 3.118 9.545 0.080 1.4149 0.1045 0.6452 11622TIP3 H291441 3.224 9.436 0.088 -1.6251 -2.8937 2.7527 11623TIP3 OH291442 8.136 6.165 2.751 0.1514 0.3481 -0.3037 11623TIP3 H191443 8.120 6.160 2.845 -1.0700 -0.8142 -0.5327 11623TIP3 H291444 8.084 6.239 2.721 -1.0083 -0.4450 -0.3162 11624TIP3 OH291445 7.338 3.093 11.477 0.1244 0.1190 0.5416 11624TIP3 H191446 7.370 3.179 11.448 0.5001 -0.3401 -0.4606 11624TIP3 H291447 7.243 3.098 11.467 0.2824 -0.5681 -2.5710 11625TIP3 OH291448 1.204 4.985 13.218 0.3291 -0.2370 1.1213 11625TIP3 H191449 1.219 4.947 13.305 1.3121 0.0369 1.0851 11625TIP3 H291450 1.278 5.046 13.206 0.2150 -0.2938 0.0830 11626TIP3 OH291451 10.377 10.153 9.619 -0.2470 0.0720 -1.0043 11626TIP3 H191452 10.445 10.101 9.662 0.2207 1.8269 0.4991 11626TIP3 H291453 10.329 10.194 9.691 0.4300 2.9606 -2.0749 11627TIP3 OH291454 10.511 0.248 11.673 -0.1007 -0.0884 -0.5309 11627TIP3 H191455 10.539 0.328 11.718 1.3157 -1.3700 0.9795 11627TIP3 H291456 10.532 0.263 11.581 1.1369 0.8564 -0.1143 11628TIP3 OH291457 5.572 8.620 12.022 0.2714 0.5943 0.1451 11628TIP3 H191458 5.489 8.649 12.060 0.1370 0.5221 -0.0917 11628TIP3 H291459 5.639 8.673 12.066 0.3417 -1.0769 2.1677 11629TIP3 OH291460 4.415 2.991 8.545 0.1935 0.2567 0.1310 11629TIP3 H191461 4.389 2.945 8.625 0.3706 0.2934 0.2108 11629TIP3 H291462 4.345 3.053 8.528 -1.8064 -2.3245 -1.8677 11630TIP3 OH291463 5.900 7.533 2.784 0.1018 -0.1225 0.6019 11630TIP3 H191464 5.861 7.620 2.777 -0.5590 -0.4830 -0.4582 11630TIP3 H291465 5.859 7.483 2.714 -0.1959 -1.5500 1.7530 11631TIP3 OH291466 5.105 2.897 10.604 0.3709 -0.0619 -0.1511 11631TIP3 H191467 5.154 2.976 10.628 0.2218 0.2776 -0.9237 11631TIP3 H291468 5.156 2.825 10.638 0.0377 0.4038 1.4149 11632TIP3 OH291469 1.033 8.435 9.772 -0.0469 0.1129 0.1941 11632TIP3 H191470 0.974 8.364 9.795 -0.8552 0.7943 0.2956 11632TIP3 H291471 1.120 8.402 9.791 -0.5297 -0.1399 2.1527 11633TIP3 OH291472 4.545 7.304 11.519 0.0556 -0.0032 0.0844 11633TIP3 H191473 4.470 7.359 11.541 0.6938 0.3556 1.4482 11633TIP3 H291474 4.526 7.220 11.562 0.6893 0.2688 0.9050 11634TIP3 OH291475 9.170 6.507 1.414 -0.0860 0.2367 0.2128 11634TIP3 H191476 9.185 6.595 1.447 -1.3956 0.7771 -0.5671 11634TIP3 H291477 9.091 6.476 1.460 -1.4279 0.6758 -1.6837 11635TIP3 OH291478 9.930 5.783 9.588 0.3586 0.1192 0.3111 11635TIP3 H191479 9.840 5.755 9.568 0.0540 0.8651 0.5709 11635TIP3 H291480 9.939 5.867 9.542 0.2474 0.9869 1.8047 11636TIP3 OH291481 7.741 2.651 0.298 0.5232 -0.2250 -0.0469 11636TIP3 H191482 7.834 2.669 0.283 1.0152 -1.3176 1.4574 11636TIP3 H291483 7.699 2.737 0.296 1.7427 0.4019 0.3857 11637TIP3 OH291484 1.516 10.003 2.516 -0.7345 0.4824 -0.1001 11637TIP3 H191485 1.440 9.974 2.566 0.3428 -1.3864 0.5371 11637TIP3 H291486 1.567 10.055 2.578 0.5300 -1.7164 0.8106 11638TIP3 OH291487 5.127 9.720 12.552 -0.1820 0.0830 0.4885 11638TIP3 H191488 5.066 9.742 12.482 -0.8040 0.0650 1.0167 11638TIP3 H291489 5.072 9.687 12.623 0.5092 -0.6722 0.6913 11639TIP3 OH291490 5.770 2.780 11.236 -0.2424 -0.2838 0.7550 11639TIP3 H191491 5.774 2.840 11.310 0.7214 0.1041 0.4061 11639TIP3 H291492 5.733 2.831 11.164 2.7987 0.7199 -0.2454 11640TIP3 OH291493 1.252 1.237 3.717 -0.3140 0.4131 0.0126 11640TIP3 H191494 1.173 1.211 3.764 0.9093 -0.5377 1.6433 11640TIP3 H291495 1.247 1.188 3.634 -1.6038 0.6780 -0.0866 11641TIP3 OH291496 10.281 8.968 9.637 -0.7308 -0.5952 -0.2078 11641TIP3 H191497 10.242 8.883 9.658 -0.6989 -0.5738 -0.0586 11641TIP3 H291498 10.336 8.952 9.560 -0.5908 -0.7461 -0.0766 11642TIP3 OH291499 4.632 3.903 8.895 -0.2429 0.2313 0.3715 11642TIP3 H191500 4.627 3.904 8.990 1.4513 2.1643 0.5060 11642TIP3 H291501 4.720 3.935 8.875 -1.2772 1.9909 -1.8553 11643TIP3 OH291502 6.321 5.575 10.836 0.4206 -0.1417 0.1785 11643TIP3 H191503 6.244 5.522 10.852 -1.0381 1.7284 -0.2578 11643TIP3 H291504 6.296 5.634 10.765 1.1010 2.5627 1.9760 11644TIP3 OH291505 10.177 6.705 4.172 -0.1844 0.0711 -0.3762 11644TIP3 H191506 10.093 6.672 4.140 -0.7977 0.8280 0.3992 11644TIP3 H291507 10.190 6.659 4.255 -1.4378 2.2507 1.1160 11645TIP3 OH291508 0.313 10.998 12.440 -0.7702 0.1510 -0.1138 11645TIP3 H191509 0.387 10.957 12.485 -0.5102 0.9202 0.1630 11645TIP3 H291510 0.248 10.928 12.435 0.5765 -1.0945 -1.8941 11646TIP3 OH291511 0.779 3.523 10.847 -0.2427 -0.0019 0.5082 11646TIP3 H191512 0.816 3.452 10.899 0.5035 1.1477 1.6203 11646TIP3 H291513 0.767 3.595 10.910 1.1371 1.6114 -0.9744 11647TIP3 OH291514 2.820 8.512 0.965 0.9509 0.1533 0.2139 11647TIP3 H191515 2.733 8.481 0.990 0.1002 2.2380 0.0645 11647TIP3 H291516 2.847 8.453 0.895 -1.4336 0.8759 -1.4355 11648TIP3 OH291517 5.680 8.776 13.566 -0.0172 -0.1547 0.0084 11648TIP3 H191518 5.740 8.843 13.532 0.0572 -0.4273 -0.4170 11648TIP3 H291519 5.729 8.734 13.636 0.8415 -1.2713 -1.2104 11649TIP3 OH291520 6.761 3.690 10.177 0.3380 -0.1312 0.3667 11649TIP3 H191521 6.826 3.619 10.185 1.2662 0.5921 -0.4940 11649TIP3 H291522 6.740 3.712 10.268 0.6857 -0.9283 0.6582 11650TIP3 OH291523 7.844 4.649 0.192 0.2405 0.4285 0.7739 11650TIP3 H191524 7.914 4.612 0.246 -0.2060 0.3419 1.3057 11650TIP3 H291525 7.816 4.577 0.136 2.2041 1.0825 -1.2057 11651TIP3 OH291526 6.737 4.769 1.632 0.4392 0.0763 -0.0101 11651TIP3 H191527 6.749 4.804 1.544 -2.0369 0.1674 -0.3851 11651TIP3 H291528 6.655 4.807 1.662 -0.5158 -2.5383 0.9997 11652TIP3 OH291529 3.927 6.006 0.048 0.3579 0.6304 -0.4040 11652TIP3 H191530 3.890 5.971 -0.034 -0.1412 2.1247 -0.8445 11652TIP3 H291531 4.016 6.030 0.026 0.7954 -0.5465 -0.0256 11653TIP3 OH291532 2.993 3.981 1.585 0.1933 0.1980 0.0145 11653TIP3 H191533 3.007 3.963 1.678 -1.2267 -0.1738 0.1844 11653TIP3 H291534 2.995 4.076 1.578 2.4190 0.1918 0.0360 11654TIP3 OH291535 0.869 2.178 0.581 0.4809 0.3175 0.1164 11654TIP3 H191536 0.870 2.110 0.514 2.6895 -0.3963 0.7997 11654TIP3 H291537 0.924 2.248 0.545 -1.2578 1.5442 -0.3110 11655TIP3 OH291538 5.761 4.212 3.257 0.0191 0.2890 0.3183 11655TIP3 H191539 5.729 4.186 3.343 -1.0012 0.5187 0.0261 11655TIP3 H291540 5.809 4.136 3.224 0.9667 0.4226 1.3367 11656TIP3 OH291541 4.443 7.965 11.601 0.4906 -0.4148 0.2254 11656TIP3 H191542 4.401 7.878 11.597 2.6293 -1.4999 0.0887 11656TIP3 H291543 4.483 7.968 11.688 2.5062 -0.6435 -0.6377 11657TIP3 OH291544 3.327 5.486 11.031 0.5398 0.8889 0.3978 11657TIP3 H191545 3.376 5.551 10.982 0.6521 1.0084 0.6699 11657TIP3 H291546 3.376 5.405 11.019 1.4586 1.2320 1.6213 11658TIP3 OH291547 3.124 0.788 12.653 0.4028 -0.2854 0.1505 11658TIP3 H191548 3.030 0.779 12.641 0.5740 -0.7550 -1.0135 11658TIP3 H291549 3.143 0.879 12.632 0.3222 -0.4174 -0.5023 11659TIP3 OH291550 9.313 3.442 9.504 0.6589 0.3841 0.3450 11659TIP3 H191551 9.266 3.471 9.582 2.8064 2.1980 1.1051 11659TIP3 H291552 9.319 3.347 9.513 0.3904 0.5084 2.1365 11660TIP3 OH291553 1.908 7.112 9.699 0.1897 0.2814 0.3745 11660TIP3 H191554 1.890 7.085 9.789 -2.1756 2.2065 0.5827 11660TIP3 H291555 1.989 7.162 9.705 0.8100 -0.7886 1.1679 11661TIP3 OH291556 6.677 3.571 3.860 -0.4483 0.0879 0.1521 11661TIP3 H191557 6.727 3.599 3.937 -0.0820 -0.4923 0.1318 11661TIP3 H291558 6.684 3.476 3.860 -0.6913 0.0655 -0.4378 11662TIP3 OH291559 9.918 9.812 13.519 -1.3893 0.6642 -0.0572 11662TIP3 H191560 9.973 9.889 13.511 -1.0631 0.3510 -1.0211 11662TIP3 H291561 9.976 9.739 13.497 -2.3460 0.3907 -1.9011 11663TIP3 OH291562 1.238 0.372 12.058 -0.4323 0.4514 -0.1906 11663TIP3 H191563 1.244 0.286 12.016 -0.8719 0.4350 -0.2264 11663TIP3 H291564 1.305 0.371 12.126 -1.0482 -0.2683 0.4247 11664TIP3 OH291565 4.084 9.047 11.942 -0.2556 -0.7892 0.0753 11664TIP3 H191566 4.135 9.126 11.925 1.2401 -1.4623 1.1297 11664TIP3 H291567 4.117 9.016 12.027 -2.0318 -1.6019 0.5040 11665TIP3 OH291568 1.673 3.181 0.403 0.2587 0.0101 0.0109 11665TIP3 H191569 1.597 3.126 0.381 1.1968 -1.3971 0.1617 11665TIP3 H291570 1.733 3.169 0.330 -0.4920 2.8780 -1.2316 11666TIP3 OH291571 1.345 8.370 2.208 0.3112 -0.3683 -0.3807 11666TIP3 H191572 1.321 8.361 2.116 0.2976 0.9344 -0.5346 11666TIP3 H291573 1.403 8.447 2.210 1.7238 -1.4091 0.4524 11667TIP3 OH291574 1.192 2.495 9.087 0.1006 0.8954 0.1480 11667TIP3 H191575 1.240 2.542 9.019 0.2471 -0.2069 -0.5404 11667TIP3 H291576 1.233 2.522 9.169 3.1011 -1.2405 -0.4753 11668TIP3 OH291577 4.647 3.682 10.674 -0.9722 0.2769 -0.1753 11668TIP3 H191578 4.681 3.766 10.706 0.0396 -0.3877 0.5574 11668TIP3 H291579 4.694 3.616 10.726 -3.0073 -0.7102 0.5129 11669TIP3 OH291580 10.317 5.967 2.690 -0.0274 -0.6307 -0.7097 11669TIP3 H191581 10.280 5.898 2.745 1.8624 -1.8209 -0.8261 11669TIP3 H291582 10.386 6.006 2.743 -0.3531 0.4472 -1.0542 11670TIP3 OH291583 3.731 2.015 2.117 0.8822 -0.7525 0.3554 11670TIP3 H191584 3.718 2.110 2.121 -0.7322 -0.9517 0.7615 11670TIP3 H291585 3.682 1.981 2.192 0.7403 -1.9623 -0.2635 11671TIP3 OH291586 0.096 7.892 13.352 -0.6458 0.1083 -0.0322 11671TIP3 H191587 0.149 7.875 13.274 1.0572 -0.0099 1.0968 11671TIP3 H291588 0.006 7.894 13.320 0.0450 0.5924 -2.0787 11672TIP3 OH291589 6.025 10.634 0.686 1.1639 0.3566 0.6794 11672TIP3 H191590 6.105 10.649 0.737 1.1974 -2.0697 1.5051 11672TIP3 H291591 6.057 10.611 0.599 1.4727 -1.1484 1.1480 11673TIP3 OH291592 10.826 8.778 0.178 -0.4008 -0.1543 -0.4833 11673TIP3 H191593 10.843 8.861 0.134 -2.0195 -0.3095 -1.4795 11673TIP3 H291594 10.906 8.727 0.164 0.4774 1.1005 -0.1492 11674TIP3 OH291595 6.371 2.414 13.401 0.3346 -0.6287 0.0387 11674TIP3 H191596 6.415 2.362 13.334 0.2776 0.4424 -0.8417 11674TIP3 H291597 6.290 2.444 13.359 -0.7344 -1.6250 1.2575 11675TIP3 OH291598 2.527 7.345 10.255 0.0187 -0.3785 0.2123 11675TIP3 H191599 2.486 7.275 10.307 0.1238 0.6013 1.6732 11675TIP3 H291600 2.621 7.330 10.265 0.0405 -0.5264 -0.1908 11676TIP3 OH291601 6.130 8.011 4.293 0.2510 0.6794 -0.3956 11676TIP3 H191602 6.168 8.094 4.265 -0.3461 0.8277 -0.7909 11676TIP3 H291603 6.040 8.015 4.262 0.0773 0.0920 0.0191 11677TIP3 OH291604 6.787 2.182 12.096 -0.4736 -0.3505 -0.1928 11677TIP3 H191605 6.842 2.260 12.084 1.4804 -1.4430 1.1579 11677TIP3 H291606 6.783 2.142 12.009 0.6479 -0.0694 -0.3951 11678TIP3 OH291607 8.555 3.228 1.735 -0.1379 -0.0763 -0.2896 11678TIP3 H191608 8.584 3.170 1.665 2.5645 -0.6823 1.2012 11678TIP3 H291609 8.634 3.245 1.786 -1.6893 1.6134 1.7164 11679TIP3 OH291610 4.437 3.018 11.106 0.2832 -0.2793 0.1008 11679TIP3 H191611 4.432 2.977 11.020 -0.6169 0.8077 -0.3901 11679TIP3 H291612 4.361 2.986 11.153 -0.2026 0.4725 -0.1460 11680TIP3 OH291613 3.512 1.485 11.058 -0.1032 0.5505 0.2426 11680TIP3 H191614 3.443 1.546 11.031 -0.0737 0.1025 -0.8871 11680TIP3 H291615 3.473 1.398 11.048 0.3264 0.3294 0.4719 11681TIP3 OH291616 5.567 9.902 9.990 0.2270 -0.0492 -0.0741 11681TIP3 H191617 5.531 9.983 9.954 2.5745 0.0445 -2.4999 11681TIP3 H291618 5.508 9.833 9.957 -0.1409 0.4276 -0.4263 11682TIP3 OH291619 8.332 9.537 10.257 -0.0024 0.2107 0.6986 11682TIP3 H191620 8.351 9.456 10.211 -1.1470 0.5089 -0.3479 11682TIP3 H291621 8.312 9.600 10.188 -2.3105 0.5302 1.5504 11683TIP3 OH291622 2.023 1.021 9.914 0.4389 -0.2310 -0.4075 11683TIP3 H191623 2.004 1.008 10.007 0.7038 -1.5605 -0.5113 11683TIP3 H291624 2.038 1.115 9.905 -0.4659 0.0503 0.7213 11684TIP3 OH291625 2.058 1.683 9.806 0.4672 0.3148 0.2641 11684TIP3 H191626 2.104 1.743 9.865 -0.1907 1.3591 -0.2634 11684TIP3 H291627 1.978 1.729 9.782 1.0079 0.2208 -1.9767 11685TIP3 OH291628 1.535 7.528 9.028 0.1592 -0.5919 0.1623 11685TIP3 H191629 1.499 7.468 8.962 1.3210 -1.0302 -0.0954 11685TIP3 H291630 1.614 7.484 9.060 -0.4100 -0.4187 1.9206 11686TIP3 OH291631 10.685 9.618 1.170 -0.5475 -0.2589 -0.1808 11686TIP3 H191632 10.692 9.671 1.250 -0.3978 -0.8206 0.1829 11686TIP3 H291633 10.768 9.634 1.124 -0.7249 0.2356 -0.3370 11687TIP3 OH291634 9.163 5.431 8.346 0.2826 -0.6408 -0.0567 11687TIP3 H191635 9.109 5.394 8.416 0.8448 -1.2427 0.0708 11687TIP3 H291636 9.175 5.522 8.370 -1.6936 -0.1645 -0.7204 11688TIP3 OH291637 5.458 4.066 8.560 -0.2813 -0.0919 -0.3828 11688TIP3 H191638 5.474 4.057 8.466 0.2485 0.2370 -0.3280 11688TIP3 H291639 5.429 4.156 8.572 1.6298 0.5059 0.0178 11689TIP3 OH291640 10.052 5.643 0.719 -0.4848 0.1732 -0.2645 11689TIP3 H191641 10.146 5.656 0.705 0.0018 -2.6233 -0.1624 11689TIP3 H291642 10.048 5.570 0.782 -2.7386 1.9880 1.8800 11690TIP3 OH291643 4.804 4.997 3.380 -0.1586 -0.0055 0.4586 11690TIP3 H191644 4.715 5.029 3.366 -0.5164 -0.7463 0.9322 11690TIP3 H291645 4.850 5.017 3.299 -0.4090 1.4993 0.6700 11691TIP3 OH291646 4.654 7.547 12.062 -0.1958 -0.1536 -0.0164 11691TIP3 H191647 4.655 7.490 11.986 1.3470 -1.4341 0.8898 11691TIP3 H291648 4.656 7.487 12.137 -1.5982 1.0570 1.0677 11692TIP3 OH291649 4.018 5.045 11.764 0.2991 0.2664 -0.3524 11692TIP3 H191650 3.943 5.104 11.769 -0.3371 -0.4912 -0.7000 11692TIP3 H291651 4.085 5.087 11.818 0.4818 2.1652 -1.9029 11693TIP3 OH291652 4.576 4.651 4.956 0.1225 0.4286 1.1367 11693TIP3 H191653 4.597 4.715 5.023 -2.0857 1.4303 0.9670 11693TIP3 H291654 4.523 4.699 4.893 -1.7788 -1.5726 1.0787 11694TIP3 OH291655 2.221 8.122 11.735 -0.1627 -0.0529 -0.7868 11694TIP3 H191656 2.258 8.051 11.786 -1.9662 -0.6229 -0.1943 11694TIP3 H291657 2.286 8.192 11.740 0.8743 -1.0377 0.0515 11695TIP3 OH291658 4.362 2.367 4.223 0.0109 -0.3755 -0.5754 11695TIP3 H191659 4.427 2.297 4.228 -0.1529 -0.5156 -0.3642 11695TIP3 H291660 4.364 2.409 4.308 0.9554 0.6635 -1.0858 11696TIP3 OH291661 1.431 3.076 11.263 -0.2349 -0.7986 0.1335 11696TIP3 H191662 1.354 3.125 11.235 0.3385 0.3280 0.4650 11696TIP3 H291663 1.435 3.090 11.358 1.1369 0.2949 -0.0585 11697TIP3 OH291664 4.785 7.479 0.412 -0.8972 0.1825 0.5155 11697TIP3 H191665 4.794 7.542 0.341 0.3221 0.9713 1.3342 11697TIP3 H291666 4.714 7.514 0.466 -0.4245 0.7078 0.8042 11698TIP3 OH291667 3.382 7.411 10.767 -0.1276 -0.0916 -0.4113 11698TIP3 H191668 3.439 7.470 10.816 -1.2828 1.0258 -0.3506 11698TIP3 H291669 3.435 7.383 10.692 1.5914 -1.6720 1.2800 11699TIP3 OH291670 10.344 3.918 11.686 -0.2647 -0.6887 -0.7033 11699TIP3 H191671 10.336 3.988 11.621 1.9147 -0.5905 -0.9346 11699TIP3 H291672 10.257 3.912 11.725 -0.1190 3.6517 0.8827 11700TIP3 OH291673 7.792 8.558 1.610 0.6472 0.1474 0.3884 11700TIP3 H191674 7.861 8.507 1.653 1.3947 0.9235 0.1393 11700TIP3 H291675 7.816 8.557 1.517 -0.0841 -0.1763 0.1926 11701TIP3 OH291676 6.573 1.752 13.160 -0.1615 -0.2120 -0.1194 11701TIP3 H191677 6.480 1.769 13.170 -0.0731 -0.0492 0.4756 11701TIP3 H291678 6.600 1.803 13.084 -0.4358 0.2156 0.0710 11702TIP3 OH291679 1.579 3.200 9.788 -0.2493 0.1231 0.5788 11702TIP3 H191680 1.500 3.172 9.836 -0.1503 -0.1381 0.5927 11702TIP3 H291681 1.545 3.233 9.705 -0.2762 -1.4954 -0.0995 11703TIP3 OH291682 7.707 6.535 4.999 -0.0018 -0.2303 0.4863 11703TIP3 H191683 7.638 6.575 4.946 -0.8758 -0.4920 1.4052 11703TIP3 H291684 7.715 6.446 4.963 0.3509 0.0218 -0.0727 11704TIP3 OH291685 10.905 0.720 3.344 -0.1498 0.1360 0.4623 11704TIP3 H191686 10.847 0.646 3.326 -1.2754 0.4771 2.3633 11704TIP3 H291687 10.984 0.681 3.380 -0.0856 -0.2260 -0.0669 11705TIP3 OH291688 1.601 9.822 11.941 -0.2554 0.2824 0.5493 11705TIP3 H191689 1.561 9.745 11.900 -0.2389 0.1145 0.8463 11705TIP3 H291690 1.689 9.793 11.966 0.8384 1.2334 -1.9403 11706TIP3 OH291691 2.204 1.057 0.801 -0.5247 0.0119 -0.2844 11706TIP3 H191692 2.194 1.122 0.871 -0.8003 -0.7338 0.3834 11706TIP3 H291693 2.208 0.973 0.847 1.6849 -0.3266 -0.9899 11707TIP3 OH291694 3.472 3.914 12.417 -0.1940 1.2302 -0.7992 11707TIP3 H191695 3.422 3.916 12.336 -2.5033 -1.3836 0.3986 11707TIP3 H291696 3.409 3.938 12.485 1.0495 1.0619 0.4659 11708TIP3 OH291697 3.991 3.485 0.158 -0.3988 -0.1309 -0.5324 11708TIP3 H191698 4.056 3.415 0.154 -0.8553 -0.5850 -0.0256 11708TIP3 H291699 4.035 3.554 0.209 -0.2646 -0.3849 -0.3000 11709TIP3 OH291700 4.166 11.557 1.951 -0.2833 0.3129 0.0855 11709TIP3 H191701 4.226 11.510 2.009 -0.6933 0.7193 0.8510 11709TIP3 H291702 4.170 11.648 1.980 -0.3322 0.5708 -0.6691 11710TIP3 OH291703 6.072 6.597 2.413 -0.6949 -0.4584 -0.4975 11710TIP3 H191704 6.136 6.591 2.483 -1.4657 1.4087 0.4347 11710TIP3 H291705 6.043 6.507 2.398 1.6208 -1.2518 -0.4864 11711TIP3 OH291706 3.237 4.647 9.991 0.0862 0.9318 -0.4847 11711TIP3 H191707 3.191 4.724 9.957 0.4391 1.9065 1.1436 11711TIP3 H291708 3.183 4.618 10.065 -2.0175 -2.6295 -3.0899 11712TIP3 OH291709 3.731 7.083 13.480 -0.0738 0.2680 0.2388 11712TIP3 H191710 3.758 7.173 13.499 0.5407 -0.2876 2.1871 11712TIP3 H291711 3.635 7.086 13.485 -0.2362 1.2769 -2.1401 11713TIP3 OH291712 11.109 6.746 10.156 0.3675 0.5388 -0.2875 11713TIP3 H191713 11.102 6.682 10.227 -0.9884 0.7558 -0.1902 11713TIP3 H291714 11.157 6.819 10.194 0.7684 0.1284 0.0100 11714TIP3 OH291715 3.626 2.680 9.552 -0.3092 0.8599 -0.2468 11714TIP3 H191716 3.557 2.705 9.490 -1.3063 -1.9105 -0.3711 11714TIP3 H291717 3.581 2.676 9.637 0.1822 0.9755 0.0262 11715TIP3 OH291718 7.213 2.119 11.389 0.4544 0.4517 0.6407 11715TIP3 H191719 7.215 2.029 11.358 1.1485 0.4943 0.5416 11715TIP3 H291720 7.303 2.137 11.415 0.3190 1.1165 0.6606 11716TIP3 OH291721 2.856 4.217 0.177 -0.2991 0.1658 -0.2872 11716TIP3 H191722 2.782 4.188 0.231 -0.0320 2.1311 1.2680 11716TIP3 H291723 2.914 4.263 0.238 1.1541 0.5406 -1.8689 11717TIP3 OH291724 11.024 8.326 0.093 0.1798 0.4090 0.4325 11717TIP3 H191725 11.033 8.283 0.008 -0.0435 -1.1143 1.1403 11717TIP3 H291726 11.098 8.293 0.144 -0.6541 -0.0658 1.3640 11718TIP3 OH291727 5.643 0.703 2.496 0.6793 -0.2823 -0.0379 11718TIP3 H191728 5.619 0.642 2.566 0.9570 0.7790 1.0122 11718TIP3 H291729 5.703 0.653 2.441 0.2889 -1.2083 0.3408 11719TIP3 OH291730 5.485 1.766 9.724 0.6289 0.0222 -0.3708 11719TIP3 H191731 5.561 1.809 9.684 0.2150 -0.7278 -2.0531 11719TIP3 H291732 5.458 1.700 9.660 -0.8232 -0.4356 0.6526 11720TIP3 OH291733 1.043 6.906 3.450 0.1368 0.0909 0.7724 11720TIP3 H191734 1.028 6.813 3.465 0.8561 -0.6019 -2.2566 11720TIP3 H291735 1.135 6.920 3.475 -0.2788 0.3007 2.2917 11721TIP3 OH291736 5.845 2.609 1.158 -0.1043 -0.1484 -0.4676 11721TIP3 H191737 5.855 2.558 1.077 -1.1281 -0.8123 -0.1948 11721TIP3 H291738 5.883 2.554 1.226 0.0289 0.0522 -0.3812 11722TIP3 OH291739 8.242 10.425 0.262 -0.0049 -0.1034 0.0062 11722TIP3 H191740 8.286 10.382 0.188 1.5789 -0.1534 0.9246 11722TIP3 H291741 8.173 10.364 0.287 0.8672 -1.1591 -0.0511 11723TIP3 OH291742 10.604 4.632 12.668 -0.3153 0.4012 -0.3103 11723TIP3 H191743 10.650 4.559 12.627 -2.0233 -0.9149 0.0181 11723TIP3 H291744 10.609 4.615 12.762 0.4850 1.4946 -0.1280 11724TIP3 OH291745 1.107 10.938 12.361 0.0201 -0.1397 0.0418 11724TIP3 H191746 1.154 10.885 12.425 1.1653 -1.6402 -1.9400 11724TIP3 H291747 1.127 11.029 12.387 -1.0453 -0.6039 2.8068 11725TIP3 OH291748 1.601 5.717 10.554 0.0427 -0.0926 0.4208 11725TIP3 H191749 1.590 5.744 10.463 1.8129 -0.9160 -0.0812 11725TIP3 H291750 1.573 5.792 10.605 -0.5436 0.5535 -0.8158 11726TIP3 OH291751 5.920 1.421 0.324 0.1693 -0.1698 -0.4250 11726TIP3 H191752 5.996 1.363 0.321 1.4925 1.4635 -0.1211 11726TIP3 H291753 5.938 1.481 0.397 -1.8173 -0.2367 0.1997 11727TIP3 OH291754 6.732 4.801 10.591 -0.1565 0.1152 -0.0840 11727TIP3 H191755 6.688 4.867 10.645 0.0420 0.6671 -0.6062 11727TIP3 H291756 6.698 4.815 10.503 0.7626 0.2767 -0.4171 11728TIP3 OH291757 2.232 4.506 9.913 0.6578 -0.2394 -0.0643 11728TIP3 H191758 2.278 4.480 9.833 -1.3824 -0.6776 -1.1596 11728TIP3 H291759 2.217 4.423 9.960 3.5533 0.1791 1.8487 11729TIP3 OH291760 9.985 0.197 12.537 0.1310 -0.3373 1.0941 11729TIP3 H191761 9.964 0.291 12.533 3.3895 0.5415 1.6066 11729TIP3 H291762 9.973 0.174 12.629 0.3978 -0.0991 1.1915 11730TIP3 OH291763 7.065 5.657 9.340 -0.3547 -0.2899 -0.5233 11730TIP3 H191764 7.147 5.649 9.389 -0.5348 -0.0914 -0.1853 11730TIP3 H291765 7.014 5.580 9.366 -0.5972 0.0070 -0.1195 11731TIP3 OH291766 9.372 6.278 12.834 0.7846 -0.5475 -0.8547 11731TIP3 H191767 9.342 6.187 12.838 0.7525 -0.5191 -0.3667 11731TIP3 H291768 9.376 6.305 12.925 1.8559 -0.4057 -0.9371 11732TIP3 OH291769 4.621 3.286 11.358 0.5939 -0.5676 -0.0467 11732TIP3 H191770 4.615 3.257 11.449 0.0435 -0.0650 0.0852 11732TIP3 H291771 4.538 3.259 11.319 -0.2429 1.3980 0.2630 11733TIP3 OH291772 3.310 7.563 0.643 0.2797 -0.0244 0.2071 11733TIP3 H191773 3.260 7.644 0.650 0.4366 0.0418 0.5617 11733TIP3 H291774 3.282 7.511 0.718 0.6024 -0.0664 0.2961 11734TIP3 OH291775 4.003 3.453 2.013 -0.2442 0.0893 0.5294 11734TIP3 H191776 4.096 3.435 2.003 -0.4633 -0.5862 -0.3923 11734TIP3 H291777 3.964 3.370 2.039 -0.8487 -0.1537 -0.9946 11735TIP3 OH291778 10.002 0.619 1.059 -0.1068 0.2263 -0.0191 11735TIP3 H191779 10.026 0.711 1.046 1.7495 -0.1881 0.2160 11735TIP3 H291780 10.001 0.608 1.154 2.8356 -0.7062 -0.0175 11736TIP3 OH291781 6.505 4.032 8.715 0.3690 0.1894 0.2192 11736TIP3 H191782 6.559 4.057 8.790 1.6817 2.3060 -1.3195 11736TIP3 H291783 6.421 4.075 8.732 0.0074 -0.8760 1.3108 11737TIP3 OH291784 3.978 0.705 11.546 -0.4989 -0.7774 -0.0588 11737TIP3 H191785 4.036 0.642 11.503 2.4401 1.7373 -0.1348 11737TIP3 H291786 3.944 0.759 11.474 1.1677 0.8703 0.3187 11738TIP3 OH291787 0.441 10.772 9.815 -0.4318 -0.2784 -0.2545 11738TIP3 H191788 0.534 10.747 9.816 -0.3156 0.0957 -0.8573 11738TIP3 H291789 0.439 10.859 9.853 -0.2888 0.4325 -1.7952 11739TIP3 OH291790 5.380 6.729 2.893 -0.0062 0.0796 -0.4047 11739TIP3 H191791 5.315 6.796 2.915 0.4929 0.3848 0.1730 11739TIP3 H291792 5.339 6.677 2.824 -0.3919 1.0075 -0.8970 11740TIP3 OH291793 10.714 6.976 12.968 -0.4234 0.2316 -0.2408 11740TIP3 H191794 10.776 6.904 12.956 -1.0405 -0.2485 -0.6100 11740TIP3 H291795 10.758 7.036 13.029 1.2129 0.8434 -1.9195 11741TIP3 OH291796 10.171 4.847 0.901 -0.1758 -0.1724 -0.3443 11741TIP3 H191797 10.197 4.939 0.902 -1.8769 0.3400 1.0276 11741TIP3 H291798 10.249 4.800 0.930 -0.0250 1.0759 1.4491 11742TIP3 OH291799 8.612 9.553 10.076 0.9539 -0.0008 -0.0115 11742TIP3 H191800 8.693 9.503 10.060 0.0659 -1.9803 1.2068 11742TIP3 H291801 8.628 9.597 10.160 0.8760 -0.1986 0.1088 11743TIP3 OH291802 9.393 1.631 12.994 -1.0903 0.6136 -0.1971 11743TIP3 H191803 9.378 1.538 13.013 -0.9226 0.6279 0.0075 11743TIP3 H291804 9.455 1.660 13.061 3.1600 -0.4234 -3.3107 11744TIP3 OH291805 7.200 7.324 12.358 -0.2795 0.5112 0.7854 11744TIP3 H191806 7.191 7.418 12.369 1.3874 0.8963 -0.7580 11744TIP3 H291807 7.259 7.298 12.429 -0.6332 0.6264 1.1289 11745TIP3 OH291808 4.179 3.439 3.778 0.3761 -0.3957 0.3470 11745TIP3 H191809 4.252 3.379 3.790 -0.0341 -0.7448 1.2376 11745TIP3 H291810 4.220 3.521 3.750 1.0771 -0.6830 0.5054 11746TIP3 OH291811 4.062 7.717 11.534 0.0793 0.0446 0.5227 11746TIP3 H191812 4.024 7.661 11.466 3.5077 -2.0132 0.0553 11746TIP3 H291813 4.097 7.792 11.485 -1.0490 0.6757 0.6398 11747TIP3 OH291814 10.065 10.671 0.602 0.0990 -0.2023 -0.0035 11747TIP3 H191815 9.973 10.644 0.595 -0.4243 0.6835 2.4578 11747TIP3 H291816 10.079 10.727 0.525 -2.2592 1.7088 0.8011 11748TIP3 OH291817 3.951 9.595 1.645 0.4475 0.3030 -0.1637 11748TIP3 H191818 4.035 9.558 1.618 1.1011 0.4668 1.5100 11748TIP3 H291819 3.974 9.676 1.689 -0.6927 0.8650 -0.5727 11749TIP3 OH291820 4.566 8.866 9.807 1.2076 0.0656 -0.3122 11749TIP3 H191821 4.584 8.881 9.900 1.8216 -0.2478 -0.3745 11749TIP3 H291822 4.643 8.901 9.761 0.9012 0.2342 -0.7032 11750TIP3 OH291823 7.079 9.052 0.804 0.6038 0.5687 0.7068 11750TIP3 H191824 7.071 8.973 0.751 -2.8402 0.9695 0.3919 11750TIP3 H291825 7.163 9.090 0.779 0.9089 -1.3464 -1.4823 11751TIP3 OH291826 3.317 10.750 12.840 -0.6681 0.5239 -0.5524 11751TIP3 H191827 3.281 10.791 12.761 -0.8474 0.2716 -0.6039 11751TIP3 H291828 3.404 10.790 12.850 -0.3978 0.1258 -1.2161 11752TIP3 OH291829 8.994 4.265 10.261 -0.5290 -0.5626 0.4484 11752TIP3 H191830 9.063 4.219 10.309 0.8517 0.0709 -0.8628 11752TIP3 H291831 8.993 4.224 10.175 -0.2317 0.9123 -0.2770 11753TIP3 OH291832 1.358 2.715 11.160 0.1842 0.5879 -0.3536 11753TIP3 H191833 1.350 2.783 11.093 1.2646 1.1968 0.1165 11753TIP3 H291834 1.270 2.710 11.199 -0.0861 1.2086 -0.8626 11754TIP3 OH291835 8.252 9.024 0.901 -0.1322 -0.0440 0.4522 11754TIP3 H191836 8.328 9.068 0.862 0.8951 -0.9480 1.3944 11754TIP3 H291837 8.278 8.932 0.908 -0.8715 -0.1684 1.8618 11755TIP3 OH291838 3.971 2.138 4.253 0.4580 -0.4249 -0.0808 11755TIP3 H191839 3.909 2.086 4.201 1.4582 -2.3202 0.5355 11755TIP3 H291840 3.945 2.228 4.237 -2.0584 -1.1280 -0.3450 11756TIP3 OH291841 6.381 4.567 2.712 -0.2993 -0.0710 -0.0981 11756TIP3 H191842 6.305 4.603 2.759 0.0267 1.2701 -0.5704 11756TIP3 H291843 6.355 4.477 2.691 -0.6393 -0.5812 2.2183 11757TIP3 OH291844 5.322 11.328 9.593 0.3678 0.0254 -0.4685 11757TIP3 H191845 5.249 11.285 9.547 -2.5430 1.2018 2.6159 11757TIP3 H291846 5.392 11.262 9.593 -1.3096 -1.9068 -2.0320 11758TIP3 OH291847 5.109 5.661 11.589 0.0322 0.0553 -0.2419 11758TIP3 H191848 5.032 5.667 11.645 0.0655 -0.4766 -0.1409 11758TIP3 H291849 5.121 5.568 11.573 0.5364 0.1480 -0.4276 11759TIP3 OH291850 1.641 8.916 12.618 -0.3697 0.4319 0.5213 11759TIP3 H191851 1.560 8.897 12.570 0.3816 1.0261 -1.0160 11759TIP3 H291852 1.687 8.832 12.620 -0.5547 0.3289 0.4992 11760TIP3 OH291853 9.908 10.364 11.460 0.0483 0.3267 0.0493 11760TIP3 H191854 9.918 10.270 11.446 0.9475 0.1123 1.8485 11760TIP3 H291855 9.932 10.377 11.552 -0.3665 2.2718 -0.0836 11761TIP3 OH291856 3.687 0.851 1.592 -0.2095 -0.2467 0.3302 11761TIP3 H191857 3.655 0.920 1.651 -1.8268 -0.2675 -0.4486 11761TIP3 H291858 3.698 0.775 1.648 -0.2359 0.1380 0.8711 11762TIP3 OH291859 3.342 3.912 12.170 -0.0906 0.1455 -0.3726 11762TIP3 H191860 3.346 3.877 12.082 0.2085 0.8686 -0.6565 11762TIP3 H291861 3.393 3.993 12.166 2.2732 -1.1488 1.0922 11763TIP3 OH291862 3.719 7.638 8.526 -0.1680 0.3917 0.5993 11763TIP3 H191863 3.709 7.730 8.551 0.3640 0.8836 -0.8326 11763TIP3 H291864 3.761 7.642 8.439 -0.0158 -1.2067 0.5701 11764TIP3 OH291865 8.966 8.541 3.443 -0.1773 0.4116 -0.1778 11764TIP3 H191866 8.982 8.627 3.405 0.4125 0.8584 1.0336 11764TIP3 H291867 9.025 8.536 3.518 -1.4076 -0.3607 0.7878 11765TIP3 OH291868 0.897 7.214 11.686 -0.2829 -0.7146 0.3658 11765TIP3 H191869 0.969 7.178 11.634 0.0803 -0.4483 0.6779 11765TIP3 H291870 0.818 7.191 11.637 -0.0867 -2.1795 0.6841 11766TIP3 OH291871 3.365 9.243 5.419 -0.0662 0.1811 0.3806 11766TIP3 H191872 3.343 9.194 5.340 0.1345 0.8117 -0.0720 11766TIP3 H291873 3.461 9.244 5.421 -0.0688 0.3613 0.5016 11767TIP3 OH291874 2.931 5.683 12.231 -0.2543 0.1062 0.0392 11767TIP3 H191875 2.998 5.734 12.276 0.3553 0.5795 -1.3413 11767TIP3 H291876 2.865 5.747 12.204 -0.0199 0.0157 -0.7692 11768TIP3 OH291877 9.181 11.297 9.094 0.2690 -0.9422 0.0033 11768TIP3 H191878 9.263 11.262 9.058 -0.6679 -2.2895 -0.9260 11768TIP3 H291879 9.180 11.389 9.068 -0.0343 -1.6782 -2.9720 11769TIP3 OH291880 9.854 7.345 10.556 0.1392 -0.3363 1.3326 11769TIP3 H191881 9.789 7.287 10.598 -0.2793 -0.3311 0.7028 11769TIP3 H291882 9.891 7.293 10.486 -2.4992 1.0666 -1.3560 11770TIP3 OH291883 1.337 0.847 9.434 0.5638 -0.2697 0.8182 11770TIP3 H191884 1.266 0.908 9.455 -1.6539 -2.7599 1.2170 11770TIP3 H291885 1.378 0.828 9.518 -0.5217 -1.2609 1.1649 11771TIP3 OH291886 6.102 2.515 12.058 -0.1303 0.0864 -0.2024 11771TIP3 H191887 6.146 2.593 12.092 0.8061 -0.2500 -0.6239 11771TIP3 H291888 6.019 2.511 12.107 -0.2095 1.3531 -0.2026 11772TIP3 OH291889 4.417 5.807 10.829 0.0579 0.1419 -0.1042 11772TIP3 H191890 4.323 5.803 10.814 -0.0683 0.6870 0.4602 11772TIP3 H291891 4.448 5.719 10.813 -0.9367 -0.6825 2.0509 11773TIP3 OH291892 1.523 4.325 10.150 -0.2915 0.9631 -0.4759 11773TIP3 H191893 1.585 4.312 10.078 0.4100 -1.5905 0.4628 11773TIP3 H291894 1.572 4.375 10.215 0.4971 -0.1240 -0.1900 11774TIP3 OH291895 7.459 2.353 9.284 -0.2302 -0.1143 -0.2668 11774TIP3 H191896 7.437 2.261 9.269 0.8798 -0.5520 0.6643 11774TIP3 H291897 7.390 2.386 9.342 -0.0401 -0.6728 0.2863 11775TIP3 OH291898 8.911 2.546 11.087 -0.3654 -0.5250 -0.1471 11775TIP3 H191899 8.930 2.591 11.005 0.4864 1.5660 1.1160 11775TIP3 H291900 8.827 2.503 11.072 -0.4729 0.2360 -1.9411 11776TIP3 OH291901 4.704 1.155 11.540 -0.7905 1.0980 -0.4056 11776TIP3 H191902 4.644 1.150 11.465 1.2695 2.0703 -2.2184 11776TIP3 H291903 4.707 1.249 11.561 1.3775 1.3396 -1.5318 11777TIP3 OH291904 0.231 4.764 13.231 0.6546 -0.1282 -0.1134 11777TIP3 H191905 0.286 4.762 13.152 0.0080 1.1074 -0.6202 11777TIP3 H291906 0.238 4.854 13.263 0.8382 -0.5879 1.2198 11778TIP3 OH291907 1.933 4.131 10.883 0.0968 0.1349 0.1674 11778TIP3 H191908 1.855 4.167 10.841 -0.6158 -2.2403 -0.6889 11778TIP3 H291909 2.003 4.144 10.820 0.0511 0.8014 0.2492 11779TIP3 OH291910 6.645 0.285 3.021 0.3729 -0.1700 0.4910 11779TIP3 H191911 6.679 0.330 2.943 3.6706 0.6049 2.1540 11779TIP3 H291912 6.609 0.356 3.074 -0.2084 -0.4291 0.4384 11780TIP3 OH291913 3.565 10.426 9.165 0.1417 -0.0433 -0.1801 11780TIP3 H191914 3.518 10.407 9.084 0.6600 1.5250 -0.9002 11780TIP3 H291915 3.646 10.468 9.135 0.6060 0.0188 1.1297 11781TIP3 OH291916 11.151 2.387 0.117 0.0427 -0.0029 -0.5485 11781TIP3 H191917 11.193 2.407 0.201 1.4367 2.2828 -1.7034 11781TIP3 H291918 11.203 2.434 0.052 -0.7662 -2.0140 -2.7828 11782TIP3 OH291919 7.335 3.939 10.435 -0.1094 -0.1248 0.3660 11782TIP3 H191920 7.408 3.976 10.385 -0.0310 0.3877 0.8448 11782TIP3 H291921 7.271 3.913 10.369 0.6194 -0.8448 -0.0843 11783TIP3 OH291922 1.723 7.744 8.973 0.2396 0.1996 -0.5026 11783TIP3 H191923 1.752 7.786 8.893 -1.3525 0.4808 -0.9719 11783TIP3 H291924 1.768 7.659 8.973 1.4902 0.8367 -0.8489 11784TIP3 OH291925 9.764 0.787 3.340 0.1227 -0.3590 0.3267 11784TIP3 H191926 9.692 0.724 3.341 -0.3071 0.0201 3.1942 11784TIP3 H291927 9.834 0.744 3.391 0.3458 0.8680 1.0984 11785TIP3 OH291928 2.216 6.280 1.637 0.3514 -0.4110 -0.0187 11785TIP3 H191929 2.205 6.191 1.604 1.2526 -0.4182 -0.3501 11785TIP3 H291930 2.146 6.291 1.701 1.4239 -2.0959 1.5595 11786TIP3 OH291931 5.230 7.553 1.584 -0.2922 0.3327 -0.0328 11786TIP3 H191932 5.140 7.539 1.556 -1.3526 0.8755 2.8132 11786TIP3 H291933 5.241 7.495 1.660 0.2846 3.2023 2.2741 11787TIP3 OH291934 6.194 2.703 11.483 0.0207 0.0915 -0.1198 11787TIP3 H191935 6.113 2.751 11.467 -1.5030 -0.6751 3.9813 11787TIP3 H291936 6.170 2.611 11.476 0.9799 -0.1477 -0.4586 11788TIP3 OH291937 7.882 3.965 12.066 -0.6686 0.3651 -0.0455 11788TIP3 H191938 7.864 3.878 12.101 -1.0213 -0.4687 -2.1597 11788TIP3 H291939 7.811 3.982 12.005 -1.5983 2.9354 1.5689 11789TIP3 OH291940 8.630 6.979 1.974 1.0121 -0.4046 -0.4526 11789TIP3 H191941 8.641 6.991 1.880 0.6487 0.0208 -0.4428 11789TIP3 H291942 8.701 6.920 1.999 0.1911 -1.7856 -1.2575 11790TIP3 OH291943 9.723 3.180 10.568 -0.2237 -0.8507 0.4065 11790TIP3 H191944 9.802 3.212 10.612 -0.8640 0.7671 0.4490 11790TIP3 H291945 9.686 3.115 10.628 -0.1815 0.0939 1.4909 11791TIP3 OH291946 7.266 9.061 13.262 0.1826 0.1635 0.5043 11791TIP3 H191947 7.300 9.075 13.173 -0.6812 1.1956 0.3184 11791TIP3 H291948 7.214 8.981 13.255 0.4569 0.0083 0.1802 11792TIP3 OH291949 5.545 1.437 3.485 -0.1014 -0.1144 -0.4392 11792TIP3 H191950 5.502 1.359 3.448 -1.1601 -0.9336 2.2381 11792TIP3 H291951 5.481 1.507 3.473 0.3803 0.1037 -1.8429 11793TIP3 OH291952 10.302 6.786 10.453 0.2224 0.1004 0.1723 11793TIP3 H191953 10.340 6.737 10.527 0.8919 3.1857 2.0760 11793TIP3 H291954 10.375 6.798 10.393 0.2299 -0.6300 0.0316 11794TIP3 OH291955 11.060 9.610 8.759 0.0301 0.5178 -0.3009 11794TIP3 H191956 11.061 9.686 8.818 -1.8065 -0.9662 1.8038 11794TIP3 H291957 11.054 9.534 8.817 2.5919 -1.3928 -2.3031 11795TIP3 OH291958 11.061 1.805 11.110 0.2629 -0.0261 0.3652 11795TIP3 H191959 11.061 1.712 11.133 0.3650 -0.0670 0.2001 11795TIP3 H291960 11.150 1.822 11.079 0.0562 -0.0350 -0.2469 11796TIP3 OH291961 7.540 6.364 9.105 -0.2577 -0.1117 0.0034 11796TIP3 H191962 7.616 6.384 9.159 -0.7628 1.2774 0.2442 11796TIP3 H291963 7.565 6.393 9.017 -0.0665 -0.7807 -0.1644 11797TIP3 OH291964 7.100 5.108 2.594 0.7762 0.1207 -0.4668 11797TIP3 H191965 7.116 5.048 2.522 1.1093 -0.0213 -0.2776 11797TIP3 H291966 7.009 5.136 2.583 0.6359 -0.3764 -0.5843 11798TIP3 OH291967 9.901 6.228 9.123 0.2597 0.1842 0.4432 11798TIP3 H191968 9.819 6.261 9.088 -0.2611 -1.1298 0.3676 11798TIP3 H291969 9.969 6.271 9.072 -0.4244 0.1917 -0.4685 11799TIP3 OH291970 6.462 3.692 12.744 0.3152 0.1959 0.0295 11799TIP3 H191971 6.435 3.696 12.836 -0.2763 0.1277 -0.1328 11799TIP3 H291972 6.551 3.658 12.746 0.9770 1.8536 0.6877 11800TIP3 OH291973 4.429 5.575 8.893 0.4129 -0.3770 0.3810 11800TIP3 H191974 4.389 5.497 8.931 -0.4410 0.5487 1.4462 11800TIP3 H291975 4.359 5.640 8.893 1.5776 0.9381 1.2081 11801TIP3 OH291976 3.738 1.227 8.747 0.3973 -0.2915 0.3317 11801TIP3 H191977 3.833 1.235 8.761 0.4900 0.1429 -0.5260 11801TIP3 H291978 3.723 1.264 8.660 -0.4810 -0.9130 0.2101 11802TIP3 OH291979 3.901 7.607 8.287 -0.1354 -0.3779 -0.1483 11802TIP3 H191980 3.986 7.589 8.247 -0.7388 1.1563 -2.2941 11802TIP3 H291981 3.904 7.700 8.309 0.3105 -1.1842 4.0031 11803TIP3 OH291982 4.000 5.772 3.139 -0.4150 0.1168 -0.0596 11803TIP3 H191983 3.996 5.868 3.137 -0.1348 0.2642 2.6628 11803TIP3 H291984 3.935 5.744 3.074 -1.6296 2.1502 0.1876 11804TIP3 OH291985 8.610 3.963 13.509 -0.1622 -0.6715 0.4662 11804TIP3 H191986 8.552 4.033 13.478 0.7580 -0.5851 -1.1367 11804TIP3 H291987 8.675 4.008 13.563 0.0040 -0.3841 0.0309 11805TIP3 OH291988 10.574 10.852 10.056 -0.1303 -0.1703 -0.0707 11805TIP3 H191989 10.539 10.834 9.969 -0.9503 -2.3919 0.6570 11805TIP3 H291990 10.568 10.947 10.065 -0.3449 0.0792 -2.2839 11806TIP3 OH291991 8.577 0.919 0.156 -0.1929 -0.3135 0.2935 11806TIP3 H191992 8.518 0.956 0.091 1.1636 -2.1326 -2.1458 11806TIP3 H291993 8.635 0.992 0.179 -0.2411 0.2121 -1.1345 11807TIP3 OH291994 2.721 6.021 9.677 0.4450 -1.1687 0.1559 11807TIP3 H191995 2.718 6.116 9.674 -0.8280 -1.2182 -1.4992 11807TIP3 H291996 2.668 5.992 9.602 -1.1137 -3.1963 1.8946 11808TIP3 OH291997 2.661 0.843 12.694 -0.3618 -0.0601 0.0705 11808TIP3 H191998 2.662 0.903 12.769 -0.6604 2.6001 -1.9205 11808TIP3 H291999 2.746 0.799 12.698 0.1504 0.9732 1.2291 11809TIP3 OH292000 4.130 0.231 0.224 0.0972 -0.1152 0.0759 11809TIP3 H192001 4.218 0.257 0.195 0.8783 -0.4086 2.0676 11809TIP3 H292002 4.104 0.297 0.287 -0.7325 -0.5481 0.2126 11810TIP3 OH292003 6.863 8.902 10.618 0.4075 0.1958 -0.1732 11810TIP3 H192004 6.814 8.840 10.564 -0.7290 0.4917 0.4891 11810TIP3 H292005 6.840 8.878 10.708 3.3601 -1.2277 0.3469 11811TIP3 OH292006 0.743 1.941 11.274 -0.6905 0.0491 0.4624 11811TIP3 H192007 0.654 1.975 11.274 -1.6022 -1.9814 3.0957 11811TIP3 H292008 0.791 1.997 11.335 -0.9698 -0.5418 1.2451 11812TIP3 OH292009 8.295 2.266 8.193 -0.1751 -0.0044 -0.0786 11812TIP3 H192010 8.341 2.296 8.114 0.4203 -1.0163 -0.1446 11812TIP3 H292011 8.306 2.171 8.191 1.0431 0.0282 1.9402 11813TIP3 OH292012 7.392 3.467 13.188 -0.3690 -0.0880 -0.4123 11813TIP3 H192013 7.361 3.415 13.114 0.4350 1.1967 -1.6976 11813TIP3 H292014 7.318 3.523 13.211 0.0819 1.0788 -1.7223 11814TIP3 OH292015 0.859 0.320 0.445 0.4057 -0.3643 0.2179 11814TIP3 H192016 0.905 0.248 0.402 0.4114 -0.5785 0.5723 11814TIP3 H292017 0.774 0.282 0.471 0.7364 -0.5053 1.1613 11815TIP3 OH292018 0.965 5.068 12.581 0.0225 0.6309 0.6597 11815TIP3 H192019 1.042 5.030 12.539 0.3487 0.1318 1.6880 11815TIP3 H292020 0.891 5.032 12.532 0.4122 0.3891 0.2461 11816TIP3 OH292021 2.152 7.890 10.955 -0.5909 0.2382 0.3183 11816TIP3 H192022 2.143 7.818 10.893 1.5289 0.6510 -0.5652 11816TIP3 H292023 2.180 7.849 11.036 -2.1589 -0.1728 0.6959 11817TIP3 OH292024 8.094 2.871 9.043 -0.2321 -0.0134 -0.4854 11817TIP3 H192025 8.179 2.915 9.034 -0.8413 1.6116 1.1338 11817TIP3 H292026 8.030 2.937 9.014 -1.0305 -0.6925 -0.3103 11818TIP3 OH292027 3.778 0.631 3.722 -0.1955 0.4286 -0.7029 11818TIP3 H192028 3.686 0.613 3.703 -0.3191 0.9198 -0.5784 11818TIP3 H292029 3.821 0.628 3.637 -0.2553 -0.2004 -0.7151 11819TIP3 OH292030 5.142 3.479 0.984 0.3248 -0.1472 -0.1360 11819TIP3 H192031 5.051 3.505 1.000 0.7948 1.5532 -0.0521 11819TIP3 H292032 5.193 3.532 1.045 1.3273 -1.7985 0.5113 11820TIP3 OH292033 2.004 7.852 13.311 0.1544 0.2839 -0.4196 11820TIP3 H192034 2.079 7.905 13.335 -0.7181 1.4841 -0.2324 11820TIP3 H292035 1.932 7.888 13.363 -1.2053 1.1625 -2.7503 11821TIP3 OH292036 2.756 2.841 10.142 0.1238 -0.1842 0.6575 11821TIP3 H192037 2.769 2.911 10.206 1.2795 0.5617 -0.3391 11821TIP3 H292038 2.804 2.870 10.065 0.1611 -1.8284 0.0161 11822TIP3 OH292039 4.483 2.383 9.471 -0.7361 0.3160 -0.3631 11822TIP3 H192040 4.462 2.399 9.379 0.0515 -1.4595 -0.8952 11822TIP3 H292041 4.488 2.287 9.478 -0.3771 0.4342 1.4428 11823TIP3 OH292042 11.009 9.920 0.411 0.1527 -0.2851 0.2881 11823TIP3 H192043 11.077 9.853 0.412 0.8631 0.3748 -0.9677 11823TIP3 H292044 11.024 9.971 0.490 1.7007 0.3813 -0.3894 11824TIP3 OH292045 2.939 4.333 0.415 -0.3196 0.4731 -0.0264 11824TIP3 H192046 2.964 4.310 0.504 0.0882 -0.7074 -0.4355 11824TIP3 H292047 2.980 4.418 0.400 1.8054 -0.4972 0.0256 11825TIP3 OH292048 5.905 3.089 2.986 0.5926 -0.0297 -0.0772 11825TIP3 H192049 5.927 3.166 3.039 0.4342 -0.4355 0.5896 11825TIP3 H292050 5.843 3.122 2.920 1.4899 0.6706 -0.6042 11826TIP3 OH292051 3.144 3.519 0.505 0.0022 0.2509 0.6731 11826TIP3 H192052 3.240 3.522 0.512 0.0481 -0.4912 0.3738 11826TIP3 H292053 3.128 3.511 0.411 -0.4606 4.0645 0.2623 11827TIP3 OH292054 7.303 10.863 10.473 0.0051 0.0386 -0.0298 11827TIP3 H192055 7.330 10.920 10.401 -0.7047 -0.1442 -0.4560 11827TIP3 H292056 7.372 10.872 10.539 1.5923 -1.1280 -1.4448 11828TIP3 OH292057 7.189 4.060 9.684 0.0544 0.1506 0.4828 11828TIP3 H192058 7.158 4.124 9.748 -0.5325 0.0013 0.3453 11828TIP3 H292059 7.262 4.105 9.640 1.6171 -0.3566 2.3926 11829TIP3 OH292060 11.468 6.042 2.279 -0.4006 -0.6501 -0.2774 11829TIP3 H192061 11.495 6.027 2.370 0.3050 -0.1095 -0.3931 11829TIP3 H292062 11.534 6.101 2.244 -1.5393 0.4355 -0.6762 11830TIP3 OH292063 10.043 5.870 4.286 -0.5387 -0.1916 -0.5609 11830TIP3 H192064 9.998 5.789 4.308 -1.2849 -0.2408 -2.1573 11830TIP3 H292065 9.974 5.936 4.278 -0.3327 -0.1803 -2.6389 11831TIP3 OH292066 5.093 4.260 3.314 -0.2767 0.2309 -0.1599 11831TIP3 H192067 5.082 4.345 3.356 -2.4010 0.2139 -0.5669 11831TIP3 H292068 5.019 4.208 3.344 -0.8986 -0.3531 -2.5097 11832TIP3 OH292069 7.788 2.258 13.166 -0.2546 0.2955 -0.2900 11832TIP3 H192070 7.822 2.325 13.225 -1.0251 0.3331 0.1227 11832TIP3 H292071 7.707 2.229 13.207 0.1759 -1.0571 -0.3403 11833TIP3 OH292072 4.741 11.337 10.931 0.1369 -0.9011 -0.2233 11833TIP3 H192073 4.750 11.428 10.906 -1.2815 -0.3794 1.0389 11833TIP3 H292074 4.648 11.317 10.920 -0.2416 -1.1673 2.6332 11834TIP3 OH292075 6.688 1.296 12.538 -0.4558 0.3814 -0.6029 11834TIP3 H192076 6.777 1.293 12.574 -0.6056 -0.4150 -0.2831 11834TIP3 H292077 6.701 1.299 12.443 -0.0765 1.5767 -0.5387 11835TIP3 OH292078 11.219 7.745 12.350 -0.4302 -0.9223 0.0340 11835TIP3 H192079 11.239 7.685 12.279 0.1303 -0.1612 -0.4664 11835TIP3 H292080 11.210 7.830 12.308 -0.6182 -0.5457 0.8082 11836TIP3 OH292081 3.405 10.233 9.586 0.2589 0.2820 -0.0371 11836TIP3 H192082 3.460 10.245 9.508 0.3853 -1.5142 -0.2607 11836TIP3 H292083 3.463 10.196 9.651 0.2432 2.1238 1.0992 11837TIP3 OH292084 7.836 2.246 11.924 -1.0857 -0.4664 -0.5643 11837TIP3 H192085 7.872 2.311 11.865 1.2855 -0.1970 1.0317 11837TIP3 H292086 7.770 2.294 11.975 1.0530 0.9738 1.0170 11838TIP3 OH292087 0.259 10.636 10.860 0.1240 0.1133 -0.6719 11838TIP3 H192088 0.267 10.542 10.848 2.3886 0.2638 -0.7799 11838TIP3 H292089 0.191 10.646 10.927 0.0216 -1.5806 -0.4731 11839TIP3 OH292090 6.188 4.225 0.430 -0.8082 -0.1754 -0.4844 11839TIP3 H192091 6.162 4.309 0.394 1.4547 0.5900 -0.4868 11839TIP3 H292092 6.182 4.236 0.525 0.5535 0.4087 -0.4440 11840TIP3 OH292093 0.368 5.725 9.675 -0.5676 -0.3613 -0.1541 11840TIP3 H192094 0.318 5.645 9.657 -1.9391 0.2269 0.8647 11840TIP3 H292095 0.381 5.765 9.589 -0.7865 -1.1493 -0.5630 11841TIP3 OH292096 2.981 3.444 12.317 -0.6020 -0.4213 -0.1915 11841TIP3 H192097 3.055 3.503 12.329 1.3488 -3.1834 3.1541 11841TIP3 H292098 2.919 3.468 12.385 -0.7327 -0.9360 -0.1254 11842TIP3 OH292099 7.924 3.235 8.699 -0.4744 -0.3798 -0.1203 11842TIP3 H192100 7.848 3.212 8.647 1.1610 -2.5188 -1.7147 11842TIP3 H292101 7.923 3.173 8.772 -1.0471 0.5903 0.7268 11843TIP3 OH292102 9.540 0.204 10.820 0.7856 0.0161 0.4120 11843TIP3 H192103 9.544 0.143 10.748 1.9363 -1.8236 1.9293 11843TIP3 H292104 9.625 0.194 10.865 0.1031 1.0176 2.0441 11844TIP3 OH292105 5.539 5.953 0.818 -0.6112 -0.5997 -0.2336 11844TIP3 H192106 5.573 5.878 0.769 1.2149 -0.1947 0.3357 11844TIP3 H292107 5.546 5.927 0.910 -3.2081 -1.0204 -0.0544 11845TIP3 OH292108 1.296 11.462 11.334 -0.5846 -0.3011 0.1597 11845TIP3 H192109 1.263 11.387 11.383 -0.1753 0.1155 1.1076 11845TIP3 H292110 1.282 11.439 11.242 -3.5172 -0.1117 0.4920 11846TIP3 OH292111 6.541 11.001 9.581 0.1438 -0.1763 0.6268 11846TIP3 H192112 6.501 10.982 9.666 3.2969 -0.6052 2.1484 11846TIP3 H292113 6.612 10.938 9.573 1.9679 1.9037 -0.8135 11847TIP3 OH292114 1.455 4.654 11.060 -0.1485 0.0865 0.3659 11847TIP3 H192115 1.502 4.602 11.125 -1.7990 -1.7122 0.2319 11847TIP3 H292116 1.399 4.713 11.111 0.9499 0.9981 0.5317 11848TIP3 OH292117 7.361 0.875 2.778 -0.9197 0.3758 0.4395 11848TIP3 H192118 7.323 0.844 2.860 -0.4000 -0.9920 0.1907 11848TIP3 H292119 7.309 0.834 2.710 0.1779 -0.4973 0.0980 11849TIP3 OH292120 0.508 4.887 2.816 -0.2582 -0.4934 0.2289 11849TIP3 H192121 0.513 4.932 2.732 -2.6414 0.0673 0.3324 11849TIP3 H292122 0.503 4.958 2.881 2.1525 -0.9017 0.9612 11850TIP3 OH292123 6.030 4.604 12.125 -0.0039 -0.0485 0.0163 11850TIP3 H192124 6.076 4.544 12.067 -0.6078 1.3991 -2.0936 11850TIP3 H292125 6.089 4.617 12.199 1.3608 -1.0249 -0.8666 11851TIP3 OH292126 8.022 1.117 11.372 -0.5111 0.3076 0.0104 11851TIP3 H192127 7.966 1.194 11.376 -0.7822 0.1028 0.1698 11851TIP3 H292128 8.111 1.152 11.366 -0.6320 0.6300 0.0983 11852TIP3 OH292129 6.707 5.013 10.054 -0.4191 -0.3223 -0.1311 11852TIP3 H192130 6.749 5.096 10.076 0.2231 -0.7354 0.2407 11852TIP3 H292131 6.750 4.985 9.973 -0.6333 -0.2944 -0.2548 11853TIP3 OH292132 4.626 7.856 10.111 0.6374 0.1761 -0.3447 11853TIP3 H192133 4.646 7.885 10.200 0.8906 -0.6055 -0.1412 11853TIP3 H292134 4.605 7.763 10.120 2.3504 -0.3511 -1.3202 11854TIP3 OH292135 9.132 3.556 12.378 0.4755 0.1126 0.3793 11854TIP3 H192136 9.173 3.552 12.291 0.9733 -0.9746 0.6472 11854TIP3 H292137 9.125 3.465 12.405 1.1402 0.4702 1.8581 11855TIP3 OH292138 6.210 3.855 13.426 1.2277 -0.4075 -0.0265 11855TIP3 H192139 6.179 3.765 13.431 -0.4022 0.1273 0.1990 11855TIP3 H292140 6.130 3.908 13.427 2.1585 1.0606 0.2644 11856TIP3 OH292141 0.508 2.175 9.892 -0.6815 -0.0231 0.2364 11856TIP3 H192142 0.413 2.173 9.897 -0.8795 2.4543 -0.9677 11856TIP3 H292143 0.529 2.139 9.806 -0.7168 1.3484 -0.3679 11857TIP3 OH292144 4.614 7.272 9.932 -0.1613 -0.4015 0.6765 11857TIP3 H192145 4.678 7.320 9.985 1.0070 -2.0696 0.8562 11857TIP3 H292146 4.667 7.210 9.882 -1.3205 0.4751 -1.7871 11858TIP3 OH292147 1.864 9.898 12.909 -0.5792 -0.7527 -0.2540 11858TIP3 H192148 1.921 9.951 12.853 1.5862 -1.1429 1.4303 11858TIP3 H292149 1.852 9.816 12.861 0.2913 -0.6569 -0.6484 11859TIP3 OH292150 2.003 3.358 4.645 0.1328 -0.1002 -0.2585 11859TIP3 H192151 1.951 3.412 4.586 -0.8403 -1.7318 -0.9772 11859TIP3 H292152 2.062 3.309 4.587 1.2887 0.4759 0.4060 11860TIP3 OH292153 2.945 8.541 12.474 0.0570 -0.1945 0.0765 11860TIP3 H192154 2.883 8.552 12.546 -1.1450 0.1728 -0.9867 11860TIP3 H292155 2.899 8.489 12.409 0.2096 1.4345 -1.4366 11861TIP3 OH292156 8.012 7.684 0.985 -0.3074 -0.0186 -0.4877 11861TIP3 H192157 7.953 7.679 0.910 -0.2301 -0.1887 -0.5368 11861TIP3 H292158 8.060 7.766 0.973 -1.6551 0.9383 0.3766 11862TIP3 OH292159 2.174 4.187 10.711 -0.5625 0.3680 0.1422 11862TIP3 H192160 2.146 4.245 10.640 -1.9343 0.9949 1.1591 11862TIP3 H292161 2.259 4.223 10.738 -1.2618 1.7703 0.5772 11863TIP3 OH292162 6.686 11.227 2.268 0.1595 0.2608 -0.1779 11863TIP3 H192163 6.650 11.166 2.333 -2.9810 0.6270 -1.3813 11863TIP3 H292164 6.685 11.312 2.312 1.8520 -0.0594 0.5529 11864TIP3 OH292165 6.311 1.991 8.188 -0.0591 -0.4761 0.1034 11864TIP3 H192166 6.369 1.954 8.122 0.0834 0.5893 -0.3848 11864TIP3 H292167 6.274 2.069 8.147 -3.0367 -1.8777 -0.2068 11865TIP3 OH292168 1.129 7.528 4.036 -0.0012 0.1520 0.3171 11865TIP3 H192169 1.037 7.551 4.020 0.2466 -0.1137 -1.7199 11865TIP3 H292170 1.126 7.472 4.114 -1.4844 0.6614 0.6579 11866TIP3 OH292171 2.341 4.844 4.485 -0.3150 -0.3997 -1.0091 11866TIP3 H192172 2.395 4.777 4.527 2.2814 3.2991 2.3916 11866TIP3 H292173 2.376 4.851 4.396 0.0364 -2.7607 -1.1011 11867TIP3 OH292174 0.377 9.615 10.720 0.2935 -1.1672 -0.2964 11867TIP3 H192175 0.369 9.653 10.632 1.6470 -0.4200 -0.1318 11867TIP3 H292176 0.295 9.637 10.763 -0.3471 -1.4476 -1.3315 11868TIP3 OH292177 2.695 3.096 2.181 0.0798 0.6637 -0.1013 11868TIP3 H192178 2.700 3.176 2.232 -1.9933 0.2742 0.8371 11868TIP3 H292179 2.686 3.026 2.246 0.7482 -0.2277 -0.9276 11869TIP3 OH292180 9.367 10.829 2.757 -1.1098 -0.3782 0.1025 11869TIP3 H192181 9.300 10.818 2.689 0.4089 0.4921 -1.5944 11869TIP3 H292182 9.371 10.923 2.771 0.8429 -0.2431 -1.0089 11870TIP3 OH292183 2.517 0.330 8.338 -0.0809 0.0864 0.1965 11870TIP3 H192184 2.483 0.334 8.428 0.2686 -0.5647 0.3665 11870TIP3 H292185 2.466 0.395 8.290 -2.1265 -1.3864 0.2577 11871TIP3 OH292186 5.177 9.012 0.528 0.1953 0.2901 -0.2302 11871TIP3 H192187 5.135 8.954 0.591 1.5831 -0.2429 0.2372 11871TIP3 H292188 5.230 8.954 0.474 0.4117 0.9596 -0.7482 11872TIP3 OH292189 1.680 6.862 0.029 0.5831 0.5620 0.1708 11872TIP3 H192190 1.683 6.768 0.042 -1.6964 0.3193 -0.5648 11872TIP3 H292191 1.685 6.898 0.118 0.3514 -0.3139 0.5515 11873TIP3 OH292192 6.827 3.079 9.655 -0.2871 0.8598 0.1264 11873TIP3 H192193 6.742 3.121 9.641 0.6017 2.0079 -2.3423 11873TIP3 H292194 6.849 3.041 9.570 1.1558 -0.5027 1.0423 11874TIP3 OH292195 6.213 3.362 9.109 -0.4954 -0.3966 0.0618 11874TIP3 H192196 6.249 3.441 9.068 2.0405 -1.0532 0.7945 11874TIP3 H292197 6.183 3.309 9.035 -0.6314 0.5162 -0.5572 11875TIP3 OH292198 7.864 3.020 12.488 -0.4413 0.1530 0.4495 11875TIP3 H192199 7.813 3.070 12.425 1.0786 1.2122 -0.0059 11875TIP3 H292200 7.881 3.082 12.560 -0.2098 -0.3213 0.8102 11876TIP3 OH292201 6.227 7.757 9.409 0.2511 -0.1569 0.1904 11876TIP3 H192202 6.173 7.785 9.484 -0.9372 -2.2668 0.1990 11876TIP3 H292203 6.192 7.807 9.335 1.7613 2.3298 1.0127 11877TIP3 OH292204 5.545 10.761 9.831 0.2024 0.0012 0.0629 11877TIP3 H192205 5.639 10.779 9.822 0.0114 0.7231 -0.5522 11877TIP3 H292206 5.539 10.710 9.912 1.2370 -0.9893 -0.4560 11878TIP3 OH292207 6.879 11.462 0.728 0.1803 -0.4058 0.3301 11878TIP3 H192208 6.898 11.446 0.636 -2.2957 3.4008 -1.0922 11878TIP3 H292209 6.958 11.506 0.761 -0.6648 2.9100 -1.6091 11879TIP3 OH292210 0.637 0.597 13.106 -0.2639 -0.4395 0.0988 11879TIP3 H192211 0.707 0.662 13.106 -0.3497 -0.3460 0.0134 11879TIP3 H292212 0.557 0.649 13.097 -0.2979 -0.5987 -0.5640 11880TIP3 OH292213 8.734 4.600 0.497 0.3765 0.2277 0.4662 11880TIP3 H192214 8.650 4.627 0.460 0.6910 -0.1284 -0.5735 11880TIP3 H292215 8.730 4.504 0.496 2.0880 0.0516 -2.9419 11881TIP3 OH292216 6.069 2.148 0.033 -0.4230 0.2446 -0.2437 11881TIP3 H192217 6.057 2.063 0.075 -0.0227 -0.2872 -1.1713 11881TIP3 H292218 6.066 2.129 -0.061 0.0189 1.2007 -0.4644 11882TIP3 OH292219 4.967 4.807 13.532 -0.0380 -0.4450 0.1522 11882TIP3 H192220 4.965 4.726 13.582 1.7180 -0.3048 0.5127 11882TIP3 H292221 4.947 4.876 13.596 -0.1876 -0.4840 0.1465 11883TIP3 OH292222 6.995 6.159 10.651 0.2917 -0.0044 0.2945 11883TIP3 H192223 7.069 6.116 10.609 -0.1343 0.5655 -1.0788 11883TIP3 H292224 6.920 6.105 10.629 0.1887 -0.2226 1.1419 11884TIP3 OH292225 11.391 5.512 2.607 -0.2475 0.4280 0.0958 11884TIP3 H192226 11.315 5.564 2.636 -0.6898 0.0424 -0.3594 11884TIP3 H292227 11.443 5.500 2.687 0.6578 2.8505 -0.0484 11885TIP3 OH292228 11.481 5.212 12.936 -0.1658 0.3181 -0.0517 11885TIP3 H192229 11.426 5.280 12.976 0.5444 1.4624 -0.9641 11885TIP3 H292230 11.427 5.133 12.938 -2.6190 1.7830 -2.5584 11886TIP3 OH292231 7.980 7.849 3.234 0.9836 0.3433 0.4051 11886TIP3 H192232 7.930 7.831 3.155 2.2173 2.7542 -1.0286 11886TIP3 H292233 7.959 7.940 3.255 -0.0031 -0.4601 3.4458 11887TIP3 OH292234 7.941 6.576 0.147 0.1630 0.2856 0.4661 11887TIP3 H192235 7.852 6.542 0.162 0.1682 0.2277 0.3648 11887TIP3 H292236 7.979 6.516 0.083 0.2892 0.2886 0.5384 11888TIP3 OH292237 5.218 3.233 10.613 -0.6206 0.0627 -0.5847 11888TIP3 H192238 5.130 3.257 10.642 -0.6231 0.3768 -0.8559 11888TIP3 H292239 5.255 3.313 10.576 0.1969 0.2295 0.5256 11889TIP3 OH292240 1.705 5.195 9.034 0.1734 -0.2978 -0.1924 11889TIP3 H192241 1.721 5.236 9.120 1.5695 0.0168 -0.5732 11889TIP3 H292242 1.744 5.108 9.042 -2.7394 -1.6492 0.5945 11890TIP3 OH292243 4.906 5.851 4.139 -0.2304 0.8352 0.7155 11890TIP3 H192244 4.831 5.860 4.197 -1.1899 0.8580 -0.4788 11890TIP3 H292245 4.977 5.897 4.184 -0.9008 0.7391 1.9071 11891TIP3 OH292246 7.134 8.506 1.628 0.0203 0.8225 -0.6522 11891TIP3 H192247 7.177 8.421 1.628 -3.0995 -0.9114 0.6754 11891TIP3 H292248 7.078 8.504 1.551 -0.7515 1.2558 -0.1167 11892TIP3 OH292249 0.345 7.814 11.728 0.8331 -0.2897 0.5103 11892TIP3 H192250 0.377 7.756 11.797 -0.2077 -0.0506 1.2262 11892TIP3 H292251 0.331 7.898 11.771 -1.9846 -0.7071 0.6543 11893TIP3 OH292252 7.559 5.277 3.650 0.0892 0.4512 -0.3368 11893TIP3 H192253 7.636 5.334 3.650 -0.3402 1.0419 -0.4209 11893TIP3 H292254 7.519 5.291 3.565 0.9829 -1.3884 -1.1124 11894TIP3 OH292255 4.071 4.257 2.228 -0.0991 -0.2587 -0.2508 11894TIP3 H192256 4.002 4.240 2.293 -0.2300 1.0452 -0.0195 11894TIP3 H292257 4.150 4.219 2.265 0.0309 1.2877 1.1465 11895TIP3 OH292258 9.219 9.418 11.176 -0.6387 -0.5109 0.4906 11895TIP3 H192259 9.261 9.337 11.147 1.9436 1.1314 -0.7256 11895TIP3 H292260 9.163 9.444 11.103 0.4660 0.0258 -0.1977 11896TIP3 OH292261 10.382 11.114 11.377 0.0424 0.3334 -0.1100 11896TIP3 H192262 10.395 11.024 11.348 -3.1114 0.1686 -1.4492 11896TIP3 H292263 10.335 11.106 11.460 -1.4828 0.6840 -0.9126 11897TIP3 OH292264 2.334 7.999 3.887 0.0048 0.5778 -0.1370 11897TIP3 H192265 2.298 8.047 3.813 -1.7796 0.2686 0.4663 11897TIP3 H292266 2.305 8.048 3.964 -1.1751 -0.9607 0.4567 11898TIP3 OH292267 11.479 10.660 13.021 0.5490 -0.2765 0.3688 11898TIP3 H192268 11.496 10.716 13.097 -0.1891 -1.1411 1.1980 11898TIP3 H292269 11.556 10.671 12.965 1.0321 0.5007 1.1652 11899TIP3 OH292270 0.439 3.024 11.260 -0.0933 -0.2466 -0.8072 11899TIP3 H192271 0.352 3.050 11.232 0.0125 -0.1105 -1.0032 11899TIP3 H292272 0.491 3.104 11.257 -0.2268 -0.1017 0.3327 11900TIP3 OH292273 8.206 8.242 10.479 -0.5573 -0.0403 -0.2821 11900TIP3 H192274 8.232 8.314 10.537 -0.1361 0.1486 -0.7052 11900TIP3 H292275 8.283 8.226 10.425 -0.9814 -0.1603 -0.8540 11901TIP3 OH292276 10.330 4.057 12.934 0.0371 -0.6975 -0.1432 11901TIP3 H192277 10.382 4.011 12.868 -2.7930 -3.0614 -0.9298 11901TIP3 H292278 10.279 3.988 12.976 -1.2460 1.2781 1.7106 11902TIP3 OH292279 8.305 2.856 0.416 -0.0131 0.3544 -0.4470 11902TIP3 H192280 8.376 2.888 0.472 0.2884 -0.7160 -0.2016 11902TIP3 H292281 8.265 2.936 0.381 2.1442 1.0143 -1.6564 11903TIP3 OH292282 8.227 5.151 9.286 0.6219 -0.1315 -0.3227 11903TIP3 H192283 8.259 5.128 9.373 -2.4818 1.2452 1.3541 11903TIP3 H292284 8.162 5.084 9.265 1.9924 -0.9873 -2.0770 11904TIP3 OH292285 8.416 4.210 2.505 -0.2925 -0.0208 0.0734 11904TIP3 H192286 8.328 4.217 2.543 -0.3064 -1.4178 0.3820 11904TIP3 H292287 8.474 4.236 2.576 -0.4386 0.3287 0.0648 11905TIP3 OH292288 9.787 10.887 0.707 0.4026 -1.0397 -0.3494 11905TIP3 H192289 9.803 10.814 0.647 -0.0587 -0.1150 -1.6693 11905TIP3 H292290 9.713 10.858 0.760 -1.0315 -0.8804 -2.1309 11906TIP3 OH292291 2.213 6.654 10.892 0.1864 0.0197 -0.7357 11906TIP3 H192292 2.260 6.718 10.838 0.4971 0.5476 0.1431 11906TIP3 H292293 2.263 6.651 10.974 -0.1485 -0.9349 -0.5539 11907TIP3 OH292294 0.597 5.127 10.722 0.4657 0.7651 0.1054 11907TIP3 H192295 0.578 5.206 10.672 1.0169 1.4097 0.9017 11907TIP3 H292296 0.689 5.108 10.703 0.2158 0.0264 -0.4556 11908TIP3 OH292297 1.086 11.175 12.794 0.0156 -0.0644 -0.4378 11908TIP3 H192298 1.011 11.129 12.755 0.4009 -0.6298 -0.5247 11908TIP3 H292299 1.085 11.261 12.752 0.4929 -0.6988 -1.8397 11909TIP3 OH292300 9.237 4.354 8.188 -0.4849 0.2009 0.1357 11909TIP3 H192301 9.266 4.436 8.148 -0.2946 1.7613 3.1602 11909TIP3 H292302 9.319 4.309 8.212 -0.5701 0.3369 0.6967 11910TIP3 OH292303 8.092 11.377 3.670 -0.3926 0.1831 0.2154 11910TIP3 H192304 8.149 11.301 3.688 2.0618 1.6174 -0.9416 11910TIP3 H292305 8.128 11.414 3.589 -1.6362 2.4696 0.6479 11911TIP3 OH292306 6.909 4.181 2.362 0.2730 0.5649 0.3726 11911TIP3 H192307 6.979 4.116 2.362 -0.1819 0.0724 0.3389 11911TIP3 H292308 6.899 4.205 2.454 0.4377 0.5850 0.3860 11912TIP3 OH292309 8.079 0.185 8.775 0.5241 -0.2399 0.1626 11912TIP3 H192310 7.988 0.208 8.756 0.2318 0.3478 2.0677 11912TIP3 H292311 8.109 0.252 8.836 2.0668 -0.7615 0.0256 11913TIP3 OH292312 4.743 11.551 9.441 -0.2667 -0.0600 0.1124 11913TIP3 H192313 4.788 11.609 9.502 -1.1765 0.3334 0.4402 11913TIP3 H292314 4.716 11.476 9.494 -0.8688 0.1800 0.1576 11914TIP3 OH292315 1.081 0.570 9.771 0.3302 0.5237 -0.3229 11914TIP3 H192316 1.165 0.533 9.799 0.0591 1.5803 2.1711 11914TIP3 H292317 1.105 0.651 9.726 0.6764 1.1239 0.8917 11915TIP3 OH292318 2.838 5.538 9.962 -0.0229 0.9681 0.1626 11915TIP3 H192319 2.809 5.605 9.900 0.2497 0.7917 -0.1567 11915TIP3 H292320 2.768 5.536 10.028 -0.3467 1.1152 -0.1683 11916TIP3 OH292321 2.820 7.040 10.316 -0.1174 0.3063 0.1972 11916TIP3 H192322 2.892 6.981 10.294 -0.1825 0.1784 0.3260 11916TIP3 H292323 2.750 7.016 10.256 -0.7356 -0.8801 1.3253 11917TIP3 OH292324 5.017 1.484 1.191 -0.3987 0.2697 -0.5195 11917TIP3 H192325 5.014 1.549 1.121 -1.6388 1.4552 0.5843 11917TIP3 H292326 4.928 1.480 1.225 0.2431 0.0211 1.2586 11918TIP3 OH292327 0.393 8.242 3.344 -0.3727 0.0919 0.1032 11918TIP3 H192328 0.349 8.157 3.338 0.0412 -0.1509 0.4551 11918TIP3 H292329 0.322 8.305 3.358 -0.9015 0.0797 -2.1606 11919TIP3 OH292330 7.437 4.792 10.898 0.1075 0.3371 0.0551 11919TIP3 H192331 7.481 4.744 10.969 -2.1530 -2.2514 -0.1581 11919TIP3 H292332 7.508 4.813 10.837 1.7168 0.3370 1.8185 11920TIP3 OH292333 8.348 3.154 8.876 0.0370 0.1322 -0.2762 11920TIP3 H192334 8.440 3.180 8.885 1.0254 -2.6599 -1.0251 11920TIP3 H292335 8.341 3.122 8.786 -1.4096 -0.5680 0.0553 11921TIP3 OH292336 9.899 0.970 9.876 0.2101 0.1854 -0.2075 11921TIP3 H192337 9.971 0.943 9.819 0.9600 0.2914 0.6743 11921TIP3 H292338 9.860 0.888 9.907 -0.2198 0.1269 -0.8757 11922TIP3 OH292339 2.787 7.263 10.605 0.0823 -0.1469 -0.3254 11922TIP3 H192340 2.827 7.176 10.614 0.0867 -0.1418 -0.2946 11922TIP3 H292341 2.858 7.319 10.575 -0.5855 -0.8188 -3.6118 11923TIP3 OH292342 9.125 10.095 13.536 -0.6396 -0.1040 -0.5417 11923TIP3 H192343 9.198 10.061 13.483 1.2056 0.1271 1.7153 11923TIP3 H292344 9.095 10.172 13.488 3.5639 2.4560 0.4386 11924TIP3 OH292345 7.282 9.192 1.164 -0.3933 -0.3082 -0.3554 11924TIP3 H192346 7.364 9.233 1.139 -0.7758 2.1845 2.0223 11924TIP3 H292347 7.301 9.149 1.247 -1.3325 -0.3186 -0.1361 11925TIP3 OH292348 4.807 3.998 0.928 -0.3615 0.4179 -0.6554 11925TIP3 H192349 4.890 3.950 0.920 -0.3651 0.3725 -0.4228 11925TIP3 H292350 4.740 3.933 0.905 -0.3860 0.2259 -0.0453 11926TIP3 OH292351 6.059 6.207 10.829 0.3944 0.6400 -0.0421 11926TIP3 H192352 6.138 6.232 10.876 -0.1158 -1.0713 1.8368 11926TIP3 H292353 6.000 6.281 10.841 1.3771 1.5887 -0.7903 11927TIP3 OH292354 9.297 9.238 2.693 0.5610 0.0884 -0.0195 11927TIP3 H192355 9.372 9.293 2.716 -0.9841 1.6686 1.5701 11927TIP3 H292356 9.228 9.300 2.670 -0.6006 -1.2807 -0.3879 11928TIP3 OH292357 3.516 7.320 12.119 0.4104 0.0442 0.1053 11928TIP3 H192358 3.566 7.281 12.190 1.2231 -0.6130 -0.7915 11928TIP3 H292359 3.521 7.256 12.048 -0.1445 0.7937 -0.6359 11929TIP3 OH292360 10.933 10.150 9.377 0.1279 0.6435 0.1358 11929TIP3 H192361 10.958 10.212 9.446 0.6853 1.8408 -1.0688 11929TIP3 H292362 10.954 10.197 9.296 0.3728 -1.0675 -0.8345 11930TIP3 OH292363 5.570 5.649 11.620 -0.4641 0.3652 0.1224 11930TIP3 H192364 5.653 5.680 11.584 0.6269 -1.4543 0.9019 11930TIP3 H292365 5.507 5.660 11.549 0.5194 1.4631 -0.6070 11931TIP3 OH292366 11.083 3.458 9.678 -0.2089 0.1300 -0.6821 11931TIP3 H192367 11.021 3.481 9.609 -2.6541 2.0297 1.8875 11931TIP3 H292368 11.030 3.410 9.742 1.2438 0.7190 1.0528 11932TIP3 OH292369 4.533 4.391 2.976 0.0854 -0.1480 -0.4241 11932TIP3 H192370 4.462 4.424 3.031 1.2915 -0.5181 1.4774 11932TIP3 H292371 4.598 4.461 2.975 0.4696 -0.5006 -0.6309 11933TIP3 OH292372 3.675 5.955 12.781 -0.3288 0.4720 -0.4036 11933TIP3 H192373 3.754 5.926 12.828 0.6414 2.7427 -0.5119 11933TIP3 H292374 3.602 5.917 12.831 0.7763 -0.9533 0.2144 11934TIP3 OH292375 6.200 5.551 9.706 -0.0290 -0.3926 0.3024 11934TIP3 H192376 6.191 5.592 9.792 1.1326 0.3646 0.0870 11934TIP3 H292377 6.268 5.485 9.718 0.8975 0.4194 -0.2377 11935TIP3 OH292378 9.755 3.744 9.571 0.3668 -0.2857 -0.1934 11935TIP3 H192379 9.689 3.805 9.603 0.5476 0.6569 -1.5294 11935TIP3 H292380 9.717 3.658 9.583 -0.9545 0.2267 -0.5746 11936TIP3 OH292381 11.632 4.315 9.377 -0.7233 -0.2152 0.5270 11936TIP3 H192382 11.552 4.363 9.353 0.3016 1.6641 0.6964 11936TIP3 H292383 11.632 4.315 9.472 -0.6436 -0.4270 0.5259 11937TIP3 OH292384 2.450 7.749 12.433 -0.2488 0.3410 0.1679 11937TIP3 H192385 2.379 7.813 12.429 -1.1626 -0.6543 -0.2245 11937TIP3 H292386 2.498 7.761 12.352 -2.3057 -1.4904 -1.4714 11938TIP3 OH292387 7.875 6.455 9.647 -0.2307 0.4582 0.6333 11938TIP3 H192388 7.789 6.494 9.627 -0.0353 0.4105 -0.3727 11938TIP3 H292389 7.922 6.459 9.564 0.3107 -0.6224 0.8727 11939TIP3 OH292390 7.276 2.384 9.698 -0.3445 -0.6812 0.3589 11939TIP3 H192391 7.200 2.403 9.753 0.5337 0.7454 1.1453 11939TIP3 H292392 7.297 2.292 9.717 -1.6331 -0.9845 0.3978 11940TIP3 OH292393 5.806 3.972 13.173 0.0234 -0.5092 0.5525 11940TIP3 H192394 5.832 3.882 13.195 1.7214 -0.0977 0.3814 11940TIP3 H292395 5.784 3.968 13.080 -1.8017 -1.1207 0.9831 11941TIP3 OH292396 8.679 4.074 10.071 0.4039 -0.1258 -0.0990 11941TIP3 H192397 8.773 4.058 10.082 0.2577 -0.7082 0.3338 11941TIP3 H292398 8.664 4.159 10.113 0.9743 0.6446 -1.3694 11942TIP3 OH292399 5.778 7.811 10.187 -0.0943 0.6910 0.7914 11942TIP3 H192400 5.831 7.731 10.191 -0.2427 0.6050 1.0668 11942TIP3 H292401 5.691 7.780 10.163 0.3505 1.0029 -1.4071 11943TIP3 OH292402 9.365 1.267 9.196 0.6758 -0.8624 -0.4424 11943TIP3 H192403 9.389 1.180 9.164 -0.6643 -0.8183 -1.7156 11943TIP3 H292404 9.435 1.325 9.166 0.6222 -1.2145 -1.2622 11944TIP3 OH292405 8.638 4.131 9.324 -0.5044 0.1477 0.2399 11944TIP3 H192406 8.683 4.062 9.373 0.0474 0.9470 0.8895 11944TIP3 H292407 8.703 4.161 9.260 -0.9044 -0.2494 -0.3641 11945TIP3 OH292408 3.026 5.283 13.476 0.5552 -0.0846 0.1877 11945TIP3 H192409 3.021 5.348 13.546 -0.5182 0.6166 -0.5029 11945TIP3 H292410 2.992 5.329 13.399 -1.5387 -1.8455 -0.0264 11946TIP3 OH292411 11.271 2.872 12.418 -0.0379 0.5633 -0.0042 11946TIP3 H192412 11.356 2.842 12.385 -1.0251 -0.5761 -1.6801 11946TIP3 H292413 11.274 2.967 12.406 1.0996 0.5817 0.2428 11947TIP3 OH292414 1.501 2.814 3.073 -0.5669 0.2086 0.0989 11947TIP3 H192415 1.408 2.832 3.086 -0.3950 1.1473 0.0884 11947TIP3 H292416 1.537 2.811 3.162 -0.6280 -0.2771 0.1080 11948TIP3 OH292417 1.522 2.299 10.769 -0.1760 0.0183 -0.7432 11948TIP3 H192418 1.511 2.251 10.850 0.1099 1.7699 0.3834 11948TIP3 H292419 1.443 2.281 10.719 -0.2740 -1.2190 -0.1786 11949TIP3 OH292420 6.696 0.394 9.401 -0.3424 0.0441 1.0250 11949TIP3 H192421 6.741 0.310 9.403 -0.5148 -0.1094 -0.3768 11949TIP3 H292422 6.689 0.415 9.308 0.7544 2.1831 1.3599 11950TIP3 OH292423 4.779 4.335 10.305 -0.7435 0.4597 0.6565 11950TIP3 H192424 4.754 4.360 10.394 -1.8895 0.0272 0.4673 11950TIP3 H292425 4.854 4.277 10.317 0.1710 1.7132 1.2382 11951TIP3 OH292426 1.923 0.699 4.572 -0.4769 -0.1622 0.4332 11951TIP3 H192427 1.959 0.730 4.655 0.3010 -0.7859 0.3390 11951TIP3 H292428 1.931 0.775 4.513 -2.4481 0.7994 1.3001 11952TIP3 OH292429 1.928 1.153 2.243 0.5561 0.1480 -0.1203 11952TIP3 H192430 1.955 1.108 2.323 0.8237 0.1674 -0.2002 11952TIP3 H292431 1.854 1.208 2.270 0.4987 -0.0217 0.0651 11953TIP3 OH292432 1.816 4.869 13.307 0.3922 -0.1714 -0.5570 11953TIP3 H192433 1.809 4.802 13.239 2.3509 0.4978 -1.4993 11953TIP3 H292434 1.814 4.821 13.389 1.4602 -1.3853 -1.2094 11954TIP3 OH292435 3.830 3.782 11.308 0.1756 0.0670 -0.1763 11954TIP3 H192436 3.923 3.778 11.327 0.6682 1.8418 -1.8982 11954TIP3 H292437 3.823 3.766 11.214 -1.0936 1.1825 -0.3170 11955TIP3 OH292438 5.521 4.315 1.423 -0.3325 -0.1503 1.0436 11955TIP3 H192439 5.522 4.408 1.443 -2.3454 -0.2872 2.0537 11955TIP3 H292440 5.453 4.279 1.480 -1.0364 -1.8835 -0.7572 11956TIP3 OH292441 4.856 3.179 11.869 0.5937 0.2280 -0.1502 11956TIP3 H192442 4.853 3.126 11.949 -1.4290 1.5216 0.7166 11956TIP3 H292443 4.780 3.151 11.818 1.1629 0.2859 -1.0496 11957TIP3 OH292444 10.465 2.189 10.185 0.4819 -0.0125 0.6844 11957TIP3 H192445 10.542 2.245 10.181 0.9834 -0.5158 2.5919 11957TIP3 H292446 10.396 2.245 10.220 -0.2577 0.6057 -1.5523 11958TIP3 OH292447 2.119 8.928 13.383 0.2565 -0.2794 -0.2888 11958TIP3 H192448 2.082 8.924 13.295 -1.0412 1.0575 0.1430 11958TIP3 H292449 2.060 8.986 13.431 1.5123 -0.1421 1.1820 11959TIP3 OH292450 1.519 7.662 11.890 0.0252 -0.6281 -0.0307 11959TIP3 H192451 1.580 7.716 11.939 -0.8351 0.5227 -0.1904 11959TIP3 H292452 1.571 7.587 11.860 1.1001 -0.1748 0.6692 11960TIP3 OH292453 6.763 1.771 13.400 -0.4864 0.2556 -0.7387 11960TIP3 H192454 6.749 1.718 13.322 -0.4789 -1.5482 0.4296 11960TIP3 H292455 6.682 1.762 13.450 -0.1664 0.6730 -0.1300 11961TIP3 OH292456 8.112 1.464 10.672 0.3049 0.5360 -0.6899 11961TIP3 H192457 8.060 1.452 10.752 0.9726 1.5776 -0.0690 11961TIP3 H292458 8.074 1.402 10.609 -1.3515 0.9042 -0.1162 11962TIP3 OH292459 3.312 5.438 9.570 -0.2914 -0.4454 0.0574 11962TIP3 H192460 3.236 5.491 9.594 -0.9638 -1.6951 0.8223 11962TIP3 H292461 3.305 5.360 9.625 1.0112 -1.0444 -0.5764 11963TIP3 OH292462 8.761 1.236 1.731 -0.0262 0.0050 0.2836 11963TIP3 H192463 8.797 1.269 1.648 -0.3816 0.7993 0.4381 11963TIP3 H292464 8.666 1.240 1.719 -0.1422 1.9089 1.3784 11964TIP3 OH292465 3.311 4.669 12.508 0.2229 -0.1327 0.7717 11964TIP3 H192466 3.338 4.650 12.598 2.8958 0.6510 0.1901 11964TIP3 H292467 3.379 4.725 12.473 -1.9726 1.6023 -1.0371 11965TIP3 OH292468 9.140 5.170 9.910 0.0195 0.4554 -0.3443 11965TIP3 H192469 9.077 5.193 9.842 -1.0201 -0.9474 0.0886 11965TIP3 H292470 9.220 5.148 9.864 -1.1619 -2.2050 -1.3498 11966TIP3 OH292471 4.838 0.829 12.454 0.2437 -0.3682 -0.4317 11966TIP3 H192472 4.797 0.871 12.379 0.6554 0.4452 -0.2126 11966TIP3 H292473 4.897 0.763 12.416 0.3199 -0.0788 -0.8179 11967TIP3 OH292474 5.942 10.078 12.383 -0.4882 -0.0504 0.0007 11967TIP3 H192475 5.908 9.995 12.414 2.1340 -0.2455 2.8111 11967TIP3 H292476 5.908 10.086 12.294 -2.6363 -3.0031 0.4100 11968TIP3 OH292477 11.119 8.191 3.300 0.3022 0.7036 -0.2664 11968TIP3 H192478 11.139 8.231 3.215 -0.5200 0.9269 -0.3734 11968TIP3 H292479 11.202 8.156 3.331 0.3120 -1.0533 -2.0282 11969TIP3 OH292480 5.810 5.686 1.949 0.5667 -0.0511 0.1647 11969TIP3 H192481 5.777 5.613 1.897 -0.2323 0.0485 0.5255 11969TIP3 H292482 5.891 5.712 1.904 0.6013 -0.8366 -0.2431 11970TIP3 OH292483 5.254 7.453 9.290 -0.6307 -0.1433 0.0265 11970TIP3 H192484 5.233 7.495 9.206 -2.0116 -0.4195 0.1974 11970TIP3 H292485 5.202 7.502 9.354 -1.4962 -1.4701 0.3659 11971TIP3 OH292486 6.696 3.724 10.502 -0.2503 -0.3324 -0.4217 11971TIP3 H192487 6.746 3.644 10.516 -0.4690 -0.4523 -0.3082 11971TIP3 H292488 6.628 3.722 10.570 1.8002 1.6778 1.8724 11972TIP3 OH292489 7.352 1.741 9.189 0.1336 0.6298 -0.2361 11972TIP3 H192490 7.414 1.674 9.220 0.3247 -0.0473 -1.9717 11972TIP3 H292491 7.293 1.754 9.263 2.4391 1.5032 1.6002 11973TIP3 OH292492 10.473 4.650 0.115 -0.2784 0.1137 -0.7693 11973TIP3 H192493 10.558 4.631 0.074 1.0589 0.2391 1.7273 11973TIP3 H292494 10.483 4.739 0.150 -0.3677 -0.8741 1.9489 11974TIP3 OH292495 8.442 2.636 12.855 -0.9837 0.2881 -0.2134 11974TIP3 H192496 8.471 2.727 12.854 -0.5043 0.1393 -1.3597 11974TIP3 H292497 8.347 2.641 12.847 -1.2296 0.7402 2.3066 11975TIP3 OH292498 10.116 2.480 11.575 0.1069 -0.1050 -0.0375 11975TIP3 H192499 10.071 2.492 11.659 0.7513 -0.0967 0.3192 11975TIP3 H292500 10.179 2.552 11.572 -2.0429 1.8582 -2.0163 11976TIP3 OH292501 4.059 10.059 1.141 0.0203 -0.0869 -0.2689 11976TIP3 H192502 4.016 10.060 1.226 -0.7130 0.4203 -0.6316 11976TIP3 H292503 4.020 10.133 1.094 1.1687 0.2796 -0.6709 11977TIP3 OH292504 5.558 7.111 11.136 0.1197 -0.3415 -0.2048 11977TIP3 H192505 5.523 7.059 11.209 1.4900 0.0695 0.7828 11977TIP3 H292506 5.653 7.104 11.145 0.3147 0.2997 -1.5483 11978TIP3 OH292507 1.410 4.537 13.439 -0.1408 -0.1570 0.3667 11978TIP3 H192508 1.377 4.627 13.442 -0.4243 -0.2815 1.5829 11978TIP3 H292509 1.488 4.539 13.493 1.1448 -0.1749 -1.3965 11979TIP3 OH292510 8.393 0.296 0.115 0.2631 -0.0964 0.0310 11979TIP3 H192511 8.339 0.345 0.054 1.1869 2.3040 1.0178 11979TIP3 H292512 8.372 0.332 0.201 1.6161 -0.8371 0.7149 11980TIP3 OH292513 9.477 0.028 12.754 0.3777 0.5386 -0.7492 11980TIP3 H192514 9.488 0.003 12.846 0.6238 -1.8152 -1.3394 11980TIP3 H292515 9.389 -0.004 12.731 1.2414 -1.1758 -1.9205 11981TIP3 OH292516 9.413 8.006 8.920 -0.0905 0.5648 -0.3339 11981TIP3 H192517 9.464 8.027 8.999 0.9303 3.8047 -1.6619 11981TIP3 H292518 9.455 7.928 8.885 1.0608 0.5133 1.0377 11982TIP3 OH292519 0.255 6.087 8.859 0.4232 0.1358 -0.6099 11982TIP3 H192520 0.206 6.024 8.912 1.6547 0.0655 0.5133 11982TIP3 H292521 0.256 6.049 8.771 0.6891 -1.1617 -0.0746 11983TIP3 OH292522 4.907 1.314 12.276 0.2901 -0.2311 0.0481 11983TIP3 H192523 4.840 1.341 12.212 -0.5408 1.0975 1.4089 11983TIP3 H292524 4.982 1.370 12.256 0.8407 -1.3177 -1.1020 11984TIP3 OH292525 9.861 7.759 9.793 -0.5643 0.1606 0.0470 11984TIP3 H192526 9.769 7.782 9.800 -1.1575 -1.5860 -1.2436 11984TIP3 H292527 9.888 7.739 9.882 -1.7662 -0.4457 0.2890 11985TIP3 OH292528 9.300 5.376 9.755 -0.0367 0.0471 0.3608 11985TIP3 H192529 9.395 5.379 9.761 0.0443 1.3430 -1.0399 11985TIP3 H292530 9.271 5.465 9.777 -0.9038 -0.2302 0.4020 11986TIP3 OH292531 9.508 1.004 0.617 -0.3759 0.1685 0.4093 11986TIP3 H192532 9.454 1.002 0.538 0.8956 0.4274 -0.5009 11986TIP3 H292533 9.548 0.916 0.620 0.7368 0.6306 -0.1043 11987TIP3 OH292534 6.793 1.302 10.941 0.6592 0.2334 -0.2336 11987TIP3 H192535 6.752 1.275 11.023 -0.3145 0.1234 -0.7426 11987TIP3 H292536 6.720 1.320 10.882 1.3421 0.0749 -1.1588 11988TIP3 OH292537 8.318 1.944 9.111 -0.0739 0.2538 -0.2342 11988TIP3 H192538 8.354 1.865 9.069 0.0188 -0.7709 1.6704 11988TIP3 H292539 8.395 1.995 9.136 -0.1380 1.3988 -2.1484 11989TIP3 OH292540 4.550 4.646 10.945 0.4678 0.2517 0.8440 11989TIP3 H192541 4.510 4.727 10.977 -0.4612 -0.7013 2.2049 11989TIP3 H292542 4.643 4.667 10.938 0.0391 1.9344 -0.5153 11990TIP3 OH292543 6.752 4.751 11.574 0.3571 0.2535 -0.3351 11990TIP3 H192544 6.702 4.746 11.492 0.8864 -0.7393 -0.6095 11990TIP3 H292545 6.771 4.660 11.596 1.1067 0.5662 0.3525 11991TIP3 OH292546 10.258 8.443 13.395 0.3612 0.4721 0.2869 11991TIP3 H192547 10.223 8.370 13.446 0.7834 0.9009 1.2126 11991TIP3 H292548 10.206 8.519 13.423 -0.1654 0.5202 -0.7649 11992TIP3 OH292549 6.948 1.764 9.548 0.3239 -0.1913 -0.2847 11992TIP3 H192550 6.975 1.722 9.630 -0.1536 1.2891 0.6731 11992TIP3 H292551 6.929 1.855 9.573 -0.1976 0.1938 -1.9732 11993TIP3 OH292552 11.140 4.051 12.910 0.1796 -0.0351 -0.8076 11993TIP3 H192553 11.141 4.036 13.004 -1.3522 1.0805 -0.5837 11993TIP3 H292554 11.115 3.966 12.872 -0.5123 -0.1474 -0.1144 11994TIP3 OH292555 4.340 6.767 1.993 -0.4786 -0.2243 0.0116 11994TIP3 H192556 4.406 6.706 1.959 0.3657 0.4602 0.3542 11994TIP3 H292557 4.281 6.713 2.045 -0.2386 -0.8755 -0.3846 11995TIP3 OH292558 4.665 7.090 11.887 0.2656 0.5009 0.4209 11995TIP3 H192559 4.577 7.061 11.910 -0.5434 1.2044 -1.5090 11995TIP3 H292560 4.719 7.067 11.962 -0.9674 -2.6525 0.4843 11996TIP3 OH292561 8.660 6.815 8.604 -0.3620 -0.4132 0.2564 11996TIP3 H192562 8.645 6.884 8.669 -0.2981 0.4588 -0.6408 11996TIP3 H292563 8.674 6.862 8.522 -2.5199 -1.5189 -0.8335 11997TIP3 OH292564 8.558 4.987 9.478 -0.2881 -0.1238 -0.1550 11997TIP3 H192565 8.538 4.898 9.508 0.1340 -0.8859 -2.0339 11997TIP3 H292566 8.479 5.037 9.499 -0.4705 -0.8798 1.0870 11998TIP3 OH292567 10.534 1.137 9.660 0.7068 0.6588 -0.8877 11998TIP3 H192568 10.526 1.067 9.724 0.8618 0.9518 -0.5415 11998TIP3 H292569 10.445 1.171 9.649 0.8214 1.1978 -0.1543 11999TIP3 OH292570 4.520 4.015 9.515 0.1467 -0.5405 1.0265 11999TIP3 H192571 4.477 4.064 9.444 1.5095 -1.5791 -0.5919 11999TIP3 H292572 4.447 3.982 9.568 -0.8665 1.3165 0.8814 12000TIP3 OH292573 7.124 4.326 4.653 -0.0727 -0.0804 -0.3168 12000TIP3 H192574 7.194 4.343 4.591 1.7642 -5.6444 -0.2488 12000TIP3 H292575 7.141 4.387 4.726 3.1840 0.4671 -1.3742 12001TIP3 OH292576 5.027 8.964 10.444 0.5181 -0.2885 0.5766 12001TIP3 H192577 5.039 8.896 10.378 -0.3366 -0.9108 1.0474 12001TIP3 H292578 4.983 8.920 10.516 0.1531 0.7160 0.9858 12002TIP3 OH292579 9.586 1.290 8.948 0.4993 -0.0663 0.1590 12002TIP3 H192580 9.507 1.305 8.895 0.2121 -1.7876 0.0418 12002TIP3 H292581 9.601 1.196 8.942 2.3851 0.1833 0.4619 12003TIP3 OH292582 6.907 9.053 12.113 -0.5133 0.0998 0.7034 12003TIP3 H192583 6.969 9.104 12.166 1.0508 -0.0946 -0.8373 12003TIP3 H292584 6.853 9.119 12.070 -0.0985 0.3566 0.5691 12004TIP3 OH292585 0.889 4.624 0.450 0.6479 0.5547 0.2408 12004TIP3 H192586 0.976 4.639 0.414 0.5057 -0.4191 -0.5546 12004TIP3 H292587 0.876 4.696 0.511 1.4007 1.5748 -0.7512 12005TIP3 OH292588 2.433 1.036 12.943 -0.3500 -0.5876 0.0181 12005TIP3 H192589 2.343 1.017 12.917 0.2403 -2.8446 -0.5813 12005TIP3 H292590 2.444 1.130 12.926 -3.2898 0.3367 2.4166 12006TIP3 OH292591 2.077 2.301 12.273 0.5813 0.0528 -0.3708 12006TIP3 H192592 2.156 2.331 12.319 0.8776 0.3782 -1.0747 12006TIP3 H292593 2.051 2.376 12.219 -0.5837 0.1767 0.3273 12007TIP3 OH292594 7.766 0.764 1.920 0.2279 -0.6630 0.0777 12007TIP3 H192595 7.798 0.840 1.968 -0.0946 -0.7194 0.3848 12007TIP3 H292596 7.689 0.735 1.968 0.6458 -1.4989 0.2706 12008TIP3 OH292597 0.506 2.033 13.285 -0.0370 0.1978 -0.4051 12008TIP3 H192598 0.449 2.094 13.333 2.4045 2.3074 0.0563 12008TIP3 H292599 0.550 1.983 13.354 -0.5714 -0.6954 -0.7068 12009TIP3 OH292600 0.887 0.592 12.896 0.5184 -0.3327 0.0564 12009TIP3 H192601 0.804 0.635 12.871 0.4458 0.0579 0.9061 12009TIP3 H292602 0.881 0.504 12.859 0.5562 0.2886 -1.5178 12010TIP3 OH292603 10.267 3.460 9.070 0.4540 0.3346 -0.0086 12010TIP3 H192604 10.299 3.420 9.151 -0.5859 -1.3972 -0.3890 12010TIP3 H292605 10.174 3.438 9.068 -0.4061 3.5168 0.1114 12011TIP3 OH292606 6.525 4.045 0.848 -0.3276 0.0569 0.3947 12011TIP3 H192607 6.611 4.005 0.833 -0.3842 -0.2792 0.9469 12011TIP3 H292608 6.535 4.094 0.929 -0.8676 -0.6238 0.8899 12012TIP3 OH292609 7.618 6.756 2.782 0.1035 -0.2632 0.1386 12012TIP3 H192610 7.617 6.758 2.686 1.8813 0.1887 0.0937 12012TIP3 H292611 7.594 6.844 2.808 -0.2588 -0.3528 0.1158 12013TIP3 OH292612 6.129 2.447 11.452 0.1722 0.2514 0.5044 12013TIP3 H192613 6.183 2.384 11.499 1.3595 -0.2223 -1.4164 12013TIP3 H292614 6.085 2.396 11.384 0.3795 1.3142 -0.4571 12014TIP3 OH292615 2.586 1.667 10.497 -0.0683 0.0218 -0.5153 12014TIP3 H192616 2.652 1.731 10.467 -0.9825 1.2971 0.1185 12014TIP3 H292617 2.620 1.583 10.467 2.5484 0.4564 0.9443 12015TIP3 OH292618 11.353 10.896 2.620 -0.1551 0.2552 -0.2220 12015TIP3 H192619 11.394 10.917 2.537 0.4552 -0.7280 -0.1876 12015TIP3 H292620 11.395 10.814 2.648 0.8190 1.3700 1.8399 12016TIP3 OH292621 8.419 9.948 10.421 -0.1009 -0.2482 0.0885 12016TIP3 H192622 8.401 9.891 10.496 -1.3905 -0.2086 -0.1629 12016TIP3 H292623 8.370 9.908 10.349 0.6079 0.0749 -0.5922 12017TIP3 OH292624 6.594 0.408 12.144 -0.4213 0.0273 -0.1346 12017TIP3 H192625 6.671 0.433 12.094 -1.0458 -1.2097 -1.7996 12017TIP3 H292626 6.522 0.457 12.103 -0.9925 -1.2479 -0.6912 12018TIP3 OH292627 2.743 1.250 13.155 0.6795 0.1659 0.4748 12018TIP3 H192628 2.812 1.314 13.139 -1.2489 2.1117 -0.6630 12018TIP3 H292629 2.670 1.280 13.100 0.2640 -4.1516 -1.7254 12019TIP3 OH292630 5.532 1.465 8.855 -0.0542 0.1139 0.1035 12019TIP3 H192631 5.447 1.508 8.866 0.1622 0.2258 1.5858 12019TIP3 H292632 5.510 1.375 8.832 -0.6197 -0.0921 1.3526 12020TIP3 OH292633 7.055 8.006 9.427 0.2971 -0.7112 -0.0935 12020TIP3 H192634 6.982 7.963 9.383 0.4722 0.8852 -2.0961 12020TIP3 H292635 7.133 7.969 9.385 0.5993 -1.2287 0.9016 12021TIP3 OH292636 9.448 3.054 13.106 -0.2391 0.5410 0.2592 12021TIP3 H192637 9.465 3.110 13.182 -0.6065 2.3828 -0.9537 12021TIP3 H292638 9.507 3.086 13.039 -0.2639 -0.7387 -0.4052 12022TIP3 OH292639 6.803 4.088 4.316 -0.3565 0.4673 0.4788 12022TIP3 H192640 6.856 4.024 4.363 -0.3017 0.5028 0.4658 12022TIP3 H292641 6.716 4.049 4.312 -0.2368 0.2296 0.1540 12023TIP3 OH292642 8.349 9.525 9.420 0.2511 -0.5958 0.7962 12023TIP3 H192643 8.270 9.473 9.405 0.2786 -0.6850 0.9643 12023TIP3 H292644 8.421 9.466 9.398 0.2658 -0.4388 0.4101 12024TIP3 OH292645 2.607 4.926 0.849 0.1847 0.3920 0.2317 12024TIP3 H192646 2.695 4.963 0.839 0.8386 -0.9175 0.8812 12024TIP3 H292647 2.551 5.002 0.865 0.6524 1.5974 -3.0921 12025TIP3 OH292648 0.704 2.418 11.174 0.3646 -0.3804 -0.0716 12025TIP3 H192649 0.712 2.512 11.191 0.2871 -0.3011 -0.4543 12025TIP3 H292650 0.788 2.393 11.136 0.4412 -0.4985 0.1758 12026TIP3 OH292651 10.722 7.045 9.909 -0.1152 -0.2730 0.4017 12026TIP3 H192652 10.816 7.042 9.891 -0.5265 -0.2886 -2.0460 12026TIP3 H292653 10.705 6.963 9.957 0.7849 -1.4312 -1.1518 12027TIP3 OH292654 1.991 7.249 9.362 0.0817 0.1488 -0.1452 12027TIP3 H192655 1.992 7.306 9.285 1.6111 1.5672 0.8717 12027TIP3 H292656 1.898 7.236 9.380 -0.3201 2.0271 -0.6357 12028TIP3 OH292657 9.040 4.949 10.710 0.6344 0.5597 -0.2433 12028TIP3 H192658 8.956 4.967 10.754 1.6356 1.4961 1.3802 12028TIP3 H292659 9.048 4.854 10.714 0.3184 0.5645 0.9126 12029TIP3 OH292660 9.537 9.246 11.773 0.2367 0.1501 0.2651 12029TIP3 H192661 9.626 9.280 11.769 0.7213 -1.1834 -3.1072 12029TIP3 H292662 9.547 9.151 11.772 -1.2161 -0.0318 0.4158 12030TIP3 OH292663 4.168 5.395 12.502 -0.5601 -0.4153 -0.0114 12030TIP3 H192664 4.216 5.312 12.496 -0.5718 -0.4467 0.3301 12030TIP3 H292665 4.140 5.400 12.593 -2.4568 -1.1235 -0.4922 12031TIP3 OH292666 4.393 3.609 1.117 -0.3006 -0.5161 0.1354 12031TIP3 H192667 4.355 3.534 1.072 -0.5259 -1.3078 1.5968 12031TIP3 H292668 4.329 3.680 1.103 -1.7892 -1.5044 1.5098 12032TIP3 OH292669 9.135 8.916 11.200 0.4875 -0.5978 0.8274 12032TIP3 H192670 9.218 8.961 11.213 -0.5413 0.9186 2.6414 12032TIP3 H292671 9.102 8.901 11.289 -2.5699 1.6078 0.2297 12033TIP3 OH292672 11.563 7.535 12.481 0.4437 0.2948 0.4639 12033TIP3 H192673 11.566 7.609 12.421 0.4651 -0.5155 -0.5838 12033TIP3 H292674 11.570 7.573 12.568 -0.9687 1.6252 0.0315 12034TIP3 OH292675 7.941 8.333 10.376 0.0924 0.1538 -0.2922 12034TIP3 H192676 8.009 8.277 10.414 0.6832 0.1334 -1.3384 12034TIP3 H292677 7.922 8.294 10.291 1.5742 2.2966 -1.7229 12035TIP3 OH292678 9.071 1.672 8.397 -0.0591 0.3981 0.3937 12035TIP3 H192679 9.148 1.702 8.348 -0.2138 0.1916 0.0249 12035TIP3 H292680 9.021 1.752 8.415 1.7493 1.0288 3.3260 12036TIP3 OH292681 9.282 0.159 12.087 0.3211 -0.5474 0.0367 12036TIP3 H192682 9.260 0.252 12.087 1.4580 -0.2533 0.0639 12036TIP3 H292683 9.324 0.145 12.002 -0.8497 -1.3088 -0.4364 12037TIP3 OH292684 5.788 6.999 10.661 -0.0185 -0.3003 -0.6960 12037TIP3 H192685 5.850 6.930 10.638 -0.3401 -0.2405 -1.7899 12037TIP3 H292686 5.843 7.066 10.702 0.3886 -0.9294 -0.1894 12038TIP3 OH292687 8.456 10.875 12.241 0.3720 0.2486 -0.0291 12038TIP3 H192688 8.363 10.891 12.260 -0.7020 -2.3526 -2.4797 12038TIP3 H292689 8.477 10.796 12.290 -0.1610 -1.8930 -3.0412 12039TIP3 OH292690 11.605 9.707 1.487 0.0927 0.5115 -0.5315 12039TIP3 H192691 11.605 9.667 1.574 -0.0114 -2.2642 -1.7021 12039TIP3 H292692 11.514 9.732 1.473 -0.0444 0.2654 -0.1175 12040TIP3 OH292693 6.444 7.449 2.442 0.0523 0.1630 0.3746 12040TIP3 H192694 6.490 7.501 2.507 0.5685 -2.0679 1.8969 12040TIP3 H292695 6.352 7.452 2.468 0.2096 -0.4186 1.0370 12041TIP3 OH292696 3.013 4.568 10.155 0.1479 0.1473 0.2355 12041TIP3 H192697 2.971 4.503 10.099 1.8112 -2.1399 1.4698 12041TIP3 H292698 3.005 4.532 10.244 0.2971 2.1371 1.1076 12042TIP3 OH292699 10.587 6.863 10.921 0.1446 0.4212 -0.1747 12042TIP3 H192700 10.658 6.924 10.903 0.0504 1.1563 1.7276 12042TIP3 H292701 10.508 6.906 10.886 0.3451 0.5104 -0.5196 12043TIP3 OH292702 3.585 7.445 11.195 0.2019 -0.1629 0.4271 12043TIP3 H192703 3.673 7.481 11.180 0.0574 -0.6834 -2.0355 12043TIP3 H292704 3.535 7.520 11.228 0.2809 1.6958 -3.1532 12044TIP3 OH292705 6.009 5.601 10.427 0.2985 0.6736 0.3784 12044TIP3 H192706 5.946 5.566 10.364 -0.2284 0.8800 0.7830 12044TIP3 H292707 5.978 5.690 10.445 -1.5683 -0.4595 3.4662 12045TIP3 OH292708 7.857 8.342 9.099 0.3747 0.0375 0.1249 12045TIP3 H192709 7.803 8.312 9.026 0.3990 -0.1446 0.1820 12045TIP3 H292710 7.928 8.392 9.058 0.7965 -0.6766 -0.0195 12046TIP3 OH292711 3.257 10.312 0.822 0.0849 0.4456 0.1184 12046TIP3 H192712 3.312 10.258 0.766 -1.9593 -0.2323 -1.3764 12046TIP3 H292713 3.237 10.257 0.897 0.7309 0.3868 0.2532 12047TIP3 OH292714 4.904 5.875 10.402 0.8000 -0.6287 0.0142 12047TIP3 H192715 4.998 5.859 10.392 0.8240 -0.2356 -0.4318 12047TIP3 H292716 4.890 5.961 10.362 0.2721 -0.6182 0.2074 12048TIP3 OH292717 10.307 8.397 11.882 -0.1212 -0.3300 0.4217 12048TIP3 H192718 10.338 8.480 11.919 -1.4949 0.2487 0.3308 12048TIP3 H292719 10.239 8.368 11.942 -0.2632 -0.9352 -0.0295 12049TIP3 OH292720 6.197 2.018 9.767 0.1737 0.2072 0.6078 12049TIP3 H192721 6.227 2.033 9.677 0.6579 -3.6571 -0.0556 12049TIP3 H292722 6.102 2.018 9.761 0.2019 -0.5925 -0.0718 12050TIP3 OH292723 0.626 8.050 10.643 -0.4663 0.2559 -0.0304 12050TIP3 H192724 0.549 8.107 10.640 -1.0223 -0.4593 0.1247 12050TIP3 H292725 0.688 8.096 10.699 -0.5638 1.1047 -0.6070 12051TIP3 OH292726 5.200 2.379 1.289 -0.1480 0.5478 -0.0189 12051TIP3 H192727 5.168 2.386 1.379 -2.1643 1.6482 -0.7826 12051TIP3 H292728 5.214 2.285 1.277 0.3065 0.3871 1.4533 12052TIP3 OH292729 11.052 0.738 12.173 0.4931 -0.3511 0.1043 12052TIP3 H192730 10.963 0.730 12.139 0.1422 0.6444 0.7523 12052TIP3 H292731 11.101 0.667 12.130 -0.7165 -1.2268 0.1378 12053TIP3 OH292732 10.031 2.940 13.255 0.0898 0.5965 0.0335 12053TIP3 H192733 9.956 2.956 13.198 -0.0496 1.8000 0.5189 12053TIP3 H292734 10.070 2.859 13.222 -0.3616 0.9165 -1.3398 12054TIP3 OH292735 6.491 9.745 10.091 -0.3021 0.1705 -0.3013 12054TIP3 H192736 6.525 9.831 10.067 -0.5465 -0.1379 -1.8992 12054TIP3 H292737 6.454 9.710 10.009 -2.2183 -0.5375 0.7882 12055TIP3 OH292738 0.205 0.087 12.364 -0.2281 -0.5634 -0.0241 12055TIP3 H192739 0.239 0.171 12.334 -1.4985 0.6584 1.7493 12055TIP3 H292740 0.145 0.059 12.295 -1.1269 0.8998 0.1053 12056TIP3 OH292741 2.315 6.920 9.478 0.1478 0.2883 0.9361 12056TIP3 H192742 2.382 6.872 9.527 0.6779 -0.4546 -0.4473 12056TIP3 H292743 2.272 6.853 9.425 -0.6614 0.9971 0.6791 12057TIP3 OH292744 5.580 0.814 11.530 -0.3520 0.1190 -0.0521 12057TIP3 H192745 5.674 0.822 11.513 -0.7193 -0.3741 -2.7497 12057TIP3 H292746 5.551 0.904 11.545 0.5175 0.2753 0.7888 12058TIP3 OH292747 1.587 3.993 2.607 0.2103 -0.4899 -0.3444 12058TIP3 H192748 1.630 4.070 2.570 -0.2816 -0.5415 -1.0505 12058TIP3 H292749 1.511 4.028 2.654 1.3691 -0.3336 1.5082 12059TIP3 OH292750 7.754 4.834 1.896 -0.2093 0.3000 0.2088 12059TIP3 H192751 7.723 4.910 1.944 0.8687 2.1705 -1.8990 12059TIP3 H292752 7.843 4.819 1.928 -0.5145 -0.2950 0.8157 12060TIP3 OH292753 2.100 0.601 2.262 0.1733 -0.4642 -0.8058 12060TIP3 H192754 2.071 0.511 2.250 1.6598 -0.9298 -1.1353 12060TIP3 H292755 2.019 0.652 2.267 -0.6902 -1.5483 -2.6147 12061TIP3 OH292756 2.753 4.356 11.231 -0.0817 0.6709 0.1817 12061TIP3 H192757 2.763 4.441 11.275 -0.3735 0.9580 -0.2988 12061TIP3 H292758 2.678 4.368 11.173 0.8213 0.5683 -1.0495 12062TIP3 OH292759 1.125 7.978 12.427 0.3672 0.4488 -0.0686 12062TIP3 H192760 1.047 8.028 12.448 -0.8062 -1.2791 -0.0909 12062TIP3 H292761 1.180 8.039 12.377 -1.2552 1.5086 -0.6444 12063TIP3 OH292762 3.029 3.338 10.755 0.8819 -0.0755 0.1569 12063TIP3 H192763 2.986 3.417 10.723 -0.9351 -0.6495 1.0333 12063TIP3 H292764 2.958 3.273 10.763 1.4253 -0.4524 3.7078 12064TIP3 OH292765 11.536 5.574 0.938 0.2203 -0.0971 0.6988 12064TIP3 H192766 11.598 5.646 0.949 -0.1754 0.7753 -1.9704 12064TIP3 H292767 11.450 5.615 0.948 -0.0515 0.1828 -2.0688 12065TIP3 OH292768 0.034 4.711 4.197 0.2553 0.0664 -0.2810 12065TIP3 H192769 -0.032 4.662 4.147 0.8636 -0.7509 -0.3150 12065TIP3 H292770 0.073 4.772 4.134 -0.5721 0.6708 -0.2186 12066TIP3 OH292771 6.835 7.002 11.530 -0.5820 -0.4869 -0.0273 12066TIP3 H192772 6.918 6.986 11.575 0.2500 0.5312 -1.1277 12066TIP3 H292773 6.824 6.926 11.472 -1.3317 -1.4809 1.3560 12067TIP3 OH292774 5.370 3.847 8.912 0.0658 0.1367 -0.2411 12067TIP3 H192775 5.279 3.878 8.918 0.3449 0.9359 0.0584 12067TIP3 H292776 5.376 3.780 8.980 -0.5951 -0.7053 -0.9981 12068TIP3 OH292777 5.818 11.181 10.257 -0.4437 0.0965 -0.1700 12068TIP3 H192778 5.909 11.154 10.269 0.1669 0.8056 -2.5453 12068TIP3 H292779 5.776 11.164 10.341 2.0947 0.6555 1.3142 12069TIP3 OH292780 10.358 5.786 12.232 -0.1290 0.2449 -0.2157 12069TIP3 H192781 10.313 5.865 12.260 -0.6440 0.0193 -0.3944 12069TIP3 H292782 10.294 5.740 12.177 -0.5810 -1.2697 1.4898 12070TIP3 OH292783 8.583 2.850 0.600 -0.0541 -0.0120 0.1724 12070TIP3 H192784 8.563 2.943 0.610 -0.2032 -0.0144 -0.1008 12070TIP3 H292785 8.597 2.819 0.690 -0.2044 0.2280 0.2809 12071TIP3 OH292786 2.772 3.547 2.313 -0.9694 0.2668 0.0717 12071TIP3 H192787 2.834 3.576 2.380 -0.8489 -0.3353 0.2259 12071TIP3 H292788 2.772 3.451 2.320 -0.9653 0.1945 -0.7742 12072TIP3 OH292789 6.461 6.955 9.564 0.4380 -0.0326 0.0478 12072TIP3 H192790 6.398 7.026 9.559 -0.5353 -0.7095 1.9308 12072TIP3 H292791 6.422 6.886 9.510 -0.4107 -0.3892 1.0707 12073TIP3 OH292792 5.021 10.836 1.327 -0.4221 0.2074 -0.4198 12073TIP3 H192793 5.044 10.759 1.378 -0.9288 0.9152 0.9236 12073TIP3 H292794 4.952 10.807 1.268 -0.9337 -0.2769 0.3957 12074TIP3 OH292795 8.658 0.409 2.722 0.7526 0.2514 -0.2393 12074TIP3 H192796 8.712 0.450 2.654 -0.0836 0.2765 -0.9049 12074TIP3 H292797 8.693 0.443 2.804 -0.4354 3.0154 -0.7705 12075TIP3 OH292798 9.288 6.802 13.383 -0.4686 0.1095 0.2809 12075TIP3 H192799 9.258 6.862 13.452 -0.7759 1.8496 -1.2931 12075TIP3 H292800 9.343 6.856 13.326 2.1436 -1.9510 0.6413 12076TIP3 OH292801 5.836 4.674 11.257 -0.0198 -0.1771 -0.0825 12076TIP3 H192802 5.776 4.673 11.182 -0.2625 0.3218 0.0999 12076TIP3 H292803 5.874 4.762 11.256 -3.1956 1.4845 2.8438 12077TIP3 OH292804 6.164 5.223 8.864 -0.4505 -0.4866 -0.2874 12077TIP3 H192805 6.218 5.208 8.942 -0.3750 -3.9019 -0.8275 12077TIP3 H292806 6.228 5.230 8.792 -0.5849 0.0582 -0.3512 12078TIP3 OH292807 4.826 6.522 10.219 -0.4484 -0.7233 -0.0621 12078TIP3 H192808 4.848 6.485 10.134 1.2195 -1.5623 0.6877 12078TIP3 H292809 4.828 6.448 10.279 -3.8958 -0.6030 0.4287 12079TIP3 OH292810 7.187 6.794 13.539 -0.9272 0.4730 0.7740 12079TIP3 H192811 7.249 6.867 13.540 0.5879 -0.7605 0.9249 12079TIP3 H292812 7.198 6.751 13.624 -0.5679 -0.8906 0.0742 12080TIP3 OH292813 10.618 10.321 9.290 -0.4828 0.0717 0.1815 12080TIP3 H192814 10.700 10.370 9.281 -0.4723 -0.1056 -0.7842 12080TIP3 H292815 10.575 10.359 9.367 -0.3108 1.3522 -0.3381 12081TIP3 OH292816 4.606 2.280 12.595 0.4472 0.2994 -0.1461 12081TIP3 H192817 4.674 2.332 12.552 1.2345 0.1052 0.8190 12081TIP3 H292818 4.654 2.211 12.641 -0.3567 0.3738 0.8469 12082TIP3 OH292819 0.242 3.294 9.463 -0.3602 0.0158 -0.5008 12082TIP3 H192820 0.269 3.285 9.372 0.4524 -0.7083 -0.2026 12082TIP3 H292821 0.311 3.346 9.504 0.1029 -0.9952 0.0397 12083TIP3 OH292822 2.392 2.165 3.184 0.1952 0.6279 0.1399 12083TIP3 H192823 2.377 2.246 3.136 1.1300 -0.0791 -1.4091 12083TIP3 H292824 2.429 2.105 3.120 0.2389 -0.7950 1.4364 12084TIP3 OH292825 4.039 5.835 12.766 -0.2197 0.0369 0.5375 12084TIP3 H192826 4.018 5.905 12.828 -1.3701 0.6993 -0.5548 12084TIP3 H292827 4.114 5.867 12.716 0.2189 -0.1705 1.0543 12085TIP3 OH292828 3.402 9.046 9.867 0.5816 0.0373 -0.3055 12085TIP3 H192829 3.437 9.011 9.785 0.8391 0.5464 -0.4168 12085TIP3 H292830 3.407 9.141 9.857 -0.4612 0.1166 -0.1574 12086TIP3 OH292831 6.607 0.555 3.022 0.2562 0.1756 0.3056 12086TIP3 H192832 6.667 0.630 3.020 0.3359 0.1035 -0.0726 12086TIP3 H292833 6.522 0.593 3.000 0.6961 -0.2023 -2.3816 12087TIP3 OH292834 3.456 1.936 1.034 -0.4033 0.0242 0.0870 12087TIP3 H192835 3.496 1.940 1.121 1.1615 -0.2190 -0.5960 12087TIP3 H292836 3.492 1.857 0.994 -1.1634 0.0853 -0.7670 12088TIP3 OH292837 1.978 11.274 13.113 0.1955 -0.3158 -0.1447 12088TIP3 H192838 2.073 11.268 13.114 0.2627 -2.0297 -3.0181 12088TIP3 H292839 1.959 11.362 13.081 0.8730 -0.2221 -0.2906 12089TIP3 OH292840 4.170 3.539 2.661 -0.1654 -0.0481 0.2783 12089TIP3 H192841 4.097 3.478 2.657 0.7358 -1.5667 3.4077 12089TIP3 H292842 4.242 3.492 2.618 -0.0023 -0.3336 0.8534 12090TIP3 OH292843 10.694 5.696 2.574 0.0482 -0.1897 0.4652 12090TIP3 H192844 10.767 5.750 2.605 -0.4282 1.0325 -0.4698 12090TIP3 H292845 10.729 5.651 2.497 0.3554 -0.9935 1.0719 12091TIP3 OH292846 6.144 6.011 1.406 0.4392 -0.1532 -0.7099 12091TIP3 H192847 6.146 6.052 1.492 1.3296 -1.1746 -0.2154 12091TIP3 H292848 6.106 5.924 1.421 1.7214 -0.8157 -1.1013 12092TIP3 OH292849 6.598 1.131 4.707 -0.0153 0.1967 0.4039 12092TIP3 H192850 6.678 1.182 4.692 -0.1992 0.7079 1.1075 12092TIP3 H292851 6.609 1.053 4.654 -0.6192 1.8762 -2.4025 12093TIP3 OH292852 7.069 0.870 8.192 -0.5273 0.4755 0.1732 12093TIP3 H192853 7.071 0.818 8.273 -0.4174 1.9431 1.1501 12093TIP3 H292854 7.155 0.857 8.153 -0.3843 0.1749 0.5750 12094TIP3 OH292855 0.591 1.522 2.551 0.2769 0.2223 0.6444 12094TIP3 H192856 0.541 1.587 2.601 -0.9758 1.1118 -1.6239 12094TIP3 H292857 0.543 1.440 2.566 -2.3196 1.1179 -1.7841 12095TIP3 OH292858 3.331 4.928 12.053 0.8176 0.3650 -0.0367 12095TIP3 H192859 3.282 4.849 12.030 0.6599 0.2384 0.6877 12095TIP3 H292860 3.411 4.895 12.094 0.2045 0.5574 1.3857 12096TIP3 OH292861 6.354 6.441 2.362 -0.0336 -0.5593 0.4773 12096TIP3 H192862 6.359 6.389 2.442 -2.1242 0.7012 1.5411 12096TIP3 H292863 6.306 6.386 2.300 -1.6384 -0.2618 1.3727 12097TIP3 OH292864 1.987 2.552 13.082 -0.2429 0.2200 -0.6486 12097TIP3 H192865 2.062 2.597 13.120 -0.6053 2.2422 -2.1348 12097TIP3 H292866 2.018 2.464 13.063 0.4060 -0.3903 2.6943 12098TIP3 OH292867 6.285 6.796 0.136 -0.0525 -0.6560 0.4239 12098TIP3 H192868 6.329 6.712 0.147 1.6804 0.5167 3.8545 12098TIP3 H292869 6.356 6.861 0.142 -1.5719 1.1528 -0.0759 12099TIP3 OH292870 7.815 3.844 1.954 0.6608 -0.1236 0.2312 12099TIP3 H192871 7.909 3.823 1.953 0.6686 -0.0769 -0.1564 12099TIP3 H292872 7.810 3.922 2.009 0.8511 -0.1245 0.2531 12100TIP3 OH292873 4.634 1.346 11.092 -0.2544 0.2912 0.1398 12100TIP3 H192874 4.608 1.428 11.134 -2.0635 1.2440 -2.5732 12100TIP3 H292875 4.625 1.280 11.161 0.0574 2.1477 2.0656 12101TIP3 OH292876 1.224 6.453 10.427 -0.0348 -0.0659 0.6330 12101TIP3 H192877 1.185 6.456 10.515 1.2979 0.2136 1.2371 12101TIP3 H292878 1.310 6.414 10.440 -0.1088 -0.7109 -0.6783 12102TIP3 OH292879 11.137 5.802 10.341 0.3466 0.2716 0.0283 12102TIP3 H192880 11.091 5.766 10.416 -1.0792 0.8724 -0.5319 12102TIP3 H292881 11.206 5.857 10.379 -0.5846 0.8530 0.9102 12103TIP3 OH292882 5.566 2.901 2.800 0.2662 0.2978 0.4452 12103TIP3 H192883 5.536 2.953 2.725 2.5074 1.3202 0.1960 12103TIP3 H292884 5.568 2.811 2.768 -2.4704 0.1114 0.5121 12104TIP3 OH292885 0.978 8.579 1.437 0.4305 0.4101 0.2142 12104TIP3 H192886 1.027 8.557 1.359 -0.1392 -0.1314 -0.0020 12104TIP3 H292887 1.028 8.541 1.509 -0.0419 -0.7826 -0.0720 12105TIP3 OH292888 7.697 1.268 11.876 0.4884 0.3649 0.2344 12105TIP3 H192889 7.758 1.305 11.813 -1.0250 0.1821 -1.4313 12105TIP3 H292890 7.617 1.252 11.825 0.1414 -2.5514 1.5143 12106TIP3 OH292891 2.922 2.410 10.229 0.1712 0.8356 -0.4276 12106TIP3 H192892 3.014 2.420 10.205 0.9258 -0.8192 1.4534 12106TIP3 H292893 2.892 2.337 10.174 0.7296 -0.2502 0.6561 12107TIP3 OH292894 2.464 11.471 0.286 0.1832 -0.4926 -0.1645 12107TIP3 H192895 2.440 11.473 0.193 -0.4637 1.5982 -0.0068 12107TIP3 H292896 2.393 11.517 0.330 1.6399 0.6907 1.0615 12108TIP3 OH292897 10.232 9.974 12.218 -0.6464 0.5156 -0.4097 12108TIP3 H192898 10.171 9.954 12.289 -0.9864 -1.7546 -1.2685 12108TIP3 H292899 10.316 9.941 12.248 -0.1430 2.1301 0.0691 12109TIP3 OH292900 6.159 9.122 0.951 -0.2999 0.0431 -0.2695 12109TIP3 H192901 6.243 9.152 0.916 -0.6172 0.6387 -0.5440 12109TIP3 H292902 6.112 9.202 0.973 -0.3036 -0.3098 1.0992 12110TIP3 OH292903 6.071 11.384 12.820 0.0739 -0.1238 0.3792 12110TIP3 H192904 6.087 11.301 12.865 -3.0013 -0.0015 1.9463 12110TIP3 H292905 6.101 11.451 12.881 -0.8771 -0.0302 0.7556 12111TIP3 OH292906 9.417 3.816 10.176 -0.3243 -0.4514 0.7790 12111TIP3 H192907 9.445 3.779 10.260 0.2286 0.4755 1.0233 12111TIP3 H292908 9.498 3.848 10.136 -0.6328 -0.5541 0.0561 12112TIP3 OH292909 11.189 7.033 0.076 0.2642 -0.7339 -0.3658 12112TIP3 H192910 11.284 7.042 0.084 0.0920 1.3492 0.0400 12112TIP3 H292911 11.173 7.035 -0.019 0.7292 -3.2291 -0.5506 12113TIP3 OH292912 5.071 4.900 10.478 -0.4429 -0.6783 -0.7598 12113TIP3 H192913 5.051 4.889 10.571 0.0320 -2.3787 -0.8235 12113TIP3 H292914 5.103 4.989 10.471 -2.5317 0.2283 0.3146 12114TIP3 OH292915 0.474 4.710 0.569 -0.3532 0.5839 -0.5845 12114TIP3 H192916 0.423 4.747 0.641 0.1989 -0.2069 0.2365 12114TIP3 H292917 0.471 4.616 0.583 1.3509 0.5096 -0.4812 12115TIP3 OH292918 8.221 -0.006 0.457 -0.5128 0.4924 0.2301 12115TIP3 H192919 8.276 0.071 0.442 0.4709 -0.0781 0.8035 12115TIP3 H292920 8.245 -0.036 0.545 -0.9681 -0.4007 0.0625 12116TIP3 OH292921 6.996 0.596 3.948 0.2998 -0.3080 -0.4542 12116TIP3 H192922 6.982 0.502 3.936 -0.9190 -0.4800 1.7537 12116TIP3 H292923 7.048 0.602 4.028 0.8517 0.8935 -0.8881 12117TIP3 OH292924 7.367 3.083 10.623 0.1179 0.2766 0.1357 12117TIP3 H192925 7.461 3.101 10.623 0.7213 -2.4940 -0.3877 12117TIP3 H292926 7.347 3.063 10.715 0.6682 -1.7467 -0.1400 12118TIP3 OH292927 0.883 0.068 1.453 0.0615 0.1358 -0.6174 12118TIP3 H192928 0.795 0.087 1.486 -0.3994 -0.4288 -1.4834 12118TIP3 H292929 0.924 0.154 1.445 -0.7201 0.4876 -1.0193 12119TIP3 OH292930 8.403 3.418 10.366 0.4312 -0.6473 0.2516 12119TIP3 H192931 8.495 3.444 10.367 0.9197 -2.1240 -1.2859 12119TIP3 H292932 8.401 3.338 10.312 -2.1564 0.9499 -2.3428 12120TIP3 OH292933 4.210 10.435 2.152 -0.0965 -0.9373 -0.4696 12120TIP3 H192934 4.301 10.460 2.165 -0.4084 0.0409 -0.0200 12120TIP3 H292935 4.204 10.414 2.059 0.5056 -0.6352 -0.5828 12121TIP3 OH292936 10.436 3.362 0.093 -0.0195 -0.0770 -0.0675 12121TIP3 H192937 10.527 3.334 0.105 0.2584 0.9181 0.2707 12121TIP3 H292938 10.401 3.368 0.182 0.0850 1.1004 -0.0901 12122TIP3 OH292939 7.945 7.874 12.544 0.5411 -0.5614 0.4275 12122TIP3 H192940 7.877 7.831 12.492 0.5757 0.7990 -0.8224 12122TIP3 H292941 7.942 7.830 12.629 -2.6360 0.1217 0.7903 12123TIP3 OH292942 3.748 2.453 11.113 -0.1242 0.0825 0.1494 12123TIP3 H192943 3.808 2.419 11.179 0.0283 -0.3737 -0.2169 12123TIP3 H292944 3.787 2.535 11.085 1.4541 -1.1630 -1.5464 12124TIP3 OH292945 4.200 11.556 8.849 -0.2663 -0.1715 0.2798 12124TIP3 H192946 4.182 11.632 8.905 0.7388 -0.0768 0.4980 12124TIP3 H292947 4.121 11.502 8.857 -0.5964 0.3746 0.9029 12125TIP3 OH292948 7.196 1.839 9.824 0.3459 0.0071 0.8243 12125TIP3 H192949 7.251 1.843 9.902 -0.7630 -0.5646 1.6721 12125TIP3 H292950 7.232 1.905 9.765 1.9553 -0.3984 1.3141 12126TIP3 OH292951 7.641 10.016 10.683 0.0767 0.2220 -0.5825 12126TIP3 H192952 7.719 9.966 10.660 -0.3075 -0.3164 -0.7320 12126TIP3 H292953 7.626 10.073 10.608 1.2068 1.4498 0.0782 12127TIP3 OH292954 5.332 7.476 2.226 0.0052 0.5286 -0.3722 12127TIP3 H192955 5.356 7.516 2.142 -1.1025 1.2062 -0.3884 12127TIP3 H292956 5.352 7.544 2.290 2.1493 -0.4765 0.1057 12128TIP3 OH292957 6.279 9.124 10.785 0.3771 0.0066 0.0448 12128TIP3 H192958 6.264 9.206 10.738 -0.9957 0.4321 1.1429 12128TIP3 H292959 6.252 9.055 10.724 -0.1833 0.4695 -0.2312 12129TIP3 OH292960 11.024 10.354 8.869 0.9717 -0.1780 0.3927 12129TIP3 H192961 11.110 10.394 8.868 1.3388 -0.8800 -1.6779 12129TIP3 H292962 11.029 10.283 8.804 -1.5679 0.7355 -0.9699 12130TIP3 OH292963 2.227 6.685 11.980 0.1428 0.0025 0.2688 12130TIP3 H192964 2.273 6.601 11.985 2.1401 0.9615 -0.8950 12130TIP3 H292965 2.224 6.716 12.070 1.4062 -0.3202 0.4451 12131TIP3 OH292966 0.743 8.984 12.686 0.1486 -0.0272 -0.0334 12131TIP3 H192967 0.809 9.050 12.709 -0.2550 0.1235 0.7383 12131TIP3 H292968 0.764 8.960 12.596 2.0392 -0.8952 0.5789 12132TIP3 OH292969 2.774 0.438 12.496 0.2246 -0.0972 -0.1393 12132TIP3 H192970 2.679 0.440 12.485 0.1612 -1.4494 -0.0214 12132TIP3 H292971 2.807 0.493 12.425 -0.6903 2.2177 1.1094 12133TIP3 OH292972 10.597 10.318 11.479 0.3382 -0.0323 0.5535 12133TIP3 H192973 10.522 10.365 11.517 -0.6371 -0.2497 -1.0284 12133TIP3 H292974 10.656 10.386 11.450 0.4315 0.1494 1.1437 12134TIP3 OH292975 0.039 10.335 4.251 -0.0916 0.5910 -0.7872 12134TIP3 H192976 0.037 10.254 4.200 -2.3568 -0.2869 0.5374 12134TIP3 H292977 0.131 10.361 4.250 0.6552 -1.7864 -1.6004 12135TIP3 OH292978 2.258 7.079 11.672 0.4389 0.1248 -0.1578 12135TIP3 H192979 2.203 7.105 11.747 -0.5585 -0.8662 -0.5278 12135TIP3 H292980 2.265 7.158 11.619 -1.8977 -0.0727 -0.8622 12136TIP3 OH292981 7.501 0.046 3.030 0.5875 -0.0540 -0.3642 12136TIP3 H192982 7.423 0.041 2.975 -0.2639 -0.9916 0.8759 12136TIP3 H292983 7.549 0.122 2.997 -1.6295 1.5214 -0.1462 12137TIP3 OH292984 10.337 0.976 9.391 -0.1111 -0.1006 -0.2115 12137TIP3 H192985 10.263 1.037 9.398 -0.2109 -0.1626 -0.6913 12137TIP3 H292986 10.378 0.978 9.477 0.7416 1.7243 -0.6186 12138TIP3 OH292987 2.817 5.078 0.261 0.0814 0.4254 -1.1798 12138TIP3 H192988 2.897 5.118 0.294 -0.6122 1.4092 -0.6603 12138TIP3 H292989 2.848 5.013 0.198 1.2728 1.0199 -1.2423 12139TIP3 OH292990 7.242 8.410 13.580 -0.6050 0.0844 -0.1803 12139TIP3 H192991 7.294 8.457 13.514 -0.2141 0.5324 0.4335 12139TIP3 H292992 7.260 8.457 13.662 0.3472 -1.5494 0.6031 12140TIP3 OH292993 3.815 0.342 11.932 -0.0170 0.3835 0.3701 12140TIP3 H192994 3.720 0.338 11.918 -0.2499 2.8547 0.8245 12140TIP3 H292995 3.850 0.376 11.849 0.6125 -1.2474 -0.0747 12141TIP3 OH292996 2.276 9.251 12.086 0.8193 0.6820 0.0034 12141TIP3 H192997 2.370 9.256 12.073 1.4389 0.1824 3.3272 12141TIP3 H292998 2.239 9.247 11.998 3.8171 1.7413 -1.4138 12142TIP3 OH292999 6.021 1.070 10.067 -0.1207 0.3258 -0.0359 12142TIP3 H193000 6.011 1.150 10.118 -1.1725 0.0788 0.1673 12142TIP3 H293001 6.030 1.100 9.976 2.3276 0.7984 0.2811 12143TIP3 OH293002 7.976 10.848 3.336 0.1434 -0.0128 -0.2334 12143TIP3 H193003 7.919 10.922 3.314 0.0987 0.1885 0.5284 12143TIP3 H293004 7.922 10.790 3.390 0.8015 0.4737 1.0050 12144TIP3 OH293005 7.635 4.159 12.959 -0.2207 -0.1380 -0.0656 12144TIP3 H193006 7.574 4.086 12.956 -0.1562 -0.1604 -1.6146 12144TIP3 H293007 7.655 4.178 12.868 -1.6673 3.0432 0.1469 12145TIP3 OH293008 10.003 10.956 11.490 -0.0617 0.3728 0.2161 12145TIP3 H193009 10.098 10.965 11.496 0.0773 -1.3169 0.8895 12145TIP3 H293010 9.977 10.921 11.575 -1.0386 -1.0886 -0.6447 12146TIP3 OH293011 9.842 5.140 1.523 -0.1538 0.3043 0.1330 12146TIP3 H193012 9.890 5.075 1.473 -0.4016 -0.4871 0.8992 12146TIP3 H293013 9.908 5.204 1.550 0.2289 -0.0465 0.0261 12147TIP3 OH293014 1.546 7.473 13.247 -0.1173 -0.2176 0.4695 12147TIP3 H193015 1.511 7.440 13.165 -0.6643 0.2212 0.5192 12147TIP3 H293016 1.637 7.494 13.228 -0.7153 1.6760 -0.5773 12148TIP3 OH293017 0.976 0.766 11.899 0.2230 0.0594 0.1150 12148TIP3 H193018 0.963 0.738 11.990 -0.4608 0.0127 0.0095 12148TIP3 H293019 1.065 0.737 11.877 0.2208 -0.3407 0.6185 12149TIP3 OH293020 6.169 0.030 0.459 0.2238 -0.6453 0.3936 12149TIP3 H193021 6.093 -0.026 0.474 -0.5435 0.9665 2.9994 12149TIP3 H293022 6.159 0.060 0.368 -2.2218 -0.5289 0.6416 12150TIP3 OH293023 4.937 0.745 11.611 -0.2439 0.2755 -0.1226 12150TIP3 H193024 5.027 0.721 11.633 0.5224 0.6934 -2.4811 12150TIP3 H293025 4.942 0.838 11.587 -1.0304 0.0019 -1.4844 12151TIP3 OH293026 8.608 3.854 8.791 -0.5311 0.0046 -0.2070 12151TIP3 H193027 8.625 3.944 8.820 0.0003 -0.4559 0.9880 12151TIP3 H293028 8.625 3.856 8.696 -1.3746 1.3457 -0.3560 12152TIP3 OH293029 3.541 4.727 12.196 0.6096 0.1526 0.1369 12152TIP3 H193030 3.535 4.642 12.151 -2.7168 0.2063 0.1922 12152TIP3 H293031 3.566 4.705 12.286 -1.5671 -1.0121 0.5228 12153TIP3 OH293032 9.124 0.931 0.837 -0.0594 -0.4682 -0.3130 12153TIP3 H193033 9.125 0.855 0.780 2.1105 1.0188 -2.4533 12153TIP3 H293034 9.201 0.982 0.811 -0.9760 2.0873 1.5382 12154TIP3 OH293035 10.292 4.500 0.817 -0.4828 -0.7692 0.5562 12154TIP3 H193036 10.272 4.407 0.830 -1.3879 -1.1207 -2.6271 12154TIP3 H293037 10.208 4.544 0.826 -0.4035 -0.5230 0.1062 12155TIP3 OH293038 4.927 0.421 1.326 0.4901 -0.3030 0.2322 12155TIP3 H193039 4.952 0.492 1.385 1.2595 -0.8800 0.6210 12155TIP3 H293040 4.834 0.436 1.308 0.4616 0.3758 0.8852 12156TIP3 OH293041 9.550 8.306 9.518 -0.1955 -0.2968 -0.2326 12156TIP3 H193042 9.619 8.331 9.457 0.0206 -2.2529 -0.8286 12156TIP3 H293043 9.537 8.384 9.573 2.1132 0.2805 -0.4282 12157TIP3 OH293044 2.923 6.561 10.279 0.9795 -0.2140 -0.1621 12157TIP3 H193045 3.016 6.555 10.303 1.0729 -0.9630 -0.6855 12157TIP3 H293046 2.902 6.476 10.241 0.9695 0.9509 -3.0932 12158TIP3 OH293047 2.347 8.062 11.268 -0.3028 -0.4551 0.5579 12158TIP3 H193048 2.395 8.062 11.350 -1.6649 -0.1246 1.3741 12158TIP3 H293049 2.256 8.074 11.293 -0.6546 0.5237 -1.0533 12159TIP3 OH293050 1.857 3.066 11.726 0.1330 0.0590 0.9712 12159TIP3 H193051 1.796 3.102 11.791 -0.6570 1.1834 -0.3355 12159TIP3 H293052 1.809 3.071 11.644 0.6139 -2.5561 0.4506 12160TIP3 OH293053 4.187 4.295 11.191 -0.1483 -0.3394 -0.1847 12160TIP3 H193054 4.228 4.303 11.105 -0.0193 0.9394 -0.0117 12160TIP3 H293055 4.232 4.359 11.246 0.3558 -1.7092 1.0874 12161TIP3 OH293056 4.226 2.138 9.934 0.0743 0.2578 0.3722 12161TIP3 H193057 4.292 2.204 9.910 -1.1342 1.0760 -0.8571 12161TIP3 H293058 4.196 2.164 10.021 0.4481 0.6315 0.3924 12162TIP3 OH293059 10.168 4.110 8.365 0.1497 -0.2576 -0.2164 12162TIP3 H193060 10.134 4.085 8.279 -0.6553 -1.0042 0.3014 12162TIP3 H293061 10.140 4.201 8.375 1.9338 0.4912 -1.5417 12163TIP3 OH293062 9.792 9.039 11.625 -0.5086 0.5614 0.1482 12163TIP3 H193063 9.775 9.133 11.618 -1.5556 0.2828 -1.8094 12163TIP3 H293064 9.888 9.031 11.618 -0.5345 1.3863 -1.5549 12164TIP3 OH293065 0.259 3.173 11.520 -0.4374 0.4350 0.2893 12164TIP3 H193066 0.353 3.170 11.538 -0.6128 1.2649 1.3757 12164TIP3 H293067 0.219 3.123 11.591 -0.8625 0.5179 0.1109 12165TIP3 OH293068 6.837 11.142 9.093 0.9265 0.6004 0.4180 12165TIP3 H193069 6.884 11.163 9.013 -0.3137 -0.5497 -0.6628 12165TIP3 H293070 6.777 11.216 9.106 0.9225 0.6480 0.1264 12166TIP3 OH293071 10.674 10.709 10.918 0.3210 0.6195 0.7885 12166TIP3 H193072 10.700 10.783 10.863 0.6584 -0.7518 -0.9993 12166TIP3 H293073 10.603 10.668 10.869 2.5742 -2.3867 -0.2718 12167TIP3 OH293074 5.883 6.092 3.199 0.0262 0.2084 0.8829 12167TIP3 H193075 5.950 6.135 3.146 -0.9547 1.6697 0.7907 12167TIP3 H293076 5.932 6.026 3.249 1.3311 0.4079 -0.0744 12168TIP3 OH293077 5.654 7.096 0.025 0.1330 0.0861 0.6036 12168TIP3 H193078 5.685 7.031 0.088 1.0453 0.2869 0.3666 12168TIP3 H293079 5.559 7.094 0.034 0.1655 -1.0986 0.7855 12169TIP3 OH293080 2.404 7.115 10.989 -0.4419 -0.4258 -0.6969 12169TIP3 H193081 2.397 7.179 10.918 0.1840 0.8249 0.3348 12169TIP3 H293082 2.463 7.048 10.955 -0.7920 -0.2701 -1.6488 12170TIP3 OH293083 8.034 3.384 13.559 -0.5059 -0.3270 0.0649 12170TIP3 H193084 7.981 3.373 13.480 -1.1133 1.0562 0.2441 12170TIP3 H293085 8.110 3.433 13.530 -0.2150 -0.7276 0.1481 12171TIP3 OH293086 7.451 10.707 2.215 -0.1546 -0.4132 0.2531 12171TIP3 H193087 7.524 10.761 2.247 -0.1573 0.0435 -0.4882 12171TIP3 H293088 7.382 10.721 2.280 0.1683 -0.2784 0.5771 12172TIP3 OH293089 2.282 0.728 10.097 0.0474 0.2656 0.3066 12172TIP3 H193090 2.254 0.649 10.051 1.6862 -0.1684 -0.0199 12172TIP3 H293091 2.328 0.695 10.174 3.2396 0.7083 -1.2494 12173TIP3 OH293092 9.211 3.577 10.195 -0.3567 -0.1198 0.1146 12173TIP3 H193093 9.227 3.487 10.225 -2.0330 -0.9013 -1.1400 12173TIP3 H293094 9.263 3.632 10.254 -0.2269 -1.8318 1.6938 12174TIP3 OH293095 0.454 7.946 9.506 -0.7470 -1.1638 0.1715 12174TIP3 H193096 0.385 7.938 9.440 -0.7098 -1.2415 0.1418 12174TIP3 H293097 0.535 7.936 9.456 -0.6206 0.8150 -0.1147 12175TIP3 OH293098 10.793 1.411 0.432 -0.2165 -0.3883 -0.3041 12175TIP3 H193099 10.755 1.409 0.520 -0.0747 1.1186 -0.1712 12175TIP3 H293100 10.841 1.329 0.425 -2.6760 -1.9192 -0.1420 12176TIP3 OH293101 2.429 8.321 11.661 0.1999 0.3146 -0.6315 12176TIP3 H193102 2.478 8.240 11.648 -1.5317 -1.1076 1.1622 12176TIP3 H293103 2.370 8.326 11.586 -1.3267 -1.3975 0.3920 12177TIP3 OH293104 8.336 2.044 12.915 0.5914 0.4401 0.3429 12177TIP3 H193105 8.323 2.052 13.009 -0.2193 2.0832 0.1152 12177TIP3 H293106 8.386 1.962 12.905 2.0850 1.0276 2.2927 12178TIP3 OH293107 7.326 8.398 10.779 0.1475 0.3505 -0.4177 12178TIP3 H193108 7.286 8.478 10.748 -2.6403 -0.0386 1.7116 12178TIP3 H293109 7.252 8.345 10.810 2.1554 -1.2938 1.9925 12179TIP3 OH293110 3.349 3.640 0.093 0.1005 0.6739 0.5802 12179TIP3 H193111 3.360 3.546 0.080 1.5767 1.0132 -1.0871 12179TIP3 H293112 3.256 3.656 0.078 -0.2950 -0.6010 1.5567 12180TIP3 OH293113 1.662 6.439 11.465 -0.5753 0.8473 -0.0501 12180TIP3 H193114 1.633 6.348 11.478 -2.4453 1.4742 0.4662 12180TIP3 H293115 1.607 6.472 11.395 0.0567 1.6162 -0.1978 12181TIP3 OH293116 5.928 6.636 3.643 0.1202 0.3470 0.5262 12181TIP3 H193117 5.867 6.646 3.570 0.0939 0.7181 0.5965 12181TIP3 H293118 5.881 6.582 3.707 -0.1975 0.7645 0.6503 12182TIP3 OH293119 1.356 3.751 12.267 0.1583 0.4014 -0.1348 12182TIP3 H193120 1.338 3.728 12.175 -0.5290 0.6391 -0.0665 12182TIP3 H293121 1.328 3.843 12.274 -1.9374 -0.2520 0.8699 12183TIP3 OH293122 10.157 0.505 4.041 0.6362 0.1456 0.6613 12183TIP3 H193123 10.098 0.440 4.079 -0.2427 0.6302 0.1569 12183TIP3 H293124 10.118 0.590 4.062 -0.0348 0.4339 -1.4785 12184TIP3 OH293125 6.070 5.516 9.116 0.1493 -0.4138 0.2299 12184TIP3 H193126 6.070 5.567 9.197 0.5845 -1.8009 1.1464 12184TIP3 H293127 6.027 5.434 9.139 -2.8195 0.3806 -1.8493 12185TIP3 OH293128 1.551 6.545 8.591 0.0152 -0.6339 -0.5239 12185TIP3 H193129 1.480 6.490 8.558 0.1774 0.1244 -2.2033 12185TIP3 H293130 1.538 6.630 8.549 0.1541 0.4723 1.5154 12186TIP3 OH293131 2.521 7.638 0.902 -0.1549 0.1027 -0.0795 12186TIP3 H193132 2.597 7.595 0.941 -0.4593 1.0142 1.6270 12186TIP3 H293133 2.559 7.706 0.845 0.3006 -0.5075 -0.5140 12187TIP3 OH293134 0.588 5.347 11.563 0.1151 -0.5664 0.4390 12187TIP3 H193135 0.665 5.404 11.572 0.9624 -1.8872 2.2979 12187TIP3 H293136 0.515 5.407 11.551 1.1615 0.8623 0.8810 12188TIP3 OH293137 10.732 5.626 0.684 -0.1248 -0.1884 0.3763 12188TIP3 H193138 10.726 5.534 0.709 -0.2154 -0.2862 -0.0092 12188TIP3 H293139 10.747 5.625 0.590 -0.6169 0.1974 0.2911 12189TIP3 OH293140 2.593 7.721 2.753 -0.1340 -0.2633 0.0038 12189TIP3 H193141 2.523 7.656 2.753 -1.0761 0.7248 -0.4916 12189TIP3 H293142 2.603 7.745 2.845 0.4231 -1.3081 0.2256 12190TIP3 OH293143 9.028 5.167 12.821 0.2480 -0.7057 -0.0660 12190TIP3 H193144 9.007 5.261 12.822 0.9295 -0.5095 -1.5073 12190TIP3 H293145 9.017 5.139 12.911 -2.2386 0.2454 -0.0131 12191TIP3 OH293146 8.053 9.313 2.034 1.5850 -0.4926 -0.0302 12191TIP3 H193147 8.005 9.232 2.015 1.9010 -0.2554 -2.0226 12191TIP3 H293148 8.108 9.328 1.957 3.0600 0.5584 1.1524 12192TIP3 OH293149 7.752 6.340 13.057 0.2383 -1.0600 -0.1889 12192TIP3 H193150 7.664 6.339 13.096 0.2629 -0.9000 -0.1301 12192TIP3 H293151 7.789 6.424 13.083 0.4952 -1.2202 -0.0275 12193TIP3 OH293152 7.863 2.991 8.289 -0.0560 -0.2516 0.1542 12193TIP3 H193153 7.909 3.074 8.280 0.6353 -0.6369 0.1133 12193TIP3 H293154 7.770 3.015 8.285 0.0361 0.8198 2.6166 12194TIP3 OH293155 3.320 3.972 2.622 -0.2079 -0.8861 -0.0053 12194TIP3 H193156 3.225 3.971 2.611 -0.1478 0.2085 -0.7708 12194TIP3 H293157 3.336 3.915 2.697 -1.3980 -1.7302 -0.3668 12195TIP3 OH293158 8.163 5.690 3.544 -0.4625 -0.3341 0.3887 12195TIP3 H193159 8.239 5.748 3.544 -0.0346 -0.8265 2.2873 12195TIP3 H293160 8.199 5.603 3.560 -1.3323 -0.7258 0.2489 12196TIP3 OH293161 5.104 0.247 2.092 -0.2696 -0.2143 -0.2449 12196TIP3 H193162 5.107 0.209 2.005 -1.9989 -1.3920 0.1547 12196TIP3 H293163 5.076 0.337 2.079 -0.8509 -0.4837 -0.8800 12197TIP3 OH293164 3.008 9.005 10.398 -0.0865 0.3968 0.4999 12197TIP3 H193165 2.931 8.953 10.376 0.7973 -1.2141 0.9869 12197TIP3 H293166 3.026 9.056 10.319 -1.4157 0.5191 0.2545 12198TIP3 OH293167 6.610 1.159 1.333 0.1479 -0.2571 -0.3743 12198TIP3 H193168 6.562 1.080 1.358 1.6661 -0.7156 1.3437 12198TIP3 H293169 6.658 1.184 1.412 1.0949 1.3669 -1.4020 12199TIP3 OH293170 6.499 5.439 10.995 -0.0127 -0.5256 -0.2483 12199TIP3 H193171 6.435 5.437 11.066 1.2709 1.4938 1.0425 12199TIP3 H293172 6.459 5.493 10.927 0.7282 1.8514 1.0885 12200TIP3 OH293173 4.593 3.056 8.785 -0.2505 -0.2950 -0.3032 12200TIP3 H193174 4.574 3.150 8.774 0.9999 -0.0278 -0.3022 12200TIP3 H293175 4.519 3.012 8.744 0.2921 0.6868 -2.4957 12201TIP3 OH293176 6.195 4.549 1.139 0.0474 -0.1286 0.0276 12201TIP3 H193177 6.188 4.552 1.234 0.3205 0.6358 0.0364 12201TIP3 H293178 6.232 4.463 1.119 2.0948 0.5043 0.7719 12202TIP3 OH293179 2.674 11.332 3.686 0.0163 -0.2531 -0.2591 12202TIP3 H193180 2.619 11.311 3.610 1.9043 -1.9714 -1.2430 12202TIP3 H293181 2.701 11.248 3.721 -0.9995 0.4804 2.5803 12203TIP3 OH293182 10.981 5.158 0.254 -0.4602 0.9449 0.1446 12203TIP3 H193183 11.066 5.132 0.290 -1.0108 -0.9730 0.1578 12203TIP3 H293184 10.992 5.154 0.159 -0.5154 0.7826 0.1454 12204TIP3 OH293185 5.730 1.600 2.063 0.4962 -0.1241 -0.3170 12204TIP3 H193186 5.708 1.559 2.147 -1.6935 -1.5251 -1.4812 12204TIP3 H293187 5.689 1.686 2.066 -1.4307 -0.9872 -0.7060 12205TIP3 OH293188 2.094 6.855 9.811 -0.2768 0.3715 0.2789 12205TIP3 H193189 2.148 6.777 9.800 -0.4783 0.3266 -0.4804 12205TIP3 H293190 2.011 6.833 9.768 -0.7324 0.6135 1.0093 12206TIP3 OH293191 5.275 7.498 2.985 -0.0124 -0.2791 -0.4216 12206TIP3 H193192 5.212 7.569 2.993 -0.1439 -0.4026 -0.3423 12206TIP3 H293193 5.282 7.482 2.891 0.5002 0.2622 -0.4770 12207TIP3 OH293194 11.517 1.623 2.128 -0.4128 -0.6427 -0.2968 12207TIP3 H193195 11.426 1.652 2.141 0.2127 0.9172 0.9744 12207TIP3 H293196 11.547 1.673 2.052 0.6872 2.3613 1.9364 12208TIP3 OH293197 0.090 4.563 0.456 -0.1739 0.1931 -0.0202 12208TIP3 H193198 0.149 4.523 0.392 -0.5383 2.7161 -2.1020 12208TIP3 H293199 0.040 4.627 0.405 -2.0891 0.7668 2.4069 12209TIP3 OH293200 11.205 7.867 1.776 -0.4409 -0.3502 -0.0751 12209TIP3 H193201 11.296 7.898 1.784 -0.6741 0.0234 1.6753 12209TIP3 H293202 11.173 7.906 1.695 0.8792 -0.2441 -0.5619 12210TIP3 OH293203 9.422 0.456 12.615 0.5270 -0.0726 0.1498 12210TIP3 H193204 9.441 0.371 12.577 0.2305 -0.3971 0.7176 12210TIP3 H293205 9.381 0.437 12.699 -1.8632 0.5939 -0.7705 12211TIP3 OH293206 10.894 9.359 9.983 -0.5000 0.6160 0.6637 12211TIP3 H193207 10.801 9.373 9.967 -0.5360 -1.2368 -1.0754 12211TIP3 H293208 10.937 9.385 9.901 0.2967 -0.2807 0.7742 12212TIP3 OH293209 3.929 9.257 12.135 -0.0781 0.3252 -0.3701 12212TIP3 H193210 3.983 9.197 12.083 1.9636 0.7280 1.2042 12212TIP3 H293211 3.955 9.344 12.106 -0.8717 0.5241 -0.5138 12213TIP3 OH293212 6.829 1.766 11.259 0.0763 -0.2002 0.4377 12213TIP3 H193213 6.857 1.817 11.335 -2.1057 -1.1524 1.9808 12213TIP3 H293214 6.771 1.825 11.211 -1.2493 -0.6592 1.4104 12214TIP3 OH293215 8.431 1.857 4.839 0.2348 -0.7425 -0.2072 12214TIP3 H193216 8.439 1.764 4.859 -0.5084 -1.1493 -1.6721 12214TIP3 H293217 8.345 1.866 4.798 0.5539 0.4738 -0.6640 12215TIP3 OH293218 10.573 5.343 10.064 -0.3436 -0.0101 0.3093 12215TIP3 H193219 10.580 5.338 10.159 1.1105 1.7485 0.3628 12215TIP3 H293220 10.664 5.351 10.034 -0.7536 -0.8783 -1.2659 12216TIP3 OH293221 10.824 5.862 12.736 0.0619 0.0110 -0.8001 12216TIP3 H193222 10.783 5.819 12.661 -0.3233 -0.4174 -0.3550 12216TIP3 H293223 10.765 5.935 12.756 0.1751 0.1375 -0.9263 12217TIP3 OH293224 0.748 7.614 10.109 0.8225 0.0434 0.1043 12217TIP3 H193225 0.767 7.543 10.047 -0.9247 -1.9888 1.7201 12217TIP3 H293226 0.789 7.587 10.191 -1.9288 -0.4466 1.4272 12218TIP3 OH293227 3.615 3.346 3.977 -0.5891 -0.2840 0.1274 12218TIP3 H193228 3.710 3.354 3.969 -0.7136 0.9162 -0.3773 12218TIP3 H293229 3.599 3.348 4.071 -0.1810 0.4697 0.1839 12219TIP3 OH293230 8.872 8.314 0.537 -0.3817 0.1100 -0.3268 12219TIP3 H193231 8.894 8.252 0.607 -0.8441 1.5136 1.1244 12219TIP3 H293232 8.823 8.262 0.474 -2.2476 -0.7231 1.6678 12220TIP3 OH293233 4.339 1.609 0.273 0.3043 -0.2156 0.1075 12220TIP3 H193234 4.318 1.642 0.186 0.3730 0.3414 0.2971 12220TIP3 H293235 4.350 1.515 0.261 0.2116 -0.1568 -0.4660 12221TIP3 OH293236 2.925 0.368 3.473 -0.0362 -0.3725 0.2941 12221TIP3 H193237 2.906 0.393 3.563 -2.1741 -0.6543 -0.0152 12221TIP3 H293238 2.987 0.296 3.481 -0.3897 -0.5649 1.5644 12222TIP3 OH293239 10.408 7.286 10.646 -0.0993 -0.2281 0.1108 12222TIP3 H193240 10.354 7.359 10.618 1.1836 0.2223 -1.3458 12222TIP3 H293241 10.376 7.211 10.595 -0.9814 -0.5644 1.1211 12223TIP3 OH293242 9.577 11.161 11.059 -0.2626 0.3042 -0.2343 12223TIP3 H193243 9.548 11.087 11.113 -0.1669 -0.5929 -1.3617 12223TIP3 H293244 9.570 11.237 11.116 -0.6331 -0.5396 0.8768 12224TIP3 OH293245 6.992 10.911 0.189 -0.0153 -0.0730 -0.3737 12224TIP3 H193246 6.926 10.956 0.243 -1.1624 -1.7757 -0.2926 12224TIP3 H293247 7.051 10.871 0.253 0.8983 1.1077 -0.4454 12225TIP3 OH293248 9.786 1.895 10.506 -0.4955 0.2692 0.2164 12225TIP3 H193249 9.851 1.946 10.458 -0.4920 -0.7597 -0.9500 12225TIP3 H293250 9.717 1.878 10.441 -0.0168 -2.0312 0.2346 12226TIP3 OH293251 0.519 3.482 9.307 -0.5722 -0.2468 -0.2746 12226TIP3 H193252 0.546 3.428 9.381 -0.3622 -0.2126 -0.3242 12226TIP3 H293253 0.602 3.512 9.269 -0.6758 -0.3736 -0.6027 12227TIP3 OH293254 8.570 3.241 11.889 0.1266 -0.1394 0.5722 12227TIP3 H193255 8.609 3.164 11.847 0.0455 -0.0737 0.3789 12227TIP3 H293256 8.635 3.310 11.876 -0.1678 0.0375 0.0223 12228TIP3 OH293257 3.953 6.920 10.817 -0.4008 0.3410 -0.0176 12228TIP3 H193258 3.935 6.827 10.804 2.2636 -0.2523 -0.1320 12228TIP3 H293259 3.982 6.952 10.731 -0.7485 1.1469 0.1488 12229TIP3 OH293260 5.057 11.390 11.176 -0.0148 -0.5631 -0.3301 12229TIP3 H193261 5.037 11.357 11.263 -1.0742 -1.1885 -0.7985 12229TIP3 H293262 5.030 11.482 11.178 0.6529 -0.3725 0.2180 12230TIP3 OH293263 0.854 8.310 11.782 -0.2784 0.1250 -0.4231 12230TIP3 H193264 0.811 8.326 11.698 -0.8372 -0.8571 -0.3324 12230TIP3 H293265 0.829 8.385 11.836 0.2831 0.8953 -1.1867 12231TIP3 OH293266 4.029 9.198 0.709 -0.1806 -0.3876 -0.9540 12231TIP3 H193267 3.945 9.195 0.756 -0.3202 -0.3976 -1.2027 12231TIP3 H293268 4.058 9.289 0.720 -0.5626 -0.1988 -1.4502 12232TIP3 OH293269 9.450 10.431 11.967 -0.0589 0.0140 0.1064 12232TIP3 H193270 9.467 10.338 11.980 -1.9671 -0.6190 -1.3602 12232TIP3 H293271 9.510 10.456 11.896 1.0035 0.1340 1.0216 12233TIP3 OH293272 8.802 2.730 10.626 0.0637 0.3437 0.4000 12233TIP3 H193273 8.844 2.720 10.541 -1.1101 0.7739 -0.2544 12233TIP3 H293274 8.715 2.767 10.606 0.0337 1.1273 1.8269 12234TIP3 OH293275 9.267 1.790 1.296 -0.0676 0.4158 0.0866 12234TIP3 H193276 9.230 1.710 1.258 -1.3432 0.1838 1.7370 12234TIP3 H293277 9.203 1.858 1.276 -1.3361 0.0875 2.6169 12235TIP3 OH293278 8.306 10.952 10.558 -0.8132 -0.3100 0.3885 12235TIP3 H193279 8.213 10.947 10.579 -0.6871 -1.4329 0.7478 12235TIP3 H293280 8.336 11.033 10.599 -1.9588 0.9021 -1.1011 12236TIP3 OH293281 6.131 3.542 2.461 0.3139 0.3059 0.3062 12236TIP3 H193282 6.078 3.570 2.386 -1.1903 -1.7035 0.5309 12236TIP3 H293283 6.140 3.620 2.515 -0.2668 1.3057 -0.9939 12237TIP3 OH293284 0.296 6.017 11.933 0.3276 0.1567 0.3906 12237TIP3 H193285 0.224 6.073 11.904 0.0579 0.3827 1.4496 12237TIP3 H293286 0.270 5.929 11.907 -0.6360 0.1561 1.2803 12238TIP3 OH293287 10.007 3.101 9.798 -0.0928 -0.3048 0.4068 12238TIP3 H193288 9.980 3.033 9.736 1.6091 0.0783 -0.8286 12238TIP3 H293289 9.944 3.172 9.786 -1.5129 -1.3712 1.2602 12239TIP3 OH293290 0.512 8.292 2.930 -0.2617 0.7329 0.3890 12239TIP3 H193291 0.419 8.290 2.951 -0.4221 1.5484 -0.2062 12239TIP3 H293292 0.531 8.204 2.895 -1.2851 1.2059 -1.4400 12240TIP3 OH293293 3.663 10.158 13.001 0.4057 -0.6864 -0.2160 12240TIP3 H193294 3.692 10.117 13.082 -1.1285 1.7988 1.7258 12240TIP3 H293295 3.576 10.123 12.985 0.0504 0.0303 0.1263 12241TIP3 OH293296 3.075 7.979 9.602 1.0253 0.4620 -0.3636 12241TIP3 H193297 3.083 8.062 9.556 -1.9315 0.7736 -0.4927 12241TIP3 H293298 2.988 7.947 9.579 1.7344 -2.2730 0.3775 12242TIP3 OH293299 6.236 1.144 12.107 0.2333 0.3645 0.7300 12242TIP3 H193300 6.250 1.218 12.165 -1.3569 1.9804 -0.8375 12242TIP3 H293301 6.311 1.146 12.047 -0.0797 1.0540 0.3550 12243TIP3 OH293302 8.072 0.664 8.099 0.0367 -0.3290 0.2846 12243TIP3 H193303 8.153 0.634 8.056 -0.0154 -0.5680 0.3535 12243TIP3 H293304 8.102 0.722 8.168 0.1414 -0.2738 0.1935 12244TIP3 OH293305 1.807 5.070 11.045 -0.2256 -0.3152 -0.4982 12244TIP3 H193306 1.721 5.064 11.087 -0.7306 0.1739 -1.4376 12244TIP3 H293307 1.860 5.004 11.090 -1.3387 -1.2428 -0.5074 12245TIP3 OH293308 8.826 1.661 2.543 0.5590 -0.5890 -0.0936 12245TIP3 H193309 8.910 1.615 2.549 0.5569 -0.6991 -0.8241 12245TIP3 H293310 8.848 1.751 2.521 0.5399 -0.3390 0.8817 12246TIP3 OH293311 3.546 7.773 11.477 0.0673 -0.3048 -0.3085 12246TIP3 H193312 3.489 7.711 11.430 0.4520 0.2928 -1.6158 12246TIP3 H293313 3.611 7.718 11.520 -1.6278 -1.0317 1.4824 12247TIP3 OH293314 2.939 5.644 8.871 -0.6304 -0.1059 -0.0234 12247TIP3 H193315 3.002 5.714 8.887 -0.9229 0.5103 -1.3838 12247TIP3 H293316 2.916 5.654 8.779 -1.6245 -1.2306 0.0813 12248TIP3 OH293317 6.343 2.855 10.845 0.0899 -0.3412 -0.4867 12248TIP3 H193318 6.309 2.943 10.825 -0.4901 -0.7776 -1.5401 12248TIP3 H293319 6.435 2.859 10.820 0.3776 0.3005 0.5971 12249TIP3 OH293320 7.455 5.667 8.426 -0.4071 -0.1715 -0.5153 12249TIP3 H193321 7.384 5.650 8.363 -0.9656 -0.0420 0.0682 12249TIP3 H293322 7.456 5.589 8.482 -0.3841 0.0214 -0.2473 12250TIP3 OH293323 9.179 2.040 0.543 -0.0892 0.2939 -0.6956 12250TIP3 H193324 9.260 2.090 0.537 1.9558 -2.1675 2.7120 12250TIP3 H293325 9.199 1.957 0.500 -1.3025 0.1586 -1.0303 12251TIP3 OH293326 6.820 5.665 13.340 -0.0497 -0.3869 -0.3137 12251TIP3 H193327 6.817 5.577 13.377 -3.3721 -0.8351 -1.2895 12251TIP3 H293328 6.735 5.703 13.362 1.4525 2.8574 0.5236 12252TIP3 OH293329 9.891 9.806 0.244 0.0063 0.0785 -0.0571 12252TIP3 H193330 9.835 9.878 0.270 0.0611 0.1036 -0.0083 12252TIP3 H293331 9.871 9.792 0.151 -0.5479 -0.3339 0.1194 12253TIP3 OH293332 3.590 7.664 2.990 -0.3728 -0.0483 0.5925 12253TIP3 H193333 3.603 7.759 2.988 -0.2478 -0.0770 -0.2268 12253TIP3 H293334 3.501 7.652 2.957 0.5963 -0.3695 -2.1726 12254TIP3 OH293335 7.583 5.725 10.143 -0.2281 -0.0987 0.5067 12254TIP3 H193336 7.548 5.693 10.227 0.3128 -1.5509 0.2073 12254TIP3 H293337 7.511 5.712 10.081 -0.1032 -0.4808 0.4409 12255TIP3 OH293338 8.451 2.169 13.483 -0.7807 0.5278 0.6386 12255TIP3 H193339 8.520 2.173 13.417 -2.4560 0.0686 -1.2357 12255TIP3 H293340 8.496 2.187 13.566 1.9271 -1.6462 -0.1993 12256TIP3 OH293341 9.540 2.602 1.333 0.2361 0.2536 0.2617 12256TIP3 H193342 9.629 2.600 1.298 0.2236 -1.0108 0.2715 12256TIP3 H293343 9.518 2.511 1.350 -1.1182 0.5286 0.1411 12257TIP3 OH293344 9.883 7.710 2.679 0.1546 0.2563 -0.3775 12257TIP3 H193345 9.904 7.731 2.770 -0.0826 1.8674 -0.6746 12257TIP3 H293346 9.952 7.752 2.628 -0.7098 0.9025 -1.0340 12258TIP3 OH293347 3.983 9.895 10.498 0.1398 0.1746 -0.1353 12258TIP3 H193348 3.988 9.807 10.461 0.3906 -0.9804 2.4344 12258TIP3 H293349 4.075 9.920 10.513 0.0829 1.0190 -1.0966 12259TIP3 OH293350 2.877 0.888 4.919 0.4847 -0.4334 0.1102 12259TIP3 H193351 2.939 0.815 4.923 0.0781 -0.7418 1.1434 12259TIP3 H293352 2.820 0.867 4.845 0.9068 -0.7112 -0.1439 12260TIP3 OH293353 8.742 1.355 0.667 0.3510 0.5878 -0.1018 12260TIP3 H193354 8.789 1.276 0.693 -0.7745 0.6841 2.5578 12260TIP3 H293355 8.671 1.324 0.611 0.4858 -0.1677 0.1343 12261TIP3 OH293356 0.020 10.574 10.571 0.3698 -0.0582 0.0302 12261TIP3 H193357 -0.017 10.604 10.654 1.2250 -2.0824 1.2291 12261TIP3 H293358 0.110 10.607 10.572 1.0522 -1.7918 0.9707 12262TIP3 OH293359 1.638 9.529 1.250 0.4392 -0.0777 0.1936 12262TIP3 H193360 1.708 9.471 1.222 -0.2986 -0.6596 -0.4889 12262TIP3 H293361 1.644 9.605 1.193 -1.4984 -1.5578 -2.1891 12263TIP3 OH293362 2.820 2.936 4.054 -0.3631 -0.0035 0.4049 12263TIP3 H193363 2.887 3.004 4.065 -0.0003 -0.0195 -1.3933 12263TIP3 H293364 2.773 2.936 4.137 0.6411 1.3428 1.0275 12264TIP3 OH293365 9.839 0.993 0.737 0.2829 -0.7485 0.4152 12264TIP3 H193366 9.810 1.031 0.654 0.5499 -2.7330 -0.6395 12264TIP3 H293367 9.860 0.902 0.716 3.6578 -0.4672 1.9183 12265TIP3 OH293368 1.575 7.751 11.458 -0.3781 0.0994 -0.5415 12265TIP3 H193369 1.496 7.718 11.501 1.3785 -0.8201 2.1977 12265TIP3 H293370 1.571 7.845 11.470 0.1601 -0.1424 1.9705 12266TIP3 OH293371 10.226 3.861 9.152 -0.1948 -0.1820 0.1254 12266TIP3 H193372 10.165 3.792 9.177 -0.7782 0.6964 1.1831 12266TIP3 H293373 10.265 3.829 9.070 -1.3448 -1.1955 -0.0579 12267TIP3 OH293374 9.149 0.554 12.486 -0.0580 -0.6107 0.2048 12267TIP3 H193375 9.186 0.630 12.440 -0.0010 -1.8143 -1.9035 12267TIP3 H293376 9.217 0.528 12.547 -0.2216 1.2111 1.2381 12268TIP3 OH293377 0.964 1.386 10.143 0.3284 0.1479 0.2064 12268TIP3 H193378 1.015 1.464 10.123 2.6986 -1.5915 -1.0581 12268TIP3 H293379 0.878 1.404 10.105 1.4368 1.3683 -1.9698 12269TIP3 OH293380 5.044 3.895 0.850 0.1191 0.6168 0.0399 12269TIP3 H193381 5.079 3.843 0.778 -0.5842 -0.7433 0.6504 12269TIP3 H293382 5.110 3.888 0.919 0.2777 0.9992 -0.0702 12270TIP3 OH293383 5.501 5.916 10.407 -0.2625 -0.2337 -0.2444 12270TIP3 H193384 5.500 5.836 10.354 1.2435 -0.6816 0.3316 12270TIP3 H293385 5.460 5.891 10.490 -0.0744 -0.3258 -0.1787 12271TIP3 OH293386 11.298 7.263 12.119 -0.3120 0.3650 -0.0054 12271TIP3 H193387 11.375 7.310 12.150 0.0853 0.1967 -0.7208 12271TIP3 H293388 11.251 7.239 12.199 1.3941 -1.2606 0.5614 12272TIP3 OH293389 6.550 6.983 9.823 0.4736 0.0762 0.1163 12272TIP3 H193390 6.537 6.963 9.731 1.5310 -1.1272 0.1908 12272TIP3 H293391 6.559 6.897 9.865 -1.0732 0.5582 1.5285 12273TIP3 OH293392 10.434 3.772 12.366 -0.0098 1.0361 -0.4442 12273TIP3 H193393 10.410 3.689 12.407 -0.4706 1.7158 0.7243 12273TIP3 H293394 10.390 3.770 12.281 2.0284 -0.9794 -1.5824 12274TIP3 OH293395 1.294 4.597 10.095 -0.0294 0.0496 -0.3358 12274TIP3 H193396 1.206 4.617 10.063 -0.6364 -1.0930 0.5453 12274TIP3 H293397 1.351 4.608 10.019 -1.3600 -2.2670 -1.7693 12275TIP3 OH293398 8.941 7.567 4.853 0.2199 0.9554 0.2581 12275TIP3 H193399 8.891 7.606 4.925 -0.7786 0.6055 -0.2309 12275TIP3 H293400 8.975 7.642 4.804 2.3716 1.2327 2.0420 12276TIP3 OH293401 7.215 1.408 13.035 -0.0340 -0.0249 -0.4619 12276TIP3 H193402 7.296 1.436 12.990 0.1776 1.1778 0.5980 12276TIP3 H293403 7.145 1.454 12.989 -0.2761 -1.8438 -2.0293 12277TIP3 OH293404 8.633 4.684 8.204 0.0629 -0.0329 0.4982 12277TIP3 H193405 8.538 4.677 8.199 0.1350 -0.1708 -1.0280 12277TIP3 H293406 8.663 4.594 8.222 0.0720 -0.8237 -2.8814 12278TIP3 OH293407 9.579 6.914 2.570 0.0926 0.8575 -0.1237 12278TIP3 H193408 9.527 6.959 2.637 0.4249 0.2439 0.5669 12278TIP3 H293409 9.580 6.822 2.599 1.6428 0.8698 -0.0556 12279TIP3 OH293410 11.476 3.439 9.396 -0.2277 0.1502 0.2530 12279TIP3 H193411 11.538 3.493 9.347 -0.5249 1.2158 1.0217 12279TIP3 H293412 11.390 3.472 9.369 -0.4028 0.3859 1.0793 12280TIP3 OH293413 8.706 9.611 10.799 -0.5095 -0.0202 -0.1355 12280TIP3 H193414 8.668 9.576 10.880 -2.0772 0.6126 -0.5627 12280TIP3 H293415 8.786 9.654 10.827 -1.3814 0.8119 1.2301 12281TIP3 OH293416 11.182 3.032 9.788 0.2626 0.7424 -0.7547 12281TIP3 H193417 11.222 2.953 9.753 1.4506 0.9967 -0.0202 12281TIP3 H293418 11.183 3.094 9.715 0.6452 0.5474 -0.9168 12282TIP3 OH293419 0.573 7.353 11.381 0.0137 0.0497 -0.2169 12282TIP3 H193420 0.533 7.279 11.427 0.4045 1.0227 1.7934 12282TIP3 H293421 0.653 7.318 11.342 -0.1358 -0.7208 0.1560 12283TIP3 OH293422 6.763 8.096 12.959 -0.8987 -0.8846 0.3144 12283TIP3 H193423 6.852 8.081 12.992 -0.1818 0.9091 -0.6747 12283TIP3 H293424 6.726 8.161 13.019 -0.5022 0.4614 -0.8425 12284TIP3 OH293425 1.171 10.285 4.629 0.5259 -0.4111 0.1228 12284TIP3 H193426 1.142 10.303 4.718 0.6888 -0.6482 0.2248 12284TIP3 H293427 1.148 10.194 4.613 2.3529 -1.0165 0.6778 12285TIP3 OH293428 7.072 6.936 11.626 0.5321 0.2551 -0.1513 12285TIP3 H193429 7.097 6.906 11.714 -2.1487 2.3373 1.5243 12285TIP3 H293430 7.090 7.030 11.628 -1.5407 0.7187 -0.9751 12286TIP3 OH293431 9.540 3.430 10.052 0.0596 0.0235 -0.3278 12286TIP3 H193432 9.486 3.407 10.127 1.7371 0.1503 0.9801 12286TIP3 H293433 9.513 3.519 10.030 -0.5788 -0.0790 0.0063 12287TIP3 OH293434 7.483 10.506 10.290 0.1212 -0.2420 -0.0300 12287TIP3 H193435 7.544 10.501 10.216 1.6528 3.1487 0.8181 12287TIP3 H293436 7.406 10.551 10.254 0.8875 1.4551 0.3429 12288TIP3 OH293437 6.407 5.089 11.457 -0.0944 -0.0125 0.7377 12288TIP3 H193438 6.401 5.183 11.473 1.4683 0.6915 -2.1206 12288TIP3 H293439 6.496 5.065 11.486 1.3952 0.5528 -2.8034 12289TIP3 OH293440 2.680 7.887 9.694 -0.4694 0.0269 -0.1890 12289TIP3 H193441 2.731 7.940 9.633 1.0116 0.3956 1.3098 12289TIP3 H293442 2.641 7.951 9.754 -0.4086 -0.4502 0.3651 12290TIP3 OH293443 11.544 4.549 11.735 -0.6538 0.0879 0.0482 12290TIP3 H193444 11.546 4.570 11.641 0.1356 -0.1945 -0.0045 12290TIP3 H293445 11.561 4.455 11.739 3.5555 0.6928 0.6317 12291TIP3 OH293446 0.080 8.362 0.892 -0.4285 -0.0399 -0.6108 12291TIP3 H193447 0.162 8.314 0.877 -0.8722 -0.7937 -0.6307 12291TIP3 H293448 0.013 8.295 0.900 -1.1498 0.5961 -1.1569 12292TIP3 OH293449 9.661 1.341 12.963 -0.2425 -0.4946 0.1169 12292TIP3 H193450 9.602 1.370 12.893 2.0781 1.5914 -1.1261 12292TIP3 H293451 9.650 1.246 12.966 -1.2651 -0.5192 -2.2899 12293TIP3 OH293452 11.250 2.771 10.143 0.2965 -0.0607 0.1581 12293TIP3 H193453 11.254 2.692 10.089 -0.7699 -0.1766 0.2213 12293TIP3 H293454 11.222 2.740 10.229 0.9411 0.2570 0.4887 12294TIP3 OH293455 4.569 3.595 11.986 -0.5294 -0.5653 0.0181 12294TIP3 H193456 4.575 3.553 11.900 -0.2099 0.3677 -0.4357 12294TIP3 H293457 4.486 3.564 12.022 -1.1749 -0.1752 -1.0787 12295TIP3 OH293458 5.989 10.622 2.287 -0.2979 0.3817 -0.3369 12295TIP3 H193459 6.011 10.538 2.249 1.3716 0.4790 0.3192 12295TIP3 H293460 6.070 10.673 2.281 -0.3165 0.8317 2.0889 12296TIP3 OH293461 9.724 4.322 11.608 0.1486 0.4390 -0.0272 12296TIP3 H193462 9.632 4.312 11.632 0.1509 -1.7832 -0.6783 12296TIP3 H293463 9.768 4.350 11.688 -1.0695 1.5072 0.2947 12297TIP3 OH293464 2.856 1.334 3.703 0.6129 0.2956 0.0467 12297TIP3 H193465 2.886 1.356 3.615 -1.0751 1.2043 -0.3410 12297TIP3 H293466 2.782 1.392 3.719 -1.4111 -2.2367 0.6502 12298TIP3 OH293467 0.268 6.550 2.585 0.3642 0.7556 0.4389 12298TIP3 H193468 0.207 6.576 2.516 1.5941 2.7755 0.0242 12298TIP3 H293469 0.219 6.564 2.667 -0.1135 1.2543 0.0776 12299TIP3 OH293470 0.203 5.432 12.712 -0.0292 -0.3218 0.3561 12299TIP3 H193471 0.115 5.463 12.690 -0.1855 0.4193 1.8918 12299TIP3 H293472 0.191 5.384 12.794 0.9423 -0.4986 0.3994 12300TIP3 OH293473 1.489 5.382 11.392 -0.2338 0.3909 -0.4893 12300TIP3 H193474 1.568 5.329 11.376 0.4061 0.7656 1.2779 12300TIP3 H293475 1.460 5.357 11.480 -1.2342 1.3583 -0.5197 12301TIP3 OH293476 8.602 7.496 13.563 -0.4415 -0.3222 -0.5463 12301TIP3 H193477 8.550 7.573 13.585 0.6315 0.1361 0.4880 12301TIP3 H293478 8.564 7.464 13.480 -1.8600 0.4132 -0.2152 12302TIP3 OH293479 1.184 5.633 0.714 -0.0546 0.5933 0.5107 12302TIP3 H193480 1.102 5.649 0.668 -0.5839 3.8820 2.2714 12302TIP3 H293481 1.247 5.692 0.673 0.4962 0.6750 1.4417 12303TIP3 OH293482 10.053 10.630 8.864 -0.1848 -0.4795 0.3916 12303TIP3 H193483 9.985 10.646 8.798 0.5762 -0.4746 -0.4226 12303TIP3 H293484 10.119 10.578 8.818 0.5625 -0.1217 1.0309 12304TIP3 OH293485 2.989 5.907 0.375 -0.0056 -0.1194 -0.0494 12304TIP3 H193486 2.994 5.866 0.461 -1.4608 0.4565 0.3507 12304TIP3 H293487 3.022 5.840 0.315 -2.6254 -2.1405 0.5307 12305TIP3 OH293488 5.759 9.719 10.847 -0.6739 0.1737 -0.3273 12305TIP3 H193489 5.751 9.766 10.929 2.0326 -0.9111 0.6821 12305TIP3 H293490 5.702 9.642 10.857 0.2101 -0.3433 0.8760 12306TIP3 OH293491 8.243 2.651 3.958 0.7745 0.0534 -0.1616 12306TIP3 H193492 8.288 2.608 3.885 0.8847 0.8662 -0.5819 12306TIP3 H293493 8.191 2.720 3.917 0.1369 -0.0570 0.4476 12307TIP3 OH293494 6.414 11.404 1.166 0.0260 0.1213 0.1781 12307TIP3 H193495 6.493 11.427 1.214 0.3126 1.5524 -0.9130 12307TIP3 H293496 6.363 11.485 1.162 -0.1846 -0.0446 -1.5078 12308TIP3 OH293497 7.263 0.371 13.138 -0.2919 0.2046 -0.2467 12308TIP3 H193498 7.308 0.426 13.074 0.5185 -0.1786 -0.0225 12308TIP3 H293499 7.299 0.399 13.222 -0.1172 -0.4384 -0.1060 12309TIP3 OH293500 3.102 6.481 12.671 -0.2246 0.5813 0.5370 12309TIP3 H193501 3.173 6.544 12.664 -0.4421 0.9253 1.3006 12309TIP3 H293502 3.143 6.396 12.657 -0.1931 0.9596 -2.2202 12310TIP3 OH293503 10.385 5.623 8.300 0.3539 -0.1047 -0.0416 12310TIP3 H193504 10.424 5.679 8.367 0.0071 -2.3230 2.1139 12310TIP3 H293505 10.302 5.666 8.278 -0.6968 -0.4901 2.7712 12311TIP3 OH293506 10.184 9.457 9.640 -0.2139 0.1479 -0.1658 12311TIP3 H193507 10.241 9.387 9.672 -2.1270 -0.5865 1.9069 12311TIP3 H293508 10.131 9.481 9.716 -1.2910 2.1770 -1.4725 12312TIP3 OH293509 7.078 3.889 3.475 -0.1070 0.3009 -0.2696 12312TIP3 H193510 7.091 3.848 3.560 1.6915 -1.0254 -1.1159 12312TIP3 H293511 7.009 3.837 3.434 1.3861 -1.2749 -0.8995 12313TIP3 OH293512 8.824 0.611 10.454 0.2682 -0.2110 0.0580 12313TIP3 H193513 8.749 0.639 10.402 -1.5527 -1.0466 2.0485 12313TIP3 H293514 8.841 0.521 10.427 -0.3739 -0.4845 0.5260 12314TIP3 OH293515 4.072 4.026 10.724 0.3914 0.5609 0.1547 12314TIP3 H193516 4.131 3.962 10.763 -1.6183 -1.1985 0.4712 12314TIP3 H293517 4.044 3.987 10.642 0.2934 1.7374 -0.3956 12315TIP3 OH293518 3.137 7.415 1.540 -0.1003 -0.4206 0.1857 12315TIP3 H193519 3.198 7.356 1.584 0.8934 0.5978 0.2182 12315TIP3 H293520 3.060 7.415 1.596 0.1373 -1.1652 0.5343 12316TIP3 OH293521 0.625 4.556 11.283 0.3650 -0.0296 0.1513 12316TIP3 H193522 0.577 4.602 11.214 -0.7964 -0.2085 0.8202 12316TIP3 H293523 0.712 4.597 11.283 0.3097 0.1549 -1.2287 12317TIP3 OH293524 2.380 11.357 0.585 -0.6223 0.1231 0.3280 12317TIP3 H193525 2.382 11.421 0.514 -0.6235 0.1040 0.3106 12317TIP3 H293526 2.422 11.401 0.658 -0.5921 0.1320 0.3058 12318TIP3 OH293527 1.279 6.204 11.191 0.3105 0.1660 -0.4543 12318TIP3 H193528 1.370 6.210 11.160 0.9470 2.2485 1.5085 12318TIP3 H293529 1.236 6.280 11.152 1.0521 2.6562 3.1153 12319TIP3 OH293530 6.573 9.713 0.293 0.5343 -0.4945 0.3429 12319TIP3 H193531 6.663 9.681 0.297 0.9770 0.2801 -1.9243 12319TIP3 H293532 6.577 9.801 0.330 0.1324 -1.3696 2.6545 12320TIP3 OH293533 6.044 10.637 4.919 0.2067 0.4079 -0.4222 12320TIP3 H193534 6.004 10.629 5.006 1.3860 0.1622 0.1269 12320TIP3 H293535 6.008 10.719 4.884 1.3318 1.6774 1.2181 12321TIP3 OH293536 4.419 8.277 11.954 -0.4715 0.1004 0.2014 12321TIP3 H193537 4.472 8.227 11.891 0.4565 0.1981 0.8801 12321TIP3 H293538 4.370 8.338 11.900 -2.7773 -2.4483 -0.8319 12322TIP3 OH293539 2.797 3.971 3.809 -0.4950 0.3337 -0.5641 12322TIP3 H193540 2.800 3.907 3.879 -1.2756 1.0446 0.1536 12322TIP3 H293541 2.853 3.936 3.741 0.8411 -0.0575 0.6900 12323TIP3 OH293542 4.447 5.023 1.254 0.6013 -0.7901 0.0784 12323TIP3 H193543 4.481 5.091 1.197 0.7136 -1.1202 -0.2532 12323TIP3 H293544 4.503 5.027 1.332 0.4178 -0.3095 0.1873 12324TIP3 OH293545 4.535 2.612 11.697 -0.2012 -0.2376 -0.0550 12324TIP3 H193546 4.520 2.705 11.681 1.5540 -0.2413 -2.2515 12324TIP3 H293547 4.496 2.568 11.621 2.8661 -0.8365 -1.4621 12325TIP3 OH293548 2.721 0.078 10.342 0.7424 -0.3895 -0.3812 12325TIP3 H193549 2.733 -0.014 10.318 -1.7749 -0.7439 -0.6234 12325TIP3 H293550 2.694 0.075 10.434 0.5506 0.0704 -0.4164 12326TIP3 OH293551 9.413 2.796 10.762 -0.0077 0.5735 -0.4574 12326TIP3 H193552 9.433 2.770 10.672 1.4862 0.0736 -0.0039 12326TIP3 H293553 9.351 2.730 10.792 0.7520 -0.2307 -0.5987 12327TIP3 OH293554 8.178 9.910 2.402 -0.3000 -0.2527 -0.4202 12327TIP3 H193555 8.202 9.825 2.365 -0.3359 -0.2611 -0.4248 12327TIP3 H293556 8.261 9.959 2.407 0.0810 -1.0003 1.4798 12328TIP3 OH293557 7.347 3.347 2.909 -0.2578 0.4964 0.1056 12328TIP3 H193558 7.427 3.322 2.955 1.0219 2.2466 -1.0424 12328TIP3 H293559 7.368 3.335 2.816 0.1582 4.5625 -0.5068 12329TIP3 OH293560 11.006 1.767 11.765 0.6117 0.3497 0.5834 12329TIP3 H193561 11.032 1.841 11.820 -2.0191 0.6611 1.5116 12329TIP3 H293562 10.939 1.803 11.706 2.2420 -0.3519 -1.8814 12330TIP3 OH293563 4.127 3.077 13.242 0.3751 0.3769 -0.4474 12330TIP3 H193564 4.119 2.996 13.191 2.8531 0.9824 -1.9448 12330TIP3 H293565 4.210 3.067 13.290 -1.7832 -0.1578 3.6489 12331TIP3 OH293566 4.974 6.503 2.957 0.0474 0.1358 0.0346 12331TIP3 H193567 4.979 6.480 2.864 2.3876 -0.1876 0.1848 12331TIP3 H293568 4.884 6.481 2.982 -0.0072 -1.8578 -1.6269 12332TIP3 OH293569 8.744 8.141 8.900 -0.4162 0.2246 0.0864 12332TIP3 H193570 8.789 8.141 8.816 -0.9855 1.4223 -0.2325 12332TIP3 H293571 8.653 8.160 8.879 -0.9320 -1.2795 0.8106 12333TIP3 OH293572 8.622 7.189 9.981 0.0589 -0.2965 0.8239 12333TIP3 H193573 8.709 7.220 10.004 -0.6499 2.0810 0.5395 12333TIP3 H293574 8.564 7.227 10.047 -1.0885 0.5348 -0.6122 12334TIP3 OH293575 6.915 1.013 12.070 -0.3677 0.2589 0.3360 12334TIP3 H193576 6.945 0.924 12.085 2.3736 1.1358 0.5153 12334TIP3 H293577 6.919 1.055 12.156 -0.9366 0.7678 0.1250 12335TIP3 OH293578 7.005 10.721 12.136 0.3820 0.2520 -0.1751 12335TIP3 H193579 7.048 10.734 12.052 1.7246 -0.6107 0.3483 12335TIP3 H293580 7.068 10.672 12.188 -0.7391 0.0724 1.0736 12336TIP3 OH293581 7.168 3.539 10.041 0.5176 -0.2820 -0.0330 12336TIP3 H193582 7.152 3.633 10.028 0.2988 -0.5184 -1.8371 12336TIP3 H293583 7.209 3.533 10.127 0.9430 1.5216 -0.0612 12337TIP3 OH293584 5.419 2.499 8.295 -0.2915 0.5745 -0.5712 12337TIP3 H193585 5.470 2.575 8.324 -2.8754 2.5014 -0.7164 12337TIP3 H293586 5.414 2.507 8.200 -3.6141 2.5007 -0.3872 12338TIP3 OH293587 7.820 4.972 13.481 0.2628 0.3597 -0.7533 12338TIP3 H193588 7.778 4.970 13.567 -1.8835 -3.1513 -1.6745 12338TIP3 H293589 7.910 4.945 13.498 0.2524 1.0259 0.4937 12339TIP3 OH293590 10.384 2.801 9.421 -0.2766 -0.3507 0.0445 12339TIP3 H193591 10.367 2.715 9.458 0.5269 -1.0295 -1.0921 12339TIP3 H293592 10.365 2.791 9.328 0.5740 0.4755 -0.2322 12340TIP3 OH293593 8.953 3.967 11.240 -0.0688 -0.0756 -0.1342 12340TIP3 H193594 8.921 3.984 11.329 -1.1201 -0.9870 -0.3029 12340TIP3 H293595 8.994 4.048 11.213 -1.5902 0.9320 0.4173 12341TIP3 OH293596 2.918 1.825 1.235 0.2086 -0.4506 0.8062 12341TIP3 H193597 2.903 1.776 1.155 0.6622 0.0559 0.4012 12341TIP3 H293598 2.883 1.769 1.305 1.0024 -1.4769 0.3979 12342TIP3 OH293599 5.423 6.088 9.272 -0.3860 -0.4696 0.1302 12342TIP3 H193600 5.444 6.074 9.180 1.0517 -2.2096 0.6513 12342TIP3 H293601 5.330 6.070 9.279 -0.4620 -0.5415 -0.9422 12343TIP3 OH293602 3.768 0.868 9.404 0.2048 -0.4467 -0.2256 12343TIP3 H193603 3.704 0.852 9.473 -0.6001 1.4667 -0.4638 12343TIP3 H293604 3.835 0.923 9.445 0.2528 -0.1430 -0.7086 12344TIP3 OH293605 10.897 0.744 2.637 0.1133 0.0065 0.7632 12344TIP3 H193606 10.807 0.764 2.611 0.0280 1.0966 1.8019 12344TIP3 H293607 10.892 0.728 2.731 0.8158 -1.2041 0.6084 12345TIP3 OH293608 1.369 3.861 11.919 0.1070 0.2403 -0.1961 12345TIP3 H193609 1.371 3.914 11.840 1.6596 -0.8070 -0.9289 12345TIP3 H293610 1.453 3.877 11.961 -1.0335 1.4541 1.7645 12346TIP3 OH293611 0.459 1.074 10.536 0.0720 0.6075 -0.1995 12346TIP3 H193612 0.401 1.006 10.502 0.7234 0.4656 -1.0624 12346TIP3 H293613 0.496 1.037 10.616 0.7776 -0.2420 -0.9039 12347TIP3 OH293614 0.631 10.439 0.401 0.3437 -0.4199 -0.2899 12347TIP3 H193615 0.725 10.439 0.416 0.3385 -0.7816 -0.2475 12347TIP3 H293616 0.608 10.532 0.389 0.6348 -0.2908 0.1338 12348TIP3 OH293617 1.267 6.190 1.281 0.1902 -0.7836 -0.1366 12348TIP3 H193618 1.247 6.228 1.195 -0.0218 -2.3585 -0.8157 12348TIP3 H293619 1.182 6.177 1.322 0.2545 -0.6424 0.0432 12349TIP3 OH293620 10.668 10.930 2.785 0.2095 0.9010 0.1737 12349TIP3 H193621 10.637 10.997 2.847 1.3166 2.0153 -0.4372 12349TIP3 H293622 10.745 10.892 2.827 -0.5779 -0.2339 0.6460 12350TIP3 OH293623 11.554 1.430 0.651 -0.5170 -0.7995 -0.0360 12350TIP3 H193624 11.503 1.470 0.722 -2.4786 -0.2932 -1.6377 12350TIP3 H293625 11.627 1.491 0.638 -0.2591 -0.7714 1.3471 12351TIP3 OH293626 1.609 -0.016 10.713 0.6782 0.0941 0.3525 12351TIP3 H193627 1.625 0.074 10.683 1.0876 -0.3822 -0.9450 12351TIP3 H293628 1.588 -0.007 10.805 -0.2083 1.6143 0.0420 12352TIP3 OH293629 10.975 3.545 9.438 0.1536 0.2175 0.4806 12352TIP3 H193630 10.924 3.625 9.454 -2.1237 -1.1309 0.4908 12352TIP3 H293631 10.951 3.519 9.349 3.6435 1.3584 -0.9620 12353TIP3 OH293632 2.332 7.473 9.353 -0.3058 0.1785 0.3099 12353TIP3 H193633 2.344 7.381 9.328 -0.8948 0.6173 -1.7541 12353TIP3 H293634 2.288 7.469 9.438 -0.5834 -1.4442 0.1260 12354TIP3 OH293635 11.605 4.106 3.014 -0.1418 -0.2565 0.3180 12354TIP3 H193636 11.519 4.073 2.989 0.2499 -0.2464 -1.1225 12354TIP3 H293637 11.666 4.059 2.957 0.4282 3.2264 -2.2648 12355TIP3 OH293638 5.358 7.093 10.516 0.5126 -0.6237 -0.2069 12355TIP3 H193639 5.406 7.013 10.538 1.4769 0.6983 3.0515 12355TIP3 H293640 5.426 7.158 10.500 -0.2590 -0.0104 -1.0997 12356TIP3 OH293641 3.561 0.666 13.159 0.1219 -0.5620 0.1254 12356TIP3 H193642 3.496 0.732 13.181 0.5471 -0.9042 2.6368 12356TIP3 H293643 3.575 0.678 13.065 -0.7512 2.0477 0.2368 12357TIP3 OH293644 0.825 5.563 12.745 0.7936 0.8292 0.4962 12357TIP3 H193645 0.841 5.536 12.836 -1.8203 -0.5961 0.6264 12357TIP3 H293646 0.911 5.591 12.713 2.2530 -0.7853 2.6920 12358TIP3 OH293647 7.042 9.198 12.540 0.3034 0.0082 -0.0313 12358TIP3 H193648 6.948 9.195 12.524 0.0802 -0.0645 1.2486 12358TIP3 H293649 7.058 9.136 12.611 1.1702 0.7294 0.4365 12359TIP3 OH293650 1.767 3.070 10.690 -0.0801 0.4556 -0.1788 12359TIP3 H193651 1.750 3.012 10.616 -1.0149 -0.3822 0.6693 12359TIP3 H293652 1.863 3.073 10.696 0.0195 0.6887 -1.5185 12360TIP3 OH293653 9.336 2.595 8.900 0.0007 0.0060 0.3648 12360TIP3 H193654 9.373 2.541 8.970 0.4484 -0.1744 -0.0056 12360TIP3 H293655 9.398 2.585 8.827 -0.6445 -0.0962 -0.1763 12361TIP3 OH293656 7.037 8.489 1.385 -0.1897 -0.2266 0.2588 12361TIP3 H193657 7.072 8.434 1.316 1.0077 -1.7309 1.9730 12361TIP3 H293658 7.016 8.572 1.342 0.2590 -1.1802 -1.9140 12362TIP3 OH293659 9.892 2.064 11.731 0.0554 0.4912 0.1843 12362TIP3 H193660 9.890 2.129 11.660 -0.6294 -0.6950 -0.9311 12362TIP3 H293661 9.967 2.008 11.710 0.9519 1.1780 1.4163 12363TIP3 OH293662 4.911 4.233 12.824 0.4569 -0.1405 -0.4235 12363TIP3 H193663 4.903 4.328 12.828 0.1421 -0.2028 0.5486 12363TIP3 H293664 4.913 4.205 12.915 -1.7449 -1.2551 -0.6610 12364TIP3 OH293665 9.844 8.534 2.376 0.2983 -0.0959 0.5903 12364TIP3 H193666 9.909 8.598 2.347 0.9718 -0.7705 0.5649 12364TIP3 H293667 9.761 8.582 2.379 0.0020 -0.1135 -3.1266 12365TIP3 OH293668 7.949 9.321 9.603 0.4253 -0.1013 -0.4830 12365TIP3 H193669 7.895 9.249 9.637 -0.4580 1.0550 0.7022 12365TIP3 H293670 7.937 9.317 9.508 0.2211 -1.3667 -0.4278 12366TIP3 OH293671 8.089 5.085 10.184 0.0803 -0.5683 -0.0931 12366TIP3 H193672 8.064 5.175 10.161 1.6239 -0.7057 -2.7083 12366TIP3 H293673 8.178 5.093 10.218 0.2493 -1.1014 -0.4023 12367TIP3 OH293674 0.786 6.862 9.643 0.0702 -0.6679 -0.0487 12367TIP3 H193675 0.734 6.782 9.651 -0.5567 -0.2282 0.4553 12367TIP3 H293676 0.810 6.867 9.551 1.0880 -2.0176 0.1105 12368TIP3 OH293677 11.222 6.273 2.869 -0.5469 -0.4708 -0.8544 12368TIP3 H193678 11.132 6.301 2.884 0.7562 2.8745 2.1914 12368TIP3 H293679 11.245 6.224 2.948 1.0760 1.2332 -0.2024 12369TIP3 OH293680 4.254 9.317 9.422 -0.2948 0.5111 0.6212 12369TIP3 H193681 4.293 9.348 9.340 -0.7039 0.0360 0.2423 12369TIP3 H293682 4.329 9.297 9.478 -0.0133 1.2085 0.5140 12370TIP3 OH293683 3.701 2.431 12.621 0.3010 0.0398 0.3318 12370TIP3 H193684 3.680 2.488 12.548 0.2933 -0.4782 -0.0766 12370TIP3 H293685 3.645 2.462 12.693 -0.6248 -0.2542 -0.2517 12371TIP3 OH293686 7.454 1.112 12.047 0.3117 -0.2068 0.4711 12371TIP3 H193687 7.440 1.146 11.958 -0.8059 -1.8071 -0.0243 12371TIP3 H293688 7.480 1.188 12.098 -0.4176 1.0370 -0.9231 12372TIP3 OH293689 0.222 5.823 11.760 -0.3631 -0.6221 -0.1613 12372TIP3 H193690 0.252 5.898 11.707 -0.6300 -0.4816 -0.1109 12372TIP3 H293691 0.193 5.759 11.695 -0.8041 -0.4027 -0.1849 12373TIP3 OH293692 11.320 5.841 0.067 -0.3448 -0.6036 -0.1336 12373TIP3 H193693 11.347 5.846 0.159 -0.1320 -1.4252 -0.1497 12373TIP3 H293694 11.358 5.919 0.027 -0.6911 -0.0757 0.5368 12374TIP3 OH293695 7.079 0.590 13.369 -0.0255 0.5757 0.0273 12374TIP3 H193696 7.171 0.565 13.378 -0.3756 -0.5440 0.7343 12374TIP3 H293697 7.031 0.508 13.381 -1.1592 1.2983 0.5989 12375TIP3 OH293698 11.162 4.543 0.501 -0.3444 0.0272 -0.1738 12375TIP3 H193699 11.113 4.556 0.582 -1.2663 -0.6195 -0.6131 12375TIP3 H293700 11.253 4.559 0.526 -0.3612 -1.9923 1.4428 12376TIP3 OH293701 10.915 0.404 9.051 -0.5216 -0.0268 0.3121 12376TIP3 H193702 10.970 0.425 9.127 0.3041 -0.2597 -0.2169 12376TIP3 H293703 10.952 0.454 8.979 -0.6674 -0.6146 -0.1792 12377TIP3 OH293704 1.458 6.344 2.665 -0.1995 -0.1339 -0.7378 12377TIP3 H193705 1.388 6.390 2.619 -0.4404 -0.6095 -0.8600 12377TIP3 H293706 1.416 6.266 2.701 0.0171 0.1598 0.1796 12378TIP3 OH293707 9.854 7.105 0.762 -0.3675 -0.1618 -0.1061 12378TIP3 H193708 9.898 7.182 0.724 -0.0219 -0.6349 -0.6873 12378TIP3 H293709 9.768 7.137 0.787 -1.0140 -0.0279 -2.2541 12379TIP3 OH293710 6.950 4.109 8.344 -0.0110 0.3702 0.0286 12379TIP3 H193711 6.979 4.027 8.303 -0.2269 1.7601 -3.1988 12379TIP3 H293712 6.885 4.082 8.408 0.0365 -1.9976 -0.8272 12380TIP3 OH293713 0.817 1.484 9.437 0.2248 0.5204 0.4780 12380TIP3 H193714 0.804 1.393 9.465 2.9470 -0.5546 -1.2827 12380TIP3 H293715 0.868 1.524 9.508 1.0084 -0.0571 0.2562 12381TIP3 OH293716 4.868 4.624 12.645 0.6129 0.1825 -0.6191 12381TIP3 H193717 4.944 4.642 12.589 -0.1935 0.7906 -1.5513 12381TIP3 H293718 4.879 4.683 12.720 1.6879 -0.6157 -0.1221 12382TIP3 OH293719 10.445 2.903 3.396 0.7690 0.1499 0.2043 12382TIP3 H193720 10.495 2.824 3.416 1.6354 0.4237 -0.7834 12382TIP3 H293721 10.486 2.972 3.449 1.0753 0.2537 -0.1594 12383TIP3 OH293722 7.513 4.129 2.870 -0.3125 0.1625 -0.5002 12383TIP3 H193723 7.600 4.098 2.846 -0.0733 0.7498 -0.4259 12383TIP3 H293724 7.495 4.089 2.955 -1.0823 -1.7743 -1.5142 12384TIP3 OH293725 6.230 7.391 10.598 0.2131 0.0526 -0.3425 12384TIP3 H193726 6.135 7.388 10.585 0.5319 -0.2716 -3.1346 12384TIP3 H293727 6.259 7.300 10.587 0.7290 -0.1864 2.3217 12385TIP3 OH293728 0.864 8.212 9.743 -0.3469 0.3066 -0.6363 12385TIP3 H193729 0.821 8.135 9.782 -2.8707 1.9831 0.1612 12385TIP3 H293730 0.957 8.195 9.752 -0.7788 -1.0035 2.9734 12386TIP3 OH293731 4.717 3.045 11.108 -0.0823 -0.9904 -0.2414 12386TIP3 H193732 4.629 3.082 11.113 0.8797 1.4946 -0.0408 12386TIP3 H293733 4.751 3.075 11.023 0.3416 -2.5327 -0.6475 12387TIP3 OH293734 2.079 2.792 12.119 -0.0545 0.5450 -0.6512 12387TIP3 H193735 2.056 2.828 12.033 0.9859 2.1978 -0.2864 12387TIP3 H293736 2.161 2.836 12.142 0.2554 -0.6866 0.7137 12388TIP3 OH293737 5.969 7.532 12.213 0.2912 0.4084 -0.2810 12388TIP3 H193738 5.887 7.560 12.254 1.6376 0.9035 2.2844 12388TIP3 H293739 5.999 7.610 12.166 0.0850 0.7633 0.1567 12389TIP3 OH293740 9.214 3.335 10.583 -0.5742 0.0897 -0.2639 12389TIP3 H193741 9.247 3.246 10.572 -0.1024 0.0605 1.2099 12389TIP3 H293742 9.291 3.391 10.576 -0.3471 0.1237 1.7813 12390TIP3 OH293743 9.497 9.095 10.705 -0.1465 0.6662 0.0192 12390TIP3 H193744 9.523 9.071 10.616 1.0684 -0.0698 0.5487 12390TIP3 H293745 9.410 9.056 10.715 0.5560 -1.0314 -0.1719 12391TIP3 OH293746 11.009 10.447 1.424 0.4899 0.2453 -0.3840 12391TIP3 H193747 11.005 10.370 1.367 2.1799 -0.3209 0.2021 12391TIP3 H293748 11.094 10.440 1.468 0.4835 2.2217 0.0188 12392TIP3 OH293749 4.668 9.336 10.557 0.4126 0.2695 -0.5918 12392TIP3 H193750 4.745 9.316 10.505 0.1589 -2.6313 -0.0289 12392TIP3 H293751 4.694 9.317 10.647 -0.5870 0.3697 -0.2660 12393TIP3 OH293752 10.322 3.550 9.698 -0.1708 0.3276 -0.5923 12393TIP3 H193753 10.378 3.532 9.774 -1.1927 0.0833 0.1334 12393TIP3 H293754 10.235 3.521 9.726 -0.9543 2.0485 -1.1156 12394TIP3 OH293755 6.203 3.106 12.326 0.7381 0.0708 -0.1250 12394TIP3 H193756 6.180 3.026 12.280 0.1069 0.0128 0.2803 12394TIP3 H293757 6.271 3.146 12.272 2.0165 -1.3728 0.3226 12395TIP3 OH293758 11.098 4.714 1.829 -0.7897 -0.0188 0.0347 12395TIP3 H193759 11.110 4.737 1.921 0.1208 0.2923 -0.1499 12395TIP3 H293760 11.126 4.793 1.781 -0.7886 -0.3510 -0.5182 12396TIP3 OH293761 9.455 4.238 0.453 0.2886 0.6951 -0.8179 12396TIP3 H193762 9.404 4.262 0.530 -0.4768 2.0352 -1.6979 12396TIP3 H293763 9.394 4.193 0.396 0.1220 2.0025 -1.7290 12397TIP3 OH293764 5.678 5.005 11.179 0.0501 0.1879 0.4044 12397TIP3 H193765 5.651 5.051 11.100 1.9897 0.3035 -0.2504 12397TIP3 H293766 5.603 4.950 11.202 -1.0358 1.1389 -0.7476 12398TIP3 OH293767 8.499 0.354 12.574 -0.0569 -0.2860 0.5068 12398TIP3 H193768 8.406 0.363 12.593 -0.5247 -0.3270 -1.4672 12398TIP3 H293769 8.514 0.414 12.500 1.4668 -0.3228 0.7496 12399TIP3 OH293770 7.386 7.634 10.073 -0.0851 0.4710 0.4723 12399TIP3 H193771 7.348 7.559 10.118 1.1450 -0.6182 -0.2380 12399TIP3 H293772 7.382 7.705 10.137 0.0615 -0.5792 1.6722 12400TIP3 OH293773 10.711 6.780 0.548 0.0499 0.1270 0.2254 12400TIP3 H193774 10.699 6.825 0.632 -1.4924 -2.1495 1.3308 12400TIP3 H293775 10.701 6.687 0.569 -2.0454 -0.4503 -2.6975 12401TIP3 OH293776 2.859 3.492 9.313 0.4351 -0.0369 -0.3435 12401TIP3 H193777 2.817 3.413 9.278 -2.0679 1.0443 0.0103 12401TIP3 H293778 2.797 3.563 9.294 1.0202 1.2974 2.2906 12402TIP3 OH293779 4.276 9.635 10.348 -0.3115 0.0766 0.0052 12402TIP3 H193780 4.309 9.660 10.434 1.1150 1.3967 -0.8687 12402TIP3 H293781 4.181 9.639 10.357 -0.1823 1.6621 1.1354 12403TIP3 OH293782 9.766 6.277 9.804 -0.2789 0.0736 0.0202 12403TIP3 H193783 9.697 6.212 9.820 0.1433 -0.4338 -0.1865 12403TIP3 H293784 9.848 6.228 9.815 0.0848 -0.2681 -3.1915 12404TIP3 OH293785 5.578 8.061 11.980 -0.6663 0.7007 -0.4406 12404TIP3 H193786 5.585 8.153 11.955 2.0233 0.5265 -0.6147 12404TIP3 H293787 5.609 8.058 12.071 1.2077 -0.2274 -1.0540 12405TIP3 OH293788 8.061 0.284 10.556 -0.2902 -0.3176 0.0761 12405TIP3 H193789 8.122 0.306 10.486 -0.8453 -1.1469 -0.6916 12405TIP3 H293790 8.075 0.191 10.572 -2.6022 -1.0128 -1.4257 12406TIP3 OH293791 7.477 3.880 0.637 -0.4359 0.1499 -0.1973 12406TIP3 H193792 7.390 3.882 0.596 0.1701 -2.0474 -1.7523 12406TIP3 H293793 7.538 3.875 0.564 1.0797 1.8760 0.8644 12407TIP3 OH293794 8.329 9.507 0.530 -0.2492 -0.4178 -0.1650 12407TIP3 H193795 8.364 9.421 0.552 -0.2607 -0.4718 -0.3566 12407TIP3 H293796 8.342 9.515 0.435 1.6057 0.6071 0.1190 12408TIP3 OH293797 6.465 2.945 2.600 -0.0119 -0.5228 -0.2162 12408TIP3 H193798 6.418 2.891 2.538 -0.5071 1.2667 -1.4541 12408TIP3 H293799 6.552 2.957 2.561 -0.0349 -0.1204 -0.1543 12409TIP3 OH293800 8.077 7.083 4.187 -0.3424 -0.8118 -0.1986 12409TIP3 H193801 8.005 7.020 4.185 -1.3365 0.3109 -1.4493 12409TIP3 H293802 8.044 7.159 4.139 1.9079 -0.5078 -1.4125 12410TIP3 OH293803 10.074 4.744 8.961 -0.1906 0.4320 0.1939 12410TIP3 H193804 10.078 4.693 8.880 -1.1215 2.4909 -1.2206 12410TIP3 H293805 10.154 4.720 9.008 0.2290 -1.0347 -1.1779 12411TIP3 OH293806 11.626 9.826 12.380 0.3532 0.1053 -0.4864 12411TIP3 H193807 11.659 9.803 12.467 -1.1600 -0.0549 0.0744 12411TIP3 H293808 11.537 9.859 12.396 1.0756 2.8700 -1.6626 12412TIP3 OH293809 4.629 4.693 9.014 -0.0071 -0.0464 0.2587 12412TIP3 H193810 4.696 4.752 9.048 -0.2204 -0.2062 0.9758 12412TIP3 H293811 4.583 4.744 8.948 0.4999 0.2319 0.1193 12413TIP3 OH293812 11.214 5.229 11.404 -0.0186 0.3481 0.3374 12413TIP3 H193813 11.194 5.164 11.337 -0.2418 0.2383 0.5092 12413TIP3 H293814 11.279 5.187 11.460 -1.9198 -0.7000 1.8927 12414TIP3 OH293815 11.504 7.183 10.299 -0.4941 -0.1133 0.1979 12414TIP3 H193816 11.410 7.197 10.287 -0.8276 0.4591 2.7942 12414TIP3 H293817 11.546 7.244 10.239 -1.8608 2.0596 1.3176 12415TIP3 OH293818 10.861 6.342 10.691 -0.1801 0.2957 -0.5390 12415TIP3 H193819 10.868 6.437 10.698 1.9993 0.6140 -4.2844 12415TIP3 H293820 10.773 6.327 10.654 -1.3413 0.5721 1.9353 12416TIP3 OH293821 3.983 9.266 9.330 -0.4252 0.3317 -0.0941 12416TIP3 H193822 3.976 9.262 9.234 0.3903 0.5525 -0.1708 12416TIP3 H293823 4.068 9.307 9.346 0.0912 -1.0000 0.7279 12417TIP3 OH293824 3.748 4.709 11.368 -0.1353 -0.2306 -0.2031 12417TIP3 H193825 3.695 4.788 11.369 -0.5041 -0.4591 -1.0695 12417TIP3 H293826 3.743 4.676 11.458 -1.7228 -0.4118 -0.3370 12418TIP3 OH293827 7.136 3.259 3.353 0.4266 0.4895 0.0271 12418TIP3 H193828 7.110 3.172 3.382 1.3451 -0.5910 -2.1553 12418TIP3 H293829 7.060 3.291 3.303 0.0934 0.9680 0.8182 12419TIP3 OH293830 6.449 2.733 1.300 0.1833 -0.0559 -0.1825 12419TIP3 H193831 6.417 2.674 1.368 0.8311 0.4904 0.6225 12419TIP3 H293832 6.538 2.756 1.328 0.3504 0.4205 -1.0608 12420TIP3 OH293833 2.695 11.308 4.364 -0.5706 -0.2112 -0.0065 12420TIP3 H193834 2.620 11.251 4.349 -1.0961 0.3873 0.3020 12420TIP3 H293835 2.692 11.371 4.292 -1.9213 1.4324 1.4205 12421TIP3 OH293836 7.026 9.910 9.422 0.4783 0.3439 -0.1075 12421TIP3 H193837 7.036 9.926 9.516 1.2902 -0.6850 0.0095 12421TIP3 H293838 7.105 9.862 9.398 -0.0374 0.0012 -1.1802 12422TIP3 OH293839 0.280 7.256 11.488 0.0385 0.2525 0.0492 12422TIP3 H193840 0.284 7.325 11.422 0.1236 -0.7107 -0.9866 12422TIP3 H293841 0.202 7.206 11.465 -1.2504 1.1974 2.0481 12423TIP3 OH293842 1.091 2.399 11.673 -0.0389 0.0678 -0.2642 12423TIP3 H193843 1.069 2.324 11.617 1.4757 -1.5195 1.1253 12423TIP3 H293844 1.021 2.401 11.738 1.0010 -1.5947 0.9889 12424TIP3 OH293845 2.717 7.476 2.666 0.5828 -0.8876 0.1583 12424TIP3 H193846 2.758 7.562 2.667 -0.1689 -0.5228 0.1824 12424TIP3 H293847 2.624 7.493 2.649 0.6671 -1.7860 -1.5050 12425TIP3 OH293848 10.286 8.684 3.617 -0.5160 -0.1013 -0.3623 12425TIP3 H193849 10.269 8.613 3.556 0.1554 -0.1018 -0.5616 12425TIP3 H293850 10.224 8.753 3.592 0.9250 0.6108 -2.2583 12426TIP3 OH293851 9.985 6.272 10.970 0.1572 -0.3454 -0.4839 12426TIP3 H193852 9.969 6.230 11.055 -0.2243 0.5959 -0.0773 12426TIP3 H293853 9.898 6.292 10.936 0.3283 0.8420 -0.2816 12427TIP3 OH293854 10.237 3.757 4.017 0.2008 0.6898 -0.4197 12427TIP3 H193855 10.144 3.752 4.039 0.6570 -0.9299 1.4704 12427TIP3 H293856 10.275 3.680 4.059 2.4582 1.5195 -0.8286 12428TIP3 OH293857 5.980 3.389 11.743 -0.2023 -0.0103 -0.4453 12428TIP3 H193858 5.892 3.355 11.753 -0.4316 0.7394 0.2762 12428TIP3 H293859 5.970 3.484 11.747 0.7189 0.0706 0.5221 12429TIP3 OH293860 2.250 5.648 9.100 0.0475 0.0801 0.0061 12429TIP3 H193861 2.216 5.562 9.076 -0.4811 0.1582 0.4564 12429TIP3 H293862 2.182 5.709 9.071 -0.4950 0.1945 1.4698 12430TIP3 OH293863 10.730 11.058 12.961 0.3700 -0.1148 0.2649 12430TIP3 H193864 10.645 11.103 12.964 0.0046 -0.8355 1.3293 12430TIP3 H293865 10.757 11.052 13.052 1.1585 -0.6637 0.0050 12431TIP3 OH293866 0.305 1.342 4.577 0.4100 0.2710 -0.2742 12431TIP3 H193867 0.229 1.284 4.576 -0.5799 1.5265 -0.4062 12431TIP3 H293868 0.316 1.365 4.669 -0.0794 0.9544 -0.3741 12432TIP3 OH293869 9.989 11.590 10.603 0.0132 -0.1117 0.2586 12432TIP3 H193870 9.970 11.533 10.677 -3.7380 1.1637 0.4982 12432TIP3 H293871 9.957 11.541 10.527 2.0347 -0.5920 -0.3415 12433TIP3 OH293872 6.502 0.701 0.645 0.4953 0.1421 -0.6579 12433TIP3 H193873 6.569 0.753 0.691 1.8703 -0.0937 -2.2835 12433TIP3 H293874 6.514 0.612 0.678 -1.8298 0.7116 2.0943 12434TIP3 OH293875 7.100 1.959 11.049 -0.3087 0.5256 0.5118 12434TIP3 H193876 7.038 2.031 11.057 -0.4921 0.4221 0.0470 12434TIP3 H293877 7.081 1.902 11.123 -0.0434 1.0412 0.9862 12435TIP3 OH293878 7.978 9.930 0.838 -0.0760 0.2914 -0.2545 12435TIP3 H193879 8.047 9.873 0.872 -1.1967 0.3065 2.2396 12435TIP3 H293880 8.025 9.997 0.789 1.7273 0.3481 1.4094 12436TIP3 OH293881 9.248 5.319 10.365 -0.0334 0.0240 -0.0214 12436TIP3 H193882 9.336 5.333 10.329 -0.2497 2.2263 0.1423 12436TIP3 H293883 9.189 5.343 10.294 -0.5314 -1.7128 -0.2207 12437TIP3 OH293884 8.019 10.442 12.172 0.5181 0.2995 -0.3059 12437TIP3 H193885 8.060 10.457 12.087 0.5083 -0.6542 -0.4881 12437TIP3 H293886 8.071 10.495 12.233 -0.0419 1.7371 -1.0120 12438TIP3 OH293887 2.346 10.428 10.404 0.0745 0.1342 0.1489 12438TIP3 H193888 2.377 10.513 10.436 0.2670 -0.0168 0.3645 12438TIP3 H293889 2.260 10.446 10.366 0.0011 0.3764 0.4301 12439TIP3 OH293890 6.335 6.997 11.370 0.0394 -0.0336 -0.4930 12439TIP3 H193891 6.337 6.910 11.329 3.6267 -1.7482 2.7290 12439TIP3 H293892 6.367 7.056 11.302 1.7673 -2.0166 -1.4900 12440TIP3 OH293893 9.958 4.482 12.098 0.2571 -0.2396 -0.3418 12440TIP3 H193894 10.002 4.564 12.077 0.2476 0.1936 1.2156 12440TIP3 H293895 9.865 4.502 12.086 0.2787 -0.1538 -0.3643 12441TIP3 OH293896 10.901 3.747 12.256 -0.5607 0.0927 -0.3224 12441TIP3 H193897 10.860 3.825 12.220 2.3259 0.7868 -2.5373 12441TIP3 H293898 10.989 3.776 12.282 0.2792 -2.2041 -0.3566 12442TIP3 OH293899 8.528 6.283 9.362 0.0520 -0.7622 0.1391 12442TIP3 H193900 8.469 6.226 9.314 1.0625 -1.0203 -0.8522 12442TIP3 H293901 8.478 6.313 9.437 -1.9314 0.4191 -1.5612 12443TIP3 OH293902 7.157 5.616 11.209 0.4500 -0.0070 -0.3910 12443TIP3 H193903 7.071 5.633 11.169 0.7736 0.0665 -1.0738 12443TIP3 H293904 7.219 5.625 11.136 1.0269 -0.1608 0.0771 12444TIP3 OH293905 2.010 9.954 0.176 -0.2113 0.3339 0.3100 12444TIP3 H193906 2.051 9.912 0.101 -0.8758 -0.0193 0.1371 12444TIP3 H293907 2.026 10.048 0.163 -0.7745 0.3192 -0.5560 12445TIP3 OH293908 1.382 3.935 9.340 0.5854 -0.2653 0.7423 12445TIP3 H193909 1.377 3.856 9.287 0.9885 -0.4948 1.0377 12445TIP3 H293910 1.407 4.004 9.278 -2.2077 0.1882 -0.0445 12446TIP3 OH293911 10.712 5.675 0.418 0.1641 -0.1787 0.4735 12446TIP3 H193912 10.617 5.677 0.413 0.2125 -0.4631 -1.3647 12446TIP3 H293913 10.739 5.627 0.339 1.8089 -0.5094 1.1892 12447TIP3 OH293914 5.919 0.351 4.998 -0.3155 0.2196 -0.4915 12447TIP3 H193915 5.972 0.426 5.023 -1.1712 1.1295 -1.3332 12447TIP3 H293916 5.833 0.388 4.978 -0.4773 -0.8429 -1.8992 12448TIP3 OH293917 3.717 4.333 11.298 -0.4060 -0.1842 -0.2072 12448TIP3 H193918 3.761 4.417 11.297 0.3785 -0.5909 -0.2838 12448TIP3 H293919 3.785 4.270 11.323 -0.9171 -0.8288 -0.4104 12449TIP3 OH293920 7.358 0.881 2.239 0.1297 0.0552 -0.0151 12449TIP3 H193921 7.391 0.922 2.319 1.0401 1.8773 -1.2441 12449TIP3 H293922 7.433 0.831 2.205 0.7857 1.8038 -1.2786 12450TIP3 OH293923 8.875 3.835 12.794 0.3973 0.1934 0.0689 12450TIP3 H193924 8.873 3.802 12.704 -0.5193 -0.1438 0.2045 12450TIP3 H293925 8.953 3.891 12.797 0.0189 0.8198 -1.1496 12451TIP3 OH293926 7.181 0.688 10.184 0.5875 0.2713 -0.6162 12451TIP3 H193927 7.116 0.697 10.254 1.4380 0.4019 0.1735 12451TIP3 H293928 7.129 0.667 10.106 -0.2840 -1.1796 0.3107 12452TIP3 OH293929 10.493 11.128 13.389 -0.3579 0.1319 -0.2545 12452TIP3 H193930 10.418 11.168 13.346 0.4309 1.6029 -0.3422 12452TIP3 H293931 10.537 11.079 13.320 -1.3775 -1.0192 -0.1298 12453TIP3 OH293932 2.530 8.060 10.159 -0.5648 0.6319 0.1210 12453TIP3 H193933 2.497 8.146 10.185 -0.7102 0.4748 0.4726 12453TIP3 H293934 2.523 8.007 10.239 -0.2600 0.3604 -0.0312 12454TIP3 OH293935 3.775 7.160 9.451 0.0602 -0.2896 -0.1360 12454TIP3 H193936 3.810 7.170 9.540 0.0697 1.5122 -0.3139 12454TIP3 H293937 3.821 7.084 9.416 1.4072 0.0745 0.7603 12455TIP3 OH293938 4.455 4.611 11.306 0.2109 -0.0939 -0.5259 12455TIP3 H193939 4.413 4.530 11.331 1.3408 -1.7640 -3.4514 12455TIP3 H293940 4.387 4.661 11.261 -0.0355 -0.2380 -0.3129 12456TIP3 OH293941 11.444 3.312 9.819 0.2379 -0.3961 -1.2738 12456TIP3 H193942 11.398 3.289 9.739 0.3227 -0.8343 -1.2029 12456TIP3 H293943 11.448 3.407 9.819 -3.0070 -0.1269 -0.0102 12457TIP3 OH293944 6.481 5.206 1.558 -0.7129 -0.1682 -0.3698 12457TIP3 H193945 6.480 5.165 1.472 0.0800 -0.3281 -0.3107 12457TIP3 H293946 6.392 5.238 1.571 -0.4835 1.1874 -1.8809 12458TIP3 OH293947 2.110 11.298 0.136 -0.3758 -0.4513 -0.0073 12458TIP3 H193948 2.093 11.317 0.228 -1.0078 -2.5138 0.3620 12458TIP3 H293949 2.027 11.314 0.092 -0.8793 -2.0534 0.2871 12459TIP3 OH293950 -0.024 7.416 10.763 0.1455 0.6278 0.1874 12459TIP3 H193951 0.026 7.395 10.842 0.2090 -0.1070 -0.0450 12459TIP3 H293952 0.043 7.440 10.699 0.1703 0.1122 0.0189 12460TIP3 OH293953 7.608 9.423 13.270 0.4467 0.2141 -0.7093 12460TIP3 H193954 7.547 9.407 13.198 -0.4377 1.0428 -0.1651 12460TIP3 H293955 7.651 9.506 13.246 1.2992 -0.3079 -1.0357 12461TIP3 OH293956 4.069 4.450 1.039 -0.1836 0.0944 -0.6892 12461TIP3 H193957 3.987 4.400 1.043 -0.8817 1.3099 1.4141 12461TIP3 H293958 4.053 4.517 0.972 -0.3439 -0.5864 -1.3458 12462TIP3 OH293959 4.552 2.808 1.917 -0.5836 -0.3639 0.6604 12462TIP3 H193960 4.584 2.775 2.001 1.8412 -0.6049 -0.2613 12462TIP3 H293961 4.520 2.896 1.936 1.3995 0.2165 1.6304 12463TIP3 OH293962 2.975 9.280 9.955 -0.6488 0.1242 0.7084 12463TIP3 H193963 2.934 9.200 9.923 -2.2873 0.5883 1.5097 12463TIP3 H293964 2.923 9.351 9.918 0.8712 0.8626 -0.1210 12464TIP3 OH293965 0.113 6.004 10.446 0.8985 0.3744 -0.2986 12464TIP3 H193966 0.144 5.926 10.401 -0.5806 0.5740 -1.7714 12464TIP3 H293967 0.030 6.025 10.403 0.6516 2.0425 0.8872 12465TIP3 OH293968 8.354 9.560 9.699 -0.1405 0.0167 -0.2779 12465TIP3 H193969 8.300 9.484 9.719 -2.3122 1.6597 0.4276 12465TIP3 H293970 8.364 9.558 9.603 -0.0790 -1.1663 -0.2580 12466TIP3 OH293971 7.973 0.287 3.067 -0.0235 -0.1306 -0.0959 12466TIP3 H193972 7.983 0.371 3.021 0.5133 -0.3776 -0.4436 12466TIP3 H293973 8.057 0.274 3.111 -1.3480 1.3664 3.1931 12467TIP3 OH293974 5.983 4.099 0.896 0.0385 -0.2238 0.2440 12467TIP3 H193975 5.958 4.142 0.978 3.0522 2.4138 -0.0010 12467TIP3 H293976 6.021 4.015 0.924 -0.9953 -0.3734 1.2943 12468TIP3 OH293977 8.960 6.028 11.259 0.1627 0.8872 0.0278 12468TIP3 H193978 9.009 6.109 11.276 1.1440 0.1695 0.6771 12468TIP3 H293979 9.026 5.965 11.231 -0.4173 -0.0289 0.6713 12469TIP3 OH293980 6.708 4.584 2.321 -0.9688 0.0068 -0.7306 12469TIP3 H193981 6.643 4.623 2.380 -1.8944 -2.9881 0.4767 12469TIP3 H293982 6.661 4.572 2.239 -1.3539 -0.4130 -0.4552 12470TIP3 OH293983 11.498 9.695 11.592 -0.3440 -0.4515 0.1714 12470TIP3 H193984 11.519 9.603 11.608 -2.2661 -0.9181 0.3487 12470TIP3 H293985 11.411 9.706 11.632 1.0571 2.2509 2.8845 12471TIP3 OH293986 9.539 3.033 9.236 -0.1940 0.3317 0.1706 12471TIP3 H193987 9.623 3.075 9.246 -0.4118 0.6082 0.8419 12471TIP3 H293988 9.475 3.100 9.258 -0.6079 0.2270 -0.6611 12472TIP3 OH293989 11.079 5.253 11.957 -0.7733 -0.0880 0.2053 12472TIP3 H193990 11.061 5.231 12.048 -0.6191 0.0813 0.2781 12472TIP3 H293991 11.159 5.305 11.961 0.9916 -2.5619 -0.2753 12473TIP3 OH293992 6.645 0.971 10.762 0.1693 -0.0024 0.0143 12473TIP3 H193993 6.590 0.981 10.684 1.3691 0.2071 -0.8418 12473TIP3 H293994 6.598 1.017 10.831 -0.8578 -0.0755 -0.6163 12474TIP3 OH293995 9.428 1.082 9.628 0.0387 0.2324 -0.1088 12474TIP3 H193996 9.521 1.065 9.644 0.4212 1.4467 -0.8763 12474TIP3 H293997 9.390 0.996 9.613 1.3463 -0.1775 -1.2879 12475TIP3 OH293998 7.820 2.764 3.880 0.0592 0.0672 0.3618 12475TIP3 H193999 7.828 2.675 3.915 -0.8669 0.3223 1.2837 12475TIP3 H294000 7.855 2.819 3.950 1.0790 0.4052 -0.4049 12476TIP3 OH294001 10.276 11.048 8.604 -0.0667 0.5006 0.1358 12476TIP3 H194002 10.194 11.006 8.579 0.2543 -0.4358 0.6089 12476TIP3 H294003 10.315 10.989 8.668 1.3900 0.4998 -0.6998 12477TIP3 OH294004 2.776 7.379 5.190 0.2757 -0.0163 0.2896 12477TIP3 H194005 2.740 7.350 5.274 0.9964 0.8952 0.9349 12477TIP3 H294006 2.807 7.298 5.148 -1.0593 -0.6093 0.4123 12478TIP3 OH294007 1.900 9.266 9.866 -0.3485 0.0931 0.1539 12478TIP3 H194008 1.979 9.319 9.873 -0.6169 0.5514 -0.2423 12478TIP3 H294009 1.909 9.200 9.935 -0.3801 1.1249 1.1605 12479TIP3 OH294010 9.540 7.036 9.200 0.0865 -0.7788 -0.4273 12479TIP3 H194011 9.634 7.047 9.184 -0.2436 1.2666 -1.1667 12479TIP3 H294012 9.528 6.941 9.205 2.2878 -1.0637 0.3524 12480TIP3 OH294013 3.006 5.253 0.440 -0.0867 -0.2964 0.4238 12480TIP3 H194014 3.018 5.201 0.520 -0.3052 0.8499 1.2297 12480TIP3 H294015 2.925 5.302 0.456 0.0949 0.2608 -0.3307 12481TIP3 OH294016 5.599 4.523 0.967 -0.1567 0.6026 0.3247 12481TIP3 H194017 5.632 4.446 1.013 -1.2949 0.0717 0.2878 12481TIP3 H294018 5.607 4.502 0.874 1.3292 1.3272 0.2579 12482TIP3 OH294019 3.489 1.209 1.559 -0.6305 0.4207 -0.0843 12482TIP3 H194020 3.451 1.165 1.483 -0.6685 0.0043 0.1737 12482TIP3 H294021 3.416 1.251 1.603 -0.3384 2.4436 -1.4247 12483TIP3 OH294022 5.046 5.458 9.641 0.2612 -0.1680 -0.3840 12483TIP3 H194023 5.104 5.492 9.709 0.4126 -2.1168 0.5206 12483TIP3 H294024 4.964 5.507 9.652 0.6476 0.2879 0.5000 12484TIP3 OH294025 11.185 9.197 3.526 -0.1823 0.2144 -0.1444 12484TIP3 H194026 11.152 9.111 3.552 1.5357 -0.4204 0.0205 12484TIP3 H294027 11.189 9.247 3.607 -2.0162 0.8024 -0.3544 12485TIP3 OH294028 1.936 4.201 2.654 0.2193 0.2008 -0.1407 12485TIP3 H194029 1.888 4.169 2.577 0.5623 0.9777 -0.6920 12485TIP3 H294030 2.020 4.155 2.651 0.4525 0.6415 -0.5588 12486TIP3 OH294031 0.424 4.646 10.982 -0.1505 0.4094 -0.0444 12486TIP3 H194032 0.504 4.697 10.974 0.5556 -0.6190 0.2079 12486TIP3 H294033 0.361 4.705 11.023 0.1188 1.5927 -1.2899 12487TIP3 OH294034 3.017 8.806 13.021 -0.2817 -0.2302 0.0043 12487TIP3 H194035 2.975 8.736 13.070 1.0496 -1.3145 -0.3549 12487TIP3 H294036 2.950 8.874 13.015 -0.3998 0.2579 3.8062 12488TIP3 OH294037 0.318 6.150 10.985 -0.4668 0.1518 -0.0811 12488TIP3 H194038 0.412 6.169 10.978 -0.3408 0.4586 1.8627 12488TIP3 H294039 0.291 6.130 10.896 1.3201 0.6497 -0.7804 12489TIP3 OH294040 1.139 4.289 1.202 -0.2758 -0.2176 0.4659 12489TIP3 H194041 1.177 4.225 1.141 0.0215 0.5944 -0.2151 12489TIP3 H294042 1.207 4.300 1.270 1.0286 1.6689 -1.0545 12490TIP3 OH294043 9.179 2.416 9.152 -0.4329 -0.2222 0.1835 12490TIP3 H194044 9.171 2.321 9.153 -0.2665 -0.2559 -0.7329 12490TIP3 H294045 9.097 2.447 9.114 0.8723 -0.2136 -2.8678 12491TIP3 OH294046 4.613 4.502 12.641 0.0929 0.0977 -0.0970 12491TIP3 H194047 4.704 4.525 12.660 0.8985 -1.5601 -1.6415 12491TIP3 H294048 4.606 4.409 12.664 -1.5017 0.4020 0.8410 12492TIP3 OH294049 11.607 3.573 3.838 -0.0593 0.0370 0.5299 12492TIP3 H194050 11.684 3.588 3.782 -1.2070 -0.3560 -1.2444 12492TIP3 H294051 11.589 3.659 3.876 1.5314 0.0338 1.3847 12493TIP3 OH294052 11.011 4.451 11.354 0.3484 0.1653 -0.2584 12493TIP3 H194053 11.012 4.355 11.362 -1.6174 0.2706 2.5792 12493TIP3 H294054 11.081 4.481 11.412 0.9689 0.4909 -1.1517 12494TIP3 OH294055 8.567 5.912 10.721 0.1851 0.4710 0.0305 12494TIP3 H194056 8.585 5.981 10.785 1.9043 0.0678 0.0345 12494TIP3 H294057 8.549 5.958 10.639 -1.4186 0.9705 0.6291 12495TIP3 OH294058 7.289 9.882 0.915 1.2492 -0.0025 0.6750 12495TIP3 H194059 7.282 9.967 0.959 -0.0702 -0.1678 0.7964 12495TIP3 H294060 7.199 9.854 0.902 1.6209 -0.4826 -1.1224 12496TIP3 OH294061 9.089 9.579 9.141 -0.1946 -0.1142 0.4730 12496TIP3 H194062 9.178 9.576 9.178 -0.3565 -0.1616 0.8626 12496TIP3 H294063 9.045 9.648 9.190 0.4995 2.0116 -1.7221 12497TIP3 OH294064 11.146 7.236 11.622 0.2971 -0.1979 0.0293 12497TIP3 H194065 11.130 7.185 11.701 1.8169 -0.6761 0.0617 12497TIP3 H294066 11.059 7.257 11.588 -0.3597 -1.5653 0.8155 12498TIP3 OH294067 1.492 8.734 1.138 -0.1735 -0.3557 0.2505 12498TIP3 H194068 1.421 8.671 1.128 -1.6872 1.5516 -2.4611 12498TIP3 H294069 1.551 8.714 1.065 0.0215 0.4646 0.1732 12499TIP3 OH294070 10.928 1.643 2.135 0.0889 -0.7156 0.2007 12499TIP3 H194071 10.938 1.550 2.152 -0.7203 -0.8660 -0.0847 12499TIP3 H294072 10.945 1.685 2.220 1.2684 -1.0446 0.1405 12500TIP3 OH294073 6.680 10.455 0.936 1.2344 -0.6298 0.2545 12500TIP3 H194074 6.717 10.439 0.849 2.0102 -0.1155 0.4798 12500TIP3 H294075 6.746 10.508 0.981 -0.3633 1.5665 0.1874 12501TIP3 OH294076 0.432 5.195 9.644 -0.2452 0.4881 0.0500 12501TIP3 H194077 0.416 5.104 9.621 -1.5263 0.5280 0.7211 12501TIP3 H294078 0.502 5.191 9.710 -0.7749 -0.0631 0.5832 12502TIP3 OH294079 0.457 0.930 0.755 0.1770 0.1160 -0.7086 12502TIP3 H194080 0.487 1.008 0.802 1.8878 0.8216 -2.7955 12502TIP3 H294081 0.362 0.938 0.753 0.3127 2.4067 -1.1773 12503TIP3 OH294082 8.603 3.297 8.838 0.2898 0.1113 0.5418 12503TIP3 H194083 8.675 3.281 8.777 0.6705 -0.4827 1.1388 12503TIP3 H294084 8.646 3.323 8.920 -0.1232 -1.2259 1.2107 12504TIP3 OH294085 0.693 5.013 11.151 -0.7055 -0.1490 0.5557 12504TIP3 H194086 0.613 5.045 11.109 0.2373 0.1751 -1.0714 12504TIP3 H294087 0.754 5.087 11.144 0.8562 -1.5302 -1.4286 12505TIP3 OH294088 2.927 3.060 13.453 -0.1683 -0.3488 -0.0659 12505TIP3 H194089 3.015 3.059 13.491 -0.8636 1.1531 1.7103 12505TIP3 H294090 2.934 3.121 13.380 0.1112 0.3414 0.5245 12506TIP3 OH294091 0.619 0.680 9.735 -1.0308 0.2787 -0.3561 12506TIP3 H194092 0.638 0.720 9.821 -0.0206 -0.9751 0.0307 12506TIP3 H294093 0.675 0.727 9.674 -0.6204 0.1633 -0.0727 12507TIP3 OH294094 7.151 5.187 2.852 -0.0616 -0.1521 -0.2369 12507TIP3 H194095 7.101 5.268 2.865 -0.2675 -0.1417 -1.0402 12507TIP3 H294096 7.132 5.161 2.762 0.0448 -1.0703 -0.0059 12508TIP3 OH294097 6.815 3.381 10.823 0.5964 -0.1358 0.2323 12508TIP3 H194098 6.906 3.357 10.840 0.2600 -1.8517 -0.2369 12508TIP3 H294099 6.788 3.428 10.902 1.6640 -0.2549 0.6917 12509TIP3 OH294100 4.130 1.109 11.734 0.3394 -0.2946 -0.0176 12509TIP3 H194101 4.076 1.161 11.674 -0.5927 -0.9026 0.2589 12509TIP3 H294102 4.174 1.046 11.677 0.0985 -0.3382 -0.1582 12510TIP3 OH294103 11.592 3.248 9.568 0.5349 0.2569 -0.1438 12510TIP3 H194104 11.538 3.310 9.520 -0.8431 -0.5089 0.3583 12510TIP3 H294105 11.681 3.283 9.561 0.0130 1.4575 -1.1436 12511TIP3 OH294106 2.023 2.874 11.847 0.1268 -0.1727 0.2610 12511TIP3 H194107 1.963 2.938 11.807 -2.0648 -2.2299 0.0087 12511TIP3 H294108 2.063 2.829 11.773 1.5688 0.7481 0.4388 12512TIP3 OH294109 2.142 1.588 1.016 0.2328 -0.7541 0.0276 12512TIP3 H194110 2.195 1.643 1.073 0.5362 0.1767 -1.1291 12512TIP3 H294111 2.112 1.646 0.946 -0.0372 -1.8828 -0.8355 12513TIP3 OH294112 10.787 7.833 9.066 -0.2541 0.1239 -0.4833 12513TIP3 H194113 10.740 7.917 9.069 -2.1628 -0.9174 0.2924 12513TIP3 H294114 10.762 7.795 8.982 0.5319 0.2564 -0.7888 12514TIP3 OH294115 10.669 0.557 8.805 0.0528 0.3215 -0.0093 12514TIP3 H194116 10.612 0.499 8.756 0.2688 -0.3032 0.4539 12514TIP3 H294117 10.749 0.563 8.752 0.2943 -0.3675 0.2548 12515TIP3 OH294118 0.980 8.309 3.880 -0.0684 -0.1759 0.1279 12515TIP3 H194119 0.917 8.304 3.808 1.1184 0.0050 -0.9719 12515TIP3 H294120 1.062 8.279 3.841 0.7841 0.7027 1.1833 12516TIP3 OH294121 2.178 6.825 13.557 0.3379 0.0882 -0.1523 12516TIP3 H194122 2.141 6.759 13.616 -1.6531 2.3810 1.3700 12516TIP3 H294123 2.102 6.863 13.513 1.3605 1.6223 -0.6717 12517TIP3 OH294124 8.954 2.743 10.855 -0.0669 -0.5318 -0.0911 12517TIP3 H194125 8.916 2.786 10.779 -1.2081 0.4588 1.0107 12517TIP3 H294126 8.995 2.814 10.905 -2.5993 -0.5013 2.1219 12518TIP3 OH294127 1.923 2.534 10.493 0.2026 -0.1984 -0.0976 12518TIP3 H194128 1.834 2.519 10.459 0.6615 -1.1447 -0.9370 12518TIP3 H294129 1.938 2.461 10.553 0.5148 -0.1907 -0.1640 12519TIP3 OH294130 3.968 1.504 12.301 -0.1302 -0.0329 -0.2513 12519TIP3 H194131 3.899 1.564 12.272 -0.9182 0.3852 2.2634 12519TIP3 H294132 3.999 1.541 12.383 -0.0221 -2.5613 0.9354 12520TIP3 OH294133 7.509 4.820 2.971 -0.4741 -0.3448 -0.2265 12520TIP3 H194134 7.436 4.841 3.029 -1.1051 -1.0654 -0.7343 12520TIP3 H294135 7.538 4.905 2.937 -0.6422 0.0045 0.4943 12521TIP3 OH294136 0.527 3.159 11.579 -0.6483 -0.5596 0.1240 12521TIP3 H194137 0.590 3.126 11.515 -1.5182 -3.0686 0.4477 12521TIP3 H294138 0.579 3.174 11.658 0.4628 2.6981 -1.0540 12522TIP3 OH294139 6.927 4.426 12.424 -0.5361 -0.1400 0.1724 12522TIP3 H194140 6.840 4.464 12.433 -0.9647 -0.3970 -2.2262 12522TIP3 H294141 6.912 4.333 12.409 0.1767 -0.2923 0.3610 12523TIP3 OH294142 1.657 1.227 12.304 -0.5579 -0.0582 0.4771 12523TIP3 H194143 1.728 1.283 12.335 -1.5577 1.1749 0.5822 12523TIP3 H294144 1.591 1.287 12.271 -1.6839 -1.1718 0.6288 12524TIP3 OH294145 9.783 1.552 2.115 -0.3396 0.4028 0.0211 12524TIP3 H194146 9.730 1.575 2.192 -1.6823 -0.7447 -0.5213 12524TIP3 H294147 9.728 1.574 2.040 0.7201 0.9507 -0.6201 12525TIP3 OH294148 11.280 10.119 2.166 -0.3702 0.0521 0.2862 12525TIP3 H194149 11.328 10.137 2.247 0.7106 -0.3388 -0.2403 12525TIP3 H294150 11.216 10.052 2.191 -0.5695 0.4928 0.9853 12526TIP3 OH294151 6.816 8.398 0.966 0.0447 -0.1710 0.2084 12526TIP3 H194152 6.906 8.416 0.938 0.4770 -0.3152 1.4603 12526TIP3 H294153 6.823 8.378 1.059 -1.1576 -1.2157 0.0950 12527TIP3 OH294154 4.056 6.981 1.301 0.3726 0.4694 -0.1478 12527TIP3 H194155 4.102 6.898 1.308 -1.4230 -0.6193 -0.8356 12527TIP3 H294156 4.082 7.029 1.380 -0.2418 -1.6251 1.4176 12528TIP3 OH294157 9.709 10.025 11.774 -0.1678 -0.4272 0.3080 12528TIP3 H194158 9.763 9.964 11.824 -2.7017 -2.9793 0.1575 12528TIP3 H294159 9.645 10.059 11.836 1.0700 2.1101 0.3455 12529TIP3 OH294160 0.657 9.177 2.979 0.0980 -0.0954 0.2690 12529TIP3 H194161 0.724 9.242 2.997 0.6028 -0.7260 0.7273 12529TIP3 H294162 0.574 9.223 2.993 0.3632 1.1029 -1.7087 12530TIP3 OH294163 3.932 0.143 2.304 -0.2358 0.0628 0.1269 12530TIP3 H194164 3.897 0.226 2.335 1.1745 0.2137 1.4299 12530TIP3 H294165 4.026 0.147 2.325 0.2399 -1.0564 -1.5728 12531TIP3 OH294166 10.981 3.817 13.392 0.3047 0.3634 0.0640 12531TIP3 H194167 10.910 3.764 13.355 -0.3686 0.7643 0.7457 12531TIP3 H294168 10.958 3.826 13.485 0.4348 1.8013 -0.0244 12532TIP3 OH294169 9.888 5.875 0.158 -0.6015 -0.4311 0.2135 12532TIP3 H194170 9.972 5.828 0.160 2.1998 4.0667 1.6621 12532TIP3 H294171 9.872 5.898 0.249 -3.2971 -0.7668 -0.1075 12533TIP3 OH294172 9.546 0.325 11.898 -0.2551 -0.3629 0.3911 12533TIP3 H194173 9.552 0.235 11.864 -0.6804 -0.6178 0.9691 12533TIP3 H294174 9.452 0.345 11.895 -0.1036 0.2964 -0.3019 12534TIP3 OH294175 9.940 0.524 10.224 -0.0431 -0.3341 0.0489 12534TIP3 H194176 10.019 0.493 10.182 -0.2577 -0.6551 -0.1244 12534TIP3 H294177 9.878 0.540 10.152 0.0530 0.4750 0.1363 12535TIP3 OH294178 0.650 4.636 9.566 0.3749 0.4768 0.1949 12535TIP3 H194179 0.653 4.541 9.579 0.2950 0.5030 0.4131 12535TIP3 H294180 0.562 4.653 9.533 0.1322 0.5574 0.8619 12536TIP3 OH294181 9.297 4.486 2.249 -0.2192 0.4882 0.0976 12536TIP3 H194182 9.260 4.428 2.183 3.5626 0.2784 -2.0832 12536TIP3 H294183 9.257 4.571 2.232 -2.4374 -0.4198 0.4075 12537TIP3 OH294184 9.361 6.068 0.932 0.2824 -0.0286 0.5010 12537TIP3 H194185 9.310 6.126 0.875 -0.4898 -0.1830 1.0275 12537TIP3 H294186 9.428 6.031 0.874 0.3189 0.8183 -0.0044 12538TIP3 OH294187 10.653 6.075 8.831 -0.0891 -0.2857 0.0752 12538TIP3 H194188 10.658 6.145 8.896 -1.3168 0.3634 -0.4989 12538TIP3 H294189 10.732 6.023 8.846 0.6150 0.9435 0.8188 12539TIP3 OH294190 10.989 7.697 10.962 0.0250 0.1659 0.1610 12539TIP3 H194191 11.080 7.697 10.931 0.0765 -0.3604 0.3055 12539TIP3 H294192 10.987 7.628 11.029 -0.2101 0.9088 0.9380 12540TIP3 OH294193 0.335 3.808 3.287 -0.1206 0.5569 -0.1301 12540TIP3 H194194 0.296 3.809 3.374 3.2016 -1.8103 1.5984 12540TIP3 H294195 0.428 3.793 3.303 0.8292 1.1826 -4.0996 12541TIP3 OH294196 10.211 0.024 13.050 0.0572 0.0469 -0.1990 12541TIP3 H194197 10.183 0.111 13.021 -0.7522 -0.9219 -2.5748 12541TIP3 H294198 10.147 -0.036 13.012 0.5951 -1.6232 1.3760 12542TIP3 OH294199 3.126 7.757 9.189 0.0399 0.1653 0.4501 12542TIP3 H194200 3.206 7.739 9.140 0.1591 0.2597 0.6083 12542TIP3 H294201 3.145 7.838 9.237 0.4629 -0.7008 1.7881 12543TIP3 OH294202 11.601 4.671 2.233 -0.6851 0.0680 -0.1317 12543TIP3 H194203 11.607 4.675 2.137 1.3321 -1.3437 -0.1200 12543TIP3 H294204 11.590 4.578 2.252 -0.1808 0.2367 1.0357 12544TIP3 OH294205 8.100 4.007 11.364 0.2140 0.1755 -0.0254 12544TIP3 H194206 8.021 3.955 11.375 -0.2857 1.3540 2.7265 12544TIP3 H294207 8.163 3.969 11.425 0.4025 1.7026 0.7668 12545TIP3 OH294208 6.083 10.862 13.354 0.1044 -0.0258 -0.0086 12545TIP3 H194209 6.076 10.957 13.347 1.6134 0.1301 0.4014 12545TIP3 H294210 6.125 10.834 13.273 0.7110 -0.2124 0.3627 12546TIP3 OH294211 9.649 0.014 2.202 0.1466 -0.1875 0.0464 12546TIP3 H194212 9.618 -0.007 2.290 1.0774 1.6895 0.8729 12546TIP3 H294213 9.742 0.035 2.213 -0.1602 2.0328 -0.9869 12547TIP3 OH294214 9.586 1.190 0.294 -0.5899 -0.0438 -0.2512 12547TIP3 H194215 9.673 1.232 0.291 0.0493 -1.3970 -1.9452 12547TIP3 H294216 9.601 1.109 0.342 -1.0658 -0.0294 -0.0720 12548TIP3 OH294217 8.812 4.594 0.038 -0.1778 0.2157 0.1624 12548TIP3 H194218 8.837 4.686 0.024 2.6070 -0.3842 0.5722 12548TIP3 H294219 8.869 4.545 -0.022 -1.9044 -1.2613 -0.3444 12549TIP3 OH294220 8.412 1.983 11.390 0.2947 -0.0860 -0.0771 12549TIP3 H194221 8.438 2.020 11.306 -0.8550 -0.0770 -0.4470 12549TIP3 H294222 8.481 2.009 11.451 0.6994 0.6419 -0.8369 12550TIP3 OH294223 0.714 7.134 8.836 -0.5675 0.2593 0.3108 12550TIP3 H194224 0.637 7.120 8.781 0.8409 -0.1681 -1.6630 12550TIP3 H294225 0.778 7.175 8.778 0.5074 1.2340 2.0705 12551TIP3 OH294226 1.362 11.268 10.280 -0.5371 -0.1264 -0.0383 12551TIP3 H194227 1.436 11.228 10.326 -2.5049 -4.3631 -0.0824 12551TIP3 H294228 1.331 11.335 10.340 1.5959 -0.1872 1.2462 12552TIP3 OH294229 8.707 3.577 9.802 0.6308 -0.2258 -0.7089 12552TIP3 H194230 8.612 3.563 9.805 0.5357 -0.1292 -2.2762 12552TIP3 H294231 8.735 3.528 9.725 1.7087 0.5692 -0.8296 12553TIP3 OH294232 10.907 8.916 9.630 -0.2160 0.1516 -0.3724 12553TIP3 H194233 10.829 8.957 9.593 -0.9043 -0.2656 0.5679 12553TIP3 H294234 10.874 8.838 9.675 0.7373 0.0063 0.1053 12554TIP3 OH294235 7.493 7.351 11.524 0.3778 -0.3185 0.4788 12554TIP3 H194236 7.514 7.398 11.443 -0.5126 -1.4539 -0.4549 12554TIP3 H294237 7.469 7.263 11.495 -0.9633 -0.4629 1.8885 12555TIP3 OH294238 1.164 0.560 9.418 0.5132 -0.2534 0.2524 12555TIP3 H194239 1.168 0.487 9.480 0.4679 -0.6601 -0.2185 12555TIP3 H294240 1.161 0.638 9.474 -1.8539 -0.6848 0.8139 12556TIP3 OH294241 8.714 10.801 3.315 0.0269 -0.2796 0.1529 12556TIP3 H194242 8.642 10.772 3.371 -0.8505 0.7751 -0.3868 12556TIP3 H294243 8.793 10.765 3.356 -0.6669 -0.2598 1.5690 12557TIP3 OH294244 11.576 10.314 8.899 -0.2927 0.7156 0.9032 12557TIP3 H194245 11.542 10.403 8.908 0.9531 1.1095 1.9278 12557TIP3 H294246 11.566 10.295 8.805 -0.2879 2.0474 0.6069 12558TIP3 OH294247 0.230 10.102 12.318 -0.7599 -0.1205 0.3807 12558TIP3 H194248 0.168 10.133 12.385 -2.7291 0.2585 -1.4910 12558TIP3 H294249 0.175 10.066 12.249 1.2237 -1.2136 -0.7294 12559TIP3 OH294250 4.587 6.640 2.561 -0.0973 0.2110 0.2230 12559TIP3 H194251 4.541 6.641 2.645 -0.4386 -0.6156 0.0532 12559TIP3 H294252 4.608 6.548 2.546 0.7086 0.4512 -0.2015 12560TIP3 OH294253 9.912 11.177 9.024 0.1331 0.5891 0.2657 12560TIP3 H194254 9.846 11.237 8.990 -0.8009 -0.2447 0.5596 12560TIP3 H294255 9.904 11.182 9.119 -1.1649 -1.2427 0.3021 12561TIP3 OH294256 0.074 9.010 2.027 0.4618 -0.0800 -0.1377 12561TIP3 H194257 0.114 8.975 1.947 -1.4716 -0.7711 -0.8490 12561TIP3 H294258 -0.010 9.044 1.999 -0.9210 -1.6283 1.8095 12562TIP3 OH294259 4.683 2.183 10.998 -0.3020 -0.8673 -0.2853 12562TIP3 H194260 4.644 2.265 11.027 1.1787 -0.6278 1.2285 12562TIP3 H294261 4.729 2.205 10.917 1.0977 0.1435 0.7370 12563TIP3 OH294262 0.873 4.197 11.914 -0.1940 0.1325 -0.2593 12563TIP3 H194263 0.866 4.157 11.827 -0.7514 0.2283 -0.2620 12563TIP3 H294264 0.787 4.184 11.954 0.9941 -3.0261 1.6583 12564TIP3 OH294265 8.384 1.634 1.770 0.0938 -0.3499 -0.6545 12564TIP3 H194266 8.425 1.719 1.789 -0.9688 0.3069 -1.2408 12564TIP3 H294267 8.445 1.591 1.710 0.1394 0.4464 -1.1934 12565TIP3 OH294268 11.102 1.052 11.124 0.3921 -0.4352 -0.1544 12565TIP3 H194269 11.192 1.084 11.132 0.3770 -0.2696 -0.6108 12565TIP3 H294270 11.109 0.957 11.138 0.1239 -0.0445 3.5646 12566TIP3 OH294271 6.054 4.187 4.183 -0.3471 -0.4362 -0.2734 12566TIP3 H194272 6.095 4.154 4.263 -1.6557 -0.4468 0.4266 12566TIP3 H294273 6.083 4.126 4.114 0.5676 -0.5884 0.2386 12567TIP3 OH294274 8.094 4.939 9.120 -0.3197 0.2577 -0.3039 12567TIP3 H194275 8.042 5.013 9.090 -1.0470 0.2117 0.7868 12567TIP3 H294276 8.034 4.887 9.174 0.1942 -1.0953 -0.9755 12568TIP3 OH294277 6.118 2.758 12.474 0.4502 0.1032 0.0807 12568TIP3 H194278 6.212 2.740 12.473 0.4254 -0.2029 1.7655 12568TIP3 H294279 6.080 2.688 12.526 -0.5329 1.0240 0.6558 12569TIP3 OH294280 10.934 9.438 10.289 -0.1505 -0.2088 0.0262 12569TIP3 H194281 10.944 9.358 10.237 0.5166 -0.2019 0.1420 12569TIP3 H294282 10.974 9.417 10.373 -0.3670 0.1038 0.2089 12570TIP3 OH294283 0.981 7.421 12.497 0.0411 0.0271 0.0539 12570TIP3 H194284 0.944 7.506 12.520 0.8931 0.3835 0.1489 12570TIP3 H294285 1.010 7.384 12.581 -1.4195 -0.9107 0.1856 12571TIP3 OH294286 11.258 0.340 3.656 -0.0749 -0.0214 -0.4876 12571TIP3 H194287 11.188 0.343 3.591 -0.7807 1.3733 0.2963 12571TIP3 H294288 11.251 0.252 3.694 -0.5181 -0.3759 -1.3628 12572TIP3 OH294289 6.301 10.259 10.814 -0.1372 0.0101 -0.0178 12572TIP3 H194290 6.271 10.337 10.768 -3.9820 1.5130 4.3612 12572TIP3 H294291 6.250 10.188 10.775 0.6234 0.2270 -1.5028 12573TIP3 OH294292 7.715 3.737 9.747 0.1783 0.0516 -0.0632 12573TIP3 H194293 7.768 3.681 9.690 1.6002 1.5707 -0.2938 12573TIP3 H294294 7.697 3.682 9.823 0.8893 -0.9746 -0.6017 12574TIP3 OH294295 1.583 8.053 10.420 -0.1448 -0.3521 0.2859 12574TIP3 H194296 1.488 8.057 10.405 -0.1826 -1.6551 0.0147 12574TIP3 H294297 1.606 7.962 10.399 0.8468 -0.5844 2.1890 12575TIP3 OH294298 4.821 5.606 11.617 -0.7338 -0.1975 -0.4951 12575TIP3 H194299 4.817 5.540 11.687 -0.3123 0.3343 0.0417 12575TIP3 H294300 4.735 5.648 11.618 -0.9627 -0.6549 -0.7584 12576TIP3 OH294301 2.363 9.991 12.811 0.5582 0.3740 0.2143 12576TIP3 H194302 2.369 9.950 12.897 0.7070 -2.0495 -0.8424 12576TIP3 H294303 2.440 9.958 12.764 0.1296 1.0967 -1.0484 12577TIP3 OH294304 7.948 7.813 13.067 0.2075 0.3866 -0.1293 12577TIP3 H194305 7.932 7.885 13.006 -0.8468 -0.9354 -1.4758 12577TIP3 H294306 7.955 7.735 13.012 0.2153 -0.7229 1.3637 12578TIP3 OH294307 4.294 11.512 13.384 -0.3376 0.1273 0.0021 12578TIP3 H194308 4.386 11.536 13.374 -0.8450 2.1908 -0.1567 12578TIP3 H294309 4.253 11.588 13.425 -1.4915 -1.7881 2.6752 12579TIP3 OH294310 5.167 6.989 1.543 0.4311 -0.0663 -0.3427 12579TIP3 H194311 5.078 6.966 1.568 -0.0604 1.5880 -0.4830 12579TIP3 H294312 5.194 6.918 1.485 -1.4259 0.2280 -1.6648 12580TIP3 OH294313 6.418 5.477 1.294 0.5511 -0.6990 0.2079 12580TIP3 H194314 6.372 5.401 1.258 0.6102 -0.7930 0.3320 12580TIP3 H294315 6.507 5.446 1.313 0.7930 -0.4094 -0.4216 12581TIP3 OH294316 10.212 4.034 1.078 -0.1588 -0.1051 -0.1605 12581TIP3 H194317 10.283 4.006 1.136 -0.9800 -0.4051 0.7207 12581TIP3 H294318 10.139 4.052 1.136 -0.7764 0.3306 -1.0480 12582TIP3 OH294319 4.181 8.560 10.061 0.3690 0.2597 0.3376 12582TIP3 H194320 4.157 8.541 10.151 1.5741 1.3141 0.9175 12582TIP3 H294321 4.217 8.649 10.064 0.4301 0.3200 -1.1894 12583TIP3 OH294322 7.018 10.868 10.812 0.0344 0.0801 0.1986 12583TIP3 H194323 7.002 10.872 10.906 -1.8339 0.8419 -0.0988 12583TIP3 H294324 7.024 10.774 10.793 -0.4183 -0.1177 0.9677 12584TIP3 OH294325 3.620 7.217 11.766 0.1564 -0.2684 -0.1666 12584TIP3 H194326 3.585 7.300 11.733 1.2320 0.0703 -0.4906 12584TIP3 H294327 3.678 7.186 11.696 1.7584 -0.0042 0.9875 12585TIP3 OH294328 1.895 5.024 1.847 0.4910 -0.0427 0.3046 12585TIP3 H194329 1.860 4.971 1.776 0.4731 -0.2995 0.5051 12585TIP3 H294330 1.888 5.114 1.815 -0.5083 -0.0661 0.3985 12586TIP3 OH294331 0.120 6.030 1.183 -0.4792 -0.2900 0.1023 12586TIP3 H194332 0.047 5.985 1.227 -0.3152 -1.1591 -0.4935 12586TIP3 H294333 0.088 6.046 1.095 -1.6039 3.3390 1.0177 12587TIP3 OH294334 11.214 6.493 3.823 0.0699 0.3103 -0.3365 12587TIP3 H194335 11.201 6.419 3.883 0.8031 0.8623 0.5397 12587TIP3 H294336 11.139 6.551 3.839 0.1779 0.3755 -0.0591 12588TIP3 OH294337 4.704 9.962 0.581 0.0748 0.0206 0.2116 12588TIP3 H194338 4.696 9.950 0.487 -1.7960 0.3596 0.2926 12588TIP3 H294339 4.649 9.894 0.620 -1.3124 1.4598 0.9383 12589TIP3 OH294340 2.139 10.622 12.676 0.0465 -0.0400 -0.2551 12589TIP3 H194341 2.095 10.536 12.677 -2.2174 0.9556 -2.2571 12589TIP3 H294342 2.118 10.660 12.761 -1.6204 -0.3105 -0.4919 12590TIP3 OH294343 0.538 4.600 12.740 -0.9615 0.2092 0.1864 12590TIP3 H194344 0.579 4.574 12.657 -2.3603 -1.3085 -0.0813 12590TIP3 H294345 0.584 4.681 12.765 0.6834 -0.2489 -1.1514 12591TIP3 OH294346 5.520 8.001 1.813 -0.1049 -0.0102 0.0583 12591TIP3 H194347 5.550 8.070 1.753 1.7492 -0.2943 0.5884 12591TIP3 H294348 5.512 8.045 1.898 0.5883 -0.3314 0.2932 12592TIP3 OH294349 0.790 4.018 2.346 0.3683 0.4294 0.0916 12592TIP3 H194350 0.737 3.948 2.384 1.3859 0.4016 1.5457 12592TIP3 H294351 0.841 4.052 2.419 0.0371 2.5961 -0.6039 12593TIP3 OH294352 5.337 0.597 10.756 -0.2122 -0.0611 0.0479 12593TIP3 H194353 5.417 0.561 10.719 0.3339 2.6159 -1.6398 12593TIP3 H294354 5.268 0.568 10.695 -0.0946 0.0012 -0.1163 12594TIP3 OH294355 9.825 10.005 10.610 -0.1105 0.0539 -0.1580 12594TIP3 H194356 9.756 10.003 10.543 -1.0294 0.7970 0.7478 12594TIP3 H294357 9.878 10.082 10.588 0.5313 -0.5954 -0.9343 12595TIP3 OH294358 5.837 8.194 11.661 0.2291 0.3572 -0.0320 12595TIP3 H194359 5.863 8.257 11.593 2.0125 -0.2027 0.0794 12595TIP3 H294360 5.847 8.241 11.743 -3.0440 1.4214 -0.0872 12596TIP3 OH294361 5.839 8.377 3.053 -0.0703 -0.7767 -0.1318 12596TIP3 H194362 5.831 8.305 2.991 2.0214 -0.3756 -0.9671 12596TIP3 H294363 5.929 8.370 3.086 -0.6922 -0.1418 1.8371 12597TIP3 OH294364 3.815 4.920 9.642 -0.4786 -0.1237 0.7545 12597TIP3 H194365 3.830 4.925 9.547 -1.3178 -1.5119 0.5236 12597TIP3 H294366 3.795 5.011 9.667 1.6509 0.6225 -0.0260 12598TIP3 OH294367 0.062 3.213 11.970 0.3572 -0.5038 -0.4731 12598TIP3 H194368 0.029 3.298 11.999 -0.7536 -0.8331 -0.7245 12598TIP3 H294369 0.084 3.166 12.051 3.8785 1.0575 -0.3343 12599TIP3 OH294370 9.265 5.939 2.968 -0.4655 -0.1302 1.2296 12599TIP3 H194371 9.256 6.004 2.899 -0.0481 -2.0138 -0.6857 12599TIP3 H294372 9.208 5.867 2.943 -0.1825 -0.9541 2.7698 12600TIP3 OH294373 8.082 6.069 10.322 -0.0299 0.0850 0.5118 12600TIP3 H194374 8.032 5.990 10.342 0.4560 -0.2984 0.2398 12600TIP3 H294375 8.160 6.064 10.377 0.7473 -0.3984 -0.5884 12601TIP3 OH294376 10.348 9.282 12.577 -0.6178 0.1532 -0.1014 12601TIP3 H194377 10.309 9.246 12.497 -3.3515 3.5384 -0.4746 12601TIP3 H294378 10.285 9.261 12.646 0.8089 -1.0656 0.9038 12602TIP3 OH294379 1.574 9.294 12.631 -0.1751 -0.0695 -0.1615 12602TIP3 H194380 1.632 9.357 12.589 -0.7362 -0.4454 -1.5853 12602TIP3 H294381 1.530 9.344 12.700 -1.6864 1.5607 -2.1674 12603TIP3 OH294382 0.280 2.600 9.835 0.1338 0.3369 0.2412 12603TIP3 H194383 0.266 2.585 9.742 1.8602 -0.8274 0.1341 12603TIP3 H294384 0.293 2.695 9.842 -1.6624 0.6781 -0.4177 12604TIP3 OH294385 2.135 5.850 0.129 0.6950 0.0737 -1.1032 12604TIP3 H194386 2.056 5.818 0.084 0.3290 -0.6153 -0.0195 12604TIP3 H294387 2.160 5.778 0.187 -0.2228 1.7367 1.5502 12605TIP3 OH294388 4.651 5.098 11.858 0.0487 -0.0156 -0.3967 12605TIP3 H194389 4.596 5.032 11.814 1.4212 -1.1570 -0.4643 12605TIP3 H294390 4.739 5.081 11.827 1.0175 -0.5417 2.3431 12606TIP3 OH294391 0.741 11.241 0.195 -0.6291 -0.3286 0.1319 12606TIP3 H194392 0.793 11.167 0.228 1.0828 0.8791 0.3011 12606TIP3 H294393 0.769 11.251 0.104 -0.0053 0.7751 0.4290 12607TIP3 OH294394 3.906 7.337 8.600 -0.0743 -0.2715 -0.2649 12607TIP3 H194395 3.827 7.340 8.546 -0.1474 -0.6377 -0.1770 12607TIP3 H294396 3.967 7.397 8.555 -0.5801 0.4351 -0.0333 12608TIP3 OH294397 5.435 7.199 2.913 0.2828 0.1977 0.2989 12608TIP3 H194398 5.343 7.225 2.910 0.0320 -0.6674 0.2620 12608TIP3 H294399 5.483 7.282 2.907 -0.4659 0.5753 -0.9239 12609TIP3 OH294400 8.370 4.394 9.157 -0.7915 0.1136 0.2796 12609TIP3 H194401 8.333 4.363 9.074 -0.7125 -0.3523 0.4153 12609TIP3 H294402 8.325 4.344 9.224 -1.3629 0.9970 0.5696 12610TIP3 OH294403 11.165 5.265 3.793 0.5861 0.4483 -0.1767 12610TIP3 H194404 11.214 5.228 3.866 -0.3185 -1.8552 -0.6566 12610TIP3 H294405 11.220 5.250 3.716 -0.4013 -1.3532 -0.5870 12611TIP3 OH294406 4.394 10.064 11.369 -0.0733 0.1184 -0.0699 12611TIP3 H194407 4.469 10.018 11.408 0.7904 0.4082 -1.3299 12611TIP3 H294408 4.322 10.001 11.374 0.3984 -0.3726 0.6474 12612TIP3 OH294409 2.815 8.314 9.516 0.2426 -0.8157 0.3858 12612TIP3 H194410 2.735 8.316 9.569 -0.2044 0.7553 -0.3099 12612TIP3 H294411 2.838 8.405 9.502 1.1480 -1.2138 -0.9479 12613TIP3 OH294412 1.389 2.001 9.009 0.1988 -0.1361 -0.1234 12613TIP3 H194413 1.482 1.997 8.988 0.0995 -1.8113 -0.3511 12613TIP3 H294414 1.346 2.014 8.925 0.1965 0.2015 -0.0713 12614TIP3 OH294415 3.667 0.267 1.297 -0.1919 0.6013 0.3742 12614TIP3 H194416 3.694 0.240 1.210 -0.7312 0.8995 0.1042 12614TIP3 H294417 3.743 0.252 1.353 -0.2931 -0.9329 0.1358 12615TIP3 OH294418 4.089 0.114 3.192 0.5461 0.8756 -0.3701 12615TIP3 H194419 4.073 0.086 3.101 -0.6875 -2.2455 0.6681 12615TIP3 H294420 4.086 0.033 3.243 3.9559 2.1103 2.2135 12616TIP3 OH294421 5.193 8.280 10.122 -0.4309 -0.0043 0.3274 12616TIP3 H194422 5.217 8.248 10.209 0.3042 -0.7497 -0.1345 12616TIP3 H294423 5.120 8.341 10.138 -0.3261 -0.1532 1.4522 12617TIP3 OH294424 3.792 5.441 10.528 0.0887 0.3822 -0.0908 12617TIP3 H194425 3.880 5.406 10.512 -0.1073 -0.0903 -0.1341 12617TIP3 H294426 3.775 5.424 10.621 -0.3331 -0.3859 -0.3013 12618TIP3 OH294427 5.769 5.624 9.392 -0.3576 -0.4339 0.1813 12618TIP3 H194428 5.755 5.529 9.399 3.8630 -1.2983 -0.6031 12618TIP3 H294429 5.859 5.633 9.362 -0.8715 3.8904 -0.6673 12619TIP3 OH294430 8.926 11.570 13.496 -0.1127 -0.7000 -0.2767 12619TIP3 H194431 9.019 11.546 13.489 0.2106 0.7855 -1.4041 12619TIP3 H294432 8.885 11.531 13.419 0.0404 0.6086 -1.0436 12620TIP3 OH294433 6.278 7.213 0.556 0.1865 -0.0108 0.6806 12620TIP3 H194434 6.322 7.162 0.488 1.8804 1.0529 0.9103 12620TIP3 H294435 6.255 7.149 0.623 0.5278 -0.7434 0.1092 12621TIP3 OH294436 1.060 0.194 3.902 -0.5070 -0.1615 0.6092 12621TIP3 H194437 1.025 0.238 3.980 -1.0009 -2.2359 1.6246 12621TIP3 H294438 0.985 0.186 3.843 -0.4530 0.1750 0.4902 12622TIP3 OH294439 7.160 8.898 12.314 0.3085 -0.5393 0.4832 12622TIP3 H194440 7.186 8.806 12.318 -1.3639 -1.1454 -1.1158 12622TIP3 H294441 7.064 8.897 12.320 0.2134 1.0443 -0.1477 12623TIP3 OH294442 1.611 9.923 12.243 0.4318 -0.1542 -0.1018 12623TIP3 H194443 1.590 9.926 12.150 1.5360 0.7475 -0.3508 12623TIP3 H294444 1.528 9.907 12.287 -0.2516 0.3824 -1.1801 12624TIP3 OH294445 7.271 11.288 2.023 -0.7832 -0.0933 0.0702 12624TIP3 H194446 7.251 11.256 2.111 -0.5555 1.4486 0.7240 12624TIP3 H294447 7.193 11.268 1.972 -0.7478 -1.4119 0.4905 12625TIP3 OH294448 4.491 0.314 11.471 -0.1644 -0.4404 0.3890 12625TIP3 H194449 4.461 0.378 11.535 -1.7836 0.8320 -1.5166 12625TIP3 H294450 4.583 0.339 11.454 -0.8271 1.6414 -0.5042 12626TIP3 OH294451 2.026 10.075 12.001 -0.3827 -0.0254 0.4059 12626TIP3 H194452 2.105 10.022 12.015 1.0501 2.4198 2.5478 12626TIP3 H294453 1.966 10.049 12.071 -0.4285 -0.1410 0.3222 12627TIP3 OH294454 3.580 6.763 10.375 0.4784 0.8731 -0.0068 12627TIP3 H194455 3.672 6.765 10.349 0.5194 1.4112 0.1522 12627TIP3 H294456 3.570 6.682 10.424 1.1516 1.3478 0.9518 12628TIP3 OH294457 7.495 5.563 10.371 -0.0767 -0.4590 -0.1311 12628TIP3 H194458 7.587 5.537 10.373 0.5325 1.5013 -0.2932 12628TIP3 H294459 7.464 5.548 10.461 0.4221 -1.0274 -0.0452 12629TIP3 OH294460 8.051 11.093 2.391 0.2159 -0.1846 0.3108 12629TIP3 H194461 8.071 11.154 2.462 0.7879 -0.9063 0.7809 12629TIP3 H294462 8.068 11.006 2.428 1.5053 -0.5287 -1.0093 12630TIP3 OH294463 2.334 7.312 1.166 0.5053 -0.4191 -0.1381 12630TIP3 H194464 2.376 7.273 1.090 -0.7239 0.8101 -1.5004 12630TIP3 H294465 2.286 7.240 1.206 -0.7340 -0.6347 -1.8988 12631TIP3 OH294466 11.015 5.942 11.163 0.3218 0.1888 -0.0388 12631TIP3 H194467 11.007 6.021 11.110 1.6368 1.0358 0.9403 12631TIP3 H294468 10.943 5.886 11.135 1.5051 0.1604 -3.4018 12632TIP3 OH294469 2.085 8.010 8.652 -0.5719 -0.3899 0.0236 12632TIP3 H194470 2.061 8.080 8.713 0.1921 0.5064 -0.6729 12632TIP3 H294471 2.171 7.982 8.681 -1.0280 -1.3393 0.5290 12633TIP3 OH294472 10.217 5.709 12.718 -0.0219 -0.0887 0.3900 12633TIP3 H194473 10.129 5.739 12.694 0.2882 0.6634 0.1768 12633TIP3 H294474 10.274 5.745 12.650 0.4884 -0.3469 0.6796 12634TIP3 OH294475 11.308 10.689 12.290 -0.4436 -0.0816 0.3711 12634TIP3 H194476 11.322 10.606 12.245 -1.5829 -0.4716 0.7172 12634TIP3 H294477 11.306 10.754 12.219 0.6221 -0.2999 0.1139 12635TIP3 OH294478 4.567 5.149 3.313 -0.4840 0.0907 0.0840 12635TIP3 H194479 4.474 5.170 3.307 -0.8278 -0.4128 2.5878 12635TIP3 H294480 4.604 5.216 3.371 0.4154 -0.5653 0.2996 12636TIP3 OH294481 10.756 5.984 10.974 0.1626 0.6242 0.3713 12636TIP3 H194482 10.774 5.890 10.979 0.3734 0.7103 1.4756 12636TIP3 H294483 10.785 6.010 10.887 0.1784 -0.3184 0.0910 12637TIP3 OH294484 8.989 4.322 11.441 -0.1521 0.2645 0.5391 12637TIP3 H194485 9.052 4.377 11.394 -1.0692 -0.0422 -1.1351 12637TIP3 H294486 8.924 4.383 11.475 1.2276 0.6410 2.7196 12638TIP3 OH294487 11.492 9.563 10.253 0.3543 -0.1612 -0.1851 12638TIP3 H194488 11.408 9.523 10.231 0.2474 -0.1828 0.2657 12638TIP3 H294489 11.528 9.590 10.168 -0.6149 0.8706 -0.2869 12639TIP3 OH294490 10.366 10.026 8.695 0.2511 -0.4427 -0.4132 12639TIP3 H194491 10.343 9.997 8.607 1.3193 -1.1441 -0.4748 12639TIP3 H294492 10.368 10.122 8.689 -1.7247 -0.3737 -0.6049 12640TIP3 OH294493 8.605 4.184 12.527 0.2907 -0.0858 -0.4679 12640TIP3 H194494 8.601 4.171 12.432 -1.1131 -1.5050 -0.2527 12640TIP3 H294495 8.546 4.257 12.543 0.3021 -0.0340 -0.6557 12641TIP3 OH294496 0.245 8.139 13.114 0.5857 -0.4104 0.5721 12641TIP3 H194497 0.311 8.164 13.179 1.6120 2.0325 -1.2702 12641TIP3 H294498 0.202 8.220 13.090 -1.9791 -1.7159 0.4449 12642TIP3 OH294499 5.305 8.021 3.175 -0.3149 0.0557 0.0093 12642TIP3 H194500 5.302 8.058 3.087 0.4089 2.5044 0.9315 12642TIP3 H294501 5.213 8.014 3.200 -0.5617 -1.3520 -1.1623 12643TIP3 OH294502 3.144 9.149 12.203 -0.0283 0.0799 0.4523 12643TIP3 H194503 3.143 9.128 12.110 0.6491 1.6562 0.0478 12643TIP3 H294504 3.055 9.131 12.233 0.0569 -1.5672 -0.2043 12644TIP3 OH294505 2.489 11.015 10.653 0.0244 0.1807 -0.2515 12644TIP3 H194506 2.463 11.107 10.651 0.4233 0.3010 0.0113 12644TIP3 H294507 2.561 11.012 10.715 -1.2100 -0.6230 1.2324 12645TIP3 OH294508 9.169 8.186 0.892 -0.2727 0.3872 -0.0165 12645TIP3 H194509 9.080 8.203 0.861 -1.0167 -0.7247 1.3657 12645TIP3 H294510 9.180 8.092 0.881 0.5056 0.4228 0.3928 12646TIP3 OH294511 0.076 1.266 1.642 0.1537 0.7269 0.2781 12646TIP3 H194512 0.064 1.233 1.553 0.6738 0.4345 0.3135 12646TIP3 H294513 -0.009 1.253 1.684 0.4282 -0.9163 0.3890 12647TIP3 OH294514 1.573 7.191 11.343 0.4475 0.0137 0.4774 12647TIP3 H194515 1.539 7.237 11.419 2.1550 -0.1247 1.3733 12647TIP3 H294516 1.589 7.260 11.278 -0.4467 0.1985 0.4363 12648TIP3 OH294517 10.974 8.796 12.653 -0.0466 -0.0317 -0.8341 12648TIP3 H194518 10.977 8.837 12.739 1.8101 -0.0182 -0.8656 12648TIP3 H294519 11.046 8.836 12.605 -1.4523 0.4627 -2.6637 12649TIP3 OH294520 9.662 10.556 11.293 -0.1548 -0.4536 -0.1329 12649TIP3 H194521 9.620 10.641 11.278 0.9144 0.1135 -0.0640 12649TIP3 H294522 9.622 10.524 11.374 0.0404 0.4130 0.3311 12650TIP3 OH294523 1.736 9.750 10.735 -0.0174 0.5575 -0.2537 12650TIP3 H194524 1.816 9.715 10.695 1.2185 2.4073 0.4223 12650TIP3 H294525 1.762 9.836 10.768 -1.4929 0.0084 2.7012 12651TIP3 OH294526 9.450 10.926 2.451 0.1461 -0.2279 0.3612 12651TIP3 H194527 9.509 10.877 2.394 -1.1616 -0.3900 -0.9153 12651TIP3 H294528 9.412 10.994 2.395 -1.4938 -0.6517 0.8869 12652TIP3 OH294529 2.664 8.011 9.255 -0.3884 -0.2892 -0.0871 12652TIP3 H194530 2.673 7.919 9.230 1.5459 -0.5480 1.3512 12652TIP3 H294531 2.725 8.057 9.198 1.1636 -0.3842 1.4294 12653TIP3 OH294532 2.467 7.694 9.332 0.2532 -0.4080 0.0351 12653TIP3 H194533 2.464 7.688 9.428 -0.5856 0.2566 0.0582 12653TIP3 H294534 2.424 7.614 9.302 1.3260 -1.0623 0.1931 12654TIP3 OH294535 9.689 6.616 10.133 -0.1948 0.1466 0.2727 12654TIP3 H194536 9.694 6.520 10.134 2.7831 0.0954 -2.6804 12654TIP3 H294537 9.742 6.643 10.209 1.7234 -0.6426 -0.7214 12655TIP3 OH294538 8.436 3.672 12.238 -0.6001 -0.1578 -0.0309 12655TIP3 H194539 8.482 3.702 12.316 -0.3857 -1.8089 0.5150 12655TIP3 H294540 8.343 3.679 12.261 -0.6604 1.8163 -0.6205 12656TIP3 OH294541 8.893 6.435 11.207 -0.1349 -0.0389 1.0003 12656TIP3 H194542 8.943 6.399 11.133 -1.1896 -1.7807 1.0778 12656TIP3 H294543 8.946 6.508 11.238 -1.0233 2.7488 -3.2718 12657TIP3 OH294544 4.872 5.690 0.727 0.2842 -0.3722 -0.1814 12657TIP3 H194545 4.826 5.771 0.707 -1.9813 -1.5054 0.1350 12657TIP3 H294546 4.916 5.708 0.810 -1.7636 0.0058 0.8877 12658TIP3 OH294547 8.755 0.468 1.486 -0.4751 0.5683 0.3798 12658TIP3 H194548 8.768 0.521 1.407 0.3062 0.6003 0.5280 12658TIP3 H294549 8.760 0.530 1.558 2.1015 0.1223 0.6813 12659TIP3 OH294550 4.777 6.334 8.510 -0.0852 -0.2617 0.0357 12659TIP3 H194551 4.729 6.254 8.530 -3.3369 1.5770 0.1495 12659TIP3 H294552 4.818 6.317 8.425 -1.3650 -1.7854 -0.3160 12660TIP3 OH294553 5.739 9.936 3.457 -0.6699 -0.4736 -0.6010 12660TIP3 H194554 5.652 9.910 3.488 -0.6770 -1.2498 -1.2293 12660TIP3 H294555 5.754 9.882 3.379 1.2848 -1.9507 0.7112 12661TIP3 OH294556 3.138 4.744 1.313 0.3384 0.1675 0.1290 12661TIP3 H194557 3.140 4.797 1.233 -0.2353 0.2058 0.1355 12661TIP3 H294558 3.100 4.803 1.379 -1.0368 -0.4793 -0.0425 12662TIP3 OH294559 10.737 4.412 12.581 -0.1857 -0.3351 -0.3802 12662TIP3 H194560 10.813 4.443 12.532 -0.4049 -0.6820 -0.9555 12662TIP3 H294561 10.703 4.339 12.528 -1.1504 0.0725 -0.3433 12663TIP3 OH294562 7.100 2.880 9.088 0.1355 -0.2364 0.2950 12663TIP3 H194563 7.143 2.850 9.008 2.2886 -0.7665 1.5563 12663TIP3 H294564 7.056 2.962 9.063 -0.0576 -0.8731 -1.6105 12664TIP3 OH294565 3.056 10.979 11.964 -0.6252 -0.6787 0.3752 12664TIP3 H194566 3.150 10.959 11.965 -0.6605 -0.8313 0.8217 12664TIP3 H294567 3.052 11.073 11.983 -0.6295 -0.9734 1.9269 12665TIP3 OH294568 5.311 1.236 10.042 0.5390 -0.2700 -0.8047 12665TIP3 H194569 5.247 1.210 10.109 -1.8113 2.2963 -1.8373 12665TIP3 H294570 5.272 1.208 9.959 1.0046 0.7826 -1.4070 12666TIP3 OH294571 11.234 3.030 9.434 0.4097 -0.3336 0.2017 12666TIP3 H194572 11.294 3.014 9.360 -0.2339 0.6041 -0.5427 12666TIP3 H294573 11.289 3.019 9.512 0.9830 -1.9093 -0.3720 12667TIP3 OH294574 0.376 5.574 1.470 -0.3785 -0.1750 0.1613 12667TIP3 H194575 0.419 5.489 1.473 1.0089 0.4779 -0.2324 12667TIP3 H294576 0.366 5.593 1.377 0.4001 0.5859 0.2180 12668TIP3 OH294577 1.007 3.970 8.907 0.2337 0.2275 -0.4830 12668TIP3 H194578 1.073 3.965 8.838 -0.7527 -1.4045 -1.3897 12668TIP3 H294579 1.030 3.900 8.968 1.4262 2.0240 1.2192 12669TIP3 OH294580 4.030 5.299 10.539 0.7633 0.5632 -0.9076 12669TIP3 H194581 4.080 5.332 10.464 3.4087 -1.4349 -0.2154 12669TIP3 H294582 4.083 5.323 10.615 -1.2254 1.4616 0.2548 12670TIP3 OH294583 9.915 6.091 10.065 -0.3860 -0.4740 0.6790 12670TIP3 H194584 9.986 6.034 10.035 0.0468 0.2147 0.3498 12670TIP3 H294585 9.925 6.094 10.160 0.0729 -0.3290 0.6289 12671TIP3 OH294586 6.883 4.382 3.043 -0.2123 0.4250 -0.4887 12671TIP3 H194587 6.970 4.421 3.059 0.7300 -1.4700 -0.7065 12671TIP3 H294588 6.854 4.355 3.130 -0.3778 0.6490 -0.4748 12672TIP3 OH294589 11.211 5.692 13.064 0.3816 0.2634 0.5206 12672TIP3 H194590 11.228 5.732 13.150 2.5246 0.8164 -0.0828 12672TIP3 H294591 11.221 5.764 13.002 0.6627 -0.4804 -0.3127 12673TIP3 OH294592 7.289 8.382 9.339 0.0324 0.1503 -0.1084 12673TIP3 H194593 7.356 8.317 9.359 0.6070 -0.1743 -2.6808 12673TIP3 H294594 7.219 8.333 9.296 -0.3306 0.9466 -0.4590 12674TIP3 OH294595 6.686 5.851 9.578 -0.3100 -0.2345 -0.0400 12674TIP3 H194596 6.624 5.923 9.566 0.4389 0.4497 0.0623 12674TIP3 H294597 6.637 5.772 9.556 -1.0680 0.3348 -0.4231 12675TIP3 OH294598 3.197 7.963 5.124 -0.8204 -0.2011 0.2750 12675TIP3 H194599 3.175 7.991 5.035 0.1690 -0.8879 -0.2077 12675TIP3 H294600 3.125 7.906 5.150 -1.8005 1.0667 0.4586 12676TIP3 OH294601 9.753 9.883 11.473 -0.1234 -0.0330 -0.0155 12676TIP3 H194602 9.717 9.896 11.561 0.2303 -0.3912 0.1871 12676TIP3 H294603 9.680 9.849 11.422 -0.3838 0.3623 0.0901 12677TIP3 OH294604 4.324 0.484 10.755 0.0842 -0.2826 -0.8503 12677TIP3 H194605 4.363 0.460 10.838 0.6674 0.1239 -1.0022 12677TIP3 H294606 4.230 0.491 10.774 -0.2170 -3.0618 -0.8923 12678TIP3 OH294607 10.251 5.295 12.338 0.1564 -0.2905 0.4045 12678TIP3 H194608 10.321 5.346 12.299 -1.1416 1.4128 0.2048 12678TIP3 H294609 10.276 5.204 12.324 0.6535 0.2494 -2.7397 12679TIP3 OH294610 2.839 7.659 8.261 0.1184 0.6244 0.7099 12679TIP3 H194611 2.861 7.566 8.256 1.2378 0.8066 1.7489 12679TIP3 H294612 2.890 7.691 8.336 -0.2329 2.0748 0.3450 12680TIP3 OH294613 0.786 0.575 12.574 0.6281 0.6201 -0.1758 12680TIP3 H194614 0.810 0.667 12.583 -0.3461 1.0557 -1.5550 12680TIP3 H294615 0.711 0.564 12.633 0.7151 0.7343 -0.0455 12681TIP3 OH294616 4.974 1.817 8.761 0.0138 0.0493 -0.1396 12681TIP3 H194617 4.884 1.841 8.739 -0.7639 -1.5485 1.0399 12681TIP3 H294618 5.025 1.896 8.747 -1.6630 1.1267 -0.3773 12682TIP3 OH294619 10.686 3.747 13.095 -0.1150 -0.0219 0.2244 12682TIP3 H194620 10.636 3.735 13.176 -0.2043 -0.0177 0.1687 12682TIP3 H294621 10.743 3.822 13.113 0.6311 -0.6750 0.6675 12683TIP3 OH294622 1.777 11.033 0.061 0.7569 0.4767 0.5394 12683TIP3 H194623 1.765 11.125 0.083 -0.9893 -0.0897 2.3110 12683TIP3 H294624 1.715 11.017 -0.010 -0.5595 0.2358 1.6916 12684TIP3 OH294625 0.921 4.552 11.490 0.3411 0.0873 0.1650 12684TIP3 H194626 1.000 4.504 11.466 0.0281 0.1026 -0.9361 12684TIP3 H294627 0.906 4.612 11.417 -1.2380 -0.5946 -0.1005 12685TIP3 OH294628 7.657 6.254 10.869 -0.1513 -0.2138 0.0166 12685TIP3 H194629 7.727 6.296 10.919 -1.2636 1.1279 0.5049 12685TIP3 H294630 7.702 6.190 10.814 1.4720 0.7731 0.1363 12686TIP3 OH294631 8.228 8.226 4.726 0.4483 0.0033 -0.1417 12686TIP3 H194632 8.214 8.320 4.741 2.1950 0.3881 -0.7196 12686TIP3 H294633 8.194 8.184 4.805 -0.7204 1.0699 -0.0404 12687TIP3 OH294634 3.172 6.119 0.472 -0.5693 -0.4177 -0.9491 12687TIP3 H194635 3.234 6.172 0.422 -2.8009 1.1920 -2.2041 12687TIP3 H294636 3.128 6.065 0.407 -1.5687 -0.3652 -0.3345 12688TIP3 OH294637 3.133 6.863 12.715 0.1431 -0.2555 -0.0956 12688TIP3 H194638 3.203 6.802 12.691 -1.2885 -1.5811 -1.1118 12688TIP3 H294639 3.067 6.809 12.758 -1.7993 0.2150 -2.2463 12689TIP3 OH294640 7.058 6.741 10.880 0.1665 0.1234 -0.6239 12689TIP3 H194641 6.978 6.691 10.864 0.4609 -0.4993 -0.2210 12689TIP3 H294642 7.114 6.721 10.804 1.3499 -2.3901 0.7792 12690TIP3 OH294643 3.405 1.879 11.462 0.3178 0.5774 0.3382 12690TIP3 H194644 3.373 1.957 11.507 0.3725 0.8020 -0.0069 12690TIP3 H294645 3.345 1.869 11.388 -1.3440 -1.2337 1.8145 12691TIP3 OH294646 2.564 6.282 10.433 0.0106 0.5319 0.3119 12691TIP3 H194647 2.635 6.341 10.406 0.8991 -0.4015 0.5405 12691TIP3 H294648 2.584 6.199 10.390 0.2109 -0.3388 1.9938 12692TIP3 OH294649 0.927 6.938 2.534 -0.3069 -0.1692 0.7289 12692TIP3 H194650 0.866 6.896 2.473 1.0157 -0.3116 -0.5641 12692TIP3 H294651 0.874 7.001 2.582 -1.5261 -0.5175 -0.1173 12693TIP3 OH294652 5.827 4.439 10.505 -0.2415 0.0533 0.6018 12693TIP3 H194653 5.922 4.434 10.515 -0.2524 1.1250 1.3195 12693TIP3 H294654 5.794 4.450 10.594 -1.0380 -0.2192 0.3494 12694TIP3 OH294655 10.917 8.777 10.313 -0.0741 0.0153 0.1915 12694TIP3 H194656 10.929 8.685 10.289 2.9880 0.6187 -1.0940 12694TIP3 H294657 10.897 8.821 10.230 -1.2090 0.5625 0.7404 12695TIP3 OH294658 11.125 7.224 1.077 -0.2850 0.1287 -0.1126 12695TIP3 H194659 11.194 7.263 1.132 0.1973 0.2621 -0.7995 12695TIP3 H294660 11.067 7.297 1.056 2.5279 1.4651 -4.3695 12696TIP3 OH294661 3.680 3.760 0.758 -0.1319 0.0488 -0.1186 12696TIP3 H194662 3.660 3.676 0.718 0.3782 -0.6851 1.0961 12696TIP3 H294663 3.594 3.794 0.785 -0.2279 -0.8270 0.7568 12697TIP3 OH294664 1.491 6.067 9.817 0.1698 -0.5674 -0.3980 12697TIP3 H194665 1.575 6.105 9.794 -0.7532 0.8403 -1.6419 12697TIP3 H294666 1.475 6.097 9.907 1.8511 -2.5095 0.6071 12698TIP3 OH294667 11.251 3.431 12.290 -0.2310 0.4287 0.4676 12698TIP3 H194668 11.283 3.486 12.362 -0.0983 0.4479 0.3955 12698TIP3 H294669 11.166 3.400 12.319 -1.2366 2.2833 -0.3136 12699TIP3 OH294670 1.397 4.399 9.575 -0.5817 0.2407 -0.1598 12699TIP3 H194671 1.418 4.393 9.669 2.6278 0.6823 -0.7296 12699TIP3 H294672 1.423 4.314 9.539 -1.7526 0.0931 -0.7198 12700TIP3 OH294673 2.383 6.521 10.259 0.1900 0.1273 0.3332 12700TIP3 H194674 2.471 6.559 10.266 -0.0063 0.4725 0.9853 12700TIP3 H294675 2.370 6.507 10.165 0.8605 0.2626 0.2161 12701TIP3 OH294676 7.978 5.762 2.874 0.4303 0.3209 -0.0101 12701TIP3 H194677 7.931 5.682 2.851 -0.5163 0.7922 0.2527 12701TIP3 H294678 8.015 5.744 2.961 -0.8862 0.6161 0.6399 12702TIP3 OH294679 7.255 7.253 10.671 0.2599 0.4828 0.2234 12702TIP3 H194680 7.265 7.315 10.599 -0.9042 0.2285 -0.1901 12702TIP3 H294681 7.194 7.187 10.637 -1.2130 0.9539 1.8180 12703TIP3 OH294682 4.069 10.818 11.577 0.1605 -0.1306 0.2490 12703TIP3 H194683 3.997 10.756 11.587 0.3982 -0.1732 1.9157 12703TIP3 H294684 4.035 10.900 11.614 0.5837 0.1536 0.0136 12704TIP3 OH294685 5.383 5.645 10.290 0.3264 -0.3325 0.5664 12704TIP3 H194686 5.341 5.563 10.264 -0.1217 0.0683 0.0284 12704TIP3 H294687 5.452 5.658 10.225 -1.7374 1.4388 -1.3955 12705TIP3 OH294688 8.019 5.967 12.555 0.5958 -0.7394 0.1457 12705TIP3 H194689 8.011 6.062 12.553 -0.9926 -0.8490 0.4347 12705TIP3 H294690 8.051 5.948 12.644 -0.3607 -0.5479 0.5384 12706TIP3 OH294691 4.762 6.100 11.163 -0.1394 0.5615 0.1814 12706TIP3 H194692 4.840 6.156 11.159 0.2782 -0.0337 -0.0363 12706TIP3 H294693 4.700 6.140 11.102 0.6076 0.0876 -0.8923 12707TIP3 OH294694 9.114 3.982 4.113 0.2673 0.3820 0.0342 12707TIP3 H194695 9.132 4.052 4.174 -0.8204 1.3303 -0.6822 12707TIP3 H294696 9.200 3.948 4.088 0.7172 -0.7298 2.8181 12708TIP3 OH294697 8.641 10.743 9.147 -0.0887 0.2783 0.0579 12708TIP3 H194698 8.676 10.654 9.143 -0.0704 0.2927 -3.6161 12708TIP3 H294699 8.718 10.799 9.160 0.2144 -0.1269 0.0269 12709TIP3 OH294700 1.353 5.887 12.718 0.4700 0.3971 -0.6658 12709TIP3 H194701 1.414 5.814 12.725 0.9638 0.7548 -1.1313 12709TIP3 H294702 1.409 5.963 12.700 -0.2514 0.4178 -3.1005 12710TIP3 OH294703 4.047 6.705 11.393 0.0623 -0.5738 -0.7583 12710TIP3 H194704 4.063 6.638 11.327 -1.6321 -1.4776 -0.3194 12710TIP3 H294705 4.004 6.659 11.465 -0.7684 0.9050 -0.2494 12711TIP3 OH294706 0.158 9.587 0.957 -0.0408 -0.0014 -0.2571 12711TIP3 H194707 0.072 9.556 0.927 0.1392 0.3611 -1.1916 12711TIP3 H294708 0.168 9.672 0.915 0.5545 0.1936 0.2677 12712TIP3 OH294709 11.222 9.726 9.455 -0.7676 -0.1867 -0.6927 12712TIP3 H194710 11.155 9.766 9.399 -1.1562 1.9074 1.1178 12712TIP3 H294711 11.181 9.723 9.542 0.8314 -0.6451 0.0792 12713TIP3 OH294712 0.894 2.192 11.322 -0.0211 -0.3485 -0.6175 12713TIP3 H194713 0.843 2.196 11.242 -1.0445 -1.5903 -0.0765 12713TIP3 H294714 0.850 2.252 11.382 0.2101 -0.0938 -0.7016 12714TIP3 OH294715 9.748 8.789 10.275 -0.0453 -0.0224 0.1602 12714TIP3 H194716 9.838 8.821 10.276 0.1445 -0.5566 1.5141 12714TIP3 H294717 9.734 8.754 10.362 -1.9329 1.0423 0.3443 12715TIP3 OH294718 0.522 3.244 4.016 0.8878 0.5954 0.4054 12715TIP3 H194719 0.501 3.216 3.927 0.8085 0.2295 0.5383 12715TIP3 H294720 0.536 3.339 4.009 -0.5460 0.8194 0.2606 12716TIP3 OH294721 8.710 1.912 8.843 -0.1038 -0.3127 0.5569 12716TIP3 H194722 8.724 1.834 8.788 -1.2425 -1.2409 1.5338 12716TIP3 H294723 8.750 1.890 8.926 0.2863 0.4923 0.5910 12717TIP3 OH294724 1.481 5.491 1.037 0.0927 -0.0185 0.4861 12717TIP3 H194725 1.555 5.501 0.977 -1.0257 -0.3601 -1.0242 12717TIP3 H294726 1.419 5.558 1.009 0.1755 0.8515 2.3118 12718TIP3 OH294727 5.863 10.196 0.472 0.0509 0.4395 0.1596 12718TIP3 H194728 5.778 10.159 0.496 0.3109 -1.3177 -1.3758 12718TIP3 H294729 5.842 10.283 0.437 -1.0204 0.3327 0.5031 12719TIP3 OH294730 9.693 5.062 0.843 0.4248 0.0616 -0.2968 12719TIP3 H194731 9.710 5.072 0.936 -0.9758 0.9125 -0.1047 12719TIP3 H294732 9.654 4.975 0.835 2.5038 -0.9181 -0.4262 12720TIP3 OH294733 2.532 3.251 4.631 0.5775 0.2977 0.0086 12720TIP3 H194734 2.467 3.230 4.698 0.8026 -1.5080 -0.2901 12720TIP3 H294735 2.606 3.288 4.680 -0.4527 1.9301 0.3936 12721TIP3 OH294736 0.956 4.411 3.224 0.2242 -0.1749 -0.0038 12721TIP3 H194737 0.861 4.421 3.216 0.2883 -0.4916 -1.4398 12721TIP3 H294738 0.992 4.495 3.196 0.3725 -0.0454 0.5632 12722TIP3 OH294739 4.771 0.460 10.395 0.0219 0.4656 0.1848 12722TIP3 H194740 4.711 0.405 10.344 -1.1070 1.6748 0.1598 12722TIP3 H294741 4.725 0.544 10.403 1.7020 1.4199 0.2143 12723TIP3 OH294742 5.008 7.432 11.409 0.1280 0.3489 0.1623 12723TIP3 H194743 4.946 7.431 11.482 -0.2232 0.8910 -0.1177 12723TIP3 H294744 4.981 7.358 11.354 -0.5230 0.8129 -0.1558 12724TIP3 OH294745 10.916 0.585 8.668 -0.2135 0.3784 0.2411 12724TIP3 H194746 10.980 0.654 8.649 -0.5996 1.0724 1.3460 12724TIP3 H294747 10.968 0.505 8.672 0.1951 0.5336 -1.3856 12725TIP3 OH294748 11.130 8.824 0.372 -0.4584 -0.1603 0.1053 12725TIP3 H194749 11.155 8.917 0.367 2.3309 -0.8849 -0.9012 12725TIP3 H294750 11.198 8.783 0.426 -2.1260 -1.5439 1.2868 12726TIP3 OH294751 4.304 5.238 0.339 -0.0667 -0.5945 -0.2145 12726TIP3 H194752 4.302 5.325 0.378 0.9457 -0.2675 -0.8547 12726TIP3 H294753 4.381 5.239 0.282 -0.3711 -1.7205 -0.6701 12727TIP3 OH294754 9.171 6.747 10.283 -0.3360 -0.2560 0.4440 12727TIP3 H194755 9.190 6.840 10.274 -0.8142 -0.0985 1.0462 12727TIP3 H294756 9.076 6.742 10.290 -0.2338 -0.6458 1.9416 12728TIP3 OH294757 4.805 6.035 1.261 0.1603 -0.8901 0.2963 12728TIP3 H194758 4.731 5.990 1.220 -0.9070 0.9823 0.0746 12728TIP3 H294759 4.851 6.076 1.188 -0.8002 1.0873 0.7398 12729TIP3 OH294760 3.006 2.505 11.723 -0.3033 -0.2434 -0.3343 12729TIP3 H194761 3.034 2.592 11.753 1.4705 -0.5906 -0.8862 12729TIP3 H294762 2.925 2.522 11.676 -0.9356 0.8629 1.0615 12730TIP3 OH294763 0.377 5.565 0.728 0.6063 -0.2163 -0.4380 12730TIP3 H194764 0.328 5.541 0.807 2.0955 -0.2192 0.5274 12730TIP3 H294765 0.367 5.660 0.722 -2.1658 -0.5194 -2.1225 12731TIP3 OH294766 9.390 5.421 11.346 -0.4553 -0.0574 0.2565 12731TIP3 H194767 9.417 5.415 11.254 1.4968 2.4162 0.5613 12731TIP3 H294768 9.363 5.332 11.369 -2.5518 -0.4677 -3.0944 12732TIP3 OH294769 10.729 0.997 3.736 0.1882 0.1459 0.1729 12732TIP3 H194770 10.719 0.902 3.733 -0.6483 0.2311 0.0687 12732TIP3 H294771 10.810 1.011 3.785 1.2022 -0.6546 -1.2056 12733TIP3 OH294772 4.399 6.902 9.261 0.1134 0.0223 -0.2417 12733TIP3 H194773 4.428 6.944 9.342 -0.5736 0.1595 -0.0630 12733TIP3 H294774 4.314 6.942 9.243 0.0093 -0.4168 -0.7299 12734TIP3 OH294775 2.829 8.050 10.273 -0.3733 0.4656 -0.0378 12734TIP3 H194776 2.805 8.136 10.308 1.0978 1.3590 -1.1298 12734TIP3 H294777 2.830 7.992 10.350 -0.0449 1.7131 0.9251 12735TIP3 OH294778 3.177 3.263 1.681 0.4194 0.4304 0.1056 12735TIP3 H194779 3.196 3.355 1.661 -1.6786 0.7047 -0.7817 12735TIP3 H294780 3.109 3.267 1.749 1.0151 -0.4986 0.7819 12736TIP3 OH294781 9.106 9.010 11.971 -0.2302 -0.3883 0.0124 12736TIP3 H194782 9.102 8.956 12.050 0.5727 -0.5673 -0.0654 12736TIP3 H294783 9.022 8.994 11.927 -1.2107 0.6564 1.4257 12737TIP3 OH294784 9.958 3.729 11.960 -0.5849 0.2491 -0.1969 12737TIP3 H194785 10.002 3.774 11.889 -1.9966 1.2728 -0.4680 12737TIP3 H294786 9.977 3.781 12.038 0.2002 -0.3530 0.0216 12738TIP3 OH294787 7.331 8.473 11.258 0.0860 0.8161 0.3901 12738TIP3 H194788 7.358 8.507 11.173 -0.7473 -0.2753 -0.3411 12738TIP3 H294789 7.413 8.456 11.305 0.5634 1.0063 -0.3715 12739TIP3 OH294790 1.797 4.871 12.104 -0.6224 0.2727 0.2474 12739TIP3 H194791 1.790 4.792 12.050 -1.2360 -0.1660 0.9478 12739TIP3 H294792 1.772 4.943 12.045 -0.5639 -0.1073 -0.2473 12740TIP3 OH294793 10.704 10.324 11.172 0.2279 -0.8063 0.0297 12740TIP3 H194794 10.663 10.304 11.088 -1.5011 -0.1821 0.6915 12740TIP3 H294795 10.795 10.344 11.150 0.0246 -1.4986 -1.5750 12741TIP3 OH294796 7.235 4.957 12.035 0.2994 -0.7366 -0.0748 12741TIP3 H194797 7.262 4.904 12.111 1.0495 1.6185 1.3980 12741TIP3 H294798 7.156 4.913 12.003 0.8778 -2.7367 1.0482 12742TIP3 OH294799 0.425 5.291 1.513 -0.5127 0.1412 -0.2508 12742TIP3 H194800 0.350 5.238 1.488 1.0497 -0.8681 -3.4028 12742TIP3 H294801 0.483 5.288 1.436 0.6124 4.7867 0.0831 12743TIP3 OH294802 8.480 5.547 0.954 0.3057 -0.3923 0.4338 12743TIP3 H194803 8.463 5.453 0.951 -3.8440 0.0390 3.1172 12743TIP3 H294804 8.530 5.560 1.034 2.4686 -0.3394 -0.8389 12744TIP3 OH294805 9.728 2.842 0.434 0.3576 -0.0059 0.5420 12744TIP3 H194806 9.808 2.793 0.451 -0.6174 -1.1139 2.1654 12744TIP3 H294807 9.665 2.775 0.406 -0.3734 0.6497 0.6038 12745TIP3 OH294808 10.258 4.486 9.580 0.8126 -0.3236 0.0457 12745TIP3 H194809 10.322 4.456 9.644 -0.6914 0.7518 2.1362 12745TIP3 H294810 10.173 4.464 9.617 -0.1341 0.4621 -1.5117 12746TIP3 OH294811 5.220 1.972 4.567 0.3365 -1.1163 0.1128 12746TIP3 H194812 5.295 1.976 4.626 0.5278 -0.3131 -0.1731 12746TIP3 H294813 5.144 1.979 4.625 0.5257 -0.1841 0.2647 12747TIP3 OH294814 5.725 11.599 10.321 0.4565 -0.5178 -0.0339 12747TIP3 H194815 5.782 11.539 10.271 -1.4669 -1.1362 -1.6152 12747TIP3 H294816 5.781 11.630 10.392 1.9782 -3.0909 0.0417 12748TIP3 OH294817 0.953 6.270 0.458 -0.5559 -0.0791 -0.3004 12748TIP3 H194818 1.044 6.293 0.480 -0.4605 -0.4723 -0.2750 12748TIP3 H294819 0.946 6.286 0.364 -0.8720 1.3083 -0.0536 12749TIP3 OH294820 1.270 8.168 9.962 0.1494 0.3381 0.2860 12749TIP3 H194821 1.337 8.166 10.031 -0.3331 -1.6863 0.7489 12749TIP3 H294822 1.314 8.208 9.887 0.8064 2.2241 1.6064 12750TIP3 OH294823 4.571 3.883 0.840 -0.1330 -0.1784 0.0092 12750TIP3 H194824 4.509 3.810 0.837 1.5022 -1.6118 -1.2921 12750TIP3 H294825 4.580 3.910 0.748 2.6004 -1.3440 -0.1431 12751TIP3 OH294826 0.075 4.034 10.315 -0.2656 -0.2135 0.5191 12751TIP3 H194827 0.133 3.958 10.318 0.3062 0.2364 2.6882 12751TIP3 H294828 0.040 4.035 10.226 0.6499 -2.2967 0.0940 12752TIP3 OH294829 9.396 6.024 11.988 -0.1044 -0.0864 -0.7556 12752TIP3 H194830 9.417 6.083 11.916 1.3745 -1.1580 -1.2683 12752TIP3 H294831 9.456 5.950 11.976 0.7975 0.0657 2.0383 12753TIP3 OH294832 6.473 0.917 3.942 -0.0022 0.2432 0.0215 12753TIP3 H194833 6.468 0.827 3.972 1.4366 0.4620 1.0675 12753TIP3 H294834 6.436 0.916 3.854 0.5133 -1.4695 -0.2041 12754TIP3 OH294835 2.036 4.655 12.331 -0.0224 -0.3457 0.3017 12754TIP3 H194836 2.105 4.589 12.340 1.4713 1.0251 -0.5962 12754TIP3 H294837 1.964 4.609 12.289 0.8265 -1.5081 0.0729 12755TIP3 OH294838 4.486 4.585 13.172 0.1117 0.1639 -0.5436 12755TIP3 H194839 4.470 4.607 13.080 -1.4331 -1.4461 -0.7084 12755TIP3 H294840 4.402 4.601 13.215 0.3189 -0.7810 0.2292 12756TIP3 OH294841 5.393 7.849 12.597 -0.5739 0.0920 -0.1236 12756TIP3 H194842 5.381 7.943 12.609 -1.4603 0.2319 -1.8495 12756TIP3 H294843 5.309 7.810 12.621 -0.4728 -0.1780 -0.1953 12757TIP3 OH294844 2.908 7.708 2.813 0.1066 0.5429 -0.0168 12757TIP3 H194845 2.855 7.636 2.849 0.8752 0.3868 0.8388 12757TIP3 H294846 2.927 7.763 2.889 -1.3103 2.2359 -0.8170 12758TIP3 OH294847 2.273 3.022 10.952 0.8160 0.5079 0.0413 12758TIP3 H194848 2.347 3.084 10.950 1.5615 -0.2172 2.0601 12758TIP3 H294849 2.239 3.030 11.041 0.3192 -1.2768 0.0404 12759TIP3 OH294850 9.380 3.632 9.905 -0.1865 0.0432 -0.0872 12759TIP3 H194851 9.367 3.721 9.872 -0.0323 -0.0910 -0.5195 12759TIP3 H294852 9.317 3.624 9.977 0.8330 1.0109 0.9467 12760TIP3 OH294853 3.115 8.249 9.546 -1.1852 -0.2020 0.4167 12760TIP3 H194854 3.107 8.271 9.639 -0.4773 1.6067 0.0969 12760TIP3 H294855 3.035 8.284 9.506 -2.3687 -2.5463 0.5369 12761TIP3 OH294856 3.904 5.530 9.268 -0.0896 0.5065 -0.5076 12761TIP3 H194857 3.885 5.469 9.197 1.2993 -0.1540 -0.3420 12761TIP3 H294858 3.994 5.557 9.253 0.8158 -0.8961 1.8695 12762TIP3 OH294859 7.426 3.413 2.422 -0.1182 0.2311 0.5280 12762TIP3 H194860 7.347 3.385 2.376 -0.6260 0.9145 0.9727 12762TIP3 H294861 7.474 3.466 2.358 -0.8574 1.2410 0.7907 12763TIP3 OH294862 4.866 7.743 12.047 -0.3553 -0.1467 -0.1979 12763TIP3 H194863 4.859 7.788 11.963 0.1444 -0.3500 -0.3551 12763TIP3 H294864 4.791 7.683 12.049 -1.6065 1.3855 0.4521 12764TIP3 OH294865 0.791 10.251 9.065 0.1718 -0.0984 0.4954 12764TIP3 H194866 0.789 10.346 9.054 0.3840 -0.0831 0.5692 12764TIP3 H294867 0.771 10.238 9.158 0.3784 -0.1094 0.5407 12765TIP3 OH294868 10.821 4.636 10.012 0.3804 0.1398 -0.4990 12765TIP3 H194869 10.906 4.630 9.968 0.2198 -1.9950 -0.6158 12765TIP3 H294870 10.790 4.546 10.017 -0.5271 0.5077 2.2620 12766TIP3 OH294871 11.506 6.750 11.104 0.0043 0.0042 -0.0113 12766TIP3 H194872 11.414 6.730 11.085 -0.1549 -0.1213 0.8690 12766TIP3 H294873 11.505 6.790 11.190 0.7660 0.1551 -0.0629 12767TIP3 OH294874 7.744 7.298 10.863 -0.3908 0.1392 0.0186 12767TIP3 H194875 7.830 7.292 10.821 -0.1349 1.1520 0.3818 12767TIP3 H294876 7.694 7.225 10.825 0.6902 -0.6055 -0.0209 12768TIP3 OH294877 11.445 8.856 8.709 -0.3246 -0.0765 -0.2435 12768TIP3 H194878 11.492 8.939 8.719 0.9047 -0.8975 1.2758 12768TIP3 H294879 11.362 8.869 8.754 -0.3631 0.4860 -0.4710 12769TIP3 OH294880 11.501 7.399 10.124 0.1366 0.1065 -0.1505 12769TIP3 H194881 11.469 7.412 10.035 0.2632 -1.5868 -0.4688 12769TIP3 H294882 11.574 7.461 10.133 -0.9765 1.5524 -0.5859 12770TIP3 OH294883 4.390 2.192 10.950 0.2467 -0.4337 -0.1631 12770TIP3 H194884 4.362 2.165 11.037 2.4737 0.4047 0.9000 12770TIP3 H294885 4.456 2.127 10.925 -0.6564 -0.9012 -1.4377 12771TIP3 OH294886 8.011 11.534 0.760 0.4998 0.1375 -0.2277 12771TIP3 H194887 7.985 11.456 0.712 0.9802 -2.3376 3.1259 12771TIP3 H294888 8.099 11.555 0.729 0.2598 -0.4966 -1.3560 12772TIP3 OH294889 11.479 7.384 12.266 0.2525 -0.1028 0.3883 12772TIP3 H194890 11.545 7.415 12.204 0.7573 0.0699 0.9945 12772TIP3 H294891 11.505 7.423 12.350 -0.6376 -0.0139 0.6353 12773TIP3 OH294892 3.677 2.348 11.702 0.1913 0.1526 -0.8964 12773TIP3 H194893 3.653 2.416 11.765 -2.7186 0.7022 -2.4582 12773TIP3 H294894 3.664 2.266 11.750 -1.8844 0.5660 -0.6812 12774TIP3 OH294895 7.835 5.226 12.707 -0.4868 -0.2634 0.1462 12774TIP3 H194896 7.912 5.172 12.725 -0.2537 -0.3486 -1.0257 12774TIP3 H294897 7.775 5.207 12.779 -0.6221 -2.4626 -0.4784 12775TIP3 OH294898 9.501 3.492 12.198 0.4692 0.0365 -0.1764 12775TIP3 H194899 9.591 3.525 12.191 0.1315 0.8188 -1.0313 12775TIP3 H294900 9.511 3.397 12.203 1.3139 0.0375 -1.3246 12776TIP3 OH294901 0.339 8.811 11.012 -0.1092 -0.3013 -1.5733 12776TIP3 H194902 0.389 8.885 10.978 -1.0107 0.9636 -0.2364 12776TIP3 H294903 0.397 8.769 11.075 -0.0231 -0.0007 -1.4517 12777TIP3 OH294904 4.169 8.118 9.953 -0.0096 0.1325 0.0408 12777TIP3 H194905 4.086 8.080 9.925 -0.3175 1.4433 -0.9221 12777TIP3 H294906 4.234 8.049 9.938 -0.3037 0.3808 -3.0679 12778TIP3 OH294907 6.640 6.181 9.765 0.1159 -0.1624 -0.2728 12778TIP3 H194908 6.671 6.108 9.819 0.9446 -0.4828 -1.1576 12778TIP3 H294909 6.620 6.250 9.828 -0.3961 -1.0430 0.5592 12779TIP3 OH294910 0.150 6.288 10.509 0.0031 0.1583 -0.2534 12779TIP3 H194911 0.203 6.222 10.466 -1.0862 -0.9540 0.0399 12779TIP3 H294912 0.061 6.253 10.506 -0.5726 1.5180 0.1018 12780TIP3 OH294913 0.615 1.305 10.139 0.3756 -0.5045 -0.3437 12780TIP3 H194914 0.642 1.396 10.136 1.8328 -0.8878 0.2651 12780TIP3 H294915 0.681 1.262 10.194 -0.2612 -1.9249 -0.6433 12781TIP3 OH294916 7.282 10.316 13.140 -0.1769 0.1758 0.7577 12781TIP3 H194917 7.369 10.306 13.102 -1.7432 -1.6112 -2.9775 12781TIP3 H294918 7.246 10.394 13.098 -1.0522 -0.2689 0.6538 12782TIP3 OH294919 7.662 10.203 9.012 0.6051 0.3160 -0.4419 12782TIP3 H194920 7.612 10.175 8.936 -0.6745 0.4403 0.3283 12782TIP3 H294921 7.687 10.121 9.056 0.0223 0.2789 -0.1741 12783TIP3 OH294922 4.179 6.964 12.263 0.0354 -0.1699 0.3571 12783TIP3 H194923 4.163 7.034 12.326 -0.9856 -0.9915 1.0364 12783TIP3 H294924 4.269 6.935 12.282 0.3292 0.6763 0.3173 12784TIP3 OH294925 8.010 0.349 12.460 -0.3031 -0.4091 0.0243 12784TIP3 H194926 7.961 0.357 12.378 -0.4690 0.6927 0.2033 12784TIP3 H294927 8.006 0.256 12.483 -0.9741 -0.5844 -0.7777 12785TIP3 OH294928 0.564 4.197 13.015 0.6308 0.0517 0.3307 12785TIP3 H194929 0.504 4.181 12.942 0.4277 -1.8947 0.8641 12785TIP3 H294930 0.645 4.153 12.989 1.4054 1.5167 0.2033 12786TIP3 OH294931 1.050 2.210 9.380 -0.1823 0.1564 -0.1551 12786TIP3 H194932 1.010 2.281 9.430 -2.3910 -0.5082 -0.8388 12786TIP3 H294933 1.104 2.254 9.314 2.8458 1.0475 2.6888 12787TIP3 OH294934 3.172 9.977 8.526 0.4118 0.2838 -0.2308 12787TIP3 H194935 3.087 9.940 8.550 0.8662 0.2318 1.4580 12787TIP3 H294936 3.235 9.918 8.566 1.2561 0.4790 -1.2314 12788TIP3 OH294937 7.762 5.854 9.355 0.3978 -0.6742 -0.0642 12788TIP3 H194938 7.825 5.874 9.286 -0.2971 0.2581 -0.4597 12788TIP3 H294939 7.800 5.894 9.434 0.7178 -0.8836 -0.1099 12789TIP3 OH294940 3.315 6.626 11.130 0.1150 0.1157 0.0583 12789TIP3 H194941 3.315 6.665 11.043 -1.1071 1.1315 0.4805 12789TIP3 H294942 3.393 6.663 11.173 0.5086 -0.0997 -0.4636 12790TIP3 OH294943 4.304 4.896 0.355 -0.3195 -0.0768 -0.1143 12790TIP3 H194944 4.260 4.819 0.319 -0.0724 -0.4158 0.2972 12790TIP3 H294945 4.238 4.965 0.351 -0.8814 -0.5666 0.4505 12791TIP3 OH294946 6.351 11.614 12.481 0.3527 -0.1606 -0.1459 12791TIP3 H194947 6.339 11.526 12.516 -0.9559 0.2885 0.6137 12791TIP3 H294948 6.289 11.620 12.408 0.2595 0.2052 -0.0412 12792TIP3 OH294949 7.788 10.025 10.916 0.3830 -0.2570 0.3186 12792TIP3 H194950 7.718 10.018 10.850 0.6600 -0.8086 0.0762 12792TIP3 H294951 7.812 10.118 10.915 -1.3593 0.2616 1.4779 12793TIP3 OH294952 3.525 9.198 9.035 -0.3446 -0.1900 -0.1732 12793TIP3 H194953 3.554 9.115 9.071 0.1040 -0.2453 -0.6345 12793TIP3 H294954 3.444 9.178 8.989 -1.6635 0.1334 1.8895 12794TIP3 OH294955 10.769 6.447 9.069 0.6346 0.8333 -0.7027 12794TIP3 H194956 10.851 6.460 9.021 0.9674 0.7371 -0.1715 12794TIP3 H294957 10.731 6.534 9.078 2.1145 1.3464 1.5504 12795TIP3 OH294958 8.415 3.648 9.531 0.3530 0.0366 0.0854 12795TIP3 H194959 8.462 3.675 9.611 1.8018 -3.4786 0.5791 12795TIP3 H294960 8.325 3.637 9.559 0.2871 1.4770 0.5217 12796TIP3 OH294961 6.875 0.970 1.633 -0.2651 -0.3349 -0.3299 12796TIP3 H194962 6.858 0.969 1.538 -2.9133 0.9508 0.0249 12796TIP3 H294963 6.853 0.882 1.662 0.9516 -0.8608 -0.9292 12797TIP3 OH294964 6.631 4.446 8.885 -0.0876 0.1735 0.0003 12797TIP3 H194965 6.632 4.542 8.883 0.3184 0.1754 0.0601 12797TIP3 H294966 6.669 4.420 8.802 0.5800 0.0768 0.3277 12798TIP3 OH294967 0.340 3.165 12.470 -0.0972 0.3974 -0.0751 12798TIP3 H194968 0.340 3.154 12.375 0.4693 0.5050 -0.0891 12798TIP3 H294969 0.251 3.141 12.497 0.4819 -2.2614 -0.3285 12799TIP3 OH294970 10.204 11.235 9.884 0.6277 0.1905 -0.1970 12799TIP3 H194971 10.225 11.160 9.829 -1.3636 -1.7433 1.4740 12799TIP3 H294972 10.135 11.282 9.837 -0.7338 -1.1833 0.3509 12800TIP3 OH294973 6.792 7.348 10.155 -1.1526 -0.9198 0.1908 12800TIP3 H194974 6.747 7.376 10.075 0.0648 0.9030 0.1079 12800TIP3 H294975 6.884 7.365 10.139 -0.8556 -0.6941 1.9215 12801TIP3 OH294976 0.551 0.490 10.723 0.4699 -0.7054 0.1460 12801TIP3 H194977 0.646 0.505 10.725 0.4813 -0.8792 1.1766 12801TIP3 H294978 0.514 0.574 10.695 0.8752 -0.3627 0.6224 12802TIP3 OH294979 0.927 2.263 10.365 -0.3546 -0.1284 -0.8533 12802TIP3 H194980 0.847 2.286 10.317 0.0521 1.9401 -0.6087 12802TIP3 H294981 0.895 2.238 10.452 -0.8201 -0.5184 -1.1282 12803TIP3 OH294982 7.267 9.920 10.487 0.4128 -0.0582 -0.0618 12803TIP3 H194983 7.234 9.899 10.574 -0.6045 -1.8942 -0.8545 12803TIP3 H294984 7.359 9.942 10.501 0.2677 -0.3401 1.4649 12804TIP3 OH294985 4.759 9.752 3.511 0.0823 -0.1769 -1.0155 12804TIP3 H194986 4.805 9.673 3.482 -3.1295 -1.8262 -2.1832 12804TIP3 H294987 4.769 9.752 3.606 -0.1588 -2.2869 -0.9368 12805TIP3 OH294988 7.727 7.986 13.188 0.0501 0.4418 -0.0160 12805TIP3 H194989 7.741 7.946 13.274 1.7433 1.9793 0.4910 12805TIP3 H294990 7.776 7.930 13.127 -1.5246 -0.9098 -0.0976 12806TIP3 OH294991 7.423 8.737 0.331 0.0539 -0.1522 -0.2975 12806TIP3 H194992 7.367 8.670 0.292 0.2377 -0.9981 0.8425 12806TIP3 H294993 7.495 8.688 0.370 0.1550 0.7115 0.6335 12807TIP3 OH294994 2.098 3.425 10.541 0.0389 0.1231 -0.1907 12807TIP3 H194995 2.134 3.339 10.518 0.8397 0.0594 1.1646 12807TIP3 H294996 2.164 3.464 10.599 -1.0248 0.9963 0.4821 12808TIP3 OH294997 0.295 3.922 13.253 0.1724 -0.4856 -0.0451 12808TIP3 H194998 0.279 3.830 13.232 0.8192 -0.1775 -2.2254 12808TIP3 H294999 0.390 3.929 13.258 0.2228 0.3164 -1.4999 12809TIP3 OH295000 3.809 1.740 12.283 0.0594 0.0496 0.2792 12809TIP3 H195001 3.754 1.738 12.361 -0.8231 1.6944 -0.2458 12809TIP3 H295002 3.848 1.827 12.283 1.3690 -0.5061 -0.2602 12810TIP3 OH295003 4.803 8.937 11.107 -0.1177 0.2227 -0.0151 12810TIP3 H195004 4.792 8.887 11.188 -2.4929 -1.2421 -1.1291 12810TIP3 H295005 4.756 9.019 11.123 -0.4108 0.0221 0.1567 12811TIP3 OH295006 0.838 7.107 8.491 -0.5492 -0.2557 0.5268 12811TIP3 H195007 0.830 7.195 8.527 -0.8973 0.4107 -1.0602 12811TIP3 H295008 0.916 7.112 8.435 -1.3184 -0.5245 -0.6167 12812TIP3 OH295009 2.441 1.261 13.424 0.5285 -0.0572 0.5006 12812TIP3 H195010 2.536 1.259 13.427 0.5293 -1.6957 0.1133 12812TIP3 H295011 2.414 1.266 13.516 0.9707 0.2094 0.6182 12813TIP3 OH295012 9.697 3.524 2.393 -0.4659 -0.4781 0.1293 12813TIP3 H195013 9.679 3.517 2.487 0.7643 -1.6392 0.2961 12813TIP3 H295014 9.671 3.440 2.357 -1.9808 0.3344 -0.8013 12814TIP3 OH295015 9.013 8.390 13.094 -0.1990 0.4023 0.1788 12814TIP3 H195016 8.954 8.316 13.080 0.5626 -0.2370 0.3100 12814TIP3 H295017 9.015 8.400 13.189 -0.5387 0.7976 0.1489 12815TIP3 OH295018 0.579 6.271 3.299 0.4343 0.0773 0.3962 12815TIP3 H195019 0.636 6.194 3.311 0.2416 0.0263 1.0567 12815TIP3 H295020 0.540 6.284 3.385 0.0205 0.5707 0.1339 12816TIP3 OH295021 5.310 10.960 13.489 -0.2718 0.3288 -0.3149 12816TIP3 H195022 5.218 10.949 13.467 -0.5309 -0.3305 0.9820 12816TIP3 H295023 5.325 11.054 13.482 -0.8773 0.3729 -1.1204 12817TIP3 OH295024 2.143 5.028 12.487 -0.3780 0.0721 0.3121 12817TIP3 H195025 2.089 4.999 12.413 -0.7413 -0.0047 0.6013 12817TIP3 H295026 2.172 5.116 12.462 0.1368 -0.2488 -0.2530 12818TIP3 OH295027 7.311 4.694 11.454 -0.1150 -0.2583 -0.5050 12818TIP3 H195028 7.366 4.617 11.437 0.7509 0.0229 0.8560 12818TIP3 H295029 7.235 4.682 11.398 -0.6970 -2.8548 0.6810 12819TIP3 OH295030 9.323 9.222 10.259 0.7560 -0.1111 0.5836 12819TIP3 H195031 9.324 9.297 10.200 -1.5671 -1.0327 -0.8117 12819TIP3 H295032 9.280 9.254 10.338 -1.5193 -0.2000 -0.5260 12820TIP3 OH295033 4.661 5.413 1.395 -0.0726 -0.3552 -0.3018 12820TIP3 H195034 4.690 5.504 1.400 1.0685 -0.6508 -1.2301 12820TIP3 H295035 4.680 5.377 1.482 -0.0569 0.1431 -0.0953 12821TIP3 OH295036 2.273 2.616 3.730 -0.1070 0.8535 0.5070 12821TIP3 H195037 2.356 2.598 3.686 0.3430 0.9527 1.2974 12821TIP3 H295038 2.213 2.637 3.659 0.1906 -0.5294 -0.1926 12822TIP3 OH295039 8.602 11.565 2.594 -0.0156 0.2177 -0.4566 12822TIP3 H195040 8.582 11.655 2.619 1.4232 1.0474 -2.1069 12822TIP3 H295041 8.619 11.521 2.678 -0.7409 1.4568 0.3834 12823TIP3 OH295042 7.248 8.670 9.881 0.1654 0.5341 0.1816 12823TIP3 H195043 7.295 8.711 9.809 1.5669 -0.7168 0.3391 12823TIP3 H295044 7.278 8.717 9.959 2.1218 -0.9770 0.4152 12824TIP3 OH295045 4.835 11.282 12.192 -0.6260 0.1715 0.0232 12824TIP3 H195046 4.858 11.345 12.260 -0.2093 0.5083 -0.4180 12824TIP3 H295047 4.866 11.198 12.225 -0.6717 0.2883 0.3684 12825TIP3 OH295048 7.100 3.350 9.137 0.3399 0.0356 0.0996 12825TIP3 H195049 7.037 3.306 9.195 0.0794 -0.1678 -0.3292 12825TIP3 H295050 7.149 3.279 9.096 1.1589 0.2059 0.7561 12826TIP3 OH295051 2.071 7.917 0.540 -0.3254 -0.6886 0.3056 12826TIP3 H195052 2.149 7.905 0.485 0.0242 3.6841 -0.5085 12826TIP3 H295053 2.106 7.928 0.628 0.0417 1.0237 -0.0219 12827TIP3 OH295054 10.427 0.837 10.028 -0.4183 -0.2188 -0.0013 12827TIP3 H195055 10.449 0.809 10.117 1.9377 -0.3687 -0.5618 12827TIP3 H295056 10.341 0.798 10.012 -0.1632 -1.6045 1.6042 12828TIP3 OH295057 6.913 0.079 10.948 -0.2115 0.1570 -0.1856 12828TIP3 H195058 6.833 0.059 10.899 -1.3639 1.7507 0.9490 12828TIP3 H295059 6.924 0.174 10.938 -0.3624 0.5111 2.3712 12829TIP3 OH295060 10.291 1.927 11.473 0.0821 -0.1153 -0.9695 12829TIP3 H195061 10.224 1.911 11.540 -0.5062 1.8526 -1.0267 12829TIP3 H295062 10.349 1.851 11.479 -1.3651 -1.2212 0.0296 12830TIP3 OH295063 6.010 10.538 9.586 0.2482 -0.5656 0.4282 12830TIP3 H195064 5.966 10.527 9.671 -0.1683 -1.6591 0.0877 12830TIP3 H295065 6.073 10.467 9.582 0.8632 -0.0197 0.1628 12831TIP3 OH295066 10.493 5.556 12.343 -0.0850 0.0602 -0.3729 12831TIP3 H195067 10.488 5.578 12.250 -1.2201 1.0415 -0.1069 12831TIP3 H295068 10.451 5.630 12.387 0.0388 -0.5990 0.8908 12832TIP3 OH295069 11.220 10.379 11.039 0.2929 0.2790 0.3098 12832TIP3 H195070 11.294 10.396 10.981 -1.7842 1.7121 -2.1530 12832TIP3 H295071 11.171 10.309 10.996 -1.2690 1.3144 0.3062 12833TIP3 OH295072 2.994 4.264 0.664 0.2925 0.4282 -0.1500 12833TIP3 H195073 3.087 4.272 0.644 0.1445 2.7310 -0.0928 12833TIP3 H295074 2.987 4.291 0.755 -0.0535 -3.0163 1.0182 12834TIP3 OH295075 5.556 3.810 10.571 0.3404 -0.1269 -0.4831 12834TIP3 H195076 5.617 3.824 10.499 0.1358 -1.2722 -0.9095 12834TIP3 H295077 5.609 3.768 10.640 0.4255 0.5133 -0.1518 12835TIP3 OH295078 3.362 9.747 0.511 -0.1346 -0.3044 0.2564 12835TIP3 H195079 3.417 9.700 0.574 -0.3565 -1.0806 -0.1112 12835TIP3 H295080 3.423 9.799 0.460 -0.1895 3.1851 3.3160 12836TIP3 OH295081 0.635 8.173 11.199 0.2391 0.0435 0.0283 12836TIP3 H195082 0.668 8.084 11.204 -1.1976 -0.5171 -0.0664 12836TIP3 H295083 0.712 8.226 11.179 1.6321 -0.7959 2.7503 12837TIP3 OH295084 4.598 4.625 9.290 -0.0597 -0.0056 0.1275 12837TIP3 H195085 4.629 4.710 9.322 1.2333 -0.6163 0.5909 12837TIP3 H295086 4.598 4.634 9.195 -0.5408 0.7060 0.1873 12838TIP3 OH295087 9.144 10.913 3.275 -0.1294 -0.2072 0.9822 12838TIP3 H195088 9.188 10.973 3.215 1.2074 0.5148 2.5793 12838TIP3 H295089 9.053 10.941 3.275 0.2187 1.0068 0.7058 12839TIP3 OH295090 4.085 2.477 11.462 -0.3685 -0.0519 0.6486 12839TIP3 H195091 4.045 2.487 11.548 -1.7661 -2.4256 0.3628 12839TIP3 H295092 4.076 2.564 11.421 -0.2291 0.9426 2.6257 12840TIP3 OH295093 5.343 1.081 11.261 -0.3689 0.1754 0.2530 12840TIP3 H195094 5.286 1.013 11.299 0.6903 -1.6645 -1.2625 12840TIP3 H295095 5.380 1.040 11.183 1.5995 1.9665 0.1579 12841TIP3 OH295096 9.784 7.667 11.146 -0.1526 -0.0455 0.3317 12841TIP3 H195097 9.812 7.754 11.175 -1.7124 -0.1065 2.1773 12841TIP3 H295098 9.728 7.684 11.071 0.4412 0.4469 -0.0137 12842TIP3 OH295099 4.073 5.053 0.355 -0.0846 -0.3235 -0.3663 12842TIP3 H195100 3.987 5.073 0.316 0.1184 0.0985 -0.6070 12842TIP3 H295101 4.108 5.139 0.379 0.3720 -0.4776 -0.4823 12843TIP3 OH295102 3.305 4.206 1.510 -0.4623 -0.4228 -0.2438 12843TIP3 H195103 3.234 4.242 1.564 0.7949 -0.6319 1.6762 12843TIP3 H295104 3.265 4.131 1.466 -1.4471 -0.5402 0.7827 12844TIP3 OH295105 1.108 10.048 2.167 0.2731 0.0260 -0.1876 12844TIP3 H195106 1.051 10.051 2.244 -0.4769 -2.4586 -0.5695 12844TIP3 H295107 1.191 10.014 2.200 0.6969 1.0668 -0.1271 12845TIP3 OH295108 9.395 7.492 8.838 -0.3597 -0.0127 0.2200 12845TIP3 H195109 9.480 7.479 8.879 -0.5927 0.3176 0.8156 12845TIP3 H295110 9.403 7.450 8.752 1.4393 2.5934 -1.0449 12846TIP3 OH295111 4.932 5.297 10.649 0.0294 0.1117 -1.1868 12846TIP3 H195112 4.887 5.356 10.589 -0.4428 -0.2408 -1.1795 12846TIP3 H295113 4.878 5.218 10.652 -0.1245 0.2312 -0.0734 12847TIP3 OH295114 4.706 6.184 2.304 0.0471 0.5124 -0.0299 12847TIP3 H195115 4.623 6.212 2.267 0.9204 1.5786 -1.3008 12847TIP3 H295116 4.684 6.149 2.391 -1.6112 1.4479 -0.0379 12848TIP3 OH295117 8.868 8.301 9.338 0.3365 -0.0329 -0.3280 12848TIP3 H195118 8.850 8.240 9.410 -0.1095 -2.3904 -2.2868 12848TIP3 H295119 8.883 8.244 9.262 0.0582 2.3436 -2.2875 12849TIP3 OH295120 5.168 6.646 1.984 0.5303 0.3714 0.1439 12849TIP3 H195121 5.146 6.648 1.891 1.0476 3.7101 -0.0210 12849TIP3 H295122 5.086 6.668 2.028 0.5094 -0.2952 0.4589 12850TIP3 OH295123 7.403 7.711 12.165 0.3458 0.1218 -0.2301 12850TIP3 H195124 7.372 7.739 12.251 0.5829 0.5489 -0.2822 12850TIP3 H295125 7.416 7.792 12.116 3.4488 0.1408 0.4359 12851TIP3 OH295126 7.406 4.712 9.504 0.8491 0.0422 -0.4018 12851TIP3 H195127 7.480 4.743 9.555 1.0232 0.8237 -1.1201 12851TIP3 H295128 7.330 4.728 9.560 0.6344 3.8623 -1.5217 12852TIP3 OH295129 3.920 3.667 1.271 -0.0165 0.3231 -0.2175 12852TIP3 H195130 3.863 3.711 1.208 0.2131 -0.1696 -0.7735 12852TIP3 H295131 3.877 3.583 1.288 -0.0368 0.4211 0.2215 12853TIP3 OH295132 1.665 4.069 5.301 -0.7330 0.3577 -0.1303 12853TIP3 H195133 1.720 4.032 5.369 1.8217 2.5400 -0.8495 12853TIP3 H295134 1.631 3.993 5.254 0.8808 -1.1176 0.9698 12854TIP3 OH295135 3.310 7.010 9.397 -0.4646 -0.0267 -0.3637 12854TIP3 H195136 3.344 6.942 9.339 0.3852 -0.5470 0.7131 12854TIP3 H295137 3.384 7.070 9.409 -1.0354 0.7912 -0.8488 12855TIP3 OH295138 3.043 1.635 8.709 -0.7265 -0.1014 0.0649 12855TIP3 H195139 3.024 1.630 8.803 -1.3308 -0.6084 -0.0715 12855TIP3 H295140 2.971 1.586 8.668 0.7385 -1.8505 -0.5166 12856TIP3 OH295141 2.414 4.300 8.779 -0.6224 0.2593 -0.0153 12856TIP3 H195142 2.455 4.378 8.740 0.5526 -0.1583 0.3603 12856TIP3 H295143 2.383 4.329 8.865 -1.7178 0.7366 -0.5396 12857TIP3 OH295144 10.179 2.854 8.562 0.0840 -0.5228 -0.2666 12857TIP3 H195145 10.092 2.839 8.524 0.5667 0.2735 -1.7695 12857TIP3 H295146 10.162 2.876 8.654 -1.3112 -0.1264 -0.5993 12858TIP3 OH295147 3.254 2.159 4.709 0.2973 -0.6163 -0.2543 12858TIP3 H195148 3.308 2.080 4.703 0.2270 -0.7178 0.3443 12858TIP3 H295149 3.306 2.219 4.762 -0.0941 -0.6471 0.1692 12859TIP3 OH295150 7.256 11.399 13.139 -0.2011 0.3501 0.1746 12859TIP3 H195151 7.343 11.432 13.116 -0.7179 -0.1865 -3.0325 12859TIP3 H295152 7.261 11.304 13.125 -1.6814 0.4925 -1.8224 12860TIP3 OH295153 11.133 5.633 2.615 -0.3419 0.8368 -0.2634 12860TIP3 H195154 11.160 5.706 2.670 -0.4780 -0.2464 1.3199 12860TIP3 H295155 11.044 5.654 2.590 -0.4291 1.1558 0.2918 12861TIP3 OH295156 11.132 8.432 9.299 0.9405 0.0931 -0.4789 12861TIP3 H195157 11.117 8.468 9.212 -1.2352 0.4621 -0.0108 12861TIP3 H295158 11.175 8.348 9.283 2.7683 1.2017 -1.7503 12862TIP3 OH295159 1.596 6.112 12.688 0.4407 -0.5355 0.2948 12862TIP3 H195160 1.658 6.041 12.703 1.2387 -0.4561 -2.2508 12862TIP3 H295161 1.650 6.188 12.667 -0.4339 0.6698 2.0508 12863TIP3 OH295162 1.961 6.772 10.115 -0.2059 -0.4302 0.1847 12863TIP3 H195163 1.916 6.828 10.178 -2.5210 -1.3337 -0.5522 12863TIP3 H295164 2.028 6.727 10.166 -1.5656 -0.6344 1.8748 12864TIP3 OH295165 0.156 3.573 1.135 0.0439 -0.0596 -0.1333 12864TIP3 H195166 0.245 3.569 1.168 -0.6853 0.6517 2.0993 12864TIP3 H295167 0.141 3.666 1.117 -0.8258 0.1335 1.3925 12865TIP3 OH295168 3.704 2.755 3.114 0.0510 -0.0307 -0.5054 12865TIP3 H195169 3.704 2.720 3.025 -2.3434 -0.6560 -0.3139 12865TIP3 H295170 3.732 2.682 3.169 1.1626 0.2475 -0.6730 12866TIP3 OH295171 2.556 9.941 4.502 0.0139 -0.3677 0.7137 12866TIP3 H195172 2.626 9.927 4.439 0.0014 -0.4716 0.7222 12866TIP3 H295173 2.593 10.002 4.566 -0.6855 1.4452 -0.5478 12867TIP3 OH295174 8.716 0.612 1.715 1.1319 -0.1506 0.1029 12867TIP3 H195175 8.631 0.653 1.697 1.2147 0.2787 0.6767 12867TIP3 H295176 8.712 0.588 1.808 1.8645 0.4182 0.2913 12868TIP3 OH295177 10.719 6.501 0.568 0.0179 -0.4554 -0.0943 12868TIP3 H195178 10.797 6.516 0.621 -0.8531 -0.9599 1.4022 12868TIP3 H295179 10.729 6.412 0.536 0.1132 -0.4869 0.0209 12869TIP3 OH295180 10.036 9.137 9.782 0.0963 0.1058 -0.0642 12869TIP3 H195181 10.110 9.084 9.752 0.5749 0.7432 -0.0113 12869TIP3 H295182 9.977 9.141 9.706 0.5358 0.3501 -0.3950 12870TIP3 OH295183 0.394 9.672 11.535 -0.5623 0.2855 -0.0310 12870TIP3 H195184 0.308 9.664 11.493 -0.0197 0.5657 -1.2539 12870TIP3 H295185 0.389 9.616 11.612 -1.1461 -1.4053 -1.2343 12871TIP3 OH295186 10.337 5.774 1.061 -0.7014 -0.1361 0.3406 12871TIP3 H195187 10.349 5.858 1.016 -2.0689 -0.6250 -1.0318 12871TIP3 H295188 10.410 5.769 1.123 -0.2673 1.7906 0.0488 12872TIP3 OH295189 2.264 7.845 12.734 -0.1296 -0.5113 -0.3678 12872TIP3 H195190 2.337 7.878 12.786 0.8151 -3.2036 0.2149 12872TIP3 H295191 2.269 7.895 12.652 1.2650 0.5936 0.3436 12873TIP3 OH295192 3.665 4.074 12.549 -0.4147 -0.3652 -0.2293 12873TIP3 H195193 3.694 4.013 12.617 -2.7470 -0.0747 1.1235 12873TIP3 H295194 3.641 4.018 12.475 1.2711 -0.7429 -0.5386 12874TIP3 OH295195 7.002 10.770 10.252 -0.3535 -0.0400 -0.3292 12874TIP3 H195196 7.000 10.826 10.330 2.5316 0.6160 -0.5934 12874TIP3 H295197 6.961 10.823 10.183 1.4227 1.4523 -0.3269 12875TIP3 OH295198 3.485 1.315 11.961 -0.2410 -0.4094 0.1666 12875TIP3 H195199 3.511 1.400 11.926 -0.6912 -0.8632 -1.3216 12875TIP3 H295200 3.554 1.255 11.931 0.5362 -0.4723 1.9134 12876TIP3 OH295201 4.624 8.561 8.328 0.3725 -0.5149 0.0822 12876TIP3 H195202 4.673 8.523 8.254 0.7723 -0.7449 0.4629 12876TIP3 H295203 4.556 8.497 8.347 1.5270 -1.4562 1.2344 12877TIP3 OH295204 10.137 8.140 3.478 0.0449 -0.0344 -1.1018 12877TIP3 H195205 10.082 8.190 3.419 -0.8390 -0.3500 -0.5619 12877TIP3 H295206 10.080 8.117 3.551 0.5577 -1.4462 -1.1214 12878TIP3 OH295207 5.547 2.283 3.277 0.5381 -0.1795 -0.2708 12878TIP3 H195208 5.577 2.327 3.357 3.6600 1.7452 -2.3140 12878TIP3 H295209 5.454 2.266 3.293 0.7782 0.9727 3.3363 12879TIP3 OH295210 7.690 0.275 0.775 0.1262 0.1277 0.5250 12879TIP3 H195211 7.627 0.317 0.716 -0.2208 -3.6711 -2.1245 12879TIP3 H295212 7.775 0.309 0.749 -0.2142 -0.0647 -0.8814 12880TIP3 OH295213 6.160 1.071 8.885 0.1674 0.0632 -0.1934 12880TIP3 H195214 6.125 1.050 8.798 -0.3450 -0.6722 0.1820 12880TIP3 H295215 6.255 1.063 8.875 0.1968 1.0694 -0.9571 12881TIP3 OH295216 4.471 7.393 10.971 0.0581 -0.3150 -0.3823 12881TIP3 H195217 4.511 7.306 10.976 1.2036 0.2400 0.6113 12881TIP3 H295218 4.426 7.393 10.887 -1.8872 -2.6461 0.5274 12882TIP3 OH295219 3.526 6.779 2.834 -0.1497 0.0116 -0.2990 12882TIP3 H195220 3.534 6.807 2.742 -2.7724 1.0076 -0.3099 12882TIP3 H295221 3.575 6.845 2.883 -0.2755 0.5302 -0.8583 12883TIP3 OH295222 4.045 5.869 11.006 -0.4200 0.0932 -0.1230 12883TIP3 H195223 4.025 5.937 11.070 -3.3031 -0.1197 -0.6596 12883TIP3 H295224 4.024 5.787 11.051 0.7614 -0.3094 -0.2704 12884TIP3 OH295225 8.211 9.435 1.023 -0.0403 0.5140 -0.0877 12884TIP3 H195226 8.305 9.437 1.039 -0.0076 1.0626 -0.3418 12884TIP3 H295227 8.201 9.377 0.948 -0.0733 -0.9737 1.0100 12885TIP3 OH295228 1.367 5.006 11.958 -0.2134 0.8564 0.1378 12885TIP3 H195229 1.325 5.088 11.930 -1.7342 0.3609 0.8999 12885TIP3 H295230 1.405 5.026 12.043 -0.8448 0.6948 0.4611 12886TIP3 OH295231 7.817 1.366 11.430 -0.3209 0.0686 0.0540 12886TIP3 H195232 7.782 1.320 11.353 1.4018 -0.2929 -0.5487 12886TIP3 H295233 7.861 1.443 11.394 -0.0838 0.2626 0.7526 12887TIP3 OH295234 4.903 0.654 10.894 -0.2500 0.0280 0.0543 12887TIP3 H195235 4.854 0.736 10.895 -0.3161 -0.0196 0.8584 12887TIP3 H295236 4.993 0.681 10.874 -0.1639 0.3604 0.8570 12888TIP3 OH295237 5.069 9.100 2.635 -0.2186 0.5089 0.1157 12888TIP3 H195238 5.156 9.135 2.656 0.6888 -1.5289 0.0234 12888TIP3 H295239 5.029 9.083 2.721 -0.5054 1.3539 0.1583 12889TIP3 OH295240 4.441 6.110 9.967 0.2872 0.5218 0.1360 12889TIP3 H195241 4.496 6.036 9.943 -0.2691 -0.0450 0.6036 12889TIP3 H295242 4.353 6.085 9.939 0.0940 1.0006 0.3006 12890TIP3 OH295243 6.723 10.570 2.629 0.5556 -0.0940 0.7683 12890TIP3 H195244 6.801 10.614 2.663 2.5082 -2.5455 -0.2730 12890TIP3 H295245 6.756 10.502 2.571 -2.4623 0.1541 -1.5052 12891TIP3 OH295246 0.564 7.608 12.992 0.1996 -0.0367 -0.4552 12891TIP3 H195247 0.646 7.635 13.034 0.4020 -1.4243 0.1239 12891TIP3 H295248 0.553 7.517 13.020 -1.4851 0.0958 -0.6399 12892TIP3 OH295249 6.502 9.413 9.469 0.2434 0.1227 -0.0712 12892TIP3 H195250 6.593 9.395 9.495 -0.4875 -1.2702 1.6633 12892TIP3 H295251 6.449 9.352 9.520 -1.7734 1.5834 -0.2971 12893TIP3 OH295252 7.304 5.019 10.921 1.2628 0.0930 -0.0742 12893TIP3 H195253 7.235 5.011 10.854 -0.8598 0.5343 1.9258 12893TIP3 H295254 7.356 4.939 10.910 1.2797 0.3576 -2.5059 12894TIP3 OH295255 5.907 7.693 11.214 -1.2356 0.2678 -0.4349 12894TIP3 H195256 5.901 7.767 11.275 -3.0087 -2.0679 2.5266 12894TIP3 H295257 5.986 7.711 11.162 -0.6846 3.3937 1.2301 12895TIP3 OH295258 0.933 7.278 1.651 -0.1383 -0.0019 -0.6431 12895TIP3 H195259 1.004 7.325 1.695 -1.3796 2.2517 -0.8923 12895TIP3 H295260 0.965 7.188 1.644 2.2341 0.6891 0.1860 12896TIP3 OH295261 5.758 2.345 8.784 -0.0265 0.0230 -0.0869 12896TIP3 H195262 5.845 2.308 8.766 -0.7449 -1.2838 -1.0438 12896TIP3 H295263 5.697 2.276 8.758 -1.3488 0.6147 1.2912 12897TIP3 OH295264 1.387 7.219 10.676 0.5293 0.8080 -0.2114 12897TIP3 H195265 1.307 7.210 10.624 0.1860 0.2542 0.3960 12897TIP3 H295266 1.381 7.307 10.715 1.1402 1.5243 -1.6553 12898TIP3 OH295267 9.191 10.904 10.461 0.7495 0.5395 -0.0640 12898TIP3 H195268 9.258 10.850 10.501 -0.8247 -0.2606 1.6508 12898TIP3 H295269 9.186 10.874 10.370 0.0251 -2.1587 0.7835 12899TIP3 OH295270 1.039 0.116 11.690 -0.3849 -0.2029 -0.2393 12899TIP3 H195271 1.049 0.175 11.764 0.9497 2.3639 -2.3116 12899TIP3 H295272 0.946 0.093 11.690 -0.3542 -0.6247 2.3922 12900TIP3 OH295273 6.409 9.193 12.027 0.4367 0.1241 -0.1613 12900TIP3 H195274 6.402 9.262 11.960 -0.3307 0.0954 -0.1134 12900TIP3 H295275 6.440 9.117 11.978 0.6536 0.3220 -0.3373 12901TIP3 OH295276 6.218 4.240 12.854 -0.4008 0.3218 0.3524 12901TIP3 H195277 6.210 4.181 12.928 -0.7386 0.5918 0.5351 12901TIP3 H295278 6.174 4.195 12.782 -0.6210 0.3312 0.4802 12902TIP3 OH295279 11.117 3.157 11.593 0.1379 0.1408 0.3318 12902TIP3 H195280 11.190 3.182 11.535 -0.7191 1.7969 -0.0978 12902TIP3 H295281 11.056 3.111 11.537 0.4124 -0.4359 0.4933 12903TIP3 OH295282 7.897 10.701 8.769 0.7256 -0.3205 -0.6594 12903TIP3 H195283 7.857 10.715 8.683 -0.4739 -1.0381 -0.2539 12903TIP3 H295284 7.986 10.733 8.760 -0.2029 2.3551 -1.3266 12904TIP3 OH295285 10.813 3.957 1.385 0.7101 -1.2394 0.5876 12904TIP3 H195286 10.851 4.036 1.348 0.8445 -2.0268 -1.0398 12904TIP3 H295287 10.719 3.974 1.388 0.8609 -0.4358 1.7985 12905TIP3 OH295288 10.989 1.609 13.435 0.3506 0.2268 -0.2652 12905TIP3 H195289 10.944 1.652 13.508 1.4406 0.4359 0.3119 12905TIP3 H295290 10.919 1.574 13.381 -0.4938 0.1573 0.8324 12906TIP3 OH295291 6.831 6.894 9.805 0.2678 -0.4808 -0.2031 12906TIP3 H195292 6.921 6.884 9.837 0.0044 -0.7367 0.4716 12906TIP3 H295293 6.776 6.881 9.883 -0.2837 1.7159 -0.1718 12907TIP3 OH295294 2.510 4.693 13.176 0.0181 -0.2767 -0.4042 12907TIP3 H195295 2.435 4.665 13.228 -0.2691 1.5489 0.2229 12907TIP3 H295296 2.486 4.780 13.145 0.7249 -0.7799 -2.5511 12908TIP3 OH295297 8.899 11.022 12.055 -0.2761 -0.0448 0.0749 12908TIP3 H195298 8.959 11.081 12.101 0.3921 -1.4357 1.0711 12908TIP3 H295299 8.890 11.060 11.968 -0.4002 1.8693 0.8764 12909TIP3 OH295300 5.043 9.384 1.382 0.4023 -0.3282 0.2721 12909TIP3 H195301 5.023 9.365 1.474 -0.2759 -0.0808 0.1757 12909TIP3 H295302 5.066 9.477 1.382 0.7428 -0.4101 0.2419 12910TIP3 OH295303 1.703 4.477 1.341 -0.3766 -0.1234 0.4147 12910TIP3 H195304 1.671 4.438 1.260 0.8532 -2.0798 0.8063 12910TIP3 H295305 1.797 4.459 1.341 -0.3240 -0.0326 2.1920 12911TIP3 OH295306 6.891 9.532 12.968 0.3924 0.9750 -0.1534 12911TIP3 H195307 6.912 9.444 12.999 1.3008 2.0467 2.6352 12911TIP3 H295308 6.795 9.536 12.969 0.3101 -0.1894 -1.1075 12912TIP3 OH295309 8.145 8.090 13.272 -0.2504 0.3541 -0.1763 12912TIP3 H195310 8.081 8.097 13.201 -0.8967 -1.7258 0.1097 12912TIP3 H295311 8.147 7.996 13.292 1.2830 0.6652 1.3158 12913TIP3 OH295312 3.560 2.610 1.552 0.2028 -0.2727 -0.3102 12913TIP3 H195313 3.484 2.658 1.520 0.9358 1.1512 -0.0044 12913TIP3 H295314 3.559 2.623 1.647 1.0363 0.1085 -0.3438 12914TIP3 OH295315 5.780 8.024 4.465 -0.0869 0.0465 -0.2917 12914TIP3 H195316 5.791 7.949 4.522 -1.7897 0.1606 0.2526 12914TIP3 H295317 5.759 8.096 4.524 -0.1661 0.5626 -0.9351 12915TIP3 OH295318 4.019 8.382 0.283 -0.4457 0.4250 0.0203 12915TIP3 H195319 3.943 8.332 0.312 -0.3140 -0.7362 -1.4972 12915TIP3 H295320 4.093 8.322 0.295 0.0058 0.9672 -0.0154 12916TIP3 OH295321 0.659 1.170 8.850 -0.4077 -0.2915 0.0446 12916TIP3 H195322 0.754 1.174 8.838 -0.1735 -2.0969 0.9963 12916TIP3 H295323 0.627 1.120 8.775 -0.7608 1.0698 -0.7574 12917TIP3 OH295324 9.087 4.208 12.733 -0.3381 -0.2197 0.2159 12917TIP3 H195325 9.048 4.273 12.791 0.8081 0.3695 0.3716 12917TIP3 H295326 9.021 4.193 12.665 -0.1708 2.0920 -0.5733 12918TIP3 OH295327 6.783 4.430 0.032 0.4763 -0.4403 0.2851 12918TIP3 H195328 6.747 4.380 0.105 -0.7402 0.5926 0.4328 12918TIP3 H295329 6.804 4.515 0.069 -1.1337 0.4594 -0.7429 12919TIP3 OH295330 1.684 3.413 11.481 -0.5983 -0.2773 -0.0991 12919TIP3 H195331 1.629 3.459 11.418 0.2781 -0.0910 -0.7606 12919TIP3 H295332 1.675 3.461 11.562 -0.8224 0.1961 -0.4033 12920TIP3 OH295333 5.321 7.696 11.030 0.0506 -0.0477 0.0030 12920TIP3 H195334 5.411 7.728 11.036 -0.1408 0.4591 0.2842 12920TIP3 H295335 5.324 7.610 11.071 0.0542 0.7377 1.7706 12921TIP3 OH295336 7.647 9.517 11.059 -0.1831 -0.5977 -0.5819 12921TIP3 H195337 7.640 9.597 11.007 -0.8851 -1.0615 -1.2404 12921TIP3 H295338 7.736 9.486 11.045 0.1574 0.1748 -0.1548 12922TIP3 OH295339 7.271 6.587 11.694 -0.2126 -0.2682 0.4956 12922TIP3 H195340 7.224 6.503 11.690 -1.8655 0.6411 0.1461 12922TIP3 H295341 7.214 6.644 11.745 1.1673 0.5011 1.2319 12923TIP3 OH295342 6.193 8.603 12.792 -0.2055 0.1209 -0.0764 12923TIP3 H195343 6.110 8.558 12.809 0.6872 -1.2729 0.7354 12923TIP3 H295344 6.171 8.696 12.798 -2.1718 -0.1036 -2.0943 12924TIP3 OH295345 0.557 5.859 1.194 0.2670 0.3831 -0.1392 12924TIP3 H195346 0.497 5.934 1.197 1.3808 1.2979 -0.0777 12924TIP3 H295347 0.571 5.843 1.101 1.2933 1.3276 -0.1734 12925TIP3 OH295348 0.984 7.492 3.408 0.1117 -0.1822 -0.0252 12925TIP3 H195349 1.056 7.522 3.462 -0.3232 1.9641 -0.5598 12925TIP3 H295350 0.906 7.510 3.460 -0.0990 -2.5832 0.5955 12926TIP3 OH295351 1.323 4.719 10.330 -0.3441 -0.5115 0.4840 12926TIP3 H195352 1.321 4.672 10.247 -0.8224 0.4808 -0.0893 12926TIP3 H295353 1.234 4.712 10.364 -0.9358 1.4717 -0.5058 12927TIP3 OH295354 6.138 3.498 11.317 -0.3855 -0.5608 1.1681 12927TIP3 H195355 6.062 3.515 11.262 0.8017 -2.9211 -1.4508 12927TIP3 H295356 6.186 3.581 11.318 -0.9183 -0.1728 -0.6972 12928TIP3 OH295357 7.251 1.712 3.404 -0.5309 -0.0457 1.1068 12928TIP3 H195358 7.202 1.635 3.376 0.6099 -0.5050 0.3344 12928TIP3 H295359 7.186 1.783 3.405 -0.6409 0.1727 -3.1958 12929TIP3 OH295360 4.588 10.268 13.492 0.1773 -0.1951 0.1906 12929TIP3 H195361 4.497 10.245 13.478 -0.0781 0.5515 0.5869 12929TIP3 H295362 4.586 10.351 13.539 1.0012 -1.9104 3.5417 12930TIP3 OH295363 10.804 5.939 3.403 0.5500 0.8351 0.0063 12930TIP3 H195364 10.843 5.921 3.317 0.1805 -0.8964 0.1708 12930TIP3 H295365 10.785 5.853 3.440 1.9977 1.4504 2.4595 12931TIP3 OH295366 9.806 11.337 1.245 -0.4406 -0.6669 0.4278 12931TIP3 H195367 9.758 11.331 1.162 0.5927 -0.8126 -0.1651 12931TIP3 H295368 9.845 11.425 1.244 1.1074 -1.3471 -0.0947 12932TIP3 OH295369 6.154 8.729 8.846 -0.9828 -0.4774 0.1625 12932TIP3 H195370 6.238 8.764 8.815 -1.1441 -1.0462 -0.9490 12932TIP3 H295371 6.088 8.773 8.794 -1.4213 0.2395 1.2893 12933TIP3 OH295372 4.328 6.431 10.046 0.4625 0.0979 0.0580 12933TIP3 H195373 4.260 6.381 10.001 -0.2890 1.0032 0.1544 12933TIP3 H295374 4.354 6.376 10.120 -1.2947 0.3813 0.9476 12934TIP3 OH295375 1.388 8.698 12.246 -0.5272 0.0830 -0.6690 12934TIP3 H195376 1.358 8.680 12.157 0.6339 2.4430 -1.6312 12934TIP3 H295377 1.388 8.794 12.252 2.2581 0.0863 0.8356 12935TIP3 OH295378 11.604 6.608 10.182 -0.4032 0.6169 -0.4859 12935TIP3 H195379 11.573 6.662 10.254 -1.4136 -0.7969 0.1953 12935TIP3 H295380 11.544 6.627 10.109 0.0432 1.3478 -0.6731 12936TIP3 OH295381 11.106 10.735 1.818 0.1237 0.3691 -0.1503 12936TIP3 H195382 11.034 10.715 1.759 -0.7412 1.5755 0.4643 12936TIP3 H295383 11.177 10.764 1.760 -1.2862 3.2638 -0.5816 12937TIP3 OH295384 3.089 5.541 0.419 -0.7106 0.4673 0.7160 12937TIP3 H195385 3.109 5.456 0.380 -1.1221 0.1613 1.1490 12937TIP3 H295386 3.092 5.603 0.347 0.6544 0.2603 0.5724 12938TIP3 OH295387 4.013 10.688 3.651 -0.3314 0.4104 -0.3259 12938TIP3 H195388 4.023 10.617 3.587 -1.9815 -0.3590 0.1962 12938TIP3 H295389 4.099 10.729 3.655 0.7409 -1.6728 -0.5259 12939TIP3 OH295390 9.796 4.552 4.017 0.1628 0.2124 -0.2245 12939TIP3 H195391 9.709 4.591 4.023 -0.7647 -1.5381 -1.3045 12939TIP3 H295392 9.794 4.500 3.937 1.8323 -0.7715 0.3066 12940TIP3 OH295393 7.781 8.225 11.468 -0.2928 0.3367 0.6144 12940TIP3 H195394 7.780 8.220 11.564 1.4891 -1.7466 0.5942 12940TIP3 H295395 7.691 8.205 11.443 -1.4286 3.3042 1.8290 12941TIP3 OH295396 0.615 4.409 2.839 -0.1262 0.0543 0.4185 12941TIP3 H195397 0.527 4.445 2.851 -0.0031 0.1851 0.9672 12941TIP3 H295398 0.610 4.320 2.873 0.3687 0.6130 2.1093 12942TIP3 OH295399 11.162 9.246 2.213 0.4346 0.2261 -0.2502 12942TIP3 H195400 11.074 9.210 2.222 0.0432 1.1595 -0.2604 12942TIP3 H295401 11.220 9.173 2.234 -0.3282 -0.6172 -0.9989 12943TIP3 OH295402 0.538 10.942 4.173 -0.1080 0.2241 0.3587 12943TIP3 H195403 0.609 10.901 4.222 -0.0696 1.8417 1.7449 12943TIP3 H295404 0.477 10.871 4.155 0.4051 -0.6211 1.8082 12944TIP3 OH295405 11.480 1.647 9.489 -0.2288 0.2911 0.0749 12944TIP3 H195406 11.458 1.705 9.416 1.8947 1.6038 0.3894 12944TIP3 H295407 11.548 1.589 9.454 -0.8562 -0.6332 0.3653 12945TIP3 OH295408 4.596 7.955 8.764 -0.0170 0.2252 0.2874 12945TIP3 H195409 4.609 7.861 8.757 -0.9506 -0.0167 1.4363 12945TIP3 H295410 4.620 7.976 8.854 0.4671 1.1515 -0.0402 12946TIP3 OH295411 7.108 5.014 9.205 0.3502 -0.3624 -0.1004 12946TIP3 H195412 7.048 5.032 9.133 0.5950 -0.5687 -0.3593 12946TIP3 H295413 7.052 4.985 9.276 -0.0663 1.3824 0.3399 12947TIP3 OH295414 6.291 5.552 9.432 -0.0967 -0.6758 -0.4328 12947TIP3 H195415 6.263 5.582 9.519 0.8731 0.1659 -0.3995 12947TIP3 H295416 6.306 5.458 9.443 2.5096 -0.1615 1.0060 12948TIP3 OH295417 5.878 4.575 10.236 0.3920 0.6299 -0.3682 12948TIP3 H195418 5.858 4.532 10.319 -2.2710 -0.2238 -1.3405 12948TIP3 H295419 5.928 4.510 10.187 1.5610 0.9605 0.3565 12949TIP3 OH295420 9.354 6.208 8.959 -0.5760 -0.1769 0.0318 12949TIP3 H195421 9.359 6.296 8.922 -1.3105 -0.1037 0.0967 12949TIP3 H295422 9.343 6.151 8.883 -2.8918 0.0436 0.1522 12950TIP3 OH295423 2.939 10.061 9.046 0.2889 0.5702 0.1927 12950TIP3 H195424 2.857 10.013 9.037 0.5220 -0.3031 2.2084 12950TIP3 H295425 2.995 10.027 8.977 -0.3676 -0.3046 0.0820 12951TIP3 OH295426 3.250 10.685 12.464 -0.4102 -0.2037 0.1571 12951TIP3 H195427 3.316 10.750 12.444 -0.8099 0.6818 1.5549 12951TIP3 H295428 3.296 10.601 12.457 0.6976 0.3541 0.5073 12952TIP3 OH295429 5.043 8.930 12.279 -0.5896 -0.6418 -0.3101 12952TIP3 H195430 5.019 9.020 12.256 -0.4002 0.0660 1.9984 12952TIP3 H295431 4.959 8.886 12.292 -0.6890 -0.2936 0.2713 12953TIP3 OH295432 5.772 1.654 12.453 0.0361 0.3261 -0.9490 12953TIP3 H195433 5.819 1.631 12.533 0.5818 2.3353 -0.6506 12953TIP3 H295434 5.838 1.649 12.383 -0.1254 -0.0819 -1.0824 12954TIP3 OH295435 1.155 9.499 12.397 0.6833 1.1039 0.0954 12954TIP3 H195436 1.201 9.455 12.468 1.9644 -1.2547 -2.0168 12954TIP3 H295437 1.074 9.448 12.386 -0.1926 2.3138 0.7058 12955TIP3 OH295438 2.067 2.656 3.574 -0.1309 -0.2757 0.6678 12955TIP3 H195439 2.047 2.749 3.566 -0.8588 -0.4612 0.2534 12955TIP3 H295440 1.984 2.611 3.557 0.5496 -1.0626 -0.7982 12956TIP3 OH295441 11.165 0.294 10.434 -0.4934 -0.2956 0.8273 12956TIP3 H195442 11.252 0.333 10.440 0.1062 -1.3091 -0.7076 12956TIP3 H295443 11.168 0.220 10.496 0.3290 -1.3110 -0.3744 12957TIP3 OH295444 3.824 11.048 12.731 0.0348 -0.2489 -0.3067 12957TIP3 H195445 3.810 10.981 12.798 0.4853 -0.0222 0.0249 12957TIP3 H295446 3.854 11.000 12.654 0.6918 -0.4046 0.0357 12958TIP3 OH295447 1.582 5.770 9.258 -0.0544 -0.5618 -0.3900 12958TIP3 H195448 1.511 5.832 9.277 -1.0475 -1.7478 -0.0357 12958TIP3 H295449 1.662 5.820 9.271 -0.8192 0.5964 0.0364 12959TIP3 OH295450 2.996 6.273 4.686 0.5460 0.1104 0.0274 12959TIP3 H195451 3.033 6.314 4.764 -1.1107 2.4366 -0.3221 12959TIP3 H295452 3.017 6.333 4.615 1.3331 -1.5822 -1.2420 12960TIP3 OH295453 0.113 4.064 12.205 0.9241 -0.2378 0.4736 12960TIP3 H195454 0.080 4.030 12.121 0.7330 2.8542 -0.8135 12960TIP3 H295455 0.039 4.111 12.243 1.8950 0.9988 0.8737 12961TIP3 OH295456 7.833 6.761 11.010 0.7183 0.6315 0.4910 12961TIP3 H195457 7.914 6.716 11.034 1.1782 0.9181 -0.4563 12961TIP3 H295458 7.826 6.748 10.915 -0.2540 0.7598 0.5368 12962TIP3 OH295459 2.117 5.118 10.641 -0.3634 0.0236 0.1215 12962TIP3 H195460 2.026 5.107 10.670 -0.5699 2.2255 0.5204 12962TIP3 H295461 2.119 5.206 10.604 1.6598 0.0950 0.3200 12963TIP3 OH295462 3.428 4.595 9.743 0.4808 -0.6107 -0.1442 12963TIP3 H195463 3.381 4.558 9.668 0.0068 -2.8037 1.1224 12963TIP3 H295464 3.361 4.602 9.812 1.0968 0.4167 0.3658 12964TIP3 OH295465 3.793 7.995 10.895 0.1973 0.1063 -0.2831 12964TIP3 H195466 3.871 7.978 10.948 -0.0428 -1.4383 -0.3566 12964TIP3 H295467 3.805 8.084 10.861 1.0054 0.6106 1.2412 12965TIP3 OH295468 7.945 4.737 2.747 0.7461 0.9598 1.0514 12965TIP3 H195469 7.889 4.790 2.691 0.5583 0.3835 0.6851 12965TIP3 H295470 7.989 4.800 2.804 -0.0028 1.4484 1.1023 12966TIP3 OH295471 1.727 5.249 11.332 -0.6697 0.0945 -0.4542 12966TIP3 H195472 1.773 5.171 11.363 -2.2258 0.1946 2.3997 12966TIP3 H295473 1.782 5.322 11.359 0.1359 0.0666 -1.9499 12967TIP3 OH295474 2.270 8.176 9.826 -0.4452 -0.0602 -0.2179 12967TIP3 H195475 2.297 8.098 9.778 0.3016 0.5676 -0.8366 12967TIP3 H295476 2.341 8.192 9.888 -1.2807 -0.7120 0.9457 12968TIP3 OH295477 3.552 3.433 9.316 0.4852 0.0939 -0.5355 12968TIP3 H195478 3.609 3.392 9.382 1.4924 0.1325 -1.3534 12968TIP3 H295479 3.572 3.386 9.235 -2.1743 -1.3050 -0.4719 12969TIP3 OH295480 9.343 2.864 12.882 -0.5395 0.4453 -0.0959 12969TIP3 H195481 9.267 2.868 12.940 -0.1800 -0.6850 0.4987 12969TIP3 H295482 9.354 2.770 12.863 -0.6178 0.7838 -1.9764 12970TIP3 OH295483 2.571 4.763 8.559 -0.5691 -0.1446 0.4489 12970TIP3 H195484 2.622 4.842 8.578 -1.2514 1.1058 -2.3743 12970TIP3 H295485 2.481 4.795 8.549 -0.7199 -1.0869 -1.6053 12971TIP3 OH295486 0.982 3.951 12.766 -0.1990 0.2071 0.0443 12971TIP3 H195487 0.971 3.893 12.691 1.1403 -0.4574 0.3247 12971TIP3 H295488 0.913 4.016 12.757 -0.1000 0.1169 -1.7360 12972TIP3 OH295489 9.384 3.174 9.532 -0.7120 0.0049 0.0223 12972TIP3 H195490 9.315 3.115 9.563 -0.8814 1.0582 1.7512 12972TIP3 H295491 9.465 3.134 9.564 -0.5403 -0.8308 -1.3665 12973TIP3 OH295492 6.247 6.085 3.490 0.4316 0.3986 0.0729 12973TIP3 H195493 6.331 6.130 3.502 0.2411 0.5777 0.7803 12973TIP3 H295494 6.183 6.143 3.532 -0.2919 1.0559 -1.8186 12974TIP3 OH295495 4.228 6.654 10.168 -0.1009 -0.4279 -0.9148 12974TIP3 H195496 4.323 6.659 10.179 -0.2406 -1.4672 1.0821 12974TIP3 H295497 4.213 6.568 10.130 -0.2210 -0.0291 -1.7903 12975TIP3 OH295498 9.573 10.011 3.354 0.7136 0.1704 -0.5656 12975TIP3 H195499 9.501 10.059 3.313 1.4984 -0.1143 -2.3593 12975TIP3 H295500 9.612 10.074 3.415 -0.4993 0.6135 -0.2288 12976TIP3 OH295501 3.620 8.929 10.576 0.1111 1.0179 0.5395 12976TIP3 H195502 3.678 8.941 10.651 -0.2651 1.1470 0.8087 12976TIP3 H295503 3.549 8.874 10.608 -0.7006 2.0924 0.6220 12977TIP3 OH295504 10.553 5.288 12.330 -0.3953 -0.4969 0.6748 12977TIP3 H195505 10.556 5.377 12.366 1.7462 0.5553 -1.7480 12977TIP3 H295506 10.511 5.298 12.245 -0.8357 -1.9720 0.6984 12978TIP3 OH295507 2.485 1.026 9.687 -0.4474 0.3432 1.6127 12978TIP3 H195508 2.531 1.070 9.759 -1.0287 0.4477 1.9281 12978TIP3 H295509 2.425 0.965 9.730 0.7705 -1.2389 1.1750 12979TIP3 OH295510 7.391 0.460 10.892 -0.5122 0.1305 0.0195 12979TIP3 H195511 7.368 0.394 10.826 -1.3130 -0.4215 0.8231 12979TIP3 H295512 7.409 0.539 10.842 -1.6028 -0.1383 -0.8389 12980TIP3 OH295513 5.742 2.588 8.949 0.2061 0.3684 -0.0523 12980TIP3 H195514 5.697 2.595 9.033 0.1626 2.4166 -0.1770 12980TIP3 H295515 5.764 2.496 8.940 -1.1686 -0.1453 1.4742 12981TIP3 OH295516 6.104 5.268 0.610 -0.0987 0.4080 0.4756 12981TIP3 H195517 6.063 5.182 0.619 -1.6427 1.1477 0.8916 12981TIP3 H295518 6.094 5.308 0.696 -0.8141 1.5747 -0.1192 12982TIP3 OH295519 6.924 0.256 9.747 0.4686 0.1092 -0.0949 12982TIP3 H195520 6.832 0.281 9.741 -0.3453 -2.5849 -0.1709 12982TIP3 H295521 6.934 0.219 9.835 2.2133 2.6779 0.9281 12983TIP3 OH295522 11.239 6.253 1.535 -0.3610 0.1361 -0.2024 12983TIP3 H195523 11.271 6.342 1.551 -2.3866 0.7759 0.6629 12983TIP3 H295524 11.148 6.254 1.567 0.0168 -2.6818 1.3022 12984TIP3 OH295525 3.393 8.227 13.402 -0.2348 0.2971 -0.0560 12984TIP3 H195526 3.439 8.147 13.429 0.5105 0.8604 0.3586 12984TIP3 H295527 3.331 8.244 13.473 -0.4995 0.0146 -0.2145 12985TIP3 OH295528 4.801 7.259 12.912 0.1593 -0.3609 -0.1319 12985TIP3 H195529 4.866 7.256 12.982 0.9168 -0.0964 -0.8163 12985TIP3 H295530 4.787 7.353 12.896 0.5767 -0.4149 -0.8639 12986TIP3 OH295531 8.821 9.550 8.231 -0.3569 0.3987 -0.3626 12986TIP3 H195532 8.910 9.524 8.257 -1.1046 -1.1796 0.7935 12986TIP3 H295533 8.797 9.489 8.162 -0.4187 1.0630 -0.9368 12987TIP3 OH295534 3.962 5.287 1.189 -0.1208 -0.3196 -0.3518 12987TIP3 H195535 3.943 5.206 1.236 2.6382 -0.9806 -0.2251 12987TIP3 H295536 3.992 5.348 1.256 0.3818 -0.0816 -0.7833 12988TIP3 OH295537 2.567 4.314 12.096 -0.1048 -0.2014 0.2399 12988TIP3 H195538 2.640 4.367 12.064 0.4572 -0.7986 0.5211 12988TIP3 H295539 2.494 4.337 12.039 0.2011 0.6829 0.1936 12989TIP3 OH295540 6.142 10.362 9.361 -0.3896 0.1702 0.0618 12989TIP3 H195541 6.219 10.330 9.313 -1.1541 -2.7657 0.6126 12989TIP3 H295542 6.090 10.408 9.295 -0.8479 -2.7504 -1.7991 12990TIP3 OH295543 10.379 9.605 0.567 0.0734 -0.0260 0.4081 12990TIP3 H195544 10.401 9.548 0.493 -1.3405 -0.2910 0.1754 12990TIP3 H295545 10.327 9.550 0.625 -1.0940 0.9314 0.3122 12991TIP3 OH295546 11.003 4.076 10.562 -0.2664 0.3128 0.0231 12991TIP3 H195547 11.037 3.990 10.585 -0.6373 -0.3588 -1.7948 12991TIP3 H295548 10.936 4.059 10.496 -0.4026 1.9909 -0.3278 12992TIP3 OH295549 0.857 3.293 9.320 -0.2577 0.3242 -0.0075 12992TIP3 H195550 0.856 3.283 9.225 -1.3152 -0.2777 0.0520 12992TIP3 H295551 0.881 3.207 9.353 -2.0760 -0.1021 0.3076 12993TIP3 OH295552 5.058 3.312 13.154 0.9435 0.2770 0.3298 12993TIP3 H195553 5.109 3.284 13.078 2.9602 0.6320 1.4747 12993TIP3 H295554 4.974 3.338 13.118 1.3247 -0.9341 -1.5828 12994TIP3 OH295555 10.554 6.649 12.523 -0.4257 -0.0661 -0.3569 12994TIP3 H195556 10.479 6.589 12.530 -2.3337 2.0154 -1.6856 12994TIP3 H295557 10.598 6.642 12.608 -2.9072 -0.4318 0.9916 12995TIP3 OH295558 1.919 10.772 13.542 -0.2611 -0.0814 0.1306 12995TIP3 H195559 1.969 10.694 13.519 -0.4598 -0.1696 -0.0108 12995TIP3 H295560 1.980 10.827 13.591 0.7559 0.9368 -2.1026 12996TIP3 OH295561 1.696 6.138 9.218 -0.0690 -0.1240 0.6938 12996TIP3 H195562 1.668 6.227 9.195 0.4947 -0.0007 0.4528 12996TIP3 H295563 1.759 6.151 9.289 1.8062 -0.1133 -0.8765 12997TIP3 OH295564 8.944 9.818 4.178 -0.1033 0.2255 0.0989 12997TIP3 H195565 9.037 9.804 4.191 0.5380 2.5726 -1.2767 12997TIP3 H295566 8.930 9.803 4.084 -0.9402 0.5987 0.1512 12998TIP3 OH295567 3.695 1.736 1.438 0.1151 0.4683 -0.2773 12998TIP3 H195568 3.645 1.674 1.386 -2.3214 -1.2695 3.6689 12998TIP3 H295569 3.645 1.818 1.432 -0.9025 -0.0917 0.3461 12999TIP3 OH295570 9.650 9.226 11.213 0.0758 0.0717 0.7969 12999TIP3 H195571 9.740 9.256 11.201 0.0890 0.3258 1.4705 12999TIP3 H295572 9.635 9.163 11.143 -0.1496 2.0749 -1.0639 13000TIP3 OH295573 1.117 11.382 10.824 -0.2358 -0.5124 0.2981 13000TIP3 H195574 1.152 11.298 10.792 0.8511 0.4320 -1.1429 13000TIP3 H295575 1.049 11.405 10.760 -0.6551 -0.3681 0.7914 13001TIP3 OH295576 3.622 0.330 12.368 -0.7214 -0.6128 -0.2146 13001TIP3 H195577 3.542 0.312 12.319 -1.2624 0.3558 0.2654 13001TIP3 H295578 3.636 0.424 12.357 0.3160 -0.7565 -0.2305 13002TIP3 OH295579 6.410 8.912 9.844 -0.6197 -0.7324 -0.1057 13002TIP3 H195580 6.364 8.944 9.922 1.4469 -1.3978 1.4970 13002TIP3 H295581 6.411 8.817 9.855 -1.4780 -0.9611 -1.7065 13003TIP3 OH295582 5.302 1.716 12.033 -0.5727 -0.9621 0.4506 13003TIP3 H195583 5.331 1.800 11.999 1.4838 -1.6666 0.3437 13003TIP3 H295584 5.347 1.651 11.979 -1.1980 -2.1365 1.2772 13004TIP3 OH295585 3.511 8.006 11.369 -0.7195 -0.5556 0.2604 13004TIP3 H195586 3.533 7.921 11.406 0.2285 -0.3442 0.2168 13004TIP3 H295587 3.456 7.986 11.293 -0.1600 -1.1601 0.0024 13005TIP3 OH295588 1.950 6.966 10.908 0.4348 -0.3887 0.0327 13005TIP3 H195589 1.941 6.909 10.985 1.4856 -1.5992 -0.6980 13005TIP3 H295590 1.871 6.948 10.856 0.3060 -0.4778 0.2582 13006TIP3 OH295591 4.011 2.013 3.813 -0.1026 0.0263 -0.2632 13006TIP3 H195592 4.014 2.028 3.908 0.8457 1.0320 -0.4392 13006TIP3 H295593 4.006 1.917 3.805 1.7969 -0.2162 0.7871 13007TIP3 OH295594 3.736 8.481 3.502 0.1097 -0.1251 0.2750 13007TIP3 H195595 3.719 8.560 3.553 2.3437 0.0923 0.7606 13007TIP3 H295596 3.725 8.509 3.411 -0.1244 0.4767 0.4854 13008TIP3 OH295597 1.995 1.008 10.507 -0.1956 0.1054 -0.0105 13008TIP3 H195598 2.060 1.069 10.473 0.7650 -1.5348 -1.3148 13008TIP3 H295599 1.911 1.051 10.493 0.4559 1.1695 -0.7982 13009TIP3 OH295600 6.188 2.912 2.059 0.2867 -0.4891 0.2382 13009TIP3 H195601 6.132 2.877 2.128 -0.2023 -0.6747 -0.2510 13009TIP3 H295602 6.128 2.941 1.991 0.7539 -0.0110 0.0197 13010TIP3 OH295603 7.868 10.783 0.185 -0.1626 -0.5706 0.3915 13010TIP3 H195604 7.933 10.713 0.175 -1.0586 -1.6478 1.7541 13010TIP3 H295605 7.787 10.737 0.209 -0.7875 0.9364 1.2884 13011TIP3 OH295606 5.081 10.837 9.930 -0.3359 -0.7585 -0.7695 13011TIP3 H195607 5.018 10.784 9.881 -0.2023 -0.6538 -1.0516 13011TIP3 H295608 5.044 10.842 10.018 -1.2104 0.0932 -1.1632 13012TIP3 OH295609 2.659 6.888 9.210 -0.6574 -0.1099 -0.3481 13012TIP3 H195610 2.574 6.928 9.227 -0.2486 1.3795 -1.5663 13012TIP3 H295611 2.695 6.939 9.137 0.4957 -1.8714 -1.0739 13013TIP3 OH295612 2.170 8.594 12.688 0.5751 0.4931 -0.8532 13013TIP3 H195613 2.238 8.610 12.754 0.3657 0.2711 -0.5805 13013TIP3 H295614 2.093 8.568 12.739 1.1788 -2.4522 -1.2794 13014TIP3 OH295615 10.648 5.817 12.546 -0.1221 0.1477 0.2462 13014TIP3 H195616 10.557 5.808 12.518 -0.1682 -0.8280 0.6525 13014TIP3 H295617 10.689 5.869 12.477 -0.2169 -2.1761 -1.6966 13015TIP3 OH295618 1.908 7.733 10.886 0.1800 0.5212 -0.5905 13015TIP3 H195619 1.918 7.782 10.967 1.1736 0.1990 -0.5081 13015TIP3 H295620 1.888 7.644 10.914 0.6999 0.3715 -0.6997 13016TIP3 OH295621 9.208 6.334 9.166 0.3134 0.0141 -0.2290 13016TIP3 H195622 9.279 6.291 9.118 0.9525 0.5636 0.2026 13016TIP3 H295623 9.183 6.270 9.234 0.9239 0.1120 0.0984 13017TIP3 OH295624 2.489 10.016 9.626 -0.1137 0.2367 0.4560 13017TIP3 H195625 2.564 10.023 9.685 -0.0168 1.3292 0.2294 13017TIP3 H295626 2.444 10.100 9.633 0.3281 0.7122 -1.5432 13018TIP3 OH295627 1.335 10.377 8.978 0.0348 0.4055 0.1870 13018TIP3 H195628 1.325 10.282 8.979 3.2587 -0.0815 -0.4871 13018TIP3 H295629 1.296 10.407 9.060 0.5027 -1.7615 1.2702 13019TIP3 OH295630 5.089 11.476 3.711 0.4404 0.0946 -0.4190 13019TIP3 H195631 5.026 11.519 3.769 -0.8252 0.1508 -1.7891 13019TIP3 H295632 5.051 11.390 3.692 1.0023 -0.0614 -0.8802 13020TIP3 OH295633 5.189 0.735 12.664 -0.0079 0.1653 -0.2068 13020TIP3 H195634 5.203 0.695 12.750 -0.7039 -1.4780 -0.8273 13020TIP3 H295635 5.244 0.813 12.665 0.0951 0.1131 1.6807 13021TIP3 OH295636 8.641 8.381 12.322 0.4858 -0.1356 0.4558 13021TIP3 H195637 8.599 8.314 12.268 -0.5509 0.4261 0.5335 13021TIP3 H295638 8.586 8.385 12.401 0.4386 0.9054 0.3836 13022TIP3 OH295639 3.489 6.181 11.051 0.3805 0.0295 0.3144 13022TIP3 H195640 3.541 6.116 11.003 0.0462 0.3018 -0.4415 13022TIP3 H295641 3.548 6.215 11.118 0.4960 -1.2021 0.8659 13023TIP3 OH295642 5.178 8.691 10.500 0.5395 -0.0018 0.5835 13023TIP3 H195643 5.206 8.672 10.590 0.3089 2.3090 1.2178 13023TIP3 H295644 5.099 8.638 10.488 -0.7336 1.2675 2.6051 13024TIP3 OH295645 8.734 2.583 12.192 -0.2805 0.2016 -0.5723 13024TIP3 H195646 8.767 2.569 12.281 -0.3002 -0.1808 -0.6238 13024TIP3 H295647 8.811 2.574 12.136 -0.3737 -0.1595 -0.6452 13025TIP3 OH295648 9.000 2.301 10.887 0.5142 0.3353 -0.0850 13025TIP3 H195649 9.005 2.345 10.802 -0.7424 1.3210 0.3176 13025TIP3 H295650 8.951 2.221 10.871 0.8260 0.2074 -0.4035 13026TIP3 OH295651 2.187 4.101 11.897 -0.0674 -0.8893 0.0997 13026TIP3 H195652 2.096 4.077 11.877 -0.1123 -0.0714 -0.7706 13026TIP3 H295653 2.236 4.076 11.819 0.0396 0.8685 -0.4369 13027TIP3 OH295654 3.827 7.163 13.217 0.1040 -0.0068 0.3877 13027TIP3 H195655 3.822 7.257 13.203 -1.2300 -0.4145 -2.7327 13027TIP3 H295656 3.762 7.145 13.285 -1.0428 1.1463 -0.3680 13028TIP3 OH295657 1.095 3.628 0.205 0.3757 0.0988 0.4798 13028TIP3 H195658 1.089 3.534 0.219 0.1734 -0.0317 -0.4146 13028TIP3 H295659 1.022 3.665 0.254 -1.0681 -0.4532 -1.1319 13029TIP3 OH295660 3.009 5.862 4.489 -0.2190 -0.0213 -0.3375 13029TIP3 H195661 3.055 5.943 4.467 1.6681 0.1753 3.5801 13029TIP3 H295662 3.074 5.793 4.473 0.0851 -0.1500 1.2535 13030TIP3 OH295663 8.945 0.926 2.938 -0.2905 -0.3051 0.2295 13030TIP3 H195664 8.972 0.963 2.853 4.0807 -4.6047 -0.7075 13030TIP3 H295665 9.012 0.955 2.999 -0.6369 -1.1505 1.0289 13031TIP3 OH295666 9.299 3.774 12.735 0.6203 0.0506 -0.4773 13031TIP3 H195667 9.328 3.731 12.816 1.7194 2.9693 0.7924 13031TIP3 H295668 9.236 3.840 12.764 0.0425 0.2972 -2.1841 13032TIP3 OH295669 10.375 8.058 2.368 -0.3835 -0.1964 0.0482 13032TIP3 H195670 10.396 8.147 2.396 -0.4736 0.3225 -1.4580 13032TIP3 H295671 10.298 8.034 2.419 0.3161 0.1352 1.3047 13033TIP3 OH295672 3.307 9.039 0.260 0.1999 0.0758 0.2878 13033TIP3 H195673 3.264 9.072 0.181 -1.2240 -1.1544 0.5021 13033TIP3 H295674 3.258 9.077 0.332 -1.2319 -2.0587 0.5405 13034TIP3 OH295675 11.405 5.543 9.901 -0.1012 -0.2898 0.5380 13034TIP3 H195676 11.421 5.520 9.993 -2.2346 -0.2887 0.9636 13034TIP3 H295677 11.378 5.461 9.860 0.0583 -0.1318 0.1137 13035TIP3 OH295678 6.318 11.072 10.927 0.2469 0.0776 0.1124 13035TIP3 H195679 6.386 11.076 10.995 1.2326 0.3007 -0.8562 13035TIP3 H295680 6.285 10.982 10.932 -0.5659 0.4379 1.6943 13036TIP3 OH295681 2.931 9.820 4.126 0.0673 0.3636 -0.5679 13036TIP3 H195682 2.999 9.794 4.065 -0.6291 -2.3886 -0.3501 13036TIP3 H295683 2.868 9.869 4.073 -0.6719 -2.1922 -2.2381 13037TIP3 OH295684 10.127 9.085 0.057 0.1247 -0.0117 0.3591 13037TIP3 H195685 10.050 9.100 0.112 -0.2329 -1.5950 0.3331 13037TIP3 H295686 10.163 9.002 0.089 1.2877 0.2410 -0.2513 13038TIP3 OH295687 11.329 3.606 12.470 -0.0125 -0.0693 0.5649 13038TIP3 H195688 11.390 3.677 12.453 0.8984 -0.9070 0.2782 13038TIP3 H295689 11.300 3.620 12.560 0.5671 0.3610 0.6867 13039TIP3 OH295690 2.889 11.185 12.015 -0.0096 -0.0504 -0.1583 13039TIP3 H195691 2.896 11.263 11.960 0.7443 -1.0907 -1.5764 13039TIP3 H295692 2.828 11.211 12.085 -0.0015 1.7015 -0.7573 13040TIP3 OH295693 5.411 0.455 3.476 0.4048 -0.2239 -0.1771 13040TIP3 H195694 5.432 0.362 3.471 0.2734 -0.2465 -0.3096 13040TIP3 H295695 5.393 0.471 3.569 0.8257 -0.2431 -0.0879 13041TIP3 OH295696 10.916 10.618 8.864 -0.2070 -0.2526 0.1811 13041TIP3 H195697 11.000 10.663 8.875 0.0135 -0.4785 -0.5363 13041TIP3 H295698 10.940 10.526 8.852 -0.4564 -0.1165 -1.5011 13042TIP3 OH295699 0.148 7.307 8.551 0.2076 0.6966 0.0572 13042TIP3 H195700 0.056 7.286 8.571 -0.0579 1.6620 -0.0703 13042TIP3 H295701 0.191 7.222 8.542 -0.7675 0.2225 -0.2889 13043TIP3 OH295702 10.712 6.370 3.394 -0.1974 -0.0657 0.7609 13043TIP3 H195703 10.647 6.401 3.456 0.6777 0.3912 1.4810 13043TIP3 H295704 10.782 6.436 3.398 -0.4054 0.3191 -1.2046 13044TIP3 OH295705 2.288 2.654 10.219 -0.7902 0.0624 -0.7556 13044TIP3 H195706 2.336 2.727 10.180 -1.4731 0.3736 -1.0255 13044TIP3 H295707 2.355 2.605 10.266 -0.5540 1.7454 0.7804 13045TIP3 OH295708 6.030 9.267 13.146 0.0196 0.0655 0.9188 13045TIP3 H195709 6.089 9.324 13.098 -1.3302 -1.4676 -2.9664 13045TIP3 H295710 6.066 9.179 13.134 -1.0638 -0.5014 1.6214 13046TIP3 OH295711 4.482 0.668 8.252 0.1086 0.2530 -0.1790 13046TIP3 H195712 4.447 0.630 8.331 1.6787 0.8926 0.8896 13046TIP3 H295713 4.410 0.665 8.189 -1.1859 -0.2489 1.2660 13047TIP3 OH295714 2.998 3.762 0.226 -0.2461 0.3826 0.0041 13047TIP3 H195715 2.931 3.824 0.196 0.3610 1.2506 0.3829 13047TIP3 H295716 3.063 3.762 0.156 -0.7273 -0.6160 -0.4565 13048TIP3 OH295717 4.402 7.428 10.700 -0.0806 0.2290 0.5922 13048TIP3 H195718 4.427 7.359 10.638 -0.9414 1.2421 -0.9711 13048TIP3 H295719 4.451 7.504 10.671 -0.9073 0.8582 0.8088 13049TIP3 OH295720 2.527 3.851 12.904 -0.5289 0.5219 -0.4218 13049TIP3 H195721 2.532 3.788 12.833 0.0216 -2.6798 2.2248 13049TIP3 H295722 2.433 3.871 12.912 -0.5472 1.3805 -2.2945 13050TIP3 OH295723 9.386 5.390 10.761 -0.6540 0.1613 0.0798 13050TIP3 H195724 9.450 5.400 10.690 -2.9798 1.3487 -1.9830 13050TIP3 H295725 9.338 5.311 10.738 -0.6966 -0.1021 1.0194 13051TIP3 OH295726 3.823 6.955 10.289 0.3283 -0.7123 -0.4416 13051TIP3 H195727 3.779 6.969 10.205 -0.9090 0.3878 0.3525 13051TIP3 H295728 3.904 7.006 10.283 1.1129 -2.0234 -1.5749 13052TIP3 OH295729 9.989 9.287 1.466 -0.1483 -0.5416 0.2631 13052TIP3 H195730 10.060 9.305 1.529 1.8913 -0.5046 -1.9032 13052TIP3 H295731 9.966 9.195 1.482 0.8355 -0.7458 0.6102 13053TIP3 OH295732 6.535 1.580 10.999 -0.0927 0.1398 0.1467 13053TIP3 H195733 6.560 1.672 11.004 1.2290 -0.2218 0.7068 13053TIP3 H295734 6.614 1.532 11.024 -0.9366 -1.1343 0.4943 13054TIP3 OH295735 4.633 10.216 12.962 -0.2274 0.3510 -0.1699 13054TIP3 H195736 4.636 10.120 12.963 2.2240 0.3551 0.4731 13054TIP3 H295737 4.667 10.242 13.047 0.8839 1.7729 -0.9964 13055TIP3 OH295738 1.171 7.700 10.216 -0.7727 -0.2146 -0.4419 13055TIP3 H195739 1.203 7.667 10.133 -2.9434 0.7186 -1.7212 13055TIP3 H295740 1.189 7.794 10.213 1.5739 -0.4817 1.3859 13056TIP3 OH295741 5.217 6.273 2.785 -0.1512 0.0441 0.4294 13056TIP3 H195742 5.182 6.230 2.863 -2.6862 -2.2808 -1.8032 13056TIP3 H295743 5.301 6.228 2.770 -0.6321 -0.9839 0.6801 13057TIP3 OH295744 3.378 6.272 1.483 -0.0915 0.2631 0.3733 13057TIP3 H195745 3.373 6.366 1.466 -0.7384 0.5077 1.7704 13057TIP3 H295746 3.472 6.252 1.482 0.0063 0.7324 -0.8358 13058TIP3 OH295747 5.128 11.352 0.573 0.0423 0.6617 -0.1933 13058TIP3 H195748 5.099 11.329 0.485 -0.7136 -2.6993 0.7722 13058TIP3 H295749 5.049 11.352 0.626 0.6518 1.0945 0.7472 13059TIP3 OH295750 4.245 7.182 8.722 -0.2181 -0.1546 0.4964 13059TIP3 H195751 4.185 7.212 8.790 2.4350 0.2050 2.8259 13059TIP3 H295752 4.280 7.262 8.683 -0.2647 -0.3459 0.0523 13060TIP3 OH295753 11.506 3.869 9.792 -0.6863 0.1748 0.6503 13060TIP3 H195754 11.419 3.910 9.788 -1.7695 -2.0548 -2.2644 13060TIP3 H295755 11.551 3.900 9.713 -0.0074 -1.0259 0.5419 13061TIP3 OH295756 1.719 4.980 10.502 -0.2439 -0.3305 -0.6330 13061TIP3 H195757 1.793 4.922 10.522 -1.3865 -1.5228 0.3910 13061TIP3 H295758 1.734 5.058 10.555 0.5758 -0.2951 -0.9037 13062TIP3 OH295759 10.372 2.715 11.544 -0.4882 0.2399 -0.4444 13062TIP3 H195760 10.455 2.730 11.499 1.7139 -1.3538 2.6876 13062TIP3 H295761 10.398 2.685 11.631 -4.4027 0.9069 1.1389 13063TIP3 OH295762 2.670 5.394 0.026 -0.3899 -0.4576 -0.1802 13063TIP3 H195763 2.611 5.426 -0.043 0.8058 -0.4150 -1.2156 13063TIP3 H295764 2.634 5.308 0.050 -1.3403 -0.0839 -0.1962 13064TIP3 OH295765 0.360 10.274 3.499 -0.4109 0.2538 0.2956 13064TIP3 H195766 0.342 10.354 3.449 1.2301 -0.3410 -1.3616 13064TIP3 H295767 0.375 10.207 3.432 -0.7338 -1.2135 1.6429 13065TIP3 OH295768 2.241 4.965 12.059 0.2538 0.0956 0.0634 13065TIP3 H195769 2.316 5.023 12.050 1.6128 -1.3736 1.3145 13065TIP3 H295770 2.263 4.908 12.133 -0.8840 -2.1875 -1.2332 13066TIP3 OH295771 6.054 1.399 2.599 0.4770 -0.2936 -0.0465 13066TIP3 H195772 6.092 1.340 2.665 -0.3634 -0.9785 -0.1485 13066TIP3 H295773 6.039 1.342 2.523 -0.5241 0.0050 -0.0819 13067TIP3 OH295774 3.414 6.120 11.640 0.0993 -0.4492 0.1699 13067TIP3 H195775 3.412 6.213 11.664 -0.8886 0.1539 -1.9926 13067TIP3 H295776 3.461 6.078 11.711 -0.2693 1.5620 1.6980 13068TIP3 OH295777 2.445 9.281 0.128 0.0151 0.6284 0.0660 13068TIP3 H195778 2.516 9.217 0.133 0.3135 1.0063 0.9441 13068TIP3 H295779 2.369 9.235 0.163 0.0478 0.5155 -0.0101 13069TIP3 OH295780 5.300 7.794 2.365 0.0834 0.1491 0.4296 13069TIP3 H195781 5.341 7.873 2.401 0.3969 0.5795 -0.8095 13069TIP3 H295782 5.325 7.794 2.272 -0.2080 -1.2212 0.3202 13070TIP3 OH295783 3.922 9.096 13.406 -0.8342 -0.2014 -0.6545 13070TIP3 H195784 3.999 9.118 13.458 1.1451 0.2713 -3.5205 13070TIP3 H295785 3.876 9.029 13.456 1.2871 -0.2871 1.2926 13071TIP3 OH295786 7.935 9.538 9.793 -0.2887 0.4038 -0.6034 13071TIP3 H195787 7.930 9.464 9.732 -1.0685 1.6196 -2.0860 13071TIP3 H295788 7.980 9.606 9.743 0.6263 0.8854 0.8208 13072TIP3 OH295789 8.620 3.124 1.480 -0.6071 0.3936 0.2624 13072TIP3 H195790 8.541 3.095 1.434 -1.2028 1.1548 0.7879 13072TIP3 H295791 8.677 3.047 1.479 -0.9840 0.1077 -0.9108 13073TIP3 OH295792 4.032 0.275 9.196 -0.3601 0.3603 -0.4127 13073TIP3 H195793 3.979 0.345 9.157 -1.4758 -0.0924 0.2406 13073TIP3 H295794 4.067 0.313 9.277 0.0097 0.5429 -0.6592 13074TIP3 OH295795 2.674 8.749 10.524 0.0741 -0.0873 -0.0593 13074TIP3 H195796 2.734 8.750 10.599 -0.7387 0.2539 0.6069 13074TIP3 H295797 2.607 8.686 10.549 0.2652 -0.6381 -0.8971 13075TIP3 OH295798 2.523 4.824 0.041 0.2162 0.2542 0.4031 13075TIP3 H195799 2.454 4.858 -0.016 1.5006 -0.8128 -1.8997 13075TIP3 H295800 2.484 4.747 0.082 -1.6514 2.5030 3.2891 13076TIP3 OH295801 0.728 6.905 11.763 0.2361 -0.3168 0.1928 13076TIP3 H195802 0.759 6.910 11.853 -0.8589 -1.5164 0.6605 13076TIP3 H295803 0.657 6.969 11.759 0.9157 0.4433 -0.1181 13077TIP3 OH295804 9.559 4.651 11.568 0.1721 0.0182 -0.0319 13077TIP3 H195805 9.637 4.699 11.539 0.8304 -0.3220 1.0860 13077TIP3 H295806 9.513 4.713 11.624 -0.7364 0.4502 -1.2390 13078TIP3 OH295807 0.263 7.395 13.047 0.0452 0.1204 -0.4883 13078TIP3 H195808 0.309 7.319 13.082 -1.2243 -1.4323 -2.0557 13078TIP3 H295809 0.296 7.406 12.958 -0.8150 0.5079 -0.7791 13079TIP3 OH295810 2.496 1.001 11.508 0.0170 0.1052 0.2905 13079TIP3 H195811 2.405 1.029 11.506 -0.5003 -1.3248 1.7329 13079TIP3 H295812 2.492 0.906 11.512 1.5810 0.0130 0.3084 13080TIP3 OH295813 0.017 8.120 10.109 -0.0386 0.0628 -0.0683 13080TIP3 H195814 -0.004 8.133 10.017 -0.8011 0.4858 0.1574 13080TIP3 H295815 0.110 8.099 10.110 0.2914 1.3787 -0.8316 13081TIP3 OH295816 9.393 2.248 9.688 0.2329 -0.8548 -0.4487 13081TIP3 H195817 9.400 2.244 9.593 -1.5431 -0.8443 -0.6081 13081TIP3 H295818 9.389 2.156 9.715 -1.0799 -0.8474 -0.5669 13082TIP3 OH295819 11.393 7.566 13.112 -0.5112 0.2350 -0.4602 13082TIP3 H195820 11.370 7.623 13.186 0.8097 1.6825 -1.1123 13082TIP3 H295821 11.309 7.529 13.084 -1.1877 0.5381 1.0320 13083TIP3 OH295822 11.292 5.493 8.862 -0.2533 -0.3891 -0.2465 13083TIP3 H195823 11.375 5.510 8.907 1.5090 -2.1264 -2.5784 13083TIP3 H295824 11.272 5.575 8.817 1.1459 -0.4425 -1.0115 13084TIP3 OH295825 7.886 9.704 9.322 -0.2298 0.3453 0.4544 13084TIP3 H195826 7.827 9.688 9.249 -0.2756 0.8364 0.3836 13084TIP3 H295827 7.901 9.798 9.322 -0.4523 0.3896 1.2477 13085TIP3 OH295828 7.199 8.671 13.254 -0.0418 -0.5369 -0.2189 13085TIP3 H195829 7.149 8.643 13.330 0.3017 -0.5333 0.0094 13085TIP3 H295830 7.155 8.751 13.225 0.2179 -0.1700 0.3746 13086TIP3 OH295831 6.417 7.566 10.172 0.0829 -0.0218 0.7262 13086TIP3 H195832 6.456 7.652 10.190 1.8458 -0.5813 -0.1651 13086TIP3 H295833 6.384 7.574 10.082 1.1525 -0.5513 0.2695 13087TIP3 OH295834 1.672 9.001 2.005 0.2632 -0.4891 -0.2111 13087TIP3 H195835 1.652 8.908 1.998 0.5895 -0.5984 0.2494 13087TIP3 H295836 1.768 9.005 2.000 0.3831 -0.3563 1.4794 13088TIP3 OH295837 6.493 6.413 9.334 -0.1041 -0.0864 0.0664 13088TIP3 H195838 6.457 6.341 9.386 -0.6430 -0.6229 -1.0314 13088TIP3 H295839 6.576 6.380 9.301 -0.9224 -0.6893 -1.4562 13089TIP3 OH295840 4.702 6.713 1.496 -0.2493 -0.0017 0.0269 13089TIP3 H195841 4.710 6.629 1.541 -3.7601 -0.4526 0.0985 13089TIP3 H295842 4.678 6.690 1.406 -2.1804 0.8566 0.2779 13090TIP3 OH295843 10.679 7.419 3.734 0.1844 0.2584 0.4239 13090TIP3 H195844 10.644 7.364 3.804 -0.5395 1.6467 1.1928 13090TIP3 H295845 10.605 7.473 3.707 0.9784 1.1715 0.0174 13091TIP3 OH295846 5.220 4.698 9.690 0.1446 0.4487 -0.2142 13091TIP3 H195847 5.272 4.720 9.768 -0.4229 -0.9631 0.5877 13091TIP3 H295848 5.229 4.603 9.681 -1.2705 0.3535 -0.7992 13092TIP3 OH295849 5.089 4.741 10.140 -0.5139 0.2961 -0.4221 13092TIP3 H195850 5.071 4.737 10.234 0.0446 -2.5222 -0.3381 13092TIP3 H295851 5.015 4.696 10.099 -0.1765 0.4529 -1.2323 13093TIP3 OH295852 3.719 0.148 9.240 0.1766 0.5502 -0.1878 13093TIP3 H195853 3.802 0.162 9.194 0.3177 -1.2110 -0.5332 13093TIP3 H295854 3.728 0.062 9.280 -1.3358 0.5074 0.1296 13094TIP3 OH295855 1.890 5.707 10.665 -0.0039 0.3420 -0.4829 13094TIP3 H195856 1.797 5.717 10.682 0.1788 0.3048 0.6447 13094TIP3 H295857 1.902 5.613 10.649 -0.1369 0.3218 -0.4619 13095TIP3 OH295858 1.457 3.107 11.554 0.0686 -0.1543 -0.0370 13095TIP3 H195859 1.456 3.195 11.592 0.7906 0.0243 -0.4217 13095TIP3 H295860 1.393 3.058 11.606 -0.5631 0.6735 -0.0072 13096TIP3 OH295861 3.733 5.652 12.488 0.4104 -0.3706 -0.4521 13096TIP3 H195862 3.807 5.594 12.467 0.5283 0.0938 -1.3750 13096TIP3 H295863 3.769 5.740 12.478 -0.1754 -0.1415 -0.5570 13097TIP3 OH295864 3.451 1.077 3.005 0.0959 -0.2352 0.1024 13097TIP3 H195865 3.462 1.017 2.931 0.3298 0.7464 -0.6793 13097TIP3 H295866 3.492 1.032 3.079 1.3019 -0.5451 -0.7251 13098TIP3 OH295867 4.312 4.887 13.361 -0.1854 0.3737 0.1822 13098TIP3 H195868 4.258 4.964 13.381 0.2196 0.4856 0.9001 13098TIP3 H295869 4.373 4.917 13.294 1.3903 1.3356 1.9700 13099TIP3 OH295870 0.131 8.786 9.650 -0.2080 0.1817 -0.5928 13099TIP3 H195871 0.057 8.806 9.594 -2.3795 0.4091 2.1309 13099TIP3 H295872 0.159 8.871 9.684 1.3679 0.1000 -1.6071 13100TIP3 OH295873 0.296 7.288 2.331 0.0708 0.2960 0.0812 13100TIP3 H195874 0.376 7.340 2.324 -0.8017 1.6255 -0.3259 13100TIP3 H295875 0.292 7.238 2.250 0.1419 0.7318 -0.1880 13101TIP3 OH295876 9.055 9.576 11.595 -0.2713 0.2667 0.1806 13101TIP3 H195877 9.031 9.483 11.586 -1.2492 0.6589 -2.0211 13101TIP3 H295878 9.065 9.589 11.689 -1.9906 -1.6301 0.7079 13102TIP3 OH295879 6.915 6.616 9.948 0.6075 -0.1245 -0.2793 13102TIP3 H195880 6.909 6.651 10.037 1.2196 -0.6712 -0.0232 13102TIP3 H295881 6.983 6.669 9.906 0.8106 -0.3246 -0.2048 13103TIP3 OH295882 5.745 2.073 13.074 0.2964 0.2161 0.1448 13103TIP3 H195883 5.758 2.013 13.148 -2.9270 -1.2139 -0.3067 13103TIP3 H295884 5.773 2.022 12.998 0.2015 0.3297 0.0340 13104TIP3 OH295885 0.263 11.246 0.764 0.1718 0.1509 -0.4623 13104TIP3 H195886 0.270 11.175 0.700 0.2102 -1.9593 1.7487 13104TIP3 H295887 0.199 11.307 0.727 -0.6265 -1.5532 -1.9878 13105TIP3 OH295888 4.020 11.557 12.649 0.3706 0.2716 0.1557 13105TIP3 H195889 4.064 11.570 12.564 0.3833 1.3316 0.3081 13105TIP3 H295890 4.043 11.635 12.699 1.9499 -1.1994 1.8577 13106TIP3 OH295891 5.218 7.159 9.256 0.1135 -0.6038 -0.7614 13106TIP3 H195892 5.209 7.253 9.272 -0.2528 -0.7952 0.2767 13106TIP3 H295893 5.285 7.152 9.189 1.6138 0.3161 0.5654 13107TIP3 OH295894 0.663 7.458 13.349 0.6617 0.7008 0.2206 13107TIP3 H195895 0.590 7.482 13.406 0.1503 -1.3612 0.5151 13107TIP3 H295896 0.636 7.486 13.262 -0.0085 0.9147 0.4941 13108TIP3 OH295897 4.456 4.457 11.912 0.1867 0.1055 0.4335 13108TIP3 H195898 4.408 4.519 11.858 1.6720 1.0908 0.1740 13108TIP3 H295899 4.491 4.510 11.984 -0.6398 -0.9352 1.6570 13109TIP3 OH295900 1.965 3.423 0.065 0.4153 0.4115 -0.0437 13109TIP3 H195901 2.055 3.399 0.088 1.1514 2.1165 -0.9917 13109TIP3 H295902 1.967 3.434 -0.030 -0.6932 0.9283 -0.0146 13110TIP3 OH295903 0.262 7.062 9.744 -0.6762 -0.5443 0.3149 13110TIP3 H195904 0.357 7.054 9.739 -0.5155 0.1962 1.6972 13110TIP3 H295905 0.232 6.975 9.770 -0.2535 -0.4946 1.0108 13111TIP3 OH295906 5.076 6.672 9.946 0.2820 0.1739 0.1611 13111TIP3 H195907 5.073 6.651 10.040 -1.4554 -1.6556 -0.2350 13111TIP3 H295908 5.168 6.693 9.929 1.6342 -3.8672 1.4307 13112TIP3 OH295909 5.074 11.180 0.035 0.4939 0.2086 0.0853 13112TIP3 H195910 5.113 11.124 0.102 -0.3369 -0.3332 0.1296 13112TIP3 H295911 5.149 11.215 -0.014 1.0620 -0.1572 0.6803 13113TIP3 OH295912 4.416 7.070 2.875 -0.3400 0.1954 -0.3536 13113TIP3 H195913 4.484 7.050 2.811 0.3531 0.7224 0.2077 13113TIP3 H295914 4.462 7.077 2.958 -1.2020 -0.2460 0.1771 13114TIP3 OH295915 6.787 3.907 13.610 0.2862 0.6278 0.7921 13114TIP3 H195916 6.876 3.875 13.596 0.9971 2.7300 0.0503 13114TIP3 H295917 6.762 3.945 13.526 -0.9149 0.9570 1.2810 13115TIP3 OH295918 8.377 0.521 2.490 -0.2066 0.6053 -0.2216 13115TIP3 H195919 8.345 0.610 2.476 -1.5443 0.0843 -0.5818 13115TIP3 H295920 8.427 0.527 2.572 -0.2451 1.6834 -0.2567 13116TIP3 OH295921 1.341 2.888 10.941 0.0896 0.0858 0.0583 13116TIP3 H195922 1.397 2.873 10.865 0.9799 -0.3373 0.7850 13116TIP3 H295923 1.348 2.982 10.958 -0.3159 0.2261 -0.5322 13117TIP3 OH295924 4.049 4.653 11.143 -0.5264 -0.0575 0.3528 13117TIP3 H195925 3.987 4.581 11.127 1.4629 -1.8001 -0.0297 13117TIP3 H295926 4.126 4.630 11.091 -0.1591 2.9347 -0.6093 13118TIP3 OH295927 4.159 9.043 2.536 -1.0170 -0.1872 -0.0783 13118TIP3 H195928 4.218 9.053 2.461 -1.9204 -0.7014 -0.8758 13118TIP3 H295929 4.124 9.131 2.551 1.0580 0.4648 1.3774 13119TIP3 OH295930 5.410 4.326 8.622 0.2553 -0.2367 0.4284 13119TIP3 H195931 5.392 4.352 8.713 -3.7320 -0.8561 -0.0025 13119TIP3 H295932 5.386 4.403 8.570 2.3353 0.0441 -0.1982 13120TIP3 OH295933 6.303 1.039 11.145 0.1833 0.5912 -0.0910 13120TIP3 H195934 6.371 0.978 11.174 0.2523 0.2106 -1.0223 13120TIP3 H295935 6.222 1.002 11.180 0.2515 0.0634 -0.4701 13121TIP3 OH295936 2.282 8.618 11.852 -0.2106 -0.0193 -0.6142 13121TIP3 H195937 2.254 8.528 11.869 0.3077 -0.4526 -1.9629 13121TIP3 H295938 2.203 8.662 11.820 -0.7760 0.3707 1.1558 13122TIP3 OH295939 2.691 4.006 10.374 -0.0397 0.1461 0.1990 13122TIP3 H195940 2.605 4.043 10.393 -0.5336 0.2672 -1.9803 13122TIP3 H295941 2.748 4.082 10.361 0.2104 0.0707 0.8093 13123TIP3 OH295942 5.533 7.679 10.736 -0.0380 -0.3728 -0.3771 13123TIP3 H195943 5.485 7.762 10.729 0.5582 0.0369 0.2651 13123TIP3 H295944 5.465 7.612 10.735 -0.7367 0.2377 1.5978 13124TIP3 OH295945 3.557 9.549 1.006 0.3209 0.2576 0.0910 13124TIP3 H195946 3.617 9.591 1.066 -0.6078 0.2456 1.0570 13124TIP3 H295947 3.583 9.456 1.007 0.2505 0.2421 0.5479 13125TIP3 OH295948 5.540 7.878 13.018 0.5594 0.2681 -0.1439 13125TIP3 H195949 5.579 7.950 13.068 0.4025 0.1631 0.1312 13125TIP3 H295950 5.475 7.840 13.077 1.7949 -1.1621 0.3561 13126TIP3 OH295951 4.512 9.427 2.720 0.2503 -0.2889 -0.0899 13126TIP3 H195952 4.588 9.445 2.665 1.3258 1.0529 1.7178 13126TIP3 H295953 4.509 9.500 2.781 -1.3425 -1.3289 1.1616 13127TIP3 OH295954 4.571 5.598 9.175 0.4732 0.0807 -0.5872 13127TIP3 H195955 4.623 5.676 9.192 -0.3044 0.6223 -0.6206 13127TIP3 H295956 4.522 5.619 9.095 -0.2880 -0.1371 -0.1961 13128TIP3 OH295957 0.628 8.910 3.073 0.2230 0.6997 0.0257 13128TIP3 H195958 0.632 9.005 3.063 -2.1890 0.8791 0.2586 13128TIP3 H295959 0.535 8.889 3.069 0.6618 -1.6139 0.5057 13129TIP3 OH295960 4.982 0.712 12.906 -0.1234 -0.6013 -0.3527 13129TIP3 H195961 4.931 0.632 12.921 0.3869 -0.6689 1.1706 13129TIP3 H295962 4.928 0.763 12.846 -4.2643 1.2437 4.2430 13130TIP3 OH295963 0.081 9.333 0.627 0.1741 0.0007 0.1378 13130TIP3 H195964 0.032 9.340 0.709 1.0193 0.0703 0.6462 13130TIP3 H295965 0.115 9.421 0.612 -0.6296 0.1710 -0.7060 13131TIP3 OH295966 3.268 9.411 0.594 0.2131 -0.0749 0.4156 13131TIP3 H195967 3.224 9.460 0.525 -0.5256 1.2182 1.7460 13131TIP3 H295968 3.220 9.433 0.674 1.8351 -0.4715 1.5571 13132TIP3 OH295969 0.902 6.068 10.295 0.4339 0.3383 -0.0124 13132TIP3 H195970 0.855 6.122 10.358 -0.0006 0.3171 -0.3103 13132TIP3 H295971 0.970 6.126 10.260 1.1925 0.1096 1.0395 13133TIP3 OH295972 9.127 3.970 12.848 -0.2231 -0.0076 -0.2610 13133TIP3 H195973 9.174 3.991 12.929 1.6487 0.5952 -1.4195 13133TIP3 H295974 9.112 4.056 12.807 -0.0209 -0.3636 -1.1105 13134TIP3 OH295975 1.994 3.145 12.096 0.2189 -0.0548 0.2891 13134TIP3 H195976 2.046 3.074 12.058 1.7382 0.5656 1.0940 13134TIP3 H295977 2.030 3.225 12.057 -0.2410 0.3811 0.7393 13135TIP3 OH295978 2.162 1.311 2.295 -0.5658 0.1859 -0.7909 13135TIP3 H195979 2.161 1.384 2.234 -1.7546 0.8663 -0.0003 13135TIP3 H295980 2.081 1.265 2.279 -0.8647 0.3363 0.2015 13136TIP3 OH295981 0.215 11.624 10.607 0.0004 -0.0343 -1.1224 13136TIP3 H195982 0.258 11.539 10.596 -1.7143 -0.7934 -2.2861 13136TIP3 H295983 0.155 11.612 10.680 -0.4799 0.0701 -1.4937 13137TIP3 OH295984 3.491 6.137 2.577 -0.0221 -0.8513 0.0929 13137TIP3 H195985 3.441 6.204 2.624 0.2222 -0.6095 0.0169 13137TIP3 H295986 3.560 6.187 2.532 0.4887 -1.2139 0.4626 13138TIP3 OH295987 7.888 8.236 10.143 -0.2999 0.2487 -0.2511 13138TIP3 H195988 7.906 8.316 10.094 0.1766 -1.0558 -2.3800 13138TIP3 H295989 7.794 8.238 10.160 -0.1375 1.6710 0.5750 13139TIP3 OH295990 5.308 8.082 13.187 -0.2316 0.4512 0.1328 13139TIP3 H195991 5.309 7.986 13.182 -0.7364 0.4606 -0.2477 13139TIP3 H295992 5.371 8.103 13.255 -1.5381 -0.2494 1.6113 13140TIP3 OH295993 4.135 4.605 11.398 -0.1782 0.2000 0.6405 13140TIP3 H195994 4.109 4.676 11.457 -0.0573 0.7704 0.0244 13140TIP3 H295995 4.092 4.626 11.315 -0.9030 -0.9574 0.6987 13141TIP3 OH295996 2.542 1.516 0.330 -0.1266 -0.3652 0.3403 13141TIP3 H195997 2.568 1.605 0.307 1.2556 -0.3073 1.9756 13141TIP3 H295998 2.467 1.526 0.388 -1.3695 -0.3998 -1.1714 13142TIP3 OH295999 10.725 9.868 11.693 0.4421 0.5042 0.0979 13142TIP3 H196000 10.726 9.941 11.756 1.9637 0.3196 0.3442 13142TIP3 H296001 10.689 9.906 11.613 -0.1472 1.1415 0.6559 13143TIP3 OH296002 2.051 8.578 2.982 -0.1106 -0.0003 0.3326 13143TIP3 H196003 2.038 8.563 3.076 0.5211 -2.2663 0.1256 13143TIP3 H296004 2.126 8.523 2.959 0.8129 1.7957 -1.2069 13144TIP3 OH296005 6.887 6.898 12.409 0.1960 0.1690 0.5941 13144TIP3 H196006 6.973 6.939 12.406 -0.4620 1.7758 1.9885 13144TIP3 H296007 6.826 6.969 12.392 -0.8925 -0.8239 0.2063 13145TIP3 OH296008 4.044 3.650 9.465 0.4041 -0.5445 0.0224 13145TIP3 H196009 4.102 3.612 9.531 -0.2341 -0.3698 0.6905 13145TIP3 H296010 4.014 3.576 9.414 0.0613 -0.8131 0.6060 13146TIP3 OH296011 1.257 9.098 9.905 -0.3289 -0.1231 0.7462 13146TIP3 H196012 1.212 9.182 9.901 1.6349 0.9583 0.3283 13146TIP3 H296013 1.279 9.086 9.997 0.0814 0.2301 0.6992 13147TIP3 OH296014 0.968 10.189 1.947 -0.0179 -0.1628 -0.5696 13147TIP3 H196015 1.036 10.250 1.918 0.2486 -0.4112 -0.4678 13147TIP3 H296016 1.003 10.149 2.027 -0.9313 0.8501 0.3724 13148TIP3 OH296017 2.087 10.796 0.539 0.2119 0.3132 0.3729 13148TIP3 H196018 2.051 10.838 0.461 1.7297 -1.0266 -1.1457 13148TIP3 H296019 2.176 10.830 0.546 0.1696 0.2390 1.3900 13149TIP3 OH296020 0.972 7.192 9.614 0.0151 0.0161 -0.1193 13149TIP3 H196021 0.881 7.212 9.596 0.5941 1.4971 -1.6204 13149TIP3 H296022 0.996 7.249 9.686 0.1359 0.7106 -0.6992 13150TIP3 OH296023 3.837 6.276 1.396 0.2781 0.6259 0.0577 13150TIP3 H196024 3.920 6.228 1.399 -0.0336 0.1210 1.6334 13150TIP3 H296025 3.829 6.306 1.306 2.9890 2.1258 0.2292 13151TIP3 OH296026 5.176 6.925 11.755 -0.4455 -0.0787 -0.0872 13151TIP3 H196027 5.199 6.833 11.741 0.6082 0.3587 -1.5160 13151TIP3 H296028 5.087 6.933 11.723 0.2023 -0.1893 -2.0673 13152TIP3 OH296029 1.335 7.664 3.029 0.1291 -0.3779 -0.1591 13152TIP3 H196030 1.272 7.715 2.979 1.2109 -0.2962 -1.4983 13152TIP3 H296031 1.304 7.574 3.022 -0.5707 -0.1916 0.3615 13153TIP3 OH296032 9.528 6.684 11.974 0.3200 0.2851 0.4023 13153TIP3 H196033 9.509 6.617 12.040 -1.0411 0.0815 -0.1769 13153TIP3 H296034 9.601 6.648 11.923 0.2777 -0.2867 0.7441 13154TIP3 OH296035 6.117 9.011 8.727 0.1005 -0.0896 -0.1603 13154TIP3 H196036 6.153 9.092 8.762 -0.1504 0.3055 -0.7812 13154TIP3 H296037 6.096 9.033 8.636 -2.6075 0.0347 0.4053 13155TIP3 OH296038 10.082 6.533 9.544 -0.0227 -0.2097 -0.1464 13155TIP3 H196039 10.097 6.476 9.468 -0.6772 1.2391 -1.4334 13155TIP3 H296040 9.988 6.529 9.559 -0.4056 1.9397 -1.5115 13156TIP3 OH296041 4.804 4.612 3.337 0.0288 -0.3144 0.2310 13156TIP3 H196042 4.796 4.646 3.248 -0.4079 -1.7579 -0.3138 13156TIP3 H296043 4.777 4.521 3.330 1.3060 -0.8394 1.5852 13157TIP3 OH296044 0.831 8.513 12.172 0.3991 -0.0172 -0.0642 13157TIP3 H196045 0.911 8.552 12.206 -0.3074 0.1444 1.5073 13157TIP3 H296046 0.831 8.535 12.079 0.4987 2.9645 0.5426 13158TIP3 OH296047 7.951 11.419 2.029 0.1540 0.8815 0.0649 13158TIP3 H196048 7.878 11.361 2.008 0.4049 0.9111 -0.9212 13158TIP3 H296049 8.010 11.366 2.083 0.3034 0.2577 -0.6920 13159TIP3 OH296050 10.838 2.069 0.131 -0.8517 -0.0115 -0.2147 13159TIP3 H196051 10.930 2.042 0.122 -0.6927 0.4728 -0.0897 13159TIP3 H296052 10.795 2.031 0.054 -0.3377 0.6257 -0.8302 13160TIP3 OH296053 1.917 2.350 4.968 -0.5464 0.4060 0.0182 13160TIP3 H196054 1.875 2.266 4.988 -0.7665 0.7143 0.9388 13160TIP3 H296055 1.854 2.416 4.999 -0.9119 0.9461 -1.7682 13161TIP3 OH296056 5.487 6.836 9.587 0.4193 -0.4620 -0.4976 13161TIP3 H196057 5.446 6.907 9.537 1.0526 0.0675 -0.2953 13161TIP3 H296058 5.547 6.795 9.525 0.4992 -0.4238 -0.4461 13162TIP3 OH296059 10.498 6.934 13.584 -0.6820 -0.1729 0.3252 13162TIP3 H196060 10.458 7.017 13.610 -0.7836 0.3327 -1.3254 13162TIP3 H296061 10.425 6.881 13.551 -0.2087 0.2940 -1.5652 13163TIP3 OH296062 2.742 10.966 10.879 0.2613 0.1562 -0.3459 13163TIP3 H196063 2.750 10.981 10.785 1.7211 -1.3772 -0.5033 13163TIP3 H296064 2.807 10.899 10.899 -1.0208 -0.6441 1.4976 13164TIP3 OH296065 3.258 10.775 8.443 0.3732 0.4039 -0.2863 13164TIP3 H196066 3.269 10.734 8.529 -2.0876 1.3144 0.5295 13164TIP3 H296067 3.328 10.840 8.439 0.8690 -0.0330 0.7749 13165TIP3 OH296068 5.961 6.028 8.803 -0.1998 0.0672 -0.2721 13165TIP3 H196069 6.022 6.051 8.873 -0.4319 -0.5641 0.1577 13165TIP3 H296070 5.886 6.085 8.816 1.1627 2.4847 -2.1851 13166TIP3 OH296071 6.984 4.697 10.573 0.4001 -0.3331 0.1049 13166TIP3 H196072 6.897 4.730 10.594 0.2099 -0.5516 -0.3349 13166TIP3 H296073 6.970 4.635 10.501 1.0585 0.6551 -0.9180 13167TIP3 OH296074 8.899 0.301 9.871 -0.8154 -0.1489 -0.3074 13167TIP3 H196075 8.958 0.226 9.867 -1.0548 -0.3222 -0.5477 13167TIP3 H296076 8.823 0.276 9.819 -0.5752 0.5434 -1.0091 13168TIP3 OH296077 5.175 5.685 13.566 -0.0937 0.2934 -0.0280 13168TIP3 H196078 5.112 5.630 13.521 -0.7103 -0.3045 1.5168 13168TIP3 H296079 5.257 5.635 13.563 -0.6285 -0.7152 1.2925 13169TIP3 OH296080 7.562 5.777 11.856 -0.5364 -0.0202 0.1433 13169TIP3 H196081 7.657 5.781 11.848 -0.1619 -0.8331 2.9609 13169TIP3 H296082 7.536 5.708 11.796 1.0409 -1.6903 1.2566 13170TIP3 OH296083 6.706 7.979 8.615 -0.2227 -0.0266 0.4922 13170TIP3 H196084 6.685 8.034 8.540 -0.7718 0.1510 0.7678 13170TIP3 H296085 6.778 7.923 8.585 0.9925 1.4640 0.4912 13171TIP3 OH296086 8.787 11.123 11.370 -0.2904 -0.3353 -0.2142 13171TIP3 H196087 8.731 11.161 11.437 1.2884 1.5008 0.1525 13171TIP3 H296088 8.728 11.099 11.299 -1.6601 0.3759 0.6553 13172TIP3 OH296089 9.373 9.518 13.143 -0.0883 0.1606 0.0528 13172TIP3 H196090 9.352 9.535 13.051 1.2429 -2.2411 -0.8037 13172TIP3 H296091 9.319 9.579 13.192 -0.4843 1.8692 -2.3261 13173TIP3 OH296092 6.870 1.952 9.234 -0.3242 -0.1948 -0.0508 13173TIP3 H196093 6.907 1.906 9.159 0.8824 -0.1458 0.4903 13173TIP3 H296094 6.929 2.026 9.248 -1.5305 0.8086 -0.1275 13174TIP3 OH296095 6.205 6.459 11.782 0.4623 -0.0661 -0.1341 13174TIP3 H196096 6.251 6.376 11.800 4.0307 1.1258 -2.6616 13174TIP3 H296097 6.151 6.440 11.705 0.7994 -0.2208 -0.3357 13175TIP3 OH296098 6.906 7.481 9.086 -0.2053 0.0569 -0.3572 13175TIP3 H196099 6.911 7.446 8.997 0.2064 -0.3043 -0.1949 13175TIP3 H296100 6.851 7.418 9.133 -2.1871 1.3311 -0.8577 13176TIP3 OH296101 6.225 5.128 2.709 -0.1799 -0.0292 -0.0987 13176TIP3 H196102 6.212 5.213 2.668 -0.7027 0.3562 0.8231 13176TIP3 H296103 6.315 5.103 2.687 -0.1426 0.5926 -0.6631 13177TIP3 OH296104 7.347 0.467 12.896 0.2587 -0.2391 -0.3508 13177TIP3 H196105 7.332 0.392 12.838 -0.0603 -2.0287 1.9224 13177TIP3 H296106 7.343 0.543 12.838 1.7370 -2.0000 -2.9693 13178TIP3 OH296107 8.972 4.957 9.013 -0.2794 -0.1178 -0.0265 13178TIP3 H196108 8.968 4.943 9.108 0.5133 0.7913 0.1674 13178TIP3 H296109 8.986 5.052 9.004 -0.3408 -0.1955 -1.0540 13179TIP3 OH296110 4.950 5.987 9.023 -0.1000 -0.2829 -0.2142 13179TIP3 H196111 4.968 6.013 8.932 -2.4959 -0.3250 -0.7513 13179TIP3 H296112 4.972 6.065 9.075 0.8103 -0.0846 -0.8709 13180TIP3 OH296113 9.605 9.019 9.375 -0.1647 0.2984 -0.1662 13180TIP3 H196114 9.675 9.077 9.346 -0.4254 1.1961 0.9392 13180TIP3 H296115 9.590 9.042 9.467 -0.1467 -1.6642 0.3769 13181TIP3 OH296116 7.607 10.569 8.637 0.0083 -0.0264 0.5705 13181TIP3 H196117 7.692 10.592 8.599 -0.1681 1.3839 0.9632 13181TIP3 H296118 7.543 10.591 8.569 -0.0263 -1.5534 0.0877 13182TIP3 OH296119 6.920 11.382 4.001 0.4320 0.1267 0.4510 13182TIP3 H196120 6.886 11.360 3.915 0.0156 -2.0557 1.1176 13182TIP3 H296121 6.863 11.337 4.063 -0.0518 2.6541 1.9860 13183TIP3 OH296122 4.152 6.494 9.297 0.1035 0.4886 0.2976 13183TIP3 H196123 4.084 6.550 9.259 -2.0526 -1.8827 0.4400 13183TIP3 H296124 4.115 6.406 9.294 2.4030 -0.6355 2.1877 13184TIP3 OH296125 1.192 5.145 0.235 -0.1881 0.6057 0.3570 13184TIP3 H196126 1.198 5.136 0.330 -0.6667 -0.2239 0.3143 13184TIP3 H296127 1.265 5.092 0.201 -0.8709 -0.2690 0.2233 13185TIP3 OH296128 2.269 9.232 10.242 0.3685 -0.0191 0.1634 13185TIP3 H196129 2.294 9.145 10.275 1.7382 0.3117 0.0602 13185TIP3 H296130 2.208 9.266 10.307 1.2959 -0.2917 1.1943 13186TIP3 OH296131 8.009 4.482 11.374 0.2605 -0.5850 -0.3140 13186TIP3 H196132 8.085 4.486 11.432 -0.0562 -1.6106 0.1826 13186TIP3 H296133 7.937 4.518 11.426 0.4757 0.8576 -0.9521 13187TIP3 OH296134 8.709 7.969 8.378 0.2577 0.6565 -0.3977 13187TIP3 H196135 8.724 8.063 8.389 -0.1355 0.6780 -0.0230 13187TIP3 H296136 8.768 7.943 8.307 0.1062 1.2607 -0.7534 13188TIP3 OH296137 10.539 3.625 9.210 -0.1751 -0.0554 0.0550 13188TIP3 H196138 10.603 3.556 9.227 -0.4337 -0.1905 0.5108 13188TIP3 H296139 10.548 3.684 9.285 1.4393 1.5016 -1.2616 13189TIP3 OH296140 3.074 6.693 11.776 -0.0412 -0.5369 -0.4493 13189TIP3 H196141 3.139 6.682 11.707 -0.2303 1.1726 -0.9639 13189TIP3 H296142 3.003 6.633 11.752 0.2750 -0.6005 -1.2523 13190TIP3 OH296143 10.966 3.531 13.158 -0.1881 -0.0570 0.4059 13190TIP3 H196144 10.953 3.551 13.065 -1.0644 -0.5153 0.4154 13190TIP3 H296145 11.052 3.568 13.179 -0.8566 1.8549 -0.0691 13191TIP3 OH296146 9.961 1.058 9.562 0.3668 -0.2471 -0.2682 13191TIP3 H196147 10.012 1.139 9.572 0.5756 -0.1740 -1.6936 13191TIP3 H296148 9.894 1.081 9.498 1.1008 -1.5047 -1.5164 13192TIP3 OH296149 5.201 10.526 12.331 0.5163 0.2853 -0.3034 13192TIP3 H196150 5.263 10.538 12.259 -0.4795 0.0968 -1.2154 13192TIP3 H296151 5.150 10.607 12.332 0.0396 -0.0091 -0.2947 13193TIP3 OH296152 4.697 0.143 11.023 0.0780 0.0228 -0.1789 13193TIP3 H196153 4.718 0.226 10.980 -0.2935 0.1729 -0.0772 13193TIP3 H296154 4.743 0.077 10.971 0.5747 0.3141 -0.1146 13194TIP3 OH296155 10.847 4.885 0.868 -0.0169 -0.2770 0.4376 13194TIP3 H196156 10.815 4.804 0.829 1.1308 -1.3993 1.7122 13194TIP3 H296157 10.941 4.872 0.879 0.1286 1.0598 1.0709 13195TIP3 OH296158 10.894 9.729 10.340 -0.4547 0.0109 0.2868 13195TIP3 H196159 10.893 9.635 10.326 0.7521 -0.0490 0.4904 13195TIP3 H296160 10.987 9.753 10.334 -0.9421 1.5915 -2.4436 13196TIP3 OH296161 8.829 8.622 2.233 0.1662 -0.5427 -0.3563 13196TIP3 H196162 8.773 8.620 2.310 1.0174 0.2391 0.3042 13196TIP3 H296163 8.786 8.684 2.174 0.1181 -0.2580 -0.0244 13197TIP3 OH296164 0.244 3.107 9.686 0.3350 0.0717 0.3036 13197TIP3 H196165 0.230 3.152 9.602 -0.2958 -0.2096 0.2509 13197TIP3 H296166 0.328 3.061 9.675 -1.3307 -2.9044 -1.5505 13198TIP3 OH296167 9.444 3.709 10.414 0.1711 0.5969 0.0989 13198TIP3 H196168 9.447 3.628 10.465 1.4445 -0.5165 -1.6199 13198TIP3 H296169 9.529 3.751 10.430 0.5796 0.2431 -1.0505 13199TIP3 OH296170 4.908 4.052 13.415 -0.2662 0.1194 0.5283 13199TIP3 H196171 4.816 4.075 13.424 -0.7646 -1.0010 -1.2454 13199TIP3 H296172 4.914 3.961 13.444 0.1769 0.0248 0.1599 13200TIP3 OH296173 3.575 11.129 13.250 0.0559 0.1225 -0.0318 13200TIP3 H196174 3.579 11.106 13.157 0.9540 1.4218 -0.3380 13200TIP3 H296175 3.649 11.083 13.289 0.5115 0.6878 -0.2240 13201TIP3 OH296176 7.217 6.400 9.493 -0.1428 -0.6255 0.0171 13201TIP3 H196177 7.148 6.389 9.427 -0.2105 -0.0948 -0.0057 13201TIP3 H296178 7.223 6.314 9.536 -1.4303 -0.4550 0.5978 13202TIP3 OH296179 9.071 10.724 0.556 0.4444 0.3577 0.0980 13202TIP3 H196180 9.026 10.745 0.638 1.6594 0.1077 0.8550 13202TIP3 H296181 9.115 10.805 0.532 -0.4627 0.6366 -0.7078 13203TIP3 OH296182 5.742 3.807 9.105 -0.0430 0.2353 -0.9224 13203TIP3 H196183 5.800 3.877 9.075 -0.8239 0.5564 -1.7354 13203TIP3 H296184 5.729 3.752 9.028 0.8223 -1.0090 -0.2048 13204TIP3 OH296185 8.754 4.855 1.987 0.5506 0.0363 -0.5404 13204TIP3 H196186 8.841 4.835 1.950 0.1201 0.6945 -1.9513 13204TIP3 H296187 8.747 4.950 1.981 -1.4829 -0.1816 -3.3879 13205TIP3 OH296188 10.015 8.346 10.843 -0.1404 0.3490 0.1085 13205TIP3 H196189 9.999 8.389 10.927 -0.5551 2.7356 -1.1136 13205TIP3 H296190 9.928 8.328 10.808 0.0297 -0.5550 0.1253 13206TIP3 OH296191 6.373 7.540 11.907 0.6165 -0.0014 -0.6125 13206TIP3 H196192 6.390 7.594 11.829 -2.6630 2.0096 -0.1374 13206TIP3 H296193 6.285 7.505 11.892 0.3936 -0.5312 1.6543 13207TIP3 OH296194 3.092 5.031 5.628 -0.1380 -0.2481 0.3961 13207TIP3 H196195 3.070 4.939 5.644 1.1440 -0.5603 0.4195 13207TIP3 H296196 3.041 5.054 5.550 1.4976 -1.7574 -1.1999 13208TIP3 OH296197 0.932 9.349 11.333 -0.1415 0.3295 -0.6732 13208TIP3 H196198 0.913 9.276 11.392 0.3916 0.3352 -0.4943 13208TIP3 H296199 0.953 9.422 11.391 -1.4731 0.8750 -0.8173 13209TIP3 OH296200 8.162 0.045 9.481 -0.1466 -0.0860 -0.2581 13209TIP3 H196201 8.166 0.121 9.538 0.1634 -0.0381 -0.3426 13209TIP3 H296202 8.253 0.014 9.475 -0.2940 -0.5581 -0.0891 13210TIP3 OH296203 4.760 9.353 12.799 0.3742 0.1190 -0.3190 13210TIP3 H196204 4.792 9.272 12.838 0.1738 -0.5108 -1.4224 13210TIP3 H296205 4.693 9.384 12.860 0.1663 -0.7688 -0.0870 13211TIP3 OH296206 8.472 4.610 11.463 0.5596 -0.1412 0.5756 13211TIP3 H196207 8.448 4.667 11.390 -0.2806 -0.8796 0.2481 13211TIP3 H296208 8.391 4.562 11.482 1.2245 -1.1370 0.9122 13212TIP3 OH296209 2.086 7.029 8.711 -0.4334 0.1287 -0.6613 13212TIP3 H196210 2.108 7.098 8.773 0.3181 0.8980 -1.7544 13212TIP3 H296211 2.149 6.960 8.729 -0.4588 0.1850 -0.3330 13213TIP3 OH296212 1.218 4.250 2.627 -0.7369 0.0566 -0.6634 13213TIP3 H196213 1.262 4.168 2.651 0.1667 0.1515 -1.9067 13213TIP3 H296214 1.153 4.263 2.696 0.9312 -0.2813 1.0590 13214TIP3 OH296215 7.645 4.252 10.732 0.6118 -0.0189 -0.8177 13214TIP3 H196216 7.705 4.315 10.772 1.0125 -0.0345 -1.3834 13214TIP3 H296217 7.670 4.168 10.771 0.6108 0.0543 -0.6590 13215TIP3 OH296218 5.874 0.805 10.332 -0.5761 -0.1913 0.7016 13215TIP3 H196219 5.798 0.844 10.375 -0.7534 -0.6720 0.8247 13215TIP3 H296220 5.868 0.834 10.241 -1.7682 -1.4776 0.3306 13216TIP3 OH296221 0.028 7.006 11.218 -0.1470 -0.1971 0.6901 13216TIP3 H196222 0.115 6.995 11.257 -0.3187 1.4209 1.6293 13216TIP3 H296223 0.042 6.994 11.124 0.8461 -1.2106 0.9527 13217TIP3 OH296224 1.825 2.510 0.395 -0.0556 0.5715 0.3927 13217TIP3 H196225 1.834 2.452 0.470 1.5549 -2.1219 -1.7183 13217TIP3 H296226 1.881 2.585 0.416 0.6261 -0.2730 1.7406 13218TIP3 OH296227 2.766 8.900 10.306 0.2581 0.5261 0.3853 13218TIP3 H196228 2.758 8.836 10.377 1.5242 0.6507 0.6646 13218TIP3 H296229 2.752 8.849 10.226 1.1603 -0.0857 0.6102 13219TIP3 OH296230 7.797 9.020 11.229 -0.0256 0.0862 -0.7717 13219TIP3 H196231 7.860 9.092 11.227 -0.2198 0.2532 -1.8001 13219TIP3 H296232 7.849 8.943 11.253 0.0875 0.6369 0.8561 13220TIP3 OH296233 5.973 8.764 11.584 0.0136 0.1941 0.0375 13220TIP3 H196234 5.956 8.798 11.672 1.8387 -0.8740 0.8602 13220TIP3 H296235 6.035 8.826 11.546 -1.3319 1.0589 -0.8264 13221TIP3 OH296236 5.592 2.180 9.578 0.0973 0.1575 0.2277 13221TIP3 H196237 5.579 2.087 9.564 0.0935 0.2996 -0.7630 13221TIP3 H296238 5.523 2.205 9.641 -0.6228 -0.2832 -0.3709 13222TIP3 OH296239 8.251 4.965 10.593 0.5082 0.4879 0.1445 13222TIP3 H196240 8.213 5.049 10.619 2.5337 1.3988 0.3263 13222TIP3 H296241 8.178 4.903 10.599 -0.8398 2.0602 0.8123 13223TIP3 OH296242 4.838 3.068 11.510 0.0314 0.2966 0.3259 13223TIP3 H196243 4.879 3.150 11.540 2.6743 -1.4207 1.7778 13223TIP3 H296244 4.779 3.044 11.581 -0.2316 0.5622 0.2031 13224TIP3 OH296245 7.691 7.170 1.952 0.1954 0.0058 -0.8526 13224TIP3 H196246 7.732 7.180 2.039 -0.6292 3.5533 -0.7258 13224TIP3 H296247 7.629 7.098 1.963 1.6048 -1.0455 0.8399 13225TIP3 OH296248 3.726 4.245 11.014 -0.4663 0.3274 -0.2558 13225TIP3 H196249 3.805 4.282 11.053 -1.1256 1.0363 0.4432 13225TIP3 H296250 3.655 4.279 11.068 -1.2599 -0.2097 -0.9444 13226TIP3 OH296251 7.819 3.269 13.424 0.2632 0.1759 -0.6078 13226TIP3 H196252 7.735 3.316 13.425 0.0746 -0.1120 2.0917 13226TIP3 H296253 7.795 3.177 13.410 0.1102 0.0957 0.1480 13227TIP3 OH296254 8.729 9.680 12.348 -0.0892 -0.2461 -0.4732 13227TIP3 H196255 8.663 9.739 12.310 -0.9113 -1.8670 -1.6748 13227TIP3 H296256 8.810 9.702 12.301 -1.0662 -2.1548 -3.3189 13228TIP3 OH296257 5.573 9.568 2.338 -0.3349 0.1040 0.4641 13228TIP3 H196258 5.537 9.547 2.252 -0.0469 -0.7628 0.5432 13228TIP3 H296259 5.606 9.657 2.329 -0.8477 0.2407 -0.1409 13229TIP3 OH296260 4.258 8.717 12.550 0.1706 -0.7720 -0.3279 13229TIP3 H196261 4.323 8.648 12.559 0.1069 -0.7440 0.4884 13229TIP3 H296262 4.294 8.790 12.601 -0.5991 -0.8417 0.3459 13230TIP3 OH296263 8.936 1.638 9.275 0.1284 0.0075 -0.6611 13230TIP3 H196264 8.961 1.554 9.314 -1.4125 -0.9214 -1.6100 13230TIP3 H296265 8.995 1.701 9.316 1.2742 -1.5115 0.1347 13231TIP3 OH296266 7.423 11.209 10.058 0.0516 0.3036 -0.5353 13231TIP3 H196267 7.354 11.239 9.999 -0.9346 0.6737 0.7710 13231TIP3 H296268 7.402 11.248 10.143 0.4756 -1.5533 0.4928 13232TIP3 OH296269 1.280 4.854 2.068 0.1457 -0.1939 0.1969 13232TIP3 H196270 1.253 4.763 2.065 -1.4475 0.2274 0.4839 13232TIP3 H296271 1.362 4.857 2.019 0.3315 -1.7968 0.3633 13233TIP3 OH296272 8.840 2.818 8.255 -0.1312 0.2733 -0.0363 13233TIP3 H196273 8.831 2.756 8.182 2.7664 -0.2412 -0.0495 13233TIP3 H296274 8.914 2.873 8.231 1.5854 -0.5512 2.9328 13234TIP3 OH296275 11.078 2.089 13.042 0.5432 0.0467 0.3563 13234TIP3 H196276 11.065 2.087 13.137 1.5262 -1.0672 0.4903 13234TIP3 H296277 11.078 2.182 13.020 1.8946 0.3971 1.6917 13235TIP3 OH296278 6.418 6.084 3.193 0.5407 -0.1347 0.6007 13235TIP3 H196279 6.475 6.103 3.119 1.7017 0.8462 1.6952 13235TIP3 H296280 6.469 6.109 3.270 -1.0730 0.0405 1.6752 13236TIP3 OH296281 7.230 5.241 9.297 -0.5084 0.5730 0.1387 13236TIP3 H196282 7.319 5.257 9.266 -0.0716 0.9162 1.4932 13236TIP3 H296283 7.203 5.161 9.252 0.3953 0.5873 -0.4585 13237TIP3 OH296284 8.813 2.271 9.053 -0.1716 -0.7023 -0.3314 13237TIP3 H196285 8.824 2.298 9.144 1.9771 0.9045 -0.9864 13237TIP3 H296286 8.774 2.348 9.010 -0.6058 -1.2288 -0.9059 13238TIP3 OH296287 6.819 1.994 0.784 0.2372 -0.5901 -0.0121 13238TIP3 H196288 6.803 2.079 0.742 0.0807 -1.2787 -1.3920 13238TIP3 H296289 6.896 1.959 0.739 -0.0969 -1.4657 0.0745 13239TIP3 OH296290 5.825 7.940 9.687 -0.4165 0.1060 0.7936 13239TIP3 H196291 5.767 7.919 9.614 0.4699 0.9398 -0.1750 13239TIP3 H296292 5.818 8.034 9.698 0.3873 0.1510 0.9818 13240TIP3 OH296293 1.050 7.284 11.356 0.1941 -0.0879 -0.5780 13240TIP3 H196294 1.119 7.309 11.295 0.4695 1.1438 0.2257 13240TIP3 H296295 1.045 7.356 11.418 -0.7152 -0.9043 0.3234 13241TIP3 OH296296 4.437 8.733 9.417 -0.3912 0.3971 0.1319 13241TIP3 H196297 4.420 8.775 9.502 1.4704 -0.8922 1.2310 13241TIP3 H296298 4.412 8.642 9.431 0.6732 0.0075 -0.4297 13242TIP3 OH296299 10.492 7.085 12.121 0.0297 0.2850 0.0237 13242TIP3 H196300 10.524 7.168 12.158 0.6691 0.7393 -1.4395 13242TIP3 H296301 10.542 7.018 12.167 1.1039 0.8493 -0.2584 13243TIP3 OH296302 6.070 11.062 9.603 -0.6200 0.0230 0.0273 13243TIP3 H196303 6.007 11.131 9.582 -2.4740 -1.6090 -0.0322 13243TIP3 H296304 6.096 11.081 9.693 -1.5200 0.5215 0.2007 13244TIP3 OH296305 6.416 5.695 11.501 0.4795 0.8088 -0.2663 13244TIP3 H196306 6.495 5.643 11.488 1.0738 0.9118 2.3552 13244TIP3 H296307 6.447 5.786 11.501 0.2590 0.8848 0.2202 13245TIP3 OH296308 6.863 4.262 3.466 0.1486 0.4507 0.0559 13245TIP3 H196309 6.882 4.354 3.448 1.7499 -0.1739 -1.8633 13245TIP3 H296310 6.792 4.240 3.406 -2.2846 1.0791 2.5301 13246TIP3 OH296311 3.921 8.239 3.823 -0.4471 0.0870 -0.2012 13246TIP3 H196312 3.859 8.291 3.874 -1.6769 1.7151 -3.1353 13246TIP3 H296313 3.992 8.299 3.801 -0.8214 -0.0187 -1.8326 13247TIP3 OH296314 8.411 5.483 13.523 0.2326 -0.3280 0.2474 13247TIP3 H196315 8.434 5.563 13.475 -1.0292 1.0477 1.8084 13247TIP3 H296316 8.391 5.419 13.455 -1.4187 1.5282 -1.1318 13248TIP3 OH296317 7.342 8.136 11.095 -0.0612 0.5886 0.1053 13248TIP3 H196318 7.427 8.181 11.096 0.6762 -0.7407 -0.5362 13248TIP3 H296319 7.285 8.194 11.044 0.2454 1.8153 1.0975 13249TIP3 OH296320 9.947 6.431 10.388 -0.2262 -0.7178 0.3350 13249TIP3 H196321 9.881 6.420 10.456 0.5255 -0.9867 1.0355 13249TIP3 H296322 9.923 6.513 10.345 0.0414 0.1552 1.7885 13250TIP3 OH296323 5.731 11.090 9.805 0.0021 0.0849 0.5370 13250TIP3 H196324 5.695 11.069 9.892 -0.9196 2.9319 0.9204 13250TIP3 H296325 5.672 11.157 9.770 1.7586 0.7718 -1.2466 13251TIP3 OH296326 5.977 3.809 9.809 -0.2382 -0.8084 -0.3359 13251TIP3 H196327 5.884 3.833 9.810 0.0235 0.4413 -1.4802 13251TIP3 H296328 6.021 3.888 9.776 1.4709 -0.6484 2.0711 13252TIP3 OH296329 4.824 1.514 2.815 0.2137 0.8530 0.4302 13252TIP3 H196330 4.826 1.517 2.719 2.3516 0.2550 0.4031 13252TIP3 H296331 4.888 1.447 2.838 -0.4030 0.8565 2.2871 13253TIP3 OH296332 1.224 2.535 0.401 0.4309 0.9027 0.0307 13253TIP3 H196333 1.232 2.628 0.422 1.4822 0.7676 0.2541 13253TIP3 H296334 1.130 2.517 0.408 0.0719 2.1717 -1.0183 13254TIP3 OH296335 5.361 8.775 3.131 -0.5253 0.9029 -0.3153 13254TIP3 H196336 5.322 8.757 3.045 0.2989 0.2804 -0.5700 13254TIP3 H296337 5.454 8.760 3.119 -0.4920 -0.1151 0.9136 13255TIP3 OH296338 10.162 5.988 10.966 -0.5367 -0.5394 -1.1867 13255TIP3 H196339 10.234 5.991 11.030 -0.4538 -1.5537 -1.2123 13255TIP3 H296340 10.084 6.006 11.018 -0.2491 0.8652 -1.2104 13256TIP3 OH296341 6.949 7.684 9.540 0.0548 0.2209 -0.0008 13256TIP3 H196342 7.000 7.611 9.574 -0.8970 0.4453 2.0472 13256TIP3 H296343 7.012 7.756 9.533 0.6992 -0.3984 -0.6839 13257TIP3 OH296344 7.052 7.981 9.900 -0.3252 -0.0942 0.2117 13257TIP3 H196345 7.077 7.951 9.813 0.3504 -1.0300 0.7063 13257TIP3 H296346 7.132 8.020 9.936 -0.5518 0.1285 0.4880 13258TIP3 OH296347 10.967 2.943 1.603 -0.4630 -0.0699 -0.0327 13258TIP3 H196348 11.048 2.970 1.560 -0.7430 -0.3346 -0.7538 13258TIP3 H296349 10.937 3.021 1.649 0.8498 -0.3173 1.3125 13259TIP3 OH296350 9.506 4.354 2.640 0.7057 0.1805 -0.3180 13259TIP3 H196351 9.488 4.272 2.594 -0.5063 0.3901 -0.2582 13259TIP3 H296352 9.431 4.366 2.698 0.5703 1.6092 -0.7398 13260TIP3 OH296353 3.494 9.435 9.601 0.4009 -0.2147 0.6007 13260TIP3 H196354 3.523 9.399 9.517 -2.5239 -1.4026 -0.0298 13260TIP3 H296355 3.529 9.524 9.603 1.6012 -0.5953 -1.2665 13261TIP3 OH296356 0.235 4.709 4.406 -0.0455 -0.2785 0.3984 13261TIP3 H196357 0.152 4.728 4.362 0.0093 0.2183 0.4996 13261TIP3 H296358 0.276 4.642 4.351 -0.6635 -0.7851 0.5351 13262TIP3 OH296359 7.468 0.753 11.798 0.0411 0.2687 0.0290 13262TIP3 H196360 7.421 0.835 11.780 0.6669 0.9306 1.2645 13262TIP3 H296361 7.548 0.759 11.745 0.4823 0.8605 0.7405 13263TIP3 OH296362 9.773 2.699 12.978 -0.3594 0.5837 -0.1729 13263TIP3 H196363 9.767 2.795 12.981 0.5417 0.6347 0.2018 13263TIP3 H296364 9.684 2.669 12.992 -0.5154 1.3564 0.5630 13264TIP3 OH296365 11.214 2.859 0.151 -0.1223 -0.1981 -0.0886 13264TIP3 H196366 11.209 2.826 0.241 1.5034 0.2011 0.1703 13264TIP3 H296367 11.140 2.817 0.106 0.0387 -1.7364 1.0059 13265TIP3 OH296368 7.907 4.146 12.265 -0.6219 -0.2384 -0.1393 13265TIP3 H196369 7.912 4.101 12.180 0.3684 2.0576 -1.3866 13265TIP3 H296370 7.825 4.194 12.262 -1.1940 -1.1230 0.7717 13266TIP3 OH296371 1.600 4.736 3.730 0.5067 -0.0731 0.2200 13266TIP3 H196372 1.522 4.730 3.785 2.1779 -0.2780 2.7344 13266TIP3 H296373 1.614 4.830 3.718 -1.1749 -0.0028 -2.0361 13267TIP3 OH296374 6.461 9.980 9.768 0.0959 -0.3294 0.3095 13267TIP3 H196375 6.485 9.940 9.684 -1.8035 -0.8675 -0.0417 13267TIP3 H296376 6.482 10.073 9.758 0.5255 -0.5074 -0.5075 13268TIP3 OH296377 5.060 7.035 2.248 0.1937 -0.1957 0.0441 13268TIP3 H196378 5.068 7.130 2.244 0.1579 -0.2183 -1.0331 13268TIP3 H296379 4.967 7.018 2.230 0.4380 -0.4724 -1.0441 13269TIP3 OH296380 3.855 3.152 1.354 0.3555 0.2317 -0.9771 13269TIP3 H196381 3.845 3.057 1.355 0.5299 0.1654 1.7943 13269TIP3 H296382 3.816 3.181 1.437 -0.7843 2.7306 -2.2645 13270TIP3 OH296383 6.997 0.770 9.731 0.0640 0.2819 -0.3545 13270TIP3 H196384 6.907 0.768 9.764 -0.2185 0.8177 -1.0661 13270TIP3 H296385 7.026 0.860 9.746 0.1715 0.3432 -0.9174 13271TIP3 OH296386 4.307 10.914 11.687 0.0054 0.3981 -0.3353 13271TIP3 H196387 4.350 10.871 11.761 -1.0960 1.2989 0.9005 13271TIP3 H296388 4.270 10.842 11.635 1.2468 -0.2761 -0.3265 13272TIP3 OH296389 5.029 10.142 11.065 0.5025 0.7333 -0.5954 13272TIP3 H196390 5.038 10.105 10.977 -0.0399 0.4555 -0.5361 13272TIP3 H296391 4.935 10.138 11.083 0.6976 0.0571 0.3185 13273TIP3 OH296392 3.497 3.848 0.328 -0.0525 -0.4538 -0.4294 13273TIP3 H196393 3.475 3.758 0.351 1.4103 -0.9541 -0.8833 13273TIP3 H296394 3.552 3.878 0.401 -0.3779 -0.0013 -0.3717 13274TIP3 OH296395 7.765 2.463 12.442 0.1413 0.0795 -0.2954 13274TIP3 H196396 7.798 2.389 12.493 -1.5009 0.6017 1.6799 13274TIP3 H296397 7.823 2.536 12.465 -1.3087 0.6384 2.0343 13275TIP3 OH296398 9.619 1.591 11.868 0.1661 0.1295 -0.2413 13275TIP3 H196399 9.536 1.547 11.883 -0.4236 1.7016 1.3899 13275TIP3 H296400 9.648 1.559 11.782 -1.3282 -1.6126 -0.1439 13276TIP3 OH296401 11.285 7.585 9.494 -0.1537 -0.6230 0.1969 13276TIP3 H196402 11.224 7.651 9.461 1.3903 0.2650 -1.0127 13276TIP3 H296403 11.241 7.501 9.477 -2.2265 0.0183 1.9073 13277TIP3 OH296404 10.167 1.862 11.714 0.1851 -1.1307 0.4453 13277TIP3 H196405 10.232 1.883 11.781 0.6717 -1.5653 0.1208 13277TIP3 H296406 10.106 1.802 11.757 -1.7510 1.5174 1.6636 13278TIP3 OH296407 5.446 1.598 9.526 0.1943 0.2839 0.5314 13278TIP3 H196408 5.352 1.593 9.507 0.5864 -1.3763 -1.2515 13278TIP3 H296409 5.488 1.556 9.451 2.5289 2.9560 0.1962 13279TIP3 OH296410 10.288 6.026 11.893 0.0138 0.2743 0.5907 13279TIP3 H196411 10.324 5.949 11.850 -1.0431 0.3385 -0.4657 13279TIP3 H296412 10.239 6.071 11.824 0.5288 1.8431 1.2103 13280TIP3 OH296413 2.518 3.890 9.300 0.1745 0.7354 0.4889 13280TIP3 H196414 2.574 3.902 9.224 -0.4435 -0.7034 -0.2358 13280TIP3 H296415 2.452 3.958 9.293 -1.2302 -0.7133 -1.5902 13281TIP3 OH296416 0.658 9.294 10.125 0.0041 0.3809 -0.4948 13281TIP3 H196417 0.631 9.203 10.133 -1.1221 0.6844 -0.6995 13281TIP3 H296418 0.705 9.313 10.206 -1.9967 0.3648 0.7081 13282TIP3 OH296419 3.741 3.681 10.373 -0.1355 -0.2027 0.2940 13282TIP3 H196420 3.784 3.692 10.458 1.5943 0.8875 -0.6608 13282TIP3 H296421 3.773 3.754 10.320 -1.4442 -0.6567 -1.1987 13283TIP3 OH296422 7.738 4.666 11.166 -0.0419 0.0065 -0.1966 13283TIP3 H196423 7.754 4.696 11.256 -0.4844 3.0063 -0.9957 13283TIP3 H296424 7.643 4.655 11.162 0.1223 -1.9143 0.1248 13284TIP3 OH296425 8.431 8.477 12.809 0.6753 0.1413 0.0018 13284TIP3 H196426 8.379 8.445 12.882 -0.7502 2.1068 -0.0958 13284TIP3 H296427 8.515 8.502 12.848 -0.2525 1.6898 1.1266 13285TIP3 OH296428 3.327 3.851 13.360 -0.4721 0.0903 -0.1655 13285TIP3 H196429 3.378 3.774 13.334 0.1223 0.3637 0.1516 13285TIP3 H296430 3.393 3.911 13.395 -0.7819 1.1649 -1.3671 13286TIP3 OH296431 5.100 8.986 4.876 -0.3165 0.3163 -0.3613 13286TIP3 H196432 5.040 9.015 4.806 -1.7721 0.6076 0.9593 13286TIP3 H296433 5.078 9.042 4.950 1.1787 -0.0188 0.3529 13287TIP3 OH296434 8.841 9.820 13.393 1.0317 -0.3507 0.3736 13287TIP3 H196435 8.911 9.813 13.458 1.0326 0.1285 0.4328 13287TIP3 H296436 8.869 9.764 13.320 4.2089 3.7602 -2.0346 13288TIP3 OH296437 1.949 7.508 0.133 -0.8345 -0.0083 0.2968 13288TIP3 H196438 1.857 7.482 0.132 -0.6582 -0.6458 -0.0922 13288TIP3 H296439 1.990 7.447 0.195 -0.8152 0.7951 1.0925 13289TIP3 OH296440 5.754 4.828 0.764 -0.2950 -0.4754 -1.0292 13289TIP3 H196441 5.675 4.803 0.716 -0.9105 0.3852 -0.4953 13289TIP3 H296442 5.810 4.751 0.759 0.1170 -0.1242 -3.9934 13290TIP3 OH296443 9.012 0.541 1.677 -0.0389 0.1539 -0.5347 13290TIP3 H196444 9.026 0.505 1.589 -2.0955 0.3095 -0.9690 13290TIP3 H296445 9.003 0.635 1.662 -1.1202 0.1022 -0.2746 13291TIP3 OH296446 4.655 7.305 2.573 -0.5450 -0.6301 -0.0436 13291TIP3 H196447 4.667 7.355 2.653 -0.0948 -1.8510 0.6798 13291TIP3 H296448 4.726 7.333 2.515 -0.8634 0.2419 -0.0158 13292TIP3 OH296449 0.469 8.072 9.919 -0.0548 -0.0114 0.4297 13292TIP3 H196450 0.491 7.981 9.940 -1.8310 -0.0500 2.4152 13292TIP3 H296451 0.551 8.120 9.929 0.5469 -1.1271 1.0181 13293TIP3 OH296452 5.855 7.226 10.430 -0.1333 0.6079 0.1936 13293TIP3 H196453 5.785 7.177 10.386 0.0697 0.9640 -0.5459 13293TIP3 H296454 5.935 7.195 10.388 0.2284 -0.2745 1.4872 13294TIP3 OH296455 7.958 7.120 9.717 -0.0534 -0.4045 -0.6408 13294TIP3 H196456 7.975 7.088 9.629 0.1199 -2.5402 0.1073 13294TIP3 H296457 7.876 7.169 9.710 -1.5560 -2.8483 -1.5666 13295TIP3 OH296458 8.807 2.394 10.622 -0.2495 0.6093 0.3023 13295TIP3 H196459 8.830 2.487 10.614 -3.4517 1.4160 -0.6921 13295TIP3 H296460 8.837 2.355 10.540 0.0167 1.0009 0.2093 13296TIP3 OH296461 10.242 1.849 11.968 -0.2150 0.1138 0.1880 13296TIP3 H196462 10.151 1.872 11.989 0.4211 0.7095 2.6049 13296TIP3 H296463 10.251 1.758 11.996 -0.0416 0.0487 -0.0702 13297TIP3 OH296464 4.872 8.124 10.067 0.0188 0.3381 0.1256 13297TIP3 H196465 4.779 8.108 10.083 0.1882 -1.9731 -0.8584 13297TIP3 H296466 4.897 8.189 10.133 -2.2211 0.8718 0.5227 13298TIP3 OH296467 10.761 11.294 0.337 0.7799 0.4126 0.2003 13298TIP3 H196468 10.686 11.353 0.326 1.6124 1.4159 -0.1616 13298TIP3 H296469 10.765 11.245 0.255 1.0050 0.9301 -0.1015 13299TIP3 OH296470 5.013 1.987 3.622 -0.4482 0.4509 -0.1081 13299TIP3 H196471 5.046 1.901 3.644 -0.5229 0.1772 -1.0155 13299TIP3 H296472 4.927 1.992 3.665 -1.5079 -0.8730 -1.9625 13300TIP3 OH296473 9.627 4.770 13.414 -0.1424 0.3724 0.4112 13300TIP3 H196474 9.660 4.707 13.478 -1.3925 0.2443 0.9634 13300TIP3 H296475 9.688 4.843 13.420 -0.4406 0.5398 2.0708 13301TIP3 OH296476 9.904 11.477 10.363 0.2377 0.0852 0.2152 13301TIP3 H196477 9.827 11.434 10.401 -1.3547 3.6003 1.3743 13301TIP3 H296478 9.878 11.496 10.272 0.0805 0.4938 0.3447 13302TIP3 OH296479 7.909 9.664 2.342 0.3617 0.3773 -0.5543 13302TIP3 H196480 7.829 9.695 2.385 0.7545 -2.5126 2.6631 13302TIP3 H296481 7.973 9.656 2.413 2.5223 -0.4955 -2.4824 13303TIP3 OH296482 5.534 9.063 2.211 0.1979 0.2277 0.3693 13303TIP3 H196483 5.624 9.058 2.242 0.7752 0.9515 -1.1139 13303TIP3 H296484 5.531 9.006 2.134 -0.1405 1.5166 -0.6069 13304TIP3 OH296485 8.069 9.537 12.788 0.0051 0.0632 0.5270 13304TIP3 H196486 7.998 9.499 12.840 1.4554 -0.2626 2.3826 13304TIP3 H296487 8.030 9.555 12.703 -1.6448 -2.4294 0.6492 13305TIP3 OH296488 8.891 6.725 9.893 0.2628 0.5088 0.1613 13305TIP3 H196489 8.844 6.783 9.833 0.8153 2.3689 1.4333 13305TIP3 H296490 8.830 6.710 9.965 0.1607 -0.4337 -0.1142 13306TIP3 OH296491 3.800 3.797 1.005 -0.2295 0.4364 -0.1728 13306TIP3 H196492 3.721 3.745 1.013 -0.0497 0.3808 1.7153 13306TIP3 H296493 3.804 3.822 0.913 -1.7522 -0.6133 -0.5458 13307TIP3 OH296494 10.943 4.662 8.876 -0.4648 0.6311 -0.5767 13307TIP3 H196495 10.861 4.695 8.915 -0.0890 0.7552 0.1297 13307TIP3 H296496 11.011 4.721 8.909 0.3597 -1.3387 1.5148 13308TIP3 OH296497 7.458 8.398 3.351 -0.3291 -0.1241 0.1413 13308TIP3 H196498 7.372 8.415 3.388 -1.4554 0.2000 -2.4690 13308TIP3 H296499 7.464 8.302 3.348 0.1542 -0.1859 1.8418 13309TIP3 OH296500 10.042 1.346 9.544 -0.1783 0.2158 -0.9079 13309TIP3 H196501 10.065 1.421 9.599 0.7952 -0.1696 -0.7604 13309TIP3 H296502 9.965 1.375 9.495 1.1694 1.9708 -2.1459 13310TIP3 OH296503 10.989 1.168 2.904 0.8054 -0.0647 0.5612 13310TIP3 H196504 10.982 1.135 2.994 1.5239 -0.7750 0.3722 13310TIP3 H296505 10.923 1.118 2.855 0.7866 -0.0654 0.5867 13311TIP3 OH296506 4.270 10.752 9.407 -0.2461 0.6898 -0.5564 13311TIP3 H196507 4.234 10.761 9.319 -0.3485 0.9779 -0.4840 13311TIP3 H296508 4.228 10.673 9.441 -0.4509 0.7567 -0.6476 13312TIP3 OH296509 10.854 0.547 2.296 0.1938 0.3304 -0.1647 13312TIP3 H196510 10.885 0.635 2.316 0.5914 -0.0116 0.7694 13312TIP3 H296511 10.932 0.499 2.268 0.0991 0.0984 -0.0390 13313TIP3 OH296512 9.494 2.934 2.820 -0.1723 0.0800 -0.4052 13313TIP3 H196513 9.565 2.949 2.884 -1.0333 -1.9240 1.1513 13313TIP3 H296514 9.472 3.021 2.787 0.9704 1.0959 1.3544 13314TIP3 OH296515 4.629 10.103 10.567 0.1664 0.5337 -0.1258 13314TIP3 H196516 4.614 10.124 10.659 2.0675 0.3883 0.2516 13314TIP3 H296517 4.600 10.012 10.557 0.3975 0.3962 0.4487 13315TIP3 OH296518 1.622 5.170 12.751 0.4831 0.8985 -0.0560 13315TIP3 H196519 1.617 5.082 12.787 1.1155 0.6600 -0.5371 13315TIP3 H296520 1.556 5.220 12.799 0.3241 0.2350 0.4160 13316TIP3 OH296521 7.884 9.136 0.034 -0.6919 -0.3201 0.6277 13316TIP3 H196522 7.804 9.170 0.075 -0.4553 3.5530 -1.6519 13316TIP3 H296523 7.859 9.118 -0.056 0.6555 -0.4217 0.2511 13317TIP3 OH296524 3.211 7.708 10.023 0.1024 0.2176 -0.5101 13317TIP3 H196525 3.269 7.715 9.947 0.1885 -1.9732 -0.7058 13317TIP3 H296526 3.267 7.724 10.098 0.0423 2.2986 -0.8418 13318TIP3 OH296527 4.719 0.096 10.411 0.0782 -0.0940 -0.4444 13318TIP3 H196528 4.752 0.105 10.322 -1.3761 1.8823 -0.8486 13318TIP3 H296529 4.625 0.114 10.404 -0.5760 -2.3569 1.1382 13319TIP3 OH296530 9.001 2.472 9.436 0.0029 0.3920 0.3036 13319TIP3 H196531 9.016 2.532 9.363 -1.0713 -0.0343 -0.2917 13319TIP3 H296532 9.041 2.515 9.512 0.2762 1.2966 -0.3449 13320TIP3 OH296533 6.544 2.294 13.606 -0.3477 -0.0454 -0.6052 13320TIP3 H196534 6.621 2.294 13.549 -0.0815 0.0603 -0.2438 13320TIP3 H296535 6.471 2.308 13.546 -0.1344 -0.6001 -1.0093 13321TIP3 OH296536 8.526 7.303 10.518 -0.4873 0.5608 0.0428 13321TIP3 H196537 8.516 7.388 10.476 1.9487 0.3386 -1.1529 13321TIP3 H296538 8.554 7.323 10.607 -0.6039 0.9973 -0.0186 13322TIP3 OH296539 9.105 9.092 9.292 -0.8207 -0.1342 0.5317 13322TIP3 H196540 9.111 9.079 9.387 -0.3992 -0.0905 0.5124 13322TIP3 H296541 9.194 9.075 9.260 -0.3005 2.3267 0.4508 13323TIP3 OH296542 0.783 5.482 10.716 -0.3309 0.8127 0.1606 13323TIP3 H196543 0.873 5.475 10.685 -0.5690 0.2218 -0.4216 13323TIP3 H296544 0.775 5.573 10.745 0.4071 0.9112 0.0927 13324TIP3 OH296545 6.089 5.172 9.860 -0.1058 0.9765 -0.1683 13324TIP3 H196546 6.003 5.192 9.824 -1.3161 -2.1393 0.6339 13324TIP3 H296547 6.138 5.136 9.785 -0.7831 -0.4987 0.0487 13325TIP3 OH296548 10.111 11.214 11.710 -0.2296 -0.4727 -0.1828 13325TIP3 H196549 10.015 11.219 11.713 -0.1813 1.1803 -0.6811 13325TIP3 H296550 10.139 11.263 11.788 0.2186 -0.6999 -0.2034 13326TIP3 OH296551 5.170 4.471 9.092 -0.2954 0.3408 0.7748 13326TIP3 H196552 5.253 4.518 9.094 0.2423 -0.4993 -0.4598 13326TIP3 H296553 5.147 4.466 8.999 0.5885 -3.2858 0.5875 13327TIP3 OH296554 5.396 2.705 12.489 0.2744 -0.3886 0.4618 13327TIP3 H196555 5.365 2.717 12.400 -0.7884 -0.7895 0.7632 13327TIP3 H296556 5.442 2.786 12.510 1.3273 -0.6445 -0.7494 13328TIP3 OH296557 8.553 8.565 1.868 -0.0012 0.1070 0.0420 13328TIP3 H196558 8.589 8.538 1.784 -0.2391 0.6409 -0.2346 13328TIP3 H296559 8.613 8.527 1.933 0.9047 0.7339 -0.3988 13329TIP3 OH296560 6.912 7.713 13.564 0.3495 0.5294 -0.5138 13329TIP3 H196561 6.850 7.667 13.508 0.8866 -0.4911 -0.2872 13329TIP3 H296562 6.916 7.661 13.644 1.0091 0.9436 -0.2676 13330TIP3 OH296563 9.345 7.486 11.215 -0.1261 -0.0406 -0.2566 13330TIP3 H196564 9.307 7.572 11.236 1.2665 0.6968 -0.6977 13330TIP3 H296565 9.296 7.425 11.271 -0.1392 1.2206 1.1842 13331TIP3 OH296566 6.735 9.246 12.018 -0.0261 -0.5548 -0.1324 13331TIP3 H196567 6.654 9.234 11.969 -1.1184 -1.7250 1.8458 13331TIP3 H296568 6.765 9.333 11.993 -1.9547 -0.0391 -0.8156 13332TIP3 OH296569 6.051 10.348 0.168 -0.1999 -0.1691 0.4967 13332TIP3 H196570 5.989 10.323 0.099 1.4598 0.8513 -1.4801 13332TIP3 H296571 6.044 10.443 0.173 0.3055 -0.1612 1.1796 13333TIP3 OH296572 5.433 7.341 10.301 -0.1400 -0.5168 0.0147 13333TIP3 H196573 5.524 7.320 10.324 0.4791 1.2518 -0.7060 13333TIP3 H296574 5.422 7.306 10.213 0.4164 0.7675 -0.5876 13334TIP3 OH296575 6.154 7.514 3.180 -0.2647 -0.9474 0.2679 13334TIP3 H196576 6.214 7.585 3.157 0.1753 -2.1380 -2.7085 13334TIP3 H296577 6.151 7.515 3.276 1.5705 1.5139 0.3992 13335TIP3 OH296578 0.942 3.482 8.723 0.3551 -0.7705 0.3423 13335TIP3 H196579 0.933 3.512 8.813 1.1357 -0.9425 0.4883 13335TIP3 H296580 0.852 3.463 8.695 0.1156 -0.8739 1.1357 13336TIP3 OH296581 7.004 2.535 12.056 0.6004 -0.1144 0.2692 13336TIP3 H196582 7.012 2.609 11.997 0.8360 0.3324 0.8462 13336TIP3 H296583 7.083 2.539 12.111 -0.4080 0.5176 1.7562 13337TIP3 OH296584 2.716 6.937 12.509 -0.0463 -0.3663 0.1214 13337TIP3 H196585 2.702 6.998 12.581 0.8256 -0.6760 0.5688 13337TIP3 H296586 2.731 6.852 12.551 0.1054 -0.6204 -0.4297 13338TIP3 OH296587 4.490 8.645 1.970 0.6424 -0.1990 -0.1409 13338TIP3 H196588 4.490 8.646 2.066 0.5404 0.6324 -0.1352 13338TIP3 H296589 4.512 8.736 1.946 -3.1144 0.6728 -0.8926 13339TIP3 OH296590 3.172 1.103 9.514 0.0241 0.3156 0.1272 13339TIP3 H196591 3.164 1.046 9.437 0.3581 1.5909 -0.8745 13339TIP3 H296592 3.082 1.124 9.538 -0.0602 1.7737 -1.3553 13340TIP3 OH296593 7.149 6.730 0.239 -0.1513 -0.1416 -1.1063 13340TIP3 H196594 7.220 6.780 0.279 -0.4299 -0.0336 -0.7396 13340TIP3 H296595 7.089 6.711 0.311 -0.1125 -0.9083 -1.2601 13341TIP3 OH296596 8.708 8.476 9.721 -0.4556 0.7888 0.2493 13341TIP3 H196597 8.711 8.518 9.806 2.1050 -0.3309 0.7947 13341TIP3 H296598 8.639 8.410 9.729 -1.9150 2.2606 0.5761 13342TIP3 OH296599 8.173 3.078 0.327 -0.1166 -0.5698 -1.0075 13342TIP3 H196600 8.082 3.102 0.342 0.7167 1.6680 1.2040 13342TIP3 H296601 8.193 3.113 0.240 -0.6850 1.3783 -0.4100 13343TIP3 OH296602 0.278 10.518 12.495 0.4545 0.3986 -0.1027 13343TIP3 H196603 0.344 10.462 12.457 -0.5239 0.6293 -2.2680 13343TIP3 H296604 0.224 10.546 12.421 -1.1494 1.4232 1.3718 13344TIP3 OH296605 9.684 8.124 10.241 -0.2020 -0.4875 0.2387 13344TIP3 H196606 9.749 8.142 10.172 1.1900 1.4904 1.9685 13344TIP3 H296607 9.703 8.034 10.267 1.1412 -0.3119 -0.0407 13345TIP3 OH296608 1.975 5.398 0.622 0.0794 0.4523 0.0835 13345TIP3 H196609 1.932 5.337 0.682 0.5991 0.2812 0.2884 13345TIP3 H296610 2.007 5.344 0.550 -1.1252 0.7424 -0.7029 13346TIP3 OH296611 0.219 9.472 8.845 -0.1357 -0.2798 -0.4772 13346TIP3 H196612 0.282 9.501 8.779 0.0441 -0.9716 -0.6085 13346TIP3 H296613 0.187 9.388 8.814 0.9630 -1.2789 0.9688 13347TIP3 OH296614 3.499 7.293 10.553 -0.7183 -0.0122 -0.2006 13347TIP3 H196615 3.568 7.227 10.554 -0.4845 0.0964 -2.6619 13347TIP3 H296616 3.432 7.257 10.494 -2.8091 -0.0920 2.0428 13348TIP3 OH296617 4.469 1.856 1.731 0.4677 0.5811 0.3838 13348TIP3 H196618 4.398 1.892 1.679 0.4996 -2.6476 -2.1694 13348TIP3 H296619 4.436 1.856 1.821 -1.6711 1.5374 -0.3466 13349TIP3 OH296620 7.054 10.722 0.792 0.2312 0.0813 -0.4309 13349TIP3 H196621 7.017 10.652 0.738 1.4697 -0.3557 -0.7482 13349TIP3 H296622 7.134 10.747 0.746 0.5269 0.7407 0.4238 13350TIP3 OH296623 2.804 2.242 4.601 0.3102 0.0413 -0.2003 13350TIP3 H196624 2.746 2.287 4.539 1.3041 0.0897 -1.1323 13350TIP3 H296625 2.763 2.157 4.615 -0.8044 0.6551 0.4051 13351TIP3 OH296626 1.736 10.340 9.568 -0.4436 0.1886 0.1278 13351TIP3 H196627 1.663 10.348 9.630 0.5393 2.9928 1.0893 13351TIP3 H296628 1.729 10.419 9.513 1.2242 -0.0342 -0.4599 13352TIP3 OH296629 9.874 6.152 0.975 -0.4188 -0.7350 0.2411 13352TIP3 H196630 9.854 6.097 1.051 -1.7534 -0.1198 0.3762 13352TIP3 H296631 9.798 6.141 0.917 -1.0763 1.4684 0.5840 13353TIP3 OH296632 0.255 7.701 13.453 -1.0043 -0.1216 0.7743 13353TIP3 H196633 0.335 7.754 13.460 -0.0200 -1.4102 -0.2666 13353TIP3 H296634 0.184 7.765 13.448 0.2433 1.1879 -1.8703 13354TIP3 OH296635 4.397 2.090 11.249 0.4502 0.3053 0.3847 13354TIP3 H196636 4.445 2.016 11.288 -0.6057 0.2629 1.6414 13354TIP3 H296637 4.312 2.090 11.293 -0.1961 1.2578 -0.7969 13355TIP3 OH296638 10.442 9.257 11.685 -0.6275 0.5824 0.7554 13355TIP3 H196639 10.496 9.336 11.691 -0.5044 0.4913 0.8324 13355TIP3 H296640 10.370 9.282 11.626 -0.7571 0.8506 1.0220 13356TIP3 OH296641 0.248 10.407 12.200 0.9350 0.0728 -0.4043 13356TIP3 H196642 0.323 10.347 12.199 -0.3753 -1.6660 0.3234 13356TIP3 H296643 0.192 10.375 12.129 -0.2991 -0.2777 0.7017 13357TIP3 OH296644 4.888 0.257 11.798 0.3390 -0.2846 0.9796 13357TIP3 H196645 4.793 0.263 11.804 0.3945 -0.1709 1.7720 13357TIP3 H296646 4.905 0.171 11.759 -0.1505 0.6047 -1.3711 13358TIP3 OH296647 10.874 3.177 1.744 -0.3517 0.0401 -0.2396 13358TIP3 H196648 10.902 3.265 1.767 -0.3185 -0.5555 2.3236 13358TIP3 H296649 10.824 3.187 1.663 1.0788 2.1357 -0.9292 13359TIP3 OH296650 11.591 6.070 0.931 0.0327 -0.6218 0.8916 13359TIP3 H196651 11.517 6.131 0.926 0.1189 -0.5249 0.8121 13359TIP3 H296652 11.655 6.105 0.870 -0.4274 -1.4921 -0.1344 13360TIP3 OH296653 11.543 4.508 12.268 -0.9292 -0.0147 -0.2574 13360TIP3 H196654 11.569 4.532 12.356 -2.0228 0.0749 0.0473 13360TIP3 H296655 11.564 4.584 12.214 1.2973 -0.6653 -0.4062 13361TIP3 OH296656 8.864 10.136 1.296 -0.9659 -0.1230 -0.1724 13361TIP3 H196657 8.872 10.145 1.201 -2.1491 0.2977 -0.2545 13361TIP3 H296658 8.943 10.179 1.331 -1.0149 0.6304 -0.9444 13362TIP3 OH296659 5.744 4.399 13.077 0.1184 0.1002 -0.3131 13362TIP3 H196660 5.669 4.444 13.116 2.2400 1.6021 2.4528 13362TIP3 H296661 5.736 4.309 13.107 0.1061 0.5603 1.1288 13363TIP3 OH296662 7.522 3.058 8.609 0.1069 0.1587 0.2173 13363TIP3 H196663 7.452 2.998 8.583 -0.3462 0.3074 1.0720 13363TIP3 H296664 7.490 3.144 8.584 -0.3118 0.2983 1.1824 13364TIP3 OH296665 8.156 2.567 11.232 0.5598 -0.0805 -0.1163 13364TIP3 H196666 8.187 2.582 11.143 -0.8034 0.9246 -0.4546 13364TIP3 H296667 8.125 2.653 11.261 0.6395 -0.4748 1.1913 13365TIP3 OH296668 5.506 7.117 11.928 0.2846 0.1638 -0.1021 13365TIP3 H196669 5.568 7.189 11.939 -0.3810 0.5677 1.2033 13365TIP3 H296670 5.423 7.159 11.905 -0.4699 -0.0232 2.0792 13366TIP3 OH296671 5.100 5.305 0.157 -0.0991 -0.3898 0.4297 13366TIP3 H196672 5.052 5.287 0.238 0.9509 -0.0334 1.1581 13366TIP3 H296673 5.192 5.304 0.184 0.2950 -0.7515 -0.8639 13367TIP3 OH296674 6.394 5.125 9.618 -0.3429 -0.4089 0.3431 13367TIP3 H196675 6.408 5.178 9.696 -1.4874 -1.2305 1.1503 13367TIP3 H296676 6.444 5.045 9.633 1.6127 0.4747 -0.9964 13368TIP3 OH296677 10.186 7.233 11.572 -0.0379 0.0754 -0.2386 13368TIP3 H196678 10.153 7.168 11.634 0.4665 -0.4749 -0.5321 13368TIP3 H296679 10.188 7.187 11.488 0.5660 0.3895 -0.4029 13369TIP3 OH296680 0.573 3.898 9.878 0.4043 -0.2719 -0.2764 13369TIP3 H196681 0.504 3.943 9.928 1.6095 0.5553 0.6804 13369TIP3 H296682 0.580 3.949 9.797 -0.0566 -0.3364 -0.3637 13370TIP3 OH296683 5.017 3.202 4.034 -0.0855 -0.6659 0.2131 13370TIP3 H196684 5.088 3.266 4.035 -2.5662 2.3308 0.7153 13370TIP3 H296685 5.016 3.168 3.945 0.4233 1.2012 -0.5507 13371TIP3 OH296686 5.325 1.569 10.463 -0.3040 -0.1973 0.5147 13371TIP3 H196687 5.316 1.662 10.486 -0.8733 0.9510 -3.5220 13371TIP3 H296688 5.237 1.534 10.474 -0.5062 0.2433 0.3586 13372TIP3 OH296689 0.982 7.903 10.588 -0.0824 0.0073 -0.1718 13372TIP3 H196690 0.985 7.896 10.492 3.2511 -2.1041 -0.0676 13372TIP3 H296691 1.056 7.959 10.611 0.3060 -1.0264 1.2250 13373TIP3 OH296692 4.335 2.773 1.759 0.8885 0.1839 -0.2454 13373TIP3 H196693 4.424 2.769 1.794 0.1871 0.8787 1.7903 13373TIP3 H296694 4.311 2.865 1.765 0.7039 0.3703 -2.7333 13374TIP3 OH296695 0.783 7.382 13.586 -0.0391 -0.2231 -0.4262 13374TIP3 H196696 0.750 7.385 13.496 -2.4684 -1.5622 0.3364 13374TIP3 H296697 0.770 7.471 13.619 -4.4452 -0.8486 0.2036 13375TIP3 OH296698 9.065 6.221 1.920 0.3378 0.4941 -0.1061 13375TIP3 H196699 9.008 6.146 1.932 0.6737 0.5352 2.1869 13375TIP3 H296700 9.056 6.243 1.827 0.7363 -2.7454 -1.0412 13376TIP3 OH296701 2.974 1.157 11.744 0.0584 0.4287 -0.3387 13376TIP3 H196702 2.885 1.122 11.742 -0.0852 0.7229 0.4107 13376TIP3 H296703 2.973 1.230 11.683 0.2450 -0.5721 -1.5844 13377TIP3 OH296704 9.021 5.019 13.486 0.3341 0.1168 0.1498 13377TIP3 H196705 9.090 5.084 13.486 1.0117 -0.5682 -1.0081 13377TIP3 H296706 9.054 4.948 13.430 -1.5492 0.0595 -0.9953 13378TIP3 OH296707 9.272 8.580 11.810 0.4453 -0.5977 0.1869 13378TIP3 H196708 9.303 8.624 11.889 2.6920 -0.9577 -0.4299 13378TIP3 H296709 9.348 8.579 11.751 -0.5461 -2.2181 -1.1603 13379TIP3 OH296710 1.898 8.108 8.912 0.4956 -0.0211 -0.4918 13379TIP3 H196711 1.960 8.133 8.981 1.0493 0.2021 -1.0534 13379TIP3 H296712 1.845 8.187 8.899 -1.1739 -0.7888 1.2749 13380TIP3 OH296713 7.478 10.127 13.288 1.2163 0.4303 0.3215 13380TIP3 H196714 7.436 10.195 13.236 -0.8724 -0.1270 1.1630 13380TIP3 H296715 7.545 10.173 13.339 0.5901 1.6623 0.0683 13381TIP3 OH296716 9.206 6.219 9.935 -0.0176 0.6353 0.7792 13381TIP3 H196717 9.204 6.201 9.841 0.1006 -1.2867 1.1176 13381TIP3 H296718 9.289 6.181 9.965 -1.0607 -0.7799 2.0184 13382TIP3 OH296719 5.286 3.929 1.082 0.2137 0.2115 0.2689 13382TIP3 H196720 5.361 3.964 1.034 -1.8238 1.5178 -2.1792 13382TIP3 H296721 5.248 4.005 1.126 -1.2729 0.1765 -0.8763 13383TIP3 OH296722 2.828 5.223 11.557 -0.0862 0.2220 0.4570 13383TIP3 H196723 2.853 5.141 11.599 -1.2581 0.7786 2.3586 13383TIP3 H296724 2.855 5.212 11.466 -0.1439 -2.2336 0.6588 13384TIP3 OH296725 3.706 10.939 2.198 -0.0977 0.2196 -0.3297 13384TIP3 H196726 3.755 10.984 2.267 1.3021 0.5569 -1.5022 13384TIP3 H296727 3.767 10.876 2.161 -1.5119 -1.5271 0.1522 13385TIP3 OH296728 4.272 1.359 0.796 0.4604 0.9176 -0.3269 13385TIP3 H196729 4.292 1.370 0.889 2.6967 0.1084 -0.6422 13385TIP3 H296730 4.216 1.281 0.793 3.2733 -1.2881 0.1712 13386TIP3 OH296731 6.060 9.976 9.189 0.1228 -0.1948 -0.6183 13386TIP3 H196732 6.007 10.050 9.159 0.3310 -0.1744 -0.9486 13386TIP3 H296733 6.091 10.001 9.276 0.7834 0.4257 -1.0220 13387TIP3 OH296734 3.228 11.421 11.344 0.5142 -0.1863 -0.0731 13387TIP3 H196735 3.232 11.345 11.286 2.9879 -0.6865 0.6122 13387TIP3 H296736 3.257 11.494 11.290 -2.2385 0.4393 -0.8429 13388TIP3 OH296737 5.728 9.120 2.003 -0.1597 0.0034 -0.0583 13388TIP3 H196738 5.790 9.047 2.013 -0.4974 -0.2297 0.3598 13388TIP3 H296739 5.697 9.113 1.913 -1.0655 -1.0850 0.3096 13389TIP3 OH296740 8.702 1.544 11.821 -0.6368 0.1570 -0.1888 13389TIP3 H196741 8.768 1.525 11.888 -2.1245 -2.0966 0.7476 13389TIP3 H296742 8.635 1.595 11.867 -1.9822 -1.9514 0.3198 13390TIP3 OH296743 10.433 9.091 4.263 0.5057 -0.2462 0.3971 13390TIP3 H196744 10.376 9.065 4.336 -0.3442 0.3775 -0.0346 13390TIP3 H296745 10.425 9.019 4.200 0.7182 -0.4709 0.6221 13391TIP3 OH296746 7.069 8.536 9.225 0.1328 0.1442 -0.2892 13391TIP3 H196747 7.031 8.472 9.166 -0.3228 1.5493 -1.5626 13391TIP3 H296748 7.147 8.493 9.260 1.0763 -0.3192 -2.8135 13392TIP3 OH296749 3.121 1.637 9.121 0.0993 -0.5612 -0.0712 13392TIP3 H196750 3.055 1.681 9.067 -1.2790 0.5768 2.4126 13392TIP3 H296751 3.141 1.557 9.073 -3.4692 -1.1988 -0.7257 13393TIP3 OH296752 11.131 10.180 10.359 0.2343 -0.1011 -0.7982 13393TIP3 H196753 11.202 10.155 10.300 0.3572 -0.3983 -0.5241 13393TIP3 H296754 11.138 10.120 10.433 1.0624 1.2679 0.2873 13394TIP3 OH296755 4.788 5.413 2.416 -0.4652 0.4174 -0.4299 13394TIP3 H196756 4.733 5.381 2.345 0.7906 0.4775 -1.4758 13394TIP3 H296757 4.753 5.372 2.495 -0.5168 -1.4663 -1.3779 13395TIP3 OH296758 7.583 3.046 8.295 -0.7672 -0.0302 0.2803 13395TIP3 H196759 7.509 2.995 8.264 -1.0687 1.0072 -0.7444 13395TIP3 H296760 7.570 3.133 8.260 -1.1441 1.2845 3.3313 13396TIP3 OH296761 3.256 3.292 0.120 -0.5236 0.0377 0.3936 13396TIP3 H196762 3.338 3.310 0.167 0.7497 1.8072 -2.2640 13396TIP3 H296763 3.270 3.206 0.080 1.6755 1.7255 -2.9076 13397TIP3 OH296764 8.336 6.204 12.690 -0.2713 0.0061 -0.2372 13397TIP3 H196765 8.327 6.150 12.612 2.6649 -2.0881 0.6924 13397TIP3 H296766 8.369 6.288 12.658 0.9045 -0.8225 -1.2772 13398TIP3 OH296767 1.812 6.747 7.953 0.2532 0.1499 0.2194 13398TIP3 H196768 1.879 6.814 7.939 1.1602 -0.5753 0.9712 13398TIP3 H296769 1.815 6.728 8.046 0.9672 -1.8950 -0.1657 13399TIP3 OH296770 4.021 0.001 9.277 -0.3386 0.0215 0.3920 13399TIP3 H196771 4.013 -0.006 9.182 0.2191 -0.3070 0.3634 13399TIP3 H296772 4.024 0.095 9.294 -0.3705 0.0809 0.0789 13400TIP3 OH296773 8.883 10.590 11.754 -0.4003 -0.1511 -0.0439 13400TIP3 H196774 8.895 10.516 11.694 1.5930 -0.1709 0.3103 13400TIP3 H296775 8.790 10.610 11.749 -1.1280 -3.0200 0.2183 13401TIP3 OH296776 8.093 10.241 2.343 -0.2405 0.5055 -0.1262 13401TIP3 H196777 8.107 10.160 2.391 1.5876 0.4456 -0.6771 13401TIP3 H296778 8.031 10.219 2.274 2.6621 -1.3754 -2.3609 13402TIP3 OH296779 7.875 10.438 12.531 -0.3088 -0.0637 0.3050 13402TIP3 H196780 7.926 10.494 12.589 -0.3496 -0.9462 1.2172 13402TIP3 H296781 7.913 10.351 12.542 -0.6268 -0.3290 -0.6364 13403TIP3 OH296782 2.543 2.088 10.213 -0.6374 0.0373 -0.3960 13403TIP3 H196783 2.615 2.066 10.273 1.3594 3.6535 -1.1523 13403TIP3 H296784 2.464 2.074 10.265 0.8288 -0.0790 1.9812 13404TIP3 OH296785 2.772 3.164 3.006 -0.6895 -0.4302 0.6548 13404TIP3 H196786 2.751 3.189 3.096 1.1360 0.1393 0.9628 13404TIP3 H296787 2.867 3.155 3.005 -0.8134 -2.2164 -0.7915 13405TIP3 OH296788 2.412 5.419 0.271 0.3527 -0.0999 -0.3139 13405TIP3 H196789 2.477 5.383 0.332 -0.2099 -0.5005 0.0592 13405TIP3 H296790 2.420 5.365 0.193 0.0683 -0.5294 -0.0519 13406TIP3 OH296791 1.528 3.622 2.486 -0.0764 0.0421 0.0223 13406TIP3 H196792 1.507 3.650 2.575 -0.0878 -1.3507 0.4722 13406TIP3 H296793 1.623 3.632 2.480 0.3581 -2.5722 1.2207 13407TIP3 OH296794 6.862 11.616 10.336 0.3391 0.3806 0.4258 13407TIP3 H196795 6.925 11.619 10.264 0.1371 -1.1569 0.1543 13407TIP3 H296796 6.894 11.548 10.394 -0.0654 0.8852 1.2731 13408TIP3 OH296797 4.603 7.633 2.659 -0.1180 -0.4584 0.0578 13408TIP3 H196798 4.515 7.595 2.648 -0.7704 0.4175 1.8367 13408TIP3 H296799 4.647 7.575 2.720 -0.4722 0.5540 1.3326 13409TIP3 OH296800 8.399 5.402 9.939 -0.0927 -0.0410 -0.3746 13409TIP3 H196801 8.441 5.487 9.928 -0.6729 0.0627 -2.0340 13409TIP3 H296802 8.471 5.342 9.961 0.3391 0.8160 0.6654 13410TIP3 OH296803 10.456 6.140 10.205 -0.3362 0.1552 -0.1603 13410TIP3 H196804 10.360 6.143 10.212 -0.2274 0.2170 1.8793 13410TIP3 H296805 10.481 6.232 10.193 -0.5185 0.2044 -0.1775 13411TIP3 OH296806 7.170 1.662 0.317 0.4508 -0.5658 0.0182 13411TIP3 H196807 7.169 1.674 0.222 -0.7373 -1.2910 -0.0744 13411TIP3 H296808 7.148 1.570 0.330 2.0651 -0.8602 0.9687 13412TIP3 OH296809 4.499 1.852 11.056 0.4541 0.0761 -0.5237 13412TIP3 H196810 4.404 1.852 11.042 0.2947 1.6458 0.2921 13412TIP3 H296811 4.517 1.939 11.091 2.3217 0.1064 -1.4572 13413TIP3 OH296812 1.122 1.838 3.602 0.6121 -0.0350 -0.3422 13413TIP3 H196813 1.130 1.880 3.516 0.4719 0.0658 -0.3069 13413TIP3 H296814 1.212 1.829 3.633 0.5829 2.1226 0.5593 13414TIP3 OH296815 6.042 8.953 11.351 0.0006 -0.1645 0.9660 13414TIP3 H196816 5.955 8.990 11.371 0.3710 1.5938 -0.4302 13414TIP3 H296817 6.097 9.029 11.337 1.3981 -1.2827 0.2246 13415TIP3 OH296818 4.684 7.489 0.878 -0.3510 -0.1597 -0.1353 13415TIP3 H196819 4.778 7.474 0.870 -0.2321 0.5856 -0.2521 13415TIP3 H296820 4.651 7.479 0.788 -0.4459 -0.7758 -0.0371 13416TIP3 OH296821 2.574 6.210 0.732 -0.1891 0.1177 0.7728 13416TIP3 H196822 2.550 6.302 0.745 0.4386 0.2931 0.7011 13416TIP3 H296823 2.512 6.179 0.666 -1.3269 0.0973 1.8171 13417TIP3 OH296824 5.824 9.838 2.397 0.1027 -0.1539 -0.1608 13417TIP3 H196825 5.729 9.848 2.402 0.1333 0.2101 -0.2232 13417TIP3 H296826 5.853 9.827 2.488 0.0386 0.1227 -0.1067 13418TIP3 OH296827 1.979 11.550 2.833 0.2044 0.1838 0.0875 13418TIP3 H196828 1.992 11.626 2.776 -0.0041 0.3014 0.1967 13418TIP3 H296829 1.965 11.477 2.772 -0.6550 0.4193 -0.0131 13419TIP3 OH296830 9.647 1.591 0.932 -0.1554 0.5712 -0.6162 13419TIP3 H196831 9.630 1.556 0.845 0.0683 -0.7628 -0.1453 13419TIP3 H296832 9.727 1.642 0.922 1.2188 -1.4993 -0.7515 13420TIP3 OH296833 10.412 5.327 10.839 -0.7096 -0.5014 -0.0141 13420TIP3 H196834 10.499 5.290 10.830 -0.3507 0.2791 0.1489 13420TIP3 H296835 10.379 5.335 10.749 0.4506 1.6314 -0.3314 13421TIP3 OH296836 4.600 9.052 12.294 -0.1493 -0.3143 0.0347 13421TIP3 H196837 4.585 9.037 12.388 0.7025 1.8759 0.5814 13421TIP3 H296838 4.688 9.019 12.278 0.2759 0.6299 0.3677 13422TIP3 OH296839 10.048 9.400 9.870 0.4072 -0.2863 0.3435 13422TIP3 H196840 10.119 9.408 9.934 0.3893 -0.6715 0.4171 13422TIP3 H296841 10.055 9.310 9.838 -1.1158 -0.9202 1.6186 13423TIP3 OH296842 0.345 8.496 11.165 0.1411 -0.0838 0.2198 13423TIP3 H196843 0.329 8.474 11.257 0.2093 -2.3601 -0.2410 13423TIP3 H296844 0.319 8.417 11.117 -1.0105 1.4648 -1.8500 13424TIP3 OH296845 8.315 6.378 11.437 0.1934 0.2846 -0.1294 13424TIP3 H196846 8.397 6.405 11.479 -0.7767 0.5761 1.7072 13424TIP3 H296847 8.332 6.291 11.403 1.3144 0.4246 0.0583 13425TIP3 OH296848 11.407 0.058 3.951 -0.2199 0.4708 0.1414 13425TIP3 H196849 11.455 0.119 3.893 -0.8762 1.6220 0.7707 13425TIP3 H296850 11.395 0.107 4.032 -1.3279 -0.2745 0.4485 13426TIP3 OH296851 9.002 5.112 8.320 0.4961 -0.9615 0.2182 13426TIP3 H196852 9.043 5.162 8.249 -1.5894 0.6295 0.0558 13426TIP3 H296853 9.064 5.041 8.337 0.6611 -2.0417 -3.8390 13427TIP3 OH296854 3.359 3.867 11.880 0.0489 -0.8409 -0.1754 13427TIP3 H196855 3.315 3.945 11.847 1.6759 -0.0567 -0.6344 13427TIP3 H296856 3.400 3.827 11.803 1.7667 -0.4113 0.4543 13428TIP3 OH296857 9.689 5.707 1.864 -0.8016 0.6397 -0.5327 13428TIP3 H196858 9.736 5.767 1.922 0.5120 -0.5575 -0.2822 13428TIP3 H296859 9.635 5.654 1.924 -0.5601 0.3758 -0.5435 13429TIP3 OH296860 5.406 8.154 4.194 -0.5522 0.3565 0.1841 13429TIP3 H196861 5.328 8.169 4.248 -1.0040 -0.0216 -0.3618 13429TIP3 H296862 5.399 8.062 4.167 -0.0945 0.4181 -0.1505 13430TIP3 OH296863 11.026 8.009 10.153 0.2262 0.1525 0.1399 13430TIP3 H196864 10.992 7.919 10.155 0.9882 -0.1393 0.2326 13430TIP3 H296865 11.120 7.999 10.139 0.6546 0.8459 2.0804 13431TIP3 OH296866 0.700 8.007 0.007 0.1217 0.0648 0.1536 13431TIP3 H196867 0.635 8.006 0.077 -0.3520 0.5596 -0.2644 13431TIP3 H296868 0.689 8.093 -0.034 0.6532 -0.0733 -0.2794 13432TIP3 OH296869 7.556 5.978 9.785 0.2464 -0.8449 -0.3833 13432TIP3 H196870 7.605 5.989 9.703 0.7072 -1.8160 -0.2526 13432TIP3 H296871 7.530 6.067 9.809 0.7168 -0.4687 -1.2149 13433TIP3 OH296872 4.823 7.377 10.070 -0.7636 -0.1855 0.2378 13433TIP3 H196873 4.849 7.467 10.090 -1.8403 0.2907 -0.4159 13433TIP3 H296874 4.905 7.329 10.061 -0.1859 0.6593 0.9108 13434TIP3 OH296875 7.183 9.469 12.349 0.7273 0.0407 -0.1442 13434TIP3 H196876 7.273 9.455 12.380 0.3991 0.2873 0.9640 13434TIP3 H296877 7.183 9.434 12.260 2.1047 0.6813 -0.4194 13435TIP3 OH296878 9.791 9.161 9.208 -0.0402 -0.4248 -0.2918 13435TIP3 H196879 9.843 9.171 9.129 1.3513 1.1280 0.7616 13435TIP3 H296880 9.731 9.236 9.207 1.8556 1.2175 1.4182 13436TIP3 OH296881 8.564 4.996 0.552 0.3956 0.0337 -0.9611 13436TIP3 H196882 8.583 5.073 0.499 2.1548 1.1798 1.1738 13436TIP3 H296883 8.593 4.922 0.498 0.1048 0.9545 -2.4256 13437TIP3 OH296884 0.813 1.581 3.307 0.5916 -0.0669 -0.0167 13437TIP3 H196885 0.896 1.548 3.271 0.5242 0.3396 -0.5683 13437TIP3 H296886 0.790 1.518 3.375 1.3991 -0.1374 0.2101 13438TIP3 OH296887 11.384 7.069 11.456 -0.1575 -0.8564 0.1798 13438TIP3 H196888 11.473 7.081 11.489 -0.6228 -2.5498 2.1824 13438TIP3 H296889 11.346 7.158 11.458 1.0197 -0.3459 0.7021 13439TIP3 OH296890 8.156 5.050 2.190 0.5642 0.3054 -0.0607 13439TIP3 H196891 8.085 5.009 2.239 -0.1817 0.8569 -0.6522 13439TIP3 H296892 8.236 5.019 2.233 0.0584 -1.9991 -0.6581 13440TIP3 OH296893 9.343 8.563 4.198 -0.2204 0.0336 -0.3631 13440TIP3 H196894 9.433 8.583 4.173 -0.5635 0.6765 -1.0964 13440TIP3 H296895 9.300 8.648 4.204 -0.8376 -0.2822 -0.2143 13441TIP3 OH296896 10.570 6.110 13.477 0.0329 0.7003 -0.1218 13441TIP3 H196897 10.621 6.069 13.547 0.3942 -0.3544 -0.9636 13441TIP3 H296898 10.630 6.114 13.403 -1.4849 -2.1481 -1.6844 13442TIP3 OH296899 4.553 5.921 1.179 -0.3514 -0.1619 0.4193 13442TIP3 H196900 4.493 5.930 1.253 -0.6763 0.6926 0.0608 13442TIP3 H296901 4.501 5.947 1.102 0.3890 0.2970 0.0681 13443TIP3 OH296902 9.155 0.158 12.384 0.0334 -0.5778 -0.0295 13443TIP3 H196903 9.061 0.150 12.366 0.1283 -0.1131 -0.7381 13443TIP3 H296904 9.196 0.164 12.298 0.4667 1.9952 0.2868 13444TIP3 OH296905 5.524 9.213 10.161 -0.7841 0.4725 0.2248 13444TIP3 H196906 5.591 9.147 10.146 -0.4937 1.1370 -1.6600 13444TIP3 H296907 5.536 9.240 10.252 0.8017 -0.1818 0.2299 13445TIP3 OH296908 6.570 10.237 9.876 -0.2949 0.0699 -0.1940 13445TIP3 H196909 6.636 10.271 9.816 -0.9818 1.6971 -0.0709 13445TIP3 H296910 6.539 10.314 9.924 -2.3063 -0.6392 -0.2704 13446TIP3 OH296911 5.909 2.450 9.216 0.4151 0.2256 0.0439 13446TIP3 H196912 5.872 2.534 9.188 -0.7359 -0.2079 0.2142 13446TIP3 H296913 5.848 2.384 9.181 0.9819 -0.5065 0.4151 13447TIP3 OH296914 5.404 5.980 9.930 0.2433 0.3485 0.6063 13447TIP3 H196915 5.370 5.995 10.019 0.2635 1.4679 0.4451 13447TIP3 H296916 5.497 5.965 9.943 0.2774 0.6752 0.7694 13448TIP3 OH296917 11.289 2.744 12.770 -0.3385 0.1428 -0.1488 13448TIP3 H196918 11.336 2.709 12.694 1.4599 0.6414 0.6889 13448TIP3 H296919 11.241 2.669 12.805 1.1054 -0.8095 -0.1153 13449TIP3 OH296920 1.641 7.261 10.100 -0.2271 0.0490 0.6825 13449TIP3 H196921 1.698 7.332 10.130 -0.6193 -0.0576 1.7585 13449TIP3 H296922 1.573 7.305 10.048 -0.5639 0.5047 1.4811 13450TIP3 OH296923 2.139 9.660 0.044 -0.2024 -0.2201 -0.0615 13450TIP3 H196924 2.177 9.655 -0.044 1.4413 2.2178 0.4330 13450TIP3 H296925 2.045 9.669 0.028 -0.0212 -0.6003 -1.5270 13451TIP3 OH296926 10.546 6.649 11.272 0.2967 -0.8332 -0.1183 13451TIP3 H196927 10.469 6.704 11.254 0.0370 -0.5784 1.6615 13451TIP3 H296928 10.514 6.582 11.332 1.7962 0.2824 2.0528 13452TIP3 OH296929 4.232 8.203 8.509 0.2133 -0.3893 -0.2747 13452TIP3 H196930 4.175 8.262 8.559 -2.5802 -0.4289 -3.0797 13452TIP3 H296931 4.248 8.130 8.569 0.6193 1.4051 1.9706 13453TIP3 OH296932 2.774 7.748 11.345 0.7723 -0.4530 -0.0263 13453TIP3 H196933 2.710 7.771 11.412 0.9143 0.5129 -0.2103 13453TIP3 H296934 2.769 7.820 11.281 0.5386 -1.4083 -1.1259 13454TIP3 OH296935 8.627 2.140 11.615 0.1189 0.3995 -0.4906 13454TIP3 H196936 8.571 2.180 11.682 -1.2645 -1.9443 -0.1475 13454TIP3 H296937 8.680 2.212 11.582 -0.2298 1.9388 2.0622 13455TIP3 OH296938 1.541 7.384 1.175 -0.1005 -0.4128 0.3147 13455TIP3 H196939 1.524 7.469 1.136 -0.3670 -0.7927 -0.3999 13455TIP3 H296940 1.519 7.395 1.268 0.0393 0.3406 0.2600 13456TIP3 OH296941 7.138 5.855 9.604 -0.2846 -0.0173 -0.9349 13456TIP3 H196942 7.068 5.803 9.645 -2.3728 0.6418 -3.3671 13456TIP3 H296943 7.212 5.848 9.664 -2.2558 -1.2142 1.5375 13457TIP3 OH296944 7.775 1.320 9.415 0.1723 0.2433 0.7260 13457TIP3 H196945 7.810 1.288 9.332 0.5759 1.2014 0.5146 13457TIP3 H296946 7.681 1.334 9.397 0.3676 1.0150 0.2350 13458TIP3 OH296947 10.760 4.156 9.484 0.6117 -0.1102 -0.4150 13458TIP3 H196948 10.824 4.161 9.555 -0.6689 -2.4863 1.0524 13458TIP3 H296949 10.809 4.122 9.410 0.9680 -2.9323 0.9918 13459TIP3 OH296950 2.156 0.784 8.505 0.4136 -0.1380 -0.0990 13459TIP3 H196951 2.158 0.736 8.588 -1.3355 -1.0245 -0.5234 13459TIP3 H296952 2.231 0.843 8.510 -0.5973 1.1000 2.8717 13460TIP3 OH296953 3.053 7.012 1.175 -0.1338 -0.0122 0.7442 13460TIP3 H196954 3.066 6.937 1.233 1.2846 0.9813 1.7916 13460TIP3 H296955 2.999 7.073 1.227 -2.2132 -0.6978 -0.5034 13461TIP3 OH296956 3.124 3.751 13.573 0.1060 -0.0006 0.5337 13461TIP3 H196957 3.034 3.735 13.546 0.1875 -1.7692 1.2047 13461TIP3 H296958 3.175 3.741 13.493 -0.2234 0.4950 0.2538 13462TIP3 OH296959 11.532 6.828 2.409 -0.3224 -0.1385 -0.6304 13462TIP3 H196960 11.560 6.918 2.390 -0.1486 -0.1053 -0.2150 13462TIP3 H296961 11.579 6.804 2.488 -0.4721 -0.5514 -0.6638 13463TIP3 OH296962 10.733 4.600 13.391 -0.0711 -0.6435 -0.6436 13463TIP3 H196963 10.823 4.596 13.357 0.6234 -0.6170 1.0626 13463TIP3 H296964 10.703 4.510 13.393 0.2376 -0.7448 -0.4752 13464TIP3 OH296965 7.570 5.780 0.666 0.2465 -0.0841 -0.0270 13464TIP3 H196966 7.500 5.840 0.640 -1.1370 -0.7034 1.9809 13464TIP3 H296967 7.604 5.817 0.747 1.3783 -0.4828 -0.3061 13465TIP3 OH296968 2.892 6.113 2.648 0.2844 0.2379 -0.0041 13465TIP3 H196969 2.894 6.099 2.743 4.3019 1.3244 0.2765 13465TIP3 H296970 2.899 6.025 2.611 2.8499 -0.0473 0.9623 13466TIP3 OH296971 7.806 9.705 12.248 -0.3418 -0.2361 -0.2013 13466TIP3 H196972 7.797 9.691 12.342 -0.1874 -0.5576 -0.2313 13466TIP3 H296973 7.840 9.621 12.215 0.0176 0.0169 -0.4813 13467TIP3 OH296974 11.515 9.173 13.450 -0.2088 -0.6998 -0.2154 13467TIP3 H196975 11.599 9.138 13.480 0.2892 0.5754 -0.0780 13467TIP3 H296976 11.450 9.113 13.487 0.5166 -0.4109 1.6242 13468TIP3 OH296977 10.828 4.899 13.523 0.8762 0.4376 -0.0764 13468TIP3 H196978 10.877 4.906 13.441 -0.1736 0.4047 -0.7162 13468TIP3 H296979 10.798 4.808 13.525 1.6419 0.1834 0.7954 13469TIP3 OH296980 10.751 5.047 3.420 0.5138 0.2025 -0.1036 13469TIP3 H196981 10.742 5.086 3.332 -0.6656 0.0856 -0.0488 13469TIP3 H296982 10.722 4.957 3.409 1.8236 -0.2739 0.0993 13470TIP3 OH296983 1.408 6.888 12.372 -0.0802 -0.3365 0.2212 13470TIP3 H196984 1.463 6.893 12.451 -0.7968 -3.4318 1.0628 13470TIP3 H296985 1.461 6.837 12.310 -1.1682 -1.6388 0.3227 13471TIP3 OH296986 9.552 3.745 2.681 -0.4148 -0.1367 -0.1660 13471TIP3 H196987 9.567 3.651 2.674 -3.5102 -0.7365 -0.1581 13471TIP3 H296988 9.543 3.762 2.774 2.8178 0.7762 0.0980 13472TIP3 OH296989 0.724 3.520 2.738 0.1081 0.3368 -0.0798 13472TIP3 H196990 0.736 3.614 2.755 -1.9850 0.3294 2.0098 13472TIP3 H296991 0.631 3.511 2.718 0.4977 -1.1895 -1.4080 13473TIP3 OH296992 0.229 2.203 12.196 0.4456 -0.2140 0.3482 13473TIP3 H196993 0.309 2.169 12.237 -0.2751 0.1459 2.1667 13473TIP3 H296994 0.206 2.138 12.130 1.7325 -0.7942 0.4385 13474TIP3 OH296995 11.170 7.864 10.473 -0.4662 -0.0753 -0.4248 13474TIP3 H196996 11.082 7.870 10.508 -0.3799 0.4364 -0.2936 13474TIP3 H296997 11.157 7.845 10.380 -0.6991 -0.8148 -0.2455 13475TIP3 OH296998 8.364 3.721 8.916 -0.4244 -0.0427 -0.5646 13475TIP3 H196999 8.367 3.782 8.842 -1.4190 0.1182 -0.4772 13475TIP3 H297000 8.309 3.764 8.981 2.3170 0.9112 1.2978 13476TIP3 OH297001 10.456 8.380 10.774 0.1599 0.3253 0.0213 13476TIP3 H197002 10.502 8.322 10.835 -0.6277 -0.7881 -0.4153 13476TIP3 H297003 10.498 8.465 10.786 0.3496 0.0272 1.7678 13477TIP3 OH297004 10.258 5.428 12.817 0.1939 -0.2255 0.2091 13477TIP3 H197005 10.174 5.408 12.859 1.1092 -0.3994 2.0265 13477TIP3 H297006 10.253 5.522 12.797 -0.4260 -0.2381 0.2703 13478TIP3 OH297007 10.515 5.980 12.754 -0.4045 -0.1348 -0.0274 13478TIP3 H197008 10.516 6.069 12.720 -0.3297 0.2145 0.8781 13478TIP3 H297009 10.533 5.925 12.677 0.7639 0.6938 -0.3680 13479TIP3 OH297010 11.534 9.175 3.859 -0.0235 -0.4088 0.0954 13479TIP3 H197011 11.513 9.224 3.779 0.4234 1.2568 0.9508 13479TIP3 H297012 11.587 9.235 3.911 -0.4043 -1.3974 1.7179 13480TIP3 OH297013 10.895 2.934 0.314 -0.5415 -0.0706 -0.0218 13480TIP3 H197014 10.875 2.877 0.388 0.6798 0.9922 1.1574 13480TIP3 H297015 10.948 2.879 0.256 1.1298 -0.0054 1.3810 13481TIP3 OH297016 9.400 0.460 11.424 -0.4161 0.1926 0.1299 13481TIP3 H197017 9.435 0.476 11.337 0.4472 1.5312 0.6891 13481TIP3 H297018 9.453 0.387 11.458 0.0091 0.4127 -0.0503 13482TIP3 OH297019 6.478 8.871 2.337 -0.4854 -0.3508 0.0925 13482TIP3 H197020 6.515 8.914 2.414 0.4470 -0.0022 -0.5303 13482TIP3 H297021 6.551 8.820 2.301 -0.7992 -0.1864 -0.7873 13483TIP3 OH297022 8.016 6.743 9.431 -0.1279 0.0925 -0.2424 13483TIP3 H197023 8.023 6.778 9.520 0.2929 -1.3487 0.3238 13483TIP3 H297024 7.924 6.755 9.408 -1.0236 -2.2886 1.6426 13484TIP3 OH297025 6.559 7.819 11.219 -0.5745 0.1090 -0.1325 13484TIP3 H197026 6.546 7.756 11.148 -1.2253 -0.2045 0.2537 13484TIP3 H297027 6.471 7.850 11.240 -0.1825 1.7600 -0.8547 13485TIP3 OH297028 5.275 4.741 11.218 -0.1381 0.1052 -0.5999 13485TIP3 H197029 5.180 4.753 11.227 -0.0141 -0.1242 1.4507 13485TIP3 H297030 5.290 4.651 11.246 0.5977 -0.2646 -2.0480 13486TIP3 OH297031 5.672 7.452 3.448 -0.1585 1.1096 0.0541 13486TIP3 H197032 5.708 7.364 3.445 0.0402 1.1855 0.1721 13486TIP3 H297033 5.748 7.509 3.442 0.0245 1.2989 2.8009 13487TIP3 OH297034 6.484 11.412 12.158 0.0376 0.3556 0.3494 13487TIP3 H197035 6.391 11.390 12.153 0.4664 -1.3467 -1.4712 13487TIP3 H297036 6.526 11.333 12.191 0.9302 0.8598 0.4612 13488TIP3 OH297037 10.599 0.375 0.131 0.2256 0.7764 -0.5528 13488TIP3 H197038 10.590 0.443 0.065 -0.2628 0.2905 -0.9955 13488TIP3 H297039 10.674 0.403 0.185 1.2816 0.6762 -1.9092 13489TIP3 OH297040 2.343 5.345 9.868 0.0461 0.0645 0.4817 13489TIP3 H197041 2.417 5.302 9.826 1.0696 1.4172 0.8529 13489TIP3 H297042 2.299 5.274 9.916 0.5962 -0.9110 -0.4126 13490TIP3 OH297043 7.969 7.500 12.473 -0.4019 -0.1869 -0.2179 13490TIP3 H197044 8.040 7.558 12.499 -0.6123 0.3207 -0.7309 13490TIP3 H297045 7.896 7.560 12.454 -0.7931 -0.6613 -0.2060 13491TIP3 OH297046 7.743 9.640 0.280 -0.1020 0.1355 -0.5048 13491TIP3 H197047 7.800 9.677 0.348 -1.5701 -0.1866 0.9585 13491TIP3 H297048 7.733 9.548 0.303 -1.4855 0.2557 -0.5030 13492TIP3 OH297049 1.321 4.781 0.237 -0.1347 0.5807 0.0027 13492TIP3 H197050 1.281 4.711 0.186 0.3903 -0.5679 1.1148 13492TIP3 H297051 1.254 4.804 0.302 -0.4077 1.3205 -0.5253 13493TIP3 OH297052 8.903 1.777 11.940 0.2714 0.5700 -0.1856 13493TIP3 H197053 8.979 1.779 11.997 1.2103 -0.2365 -1.3601 13493TIP3 H297054 8.939 1.789 11.852 -0.9857 0.4092 -0.7445 13494TIP3 OH297055 4.528 8.638 0.226 0.7225 0.3522 -0.2227 13494TIP3 H197056 4.438 8.661 0.248 0.5134 0.2954 -0.9787 13494TIP3 H297057 4.521 8.552 0.184 1.0269 0.7059 -1.0053 13495TIP3 OH297058 0.077 11.157 2.130 -0.2172 0.4704 -0.1052 13495TIP3 H197059 0.037 11.120 2.051 -0.4497 0.6094 -0.0530 13495TIP3 H297060 0.101 11.081 2.183 -2.9894 0.3640 1.1647 13496TIP3 OH297061 3.952 3.470 12.570 0.9897 0.0934 -0.6197 13496TIP3 H197062 3.877 3.430 12.615 0.1664 0.3768 -1.7177 13496TIP3 H297063 3.966 3.553 12.615 2.0201 -0.8816 0.9699 13497TIP3 OH297064 9.833 6.461 11.426 0.2623 -0.3736 -0.6487 13497TIP3 H197065 9.899 6.465 11.495 1.6069 -2.2928 -1.7143 13497TIP3 H297066 9.821 6.552 11.399 0.8410 0.2460 1.0439 13498TIP3 OH297067 0.027 4.517 11.190 -0.2907 0.0819 0.3591 13498TIP3 H197068 0.056 4.529 11.281 0.5423 -0.4384 0.1802 13498TIP3 H297069 0.099 4.469 11.149 -0.2055 1.1891 -0.8413 13499TIP3 OH297070 11.513 8.426 3.061 -0.4271 0.4056 -0.1757 13499TIP3 H197071 11.530 8.339 3.025 0.4889 0.3453 0.3726 13499TIP3 H297072 11.467 8.410 3.144 -1.0919 0.4888 -0.5187 13500TIP3 OH297073 7.733 3.799 9.070 -0.0203 -0.1477 -0.3261 13500TIP3 H197074 7.665 3.858 9.037 0.4305 0.4515 -0.1886 13500TIP3 H297075 7.811 3.853 9.077 0.4839 -0.8390 -0.5028 13501TIP3 OH297076 3.841 5.264 12.115 0.1322 -0.0375 0.1898 13501TIP3 H197077 3.869 5.179 12.149 -0.9208 -0.4623 0.0637 13501TIP3 H297078 3.907 5.326 12.144 0.1175 -0.6578 1.5974 13502TIP3 OH297079 9.553 2.677 4.330 -0.4009 -0.2437 0.2379 13502TIP3 H197080 9.610 2.698 4.256 0.0239 -0.5623 0.4671 13502TIP3 H297081 9.550 2.757 4.383 -0.2892 -0.1788 0.1448 13503TIP3 OH297082 2.420 0.864 9.914 0.5005 0.8674 -0.3737 13503TIP3 H197083 2.502 0.817 9.901 -0.9558 -1.5838 -1.3217 13503TIP3 H297084 2.371 0.811 9.977 -1.0920 1.2755 -1.2065 13504TIP3 OH297085 7.074 3.797 8.723 -0.0925 -0.0211 -0.5069 13504TIP3 H197086 7.077 3.715 8.674 -0.5341 0.3400 -1.1542 13504TIP3 H297087 6.982 3.824 8.718 0.1664 0.8360 -0.8593 13505TIP3 OH297088 8.029 5.888 10.978 0.8131 -0.2430 0.0967 13505TIP3 H197089 8.053 5.959 10.919 0.1178 -1.5629 -1.8518 13505TIP3 H297090 8.033 5.809 10.924 -0.6836 -1.4073 1.5819 13506TIP3 OH297091 9.649 5.487 1.524 -0.2479 0.2709 -0.1917 13506TIP3 H197092 9.557 5.471 1.504 0.3806 -0.7666 -2.7341 13506TIP3 H297093 9.667 5.433 1.601 -1.4915 -0.4721 -0.3900 13507TIP3 OH297094 9.145 8.151 4.419 -0.9289 0.2229 0.0368 13507TIP3 H197095 9.115 8.061 4.417 0.7030 -0.3718 0.8596 13507TIP3 H297096 9.198 8.161 4.340 0.4777 -0.1650 0.8879 13508TIP3 OH297097 11.226 10.503 0.263 0.4017 -0.4785 1.0535 13508TIP3 H197098 11.300 10.444 0.274 -1.3113 -2.4576 2.8960 13508TIP3 H297099 11.163 10.454 0.211 -0.4830 0.2679 1.3862 13509TIP3 OH297100 8.990 8.803 1.963 0.2468 -0.6924 -0.0257 13509TIP3 H197101 8.916 8.810 2.023 -1.4544 2.3343 -2.1783 13509TIP3 H297102 9.014 8.711 1.964 -0.6523 -1.0519 4.0302 13510TIP3 OH297103 0.025 8.320 3.465 0.1045 -0.4824 -0.3425 13510TIP3 H197104 0.087 8.391 3.450 -0.6466 -0.1560 -2.2043 13510TIP3 H297105 0.072 8.259 3.522 0.6126 1.6603 1.6536 13511TIP3 OH297106 7.497 10.941 10.631 0.2417 -0.0525 -0.1182 13511TIP3 H197107 7.535 11.024 10.660 -0.4258 -0.4753 2.2199 13511TIP3 H297108 7.498 10.886 10.709 0.8581 -2.3667 -1.6585 13512TIP3 OH297109 10.009 6.348 12.435 0.2796 -0.3919 0.2121 13512TIP3 H197110 10.070 6.337 12.508 -0.4437 0.8674 1.0413 13512TIP3 H297111 10.062 6.389 12.366 0.2790 1.2504 1.1338 13513TIP3 OH297112 9.553 8.237 4.109 0.6912 0.9057 -0.1130 13513TIP3 H197113 9.535 8.237 4.015 0.0506 0.5201 0.0060 13513TIP3 H297114 9.557 8.145 4.133 0.0590 0.9971 0.3796 13514TIP3 OH297115 5.292 9.279 0.965 -0.0792 -0.4825 -1.0473 13514TIP3 H197116 5.356 9.227 0.917 -0.0832 -1.9458 0.4309 13514TIP3 H297117 5.214 9.223 0.969 0.1023 -0.6724 1.0737 13515TIP3 OH297118 7.180 5.097 9.614 0.5773 -0.7234 0.2738 13515TIP3 H197119 7.111 5.064 9.556 -0.4125 -1.0303 1.5877 13515TIP3 H297120 7.181 5.192 9.598 0.8877 -0.8899 -0.8114 13516TIP3 OH297121 4.072 4.693 9.366 0.3305 -0.1510 0.1166 13516TIP3 H197122 4.118 4.630 9.310 0.9258 0.6610 -0.3349 13516TIP3 H297123 4.116 4.777 9.349 -2.0552 0.9485 -1.2658 13517TIP3 OH297124 1.003 4.096 1.375 0.2851 -0.2449 -0.1651 13517TIP3 H197125 0.925 4.061 1.333 1.6955 -1.9042 -1.6298 13517TIP3 H297126 1.034 4.165 1.316 0.6667 -0.5546 -0.3345 13518TIP3 OH297127 10.822 5.614 9.054 0.8404 -0.6433 0.5802 13518TIP3 H197128 10.864 5.630 8.970 2.1985 -0.1991 1.3145 13518TIP3 H297129 10.746 5.559 9.033 0.8353 -0.0745 -0.9804 13519TIP3 OH297130 5.234 1.223 1.991 0.0565 -0.5258 0.1294 13519TIP3 H197131 5.315 1.239 2.039 -1.2630 0.5846 2.1408 13519TIP3 H297132 5.199 1.310 1.973 -0.8726 -0.9880 -0.3986 13520TIP3 OH297133 4.933 10.322 4.079 0.4960 -0.2340 -0.6321 13520TIP3 H197134 4.996 10.388 4.105 0.6974 -0.1013 -1.4139 13520TIP3 H297135 4.878 10.366 4.013 0.7635 -0.8923 -1.3167 13521TIP3 OH297136 8.316 6.464 10.333 0.6460 -0.1879 -0.0842 13521TIP3 H197137 8.348 6.477 10.423 0.4047 0.8799 -0.1379 13521TIP3 H297138 8.231 6.421 10.344 0.9071 -0.6516 0.1673 13522TIP3 OH297139 0.405 7.689 10.217 -0.4958 -0.0087 -0.2303 13522TIP3 H197140 0.409 7.593 10.217 -2.5534 -0.1429 -0.3599 13522TIP3 H297141 0.328 7.710 10.270 1.3160 1.7242 1.9083 13523TIP3 OH297142 7.266 0.938 12.819 -0.0941 0.3088 0.0380 13523TIP3 H197143 7.214 0.992 12.761 -2.6727 -2.1204 -0.1291 13523TIP3 H297144 7.215 0.933 12.900 0.6240 -0.8801 0.4557 13524TIP3 OH297145 1.946 8.364 0.444 -0.3072 0.7758 0.5147 13524TIP3 H197146 1.937 8.432 0.377 -2.2889 0.2866 0.2393 13524TIP3 H297147 2.015 8.396 0.502 0.7585 1.6867 -1.1681 13525TIP3 OH297148 3.387 6.795 12.347 0.0640 0.1135 0.4315 13525TIP3 H197149 3.295 6.791 12.322 -0.6205 3.0394 1.9787 13525TIP3 H297150 3.432 6.824 12.268 -0.5668 -0.0088 0.0206 13526TIP3 OH297151 10.944 8.649 12.158 0.0686 0.2573 0.9249 13526TIP3 H197152 10.974 8.567 12.197 -0.4830 1.0366 3.1084 13526TIP3 H297153 10.902 8.696 12.230 -1.7245 1.4672 -0.7892 13527TIP3 OH297154 0.779 6.028 9.810 -0.6554 -0.1324 0.1793 13527TIP3 H197155 0.718 6.023 9.736 -1.8454 -0.0226 1.1163 13527TIP3 H297156 0.786 5.938 9.841 -0.2993 -0.1492 0.0579 13528TIP3 OH297157 6.621 3.010 1.166 -0.3857 0.1996 0.1044 13528TIP3 H197158 6.608 3.090 1.217 1.4320 -0.3165 1.4836 13528TIP3 H297159 6.615 2.939 1.231 0.4470 -0.5972 -0.6667 13529TIP3 OH297160 3.007 3.207 9.817 -0.1284 0.0981 -0.1895 13529TIP3 H197161 3.044 3.223 9.904 0.5315 -0.0620 -0.4348 13529TIP3 H297162 2.933 3.269 9.811 -2.3903 -2.1672 1.7878 13530TIP3 OH297163 5.515 6.761 10.342 -0.0342 0.1446 -0.3467 13530TIP3 H197164 5.466 6.815 10.280 -3.5169 -0.3966 1.6485 13530TIP3 H297165 5.517 6.812 10.422 -1.6623 -1.7678 1.0057 13531TIP3 OH297166 8.816 2.310 10.337 -0.8970 -0.3354 -0.0057 13531TIP3 H197167 8.799 2.215 10.339 0.2599 -0.5631 0.1261 13531TIP3 H297168 8.762 2.343 10.265 0.2246 -1.4564 -1.4573 13532TIP3 OH297169 11.096 10.543 4.486 -0.3713 0.7597 0.2467 13532TIP3 H197170 11.066 10.544 4.395 0.7732 -0.1706 -0.1787 13532TIP3 H297171 11.018 10.527 4.538 -1.0245 1.1930 -0.5809 13533TIP3 OH297172 7.427 8.056 1.227 0.4709 0.2859 -0.3517 13533TIP3 H197173 7.470 7.978 1.261 0.4248 -0.0295 -0.9987 13533TIP3 H297174 7.385 8.096 1.303 1.1292 0.0969 0.1226 13534TIP3 OH297175 8.425 0.220 1.684 -0.1697 -0.4384 0.4530 13534TIP3 H197176 8.419 0.125 1.674 -0.2196 -0.3500 -0.4106 13534TIP3 H297177 8.335 0.248 1.702 -0.3630 -0.4385 -0.4495 13535TIP3 OH297178 10.462 11.262 12.547 -0.1634 0.3355 -0.2915 13535TIP3 H197179 10.468 11.310 12.464 -1.6575 -0.0179 -0.6471 13535TIP3 H297180 10.515 11.184 12.533 -0.5582 0.1817 -1.0053 13536TIP3 OH297181 7.338 0.932 3.189 0.3449 -0.2720 -0.2187 13536TIP3 H197182 7.261 0.877 3.205 -1.2104 1.3535 -1.6222 13536TIP3 H297183 7.380 0.939 3.275 -1.0242 -1.2964 0.5857 13537TIP3 OH297184 5.999 2.901 3.852 -0.5816 -0.2495 -0.2711 13537TIP3 H197185 5.905 2.917 3.840 -0.0743 1.7491 -2.2655 13537TIP3 H297186 6.039 2.987 3.840 1.5462 -1.1428 0.0915 13538TIP3 OH297187 9.163 5.140 8.069 -0.1413 -0.5985 -0.4739 13538TIP3 H197188 9.245 5.141 8.118 -1.8083 -1.3921 2.5851 13538TIP3 H297189 9.189 5.160 7.978 3.3863 -1.0055 0.2966 13539TIP3 OH297190 4.559 0.497 13.115 0.1537 -0.1713 0.6020 13539TIP3 H197191 4.623 0.558 13.152 -0.7254 3.3077 -2.9923 13539TIP3 H297192 4.476 0.545 13.118 -1.1959 -2.3448 0.0494 13540TIP3 OH297193 9.819 3.874 8.112 0.4559 -0.4051 -0.0576 13540TIP3 H197194 9.813 3.839 8.023 -0.2351 -0.9544 0.1953 13540TIP3 H297195 9.846 3.799 8.166 -0.0168 -0.3071 0.3277 13541TIP3 OH297196 11.582 5.993 13.317 -0.5647 0.1031 0.1120 13541TIP3 H197197 11.521 6.006 13.244 -1.3390 2.2983 1.0722 13541TIP3 H297198 11.659 6.046 13.293 0.9157 -2.3364 -0.9101 13542TIP3 OH297199 5.565 0.955 9.591 -0.2797 -0.3036 0.5832 13542TIP3 H197200 5.562 1.049 9.609 -2.1764 -0.3417 0.7494 13542TIP3 H297201 5.514 0.916 9.663 0.5385 -1.4727 0.5545 13543TIP3 OH297202 7.742 4.813 2.516 -0.0178 -0.0480 0.5305 13543TIP3 H197203 7.691 4.835 2.438 -0.3212 1.4556 1.1272 13543TIP3 H297204 7.751 4.896 2.563 1.7746 -0.5568 1.1540 13544TIP3 OH297205 2.418 8.129 12.094 0.3206 0.2226 -0.0018 13544TIP3 H197206 2.412 8.208 12.040 1.4047 -0.4607 -1.1666 13544TIP3 H297207 2.331 8.119 12.132 -0.1240 1.3882 -0.6629 13545TIP3 OH297208 7.471 2.287 13.323 -0.5234 0.2937 0.1246 13545TIP3 H197209 7.380 2.265 13.343 -0.7347 0.5163 -0.5406 13545TIP3 H297210 7.518 2.204 13.328 -1.0880 -0.1370 -1.1699 13546TIP3 OH297211 0.465 3.844 12.222 0.3779 0.2079 0.0899 13546TIP3 H197212 0.469 3.807 12.310 -1.2493 -0.0291 0.1010 13546TIP3 H297213 0.554 3.873 12.204 1.7103 -3.3536 0.2268 13547TIP3 OH297214 11.621 7.635 12.731 0.1938 -0.1228 0.2158 13547TIP3 H197215 11.652 7.725 12.729 1.6051 -0.5356 1.3223 13547TIP3 H297216 11.603 7.618 12.823 0.0300 -0.9857 0.0331 13548TIP3 OH297217 10.842 5.375 0.313 -0.0704 -0.7626 -0.3793 13548TIP3 H197218 10.792 5.335 0.383 -0.0136 -0.6337 -0.2632 13548TIP3 H297219 10.891 5.303 0.274 2.7524 -0.3615 2.0492 13549TIP3 OH297220 5.416 1.667 2.372 -0.0655 0.2615 0.4882 13549TIP3 H197221 5.326 1.687 2.344 -0.2123 -0.3596 0.5064 13549TIP3 H297222 5.462 1.751 2.364 -0.2627 0.2661 -0.9771 13550TIP3 OH297223 2.179 5.335 1.696 0.1200 -0.9174 0.2240 13550TIP3 H197224 2.093 5.346 1.736 0.3363 -0.1743 0.5038 13550TIP3 H297225 2.189 5.412 1.639 0.3013 -1.3676 -0.3622 13551TIP3 OH297226 5.120 9.000 9.583 -0.0576 0.0038 -0.3274 13551TIP3 H197227 5.209 9.025 9.557 0.0302 -0.3060 -0.3347 13551TIP3 H297228 5.133 8.949 9.663 -0.4033 1.8734 0.9861 13552TIP3 OH297229 10.372 7.619 10.046 -0.3371 -0.1348 -0.7674 13552TIP3 H197230 10.337 7.635 9.959 -0.1785 2.1723 -0.4628 13552TIP3 H297231 10.467 7.614 10.034 -0.3189 0.1326 -0.7340 13553TIP3 OH297232 2.287 6.628 9.764 0.3106 0.5341 0.1692 13553TIP3 H197233 2.323 6.550 9.722 -3.3639 -0.5626 -1.3691 13553TIP3 H297234 2.323 6.701 9.715 0.9289 -0.3962 -0.8085 13554TIP3 OH297235 11.500 1.525 10.603 0.1181 -0.1432 0.1015 13554TIP3 H197236 11.521 1.434 10.623 0.4013 -1.1038 -3.7799 13554TIP3 H297237 11.460 1.559 10.683 0.6770 -3.4376 1.9262 13555TIP3 OH297238 3.102 0.492 1.020 0.2067 0.1566 -0.3296 13555TIP3 H197239 3.151 0.570 1.045 1.0251 0.2890 -2.1693 13555TIP3 H297240 3.013 0.523 1.007 0.3163 0.5844 -0.0711 13556TIP3 OH297241 3.360 10.272 11.233 -0.2468 -0.4630 -0.0922 13556TIP3 H197242 3.384 10.180 11.248 -0.4492 -0.6499 -0.8591 13556TIP3 H297243 3.398 10.293 11.148 -1.1762 -0.1839 -0.4445 13557TIP3 OH297244 3.103 5.666 11.631 -0.4719 0.4613 0.2137 13557TIP3 H197245 3.063 5.688 11.715 3.2104 0.2227 2.2498 13557TIP3 H297246 3.138 5.749 11.599 1.6937 -0.0205 1.1128 13558TIP3 OH297247 5.976 8.943 12.315 0.4192 0.4203 0.2130 13558TIP3 H197248 5.951 9.035 12.331 -1.7387 -0.1331 0.4284 13558TIP3 H297249 5.975 8.903 12.402 -0.2842 -0.1506 -0.0470 13559TIP3 OH297250 8.300 7.434 8.809 -0.0165 0.0207 -0.4594 13559TIP3 H197251 8.215 7.475 8.825 -1.6783 -3.0002 -0.8067 13559TIP3 H297252 8.329 7.471 8.725 -0.5765 1.6286 0.0103 13560TIP3 OH297253 10.134 11.001 8.979 -0.2267 -0.4475 0.7283 13560TIP3 H197254 10.053 11.026 9.024 -0.4403 -0.7133 0.4960 13560TIP3 H297255 10.117 10.912 8.948 -0.5505 0.1654 -0.9732 13561TIP3 OH297256 0.588 0.556 0.298 0.1221 0.5448 0.5078 13561TIP3 H197257 0.570 0.534 0.389 -2.8521 0.0873 -0.0773 13561TIP3 H297258 0.598 0.471 0.255 -0.3481 0.6896 0.1058 13562TIP3 OH297259 7.311 2.959 9.856 0.0249 -0.2159 0.3497 13562TIP3 H197260 7.291 2.964 9.949 0.2140 -0.3891 0.3991 13562TIP3 H297261 7.405 2.976 9.850 0.4562 -2.2699 0.4025 13563TIP3 OH297262 11.208 6.038 12.071 0.3501 -0.1346 -0.0945 13563TIP3 H197263 11.146 6.034 11.998 1.1187 0.0350 -0.7758 13563TIP3 H297264 11.291 6.065 12.031 0.5092 1.1812 1.0235 13564TIP3 OH297265 10.506 4.642 9.715 -0.4520 -0.1129 -0.3491 13564TIP3 H197266 10.440 4.688 9.662 -0.9946 -0.4288 0.0396 13564TIP3 H297267 10.473 4.648 9.805 0.3643 0.2492 -0.0635 13565TIP3 OH297268 6.579 0.601 0.404 -0.1774 -0.5656 -0.0740 13565TIP3 H197269 6.524 0.645 0.469 -1.7478 -2.1250 -0.2622 13565TIP3 H297270 6.566 0.651 0.324 -0.4257 -0.2654 0.1525 13566TIP3 OH297271 6.433 11.396 11.187 -0.6282 -0.3117 0.0039 13566TIP3 H197272 6.411 11.413 11.278 -0.0250 -1.1292 0.3077 13566TIP3 H297273 6.379 11.321 11.163 0.8652 -1.5534 0.3896 13567TIP3 OH297274 10.450 8.069 0.705 0.3799 -0.2132 -0.0911 13567TIP3 H197275 10.412 8.137 0.760 -4.0981 -0.9066 -1.9137 13567TIP3 H297276 10.412 7.987 0.737 1.8837 -1.2970 -0.9192 13568TIP3 OH297277 1.281 8.707 10.748 -0.2929 -0.0566 0.2502 13568TIP3 H197278 1.320 8.620 10.746 3.2452 1.3881 -0.6922 13568TIP3 H297279 1.341 8.758 10.802 -2.0260 1.9577 0.3910 13569TIP3 OH297280 11.177 11.617 10.041 -0.3059 -0.5379 -0.1610 13569TIP3 H197281 11.265 11.621 10.079 -1.2155 -0.3667 2.0640 13569TIP3 H297282 11.190 11.639 9.948 2.1408 -1.8240 -0.1979 13570TIP3 OH297283 10.470 7.116 8.571 -0.7177 -0.4211 0.2957 13570TIP3 H197284 10.427 7.032 8.584 1.4764 -1.4773 1.2654 13570TIP3 H297285 10.409 7.166 8.518 -2.4803 -2.2972 0.4297 13571TIP3 OH297286 0.494 9.763 10.381 0.5892 0.0613 0.3073 13571TIP3 H197287 0.408 9.761 10.424 -0.0309 1.6573 -0.7752 13571TIP3 H297288 0.499 9.679 10.335 -0.5740 0.0950 0.0660 13572TIP3 OH297289 4.272 7.526 11.164 -0.0246 0.2337 0.3727 13572TIP3 H197290 4.334 7.468 11.120 1.0016 1.1627 0.5678 13572TIP3 H297291 4.191 7.475 11.167 0.8697 -1.2538 0.6647 13573TIP3 OH297292 5.077 6.150 8.543 0.2529 -0.0088 0.6123 13573TIP3 H197293 5.146 6.203 8.583 1.0241 -1.3263 1.0771 13573TIP3 H297294 5.123 6.094 8.481 -0.4773 -0.4738 0.4859 13574TIP3 OH297295 8.106 5.431 10.439 0.2009 0.3218 -0.1488 13574TIP3 H197296 8.129 5.415 10.530 -0.8164 2.0621 0.4572 13574TIP3 H297297 8.182 5.399 10.389 1.1099 0.0679 1.3307 13575TIP3 OH297298 6.661 10.495 11.837 0.3516 0.9645 0.8348 13575TIP3 H197299 6.666 10.544 11.755 0.4454 0.7996 0.7403 13575TIP3 H297300 6.747 10.453 11.844 0.3007 0.8818 0.9573 13576TIP3 OH297301 6.838 8.150 12.307 -0.2410 -0.2259 -0.2610 13576TIP3 H197302 6.891 8.166 12.229 -2.0342 1.7716 -1.1910 13576TIP3 H297303 6.759 8.202 12.293 -1.2416 -0.8949 2.2949 13577TIP3 OH297304 10.289 5.985 0.137 0.4377 0.5489 -0.0495 13577TIP3 H197305 10.352 5.942 0.195 -1.0669 -1.0365 0.4990 13577TIP3 H297306 10.224 5.917 0.118 0.3595 1.2983 -2.8723 13578TIP3 OH297307 8.831 4.628 9.298 0.2888 -0.0786 0.0844 13578TIP3 H197308 8.838 4.715 9.259 -0.4739 0.0649 0.2590 13578TIP3 H297309 8.761 4.636 9.362 -0.4480 -1.0689 -0.5777 13579TIP3 OH297310 7.031 10.933 10.493 0.2270 0.7614 0.8004 13579TIP3 H197311 7.040 10.967 10.583 -0.6143 0.5912 0.9560 13579TIP3 H297312 7.118 10.900 10.471 0.0735 -0.6506 2.1520 13580TIP3 OH297313 10.384 5.934 10.526 0.7857 -0.2637 0.5515 13580TIP3 H197314 10.463 5.974 10.489 -0.3219 2.6001 0.9670 13580TIP3 H297315 10.355 5.997 10.592 -0.8825 -2.0988 1.6762 13581TIP3 OH297316 11.171 1.469 10.477 -0.1193 0.3295 0.5364 13581TIP3 H197317 11.201 1.405 10.542 -1.4890 -0.6604 0.2469 13581TIP3 H297318 11.096 1.512 10.519 -2.4859 -1.8998 -1.1154 13582TIP3 OH297319 5.260 0.591 10.287 0.2144 -0.1205 -0.7456 13582TIP3 H197320 5.180 0.636 10.315 0.1347 -0.8776 0.3122 13582TIP3 H297321 5.230 0.522 10.229 0.1974 0.2031 -1.1283 13583TIP3 OH297322 5.321 6.435 3.611 0.0737 0.1571 -0.1288 13583TIP3 H197323 5.407 6.476 3.600 0.0810 0.7403 1.7610 13583TIP3 H297324 5.285 6.475 3.691 -1.3080 -1.1843 -0.0344 13584TIP3 OH297325 3.504 6.901 0.310 0.3135 -0.1083 0.0978 13584TIP3 H197326 3.514 6.839 0.381 -0.9973 -0.4941 -0.0298 13584TIP3 H297327 3.410 6.921 0.308 0.4538 0.5452 -0.9633 13585TIP3 OH297328 2.297 9.488 4.333 -0.0887 -0.8767 -0.3690 13585TIP3 H197329 2.375 9.440 4.362 0.7928 0.4406 -0.4793 13585TIP3 H297330 2.316 9.579 4.355 -0.2171 -0.0794 -3.2691 13586TIP3 OH297331 8.609 4.108 0.643 0.1728 -0.2465 0.7886 13586TIP3 H197332 8.513 4.100 0.640 0.1190 -0.9608 2.9274 13586TIP3 H297333 8.641 4.024 0.610 0.0334 -0.3668 0.9549 13587TIP3 OH297334 10.294 2.377 10.696 0.2075 -0.8377 0.2579 13587TIP3 H197335 10.206 2.395 10.728 -0.1714 -1.7239 -0.2566 13587TIP3 H297336 10.342 2.459 10.712 -1.2942 0.4745 -1.5621 13588TIP3 OH297337 8.789 7.942 3.447 0.3008 -0.1670 0.6651 13588TIP3 H197338 8.855 7.926 3.379 0.5791 -1.2830 1.1625 13588TIP3 H297339 8.753 8.028 3.426 1.9923 0.5353 0.4463 13589TIP3 OH297340 10.832 8.801 11.455 0.0653 -0.6512 -0.4070 13589TIP3 H197341 10.838 8.896 11.447 -0.0915 -0.6105 -0.0421 13589TIP3 H297342 10.920 8.772 11.476 0.1400 -0.6015 -0.6438 13590TIP3 OH297343 5.435 7.982 11.600 0.1259 -0.2928 0.2161 13590TIP3 H197344 5.505 7.965 11.663 -0.6479 -0.4762 1.0435 13590TIP3 H297345 5.476 7.968 11.515 0.4190 -3.0638 0.7378 13591TIP3 OH297346 2.235 8.964 12.029 0.2490 0.2151 0.5054 13591TIP3 H197347 2.274 8.878 12.047 -2.1283 -1.1488 -0.3490 13591TIP3 H297348 2.306 9.026 12.043 2.0841 -1.8884 1.1177 13592TIP3 OH297349 5.196 1.412 2.377 -0.6177 0.4096 0.0774 13592TIP3 H197350 5.172 1.489 2.430 -1.2871 -2.0285 3.7110 13592TIP3 H297351 5.113 1.382 2.340 -0.1701 2.0262 -2.5286 13593TIP3 OH297352 2.894 1.553 2.230 0.6952 -0.5848 -0.4622 13593TIP3 H197353 2.959 1.489 2.256 0.1321 -0.9826 -0.0274 13593TIP3 H297354 2.845 1.573 2.310 -0.0545 -0.6811 -0.8806 13594TIP3 OH297355 6.784 11.433 11.561 0.2129 0.1918 -0.0774 13594TIP3 H197356 6.710 11.477 11.518 1.4669 0.6790 -1.8737 13594TIP3 H297357 6.783 11.344 11.526 1.5679 0.7446 -1.6823 13595TIP3 OH297358 0.214 8.128 0.207 -0.1884 0.8015 0.8759 13595TIP3 H197359 0.137 8.163 0.252 -1.3364 -2.4796 1.7572 13595TIP3 H297360 0.182 8.107 0.119 0.0033 0.4769 0.8828 13596TIP3 OH297361 0.125 6.977 0.099 -0.3622 0.1507 0.1852 13596TIP3 H197362 0.185 7.051 0.097 -0.4925 0.2442 -1.0628 13596TIP3 H297363 0.156 6.918 0.030 -0.5826 -0.7010 0.7995 13597TIP3 OH297364 4.351 10.120 12.877 -0.1850 -0.6608 -0.1397 13597TIP3 H197365 4.415 10.187 12.905 0.1205 -1.7138 1.9119 13597TIP3 H297366 4.267 10.155 12.906 -0.1694 -0.6201 -0.1432 13598TIP3 OH297367 10.428 0.596 11.763 0.3037 -0.2022 0.1576 13598TIP3 H197368 10.429 0.672 11.821 -0.7644 -0.3667 0.4031 13598TIP3 H297369 10.357 0.541 11.796 0.4133 -0.8350 -0.6237 13599TIP3 OH297370 10.176 6.146 2.073 -0.5980 0.1265 0.5186 13599TIP3 H197371 10.255 6.094 2.086 0.0125 1.0776 0.7984 13599TIP3 H297372 10.192 6.226 2.124 -1.3260 0.7518 -0.2030 13600TIP3 OH297373 11.389 5.034 9.703 -0.0655 0.2758 -0.5123 13600TIP3 H197374 11.455 4.985 9.753 -1.1036 1.2299 1.9807 13600TIP3 H297375 11.413 5.125 9.716 -0.9220 0.5688 -0.9796 13601TIP3 OH297376 3.193 1.228 12.321 -0.2582 -0.0344 -0.3464 13601TIP3 H197377 3.137 1.304 12.336 0.0232 0.0940 0.0471 13601TIP3 H297378 3.282 1.264 12.319 -0.0062 -0.5171 1.1220 13602TIP3 OH297379 2.157 3.729 0.480 0.0517 0.1055 0.4692 13602TIP3 H197380 2.085 3.789 0.501 -1.2484 -0.8179 -1.1080 13602TIP3 H297381 2.128 3.644 0.513 0.5189 -0.2323 0.0262 13603TIP3 OH297382 3.161 11.232 11.120 -0.1427 -0.4198 0.0526 13603TIP3 H197383 3.100 11.286 11.069 -1.0134 -1.1814 0.2612 13603TIP3 H297384 3.122 11.145 11.119 0.9372 -0.9231 0.2301 13604TIP3 OH297385 8.966 7.584 11.094 0.0544 -0.5310 -0.0020 13604TIP3 H197386 8.959 7.564 11.001 -2.5265 0.0923 -0.0368 13604TIP3 H297387 8.918 7.666 11.104 0.9781 -0.1539 1.7743 13605TIP3 OH297388 10.038 5.224 0.272 -0.0553 0.3461 -0.0544 13605TIP3 H197389 10.105 5.160 0.250 -0.9551 -0.1416 -1.5436 13605TIP3 H297390 10.079 5.281 0.337 1.9295 0.2833 -1.1768 13606TIP3 OH297391 11.353 4.214 2.500 0.0941 0.1861 -0.1078 13606TIP3 H197392 11.332 4.271 2.575 -2.1567 -2.7025 1.6820 13606TIP3 H297393 11.448 4.207 2.502 0.2423 1.8043 1.1756 13607TIP3 OH297394 1.997 6.243 1.332 0.2061 0.6538 0.0899 13607TIP3 H197395 1.969 6.198 1.252 -0.8114 1.9392 -0.3189 13607TIP3 H297396 1.990 6.176 1.401 0.6758 -0.3467 -0.8089 13608TIP3 OH297397 5.868 3.272 12.470 -0.2595 0.2800 -0.6058 13608TIP3 H197398 5.916 3.354 12.459 -1.5004 1.2718 0.8325 13608TIP3 H297399 5.936 3.206 12.483 0.7602 1.2166 -1.0284 13609TIP3 OH297400 7.559 2.735 10.748 0.6249 0.0485 -0.4044 13609TIP3 H197401 7.550 2.648 10.708 -1.1888 0.5186 -1.1340 13609TIP3 H297402 7.587 2.792 10.676 -0.3253 0.4591 -0.4632 13610TIP3 OH297403 4.702 3.490 0.170 -0.1495 0.3231 -0.3895 13610TIP3 H197404 4.776 3.530 0.123 -0.0273 -0.7462 -1.1292 13610TIP3 H297405 4.741 3.417 0.218 -0.3605 1.1053 1.0171 13611TIP3 OH297406 10.216 9.384 11.506 -0.1463 0.6673 0.0359 13611TIP3 H197407 10.144 9.331 11.471 0.5681 -1.4597 1.6205 13611TIP3 H297408 10.264 9.413 11.428 -0.4858 -1.1429 -0.9102 13612TIP3 OH297409 8.694 6.165 3.581 -0.1278 -0.2851 0.2090 13612TIP3 H197410 8.741 6.203 3.656 0.5886 0.5391 -0.6372 13612TIP3 H297411 8.604 6.195 3.592 0.1713 0.6313 0.2312 13613TIP3 OH297412 3.964 9.532 12.077 0.2595 0.2324 0.3987 13613TIP3 H197413 3.876 9.534 12.039 -0.2090 -0.9336 1.3480 13613TIP3 H297414 3.956 9.582 12.158 0.2949 -0.4421 0.8225 13614TIP3 OH297415 10.127 10.100 9.938 -0.0802 0.3645 0.1252 13614TIP3 H197416 10.122 10.170 10.003 -1.0810 0.4350 -0.0147 13614TIP3 H297417 10.063 10.124 9.872 0.8950 0.2711 -0.8796 13615TIP3 OH297418 1.436 7.539 10.689 0.3021 -0.0139 0.4134 13615TIP3 H197419 1.383 7.565 10.614 1.1785 -0.5273 -0.4100 13615TIP3 H297420 1.526 7.539 10.655 0.5865 -1.4782 1.1172 13616TIP3 OH297421 9.252 6.425 8.366 0.1852 -0.3054 0.6603 13616TIP3 H197422 9.199 6.450 8.290 -0.6443 -1.6017 0.7905 13616TIP3 H297423 9.299 6.346 8.337 1.0573 0.0758 0.9954 13617TIP3 OH297424 11.023 2.499 12.515 -0.8411 0.1610 -0.5738 13617TIP3 H197425 11.064 2.414 12.530 -0.4204 0.2870 -0.9774 13617TIP3 H297426 11.096 2.561 12.519 -1.2279 0.5710 0.2823 13618TIP3 OH297427 8.721 2.490 8.484 -0.1249 0.0798 -0.2774 13618TIP3 H197428 8.780 2.559 8.454 -0.6867 1.3925 1.4705 13618TIP3 H297429 8.635 2.531 8.487 -0.6631 -1.0074 -0.1965 13619TIP3 OH297430 0.868 1.858 3.754 -0.1147 -0.0013 0.2249 13619TIP3 H197431 0.948 1.842 3.704 -1.0811 -2.7905 -0.6211 13619TIP3 H297432 0.871 1.794 3.824 -2.6980 -2.0004 -1.3151 13620TIP3 OH297433 5.196 3.174 11.816 0.0646 0.1746 0.8228 13620TIP3 H197434 5.109 3.161 11.778 -0.3684 -0.8208 2.0682 13620TIP3 H297435 5.239 3.089 11.804 -0.6359 -0.7147 3.8208 13621TIP3 OH297436 9.165 3.758 10.546 -0.1827 0.5017 -0.6172 13621TIP3 H197437 9.123 3.834 10.507 -0.9493 0.1438 -0.5037 13621TIP3 H297438 9.255 3.760 10.513 -0.6099 0.6158 -1.7986 13622TIP3 OH297439 6.688 2.358 9.669 0.1303 -0.2988 1.1397 13622TIP3 H197440 6.747 2.414 9.719 -0.6066 -0.3751 2.1106 13622TIP3 H297441 6.634 2.315 9.735 0.1725 -1.5909 0.3764 13623TIP3 OH297442 0.568 3.743 11.803 -0.2946 0.2939 -0.0993 13623TIP3 H197443 0.501 3.676 11.817 -1.3371 1.0606 -1.2737 13623TIP3 H297444 0.650 3.694 11.798 -1.0889 -0.9612 -1.4120 13624TIP3 OH297445 0.860 1.077 11.056 -0.1483 0.2252 0.6853 13624TIP3 H197446 0.843 1.004 10.997 0.9363 1.9218 -1.9371 13624TIP3 H297447 0.944 1.056 11.098 0.6246 0.3255 -0.7492 13625TIP3 OH297448 11.045 8.770 8.769 0.3750 -0.8910 0.2091 13625TIP3 H197449 11.122 8.823 8.788 -0.1771 -0.2336 0.6627 13625TIP3 H297450 11.057 8.690 8.820 1.3962 -1.3950 -0.7723 13626TIP3 OH297451 10.583 7.785 3.140 -0.0262 0.6317 -0.4791 13626TIP3 H197452 10.491 7.770 3.121 -0.0155 -1.7595 0.9874 13626TIP3 H297453 10.630 7.732 3.076 0.3114 1.1481 -0.6654 13627TIP3 OH297454 10.370 0.294 1.923 -0.2067 0.3083 0.2219 13627TIP3 H197455 10.415 0.245 1.992 -0.2653 -0.3699 -0.2130 13627TIP3 H297456 10.389 0.245 1.843 -0.1500 1.0828 -0.2483 13628TIP3 OH297457 9.002 4.736 10.908 -0.0335 0.5296 0.0735 13628TIP3 H197458 8.973 4.823 10.935 0.1909 1.5122 -2.5133 13628TIP3 H297459 8.971 4.678 10.977 -2.2225 2.3588 0.7726 13629TIP3 OH297460 9.289 4.143 2.569 -0.0315 -0.0325 0.2878 13629TIP3 H197461 9.223 4.212 2.575 -0.5479 -0.5078 0.1878 13629TIP3 H297462 9.245 4.072 2.522 0.3970 -0.5389 0.6353 13630TIP3 OH297463 2.611 9.375 12.885 0.4214 0.1214 -0.6459 13630TIP3 H197464 2.544 9.319 12.847 0.8681 -0.6207 -0.3537 13630TIP3 H297465 2.566 9.457 12.904 -0.5550 -0.5742 0.1079 13631TIP3 OH297466 10.982 6.059 2.550 -0.1309 -0.3674 0.4698 13631TIP3 H197467 10.960 6.150 2.570 1.8324 0.5942 -1.4208 13631TIP3 H297468 11.077 6.055 2.559 -0.0280 -1.8446 -0.8815 13632TIP3 OH297469 10.663 5.835 3.100 0.1716 -0.0737 -0.8201 13632TIP3 H197470 10.694 5.813 3.012 0.5497 -3.4823 0.0053 13632TIP3 H297471 10.719 5.784 3.159 0.0239 2.2144 1.4666 13633TIP3 OH297472 7.512 4.003 10.234 0.2358 0.0354 -0.2064 13633TIP3 H197473 7.456 4.047 10.170 0.6844 -1.2710 -1.5403 13633TIP3 H297474 7.583 4.065 10.250 -0.0150 0.4806 -0.7613 13634TIP3 OH297475 7.838 4.266 11.316 -0.4390 -0.0542 -0.0985 13634TIP3 H197476 7.882 4.349 11.337 -0.1087 -0.0996 -0.5991 13634TIP3 H297477 7.866 4.206 11.385 -0.3056 0.1209 -0.0009 13635TIP3 OH297478 3.768 11.018 10.584 -0.4403 0.0366 -0.1365 13635TIP3 H197479 3.829 10.964 10.533 -0.5317 0.6772 -0.9370 13635TIP3 H297480 3.727 11.075 10.520 -0.7306 0.7056 0.6292 13636TIP3 OH297481 10.114 9.784 3.639 0.7013 -0.2449 0.1067 13636TIP3 H197482 10.093 9.799 3.731 -1.1502 -1.7637 -0.0114 13636TIP3 H297483 10.042 9.824 3.591 -0.4166 -2.7636 -0.4605 13637TIP3 OH297484 11.326 5.330 3.545 1.1191 -0.0034 -0.5780 13637TIP3 H197485 11.420 5.338 3.564 0.6314 2.0426 1.4028 13637TIP3 H297486 11.296 5.420 3.534 -0.4307 -0.6690 -2.5611 13638TIP3 OH297487 2.580 6.644 9.996 0.1695 0.0192 -0.3613 13638TIP3 H197488 2.594 6.661 10.089 0.5647 1.3517 -0.6385 13638TIP3 H297489 2.635 6.708 9.951 -1.7911 1.0178 -1.5111 13639TIP3 OH297490 0.204 0.719 9.651 0.0049 0.0434 0.1938 13639TIP3 H197491 0.276 0.733 9.712 0.7610 2.9910 -1.1632 13639TIP3 H297492 0.246 0.693 9.569 -0.6892 -0.6022 0.0302 13640TIP3 OH297493 2.440 8.582 10.878 -0.9968 -0.0972 0.3623 13640TIP3 H197494 2.428 8.660 10.824 -0.6013 -0.8550 -0.8468 13640TIP3 H297495 2.521 8.542 10.845 -1.1127 -0.9419 1.0692 13641TIP3 OH297496 11.445 5.681 0.597 -0.1531 0.3976 0.1891 13641TIP3 H197497 11.487 5.767 0.609 -0.0900 0.5437 -0.9601 13641TIP3 H297498 11.408 5.660 0.682 4.3095 -0.8649 2.1037 13642TIP3 OH297499 8.614 2.458 1.430 0.1559 0.0112 -0.1329 13642TIP3 H197500 8.655 2.382 1.472 -0.9003 -0.3253 0.3057 13642TIP3 H297501 8.667 2.471 1.351 0.4287 -1.1175 -0.1640 13643TIP3 OH297502 5.565 9.258 0.655 -0.4409 0.1450 -0.1793 13643TIP3 H197503 5.570 9.167 0.627 0.5241 0.3889 -0.8366 13643TIP3 H297504 5.499 9.258 0.725 -0.0578 -1.1465 0.1993 13644TIP3 OH297505 10.086 10.587 2.657 0.0465 0.6537 0.1266 13644TIP3 H197506 10.086 10.590 2.561 -0.1274 2.3787 0.1556 13644TIP3 H297507 9.993 10.593 2.681 -0.0214 -1.0872 0.4024 13645TIP3 OH297508 10.363 7.060 0.749 0.7288 -0.9123 0.8584 13645TIP3 H197509 10.301 7.134 0.754 0.5470 -0.8459 -1.4174 13645TIP3 H297510 10.341 7.006 0.825 -1.6655 -0.5133 0.5290 13646TIP3 OH297511 9.327 7.165 13.346 -0.6193 1.0211 -0.3466 13646TIP3 H197512 9.351 7.114 13.269 -0.8823 0.7499 -0.2486 13646TIP3 H297513 9.365 7.252 13.329 -1.2396 1.1623 -1.0862 13647TIP3 OH297514 8.439 1.379 11.808 -0.3862 -0.3660 -0.4287 13647TIP3 H197515 8.485 1.454 11.771 -0.4858 0.0504 0.2737 13647TIP3 H297516 8.507 1.313 11.822 -0.4274 -0.7350 -1.8247 13648TIP3 OH297517 1.025 10.260 13.493 -0.6006 0.2537 -0.5707 13648TIP3 H197518 0.989 10.347 13.479 0.8876 0.9079 -0.4771 13648TIP3 H297519 1.082 10.269 13.570 -0.6082 -0.8487 -0.4217 13649TIP3 OH297520 6.184 4.892 10.177 -0.3746 0.0555 0.4466 13649TIP3 H197521 6.127 4.880 10.101 -0.3709 0.3796 0.3897 13649TIP3 H297522 6.265 4.929 10.141 0.4389 -1.7188 0.3324 13650TIP3 OH297523 0.663 8.826 0.725 0.3477 0.7516 0.1210 13650TIP3 H197524 0.625 8.888 0.664 -1.1778 -0.1905 0.0587 13650TIP3 H297525 0.670 8.744 0.676 1.2042 0.5443 0.5552 13651TIP3 OH297526 0.771 9.004 1.187 0.4157 0.3587 -0.1106 13651TIP3 H197527 0.842 9.050 1.142 0.3840 1.1553 0.6235 13651TIP3 H297528 0.771 9.041 1.276 -0.2504 -0.3676 0.2033 13652TIP3 OH297529 6.449 1.849 12.514 0.5428 0.2305 0.4801 13652TIP3 H197530 6.430 1.937 12.546 -1.2165 -0.1246 0.5017 13652TIP3 H297531 6.373 1.825 12.462 1.7540 -0.6309 -0.9785 13653TIP3 OH297532 10.277 5.037 10.530 -0.2131 0.4986 -0.4638 13653TIP3 H197533 10.248 4.999 10.613 1.6093 1.7390 0.8239 13653TIP3 H297534 10.365 5.002 10.517 -0.4313 0.4115 -1.8454 13654TIP3 OH297535 3.843 8.682 3.867 -0.3596 -0.3199 0.4428 13654TIP3 H197536 3.811 8.715 3.783 2.1213 -1.6493 -1.1596 13654TIP3 H297537 3.772 8.628 3.900 -0.9684 -0.7235 -1.4034 13655TIP3 OH297538 3.190 8.294 11.274 -0.1540 -0.2492 -0.2808 13655TIP3 H197539 3.234 8.209 11.277 -1.3713 -0.8672 1.1666 13655TIP3 H297540 3.137 8.290 11.195 -1.4213 -1.5146 0.5828 13656TIP3 OH297541 7.304 6.565 12.696 0.3991 0.0388 0.5884 13656TIP3 H197542 7.222 6.534 12.733 -0.5465 1.6521 -0.0053 13656TIP3 H297543 7.312 6.655 12.728 1.4435 0.2153 -0.1139 13657TIP3 OH297544 7.722 2.196 8.313 -0.4342 0.1104 -0.8617 13657TIP3 H197545 7.698 2.143 8.237 0.0138 -0.0323 -0.9089 13657TIP3 H297546 7.705 2.139 8.388 2.0296 -0.9452 -0.9936 13658TIP3 OH297547 0.356 5.877 0.394 -0.5064 0.3897 0.6329 13658TIP3 H197548 0.280 5.881 0.452 -2.2077 1.0717 -1.4809 13658TIP3 H297549 0.347 5.794 0.348 -0.5458 0.8943 -0.3089 13659TIP3 OH297550 3.940 5.905 9.949 -0.4508 -0.2472 -0.5200 13659TIP3 H197551 4.027 5.934 9.922 -0.2445 -0.9052 -0.5615 13659TIP3 H297552 3.889 5.905 9.867 -0.8359 1.2927 -0.3171 13660TIP3 OH297553 11.515 5.718 9.716 -0.6186 -0.2400 -0.3053 13660TIP3 H197554 11.509 5.797 9.769 3.3757 0.1120 -0.0947 13660TIP3 H297555 11.477 5.649 9.771 0.4151 0.7005 1.6666 13661TIP3 OH297556 10.164 3.092 8.172 0.2188 -0.3882 -0.0320 13661TIP3 H197557 10.084 3.067 8.219 -0.2151 0.7430 -0.1359 13661TIP3 H297558 10.231 3.097 8.241 0.0677 -0.7581 0.1457 13662TIP3 OH297559 6.040 6.677 10.344 0.0659 -0.1186 0.1270 13662TIP3 H197560 6.016 6.591 10.310 -2.2813 0.9235 -1.0377 13662TIP3 H297561 6.034 6.736 10.269 0.9341 1.2142 1.0408 13663TIP3 OH297562 4.272 4.140 13.334 0.1921 -0.3613 0.0426 13663TIP3 H197563 4.283 4.220 13.385 0.2096 0.3600 -1.0549 13663TIP3 H297564 4.178 4.132 13.321 0.1800 -0.5961 0.2607 13664TIP3 OH297565 7.590 4.313 9.866 0.3389 -0.1993 0.0284 13664TIP3 H197566 7.536 4.374 9.816 2.0018 1.3005 -0.0370 13664TIP3 H297567 7.664 4.294 9.809 2.1921 1.4293 1.7204 13665TIP3 OH297568 7.940 1.027 2.662 0.0007 -0.8044 -0.2565 13665TIP3 H197569 7.904 1.019 2.750 0.0654 -2.8743 -0.3596 13665TIP3 H297570 8.015 1.085 2.672 -0.7262 -0.0200 0.8077 13666TIP3 OH297571 5.073 10.577 11.933 0.4804 -0.0954 -0.5679 13666TIP3 H197572 5.042 10.533 11.854 0.0745 -1.9532 0.5499 13666TIP3 H297573 5.141 10.518 11.967 0.9219 0.8699 0.2638 13667TIP3 OH297574 8.580 3.812 10.588 0.2854 -0.1980 -0.2608 13667TIP3 H197575 8.598 3.786 10.498 3.5623 -1.4360 0.5816 13667TIP3 H297576 8.609 3.903 10.593 1.1301 -0.4503 -0.2744 13668TIP3 OH297577 1.303 5.047 9.143 -0.1593 -0.0254 -0.0151 13668TIP3 H197578 1.209 5.030 9.131 -0.2791 0.8858 -0.4820 13668TIP3 H297579 1.347 4.979 9.093 -0.5779 -0.2251 -0.1131 13669TIP3 OH297580 7.231 10.012 11.924 0.2024 -0.3248 -0.3943 13669TIP3 H197581 7.219 9.948 11.993 -0.3556 2.2593 2.1042 13669TIP3 H297582 7.144 10.020 11.884 0.5500 -1.9000 -1.5662 13670TIP3 OH297583 7.483 7.175 9.119 -0.4525 -0.0381 -0.1817 13670TIP3 H197584 7.557 7.178 9.059 -0.4639 -0.6462 -0.2337 13670TIP3 H297585 7.419 7.235 9.080 -0.1184 0.2378 -0.3111 13671TIP3 OH297586 11.075 8.704 0.683 0.4338 -0.3231 -0.8559 13671TIP3 H197587 11.091 8.760 0.760 0.2966 -0.7024 -0.5498 13671TIP3 H297588 11.163 8.683 0.651 0.5008 -0.4618 -0.5852 13672TIP3 OH297589 7.245 4.549 1.540 0.1132 -0.5340 -0.4727 13672TIP3 H197590 7.189 4.611 1.493 0.0008 -1.5586 -1.7630 13672TIP3 H297591 7.184 4.485 1.578 0.3114 -0.8431 -0.6630 13673TIP3 OH297592 6.124 0.299 9.423 -0.3474 -0.8409 -0.8579 13673TIP3 H197593 6.120 0.204 9.430 0.8360 -1.2028 -3.6437 13673TIP3 H297594 6.216 0.318 9.407 -0.2456 1.0074 1.4641 13674TIP3 OH297595 10.093 2.791 9.894 0.2226 0.2105 0.1161 13674TIP3 H197596 10.183 2.762 9.904 0.1803 0.3990 1.1057 13674TIP3 H297597 10.098 2.866 9.835 0.6760 0.0626 -0.0390 13675TIP3 OH297598 5.168 2.205 9.914 -0.5787 -0.0750 -0.6081 13675TIP3 H197599 5.120 2.205 9.831 -2.4579 -0.3020 0.4294 13675TIP3 H297600 5.155 2.118 9.950 0.1519 0.0437 -0.0152 13676TIP3 OH297601 8.192 8.417 10.104 -0.0411 -0.2396 -0.1489 13676TIP3 H197602 8.118 8.454 10.057 -0.0780 -0.8477 -0.5824 13676TIP3 H297603 8.224 8.346 10.047 0.4936 -0.3776 0.3101 13677TIP3 OH297604 8.280 7.066 0.855 0.2390 -0.1362 -0.2510 13677TIP3 H197605 8.350 7.130 0.846 -1.8549 2.0587 -2.8846 13677TIP3 H297606 8.200 7.119 0.863 -1.4018 -2.4636 -0.2019 13678TIP3 OH297607 10.801 9.690 10.062 -0.2462 -0.9769 -0.2830 13678TIP3 H197608 10.736 9.651 10.005 0.0258 0.7232 -1.8742 13678TIP3 H297609 10.752 9.751 10.117 -0.1162 0.0503 -1.2483 13679TIP3 OH297610 11.000 6.190 9.024 0.6996 -0.6929 -0.2229 13679TIP3 H197611 11.050 6.177 8.943 1.3068 0.0723 0.0156 13679TIP3 H297612 11.031 6.274 9.058 -1.5388 0.4043 -0.6406 13680TIP3 OH297613 -0.022 5.527 11.598 0.4551 0.1343 -0.0585 13680TIP3 H197614 0.060 5.548 11.553 0.1567 1.1450 -0.1615 13680TIP3 H297615 0.004 5.508 11.688 0.6495 2.4380 0.4410 13681TIP3 OH297616 0.271 1.206 0.198 0.0937 -0.2905 0.3669 13681TIP3 H197617 0.272 1.229 0.105 -1.2676 -0.1493 0.3692 13681TIP3 H297618 0.238 1.285 0.241 0.2772 -0.5163 0.9307 13682TIP3 OH297619 0.158 5.171 9.710 -0.5188 0.0832 0.3856 13682TIP3 H197620 0.251 5.184 9.692 0.2298 -1.3313 2.7852 13682TIP3 H297621 0.124 5.259 9.723 0.1896 0.7040 -1.5311 13683TIP3 OH297622 1.031 3.707 10.259 -0.7970 -0.1515 0.1165 13683TIP3 H197623 1.079 3.765 10.200 -1.5851 0.0947 -0.2922 13683TIP3 H297624 0.944 3.745 10.265 -0.9534 -0.5996 0.8471 13684TIP3 OH297625 0.934 5.244 11.861 -0.5357 0.1202 0.4396 13684TIP3 H197626 0.852 5.264 11.905 -1.0345 -0.5690 -0.1554 13684TIP3 H297627 1.002 5.273 11.922 -1.2165 0.8030 0.8799 13685TIP3 OH297628 7.982 5.556 9.320 0.0881 -0.4949 -0.3701 13685TIP3 H197629 7.921 5.567 9.247 0.3918 -1.0676 -0.7185 13685TIP3 H297630 7.940 5.492 9.378 -0.5951 0.6669 0.4606 13686TIP3 OH297631 11.146 0.991 10.175 0.6837 0.2375 -0.4594 13686TIP3 H197632 11.214 1.052 10.144 2.3116 -1.9704 -1.5629 13686TIP3 H297633 11.087 0.981 10.101 -1.3490 2.6510 0.7147 13687TIP3 OH297634 9.670 5.764 8.703 0.1542 0.5800 -0.2224 13687TIP3 H197635 9.603 5.796 8.642 0.7308 2.9035 0.2880 13687TIP3 H297636 9.628 5.769 8.789 0.8993 1.9913 0.0934 13688TIP3 OH297637 1.876 0.435 3.238 -0.1851 -0.3541 -0.1931 13688TIP3 H197638 1.946 0.478 3.286 -0.5493 0.6558 -0.5328 13688TIP3 H297639 1.881 0.471 3.149 -2.5531 1.5827 0.3338 13689TIP3 OH297640 1.494 6.253 10.325 0.5874 0.0227 -0.1577 13689TIP3 H197641 1.490 6.247 10.229 1.5519 0.1546 -0.2119 13689TIP3 H297642 1.520 6.343 10.343 4.2330 -0.9063 0.0640 13690TIP3 OH297643 0.288 11.457 0.057 -0.8428 -0.0088 -0.0282 13690TIP3 H197644 0.313 11.462 -0.035 0.2750 -4.3400 -0.1624 13690TIP3 H297645 0.193 11.459 0.057 -0.8586 -0.1135 -1.2959 13691TIP3 OH297646 7.450 3.224 1.611 0.0996 -0.1602 0.2005 13691TIP3 H197647 7.430 3.226 1.705 0.9847 1.0576 0.3843 13691TIP3 H297648 7.367 3.241 1.568 0.1849 2.2211 0.8663 13692TIP3 OH297649 4.175 3.270 0.140 0.1216 0.2052 -0.0007 13692TIP3 H197650 4.142 3.182 0.157 1.3599 -0.3271 -0.2332 13692TIP3 H297651 4.269 3.258 0.129 0.2285 1.4784 -0.6045 13693TIP3 OH297652 3.235 9.992 10.293 0.0091 0.9469 -0.2280 13693TIP3 H197653 3.171 9.947 10.349 0.4657 -1.1459 -1.2776 13693TIP3 H297654 3.222 9.953 10.207 2.3205 0.8159 -0.5763 13694TIP3 OH297655 7.638 6.529 10.265 -1.0259 0.1941 -0.2861 13694TIP3 H197656 7.565 6.475 10.293 -0.8485 -0.6471 -1.3724 13694TIP3 H297657 7.610 6.566 10.181 -0.1512 -0.2935 -0.8144 13695TIP3 OH297658 6.013 8.307 5.047 0.1181 -0.6323 0.0499 13695TIP3 H197659 5.920 8.294 5.067 0.1691 -1.1356 -0.0284 13695TIP3 H297660 6.049 8.219 5.045 0.3005 -0.5437 -1.3674 13696TIP3 OH297661 11.053 1.991 10.567 0.2752 -0.3482 0.0548 13696TIP3 H197662 11.067 2.027 10.654 -0.6268 -0.6263 0.3297 13696TIP3 H297663 11.133 1.943 10.547 0.0135 -1.3410 1.2668 13697TIP3 OH297664 11.497 10.046 0.910 0.4509 0.1533 0.4179 13697TIP3 H197665 11.471 10.129 0.949 -2.7989 -0.5908 0.1173 13697TIP3 H297666 11.523 10.068 0.821 -1.4023 0.7830 -0.0040 13698TIP3 OH297667 2.267 3.883 12.908 -0.4957 -0.5269 -0.5653 13698TIP3 H197668 2.247 3.925 12.992 -2.3656 0.4512 -1.4406 13698TIP3 H297669 2.204 3.811 12.902 -0.0068 -0.9335 -0.8984 13699TIP3 OH297670 8.126 4.273 10.861 0.1313 0.1600 -0.3686 13699TIP3 H197671 8.211 4.317 10.858 -0.1386 0.6401 -1.1377 13699TIP3 H297672 8.126 4.228 10.946 0.6636 1.1356 0.1730 13700TIP3 OH297673 9.816 4.783 11.487 -0.2494 0.8210 -0.2161 13700TIP3 H197674 9.887 4.720 11.499 0.3830 1.7508 1.2896 13700TIP3 H297675 9.860 4.865 11.464 -0.8323 1.3477 0.4883 13701TIP3 OH297676 5.726 2.625 10.575 -0.2007 0.3836 0.6188 13701TIP3 H197677 5.791 2.693 10.590 2.2361 -1.5111 -0.6282 13701TIP3 H297678 5.714 2.625 10.480 1.4493 -2.1712 0.3122 13702TIP3 OH297679 4.926 11.409 10.073 -0.0680 0.4144 -0.3999 13702TIP3 H197680 4.874 11.363 10.139 0.9225 -0.7772 -0.3952 13702TIP3 H297681 5.011 11.424 10.116 -0.6258 3.1692 -0.0626 13703TIP3 OH297682 6.853 9.156 3.302 0.1534 0.9250 0.5376 13703TIP3 H197683 6.788 9.135 3.235 -1.1656 0.3271 1.9613 13703TIP3 H297684 6.928 9.191 3.253 -0.9458 0.9290 -1.1940 13704TIP3 OH297685 11.370 7.890 0.458 0.7645 -0.1389 0.0059 13704TIP3 H197686 11.416 7.880 0.375 2.0265 0.1107 0.6508 13704TIP3 H297687 11.432 7.937 0.514 -0.1462 -0.1178 1.0247 13705TIP3 OH297688 9.151 2.019 12.284 -0.0641 0.1622 0.3970 13705TIP3 H197689 9.062 2.053 12.292 -0.8627 -1.6278 -0.3123 13705TIP3 H297690 9.142 1.939 12.231 2.0382 0.2251 -0.1622 13706TIP3 OH297691 9.685 1.388 9.187 -0.0573 -0.3394 0.2826 13706TIP3 H197692 9.671 1.359 9.097 -0.3476 -0.7939 0.4704 13706TIP3 H297693 9.642 1.474 9.191 -1.8755 -1.2011 0.5303 13707TIP3 OH297694 1.039 11.519 10.194 0.3911 -0.5232 -0.2342 13707TIP3 H197695 0.974 11.580 10.160 -1.1689 -1.1833 1.4337 13707TIP3 H297696 1.099 11.574 10.245 -0.9322 -0.3400 1.1589 13708TIP3 OH297697 8.000 1.638 9.018 -0.0098 0.1503 0.2224 13708TIP3 H197698 7.979 1.559 9.067 2.3106 0.3249 1.6523 13708TIP3 H297699 8.096 1.642 9.017 0.0105 3.3371 0.9889 13709TIP3 OH297700 11.404 10.890 12.666 -1.1250 0.1329 0.7912 13709TIP3 H197701 11.448 10.975 12.668 -3.5002 1.5577 -1.2547 13709TIP3 H297702 11.322 10.904 12.713 -2.6238 -0.2544 -1.5557 13710TIP3 OH297703 1.503 10.976 12.260 -0.2004 0.1261 0.2444 13710TIP3 H197704 1.478 10.966 12.168 0.7676 -0.7548 0.0657 13710TIP3 H297705 1.518 10.886 12.290 0.9660 0.5096 0.8389 13711TIP3 OH297706 3.355 10.546 10.107 0.4362 -0.3525 -0.2382 13711TIP3 H197707 3.336 10.453 10.098 0.5317 -0.2719 -1.4193 13711TIP3 H297708 3.323 10.585 10.025 0.6609 0.6069 0.1179 13712TIP3 OH297709 5.196 11.587 13.151 0.0642 0.2762 -0.8976 13712TIP3 H197710 5.286 11.579 13.181 0.4801 2.1944 -1.5419 13712TIP3 H297711 5.166 11.496 13.141 1.8425 -0.3841 -0.5155 13713TIP3 OH297712 3.361 7.462 10.206 -0.2313 -0.1011 0.4567 13713TIP3 H197713 3.454 7.471 10.229 -0.2507 0.3066 0.3769 13713TIP3 H297714 3.361 7.437 10.114 -0.2279 1.4791 -0.0083 13714TIP3 OH297715 2.325 6.939 10.619 0.0383 -0.1866 -0.3919 13714TIP3 H197716 2.302 6.890 10.540 0.4456 0.1973 -0.7537 13714TIP3 H297717 2.265 7.014 10.618 -1.1480 -1.0934 0.5994 13715TIP3 OH297718 1.684 4.507 12.729 -0.0192 -0.2147 0.0828 13715TIP3 H197719 1.595 4.542 12.733 0.1533 0.6482 -2.4563 13715TIP3 H297720 1.734 4.561 12.790 -1.0811 -0.3374 1.0975 13716TIP3 OH297721 8.393 5.167 10.766 0.4733 -0.5605 -0.5074 13716TIP3 H197722 8.418 5.251 10.727 -1.6978 -0.3172 -1.5343 13716TIP3 H297723 8.443 5.102 10.716 1.6882 0.0662 -0.1337 13717TIP3 OH297724 6.686 5.782 11.116 0.3888 0.1698 -0.1499 13717TIP3 H197725 6.605 5.790 11.066 -1.8229 -1.3350 2.8999 13717TIP3 H297726 6.718 5.872 11.122 -0.0744 0.6041 -2.7655 13718TIP3 OH297727 10.929 10.605 12.296 -0.0305 0.1223 -0.9346 13718TIP3 H197728 10.973 10.604 12.381 -0.1170 2.5910 -0.7625 13718TIP3 H297729 10.852 10.549 12.308 0.8887 -0.9870 0.0236 13719TIP3 OH297730 6.783 4.231 11.484 0.1852 -0.3795 0.2613 13719TIP3 H197731 6.711 4.205 11.427 -0.7510 -0.2990 1.3623 13719TIP3 H297732 6.769 4.324 11.500 0.3907 -0.4146 0.6615 13720TIP3 OH297733 8.291 0.948 9.617 -0.1759 0.5223 -0.3509 13720TIP3 H197734 8.217 0.896 9.646 -0.0262 1.0829 1.1441 13720TIP3 H297735 8.304 0.924 9.526 -0.9701 -1.0195 -0.0847 13721TIP3 OH297736 8.981 1.848 10.587 0.4301 0.5551 -0.4552 13721TIP3 H197737 8.948 1.787 10.521 -0.1154 -1.0046 1.1731 13721TIP3 H297738 9.076 1.848 10.573 0.4983 -1.0463 -0.2220 13722TIP3 OH297739 3.698 2.416 4.215 -0.6156 -0.3647 0.1934 13722TIP3 H197740 3.691 2.379 4.303 0.8836 0.5875 0.7409 13722TIP3 H297741 3.790 2.409 4.193 -0.5614 1.5457 -0.3453 13723TIP3 OH297742 4.694 6.389 11.282 -0.1190 -0.2665 -0.0818 13723TIP3 H197743 4.637 6.346 11.345 1.8230 -0.9380 1.2755 13723TIP3 H297744 4.690 6.334 11.204 -0.8583 -0.6134 0.1930 13724TIP3 OH297745 2.327 0.015 12.069 -0.0747 -0.0763 0.1719 13724TIP3 H197746 2.267 -0.060 12.064 0.5414 -0.5400 -0.4387 13724TIP3 H297747 2.274 0.089 12.039 -0.6929 -0.2544 0.7926 13725TIP3 OH297748 7.204 3.626 2.253 0.3705 0.2041 0.3740 13725TIP3 H197749 7.266 3.598 2.321 0.8054 -2.3113 -0.9334 13725TIP3 H297750 7.189 3.548 2.200 -2.3337 1.2611 -0.6410 13726TIP3 OH297751 6.126 10.830 10.968 -0.1725 -0.3273 0.6524 13726TIP3 H197752 6.081 10.787 10.896 -2.7181 -1.3515 2.6963 13726TIP3 H297753 6.084 10.916 10.976 3.2575 1.8706 -1.8633 13727TIP3 OH297754 11.166 4.304 4.845 -0.1960 -0.0827 0.4002 13727TIP3 H197755 11.176 4.397 4.823 0.7010 -0.2926 -0.1311 13727TIP3 H297756 11.151 4.303 4.939 -2.1254 0.7135 0.1661 13728TIP3 OH297757 10.498 6.578 9.630 -0.1971 -0.4103 0.6496 13728TIP3 H197758 10.524 6.639 9.562 -1.1118 -0.7733 -0.0463 13728TIP3 H297759 10.419 6.616 9.668 -0.5746 -0.9801 0.4466 13729TIP3 OH297760 6.071 4.956 11.327 0.5328 0.1685 -0.0857 13729TIP3 H197761 6.143 5.019 11.330 1.6972 -0.9637 -2.0083 13729TIP3 H297762 6.016 4.985 11.254 0.4384 -0.3938 -0.2451 13730TIP3 OH297763 7.155 7.757 11.138 0.0785 -0.3706 -0.2779 13730TIP3 H197764 7.174 7.769 11.231 -1.1521 -0.1553 -0.0340 13730TIP3 H297765 7.060 7.743 11.135 -0.1914 1.4598 -1.6559 13731TIP3 OH297766 11.592 6.857 13.133 -0.8027 0.5071 0.8865 13731TIP3 H197767 11.509 6.895 13.163 -0.2127 2.0797 0.6199 13731TIP3 H297768 11.658 6.923 13.153 -0.2041 1.2725 -2.8159 13732TIP3 OH297769 7.027 11.310 8.134 -0.1444 0.2563 -0.2362 13732TIP3 H197770 7.062 11.241 8.077 0.0862 -1.7334 2.1475 13732TIP3 H297771 7.102 11.340 8.185 -0.4554 1.5760 -0.5328 13733TIP3 OH297772 9.540 9.282 11.460 -0.0867 -0.4858 -0.5738 13733TIP3 H197773 9.577 9.241 11.382 -0.8300 -2.2486 -0.0524 13733TIP3 H297774 9.568 9.373 11.455 1.2500 -0.9348 -2.0422 13734TIP3 OH297775 10.153 5.097 4.364 0.1507 0.1423 0.1576 13734TIP3 H197776 10.168 5.190 4.381 -0.1624 0.4718 -1.2543 13734TIP3 H297777 10.115 5.064 4.445 0.3959 1.2098 0.7285 13735TIP3 OH297778 2.336 5.194 13.462 -0.1103 -0.4935 -0.1199 13735TIP3 H197779 2.338 5.261 13.393 0.5206 -0.8658 -0.4744 13735TIP3 H297780 2.249 5.153 13.453 0.1314 -0.8480 -1.0055 13736TIP3 OH297781 10.426 5.766 12.930 -0.0402 -0.1273 0.1377 13736TIP3 H197782 10.348 5.762 12.874 0.3864 -1.6243 -0.3815 13736TIP3 H297783 10.476 5.840 12.895 0.1560 -0.9482 -1.3965 13737TIP3 OH297784 0.461 2.790 1.325 0.2142 -0.3835 -0.3244 13737TIP3 H197785 0.469 2.808 1.419 -1.1910 -0.2053 -0.2164 13737TIP3 H297786 0.520 2.717 1.310 -0.8221 -1.5833 1.0726 13738TIP3 OH297787 8.390 8.779 9.878 0.4711 0.0771 -0.3954 13738TIP3 H197788 8.303 8.750 9.903 0.9880 -1.1456 0.0846 13738TIP3 H297789 8.412 8.726 9.801 1.3890 -0.7929 0.4241 13739TIP3 OH297790 7.505 2.502 9.785 -0.4231 0.2266 0.3248 13739TIP3 H197791 7.426 2.476 9.736 -0.0622 -0.5238 0.1195 13739TIP3 H297792 7.544 2.419 9.812 -0.1277 0.6144 1.1212 13740TIP3 OH297793 10.438 2.733 12.882 -0.2039 0.0012 0.1840 13740TIP3 H197794 10.497 2.797 12.921 -2.2563 1.9086 0.3865 13740TIP3 H297795 10.460 2.734 12.789 0.1729 0.6042 0.2731 13741TIP3 OH297796 7.171 4.614 3.479 -0.2866 -0.1346 0.2763 13741TIP3 H197797 7.127 4.681 3.428 -0.3766 -0.3703 0.0432 13741TIP3 H297798 7.189 4.543 3.417 -0.5350 -0.4879 0.5975 13742TIP3 OH297799 4.080 11.010 2.112 0.3324 -0.4138 -0.2029 13742TIP3 H197800 4.112 10.920 2.106 -2.5670 -1.7836 1.8551 13742TIP3 H297801 4.073 11.040 2.022 3.1087 -1.5031 -0.8667 13743TIP3 OH297802 8.947 7.401 4.251 0.3643 -0.0640 0.8611 13743TIP3 H197803 9.033 7.441 4.262 -0.3348 1.5441 0.6628 13743TIP3 H297804 8.938 7.388 4.157 -0.4164 1.7132 0.6498 13744TIP3 OH297805 4.414 7.601 12.957 -0.0517 -0.4307 -0.1710 13744TIP3 H197806 4.487 7.611 12.897 0.4201 0.4184 0.5259 13744TIP3 H297807 4.396 7.690 12.988 -1.4580 -0.5991 -0.4136 13745TIP3 OH297808 3.038 8.523 1.734 -0.0604 0.2955 -1.2245 13745TIP3 H197809 3.077 8.589 1.792 -2.4582 1.8933 -1.2986 13745TIP3 H297810 2.945 8.525 1.755 -0.1321 -4.1835 -0.2142 13746TIP3 OH297811 1.058 7.551 12.809 0.5582 -0.5034 0.5332 13746TIP3 H197812 1.110 7.600 12.745 1.9322 -1.9846 0.4569 13746TIP3 H297813 1.063 7.460 12.779 -2.1825 -0.7126 0.4833 13747TIP3 OH297814 0.846 11.456 9.201 0.2025 -0.6356 -0.0893 13747TIP3 H197815 0.912 11.484 9.137 0.7035 0.4390 0.8464 13747TIP3 H297816 0.848 11.524 9.268 0.3433 -2.1396 1.5287 13748TIP3 OH297817 2.721 9.468 10.140 -0.4549 0.3342 0.5605 13748TIP3 H197818 2.717 9.392 10.082 -1.2898 0.7030 0.1093 13748TIP3 H297819 2.649 9.455 10.202 -0.7856 0.8870 0.3059 13749TIP3 OH297820 0.826 6.945 0.504 -0.4893 -0.6413 0.4436 13749TIP3 H197821 0.821 6.958 0.410 -1.6781 -2.2442 0.2367 13749TIP3 H297822 0.743 6.978 0.537 -0.8483 -1.7426 0.6799 13750TIP3 OH297823 11.085 4.329 0.053 -0.4069 -0.0537 -0.0394 13750TIP3 H197824 11.026 4.254 0.041 0.9262 -1.1138 -0.2654 13750TIP3 H297825 11.048 4.377 0.127 -1.0565 -1.1781 0.3954 13751TIP3 OH297826 5.259 6.345 0.946 0.9275 -0.0617 -0.0280 13751TIP3 H197827 5.261 6.299 0.863 -0.6236 -2.0895 0.9745 13751TIP3 H297828 5.170 6.380 0.952 0.9377 -0.1752 0.8983 13752TIP3 OH297829 9.913 9.732 12.231 0.3303 -0.1447 -0.0498 13752TIP3 H197830 9.920 9.645 12.271 2.6462 0.2052 0.4593 13752TIP3 H297831 9.977 9.731 12.160 -1.3420 0.3880 -1.6522 13753TIP3 OH297832 7.499 3.380 11.992 0.2074 0.1260 -0.4835 13753TIP3 H197833 7.534 3.468 12.003 0.3132 -0.0196 0.4598 13753TIP3 H297834 7.531 3.332 12.069 -1.2149 -0.2767 -0.1048 13754TIP3 OH297835 8.015 6.645 10.044 -0.5494 -0.4190 0.1700 13754TIP3 H197836 8.110 6.656 10.051 -0.4035 -1.4501 0.0091 13754TIP3 H297837 8.003 6.550 10.035 -1.3445 -0.1188 -3.5059 13755TIP3 OH297838 10.433 0.110 13.383 0.7680 -0.4269 0.1914 13755TIP3 H197839 10.471 0.102 13.471 -0.4933 1.0191 0.9077 13755TIP3 H297840 10.482 0.182 13.343 1.3108 -1.0561 -0.3036 13756TIP3 OH297841 4.989 4.152 11.744 -0.3072 -0.3331 -0.0209 13756TIP3 H197842 4.894 4.160 11.749 -0.3038 0.1673 -0.5650 13756TIP3 H297843 5.013 4.091 11.814 -1.2034 -1.8738 -1.0037 13757TIP3 OH297844 9.048 4.701 10.556 0.3764 0.0992 0.0490 13757TIP3 H197845 9.104 4.630 10.525 -0.6260 -0.4264 -0.5928 13757TIP3 H297846 9.055 4.768 10.489 0.3631 0.1024 0.0506 13758TIP3 OH297847 5.713 9.116 0.166 0.1365 -0.2243 0.4390 13758TIP3 H197848 5.750 9.085 0.083 0.8705 0.8776 0.3383 13758TIP3 H297849 5.719 9.211 0.160 -1.1210 -0.0882 1.1703 13759TIP3 OH297850 0.127 6.367 12.665 0.0269 0.3103 0.0406 13759TIP3 H197851 0.173 6.416 12.597 -1.8883 1.0095 -0.8457 13759TIP3 H297852 0.034 6.385 12.649 -0.9978 -4.5252 -1.1149 13760TIP3 OH297853 6.167 10.570 -0.000 0.6066 -0.1573 0.1690 13760TIP3 H197854 6.093 10.518 -0.030 0.7527 -0.5907 0.5411 13760TIP3 H297855 6.138 10.607 0.083 0.0513 1.3720 -0.6694 13761TIP3 OH297856 7.437 1.212 11.786 -0.2410 -0.4294 0.2084 13761TIP3 H197857 7.388 1.293 11.770 -1.0259 -0.7799 0.8028 13761TIP3 H297858 7.408 1.153 11.716 0.5893 -0.0968 -0.4324 13762TIP3 OH297859 1.652 4.546 1.954 -0.2844 -0.0414 0.1729 13762TIP3 H197860 1.597 4.625 1.949 -0.7026 -0.3335 0.0967 13762TIP3 H297861 1.718 4.559 1.886 0.8721 1.1530 1.4443 13763TIP3 OH297862 4.315 8.682 8.869 -0.3501 0.3764 0.5129 13763TIP3 H197863 4.250 8.614 8.891 1.7786 -1.4913 1.4622 13763TIP3 H297864 4.326 8.676 8.775 -0.4025 -0.4126 0.5515 13764TIP3 OH297865 3.727 10.639 12.414 -0.1911 0.2305 0.1328 13764TIP3 H197866 3.714 10.562 12.359 -0.6294 -0.2540 0.8873 13764TIP3 H297867 3.814 10.628 12.451 0.1846 0.6579 -0.6054 13765TIP3 OH297868 9.813 2.728 0.984 0.1387 -0.2399 -0.3320 13765TIP3 H197869 9.780 2.813 1.014 0.0615 -0.5406 0.4687 13765TIP3 H297870 9.856 2.746 0.901 1.5174 0.8712 0.5800 13766TIP3 OH297871 10.908 7.621 13.131 -0.0969 0.3656 0.5223 13766TIP3 H197872 10.859 7.697 13.100 -0.8723 -0.0155 0.7676 13766TIP3 H297873 10.888 7.552 13.068 1.9198 0.7691 -0.6467 13767TIP3 OH297874 10.330 4.586 2.608 0.9943 0.0874 -0.1092 13767TIP3 H197875 10.295 4.514 2.555 3.0094 -0.0456 -1.3744 13767TIP3 H297876 10.291 4.573 2.694 -0.0663 -1.4794 -0.7657 13768TIP3 OH297877 3.092 4.942 11.318 0.0284 0.1572 -0.0516 13768TIP3 H197878 3.058 4.857 11.287 2.7247 -1.0140 -0.0838 13768TIP3 H297879 3.135 4.921 11.401 0.6747 1.5164 -0.0214 13769TIP3 OH297880 0.083 0.673 11.276 -0.6121 -0.0319 0.5560 13769TIP3 H197881 0.141 0.719 11.337 1.8615 -1.8399 -0.2533 13769TIP3 H297882 0.056 0.594 11.323 -0.3817 -0.4104 0.0635 13770TIP3 OH297883 11.428 0.522 12.356 -0.2917 0.9015 0.0159 13770TIP3 H197884 11.416 0.502 12.263 0.7088 -0.8187 0.2225 13770TIP3 H297885 11.513 0.485 12.378 -1.2912 -0.3673 2.0620 13771TIP3 OH297886 1.545 2.799 12.531 0.4544 0.0342 0.6032 13771TIP3 H197887 1.582 2.712 12.521 -1.1345 -0.6322 0.2239 13771TIP3 H297888 1.517 2.803 12.622 0.7826 0.2700 0.6973 13772TIP3 OH297889 1.471 6.179 10.061 0.3528 -0.0864 0.2011 13772TIP3 H197890 1.410 6.245 10.029 1.9365 1.4177 0.1630 13772TIP3 H297891 1.415 6.107 10.091 -1.3259 0.0955 -2.2571 13773TIP3 OH297892 6.224 2.878 3.386 0.1370 -0.4619 -0.2507 13773TIP3 H197893 6.242 2.903 3.296 1.6219 0.4836 0.2880 13773TIP3 H297894 6.148 2.931 3.411 1.1665 1.0341 -0.2139 13774TIP3 OH297895 5.914 8.237 2.072 0.1865 0.2426 -0.2295 13774TIP3 H197896 6.004 8.219 2.098 0.5659 1.7221 -0.3860 13774TIP3 H297897 5.863 8.167 2.112 1.2134 0.2928 1.2743 13775TIP3 OH297898 3.110 10.034 3.815 0.1463 -0.1179 0.3021 13775TIP3 H197899 3.189 10.073 3.777 1.4712 -0.4203 2.5968 13775TIP3 H297900 3.142 9.965 3.873 -1.8998 -1.1641 0.2907 13776TIP3 OH297901 7.026 10.724 11.485 -0.0066 0.3856 -0.5309 13776TIP3 H197902 7.049 10.786 11.553 -1.2217 -0.1318 0.4028 13776TIP3 H297903 6.992 10.648 11.533 1.3042 -0.9643 -1.6354 13777TIP3 OH297904 5.129 1.569 11.789 -0.1030 0.6251 -0.0779 13777TIP3 H197905 5.117 1.483 11.831 -1.5714 0.5463 -0.6066 13777TIP3 H297906 5.218 1.566 11.756 0.7619 0.2863 2.0853 13778TIP3 OH297907 11.230 2.379 12.057 0.5277 0.1177 0.0646 13778TIP3 H197908 11.184 2.390 11.974 0.1933 -1.6851 -0.0434 13778TIP3 H297909 11.175 2.423 12.121 0.3051 0.7248 -0.5294 13779TIP3 OH297910 10.463 6.094 9.599 -0.2479 0.0800 -0.4685 13779TIP3 H197911 10.398 6.042 9.646 -1.2144 1.3066 -0.4209 13779TIP3 H297912 10.450 6.184 9.630 0.4184 0.5998 -1.6221 13780TIP3 OH297913 4.685 6.588 11.003 0.4497 -0.1872 -0.2214 13780TIP3 H197914 4.739 6.600 11.081 0.2902 1.1389 -0.2913 13780TIP3 H297915 4.666 6.494 11.001 -1.0694 -0.0378 2.3902 13781TIP3 OH297916 6.475 8.442 12.305 -0.4656 -0.2744 -0.8478 13781TIP3 H197917 6.455 8.352 12.282 -0.1610 -0.3865 -0.6737 13781TIP3 H297918 6.415 8.463 12.377 -0.1578 -0.5168 -0.5190 13782TIP3 OH297919 10.536 8.789 2.334 -0.6066 0.4772 0.0530 13782TIP3 H197920 10.503 8.878 2.322 0.7014 1.1413 1.1489 13782TIP3 H297921 10.465 8.742 2.377 -0.4987 1.6256 1.5485 13783TIP3 OH297922 3.120 8.645 12.825 0.2273 -0.3590 0.2824 13783TIP3 H197923 3.077 8.685 12.901 -1.9878 -4.0069 1.2305 13783TIP3 H297924 3.209 8.626 12.855 -0.0409 -0.0483 1.3396 13784TIP3 OH297925 10.633 9.323 11.124 0.5556 -0.1991 0.1583 13784TIP3 H197926 10.727 9.313 11.136 0.6069 -3.2673 -1.5756 13784TIP3 H297927 10.624 9.359 11.035 0.2244 -2.9425 -1.0425 13785TIP3 OH297928 10.590 8.755 11.579 0.2607 0.1002 0.4088 13785TIP3 H197929 10.635 8.683 11.624 -0.2119 0.4419 1.4599 13785TIP3 H297930 10.660 8.808 11.542 0.6545 -0.2568 0.6365 13786TIP3 OH297931 4.095 4.648 1.247 0.3364 0.2403 0.1885 13786TIP3 H197932 4.123 4.589 1.177 -0.8347 -1.2335 0.9185 13786TIP3 H297933 4.115 4.736 1.213 4.7024 -0.5590 0.2101 13787TIP3 OH297934 10.273 7.550 2.088 -0.2875 -0.1604 -0.1317 13787TIP3 H197935 10.260 7.456 2.074 -2.3586 0.2752 -1.5511 13787TIP3 H297936 10.221 7.570 2.166 -0.9186 0.0331 -0.6005 13788TIP3 OH297937 4.949 3.873 3.256 0.0737 0.0045 -0.5533 13788TIP3 H197938 4.898 3.889 3.335 -0.9083 -0.2743 -1.1210 13788TIP3 H297939 4.985 3.959 3.232 2.2640 -0.2491 1.4220 13789TIP3 OH297940 6.097 7.934 12.323 0.0672 0.5458 0.5881 13789TIP3 H197941 6.161 7.890 12.378 -0.4096 0.1671 0.8471 13789TIP3 H297942 6.072 7.869 12.258 -2.3177 -0.4015 2.3137 13790TIP3 OH297943 4.722 1.911 9.085 -0.3179 -0.0983 0.3996 13790TIP3 H197944 4.729 1.988 9.029 -1.5623 0.0626 0.4371 13790TIP3 H297945 4.714 1.838 9.024 -0.6727 -0.0320 0.3675 13791TIP3 OH297946 5.696 9.354 9.988 -0.0045 -0.5251 0.1063 13791TIP3 H197947 5.627 9.325 10.048 -0.7885 0.2682 -0.3808 13791TIP3 H297948 5.662 9.334 9.901 -1.5452 3.4595 -0.4408 13792TIP3 OH297949 2.955 6.494 11.465 0.2603 0.0639 -0.5300 13792TIP3 H197950 2.965 6.561 11.397 0.4716 -1.0145 -1.6044 13792TIP3 H297951 3.015 6.424 11.438 2.0878 0.4966 1.9796 13793TIP3 OH297952 2.318 5.586 2.080 0.2818 -0.2604 0.0577 13793TIP3 H197953 2.288 5.609 1.992 2.7848 -1.3265 -1.1572 13793TIP3 H297954 2.363 5.665 2.110 -0.1768 -0.0574 0.2375 13794TIP3 OH297955 8.364 0.494 8.713 0.1235 0.1479 -0.0333 13794TIP3 H197956 8.338 0.453 8.795 1.0540 -0.1872 0.1150 13794TIP3 H297957 8.400 0.422 8.661 1.9514 0.7567 0.2959 13795TIP3 OH297958 1.901 1.024 12.246 0.1279 -0.3091 -0.3543 13795TIP3 H197959 1.930 1.111 12.270 0.0898 -0.2215 -0.6217 13795TIP3 H297960 1.819 1.011 12.294 0.6913 -0.6263 0.5390 13796TIP3 OH297961 10.323 9.477 8.674 -0.4300 0.4300 -0.0816 13796TIP3 H197962 10.349 9.546 8.613 -0.5678 0.4163 -0.1566 13796TIP3 H297963 10.272 9.416 8.620 0.2066 -0.0465 -0.1556 13797TIP3 OH297964 8.237 10.410 12.897 0.3101 0.0622 0.3459 13797TIP3 H197965 8.242 10.319 12.868 0.9225 0.1075 0.2958 13797TIP3 H297966 8.322 10.447 12.874 -0.2428 0.8842 -0.4045 13798TIP3 OH297967 9.140 0.945 8.440 0.4402 -0.8453 0.0320 13798TIP3 H197968 9.186 1.008 8.495 0.4536 0.1071 -1.0412 13798TIP3 H297969 9.204 0.875 8.426 -0.2104 -2.1408 2.8446 13799TIP3 OH297970 5.829 8.768 10.043 -0.1238 -0.2783 0.1338 13799TIP3 H197971 5.794 8.684 10.072 -1.2315 -0.2686 -1.1006 13799TIP3 H297972 5.874 8.749 9.961 0.9263 0.0885 0.6153 13800TIP3 OH297973 4.533 11.145 12.490 0.2208 -0.6066 -0.3644 13800TIP3 H197974 4.525 11.239 12.507 0.3801 -0.5087 -0.8276 13800TIP3 H297975 4.589 11.113 12.562 0.2446 -0.3311 -0.2576 13801TIP3 OH297976 0.201 7.307 9.104 -0.0923 -0.2184 -0.1723 13801TIP3 H197977 0.158 7.277 9.024 -0.1742 -1.0536 0.1701 13801TIP3 H297978 0.284 7.345 9.074 -0.5552 0.3650 -0.7307 13802TIP3 OH297979 4.494 2.920 9.816 0.1438 0.2625 0.3773 13802TIP3 H197980 4.537 3.005 9.810 -0.6615 0.6390 -0.5232 13802TIP3 H297981 4.545 2.871 9.880 1.9837 0.6201 -0.7345 13803TIP3 OH297982 7.902 6.556 10.422 0.1526 -0.0778 -0.6414 13803TIP3 H197983 7.955 6.477 10.425 1.9771 1.0226 -1.7916 13803TIP3 H297984 7.818 6.527 10.385 0.5796 -1.5554 -0.5100 13804TIP3 OH297985 3.872 1.149 12.815 -0.1076 0.1887 -0.2163 13804TIP3 H197986 3.831 1.208 12.752 0.2757 -1.1425 -1.7983 13804TIP3 H297987 3.941 1.104 12.764 1.1273 0.0303 1.5079 13805TIP3 OH297988 9.901 9.449 8.919 1.1411 0.0848 -0.1281 13805TIP3 H197989 9.889 9.542 8.901 0.4312 -0.3017 -1.8497 13805TIP3 H297990 9.969 9.446 8.987 -0.0848 1.8998 1.2881 13806TIP3 OH297991 0.169 8.545 3.725 0.1984 -0.1539 -0.2338 13806TIP3 H197992 0.132 8.471 3.774 2.8910 -0.3272 1.7468 13806TIP3 H297993 0.123 8.622 3.760 -0.0973 -0.5822 0.3446 13807TIP3 OH297994 3.467 0.610 11.846 -0.6174 0.3655 0.3697 13807TIP3 H197995 3.510 0.694 11.860 -3.4389 1.6333 2.1126 13807TIP3 H297996 3.499 0.555 11.918 2.2534 -0.6728 -1.4943 13808TIP3 OH297997 10.319 0.734 13.300 0.3899 -0.1103 0.6006 13808TIP3 H197998 10.311 0.718 13.206 0.0980 -1.0204 0.7675 13808TIP3 H297999 10.333 0.647 13.338 1.3177 0.3420 1.3275 13809TIP3 OH298000 6.205 3.038 13.051 0.2081 -0.2115 0.7995 13809TIP3 H198001 6.119 3.060 13.086 -0.0303 0.0283 0.0801 13809TIP3 H298002 6.267 3.083 13.108 -0.2296 1.5461 -0.0650 13810TIP3 OH298003 9.630 5.639 12.509 -0.7905 0.2986 -0.5538 13810TIP3 H198004 9.544 5.677 12.528 -0.6094 0.9329 -0.9960 13810TIP3 H298005 9.659 5.604 12.594 -1.1806 0.6830 -0.2531 13811TIP3 OH298006 6.570 9.666 13.043 -0.4188 0.2945 0.2275 13811TIP3 H198007 6.525 9.603 13.100 -0.6903 -0.4039 -0.7377 13811TIP3 H298008 6.543 9.642 12.955 0.6160 0.8616 -0.2616 13812TIP3 OH298009 7.225 9.976 3.817 -0.1907 -0.2451 -0.0366 13812TIP3 H198010 7.317 9.992 3.793 -0.1728 -1.4850 -0.9003 13812TIP3 H298011 7.216 10.013 3.904 1.6755 -1.7916 0.8947 13813TIP3 OH298012 7.267 5.258 9.890 -0.9329 0.4896 0.0510 13813TIP3 H198013 7.300 5.176 9.924 0.3142 0.7296 -0.5395 13813TIP3 H298014 7.187 5.234 9.843 -1.1283 -0.2239 0.7317 13814TIP3 OH298015 9.629 7.565 12.516 0.2000 0.7164 -0.2822 13814TIP3 H198016 9.706 7.509 12.509 -1.7043 -2.1718 0.4837 13814TIP3 H298017 9.665 7.654 12.522 3.5776 -0.6073 2.3764 13815TIP3 OH298018 4.133 3.748 1.401 -0.2359 -0.1433 0.0305 13815TIP3 H198019 4.074 3.714 1.335 0.9645 -0.7836 -0.7487 13815TIP3 H298020 4.159 3.671 1.452 -0.8193 0.2798 0.9958 13816TIP3 OH298021 6.402 3.830 0.051 -0.1751 -0.0635 -0.1155 13816TIP3 H198022 6.351 3.801 0.126 -0.4155 -0.3030 -0.3728 13816TIP3 H298023 6.341 3.828 -0.023 -0.1481 0.8983 -0.1790 13817TIP3 OH298024 2.016 10.061 10.245 0.5789 -0.5457 -0.3927 13817TIP3 H198025 2.098 10.085 10.287 -0.5033 -1.1228 2.2582 13817TIP3 H298026 2.038 9.986 10.190 1.7251 -1.1854 0.8812 13818TIP3 OH298027 0.455 9.923 9.147 0.3686 -0.2579 -0.5592 13818TIP3 H198028 0.372 9.951 9.108 0.2820 0.5235 0.1446 13818TIP3 H298029 0.506 10.004 9.152 0.1502 -0.2068 1.4733 13819TIP3 OH298030 4.919 3.113 2.657 -0.5382 0.2998 0.4543 13819TIP3 H198031 5.006 3.152 2.666 -0.0008 -1.1644 2.2114 13819TIP3 H298032 4.916 3.084 2.566 1.0467 -0.0612 0.4818 13820TIP3 OH298033 2.646 3.823 10.949 0.1895 0.5537 0.1747 13820TIP3 H198034 2.606 3.825 11.036 2.6174 -0.3847 1.4058 13820TIP3 H298035 2.691 3.907 10.941 -0.5283 0.8886 -0.4598 13821TIP3 OH298036 4.328 11.237 2.736 -0.7206 -0.0369 -0.9892 13821TIP3 H198037 4.297 11.327 2.751 0.2722 0.2387 -0.4199 13821TIP3 H298038 4.285 11.185 2.804 -1.1421 0.0424 -1.1923 13822TIP3 OH298039 10.841 8.882 8.533 0.1578 0.0680 -0.1808 13822TIP3 H198040 10.772 8.819 8.554 -1.2570 0.8604 -2.1419 13822TIP3 H298041 10.919 8.848 8.578 -1.4484 -0.8980 2.0656 13823TIP3 OH298042 2.351 5.637 13.154 0.0268 -0.3201 0.1077 13823TIP3 H198043 2.436 5.602 13.179 0.2795 -0.0432 -0.3475 13823TIP3 H298044 2.342 5.718 13.204 1.2975 1.1595 -1.8963 13824TIP3 OH298045 0.093 7.809 2.234 -0.1852 0.3127 -0.3877 13824TIP3 H198046 0.135 7.739 2.284 -0.9835 0.4120 0.4590 13824TIP3 H298047 0.116 7.791 2.143 -0.4839 -1.1469 -0.2119 13825TIP3 OH298048 3.134 8.284 12.625 0.6868 -0.1142 0.3627 13825TIP3 H198049 3.154 8.323 12.540 0.8084 -0.0724 0.4101 13825TIP3 H298050 3.210 8.306 12.680 0.3727 0.3134 0.6362 13826TIP3 OH298051 1.834 10.291 0.498 -0.2706 -0.0091 -0.2363 13826TIP3 H198052 1.764 10.278 0.561 -1.2864 0.4976 -1.2288 13826TIP3 H298053 1.858 10.202 0.471 -1.4067 -0.1602 -0.8100 13827TIP3 OH298054 4.158 10.612 1.407 0.3972 0.9148 -0.3641 13827TIP3 H198055 4.206 10.570 1.336 -0.7229 0.0274 -0.6265 13827TIP3 H298056 4.074 10.567 1.409 0.5712 0.5781 1.8466 13828TIP3 OH298057 6.079 0.306 9.696 -0.0152 -0.7567 -0.6900 13828TIP3 H198058 6.075 0.336 9.605 -1.4797 -1.2654 -0.8177 13828TIP3 H298059 6.017 0.361 9.742 -1.2588 -2.1982 -0.5468 13829TIP3 OH298060 2.786 1.230 12.761 0.0871 -0.4325 0.3542 13829TIP3 H198061 2.751 1.317 12.784 -0.0254 -0.8283 1.7955 13829TIP3 H298062 2.748 1.172 12.827 -0.6873 -1.7869 -1.2083 13830TIP3 OH298063 8.757 0.808 8.724 0.1376 -0.1290 0.3365 13830TIP3 H198064 8.691 0.828 8.659 0.3473 -1.7295 -0.4188 13830TIP3 H298065 8.839 0.800 8.675 0.5797 0.1130 1.0078 13831TIP3 OH298066 9.959 7.034 10.502 0.0460 -0.4027 -0.3065 13831TIP3 H198067 9.880 7.059 10.550 0.0452 -2.1228 0.6577 13831TIP3 H298068 9.931 7.028 10.411 -1.1151 -1.5711 0.0927 13832TIP3 OH298069 10.069 3.900 8.673 -0.6285 0.0717 0.4351 13832TIP3 H198070 10.033 3.941 8.595 -2.3453 1.1199 1.6921 13832TIP3 H298071 10.149 3.857 8.644 -0.9634 0.8398 -1.7715 13833TIP3 OH298072 9.058 9.999 9.165 -0.2215 -0.3000 0.0944 13833TIP3 H198073 9.103 10.067 9.216 1.6644 -1.4916 0.1431 13833TIP3 H298074 9.068 10.027 9.074 0.7876 -0.5995 0.0941 13834TIP3 OH298075 10.669 10.104 11.827 -0.2439 0.0107 -0.0423 13834TIP3 H198076 10.716 10.188 11.822 0.1145 -0.0243 1.8280 13834TIP3 H298077 10.581 10.124 11.796 0.2557 0.7257 -1.0410 13835TIP3 OH298078 0.613 7.068 13.364 0.1816 0.6225 0.0959 13835TIP3 H198079 0.635 7.049 13.273 -0.1068 -0.8260 0.3028 13835TIP3 H298080 0.694 7.102 13.402 1.3338 -1.8338 0.0896 13836TIP3 OH298081 8.040 5.982 12.041 -0.5727 -0.7778 -0.0810 13836TIP3 H198082 7.992 5.944 12.115 -1.1268 0.0314 -0.0039 13836TIP3 H298083 8.024 5.921 11.969 -1.5604 -0.6433 0.0030 13837TIP3 OH298084 1.065 10.470 12.583 -0.0059 1.0086 -0.2319 13837TIP3 H198085 1.151 10.487 12.620 0.6613 0.6418 -1.5380 13837TIP3 H298086 1.082 10.408 12.512 -1.3392 1.0044 -0.5686 13838TIP3 OH298087 2.350 0.433 11.035 0.3135 0.1430 0.2466 13838TIP3 H198088 2.418 0.383 11.081 -0.5496 -0.6332 0.7281 13838TIP3 H298089 2.318 0.373 10.967 0.1801 0.5311 -0.0359 13839TIP3 OH298090 10.692 10.559 13.473 -0.1234 -0.5815 0.1461 13839TIP3 H198091 10.705 10.562 13.378 -0.2222 -1.3436 0.1031 13839TIP3 H298092 10.632 10.485 13.487 -0.7975 0.0565 0.7307 13840TIP3 OH298093 5.937 5.531 8.590 0.1948 0.8476 -0.3018 13840TIP3 H198094 5.923 5.623 8.569 -0.0122 0.9749 0.3765 13840TIP3 H298095 5.927 5.526 8.685 2.0834 0.4551 -0.0861 13841TIP3 OH298096 3.941 8.743 0.208 0.7634 0.4890 -0.4236 13841TIP3 H198097 4.024 8.789 0.197 -0.7736 3.6191 -0.0185 13841TIP3 H298098 3.922 8.751 0.301 -0.0022 -0.1871 -0.5168 13842TIP3 OH298099 2.256 8.886 9.045 -0.8248 0.5422 -0.4931 13842TIP3 H198100 2.343 8.921 9.024 0.0502 -1.2270 -0.0778 13842TIP3 H298101 2.198 8.962 9.044 0.9689 2.0105 0.5900 13843TIP3 OH298102 4.716 9.215 2.145 0.5825 -0.2137 -0.0435 13843TIP3 H198103 4.774 9.235 2.072 1.1301 -0.2360 0.3830 13843TIP3 H298104 4.719 9.120 2.154 1.2634 -0.1415 0.6069 13844TIP3 OH298105 5.476 0.316 1.975 0.5009 0.0041 -0.7418 13844TIP3 H198106 5.398 0.273 1.939 -0.8169 0.0304 1.8387 13844TIP3 H298107 5.524 0.246 2.019 -0.2670 0.5975 1.1773 13845TIP3 OH298108 3.703 1.607 1.686 0.1639 0.0628 -0.1709 13845TIP3 H198109 3.702 1.664 1.609 -3.3528 -0.0462 -0.3986 13845TIP3 H298110 3.689 1.519 1.651 -0.3480 -0.1294 0.4880 13846TIP3 OH298111 5.946 1.102 12.170 0.4538 -0.7204 -0.1743 13846TIP3 H198112 5.926 1.023 12.221 -0.0615 -0.3877 0.1444 13846TIP3 H298113 6.042 1.105 12.169 0.5867 0.8452 3.3322 13847TIP3 OH298114 2.396 11.365 11.461 -0.4081 0.3690 -0.5498 13847TIP3 H198115 2.444 11.420 11.524 -1.6747 0.4895 0.3483 13847TIP3 H298116 2.326 11.421 11.429 0.0248 0.1953 -1.8609 13848TIP3 OH298117 11.372 2.888 9.642 -0.0468 0.1692 -0.6472 13848TIP3 H198118 11.456 2.934 9.644 -1.1140 2.2008 -0.2020 13848TIP3 H298119 11.392 2.803 9.602 2.2744 0.4318 -0.1664 13849TIP3 OH298120 3.209 4.145 0.792 -0.0017 0.1946 0.8143 13849TIP3 H198121 3.124 4.186 0.803 -0.7365 -1.3869 1.3383 13849TIP3 H298122 3.214 4.080 0.862 0.7110 -1.2003 -0.4529 13850TIP3 OH298123 11.051 1.873 13.272 0.0826 1.1483 0.8838 13850TIP3 H198124 10.990 1.923 13.218 -0.2043 0.2767 0.3823 13850TIP3 H298125 11.048 1.784 13.236 -0.8300 0.2912 2.9056 13851TIP3 OH298126 2.129 3.504 0.650 -0.0995 0.6559 0.2210 13851TIP3 H198127 2.192 3.445 0.692 -0.3052 1.1914 1.3145 13851TIP3 H298128 2.048 3.491 0.700 -1.5417 -1.5576 -2.4251 13852TIP3 OH298129 7.895 11.270 9.356 0.2053 -0.0131 0.2327 13852TIP3 H198130 7.887 11.363 9.376 1.0042 0.1028 0.0625 13852TIP3 H298131 7.952 11.236 9.425 1.3707 -0.0052 -0.7008 13853TIP3 OH298132 2.151 10.115 9.926 -0.4708 0.6243 0.4288 13853TIP3 H198133 2.202 10.052 9.978 -0.4047 1.4879 1.4500 13853TIP3 H298134 2.123 10.065 9.849 1.5633 0.0237 0.0210 13854TIP3 OH298135 11.155 9.120 10.512 0.1413 -0.2683 -0.0679 13854TIP3 H198136 11.181 9.031 10.488 -1.4824 -0.6213 -0.5949 13854TIP3 H298137 11.239 9.167 10.523 1.0670 -2.2070 1.7333 13855TIP3 OH298138 1.978 6.750 12.462 -0.2614 0.5261 -0.1386 13855TIP3 H198139 2.050 6.735 12.523 -0.0645 0.8715 -0.2785 13855TIP3 H298140 1.947 6.663 12.439 0.4150 0.3513 -0.4252 13856TIP3 OH298141 3.294 11.653 13.141 -0.1700 -0.3958 0.1760 13856TIP3 H198142 3.258 11.636 13.228 1.2093 -1.3555 0.5922 13856TIP3 H298143 3.318 11.567 13.107 1.7595 0.1636 -0.0276 13857TIP3 OH298144 2.130 8.401 11.656 -0.1351 0.0668 0.2486 13857TIP3 H198145 2.185 8.420 11.579 -1.1861 0.0936 -0.5162 13857TIP3 H298146 2.049 8.366 11.619 -0.7456 0.2896 1.3448 13858TIP3 OH298147 4.883 8.342 3.673 0.6060 0.5309 -0.0341 13858TIP3 H198148 4.795 8.371 3.647 -0.8640 0.5553 4.1209 13858TIP3 H298149 4.884 8.248 3.654 -2.1669 -0.4462 3.4532 13859TIP3 OH298150 2.274 6.429 9.478 -0.1999 0.2033 0.1972 13859TIP3 H198151 2.190 6.476 9.476 -0.6145 -0.5068 0.4834 13859TIP3 H298152 2.339 6.496 9.459 -0.8351 0.7650 -0.0680 13860TIP3 OH298153 9.356 1.796 12.748 0.4024 0.1960 -0.1672 13860TIP3 H198154 9.268 1.813 12.715 -0.1480 0.9440 1.6104 13860TIP3 H298155 9.345 1.782 12.842 2.1496 0.0380 0.0463 13861TIP3 OH298156 10.637 4.006 12.451 -0.5936 0.6047 0.1382 13861TIP3 H198157 10.639 3.920 12.493 1.6497 1.2121 1.4378 13861TIP3 H298158 10.560 4.049 12.488 -2.3783 -1.1758 -1.3490 13862TIP3 OH298159 10.544 6.177 8.588 0.2003 0.0325 -0.1768 13862TIP3 H198160 10.563 6.131 8.670 -0.7338 2.2523 1.4163 13862TIP3 H298161 10.449 6.181 8.584 0.2525 0.8510 -0.8225 13863TIP3 OH298162 2.631 3.989 11.755 -0.1781 -0.4419 0.0191 13863TIP3 H198163 2.656 4.066 11.806 1.4614 -0.9838 0.1027 13863TIP3 H298164 2.647 3.915 11.814 -3.8875 -0.8215 0.7898 13864TIP3 OH298165 11.296 5.881 12.877 0.1484 -0.9689 -0.1515 13864TIP3 H198166 11.213 5.891 12.829 0.8492 1.4657 -1.0240 13864TIP3 H298167 11.357 5.844 12.813 0.3968 -0.2227 -0.3603 13865TIP3 OH298168 2.557 11.418 13.556 -0.4016 0.4030 0.1216 13865TIP3 H198169 2.603 11.445 13.477 -0.2102 -0.8155 -0.2072 13865TIP3 H298170 2.494 11.488 13.573 -1.2569 0.1660 -1.7784 13866TIP3 OH298171 8.594 7.314 9.419 0.4136 0.6092 -0.5417 13866TIP3 H198172 8.575 7.368 9.495 0.3812 -2.2933 1.7125 13866TIP3 H298173 8.680 7.277 9.437 -1.1301 -3.1204 0.1793 13867TIP3 OH298174 8.761 9.915 11.982 -0.2658 0.3279 -0.6511 13867TIP3 H198175 8.791 9.949 12.066 -2.2929 0.6455 0.0166 13867TIP3 H298176 8.814 9.961 11.917 -0.4564 2.1063 0.3742 13868TIP3 OH298177 7.497 11.279 0.595 -0.2005 -0.1285 -0.1394 13868TIP3 H198178 7.501 11.318 0.683 -0.0915 -0.8055 0.1636 13868TIP3 H298179 7.404 11.280 0.572 -0.1337 0.9340 -0.4314 13869TIP3 OH298180 10.398 9.048 2.811 0.3635 -0.0114 0.2031 13869TIP3 H198181 10.452 9.026 2.735 -0.0401 -0.7145 0.1054 13869TIP3 H298182 10.318 8.996 2.799 0.5349 -0.5851 1.4194 13870TIP3 OH298183 0.534 9.046 11.382 -0.1140 -0.5847 0.2426 13870TIP3 H198184 0.440 9.034 11.387 -0.1395 -1.3818 -1.5397 13870TIP3 H298185 0.570 8.958 11.392 0.5051 -0.1996 1.6488 13871TIP3 OH298186 6.515 7.610 2.661 -0.0906 -0.3426 0.1316 13871TIP3 H198187 6.446 7.675 2.670 -1.2928 -1.7081 1.2294 13871TIP3 H298188 6.570 7.622 2.739 1.3627 1.1673 -1.0510 13872TIP3 OH298189 4.903 0.511 11.973 0.0247 -0.2220 -0.6600 13872TIP3 H198190 4.891 0.439 11.910 1.1277 0.3703 -1.5821 13872TIP3 H298191 4.814 0.532 12.003 -0.3021 -2.1966 -0.0799 13873TIP3 OH298192 3.431 6.794 9.875 0.1709 0.2235 -0.3882 13873TIP3 H198193 3.378 6.801 9.954 -0.8408 -0.1175 -1.0196 13873TIP3 H298194 3.418 6.877 9.830 3.1638 1.7363 1.2007 13874TIP3 OH298195 2.961 9.707 0.868 -0.0396 0.1688 -0.1948 13874TIP3 H198196 2.998 9.659 0.794 1.1731 1.0303 -0.1854 13874TIP3 H298197 2.988 9.656 0.945 0.0453 0.1101 -0.2624 13875TIP3 OH298198 5.172 10.308 11.315 -0.0839 -0.9414 0.8908 13875TIP3 H198199 5.255 10.312 11.364 0.2062 -0.4426 0.3686 13875TIP3 H298200 5.193 10.259 11.236 0.0832 0.3610 0.0850 13876TIP3 OH298201 3.222 6.683 9.723 -0.2982 0.4248 0.1265 13876TIP3 H198202 3.302 6.678 9.775 -0.1868 0.9086 0.0074 13876TIP3 H298203 3.165 6.743 9.770 -0.6646 -0.0511 0.3003 13877TIP3 OH298204 1.374 6.884 13.495 -0.2369 0.2618 -0.3858 13877TIP3 H198205 1.372 6.955 13.432 2.2368 1.0207 0.2861 13877TIP3 H298206 1.312 6.910 13.563 -0.6585 0.8932 -0.9969 13878TIP3 OH298207 10.734 6.851 2.307 0.3015 0.1699 -0.0157 13878TIP3 H198208 10.730 6.768 2.258 -0.5857 -1.5008 2.6612 13878TIP3 H298209 10.645 6.885 2.302 0.2438 0.0671 0.3115 13879TIP3 OH298210 9.763 8.566 10.451 0.5178 -0.5444 0.5044 13879TIP3 H198211 9.776 8.591 10.542 3.9043 -0.4828 0.1342 13879TIP3 H298212 9.774 8.471 10.450 2.6223 -0.3478 -0.0308 13880TIP3 OH298213 6.540 9.736 12.352 0.3785 0.5397 0.1435 13880TIP3 H198214 6.531 9.682 12.273 1.2482 -0.3046 0.5995 13880TIP3 H298215 6.510 9.823 12.325 0.7764 0.2989 -1.1553 13881TIP3 OH298216 0.630 8.033 2.902 0.1066 -0.9114 -0.2171 13881TIP3 H198217 0.590 7.947 2.911 -1.3608 -0.3655 -1.0582 13881TIP3 H298218 0.632 8.048 2.808 1.0979 -0.3509 -0.1180 13882TIP3 OH298219 10.182 7.102 13.041 0.0199 0.3770 -0.1256 13882TIP3 H198220 10.247 7.039 13.072 0.1284 0.2521 -0.5887 13882TIP3 H298221 10.202 7.183 13.087 0.1177 0.1707 0.1929 13883TIP3 OH298222 2.779 8.964 1.435 0.5888 0.1904 0.8955 13883TIP3 H198223 2.730 8.883 1.427 -1.3059 1.4609 -2.0419 13883TIP3 H298224 2.859 8.939 1.482 -0.2347 -3.1607 0.7578 13884TIP3 OH298225 7.079 4.363 1.674 -0.1494 0.0035 0.0202 13884TIP3 H198226 7.150 4.313 1.714 -1.1513 -0.5381 1.1716 13884TIP3 H298227 7.016 4.376 1.744 -0.6051 1.6385 -0.6311 13885TIP3 OH298228 11.504 8.439 9.823 -0.3410 -0.0473 0.2532 13885TIP3 H198229 11.480 8.438 9.915 1.3095 1.5580 0.7670 13885TIP3 H298230 11.473 8.355 9.789 0.1948 -1.2651 2.5683 13886TIP3 OH298231 7.899 11.386 13.117 -0.4271 0.2745 -0.3404 13886TIP3 H198232 7.974 11.437 13.086 0.8165 -1.1090 0.2333 13886TIP3 H298233 7.822 11.434 13.086 0.6388 2.5317 0.2719 13887TIP3 OH298234 3.559 5.535 12.300 0.3451 -0.8209 -0.6278 13887TIP3 H198235 3.629 5.581 12.346 -0.1735 -1.3635 0.7752 13887TIP3 H298236 3.577 5.442 12.316 -0.1374 -1.0049 -1.1118 13888TIP3 OH298237 2.588 6.527 12.574 -0.0032 -0.2655 -0.2271 13888TIP3 H198238 2.608 6.620 12.584 -0.7317 -0.3155 2.3625 13888TIP3 H298239 2.537 6.522 12.493 -1.0195 1.7953 0.2330 13889TIP3 OH298240 5.152 2.789 13.164 -0.1009 0.3565 0.3873 13889TIP3 H198241 5.086 2.770 13.231 -0.6137 -2.3797 -0.7484 13889TIP3 H298242 5.234 2.792 13.213 -0.7550 1.4535 1.5058 13890TIP3 OH298243 9.597 7.795 1.441 -0.8832 0.0157 0.7917 13890TIP3 H198244 9.691 7.782 1.455 -1.3030 -0.9143 3.2927 13890TIP3 H298245 9.573 7.867 1.498 -1.6220 0.6125 -0.2387 13891TIP3 OH298246 5.368 7.578 11.945 0.0375 -0.1425 -0.3297 13891TIP3 H198247 5.275 7.577 11.923 -0.5718 -0.5848 1.9368 13891TIP3 H298248 5.392 7.671 11.942 -0.1049 -0.1329 -2.1571 13892TIP3 OH298249 8.876 10.922 9.209 0.0912 -1.3015 -0.6500 13892TIP3 H198250 8.959 10.965 9.191 0.4799 -1.3760 0.8330 13892TIP3 H298251 8.831 10.983 9.268 -0.7815 -1.4116 -1.1833 13893TIP3 OH298252 10.642 5.549 10.800 0.0370 0.0501 -0.7247 13893TIP3 H198253 10.556 5.555 10.840 -0.0485 -0.8705 -0.7342 13893TIP3 H298254 10.624 5.531 10.707 0.2289 -0.0662 -0.7414 13894TIP3 OH298255 7.853 0.502 11.021 -0.1348 0.0239 0.1790 13894TIP3 H198256 7.828 0.489 10.930 -0.8239 -1.2589 0.5279 13894TIP3 H298257 7.915 0.432 11.040 1.5896 1.4876 0.1484 13895TIP3 OH298258 6.196 2.775 11.970 -0.2071 -0.0209 0.2001 13895TIP3 H198259 6.248 2.704 11.931 0.8024 1.0328 -0.4299 13895TIP3 H298260 6.155 2.818 11.895 0.2917 0.9129 0.4596 13896TIP3 OH298261 0.532 7.066 9.733 0.3010 0.0801 0.3010 13896TIP3 H198262 0.614 7.019 9.719 -0.5470 -1.5715 0.6465 13896TIP3 H298263 0.534 7.093 9.825 -0.6066 -2.2213 1.0612 13897TIP3 OH298264 7.588 9.888 10.360 0.1802 0.7858 0.1793 13897TIP3 H198265 7.648 9.961 10.348 0.3233 0.4852 -1.0413 13897TIP3 H298266 7.637 9.824 10.412 0.2167 1.3598 0.8520 13898TIP3 OH298267 1.924 10.791 11.040 -0.0150 -0.1198 -0.5913 13898TIP3 H198268 1.966 10.752 10.963 -0.8435 0.0483 -1.1471 13898TIP3 H298269 1.993 10.844 11.081 0.3044 0.2065 -1.5246 13899TIP3 OH298270 5.227 4.056 2.137 -0.1216 0.1100 -0.2750 13899TIP3 H198271 5.146 4.098 2.109 -0.3520 -0.1579 -0.0298 13899TIP3 H298272 5.297 4.111 2.103 -0.3498 -0.7566 -2.3011 13900TIP3 OH298273 10.674 10.551 0.753 0.0923 -0.3287 0.5142 13900TIP3 H198274 10.637 10.469 0.783 2.1635 -1.1456 0.9912 13900TIP3 H298275 10.698 10.535 0.662 0.0636 -0.0985 0.4649 13901TIP3 OH298276 9.967 11.008 12.643 -0.6919 0.0721 -0.0085 13901TIP3 H198277 9.891 10.951 12.628 -1.3639 0.7977 0.5838 13901TIP3 H298278 9.960 11.034 12.735 0.7849 -0.5702 0.3188 13902TIP3 OH298279 0.500 2.339 0.190 -0.1979 -0.1595 0.2322 13902TIP3 H198280 0.456 2.424 0.196 2.4508 1.4669 -1.3185 13902TIP3 H298281 0.454 2.292 0.121 -1.7913 -0.1080 1.2172 13903TIP3 OH298282 5.171 5.819 10.341 -0.1407 -0.2657 -0.2168 13903TIP3 H198283 5.247 5.765 10.359 0.3753 0.8026 0.9251 13903TIP3 H298284 5.200 5.880 10.272 -0.3465 -0.6352 -0.6359 13904TIP3 OH298285 1.701 2.742 10.180 0.0028 0.6476 0.6625 13904TIP3 H198286 1.728 2.807 10.115 -0.0291 0.1855 0.1803 13904TIP3 H298287 1.607 2.730 10.166 0.3056 -0.7926 -0.4593 13905TIP3 OH298288 2.324 9.351 9.995 -0.2129 0.5323 -0.2269 13905TIP3 H198289 2.291 9.285 10.055 1.7619 -0.8449 -0.5880 13905TIP3 H298290 2.413 9.370 10.025 -0.9409 3.6601 0.3292 13906TIP3 OH298291 3.461 7.328 8.702 -0.6093 -0.3604 -0.5832 13906TIP3 H198292 3.397 7.265 8.734 -0.5836 -0.1448 -0.0870 13906TIP3 H298293 3.429 7.355 8.616 0.1252 -2.0884 -1.4336 13907TIP3 OH298294 4.530 4.238 12.373 0.3197 -0.1378 0.3892 13907TIP3 H198295 4.489 4.152 12.368 0.0144 -0.0982 1.7557 13907TIP3 H298296 4.458 4.300 12.380 0.5521 0.0535 1.3126 13908TIP3 OH298297 6.913 9.999 3.045 0.2959 0.2630 -0.9907 13908TIP3 H198298 6.857 10.049 3.105 0.9878 1.0153 -0.9492 13908TIP3 H298299 6.906 10.046 2.962 -0.0091 -0.2970 -1.2840 13909TIP3 OH298300 4.377 10.204 9.797 -0.1831 0.2121 0.6057 13909TIP3 H198301 4.339 10.244 9.875 -1.5977 -1.6100 0.9182 13909TIP3 H298302 4.453 10.156 9.828 -0.3059 0.1009 0.7323 13910TIP3 OH298303 9.638 5.021 9.250 0.6554 0.3597 0.1640 13910TIP3 H198304 9.552 5.053 9.224 1.3237 2.8476 0.7185 13910TIP3 H298305 9.695 5.043 9.176 1.2434 0.9830 0.7842 13911TIP3 OH298306 9.823 2.270 10.737 -0.0461 -0.2979 0.3892 13911TIP3 H198307 9.875 2.196 10.769 0.2721 -0.3238 -0.1682 13911TIP3 H298308 9.733 2.249 10.760 0.0639 -0.7842 0.3751 13912TIP3 OH298309 0.797 11.212 1.164 0.2310 0.3791 -0.8371 13912TIP3 H198310 0.892 11.206 1.162 0.4415 1.8354 1.6800 13912TIP3 H298311 0.778 11.304 1.182 -1.7342 0.3823 -2.5089 13913TIP3 OH298312 6.697 10.549 8.387 -0.3821 -0.5405 0.0132 13913TIP3 H198313 6.603 10.547 8.367 -0.2055 -1.2210 -0.7698 13913TIP3 H298314 6.713 10.470 8.438 -0.0291 -1.0292 -0.8316 13914TIP3 OH298315 10.038 5.625 11.446 0.2477 -0.3661 0.3140 13914TIP3 H198316 10.078 5.706 11.413 0.8254 -1.2605 -1.2504 13914TIP3 H298317 10.092 5.600 11.521 -0.9891 1.6085 1.9865 13915TIP3 OH298318 4.978 2.579 4.014 0.8020 -0.0664 0.0983 13915TIP3 H198319 4.937 2.499 3.982 0.0735 -0.1928 1.2684 13915TIP3 H298320 5.040 2.604 3.946 0.4102 -1.1449 -0.6734 13916TIP3 OH298321 1.661 2.233 0.505 -0.1223 0.5659 -0.1183 13916TIP3 H198322 1.728 2.293 0.536 -0.8302 1.2975 0.0207 13916TIP3 H298323 1.585 2.250 0.561 -1.0341 1.0695 -1.4461 13917TIP3 OH298324 0.596 3.130 0.717 0.2030 0.0425 0.1661 13917TIP3 H198325 0.519 3.085 0.682 -0.4914 -1.6568 3.4753 13917TIP3 H298326 0.564 3.216 0.743 0.1454 0.3745 -0.9352 13918TIP3 OH298327 10.505 9.116 1.880 0.0523 -0.4900 -0.7063 13918TIP3 H198328 10.466 9.144 1.797 0.6833 0.4984 -0.6886 13918TIP3 H298329 10.538 9.197 1.919 -1.5172 -0.7162 1.2181 13919TIP3 OH298330 3.067 7.421 10.270 -0.5897 0.3685 0.0855 13919TIP3 H198331 3.161 7.417 10.254 -0.0843 2.1790 2.1514 13919TIP3 H298332 3.030 7.459 10.190 0.2428 -1.2332 -1.1292 13920TIP3 OH298333 4.131 11.619 4.104 0.4586 -0.1925 0.1818 13920TIP3 H198334 4.184 11.676 4.160 1.1054 -0.1348 -0.4863 13920TIP3 H298335 4.079 11.568 4.166 0.4330 0.5705 0.8145 13921TIP3 OH298336 9.932 8.798 9.093 -0.1890 0.5033 -0.5794 13921TIP3 H198337 9.918 8.738 9.166 -0.8430 -0.4521 -1.4571 13921TIP3 H298338 10.017 8.838 9.111 0.0488 -0.3413 0.2682 13922TIP3 OH298339 0.396 1.270 13.500 -0.0151 -0.0645 0.2528 13922TIP3 H198340 0.319 1.240 13.451 0.6172 1.3832 -1.7780 13922TIP3 H298341 0.458 1.198 13.493 -0.4347 -0.4167 0.0849 13923TIP3 OH298342 6.921 5.192 10.996 -0.8576 0.6540 0.4847 13923TIP3 H198343 6.873 5.269 10.965 1.8526 1.9631 -0.8065 13923TIP3 H298344 7.009 5.225 11.015 0.8465 -2.3068 -1.4398 13924TIP3 OH298345 5.493 2.086 0.549 0.0709 -0.3534 0.1698 13924TIP3 H198346 5.588 2.091 0.538 0.0004 0.3588 -0.1630 13924TIP3 H298347 5.479 2.002 0.593 0.9461 0.0243 1.2121 13925TIP3 OH298348 11.544 5.020 13.507 0.2525 -0.1697 -0.1817 13925TIP3 H198349 11.504 5.079 13.442 0.7961 1.1823 0.6728 13925TIP3 H298350 11.469 4.977 13.548 -0.1873 0.2749 -0.4956 13926TIP3 OH298351 6.653 9.348 11.631 0.6334 -0.3696 0.2149 13926TIP3 H198352 6.613 9.268 11.598 2.4822 -0.9882 -0.6769 13926TIP3 H298353 6.736 9.354 11.584 1.8836 0.4841 2.4043 13927TIP3 OH298354 2.968 8.301 11.913 -0.1992 0.1303 -0.1223 13927TIP3 H198355 2.998 8.379 11.867 -0.3350 -0.3547 -1.0450 13927TIP3 H298356 2.990 8.318 12.005 -0.9159 1.5911 -0.1814 13928TIP3 OH298357 7.183 3.524 1.364 0.2582 0.3797 0.3754 13928TIP3 H198358 7.181 3.617 1.344 -1.9227 0.5094 0.8586 13928TIP3 H298359 7.253 3.514 1.428 0.3548 1.7442 0.5146 13929TIP3 OH298360 7.907 6.248 3.987 -0.6704 0.6085 -0.4470 13929TIP3 H198361 7.992 6.287 3.969 0.1937 0.2502 2.4180 13929TIP3 H298362 7.865 6.241 3.901 0.8599 3.7618 -1.6053 13930TIP3 OH298363 11.220 2.499 13.452 -0.2432 0.4031 0.0436 13930TIP3 H198364 11.147 2.552 13.418 -0.1019 -0.5160 -1.8427 13930TIP3 H298365 11.184 2.410 13.455 1.2983 -0.4734 -2.9803 13931TIP3 OH298366 5.211 8.157 3.567 -0.2503 -0.1246 -0.1814 13931TIP3 H198367 5.255 8.227 3.615 -0.2880 1.4665 -2.2778 13931TIP3 H298368 5.274 8.085 3.564 -0.1866 -0.2109 1.9891 13932TIP3 OH298369 1.240 11.415 9.690 -0.1833 -0.5514 -0.5825 13932TIP3 H198370 1.332 11.416 9.715 -0.7056 -0.8413 1.4716 13932TIP3 H298371 1.210 11.326 9.709 -1.3698 0.0901 0.6908 13933TIP3 OH298372 10.909 4.100 12.705 0.4015 0.3539 0.1469 13933TIP3 H198373 10.997 4.099 12.741 0.4210 -1.5549 0.1576 13933TIP3 H298374 10.893 4.010 12.677 -1.0984 0.9143 -0.9705 13934TIP3 OH298375 6.455 11.443 12.816 0.6491 -0.2038 0.5401 13934TIP3 H198376 6.544 11.409 12.823 0.8531 0.4820 1.5703 13934TIP3 H298377 6.404 11.390 12.877 0.2043 -0.9934 -0.4883 13935TIP3 OH298378 3.229 9.835 1.929 1.2906 0.6593 -0.2496 13935TIP3 H198379 3.208 9.928 1.943 0.8144 0.3684 1.0363 13935TIP3 H298380 3.202 9.819 1.838 1.0807 1.6925 -0.3882 13936TIP3 OH298381 11.159 3.387 0.588 0.9353 0.5462 0.8001 13936TIP3 H198382 11.181 3.467 0.540 0.3560 0.0924 -0.2389 13936TIP3 H298383 11.065 3.375 0.572 1.1282 -0.6321 0.5243 13937TIP3 OH298384 5.841 1.314 2.931 0.2467 0.2649 0.8309 13937TIP3 H198385 5.911 1.371 2.962 0.4955 -0.9365 2.5768 13937TIP3 H298386 5.886 1.241 2.889 -0.0195 0.1449 0.7517 13938TIP3 OH298387 8.355 1.195 8.486 -0.3452 -0.8443 0.0867 13938TIP3 H198388 8.397 1.149 8.413 -1.8941 -0.1307 -1.3215 13938TIP3 H298389 8.361 1.287 8.463 0.6167 -0.4780 1.7087 13939TIP3 OH298390 10.098 6.828 12.053 -0.5734 -0.4624 -0.1650 13939TIP3 H198391 10.166 6.763 12.039 0.0543 -0.0734 0.9578 13939TIP3 H298392 10.033 6.811 11.984 0.3403 -1.2446 -0.8474 13940TIP3 OH298393 3.637 7.768 13.096 -0.0853 -0.1750 -0.0932 13940TIP3 H198394 3.732 7.774 13.091 -0.0601 0.4538 0.8739 13940TIP3 H298395 3.620 7.699 13.160 -0.2358 0.9281 1.1070 13941TIP3 OH298396 5.389 6.830 8.838 0.0309 0.0918 -0.4472 13941TIP3 H198397 5.444 6.888 8.787 0.6541 -0.7222 -0.7261 13941TIP3 H298398 5.389 6.747 8.790 -2.0808 0.2701 -0.8808 13942TIP3 OH298399 0.849 2.105 8.810 0.3748 -0.5946 -0.4790 13942TIP3 H198400 0.932 2.145 8.838 -1.2288 1.2473 2.0840 13942TIP3 H298401 0.823 2.051 8.884 -1.3678 -0.0736 -0.6871 13943TIP3 OH298402 5.109 8.541 0.456 0.7912 -0.0479 -0.0367 13943TIP3 H198403 5.055 8.614 0.486 -2.3726 -2.9527 2.1542 13943TIP3 H298404 5.176 8.533 0.524 2.0892 1.5910 -1.0553 13944TIP3 OH298405 7.144 8.836 2.316 -0.3056 0.6689 -0.4738 13944TIP3 H198406 7.078 8.889 2.270 -0.3983 1.1446 0.1799 13944TIP3 H298407 7.217 8.896 2.331 0.2501 0.1626 -1.1237 13945TIP3 OH298408 5.866 1.999 0.267 0.0662 -0.5888 0.4657 13945TIP3 H198409 5.833 1.910 0.253 -0.4078 -0.4699 0.7753 13945TIP3 H298410 5.788 2.049 0.293 0.7860 -0.7512 3.2580 13946TIP3 OH298411 4.376 11.251 10.168 0.4929 0.3530 0.0959 13946TIP3 H198412 4.425 11.314 10.221 1.4771 -0.6318 0.3787 13946TIP3 H298413 4.291 11.243 10.212 1.7421 -1.4599 2.3568 13947TIP3 OH298414 9.685 8.564 0.812 0.5208 -0.5919 -0.0939 13947TIP3 H198415 9.746 8.637 0.801 -1.5395 1.0374 -1.2370 13947TIP3 H298416 9.740 8.486 0.802 2.4659 0.7828 -0.7536 13948TIP3 OH298417 1.253 9.328 5.059 -0.3198 -0.0327 0.0057 13948TIP3 H198418 1.290 9.315 5.146 1.0303 0.1998 -0.5195 13948TIP3 H298419 1.273 9.247 5.012 0.0856 0.3349 -0.4693 13949TIP3 OH298420 2.916 8.345 3.187 -0.1759 0.6851 0.0973 13949TIP3 H198421 2.862 8.369 3.112 -0.5699 0.1523 0.2055 13949TIP3 H298422 2.914 8.249 3.189 -0.6014 0.7023 1.0885 13950TIP3 OH298423 1.125 9.862 10.439 0.1525 -0.1426 0.2524 13950TIP3 H198424 1.189 9.866 10.368 -0.1166 0.2195 0.0322 13950TIP3 H298425 1.173 9.892 10.516 0.6957 -1.3591 0.4075 13951TIP3 OH298426 2.115 11.023 10.001 -0.4931 0.2053 -0.2314 13951TIP3 H198427 2.050 10.961 10.032 -1.0879 1.4182 1.0988 13951TIP3 H298428 2.116 11.091 10.068 2.0270 0.3219 -0.3101 13952TIP3 OH298429 2.188 6.698 9.329 -0.1186 0.2070 0.2542 13952TIP3 H198430 2.095 6.722 9.327 -0.1364 0.2724 1.1915 13952TIP3 H298431 2.221 6.723 9.243 -1.1530 -0.6068 -0.4021 13953TIP3 OH298432 6.334 8.459 0.077 -0.0521 -0.3768 0.1002 13953TIP3 H198433 6.360 8.551 0.075 -2.2625 0.3068 -1.4401 13953TIP3 H298434 6.305 8.444 0.167 -0.1161 0.5866 0.2468 13954TIP3 OH298435 4.541 3.021 3.463 -0.1293 -0.6155 0.1133 13954TIP3 H198436 4.620 2.978 3.494 0.6490 0.1623 -0.7580 13954TIP3 H298437 4.570 3.107 3.433 -1.3516 -0.1976 0.0497 13955TIP3 OH298438 1.443 5.526 2.811 0.5324 0.5125 0.0944 13955TIP3 H198439 1.390 5.457 2.771 0.3004 0.1347 1.0263 13955TIP3 H298440 1.399 5.544 2.894 0.8503 1.4672 0.0666 13956TIP3 OH298441 10.015 1.320 0.067 0.4386 0.4783 0.1993 13956TIP3 H198442 10.083 1.290 0.006 -1.3885 -0.8295 -1.3464 13956TIP3 H298443 9.981 1.239 0.106 0.5554 1.2001 1.8439 13957TIP3 OH298444 5.186 7.725 8.372 0.1514 -0.1672 -0.1210 13957TIP3 H198445 5.171 7.815 8.343 -1.5713 0.0779 1.3890 13957TIP3 H298446 5.101 7.683 8.363 0.4767 -1.1057 1.0452 13958TIP3 OH298447 1.367 9.602 9.966 0.0415 0.3162 0.8858 13958TIP3 H198448 1.334 9.650 9.891 -0.7383 -0.1707 0.9127 13958TIP3 H298449 1.459 9.584 9.945 -0.0927 0.4459 0.1939 13959TIP3 OH298450 2.887 9.627 10.458 0.1191 0.1353 -0.5754 13959TIP3 H198451 2.873 9.669 10.543 0.2560 0.5750 -0.7699 13959TIP3 H298452 2.838 9.545 10.464 0.8954 -0.2789 0.2683 13960TIP3 OH298453 4.833 1.853 9.323 -0.1560 -0.0168 -0.3214 13960TIP3 H198454 4.809 1.884 9.236 0.9867 -0.1620 -0.7024 13960TIP3 H298455 4.928 1.844 9.320 -0.0574 0.3954 1.0862 13961TIP3 OH298456 9.597 5.700 12.179 -0.5636 0.0525 0.2061 13961TIP3 H198457 9.678 5.751 12.179 -0.5455 0.1068 -1.5082 13961TIP3 H298458 9.582 5.679 12.086 -2.5795 0.1584 0.4482 13962TIP3 OH298459 3.734 11.624 2.187 0.3419 0.2751 0.4734 13962TIP3 H198460 3.767 11.545 2.143 -0.3393 0.5607 -0.5869 13962TIP3 H298461 3.813 11.673 2.210 0.7356 -0.1136 -0.0125 13963TIP3 OH298462 2.261 5.804 2.405 -0.6446 0.1083 0.6246 13963TIP3 H198463 2.204 5.738 2.444 0.5001 -0.6846 1.0048 13963TIP3 H298464 2.304 5.847 2.479 0.9873 -0.9049 0.3134 13964TIP3 OH298465 4.766 0.679 1.265 -0.6261 -0.3096 0.2650 13964TIP3 H198466 4.848 0.727 1.267 -0.1987 -0.9184 -1.0660 13964TIP3 H298467 4.735 0.680 1.355 -0.0116 1.3630 0.4847 13965TIP3 OH298468 8.021 11.575 9.077 0.2190 0.6557 -0.0234 13965TIP3 H198469 8.057 11.569 8.989 0.4606 -2.2213 0.1534 13965TIP3 H298470 8.096 11.559 9.135 0.1834 3.0699 0.8118 13966TIP3 OH298471 1.932 8.501 12.820 0.3415 -1.1028 0.3210 13966TIP3 H198472 1.907 8.437 12.753 -1.9302 -0.8027 0.8037 13966TIP3 H298473 1.928 8.452 12.902 1.9421 -1.1557 0.4048 13967TIP3 OH298474 1.109 10.692 2.881 0.5688 -0.2099 -0.0150 13967TIP3 H198475 1.145 10.773 2.844 -0.9314 -0.1128 -1.4038 13967TIP3 H298476 1.133 10.624 2.818 1.9352 -0.9095 1.2118 13968TIP3 OH298477 8.593 9.226 1.120 0.2131 0.1674 -0.4697 13968TIP3 H198478 8.626 9.157 1.177 1.8971 1.1199 -0.2214 13968TIP3 H298479 8.500 9.230 1.138 0.4728 -0.5416 1.1499 13969TIP3 OH298480 6.037 10.385 2.510 -0.1635 -0.1134 0.3588 13969TIP3 H198481 5.991 10.380 2.427 0.7210 -1.1058 -0.0902 13969TIP3 H298482 6.126 10.412 2.486 -0.2474 0.8756 1.1161 13970TIP3 OH298483 11.167 7.675 11.759 0.2693 -0.6105 -0.3975 13970TIP3 H198484 11.095 7.737 11.751 2.1411 2.1886 2.2715 13970TIP3 H298485 11.135 7.608 11.820 -0.7574 -0.6500 -0.9538 13971TIP3 OH298486 8.947 10.207 12.580 0.9318 -0.0654 -0.0253 13971TIP3 H198487 8.886 10.235 12.647 1.0881 0.1239 0.0400 13971TIP3 H298488 9.005 10.282 12.567 1.4363 -0.4047 0.2449 13972TIP3 OH298489 11.062 0.249 9.860 0.6803 0.2838 0.2536 13972TIP3 H198490 11.135 0.261 9.921 1.3192 -0.7940 -0.2759 13972TIP3 H298491 10.987 0.226 9.916 0.8606 0.8868 0.7543 13973TIP3 OH298492 4.341 3.297 9.453 0.3780 0.1208 -0.5995 13973TIP3 H198493 4.261 3.252 9.425 0.9059 -1.8142 0.8334 13973TIP3 H298494 4.406 3.274 9.387 -0.1957 1.7546 -1.8069 13974TIP3 OH298495 2.197 0.318 11.240 0.1382 0.6421 0.0990 13974TIP3 H198496 2.109 0.290 11.214 1.2716 -1.0278 -2.3462 13974TIP3 H298497 2.233 0.359 11.161 1.8523 0.4868 0.7712 13975TIP3 OH298498 10.486 11.211 12.072 0.0888 0.0055 0.2373 13975TIP3 H198499 10.475 11.148 12.001 1.7490 0.7625 -0.7273 13975TIP3 H298500 10.575 11.244 12.062 -0.5939 2.2168 0.9569 13976TIP3 OH298501 2.510 9.410 10.304 -0.0329 0.0181 0.1553 13976TIP3 H198502 2.465 9.482 10.348 -0.7437 0.9409 -1.9555 13976TIP3 H298503 2.440 9.348 10.283 0.5337 -1.2033 1.6886 13977TIP3 OH298504 10.387 6.764 8.734 0.6040 0.2856 0.1486 13977TIP3 H198505 10.340 6.682 8.718 0.7441 0.0096 1.0876 13977TIP3 H298506 10.340 6.805 8.807 0.3402 1.2053 -0.5139 13978TIP3 OH298507 1.100 7.684 9.626 0.3497 0.8900 -0.5911 13978TIP3 H198508 1.129 7.742 9.697 0.2908 0.9541 -0.6185 13978TIP3 H298509 1.168 7.692 9.559 0.3235 0.9575 -0.6106 13979TIP3 OH298510 1.970 9.216 3.797 -0.4823 -0.1384 0.1330 13979TIP3 H198511 1.929 9.296 3.763 0.2388 0.4867 0.6812 13979TIP3 H298512 1.905 9.177 3.854 -1.3113 -0.6297 -1.1105 13980TIP3 OH298513 8.509 7.311 10.212 0.1882 0.1649 0.2349 13980TIP3 H198514 8.502 7.394 10.259 -0.7337 1.1686 -1.5754 13980TIP3 H298515 8.427 7.266 10.230 -0.8011 1.1918 -1.5030 13981TIP3 OH298516 1.327 10.628 10.775 -0.0167 -0.1362 0.2823 13981TIP3 H198517 1.392 10.640 10.844 0.3111 -0.6949 0.0737 13981TIP3 H298518 1.279 10.549 10.800 1.2057 -1.3333 -0.9632 13982TIP3 OH298519 2.654 6.575 4.275 -0.3608 0.0043 -0.1194 13982TIP3 H198520 2.629 6.546 4.363 -3.2395 0.3684 -0.7176 13982TIP3 H298521 2.642 6.497 4.220 -0.4288 0.2601 -0.4709 13983TIP3 OH298522 1.701 4.805 9.709 -0.0137 -0.1234 0.3826 13983TIP3 H198523 1.638 4.740 9.679 0.7465 -2.3625 3.1512 13983TIP3 H298524 1.650 4.862 9.767 0.3621 -1.9695 2.6701 13984TIP3 OH298525 0.090 10.090 9.700 0.7173 -0.2386 0.0886 13984TIP3 H198526 0.176 10.076 9.662 2.3083 -1.7323 3.8142 13984TIP3 H298527 0.069 10.009 9.746 -1.0360 1.2679 2.1990 13985TIP3 OH298528 6.249 7.127 9.100 -0.1845 -0.5096 -0.2229 13985TIP3 H198529 6.295 7.190 9.045 1.0793 -0.9681 0.2593 13985TIP3 H298530 6.238 7.050 9.044 -0.2992 -0.4216 -0.3205 13986TIP3 OH298531 3.585 7.218 12.404 0.6865 0.4990 -0.0070 13986TIP3 H198532 3.531 7.281 12.452 0.2673 -0.2210 0.4864 13986TIP3 H298533 3.541 7.134 12.418 1.1988 0.1050 -0.7107 13987TIP3 OH298534 6.057 7.523 11.899 -0.5198 -0.7379 0.0888 13987TIP3 H198535 5.970 7.493 11.925 -0.4339 -0.9730 0.1091 13987TIP3 H298536 6.098 7.446 11.860 0.3498 -1.1424 1.7209 13988TIP3 OH298537 1.808 0.308 9.617 -0.8086 -0.3404 0.2737 13988TIP3 H198538 1.724 0.279 9.584 -0.7434 -0.0500 -0.1610 13988TIP3 H298539 1.807 0.403 9.605 -0.3397 -0.3567 0.0704 13989TIP3 OH298540 2.932 3.664 13.413 -0.5085 -0.2928 0.0980 13989TIP3 H198541 2.992 3.668 13.339 0.8652 1.3072 1.2082 13989TIP3 H298542 2.863 3.604 13.386 -0.9501 1.4318 -3.1093 13990TIP3 OH298543 2.007 5.233 13.129 0.4050 0.0694 -0.2241 13990TIP3 H198544 1.961 5.263 13.050 -1.7910 -1.2392 0.4970 13990TIP3 H298545 2.057 5.157 13.100 -1.7539 -1.4815 -0.0812 13991TIP3 OH298546 2.821 3.178 12.787 -0.1791 -0.1530 -0.2922 13991TIP3 H198547 2.796 3.270 12.780 0.9345 0.1602 -0.3945 13991TIP3 H298548 2.842 3.166 12.880 1.7007 0.2809 -0.6156 13992TIP3 OH298549 4.941 7.661 12.454 -0.8524 -0.1031 0.0363 13992TIP3 H198550 4.996 7.739 12.459 -0.4023 -0.0974 -3.0566 13992TIP3 H298551 4.980 7.608 12.385 -2.0863 -2.3329 0.9328 13993TIP3 OH298552 4.264 8.828 2.138 0.4568 0.0692 -0.2902 13993TIP3 H198553 4.195 8.854 2.199 0.0800 0.6961 -0.9702 13993TIP3 H298554 4.222 8.767 2.078 0.3023 0.9560 -1.1092 13994TIP3 OH298555 9.657 7.389 2.017 -0.1585 -0.5307 -0.1044 13994TIP3 H198556 9.710 7.440 1.955 -0.0714 -0.4192 0.0615 13994TIP3 H298557 9.607 7.329 1.962 -0.2604 -0.2663 -0.3021 13995TIP3 OH298558 3.794 7.764 10.751 0.1636 -0.0419 -0.7073 13995TIP3 H198559 3.794 7.856 10.778 -1.0438 -0.8696 2.5925 13995TIP3 H298560 3.878 7.730 10.780 -0.0858 -0.3524 -0.3397 13996TIP3 OH298561 4.574 4.162 10.239 0.3658 0.0656 0.5257 13996TIP3 H198562 4.540 4.166 10.328 0.5177 0.4193 0.5718 13996TIP3 H298563 4.647 4.225 10.238 1.8502 -1.5730 0.7788 13997TIP3 OH298564 4.068 5.762 9.409 -0.4339 -0.0796 -0.5226 13997TIP3 H198565 4.079 5.729 9.320 0.6716 0.1764 -0.4959 13997TIP3 H298566 4.106 5.694 9.465 -1.9003 -0.6437 -0.1650 13998TIP3 OH298567 1.386 5.933 10.637 1.0418 -0.2682 -0.9121 13998TIP3 H198568 1.442 5.990 10.585 -0.9923 1.6195 -1.1708 13998TIP3 H298569 1.307 5.922 10.585 -0.9115 1.3247 1.4673 13999TIP3 OH298570 5.589 6.387 10.130 0.4483 -0.3023 -0.1652 13999TIP3 H198571 5.507 6.397 10.082 -0.8182 0.1713 1.9731 13999TIP3 H298572 5.631 6.473 10.126 -0.3324 0.1306 0.7224 14000TIP3 OH298573 7.888 9.379 11.058 0.5311 0.5230 -0.3702 14000TIP3 H198574 7.949 9.337 11.118 -0.4163 -0.8257 -0.3110 14000TIP3 H298575 7.890 9.324 10.980 0.9777 1.6806 -1.1966 14001TIP3 OH298576 3.368 0.923 1.020 -0.4562 -0.0521 -0.2593 14001TIP3 H198577 3.443 0.968 1.059 0.8783 -0.7833 -1.8838 14001TIP3 H298578 3.305 0.993 1.004 -0.0470 0.6231 0.8867 14002TIP3 OH298579 8.514 10.432 10.354 0.5837 -0.4147 0.0537 14002TIP3 H198580 8.530 10.356 10.410 -0.1475 0.1106 0.9923 14002TIP3 H298581 8.428 10.463 10.380 1.2822 1.3299 0.3734 14003TIP3 OH298582 10.626 8.129 10.580 -0.4676 -0.1202 0.1723 14003TIP3 H198583 10.646 8.175 10.499 -1.0663 -2.0885 -1.1577 14003TIP3 H298584 10.689 8.057 10.585 0.3848 0.6817 2.1398 14004TIP3 OH298585 4.245 2.866 4.034 -0.2173 0.2209 -0.1782 14004TIP3 H198586 4.321 2.820 4.070 -0.2298 -0.7899 -1.4059 14004TIP3 H298587 4.255 2.860 3.939 -0.3054 2.6442 -0.4060 14005TIP3 OH298588 10.555 10.608 10.674 -0.1279 0.5916 0.1162 14005TIP3 H198589 10.538 10.656 10.593 0.4216 -0.8063 -0.8709 14005TIP3 H298590 10.650 10.605 10.681 -0.1683 0.6962 0.8191 14006TIP3 OH298591 1.318 0.172 9.831 -0.4799 -0.1907 0.1645 14006TIP3 H198592 1.242 0.140 9.783 -1.7066 2.1177 0.4695 14006TIP3 H298593 1.316 0.123 9.914 0.2681 -2.4226 -1.0379 14007TIP3 OH298594 2.401 4.753 11.122 -0.2480 0.2958 -0.2807 14007TIP3 H198595 2.473 4.690 11.131 -1.4167 -1.5484 -2.8380 14007TIP3 H298596 2.444 4.836 11.101 1.1840 -0.8893 -2.3351 14008TIP3 OH298597 11.194 1.937 11.610 -0.0922 0.5434 -0.6096 14008TIP3 H198598 11.179 1.846 11.634 -0.6144 1.0524 1.0980 14008TIP3 H298599 11.258 1.932 11.538 -0.1041 -1.1472 -0.5526 14009TIP3 OH298600 1.744 9.781 10.019 -0.0767 0.3115 -0.2038 14009TIP3 H198601 1.652 9.765 9.998 0.1429 -1.1217 -0.1466 14009TIP3 H298602 1.792 9.725 9.958 0.7426 0.5488 0.2172 14010TIP3 OH298603 1.861 8.072 9.453 -0.0876 -0.6289 0.0129 14010TIP3 H198604 1.921 8.032 9.516 -1.4985 -1.3967 0.9435 14010TIP3 H298605 1.906 8.152 9.424 0.3333 0.1609 2.5791 14011TIP3 OH298606 1.049 6.207 9.058 0.3116 -0.6406 -0.0586 14011TIP3 H198607 0.981 6.181 9.120 -0.0027 0.5168 0.1146 14011TIP3 H298608 1.090 6.125 9.030 1.0048 -1.1706 2.2776 14012TIP3 OH298609 3.326 6.808 9.199 0.3341 0.3229 1.0214 14012TIP3 H198610 3.378 6.738 9.159 -0.3630 0.4285 -0.1133 14012TIP3 H298611 3.248 6.763 9.232 0.5612 0.3549 1.6193 14013TIP3 OH298612 5.606 2.453 3.474 -0.1187 -0.7081 -0.3552 14013TIP3 H198613 5.700 2.447 3.489 0.0846 -1.2556 -1.7290 14013TIP3 H298614 5.596 2.525 3.412 -0.7428 0.1764 0.7339 14014TIP3 OH298615 1.926 4.258 10.503 -0.3571 0.2502 0.6137 14014TIP3 H198616 1.879 4.187 10.459 1.0795 -0.7708 0.6569 14014TIP3 H298617 1.992 4.285 10.439 0.8405 -0.3005 1.5677 14015TIP3 OH298618 6.080 1.834 9.269 -0.9254 0.4036 0.5146 14015TIP3 H198619 6.048 1.878 9.191 -1.1458 -2.9975 -1.5148 14015TIP3 H298620 6.175 1.835 9.260 -0.9389 0.2963 0.3630 14016TIP3 OH298621 1.317 4.814 13.422 0.6131 0.4499 0.9154 14016TIP3 H198622 1.317 4.843 13.514 2.4058 -0.3462 1.2067 14016TIP3 H298623 1.404 4.839 13.390 -0.8999 3.2666 -1.4699 14017TIP3 OH298624 11.553 8.623 12.749 0.1234 0.4231 -0.8677 14017TIP3 H198625 11.466 8.661 12.756 -0.9744 -2.1173 0.2711 14017TIP3 H298626 11.575 8.596 12.838 1.8512 0.5112 -1.2388 14018TIP3 OH298627 11.436 10.647 12.551 0.0325 0.1415 -0.4110 14018TIP3 H198628 11.426 10.732 12.594 1.0734 -0.1476 0.4167 14018TIP3 H298629 11.426 10.667 12.457 -2.5470 0.7263 -0.1042 14019TIP3 OH298630 8.834 3.033 12.053 0.4685 0.0574 -0.2022 14019TIP3 H198631 8.769 3.064 12.117 0.6562 0.3665 -0.1632 14019TIP3 H298632 8.903 2.993 12.106 1.1299 1.2424 -0.1520 14020TIP3 OH298633 5.090 11.309 1.362 -0.1288 0.0295 -0.1374 14020TIP3 H198634 5.051 11.259 1.291 0.1308 -2.7107 1.5361 14020TIP3 H298635 5.016 11.332 1.418 0.0640 -0.9256 0.5214 14021TIP3 OH298636 2.976 2.670 12.313 0.4972 0.1823 0.0020 14021TIP3 H198637 3.008 2.584 12.340 3.3609 1.7675 2.3466 14021TIP3 H298638 3.015 2.684 12.227 -0.0889 -0.8479 -0.4544 14022TIP3 OH298639 3.580 0.723 12.299 -0.3538 -0.1635 -0.0929 14022TIP3 H198640 3.670 0.695 12.316 -0.5833 -0.0261 1.5456 14022TIP3 H298641 3.589 0.811 12.262 0.1710 0.5483 1.6390 14023TIP3 OH298642 8.064 10.422 8.919 -0.0665 -0.0875 0.8442 14023TIP3 H198643 8.124 10.466 8.858 -2.2060 3.0193 0.7819 14023TIP3 H298644 8.046 10.338 8.877 -0.5231 1.4076 -2.3372 14024TIP3 OH298645 4.387 11.570 0.847 0.3201 -0.0447 0.0412 14024TIP3 H198646 4.480 11.556 0.867 0.4808 -0.5557 -0.9513 14024TIP3 H298647 4.386 11.590 0.753 -0.4070 1.8694 0.4018 14025TIP3 OH298648 8.222 11.466 3.462 0.1460 0.1724 0.2109 14025TIP3 H198649 8.316 11.447 3.472 0.1113 0.0136 0.2379 14025TIP3 H298650 8.208 11.466 3.368 0.1942 0.3011 0.2036 14026TIP3 OH298651 4.862 9.117 3.553 -0.0882 -0.1422 0.0587 14026TIP3 H198652 4.947 9.083 3.578 -0.2492 0.9147 2.2839 14026TIP3 H298653 4.882 9.189 3.492 0.7051 0.6953 1.2638 14027TIP3 OH298654 6.719 7.657 9.201 -0.7445 -0.3321 -0.1123 14027TIP3 H198655 6.783 7.596 9.167 -0.5010 -1.0830 1.5949 14027TIP3 H298656 6.675 7.609 9.272 -3.6061 -0.0681 -1.5572 14028TIP3 OH298657 0.653 9.021 10.666 0.5416 -0.1084 0.0714 14028TIP3 H198658 0.687 9.039 10.578 1.2266 -1.8254 -0.0476 14028TIP3 H298659 0.719 9.058 10.724 0.6435 0.0371 -0.1314 14029TIP3 OH298660 6.821 10.633 0.187 -0.5243 0.6455 0.0811 14029TIP3 H198661 6.856 10.684 0.260 0.6723 -1.6749 1.2238 14029TIP3 H298662 6.897 10.616 0.131 -1.3713 2.1407 -1.6452 14030TIP3 OH298663 5.653 7.308 12.192 0.1616 -0.5353 -0.0584 14030TIP3 H198664 5.570 7.304 12.146 0.2698 -1.3673 -0.2103 14030TIP3 H298665 5.629 7.304 12.285 -0.0310 0.6365 -0.0516 14031TIP3 OH298666 4.524 5.585 10.705 0.3498 0.1433 0.5429 14031TIP3 H198667 4.618 5.593 10.721 0.4701 -0.6591 0.2503 14031TIP3 H298668 4.509 5.637 10.626 0.3908 0.9780 1.0665 14032TIP3 OH298669 6.577 0.910 13.543 -0.0324 -0.4809 -0.3947 14032TIP3 H198670 6.510 0.978 13.535 2.1657 1.6516 -2.3998 14032TIP3 H298671 6.562 0.853 13.469 0.3933 0.0526 -0.9003 14033TIP3 OH298672 10.136 6.452 10.602 -0.2143 -0.0392 0.0407 14033TIP3 H198673 10.150 6.380 10.541 -0.7229 0.6251 -0.8860 14033TIP3 H298674 10.049 6.486 10.579 -0.8595 -0.3949 1.7879 14034TIP3 OH298675 1.381 7.143 0.904 0.3672 -0.1913 0.1418 14034TIP3 H198676 1.452 7.096 0.947 -0.1655 -0.0657 1.1977 14034TIP3 H298677 1.368 7.222 0.958 2.7175 2.4435 -2.7678 14035TIP3 OH298678 6.237 8.473 8.754 0.1146 -0.2929 -0.5133 14035TIP3 H198679 6.208 8.562 8.734 -1.7461 -1.3317 -2.9367 14035TIP3 H298680 6.173 8.416 8.709 1.2618 -2.8572 0.8905 14036TIP3 OH298681 0.219 5.141 2.562 0.1232 0.3350 -0.7885 14036TIP3 H198682 0.260 5.066 2.604 -0.4089 0.1637 -0.5656 14036TIP3 H298683 0.250 5.138 2.471 2.6562 1.6841 -0.0731 14037TIP3 OH298684 4.181 8.020 12.924 -0.2184 -0.4322 0.4449 14037TIP3 H198685 4.162 8.090 12.862 0.8917 -0.3739 0.1608 14037TIP3 H298686 4.201 7.944 12.870 -0.3178 -0.6751 0.7437 14038TIP3 OH298687 1.956 4.739 8.975 0.1029 0.5015 -0.1808 14038TIP3 H198688 1.897 4.707 8.906 0.7321 -1.3483 0.0749 14038TIP3 H298689 2.032 4.681 8.970 0.9729 1.4986 0.8930 14039TIP3 OH298690 9.276 2.985 9.823 0.0407 0.5151 0.0981 14039TIP3 H198691 9.346 3.049 9.811 0.0121 0.4685 -0.3407 14039TIP3 H298692 9.210 3.030 9.876 -0.4775 1.2331 -1.1141 14040TIP3 OH298693 11.280 5.140 12.291 0.0091 -0.0056 -0.1084 14040TIP3 H198694 11.346 5.187 12.343 0.5656 1.3237 -1.9076 14040TIP3 H298695 11.211 5.204 12.276 -0.9748 -0.9111 0.4213 14041TIP3 OH298696 11.334 5.626 2.008 -0.4482 0.0169 0.4105 14041TIP3 H198697 11.336 5.554 2.071 0.6279 -0.2584 0.0909 14041TIP3 H298698 11.327 5.705 2.062 -2.3288 -0.3269 0.7358 14042TIP3 OH298699 0.234 1.114 13.342 0.2627 -0.7053 -0.3470 14042TIP3 H198700 0.308 1.137 13.286 -0.8828 -0.1399 -1.6967 14042TIP3 H298701 0.180 1.193 13.343 0.2030 -0.7302 1.5271 14043TIP3 OH298702 2.207 10.542 11.720 0.4111 -0.2270 0.4796 14043TIP3 H198703 2.228 10.489 11.797 -0.3426 -0.5414 0.4696 14043TIP3 H298704 2.115 10.523 11.701 0.8796 -1.0045 -1.1706 14044TIP3 OH298705 11.156 5.407 1.978 -0.3184 -0.0928 0.0115 14044TIP3 H198706 11.228 5.348 1.954 -1.0274 -0.9497 -0.0854 14044TIP3 H298707 11.102 5.412 1.899 0.1381 1.3318 -0.2350 14045TIP3 OH298708 7.004 2.959 10.097 -0.2032 -0.2447 -0.0565 14045TIP3 H198709 7.061 3.027 10.062 1.4197 -1.3217 0.3300 14045TIP3 H298710 6.960 2.922 10.021 0.2714 0.0608 -0.4857 14046TIP3 OH298711 7.307 11.348 9.827 0.2198 -0.5640 0.2020 14046TIP3 H198712 7.297 11.259 9.793 -1.2076 -0.2378 -0.3296 14046TIP3 H298713 7.258 11.402 9.765 2.3330 0.8150 -0.3366 14047TIP3 OH298714 0.625 10.884 12.343 0.2716 0.0835 -0.2686 14047TIP3 H198715 0.720 10.878 12.359 0.2475 -0.4303 -0.2914 14047TIP3 H298716 0.616 10.950 12.275 0.7258 -0.7869 -1.1959 14048TIP3 OH298717 4.650 3.475 1.629 0.1523 0.0030 -0.2757 14048TIP3 H198718 4.644 3.531 1.707 -0.8511 1.1073 -1.1100 14048TIP3 H298719 4.566 3.486 1.585 1.2566 0.6439 -2.3399 14049TIP3 OH298720 3.261 8.996 12.506 0.3061 0.0621 -0.0363 14049TIP3 H198721 3.167 9.007 12.493 0.4331 0.9815 -0.1979 14049TIP3 H298722 3.283 8.917 12.456 -0.7879 -1.6144 1.9645 14050TIP3 OH298723 3.317 0.052 3.924 -0.1247 0.5036 -0.1795 14050TIP3 H198724 3.344 -0.010 3.856 -1.2212 1.0485 -1.1346 14050TIP3 H298725 3.326 0.138 3.883 -0.4240 0.8651 0.5037 14051TIP3 OH298726 0.690 2.711 0.599 -0.4154 -0.4381 0.5532 14051TIP3 H198727 0.724 2.677 0.682 -0.9914 -0.5629 0.7444 14051TIP3 H298728 0.674 2.633 0.546 0.9784 -0.3170 -0.1042 14052TIP3 OH298729 6.343 5.359 11.250 -0.2693 -0.5067 -0.3076 14052TIP3 H198730 6.412 5.340 11.314 -0.7589 0.7695 0.6399 14052TIP3 H298731 6.298 5.436 11.285 -0.5997 0.1939 -2.1705 14053TIP3 OH298732 11.152 3.831 12.320 -0.2589 0.5150 -0.4924 14053TIP3 H198733 11.174 3.750 12.367 0.9072 0.2673 -1.3963 14053TIP3 H298734 11.145 3.898 12.388 -1.1667 -0.3186 0.2644 14054TIP3 OH298735 6.198 11.467 0.103 -0.0183 0.1735 0.4871 14054TIP3 H198736 6.238 11.381 0.117 -2.3236 -1.0250 0.1452 14054TIP3 H298737 6.175 11.468 0.011 -2.0368 0.2077 0.9581 14055TIP3 OH298738 8.394 9.760 0.255 -0.0208 0.0711 0.5590 14055TIP3 H198739 8.459 9.812 0.303 0.8428 -1.1810 0.7725 14055TIP3 H298740 8.429 9.671 0.254 -2.7504 -1.1519 2.6002 14056TIP3 OH298741 3.275 9.086 11.230 -0.4774 -0.5167 0.1778 14056TIP3 H198742 3.210 9.069 11.298 0.4465 1.0776 1.5296 14056TIP3 H298743 3.351 9.035 11.257 -0.6494 -1.2529 -0.6438 14057TIP3 OH298744 7.978 9.601 0.104 0.0090 0.3118 0.1173 14057TIP3 H198745 8.041 9.600 0.032 0.2106 -2.2369 0.2289 14057TIP3 H298746 8.032 9.606 0.183 -0.2211 3.3380 0.1725 14058TIP3 OH298747 8.164 10.115 11.365 0.6464 0.7895 -0.0909 14058TIP3 H198748 8.246 10.065 11.363 1.5984 2.3373 -0.9519 14058TIP3 H298749 8.179 10.183 11.431 -0.6142 0.0431 1.0207 14059TIP3 OH298750 8.616 2.854 3.316 0.1515 -0.1501 -0.4754 14059TIP3 H198751 8.640 2.855 3.409 0.6069 -1.3953 -0.5605 14059TIP3 H298752 8.593 2.763 3.298 -2.0571 0.4758 -1.0755 14060TIP3 OH298753 4.301 9.532 0.024 0.3741 -0.0867 0.0554 14060TIP3 H198754 4.376 9.590 0.038 -0.0320 0.5758 -0.4502 14060TIP3 H298755 4.292 9.485 0.107 0.9035 0.3483 0.3703 14061TIP3 OH298756 11.232 6.481 2.227 -0.1956 0.3333 0.0988 14061TIP3 H198757 11.139 6.465 2.243 -0.0720 -0.5271 0.0208 14061TIP3 H298758 11.261 6.404 2.177 0.3687 0.9899 -0.5980 14062TIP3 OH298759 8.077 3.383 9.453 0.0808 -0.1733 0.1342 14062TIP3 H198760 8.161 3.338 9.446 0.7582 0.7521 1.7930 14062TIP3 H298761 8.021 3.323 9.503 0.1259 -0.3025 0.0307 14063TIP3 OH298762 6.774 11.163 3.043 -0.9602 0.5796 -0.5074 14063TIP3 H198763 6.811 11.251 3.034 0.4670 -0.0280 -0.8201 14063TIP3 H298764 6.784 11.143 3.136 -0.0728 0.2447 -0.6695 14064TIP3 OH298765 11.123 10.886 9.228 0.1316 0.7360 -0.0239 14064TIP3 H198766 11.051 10.928 9.275 0.0776 0.9854 -0.3277 14064TIP3 H298767 11.139 10.942 9.153 0.1312 0.2712 -0.3757 14065TIP3 OH298768 2.487 9.598 10.521 -0.0723 0.0886 0.1429 14065TIP3 H198769 2.537 9.631 10.596 -0.1740 -0.6272 0.5344 14065TIP3 H298770 2.450 9.515 10.552 1.0977 -0.9677 -1.1961 14066TIP3 OH298771 7.991 8.514 5.062 -0.1119 -0.0629 -0.1166 14066TIP3 H198772 7.910 8.565 5.051 0.8086 0.9919 -3.0529 14066TIP3 H298773 8.057 8.579 5.088 0.1360 -0.6154 0.6510 14067TIP3 OH298774 4.441 5.348 3.871 -0.1956 -0.7924 0.0138 14067TIP3 H198775 4.467 5.333 3.962 0.7114 0.0394 -0.0960 14067TIP3 H298776 4.354 5.308 3.864 0.0713 -1.5936 1.0176 14068TIP3 OH298777 5.932 8.135 2.684 0.2678 0.0039 0.0131 14068TIP3 H198778 5.850 8.167 2.721 -1.2252 -0.2643 -2.7357 14068TIP3 H298779 5.945 8.189 2.606 1.9427 -0.8974 -0.3742 14069TIP3 OH298780 4.667 5.216 2.588 -0.0844 -0.3636 -0.1481 14069TIP3 H198781 4.673 5.153 2.660 -0.1257 1.5244 1.5921 14069TIP3 H298782 4.576 5.244 2.588 0.2989 0.9832 0.3117 14070TIP3 OH298783 1.086 2.490 0.151 0.0450 0.1673 -0.4383 14070TIP3 H198784 1.036 2.553 0.203 -0.0780 -1.5443 1.6754 14070TIP3 H298785 1.164 2.538 0.124 0.2396 1.1163 1.5954 14071TIP3 OH298786 1.889 6.087 8.958 0.6586 0.2664 -0.2999 14071TIP3 H198787 1.877 6.138 9.038 2.1374 -0.5194 0.4775 14071TIP3 H298788 1.896 6.153 8.889 -2.3194 0.9187 -0.1147 14072TIP3 OH298789 6.825 8.334 1.243 0.0966 -0.3263 -0.2250 14072TIP3 H198790 6.873 8.388 1.306 -2.5758 0.6465 1.1758 14072TIP3 H298791 6.860 8.246 1.255 2.1759 0.4740 -0.0560 14073TIP3 OH298792 5.068 0.900 13.092 -0.3708 -0.1442 -0.5394 14073TIP3 H198793 5.164 0.903 13.083 -0.3189 2.1814 0.1193 14073TIP3 H298794 5.041 0.833 13.030 1.6152 -0.2315 -1.4061 14074TIP3 OH298795 2.996 5.875 0.666 -0.6028 0.0664 -0.3034 14074TIP3 H198796 2.916 5.914 0.701 0.0847 1.0478 0.2146 14074TIP3 H298797 3.066 5.930 0.699 0.1930 0.1498 -2.0133 14075TIP3 OH298798 3.321 5.862 0.369 0.4033 0.4715 0.0921 14075TIP3 H198799 3.376 5.784 0.370 -0.9732 -0.5456 -0.1036 14075TIP3 H298800 3.376 5.930 0.330 1.9945 -0.1002 1.2374 14076TIP3 OH298801 6.884 10.599 9.913 0.1860 0.8324 -0.3759 14076TIP3 H198802 6.964 10.624 9.960 1.9167 0.0361 -2.6754 14076TIP3 H298803 6.866 10.510 9.943 1.2196 0.3593 -1.1253 14077TIP3 OH298804 7.370 0.714 9.959 -0.0961 0.2051 -0.2484 14077TIP3 H198805 7.304 0.728 10.027 0.9376 -2.4058 1.4567 14077TIP3 H298806 7.333 0.645 9.903 -0.0221 0.8334 -1.1022 14078TIP3 OH298807 7.501 2.005 10.397 0.1376 0.2957 -0.2235 14078TIP3 H198808 7.575 2.052 10.436 1.4665 -1.6820 -0.1994 14078TIP3 H298809 7.514 2.012 10.303 -0.6545 1.4090 -0.2702 14079TIP3 OH298810 3.209 9.578 0.369 0.3038 0.0969 -0.7261 14079TIP3 H198811 3.260 9.643 0.417 0.1934 0.1361 -0.6615 14079TIP3 H298812 3.183 9.622 0.288 0.0896 0.1892 -0.6088 14080TIP3 OH298813 7.642 10.611 9.300 -0.0775 -0.3016 0.8528 14080TIP3 H198814 7.611 10.544 9.361 0.8439 -0.4509 1.1723 14080TIP3 H298815 7.565 10.632 9.246 -0.3185 -1.7925 0.5833 14081TIP3 OH298816 9.276 7.448 2.347 -0.2919 -0.4726 0.1667 14081TIP3 H198817 9.193 7.403 2.338 -0.4053 -0.0897 -0.8841 14081TIP3 H298818 9.306 7.462 2.257 1.6934 -2.0148 0.5194 14082TIP3 OH298819 9.653 11.387 9.621 0.2919 0.3414 -0.2826 14082TIP3 H198820 9.650 11.323 9.551 -0.5399 -2.2850 1.9606 14082TIP3 H298821 9.564 11.388 9.657 0.9157 0.7602 1.3787 14083TIP3 OH298822 10.773 6.248 10.000 -0.2420 -0.8354 -0.0089 14083TIP3 H198823 10.807 6.325 9.954 0.5291 -1.4141 -0.4142 14083TIP3 H298824 10.746 6.188 9.931 -1.0658 -0.8560 0.3093 14084TIP3 OH298825 0.180 8.951 11.245 0.2214 -0.5888 0.2689 14084TIP3 H198826 0.152 8.860 11.248 1.5615 -1.0542 -0.3224 14084TIP3 H298827 0.275 8.947 11.253 0.3437 0.7202 -0.2725 14085TIP3 OH298828 1.302 6.445 0.755 0.2939 -0.7389 -0.4710 14085TIP3 H198829 1.293 6.540 0.745 -0.1328 -0.9809 -3.1117 14085TIP3 H298830 1.235 6.422 0.820 1.0859 0.8493 0.9868 14086TIP3 OH298831 11.596 10.996 9.359 0.1089 0.3821 0.3837 14086TIP3 H198832 11.615 11.008 9.452 1.1568 1.5197 0.0500 14086TIP3 H298833 11.533 10.924 9.356 0.2136 0.2008 1.9517 14087TIP3 OH298834 1.704 6.865 3.275 0.3466 -0.3537 -0.3212 14087TIP3 H198835 1.670 6.881 3.187 -1.2337 0.9556 0.4779 14087TIP3 H298836 1.732 6.773 3.272 1.2049 -0.0867 -2.4313 14088TIP3 OH298837 2.477 4.712 3.390 0.1752 -0.1659 0.3415 14088TIP3 H198838 2.489 4.680 3.480 -0.2855 0.2269 0.5462 14088TIP3 H298839 2.469 4.632 3.337 0.8989 -0.4071 0.5818 14089TIP3 OH298840 10.507 8.189 1.347 0.0798 0.0361 0.1874 14089TIP3 H198841 10.588 8.149 1.377 1.0789 1.3787 -0.6232 14089TIP3 H298842 10.535 8.261 1.291 -1.6250 1.6453 1.2779 14090TIP3 OH298843 4.907 5.004 0.924 -0.3175 0.0047 -0.0795 14090TIP3 H198844 4.953 4.925 0.950 -1.9193 0.0619 3.4475 14090TIP3 H298845 4.815 4.978 0.916 -1.0188 1.5711 2.0045 14091TIP3 OH298846 2.633 1.727 11.043 0.2521 -0.1747 -0.1480 14091TIP3 H198847 2.699 1.770 10.989 1.1757 -0.8837 0.3758 14091TIP3 H298848 2.557 1.784 11.038 -0.3972 -1.1272 -3.7381 14092TIP3 OH298849 9.677 10.352 2.744 0.4044 -0.0470 -0.0423 14092TIP3 H198850 9.674 10.448 2.741 -0.9160 -0.0622 -0.0696 14092TIP3 H298851 9.672 10.325 2.652 -1.8216 -0.1324 0.0421 14093TIP3 OH298852 6.632 9.659 2.861 0.2818 -0.5377 0.0105 14093TIP3 H198853 6.602 9.612 2.783 1.1438 -1.2556 0.0956 14093TIP3 H298854 6.728 9.654 2.856 0.3578 0.1807 0.6490 14094TIP3 OH298855 1.559 2.821 1.951 -0.0529 -0.3121 0.0660 14094TIP3 H198856 1.579 2.753 1.886 2.2133 0.5680 -0.2570 14094TIP3 H298857 1.473 2.856 1.924 -0.2923 -1.6397 -0.9671 14095TIP3 OH298858 10.763 0.657 10.923 0.2735 -0.2247 -0.4670 14095TIP3 H198859 10.693 0.660 10.989 1.0947 -2.3261 0.5934 14095TIP3 H298860 10.722 0.691 10.844 -0.7965 2.2800 1.0262 14096TIP3 OH298861 1.845 6.681 0.774 0.2833 0.1880 -0.1549 14096TIP3 H198862 1.775 6.623 0.743 -1.0524 2.1912 -1.1787 14096TIP3 H298863 1.919 6.662 0.716 0.7976 -2.1933 1.1486 14097TIP3 OH298864 1.919 6.443 8.925 -0.4464 -0.4847 0.5678 14097TIP3 H198865 1.909 6.374 8.860 -0.0634 1.8080 -2.1464 14097TIP3 H298866 1.832 6.481 8.934 -0.2822 -0.0687 0.4727 14098TIP3 OH298867 9.406 11.520 0.139 -0.0319 -0.3523 -0.0519 14098TIP3 H198868 9.484 11.576 0.136 -0.5481 0.4779 1.0265 14098TIP3 H298869 9.439 11.432 0.119 0.8710 0.2530 -1.3676 14099TIP3 OH298870 3.212 1.012 2.297 0.1535 0.6688 -0.0987 14099TIP3 H198871 3.130 0.967 2.276 -0.0326 1.0358 -0.1652 14099TIP3 H298872 3.196 1.103 2.271 0.6817 0.6833 -0.3840 14100TIP3 OH298873 2.234 1.367 8.635 0.6494 -0.0079 0.5412 14100TIP3 H198874 2.270 1.433 8.575 -1.1941 -0.8054 -1.5830 14100TIP3 H298875 2.311 1.327 8.676 1.9303 1.3814 -0.4162 14101TIP3 OH298876 11.280 0.216 9.624 0.2563 0.8140 0.3334 14101TIP3 H198877 11.200 0.227 9.675 0.1034 0.2431 0.2151 14101TIP3 H298878 11.350 0.229 9.688 0.0719 -1.0306 0.9761 14102TIP3 OH298879 8.047 9.198 8.967 0.1661 -0.4255 0.0631 14102TIP3 H198880 8.081 9.253 8.897 -1.3262 -0.1233 -0.4820 14102TIP3 H298881 8.053 9.109 8.933 -0.2470 -0.3067 -0.3400 14103TIP3 OH298882 2.990 2.058 10.514 -0.1677 -0.4793 -0.5638 14103TIP3 H198883 3.051 2.045 10.442 -0.0335 0.9411 -0.7187 14103TIP3 H298884 2.908 2.017 10.484 0.1555 -0.7168 -1.1208 14104TIP3 OH298885 6.326 10.175 12.060 0.6495 -0.3501 -0.4899 14104TIP3 H198886 6.320 10.132 12.145 -0.7323 0.7581 0.0188 14104TIP3 H298887 6.245 10.152 12.016 1.3311 -0.8580 -1.5030 14105TIP3 OH298888 6.579 9.308 1.848 0.0264 -0.3225 0.5176 14105TIP3 H198889 6.495 9.355 1.848 0.0091 -0.3533 0.4605 14105TIP3 H298890 6.583 9.267 1.762 0.4205 0.2391 0.2606 14106TIP3 OH298891 4.836 4.100 9.908 -0.6909 -0.4504 0.6899 14106TIP3 H198892 4.922 4.063 9.891 -1.1501 -1.4456 0.4789 14106TIP3 H298893 4.777 4.053 9.849 -1.2364 0.9160 0.1100 14107TIP3 OH298894 9.885 6.796 13.367 0.5963 -0.2468 -0.5516 14107TIP3 H198895 9.818 6.773 13.302 -0.1510 -1.0212 0.4595 14107TIP3 H298896 9.950 6.725 13.359 1.2513 0.4205 -1.4210 14108TIP3 OH298897 5.159 5.162 10.467 -0.2311 0.6433 0.7925 14108TIP3 H198898 5.095 5.216 10.421 -1.0081 -0.3358 0.7075 14108TIP3 H298899 5.242 5.181 10.423 -0.4952 1.7411 0.7473 14109TIP3 OH298900 9.221 3.975 11.025 0.1214 0.2642 0.3730 14109TIP3 H198901 9.245 4.066 11.045 2.7109 -0.1053 -0.7171 14109TIP3 H298902 9.217 3.973 10.929 -1.7137 -0.3987 0.4265 14110TIP3 OH298903 2.873 0.435 11.234 0.6642 -0.2167 0.4355 14110TIP3 H198904 2.930 0.506 11.264 0.9090 -0.4242 0.4631 14110TIP3 H298905 2.881 0.437 11.139 0.7150 -0.2440 0.4389 14111TIP3 OH298906 5.301 4.330 11.006 -0.1376 0.4590 -0.0198 14111TIP3 H198907 5.221 4.376 11.032 0.0741 1.0150 -0.3343 14111TIP3 H298908 5.276 4.237 11.006 -0.8719 0.6496 -0.4245 14112TIP3 OH298909 9.560 7.804 4.562 0.0273 0.1405 -0.0033 14112TIP3 H198910 9.476 7.849 4.550 1.0254 1.7284 -1.6207 14112TIP3 H298911 9.577 7.810 4.656 -1.4202 0.2146 0.2883 14113TIP3 OH298912 7.302 6.724 1.568 -0.1129 -0.2419 -0.7284 14113TIP3 H198913 7.231 6.766 1.617 -0.5968 -2.6696 0.8599 14113TIP3 H298914 7.262 6.698 1.485 -0.5100 0.1311 -0.6607 14114TIP3 OH298915 5.455 3.531 12.248 0.2124 0.2861 -0.0992 14114TIP3 H198916 5.504 3.611 12.231 -0.5034 0.7680 0.0570 14114TIP3 H298917 5.456 3.483 12.165 1.8657 -0.2457 0.1817 14115TIP3 OH298918 4.494 0.047 13.168 0.3417 -0.2874 0.8481 14115TIP3 H198919 4.514 0.112 13.100 0.2537 -1.1051 0.0266 14115TIP3 H298920 4.476 0.100 13.246 1.6426 0.6276 0.5730 14116TIP3 OH298921 7.360 7.026 13.560 0.5727 0.2063 -0.6568 14116TIP3 H198922 7.318 7.109 13.585 0.3031 0.2162 -1.1136 14116TIP3 H298923 7.355 7.026 13.464 1.3735 0.0732 -0.7049 14117TIP3 OH298924 10.640 0.039 13.153 -0.3665 0.1221 0.2182 14117TIP3 H198925 10.635 -0.031 13.219 -1.5929 0.8756 0.9535 14117TIP3 H298926 10.592 0.006 13.078 0.0541 -0.2787 0.1189 14118TIP3 OH298927 6.423 8.294 8.877 0.1971 0.3896 -0.2835 14118TIP3 H198928 6.367 8.285 8.955 1.6218 -0.5969 0.6768 14118TIP3 H298929 6.377 8.357 8.822 -1.5302 0.1026 0.7429 14119TIP3 OH298930 2.006 10.766 9.320 0.0851 -0.3113 -0.1568 14119TIP3 H198931 2.067 10.766 9.246 -0.3019 2.8640 -0.6254 14119TIP3 H298932 1.921 10.746 9.280 -0.2242 1.9690 -0.8068 14120TIP3 OH298933 0.806 6.757 4.228 0.3221 -0.3523 0.4368 14120TIP3 H198934 0.736 6.739 4.291 1.7461 -0.6461 1.9946 14120TIP3 H298935 0.828 6.671 4.192 -0.1451 -0.2489 -0.1145 14121TIP3 OH298936 4.741 11.613 1.232 0.0519 0.5413 0.2785 14121TIP3 H198937 4.770 11.655 1.152 -2.7020 -0.4017 -1.3220 14121TIP3 H298938 4.646 11.609 1.225 -0.0712 -3.2455 1.6415 14122TIP3 OH298939 5.192 8.813 2.080 0.3061 -0.0442 -0.2810 14122TIP3 H198940 5.218 8.867 2.155 0.5836 -0.4497 -0.0791 14122TIP3 H298941 5.108 8.774 2.106 0.4200 -0.2138 -0.1602 14123TIP3 OH298942 2.201 0.452 10.034 0.1742 -0.7742 -0.2516 14123TIP3 H198943 2.259 0.378 10.055 -1.8376 -2.0678 1.1682 14123TIP3 H298944 2.159 0.428 9.952 -0.5371 -1.2995 0.2485 14124TIP3 OH298945 11.479 9.136 9.294 -0.2269 0.0045 0.0518 14124TIP3 H198946 11.394 9.101 9.265 -0.0692 2.5063 -4.5155 14124TIP3 H298947 11.542 9.103 9.230 0.7618 4.0101 -1.3573 14125TIP3 OH298948 0.643 8.997 4.432 0.2688 -0.6200 0.9145 14125TIP3 H198949 0.589 9.075 4.419 0.9885 -0.0851 1.0714 14125TIP3 H298950 0.597 8.946 4.498 -0.7179 -0.8148 0.1137 14126TIP3 OH298951 3.155 9.876 0.631 0.5610 0.1962 -0.6229 14126TIP3 H198952 3.221 9.825 0.584 -0.4708 -1.0788 -0.7276 14126TIP3 H298953 3.093 9.902 0.563 0.1298 0.0571 -0.2815 14127TIP3 OH298954 0.885 5.684 8.951 -0.1483 0.2289 0.2367 14127TIP3 H198955 0.932 5.606 8.921 0.7412 0.8497 -0.0282 14127TIP3 H298956 0.850 5.660 9.037 0.3217 -0.3745 0.2653 14128TIP3 OH298957 4.380 0.548 8.483 0.2686 0.0245 -0.1962 14128TIP3 H198958 4.308 0.520 8.427 0.2312 0.1344 -0.2030 14128TIP3 H298959 4.423 0.466 8.510 -0.1286 -0.0642 0.1712 14129TIP3 OH298960 10.886 6.353 11.891 0.2145 0.3195 -0.1065 14129TIP3 H198961 10.950 6.423 11.905 -0.9322 1.0641 1.7479 14129TIP3 H298962 10.806 6.399 11.864 -0.6901 -0.1953 1.5741 14130TIP3 OH298963 4.170 6.221 2.477 0.2448 -0.7581 -0.0000 14130TIP3 H198964 4.203 6.215 2.566 1.2823 0.0410 -0.3080 14130TIP3 H298965 4.241 6.263 2.428 -0.2484 -1.3153 -1.2305 14131TIP3 OH298966 9.323 5.524 0.074 -0.2389 0.1496 -0.0569 14131TIP3 H198967 9.412 5.545 0.102 -0.4947 2.0541 -0.5884 14131TIP3 H298968 9.333 5.446 0.020 0.6424 -1.8206 2.7046 14132TIP3 OH298969 1.498 9.825 9.819 0.0095 -0.1898 -0.2178 14132TIP3 H198970 1.558 9.751 9.805 -0.2207 -0.2064 -1.1821 14132TIP3 H298971 1.472 9.852 9.731 -0.7414 0.3685 0.1639 14133TIP3 OH298972 7.062 9.677 0.080 -0.0172 0.2420 -0.4199 14133TIP3 H198973 7.031 9.698 -0.008 -0.5518 -2.1690 -0.8688 14133TIP3 H298974 7.113 9.597 0.069 0.6048 0.3382 1.3690 14134TIP3 OH298975 7.538 7.955 0.787 -0.0782 0.1714 -0.0889 14134TIP3 H198976 7.485 8.004 0.725 -1.8444 0.3259 1.4530 14134TIP3 H298977 7.581 7.888 0.734 -2.6020 -0.6090 -1.3184 14135TIP3 OH298978 1.569 9.025 12.012 0.3704 -0.1492 0.4337 14135TIP3 H198979 1.537 8.954 11.956 0.2327 -0.5305 0.9905 14135TIP3 H298980 1.606 8.980 12.088 0.5984 0.3659 0.6314 14136TIP3 OH298981 2.789 8.963 11.606 -0.4107 -0.1524 0.0935 14136TIP3 H198982 2.719 8.918 11.654 -0.9134 0.5458 0.0323 14136TIP3 H298983 2.760 9.054 11.600 -0.2280 -0.1624 -1.3089 14137TIP3 OH298984 10.920 9.214 12.425 0.8704 -0.2186 -0.2444 14137TIP3 H198985 10.836 9.224 12.380 0.7508 0.1188 0.0482 14137TIP3 H298986 10.979 9.182 12.358 0.6735 0.2023 -0.6265 14138TIP3 OH298987 0.256 4.219 9.611 0.3309 0.0755 0.3195 14138TIP3 H198988 0.198 4.180 9.675 1.1583 -0.9877 0.4604 14138TIP3 H298989 0.277 4.147 9.551 2.1166 0.1877 0.7415 14139TIP3 OH298990 1.622 7.210 10.792 0.7054 -0.7193 -0.0117 14139TIP3 H198991 1.541 7.215 10.742 -0.2451 0.0404 1.5269 14139TIP3 H298992 1.630 7.117 10.815 1.0413 -1.0371 -1.3230 14140TIP3 OH298993 5.267 0.518 0.679 0.4828 0.6273 0.0952 14140TIP3 H198994 5.308 0.448 0.628 -1.4774 -1.9377 1.7941 14140TIP3 H298995 5.174 0.512 0.658 -0.3110 -0.0605 3.2641 14141TIP3 OH298996 5.348 5.290 10.863 -0.0575 -0.0204 0.2506 14141TIP3 H198997 5.285 5.308 10.933 1.5472 0.9153 1.5561 14141TIP3 H298998 5.386 5.206 10.888 -1.6915 -1.2746 -1.2881 14142TIP3 OH298999 7.644 2.659 11.658 0.1867 -0.4045 -0.1391 14142TIP3 H199000 7.630 2.665 11.563 -1.9206 -1.5847 0.0326 14142TIP3 H299001 7.679 2.571 11.671 0.1368 -0.3764 0.1916 14143TIP3 OH299002 1.127 9.164 10.783 0.2181 -0.3880 -0.6826 14143TIP3 H199003 1.177 9.243 10.804 0.6709 -0.6107 -0.9073 14143TIP3 H299004 1.167 9.132 10.702 -0.2681 -0.5900 -0.8429 14144TIP3 OH299005 4.553 0.832 11.433 -0.2784 -0.8300 0.4243 14144TIP3 H199006 4.630 0.778 11.412 1.3743 1.7125 -0.4862 14144TIP3 H299007 4.550 0.833 11.528 2.1495 0.6718 0.5636 14145TIP3 OH299008 2.263 10.145 1.586 0.6421 0.5701 -0.0834 14145TIP3 H199009 2.171 10.166 1.571 0.1059 -0.7961 1.0651 14145TIP3 H299010 2.262 10.082 1.659 2.3623 -0.6911 -1.0726 14146TIP3 OH299011 3.011 11.268 12.356 -0.3372 0.0601 -0.1685 14146TIP3 H199012 2.992 11.191 12.302 -0.0663 0.4017 -0.7577 14146TIP3 H299013 3.071 11.235 12.422 -3.2905 -1.2122 2.1467 14147TIP3 OH299014 4.350 10.983 0.276 -0.2223 -0.1271 0.2164 14147TIP3 H199015 4.442 10.980 0.253 -0.3417 -1.2895 -0.1666 14147TIP3 H299016 4.306 10.934 0.206 -1.0916 0.1319 0.5660 14148TIP3 OH299017 6.151 9.499 12.206 0.7511 -0.0200 -0.6699 14148TIP3 H199018 6.177 9.409 12.225 -0.0133 -0.1218 -0.0732 14148TIP3 H299019 6.234 9.543 12.185 1.3165 -0.5103 0.4331 14149TIP3 OH299020 3.125 10.536 2.687 0.4255 -0.0137 -0.5389 14149TIP3 H199021 3.035 10.504 2.694 0.9955 -1.5254 0.4473 14149TIP3 H299022 3.178 10.456 2.681 1.7988 0.7946 0.2908 14150TIP3 OH299023 7.794 0.446 13.585 0.4361 -0.1761 0.5124 14150TIP3 H199024 7.783 0.538 13.559 1.3224 0.2465 1.5356 14150TIP3 H299025 7.704 0.413 13.593 0.0366 1.0587 1.6325 14151TIP3 OH299026 2.227 9.339 4.601 -0.0541 -0.1788 -0.2506 14151TIP3 H199027 2.150 9.379 4.560 -0.2967 1.2624 1.5050 14151TIP3 H299028 2.286 9.413 4.619 1.3588 -1.1488 -0.7365 14152TIP3 OH299029 8.982 8.681 11.069 0.8505 0.1239 0.0709 14152TIP3 H199030 8.956 8.637 11.150 -1.7072 0.9135 -0.2232 14152TIP3 H299031 9.022 8.764 11.098 1.7366 -0.4449 0.5224 14153TIP3 OH299032 5.895 9.180 0.715 1.0682 -0.5373 0.1571 14153TIP3 H199033 5.957 9.253 0.710 1.3363 -0.6978 0.9813 14153TIP3 H299034 5.949 9.101 0.717 0.7804 -0.7691 -0.7172 14154TIP3 OH299035 0.042 10.736 10.291 -0.3616 0.4147 -0.0214 14154TIP3 H199036 0.014 10.696 10.373 -0.5535 1.5037 0.4539 14154TIP3 H299037 0.005 10.824 10.293 0.6868 0.8860 -0.7093 14155TIP3 OH299038 8.453 2.552 12.335 -0.1195 -0.6452 0.0058 14155TIP3 H199039 8.543 2.575 12.310 0.3028 -0.6670 1.3945 14155TIP3 H299040 8.456 2.457 12.351 -0.6635 -0.8404 -0.9672 14156TIP3 OH299041 9.075 11.009 1.773 0.6836 -0.3699 0.1843 14156TIP3 H199042 9.076 10.944 1.844 0.8015 -1.5681 -0.8622 14156TIP3 H299043 9.148 10.983 1.716 0.7212 0.6887 -0.2617 14157TIP3 OH299044 8.782 6.964 12.939 -0.0231 -0.1389 0.4507 14157TIP3 H199045 8.709 6.915 12.901 0.5183 0.1060 -0.9769 14157TIP3 H299046 8.859 6.933 12.892 0.3277 2.0953 -0.5715 14158TIP3 OH299047 11.223 4.489 11.504 -0.1918 0.3053 0.7649 14158TIP3 H199048 11.242 4.419 11.566 -1.1028 0.2255 0.9717 14158TIP3 H299049 11.308 4.526 11.483 0.2429 -0.4571 1.1342 14159TIP3 OH299050 2.144 9.712 1.878 -0.1052 -0.2312 -0.7608 14159TIP3 H199051 2.165 9.639 1.937 1.2396 1.7532 1.3885 14159TIP3 H299052 2.226 9.761 1.870 -1.2906 1.8288 -0.9677 14160TIP3 OH299053 2.925 5.187 10.657 -0.2668 -0.0399 0.2111 14160TIP3 H199054 2.963 5.100 10.657 -1.0153 -0.3948 -0.9810 14160TIP3 H299055 2.997 5.245 10.632 0.5703 -0.1084 2.2659 14161TIP3 OH299056 7.127 8.538 9.599 -0.0563 -0.2252 0.9323 14161TIP3 H199057 7.100 8.449 9.578 2.0591 -0.9561 1.0745 14161TIP3 H299058 7.165 8.532 9.687 0.7511 0.6566 0.6717 14162TIP3 OH299059 2.140 4.459 0.808 -0.1252 0.8340 -0.3893 14162TIP3 H199060 2.143 4.400 0.883 0.0491 0.5764 -0.5982 14162TIP3 H299061 2.050 4.452 0.776 -1.0657 3.0743 1.4803 14163TIP3 OH299062 8.467 11.168 9.321 0.2177 -0.4765 0.0463 14163TIP3 H199063 8.435 11.224 9.251 1.7205 3.2290 2.0336 14163TIP3 H299064 8.388 11.140 9.368 -0.6520 3.5423 1.3671 14164TIP3 OH299065 9.803 1.902 1.750 0.3243 0.1492 0.2232 14164TIP3 H199066 9.773 1.945 1.670 1.5827 -0.2287 -0.4814 14164TIP3 H299067 9.778 1.810 1.738 0.3851 0.1203 0.3211 14165TIP3 OH299068 3.966 4.992 8.692 0.2127 0.3097 -0.4612 14165TIP3 H199069 3.930 4.903 8.698 -0.3604 0.5848 0.3990 14165TIP3 H299070 3.979 5.007 8.599 0.3913 -0.7114 -0.6117 14166TIP3 OH299071 2.087 0.624 9.237 0.0422 0.0282 0.3357 14166TIP3 H199072 2.151 0.586 9.298 -0.3962 -1.7511 -0.2483 14166TIP3 H299073 2.123 0.607 9.150 0.2677 1.8380 0.0339 14167TIP3 OH299074 10.577 6.692 9.136 0.5059 0.1998 -0.4407 14167TIP3 H199075 10.661 6.690 9.090 0.6421 0.5378 -0.2118 14167TIP3 H299076 10.600 6.716 9.226 0.0971 1.0341 -0.5485 14168TIP3 OH299077 2.264 7.650 11.655 0.4168 0.1818 -0.7378 14168TIP3 H199078 2.237 7.610 11.738 -0.1080 0.2530 -0.8705 14168TIP3 H299079 2.346 7.607 11.633 0.7769 0.4574 0.0341 14169TIP3 OH299080 4.881 7.996 8.577 0.0903 -0.3425 0.3834 14169TIP3 H199081 4.958 8.053 8.572 1.4046 -1.7744 2.4764 14169TIP3 H299082 4.888 7.955 8.663 -2.3719 -1.4895 0.1124 14170TIP3 OH299083 5.287 8.651 8.779 0.3806 0.1129 0.1121 14170TIP3 H199084 5.206 8.615 8.816 0.6000 -0.9407 -0.3892 14170TIP3 H299085 5.310 8.723 8.837 0.2401 -0.9286 1.5090 14171TIP3 OH299086 11.108 2.125 9.980 -0.2347 -0.0107 -0.2186 14171TIP3 H199087 11.117 2.039 10.022 1.5965 1.8299 3.6026 14171TIP3 H299088 11.015 2.131 9.957 -0.4333 -2.8765 -0.5009 14172TIP3 OH299089 9.626 5.232 10.648 -0.5702 0.5657 0.5697 14172TIP3 H199090 9.574 5.180 10.710 0.6825 -1.2245 0.2054 14172TIP3 H299091 9.689 5.279 10.703 -1.1928 1.1055 0.8390 14173TIP3 OH299092 5.450 11.647 9.566 -0.1197 -0.1722 0.3362 14173TIP3 H199093 5.419 11.561 9.541 1.2429 -0.9038 1.0718 14173TIP3 H299094 5.403 11.666 9.648 1.5858 -1.4761 1.6974 14174TIP3 OH299095 6.557 0.724 12.912 0.3570 0.6598 0.6246 14174TIP3 H199096 6.623 0.703 12.977 1.3582 1.4838 -0.0819 14174TIP3 H299097 6.573 0.816 12.891 0.9200 0.1061 -1.6836 14175TIP3 OH299098 4.374 0.356 0.965 0.5378 -0.7242 -0.5159 14175TIP3 H199099 4.385 0.318 0.878 0.4731 -0.1955 -0.7591 14175TIP3 H299100 4.286 0.392 0.964 0.3559 -1.1539 -0.0560 14176TIP3 OH299101 3.752 6.367 9.416 -0.4765 -0.7593 0.0499 14176TIP3 H199102 3.677 6.427 9.412 -1.6759 -2.1892 0.1059 14176TIP3 H299103 3.778 6.366 9.508 0.9723 1.2809 -0.2689 14177TIP3 OH299104 6.094 11.293 10.997 -0.8085 0.1026 0.5652 14177TIP3 H199105 6.142 11.211 11.008 -1.6489 -0.2431 1.9553 14177TIP3 H299106 6.006 11.266 10.969 -0.8135 0.5910 0.0990 14178TIP3 OH299107 5.167 3.176 10.310 0.2418 0.1869 -0.0144 14178TIP3 H199108 5.181 3.187 10.404 0.1497 -2.1400 0.3349 14178TIP3 H299109 5.255 3.180 10.272 0.3161 0.7589 0.2045 14179TIP3 OH299110 8.482 2.019 2.891 -0.7539 -1.1480 0.0246 14179TIP3 H199111 8.524 2.100 2.920 -1.1135 -0.3533 -1.5450 14179TIP3 H299112 8.392 2.046 2.872 -1.0335 -2.0605 0.0473 14180TIP3 OH299113 10.608 10.360 0.450 -0.3113 -0.4121 -0.2610 14180TIP3 H199114 10.648 10.391 0.369 0.8317 -2.0289 -0.3711 14180TIP3 H299115 10.680 10.364 0.514 -1.6509 2.6783 1.2580 14181TIP3 OH299116 2.118 11.203 3.962 -0.5480 -0.4230 -0.0788 14181TIP3 H199117 2.105 11.253 3.881 1.9708 -0.0559 -0.3569 14181TIP3 H299118 2.082 11.259 4.031 -1.8620 -0.3036 -0.8392 14182TIP3 OH299119 1.286 7.624 10.468 0.2688 -0.0370 -0.6888 14182TIP3 H199120 1.298 7.707 10.515 0.4433 -0.1514 -0.5309 14182TIP3 H299121 1.262 7.651 10.380 0.6635 0.1909 -0.7317 14183TIP3 OH299122 10.531 4.306 9.423 -0.1693 -0.1297 -0.4243 14183TIP3 H199123 10.462 4.256 9.467 0.8670 -0.3394 1.0330 14183TIP3 H299124 10.612 4.260 9.445 0.7508 1.7630 0.4066 14184TIP3 OH299125 10.422 11.296 9.598 -0.2308 0.2013 -0.3221 14184TIP3 H199126 10.513 11.266 9.601 -0.2589 0.1890 0.3792 14184TIP3 H299127 10.412 11.354 9.673 -0.8055 0.2155 -0.4006 14185TIP3 OH299128 6.788 8.892 3.398 -0.3312 0.0713 0.2688 14185TIP3 H199129 6.796 8.963 3.335 1.3915 -1.6205 -1.5941 14185TIP3 H299130 6.730 8.828 3.355 0.9296 -1.1462 0.3112 14186TIP3 OH299131 4.713 4.967 12.919 -0.1077 0.2510 -0.1979 14186TIP3 H199132 4.676 5.018 12.990 -3.2746 -0.6180 -1.0773 14186TIP3 H299133 4.754 5.032 12.861 -1.0072 1.3833 0.4200 14187TIP3 OH299134 4.252 8.498 2.264 -0.3336 -1.4900 -0.7153 14187TIP3 H199135 4.158 8.480 2.254 -0.3751 -1.1838 -0.9190 14187TIP3 H299136 4.295 8.428 2.216 -0.5028 -0.7842 -1.9466 14188TIP3 OH299137 11.199 9.724 0.396 -0.0668 0.1163 0.1600 14188TIP3 H199138 11.182 9.646 0.450 2.2733 0.7109 1.9559 14188TIP3 H299139 11.218 9.689 0.309 0.1293 -1.2658 0.7227 14189TIP3 OH299140 9.954 10.831 10.555 -0.2275 0.0160 -0.0940 14189TIP3 H199141 10.007 10.754 10.573 -0.5162 -0.0934 0.3228 14189TIP3 H299142 9.875 10.818 10.608 -1.2151 -0.4045 -1.6104 14190TIP3 OH299143 7.740 10.025 1.267 -0.4225 0.1615 0.2193 14190TIP3 H199144 7.728 10.119 1.254 2.3171 0.6455 0.4509 14190TIP3 H299145 7.749 9.989 1.179 -1.1860 0.1600 0.1408 14191TIP3 OH299146 4.749 1.894 11.349 0.3207 -0.0464 0.1703 14191TIP3 H199147 4.812 1.875 11.418 0.7672 -1.5540 -0.6049 14191TIP3 H299148 4.788 1.967 11.300 -0.1084 1.1822 1.5881 14192TIP3 OH299149 3.551 2.425 3.996 -0.2520 -0.6984 -0.2889 14192TIP3 H199150 3.590 2.426 4.083 -2.0160 1.0126 0.5570 14192TIP3 H299151 3.602 2.490 3.947 0.8340 -1.7646 -0.6325 14193TIP3 OH299152 0.399 6.284 0.186 -0.2422 -0.1887 -0.2462 14193TIP3 H199153 0.353 6.202 0.168 2.3461 -1.8189 0.0235 14193TIP3 H299154 0.477 6.280 0.131 1.4073 0.7097 1.9035 14194TIP3 OH299155 1.547 4.632 10.514 -0.3078 -0.3341 -0.2659 14194TIP3 H199156 1.490 4.591 10.581 1.5946 -2.8968 -0.0659 14194TIP3 H299157 1.488 4.689 10.465 -2.5055 -0.9051 1.5158 14195TIP3 OH299158 2.234 0.179 12.324 0.1248 -0.5236 -0.1018 14195TIP3 H199159 2.317 0.185 12.276 0.0208 -1.6911 -0.4616 14195TIP3 H299160 2.196 0.267 12.318 1.5750 0.1775 0.5301 14196TIP3 OH299161 7.986 2.125 10.710 -0.2947 -0.3807 0.1791 14196TIP3 H199162 7.921 2.151 10.645 -0.5265 -2.2071 -0.4010 14196TIP3 H299163 7.937 2.117 10.792 -0.1445 1.2316 0.4593 14197TIP3 OH299164 5.713 3.199 1.332 0.1481 0.4024 0.4877 14197TIP3 H199165 5.733 3.192 1.426 2.0389 2.0363 0.2885 14197TIP3 H299166 5.741 3.115 1.295 0.6024 0.2182 1.2200 14198TIP3 OH299167 10.544 1.146 0.698 -0.4571 0.7925 -0.2614 14198TIP3 H199168 10.568 1.089 0.625 2.4697 -0.6214 1.6303 14198TIP3 H299169 10.529 1.231 0.658 -0.5641 -0.2744 -2.6646 14199TIP3 OH299170 6.543 7.303 10.799 -0.0207 -0.1644 0.0779 14199TIP3 H199171 6.538 7.397 10.778 0.8147 -0.2488 -0.5435 14199TIP3 H299172 6.592 7.265 10.726 -0.8611 -1.1918 0.0307 14200TIP3 OH299173 5.789 0.135 9.260 -0.0398 0.0892 0.4072 14200TIP3 H199174 5.822 0.066 9.202 3.2218 2.0348 -0.3078 14200TIP3 H299175 5.779 0.093 9.345 1.2383 -1.4309 -0.1468 14201TIP3 OH299176 9.847 4.197 10.998 0.3985 0.0192 0.0140 14201TIP3 H199177 9.822 4.130 10.934 1.2827 0.0283 -0.3557 14201TIP3 H299178 9.770 4.253 11.005 -0.4075 -1.0964 0.4254 14202TIP3 OH299179 8.883 4.694 9.666 -0.1809 -0.5133 -0.3917 14202TIP3 H199180 8.930 4.770 9.700 -2.1578 0.7450 -0.3040 14202TIP3 H299181 8.933 4.619 9.697 1.9381 0.7154 -0.6270 14203TIP3 OH299182 5.688 4.513 9.228 -0.0272 -0.2117 0.0193 14203TIP3 H199183 5.656 4.433 9.270 3.2858 -1.2736 0.8387 14203TIP3 H299184 5.714 4.487 9.140 0.0518 0.2312 -0.0950 14204TIP3 OH299185 3.391 7.795 9.096 0.3262 -0.2368 0.4546 14204TIP3 H199186 3.452 7.771 9.026 -1.6036 1.1847 -1.8648 14204TIP3 H299187 3.442 7.853 9.152 1.0917 1.2236 -1.6035 14205TIP3 OH299188 3.428 3.957 10.170 -0.2467 -0.5768 0.6342 14205TIP3 H199189 3.334 3.942 10.164 -0.4955 0.4315 1.5831 14205TIP3 H299190 3.465 3.871 10.188 -1.2674 -0.6496 2.7497 14206TIP3 OH299191 7.656 5.993 10.257 0.0828 0.3028 0.3374 14206TIP3 H199192 7.691 5.905 10.250 0.0854 -0.0381 3.2263 14206TIP3 H299193 7.574 5.991 10.207 0.1013 -1.3304 0.3247 14207TIP3 OH299194 7.515 11.482 13.258 -0.2297 0.1874 -0.2052 14207TIP3 H199195 7.527 11.387 13.252 -1.1160 -0.0185 0.9412 14207TIP3 H299196 7.548 11.505 13.345 0.2404 0.9826 -0.5802 14208TIP3 OH299197 5.888 5.790 8.631 -0.2500 -0.1930 -0.0401 14208TIP3 H199198 5.805 5.823 8.596 -0.4712 -0.9950 -0.3020 14208TIP3 H299199 5.917 5.857 8.693 -0.8144 0.3542 -0.3609 14209TIP3 OH299200 10.151 4.348 13.306 0.8452 0.5749 0.3152 14209TIP3 H199201 10.135 4.437 13.276 0.8665 0.4104 -0.2066 14209TIP3 H299202 10.227 4.355 13.364 0.9899 0.8676 0.0932 14210TIP3 OH299203 7.738 10.649 1.962 0.2777 0.2717 -0.0854 14210TIP3 H199204 7.646 10.625 1.954 0.1558 1.1099 -1.4957 14210TIP3 H299205 7.785 10.582 1.913 0.3319 0.3982 -0.2072 14211TIP3 OH299206 3.053 1.267 1.262 -0.3486 0.0585 0.3693 14211TIP3 H199207 3.093 1.191 1.219 -1.7611 -0.9354 0.7256 14211TIP3 H299208 3.001 1.229 1.333 -0.5269 1.4302 1.0059 14212TIP3 OH299209 5.737 5.895 11.046 -0.1077 0.2293 -0.3409 14212TIP3 H199210 5.703 5.890 11.135 1.2025 -1.0526 0.1375 14212TIP3 H299211 5.700 5.818 11.003 0.2623 0.1528 -0.5222 14213TIP3 OH299212 10.193 9.479 8.945 -0.4319 0.1720 -0.0480 14213TIP3 H199213 10.228 9.481 8.856 1.0841 0.0016 0.5006 14213TIP3 H299214 10.259 9.525 8.997 -0.3144 -1.3842 1.2699 14214TIP3 OH299215 2.730 1.197 13.462 0.2398 -0.8060 -0.4929 14214TIP3 H199216 2.774 1.227 13.542 1.1303 -2.9915 -0.0919 14214TIP3 H299217 2.761 1.257 13.394 0.9444 -0.0412 0.4720 14215TIP3 OH299218 1.440 2.308 9.569 0.5335 -0.0794 -0.7818 14215TIP3 H199219 1.533 2.332 9.565 1.3087 -2.9118 -1.7839 14215TIP3 H299220 1.413 2.302 9.478 -0.4921 0.0687 -0.5051 14216TIP3 OH299221 5.683 1.248 4.081 -0.0226 0.1478 -0.6677 14216TIP3 H199222 5.620 1.276 4.014 2.5341 2.2171 -2.4338 14216TIP3 H299223 5.653 1.292 4.161 -0.6687 1.3617 -1.5374 14217TIP3 OH299224 6.107 7.331 9.694 -0.4172 -0.3033 -0.4316 14217TIP3 H199225 6.088 7.263 9.759 0.0477 -2.1681 -2.1414 14217TIP3 H299226 6.025 7.379 9.684 -0.1510 0.9788 2.4596 14218TIP3 OH299227 0.488 8.121 10.966 -0.4815 -0.8709 -0.6695 14218TIP3 H199228 0.508 8.152 10.878 -0.3914 -0.8289 -0.6335 14218TIP3 H299229 0.538 8.178 11.024 0.3440 -1.6065 -0.6364 14219TIP3 OH299230 0.106 1.626 0.508 0.3893 -0.7336 0.1472 14219TIP3 H199231 0.117 1.661 0.419 -0.1019 0.5443 0.5656 14219TIP3 H299232 0.152 1.688 0.564 -0.5924 -0.6937 0.9341 14220TIP3 OH299233 7.647 6.797 12.018 -0.0648 -0.3895 0.6094 14220TIP3 H199234 7.624 6.887 12.040 -0.2095 -0.5048 0.9485 14220TIP3 H299235 7.569 6.762 11.975 0.1017 -0.2610 0.2015 14221TIP3 OH299236 6.888 8.530 0.601 -0.0192 0.0332 -0.3325 14221TIP3 H199237 6.817 8.593 0.592 0.1955 0.2371 -0.6062 14221TIP3 H299238 6.879 8.473 0.524 -0.9810 -1.0524 0.5484 14222TIP3 OH299239 5.153 5.424 12.647 -0.2661 0.0671 -0.8542 14222TIP3 H199240 5.174 5.481 12.573 -0.2817 0.3357 -0.6525 14222TIP3 H299241 5.165 5.335 12.613 -0.7573 0.1765 -1.3218 14223TIP3 OH299242 9.242 8.213 12.003 0.4279 0.3063 -0.7620 14223TIP3 H199243 9.197 8.167 11.933 0.3398 0.3355 -0.7243 14223TIP3 H299244 9.207 8.176 12.084 2.2286 -1.4214 -0.6975 14224TIP3 OH299245 6.050 7.084 13.097 0.2808 0.2010 0.2547 14224TIP3 H199246 6.079 7.033 13.173 0.2416 -0.6324 -0.2740 14224TIP3 H299247 6.119 7.072 13.032 0.2964 0.8816 0.1442 14225TIP3 OH299248 4.777 3.648 12.554 -0.3307 0.1077 0.1509 14225TIP3 H199249 4.753 3.611 12.469 -0.8478 -1.1041 0.8025 14225TIP3 H299250 4.706 3.622 12.612 -0.4788 1.7563 0.7594 14226TIP3 OH299251 9.692 7.332 9.626 0.2063 -0.4849 -0.0370 14226TIP3 H199252 9.689 7.280 9.545 -1.5035 -0.0789 -0.2732 14226TIP3 H299253 9.709 7.267 9.695 1.4294 -0.8721 -0.6611 14227TIP3 OH299254 9.619 5.928 0.243 -0.2876 -0.2094 0.3331 14227TIP3 H199255 9.546 5.886 0.289 0.6854 -0.2038 1.9593 14227TIP3 H299256 9.666 5.856 0.201 -0.9638 -0.2553 -0.3759 14228TIP3 OH299257 6.825 4.094 10.773 0.3718 -0.4620 -0.0797 14228TIP3 H199258 6.846 4.003 10.795 -1.0896 -0.7191 0.3880 14228TIP3 H299259 6.752 4.087 10.710 0.6673 0.3760 -0.5259 14229TIP3 OH299260 6.294 6.193 9.199 -0.5698 0.3523 0.4578 14229TIP3 H199261 6.272 6.286 9.187 -1.0162 0.3561 1.2659 14229TIP3 H299262 6.244 6.148 9.131 0.6962 0.8109 -0.8237 14230TIP3 OH299263 11.222 8.039 2.065 0.1094 -0.1411 -0.0009 14230TIP3 H199264 11.212 7.950 2.098 2.0257 -0.7737 -1.0171 14230TIP3 H299265 11.231 8.092 2.144 -3.2041 -0.4428 0.7285 14231TIP3 OH299266 8.849 5.889 1.659 -0.3233 0.3242 -0.0092 14231TIP3 H199267 8.844 5.969 1.607 -0.8120 0.2410 -0.0989 14231TIP3 H299268 8.927 5.844 1.627 1.3991 1.9172 1.7247 14232TIP3 OH299269 4.968 9.794 12.343 -0.9266 0.3422 0.2502 14232TIP3 H199270 4.889 9.748 12.372 -0.7372 -0.0762 0.1037 14232TIP3 H299271 4.944 9.887 12.347 -1.2312 0.2466 0.7810 14233TIP3 OH299272 7.119 7.056 12.357 0.3449 -0.2459 0.6163 14233TIP3 H199273 7.153 7.145 12.352 1.5506 -0.7260 -0.3221 14233TIP3 H299274 7.089 7.037 12.268 0.5556 -0.9435 0.6857 14234TIP3 OH299275 3.927 8.455 11.098 -0.6086 0.0697 0.4791 14234TIP3 H199276 3.894 8.525 11.154 0.3943 -0.7085 2.1350 14234TIP3 H299277 3.855 8.436 11.038 -1.5009 1.3774 1.0847 14235TIP3 OH299278 6.210 0.742 12.318 0.4824 -0.0571 1.0637 14235TIP3 H199279 6.138 0.755 12.381 -0.4305 1.8470 -0.2752 14235TIP3 H299280 6.264 0.821 12.328 -1.2423 1.7825 -2.3819 14236TIP3 OH299281 5.348 2.897 10.755 0.3344 -0.1479 0.0181 14236TIP3 H199282 5.340 2.830 10.823 2.3881 0.4996 0.9940 14236TIP3 H299283 5.384 2.973 10.801 3.3110 -0.1731 -2.0039 14237TIP3 OH299284 8.013 9.885 11.490 -0.9492 -0.5064 0.3900 14237TIP3 H199285 8.029 9.916 11.580 -1.4733 -1.1003 0.6897 14237TIP3 H299286 8.054 9.952 11.435 -0.6657 -0.1073 1.0673 14238TIP3 OH299287 5.405 3.019 1.296 0.2030 -0.5033 0.4233 14238TIP3 H199288 5.433 2.983 1.380 1.7443 2.0451 1.1023 14238TIP3 H299289 5.313 2.993 1.288 0.2812 -1.5474 2.4490 14239TIP3 OH299290 8.445 0.342 9.530 -0.1601 0.5516 -0.0718 14239TIP3 H199291 8.483 0.283 9.595 -1.8600 0.4854 0.9145 14239TIP3 H299292 8.505 0.338 9.456 1.1107 -0.4246 0.9632 14240TIP3 OH299293 1.411 4.526 4.260 0.7171 0.3803 0.2410 14240TIP3 H199294 1.390 4.607 4.212 1.7928 0.1233 -0.7118 14240TIP3 H299295 1.349 4.462 4.227 -0.5894 0.9525 1.4917 14241TIP3 OH299296 8.055 9.414 10.253 0.0156 -0.0912 -0.3164 14241TIP3 H199297 8.064 9.509 10.251 3.5583 -0.2603 0.8470 14241TIP3 H299298 8.072 9.386 10.163 -1.4671 0.3087 -0.7611 14242TIP3 OH299299 7.369 3.879 2.970 -1.0545 0.2356 -0.1329 14242TIP3 H199300 7.383 3.795 2.927 -1.5590 0.7001 -1.2401 14242TIP3 H299301 7.306 3.860 3.039 -0.3419 -0.4921 0.3369 14243TIP3 OH299302 3.030 7.557 9.355 -0.4276 0.7068 0.1446 14243TIP3 H199303 3.023 7.487 9.289 -0.0154 0.1876 0.6472 14243TIP3 H299304 3.040 7.637 9.304 -1.2667 0.4515 -0.4526 14244TIP3 OH299305 2.283 8.686 1.229 0.1956 -0.1486 -0.4480 14244TIP3 H199306 2.191 8.710 1.222 0.2090 0.2741 0.6062 14244TIP3 H299307 2.300 8.683 1.324 1.3386 0.1221 -0.6249 14245TIP3 OH299308 3.534 6.351 10.245 -0.2571 0.1648 -0.1468 14245TIP3 H199309 3.440 6.367 10.244 0.1638 3.1086 0.0403 14245TIP3 H299310 3.543 6.265 10.286 -2.8395 -0.2485 -0.2882 14246TIP3 OH299311 6.945 10.505 11.629 0.2744 -0.1011 0.1738 14246TIP3 H199312 6.974 10.467 11.712 0.4678 3.7414 2.0729 14246TIP3 H299313 6.876 10.446 11.599 0.8787 -2.1829 2.5321 14247TIP3 OH299314 6.584 7.806 12.250 -0.0479 0.4696 -0.3532 14247TIP3 H199315 6.678 7.825 12.249 0.2322 -0.6764 1.0536 14247TIP3 H299316 6.563 7.782 12.159 1.4537 -1.1633 -0.3151 14248TIP3 OH299317 5.995 5.879 10.405 -0.3519 -0.4057 0.0162 14248TIP3 H199318 5.976 5.948 10.468 -0.5748 1.3746 -1.9048 14248TIP3 H299319 5.950 5.906 10.325 1.2364 -1.7446 -1.4087 14249TIP3 OH299320 5.922 6.782 13.082 0.0726 -0.4415 0.4399 14249TIP3 H199321 5.911 6.863 13.133 -1.9246 -0.0525 -0.4980 14249TIP3 H299322 5.922 6.712 13.147 0.2012 0.2115 1.1560 14250TIP3 OH299323 11.212 10.607 13.270 -0.0271 0.5580 -0.6702 14250TIP3 H199324 11.253 10.541 13.326 -0.5157 -0.1419 -1.1356 14250TIP3 H299325 11.286 10.659 13.238 0.3146 0.6097 0.1501 14251TIP3 OH299326 0.050 6.161 9.404 0.4574 -0.0944 -0.2801 14251TIP3 H199327 0.080 6.129 9.489 2.6552 -1.4692 -1.4737 14251TIP3 H299328 0.059 6.257 9.410 -2.4370 0.1720 2.0087 14252TIP3 OH299329 7.430 8.372 11.785 -0.0539 0.1627 -0.0277 14252TIP3 H199330 7.445 8.304 11.851 -1.2643 0.5605 0.6970 14252TIP3 H299331 7.517 8.393 11.751 0.3108 -2.0092 -0.5611 14253TIP3 OH299332 2.818 9.650 12.144 -0.4476 0.1199 0.4886 14253TIP3 H199333 2.904 9.606 12.143 -0.1879 0.5838 1.2869 14253TIP3 H299334 2.839 9.743 12.137 -1.1171 0.1557 -4.7515 14254TIP3 OH299335 5.448 4.447 8.904 0.2262 0.1923 -0.0625 14254TIP3 H199336 5.431 4.491 8.988 1.4832 1.2679 -0.3373 14254TIP3 H299337 5.527 4.489 8.871 0.5747 -1.2368 -1.1104 14255TIP3 OH299338 4.202 4.417 5.078 -0.1415 -0.4857 0.3501 14255TIP3 H199339 4.231 4.397 4.989 -0.7997 1.0250 -0.2371 14255TIP3 H299340 4.138 4.349 5.098 -0.9257 -0.1138 -0.8277 14256TIP3 OH299341 5.021 9.133 1.018 0.1339 0.4067 0.3087 14256TIP3 H199342 4.965 9.086 1.080 1.8860 0.6407 2.1751 14256TIP3 H299343 4.964 9.153 0.944 -1.4232 -2.0696 0.7206 14257TIP3 OH299344 6.973 2.697 10.868 -0.1803 -0.3170 -0.5941 14257TIP3 H199345 6.961 2.778 10.918 0.4733 0.4868 -1.6866 14257TIP3 H299346 7.032 2.721 10.797 -0.6729 -1.5492 -1.4629 14258TIP3 OH299347 1.175 4.904 3.800 -0.0802 -0.4366 -0.5295 14258TIP3 H199348 1.174 4.989 3.844 -0.4970 -0.7832 0.1401 14258TIP3 H299349 1.153 4.924 3.709 -1.7524 0.0152 -0.0704 14259TIP3 OH299350 11.612 0.108 10.749 0.2086 0.5790 0.0669 14259TIP3 H199351 11.655 0.183 10.789 -0.9373 0.9327 0.6915 14259TIP3 H299352 11.603 0.044 10.820 -0.6757 0.6899 0.0680 14260TIP3 OH299353 5.116 7.157 8.006 0.9203 -0.2028 -0.2856 14260TIP3 H199354 5.109 7.242 7.963 0.4050 -0.5985 -1.0042 14260TIP3 H299355 5.028 7.138 8.039 0.0310 -2.0598 -3.3102 14261TIP3 OH299356 1.393 3.410 12.945 0.5096 0.4155 0.1923 14261TIP3 H199357 1.487 3.422 12.955 0.5007 1.1187 -0.5247 14261TIP3 H299358 1.382 3.371 12.858 0.2195 -0.8150 0.7627 14262TIP3 OH299359 5.338 8.744 9.858 -0.1359 -0.5395 -0.0151 14262TIP3 H199360 5.363 8.690 9.782 1.1689 -1.5082 1.0570 14262TIP3 H299361 5.408 8.809 9.865 -0.8485 0.2779 -0.3038 14263TIP3 OH299362 2.430 11.383 4.743 -0.8090 0.2812 0.2148 14263TIP3 H199363 2.383 11.446 4.687 0.2659 0.3415 -0.6454 14263TIP3 H299364 2.360 11.334 4.786 -1.7159 -0.4266 -1.9291 14264TIP3 OH299365 5.238 3.346 8.479 0.0477 -0.8741 0.1849 14264TIP3 H199366 5.252 3.435 8.512 1.6032 -1.4211 1.1578 14264TIP3 H299367 5.304 3.294 8.526 0.2045 -2.2681 -1.5067 14265TIP3 OH299368 3.177 5.382 11.587 0.7815 -0.0485 -0.3227 14265TIP3 H199369 3.198 5.447 11.655 1.8086 -0.1964 -0.4925 14265TIP3 H299370 3.154 5.435 11.511 1.8172 0.1414 -0.5229 14266TIP3 OH299371 0.373 0.364 0.750 -0.5339 0.0850 -0.0956 14266TIP3 H199372 0.343 0.450 0.720 0.2085 0.1939 -0.5388 14266TIP3 H299373 0.366 0.369 0.845 -2.2466 -0.0191 -0.1821 14267TIP3 OH299374 2.033 6.666 0.553 -0.9428 -0.6581 0.4840 14267TIP3 H199375 2.095 6.738 0.542 -1.3427 -0.4174 -0.2763 14267TIP3 H299376 2.076 6.591 0.512 -1.2866 -0.4047 -0.3746 14268TIP3 OH299377 4.553 8.888 9.215 0.2505 -0.0876 0.2354 14268TIP3 H199378 4.526 8.818 9.274 0.5443 -0.8146 -0.4689 14268TIP3 H299379 4.563 8.845 9.130 -1.0387 1.0842 -0.5666 14269TIP3 OH299380 3.720 0.092 13.256 0.0733 0.8495 0.1152 14269TIP3 H199381 3.734 0.041 13.176 0.5014 0.3277 0.5171 14269TIP3 H299382 3.660 0.161 13.229 -2.0672 -0.9336 -0.0423 14270TIP3 OH299383 3.444 5.590 11.534 0.3574 0.1370 0.4182 14270TIP3 H199384 3.439 5.604 11.440 -2.1467 0.1365 0.4667 14270TIP3 H299385 3.494 5.509 11.544 0.5942 0.1026 -0.9041 14271TIP3 OH299386 1.929 8.159 1.736 0.0814 0.3902 -0.4046 14271TIP3 H199387 1.913 8.227 1.671 -0.5609 3.0299 2.3089 14271TIP3 H299388 1.853 8.163 1.794 1.3787 -0.6476 1.4849 14272TIP3 OH299389 5.193 9.981 3.565 0.2001 0.0321 -0.1180 14272TIP3 H199390 5.221 10.050 3.625 0.3652 1.6063 -1.9075 14272TIP3 H299391 5.236 9.902 3.597 0.7528 0.9293 1.4561 14273TIP3 OH299392 9.321 3.591 1.893 0.6847 -0.3041 -0.4712 14273TIP3 H199393 9.341 3.601 1.799 1.5326 -0.1538 -0.2848 14273TIP3 H299394 9.309 3.497 1.905 -2.6186 -0.1271 -1.3179 14274TIP3 OH299395 9.280 9.142 11.015 0.3179 -0.1585 0.5470 14274TIP3 H199396 9.289 9.053 10.981 0.5904 -0.1046 0.4752 14274TIP3 H299397 9.190 9.167 10.991 0.4889 -0.1374 -0.1082 14275TIP3 OH299398 7.046 0.672 12.742 -0.2031 -1.1920 -0.6141 14275TIP3 H199399 7.009 0.592 12.704 0.8265 -1.7639 -0.4520 14275TIP3 H299400 7.136 0.675 12.709 0.0267 -0.5337 0.0406 14276TIP3 OH299401 0.044 1.746 10.800 -1.0101 0.2065 -0.3120 14276TIP3 H199402 0.140 1.749 10.790 -0.9012 -0.5493 0.4083 14276TIP3 H299403 0.011 1.795 10.725 -0.0625 0.2055 -0.7498 14277TIP3 OH299404 8.462 9.785 12.154 -0.2118 0.5091 -0.4029 14277TIP3 H199405 8.496 9.791 12.064 0.7780 -0.1426 -0.0761 14277TIP3 H299406 8.487 9.868 12.194 1.3076 -0.0940 -0.0662 14278TIP3 OH299407 10.636 7.557 10.574 -0.2865 0.0710 0.1383 14278TIP3 H199408 10.582 7.616 10.520 0.6642 0.0354 -0.8991 14278TIP3 H299409 10.682 7.615 10.635 -0.5923 0.2307 0.2150 14279TIP3 OH299410 3.664 6.218 12.806 -0.6891 0.1092 -0.1481 14279TIP3 H199411 3.672 6.229 12.901 3.3752 0.5381 -0.3379 14279TIP3 H299412 3.691 6.128 12.790 0.9179 0.6892 -0.9679 14280TIP3 OH299413 1.790 1.074 12.714 -0.3937 -0.4264 0.0471 14280TIP3 H199414 1.697 1.083 12.738 0.0165 0.7981 1.3229 14280TIP3 H299415 1.819 0.997 12.764 -0.1873 0.5652 1.5152 14281TIP3 OH299416 0.074 5.975 11.173 -0.3850 0.4051 -0.7528 14281TIP3 H199417 -0.012 6.018 11.174 0.7927 2.9405 -0.5211 14281TIP3 H299418 0.122 6.015 11.246 1.7495 0.8025 -2.2678 14282TIP3 OH299419 5.833 2.380 3.169 -0.1818 0.2339 0.8056 14282TIP3 H199420 5.864 2.469 3.180 -0.5291 0.1540 2.8445 14282TIP3 H299421 5.737 2.387 3.171 -0.2398 -0.0592 -0.3090 14283TIP3 OH299422 2.727 6.346 0.973 0.4260 -0.1321 -0.4437 14283TIP3 H199423 2.703 6.427 0.930 -0.3300 -0.9764 -1.6722 14283TIP3 H299424 2.808 6.318 0.930 0.2958 -0.3926 -0.5240 14284TIP3 OH299425 1.458 0.336 2.160 0.2890 -0.4971 0.0071 14284TIP3 H199426 1.483 0.310 2.071 1.2872 -1.1734 0.4643 14284TIP3 H299427 1.408 0.262 2.194 -0.4520 -0.0650 -0.1279 14285TIP3 OH299428 4.386 0.390 3.608 0.2281 0.1275 -0.0740 14285TIP3 H199429 4.306 0.342 3.590 0.1310 -0.0397 0.7696 14285TIP3 H299430 4.359 0.462 3.665 0.8114 -0.5250 1.0779 14286TIP3 OH299431 7.303 6.168 2.157 -0.0131 0.6532 -0.0706 14286TIP3 H199432 7.344 6.092 2.115 0.9937 0.3441 1.3908 14286TIP3 H299433 7.218 6.176 2.115 -0.0535 -1.1691 -0.4108 14287TIP3 OH299434 3.877 6.211 2.882 -0.1904 -0.0129 -0.0701 14287TIP3 H199435 3.961 6.254 2.869 1.4038 -2.4847 1.3256 14287TIP3 H299436 3.854 6.177 2.795 -0.9218 2.5050 -0.9369 14288TIP3 OH299437 2.523 6.734 9.594 0.1852 -0.1159 -0.6069 14288TIP3 H199438 2.569 6.663 9.547 3.0969 -0.5473 2.4889 14288TIP3 H299439 2.590 6.801 9.608 -1.7789 2.0516 -0.9684 14289TIP3 OH299440 4.709 5.384 3.728 0.5540 -0.6040 -0.4225 14289TIP3 H199441 4.627 5.382 3.777 0.1899 0.2479 -0.9687 14289TIP3 H299442 4.777 5.391 3.795 0.1276 -0.4715 0.0018 14290TIP3 OH299443 5.058 5.267 10.227 -0.1810 -0.2592 0.1178 14290TIP3 H199444 4.981 5.212 10.242 0.8822 -1.9626 -0.3596 14290TIP3 H299445 5.094 5.236 10.144 0.1635 1.5664 -0.4493 14291TIP3 OH299446 6.701 5.790 1.206 -0.2299 0.2342 -0.2445 14291TIP3 H199447 6.649 5.851 1.154 2.3685 3.4507 0.5923 14291TIP3 H299448 6.689 5.820 1.296 0.5461 -0.9849 0.2899 14292TIP3 OH299449 8.705 0.094 1.740 0.3527 -0.6316 0.0533 14292TIP3 H199450 8.633 0.157 1.730 -0.3484 -1.4299 -0.1024 14292TIP3 H299451 8.715 0.084 1.834 -0.7562 -1.6032 0.1002 14293TIP3 OH299452 1.781 4.968 11.375 0.5346 -0.0715 0.0612 14293TIP3 H199453 1.812 4.882 11.350 0.1173 -0.1937 -0.0547 14293TIP3 H299454 1.709 4.950 11.437 0.3781 0.1863 -0.0436 14294TIP3 OH299455 4.136 5.680 2.078 -0.2324 0.0112 -0.7715 14294TIP3 H199456 4.157 5.620 2.007 0.8908 0.6665 -1.0175 14294TIP3 H299457 4.112 5.762 2.035 -0.5478 0.1080 -0.4205 14295TIP3 OH299458 5.341 7.859 9.258 0.0873 -0.4698 -0.1082 14295TIP3 H199459 5.276 7.927 9.241 -0.9041 -1.9711 -2.9925 14295TIP3 H299460 5.361 7.823 9.172 4.3404 -0.5455 0.7176 14296TIP3 OH299461 7.420 10.279 8.557 -0.3054 -0.1316 -0.5848 14296TIP3 H199462 7.414 10.186 8.575 0.3685 0.5057 4.1261 14296TIP3 H299463 7.508 10.291 8.521 -0.1610 -1.2456 -0.6346 14297TIP3 OH299464 11.375 9.788 2.412 -0.1498 -0.3081 -0.5764 14297TIP3 H199465 11.442 9.739 2.364 -1.2956 -1.2923 -1.2426 14297TIP3 H299466 11.384 9.758 2.503 -0.8297 -1.8250 -0.9720 14298TIP3 OH299467 3.687 2.698 3.546 0.2772 -0.5521 -0.2624 14298TIP3 H199468 3.777 2.664 3.549 0.2619 -0.7549 -1.5260 14298TIP3 H299469 3.645 2.647 3.477 -0.2795 0.7965 -0.9569 14299TIP3 OH299470 1.575 0.084 9.444 -0.6787 -0.4916 -0.3052 14299TIP3 H199471 1.644 0.115 9.384 0.4481 -2.0739 0.1261 14299TIP3 H299472 1.494 0.115 9.404 0.1877 0.3127 -1.5253 14300TIP3 OH299473 6.742 6.623 1.134 -0.3568 0.9424 0.2181 14300TIP3 H199474 6.708 6.685 1.200 -2.1112 0.7147 -0.4182 14300TIP3 H299475 6.832 6.652 1.119 -1.2409 3.7142 -0.4216 14301TIP3 OH299476 5.882 0.270 10.011 0.2000 0.0397 0.4569 14301TIP3 H199477 5.881 0.366 10.015 2.2062 0.0702 1.9043 14301TIP3 H299478 5.807 0.244 10.065 -1.2020 0.7443 -1.0606 14302TIP3 OH299479 5.177 10.158 0.585 0.6625 -0.5795 0.4392 14302TIP3 H199480 5.153 10.189 0.497 0.7251 -1.0533 0.2519 14302TIP3 H299481 5.250 10.213 0.611 -0.4072 0.6738 0.8819 14303TIP3 OH299482 0.200 8.859 13.328 -0.2496 -0.2152 -0.3612 14303TIP3 H199483 0.177 8.940 13.281 1.8004 -0.0388 -1.1736 14303TIP3 H299484 0.265 8.817 13.272 0.8328 -1.0011 1.4037 14304TIP3 OH299485 8.286 9.021 9.667 -0.2206 -0.1506 -0.0572 14304TIP3 H199486 8.217 9.014 9.733 -0.1517 -0.0704 0.0242 14304TIP3 H299487 8.367 9.029 9.717 -0.0770 -0.9164 -0.1568 14305TIP3 OH299488 3.065 1.637 0.496 -0.5464 -0.3695 0.7468 14305TIP3 H199489 3.041 1.579 0.424 0.2498 -0.4568 0.5373 14305TIP3 H299490 3.049 1.725 0.462 1.9067 -0.2882 -0.3997 14306TIP3 OH299491 10.931 10.711 0.617 0.3959 -0.1279 0.2247 14306TIP3 H199492 10.914 10.693 0.709 -0.4652 1.4224 0.3937 14306TIP3 H299493 11.003 10.774 0.617 -0.7460 1.2304 -0.0500 14307TIP3 OH299494 4.987 6.745 10.256 0.1764 -0.2684 1.0465 14307TIP3 H199495 4.917 6.682 10.239 1.2089 -1.4682 1.1122 14307TIP3 H299496 5.023 6.718 10.341 1.0999 -0.0519 0.7360 14308TIP3 OH299497 4.002 4.354 8.709 -0.5167 -0.0886 0.1112 14308TIP3 H199498 3.992 4.432 8.763 -0.1644 0.6276 -0.8166 14308TIP3 H299499 4.058 4.382 8.636 -1.0934 -0.9712 -0.7033 14309TIP3 OH299500 3.372 9.524 12.058 0.0964 0.0886 0.2348 14309TIP3 H199501 3.404 9.608 12.089 1.8640 -0.7250 0.7855 14309TIP3 H299502 3.313 9.545 11.986 0.4244 1.7910 0.4276 14310TIP3 OH299503 1.546 5.658 2.242 0.5406 -0.0453 -0.1690 14310TIP3 H199504 1.525 5.735 2.296 0.6095 -0.2605 0.1699 14310TIP3 H299505 1.627 5.624 2.280 -0.2107 -1.0840 0.5687 14311TIP3 OH299506 0.898 4.585 4.548 -0.0440 -0.1358 -0.3050 14311TIP3 H199507 0.855 4.526 4.487 0.2663 -1.3871 0.6417 14311TIP3 H299508 0.897 4.538 4.632 2.0822 0.2763 0.0170 14312TIP3 OH299509 4.287 0.360 9.709 0.0117 -0.0798 0.1139 14312TIP3 H199510 4.378 0.332 9.695 -0.0619 -0.2499 -0.0351 14312TIP3 H299511 4.236 0.279 9.700 -0.1272 -0.0325 0.4668 14313TIP3 OH299512 5.353 1.525 11.667 0.2619 0.4033 -0.1125 14313TIP3 H199513 5.404 1.445 11.677 0.3638 0.4890 0.0615 14313TIP3 H299514 5.404 1.592 11.713 0.4346 0.6758 -0.6924 14314TIP3 OH299515 3.030 6.273 10.060 -0.0639 -0.5821 0.0575 14314TIP3 H199516 2.945 6.308 10.036 0.0302 0.0541 0.6474 14314TIP3 H299517 3.080 6.274 9.978 0.4108 2.0071 0.3170 14315TIP3 OH299518 6.042 10.265 0.959 -0.6939 -0.6894 -0.5038 14315TIP3 H199519 6.006 10.255 1.047 -1.2267 0.8813 -0.5124 14315TIP3 H299520 6.136 10.274 0.973 -0.7822 -0.3801 -0.0859 14316TIP3 OH299521 4.884 9.168 9.000 0.4693 -0.3767 -0.1211 14316TIP3 H199522 4.919 9.084 9.030 -0.6806 -0.4157 1.2321 14316TIP3 H299523 4.950 9.232 9.027 -1.0213 -0.2437 3.8843 14317TIP3 OH299524 2.272 9.785 0.314 -0.2922 -0.1396 0.2357 14317TIP3 H199525 2.179 9.806 0.310 -0.5735 -0.7883 2.4704 14317TIP3 H299526 2.279 9.716 0.380 1.8282 0.2338 0.4774 14318TIP3 OH299527 6.367 8.130 10.605 -0.0378 0.0826 0.4476 14318TIP3 H199528 6.302 8.174 10.550 0.3788 -1.5020 -1.3995 14318TIP3 H299529 6.432 8.198 10.624 -0.2944 0.7263 -0.8696 14319TIP3 OH299530 3.304 9.255 10.416 0.2162 0.4004 -0.2821 14319TIP3 H199531 3.392 9.216 10.415 0.2868 0.5288 0.3492 14319TIP3 H299532 3.269 9.238 10.329 1.4269 1.6283 -1.0428 14320TIP3 OH299533 3.332 7.775 4.391 -0.2206 -0.3305 -0.6194 14320TIP3 H199534 3.262 7.711 4.405 0.7380 -1.4253 -0.5918 14320TIP3 H299535 3.340 7.821 4.475 1.5052 -2.7428 0.6648 14321TIP3 OH299536 3.150 7.919 1.385 0.3352 -0.0657 0.2983 14321TIP3 H199537 3.111 8.002 1.356 1.3100 -0.1014 -1.2513 14321TIP3 H299538 3.130 7.858 1.314 1.4808 -0.5927 0.4129 14322TIP3 OH299539 3.530 11.214 0.939 -0.2090 0.2417 0.5750 14322TIP3 H199540 3.616 11.234 0.903 -0.1537 0.8088 1.0121 14322TIP3 H299541 3.468 11.239 0.870 -0.0311 -0.1646 0.2615 14323TIP3 OH299542 1.703 9.751 12.467 -0.0004 0.6162 0.5102 14323TIP3 H199543 1.674 9.810 12.536 0.9849 1.3400 0.3272 14323TIP3 H299544 1.678 9.795 12.386 0.1858 0.4863 0.3823 14324TIP3 OH299545 9.819 9.085 10.516 0.2709 0.4457 0.0295 14324TIP3 H199546 9.846 9.035 10.593 -2.1866 -0.7685 0.1991 14324TIP3 H299547 9.734 9.048 10.491 -0.3257 2.6444 -1.5962 14325TIP3 OH299548 4.512 3.521 3.225 -0.8646 -0.3217 -0.6764 14325TIP3 H199549 4.431 3.471 3.235 -1.2860 0.4431 -0.1189 14325TIP3 H299550 4.490 3.590 3.162 -0.1303 -1.1402 -1.8669 14326TIP3 OH299551 7.372 0.660 13.489 -0.2280 -0.2784 0.2187 14326TIP3 H199552 7.352 0.722 13.560 -1.9069 0.5564 -0.9185 14326TIP3 H299553 7.439 0.705 13.436 0.6029 -0.6588 0.9188 14327TIP3 OH299554 5.824 9.098 8.647 -0.1801 -0.1283 -0.2510 14327TIP3 H199555 5.758 9.067 8.585 -0.3255 -0.7251 0.1947 14327TIP3 H299556 5.894 9.132 8.592 -0.7939 0.3983 -0.7331 14328TIP3 OH299557 6.811 9.653 1.340 -0.5115 0.1381 -0.3964 14328TIP3 H199558 6.813 9.580 1.402 0.5281 0.1936 -0.3507 14328TIP3 H299559 6.889 9.705 1.362 -0.2645 0.2913 -1.5927 14329TIP3 OH299560 4.013 8.445 2.994 0.2312 -0.4402 0.2756 14329TIP3 H199561 3.992 8.472 3.083 -0.4512 -0.7184 0.2000 14329TIP3 H299562 4.063 8.364 3.004 -1.0151 -1.2145 0.3622 14330TIP3 OH299563 0.054 9.039 12.495 -0.0103 0.1536 0.2773 14330TIP3 H199564 -0.033 9.038 12.535 0.4713 -0.2187 1.3722 14330TIP3 H299565 0.041 9.002 12.408 -1.1139 1.0702 0.0289 14331TIP3 OH299566 9.055 8.280 8.943 0.7500 0.1470 -0.2909 14331TIP3 H199567 9.136 8.324 8.919 0.0253 1.7251 0.0074 14331TIP3 H299568 9.034 8.225 8.867 1.6285 0.3963 -0.7291 14332TIP3 OH299569 5.697 11.601 13.241 0.4317 -0.3100 -0.2875 14332TIP3 H199570 5.617 11.565 13.279 -0.4730 1.3675 -0.4825 14332TIP3 H299571 5.754 11.526 13.227 0.2103 -1.1995 2.8869 14333TIP3 OH299572 3.615 4.276 10.556 -0.3528 0.1613 -0.0539 14333TIP3 H199573 3.683 4.235 10.610 -0.3945 0.2785 0.0909 14333TIP3 H299574 3.616 4.227 10.474 1.6616 1.7615 -1.0733 14334TIP3 OH299575 3.431 2.113 0.681 0.1052 -0.0245 0.2356 14334TIP3 H199576 3.473 2.190 0.642 1.2427 -0.9113 -0.3417 14334TIP3 H299577 3.341 2.116 0.648 0.7999 -0.2825 -1.8568 14335TIP3 OH299578 5.099 6.009 11.200 -0.2610 0.1765 -0.0320 14335TIP3 H199579 5.050 6.064 11.261 1.1151 0.1528 1.1364 14335TIP3 H299580 5.142 6.072 11.141 -0.2651 0.2766 0.0700 14336TIP3 OH299581 9.518 6.536 9.283 -0.3448 0.3634 -0.5531 14336TIP3 H199582 9.428 6.553 9.253 -0.9887 -1.5192 0.1266 14336TIP3 H299583 9.563 6.504 9.205 -0.7775 -0.3646 -0.5130 14337TIP3 OH299584 6.704 4.233 3.239 0.4419 -0.8628 0.8015 14337TIP3 H199585 6.648 4.287 3.183 0.8783 0.5976 1.7192 14337TIP3 H299586 6.658 4.148 3.244 0.9059 -1.4228 -2.5383 14338TIP3 OH299587 5.760 9.860 2.669 0.3608 0.4536 -0.1836 14338TIP3 H199588 5.716 9.926 2.614 -0.3302 -0.4152 -0.6971 14338TIP3 H299589 5.794 9.910 2.743 -0.7622 1.2935 -0.2055 14339TIP3 OH299590 6.423 4.039 12.532 0.0525 0.4832 -0.1431 14339TIP3 H199591 6.351 4.023 12.594 -0.1809 -2.0263 -0.9216 14339TIP3 H299592 6.485 3.968 12.550 1.4920 1.5574 -0.7167 14340TIP3 OH299593 7.581 5.469 9.259 -0.0985 0.5788 -1.1288 14340TIP3 H199594 7.588 5.374 9.267 -0.3548 0.3718 -2.8949 14340TIP3 H299595 7.592 5.502 9.348 0.1512 -1.0907 -0.5109 14341TIP3 OH299596 1.060 8.335 9.467 0.3965 -0.7118 0.3814 14341TIP3 H199597 1.110 8.288 9.533 2.6064 1.9056 0.7514 14341TIP3 H299598 1.126 8.376 9.411 -1.2837 1.6949 -0.0276 14342TIP3 OH299599 10.801 7.307 9.487 0.1811 0.1898 -0.1598 14342TIP3 H199600 10.751 7.322 9.567 0.3425 0.9355 -0.1899 14342TIP3 H299601 10.857 7.231 9.507 0.7392 0.8101 0.6888 14343TIP3 OH299602 3.123 8.668 12.176 0.6286 0.4594 -0.6556 14343TIP3 H199603 3.071 8.587 12.183 3.6315 -1.6444 -1.0072 14343TIP3 H299604 3.096 8.719 12.251 -1.1474 -0.9813 -0.2139 14344TIP3 OH299605 1.861 3.007 4.538 -0.1270 0.1696 -0.4915 14344TIP3 H199606 1.914 3.068 4.590 -1.6806 0.8430 0.3789 14344TIP3 H299607 1.818 3.063 4.473 1.9431 -0.6850 -2.7345 14345TIP3 OH299608 10.548 3.820 2.123 0.1336 -0.1639 -0.2765 14345TIP3 H199609 10.545 3.735 2.080 -1.2233 0.0310 -0.6216 14345TIP3 H299610 10.626 3.816 2.179 0.1298 -1.6049 -0.3325 14346TIP3 OH299611 10.558 3.059 10.540 0.2800 0.3582 0.4515 14346TIP3 H199612 10.540 3.024 10.453 1.3672 0.4184 0.1880 14346TIP3 H299613 10.492 3.018 10.596 0.6934 -1.0977 -0.0830 14347TIP3 OH299614 9.777 3.356 0.591 0.0141 0.0797 0.1765 14347TIP3 H199615 9.750 3.361 0.499 0.8753 -1.2669 -0.1822 14347TIP3 H299616 9.764 3.264 0.615 -0.3037 0.4306 1.4555 14348TIP3 OH299617 7.008 1.611 11.435 0.6365 0.6922 0.0220 14348TIP3 H199618 6.953 1.614 11.357 0.3840 1.5843 0.2145 14348TIP3 H299619 7.021 1.518 11.452 0.3448 0.4807 -0.8328 14349TIP3 OH299620 9.284 9.916 0.981 0.0572 0.1966 -0.2823 14349TIP3 H199621 9.365 9.942 1.024 -0.2199 -0.3785 0.6235 14349TIP3 H299622 9.309 9.847 0.920 0.1557 -0.4995 0.5305 14350TIP3 OH299623 7.928 7.902 2.422 0.4475 -0.1080 -0.0418 14350TIP3 H199624 7.859 7.837 2.418 -0.8899 1.2862 -1.4794 14350TIP3 H299625 7.895 7.975 2.368 2.3794 1.2391 0.4808 14351TIP3 OH299626 4.822 0.491 12.847 -0.1648 0.5194 0.0847 14351TIP3 H199627 4.780 0.423 12.795 -2.1237 0.7453 1.3058 14351TIP3 H299628 4.857 0.445 12.923 2.7584 0.1798 -1.3032 14352TIP3 OH299629 1.684 0.873 3.133 -0.4829 -0.0563 0.4310 14352TIP3 H199630 1.741 0.808 3.091 -0.7778 -0.1150 0.1179 14352TIP3 H299631 1.744 0.928 3.184 -0.0750 0.1878 -0.2911 14353TIP3 OH299632 7.537 9.968 0.197 -0.0518 -0.5223 -0.1130 14353TIP3 H199633 7.468 10.023 0.160 -1.2287 -1.9616 -0.1617 14353TIP3 H299634 7.535 9.889 0.143 0.8778 -1.0524 0.6109 14354TIP3 OH299635 10.214 11.191 13.469 -0.3463 0.2401 0.1000 14354TIP3 H199636 10.200 11.186 13.374 1.6665 0.6263 -0.2646 14354TIP3 H299637 10.162 11.266 13.497 0.6666 1.4165 -1.0693 14355TIP3 OH299638 6.487 1.261 9.679 -0.2498 -0.3348 0.4278 14355TIP3 H199639 6.563 1.211 9.648 -0.3474 -1.6651 2.1648 14355TIP3 H299640 6.414 1.227 9.627 0.3832 1.6126 -1.9264 14356TIP3 OH299641 5.371 10.718 4.013 0.1319 -1.0671 -0.2410 14356TIP3 H199642 5.344 10.805 4.044 0.5097 -1.2340 0.6017 14356TIP3 H299643 5.432 10.736 3.941 -0.8019 -0.6664 -0.9455 14357TIP3 OH299644 8.701 10.425 12.468 -0.2247 0.0281 -0.2305 14357TIP3 H199645 8.681 10.377 12.549 1.6820 0.5805 0.6445 14357TIP3 H299646 8.701 10.358 12.400 -1.8781 -0.4507 0.1980 14358TIP3 OH299647 9.436 4.582 9.006 -0.1991 0.2015 -0.2648 14358TIP3 H199648 9.488 4.659 8.981 2.0582 -1.0881 0.1947 14358TIP3 H299649 9.473 4.554 9.090 0.6438 -2.6751 -1.4674 14359TIP3 OH299650 11.372 7.660 13.365 -0.2943 0.2795 -0.2138 14359TIP3 H199651 11.396 7.720 13.435 1.0853 -1.4228 0.8683 14359TIP3 H299652 11.285 7.628 13.389 -0.8678 1.5058 -0.5983 14360TIP3 OH299653 6.725 7.351 4.176 -0.2345 -0.2165 0.0585 14360TIP3 H199654 6.662 7.399 4.230 -1.5681 -1.2835 -0.4974 14360TIP3 H299655 6.731 7.265 4.218 -1.2009 -1.0264 -1.3628 14361TIP3 OH299656 8.885 7.715 4.339 1.4121 0.0402 -0.4313 14361TIP3 H199657 8.880 7.620 4.353 0.5120 0.1494 0.0513 14361TIP3 H299658 8.909 7.751 4.424 -3.8393 0.6823 1.1237 14362TIP3 OH299659 8.082 1.667 1.293 0.5323 -0.8755 0.1625 14362TIP3 H199660 8.043 1.742 1.337 -1.5366 -1.7348 -0.0821 14362TIP3 H299661 8.015 1.599 1.298 0.9432 -1.6012 -2.6443 14363TIP3 OH299662 10.042 0.735 4.498 0.1917 -0.4930 -0.7008 14363TIP3 H199663 10.093 0.700 4.572 -0.2948 1.7020 0.7811 14363TIP3 H299664 10.089 0.815 4.473 -1.7751 0.9423 -0.0730 14364TIP3 OH299665 4.950 6.991 10.114 0.2049 0.4176 0.4129 14364TIP3 H199666 4.877 6.967 10.057 0.5779 1.4822 -0.5600 14364TIP3 H299667 4.975 6.909 10.157 -0.5294 -0.2886 -0.4561 14365TIP3 OH299668 4.638 11.251 11.437 -0.0641 0.2479 0.0487 14365TIP3 H199669 4.567 11.259 11.374 -1.1323 1.4673 1.3305 14365TIP3 H299670 4.602 11.199 11.509 1.3704 -1.7684 -0.6029 14366TIP3 OH299671 1.196 8.904 10.342 -0.5710 0.3004 0.4213 14366TIP3 H199672 1.168 8.980 10.394 -2.6599 -1.4447 2.0261 14366TIP3 H299673 1.261 8.860 10.396 0.5344 0.8152 -0.4474 14367TIP3 OH299674 6.642 1.702 4.093 -0.3406 -0.1122 0.7501 14367TIP3 H199675 6.702 1.699 4.168 -0.0662 -0.1110 0.5332 14367TIP3 H299676 6.694 1.743 4.024 -0.3770 -0.7172 0.3616 14368TIP3 OH299677 3.136 6.755 12.271 0.0273 0.3138 -0.0582 14368TIP3 H199678 3.101 6.667 12.283 -0.6836 0.6150 0.1074 14368TIP3 H299679 3.078 6.812 12.322 -1.0823 1.2159 -2.1910 14369TIP3 OH299680 0.377 7.739 1.054 0.5379 -0.2970 0.7882 14369TIP3 H199681 0.428 7.806 1.008 0.5686 -0.0232 1.2129 14369TIP3 H299682 0.386 7.762 1.147 1.9820 -1.8960 1.0746 14370TIP3 OH299683 3.613 8.871 10.286 0.2502 0.8510 0.0202 14370TIP3 H199684 3.578 8.902 10.369 -1.2195 -0.0205 -0.2474 14370TIP3 H299685 3.627 8.950 10.234 -1.6835 1.2228 0.0085 14371TIP3 OH299686 9.987 8.025 3.705 -0.1844 -0.2931 0.2883 14371TIP3 H199687 10.022 7.943 3.739 0.4493 -0.5689 -0.9620 14371TIP3 H299688 9.966 8.077 3.783 3.8568 0.2817 1.1961 14372TIP3 OH299689 9.282 8.666 10.044 -0.6433 0.0866 -0.1213 14372TIP3 H199690 9.235 8.608 10.104 -1.3335 1.0872 0.3391 14372TIP3 H299691 9.225 8.742 10.036 0.6060 1.0567 -0.0734 14373TIP3 OH299692 7.952 6.676 10.765 0.1715 0.2945 0.5316 14373TIP3 H199693 8.008 6.654 10.690 -0.2901 1.1963 -0.0882 14373TIP3 H299694 7.877 6.617 10.757 0.3047 0.1286 0.5013 14374TIP3 OH299695 5.304 5.027 2.882 0.1581 0.0955 -0.3375 14374TIP3 H199696 5.243 5.079 2.830 0.1907 2.0287 1.4279 14374TIP3 H299697 5.264 4.940 2.887 -2.7260 1.3869 1.1125 14375TIP3 OH299698 6.138 6.808 12.236 -0.1689 -0.2987 -0.3449 14375TIP3 H199699 6.125 6.772 12.148 0.2911 1.3577 -1.1225 14375TIP3 H299700 6.059 6.859 12.252 0.7845 1.4273 -0.8624 14376TIP3 OH299701 6.435 1.154 13.291 0.5583 0.0488 0.4484 14376TIP3 H199702 6.411 1.215 13.361 -0.7561 -0.4421 0.4492 14376TIP3 H299703 6.530 1.148 13.296 0.8196 2.6642 -0.0206 14377TIP3 OH299704 10.233 9.021 11.174 0.0845 -0.3894 -0.2372 14377TIP3 H199705 10.218 8.958 11.104 1.2817 -0.1773 -0.7192 14377TIP3 H299706 10.323 9.004 11.202 0.4436 1.0834 -0.3881 14378TIP3 OH299707 8.613 8.527 1.415 0.0220 -0.4971 0.1575 14378TIP3 H199708 8.539 8.542 1.358 -0.5345 1.2271 1.2551 14378TIP3 H299709 8.625 8.432 1.414 -1.2271 -0.6768 -1.2067 14379TIP3 OH299710 7.553 0.337 11.583 -0.0509 -0.2035 0.0793 14379TIP3 H199711 7.572 0.420 11.540 0.0386 -0.5740 -0.6236 14379TIP3 H299712 7.637 0.309 11.620 0.2319 -0.6072 -0.8267 14380TIP3 OH299713 1.430 9.434 8.867 -0.0552 0.0927 0.2604 14380TIP3 H199714 1.378 9.443 8.788 -0.8573 -0.8026 0.6624 14380TIP3 H299715 1.410 9.512 8.919 0.1976 0.5036 -0.2609 14381TIP3 OH299716 0.225 9.897 2.377 0.3181 0.0588 0.1888 14381TIP3 H199717 0.172 9.941 2.444 0.3547 -0.7974 0.7979 14381TIP3 H299718 0.191 9.930 2.294 -0.7008 0.0420 0.5901 14382TIP3 OH299719 5.029 1.102 10.314 0.0958 0.2555 0.3519 14382TIP3 H199720 5.120 1.128 10.328 0.1609 -0.2138 0.8322 14382TIP3 H299721 4.978 1.175 10.348 0.2864 0.8177 -0.5294 14383TIP3 OH299722 3.053 6.097 0.118 0.7284 -0.0149 0.2071 14383TIP3 H199723 3.108 6.056 0.051 1.7583 -0.4737 1.2987 14383TIP3 H299724 2.992 6.028 0.145 0.9962 -0.1437 0.4790 14384TIP3 OH299725 0.838 7.810 11.576 0.4577 -0.3178 -0.3876 14384TIP3 H199726 0.782 7.782 11.648 -0.9451 0.5236 -1.1036 14384TIP3 H299727 0.804 7.896 11.551 1.9361 0.1303 -1.0034 14385TIP3 OH299728 3.802 7.555 11.079 -0.1293 0.1461 0.1647 14385TIP3 H199729 3.749 7.634 11.081 0.4153 0.5328 -0.2803 14385TIP3 H299730 3.767 7.504 11.005 -1.2955 -0.6331 1.2029 14386TIP3 OH299731 4.851 1.651 10.052 -0.7964 -0.3523 -0.2035 14386TIP3 H199732 4.846 1.713 9.979 -1.6415 -0.4051 -0.1986 14386TIP3 H299733 4.936 1.669 10.093 -1.4534 1.5720 0.4588 14387TIP3 OH299734 3.492 6.957 12.138 -0.3600 -0.1031 0.0070 14387TIP3 H199735 3.490 6.998 12.052 -0.1018 1.6764 0.8049 14387TIP3 H299736 3.585 6.937 12.153 -0.3530 -0.0551 0.0279 14388TIP3 OH299737 5.868 0.826 10.062 -0.0259 -0.0489 -0.2741 14388TIP3 H199738 5.908 0.912 10.048 2.1163 -1.1857 -1.5604 14388TIP3 H299739 5.816 0.811 9.983 2.1531 -1.2057 -1.5825 14389TIP3 OH299740 5.431 8.793 12.162 0.0062 0.1817 -0.1331 14389TIP3 H199741 5.499 8.853 12.132 -1.1033 1.4695 -0.1532 14389TIP3 H299742 5.364 8.796 12.093 -1.5459 1.4591 1.3682 14390TIP3 OH299743 11.558 10.932 12.938 -0.6533 0.8062 -0.0878 14390TIP3 H199744 11.622 10.989 12.980 -0.4564 1.0024 -0.6496 14390TIP3 H299745 11.594 10.914 12.852 -1.0077 0.3266 -0.1432 14391TIP3 OH299746 2.046 1.420 11.106 -0.1476 -0.0897 0.3053 14391TIP3 H199747 2.075 1.473 11.180 -0.1126 -1.0861 1.0345 14391TIP3 H299748 2.027 1.334 11.145 1.8372 -1.2721 -1.1557 14392TIP3 OH299749 11.262 9.320 0.072 0.1034 0.1535 0.4549 14392TIP3 H199750 11.303 9.277 0.147 -0.8929 -0.6419 0.5634 14392TIP3 H299751 11.271 9.414 0.090 0.2233 -0.0260 1.3834 14393TIP3 OH299752 8.225 3.791 11.539 -0.0826 -0.1837 0.3184 14393TIP3 H199753 8.208 3.702 11.569 0.1990 -1.4511 -2.9422 14393TIP3 H299754 8.303 3.784 11.485 0.7152 2.3267 1.0203 14394TIP3 OH299755 4.024 7.839 8.088 0.4105 -0.2260 0.0913 14394TIP3 H199756 4.115 7.868 8.080 0.4130 -0.4762 -0.8815 14394TIP3 H299757 4.000 7.859 8.179 0.4772 2.6226 -0.4177 14395TIP3 OH299758 4.837 3.766 1.365 0.0044 0.0210 -0.1749 14395TIP3 H199759 4.792 3.843 1.399 1.2495 0.2826 0.9960 14395TIP3 H299760 4.827 3.772 1.270 -1.2938 0.7409 -0.0189 14396TIP3 OH299761 6.676 10.164 0.420 -0.0810 -0.4588 0.5775 14396TIP3 H199762 6.601 10.112 0.391 0.7758 -1.3042 -0.2096 14396TIP3 H299763 6.743 10.148 0.353 0.2851 1.4990 0.4353 14397TIP3 OH299764 1.508 2.596 2.463 0.2856 -0.3956 0.4202 14397TIP3 H199765 1.541 2.587 2.373 0.1265 -0.4669 0.3687 14397TIP3 H299766 1.478 2.687 2.468 0.7760 -0.2339 0.5660 14398TIP3 OH299767 6.291 3.060 11.585 0.4870 -0.0171 0.2790 14398TIP3 H199768 6.244 3.137 11.554 1.0829 0.1743 -0.1778 14398TIP3 H299769 6.344 3.033 11.510 0.0090 -1.0952 0.3117 14399TIP3 OH299770 3.759 11.034 0.553 -0.1302 -0.8167 -0.1550 14399TIP3 H199771 3.808 10.951 0.546 0.2921 -0.6312 0.4549 14399TIP3 H299772 3.772 11.076 0.469 -1.7388 -2.1035 -1.1076 14400TIP3 OH299773 5.265 3.095 12.283 0.7406 0.1110 0.3795 14400TIP3 H199774 5.241 3.047 12.362 -0.1390 1.6008 1.0455 14400TIP3 H299775 5.184 3.102 12.233 0.8219 1.0095 0.3560 14401TIP3 OH299776 8.926 11.572 12.972 0.1329 -0.3385 0.1279 14401TIP3 H199777 8.955 11.482 12.955 -1.7223 -1.1404 0.9136 14401TIP3 H299778 8.890 11.601 12.888 -1.5802 -1.3019 0.4867 14402TIP3 OH299779 7.066 10.848 8.128 0.2014 -0.0054 0.3131 14402TIP3 H199780 7.022 10.763 8.131 1.2233 -0.5330 0.8694 14402TIP3 H299781 7.006 10.908 8.172 -0.2969 -0.5551 0.3875 14403TIP3 OH299782 5.791 11.587 10.976 0.0495 0.6196 -0.3309 14403TIP3 H199783 5.748 11.665 10.940 -2.9140 0.2807 2.0740 14403TIP3 H299784 5.867 11.621 11.023 -1.5934 2.3016 1.3066 14404TIP3 OH299785 1.544 6.090 1.631 0.0262 0.4450 -0.1429 14404TIP3 H199786 1.617 6.050 1.584 -0.1137 1.8023 -1.5832 14404TIP3 H299787 1.582 6.124 1.712 0.5715 -0.5979 0.0502 14405TIP3 OH299788 4.751 2.665 4.659 0.4380 0.2856 0.5837 14405TIP3 H199789 4.846 2.656 4.651 0.4238 1.1868 -1.3765 14405TIP3 H299790 4.725 2.710 4.578 -1.8093 -1.0501 0.4832 14406TIP3 OH299791 0.148 1.724 11.781 -0.8186 -0.4345 -0.1058 14406TIP3 H199792 0.234 1.756 11.809 -0.0894 -1.3951 -1.1609 14406TIP3 H299793 0.122 1.662 11.850 -0.8317 0.0916 0.3750 14407TIP3 OH299794 2.567 0.872 0.852 0.1543 -0.2476 0.6237 14407TIP3 H199795 2.615 0.950 0.881 1.5045 -0.2845 -1.2736 14407TIP3 H299796 2.520 0.901 0.774 -1.4866 -0.7045 1.4052 14408TIP3 OH299797 5.888 8.046 0.669 -0.1665 -0.3725 -0.1290 14408TIP3 H199798 5.842 7.965 0.692 0.2733 -0.5007 0.3373 14408TIP3 H299799 5.955 8.018 0.606 0.7867 -0.5945 0.9548 14409TIP3 OH299800 8.550 3.664 1.659 -0.3609 -0.1993 0.6282 14409TIP3 H199801 8.580 3.630 1.743 -2.1870 -0.8386 1.0766 14409TIP3 H299802 8.539 3.587 1.604 -0.1637 0.1175 0.1410 14410TIP3 OH299803 2.278 7.503 8.598 -0.6348 0.3263 -0.1000 14410TIP3 H199804 2.246 7.568 8.536 2.0892 -1.4947 -3.7666 14410TIP3 H299805 2.233 7.422 8.575 0.5071 -0.4185 0.1870 14411TIP3 OH299806 4.185 11.159 11.684 -0.6614 -0.1500 0.0664 14411TIP3 H199807 4.248 11.206 11.629 -2.4454 -0.8215 -2.7616 14411TIP3 H299808 4.204 11.067 11.669 1.1653 -0.4814 3.5894 14412TIP3 OH299809 6.257 11.482 2.227 0.1151 0.2839 0.0541 14412TIP3 H199810 6.265 11.548 2.159 -3.9321 0.1520 -0.8486 14412TIP3 H299811 6.162 11.477 2.243 0.7041 -1.3113 4.1199 14413TIP3 OH299812 8.254 8.007 9.670 -0.1554 0.0172 0.6903 14413TIP3 H199813 8.313 8.081 9.660 1.8467 -1.6949 -1.4585 14413TIP3 H299814 8.302 7.945 9.724 0.1663 -1.4652 -1.1926 14414TIP3 OH299815 6.763 11.007 3.673 0.1681 -0.1227 0.0281 14414TIP3 H199816 6.730 11.071 3.737 -0.8750 0.8460 -1.4003 14414TIP3 H299817 6.820 11.058 3.616 -0.9294 -0.3469 -1.3308 14415TIP3 OH299818 8.266 6.885 0.139 0.3937 -1.1371 -0.0479 14415TIP3 H199819 8.267 6.935 0.058 -1.5896 -1.3330 -0.2527 14415TIP3 H299820 8.310 6.942 0.203 1.0809 -0.5571 -1.0113 14416TIP3 OH299821 0.801 11.119 10.077 -0.1164 1.1994 -0.3159 14416TIP3 H199822 0.822 11.064 10.001 0.1819 1.0220 -0.1066 14416TIP3 H299823 0.719 11.083 10.111 0.6570 0.1475 0.5018 14417TIP3 OH299824 9.642 10.639 3.827 0.0494 0.0739 -0.0548 14417TIP3 H199825 9.624 10.648 3.921 -0.9300 0.4534 -0.2554 14417TIP3 H299826 9.575 10.694 3.786 0.8640 0.4132 -0.9523 14418TIP3 OH299827 5.966 0.643 11.639 -0.2715 -0.4395 -0.1875 14418TIP3 H199828 6.059 0.621 11.626 -0.0880 -0.6484 1.2427 14418TIP3 H299829 5.943 0.696 11.564 1.3145 0.5064 -0.0481 14419TIP3 OH299830 9.231 8.211 0.113 -0.5402 0.5946 0.1453 14419TIP3 H199831 9.271 8.238 0.030 -2.8984 2.1747 -0.5714 14419TIP3 H299832 9.296 8.232 0.180 0.6857 0.9929 -1.1404 14420TIP3 OH299833 11.026 3.820 10.124 -0.3370 0.1809 -0.4357 14420TIP3 H199834 10.952 3.881 10.123 -1.7294 -1.4115 -1.9662 14420TIP3 H299835 11.031 3.792 10.215 -1.6098 0.3719 -0.2797 14421TIP3 OH299836 10.000 4.702 12.451 0.3076 -0.5460 0.1762 14421TIP3 H199837 9.964 4.773 12.504 0.4236 -1.0006 0.8721 14421TIP3 H299838 9.923 4.653 12.422 -0.0054 1.2958 -2.4598 14422TIP3 OH299839 8.196 6.149 13.150 0.1703 0.4985 -0.3090 14422TIP3 H199840 8.102 6.166 13.156 -0.1492 -1.2675 0.1282 14422TIP3 H299841 8.232 6.188 13.230 -0.4049 -0.0216 0.2221 14423TIP3 OH299842 6.317 8.468 2.641 0.3883 -0.3767 -0.5595 14423TIP3 H199843 6.311 8.402 2.710 0.8441 -0.3038 -0.4417 14423TIP3 H299844 6.367 8.425 2.571 0.4867 -0.2388 -0.5757 14424TIP3 OH299845 2.376 5.731 10.429 -0.5899 -0.0399 0.8161 14424TIP3 H199846 2.383 5.736 10.334 0.4289 1.5405 0.9371 14424TIP3 H299847 2.286 5.758 10.448 -0.7884 -0.3352 0.3218 14425TIP3 OH299848 11.358 8.686 11.534 0.3622 0.2737 -0.4931 14425TIP3 H199849 11.381 8.604 11.578 -2.3001 -0.0230 0.4899 14425TIP3 H299850 11.340 8.660 11.443 0.1375 -0.1182 -0.3395 14426TIP3 OH299851 7.656 1.042 1.029 -0.4700 0.4858 0.3868 14426TIP3 H199852 7.576 1.021 0.981 -0.6423 0.3695 0.7199 14426TIP3 H299853 7.639 1.127 1.068 -0.7743 0.0713 1.1809 14427TIP3 OH299854 5.062 10.638 10.599 0.0664 0.4180 0.4364 14427TIP3 H199855 5.036 10.592 10.678 -1.3038 -0.2962 -0.4018 14427TIP3 H299856 4.988 10.695 10.578 -0.7936 -1.3538 -1.7598 14428TIP3 OH299857 5.457 11.177 11.619 -0.1900 -0.1541 0.1466 14428TIP3 H199858 5.552 11.182 11.627 -0.2345 1.0128 0.1054 14428TIP3 H299859 5.435 11.087 11.646 0.7817 -0.0355 1.4056 14429TIP3 OH299860 2.998 4.684 12.837 0.1030 0.4048 -0.0885 14429TIP3 H199861 3.078 4.637 12.813 0.3068 0.2523 0.8323 14429TIP3 H299862 2.927 4.620 12.822 -0.1723 1.3175 -3.2493 14430TIP3 OH299863 8.221 4.422 11.118 0.2718 -0.4358 -0.3201 14430TIP3 H199864 8.311 4.402 11.094 0.6072 1.0538 -0.3822 14430TIP3 H299865 8.180 4.336 11.129 1.5021 -1.1397 -0.9700 14431TIP3 OH299866 7.360 9.674 11.035 -0.3672 0.1209 0.1022 14431TIP3 H199867 7.331 9.730 10.962 -0.4471 1.2009 0.9254 14431TIP3 H299868 7.406 9.734 11.093 -1.6442 -0.3828 1.7021 14432TIP3 OH299869 8.664 7.720 9.408 0.2998 -0.4593 -0.0617 14432TIP3 H199870 8.675 7.779 9.483 2.0442 -0.3687 -0.3435 14432TIP3 H299871 8.577 7.682 9.420 0.6696 -0.7395 2.2307 14433TIP3 OH299872 2.589 7.657 11.872 0.0815 0.4700 -0.4040 14433TIP3 H199873 2.669 7.650 11.819 -0.6935 1.3571 -1.7320 14433TIP3 H299874 2.551 7.569 11.869 1.3780 -0.1837 0.9107 14434TIP3 OH299875 8.940 6.428 10.461 0.1050 -0.2647 0.1105 14434TIP3 H199876 8.909 6.482 10.388 -0.1135 0.4156 0.6918 14434TIP3 H299877 8.916 6.478 10.539 2.2695 0.0833 0.6231 14435TIP3 OH299878 1.169 7.535 13.260 0.7218 -0.2256 0.2172 14435TIP3 H199879 1.241 7.593 13.286 1.4180 -1.2914 0.7973 14435TIP3 H299880 1.118 7.523 13.341 -0.5471 1.0824 -0.3544 14436TIP3 OH299881 7.372 5.387 10.576 -0.2262 -0.2252 -0.0303 14436TIP3 H199882 7.444 5.341 10.620 -1.3197 -0.7425 1.3078 14436TIP3 H299883 7.296 5.329 10.587 -1.0077 0.6076 -0.8110 14437TIP3 OH299884 0.243 8.928 0.911 0.1574 -0.1401 -0.5273 14437TIP3 H199885 0.187 8.989 0.864 0.4945 1.0079 0.5132 14437TIP3 H299886 0.332 8.954 0.888 0.3062 -0.1735 -0.0019 14438TIP3 OH299887 10.092 9.758 8.999 -0.1517 0.1924 0.6231 14438TIP3 H199888 10.174 9.808 8.999 -0.8558 1.3762 1.5177 14438TIP3 H299889 10.119 9.669 8.975 0.9642 1.1789 -2.1475 14439TIP3 OH299890 2.697 8.696 12.167 -0.0658 -0.1234 0.1567 14439TIP3 H199891 2.705 8.773 12.222 0.5758 0.1394 -0.2851 14439TIP3 H299892 2.648 8.633 12.219 0.0788 0.3083 0.8176 14440TIP3 OH299893 10.475 9.521 1.942 0.2693 0.2209 0.1990 14440TIP3 H199894 10.427 9.451 1.899 0.0324 0.0511 0.7296 14440TIP3 H299895 10.492 9.586 1.873 2.0924 -1.1609 -0.7450 14441TIP3 OH299896 7.047 4.811 1.216 0.3286 0.6094 -0.6557 14441TIP3 H199897 7.115 4.878 1.215 -0.0961 1.0369 -0.9942 14441TIP3 H299898 7.086 4.737 1.169 2.2947 -0.8981 2.9236 14442TIP3 OH299899 11.530 11.379 10.803 -0.5875 -0.1444 0.3392 14442TIP3 H199900 11.559 11.450 10.860 -1.1680 0.4007 -0.0202 14442TIP3 H299901 11.582 11.390 10.723 -1.7422 0.8446 -0.3123 14443TIP3 OH299902 7.006 4.598 12.838 0.3160 -0.0522 0.5963 14443TIP3 H199903 7.050 4.556 12.764 1.2844 -0.2359 1.2724 14443TIP3 H299904 7.071 4.602 12.907 -0.1661 1.3684 1.0063 14444TIP3 OH299905 2.824 6.758 9.373 0.0808 0.4172 -0.1191 14444TIP3 H199906 2.753 6.794 9.321 1.1416 2.0608 -0.5031 14444TIP3 H299907 2.781 6.703 9.438 -1.6656 2.2389 0.3739 14445TIP3 OH299908 0.734 7.807 8.807 -0.0569 -0.8503 -0.2573 14445TIP3 H199909 0.691 7.792 8.891 -1.0617 -2.2300 -0.9812 14445TIP3 H299910 0.669 7.854 8.755 0.6891 0.3170 -0.1723 14446TIP3 OH299911 8.991 0.112 3.085 -0.8831 0.0135 0.1281 14446TIP3 H199912 9.031 0.183 3.036 -0.8227 2.0920 2.9901 14446TIP3 H299913 8.897 0.126 3.075 -0.9010 1.5089 1.8876 14447TIP3 OH299914 1.094 10.145 1.287 -0.0643 0.1233 0.4061 14447TIP3 H199915 1.095 10.057 1.250 2.1868 0.1356 0.3142 14447TIP3 H299916 1.004 10.175 1.274 -1.2398 -2.5635 1.4841 14448TIP3 OH299917 5.580 9.294 9.742 -0.5318 -0.2097 0.6586 14448TIP3 H199918 5.486 9.309 9.743 -0.5272 -0.0735 -0.3459 14448TIP3 H299919 5.609 9.325 9.656 0.3473 -0.7233 0.7568 14449TIP3 OH299920 1.203 8.821 9.067 -0.8042 0.0186 0.0472 14449TIP3 H199921 1.258 8.759 9.114 -1.0655 -0.0083 0.3208 14449TIP3 H299922 1.262 8.860 9.002 0.2159 1.6852 1.8267 14450TIP3 OH299923 3.326 9.882 1.520 0.0333 -0.4138 0.2896 14450TIP3 H199924 3.278 9.920 1.446 -0.3574 0.8794 1.1598 14450TIP3 H299925 3.296 9.792 1.525 -0.0199 -0.4871 -1.0562 14451TIP3 OH299926 9.072 9.849 11.563 -0.2463 0.2214 -0.0656 14451TIP3 H199927 9.079 9.838 11.468 0.9513 -0.7907 0.1076 14451TIP3 H299928 9.050 9.761 11.595 1.5093 0.0295 0.7392 14452TIP3 OH299929 4.104 9.163 9.604 0.8907 -0.0361 0.2212 14452TIP3 H199930 4.152 9.136 9.526 3.3720 1.2146 1.2071 14452TIP3 H299931 4.098 9.258 9.596 0.6236 0.0425 1.2642 14453TIP3 OH299932 6.979 6.646 12.361 -0.3810 -0.3751 0.3848 14453TIP3 H199933 6.907 6.590 12.391 -1.1593 0.5280 0.2410 14453TIP3 H299934 6.944 6.735 12.366 0.2930 -0.0130 -0.9016 14454TIP3 OH299935 1.794 10.881 9.904 -0.0560 -0.1683 0.3231 14454TIP3 H199936 1.806 10.924 9.989 1.6643 -0.0623 0.0694 14454TIP3 H299937 1.849 10.802 9.909 0.7248 0.2647 -0.9574 14455TIP3 OH299938 7.106 5.978 9.002 -0.2088 0.0375 -0.3510 14455TIP3 H199939 7.167 5.976 9.076 0.9793 -0.7161 -1.3111 14455TIP3 H299940 7.059 6.061 9.011 0.6285 0.4120 0.6873 14456TIP3 OH299941 11.250 8.679 0.173 -0.9202 0.3010 0.0653 14456TIP3 H199942 11.207 8.736 0.237 -0.1850 -0.0143 0.8557 14456TIP3 H299943 11.341 8.678 0.200 -0.9780 -1.5825 0.3262 14457TIP3 OH299944 2.864 7.907 10.728 0.6380 0.4109 0.1160 14457TIP3 H199945 2.913 7.905 10.646 1.1367 -1.1836 0.4195 14457TIP3 H299946 2.828 7.819 10.737 -1.9270 1.3585 0.1586 14458TIP3 OH299947 5.882 5.011 1.432 -0.5125 -0.0667 -0.2810 14458TIP3 H199948 5.848 4.935 1.384 0.4883 -0.7798 0.1033 14458TIP3 H299949 5.807 5.040 1.484 -1.5028 0.4870 -1.9370 14459TIP3 OH299950 5.519 0.474 8.993 0.1987 0.3919 0.3982 14459TIP3 H199951 5.567 0.436 9.066 1.7253 -1.4629 -1.4655 14459TIP3 H299952 5.584 0.527 8.947 -0.1723 -0.1766 -0.8016 14460TIP3 OH299953 6.339 0.720 10.117 0.9536 -0.6360 -0.2375 14460TIP3 H199954 6.345 0.816 10.122 -1.0027 -0.5469 1.5931 14460TIP3 H299955 6.255 0.704 10.074 0.4349 -1.5059 1.0745 14461TIP3 OH299956 8.479 0.396 3.803 0.1806 0.4995 -0.3751 14461TIP3 H199957 8.494 0.445 3.722 -2.6906 2.1913 -0.0206 14461TIP3 H299958 8.522 0.447 3.871 2.7748 -1.0310 -0.7403 14462TIP3 OH299959 6.548 0.917 2.805 -0.0728 -0.7018 -0.2358 14462TIP3 H199960 6.470 0.966 2.830 -0.7550 -1.1030 -1.4914 14462TIP3 H299961 6.621 0.966 2.844 -0.8887 0.0344 0.4075 14463TIP3 OH299962 4.863 8.826 1.461 -0.1344 -0.0792 0.2891 14463TIP3 H199963 4.907 8.846 1.379 1.0114 2.4917 1.4123 14463TIP3 H299964 4.913 8.754 1.499 -0.3581 -0.9351 -0.9721 14464TIP3 OH299965 11.444 0.958 4.810 -0.0374 0.1609 0.0458 14464TIP3 H199966 11.447 0.862 4.820 1.2348 0.1182 -0.5676 14464TIP3 H299967 11.433 0.990 4.900 -3.1790 -0.5941 0.0422 14465TIP3 OH299968 7.309 10.707 9.956 -0.5513 -0.7570 -0.2768 14465TIP3 H199969 7.285 10.687 10.047 -0.0257 0.3516 0.1217 14465TIP3 H299970 7.391 10.757 9.964 -1.3170 0.7163 -1.2565 14466TIP3 OH299971 3.065 7.699 0.874 -0.1288 0.5532 0.4164 14466TIP3 H199972 3.111 7.616 0.883 -1.8231 -0.4686 0.1560 14466TIP3 H299973 3.052 7.709 0.780 0.4445 1.3443 0.4129 14467TIP3 OH299974 6.267 5.261 9.432 0.3285 0.0583 -0.3030 14467TIP3 H199975 6.309 5.265 9.346 -0.1956 0.3263 -0.5520 14467TIP3 H299976 6.339 5.243 9.493 0.4027 -2.2944 -1.0115 14468TIP3 OH299977 7.481 4.000 12.164 0.0366 0.4644 -0.1784 14468TIP3 H199978 7.443 4.083 12.136 -1.2888 0.2133 0.7967 14468TIP3 H299979 7.474 3.943 12.087 1.0473 1.2659 -0.8810 14469TIP3 OH299980 7.252 2.262 11.069 0.0153 -0.0271 -0.6610 14469TIP3 H199981 7.181 2.322 11.090 -0.8891 -1.0027 -0.8388 14469TIP3 H299982 7.330 2.304 11.104 -0.7424 0.7382 0.1573 14470TIP3 OH299983 1.196 9.766 0.615 -0.1198 0.0031 -0.6713 14470TIP3 H199984 1.181 9.828 0.686 -1.0003 0.8804 -1.5811 14470TIP3 H299985 1.265 9.708 0.647 0.1936 0.9891 0.4987 14471TIP3 OH299986 7.685 7.534 9.167 0.1702 0.3579 -0.3658 14471TIP3 H199987 7.711 7.442 9.155 -0.0661 0.1329 0.7653 14471TIP3 H299988 7.730 7.581 9.096 2.0091 -0.3208 0.2837 14472TIP3 OH299989 9.301 0.511 12.872 -0.2770 -0.1187 -0.1684 14472TIP3 H199990 9.382 0.544 12.913 -0.0654 0.1241 -0.7678 14472TIP3 H299991 9.236 0.578 12.893 -0.6055 -0.8558 1.2647 14473TIP3 OH299992 3.925 9.449 1.394 -0.0274 -0.5002 -0.1774 14473TIP3 H199993 3.967 9.534 1.382 1.5753 -1.0580 1.1484 14473TIP3 H299994 3.990 9.385 1.364 -0.9340 -1.3021 -0.5033 14474TIP3 OH299995 6.705 8.427 1.518 0.0867 0.1194 -0.5631 14474TIP3 H199996 6.709 8.504 1.575 -0.7039 -1.2580 1.4778 14474TIP3 H299997 6.745 8.357 1.570 0.1302 -1.0134 -2.0756 14475TIP3 OH299998 5.440 5.317 0.361 0.3016 -0.0805 0.1528 14475TIP3 H199999 5.390 5.396 0.381 -3.3132 -2.3492 0.9765 14475TIP3 H2 0 5.417 5.256 0.431 0.2121 -2.9782 -2.2375 14476TIP3 OH2 1 1.304 5.250 10.633 -0.5404 -0.0592 -0.8476 14476TIP3 H1 2 1.337 5.207 10.712 -1.2908 0.3694 -0.2887 14476TIP3 H2 3 1.212 5.225 10.629 -0.8929 1.1319 -0.7333 14477TIP3 OH2 4 3.634 0.791 4.525 -0.2670 -0.1452 0.0101 14477TIP3 H1 5 3.681 0.847 4.587 -0.3193 1.1793 -1.1124 14477TIP3 H2 6 3.657 0.702 4.551 1.7312 0.4339 0.3614 14478TIP3 OH2 7 2.712 1.814 12.163 -0.3581 0.0569 0.6849 14478TIP3 H1 8 2.759 1.850 12.239 1.0509 -0.0726 -0.0773 14478TIP3 H2 9 2.633 1.867 12.157 0.6151 1.6255 0.8864 14479TIP3 OH2 10 5.128 11.612 3.106 0.5682 0.4126 0.1502 14479TIP3 H1 11 5.121 11.555 3.182 1.5789 0.7018 0.4672 14479TIP3 H2 12 5.090 11.695 3.136 -1.2792 -0.1580 -0.4345 14480TIP3 OH2 13 10.563 9.110 9.884 -0.0524 0.4341 0.4584 14480TIP3 H1 14 10.593 9.096 9.795 2.3064 -0.7775 1.3763 14480TIP3 H2 15 10.591 9.199 9.906 1.2035 0.0021 0.6536 14481TIP3 OH2 16 7.704 10.817 13.551 0.0523 0.1691 -0.3786 14481TIP3 H1 17 7.781 10.779 13.594 -0.8317 -0.3230 0.8440 14481TIP3 H2 18 7.649 10.741 13.531 0.2864 0.4235 -2.1345 14482TIP3 OH2 19 6.990 2.536 10.540 -0.0969 -0.3508 0.0478 14482TIP3 H1 20 6.980 2.559 10.448 -0.5399 -0.2475 0.1190 14482TIP3 H2 21 7.008 2.620 10.584 0.8806 -0.5030 -0.0466 14483TIP3 OH2 22 2.738 8.784 12.751 -0.1047 -0.3296 0.0585 14483TIP3 H1 23 2.752 8.856 12.812 0.0873 0.8518 -1.3287 14483TIP3 H2 24 2.773 8.707 12.797 -0.1501 0.4705 1.4947 14484TIP3 OH2 25 6.028 11.562 11.126 0.2606 -0.0466 -0.4901 14484TIP3 H1 26 6.045 11.562 11.220 -0.0859 0.6258 -0.4282 14484TIP3 H2 27 5.999 11.472 11.107 0.0378 -0.0965 0.0921 14485TIP3 OH2 28 6.445 6.654 9.564 0.0764 -0.0926 -0.1117 14485TIP3 H1 29 6.487 6.592 9.505 -0.2187 -1.9400 1.4995 14485TIP3 H2 30 6.517 6.702 9.605 0.2837 1.1445 -1.8073 14486TIP3 OH2 31 7.844 5.304 12.428 -0.3635 0.1796 -0.0088 14486TIP3 H1 32 7.850 5.399 12.430 0.1256 0.3457 -3.3438 14486TIP3 H2 33 7.808 5.280 12.513 -2.5174 3.5032 0.1936 14487TIP3 OH2 34 9.898 11.422 10.795 -0.4664 -0.0173 -0.3979 14487TIP3 H1 35 9.887 11.412 10.890 0.3903 1.5648 -0.0979 14487TIP3 H2 36 9.934 11.338 10.767 0.2559 -0.1568 0.8639 14488TIP3 OH2 37 9.970 2.497 3.807 -0.0159 -0.3941 -0.1907 14488TIP3 H1 38 10.018 2.449 3.874 -0.7773 0.5302 1.0613 14488TIP3 H2 39 10.009 2.585 3.808 -1.5469 0.3234 0.7276 14489TIP3 OH2 40 0.421 10.565 12.918 0.5969 0.0507 -0.3159 14489TIP3 H1 41 0.457 10.479 12.895 -1.6417 -1.0953 0.1586 14489TIP3 H2 42 0.412 10.610 12.834 0.4834 -0.7565 -0.7514 14490TIP3 OH2 43 7.373 4.562 10.580 -0.7766 0.1717 0.4406 14490TIP3 H1 44 7.284 4.527 10.585 -1.1159 0.6319 -1.3958 14490TIP3 H2 45 7.419 4.502 10.522 0.1590 -0.1136 1.4491 14491TIP3 OH2 46 2.126 7.176 10.999 0.2995 -0.5821 0.3140 14491TIP3 H1 47 2.054 7.121 10.970 0.0316 0.9773 -2.2291 14491TIP3 H2 48 2.205 7.124 10.984 -0.1142 -1.4281 0.9819 14492TIP3 OH2 49 5.623 10.676 4.923 -0.1241 0.1299 -0.0403 14492TIP3 H1 50 5.712 10.702 4.900 -0.7572 2.5907 0.0145 14492TIP3 H2 51 5.626 10.662 5.018 0.2798 -0.1820 -0.0964 14493TIP3 OH2 52 8.924 7.609 2.786 -0.0768 0.1004 -0.2311 14493TIP3 H1 53 9.004 7.638 2.830 -0.1688 0.1380 -0.0865 14493TIP3 H2 54 8.938 7.515 2.771 -0.8181 -0.3584 1.6135 14494TIP3 OH2 55 2.054 2.094 12.482 0.0846 -0.9039 -0.0025 14494TIP3 H1 56 2.059 2.174 12.429 1.2442 1.4544 3.3284 14494TIP3 H2 57 1.965 2.095 12.517 0.0175 -1.2749 -0.1525 14495TIP3 OH2 58 3.660 8.020 10.092 0.1197 -0.6763 0.2680 14495TIP3 H1 59 3.730 7.990 10.150 1.1450 0.0815 -0.5246 14495TIP3 H2 60 3.635 7.942 10.042 0.9249 -0.8009 0.0439 14496TIP3 OH2 61 10.577 9.489 11.719 -0.0640 0.3689 0.2231 14496TIP3 H1 62 10.501 9.545 11.701 0.0271 0.5212 0.3193 14496TIP3 H2 63 10.605 9.514 11.806 -0.3579 -0.2101 0.4872 14497TIP3 OH2 64 3.863 11.537 3.581 -0.3377 -0.4525 -0.3146 14497TIP3 H1 65 3.862 11.461 3.522 -2.7053 -1.8943 1.3674 14497TIP3 H2 66 3.881 11.499 3.667 -0.1805 1.1142 0.3611 14498TIP3 OH2 67 2.663 7.325 12.494 0.0138 -0.1849 -0.1673 14498TIP3 H1 68 2.572 7.351 12.511 0.1437 -0.3642 0.8934 14498TIP3 H2 69 2.702 7.401 12.452 -0.6747 -0.1736 -0.8039 14499TIP3 OH2 70 10.483 4.178 0.617 -0.5295 -0.0469 -0.8862 14499TIP3 H1 71 10.407 4.120 0.624 0.2677 -0.9312 1.7543 14499TIP3 H2 72 10.506 4.176 0.524 -2.3276 -1.5975 -1.3642 14500TIP3 OH2 73 8.191 0.942 8.520 0.3755 0.0188 0.4810 14500TIP3 H1 74 8.255 1.013 8.516 0.0130 0.3123 -0.1845 14500TIP3 H2 75 8.237 0.871 8.566 0.5572 0.8546 1.6399 14501TIP3 OH2 76 5.728 8.938 0.786 0.5215 -0.0836 -0.2626 14501TIP3 H1 77 5.670 8.943 0.710 0.1440 -0.0461 0.0257 14501TIP3 H2 78 5.779 9.019 0.782 1.8014 -0.9041 -1.5004 14502TIP3 OH2 79 6.987 8.091 0.097 -0.2553 -0.3531 -0.1545 14502TIP3 H1 80 6.955 8.083 0.187 0.4342 3.6549 0.6537 14502TIP3 H2 81 7.050 8.020 0.088 1.2395 0.2902 3.3778 14503TIP3 OH2 82 0.718 7.788 10.569 -0.1464 0.2627 -0.0080 14503TIP3 H1 83 0.677 7.869 10.601 -1.3180 0.1818 -1.1780 14503TIP3 H2 84 0.812 7.802 10.580 -0.3313 1.7653 -0.1267 14504TIP3 OH2 85 0.549 0.441 9.868 0.0397 0.7160 -0.3634 14504TIP3 H1 86 0.549 0.527 9.827 -0.7218 0.8391 -0.1294 14504TIP3 H2 87 0.475 0.443 9.928 -0.0904 -0.1540 -0.4731 14505TIP3 OH2 88 1.092 10.664 3.301 0.4597 -0.6271 -0.3570 14505TIP3 H1 89 1.077 10.698 3.389 -1.0703 -0.7174 -0.5505 14505TIP3 H2 90 1.181 10.630 3.303 1.1212 1.0613 0.5857 14506TIP3 OH2 91 4.234 6.142 8.666 -0.1134 0.2990 0.2204 14506TIP3 H1 92 4.173 6.112 8.599 -0.1233 -0.2744 0.4816 14506TIP3 H2 93 4.320 6.115 8.634 0.0894 1.6175 -0.4346 14507TIP3 OH2 94 10.105 6.642 13.365 -0.4857 -0.0596 0.8579 14507TIP3 H1 95 10.061 6.610 13.286 -0.8904 0.5274 0.8454 14507TIP3 H2 96 10.158 6.567 13.394 -2.5089 -1.2714 1.6572 14508TIP3 OH2 97 4.840 8.863 9.238 0.0701 0.2328 -0.5064 14508TIP3 H1 98 4.745 8.871 9.234 0.0017 1.2508 1.6290 14508TIP3 H2 99 4.855 8.787 9.293 0.4863 0.3287 -0.4876 14509TIP3 OH2 100 8.540 11.118 9.594 -0.4008 0.0447 -0.1856 14509TIP3 H1 101 8.460 11.100 9.644 1.3937 -3.4202 1.8716 14509TIP3 H2 102 8.520 11.090 9.505 -2.4555 2.5997 -0.6395 14510TIP3 OH2 103 8.546 9.425 11.992 -0.2410 0.5013 0.0580 14510TIP3 H1 104 8.637 9.441 12.017 -0.2793 -0.6979 1.0371 14510TIP3 H2 105 8.550 9.407 11.898 0.3660 1.6225 -0.1442 14511TIP3 OH2 106 11.174 2.644 2.378 -0.3935 -0.3341 0.6748 14511TIP3 H1 107 11.198 2.717 2.320 0.6473 0.4801 2.0594 14511TIP3 H2 108 11.255 2.596 2.390 -0.1907 0.4382 2.6841 14512TIP3 OH2 109 3.577 7.836 12.537 -0.1065 -0.0690 -0.1421 14512TIP3 H1 110 3.601 7.748 12.568 0.2700 0.1361 0.1555 14512TIP3 H2 111 3.615 7.841 12.450 -1.4913 -0.7897 -0.8242 14513TIP3 OH2 112 8.040 6.896 11.700 -0.3682 -0.0942 0.0193 14513TIP3 H1 113 7.980 6.821 11.707 -1.2789 0.6784 0.7243 14513TIP3 H2 114 7.984 6.969 11.672 0.0225 0.8921 1.7039 14514TIP3 OH2 115 10.649 1.565 2.064 -0.1810 -0.1644 -0.0963 14514TIP3 H1 116 10.613 1.578 1.976 0.0093 -1.8780 -0.4713 14514TIP3 H2 117 10.736 1.604 2.061 -0.4991 0.5396 -0.3960 14515TIP3 OH2 118 6.676 4.705 8.901 0.3757 0.1535 -0.1046 14515TIP3 H1 119 6.738 4.710 8.828 0.3321 -0.1744 -0.1662 14515TIP3 H2 120 6.630 4.788 8.899 1.2798 0.6795 0.3604 14516TIP3 OH2 121 4.071 8.212 2.325 0.0050 0.3719 0.0375 14516TIP3 H1 122 4.015 8.284 2.297 -0.6375 1.0631 2.7389 14516TIP3 H2 123 4.083 8.227 2.419 3.2072 -0.8038 -0.0603 14517TIP3 OH2 124 8.570 3.119 13.064 0.4064 -0.2570 -0.7859 14517TIP3 H1 125 8.483 3.099 13.029 0.1667 -1.8843 0.5986 14517TIP3 H2 126 8.628 3.110 12.989 -0.5400 0.2729 -1.6120 14518TIP3 OH2 127 1.549 0.786 3.709 0.2475 0.4481 0.3569 14518TIP3 H1 128 1.632 0.817 3.673 -0.9059 0.8064 -2.1892 14518TIP3 H2 129 1.561 0.691 3.717 1.1235 0.5777 0.7206 14519TIP3 OH2 130 8.307 7.500 9.335 -0.4588 -0.2591 0.3055 14519TIP3 H1 131 8.274 7.428 9.387 0.2052 -0.0787 0.9941 14519TIP3 H2 132 8.229 7.552 9.314 -0.8486 -0.8178 0.3529 14520TIP3 OH2 133 9.452 6.495 12.184 0.4589 -0.3882 0.4834 14520TIP3 H1 134 9.479 6.510 12.274 -1.5447 0.5586 0.9821 14520TIP3 H2 135 9.454 6.399 12.174 -2.0957 -0.7604 2.5247 14521TIP3 OH2 136 2.119 3.371 1.617 0.1420 -0.4543 -0.0806 14521TIP3 H1 137 2.035 3.359 1.662 1.1232 -3.1474 1.2545 14521TIP3 H2 138 2.144 3.462 1.636 -1.7232 -0.0651 0.7470 14522TIP3 OH2 139 10.547 3.581 12.039 0.0515 -0.0198 0.3170 14522TIP3 H1 140 10.457 3.595 12.008 0.4661 -1.4516 -1.7411 14522TIP3 H2 141 10.537 3.525 12.117 -0.8127 -1.6274 -0.8848 14523TIP3 OH2 142 8.459 2.281 12.401 -0.6773 0.5919 -0.0384 14523TIP3 H1 143 8.411 2.255 12.479 -0.7305 -1.4595 -0.6798 14523TIP3 H2 144 8.549 2.253 12.417 -0.3229 1.6956 -0.0436 14524TIP3 OH2 145 9.236 5.671 8.453 -0.1800 -0.1413 0.3896 14524TIP3 H1 146 9.179 5.692 8.526 -2.6528 -0.1115 -1.4002 14524TIP3 H2 147 9.221 5.742 8.390 0.6138 -0.9918 -0.8016 14525TIP3 OH2 148 2.262 6.674 1.050 -0.0402 0.1094 -0.2242 14525TIP3 H1 149 2.311 6.738 0.998 -1.0945 1.9605 0.9148 14525TIP3 H2 150 2.307 6.672 1.134 -2.0227 2.2392 1.0331 14526TIP3 OH2 151 0.836 0.378 1.863 0.5798 -0.0790 0.1314 14526TIP3 H1 152 0.810 0.415 1.778 4.3907 1.1643 -0.7199 14526TIP3 H2 153 0.787 0.297 1.870 -2.0757 1.2105 -1.8309 14527TIP3 OH2 154 3.571 8.363 8.557 -0.7103 -0.2470 0.1975 14527TIP3 H1 155 3.646 8.402 8.511 -1.2653 0.8140 0.1675 14527TIP3 H2 156 3.600 8.274 8.578 1.0028 0.4895 1.1983 14528TIP3 OH2 157 9.293 9.890 11.175 -0.1716 0.1525 0.1423 14528TIP3 H1 158 9.371 9.928 11.214 0.2533 -0.9940 0.4268 14528TIP3 H2 159 9.323 9.850 11.094 -0.0452 -2.0014 1.1767 14529TIP3 OH2 160 3.083 7.949 13.522 1.0477 0.2846 -0.0164 14529TIP3 H1 161 3.095 7.869 13.471 0.5318 0.2147 -0.0339 14529TIP3 H2 162 3.049 8.013 13.460 -2.0817 -0.5186 0.7031 14530TIP3 OH2 163 2.996 5.022 12.657 0.6961 0.0141 0.2231 14530TIP3 H1 164 2.905 5.045 12.673 -0.0609 -0.5744 -2.6897 14530TIP3 H2 165 2.992 4.940 12.607 2.8050 -0.0214 0.0242 14531TIP3 OH2 166 2.039 2.576 2.792 -0.1766 0.3693 0.0477 14531TIP3 H1 167 2.086 2.583 2.875 0.1162 0.7084 -0.1468 14531TIP3 H2 168 2.085 2.507 2.744 -0.0723 0.4797 -0.0118 14532TIP3 OH2 169 7.118 7.021 10.943 0.4156 0.5017 0.6462 14532TIP3 H1 170 7.145 7.012 10.852 1.5983 -1.4165 1.1334 14532TIP3 H2 171 7.026 6.995 10.943 -0.0383 2.0190 -0.2175 14533TIP3 OH2 172 2.486 2.944 1.264 -0.1122 -0.2755 0.0964 14533TIP3 H1 173 2.555 2.890 1.226 -1.6455 -0.8480 -2.1119 14533TIP3 H2 174 2.412 2.884 1.275 -0.7421 0.6244 1.0086 14534TIP3 OH2 175 10.508 6.253 11.660 -0.0551 0.0180 0.2254 14534TIP3 H1 176 10.486 6.332 11.611 2.3717 0.4704 -0.2478 14534TIP3 H2 177 10.583 6.216 11.614 0.0614 -1.5182 1.5457 14535TIP3 OH2 178 10.957 11.463 10.043 -0.1534 0.1181 -0.3053 14535TIP3 H1 179 11.035 11.511 10.070 0.0328 -1.0197 1.2840 14535TIP3 H2 180 10.894 11.478 10.113 -0.9663 0.0955 -1.0220 14536TIP3 OH2 181 5.658 5.843 11.292 0.2225 0.4200 -0.3270 14536TIP3 H1 182 5.576 5.807 11.328 -1.0199 3.1743 -0.1655 14536TIP3 H2 183 5.725 5.818 11.357 -0.9170 0.1926 0.8161 14537TIP3 OH2 184 2.179 10.996 13.092 -0.0376 -0.0582 -0.0745 14537TIP3 H1 185 2.088 10.973 13.114 -0.5135 0.0957 -1.7312 14537TIP3 H2 186 2.208 11.051 13.165 -1.1851 -0.3119 0.6087 14538TIP3 OH2 187 3.390 1.581 3.286 -0.3134 0.6790 0.5188 14538TIP3 H1 188 3.481 1.603 3.266 -0.0951 0.1098 0.8863 14538TIP3 H2 189 3.341 1.661 3.264 0.4030 1.3545 1.3045 14539TIP3 OH2 190 6.308 11.269 9.016 0.0495 -0.0471 -0.3754 14539TIP3 H1 191 6.321 11.174 9.012 -2.7502 -0.5907 0.9261 14539TIP3 H2 192 6.253 11.290 8.941 1.7497 0.8539 -1.4408 14540TIP3 OH2 193 10.259 6.529 8.694 0.2353 -0.5194 0.0364 14540TIP3 H1 194 10.206 6.452 8.714 -0.5977 -0.1615 -0.7355 14540TIP3 H2 195 10.197 6.592 8.657 0.4604 1.3243 2.5565 14541TIP3 OH2 196 3.593 7.183 10.096 -0.2773 0.0317 -0.0577 14541TIP3 H1 197 3.599 7.088 10.104 2.9757 0.0229 -0.9539 14541TIP3 H2 198 3.602 7.200 10.002 -0.4339 1.2427 0.1294 14542TIP3 OH2 199 7.297 2.304 12.236 0.2127 -0.6734 -0.3086 14542TIP3 H1 200 7.255 2.289 12.152 1.6798 -0.0904 -1.1695 14542TIP3 H2 201 7.384 2.265 12.228 1.5117 2.0128 -0.1781 14543TIP3 OH2 202 8.741 9.932 9.209 -0.4079 -0.5487 0.1250 14543TIP3 H1 203 8.810 9.868 9.192 -0.3254 -0.7067 0.9913 14543TIP3 H2 204 8.769 9.976 9.289 -0.7150 0.2308 -0.1860 14544TIP3 OH2 205 4.707 10.729 4.295 -0.4210 -0.3633 0.4872 14544TIP3 H1 206 4.795 10.726 4.259 0.1777 1.9001 1.5955 14544TIP3 H2 207 4.656 10.780 4.231 -0.1979 0.7401 1.1668 14545TIP3 OH2 208 6.178 0.956 2.580 0.1686 -0.1293 0.1686 14545TIP3 H1 209 6.144 0.868 2.595 0.9463 -0.4674 0.0292 14545TIP3 H2 210 6.107 1.015 2.606 -0.5653 -0.8078 -0.2673 14546TIP3 OH2 211 5.926 1.768 11.880 0.0542 0.5351 -0.0578 14546TIP3 H1 212 5.880 1.796 11.801 1.5205 0.3399 -1.0408 14546TIP3 H2 213 5.913 1.839 11.942 1.1571 2.0654 -1.4602 14547TIP3 OH2 214 7.920 6.572 13.107 0.0365 0.3812 -0.2815 14547TIP3 H1 215 7.940 6.622 13.187 -0.8071 0.5355 -0.1515 14547TIP3 H2 216 7.978 6.497 13.111 0.0132 0.3903 0.4883 14548TIP3 OH2 217 2.460 6.828 13.527 0.0684 -0.0335 -0.2624 14548TIP3 H1 218 2.495 6.832 13.438 -0.9973 -1.1766 -0.7840 14548TIP3 H2 219 2.368 6.853 13.517 -0.2894 -1.0370 0.3485 14549TIP3 OH2 220 4.928 6.878 3.550 0.4540 -0.0996 -0.0267 14549TIP3 H1 221 4.993 6.919 3.493 0.0448 1.0088 0.2793 14549TIP3 H2 222 4.943 6.917 3.636 -1.3427 1.0740 -0.1895 14550TIP3 OH2 223 11.446 2.410 9.702 0.0192 -0.6945 0.4571 14550TIP3 H1 224 11.408 2.356 9.772 -2.0673 1.7947 1.3976 14550TIP3 H2 225 11.486 2.484 9.747 -2.7939 1.8425 -0.8099 14551TIP3 OH2 226 9.319 6.021 12.879 -0.4880 -0.4481 -0.1186 14551TIP3 H1 227 9.241 5.970 12.901 -2.2798 1.2342 -2.0584 14551TIP3 H2 228 9.369 5.965 12.820 -1.3960 -0.7618 -0.6179 14552TIP3 OH2 229 8.506 10.001 0.076 0.1340 -0.5841 -0.1667 14552TIP3 H1 230 8.554 10.056 0.016 -0.1390 -0.0666 0.0809 14552TIP3 H2 231 8.513 9.913 0.039 1.4154 -0.5578 -0.0374 14553TIP3 OH2 232 6.850 6.320 11.458 -0.1649 0.2571 -0.3066 14553TIP3 H1 233 6.913 6.391 11.464 0.2438 -0.1133 -0.1702 14553TIP3 H2 234 6.811 6.330 11.371 0.2924 0.3128 -0.5092 14554TIP3 OH2 235 9.377 8.083 9.515 -0.2999 -0.1034 -0.6733 14554TIP3 H1 236 9.424 8.165 9.531 -1.4470 0.5257 -0.4800 14554TIP3 H2 237 9.441 8.027 9.471 0.4638 0.9194 -0.8817 14555TIP3 OH2 238 7.182 4.470 10.042 -0.3910 -0.1653 -0.1105 14555TIP3 H1 239 7.174 4.545 10.102 -0.4447 1.0851 -1.6158 14555TIP3 H2 240 7.092 4.437 10.034 -0.4613 -0.0389 0.1275 14556TIP3 OH2 241 9.877 2.573 8.522 0.5726 0.0794 0.5442 14556TIP3 H1 242 9.903 2.662 8.500 1.2236 -0.3894 -0.6956 14556TIP3 H2 243 9.789 2.563 8.484 -0.4017 0.8100 2.4498 14557TIP3 OH2 244 5.842 0.473 9.150 -0.3580 0.3028 -0.3440 14557TIP3 H1 245 5.851 0.427 9.067 -0.0610 -0.1118 -0.0858 14557TIP3 H2 246 5.750 0.461 9.175 -0.7034 1.2785 -1.1007 14558TIP3 OH2 247 9.758 4.106 8.398 0.1589 -0.8783 0.3612 14558TIP3 H1 248 9.809 4.158 8.460 0.6076 -1.2345 0.2989 14558TIP3 H2 249 9.812 4.028 8.383 0.2389 -0.6204 -0.7761 14559TIP3 OH2 250 9.627 4.716 3.669 -0.5155 -0.1730 0.1326 14559TIP3 H1 251 9.546 4.762 3.648 0.3172 1.8831 1.1125 14559TIP3 H2 252 9.602 4.625 3.678 -2.0674 -0.2098 -3.0892 14560TIP3 OH2 253 6.855 11.240 10.738 -0.4964 -0.4369 0.3933 14560TIP3 H1 254 6.789 11.177 10.768 -0.2726 -1.0093 -0.2916 14560TIP3 H2 255 6.839 11.318 10.791 -0.3846 -1.2682 1.7163 14561TIP3 OH2 256 11.040 9.901 2.901 0.2809 0.2394 0.2606 14561TIP3 H1 257 11.086 9.979 2.871 0.2919 0.4451 0.8098 14561TIP3 H2 258 11.109 9.835 2.913 0.2619 0.1192 -0.2805 14562TIP3 OH2 259 5.144 9.489 8.525 0.3836 -0.3394 0.1133 14562TIP3 H1 260 5.183 9.560 8.577 0.8543 0.0358 -0.7340 14562TIP3 H2 261 5.106 9.430 8.591 2.0935 -0.5599 0.9857 14563TIP3 OH2 262 4.241 10.627 11.112 0.0506 -0.1804 -0.6972 14563TIP3 H1 263 4.194 10.588 11.185 0.6734 0.5009 0.0850 14563TIP3 H2 264 4.255 10.554 11.051 -0.4730 -0.7564 -0.1425 14564TIP3 OH2 265 11.207 11.287 12.277 0.0020 -0.1258 -0.1571 14564TIP3 H1 266 11.216 11.252 12.365 -0.0332 -2.5775 -1.0381 14564TIP3 H2 267 11.283 11.253 12.229 -1.7091 -1.8383 -1.8803 14565TIP3 OH2 268 8.879 4.482 10.031 -0.3398 0.5168 0.5799 14565TIP3 H1 269 8.789 4.453 10.015 -0.1701 0.3881 -0.1846 14565TIP3 H2 270 8.872 4.576 10.045 -0.5665 0.5561 0.2216 14566TIP3 OH2 271 9.029 9.232 12.545 -0.3784 0.1830 0.0636 14566TIP3 H1 272 9.107 9.206 12.497 -0.1442 1.1736 -0.1189 14566TIP3 H2 273 9.021 9.326 12.528 -3.1926 -0.3196 -2.2402 14567TIP3 OH2 274 5.736 8.357 13.155 -1.0234 -0.3746 -0.4046 14567TIP3 H1 275 5.661 8.309 13.119 -1.9071 1.5709 -1.3225 14567TIP3 H2 276 5.698 8.438 13.188 0.3828 -0.3532 1.2804 14568TIP3 OH2 277 3.553 6.184 10.580 0.1733 -0.1466 -0.3486 14568TIP3 H1 278 3.612 6.249 10.616 1.1266 -0.2634 -1.6083 14568TIP3 H2 279 3.599 6.150 10.503 -0.8266 -1.4341 -0.4186 14569TIP3 OH2 280 2.610 6.588 9.147 -0.2644 -0.4363 -0.1805 14569TIP3 H1 281 2.605 6.679 9.176 1.2067 -0.0540 -1.0490 14569TIP3 H2 282 2.526 6.550 9.173 -1.0299 1.2426 -0.0742 14570TIP3 OH2 283 10.680 9.053 11.654 0.5848 -0.6341 0.2057 14570TIP3 H1 284 10.730 9.078 11.731 -0.4001 1.5541 0.2275 14570TIP3 H2 285 10.595 9.096 11.666 -0.7136 -2.8152 -0.6280 14571TIP3 OH2 286 0.800 6.915 8.685 -0.3447 -0.3849 0.1797 14571TIP3 H1 287 0.786 6.975 8.758 -1.5109 -0.4150 0.0011 14571TIP3 H2 288 0.828 6.971 8.613 -0.7599 -0.1367 0.2064 14572TIP3 OH2 289 11.512 4.072 2.006 0.1367 0.2873 -1.0229 14572TIP3 H1 290 11.563 4.095 1.928 -0.7456 -0.7907 -1.9520 14572TIP3 H2 291 11.471 3.989 1.984 -0.9902 0.4947 0.1963 14573TIP3 OH2 292 0.617 6.842 9.184 0.6526 0.2678 -0.0695 14573TIP3 H1 293 0.546 6.903 9.206 0.3678 -0.3831 0.8461 14573TIP3 H2 294 0.576 6.777 9.127 1.2151 1.5226 -2.0074 14574TIP3 OH2 295 5.622 5.045 8.172 -0.3285 0.2491 0.3177 14574TIP3 H1 296 5.696 5.093 8.135 -0.6840 -0.7445 -1.8620 14574TIP3 H2 297 5.662 4.972 8.218 0.1042 -0.7607 -1.5522 14575TIP3 OH2 298 3.537 7.241 12.936 -0.6076 0.3480 0.2997 14575TIP3 H1 299 3.583 7.295 13.000 0.8446 -0.3672 -0.1138 14575TIP3 H2 300 3.457 7.214 12.981 0.7322 -0.7810 2.1646 14576TIP3 OH2 301 8.312 9.422 10.509 0.0460 0.0176 0.4269 14576TIP3 H1 302 8.362 9.479 10.567 1.3626 -1.5125 0.8802 14576TIP3 H2 303 8.329 9.456 10.421 -1.4074 1.9352 0.8197 14577TIP3 OH2 304 6.542 0.292 1.447 -0.9716 0.2102 -0.4920 14577TIP3 H1 305 6.491 0.372 1.460 -0.9277 0.3673 -1.2440 14577TIP3 H2 306 6.477 0.226 1.421 -1.0849 -0.1477 0.6234 14578TIP3 OH2 307 9.176 3.098 11.585 0.1250 0.4043 -0.0099 14578TIP3 H1 308 9.228 3.076 11.507 1.9257 3.9746 -0.0372 14578TIP3 H2 309 9.103 3.150 11.551 -1.9350 -2.1021 0.3343 14579TIP3 OH2 310 0.800 1.350 11.058 -0.2330 -0.1841 -0.1203 14579TIP3 H1 311 0.816 1.393 11.141 1.5017 0.4415 -0.7388 14579TIP3 H2 312 0.824 1.258 11.073 1.7334 0.2471 -0.3304 14580TIP3 OH2 313 3.339 10.958 2.832 0.0636 -0.4571 -1.1042 14580TIP3 H1 314 3.325 11.048 2.861 0.3152 -1.0600 1.0424 14580TIP3 H2 315 3.258 10.933 2.788 -1.3619 -0.2420 1.2539 14581TIP3 OH2 316 5.292 11.166 13.223 0.0666 -0.2861 -0.3283 14581TIP3 H1 317 5.219 11.105 13.213 -0.5543 0.3410 0.2964 14581TIP3 H2 318 5.367 11.111 13.244 0.1929 -1.1268 -2.6449 14582TIP3 OH2 319 5.810 4.049 10.760 -0.2419 -0.0601 0.0827 14582TIP3 H1 320 5.720 4.077 10.741 0.3137 0.6216 -1.7398 14582TIP3 H2 321 5.854 4.127 10.792 -0.3640 -0.4807 1.3275 14583TIP3 OH2 322 10.936 7.415 13.322 0.2763 -0.4256 -0.2566 14583TIP3 H1 323 10.900 7.492 13.280 0.6320 -0.0098 0.1918 14583TIP3 H2 324 10.907 7.342 13.267 -1.2586 -0.1192 0.0805 14584TIP3 OH2 325 4.950 8.830 8.666 -0.2848 0.4770 -0.3707 14584TIP3 H1 326 4.949 8.745 8.711 -0.6402 0.6401 -0.0643 14584TIP3 H2 327 5.041 8.858 8.668 -0.5847 1.5337 2.2561 14585TIP3 OH2 328 11.450 9.331 1.934 -0.6129 -0.5252 0.6206 14585TIP3 H1 329 11.362 9.360 1.958 -1.6867 -0.6072 -2.6417 14585TIP3 H2 330 11.443 9.236 1.925 -0.0570 -0.5883 0.8395 14586TIP3 OH2 331 7.529 11.430 10.824 0.1381 0.6213 -0.6042 14586TIP3 H1 332 7.448 11.379 10.823 -0.7482 1.9152 0.7406 14586TIP3 H2 333 7.593 11.375 10.778 -1.2461 -0.8348 -0.8740 14587TIP3 OH2 334 6.388 10.612 9.846 -0.5832 0.2686 -0.9006 14587TIP3 H1 335 6.318 10.670 9.818 -1.7494 -0.4735 0.3591 14587TIP3 H2 336 6.419 10.649 9.929 -1.3989 -0.9051 -0.0377 14588TIP3 OH2 337 6.051 1.279 1.384 -0.0354 -0.3601 -0.0129 14588TIP3 H1 338 5.993 1.314 1.452 0.4177 -0.7914 0.6036 14588TIP3 H2 339 6.001 1.207 1.346 0.5221 -1.4892 1.3030 14589TIP3 OH2 340 5.794 7.415 1.186 0.3104 0.3610 -0.3936 14589TIP3 H1 341 5.884 7.397 1.156 0.2012 -0.2323 -0.3767 14589TIP3 H2 342 5.741 7.347 1.144 -0.1577 0.8041 -0.5281 14590TIP3 OH2 343 7.888 10.014 2.227 0.0227 0.7421 -0.1841 14590TIP3 H1 344 7.877 10.046 2.137 3.3857 0.1938 -0.9260 14590TIP3 H2 345 7.902 9.920 2.218 1.0146 0.7760 0.8246 14591TIP3 OH2 346 6.337 7.500 0.600 -0.2034 0.2283 -0.1736 14591TIP3 H1 347 6.312 7.417 0.561 0.0489 0.3363 -0.5770 14591TIP3 H2 348 6.286 7.506 0.681 0.5495 -0.7997 0.3910 14592TIP3 OH2 349 8.884 9.365 2.834 -0.4169 -0.1885 -0.1970 14592TIP3 H1 350 8.958 9.308 2.855 -0.2286 -0.1744 -0.7938 14592TIP3 H2 351 8.816 9.306 2.803 -0.9411 -0.2791 1.0672 14593TIP3 OH2 352 7.816 3.107 11.724 0.5378 -0.0407 -0.1109 14593TIP3 H1 353 7.788 3.105 11.816 0.0175 -0.6908 -0.2805 14593TIP3 H2 354 7.846 3.018 11.706 0.9376 0.1676 -0.4859 14594TIP3 OH2 355 9.754 7.115 11.711 0.1855 -0.3029 -0.5604 14594TIP3 H1 356 9.775 7.046 11.648 0.3193 -2.2689 1.4951 14594TIP3 H2 357 9.800 7.089 11.791 1.0594 2.7557 0.0469 14595TIP3 OH2 358 5.002 10.758 10.206 -0.5170 -1.0138 0.5115 14595TIP3 H1 359 4.975 10.671 10.178 1.4255 -0.7717 -2.6489 14595TIP3 H2 360 5.078 10.743 10.262 -0.5338 -1.3813 0.4366 14596TIP3 OH2 361 7.448 0.297 9.530 0.2431 0.6368 -0.3348 14596TIP3 H1 362 7.377 0.328 9.475 -1.0666 -1.0260 0.3378 14596TIP3 H2 363 7.506 0.249 9.470 0.1903 1.0143 -0.6886 14597TIP3 OH2 364 5.075 6.580 9.314 -0.2789 -0.2401 0.4499 14597TIP3 H1 365 5.144 6.643 9.332 -0.2095 -0.1454 -0.1195 14597TIP3 H2 366 5.001 6.633 9.284 -0.5093 -0.3612 0.8047 14598TIP3 OH2 367 9.552 3.305 0.375 0.2978 0.2654 0.5106 14598TIP3 H1 368 9.631 3.313 0.321 0.0027 -2.0588 -0.3460 14598TIP3 H2 369 9.571 3.233 0.434 -0.9488 0.1200 0.7537 14599TIP3 OH2 370 1.703 3.754 2.909 -0.2946 0.4886 0.1070 14599TIP3 H1 371 1.767 3.777 2.976 0.6086 -2.2045 0.2957 14599TIP3 H2 372 1.750 3.767 2.826 0.2041 -0.5692 0.2093 14600TIP3 OH2 373 2.231 7.670 4.643 0.2374 -0.4875 0.0281 14600TIP3 H1 374 2.161 7.688 4.580 -0.5711 0.0747 1.0361 14600TIP3 H2 375 2.201 7.713 4.724 1.7351 -0.2770 0.4985 14601TIP3 OH2 376 3.753 10.864 8.629 -0.2827 0.0237 0.0623 14601TIP3 H1 377 3.707 10.881 8.547 -2.7381 -0.5528 1.2241 14601TIP3 H2 378 3.724 10.934 8.688 1.7728 0.6765 0.3875 14602TIP3 OH2 379 4.388 4.090 0.174 0.0360 -0.4024 0.4539 14602TIP3 H1 380 4.470 4.061 0.215 -0.2149 -0.7496 0.7166 14602TIP3 H2 381 4.405 4.182 0.150 0.0015 0.0057 1.8760 14603TIP3 OH2 382 3.125 9.926 12.750 0.0208 -0.0727 -0.3994 14603TIP3 H1 383 3.104 9.996 12.688 -0.3548 -0.3827 -0.6300 14603TIP3 H2 384 3.119 9.846 12.698 0.7965 -0.2555 -0.2278 14604TIP3 OH2 385 8.001 4.586 12.224 0.3009 0.1907 0.5822 14604TIP3 H1 386 7.966 4.665 12.183 1.7226 1.3212 1.4518 14604TIP3 H2 387 7.983 4.516 12.161 -0.4707 1.2966 -0.4743 14605TIP3 OH2 388 6.929 10.740 8.406 0.1213 0.0518 0.3712 14605TIP3 H1 389 6.894 10.667 8.355 2.6158 -0.0555 -1.3755 14605TIP3 H2 390 6.899 10.818 8.360 -0.5668 0.0801 0.8519 14606TIP3 OH2 391 8.199 2.550 9.782 -0.2208 0.1171 0.3650 14606TIP3 H1 392 8.278 2.593 9.814 -0.7279 0.5177 1.1080 14606TIP3 H2 393 8.129 2.585 9.837 -1.4280 2.1062 -2.2631 14607TIP3 OH2 394 4.896 10.954 8.632 0.0949 -0.9506 0.5204 14607TIP3 H1 395 4.989 10.946 8.611 0.1847 0.6180 0.1811 14607TIP3 H2 396 4.863 10.864 8.630 1.4551 -1.4670 -0.0429 14608TIP3 OH2 397 7.223 4.059 0.565 -0.8757 0.4752 -0.2280 14608TIP3 H1 398 7.144 4.067 0.618 0.5608 1.8607 1.8879 14608TIP3 H2 399 7.285 4.120 0.605 1.0245 0.0264 -2.2690 14609TIP3 OH2 400 2.613 8.507 10.673 -0.2402 0.0202 0.2058 14609TIP3 H1 401 2.654 8.441 10.617 1.1922 0.8534 0.2282 14609TIP3 H2 402 2.686 8.550 10.717 -1.1679 1.3129 0.5410 14610TIP3 OH2 403 9.352 4.738 3.225 0.1944 0.3877 0.2532 14610TIP3 H1 404 9.296 4.727 3.148 0.4169 -1.2664 0.2770 14610TIP3 H2 405 9.401 4.818 3.208 0.7536 -0.3023 -1.6910 14611TIP3 OH2 406 4.263 6.312 11.966 0.1414 -0.3780 0.6994 14611TIP3 H1 407 4.211 6.292 11.888 0.7630 0.1185 0.1478 14611TIP3 H2 408 4.243 6.403 11.985 1.3974 0.0632 0.0079 14612TIP3 OH2 409 10.767 1.895 2.267 0.1814 0.1155 0.3544 14612TIP3 H1 410 10.804 1.808 2.282 2.9861 0.7777 -1.7841 14612TIP3 H2 411 10.757 1.901 2.172 0.9531 2.4037 0.3417 14613TIP3 OH2 412 0.767 9.772 13.171 -0.1068 -0.1923 0.2425 14613TIP3 H1 413 0.678 9.785 13.138 -0.1409 1.2525 0.8060 14613TIP3 H2 414 0.758 9.778 13.266 0.6878 0.8070 0.2739 14614TIP3 OH2 415 11.438 9.168 9.721 0.9142 0.1532 0.9475 14614TIP3 H1 416 11.374 9.192 9.788 -0.2364 1.2126 -0.4671 14614TIP3 H2 417 11.507 9.234 9.730 1.1980 -0.2260 1.6370 14615TIP3 OH2 418 7.157 8.809 0.086 -0.0960 0.1402 0.4764 14615TIP3 H1 419 7.070 8.845 0.069 0.2192 1.1632 0.9564 14615TIP3 H2 420 7.208 8.883 0.119 0.8725 -0.5148 0.4990 14616TIP3 OH2 421 1.497 6.361 11.124 -0.4784 -0.0774 -0.4478 14616TIP3 H1 422 1.467 6.388 11.211 -2.4143 -1.6625 -0.5484 14616TIP3 H2 423 1.496 6.441 11.072 -0.9245 0.5982 0.5688 14617TIP3 OH2 424 2.454 3.016 9.873 0.5295 -0.2153 0.0357 14617TIP3 H1 425 2.472 2.954 9.803 1.6193 -1.2074 1.1458 14617TIP3 H2 426 2.525 3.080 9.868 0.4009 -0.0738 0.0045 14618TIP3 OH2 427 3.976 10.889 10.468 -0.2936 -0.2583 0.1703 14618TIP3 H1 428 3.946 10.868 10.380 -0.0607 -0.2312 0.0828 14618TIP3 H2 429 3.994 10.804 10.508 -1.0517 -0.3057 0.4291 14619TIP3 OH2 430 10.155 2.228 0.982 0.4063 0.8472 -0.0281 14619TIP3 H1 431 10.138 2.322 0.976 -0.5269 0.6709 -0.2099 14619TIP3 H2 432 10.249 2.223 1.001 0.2560 1.8484 1.1210 14620TIP3 OH2 433 9.164 5.579 4.355 -0.2551 0.0868 -0.1066 14620TIP3 H1 434 9.242 5.600 4.406 -0.2503 1.3030 -0.5972 14620TIP3 H2 435 9.095 5.568 4.421 -0.3523 2.1032 0.1889 14621TIP3 OH2 436 10.320 0.849 2.981 1.0318 0.3654 0.2619 14621TIP3 H1 437 10.400 0.838 2.929 0.4051 -2.3715 -0.2784 14621TIP3 H2 438 10.332 0.792 3.056 -0.8399 -1.0129 -0.4108 14622TIP3 OH2 439 2.142 2.605 11.096 0.2337 1.1130 -0.0065 14622TIP3 H1 440 2.129 2.659 11.018 -0.5817 -0.5726 -1.0932 14622TIP3 H2 441 2.113 2.517 11.070 -1.3083 0.7388 2.5535 14623TIP3 OH2 442 3.665 8.025 4.342 -0.4098 -0.4863 -0.4697 14623TIP3 H1 443 3.748 8.071 4.329 -0.6099 1.2277 3.0644 14623TIP3 H2 444 3.669 7.950 4.283 2.5816 0.8303 -2.1417 14624TIP3 OH2 445 1.977 8.962 2.153 -0.6919 -0.2048 -0.0441 14624TIP3 H1 446 1.979 8.867 2.140 -0.9315 -0.1475 -0.5566 14624TIP3 H2 447 2.068 8.990 2.140 -0.6651 -0.3368 -0.1475 14625TIP3 OH2 448 8.379 8.852 8.301 -0.1796 -0.4227 -0.5533 14625TIP3 H1 449 8.436 8.854 8.225 -0.1182 -2.1947 -0.5975 14625TIP3 H2 450 8.378 8.942 8.333 4.6735 -0.6347 0.9308 14626TIP3 OH2 451 10.153 7.741 11.080 -0.0184 -0.5210 0.2074 14626TIP3 H1 452 10.186 7.674 11.140 -0.1886 -1.0493 -0.2809 14626TIP3 H2 453 10.230 7.793 11.058 -0.6215 2.8321 4.6536 14627TIP3 OH2 454 4.815 3.677 11.988 -0.4669 -0.5737 0.4169 14627TIP3 H1 455 4.720 3.670 11.987 -0.6967 0.9850 2.6514 14627TIP3 H2 456 4.838 3.675 12.081 1.4271 1.4582 0.0764 14628TIP3 OH2 457 3.246 8.505 10.807 0.4453 0.2926 0.0029 14628TIP3 H1 458 3.292 8.581 10.770 2.3491 -0.8247 -0.0700 14628TIP3 H2 459 3.265 8.508 10.900 -0.7629 0.7186 0.2553 14629TIP3 OH2 460 9.529 0.985 10.681 -0.3203 -0.1893 -0.3229 14629TIP3 H1 461 9.435 0.988 10.696 0.1701 0.3064 3.5597 14629TIP3 H2 462 9.540 1.022 10.593 -3.5704 1.7273 -0.0839 14630TIP3 OH2 463 1.422 10.450 0.105 -0.1561 0.0946 0.3679 14630TIP3 H1 464 1.381 10.535 0.120 0.3372 0.3975 0.0631 14630TIP3 H2 465 1.450 10.453 0.013 -0.3996 -0.5131 0.2729 14631TIP3 OH2 466 3.904 11.454 3.850 -0.1308 -0.1674 0.1063 14631TIP3 H1 467 3.898 11.358 3.847 1.7783 -0.3008 -1.2377 14631TIP3 H2 468 3.846 11.479 3.922 0.3806 -2.4223 1.4158 14632TIP3 OH2 469 10.394 10.559 3.542 -0.2329 0.0713 -0.2767 14632TIP3 H1 470 10.444 10.618 3.486 1.1537 1.0906 1.8840 14632TIP3 H2 471 10.367 10.613 3.616 0.9252 -1.8842 1.7049 14633TIP3 OH2 472 2.322 6.977 5.177 0.2485 -0.3877 0.4173 14633TIP3 H1 473 2.309 6.885 5.154 0.3379 -1.1811 3.2391 14633TIP3 H2 474 2.234 7.012 5.190 0.2220 -0.0649 -0.5102 14634TIP3 OH2 475 5.764 0.655 9.441 -0.4203 0.2895 -0.2717 14634TIP3 H1 476 5.805 0.570 9.427 0.7559 0.9716 -1.2530 14634TIP3 H2 477 5.675 0.635 9.468 -0.4328 -1.2386 -1.3135 14635TIP3 OH2 478 0.400 6.077 10.402 0.7227 -0.2708 0.3436 14635TIP3 H1 479 0.401 6.172 10.410 -1.0325 -0.3190 1.7842 14635TIP3 H2 480 0.379 6.060 10.311 -2.9305 0.8399 0.8490 14636TIP3 OH2 481 8.857 4.929 3.416 -0.0958 0.6298 -0.7256 14636TIP3 H1 482 8.913 4.883 3.354 -0.0068 0.6840 -0.6849 14636TIP3 H2 483 8.770 4.928 3.376 0.3413 2.4892 -1.8297 14637TIP3 OH2 484 1.651 3.875 9.589 -0.4585 -0.0741 0.0633 14637TIP3 H1 485 1.649 3.857 9.495 -2.5124 -0.0021 0.0535 14637TIP3 H2 486 1.704 3.803 9.626 0.7525 0.1431 -1.1546 14638TIP3 OH2 487 7.309 7.284 10.971 -0.3445 -0.3740 0.0266 14638TIP3 H1 488 7.330 7.376 10.988 0.5629 -0.5266 -0.2337 14638TIP3 H2 489 7.281 7.281 10.880 1.1961 -0.6032 -0.4547 14639TIP3 OH2 490 9.491 3.069 0.776 0.1314 0.3992 0.1025 14639TIP3 H1 491 9.444 3.150 0.797 0.2683 0.6971 -0.7076 14639TIP3 H2 492 9.485 3.017 0.856 -1.6535 0.3874 0.0097 14640TIP3 OH2 493 0.735 11.562 0.569 0.3238 0.1290 0.7307 14640TIP3 H1 494 0.671 11.493 0.589 -0.7984 1.2131 1.0347 14640TIP3 H2 495 0.764 11.543 0.480 0.5563 -1.1222 1.0586 14641TIP3 OH2 496 1.808 2.840 3.433 0.1935 -0.0483 0.6593 14641TIP3 H1 497 1.802 2.935 3.433 1.7776 0.1143 -0.6656 14641TIP3 H2 498 1.792 2.815 3.342 -0.9219 -1.1414 1.1176 14642TIP3 OH2 499 5.896 11.070 13.052 0.0171 -0.4408 0.1197 14642TIP3 H1 500 5.922 11.058 13.143 -2.6667 -2.0572 0.7768 14642TIP3 H2 501 5.909 10.984 13.012 -0.5312 -0.2234 -0.5373 14643TIP3 OH2 502 9.842 9.395 4.135 -0.1165 -0.5278 -0.1244 14643TIP3 H1 503 9.848 9.357 4.223 -2.2732 -3.7401 -1.1697 14643TIP3 H2 504 9.933 9.396 4.103 0.4640 -1.1600 1.4215 14644TIP3 OH2 505 10.902 4.246 8.885 -0.2272 -0.4087 -0.0952 14644TIP3 H1 506 10.867 4.285 8.804 0.0750 2.0487 0.8856 14644TIP3 H2 507 10.996 4.258 8.878 -0.3478 2.9162 1.9725 14645TIP3 OH2 508 10.556 4.221 11.002 -0.3222 0.5010 -0.0257 14645TIP3 H1 509 10.599 4.193 11.083 -1.0184 1.1308 0.5840 14645TIP3 H2 510 10.613 4.289 10.967 -0.2892 0.6019 0.2212 14646TIP3 OH2 511 10.994 9.676 3.938 0.2780 0.4056 0.8418 14646TIP3 H1 512 10.935 9.606 3.967 -1.8985 2.2585 1.1637 14646TIP3 H2 513 10.993 9.670 3.842 -3.2266 2.3899 0.5983 14647TIP3 OH2 514 6.988 0.071 12.230 0.2551 0.4943 0.0589 14647TIP3 H1 515 6.993 0.010 12.156 -1.1101 1.5766 -0.9838 14647TIP3 H2 516 6.898 0.104 12.229 0.3536 0.9542 1.8958 14648TIP3 OH2 517 1.756 0.192 9.273 0.0647 -0.4219 -0.0106 14648TIP3 H1 518 1.745 0.273 9.323 -2.1560 -1.6176 1.6114 14648TIP3 H2 519 1.780 0.221 9.185 -1.8925 2.0748 0.1700 14649TIP3 OH2 520 11.334 5.550 12.315 0.6104 -0.5059 0.7103 14649TIP3 H1 521 11.309 5.583 12.229 2.2805 -1.3139 -0.1271 14649TIP3 H2 522 11.335 5.628 12.371 0.2310 0.1521 -0.1662 14650TIP3 OH2 523 7.343 4.277 12.668 0.8393 -0.4836 0.0726 14650TIP3 H1 524 7.310 4.209 12.726 -1.2023 -0.6774 -1.2081 14650TIP3 H2 525 7.268 4.334 12.652 1.1696 -0.6624 -2.6307 14651TIP3 OH2 526 11.412 7.015 8.781 0.2972 0.7307 0.1721 14651TIP3 H1 527 11.454 6.943 8.827 -1.4341 -0.5493 -0.1381 14651TIP3 H2 528 11.324 6.982 8.760 -0.0904 2.4539 -1.1500 14652TIP3 OH2 529 7.552 10.336 10.728 -0.5488 0.6926 -0.0304 14652TIP3 H1 530 7.619 10.290 10.780 -0.9043 0.7576 0.4962 14652TIP3 H2 531 7.568 10.308 10.638 -0.0025 0.4728 0.1296 14653TIP3 OH2 532 8.396 6.852 10.345 -0.1155 0.4128 -0.6362 14653TIP3 H1 533 8.375 6.921 10.407 0.0610 -0.0601 -0.0421 14653TIP3 H2 534 8.484 6.873 10.314 1.3593 -1.2638 2.0088 14654TIP3 OH2 535 6.940 10.115 10.363 -0.6648 0.1735 0.0360 14654TIP3 H1 536 7.016 10.070 10.326 -1.9814 -0.6997 -1.6973 14654TIP3 H2 537 6.891 10.048 10.410 -1.1891 0.3937 -0.1856 14655TIP3 OH2 538 7.378 10.368 1.462 -0.1714 -0.6770 0.0107 14655TIP3 H1 539 7.333 10.416 1.393 -2.3827 -1.6837 0.6556 14655TIP3 H2 540 7.415 10.436 1.518 -1.4214 0.2438 -0.2408 14656TIP3 OH2 541 7.176 2.328 9.028 0.3572 -0.2787 -0.0116 14656TIP3 H1 542 7.138 2.407 9.066 -0.1901 0.7817 -2.5142 14656TIP3 H2 543 7.212 2.357 8.944 2.7511 -2.1557 0.2687 14657TIP3 OH2 544 1.524 5.844 1.978 0.0005 -0.1233 -0.1793 14657TIP3 H1 545 1.469 5.791 2.035 -2.7989 1.7267 -0.9260 14657TIP3 H2 546 1.574 5.900 2.038 -2.2510 1.1886 0.5912 14658TIP3 OH2 547 0.704 5.690 4.558 -0.0687 0.0684 -0.4471 14658TIP3 H1 548 0.738 5.697 4.647 1.7487 -3.7481 -0.6243 14658TIP3 H2 549 0.610 5.678 4.568 0.3358 -2.2778 1.1921 14659TIP3 OH2 550 10.310 2.976 12.747 0.0109 -0.3100 -0.4833 14659TIP3 H1 551 10.265 2.899 12.712 1.3497 -1.5763 0.4810 14659TIP3 H2 552 10.402 2.952 12.747 0.2963 0.5552 1.5816 14660TIP3 OH2 553 10.094 7.198 10.689 -0.4734 0.5335 -0.1893 14660TIP3 H1 554 10.184 7.167 10.690 -0.5030 0.4060 -1.0446 14660TIP3 H2 555 10.043 7.124 10.654 -1.0813 0.1757 1.3813 14661TIP3 OH2 556 6.224 10.695 1.480 -0.3227 -0.0714 -0.1359 14661TIP3 H1 557 6.220 10.789 1.462 -0.2592 -0.2210 -0.9948 14661TIP3 H2 558 6.317 10.677 1.492 0.0190 -0.4877 -2.8079 14662TIP3 OH2 559 8.598 7.936 11.190 0.4576 0.2453 0.2573 14662TIP3 H1 560 8.524 7.898 11.142 0.5341 0.3820 0.0298 14662TIP3 H2 561 8.561 8.012 11.235 0.3266 -0.0386 0.6363 14663TIP3 OH2 562 9.168 9.460 8.894 0.7763 0.7040 -0.5275 14663TIP3 H1 563 9.139 9.474 8.984 0.5515 -0.7437 -0.3525 14663TIP3 H2 564 9.118 9.523 8.843 0.1206 0.8149 0.2316 14664TIP3 OH2 565 2.103 10.944 11.184 0.3057 0.2740 -0.4885 14664TIP3 H1 566 2.077 11.010 11.120 2.6542 1.3916 -0.3739 14664TIP3 H2 567 2.175 10.984 11.233 -0.9724 -0.7597 2.5009 14665TIP3 OH2 568 3.792 4.256 10.083 0.2618 0.3416 -0.3476 14665TIP3 H1 569 3.699 4.259 10.102 0.4255 -0.3798 0.6996 14665TIP3 H2 570 3.820 4.348 10.085 -0.2792 0.5052 0.1659 14666TIP3 OH2 571 9.457 5.860 8.550 -0.3194 -0.3435 -0.0959 14666TIP3 H1 572 9.397 5.789 8.529 0.4729 -0.6409 -1.4982 14666TIP3 H2 573 9.479 5.899 8.465 0.6415 0.4246 0.4841 14667TIP3 OH2 574 7.645 5.212 2.898 0.0515 0.6080 0.5430 14667TIP3 H1 575 7.646 5.227 2.992 0.5770 1.5895 0.3927 14667TIP3 H2 576 7.559 5.243 2.870 -0.4258 -0.4335 0.7953 14668TIP3 OH2 577 11.173 4.437 11.110 -0.5691 0.3276 0.1681 14668TIP3 H1 578 11.130 4.446 11.194 -1.8505 -1.6718 -0.1993 14668TIP3 H2 579 11.107 4.462 11.046 -0.1875 0.1730 -0.2992 14669TIP3 OH2 580 9.747 0.422 11.013 -0.0254 1.0508 -0.5116 14669TIP3 H1 581 9.754 0.444 10.921 0.5829 0.9778 -0.4829 14669TIP3 H2 582 9.726 0.329 11.014 3.1761 0.2195 -0.5512 14670TIP3 OH2 583 2.412 0.627 10.366 0.6082 -0.1604 -0.0953 14670TIP3 H1 584 2.432 0.549 10.418 0.9596 0.4339 0.6723 14670TIP3 H2 585 2.361 0.683 10.425 2.7099 1.4055 0.3249 14671TIP3 OH2 586 1.392 10.878 10.137 0.2291 -0.1270 -0.1757 14671TIP3 H1 587 1.370 10.934 10.063 -0.3297 -0.1318 -0.0144 14671TIP3 H2 588 1.425 10.797 10.097 -0.1636 -0.1677 -0.4213 14672TIP3 OH2 589 10.548 4.219 12.063 -0.2897 0.3107 0.0206 14672TIP3 H1 590 10.635 4.218 12.022 -0.7941 -0.0209 -1.0865 14672TIP3 H2 591 10.489 4.190 11.994 -0.9085 -2.5839 1.5913 14673TIP3 OH2 592 11.409 7.434 9.833 -0.1224 -0.2437 0.2780 14673TIP3 H1 593 11.478 7.402 9.775 -0.2758 -0.0398 -0.0155 14673TIP3 H2 594 11.418 7.530 9.830 -0.5151 -0.2130 0.1255 14674TIP3 OH2 595 10.378 5.356 11.531 0.1847 0.0236 -0.0963 14674TIP3 H1 596 10.331 5.430 11.492 -2.1903 -2.1080 -1.6080 14674TIP3 H2 597 10.334 5.343 11.616 0.9299 0.6029 0.3905 14675TIP3 OH2 598 2.672 4.702 9.544 0.3005 0.3944 -0.2432 14675TIP3 H1 599 2.620 4.636 9.499 0.7615 -1.5921 1.9112 14675TIP3 H2 600 2.747 4.717 9.486 -1.0574 0.9645 -1.9178 14676TIP3 OH2 601 1.320 6.049 8.899 0.0508 -0.4819 0.5625 14676TIP3 H1 602 1.411 6.022 8.911 -0.2837 -2.2032 -0.4366 14676TIP3 H2 603 1.324 6.119 8.835 0.7092 -0.1385 0.9660 14677TIP3 OH2 604 5.118 11.088 2.186 -0.4135 -0.0279 0.5545 14677TIP3 H1 605 5.030 11.092 2.147 -0.7717 -1.7408 1.1029 14677TIP3 H2 606 5.159 11.012 2.144 1.0562 1.0924 -0.1280 14678TIP3 OH2 607 11.166 7.134 3.070 0.3925 0.3170 -0.4350 14678TIP3 H1 608 11.253 7.103 3.096 0.3796 1.7265 1.4384 14678TIP3 H2 609 11.106 7.091 3.131 -0.1676 -0.0644 -1.2373 14679TIP3 OH2 610 4.036 5.986 9.566 -0.0244 -0.4379 0.9467 14679TIP3 H1 611 4.059 5.904 9.522 3.1300 0.7224 0.1309 14679TIP3 H2 612 3.961 6.020 9.517 0.2744 -1.5735 -0.3461 14680TIP3 OH2 613 7.819 9.762 3.259 -0.2998 -0.2887 -0.0784 14680TIP3 H1 614 7.879 9.692 3.235 -0.6704 -0.4740 -0.4843 14680TIP3 H2 615 7.762 9.772 3.183 0.3957 1.1649 -0.4484 14681TIP3 OH2 616 6.974 6.895 1.430 -0.2631 0.1083 -0.2169 14681TIP3 H1 617 6.983 6.927 1.520 -0.9451 -1.0798 0.3133 14681TIP3 H2 618 6.997 6.970 1.375 0.7407 0.6949 0.9387 14682TIP3 OH2 619 6.335 7.738 2.081 -0.0297 0.2092 0.2002 14682TIP3 H1 620 6.364 7.652 2.112 -0.0223 0.4642 0.9140 14682TIP3 H2 621 6.260 7.760 2.136 0.1868 0.8176 0.2609 14683TIP3 OH2 622 6.873 11.470 2.603 -0.1478 -0.1459 0.1414 14683TIP3 H1 623 6.956 11.453 2.557 0.8360 -0.9026 2.0851 14683TIP3 H2 624 6.897 11.526 2.676 -1.6511 0.8705 -0.0994 14684TIP3 OH2 625 1.672 8.782 10.049 -0.0534 -0.3174 0.2997 14684TIP3 H1 626 1.687 8.850 9.984 0.6479 -0.0553 0.7263 14684TIP3 H2 627 1.578 8.786 10.068 -0.5401 -1.3039 -1.6731 14685TIP3 OH2 628 4.341 11.456 3.992 -0.2322 -0.3179 -0.9453 14685TIP3 H1 629 4.425 11.501 4.002 0.3427 -1.7784 1.9375 14685TIP3 H2 630 4.278 11.514 4.034 -0.0073 -0.7362 0.0184 14686TIP3 OH2 631 2.849 11.203 8.879 0.2409 0.3433 -0.0224 14686TIP3 H1 632 2.818 11.288 8.847 0.0626 -0.4334 -2.0892 14686TIP3 H2 633 2.768 11.156 8.902 0.0411 -0.4220 -2.0825 14687TIP3 OH2 634 3.377 1.259 9.528 -0.3711 -0.1016 -0.1533 14687TIP3 H1 635 3.297 1.210 9.509 -0.7788 -0.0227 1.2351 14687TIP3 H2 636 3.346 1.345 9.557 0.3509 1.4328 -3.5095 14688TIP3 OH2 637 1.435 1.460 3.433 -0.4037 0.4413 0.1194 14688TIP3 H1 638 1.500 1.463 3.363 -2.3182 -0.3146 -1.8255 14688TIP3 H2 639 1.380 1.537 3.417 -0.7891 0.3300 0.8811 14689TIP3 OH2 640 10.037 10.181 10.332 0.8454 -0.1654 -0.2059 14689TIP3 H1 641 9.948 10.172 10.298 0.9607 -1.1270 -0.2767 14689TIP3 H2 642 10.026 10.200 10.425 0.5475 -3.3973 0.5308 14690TIP3 OH2 643 5.357 7.247 0.667 0.0683 0.6435 0.6742 14690TIP3 H1 644 5.369 7.202 0.751 -0.4757 0.4667 0.6631 14690TIP3 H2 645 5.283 7.202 0.627 0.0363 1.0266 0.2990 14691TIP3 OH2 646 6.730 10.564 1.527 0.5420 -0.6730 -0.3620 14691TIP3 H1 647 6.702 10.502 1.595 -0.0540 -0.0337 -0.0207 14691TIP3 H2 648 6.651 10.583 1.478 1.0283 -1.3678 -1.4561 14692TIP3 OH2 649 9.617 4.841 9.626 0.2615 0.2371 0.2562 14692TIP3 H1 650 9.526 4.811 9.626 0.1283 0.5814 1.8317 14692TIP3 H2 651 9.669 4.762 9.639 0.1655 0.0951 -0.2231 14693TIP3 OH2 652 9.493 7.609 8.219 0.6516 0.5743 0.0528 14693TIP3 H1 653 9.534 7.670 8.281 1.8357 -0.2168 0.0744 14693TIP3 H2 654 9.525 7.638 8.133 -0.9094 1.6096 -0.2062 14694TIP3 OH2 655 2.109 3.341 12.740 -0.2125 0.5992 0.1918 14694TIP3 H1 656 2.069 3.427 12.730 0.7475 0.7925 -3.0495 14694TIP3 H2 657 2.203 3.356 12.731 -0.0277 -0.7849 -0.5317 14695TIP3 OH2 658 7.967 2.290 8.449 0.1543 -0.2444 0.1737 14695TIP3 H1 659 7.889 2.280 8.394 0.5059 -2.6491 -0.0197 14695TIP3 H2 660 8.019 2.358 8.405 -1.4710 0.8956 -0.0794 14696TIP3 OH2 661 5.868 8.464 13.417 0.4960 0.0946 0.2625 14696TIP3 H1 662 5.962 8.450 13.432 0.8058 0.6336 -1.0045 14696TIP3 H2 663 5.864 8.544 13.365 -0.4674 -1.2989 -1.9741 14697TIP3 OH2 664 1.280 11.197 11.411 -0.1706 -0.1824 -0.9624 14697TIP3 H1 665 1.193 11.161 11.397 -0.1677 0.1070 -1.7864 14697TIP3 H2 666 1.340 11.126 11.386 -0.1061 -1.4788 2.4303 14698TIP3 OH2 667 7.358 3.043 2.877 0.8066 0.1867 -0.4534 14698TIP3 H1 668 7.281 2.993 2.905 0.3240 0.8684 -0.5503 14698TIP3 H2 669 7.328 3.133 2.871 1.8333 0.6001 0.2989 14699TIP3 OH2 670 0.457 9.650 1.381 0.1501 -0.5412 0.5402 14699TIP3 H1 671 0.536 9.705 1.380 0.3154 -0.7761 0.7252 14699TIP3 H2 672 0.389 9.707 1.417 0.1306 -0.1977 -0.0370 14700TIP3 OH2 673 6.273 6.129 8.679 -0.7026 -0.2186 -0.1344 14700TIP3 H1 674 6.192 6.085 8.652 -1.6703 -0.0820 2.3286 14700TIP3 H2 675 6.309 6.072 8.747 0.3117 0.6404 0.0583 14701TIP3 OH2 676 6.671 8.980 10.380 0.1997 -0.4814 0.1382 14701TIP3 H1 677 6.748 9.023 10.417 0.9711 0.5666 -2.4450 14701TIP3 H2 678 6.649 9.033 10.303 -2.5874 -1.2639 0.2799 14702TIP3 OH2 679 11.145 1.689 1.154 -0.7585 -0.1197 0.2298 14702TIP3 H1 680 11.131 1.630 1.227 -0.8750 0.6258 0.8277 14702TIP3 H2 681 11.072 1.673 1.094 -0.9156 -0.4052 0.4990 14703TIP3 OH2 682 1.155 5.647 10.497 -0.1397 -0.1844 0.9030 14703TIP3 H1 683 1.185 5.591 10.569 -0.6410 -2.4871 -0.5541 14703TIP3 H2 684 1.060 5.652 10.507 -0.2859 -1.0556 0.0804 14704TIP3 OH2 685 7.917 5.336 9.728 0.0732 0.5859 -0.0763 14704TIP3 H1 686 7.996 5.365 9.773 0.4854 -0.5145 -0.0502 14704TIP3 H2 687 7.848 5.395 9.759 0.9403 1.7934 -0.3810 14705TIP3 OH2 688 9.303 4.158 11.967 -0.5521 0.4318 1.2217 14705TIP3 H1 689 9.227 4.166 11.910 -0.5972 0.6294 1.3076 14705TIP3 H2 690 9.295 4.232 12.028 1.0483 1.9691 -0.3192 14706TIP3 OH2 691 3.967 5.564 12.215 -0.3403 -0.1049 0.1084 14706TIP3 H1 692 3.923 5.649 12.207 -1.3512 -0.6686 -0.6933 14706TIP3 H2 693 3.901 5.506 12.253 0.1496 -0.6583 0.1306 14707TIP3 OH2 694 8.956 6.402 1.079 0.1395 0.4570 0.5538 14707TIP3 H1 695 8.923 6.415 0.990 0.9468 -0.5787 0.0851 14707TIP3 H2 696 8.995 6.487 1.102 1.0371 0.3797 -0.5757 14708TIP3 OH2 697 7.060 10.930 2.705 -0.0266 -0.0050 -1.0214 14708TIP3 H1 698 7.145 10.891 2.682 -0.0221 0.1104 -1.2101 14708TIP3 H2 699 7.003 10.855 2.720 0.4239 -0.0980 0.3517 14709TIP3 OH2 700 9.629 5.715 10.543 0.2319 0.6490 0.2111 14709TIP3 H1 701 9.616 5.678 10.631 -3.8661 0.4822 -0.2948 14709TIP3 H2 702 9.688 5.789 10.557 -0.1451 0.5259 3.0779 14710TIP3 OH2 703 8.765 5.095 1.060 0.0754 -0.6514 -0.0983 14710TIP3 H1 704 8.806 5.015 1.092 1.2524 -1.1866 -2.6753 14710TIP3 H2 705 8.674 5.070 1.043 -0.4334 -0.4929 2.1226 14711TIP3 OH2 706 8.406 4.089 10.450 -0.1449 -0.5849 0.1394 14711TIP3 H1 707 8.335 4.038 10.410 0.7918 -1.3583 -0.5870 14711TIP3 H2 708 8.403 4.064 10.543 -1.0702 -0.2935 0.2041 14712TIP3 OH2 709 10.608 4.710 10.709 -0.2440 0.2750 0.5677 14712TIP3 H1 710 10.673 4.655 10.665 -1.3621 -0.6503 -0.0103 14712TIP3 H2 711 10.551 4.647 10.753 -1.4386 0.9821 0.0705 14713TIP3 OH2 712 0.457 0.062 3.779 -0.1605 -0.3980 0.0771 14713TIP3 H1 713 0.372 0.017 3.770 -0.1110 -0.2518 -1.3295 14713TIP3 H2 714 0.470 0.105 3.694 0.8049 0.5111 0.6692 14714TIP3 OH2 715 8.205 7.929 10.281 -0.1704 0.1135 -0.7593 14714TIP3 H1 716 8.190 7.924 10.187 0.2755 0.6397 -0.8652 14714TIP3 H2 717 8.117 7.925 10.320 -0.3678 0.0731 -1.2047 14715TIP3 OH2 718 7.813 9.808 11.800 -0.3230 -0.4165 0.4132 14715TIP3 H1 719 7.757 9.883 11.820 -0.6132 -0.1021 -1.4037 14715TIP3 H2 720 7.898 9.846 11.778 -0.6091 -0.5313 -1.0142 14716TIP3 OH2 721 4.705 2.903 9.535 -0.1893 -0.0920 0.0502 14716TIP3 H1 722 4.698 2.847 9.612 -2.1560 -0.5145 -0.3725 14716TIP3 H2 723 4.647 2.976 9.552 -0.3727 -0.0038 -0.8581 14717TIP3 OH2 724 8.768 0.052 9.500 -0.0226 0.2018 -0.0242 14717TIP3 H1 725 8.811 -0.019 9.547 0.2861 1.0629 1.0479 14717TIP3 H2 726 8.771 0.126 9.561 -0.0370 1.2291 -1.2216 14718TIP3 OH2 727 6.689 7.540 12.365 0.3420 0.3179 0.0987 14718TIP3 H1 728 6.736 7.471 12.319 0.4880 0.3541 0.1937 14718TIP3 H2 729 6.652 7.594 12.295 1.3379 0.9080 0.0085 14719TIP3 OH2 730 8.989 8.575 2.787 0.5138 -0.1051 -0.2646 14719TIP3 H1 731 8.932 8.498 2.793 0.5716 -0.0776 0.9386 14719TIP3 H2 732 9.078 8.539 2.787 0.5860 -0.0363 1.5161 14720TIP3 OH2 733 11.486 4.913 3.002 -0.0641 0.1642 -0.2614 14720TIP3 H1 734 11.535 4.840 3.040 -0.3893 0.1955 0.2340 14720TIP3 H2 735 11.551 4.965 2.956 0.2029 -0.3382 -0.4566 14721TIP3 OH2 736 9.457 6.757 10.146 0.4688 -0.5770 -0.3082 14721TIP3 H1 737 9.483 6.804 10.226 1.3684 -0.3324 -0.7387 14721TIP3 H2 738 9.537 6.716 10.115 0.5826 0.9058 -2.1473 14722TIP3 OH2 739 1.796 8.287 3.561 0.0564 -0.4997 -0.0830 14722TIP3 H1 740 1.864 8.354 3.564 1.9614 -2.3734 0.7089 14722TIP3 H2 741 1.728 8.325 3.505 1.8746 1.3320 -1.1874 14723TIP3 OH2 742 2.679 9.164 13.092 0.6755 0.2313 -0.3880 14723TIP3 H1 743 2.588 9.150 13.066 0.8970 -1.3330 -0.4105 14723TIP3 H2 744 2.691 9.106 13.167 1.9153 -0.3481 -1.0056 14724TIP3 OH2 745 6.942 0.573 2.736 0.1407 -0.1510 0.4148 14724TIP3 H1 746 6.880 0.518 2.783 0.6143 -0.4525 0.6981 14724TIP3 H2 747 6.922 0.662 2.765 -0.8064 -0.1355 -0.2562 14725TIP3 OH2 748 3.195 1.511 11.202 0.6710 -0.1010 0.1059 14725TIP3 H1 749 3.137 1.585 11.223 0.9183 0.0939 0.1007 14725TIP3 H2 750 3.163 1.440 11.258 -0.3673 -0.3660 -0.7915 14726TIP3 OH2 751 11.493 6.269 13.447 0.0426 -0.0067 0.1697 14726TIP3 H1 752 11.452 6.202 13.392 0.3158 1.9176 -2.5668 14726TIP3 H2 753 11.561 6.222 13.496 -0.1916 -1.8422 -1.1828 14727TIP3 OH2 754 9.537 1.026 12.283 -0.2313 -0.3939 0.1687 14727TIP3 H1 755 9.459 1.072 12.253 0.5793 0.2789 -0.9840 14727TIP3 H2 756 9.586 1.007 12.202 -0.1350 -2.5675 0.6687 14728TIP3 OH2 757 9.271 8.470 1.069 -0.0216 0.1656 0.0802 14728TIP3 H1 758 9.222 8.447 0.990 -0.6203 0.5864 0.3241 14728TIP3 H2 759 9.353 8.509 1.037 -0.4577 0.7484 -0.3327 14729TIP3 OH2 760 5.553 8.539 13.265 -0.3405 -0.0903 0.3098 14729TIP3 H1 761 5.531 8.576 13.179 0.3190 -1.8349 -0.6585 14729TIP3 H2 762 5.490 8.579 13.325 -1.3954 0.5143 -1.1305 14730TIP3 OH2 763 5.686 7.967 0.307 0.3246 0.6132 0.1473 14730TIP3 H1 764 5.597 7.982 0.339 0.3458 0.8794 0.0825 14730TIP3 H2 765 5.674 7.933 0.218 0.2371 -1.0845 0.7888 14731TIP3 OH2 766 11.195 9.874 11.003 -0.0068 0.1915 1.0032 14731TIP3 H1 767 11.103 9.872 11.028 0.7360 -0.0480 4.0693 14731TIP3 H2 768 11.210 9.964 10.974 -1.2924 0.0617 -0.1654 14732TIP3 OH2 769 9.697 8.632 11.221 0.6734 -0.2122 -0.0547 14732TIP3 H1 770 9.723 8.723 11.238 1.1728 -0.5212 0.9275 14732TIP3 H2 771 9.688 8.594 11.309 0.9318 -1.2336 -0.4627 14733TIP3 OH2 772 9.573 0.655 1.804 0.0702 -0.0561 -0.1080 14733TIP3 H1 773 9.625 0.577 1.824 -0.2171 -0.2317 -0.0423 14733TIP3 H2 774 9.608 0.685 1.720 -0.0948 -0.4947 -0.3393 14734TIP3 OH2 775 8.394 7.038 11.536 -0.3201 0.0450 -0.2494 14734TIP3 H1 776 8.379 6.948 11.507 -1.6744 0.3721 -0.6643 14734TIP3 H2 777 8.429 7.083 11.460 -0.1667 -0.0023 -0.2070 14735TIP3 OH2 778 10.386 10.463 12.824 -0.4702 0.4141 0.1580 14735TIP3 H1 779 10.363 10.552 12.852 4.5493 2.3930 -1.0128 14735TIP3 H2 780 10.369 10.463 12.730 -0.4637 0.1367 0.1573 14736TIP3 OH2 781 11.595 2.638 3.094 -0.4980 -0.0766 -0.9962 14736TIP3 H1 782 11.537 2.709 3.120 -2.8640 -2.6119 1.2166 14736TIP3 H2 783 11.613 2.655 3.001 -1.0193 3.2604 -0.6061 14737TIP3 OH2 784 8.596 1.681 2.053 -0.6186 -0.4263 -0.5789 14737TIP3 H1 785 8.553 1.679 2.139 -0.0779 -1.9016 -0.3136 14737TIP3 H2 786 8.688 1.662 2.072 -0.2709 0.4227 -1.3744 14738TIP3 OH2 787 11.368 3.928 10.092 -0.1818 -0.8877 -0.0989 14738TIP3 H1 788 11.391 3.878 10.170 1.9792 3.0554 2.0925 14738TIP3 H2 789 11.292 3.980 10.118 -0.5302 -0.7779 -1.2633 14739TIP3 OH2 790 10.590 8.643 12.955 -0.2627 -0.0140 0.2434 14739TIP3 H1 791 10.662 8.618 12.897 -0.9546 2.4578 -1.9115 14739TIP3 H2 792 10.633 8.670 13.036 1.1747 0.4197 -0.6165 14740TIP3 OH2 793 6.365 1.926 3.185 0.3501 0.1735 -0.1356 14740TIP3 H1 794 6.424 1.993 3.150 0.6646 -0.7608 -1.4329 14740TIP3 H2 795 6.420 1.849 3.198 0.6419 0.8319 3.9573 14741TIP3 OH2 796 5.957 1.549 9.915 -0.5262 0.6441 -0.8724 14741TIP3 H1 797 5.937 1.488 9.844 0.4088 0.5164 -1.0495 14741TIP3 H2 798 5.897 1.526 9.985 1.1269 -1.9068 -0.1431 14742TIP3 OH2 799 8.834 1.467 12.339 0.5935 0.2480 -0.0220 14742TIP3 H1 800 8.790 1.481 12.423 1.7677 0.2473 0.6058 14742TIP3 H2 801 8.762 1.454 12.277 -0.3584 2.1508 0.6081 14743TIP3 OH2 802 5.538 10.729 3.767 0.2251 -0.2107 -0.2462 14743TIP3 H1 803 5.576 10.654 3.811 1.0943 -0.2311 -1.0132 14743TIP3 H2 804 5.613 10.781 3.738 -0.1889 -0.9337 -2.9738 14744TIP3 OH2 805 7.310 9.553 1.741 -0.5248 0.2957 0.0155 14744TIP3 H1 806 7.236 9.525 1.687 0.0765 0.3457 -0.8482 14744TIP3 H2 807 7.271 9.607 1.809 -1.4192 -0.6183 0.2561 14745TIP3 OH2 808 4.639 8.286 13.563 -0.5401 -0.2833 0.3815 14745TIP3 H1 809 4.652 8.247 13.477 0.4306 -0.9725 0.8253 14745TIP3 H2 810 4.562 8.343 13.552 1.0244 1.6612 -1.6353 14746TIP3 OH2 811 9.888 4.017 0.915 0.2852 -0.5324 -0.1846 14746TIP3 H1 812 9.894 4.112 0.926 0.0457 0.2276 -4.7157 14746TIP3 H2 813 9.918 3.982 0.998 -1.1154 3.4426 2.3171 14747TIP3 OH2 814 3.963 0.094 1.486 0.1250 -0.4000 -0.8725 14747TIP3 H1 815 4.026 0.062 1.550 -0.9061 -0.0016 0.3894 14747TIP3 H2 816 3.914 0.162 1.532 -0.6634 -0.1175 -2.0846 14748TIP3 OH2 817 3.474 6.999 9.699 0.5287 0.4944 0.6435 14748TIP3 H1 818 3.565 6.997 9.729 0.6735 0.1829 0.2002 14748TIP3 H2 819 3.468 6.925 9.638 -0.5947 -0.8539 2.3098 14749TIP3 OH2 820 9.297 8.910 10.897 0.3484 0.5871 -0.1244 14749TIP3 H1 821 9.218 8.882 10.852 0.4044 0.9421 -0.4515 14749TIP3 H2 822 9.341 8.829 10.922 0.3275 0.3850 -0.7370 14750TIP3 OH2 823 8.002 3.569 12.488 1.1577 -0.0960 -0.1192 14750TIP3 H1 824 7.965 3.631 12.551 0.0630 -0.3544 -0.5020 14750TIP3 H2 825 8.003 3.486 12.535 -0.3355 -0.4441 -0.6612 14751TIP3 OH2 826 3.034 3.603 10.985 0.4750 -0.0927 0.1857 14751TIP3 H1 827 3.051 3.539 10.915 0.8096 -0.1133 0.2824 14751TIP3 H2 828 3.093 3.675 10.965 0.7917 -0.2310 0.6172 14752TIP3 OH2 829 2.037 4.753 2.172 -0.4826 0.4628 0.1845 14752TIP3 H1 830 2.110 4.740 2.112 -2.7233 -0.8899 -2.4807 14752TIP3 H2 831 2.009 4.843 2.156 -1.0575 0.1161 -0.8830 14753TIP3 OH2 832 4.502 0.664 10.705 -0.7206 0.6178 0.3455 14753TIP3 H1 833 4.449 0.585 10.705 -0.5024 0.4687 0.3398 14753TIP3 H2 834 4.579 0.641 10.758 0.4088 0.1067 -1.4359 14754TIP3 OH2 835 6.000 7.630 2.002 -0.3587 -0.3372 0.2506 14754TIP3 H1 836 6.001 7.636 1.906 -0.6053 -1.2723 0.1758 14754TIP3 H2 837 6.036 7.713 2.032 1.7222 -0.8421 -0.6869 14755TIP3 OH2 838 9.281 11.047 12.822 0.2130 0.3190 0.2070 14755TIP3 H1 839 9.266 10.954 12.802 0.7064 0.5092 -1.1329 14755TIP3 H2 840 9.297 11.049 12.916 -0.4593 -0.8729 0.3613 14756TIP3 OH2 841 7.123 9.092 9.288 -0.1341 -0.1163 0.1180 14756TIP3 H1 842 7.138 9.002 9.261 1.1973 0.6871 -2.0589 14756TIP3 H2 843 7.049 9.087 9.349 0.2994 -2.7106 0.5383 14757TIP3 OH2 844 7.359 7.883 10.560 0.1635 -0.1482 0.5979 14757TIP3 H1 845 7.293 7.826 10.600 -0.0543 0.2796 0.8595 14757TIP3 H2 846 7.317 7.970 10.558 1.0013 0.2942 1.4822 14758TIP3 OH2 847 8.670 5.338 13.536 -0.3445 -0.1241 -0.1044 14758TIP3 H1 848 8.581 5.366 13.558 -1.4862 -2.8437 -0.9040 14758TIP3 H2 849 8.726 5.386 13.598 -2.7142 -1.5606 3.4862 14759TIP3 OH2 850 3.634 3.996 3.680 0.4537 0.2879 0.8453 14759TIP3 H1 851 3.590 3.922 3.639 2.7501 -1.2512 0.9912 14759TIP3 H2 852 3.636 4.064 3.612 0.6474 -0.7524 -0.2052 14760TIP3 OH2 853 5.536 0.236 3.646 -0.2431 0.8915 0.4989 14760TIP3 H1 854 5.475 0.186 3.700 -0.8027 0.7859 -0.2100 14760TIP3 H2 855 5.564 0.308 3.703 -0.1499 0.3030 1.2109 14761TIP3 OH2 856 8.901 9.956 8.296 -0.1584 0.3799 -0.1179 14761TIP3 H1 857 8.876 10.047 8.308 0.6912 0.6422 -0.2628 14761TIP3 H2 858 8.983 9.947 8.344 0.3374 -0.0272 -1.0120 14762TIP3 OH2 859 5.533 4.960 9.781 0.0625 0.1772 -0.2555 14762TIP3 H1 860 5.518 5.051 9.754 -1.9767 0.6696 2.0918 14762TIP3 H2 861 5.474 4.948 9.856 0.3483 -3.0692 -0.4216 14763TIP3 OH2 862 3.584 9.902 0.426 -0.0237 0.4798 -0.9984 14763TIP3 H1 863 3.526 9.963 0.472 1.5889 0.3508 1.4351 14763TIP3 H2 864 3.611 9.948 0.347 -3.3426 0.5420 -2.2130 14764TIP3 OH2 865 7.761 5.038 2.689 -0.2400 -0.1843 -0.2232 14764TIP3 H1 866 7.762 5.092 2.768 -0.5492 -0.3833 -0.0818 14764TIP3 H2 867 7.687 5.071 2.638 -0.4419 -0.4889 -0.1269 14765TIP3 OH2 868 4.748 8.220 4.061 0.0447 0.0146 -0.1299 14765TIP3 H1 869 4.744 8.217 4.157 -0.4119 -0.7574 -0.1666 14765TIP3 H2 870 4.823 8.164 4.039 -0.0338 -0.0482 -0.2361 14766TIP3 OH2 871 9.399 7.435 12.457 0.5999 -0.3223 -0.0784 14766TIP3 H1 872 9.447 7.514 12.482 1.1419 -1.2526 2.0045 14766TIP3 H2 873 9.454 7.362 12.487 -0.9968 -1.4662 0.2306 14767TIP3 OH2 874 0.988 1.586 11.845 0.1346 -0.0148 -0.9027 14767TIP3 H1 875 1.049 1.647 11.887 -0.9708 1.5360 -1.4376 14767TIP3 H2 876 1.027 1.567 11.760 0.0255 0.7443 -1.1297 14768TIP3 OH2 877 5.346 9.424 9.757 0.2255 0.4154 0.1667 14768TIP3 H1 878 5.349 9.510 9.715 -0.4463 0.5666 0.4180 14768TIP3 H2 879 5.279 9.376 9.707 -2.0888 1.2594 2.2384 14769TIP3 OH2 880 10.231 8.292 1.734 0.5841 0.3345 -0.1011 14769TIP3 H1 881 10.179 8.340 1.799 1.2518 1.5153 -0.4232 14769TIP3 H2 882 10.171 8.224 1.702 0.7934 -1.5897 3.1009 14770TIP3 OH2 883 9.407 1.667 1.040 0.3870 0.3991 -0.1121 14770TIP3 H1 884 9.484 1.633 0.993 1.3338 1.7064 0.4386 14770TIP3 H2 885 9.351 1.703 0.971 0.8716 0.5751 -0.4198 14771TIP3 OH2 886 10.688 9.608 9.118 0.0240 0.1063 -0.2722 14771TIP3 H1 887 10.783 9.597 9.122 0.4032 2.3807 -1.4448 14771TIP3 H2 888 10.654 9.519 9.126 2.2145 -0.7570 0.4362 14772TIP3 OH2 889 11.323 0.901 12.334 0.3769 -0.8150 -0.3420 14772TIP3 H1 890 11.248 0.897 12.395 0.8068 -0.6240 0.2042 14772TIP3 H2 891 11.307 0.979 12.282 0.2637 -0.6979 -0.1354 14773TIP3 OH2 892 10.985 7.392 8.937 -0.1233 0.3073 0.5393 14773TIP3 H1 893 11.044 7.454 8.894 0.5450 -0.9229 -0.3840 14773TIP3 H2 894 10.988 7.314 8.881 -1.2609 -0.4119 1.4455 14774TIP3 OH2 895 11.160 2.314 12.719 -0.0772 -0.2334 0.1647 14774TIP3 H1 896 11.198 2.252 12.657 0.1542 0.8126 -0.7693 14774TIP3 H2 897 11.228 2.381 12.730 -0.5047 0.1069 0.8026 14775TIP3 OH2 898 4.034 8.055 1.817 -0.3174 -0.7731 -0.1406 14775TIP3 H1 899 3.946 8.024 1.837 -0.6802 0.5120 0.2970 14775TIP3 H2 900 4.027 8.150 1.815 0.9553 -0.6679 -0.6174 14776TIP3 OH2 901 7.458 0.238 3.402 -0.0068 -0.3955 0.8794 14776TIP3 H1 902 7.390 0.283 3.351 -1.1465 -1.4636 1.4061 14776TIP3 H2 903 7.522 0.212 3.337 -0.9420 -0.8546 0.1083 14777TIP3 OH2 904 6.056 2.032 10.419 0.1474 -0.2021 -0.2229 14777TIP3 H1 905 6.110 2.068 10.490 -0.0285 0.8913 -0.6300 14777TIP3 H2 906 6.105 2.050 10.339 -0.9121 1.0791 -0.6311 14778TIP3 OH2 907 8.252 9.579 11.102 -0.2497 0.5636 0.1888 14778TIP3 H1 908 8.167 9.590 11.059 -0.0608 1.7461 0.0743 14778TIP3 H2 909 8.231 9.562 11.194 -0.6305 2.7722 0.5718 14779TIP3 OH2 910 6.864 0.776 8.029 -0.6147 -0.1468 0.1712 14779TIP3 H1 911 6.942 0.820 8.061 -1.9595 1.5991 1.2620 14779TIP3 H2 912 6.803 0.779 8.103 -1.9596 -0.8555 -0.8563 14780TIP3 OH2 913 9.558 7.989 3.912 -0.5303 0.0974 -0.1972 14780TIP3 H1 914 9.477 7.962 3.956 -0.2530 -1.5237 -0.6106 14780TIP3 H2 915 9.532 8.007 3.822 -0.5203 0.0748 -0.2045 14781TIP3 OH2 916 6.173 8.628 13.213 0.1174 -0.4472 0.3648 14781TIP3 H1 917 6.199 8.637 13.305 1.2571 -2.1689 0.2429 14781TIP3 H2 918 6.123 8.546 13.210 2.8275 -2.1945 -1.0398 14782TIP3 OH2 919 9.849 3.096 7.874 0.3092 -0.0043 0.7278 14782TIP3 H1 920 9.913 3.167 7.868 0.8473 -0.5555 -0.5504 14782TIP3 H2 921 9.902 3.017 7.887 -0.3126 -0.1342 2.6822 14783TIP3 OH2 922 9.276 4.067 9.347 0.4103 0.2290 -0.3620 14783TIP3 H1 923 9.352 4.068 9.405 1.5051 -1.4502 -1.6464 14783TIP3 H2 924 9.289 3.989 9.292 -2.2167 -0.0731 -0.6916 14784TIP3 OH2 925 2.667 5.836 11.876 0.0815 -0.1782 0.3994 14784TIP3 H1 926 2.654 5.901 11.806 0.0932 2.0015 2.2808 14784TIP3 H2 927 2.600 5.858 11.941 1.4740 -0.6510 2.0733 14785TIP3 OH2 928 6.894 6.645 4.373 0.1203 -0.9186 0.0428 14785TIP3 H1 929 6.952 6.581 4.413 -0.5158 -1.5859 -0.0925 14785TIP3 H2 930 6.807 6.605 4.376 -0.3447 0.0785 0.2679 14786TIP3 OH2 931 8.081 6.244 1.219 0.0518 -0.2674 0.0149 14786TIP3 H1 932 8.043 6.274 1.302 0.6684 1.0157 -0.1314 14786TIP3 H2 933 8.016 6.183 1.184 -1.3772 0.9948 0.3080 14787TIP3 OH2 934 8.967 10.406 0.844 0.0812 0.5841 -0.0214 14787TIP3 H1 935 8.895 10.371 0.791 0.7385 0.5012 -0.8720 14787TIP3 H2 936 8.958 10.501 0.835 -0.9464 0.6462 1.2804 14788TIP3 OH2 937 6.613 3.208 8.826 -0.1411 0.4255 0.3867 14788TIP3 H1 938 6.582 3.138 8.769 1.2244 -0.6761 0.9281 14788TIP3 H2 939 6.677 3.256 8.773 -0.2587 0.5688 0.3754 14789TIP3 OH2 940 4.781 11.162 2.437 0.6573 0.0159 0.2283 14789TIP3 H1 941 4.843 11.232 2.416 0.3951 -0.0174 -0.6633 14789TIP3 H2 942 4.828 11.107 2.500 1.7838 -0.3609 -0.9011 14790TIP3 OH2 943 4.410 1.336 3.106 -0.4506 0.4875 0.1641 14790TIP3 H1 944 4.488 1.369 3.063 0.4116 -0.0884 1.2498 14790TIP3 H2 945 4.352 1.310 3.034 0.5378 0.4854 -0.6474 14791TIP3 OH2 946 9.839 1.746 3.455 0.1191 -0.0957 0.2953 14791TIP3 H1 947 9.881 1.666 3.488 2.9098 1.1329 0.0095 14791TIP3 H2 948 9.753 1.717 3.424 1.9095 -3.5016 -2.0641 14792TIP3 OH2 949 2.266 0.563 13.589 0.1402 0.2436 -0.6009 14792TIP3 H1 950 2.277 0.474 13.558 -0.1451 -0.7275 1.8354 14792TIP3 H2 951 2.171 0.574 13.598 0.2137 0.4226 0.0364 14793TIP3 OH2 952 5.398 1.816 1.758 -0.2469 -0.5899 -0.3374 14793TIP3 H1 953 5.429 1.726 1.744 -2.8167 -1.6399 0.0893 14793TIP3 H2 954 5.358 1.840 1.675 -0.6464 -0.3325 -0.0732 14794TIP3 OH2 955 6.707 10.559 10.768 0.3949 0.5075 0.0191 14794TIP3 H1 956 6.784 10.616 10.779 -0.3693 1.3603 1.2288 14794TIP3 H2 957 6.724 10.485 10.826 -0.1404 1.2081 1.1001 14795TIP3 OH2 958 8.980 6.858 8.712 -0.1757 0.0294 0.2726 14795TIP3 H1 959 9.037 6.793 8.753 -0.6815 -0.2837 0.4834 14795TIP3 H2 960 8.926 6.808 8.652 0.1740 0.4118 -0.3719 14796TIP3 OH2 961 7.828 6.691 12.882 -0.6299 -0.3098 -0.4397 14796TIP3 H1 962 7.865 6.635 12.814 -1.6801 -0.5606 -0.8090 14796TIP3 H2 963 7.862 6.654 12.964 0.4076 -0.1767 -0.7944 14797TIP3 OH2 964 8.832 3.434 11.471 -0.0010 -0.9270 0.7301 14797TIP3 H1 965 8.915 3.409 11.510 0.2408 -1.0321 0.1604 14797TIP3 H2 966 8.848 3.433 11.376 0.0220 1.4291 0.6597 14798TIP3 OH2 967 7.085 8.608 12.051 0.2992 -0.2951 0.3756 14798TIP3 H1 968 6.993 8.589 12.031 -0.4127 1.7691 1.4474 14798TIP3 H2 969 7.110 8.675 11.988 1.3602 -1.3832 -0.4151 14799TIP3 OH2 970 2.510 8.682 8.752 0.4143 0.6749 -0.3952 14799TIP3 H1 971 2.567 8.674 8.829 1.6673 -0.3750 -1.3803 14799TIP3 H2 972 2.421 8.676 8.787 0.9656 -1.2956 0.8406 14800TIP3 OH2 973 10.641 7.572 10.064 0.4110 -0.4318 0.2661 14800TIP3 H1 974 10.674 7.605 9.980 -1.5447 -1.0708 -0.8301 14800TIP3 H2 975 10.669 7.480 10.066 -0.2971 -0.6680 -0.1463 14801TIP3 OH2 976 9.508 9.532 10.327 -0.4096 -0.3292 -0.0494 14801TIP3 H1 977 9.579 9.470 10.342 0.6220 0.6882 -0.5218 14801TIP3 H2 978 9.449 9.520 10.401 -0.2868 -1.9138 -0.1689 14802TIP3 OH2 979 1.402 3.929 4.136 0.2665 -0.1509 0.0309 14802TIP3 H1 980 1.361 3.863 4.080 -0.0388 -0.4085 0.5405 14802TIP3 H2 981 1.487 3.947 4.095 0.3228 -0.8083 -0.1527 14803TIP3 OH2 982 10.493 6.362 13.355 0.0918 0.6125 -0.3790 14803TIP3 H1 983 10.536 6.313 13.425 0.0081 0.6332 -0.3117 14803TIP3 H2 984 10.564 6.392 13.298 0.2274 1.2100 0.0906 14804TIP3 OH2 985 7.901 5.159 2.021 -0.1716 -0.7619 0.5159 14804TIP3 H1 986 7.902 5.255 2.030 -1.1213 -0.6380 -0.5554 14804TIP3 H2 987 7.808 5.136 2.026 0.0360 -1.6161 0.5344 14805TIP3 OH2 988 10.071 6.626 12.714 -0.0312 -0.1241 0.0883 14805TIP3 H1 989 10.103 6.637 12.625 -0.5405 0.1823 -0.0601 14805TIP3 H2 990 10.087 6.711 12.756 -0.3252 -0.0825 0.1172 14806TIP3 OH2 991 5.332 8.334 10.586 0.0492 0.0737 0.2012 14806TIP3 H1 992 5.425 8.357 10.576 0.1354 -0.4802 -0.4123 14806TIP3 H2 993 5.313 8.348 10.678 0.6856 0.4269 0.2810 14807TIP3 OH2 994 6.523 5.882 10.670 0.4270 -0.1841 -0.4765 14807TIP3 H1 995 6.507 5.835 10.752 -2.0065 -0.1544 -0.8555 14807TIP3 H2 996 6.484 5.969 10.685 3.2692 1.2058 -0.4147 14808TIP3 OH2 997 9.797 6.825 0.225 0.1200 -0.3473 -0.0726 14808TIP3 H1 998 9.840 6.780 0.298 1.3520 -0.5206 -0.8729 14808TIP3 H2 999 9.834 6.914 0.226 -0.9681 0.1272 0.3985 14809TIP3 OH2 1000 1.054 0.288 2.748 -0.2017 0.2775 -0.0350 14809TIP3 H1 1001 0.968 0.309 2.785 0.1569 -0.6256 1.3976 14809TIP3 H2 1002 1.114 0.294 2.822 0.7680 -0.3283 -0.7438 14810TIP3 OH2 1003 3.600 2.919 3.773 0.8469 -0.1913 -0.4675 14810TIP3 H1 1004 3.549 2.926 3.854 2.0386 1.1093 0.2120 14810TIP3 H2 1005 3.689 2.899 3.803 1.0531 -0.9812 -1.5446 14811TIP3 OH2 1006 4.831 10.558 11.128 0.2615 0.2926 -0.2511 14811TIP3 H1 1007 4.926 10.550 11.121 0.4272 0.1455 1.7684 14811TIP3 H2 1008 4.812 10.648 11.101 1.1476 0.7873 0.7543 14812TIP3 OH2 1009 9.727 8.363 13.514 -0.4981 0.0982 0.2351 14812TIP3 H1 1010 9.647 8.355 13.566 0.4973 -0.9563 1.7015 14812TIP3 H2 1011 9.748 8.273 13.488 -1.1585 0.6252 -2.3843 14813TIP3 OH2 1012 2.469 1.256 8.727 -0.1297 0.0363 -0.2269 14813TIP3 H1 1013 2.479 1.166 8.757 -0.6480 -0.5319 -1.7013 14813TIP3 H2 1014 2.536 1.305 8.775 -0.0477 -1.0657 0.8220 14814TIP3 OH2 1015 1.808 0.634 13.565 0.1980 0.2114 -0.9588 14814TIP3 H1 1016 1.733 0.580 13.590 -0.4511 1.2352 -0.6456 14814TIP3 H2 1017 1.873 0.571 13.533 -0.2207 -0.8258 0.1502 14815TIP3 OH2 1018 0.450 3.012 2.103 0.8232 0.2130 0.1086 14815TIP3 H1 1019 0.460 2.955 2.179 0.1621 -0.4878 -0.3136 14815TIP3 H2 1020 0.367 2.986 2.064 1.1587 0.5343 -0.8697 14816TIP3 OH2 1021 6.895 8.190 9.797 -0.7267 -0.1638 -0.4912 14816TIP3 H1 1022 6.919 8.126 9.865 -2.7041 1.0361 1.4745 14816TIP3 H2 1023 6.816 8.155 9.757 0.1181 -0.5852 -1.8749 14817TIP3 OH2 1024 6.899 3.082 11.618 -0.1205 0.3960 0.1006 14817TIP3 H1 1025 6.960 3.028 11.567 0.5575 -0.6606 1.9248 14817TIP3 H2 1026 6.815 3.037 11.609 -0.1301 0.5160 -0.4831 14818TIP3 OH2 1027 2.638 3.597 11.682 0.3212 -0.0591 0.3401 14818TIP3 H1 1028 2.722 3.551 11.691 0.7597 0.6327 -0.1311 14818TIP3 H2 1029 2.626 3.642 11.766 0.5150 -0.0132 0.3446 14819TIP3 OH2 1030 0.676 9.726 12.338 -0.3745 0.1521 0.5058 14819TIP3 H1 1031 0.648 9.639 12.311 -0.1804 0.0248 0.7139 14819TIP3 H2 1032 0.597 9.780 12.331 -1.0360 -0.4966 2.3861 14820TIP3 OH2 1033 6.578 4.183 11.695 -0.3633 -0.4401 -0.1530 14820TIP3 H1 1034 6.557 4.267 11.736 1.0499 -0.5687 0.8750 14820TIP3 H2 1035 6.658 4.199 11.646 0.2302 -1.3175 0.5057 14821TIP3 OH2 1036 10.067 1.063 9.163 0.2386 0.0663 1.0556 14821TIP3 H1 1037 10.024 1.031 9.083 -0.4198 0.3544 1.2850 14821TIP3 H2 1038 10.012 1.030 9.234 0.3897 0.4648 1.3555 14822TIP3 OH2 1039 11.423 0.774 12.763 0.3152 -0.8591 -0.0170 14822TIP3 H1 1040 11.358 0.839 12.789 0.7970 -0.3754 0.0096 14822TIP3 H2 1041 11.376 0.716 12.703 0.2505 0.4083 -1.2556 14823TIP3 OH2 1042 6.822 9.054 11.305 0.0706 0.2954 0.3464 14823TIP3 H1 1043 6.909 9.039 11.340 0.0607 -0.6861 -0.0089 14823TIP3 H2 1044 6.762 9.022 11.373 -0.0379 1.2933 0.7424 14824TIP3 OH2 1045 8.305 5.364 8.942 -0.2624 0.0405 -0.1593 14824TIP3 H1 1046 8.231 5.399 8.893 0.0270 1.3874 0.3339 14824TIP3 H2 1047 8.276 5.363 9.033 0.1291 0.0567 -0.0315 14825TIP3 OH2 1048 9.754 8.921 2.324 0.1921 0.0644 0.2644 14825TIP3 H1 1049 9.791 8.924 2.236 -0.0047 -0.9297 0.1334 14825TIP3 H2 1050 9.829 8.908 2.381 0.1341 -1.3904 0.0471 14826TIP3 OH2 1051 9.592 8.155 11.830 -0.4522 0.0826 -0.2230 14826TIP3 H1 1052 9.560 8.107 11.906 0.0460 0.2573 0.1044 14826TIP3 H2 1053 9.631 8.088 11.774 -0.9557 -0.0668 -0.4022 14827TIP3 OH2 1054 8.074 4.167 9.595 -0.5599 -0.5522 0.0863 14827TIP3 H1 1055 8.144 4.158 9.660 -1.4112 0.5240 1.1845 14827TIP3 H2 1056 8.021 4.089 9.607 0.9414 -1.8800 -1.4249 14828TIP3 OH2 1057 3.084 3.046 11.212 -0.2480 -1.2638 -0.1371 14828TIP3 H1 1058 3.140 3.030 11.136 0.0679 -1.3886 0.1189 14828TIP3 H2 1059 2.995 3.040 11.178 -0.1131 0.2813 -0.8286 14829TIP3 OH2 1060 7.263 3.424 12.932 0.3991 0.0119 -0.1084 14829TIP3 H1 1061 7.168 3.409 12.934 0.2277 1.0058 0.0184 14829TIP3 H2 1062 7.290 3.395 12.845 -0.2220 0.7381 -0.5616 14830TIP3 OH2 1063 8.038 0.718 11.670 -0.3487 -0.4626 -0.1524 14830TIP3 H1 1064 8.083 0.634 11.676 1.9466 0.7617 1.7975 14830TIP3 H2 1065 8.088 0.767 11.605 -1.0274 -0.2299 -0.5072 14831TIP3 OH2 1066 7.822 3.911 9.385 -0.7289 -0.4219 0.7225 14831TIP3 H1 1067 7.848 3.954 9.304 -2.7444 -0.8944 -0.2329 14831TIP3 H2 1068 7.904 3.877 9.422 0.1555 -0.9056 -1.5504 14832TIP3 OH2 1069 7.602 8.683 11.569 -0.6667 0.2281 -0.0577 14832TIP3 H1 1070 7.596 8.693 11.474 -1.7209 0.9162 0.0561 14832TIP3 H2 1071 7.528 8.733 11.603 -0.7804 -0.6666 1.0909 14833TIP3 OH2 1072 6.882 11.433 0.450 0.3359 -0.2143 -0.5501 14833TIP3 H1 1073 6.844 11.506 0.401 -0.4100 -0.8574 -0.9626 14833TIP3 H2 1074 6.965 11.415 0.406 2.3773 2.6853 1.7382 14834TIP3 OH2 1075 6.523 8.864 12.683 -0.9160 0.1366 -0.5737 14834TIP3 H1 1076 6.462 8.806 12.638 -0.2920 1.0813 -2.8137 14834TIP3 H2 1077 6.502 8.951 12.650 0.4110 0.7254 0.0395 14835TIP3 OH2 1078 3.947 0.143 3.459 -0.2707 -0.5637 0.3215 14835TIP3 H1 1079 3.948 0.059 3.505 0.7812 0.4335 2.2095 14835TIP3 H2 1080 3.880 0.132 3.392 0.3338 -3.1447 0.0378 14836TIP3 OH2 1081 8.630 2.427 2.696 -0.3830 -0.6690 -0.5985 14836TIP3 H1 1082 8.704 2.482 2.672 -0.1777 -1.1379 -1.0723 14836TIP3 H2 1083 8.650 2.395 2.784 -0.7403 0.3978 -0.1142 14837TIP3 OH2 1084 3.265 7.359 2.513 0.5285 -0.0086 0.1793 14837TIP3 H1 1085 3.295 7.417 2.583 1.9754 -0.5063 0.0019 14837TIP3 H2 1086 3.184 7.399 2.482 0.4229 0.7947 1.4257 14838TIP3 OH2 1087 4.411 5.777 11.224 0.0808 -0.8511 -0.2879 14838TIP3 H1 1088 4.435 5.792 11.315 1.4278 -1.8820 -0.4470 14838TIP3 H2 1089 4.400 5.865 11.187 -0.6384 -0.4269 0.8909 14839TIP3 OH2 1090 8.422 10.528 13.216 -0.0552 -0.4208 0.0459 14839TIP3 H1 1091 8.336 10.569 13.208 -1.2722 -2.8561 -0.4439 14839TIP3 H2 1092 8.444 10.535 13.308 -1.1154 -0.3613 0.3065 14840TIP3 OH2 1093 2.447 9.067 0.759 -0.5853 0.1782 0.3786 14840TIP3 H1 1094 2.407 8.994 0.711 -0.5719 0.7075 -0.4594 14840TIP3 H2 1095 2.523 9.029 0.802 1.3984 0.3102 -2.7173 14841TIP3 OH2 1096 4.555 5.465 12.514 0.0540 0.0495 0.1269 14841TIP3 H1 1097 4.479 5.462 12.573 1.6162 1.1557 2.3536 14841TIP3 H2 1098 4.606 5.387 12.538 0.3513 0.1182 -0.2802 14842TIP3 OH2 1099 10.838 2.887 12.508 -0.3003 -0.3638 -0.3331 14842TIP3 H1 1100 10.790 2.955 12.555 -1.1667 -0.2429 -1.3587 14842TIP3 H2 1101 10.914 2.932 12.472 -0.2389 -0.2064 -0.0116 14843TIP3 OH2 1102 0.048 9.233 12.680 -0.2772 0.3095 -0.0424 14843TIP3 H1 1103 0.025 9.163 12.619 -0.4359 0.1164 0.2369 14843TIP3 H2 1104 0.057 9.310 12.625 -0.3967 0.1326 -0.3151 14844TIP3 OH2 1105 5.559 4.524 9.860 0.0547 0.1071 -0.1475 14844TIP3 H1 1106 5.492 4.564 9.915 -0.5323 -0.8463 -0.1448 14844TIP3 H2 1107 5.635 4.515 9.918 0.3017 1.4559 -0.2338 14845TIP3 OH2 1108 2.504 11.460 2.973 -0.0908 0.0216 0.0953 14845TIP3 H1 1109 2.492 11.538 2.920 1.8156 -0.2662 -0.8177 14845TIP3 H2 1110 2.479 11.487 3.061 -0.3932 1.3724 -0.3845 14846TIP3 OH2 1111 1.785 10.759 12.116 -0.2969 0.5536 -0.4571 14846TIP3 H1 1112 1.783 10.841 12.065 3.2692 1.2590 0.2641 14846TIP3 H2 1113 1.753 10.784 12.202 -0.6439 0.8155 -0.6580 14847TIP3 OH2 1114 6.146 6.832 11.064 -0.4439 -0.2831 -0.1237 14847TIP3 H1 1115 6.056 6.845 11.033 -0.5491 0.6729 0.5566 14847TIP3 H2 1116 6.195 6.809 10.985 -1.1021 0.0627 -0.6469 14848TIP3 OH2 1117 2.715 3.196 3.268 -0.3130 -0.1338 -0.0948 14848TIP3 H1 1118 2.707 3.156 3.355 1.0408 -0.3222 -0.0449 14848TIP3 H2 1119 2.660 3.275 3.274 0.3121 0.2398 1.1775 14849TIP3 OH2 1120 0.452 10.314 10.164 0.5242 0.4425 -0.6294 14849TIP3 H1 1121 0.496 10.378 10.108 -1.5642 1.1265 -1.5918 14849TIP3 H2 1122 0.412 10.366 10.233 -1.2154 0.2446 -1.4340 14850TIP3 OH2 1123 9.023 1.088 9.291 0.1126 -0.1847 -0.3672 14850TIP3 H1 1124 8.973 1.058 9.368 -0.3839 -1.3900 -1.1188 14850TIP3 H2 1125 9.109 1.047 9.302 0.5819 0.9411 0.3327 14851TIP3 OH2 1126 1.872 10.864 3.490 -0.3502 0.1599 0.6014 14851TIP3 H1 1127 1.904 10.778 3.515 -1.0870 -0.0461 0.8484 14851TIP3 H2 1128 1.832 10.850 3.404 1.3737 0.6830 -0.3490 14852TIP3 OH2 1129 2.358 11.038 2.168 -0.5281 -0.1652 -0.5994 14852TIP3 H1 1130 2.284 11.090 2.199 -1.7622 -1.5508 -1.1124 14852TIP3 H2 1131 2.420 11.103 2.134 -0.7577 1.1315 1.3343 14853TIP3 OH2 1132 0.501 8.700 12.607 -0.4998 0.0687 -0.2564 14853TIP3 H1 1133 0.537 8.615 12.632 0.0049 0.0584 -0.9976 14853TIP3 H2 1134 0.513 8.755 12.685 0.5968 -0.0956 -0.2910 14854TIP3 OH2 1135 11.483 10.333 4.515 0.3171 0.0276 -0.1327 14854TIP3 H1 1136 11.556 10.321 4.455 0.3588 -0.4459 0.0095 14854TIP3 H2 1137 11.407 10.301 4.467 0.1341 0.8478 -0.4154 14855TIP3 OH2 1138 2.508 5.001 10.032 0.2578 0.0525 -0.8114 14855TIP3 H1 1139 2.520 5.095 10.020 2.4272 -0.0274 0.2457 14855TIP3 H2 1140 2.425 4.993 10.079 0.1865 1.4483 -0.6672 14856TIP3 OH2 1141 10.400 9.699 1.389 0.2698 -0.2420 0.0370 14856TIP3 H1 1142 10.358 9.626 1.434 -0.9963 0.4824 0.0508 14856TIP3 H2 1143 10.349 9.776 1.414 1.3728 0.6098 -0.2485 14857TIP3 OH2 1144 11.242 9.358 1.063 0.2948 0.5521 0.2720 14857TIP3 H1 1145 11.275 9.379 1.150 0.0420 1.2368 0.2134 14857TIP3 H2 1146 11.148 9.376 1.068 0.0135 -0.8607 0.2883 14858TIP3 OH2 1147 10.362 11.487 10.295 -1.2295 -0.4630 0.4720 14858TIP3 H1 1148 10.331 11.573 10.324 0.3104 0.7838 -1.3976 14858TIP3 H2 1149 10.289 11.451 10.245 -1.4718 0.2661 0.2918 14859TIP3 OH2 1150 6.739 1.470 2.804 0.4720 -0.2384 -0.5184 14859TIP3 H1 1151 6.685 1.548 2.802 1.2872 0.3680 0.0712 14859TIP3 H2 1152 6.775 1.468 2.893 0.3251 -1.3857 -0.4634 14860TIP3 OH2 1153 4.750 2.196 13.415 0.0933 -0.1876 0.0413 14860TIP3 H1 1154 4.702 2.132 13.362 -0.0267 0.1757 -0.2877 14860TIP3 H2 1155 4.686 2.264 13.435 0.1870 -0.2275 0.5053 14861TIP3 OH2 1156 5.267 8.701 10.259 0.2103 -0.3779 0.4311 14861TIP3 H1 1157 5.210 8.698 10.335 0.0093 0.5869 0.3321 14861TIP3 H2 1158 5.210 8.685 10.184 0.0434 0.6414 0.3274 14862TIP3 OH2 1159 6.708 10.694 10.321 -0.6094 0.2588 0.1254 14862TIP3 H1 1160 6.694 10.650 10.237 0.3204 -0.5976 0.4099 14862TIP3 H2 1161 6.749 10.777 10.298 2.1276 -1.0811 -0.1548 14863TIP3 OH2 1162 4.962 10.957 1.570 -0.2350 -0.8498 0.2644 14863TIP3 H1 1163 4.884 11.001 1.536 -0.6400 -2.2133 -0.6876 14863TIP3 H2 1164 5.010 10.929 1.491 1.0312 -0.3748 0.8388 14864TIP3 OH2 1165 10.121 7.573 0.574 -0.5177 -0.0644 0.5052 14864TIP3 H1 1166 10.070 7.640 0.529 0.3076 0.7087 0.6824 14864TIP3 H2 1167 10.130 7.605 0.664 -0.8731 -0.8615 0.8374 14865TIP3 OH2 1168 10.918 7.015 2.194 -0.1609 0.5215 0.2736 14865TIP3 H1 1169 10.978 7.008 2.268 0.1683 -0.4982 -0.0716 14865TIP3 H2 1170 10.844 6.958 2.218 0.2501 -0.3379 -0.4527 14866TIP3 OH2 1171 9.598 8.479 11.023 0.6315 0.4454 0.1460 14866TIP3 H1 1172 9.542 8.405 11.047 1.6886 -0.2877 0.3882 14866TIP3 H2 1173 9.623 8.518 11.106 -0.8508 1.8257 0.0039 14867TIP3 OH2 1174 0.758 5.110 8.774 0.2716 -0.0211 -0.3566 14867TIP3 H1 1175 0.757 5.088 8.867 2.1843 0.4137 -0.1790 14867TIP3 H2 1176 0.819 5.184 8.768 0.0241 0.0846 -1.9220 14868TIP3 OH2 1177 2.517 10.312 4.599 0.3900 -0.0190 -0.1801 14868TIP3 H1 1178 2.457 10.379 4.630 0.7424 0.0688 0.3201 14868TIP3 H2 1179 2.549 10.347 4.515 -1.4538 -0.7992 -1.2763 14869TIP3 OH2 1180 6.265 10.425 4.211 0.2495 -0.1643 0.6840 14869TIP3 H1 1181 6.283 10.344 4.259 1.2704 -0.2136 0.2342 14869TIP3 H2 1182 6.303 10.411 4.125 -0.8732 0.2351 0.1014 14870TIP3 OH2 1183 8.990 8.069 8.712 -0.6241 -0.2345 0.4219 14870TIP3 H1 1184 8.974 8.103 8.624 0.7157 -1.2054 -0.2462 14870TIP3 H2 1185 8.941 7.986 8.715 -0.3375 -0.4065 0.4215 14871TIP3 OH2 1186 5.449 7.062 8.704 0.5525 0.2941 0.1187 14871TIP3 H1 1187 5.474 7.153 8.690 0.7410 0.0123 -1.7006 14871TIP3 H2 1188 5.394 7.041 8.628 -0.7387 -0.6737 1.2842 14872TIP3 OH2 1189 10.922 9.985 11.267 0.0981 0.3527 0.1470 14872TIP3 H1 1190 10.955 10.074 11.268 -0.9365 0.8460 -2.3540 14872TIP3 H2 1191 10.946 9.951 11.180 -1.9972 -0.7697 -0.0683 14873TIP3 OH2 1192 2.841 0.173 0.885 0.4363 -0.2754 -0.8805 14873TIP3 H1 1193 2.829 0.088 0.843 -2.2949 -0.2406 -0.3450 14873TIP3 H2 1194 2.788 0.168 0.965 0.2214 1.9118 -0.8263 14874TIP3 OH2 1195 5.788 0.632 12.068 0.2870 0.1469 -0.0783 14874TIP3 H1 1196 5.844 0.619 12.144 -0.9890 0.0600 0.8871 14874TIP3 H2 1197 5.707 0.585 12.089 0.0078 -0.1273 -1.6158 14875TIP3 OH2 1198 8.068 1.799 11.837 -0.6143 -0.8852 0.0793 14875TIP3 H1 1199 8.113 1.815 11.920 0.8600 2.9811 -1.2604 14875TIP3 H2 1200 7.988 1.850 11.843 -0.2943 -0.2284 -0.9851 14876TIP3 OH2 1201 0.067 6.586 0.706 0.5077 -0.3516 0.0744 14876TIP3 H1 1202 0.044 6.659 0.764 -2.5209 -0.5507 -0.7007 14876TIP3 H2 1203 0.124 6.626 0.640 1.6513 0.4978 1.4974 14877TIP3 OH2 1204 5.384 8.923 12.967 -0.5068 0.3804 -0.0974 14877TIP3 H1 1205 5.399 9.013 12.997 -1.2163 1.0469 -1.6370 14877TIP3 H2 1206 5.440 8.914 12.890 0.5895 -0.9746 0.8276 14878TIP3 OH2 1207 1.917 11.586 9.495 0.2158 -0.6517 0.0023 14878TIP3 H1 1208 1.904 11.493 9.515 -0.5611 -0.4498 0.4545 14878TIP3 H2 1209 1.848 11.607 9.432 0.5969 -0.4590 -0.3557 14879TIP3 OH2 1210 3.410 0.575 12.445 -0.1359 -0.0143 0.7335 14879TIP3 H1 1211 3.479 0.538 12.500 -0.3717 -1.0753 0.3264 14879TIP3 H2 1212 3.453 0.647 12.398 1.6414 -2.6308 -1.9485 14880TIP3 OH2 1213 10.935 0.484 1.202 0.4080 -0.0608 0.0547 14880TIP3 H1 1214 11.002 0.439 1.254 0.0536 0.3239 0.8625 14880TIP3 H2 1215 10.894 0.545 1.263 -0.0004 0.4326 -0.6925 14881TIP3 OH2 1216 9.205 8.769 9.246 -0.2469 -0.1741 0.1463 14881TIP3 H1 1217 9.150 8.775 9.324 -2.7891 0.5007 -1.5586 14881TIP3 H2 1218 9.263 8.845 9.252 -0.1784 -0.3015 1.4993 14882TIP3 OH2 1219 8.687 7.344 10.738 -0.7899 -0.0672 0.3649 14882TIP3 H1 1220 8.674 7.395 10.818 -0.3964 2.6504 -1.1789 14882TIP3 H2 1221 8.719 7.408 10.674 2.0596 -2.7469 -1.1361 14883TIP3 OH2 1222 9.160 1.375 3.974 0.0299 -0.0026 -0.5039 14883TIP3 H1 1223 9.217 1.394 3.900 -0.6906 -0.0420 -1.0820 14883TIP3 H2 1224 9.196 1.427 4.046 0.1133 0.8664 -1.1570 14884TIP3 OH2 1225 7.561 10.196 10.478 0.2419 0.5557 0.0728 14884TIP3 H1 1226 7.474 10.230 10.459 -0.3041 -0.8525 -0.0854 14884TIP3 H2 1227 7.590 10.156 10.396 -0.2480 -1.6165 0.8863 14885TIP3 OH2 1228 0.169 7.958 9.623 -0.2550 -0.2865 0.3525 14885TIP3 H1 1229 0.241 7.897 9.603 0.4915 1.2980 -2.3443 14885TIP3 H2 1230 0.110 7.951 9.548 0.5963 3.2382 -0.8261 14886TIP3 OH2 1231 6.043 9.720 2.908 -0.1757 -0.5349 -0.2478 14886TIP3 H1 1232 5.965 9.773 2.925 0.3515 -0.1806 1.2742 14886TIP3 H2 1233 6.116 9.780 2.919 0.3865 -1.3112 0.4312 14887TIP3 OH2 1234 2.418 8.253 0.040 -0.0246 -0.0020 -0.2202 14887TIP3 H1 1235 2.391 8.195 0.110 0.6855 -1.4135 -1.0595 14887TIP3 H2 1236 2.412 8.200 -0.039 1.0849 0.9132 -0.9678 14888TIP3 OH2 1237 9.015 10.356 4.095 -0.1708 -0.0526 0.7396 14888TIP3 H1 1238 8.933 10.322 4.129 -0.2733 -0.9727 -0.3650 14888TIP3 H2 1239 9.080 10.332 4.161 -0.2997 -2.1360 0.1527 14889TIP3 OH2 1240 5.502 11.525 11.380 -0.5454 0.6992 -0.0853 14889TIP3 H1 1241 5.508 11.620 11.368 -1.3865 0.6684 -0.8719 14889TIP3 H2 1242 5.422 11.512 11.430 0.3927 0.4824 1.4329 14890TIP3 OH2 1243 8.907 7.652 8.911 0.1082 -0.2289 0.6728 14890TIP3 H1 1244 8.837 7.607 8.958 -0.5241 -2.0102 -1.7957 14890TIP3 H2 1245 8.940 7.717 8.973 -2.3339 -0.7336 2.6278 14891TIP3 OH2 1246 8.789 7.522 0.207 -0.3417 0.0622 0.1294 14891TIP3 H1 1247 8.743 7.500 0.126 0.6246 0.3630 -0.5169 14891TIP3 H2 1248 8.790 7.441 0.258 0.7828 -0.6987 -1.0304 14892TIP3 OH2 1249 8.330 4.009 3.114 0.2887 0.3508 0.3350 14892TIP3 H1 1250 8.336 4.041 3.024 2.8184 -1.9620 -0.4341 14892TIP3 H2 1251 8.304 3.917 3.105 1.6288 -0.2120 1.8571 14893TIP3 OH2 1252 2.872 8.890 0.518 -0.4733 -0.2149 0.4127 14893TIP3 H1 1253 2.906 8.975 0.489 -0.8368 0.6344 2.3674 14893TIP3 H2 1254 2.891 8.831 0.444 -0.9438 1.6991 -1.3398 14894TIP3 OH2 1255 6.431 9.289 0.694 0.1602 -0.1734 0.6446 14894TIP3 H1 1256 6.513 9.239 0.693 0.2125 -0.1149 -1.2613 14894TIP3 H2 1257 6.460 9.381 0.693 0.1581 -0.1323 -1.8059 14895TIP3 OH2 1258 10.935 7.472 0.079 0.4178 -0.1681 0.2845 14895TIP3 H1 1259 10.919 7.476 0.173 -0.1737 -1.7507 0.2703 14895TIP3 H2 1260 11.030 7.484 0.071 0.4663 0.0484 1.0638 14896TIP3 OH2 1261 9.867 5.407 11.443 -0.4982 -0.0123 -0.2939 14896TIP3 H1 1262 9.911 5.492 11.445 -1.1742 0.3350 0.8901 14896TIP3 H2 1263 9.803 5.412 11.514 -3.3708 0.0035 -2.6968 14897TIP3 OH2 1264 3.074 7.294 9.932 -0.1861 0.0422 -0.2162 14897TIP3 H1 1265 3.069 7.262 9.842 2.0549 -1.9409 0.2749 14897TIP3 H2 1266 3.011 7.240 9.981 0.5262 -0.7704 -0.1619 14898TIP3 OH2 1267 1.672 7.855 12.446 0.0058 0.3165 0.3214 14898TIP3 H1 1268 1.639 7.945 12.437 1.8974 1.1819 1.4874 14898TIP3 H2 1269 1.616 7.804 12.387 -0.5828 2.3716 -1.0358 14899TIP3 OH2 1270 9.585 6.292 11.953 -0.0992 0.5685 -0.2516 14899TIP3 H1 1271 9.507 6.292 11.897 -0.0412 0.7463 -0.3336 14899TIP3 H2 1272 9.551 6.275 12.041 -0.3607 1.7129 -0.1168 14900TIP3 OH2 1273 10.500 11.231 1.931 -0.2978 -0.5710 -0.5930 14900TIP3 H1 1274 10.549 11.312 1.918 0.7781 -1.4535 -2.3451 14900TIP3 H2 1275 10.556 11.163 1.893 -2.2260 -1.8199 -1.3079 14901TIP3 OH2 1276 3.389 7.976 9.866 -0.3364 -0.8393 0.7460 14901TIP3 H1 1277 3.328 7.983 9.792 0.5322 -0.6535 0.0195 14901TIP3 H2 1278 3.469 7.940 9.827 -0.1564 -1.5890 1.7846 14902TIP3 OH2 1279 8.564 2.573 0.179 -0.2195 0.3397 -0.4420 14902TIP3 H1 1280 8.583 2.664 0.201 1.2904 -0.7072 3.7456 14902TIP3 H2 1281 8.473 2.560 0.205 0.0990 0.3049 0.7347 14903TIP3 OH2 1282 10.258 0.338 10.712 -0.7765 -0.1396 0.2333 14903TIP3 H1 1283 10.348 0.325 10.744 -0.4055 1.7703 0.1117 14903TIP3 H2 1284 10.206 0.351 10.792 -0.2945 2.1468 0.2340 14904TIP3 OH2 1285 7.533 4.378 1.040 0.3231 0.1535 0.0661 14904TIP3 H1 1286 7.574 4.384 1.126 0.5838 -0.0723 -0.0415 14904TIP3 H2 1287 7.602 4.347 0.982 -0.1584 -0.8460 -0.0005 14905TIP3 OH2 1288 11.047 4.578 10.576 0.1252 -0.7032 -0.1848 14905TIP3 H1 1289 11.126 4.595 10.626 -0.1312 1.2690 -0.3823 14905TIP3 H2 1290 11.072 4.510 10.513 1.5134 -0.4696 0.0868 14906TIP3 OH2 1291 8.499 11.521 12.495 -0.4463 0.0014 -0.1782 14906TIP3 H1 1292 8.422 11.538 12.550 -1.2593 -2.6768 -0.3230 14906TIP3 H2 1293 8.506 11.598 12.439 -0.8298 1.8909 2.2239 14907TIP3 OH2 1294 2.391 4.358 10.630 -0.1115 -0.1682 -0.5223 14907TIP3 H1 1295 2.388 4.452 10.609 1.4245 -0.3458 -1.6837 14907TIP3 H2 1296 2.400 4.315 10.545 -1.8161 -1.4753 -0.1060 14908TIP3 OH2 1297 0.742 7.843 1.353 -0.1195 0.0645 0.2447 14908TIP3 H1 1298 0.776 7.863 1.441 0.2484 -0.0828 0.1397 14908TIP3 H2 1299 0.796 7.769 1.323 -0.2094 0.1469 -0.1261 14909TIP3 OH2 1300 3.710 4.243 2.532 0.3848 -0.3255 -0.4919 14909TIP3 H1 1301 3.730 4.249 2.625 0.8514 0.2408 -0.6241 14909TIP3 H2 1302 3.782 4.192 2.495 -0.4165 -1.5763 -0.3568 14910TIP3 OH2 1303 9.149 6.650 8.782 0.1222 0.1597 0.0676 14910TIP3 H1 1304 9.092 6.572 8.784 0.0527 0.1982 -0.3481 14910TIP3 H2 1305 9.176 6.662 8.873 -2.1506 1.3149 0.6808 14911TIP3 OH2 1306 4.061 8.330 10.358 0.4291 0.4960 -0.0640 14911TIP3 H1 1307 3.970 8.355 10.346 0.6300 1.0502 -0.4769 14911TIP3 H2 1308 4.110 8.411 10.343 0.8947 0.5735 1.6793 14912TIP3 OH2 1309 7.851 9.069 11.759 0.2672 -0.1162 0.6820 14912TIP3 H1 1310 7.844 9.086 11.665 2.5092 0.3702 0.5451 14912TIP3 H2 1311 7.926 9.122 11.788 1.9005 -2.8932 2.0240 14913TIP3 OH2 1312 9.646 10.509 10.255 0.4388 0.1042 -0.0024 14913TIP3 H1 1313 9.734 10.540 10.278 0.1805 0.1428 0.9797 14913TIP3 H2 1314 9.588 10.550 10.320 0.0465 -2.1889 1.1800 14914TIP3 OH2 1315 11.448 6.750 2.812 0.1002 0.2543 -0.2828 14914TIP3 H1 1316 11.429 6.758 2.719 -0.2641 0.1122 -0.2235 14914TIP3 H2 1317 11.541 6.771 2.820 -0.0806 1.1949 -0.5516 14915TIP3 OH2 1318 9.583 7.510 10.683 0.6758 -0.9038 0.1487 14915TIP3 H1 1319 9.547 7.486 10.769 0.3922 -1.6832 -0.1801 14915TIP3 H2 1320 9.676 7.525 10.700 0.4691 -0.2273 0.7472 14916TIP3 OH2 1321 2.856 6.844 2.525 0.1035 0.0724 0.2283 14916TIP3 H1 1322 2.929 6.808 2.575 0.3482 0.9111 0.4868 14916TIP3 H2 1323 2.864 6.803 2.439 -0.1402 -1.1445 0.7579 14917TIP3 OH2 1324 7.352 9.372 11.035 0.6296 0.2881 -0.2793 14917TIP3 H1 1325 7.394 9.456 11.054 -0.1399 0.0267 3.3051 14917TIP3 H2 1326 7.262 9.395 11.013 0.2962 0.4485 1.1469 14918TIP3 OH2 1327 8.719 7.005 3.023 0.1954 -0.2862 0.5333 14918TIP3 H1 1328 8.736 6.951 3.100 0.4372 1.1437 1.5137 14918TIP3 H2 1329 8.754 6.954 2.950 -0.4303 -1.8703 1.2772 14919TIP3 OH2 1330 2.520 6.078 0.988 0.4198 -0.2880 -0.2811 14919TIP3 H1 1331 2.495 6.111 0.901 1.0505 -1.3065 -0.8687 14919TIP3 H2 1332 2.552 6.156 1.034 2.6407 -0.1182 -1.9139 14920TIP3 OH2 1333 4.373 6.132 0.191 -0.5403 -0.1184 0.0540 14920TIP3 H1 1334 4.305 6.065 0.193 -0.0845 -0.5838 1.0049 14920TIP3 H2 1335 4.416 6.125 0.276 1.0636 -0.2114 -0.7260 14921TIP3 OH2 1336 0.290 9.619 2.305 0.2650 0.3471 -0.0141 14921TIP3 H1 1337 0.266 9.710 2.285 1.7302 1.0803 1.3617 14921TIP3 H2 1338 0.384 9.616 2.289 0.1496 -1.1063 -0.5445 14922TIP3 OH2 1339 10.473 6.964 11.153 -0.4140 0.0098 -0.1001 14922TIP3 H1 1340 10.437 7.015 11.082 -2.8533 -0.3624 0.7648 14922TIP3 H2 1341 10.551 6.922 11.116 0.2640 2.3774 -1.5116 14923TIP3 OH2 1342 6.742 10.339 9.376 0.3098 0.0974 0.7174 14923TIP3 H1 1343 6.699 10.425 9.379 0.3791 0.3525 -2.4323 14923TIP3 H2 1344 6.669 10.276 9.377 0.1026 0.3236 0.2064 14924TIP3 OH2 1345 0.450 8.595 8.504 0.2003 0.2761 -0.4082 14924TIP3 H1 1346 0.428 8.502 8.503 0.2811 0.2584 -0.6906 14924TIP3 H2 1347 0.522 8.604 8.441 0.1525 0.5374 -0.4299 14925TIP3 OH2 1348 1.142 7.826 11.292 -0.9508 -0.0644 0.0091 14925TIP3 H1 1349 1.212 7.891 11.291 -1.3980 0.5522 2.5649 14925TIP3 H2 1350 1.088 7.849 11.217 0.2724 0.9231 -0.6201 14926TIP3 OH2 1351 5.227 6.374 9.242 -0.1885 0.6846 -0.8252 14926TIP3 H1 1352 5.307 6.426 9.247 -0.3221 1.0865 -2.4459 14926TIP3 H2 1353 5.159 6.433 9.276 0.0084 0.7887 -0.6098 14927TIP3 OH2 1354 1.037 5.923 10.928 -0.5852 0.1887 -0.5680 14927TIP3 H1 1355 1.078 5.867 10.862 1.1124 -0.4564 0.9474 14927TIP3 H2 1356 1.072 6.010 10.912 -0.9894 0.2465 -1.1508 14928TIP3 OH2 1357 4.197 0.301 11.794 -0.2814 -0.3007 0.2563 14928TIP3 H1 1358 4.127 0.236 11.789 -0.3637 -0.1124 -2.1542 14928TIP3 H2 1359 4.276 0.254 11.767 -0.0928 0.2583 -0.2013 14929TIP3 OH2 1360 5.890 7.349 8.327 -0.0557 -0.3461 0.1710 14929TIP3 H1 1361 5.877 7.282 8.260 -0.6227 0.4213 -0.5117 14929TIP3 H2 1362 5.806 7.352 8.373 0.3316 -0.8674 0.9300 14930TIP3 OH2 1363 5.898 7.674 9.038 0.8784 0.2470 -0.1573 14930TIP3 H1 1364 5.904 7.723 8.956 -0.3521 2.2967 0.8819 14930TIP3 H2 1365 5.808 7.640 9.040 0.5764 1.0429 0.7452 14931TIP3 OH2 1366 9.782 6.560 0.650 0.0933 -0.3642 0.2375 14931TIP3 H1 1367 9.717 6.554 0.580 0.5273 -1.2900 -0.1034 14931TIP3 H2 1368 9.731 6.563 0.731 -0.3855 -0.6709 -0.0518 14932TIP3 OH2 1369 1.516 9.216 10.963 0.0927 -0.1805 0.6511 14932TIP3 H1 1370 1.441 9.212 11.023 -0.1318 0.6122 0.4319 14932TIP3 H2 1371 1.588 9.177 11.013 -0.4987 -1.1300 0.7918 14933TIP3 OH2 1372 7.260 0.145 3.188 -0.0294 0.4486 -0.4094 14933TIP3 H1 1373 7.309 0.161 3.107 -0.8003 0.5414 -0.8696 14933TIP3 H2 1374 7.292 0.061 3.219 -1.2900 -0.6988 -2.0207 14934TIP3 OH2 1375 4.992 5.918 0.587 0.1605 0.1800 -0.1034 14934TIP3 H1 1376 4.904 5.950 0.567 -0.2501 -0.6852 0.2531 14934TIP3 H2 1377 5.031 5.899 0.501 -0.2127 0.0368 -0.2444 14935TIP3 OH2 1378 10.055 6.149 2.914 -0.0715 -0.9041 -0.4752 14935TIP3 H1 1379 10.045 6.230 2.964 -2.2816 -1.5029 0.1461 14935TIP3 H2 1380 10.089 6.086 2.978 1.1143 -0.6447 -0.8218 14936TIP3 OH2 1381 9.571 7.775 12.101 0.2447 -0.2120 -0.1642 14936TIP3 H1 1382 9.530 7.861 12.105 -0.0154 -0.3891 2.1378 14936TIP3 H2 1383 9.544 7.731 12.181 1.7175 -1.8406 -0.4825 14937TIP3 OH2 1384 5.442 8.869 13.447 -0.4106 0.3801 0.1535 14937TIP3 H1 1385 5.455 8.963 13.439 -1.7708 0.4705 -1.9829 14937TIP3 H2 1386 5.524 8.836 13.484 0.4899 2.2850 -0.0359 14938TIP3 OH2 1387 6.580 3.362 0.502 -0.9717 0.4042 -0.4220 14938TIP3 H1 1388 6.528 3.439 0.525 1.4884 1.9552 0.2327 14938TIP3 H2 1389 6.605 3.376 0.411 -1.9948 -0.5525 -0.8710 14939TIP3 OH2 1390 1.339 10.533 11.775 0.1510 0.0538 -0.3457 14939TIP3 H1 1391 1.315 10.625 11.781 -0.4651 -0.1923 1.5813 14939TIP3 H2 1392 1.424 10.528 11.819 -1.0401 -0.6607 2.0582 14940TIP3 OH2 1393 4.335 3.940 1.433 0.1300 0.0278 -0.4288 14940TIP3 H1 1394 4.272 4.009 1.409 -1.7790 -2.1549 -2.2027 14940TIP3 H2 1395 4.284 3.859 1.431 2.5209 -1.6140 0.4287 14941TIP3 OH2 1396 8.995 1.764 11.056 0.4746 -0.2447 0.0605 14941TIP3 H1 1397 9.016 1.792 11.145 -0.2608 -0.5234 0.3231 14941TIP3 H2 1398 8.936 1.690 11.067 -1.0011 0.7718 -0.6610 14942TIP3 OH2 1399 0.350 5.075 9.276 0.4908 0.1545 0.3152 14942TIP3 H1 1400 0.379 5.148 9.222 -1.2771 0.1474 -0.7445 14942TIP3 H2 1401 0.274 5.109 9.324 1.5827 -0.0612 2.3226 14943TIP3 OH2 1402 3.768 9.348 9.005 -0.2040 -0.3182 0.4947 14943TIP3 H1 1403 3.763 9.376 8.914 0.6379 0.7137 0.7415 14943TIP3 H2 1404 3.690 9.293 9.018 0.1865 -1.2885 -1.0896 14944TIP3 OH2 1405 5.343 7.361 11.648 -0.2279 0.1105 0.6725 14944TIP3 H1 1406 5.319 7.307 11.723 -0.0659 -0.1277 0.5529 14944TIP3 H2 1407 5.364 7.447 11.686 -0.1264 -0.0152 0.9031 14945TIP3 OH2 1408 6.721 9.990 13.245 -0.3674 0.5230 0.0281 14945TIP3 H1 1409 6.665 10.006 13.169 -0.3799 -0.3361 -0.1457 14945TIP3 H2 1410 6.792 9.936 13.211 1.0044 2.1975 0.0665 14946TIP3 OH2 1411 5.784 10.743 9.056 0.1415 0.0058 -0.2695 14946TIP3 H1 1412 5.821 10.794 8.983 1.1008 -2.4235 -1.6041 14946TIP3 H2 1413 5.698 10.716 9.025 -1.0872 2.0857 1.1148 14947TIP3 OH2 1414 5.634 0.355 2.235 0.5049 -0.1090 0.7852 14947TIP3 H1 1415 5.574 0.306 2.179 -0.3358 0.3213 1.2920 14947TIP3 H2 1416 5.643 0.440 2.192 0.4921 -0.0579 0.8842 14948TIP3 OH2 1417 2.564 0.537 8.855 0.2599 -0.3346 -0.3163 14948TIP3 H1 1418 2.502 0.477 8.896 1.3824 -0.3707 1.4255 14948TIP3 H2 1419 2.519 0.622 8.855 1.1840 0.3898 3.8551 14949TIP3 OH2 1420 8.843 9.359 11.758 0.0024 -0.9263 0.6085 14949TIP3 H1 1421 8.915 9.321 11.706 -0.3344 1.1481 -1.5330 14949TIP3 H2 1422 8.887 9.399 11.833 0.9721 -0.6027 -0.1083 14950TIP3 OH2 1423 0.614 8.422 2.166 -0.1094 0.4785 0.0279 14950TIP3 H1 1424 0.633 8.483 2.237 -1.2845 0.1067 0.6983 14950TIP3 H2 1425 0.667 8.452 2.092 -1.0778 2.6459 0.1506 14951TIP3 OH2 1426 5.231 0.234 0.131 0.5062 -0.1005 -0.2091 14951TIP3 H1 1427 5.227 0.147 0.170 2.4514 0.7337 2.0957 14951TIP3 H2 1428 5.217 0.219 0.037 -0.3092 -2.7183 0.2486 14952TIP3 OH2 1429 4.811 10.295 1.473 -0.1159 0.2596 0.3134 14952TIP3 H1 1430 4.799 10.386 1.448 -1.3839 0.1199 0.3339 14952TIP3 H2 1431 4.906 10.282 1.473 0.0158 0.9188 -1.9961 14953TIP3 OH2 1432 10.469 11.492 12.193 0.4664 0.4205 -0.5235 14953TIP3 H1 1433 10.490 11.403 12.222 1.7075 1.0498 0.5838 14953TIP3 H2 1434 10.373 11.497 12.198 0.4539 -0.5007 0.4657 14954TIP3 OH2 1435 10.533 8.411 11.570 -0.4705 -0.7934 0.3668 14954TIP3 H1 1436 10.559 8.360 11.647 0.3512 -0.7076 0.1540 14954TIP3 H2 1437 10.439 8.422 11.580 -0.8859 -3.2896 -0.1133 14955TIP3 OH2 1438 2.208 4.096 9.521 -0.4011 0.1982 -0.0965 14955TIP3 H1 1439 2.272 4.075 9.453 -0.6567 -0.7153 -0.0754 14955TIP3 H2 1440 2.147 4.021 9.520 -1.4669 1.0427 -0.1210 14956TIP3 OH2 1441 11.478 6.626 12.913 0.5332 -0.8638 -0.0391 14956TIP3 H1 1442 11.394 6.645 12.954 0.2489 -3.7926 0.9979 14956TIP3 H2 1443 11.523 6.710 12.911 -2.6722 1.0157 -1.3991 14957TIP3 OH2 1444 5.757 9.638 0.108 -0.0317 -0.2944 0.5394 14957TIP3 H1 1445 5.742 9.548 0.137 -0.8187 -0.3426 0.0123 14957TIP3 H2 1446 5.705 9.692 0.168 0.7650 -0.1336 1.1216 14958TIP3 OH2 1447 0.838 2.720 0.833 -0.2105 -0.2281 0.4066 14958TIP3 H1 1448 0.857 2.670 0.912 -1.1002 -0.0811 0.7301 14958TIP3 H2 1449 0.764 2.776 0.857 1.7842 2.5307 0.5734 14959TIP3 OH2 1450 3.291 8.668 3.039 0.1086 -0.2425 0.4089 14959TIP3 H1 1451 3.326 8.601 3.098 0.4420 -0.7508 -0.3436 14959TIP3 H2 1452 3.220 8.624 2.992 -0.6861 0.3955 0.9912 14960TIP3 OH2 1453 1.915 0.361 1.738 0.5315 -0.8894 -0.0916 14960TIP3 H1 1454 1.896 0.419 1.812 0.5353 -1.7734 0.6088 14960TIP3 H2 1455 1.982 0.409 1.688 -0.6883 0.4917 -0.4927 14961TIP3 OH2 1456 5.630 5.756 3.144 0.3262 -0.3914 -0.2009 14961TIP3 H1 1457 5.617 5.723 3.233 1.3606 -0.9591 -0.2310 14961TIP3 H2 1458 5.590 5.689 3.088 1.7097 -1.2475 -0.2283 14962TIP3 OH2 1459 10.721 5.376 11.247 0.0827 0.1968 -0.3337 14962TIP3 H1 1460 10.813 5.398 11.261 -0.2861 2.3655 -0.9761 14962TIP3 H2 1461 10.678 5.460 11.233 -2.1880 -0.6860 0.8964 14963TIP3 OH2 1462 10.238 6.811 10.103 0.3157 0.3236 0.5336 14963TIP3 H1 1463 10.249 6.719 10.079 1.8520 0.7864 -0.7383 14963TIP3 H2 1464 10.319 6.832 10.149 0.8130 1.4882 -0.8081 14964TIP3 OH2 1465 7.228 10.097 10.949 -0.1711 -0.3307 -0.2011 14964TIP3 H1 1466 7.146 10.075 10.904 -0.3759 1.0640 -0.5817 14964TIP3 H2 1467 7.199 10.141 11.029 0.2005 -0.3165 -0.0767 14965TIP3 OH2 1468 11.626 7.922 9.382 -0.1605 0.3149 -0.2740 14965TIP3 H1 1469 11.556 7.896 9.442 0.0816 0.1220 -0.0727 14965TIP3 H2 1470 11.582 7.932 9.297 -0.3448 -0.2998 -0.2575 14966TIP3 OH2 1471 11.511 6.840 12.635 0.5883 -0.4967 -0.9768 14966TIP3 H1 1472 11.518 6.920 12.584 -0.1852 0.0079 -0.3208 14966TIP3 H2 1473 11.477 6.775 12.573 0.7248 -0.1866 -1.3774 14967TIP3 OH2 1474 9.125 8.865 3.081 0.8999 -0.0273 0.6010 14967TIP3 H1 1475 9.183 8.789 3.088 0.1491 -0.5515 1.4114 14967TIP3 H2 1476 9.151 8.921 3.154 -0.0593 -0.6022 1.4117 14968TIP3 OH2 1477 4.011 8.981 3.185 0.3341 0.3614 -0.2820 14968TIP3 H1 1478 4.051 8.940 3.109 -0.2177 0.9241 -0.8899 14968TIP3 H2 1479 4.006 9.074 3.163 0.4841 0.5825 0.5845 14969TIP3 OH2 1480 9.032 10.079 4.017 0.5371 -0.1746 -0.1987 14969TIP3 H1 1481 9.080 10.154 3.982 0.4601 0.2693 0.6335 14969TIP3 H2 1482 8.943 10.111 4.030 -0.1723 -1.1455 -2.2468 14970TIP3 OH2 1483 7.813 8.327 11.137 0.1727 -0.0311 0.0043 14970TIP3 H1 1484 7.893 8.281 11.109 -0.4258 -0.1956 -1.5382 14970TIP3 H2 1485 7.844 8.393 11.199 1.3830 -0.7379 0.1928 14971TIP3 OH2 1486 10.512 5.781 0.785 -0.3125 0.3533 0.1508 14971TIP3 H1 1487 10.597 5.780 0.741 0.0609 -1.8149 0.8016 14971TIP3 H2 1488 10.511 5.865 0.831 1.7310 0.2207 0.5568 14972TIP3 OH2 1489 10.795 4.034 2.064 0.1124 1.1842 0.3314 14972TIP3 H1 1490 10.775 4.113 2.113 -0.2612 0.7992 0.8046 14972TIP3 H2 1491 10.718 3.978 2.075 0.7810 0.3361 0.8512 14973TIP3 OH2 1492 10.693 9.755 4.082 -0.0564 -0.6806 -0.2665 14973TIP3 H1 1493 10.753 9.695 4.126 -1.2780 -0.1298 2.3247 14973TIP3 H2 1494 10.606 9.729 4.113 -0.7092 1.6739 0.0401 14974TIP3 OH2 1495 4.041 9.051 11.198 -0.2569 -0.5445 0.3130 14974TIP3 H1 1496 3.964 9.095 11.161 -0.5236 -0.8744 0.4732 14974TIP3 H2 1497 4.104 9.122 11.213 -0.3269 -0.3468 -0.3205 14975TIP3 OH2 1498 5.662 7.143 13.354 -0.3720 0.4951 0.1286 14975TIP3 H1 1499 5.745 7.190 13.350 -0.7067 1.2420 1.3813 14975TIP3 H2 1500 5.644 7.133 13.447 -1.4262 -0.1354 -0.1182 14976TIP3 OH2 1501 11.328 3.507 1.891 -0.1711 0.3854 0.1994 14976TIP3 H1 1502 11.361 3.564 1.959 1.0978 0.1136 -0.1627 14976TIP3 H2 1503 11.276 3.564 1.835 0.7562 1.1200 0.0609 14977TIP3 OH2 1504 11.004 2.885 13.108 0.2212 -0.2486 0.8885 14977TIP3 H1 1505 10.995 2.929 13.024 1.9528 -0.5958 0.5010 14977TIP3 H2 1506 10.929 2.916 13.159 -0.0750 1.0593 -0.2900 14978TIP3 OH2 1507 0.929 5.817 0.946 -0.2046 -0.4115 0.1014 14978TIP3 H1 1508 0.837 5.794 0.954 -0.2884 -0.3082 -0.5041 14978TIP3 H2 1509 0.972 5.772 1.018 -0.9721 0.8881 1.4319 14979TIP3 OH2 1510 6.452 4.004 11.836 -0.4094 -0.2056 -0.3112 14979TIP3 H1 1511 6.494 3.932 11.791 0.0781 -0.0299 -0.1394 14979TIP3 H2 1512 6.492 4.083 11.798 -2.3590 0.0702 -1.9683 14980TIP3 OH2 1513 1.258 5.475 9.593 0.1441 0.3391 -0.4332 14980TIP3 H1 1514 1.282 5.559 9.554 -0.2068 -0.5494 -2.6939 14980TIP3 H2 1515 1.336 5.421 9.583 0.8420 0.6927 2.2047 14981TIP3 OH2 1516 4.557 3.050 4.176 0.3968 -0.3422 0.2787 14981TIP3 H1 1517 4.512 2.969 4.153 -0.1514 0.1205 -0.2977 14981TIP3 H2 1518 4.648 3.033 4.155 0.1502 -0.4928 -0.7192 14982TIP3 OH2 1519 6.625 1.558 8.730 0.1899 -0.2987 0.1741 14982TIP3 H1 1520 6.616 1.598 8.643 -1.1742 -1.2081 -0.1325 14982TIP3 H2 1521 6.594 1.625 8.791 -1.1966 -0.5206 -0.2576 14983TIP3 OH2 1522 11.146 3.674 1.667 0.2654 0.6471 0.2215 14983TIP3 H1 1523 11.111 3.752 1.624 -0.2106 0.0604 -0.4838 14983TIP3 H2 1524 11.241 3.689 1.668 0.2288 0.9973 -0.4055 14984TIP3 OH2 1525 8.179 4.464 8.951 0.0723 0.0884 -0.1289 14984TIP3 H1 1526 8.121 4.456 9.027 -0.7251 -0.6260 -0.7958 14984TIP3 H2 1527 8.163 4.553 8.918 0.6037 0.4948 0.6605 14985TIP3 OH2 1528 5.179 9.057 1.337 -0.1466 0.2998 -0.0692 14985TIP3 H1 1529 5.245 9.112 1.294 0.8147 -1.5909 -1.1218 14985TIP3 H2 1530 5.095 9.093 1.308 0.4699 0.5557 -1.6171 14986TIP3 OH2 1531 8.267 11.028 9.470 -0.0615 0.3211 0.2835 14986TIP3 H1 1532 8.181 11.069 9.462 -0.5501 -0.5088 1.0810 14986TIP3 H2 1533 8.291 11.039 9.562 0.8400 0.8224 0.0046 14987TIP3 OH2 1534 2.054 6.572 11.678 0.1752 0.2575 0.1880 14987TIP3 H1 1535 2.099 6.656 11.689 -0.9246 1.1494 -1.7156 14987TIP3 H2 1536 1.983 6.590 11.618 0.1898 -2.1703 -0.6746 14988TIP3 OH2 1537 4.296 7.420 11.421 0.0290 -0.6283 -0.0765 14988TIP3 H1 1538 4.260 7.474 11.351 -3.1286 1.0298 2.5430 14988TIP3 H2 1539 4.275 7.330 11.396 -2.1497 0.0174 -0.7307 14989TIP3 OH2 1540 0.414 7.753 0.624 -0.5202 0.0089 0.2829 14989TIP3 H1 1541 0.444 7.695 0.554 1.0579 -1.1857 1.8633 14989TIP3 H2 1542 0.493 7.797 0.654 -1.2814 0.9920 0.9176 14990TIP3 OH2 1543 10.664 9.354 9.707 0.0330 -0.0824 -0.0659 14990TIP3 H1 1544 10.755 9.369 9.681 0.2605 -0.4787 0.4805 14990TIP3 H2 1545 10.668 9.344 9.802 -0.3686 -1.5705 -0.1817 14991TIP3 OH2 1546 0.811 9.363 10.351 0.4213 -0.0300 -0.0443 14991TIP3 H1 1547 0.900 9.397 10.344 -0.3557 2.0368 -0.8045 14991TIP3 H2 1548 0.798 9.346 10.444 0.9963 1.5534 0.3579 14992TIP3 OH2 1549 2.727 2.701 11.246 -0.6131 -0.6931 0.7081 14992TIP3 H1 1550 2.774 2.739 11.172 -1.1765 0.1672 0.7727 14992TIP3 H2 1551 2.786 2.634 11.280 -0.0800 -0.6621 -0.1244 14993TIP3 OH2 1552 8.798 7.196 11.349 -0.2375 0.1853 -0.0638 14993TIP3 H1 1553 8.855 7.220 11.276 -0.4919 0.0179 -0.3217 14993TIP3 H2 1554 8.718 7.245 11.334 0.3332 1.5497 1.0791 14994TIP3 OH2 1555 8.294 6.611 12.213 -0.0041 -0.3680 -0.1671 14994TIP3 H1 1556 8.382 6.622 12.249 -1.1776 -0.9982 3.3074 14994TIP3 H2 1557 8.289 6.519 12.189 -0.1073 -0.6738 0.9740 14995TIP3 OH2 1558 7.955 8.766 0.414 -0.4750 0.2524 0.1503 14995TIP3 H1 1559 8.027 8.702 0.415 -1.3930 -0.8277 1.4515 14995TIP3 H2 1560 7.994 8.846 0.448 0.3169 -0.0930 0.0881 14996TIP3 OH2 1561 9.735 4.929 10.836 0.6222 -0.2875 0.0165 14996TIP3 H1 1562 9.738 4.992 10.764 1.2062 -1.0016 -0.6087 14996TIP3 H2 1563 9.692 4.852 10.799 0.3961 -0.4564 0.6148 14997TIP3 OH2 1564 2.727 6.890 8.454 -0.1944 0.0237 0.4543 14997TIP3 H1 1565 2.758 6.920 8.368 0.5029 -0.1674 0.6328 14997TIP3 H2 1566 2.632 6.897 8.448 -0.1631 -0.0668 -0.3653 14998TIP3 OH2 1567 0.318 8.231 0.877 0.3193 -0.8336 0.2895 14998TIP3 H1 1568 0.307 8.137 0.885 0.2294 -0.8858 -0.3824 14998TIP3 H2 1569 0.356 8.244 0.790 -2.5116 -0.0652 -0.9728 14999TIP3 OH2 1570 5.772 7.816 0.765 0.0535 0.5127 0.1064 14999TIP3 H1 1571 5.769 7.821 0.860 1.0397 1.8380 0.0914 14999TIP3 H2 1572 5.744 7.727 0.745 -1.5631 0.6477 1.5443 15000TIP3 OH2 1573 2.774 7.139 11.566 -0.2901 -0.0939 0.6724 15000TIP3 H1 1574 2.681 7.117 11.575 -0.5611 0.2080 -1.0752 15000TIP3 H2 1575 2.819 7.077 11.623 -1.3553 -2.2515 -0.7148 15001TIP3 OH2 1576 10.978 5.460 3.231 0.0839 -0.0696 0.0629 15001TIP3 H1 1577 10.966 5.453 3.326 -1.0805 -0.9809 -0.1227 15001TIP3 H2 1578 11.041 5.392 3.209 0.6801 0.4194 0.2196 15002TIP3 OH2 1579 4.930 0.991 10.033 0.0127 0.1035 -0.7037 15002TIP3 H1 1580 5.009 0.975 10.086 -0.7763 -0.9519 0.1954 15002TIP3 H2 1581 4.927 1.087 10.024 -1.5036 0.7641 3.9622 15003TIP3 OH2 1582 9.159 2.317 8.442 0.4817 -0.1851 -0.5546 15003TIP3 H1 1583 9.127 2.335 8.354 -1.0150 1.4207 0.2508 15003TIP3 H2 1584 9.121 2.233 8.466 -1.7722 0.8513 -0.2936 15004TIP3 OH2 1585 1.829 3.945 0.194 0.3821 -0.2655 -0.0840 15004TIP3 H1 1586 1.740 3.949 0.228 -0.8017 -1.1357 -2.8344 15004TIP3 H2 1587 1.857 3.854 0.210 0.2744 -0.3528 -0.3916 15005TIP3 OH2 1588 8.116 10.116 10.940 -0.2842 0.6719 -0.2817 15005TIP3 H1 1589 8.046 10.111 11.005 0.5841 2.1539 0.8424 15005TIP3 H2 1590 8.186 10.164 10.984 0.1981 2.1015 -2.4386 15006TIP3 OH2 1591 2.448 10.049 1.413 0.0615 -0.0426 0.2908 15006TIP3 H1 1592 2.454 10.100 1.332 -1.3269 0.6906 0.6175 15006TIP3 H2 1593 2.385 10.097 1.467 -0.3130 -1.4161 1.1315 15007TIP3 OH2 1594 4.010 7.123 11.768 -0.0371 0.4976 0.1620 15007TIP3 H1 1595 4.033 7.077 11.849 -0.4377 -0.3810 -0.2220 15007TIP3 H2 1596 4.091 7.168 11.743 -0.2573 1.9170 1.7790 15008TIP3 OH2 1597 3.192 4.910 9.972 0.1367 0.1558 0.8883 15008TIP3 H1 1598 3.192 4.970 10.046 -0.1740 -0.1010 1.0992 15008TIP3 H2 1599 3.116 4.935 9.920 0.4568 0.4552 0.5532 15009TIP3 OH2 1600 10.885 5.530 10.924 -0.5231 0.1010 -0.1355 15009TIP3 H1 1601 10.885 5.436 10.938 -0.2137 0.2713 1.1102 15009TIP3 H2 1602 10.808 5.546 10.869 -1.2914 -0.7457 0.6525 15010TIP3 OH2 1603 3.833 8.973 12.246 -0.0332 -0.0209 0.0268 15010TIP3 H1 1604 3.815 8.954 12.154 -2.4158 2.3665 -0.1176 15010TIP3 H2 1605 3.850 9.067 12.249 1.8580 -0.3338 1.8463 15011TIP3 OH2 1606 8.042 4.224 3.168 -0.2865 0.7579 0.1090 15011TIP3 H1 1607 8.126 4.264 3.192 1.0262 -1.8622 0.2163 15011TIP3 H2 1608 8.013 4.276 3.092 2.5852 0.4239 -1.3808 15012TIP3 OH2 1609 7.231 9.780 12.090 0.0197 0.1483 -1.1839 15012TIP3 H1 1610 7.161 9.770 12.154 0.6075 2.1649 -0.1458 15012TIP3 H2 1611 7.187 9.771 12.005 -1.2620 0.1679 -0.5448 15013TIP3 OH2 1612 2.265 4.528 4.759 -0.2851 -0.0561 -0.0836 15013TIP3 H1 1613 2.332 4.550 4.695 -0.6755 -1.8993 -1.2002 15013TIP3 H2 1614 2.182 4.539 4.712 -0.5328 -2.8495 -0.4595 15014TIP3 OH2 1615 7.547 4.962 3.781 0.0238 -0.2792 0.3092 15014TIP3 H1 1616 7.529 5.048 3.819 -1.2529 -0.7020 0.7098 15014TIP3 H2 1617 7.576 4.909 3.855 0.0572 -0.4034 0.2069 15015TIP3 OH2 1618 9.651 1.485 1.228 -0.0157 -0.0052 -0.0710 15015TIP3 H1 1619 9.655 1.517 1.138 0.5492 -0.0649 -0.0687 15015TIP3 H2 1620 9.742 1.475 1.254 -0.1297 1.3620 0.9980 15016TIP3 OH2 1621 9.683 1.490 12.194 0.2571 0.1054 -0.5300 15016TIP3 H1 1622 9.587 1.491 12.194 0.2482 -0.1101 -1.1046 15016TIP3 H2 1623 9.708 1.580 12.176 0.1699 0.2700 0.1622 15017TIP3 OH2 1624 2.112 4.144 0.323 -0.0063 -0.5190 0.3043 15017TIP3 H1 1625 2.034 4.187 0.359 0.9140 2.3835 -0.8158 15017TIP3 H2 1626 2.161 4.216 0.282 3.3170 -2.1921 1.0296 15018TIP3 OH2 1627 5.103 7.561 10.065 0.4224 -0.1228 -0.1623 15018TIP3 H1 1628 5.035 7.629 10.067 0.7627 0.2357 -0.8031 15018TIP3 H2 1629 5.105 7.528 10.155 -0.8341 -0.3730 -0.1951 15019TIP3 OH2 1630 1.976 1.156 4.195 0.2169 -0.3421 -0.2006 15019TIP3 H1 1631 2.061 1.124 4.163 -0.9229 -2.5264 -1.2202 15019TIP3 H2 1632 1.962 1.237 4.146 1.1405 -0.6130 -0.9537 15020TIP3 OH2 1633 0.904 7.687 0.867 -0.2597 0.1547 -0.6277 15020TIP3 H1 1634 0.939 7.637 0.941 -1.7028 1.9633 1.4410 15020TIP3 H2 1635 0.981 7.713 0.816 0.6796 -2.1680 -0.4935 15021TIP3 OH2 1636 4.147 10.839 9.113 0.6220 -0.5867 0.3457 15021TIP3 H1 1637 4.074 10.832 9.051 1.3238 -1.4235 -0.4159 15021TIP3 H2 1638 4.154 10.933 9.131 0.5280 -0.3033 -1.0070 15022TIP3 OH2 1639 1.997 3.089 13.214 -0.1632 -0.5036 0.4422 15022TIP3 H1 1640 2.046 3.007 13.207 -1.5924 -1.3870 0.4843 15022TIP3 H2 1641 2.002 3.128 13.127 -0.0812 -0.9939 0.2288 15023TIP3 OH2 1642 6.332 3.486 12.410 -0.4175 -0.3369 0.5195 15023TIP3 H1 1643 6.263 3.423 12.432 1.1409 -1.8106 1.4331 15023TIP3 H2 1644 6.305 3.568 12.452 -1.7368 -0.7923 0.6040 15024TIP3 OH2 1645 2.057 2.366 4.027 -0.3684 -0.3746 0.0933 15024TIP3 H1 1646 1.984 2.409 3.984 -0.4351 1.4247 1.8595 15024TIP3 H2 1647 2.016 2.300 4.083 -0.4782 -0.6825 -0.3403 15025TIP3 OH2 1648 7.654 5.243 3.182 0.0889 -0.4907 0.0484 15025TIP3 H1 1649 7.564 5.256 3.213 -0.3231 -1.3630 -0.7186 15025TIP3 H2 1650 7.704 5.226 3.261 -1.0156 -3.1059 0.2986 15026TIP3 OH2 1651 0.670 2.634 13.145 -0.3573 -0.3976 0.3349 15026TIP3 H1 1652 0.583 2.602 13.169 -0.6665 -0.0192 -0.2556 15026TIP3 H2 1653 0.687 2.595 13.059 0.3632 -1.0413 0.7659 15027TIP3 OH2 1654 6.519 2.283 13.195 0.1371 0.1361 -0.3028 15027TIP3 H1 1655 6.584 2.338 13.239 -0.4541 1.2385 -0.7865 15027TIP3 H2 1656 6.519 2.202 13.246 0.5010 0.8386 0.8623 15028TIP3 OH2 1657 10.896 1.489 10.971 0.1036 -0.5456 0.3216 15028TIP3 H1 1658 10.928 1.518 10.886 -0.0275 -0.0444 0.4424 15028TIP3 H2 1659 10.834 1.556 10.998 0.2983 -0.5947 0.9064 15029TIP3 OH2 1660 8.083 3.767 9.400 -0.1521 -0.2478 0.1021 15029TIP3 H1 1661 8.161 3.822 9.401 0.2264 -0.7253 -1.3149 15029TIP3 H2 1662 8.104 3.694 9.459 0.6061 -0.5499 -0.5371 15030TIP3 OH2 1663 11.617 5.638 12.039 0.0718 -0.2139 0.2842 15030TIP3 H1 1664 11.580 5.713 11.991 -0.0114 -0.5321 -0.1559 15030TIP3 H2 1665 11.600 5.658 12.131 -1.3041 -0.4140 0.0850 15031TIP3 OH2 1666 3.549 6.453 3.739 0.1808 -1.0663 0.4945 15031TIP3 H1 1667 3.570 6.360 3.741 0.1151 -1.0694 2.2551 15031TIP3 H2 1668 3.626 6.496 3.776 -0.4643 -0.5661 1.2781 15032TIP3 OH2 1669 6.691 6.496 0.880 -0.2503 -0.1225 0.4618 15032TIP3 H1 1670 6.720 6.577 0.923 -2.3298 0.2121 1.3940 15032TIP3 H2 1671 6.661 6.525 0.793 2.1723 -0.4926 -0.5588 15033TIP3 OH2 1672 1.473 4.335 13.245 0.8262 -0.2594 0.2136 15033TIP3 H1 1673 1.465 4.406 13.308 -0.5712 -1.2615 1.1996 15033TIP3 H2 1674 1.451 4.256 13.294 -1.1348 -0.9831 -1.6882 15034TIP3 OH2 1675 2.088 6.304 13.197 -0.2133 -0.3577 0.2629 15034TIP3 H1 1676 2.134 6.370 13.145 -0.4590 0.6533 1.2833 15034TIP3 H2 1677 1.997 6.313 13.171 -0.4115 0.4943 1.1875 15035TIP3 OH2 1678 6.805 5.973 10.589 -0.1405 -0.3424 0.2530 15035TIP3 H1 1679 6.863 5.898 10.604 -1.2535 -0.7779 2.9238 15035TIP3 H2 1680 6.716 5.937 10.595 -0.7136 0.9274 -0.1222 15036TIP3 OH2 1681 6.677 10.306 12.380 -0.1706 -0.5694 0.0565 15036TIP3 H1 1682 6.690 10.215 12.355 2.3771 -0.8480 2.0785 15036TIP3 H2 1683 6.654 10.350 12.297 2.6215 -2.3041 -1.8110 15037TIP3 OH2 1684 3.363 0.365 2.224 -0.1326 -0.3778 -0.1487 15037TIP3 H1 1685 3.407 0.384 2.307 -0.1512 -1.4171 0.1102 15037TIP3 H2 1686 3.280 0.412 2.230 -1.2482 -2.3757 1.5028 15038TIP3 OH2 1687 8.808 4.466 8.494 0.1649 -0.3087 0.4606 15038TIP3 H1 1688 8.753 4.422 8.428 1.8802 -0.4624 -0.9465 15038TIP3 H2 1689 8.803 4.559 8.471 0.3199 -0.2995 0.4617 15039TIP3 OH2 1690 9.602 5.764 11.891 0.1559 0.2978 -0.0051 15039TIP3 H1 1691 9.556 5.690 11.851 1.0906 0.1382 -0.8589 15039TIP3 H2 1692 9.625 5.819 11.816 0.9840 0.5632 0.4406 15040TIP3 OH2 1693 0.443 1.664 9.846 0.4071 -0.1534 0.1085 15040TIP3 H1 1694 0.450 1.715 9.927 -0.1089 -0.8740 0.6150 15040TIP3 H2 1695 0.473 1.724 9.777 -2.9848 1.9510 0.2390 15041TIP3 OH2 1696 7.077 6.744 9.786 -0.2606 -0.0509 0.2307 15041TIP3 H1 1697 7.163 6.785 9.786 0.4062 -1.3690 2.1447 15041TIP3 H2 1698 7.071 6.701 9.701 0.1407 1.6038 -0.6915 15042TIP3 OH2 1699 4.405 4.907 12.144 0.2961 -0.5559 0.3380 15042TIP3 H1 1700 4.367 4.922 12.058 -0.6337 -1.5699 0.5505 15042TIP3 H2 1701 4.481 4.965 12.147 0.7534 -0.9983 -1.4177 15043TIP3 OH2 1702 6.181 6.749 1.089 0.2982 0.3519 -0.8095 15043TIP3 H1 1703 6.134 6.677 1.048 1.4057 -1.2117 0.5619 15043TIP3 H2 1704 6.127 6.826 1.069 -1.5684 -0.9950 -1.2959 15044TIP3 OH2 1705 9.407 9.085 13.351 -0.3794 0.2853 0.5998 15044TIP3 H1 1706 9.414 9.056 13.442 0.7342 2.0926 1.1621 15044TIP3 H2 1707 9.335 9.034 13.314 0.4643 -1.9388 1.8901 15045TIP3 OH2 1708 0.450 9.519 0.153 -0.3675 -0.6055 0.0000 15045TIP3 H1 1709 0.455 9.476 0.067 -0.6685 0.0659 -0.3573 15045TIP3 H2 1710 0.531 9.493 0.197 -0.5281 -1.5156 -0.2178 15046TIP3 OH2 1711 1.453 6.989 0.399 -0.8219 -0.5222 -0.3783 15046TIP3 H1 1712 1.468 7.049 0.472 -1.2686 0.8373 -1.3722 15046TIP3 H2 1713 1.531 6.999 0.343 -1.0600 -0.6122 -0.7274 15047TIP3 OH2 1714 0.704 6.201 9.400 0.0094 -0.5822 -0.1401 15047TIP3 H1 1715 0.746 6.278 9.437 -0.3496 -0.6739 0.4631 15047TIP3 H2 1716 0.659 6.160 9.473 0.3066 -1.4413 -0.4246 15048TIP3 OH2 1717 11.122 5.363 9.512 0.2568 -0.3863 0.2604 15048TIP3 H1 1718 11.193 5.427 9.523 -0.4529 0.2828 1.0939 15048TIP3 H2 1719 11.042 5.416 9.509 -0.2891 -1.1927 0.2551 15049TIP3 OH2 1720 11.530 2.838 12.320 0.2283 0.4132 0.0354 15049TIP3 H1 1721 11.618 2.855 12.353 1.5792 -0.7823 -2.6576 15049TIP3 H2 1722 11.520 2.897 12.245 0.1828 -1.8258 -1.8335 15050TIP3 OH2 1723 7.153 10.709 11.911 -0.7007 0.1739 -1.1099 15050TIP3 H1 1724 7.096 10.644 11.869 0.7750 -1.1274 -1.2384 15050TIP3 H2 1725 7.221 10.656 11.954 0.7617 1.6334 -1.5135 15051TIP3 OH2 1726 4.344 6.461 13.217 0.1923 0.0855 -0.2929 15051TIP3 H1 1727 4.339 6.426 13.129 1.1521 -0.6110 -0.0787 15051TIP3 H2 1728 4.408 6.532 13.211 -0.6995 0.9060 -0.4195 15052TIP3 OH2 1729 2.371 4.291 0.463 -0.3822 0.1192 0.1407 15052TIP3 H1 1730 2.399 4.342 0.388 -1.0545 0.0435 -0.1700 15052TIP3 H2 1731 2.352 4.357 0.531 0.2328 0.1849 0.2486 15053TIP3 OH2 1732 11.276 0.393 12.861 0.2275 0.3653 -0.1859 15053TIP3 H1 1733 11.235 0.479 12.868 -0.8453 -0.2300 1.4389 15053TIP3 H2 1734 11.365 0.412 12.832 0.4179 2.1656 1.3268 15054TIP3 OH2 1735 2.808 5.095 1.126 0.0300 -0.6814 0.2213 15054TIP3 H1 1736 2.901 5.117 1.122 -0.6586 3.0614 0.8498 15054TIP3 H2 1737 2.791 5.078 1.218 0.0159 -1.0073 0.1594 15055TIP3 OH2 1738 2.621 5.264 0.339 -0.0632 0.2735 0.2556 15055TIP3 H1 1739 2.678 5.191 0.318 -0.0530 -0.2273 1.9072 15055TIP3 H2 1740 2.675 5.324 0.391 -0.8497 0.0575 1.3647 15056TIP3 OH2 1741 7.934 5.922 12.289 -0.1015 0.0365 0.0169 15056TIP3 H1 1742 7.869 5.875 12.341 -0.2274 0.4223 0.2121 15056TIP3 H2 1743 8.006 5.940 12.350 0.3106 -0.6279 -0.2659 15057TIP3 OH2 1744 7.942 6.228 9.191 -0.0855 0.4258 0.1990 15057TIP3 H1 1745 8.027 6.230 9.146 -0.9246 -0.9081 -1.5357 15057TIP3 H2 1746 7.879 6.256 9.125 -1.1607 0.2041 1.1045 15058TIP3 OH2 1747 1.104 3.407 10.857 -0.2700 0.0463 -0.3879 15058TIP3 H1 1748 1.164 3.345 10.900 -1.2759 -1.2743 -0.8284 15058TIP3 H2 1749 1.050 3.441 10.928 0.1365 0.2727 -0.1794 15059TIP3 OH2 1750 9.191 7.799 1.181 -0.4006 -0.6006 -0.1135 15059TIP3 H1 1751 9.253 7.743 1.228 -1.1111 -2.0050 -0.7984 15059TIP3 H2 1752 9.174 7.871 1.241 2.7044 0.4570 -0.2829 15060TIP3 OH2 1753 7.876 1.051 13.462 -0.0862 -0.4090 -0.4817 15060TIP3 H1 1754 7.862 1.099 13.380 -1.0940 -1.4702 -0.9640 15060TIP3 H2 1755 7.788 1.023 13.488 0.4004 -1.3910 0.1495 15061TIP3 OH2 1756 0.606 7.881 10.305 -0.5840 0.4716 0.2956 15061TIP3 H1 1757 0.532 7.823 10.285 1.1332 -1.9092 0.3218 15061TIP3 H2 1758 0.629 7.859 10.396 -0.5947 2.0746 0.7007 15062TIP3 OH2 1759 8.186 0.329 9.396 0.5879 -0.7275 0.4455 15062TIP3 H1 1760 8.267 0.360 9.437 0.5006 1.2403 -0.7547 15062TIP3 H2 1761 8.215 0.279 9.320 0.7150 0.7661 -0.5247 15063TIP3 OH2 1762 7.622 7.678 11.189 0.3828 -0.3093 -0.1652 15063TIP3 H1 1763 7.629 7.616 11.116 -0.9472 -0.6383 -0.0303 15063TIP3 H2 1764 7.668 7.636 11.261 -1.3972 -1.6634 0.2423 15064TIP3 OH2 1765 8.664 1.520 9.858 0.3011 -0.7758 0.3426 15064TIP3 H1 1766 8.758 1.514 9.875 0.0163 -1.7768 1.7134 15064TIP3 H2 1767 8.632 1.581 9.924 -0.1438 -1.0877 0.4165 15065TIP3 OH2 1768 4.146 9.971 10.076 -0.1483 0.1510 0.1694 15065TIP3 H1 1769 4.134 9.908 10.006 -1.8460 1.5657 -0.9114 15065TIP3 H2 1770 4.223 9.940 10.124 0.4141 -1.4525 -1.6484 15066TIP3 OH2 1771 10.101 4.304 11.045 0.5522 0.2317 -0.0060 15066TIP3 H1 1772 10.043 4.336 11.113 0.4342 0.9862 -0.4482 15066TIP3 H2 1773 10.044 4.254 10.986 0.1012 1.9722 -1.0897 15067TIP3 OH2 1774 11.604 11.039 3.232 0.4055 0.1496 -0.1863 15067TIP3 H1 1775 11.513 11.040 3.202 0.4845 2.0259 -0.5212 15067TIP3 H2 1776 11.607 11.107 3.300 1.6497 0.4648 -0.5314 15068TIP3 OH2 1777 5.927 7.425 11.133 -1.2775 0.7132 -0.1044 15068TIP3 H1 1778 5.903 7.517 11.145 0.3864 1.0591 0.9474 15068TIP3 H2 1779 5.844 7.381 11.115 -2.2606 2.2487 0.4454 15069TIP3 OH2 1780 10.788 6.998 12.267 0.0396 0.4117 0.7292 15069TIP3 H1 1781 10.823 7.085 12.287 -0.0568 0.8123 -0.7256 15069TIP3 H2 1782 10.834 6.971 12.188 -0.0608 -0.8043 1.0615 15070TIP3 OH2 1783 1.042 6.174 10.788 -0.2421 0.4479 0.1965 15070TIP3 H1 1784 1.006 6.119 10.718 -1.2070 -0.6365 1.4703 15070TIP3 H2 1785 1.137 6.162 10.782 -0.4190 -1.2842 0.3270 15071TIP3 OH2 1786 3.648 7.466 10.194 0.2162 -0.1177 -0.1058 15071TIP3 H1 1787 3.726 7.495 10.146 1.5786 -2.4435 0.4898 15071TIP3 H2 1788 3.631 7.378 10.161 -0.9017 -0.4475 1.2374 15072TIP3 OH2 1789 10.121 4.013 10.436 0.6981 -0.4149 -0.1671 15072TIP3 H1 1790 10.149 4.104 10.423 0.6511 0.0911 2.6756 15072TIP3 H2 1791 10.163 3.987 10.518 0.1806 -2.7619 -0.5942 15073TIP3 OH2 1792 9.049 6.954 11.915 -0.0782 0.0401 0.1421 15073TIP3 H1 1793 9.062 6.910 11.999 0.4569 -2.9985 -1.3801 15073TIP3 H2 1794 8.955 6.943 11.897 -0.4982 1.9677 0.9127 15074TIP3 OH2 1795 9.218 4.524 11.942 -0.2370 0.2946 -0.1775 15074TIP3 H1 1796 9.306 4.549 11.914 -0.1260 -1.4065 -1.4541 15074TIP3 H2 1797 9.232 4.452 12.004 -0.7035 0.9326 0.6969 15075TIP3 OH2 1798 4.720 6.892 2.028 0.8019 0.7603 -0.2234 15075TIP3 H1 1799 4.750 6.930 1.946 0.3874 -2.9693 -2.3399 15075TIP3 H2 1800 4.627 6.911 2.031 1.3070 3.4480 1.0349 15076TIP3 OH2 1801 4.635 1.377 11.395 -0.6538 -0.1332 0.3457 15076TIP3 H1 1802 4.564 1.439 11.381 1.2503 1.9343 -0.7696 15076TIP3 H2 1803 4.715 1.428 11.381 1.0961 -2.2615 1.8224 15077TIP3 OH2 1804 6.702 8.477 9.556 0.1160 0.1402 0.1019 15077TIP3 H1 1805 6.717 8.555 9.609 -0.0251 -0.7712 1.5378 15077TIP3 H2 1806 6.641 8.425 9.608 0.1007 -0.8677 -0.9000 15078TIP3 OH2 1807 0.182 10.457 13.057 -0.2512 -0.6077 -0.0437 15078TIP3 H1 1808 0.146 10.379 13.015 -0.6999 -0.1372 -0.5506 15078TIP3 H2 1809 0.258 10.480 13.004 1.6664 -2.3470 1.7581 15079TIP3 OH2 1810 4.255 3.405 10.317 0.2606 0.2080 0.5957 15079TIP3 H1 1811 4.244 3.329 10.375 -1.1834 -0.8534 -0.9608 15079TIP3 H2 1812 4.325 3.379 10.257 0.8752 0.7849 1.0540 15080TIP3 OH2 1813 3.341 5.526 1.544 0.3242 0.2162 0.4185 15080TIP3 H1 1814 3.436 5.538 1.540 0.1128 1.7169 -1.5652 15080TIP3 H2 1815 3.324 5.454 1.483 0.2372 -0.6504 1.4393 15081TIP3 OH2 1816 0.433 7.750 12.464 -1.0179 -0.5088 -0.4595 15081TIP3 H1 1817 0.364 7.814 12.479 -0.5638 -0.2507 0.6674 15081TIP3 H2 1818 0.435 7.738 12.369 -2.5336 -0.4540 -0.5218 15082TIP3 OH2 1819 7.854 11.253 11.034 -0.0806 0.3094 0.0399 15082TIP3 H1 1820 7.873 11.178 11.090 0.0292 -1.2345 -1.9436 15082TIP3 H2 1821 7.770 11.286 11.065 -0.9465 -1.6761 -0.0464 15083TIP3 OH2 1822 8.044 0.534 10.213 -0.6388 0.8776 0.0152 15083TIP3 H1 1823 8.041 0.611 10.269 -0.1832 1.2952 -0.5188 15083TIP3 H2 1824 7.977 0.476 10.248 -1.1995 1.6440 0.2407 15084TIP3 OH2 1825 4.912 9.986 3.792 0.4019 0.4330 0.5250 15084TIP3 H1 1826 4.847 9.948 3.851 1.0250 -1.3698 0.1112 15084TIP3 H2 1827 4.961 9.911 3.759 1.5318 1.6011 -0.5552 15085TIP3 OH2 1828 2.496 0.717 11.601 0.5893 -0.0062 -0.0266 15085TIP3 H1 1829 2.523 0.630 11.629 2.9738 0.6284 -0.1611 15085TIP3 H2 1830 2.416 0.702 11.550 1.7085 -2.2810 -1.2689 15086TIP3 OH2 1831 6.303 10.363 12.576 0.1251 0.5628 0.2774 15086TIP3 H1 1832 6.370 10.299 12.602 -0.5305 -1.3248 -2.2071 15086TIP3 H2 1833 6.220 10.315 12.585 -0.8980 2.5316 2.3514 15087TIP3 OH2 1834 1.891 6.337 8.351 0.6034 0.4633 -0.3032 15087TIP3 H1 1835 1.852 6.273 8.291 -0.9359 0.4538 0.6535 15087TIP3 H2 1836 1.966 6.292 8.388 0.1954 -0.3939 -0.4838 15088TIP3 OH2 1837 8.417 7.953 10.049 0.1452 0.0041 -0.2227 15088TIP3 H1 1838 8.333 7.957 10.004 0.1548 -1.3125 -0.4093 15088TIP3 H2 1839 8.469 7.891 9.997 2.5235 3.2499 -2.1348 15089TIP3 OH2 1840 7.102 6.342 2.881 0.5816 0.2649 0.3345 15089TIP3 H1 1841 7.123 6.365 2.971 1.7064 -1.9033 0.6972 15089TIP3 H2 1842 7.187 6.329 2.839 0.0686 -1.2813 -0.2965 15090TIP3 OH2 1843 1.674 4.880 12.806 -0.1263 0.0166 -0.7154 15090TIP3 H1 1844 1.602 4.820 12.785 0.4450 -1.4813 1.2883 15090TIP3 H2 1845 1.737 4.826 12.854 -0.2047 2.4508 2.4585 15091TIP3 OH2 1846 1.565 7.015 10.232 0.4316 0.2550 -0.0519 15091TIP3 H1 1847 1.578 6.926 10.199 4.2778 0.0644 1.4367 15091TIP3 H2 1848 1.598 7.072 10.162 -1.0861 0.5177 -0.5917 15092TIP3 OH2 1849 11.427 9.821 11.326 -0.6540 -0.1830 0.0717 15092TIP3 H1 1850 11.343 9.799 11.366 -1.4841 0.2715 -1.3388 15092TIP3 H2 1851 11.479 9.740 11.333 -1.3580 -0.6028 0.5881 15093TIP3 OH2 1852 7.134 0.395 8.846 -0.5319 0.0229 -0.0883 15093TIP3 H1 1853 7.140 0.490 8.836 0.8147 -0.0584 -0.2195 15093TIP3 H2 1854 7.040 0.377 8.846 -0.8058 1.0964 -2.5336 15094TIP3 OH2 1855 5.359 7.921 9.545 -0.5107 -0.3290 0.4428 15094TIP3 H1 1856 5.453 7.905 9.560 0.0684 0.4036 -2.0383 15094TIP3 H2 1857 5.343 7.889 9.457 -1.8452 2.4109 -0.4076 15095TIP3 OH2 1858 2.138 1.901 12.299 0.8034 0.2406 -0.0450 15095TIP3 H1 1859 2.078 1.953 12.352 -0.2438 -1.4156 0.4716 15095TIP3 H2 1860 2.206 1.873 12.360 0.4227 -0.4097 0.0879 15096TIP3 OH2 1861 7.506 0.361 10.448 -0.3666 -0.0327 0.3667 15096TIP3 H1 1862 7.553 0.376 10.530 0.1056 -0.3662 0.1580 15096TIP3 H2 1863 7.544 0.424 10.387 0.8237 -1.2507 -0.1950 15097TIP3 OH2 1864 0.698 6.562 9.589 0.4538 -0.0426 -0.4669 15097TIP3 H1 1865 0.623 6.514 9.552 0.5795 0.0221 -0.8162 15097TIP3 H2 1866 0.775 6.517 9.552 0.5880 -0.1008 -0.1206 15098TIP3 OH2 1867 1.248 6.787 13.060 0.2615 0.0493 -0.2542 15098TIP3 H1 1868 1.167 6.829 13.031 1.4338 1.6276 -1.4315 15098TIP3 H2 1869 1.317 6.847 13.032 1.8837 -1.5059 0.2413 15099TIP3 OH2 1870 1.823 1.666 12.087 0.0247 0.1257 -0.6963 15099TIP3 H1 1871 1.846 1.640 12.176 -1.6141 0.4618 -0.1321 15099TIP3 H2 1872 1.729 1.684 12.091 -0.3295 -0.9597 -2.7623 15100TIP3 OH2 1873 6.168 9.766 10.977 -0.1837 0.5598 0.3278 15100TIP3 H1 1874 6.240 9.811 10.933 0.8848 0.1448 1.6034 15100TIP3 H2 1875 6.204 9.739 11.062 -1.4085 -0.8732 0.4443 15101TIP3 OH2 1876 2.910 7.133 2.416 0.0584 0.1351 0.1563 15101TIP3 H1 1877 2.835 7.135 2.358 1.2230 -1.9186 -1.5554 15101TIP3 H2 1878 2.910 7.045 2.454 1.3620 0.2155 0.4189 15102TIP3 OH2 1879 7.442 11.005 1.261 0.5427 0.2039 0.7253 15102TIP3 H1 1880 7.514 10.992 1.323 -0.4276 -3.1045 1.3645 15102TIP3 H2 1881 7.472 10.964 1.180 -0.5623 -1.2448 1.0125 15103TIP3 OH2 1882 9.392 7.780 10.917 0.1784 -0.7316 -0.2313 15103TIP3 H1 1883 9.354 7.692 10.916 0.5331 -0.9444 -2.8685 15103TIP3 H2 1884 9.332 7.833 10.864 0.2719 0.5041 0.8559 15104TIP3 OH2 1885 5.684 4.577 11.788 0.0023 -0.4330 -0.0082 15104TIP3 H1 1886 5.773 4.610 11.799 -0.4680 0.6321 0.7343 15104TIP3 H2 1887 5.660 4.604 11.699 0.4242 -0.7721 -0.2330 15105TIP3 OH2 1888 8.327 0.852 9.327 -0.4428 0.0463 -0.0373 15105TIP3 H1 1889 8.279 0.770 9.316 -0.9417 0.4836 -1.4096 15105TIP3 H2 1890 8.278 0.916 9.275 0.4405 1.0077 0.2678 15106TIP3 OH2 1891 3.900 9.719 10.108 -0.3861 0.4577 -0.5030 15106TIP3 H1 1892 3.977 9.673 10.074 -1.5903 -0.7120 -1.7731 15106TIP3 H2 1893 3.842 9.727 10.032 -1.8098 0.6677 0.5768 15107TIP3 OH2 1894 7.103 3.158 11.853 -0.2919 0.0498 -0.1684 15107TIP3 H1 1895 7.042 3.096 11.813 0.2792 0.1077 -1.1767 15107TIP3 H2 1896 7.173 3.102 11.888 1.2887 0.1235 -2.8926 15108TIP3 OH2 1897 10.174 8.106 9.635 0.2455 0.0258 0.1971 15108TIP3 H1 1898 10.139 8.145 9.715 -1.4912 -2.2408 0.6540 15108TIP3 H2 1899 10.144 8.164 9.565 -0.4078 0.6858 1.0046 15109TIP3 OH2 1900 8.193 4.665 1.855 -0.0250 -0.5127 0.3789 15109TIP3 H1 1901 8.232 4.750 1.877 0.1857 -0.3674 -0.4956 15109TIP3 H2 1902 8.104 4.687 1.827 -0.5105 -0.7653 1.6831 15110TIP3 OH2 1903 6.718 7.444 13.257 -0.0962 -0.1908 -0.1645 15110TIP3 H1 1904 6.723 7.357 13.218 -2.0680 -0.9337 1.0622 15110TIP3 H2 1905 6.625 7.465 13.257 0.2488 1.5270 0.4289 15111TIP3 OH2 1906 7.615 5.010 12.093 -0.2454 -0.2639 -0.1550 15111TIP3 H1 1907 7.705 5.029 12.119 -0.0425 -0.8930 -0.3556 15111TIP3 H2 1908 7.589 4.936 12.149 -0.9130 0.4069 0.4387 15112TIP3 OH2 1909 1.527 0.551 1.870 0.0863 0.1855 0.2787 15112TIP3 H1 1910 1.549 0.640 1.843 -0.1381 0.4031 0.8049 15112TIP3 H2 1911 1.544 0.498 1.792 0.2835 0.6768 -0.0189 15113TIP3 OH2 1912 8.843 11.348 1.091 0.2258 -0.1996 -0.0985 15113TIP3 H1 1913 8.786 11.332 1.016 0.7625 -1.8962 -0.1727 15113TIP3 H2 1914 8.786 11.389 1.157 -0.8743 -1.0861 -0.4784 15114TIP3 OH2 1915 10.036 10.666 2.315 0.2425 -0.3102 0.3375 15114TIP3 H1 1916 10.118 10.630 2.350 0.8008 0.1672 -0.4336 15114TIP3 H2 1917 9.994 10.593 2.271 0.1817 -0.5941 0.8654 15115TIP3 OH2 1918 7.738 4.192 0.977 -0.0708 0.6534 0.5451 15115TIP3 H1 1919 7.791 4.167 1.053 0.7392 1.5839 0.3062 15115TIP3 H2 1920 7.735 4.114 0.923 0.1952 0.2837 1.0568 15116TIP3 OH2 1921 11.523 7.227 8.678 0.4738 0.2049 0.3791 15116TIP3 H1 1922 11.522 7.143 8.723 1.0608 0.0834 0.1681 15116TIP3 H2 1923 11.436 7.234 8.638 1.0604 -1.1961 -1.2566 15117TIP3 OH2 1924 9.256 0.424 12.131 0.2204 0.3537 -0.1786 15117TIP3 H1 1925 9.222 0.452 12.046 0.8661 -1.0064 -0.9208 15117TIP3 H2 1926 9.340 0.469 12.139 -0.3303 1.3454 0.2742 15118TIP3 OH2 1927 4.866 3.598 8.656 0.2881 0.1688 0.7188 15118TIP3 H1 1928 4.771 3.606 8.661 0.3829 0.9968 1.4073 15118TIP3 H2 1929 4.897 3.621 8.744 1.0771 -0.9366 0.7445 15119TIP3 OH2 1930 5.392 7.065 12.356 0.7720 0.5512 -0.1730 15119TIP3 H1 1931 5.323 7.039 12.416 1.8879 -1.6172 0.2806 15119TIP3 H2 1932 5.363 7.032 12.271 2.7069 -3.7648 0.5786 15120TIP3 OH2 1933 1.558 10.241 9.210 -0.0308 0.0165 -0.6464 15120TIP3 H1 1934 1.523 10.253 9.122 -0.2660 -0.6861 -0.6546 15120TIP3 H2 1935 1.625 10.310 9.219 -0.7972 0.8266 -0.9472 15121TIP3 OH2 1936 7.929 7.935 10.300 0.0189 0.2653 -0.7817 15121TIP3 H1 1937 7.919 7.980 10.216 -0.7037 -1.2565 -1.5542 15121TIP3 H2 1938 7.849 7.958 10.348 -0.3390 -0.1574 -1.1649 15122TIP3 OH2 1939 0.576 1.144 11.072 0.1237 -0.0662 0.7343 15122TIP3 H1 1940 0.582 1.077 11.141 -1.2406 -1.1078 -0.0900 15122TIP3 H2 1941 0.664 1.148 11.035 0.2468 -1.4255 0.8122 15123TIP3 OH2 1942 8.566 9.156 13.285 0.0296 -0.2187 0.0087 15123TIP3 H1 1943 8.481 9.148 13.328 0.7851 -0.0415 1.6135 15123TIP3 H2 1944 8.609 9.229 13.330 0.0656 1.4470 -2.5060 15124TIP3 OH2 1945 1.873 10.144 11.307 0.2444 0.4067 0.2333 15124TIP3 H1 1946 1.866 10.101 11.393 -0.6812 0.0379 -0.0092 15124TIP3 H2 1947 1.893 10.235 11.328 -3.2703 1.1380 1.0768 15125TIP3 OH2 1948 5.960 3.382 12.115 0.3071 0.1246 -0.1848 15125TIP3 H1 1949 6.011 3.301 12.117 0.1735 -0.0859 -2.4251 15125TIP3 H2 1950 5.909 3.376 12.034 -1.6016 1.3430 0.8464 15126TIP3 OH2 1951 1.630 7.958 9.987 -0.4734 0.4090 0.1870 15126TIP3 H1 1952 1.553 7.901 9.990 -1.3549 1.5256 -0.3609 15126TIP3 H2 1953 1.602 8.039 10.030 0.3447 0.8823 -0.1475 15127TIP3 OH2 1954 8.448 11.238 10.208 0.1182 -0.0423 0.2139 15127TIP3 H1 1955 8.530 11.192 10.193 0.8647 0.5139 2.2142 15127TIP3 H2 1956 8.430 11.283 10.125 1.9821 0.0439 -0.1850 15128TIP3 OH2 1957 2.962 10.697 10.164 0.0569 0.3236 0.5399 15128TIP3 H1 1958 2.873 10.731 10.171 -0.1883 -0.1471 -0.1998 15128TIP3 H2 1959 2.968 10.632 10.234 -1.3345 -2.0840 -1.4052 15129TIP3 OH2 1960 3.477 2.608 12.373 -0.2843 0.1392 0.0846 15129TIP3 H1 1961 3.554 2.664 12.358 1.0549 -1.7254 -0.3331 15129TIP3 H2 1962 3.404 2.657 12.336 0.6991 1.9149 0.3774 15130TIP3 OH2 1963 3.129 2.013 8.527 0.1846 -0.4341 -0.3878 15130TIP3 H1 1964 3.165 2.100 8.541 -2.8581 0.7381 1.2248 15130TIP3 H2 1965 3.051 2.027 8.474 -1.5040 -1.7977 1.5652 15131TIP3 OH2 1966 4.464 0.285 0.733 0.0313 -0.0406 0.8722 15131TIP3 H1 1967 4.502 0.197 0.736 1.1284 0.4317 3.9195 15131TIP3 H2 1968 4.537 0.344 0.748 -0.7027 1.4814 -0.9941 15132TIP3 OH2 1969 0.617 3.002 10.331 0.2298 -0.2195 0.3670 15132TIP3 H1 1970 0.631 2.941 10.258 -1.8778 0.2580 -0.5072 15132TIP3 H2 1971 0.595 2.946 10.405 0.0158 -0.6017 0.0170 15133TIP3 OH2 1972 3.221 1.530 12.286 0.4454 -0.1703 -0.1403 15133TIP3 H1 1973 3.294 1.549 12.228 2.2891 -3.6615 0.7533 15133TIP3 H2 1974 3.254 1.548 12.374 -0.3244 -0.3096 0.1885 15134TIP3 OH2 1975 0.203 9.326 2.296 -0.0568 0.1048 1.0141 15134TIP3 H1 1976 0.161 9.335 2.211 0.8612 0.7285 0.6116 15134TIP3 H2 1977 0.222 9.416 2.323 -0.3311 -0.0841 1.8814 15135TIP3 OH2 1978 2.122 9.218 1.083 0.3329 0.2661 -0.5602 15135TIP3 H1 1979 2.190 9.153 1.065 0.1946 0.3062 -1.2475 15135TIP3 H2 1980 2.046 9.189 1.033 -0.0364 0.4331 -0.1016 15136TIP3 OH2 1981 5.855 10.720 13.356 -0.6423 0.2989 0.1500 15136TIP3 H1 1982 5.870 10.651 13.292 -1.7348 -0.4148 0.6418 15136TIP3 H2 1983 5.929 10.780 13.345 0.4531 -1.0666 -0.1363 15137TIP3 OH2 1984 4.031 10.800 1.591 -0.4701 -0.1198 -0.0154 15137TIP3 H1 1985 4.054 10.886 1.557 2.5212 -0.6748 0.3250 15137TIP3 H2 1986 4.043 10.740 1.517 0.8378 -0.6357 0.5812 15138TIP3 OH2 1987 5.208 6.634 1.471 0.0998 0.3365 -0.4132 15138TIP3 H1 1988 5.279 6.579 1.505 0.8969 1.0677 -0.8425 15138TIP3 H2 1989 5.245 6.673 1.391 -1.3948 -0.6342 -1.6445 15139TIP3 OH2 1990 3.496 2.383 2.623 -0.7079 0.0971 0.4108 15139TIP3 H1 1991 3.576 2.375 2.572 0.2693 -2.0613 2.1032 15139TIP3 H2 1992 3.449 2.301 2.608 -0.2577 -0.7384 3.0236 15140TIP3 OH2 1993 10.925 1.101 0.932 -0.0810 -0.0867 -0.6373 15140TIP3 H1 1994 11.015 1.102 0.964 -0.5211 -1.4411 0.7942 15140TIP3 H2 1995 10.920 1.024 0.876 -0.5056 -0.4215 -0.1523 15141TIP3 OH2 1996 7.778 10.421 8.771 0.0107 -0.4018 0.0650 15141TIP3 H1 1997 7.717 10.437 8.699 -2.5759 0.2248 2.2383 15141TIP3 H2 1998 7.822 10.340 8.748 1.8880 1.4723 -3.7994 15142TIP3 OH2 1999 3.099 10.839 2.249 0.3161 -0.2898 0.3582 15142TIP3 H1 2000 3.128 10.751 2.273 0.6168 -0.8079 -1.7286 15142TIP3 H2 2001 3.058 10.828 2.164 -0.4593 1.4656 0.4692 15143TIP3 OH2 2002 2.773 6.808 10.499 0.4841 0.1798 0.0458 15143TIP3 H1 2003 2.797 6.894 10.465 1.2656 -0.3836 -0.8843 15143TIP3 H2 2004 2.848 6.783 10.554 0.4582 -0.0922 -0.0421 15144TIP3 OH2 2005 3.560 1.068 10.454 0.2915 0.5791 -0.3286 15144TIP3 H1 2006 3.546 0.984 10.497 4.2279 -0.0058 0.1917 15144TIP3 H2 2007 3.556 1.048 10.361 -2.0725 0.5884 -0.2858 15145TIP3 OH2 2008 5.404 10.874 12.430 -0.4793 -0.2677 0.6466 15145TIP3 H1 2009 5.412 10.944 12.495 3.7559 -0.7952 0.9834 15145TIP3 H2 2010 5.396 10.794 12.482 -1.5025 -0.3665 0.3567 15146TIP3 OH2 2011 1.912 11.522 10.112 0.1325 -0.7765 -0.2763 15146TIP3 H1 2012 1.881 11.607 10.142 2.0535 -0.3267 0.5946 15146TIP3 H2 2013 1.946 11.539 10.024 -0.9511 -1.0241 -0.7613 15147TIP3 OH2 2014 2.350 10.761 12.402 -0.0178 0.8186 0.1694 15147TIP3 H1 2015 2.262 10.773 12.437 -0.1594 -0.1384 0.1635 15147TIP3 H2 2016 2.408 10.777 12.477 -0.2329 0.6866 0.3637 15148TIP3 OH2 2017 7.878 4.127 10.845 -0.3631 0.5335 -0.7204 15148TIP3 H1 2018 7.833 4.162 10.922 0.4407 -1.1231 0.5735 15148TIP3 H2 2019 7.958 4.180 10.838 0.4856 -0.4751 0.7744 15149TIP3 OH2 2020 3.708 7.516 12.626 -0.3830 0.4184 -0.1025 15149TIP3 H1 2021 3.693 7.585 12.690 -0.1671 1.0649 -0.7262 15149TIP3 H2 2022 3.622 7.475 12.614 -0.4921 0.5151 0.3437 15150TIP3 OH2 2023 2.673 1.412 9.950 -0.1541 -0.2135 -0.6491 15150TIP3 H1 2024 2.723 1.368 10.019 -0.9747 0.0089 0.1083 15150TIP3 H2 2025 2.611 1.468 9.997 -1.9888 -1.4097 -1.5084 15151TIP3 OH2 2026 10.850 6.522 1.819 -0.0217 -0.2548 0.0983 15151TIP3 H1 2027 10.921 6.528 1.883 0.8495 2.1936 -0.9525 15151TIP3 H2 2028 10.822 6.613 1.807 -1.8595 -0.9328 -1.1672 15152TIP3 OH2 2029 6.326 3.395 2.583 0.0341 -0.2807 0.0478 15152TIP3 H1 2030 6.278 3.447 2.519 -2.0628 -1.7298 0.3533 15152TIP3 H2 2031 6.262 3.374 2.651 1.0393 -2.3809 0.4486 15153TIP3 OH2 2032 9.241 5.336 8.638 0.2121 -0.1787 0.2217 15153TIP3 H1 2033 9.147 5.320 8.650 0.3164 -0.3570 0.8852 15153TIP3 H2 2034 9.262 5.296 8.554 -0.3363 -0.0025 -0.0015 15154TIP3 OH2 2035 8.843 9.107 0.057 -0.8579 -0.4442 0.0490 15154TIP3 H1 2036 8.914 9.127 -0.005 0.9614 -1.5330 1.6474 15154TIP3 H2 2037 8.795 9.035 0.017 0.2868 -1.1324 -0.1395 15155TIP3 OH2 2038 3.941 2.289 10.874 0.0681 -0.5930 0.1403 15155TIP3 H1 2039 3.998 2.213 10.880 0.7500 -0.1433 -0.4335 15155TIP3 H2 2040 3.907 2.300 10.963 -1.4274 -2.5763 -0.1374 15156TIP3 OH2 2041 11.188 1.440 8.740 -0.7764 -0.0588 -0.3618 15156TIP3 H1 2042 11.259 1.427 8.677 1.0860 1.1180 1.3761 15156TIP3 H2 2043 11.224 1.500 8.805 -3.6659 1.2419 0.1888 15157TIP3 OH2 2044 7.847 5.643 10.696 -0.2920 0.4229 0.0298 15157TIP3 H1 2045 7.844 5.716 10.633 -0.8596 -0.6553 -1.2440 15157TIP3 H2 2046 7.932 5.654 10.740 1.7460 -0.5856 -3.2588 15158TIP3 OH2 2047 11.302 5.456 0.768 0.2208 0.3174 -0.0353 15158TIP3 H1 2048 11.285 5.473 0.861 2.2852 -1.0481 0.6413 15158TIP3 H2 2049 11.215 5.456 0.728 -0.8136 -0.1700 2.0803 15159TIP3 OH2 2050 2.075 8.672 10.699 0.5521 0.5218 -0.3949 15159TIP3 H1 2051 2.006 8.738 10.697 -1.3556 -1.2846 1.1463 15159TIP3 H2 2052 2.035 8.595 10.657 0.5505 -1.4050 2.7844 15160TIP3 OH2 2053 7.918 5.784 11.471 0.0894 0.5536 0.5967 15160TIP3 H1 2054 8.005 5.776 11.511 0.7541 0.6729 -0.7617 15160TIP3 H2 2055 7.936 5.795 11.378 -1.4028 0.4871 0.2834 15161TIP3 OH2 2056 6.838 0.902 12.828 -0.1919 -0.2614 0.2724 15161TIP3 H1 2057 6.916 0.867 12.872 -0.8881 -2.4557 -0.1057 15161TIP3 H2 2058 6.811 0.977 12.881 2.3411 0.7754 0.2252 15162TIP3 OH2 2059 1.155 9.865 1.877 0.1850 0.1640 0.1396 15162TIP3 H1 2060 1.107 9.821 1.946 -0.7986 -0.4957 -0.9311 15162TIP3 H2 2061 1.215 9.798 1.843 -0.9067 -0.2338 -1.1039 15163TIP3 OH2 2062 5.284 9.193 11.423 -0.5371 0.0421 0.7065 15163TIP3 H1 2063 5.239 9.151 11.349 0.0724 0.1662 0.2557 15163TIP3 H2 2064 5.302 9.281 11.392 1.0815 -0.3618 0.4103 15164TIP3 OH2 2065 4.003 8.445 0.763 -0.3338 0.1075 -0.2951 15164TIP3 H1 2066 3.932 8.383 0.743 -0.1361 -0.0865 -0.3972 15164TIP3 H2 2067 4.023 8.487 0.679 -0.2447 0.0738 -0.2908 15165TIP3 OH2 2068 6.880 1.658 3.042 0.0059 0.5696 -0.6231 15165TIP3 H1 2069 6.950 1.720 3.022 0.0362 0.5300 -0.6393 15165TIP3 H2 2070 6.860 1.674 3.134 -0.2422 0.8593 -0.7266 15166TIP3 OH2 2071 10.826 1.019 1.822 -0.3219 -0.1501 -0.6770 15166TIP3 H1 2072 10.906 1.069 1.801 -0.3222 -0.0194 -0.3801 15166TIP3 H2 2073 10.757 1.085 1.823 -0.2813 -0.1080 -0.0272 15167TIP3 OH2 2074 3.795 9.635 12.479 -0.1729 -0.3423 -0.1111 15167TIP3 H1 2075 3.732 9.576 12.520 0.3538 -0.2628 0.8485 15167TIP3 H2 2076 3.878 9.589 12.484 0.6523 1.2269 2.5128 15168TIP3 OH2 2077 1.881 10.865 12.706 -0.3242 -0.3037 0.2465 15168TIP3 H1 2078 1.791 10.876 12.737 -0.5804 0.5528 -0.7610 15168TIP3 H2 2079 1.903 10.949 12.665 1.7343 0.3429 2.4360 15169TIP3 OH2 2080 1.088 1.320 9.881 0.1025 -0.0904 0.2765 15169TIP3 H1 2081 1.010 1.366 9.850 -0.9492 -1.0398 1.4063 15169TIP3 H2 2082 1.068 1.227 9.869 0.4756 -0.4075 1.8325 15170TIP3 OH2 2083 10.523 4.299 0.882 0.4105 -0.2598 -0.1816 15170TIP3 H1 2084 10.444 4.352 0.877 -0.7924 -2.0599 -2.2224 15170TIP3 H2 2085 10.538 4.269 0.792 0.8631 -3.4790 0.8270 15171TIP3 OH2 2086 0.395 3.469 10.871 0.2404 0.4548 0.1109 15171TIP3 H1 2087 0.423 3.555 10.842 1.9299 -0.0549 0.1399 15171TIP3 H2 2088 0.362 3.482 10.960 -0.0600 1.1507 -0.0971 15172TIP3 OH2 2089 6.133 8.364 12.115 0.4928 0.3241 -0.1673 15172TIP3 H1 2090 6.067 8.431 12.136 1.0909 1.2095 -1.0563 15172TIP3 H2 2091 6.122 8.298 12.183 -1.6700 0.1897 -0.5672 15173TIP3 OH2 2092 10.839 10.284 1.141 -0.7620 0.3170 -0.5275 15173TIP3 H1 2093 10.885 10.325 1.214 1.4471 -0.6131 -1.2957 15173TIP3 H2 2094 10.899 10.216 1.110 -2.1377 -0.1237 -2.4541 15174TIP3 OH2 2095 11.036 0.841 9.471 -0.4178 -0.9379 0.4592 15174TIP3 H1 2096 10.950 0.860 9.433 -0.0342 1.8002 0.7286 15174TIP3 H2 2097 11.023 0.849 9.565 -0.0892 -1.5980 0.5650 15175TIP3 OH2 2098 3.619 3.902 9.607 -0.1874 0.2340 -0.3795 15175TIP3 H1 2099 3.611 3.832 9.671 -0.8902 0.2650 -0.4258 15175TIP3 H2 2100 3.669 3.863 9.535 1.6606 0.5530 0.6710 15176TIP3 OH2 2101 2.783 11.473 10.228 -0.2145 -0.1785 0.4637 15176TIP3 H1 2102 2.762 11.493 10.136 2.5819 0.6908 -0.0805 15176TIP3 H2 2103 2.857 11.413 10.222 -1.0675 -1.4827 2.2130 15177TIP3 OH2 2104 4.563 0.266 12.955 -0.1104 -0.1953 0.2851 15177TIP3 H1 2105 4.477 0.290 12.920 0.1694 -0.2151 -0.4385 15177TIP3 H2 2106 4.586 0.337 13.014 -0.6564 -0.2234 0.5348 15178TIP3 OH2 2107 4.051 10.993 8.833 0.0710 0.0206 0.4386 15178TIP3 H1 2108 3.992 11.063 8.805 0.0011 0.1014 0.7804 15178TIP3 H2 2109 4.138 11.023 8.809 -0.0028 0.0269 0.1826 15179TIP3 OH2 2110 1.179 8.649 11.343 0.3453 0.2252 0.5477 15179TIP3 H1 2111 1.091 8.614 11.357 0.2540 -0.1499 -0.8246 15179TIP3 H2 2112 1.225 8.580 11.295 1.4903 0.3027 1.4856 15180TIP3 OH2 2113 10.072 9.708 9.554 0.1811 -0.7909 -0.0823 15180TIP3 H1 2114 10.022 9.715 9.635 1.1795 1.2487 0.4285 15180TIP3 H2 2115 10.128 9.631 9.566 -1.6978 -2.2383 -0.0814 15181TIP3 OH2 2116 2.005 9.472 13.075 -0.0141 -0.0302 -0.5574 15181TIP3 H1 2117 2.053 9.545 13.037 0.1626 0.7045 1.0246 15181TIP3 H2 2118 2.018 9.400 13.013 0.2314 1.1137 -1.8828 15182TIP3 OH2 2119 9.863 10.562 9.771 -0.0883 0.0716 -0.1831 15182TIP3 H1 2120 9.795 10.565 9.838 -0.1267 0.9977 -0.2597 15182TIP3 H2 2121 9.826 10.607 9.696 0.0218 -0.8048 -0.7874 15183TIP3 OH2 2122 1.196 3.934 4.565 -0.1150 -0.3742 0.0957 15183TIP3 H1 2123 1.140 3.965 4.494 0.8033 1.5483 0.1342 15183TIP3 H2 2124 1.186 3.839 4.564 -0.8179 -0.3318 -2.0158 15184TIP3 OH2 2125 10.715 4.329 3.436 -0.6764 -0.6974 -0.0445 15184TIP3 H1 2126 10.722 4.411 3.388 -0.9747 -0.9130 -0.4668 15184TIP3 H2 2127 10.767 4.343 3.516 1.3775 -0.9532 -1.2529 15185TIP3 OH2 2128 0.495 1.630 0.082 -0.2509 -0.1803 -0.1606 15185TIP3 H1 2129 0.468 1.570 0.151 1.3519 1.1813 1.7944 15185TIP3 H2 2130 0.572 1.589 0.042 -0.0126 -0.0858 0.2002 15186TIP3 OH2 2131 9.317 10.796 9.318 0.0620 0.0429 0.2096 15186TIP3 H1 2132 9.278 10.764 9.236 -1.9141 1.0273 0.6992 15186TIP3 H2 2133 9.261 10.761 9.387 1.2643 -0.1568 1.1146 15187TIP3 OH2 2134 2.778 10.375 10.910 -0.0435 0.5519 -0.3094 15187TIP3 H1 2135 2.825 10.384 10.827 1.9939 1.1051 0.8317 15187TIP3 H2 2136 2.843 10.395 10.977 -1.1448 -1.5276 1.5334 15188TIP3 OH2 2137 2.456 2.595 10.436 -0.1281 0.0965 -0.3428 15188TIP3 H1 2138 2.533 2.637 10.474 -0.0169 1.4647 -1.9579 15188TIP3 H2 2139 2.398 2.580 10.511 1.3290 -0.1991 0.7867 15189TIP3 OH2 2140 3.972 9.794 11.301 -0.1522 -0.2624 -1.2617 15189TIP3 H1 2141 3.897 9.773 11.357 0.7710 -1.4147 -0.4307 15189TIP3 H2 2142 3.962 9.735 11.226 0.2047 -0.7825 -0.9014 15190TIP3 OH2 2143 9.421 0.773 11.076 -0.3475 -0.1775 0.2812 15190TIP3 H1 2144 9.340 0.811 11.042 -1.2919 -0.9119 1.6102 15190TIP3 H2 2145 9.475 0.759 10.999 -2.4831 -2.0447 -1.0018 15191TIP3 OH2 2146 3.781 8.825 1.368 -0.1182 0.8757 0.5402 15191TIP3 H1 2147 3.836 8.753 1.338 1.3236 2.1262 0.0235 15191TIP3 H2 2148 3.837 8.875 1.427 -1.3332 1.1746 1.4765 15192TIP3 OH2 2149 1.693 0.997 9.629 -0.3645 0.3413 -0.9177 15192TIP3 H1 2150 1.743 0.936 9.684 -2.8940 -0.9348 0.1634 15192TIP3 H2 2151 1.745 1.077 9.629 0.8631 -0.3463 1.5205 15193TIP3 OH2 2152 10.457 1.320 10.524 -0.3621 0.7553 -0.4118 15193TIP3 H1 2153 10.486 1.378 10.454 -1.4043 1.3810 -0.3473 15193TIP3 H2 2154 10.519 1.337 10.596 -1.3009 2.7003 0.0265 15194TIP3 OH2 2155 1.100 3.405 1.684 -0.1671 0.1486 0.1125 15194TIP3 H1 2156 1.020 3.440 1.724 -0.0528 0.9099 -0.3213 15194TIP3 H2 2157 1.106 3.447 1.599 0.5070 -0.1802 -0.0142 15195TIP3 OH2 2158 0.483 7.619 9.322 -0.0087 -0.1106 -0.0982 15195TIP3 H1 2159 0.402 7.570 9.315 -0.6267 0.9380 -0.5699 15195TIP3 H2 2160 0.473 7.674 9.399 0.5615 -0.5073 0.2683 15196TIP3 OH2 2161 4.354 1.997 10.602 -0.5443 -0.4691 -0.7917 15196TIP3 H1 2162 4.383 1.960 10.518 -0.1615 -0.7045 -0.5576 15196TIP3 H2 2163 4.416 2.068 10.620 -0.7997 -0.2295 -0.8470 15197TIP3 OH2 2164 1.684 10.516 10.140 0.5900 -0.4681 -0.1738 15197TIP3 H1 2165 1.610 10.502 10.200 0.2599 1.0126 -0.1876 15197TIP3 H2 2166 1.703 10.430 10.104 0.3297 -1.2731 1.5321 15198TIP3 OH2 2167 7.182 11.196 8.836 0.0590 -0.4422 0.0111 15198TIP3 H1 2168 7.213 11.286 8.822 -0.0774 -0.0080 2.2086 15198TIP3 H2 2169 7.245 11.158 8.897 -1.4781 -0.8321 1.4419 15199TIP3 OH2 2170 2.160 5.019 9.745 -0.1083 0.1673 0.3585 15199TIP3 H1 2171 2.189 4.931 9.770 0.2533 -0.2452 -1.3956 15199TIP3 H2 2172 2.108 5.049 9.820 0.9927 -0.9353 1.6121 15200TIP3 OH2 2173 11.111 3.386 8.978 0.3429 -0.4040 -0.4076 15200TIP3 H1 2174 11.089 3.463 8.925 -1.1789 -2.4410 -2.9909 15200TIP3 H2 2175 11.195 3.357 8.944 1.5207 0.7023 1.3959 15201TIP3 OH2 2176 5.614 9.585 12.550 -0.0202 0.1681 0.9519 15201TIP3 H1 2177 5.628 9.672 12.588 -0.9224 0.7296 0.0447 15201TIP3 H2 2178 5.528 9.591 12.509 0.0600 -1.0571 0.5893 15202TIP3 OH2 2179 0.998 1.508 2.212 0.6735 0.3854 0.2427 15202TIP3 H1 2180 0.966 1.595 2.233 0.1103 0.0397 0.8586 15202TIP3 H2 2181 0.924 1.467 2.165 0.4606 -0.1799 1.0582 15203TIP3 OH2 2182 4.681 11.507 10.001 0.4965 -0.2253 0.1689 15203TIP3 H1 2183 4.634 11.428 9.977 2.2268 -1.5418 0.8711 15203TIP3 H2 2184 4.768 11.476 10.026 0.8811 1.7797 1.5494 15204TIP3 OH2 2185 7.299 9.901 3.366 0.3501 -0.3446 0.0827 15204TIP3 H1 2186 7.260 9.963 3.427 3.0467 0.9149 0.7032 15204TIP3 H2 2187 7.285 9.939 3.280 -0.6269 -0.4298 0.2008 15205TIP3 OH2 2188 5.431 1.345 11.171 -0.3427 -0.0229 -0.0730 15205TIP3 H1 2189 5.446 1.365 11.079 0.6609 0.6708 0.2261 15205TIP3 H2 2190 5.391 1.258 11.170 -0.9323 0.2418 -1.1853 15206TIP3 OH2 2191 9.727 3.920 11.800 -0.0936 0.6995 0.3263 15206TIP3 H1 2192 9.715 3.825 11.797 0.8118 0.5051 1.8495 15206TIP3 H2 2193 9.658 3.952 11.858 0.4407 0.7855 0.9314 15207TIP3 OH2 2194 2.618 0.316 11.816 0.6304 -0.0215 0.3160 15207TIP3 H1 2195 2.679 0.389 11.830 0.8459 -0.1028 -0.1977 15207TIP3 H2 2196 2.572 0.337 11.736 2.2526 -1.4850 -1.0992 15208TIP3 OH2 2197 4.447 2.685 10.308 0.1530 -0.5313 1.0201 15208TIP3 H1 2198 4.415 2.598 10.332 -0.1276 -0.6765 0.1579 15208TIP3 H2 2199 4.527 2.669 10.258 -1.1524 -0.4634 -1.2187 15209TIP3 OH2 2200 3.032 3.527 11.651 0.6012 -0.0487 -0.4430 15209TIP3 H1 2201 3.090 3.452 11.639 -0.7413 -1.0371 -1.0520 15209TIP3 H2 2202 2.961 3.494 11.706 0.3956 1.0029 -0.0595 15210TIP3 OH2 2203 3.817 9.407 2.791 -0.2111 -0.4380 -0.6157 15210TIP3 H1 2204 3.819 9.350 2.868 1.1548 0.5330 0.0995 15210TIP3 H2 2205 3.888 9.469 2.804 -1.9441 1.7995 -1.0950 15211TIP3 OH2 2206 3.308 8.606 0.626 -1.0869 -0.0664 0.1461 15211TIP3 H1 2207 3.264 8.521 0.624 -1.1012 -0.0651 -2.1984 15211TIP3 H2 2208 3.393 8.590 0.585 -0.5010 0.7773 0.9863 15212TIP3 OH2 2209 2.697 6.314 9.695 0.8079 0.1489 -0.1900 15212TIP3 H1 2210 2.602 6.313 9.693 0.6433 -1.1278 2.8315 15212TIP3 H2 2211 2.719 6.325 9.788 3.6348 1.0359 -0.8521 15213TIP3 OH2 2212 3.306 11.437 0.092 0.2346 0.0697 -0.0060 15213TIP3 H1 2213 3.261 11.429 0.176 0.9801 1.7653 0.5979 15213TIP3 H2 2214 3.380 11.495 0.109 0.5965 0.1864 -1.7571 15214TIP3 OH2 2215 3.164 11.271 9.894 0.3360 -0.2348 0.3443 15214TIP3 H1 2216 3.219 11.341 9.928 -1.4801 1.8343 -0.6619 15214TIP3 H2 2217 3.181 11.270 9.800 0.4742 -1.3080 0.3636 15215TIP3 OH2 2218 3.936 6.559 1.250 0.2181 0.3878 -0.1380 15215TIP3 H1 2219 3.865 6.618 1.274 0.4009 1.0411 -1.1580 15215TIP3 H2 2220 3.894 6.492 1.196 -0.0980 -0.7961 1.4736 15216TIP3 OH2 2221 6.072 10.880 11.624 0.2722 0.2167 0.7432 15216TIP3 H1 2222 6.132 10.935 11.575 -0.5942 0.3580 -0.1845 15216TIP3 H2 2223 6.012 10.844 11.559 -0.9457 0.4514 1.6866 15217TIP3 OH2 2224 10.833 9.754 2.462 0.2039 -0.1532 -0.3084 15217TIP3 H1 2225 10.887 9.681 2.492 -1.7011 -1.9964 -1.1420 15217TIP3 H2 2226 10.798 9.793 2.542 0.1921 -1.0025 0.1065 15218TIP3 OH2 2227 10.855 5.401 10.095 0.2116 -0.3808 -0.0202 15218TIP3 H1 2228 10.881 5.487 10.126 -0.0338 0.0979 -1.0850 15218TIP3 H2 2229 10.883 5.341 10.164 3.7671 0.1290 -0.8370 15219TIP3 OH2 2230 0.264 11.097 4.334 -0.4051 -0.3253 0.3749 15219TIP3 H1 2231 0.248 11.096 4.429 -2.6240 1.9442 0.1294 15219TIP3 H2 2232 0.197 11.039 4.298 -2.2759 1.9046 0.0100 15220TIP3 OH2 2233 2.236 2.139 9.933 -0.0751 -0.4913 -0.2601 15220TIP3 H1 2234 2.302 2.143 9.864 -1.6593 -0.0176 -1.8148 15220TIP3 H2 2235 2.238 2.048 9.963 2.2034 -0.1913 0.7489 15221TIP3 OH2 2236 6.839 11.172 10.166 0.5383 0.3152 0.4609 15221TIP3 H1 2237 6.758 11.221 10.156 -1.0931 -2.2775 0.1263 15221TIP3 H2 2238 6.858 11.175 10.260 -1.1069 -0.6995 0.8642 15222TIP3 OH2 2239 4.645 3.267 10.099 0.0569 -0.6158 -0.2158 15222TIP3 H1 2240 4.597 3.332 10.047 0.7918 -1.4784 -2.0507 15222TIP3 H2 2241 4.603 3.184 10.078 0.0487 -0.9365 0.9926 15223TIP3 OH2 2242 3.211 1.337 1.937 -0.6746 0.2179 -0.0873 15223TIP3 H1 2243 3.187 1.293 2.018 0.2226 0.3451 0.2512 15223TIP3 H2 2244 3.237 1.425 1.963 -0.5642 0.3224 -0.5345 15224TIP3 OH2 2245 1.109 8.881 12.097 0.0483 -0.3043 -0.1599 15224TIP3 H1 2246 1.156 8.830 12.032 0.0148 0.2303 -0.6145 15224TIP3 H2 2247 1.150 8.968 12.093 -0.0619 -0.2216 0.4170 15225TIP3 OH2 2248 9.568 7.953 1.133 0.4861 -0.0485 -0.3557 15225TIP3 H1 2249 9.530 7.916 1.212 2.4802 -0.5725 0.4240 15225TIP3 H2 2250 9.529 8.040 1.126 0.5802 0.1804 1.4594 15226TIP3 OH2 2251 2.061 10.881 9.777 -0.4579 -0.2288 0.2746 15226TIP3 H1 2252 1.981 10.905 9.822 0.5717 -0.0814 2.1178 15226TIP3 H2 2253 2.127 10.940 9.813 0.6733 -1.0020 -0.4709 15227TIP3 OH2 2254 9.644 0.479 9.928 -0.6455 -0.2385 -0.2081 15227TIP3 H1 2255 9.587 0.555 9.914 0.0013 0.2474 -0.2676 15227TIP3 H2 2256 9.603 0.431 10.000 -0.0055 1.2484 1.2191 15228TIP3 OH2 2257 8.747 8.390 11.611 0.3868 0.0938 0.5737 15228TIP3 H1 2258 8.733 8.296 11.620 1.6053 -0.3663 -1.6531 15228TIP3 H2 2259 8.687 8.416 11.541 0.6675 0.8237 0.6006 15229TIP3 OH2 2260 1.279 2.367 10.136 -0.1908 -0.4089 0.1857 15229TIP3 H1 2261 1.240 2.284 10.165 1.5568 -0.8801 1.3700 15229TIP3 H2 2262 1.293 2.356 10.042 -0.9150 -1.0453 0.1465 15230TIP3 OH2 2263 4.943 0.060 12.599 -0.3011 -0.7172 -0.4759 15230TIP3 H1 2264 4.881 0.117 12.644 1.6547 2.2187 -1.2368 15230TIP3 H2 2265 4.969 -0.004 12.665 -2.1011 -0.3587 0.6434 15231TIP3 OH2 2266 7.580 3.000 9.710 -0.1233 -0.3018 -0.2770 15231TIP3 H1 2267 7.653 3.045 9.753 -0.3786 0.6641 -0.8275 15231TIP3 H2 2268 7.619 2.922 9.671 0.1148 -1.2498 1.7165 15232TIP3 OH2 2269 0.288 2.169 10.939 0.5095 0.8882 -0.4398 15232TIP3 H1 2270 0.257 2.173 10.848 1.6526 -0.8028 -0.9666 15232TIP3 H2 2271 0.381 2.189 10.933 0.3325 2.0900 0.5703 15233TIP3 OH2 2272 3.393 9.414 8.888 -0.3238 -0.4631 0.5227 15233TIP3 H1 2273 3.476 9.380 8.922 0.6793 -0.1892 -1.5377 15233TIP3 H2 2274 3.332 9.341 8.896 0.6344 -1.3096 0.2868 15234TIP3 OH2 2275 5.127 0.848 10.888 0.6717 -0.4954 -0.1486 15234TIP3 H1 2276 5.157 0.796 10.963 1.7028 3.5831 2.5834 15234TIP3 H2 2277 5.200 0.845 10.826 0.3984 -2.7177 -0.4640 15235TIP3 OH2 2278 10.191 8.671 -0.026 -0.4606 -0.8038 -0.7837 15235TIP3 H1 2279 10.179 8.766 -0.016 -0.5627 -0.6859 -1.9284 15235TIP3 H2 2280 10.211 8.640 0.063 3.3005 0.8102 -0.8968 15236TIP3 OH2 2281 1.980 8.353 10.686 -0.3157 -0.3992 0.3270 15236TIP3 H1 2282 1.961 8.370 10.778 -0.0180 0.0633 0.3049 15236TIP3 H2 2283 1.901 8.310 10.653 -0.6242 -0.1040 0.6694 15237TIP3 OH2 2284 11.419 10.379 12.680 -0.0844 -0.7212 -0.3019 15237TIP3 H1 2285 11.459 10.433 12.611 1.7842 -0.8125 0.6428 15237TIP3 H2 2286 11.348 10.432 12.715 -0.3303 -0.2109 -1.5242 15238TIP3 OH2 2287 3.486 10.831 10.531 -0.4827 0.0267 -0.3512 15238TIP3 H1 2288 3.561 10.816 10.589 -0.5631 -0.4618 -0.3738 15238TIP3 H2 2289 3.453 10.744 10.511 -0.5591 0.1968 -0.9958 15239TIP3 OH2 2290 2.299 10.085 10.904 -0.2718 0.3970 0.3185 15239TIP3 H1 2291 2.260 10.134 10.977 -1.4568 -0.7185 0.4880 15239TIP3 H2 2292 2.370 10.140 10.873 1.3008 0.2359 3.3076 15240TIP3 OH2 2293 2.693 7.316 10.934 0.2779 0.3511 -0.2121 15240TIP3 H1 2294 2.688 7.345 11.025 -0.3896 0.9336 -0.4247 15240TIP3 H2 2295 2.673 7.394 10.882 -3.1889 -0.7472 -0.7741 15241TIP3 OH2 2296 9.406 7.895 12.445 -0.0437 0.4577 -0.0262 15241TIP3 H1 2297 9.405 7.952 12.522 -1.2011 -0.3195 0.5656 15241TIP3 H2 2298 9.494 7.859 12.442 -0.0161 0.4204 0.9964 15242TIP3 OH2 2299 9.772 2.814 10.948 -0.7870 -0.2193 -0.3502 15242TIP3 H1 2300 9.803 2.735 10.990 -3.1594 0.1497 2.3924 15242TIP3 H2 2301 9.739 2.785 10.862 -0.3630 -1.9338 0.0382 15243TIP3 OH2 2302 4.063 0.820 0.792 0.1054 0.2701 0.1299 15243TIP3 H1 2303 3.978 0.805 0.752 -0.2620 1.9739 0.1973 15243TIP3 H2 2304 4.043 0.852 0.880 0.7641 1.2653 -0.0578 15244TIP3 OH2 2305 6.554 3.742 12.492 -0.0547 0.2412 0.0390 15244TIP3 H1 2306 6.487 3.755 12.425 -0.0111 0.2343 -0.0054 15244TIP3 H2 2307 6.508 3.698 12.564 -0.1935 0.6016 0.1731 15245TIP3 OH2 2308 8.796 0.471 11.781 0.0134 0.3118 0.0239 15245TIP3 H1 2309 8.761 0.526 11.712 -0.0206 -0.4601 -0.5877 15245TIP3 H2 2310 8.833 0.395 11.735 0.3363 -0.0254 0.8192 15246TIP3 OH2 2311 10.841 7.941 10.585 -0.3883 -0.1303 -0.1501 15246TIP3 H1 2312 10.856 7.847 10.582 -0.7089 -0.1635 -1.2252 15246TIP3 H2 2313 10.842 7.968 10.493 0.8088 1.0965 0.1935 15247TIP3 OH2 2314 8.861 5.207 10.185 0.3104 0.0331 0.0911 15247TIP3 H1 2315 8.789 5.265 10.208 0.6890 0.5857 -0.0941 15247TIP3 H2 2316 8.837 5.172 10.099 0.5567 0.7245 -0.2721 15248TIP3 OH2 2317 5.554 2.094 10.194 0.0586 -0.1016 0.2544 15248TIP3 H1 2318 5.646 2.076 10.212 0.2992 -0.3767 -1.1526 15248TIP3 H2 2319 5.547 2.190 10.195 0.3967 -0.0770 0.2207 15249TIP3 OH2 2320 2.350 5.592 12.018 0.2046 -0.0072 0.3803 15249TIP3 H1 2321 2.296 5.612 12.094 -1.7488 -2.2601 -0.2905 15249TIP3 H2 2322 2.405 5.519 12.047 -1.3061 -1.6072 -0.5675 15250TIP3 OH2 2323 2.424 4.122 10.370 0.0728 -0.0710 -0.4596 15250TIP3 H1 2324 2.427 4.213 10.340 -0.6478 -0.4463 -1.7564 15250TIP3 H2 2325 2.332 4.108 10.394 0.2944 -0.2962 0.2872 15251TIP3 OH2 2326 10.393 8.712 9.985 -0.1947 0.4190 -0.0069 15251TIP3 H1 2327 10.470 8.767 9.969 -1.3819 2.1759 0.1091 15251TIP3 H2 2328 10.372 8.726 10.077 -0.8683 0.2387 -0.1286 15252TIP3 OH2 2329 0.940 10.741 11.575 -0.2109 -1.2834 0.1605 15252TIP3 H1 2330 0.984 10.773 11.496 -1.0745 1.5965 0.7650 15252TIP3 H2 2331 0.847 10.760 11.561 -0.4716 -1.3744 1.5959 15253TIP3 OH2 2332 11.190 1.352 11.494 -0.0890 -0.1536 0.0377 15253TIP3 H1 2333 11.173 1.443 11.518 -0.8418 0.2528 -1.8242 15253TIP3 H2 2334 11.199 1.306 11.578 2.9419 2.0275 1.1064 15254TIP3 OH2 2335 11.237 8.934 8.904 -0.3418 -0.4959 0.3542 15254TIP3 H1 2336 11.179 9.010 8.907 2.4363 1.7935 0.5103 15254TIP3 H2 2337 11.288 8.940 8.984 0.2018 -2.3476 0.1857 15255TIP3 OH2 2338 3.756 5.163 0.512 0.2981 -0.0211 -0.1213 15255TIP3 H1 2339 3.811 5.109 0.569 0.2276 1.7161 1.7001 15255TIP3 H2 2340 3.819 5.215 0.461 0.3626 -0.0632 -0.0852 15256TIP3 OH2 2341 7.979 10.238 11.172 -0.2933 0.1702 0.6526 15256TIP3 H1 2342 8.014 10.322 11.141 -0.1898 -0.1508 -0.1395 15256TIP3 H2 2343 8.053 10.197 11.218 0.2490 -0.2849 -0.5778 15257TIP3 OH2 2344 7.210 2.029 1.904 0.1746 0.1755 0.3148 15257TIP3 H1 2345 7.217 2.124 1.896 0.7221 0.1320 0.2475 15257TIP3 H2 2346 7.253 1.996 1.825 -1.5067 -0.1005 -0.5483 15258TIP3 OH2 2347 8.934 11.524 10.795 0.2571 -0.4182 -0.2099 15258TIP3 H1 2348 8.921 11.544 10.702 -3.3307 -0.7616 0.0967 15258TIP3 H2 2349 9.008 11.579 10.821 -0.3986 1.8015 -2.6120 15259TIP3 OH2 2350 0.332 1.835 0.663 0.1284 0.1931 0.1922 15259TIP3 H1 2351 0.346 1.836 0.757 0.3133 0.7053 0.1649 15259TIP3 H2 2352 0.339 1.927 0.637 0.3891 0.0235 -0.3650 15260TIP3 OH2 2353 1.831 9.318 0.152 0.0781 -0.1568 -0.6048 15260TIP3 H1 2354 1.797 9.296 0.066 -1.8386 -0.8769 0.2713 15260TIP3 H2 2355 1.755 9.314 0.210 1.7618 -3.2013 1.7794 15261TIP3 OH2 2356 0.147 9.709 10.841 -0.1524 0.4227 -0.1492 15261TIP3 H1 2357 0.110 9.770 10.777 1.0222 -0.3207 -1.5945 15261TIP3 H2 2358 0.120 9.744 10.926 -0.8583 2.0328 -0.9956 15262TIP3 OH2 2359 9.356 5.953 0.605 -0.3846 -0.5246 0.2051 15262TIP3 H1 2360 9.334 6.027 0.549 0.1034 -0.4971 0.0383 15262TIP3 H2 2361 9.416 5.900 0.551 -0.9501 -1.1878 0.2134 15263TIP3 OH2 2362 7.253 9.778 2.961 -0.9581 0.0400 -0.6323 15263TIP3 H1 2363 7.221 9.718 3.029 -0.3255 -0.0637 -0.4236 15263TIP3 H2 2364 7.301 9.722 2.900 1.5153 0.5874 0.7015 15264TIP3 OH2 2365 1.406 0.928 9.953 -0.1500 0.4541 -0.1679 15264TIP3 H1 2366 1.497 0.905 9.970 0.0062 1.3093 0.1959 15264TIP3 H2 2367 1.357 0.883 10.022 0.4725 3.8956 2.8527 15265TIP3 OH2 2368 3.629 0.449 8.976 -0.3588 -0.4689 0.2554 15265TIP3 H1 2369 3.601 0.405 8.896 -1.7894 0.9910 -0.1176 15265TIP3 H2 2370 3.568 0.419 9.042 -0.6192 0.0458 0.2574 15266TIP3 OH2 2371 6.577 10.004 10.058 -0.9869 0.1358 -0.3227 15266TIP3 H1 2372 6.560 10.043 9.972 -0.0886 -1.0876 -1.0951 15266TIP3 H2 2373 6.590 10.079 10.116 0.3807 1.0242 -1.6947 15267TIP3 OH2 2374 2.493 4.828 12.399 -0.4777 0.0193 0.6052 15267TIP3 H1 2375 2.407 4.808 12.362 0.3574 -0.9258 -0.9242 15267TIP3 H2 2376 2.520 4.748 12.444 -0.0674 0.0460 0.4110 15268TIP3 OH2 2377 9.128 7.878 10.399 -0.4706 -0.5075 -0.7408 15268TIP3 H1 2378 9.116 7.972 10.386 -1.3309 -0.0762 2.3580 15268TIP3 H2 2379 9.221 7.864 10.383 0.2189 1.3996 1.1718 15269TIP3 OH2 2380 11.190 3.522 3.055 -0.9712 0.0196 0.8027 15269TIP3 H1 2381 11.216 3.561 3.139 -2.2823 0.4432 1.0391 15269TIP3 H2 2382 11.272 3.516 3.005 0.0156 -1.1784 2.4635 15270TIP3 OH2 2383 2.305 7.045 12.163 0.2253 -0.3119 0.0277 15270TIP3 H1 2384 2.399 7.029 12.167 0.5368 1.3492 -0.3221 15270TIP3 H2 2385 2.286 7.100 12.239 -0.0725 1.1163 -1.0377 15271TIP3 OH2 2386 8.305 11.538 11.757 -0.0769 -0.0272 0.0838 15271TIP3 H1 2387 8.288 11.445 11.769 -0.1240 -0.1152 -0.6058 15271TIP3 H2 2388 8.303 11.575 11.845 -0.2817 -0.6405 0.3383 15272TIP3 OH2 2389 10.429 7.914 1.443 -0.3008 -0.0334 0.9634 15272TIP3 H1 2390 10.517 7.877 1.435 -0.8985 -1.4635 0.6891 15272TIP3 H2 2391 10.426 7.983 1.376 0.4229 -0.3386 0.6031 15273TIP3 OH2 2392 10.584 4.299 2.603 -0.0747 -0.3678 -0.0575 15273TIP3 H1 2393 10.503 4.257 2.632 -0.3920 1.8907 2.8579 15273TIP3 H2 2394 10.637 4.304 2.683 2.1967 -0.1287 -1.4970 15274TIP3 OH2 2395 3.395 0.465 13.268 0.0990 0.0414 -0.0894 15274TIP3 H1 2396 3.322 0.514 13.305 -0.7378 -0.0177 -1.5807 15274TIP3 H2 2397 3.449 0.530 13.224 0.9533 0.0833 1.0036 15275TIP3 OH2 2398 5.514 0.672 12.611 -0.0150 -0.6062 0.2430 15275TIP3 H1 2399 5.459 0.614 12.558 0.2033 -0.9961 0.4457 15275TIP3 H2 2400 5.598 0.627 12.618 -0.3131 -0.9828 1.6594 15276TIP3 OH2 2401 4.748 7.040 9.793 0.1287 0.1928 -0.2658 15276TIP3 H1 2402 4.811 7.108 9.770 -0.8039 0.4050 -2.3970 15276TIP3 H2 2403 4.786 6.959 9.759 -0.8177 0.3678 -1.8568 15277TIP3 OH2 2404 8.174 6.662 2.634 0.3951 -0.9347 0.2810 15277TIP3 H1 2405 8.083 6.652 2.606 0.8624 -0.3871 -1.6450 15277TIP3 H2 2406 8.213 6.575 2.624 -0.2952 -1.6023 2.8341 15278TIP3 OH2 2407 1.367 6.826 10.413 -0.2896 0.4667 0.6916 15278TIP3 H1 2408 1.351 6.920 10.420 -0.0710 0.3858 2.6999 15278TIP3 H2 2409 1.303 6.796 10.347 -0.0615 2.0541 -0.3061 15279TIP3 OH2 2410 3.184 6.969 12.055 0.3078 -0.2272 0.4272 15279TIP3 H1 2411 3.179 6.895 12.115 0.2559 -0.5943 -0.0271 15279TIP3 H2 2412 3.259 6.950 11.998 0.6063 0.3112 0.6308 15280TIP3 OH2 2413 10.779 5.873 9.261 -0.6377 0.5385 -0.3415 15280TIP3 H1 2414 10.846 5.811 9.289 1.1369 2.8203 0.7594 15280TIP3 H2 2415 10.699 5.841 9.303 0.4720 -0.3335 1.2257 15281TIP3 OH2 2416 7.727 5.785 9.891 0.2368 0.5878 -0.3398 15281TIP3 H1 2417 7.798 5.827 9.939 -2.3943 1.3819 3.3164 15281TIP3 H2 2418 7.680 5.858 9.849 -0.4746 0.5635 0.3825 15282TIP3 OH2 2419 3.975 10.342 10.386 0.2365 -0.1255 -0.1357 15282TIP3 H1 2420 4.055 10.322 10.434 0.8085 -0.2580 -1.1237 15282TIP3 H2 2421 3.949 10.258 10.347 1.0929 0.4237 -1.9848 15283TIP3 OH2 2422 4.287 8.196 11.609 -0.0202 -0.4698 -0.6580 15283TIP3 H1 2423 4.210 8.143 11.628 0.6252 -0.7469 1.5801 15283TIP3 H2 2424 4.348 8.136 11.566 -0.6163 -0.5471 -1.4180 15284TIP3 OH2 2425 0.723 10.703 9.916 -0.2839 0.1604 0.3828 15284TIP3 H1 2426 0.682 10.636 9.970 0.3182 0.0951 0.7741 15284TIP3 H2 2427 0.762 10.655 9.843 -0.4478 0.1617 0.2954 15285TIP3 OH2 2428 2.750 7.986 1.204 0.4468 -0.0943 -0.5076 15285TIP3 H1 2429 2.842 8.010 1.213 0.1720 1.5158 -1.6574 15285TIP3 H2 2430 2.720 8.033 1.126 -1.3648 -0.5605 -0.1371 15286TIP3 OH2 2431 7.738 1.658 2.748 -0.0811 -0.2575 -0.1239 15286TIP3 H1 2432 7.741 1.569 2.784 -0.4652 0.2170 1.1337 15286TIP3 H2 2433 7.653 1.664 2.705 -0.4373 -0.2307 0.5642 15287TIP3 OH2 2434 10.890 11.237 1.961 0.0195 0.3250 -0.1883 15287TIP3 H1 2435 10.801 11.209 1.940 -0.2686 0.4518 0.8413 15287TIP3 H2 2436 10.935 11.156 1.985 0.0226 0.3355 -0.1585 15288TIP3 OH2 2437 9.564 8.351 12.567 0.1502 -0.5133 -0.1123 15288TIP3 H1 2438 9.526 8.372 12.652 0.3061 0.6989 -0.3227 15288TIP3 H2 2439 9.499 8.380 12.503 0.8857 0.4418 -0.4440 15289TIP3 OH2 2440 10.799 0.082 2.234 -0.0008 -0.0311 0.1774 15289TIP3 H1 2441 10.756 0.135 2.300 -0.1372 -0.4594 0.4398 15289TIP3 H2 2442 10.889 0.114 2.232 0.0613 -0.1513 0.7243 15290TIP3 OH2 2443 2.023 9.346 11.889 -1.1460 0.3017 0.4547 15290TIP3 H1 2444 1.936 9.313 11.914 -1.2719 0.6576 0.4883 15290TIP3 H2 2445 2.018 9.440 11.902 -0.8627 0.3656 0.1276 15291TIP3 OH2 2446 1.294 8.760 9.710 -0.2238 -0.0117 -0.4547 15291TIP3 H1 2447 1.236 8.713 9.770 2.2837 -2.4355 0.2651 15291TIP3 H2 2448 1.268 8.728 9.623 -1.2526 0.5017 -0.3587 15292TIP3 OH2 2449 6.225 9.384 10.561 0.1297 -0.8791 0.0721 15292TIP3 H1 2450 6.319 9.387 10.543 0.1107 -0.3786 0.0324 15292TIP3 H2 2451 6.184 9.389 10.475 0.0616 -0.2587 0.1326 15293TIP3 OH2 2452 0.918 10.893 9.503 -0.4457 -0.3533 0.2885 15293TIP3 H1 2453 0.881 10.808 9.479 -0.4273 -0.4844 0.7132 15293TIP3 H2 2454 0.946 10.882 9.593 -0.5940 0.1561 0.4006 15294TIP3 OH2 2455 0.314 2.095 11.888 -0.0018 -0.6245 0.4109 15294TIP3 H1 2456 0.386 2.107 11.950 -0.4491 1.0057 0.6566 15294TIP3 H2 2457 0.281 2.183 11.872 -2.2350 -1.3580 0.6453 15295TIP3 OH2 2458 10.149 2.619 1.235 0.5379 -0.7998 0.0271 15295TIP3 H1 2459 10.179 2.697 1.189 0.9896 -0.7148 0.4504 15295TIP3 H2 2460 10.111 2.563 1.167 0.2196 -0.2184 -0.2802 15296TIP3 OH2 2461 1.624 4.553 1.592 -0.2554 -0.0422 -0.2903 15296TIP3 H1 2462 1.645 4.535 1.500 -0.2405 1.2682 -0.5637 15296TIP3 H2 2463 1.540 4.599 1.589 -0.5848 -0.5775 0.4166 15297TIP3 OH2 2464 5.061 8.854 -0.009 0.4837 0.7569 0.2884 15297TIP3 H1 2465 5.064 8.941 -0.049 1.1190 0.4703 -0.2977 15297TIP3 H2 2466 5.078 8.870 0.084 -1.6685 1.4957 0.6069 15298TIP3 OH2 2467 2.992 2.659 11.148 0.0071 0.7561 0.3524 15298TIP3 H1 2468 3.058 2.614 11.096 -1.3630 0.7966 -1.5217 15298TIP3 H2 2469 2.944 2.712 11.085 -1.4393 1.1638 1.7386 15299TIP3 OH2 2470 5.084 8.583 13.551 -0.7832 -0.5068 0.1886 15299TIP3 H1 2471 5.003 8.547 13.588 -0.6866 0.7195 1.6693 15299TIP3 H2 2472 5.065 8.676 13.537 0.4252 -0.1647 0.7086 15300TIP3 OH2 2473 5.792 2.591 13.482 -0.4044 0.5533 -0.0315 15300TIP3 H1 2474 5.834 2.520 13.530 1.1848 -0.3204 -2.5086 15300TIP3 H2 2475 5.860 2.658 13.474 -0.9400 1.0841 -0.2341 15301TIP3 OH2 2476 8.872 2.574 2.755 -0.0014 0.3454 -0.5115 15301TIP3 H1 2477 8.957 2.591 2.714 0.2584 0.4283 0.0368 15301TIP3 H2 2478 8.886 2.494 2.805 -1.3860 -1.9912 -3.5660 15302TIP3 OH2 2479 10.494 3.583 2.359 0.2694 0.0807 -0.7067 15302TIP3 H1 2480 10.450 3.655 2.314 -0.1025 -0.5258 -1.3469 15302TIP3 H2 2481 10.577 3.574 2.313 0.2705 0.0374 -0.6949 15303TIP3 OH2 2482 6.317 0.537 12.656 -0.8836 -0.0094 -0.5598 15303TIP3 H1 2483 6.262 0.615 12.645 -1.8700 -0.8358 -1.7708 15303TIP3 H2 2484 6.285 0.476 12.590 1.8458 -0.3482 -1.6884 15304TIP3 OH2 2485 1.363 11.442 12.001 -0.0233 -0.4928 -0.1348 15304TIP3 H1 2486 1.434 11.449 12.066 0.4704 -1.2565 -0.5725 15304TIP3 H2 2487 1.330 11.353 12.012 -0.3627 -0.4124 -0.4994 15305TIP3 OH2 2488 9.252 5.646 9.758 0.3318 -0.1338 -0.0429 15305TIP3 H1 2489 9.165 5.668 9.791 0.4456 0.1788 0.0569 15305TIP3 H2 2490 9.266 5.706 9.685 1.1499 1.0444 1.0205 15306TIP3 OH2 2491 5.363 2.265 0.863 -0.2658 -0.7652 0.0898 15306TIP3 H1 2492 5.278 2.291 0.827 -0.5884 -1.5502 0.2704 15306TIP3 H2 2493 5.383 2.332 0.929 -1.2168 -1.1197 0.7524 15307TIP3 OH2 2494 8.499 2.156 0.672 0.1166 -0.5917 -0.3161 15307TIP3 H1 2495 8.524 2.111 0.592 0.1018 1.3604 -1.4876 15307TIP3 H2 2496 8.580 2.193 0.706 0.2518 -2.0139 1.0329 15308TIP3 OH2 2497 1.305 10.055 10.590 0.2036 0.3614 0.5465 15308TIP3 H1 2498 1.367 10.071 10.661 0.2047 -0.9671 0.8705 15308TIP3 H2 2499 1.355 10.073 10.511 0.0148 2.5057 0.8405 15309TIP3 OH2 2500 8.934 4.911 11.358 0.1495 0.6651 -0.0188 15309TIP3 H1 2501 8.927 4.940 11.449 -0.4305 2.3793 -0.5580 15309TIP3 H2 2502 8.943 4.816 11.363 -1.1847 0.5791 1.7910 15310TIP3 OH2 2503 0.840 11.506 12.262 0.2812 -0.0173 -0.2900 15310TIP3 H1 2504 0.794 11.589 12.255 -0.9949 -0.6127 0.5762 15310TIP3 H2 2505 0.770 11.441 12.271 1.2724 -1.0588 0.1285 15311TIP3 OH2 2506 10.762 6.652 2.535 -0.0868 0.1528 0.0208 15311TIP3 H1 2507 10.738 6.713 2.604 -1.6415 -1.3961 0.9196 15311TIP3 H2 2508 10.750 6.701 2.453 -1.5642 0.9811 0.7004 15312TIP3 OH2 2509 9.632 11.011 0.059 -0.0957 -0.1994 0.2517 15312TIP3 H1 2510 9.630 10.916 0.058 -2.0681 -0.1949 -0.0056 15312TIP3 H2 2511 9.665 11.034 0.146 1.9689 -1.0674 -0.2423 15313TIP3 OH2 2512 0.397 9.091 10.694 0.1432 -0.3259 -0.4197 15313TIP3 H1 2513 0.379 9.182 10.670 -2.0063 -1.0608 -1.8159 15313TIP3 H2 2514 0.492 9.086 10.696 0.3840 2.4100 1.6123 15314TIP3 OH2 2515 0.441 0.829 12.945 -0.1238 -0.0860 0.4942 15314TIP3 H1 2516 0.362 0.880 12.965 -0.1708 0.5973 -1.2236 15314TIP3 H2 2517 0.504 0.895 12.914 0.6730 -0.7814 0.6054 15315TIP3 OH2 2518 9.263 9.477 2.397 -0.2517 -0.1766 0.5013 15315TIP3 H1 2519 9.204 9.479 2.472 0.0026 -2.1347 0.7953 15315TIP3 H2 2520 9.210 9.439 2.326 0.0018 0.1197 0.1529 15316TIP3 OH2 2521 10.059 5.211 9.065 -0.2449 -0.3531 0.5271 15316TIP3 H1 2522 10.127 5.143 9.068 -2.3588 -2.6879 -1.1269 15316TIP3 H2 2523 10.006 5.195 9.143 -1.8835 -1.9572 -0.8523 15317TIP3 OH2 2524 9.224 2.512 9.600 0.0641 -0.2738 0.5190 15317TIP3 H1 2525 9.226 2.416 9.603 -0.5832 -0.2749 1.3163 15317TIP3 H2 2526 9.316 2.538 9.609 0.1993 -0.8162 0.7449 15318TIP3 OH2 2527 8.793 5.516 4.243 0.2827 -0.1207 -0.0714 15318TIP3 H1 2528 8.793 5.422 4.257 -0.7442 0.0408 1.1747 15318TIP3 H2 2529 8.819 5.553 4.327 0.4104 0.7257 -0.4701 15319TIP3 OH2 2530 10.271 11.023 11.608 -0.1199 0.0457 0.5111 15319TIP3 H1 2531 10.228 11.093 11.658 1.0640 0.0873 1.5140 15319TIP3 H2 2532 10.360 11.019 11.643 0.3267 -0.8860 -0.6477 15320TIP3 OH2 2533 3.763 1.330 10.779 0.4616 0.6635 -0.4700 15320TIP3 H1 2534 3.715 1.410 10.759 0.0360 0.6611 0.4929 15320TIP3 H2 2535 3.700 1.276 10.828 0.0174 -1.1542 -2.8444 15321TIP3 OH2 2536 0.489 7.694 2.257 0.0729 -0.2672 -0.2489 15321TIP3 H1 2537 0.541 7.744 2.320 -0.3341 -1.3124 0.9420 15321TIP3 H2 2538 0.410 7.747 2.243 -0.6021 -0.7794 1.4079 15322TIP3 OH2 2539 8.589 2.696 0.869 0.1578 -0.3060 -0.0717 15322TIP3 H1 2540 8.643 2.617 0.880 -0.4319 -0.5480 1.2433 15322TIP3 H2 2541 8.529 2.695 0.943 -1.8087 -0.1474 -1.5700 15323TIP3 OH2 2542 11.269 9.695 3.901 0.7036 0.3695 -0.3296 15323TIP3 H1 2543 11.309 9.616 3.938 0.4759 -0.9771 -2.7628 15323TIP3 H2 2544 11.175 9.683 3.916 0.5246 -0.6213 -2.0097 15324TIP3 OH2 2545 1.822 7.182 10.584 0.0490 -0.8787 -0.1465 15324TIP3 H1 2546 1.780 7.182 10.670 -0.4795 -2.5500 -0.3773 15324TIP3 H2 2547 1.753 7.208 10.523 0.6079 1.0489 -0.0337 15325TIP3 OH2 2548 10.397 2.946 4.066 0.1246 -0.4525 -0.1070 15325TIP3 H1 2549 10.340 2.992 4.005 0.3860 1.2570 0.8831 15325TIP3 H2 2550 10.367 2.973 4.153 0.5053 -1.9112 0.5157 15326TIP3 OH2 2551 0.884 5.141 10.221 0.1127 -0.2094 -0.1261 15326TIP3 H1 2552 0.865 5.082 10.294 -1.2375 1.2777 0.7896 15326TIP3 H2 2553 0.798 5.163 10.185 0.3483 2.5900 0.7447 15327TIP3 OH2 2554 4.741 9.605 10.565 -0.3082 -0.0767 0.1766 15327TIP3 H1 2555 4.686 9.527 10.565 -0.1945 -0.1753 1.5108 15327TIP3 H2 2556 4.829 9.572 10.586 -0.1089 0.3206 -0.0177 15328TIP3 OH2 2557 3.860 8.226 0.668 -0.8116 0.0148 0.4219 15328TIP3 H1 2558 3.912 8.212 0.589 0.2048 0.3556 1.0086 15328TIP3 H2 2559 3.897 8.166 0.733 -1.9823 -0.6465 0.4970 15329TIP3 OH2 2560 9.044 5.956 12.897 -0.4161 -0.3558 -0.2303 15329TIP3 H1 2561 8.985 5.888 12.866 0.2845 -1.8463 1.5006 15329TIP3 H2 2562 8.989 6.034 12.903 -1.6555 -1.1505 -0.7590 15330TIP3 OH2 2563 0.914 5.388 3.432 -0.7359 0.3460 -0.4655 15330TIP3 H1 2564 0.871 5.473 3.425 -1.3046 0.0921 -0.0655 15330TIP3 H2 2565 0.873 5.345 3.507 0.8188 0.4493 0.4881 15331TIP3 OH2 2566 10.832 6.155 10.266 0.6199 -0.1041 -0.5586 15331TIP3 H1 2567 10.913 6.110 10.243 0.1585 -1.1213 -0.2481 15331TIP3 H2 2568 10.808 6.202 10.186 0.2009 -1.8254 -1.5119 15332TIP3 OH2 2569 1.707 0.440 11.153 -0.0720 -0.0109 0.3671 15332TIP3 H1 2570 1.739 0.351 11.166 -0.1868 -0.3628 -1.4997 15332TIP3 H2 2571 1.785 0.492 11.135 0.0143 0.3306 1.6267 15333TIP3 OH2 2572 5.995 10.600 1.586 0.1241 0.1544 -0.4667 15333TIP3 H1 2573 5.986 10.655 1.664 -0.1515 -1.2125 0.5126 15333TIP3 H2 2574 6.086 10.611 1.559 0.8813 -1.0052 1.3780 15334TIP3 OH2 2575 9.570 9.040 10.992 -0.2085 -1.0734 -0.1593 15334TIP3 H1 2576 9.486 8.993 10.993 -1.6739 1.3510 -0.8377 15334TIP3 H2 2577 9.582 9.066 10.900 1.1702 -1.1491 -0.0219 15335TIP3 OH2 2578 4.533 3.937 10.501 0.0372 0.6598 -0.1112 15335TIP3 H1 2579 4.460 3.998 10.511 -0.8288 -0.2365 -0.7947 15335TIP3 H2 2580 4.509 3.882 10.427 1.5250 0.4922 -0.5044 15336TIP3 OH2 2581 4.803 8.210 9.720 0.5578 0.1703 -0.3124 15336TIP3 H1 2582 4.865 8.139 9.735 -1.8235 -1.6566 1.7759 15336TIP3 H2 2583 4.822 8.273 9.790 1.3130 0.5949 -0.8905 15337TIP3 OH2 2584 10.400 9.744 12.031 -0.1558 0.8482 -0.6211 15337TIP3 H1 2585 10.419 9.780 12.117 1.5329 -0.6578 -0.3123 15337TIP3 H2 2586 10.375 9.820 11.978 0.0770 1.9772 0.8408 15338TIP3 OH2 2587 2.270 10.150 10.290 0.3698 -0.9655 -0.4296 15338TIP3 H1 2588 2.254 10.145 10.385 2.3341 -2.9778 -0.1246 15338TIP3 H2 2589 2.266 10.243 10.270 -0.1736 -0.4988 1.6172 15339TIP3 OH2 2590 8.035 3.135 0.749 0.4308 -0.1292 -0.4160 15339TIP3 H1 2591 7.962 3.117 0.689 -0.2605 1.2523 -0.0157 15339TIP3 H2 2592 8.011 3.089 0.829 -0.8807 1.6703 0.2922 15340TIP3 OH2 2593 7.217 5.543 13.610 0.1279 0.0310 -0.4462 15340TIP3 H1 2594 7.293 5.484 13.621 0.2834 0.4969 1.2711 15340TIP3 H2 2595 7.206 5.550 13.516 1.7728 -0.6436 -0.7288 15341TIP3 OH2 2596 6.658 9.429 9.026 0.0822 0.0641 0.0308 15341TIP3 H1 2597 6.653 9.523 9.007 -0.3751 -0.4696 -3.0414 15341TIP3 H2 2598 6.568 9.399 9.024 0.3499 -0.7199 -0.8402 15342TIP3 OH2 2599 7.306 2.747 10.881 -0.0563 -0.2635 0.0414 15342TIP3 H1 2600 7.394 2.755 10.843 -0.2364 -0.1145 -0.3425 15342TIP3 H2 2601 7.274 2.837 10.885 0.1229 -0.2299 0.9381 15343TIP3 OH2 2602 5.140 1.199 1.129 -0.7564 0.0487 -0.7151 15343TIP3 H1 2603 5.170 1.198 1.037 0.6816 0.4794 -0.2829 15343TIP3 H2 2604 5.166 1.114 1.163 0.9448 0.7692 -0.0795 15344TIP3 OH2 2605 7.435 10.677 13.062 -0.5283 0.1186 0.1046 15344TIP3 H1 2606 7.486 10.621 13.120 2.4038 0.3868 -1.9635 15344TIP3 H2 2607 7.362 10.623 13.034 0.4092 -1.5197 0.6779 15345TIP3 OH2 2608 3.368 5.219 12.290 -0.3294 -0.5190 -0.0682 15345TIP3 H1 2609 3.440 5.227 12.228 -0.2753 -3.5329 -0.5358 15345TIP3 H2 2610 3.317 5.299 12.279 0.8427 -0.0325 -2.4902 15346TIP3 OH2 2611 2.916 11.312 2.530 -0.9669 0.1498 0.1833 15346TIP3 H1 2612 2.858 11.242 2.499 1.6751 -1.7516 -0.7946 15346TIP3 H2 2613 2.960 11.344 2.451 -1.4294 2.3487 0.7472 15347TIP3 OH2 2614 9.906 1.379 11.769 -0.6734 0.7164 -0.0760 15347TIP3 H1 2615 9.928 1.407 11.858 -0.1103 -0.4909 0.1722 15347TIP3 H2 2616 9.990 1.373 11.724 -0.6486 -1.5226 0.1716 15348TIP3 OH2 2617 3.590 6.600 0.161 0.3037 -0.1155 -0.0085 15348TIP3 H1 2618 3.656 6.670 0.162 1.8983 -1.4529 -2.1634 15348TIP3 H2 2619 3.519 6.635 0.107 2.5564 -1.1552 -4.0711 15349TIP3 OH2 2620 8.982 6.841 11.279 0.3380 0.0238 0.4397 15349TIP3 H1 2621 9.017 6.906 11.217 -0.0819 -0.0767 0.0839 15349TIP3 H2 2622 9.014 6.869 11.364 3.0003 -1.2209 -0.0531 15350TIP3 OH2 2623 10.232 0.214 12.795 -0.4941 0.5840 0.4650 15350TIP3 H1 2624 10.241 0.163 12.714 1.0193 0.5967 0.6011 15350TIP3 H2 2625 10.192 0.296 12.766 1.4879 1.2536 -0.6003 15351TIP3 OH2 2626 11.126 9.393 12.261 0.0748 0.4187 0.2235 15351TIP3 H1 2627 11.177 9.432 12.190 -0.2103 -0.3346 -0.4131 15351TIP3 H2 2628 11.121 9.300 12.238 0.0263 0.1568 1.2657 15352TIP3 OH2 2629 9.310 10.102 10.946 -0.2803 0.0672 -0.1412 15352TIP3 H1 2630 9.245 10.042 10.910 0.0755 -1.4868 1.6662 15352TIP3 H2 2631 9.394 10.064 10.922 0.0386 1.8165 -2.0615 15353TIP3 OH2 2632 3.119 11.200 10.204 -0.3833 -0.0871 -0.6075 15353TIP3 H1 2633 3.055 11.252 10.156 0.2979 1.0827 -0.2833 15353TIP3 H2 2634 3.088 11.110 10.196 -1.8484 0.4135 -0.7658 15354TIP3 OH2 2635 8.888 6.204 9.437 0.1239 0.1499 0.8407 15354TIP3 H1 2636 8.861 6.169 9.522 1.3013 0.3840 1.3195 15354TIP3 H2 2637 8.983 6.191 9.434 -0.0741 -1.4024 -1.1457 15355TIP3 OH2 2638 2.932 11.128 0.930 -0.8093 0.0512 0.4035 15355TIP3 H1 2639 2.968 11.212 0.960 0.1605 0.0784 -0.7584 15355TIP3 H2 2640 2.997 11.095 0.868 -1.3735 -1.3785 0.5435 15356TIP3 OH2 2641 7.788 3.845 12.479 0.0838 -0.2937 -0.7645 15356TIP3 H1 2642 7.765 3.898 12.555 1.5750 -0.9068 0.1597 15356TIP3 H2 2643 7.832 3.905 12.419 0.2734 -0.1240 -0.4569 15357TIP3 OH2 2644 4.715 10.125 11.004 -0.1600 -0.3286 -0.0928 15357TIP3 H1 2645 4.621 10.137 11.013 -0.7020 -2.1050 -2.2913 15357TIP3 H2 2646 4.733 10.039 11.042 0.9777 0.7478 1.9999 15358TIP3 OH2 2647 1.936 9.301 1.490 -0.1184 0.5049 0.0613 15358TIP3 H1 2648 1.935 9.383 1.441 1.6373 2.3092 2.8320 15358TIP3 H2 2649 1.853 9.301 1.538 -0.9857 -0.3498 -1.3678 15359TIP3 OH2 2650 3.446 9.082 9.326 0.3907 -0.0227 -0.7272 15359TIP3 H1 2651 3.366 9.049 9.285 -0.3560 0.8525 -0.0257 15359TIP3 H2 2652 3.516 9.025 9.293 -0.7545 -1.9907 0.0585 15360TIP3 OH2 2653 7.485 10.282 12.478 -0.6680 0.0158 0.2824 15360TIP3 H1 2654 7.440 10.349 12.529 -0.4278 1.6663 -1.5429 15360TIP3 H2 2655 7.555 10.252 12.535 -0.8607 1.2297 1.2159 15361TIP3 OH2 2656 1.583 8.641 9.709 0.4575 0.2785 0.3047 15361TIP3 H1 2657 1.614 8.684 9.630 -1.6511 0.9952 -0.2112 15361TIP3 H2 2658 1.511 8.696 9.740 1.1918 -0.0065 2.7335 15362TIP3 OH2 2659 1.425 8.262 3.375 0.0085 0.2533 -0.1473 15362TIP3 H1 2660 1.342 8.302 3.350 -0.9121 -0.8117 1.0840 15362TIP3 H2 2661 1.409 8.168 3.368 2.1439 -0.0683 -3.1427 15363TIP3 OH2 2662 4.082 11.327 10.287 -0.0414 0.6821 -0.4204 15363TIP3 H1 2663 4.079 11.381 10.365 0.8625 -0.2137 0.2507 15363TIP3 H2 2664 4.092 11.237 10.319 -0.1389 0.2420 -1.5429 15364TIP3 OH2 2665 9.193 1.192 10.281 -0.6718 0.2297 0.8548 15364TIP3 H1 2666 9.284 1.204 10.255 -1.3467 1.2971 -1.3259 15364TIP3 H2 2667 9.159 1.127 10.219 -0.9667 -1.6045 2.8421 15365TIP3 OH2 2668 9.984 3.221 8.790 0.4319 0.0383 0.2435 15365TIP3 H1 2669 10.006 3.307 8.824 -1.0078 1.2575 -1.7077 15365TIP3 H2 2670 10.015 3.222 8.699 -0.4168 -1.1722 -0.0870 15366TIP3 OH2 2671 4.158 9.844 9.611 0.3396 -0.1002 0.4079 15366TIP3 H1 2672 4.232 9.903 9.595 0.6943 -0.2222 1.5262 15366TIP3 H2 2673 4.169 9.773 9.548 0.0567 0.8807 -0.7723 15367TIP3 OH2 2674 1.918 7.436 11.512 0.0339 -0.2050 -0.0455 15367TIP3 H1 2675 2.004 7.455 11.474 0.7540 -2.0314 0.5381 15367TIP3 H2 2676 1.899 7.346 11.484 -0.5775 -0.6707 1.7376 15368TIP3 OH2 2677 9.630 6.954 12.094 0.1998 0.4109 0.1681 15368TIP3 H1 2678 9.605 6.879 12.041 -0.7397 -1.4951 3.0873 15368TIP3 H2 2679 9.547 6.991 12.124 0.5637 3.5079 -2.1467 15369TIP3 OH2 2680 0.567 2.047 11.696 0.1323 -0.2651 -0.3335 15369TIP3 H1 2681 0.591 2.039 11.788 -1.1032 0.1590 0.0386 15369TIP3 H2 2682 0.478 2.011 11.691 -1.0679 2.5343 -0.7414 15370TIP3 OH2 2683 3.241 4.672 12.035 0.0627 0.8206 -0.1281 15370TIP3 H1 2684 3.325 4.640 12.002 0.9575 -0.2748 2.8448 15370TIP3 H2 2685 3.176 4.610 12.001 0.8745 -0.0584 -0.1199 15371TIP3 OH2 2686 11.077 7.588 2.070 -0.4774 0.6071 -0.4870 15371TIP3 H1 2687 11.043 7.505 2.104 0.7194 -0.2133 -1.1976 15371TIP3 H2 2688 11.166 7.567 2.042 -0.0216 2.2366 -0.3480 15372TIP3 OH2 2689 8.401 0.907 10.683 0.0103 -0.0422 1.2571 15372TIP3 H1 2690 8.341 0.883 10.613 -0.3937 1.6097 0.9867 15372TIP3 H2 2691 8.486 0.871 10.657 -0.6668 -1.6955 1.2372 15373TIP3 OH2 2692 8.837 8.451 10.134 0.4946 -0.2505 -0.2010 15373TIP3 H1 2693 8.753 8.425 10.099 -0.3380 0.9288 0.8144 15373TIP3 H2 2694 8.830 8.546 10.145 1.7184 -0.2123 0.4915 15374TIP3 OH2 2695 7.033 1.844 13.342 -0.2295 -0.4715 -0.4194 15374TIP3 H1 2696 7.059 1.780 13.275 0.3290 -1.2179 0.4888 15374TIP3 H2 2697 6.940 1.825 13.359 -0.4072 -0.2047 -1.0381 15375TIP3 OH2 2698 3.407 9.531 2.206 0.0664 0.1852 -0.0569 15375TIP3 H1 2699 3.357 9.513 2.286 0.5499 -1.2680 -0.0494 15375TIP3 H2 2700 3.498 9.518 2.231 0.1333 -2.2232 -1.2599 15376TIP3 OH2 2701 7.644 11.310 12.483 -0.3943 -0.0002 0.4593 15376TIP3 H1 2702 7.721 11.345 12.528 0.1194 -0.3392 -0.1410 15376TIP3 H2 2703 7.616 11.236 12.537 0.9456 -1.1648 -0.3837 15377TIP3 OH2 2704 0.956 6.595 4.716 -0.4096 -0.2042 0.0688 15377TIP3 H1 2705 0.905 6.536 4.772 0.3107 -1.3725 -0.4577 15377TIP3 H2 2706 1.047 6.580 4.742 -0.1956 0.5449 -0.2102 15378TIP3 OH2 2707 11.504 0.331 11.700 -0.2363 0.6179 -0.1028 15378TIP3 H1 2708 11.480 0.327 11.793 -0.6663 1.1619 -0.1820 15378TIP3 H2 2709 11.439 0.390 11.662 -1.7034 -1.5988 -1.2798 15379TIP3 OH2 2710 5.334 0.072 12.579 0.6233 -0.4150 -0.4863 15379TIP3 H1 2711 5.326 0.066 12.674 -0.3368 -0.6552 -0.5741 15379TIP3 H2 2712 5.336 -0.018 12.549 2.3171 -0.3662 -0.6088 15380TIP3 OH2 2713 10.322 10.651 1.649 -0.0634 0.7761 -0.0225 15380TIP3 H1 2714 10.334 10.561 1.619 -2.1152 0.2710 0.5056 15380TIP3 H2 2715 10.260 10.689 1.586 -0.9713 1.0831 1.0356 15381TIP3 OH2 2716 11.410 7.784 3.039 0.5745 -0.5857 -0.0096 15381TIP3 H1 2717 11.352 7.845 3.085 -1.5623 -1.7121 -1.1112 15381TIP3 H2 2718 11.477 7.841 3.001 -1.2263 1.1183 -0.8436 15382TIP3 OH2 2719 10.184 1.245 13.420 0.1720 -0.4535 0.7420 15382TIP3 H1 2720 10.108 1.191 13.397 0.0656 0.7620 -2.2635 15382TIP3 H2 2721 10.166 1.329 13.378 1.0813 1.4776 3.8681 15383TIP3 OH2 2722 3.992 4.314 0.442 -0.0896 0.3363 -0.3001 15383TIP3 H1 2723 4.022 4.245 0.384 -2.0194 -2.5426 1.8049 15383TIP3 H2 2724 3.896 4.313 0.433 -0.6856 -1.5014 3.8979 15384TIP3 OH2 2725 5.056 8.682 9.319 -0.2265 -0.0303 0.0496 15384TIP3 H1 2726 5.051 8.770 9.356 0.8568 0.9887 -2.0233 15384TIP3 H2 2727 5.018 8.626 9.386 -0.1290 1.8860 1.8335 15385TIP3 OH2 2728 3.832 10.694 13.189 -0.6148 -0.4062 0.1502 15385TIP3 H1 2729 3.870 10.609 13.206 -1.7594 -0.7442 1.2247 15385TIP3 H2 2730 3.772 10.708 13.262 -1.0911 0.9345 -0.4606 15386TIP3 OH2 2731 2.323 1.091 1.081 0.1694 0.2431 -0.2410 15386TIP3 H1 2732 2.257 1.146 1.123 -0.8287 0.0309 -1.4607 15386TIP3 H2 2733 2.330 1.015 1.138 2.2503 1.9500 1.9668 15387TIP3 OH2 2734 2.798 3.892 2.468 -0.6900 0.0752 -0.5726 15387TIP3 H1 2735 2.810 3.798 2.464 -0.4920 0.1096 -0.8001 15387TIP3 H2 2736 2.751 3.907 2.550 1.4390 -0.0146 0.7513 15388TIP3 OH2 2737 6.162 8.755 10.057 -0.3860 -0.1497 -0.6463 15388TIP3 H1 2738 6.123 8.731 9.973 0.1217 1.6125 -1.4241 15388TIP3 H2 2739 6.159 8.850 10.059 -2.4495 -0.1373 2.3579 15389TIP3 OH2 2740 7.372 7.964 13.348 -0.0219 0.0220 0.0590 15389TIP3 H1 2741 7.329 7.923 13.273 0.1492 -0.4917 0.2333 15389TIP3 H2 2742 7.340 8.054 13.348 -0.5340 -0.1518 -0.2446 15390TIP3 OH2 2743 4.230 11.264 3.801 -0.6323 0.2975 0.4607 15390TIP3 H1 2744 4.279 11.183 3.816 -0.3349 0.5880 1.1015 15390TIP3 H2 2745 4.261 11.324 3.869 -0.8341 0.9578 -0.0138 15391TIP3 OH2 2746 2.934 5.055 1.938 -0.0895 -0.2288 -0.4274 15391TIP3 H1 2747 2.842 5.075 1.919 0.0162 0.6340 -0.0481 15391TIP3 H2 2748 2.971 5.138 1.967 0.9139 -0.4866 -0.9452 15392TIP3 OH2 2749 10.046 11.478 9.674 -0.6174 -0.2537 -0.4562 15392TIP3 H1 2750 9.986 11.526 9.617 -1.7084 -1.8866 -0.7586 15392TIP3 H2 2751 10.056 11.393 9.631 0.8352 -0.4981 0.3210 15393TIP3 OH2 2752 6.889 7.953 10.096 0.0597 -0.1477 -0.0702 15393TIP3 H1 2753 6.950 7.972 10.025 0.1035 -1.9730 -0.5717 15393TIP3 H2 2754 6.809 7.923 10.052 -0.1044 -0.7782 0.6357 15394TIP3 OH2 2755 1.145 8.139 9.650 -0.3826 -0.2418 -0.1143 15394TIP3 H1 2756 1.227 8.104 9.615 -0.1848 0.9086 -0.8629 15394TIP3 H2 2757 1.077 8.098 9.597 -0.2205 -0.3669 -0.2285 15395TIP3 OH2 2758 8.742 10.563 10.437 -0.9540 -0.1954 0.7923 15395TIP3 H1 2759 8.802 10.497 10.401 -0.5400 0.9710 -0.8134 15395TIP3 H2 2760 8.657 10.540 10.400 -0.4242 1.3513 -1.6490 15396TIP3 OH2 2761 8.379 9.659 9.964 -0.9289 -1.1237 0.1694 15396TIP3 H1 2762 8.464 9.628 9.995 0.7021 2.2026 -0.5116 15396TIP3 H2 2763 8.381 9.643 9.869 0.0181 0.9788 -0.2234 15397TIP3 OH2 2764 8.128 6.813 1.670 0.3828 -0.4064 -0.5042 15397TIP3 H1 2765 8.172 6.875 1.613 0.4981 -0.2552 -0.2536 15397TIP3 H2 2766 8.039 6.847 1.680 0.2397 -0.6593 -0.9318 15398TIP3 OH2 2767 4.258 6.738 11.113 -0.0860 -0.2087 0.6922 15398TIP3 H1 2768 4.338 6.771 11.073 -0.8409 2.1810 0.9457 15398TIP3 H2 2769 4.286 6.662 11.163 1.9092 0.1791 0.2746 15399TIP3 OH2 2770 0.810 2.353 8.689 0.5844 -0.0964 -0.4978 15399TIP3 H1 2771 0.894 2.391 8.715 1.3402 -1.2946 -1.0573 15399TIP3 H2 2772 0.816 2.262 8.718 -1.3649 0.2667 1.2792 15400TIP3 OH2 2773 5.780 2.013 0.529 0.3210 0.2405 -1.2300 15400TIP3 H1 2774 5.833 1.955 0.475 2.2020 0.1687 0.5512 15400TIP3 H2 2775 5.781 1.973 0.616 0.0595 1.9336 -0.3907 15401TIP3 OH2 2776 11.552 7.057 9.614 0.1313 -0.2463 -0.4194 15401TIP3 H1 2777 11.604 6.980 9.590 1.2284 0.6022 -0.8750 15401TIP3 H2 2778 11.611 7.109 9.669 0.0814 1.1347 -1.6069 15402TIP3 OH2 2779 4.294 6.982 8.926 -0.7400 0.1192 0.3335 15402TIP3 H1 2780 4.265 7.068 8.895 0.7053 -0.1213 -1.9614 15402TIP3 H2 2781 4.252 6.920 8.866 0.0347 -0.6011 0.5222 15403TIP3 OH2 2782 6.168 9.754 0.222 0.2488 -0.0336 0.5305 15403TIP3 H1 2783 6.211 9.802 0.151 1.0798 -0.7530 0.5286 15403TIP3 H2 2784 6.123 9.682 0.178 1.3912 -0.9264 0.7758 15404TIP3 OH2 2785 8.491 0.187 10.830 -0.2513 -0.3479 0.2061 15404TIP3 H1 2786 8.405 0.152 10.852 -0.2789 -0.5492 -0.2044 15404TIP3 H2 2787 8.524 0.129 10.762 0.3984 -0.5218 0.6639 15405TIP3 OH2 2788 10.989 10.760 1.408 0.0235 -0.0835 0.5860 15405TIP3 H1 2789 10.961 10.720 1.491 -1.6618 0.1592 0.1692 15405TIP3 H2 2790 10.923 10.733 1.345 1.8022 -1.1059 -0.9759 15406TIP3 OH2 2791 5.280 1.131 10.355 -0.1101 0.5977 -0.2256 15406TIP3 H1 2792 5.367 1.166 10.338 -0.1631 1.0093 0.3592 15406TIP3 H2 2793 5.289 1.081 10.436 -0.0077 -0.8521 -1.0929 15407TIP3 OH2 2794 4.907 3.875 1.676 0.1537 0.6655 0.1152 15407TIP3 H1 2795 4.958 3.796 1.656 -1.4988 -0.5940 0.7119 15407TIP3 H2 2796 4.965 3.927 1.731 1.6596 0.3786 -1.1018 15408TIP3 OH2 2797 7.169 6.468 1.094 1.2827 -0.5248 -0.4981 15408TIP3 H1 2798 7.119 6.422 1.027 1.0556 1.1196 -1.5253 15408TIP3 H2 2799 7.261 6.454 1.069 1.2374 -1.0153 -0.3885 15409TIP3 OH2 2800 6.463 5.589 1.595 0.1595 -0.1183 -0.0015 15409TIP3 H1 2801 6.486 5.522 1.531 -2.0539 -2.4901 1.4918 15409TIP3 H2 2802 6.470 5.672 1.547 2.8153 -1.3646 -1.9898 15410TIP3 OH2 2803 2.556 9.041 9.290 -0.7322 0.0521 0.5030 15410TIP3 H1 2804 2.574 8.997 9.207 -0.7202 -0.0294 0.5492 15410TIP3 H2 2805 2.523 9.127 9.265 3.7502 2.0266 0.3110 15411TIP3 OH2 2806 10.234 0.937 1.387 0.0824 0.2347 0.0207 15411TIP3 H1 2807 10.234 0.975 1.300 -0.5946 0.1110 -0.0345 15411TIP3 H2 2808 10.177 0.994 1.439 -1.4768 -1.0287 -0.2180 15412TIP3 OH2 2809 5.179 8.223 11.044 -0.1034 0.4457 -0.1167 15412TIP3 H1 2810 5.235 8.147 11.062 -0.5570 0.5353 1.9669 15412TIP3 H2 2811 5.097 8.185 11.012 -0.3591 0.0305 0.9962 15413TIP3 OH2 2812 1.139 4.224 12.817 -0.5988 -0.5694 0.0121 15413TIP3 H1 2813 1.175 4.208 12.730 -0.0206 -0.8320 0.2958 15413TIP3 H2 2814 1.150 4.140 12.863 -0.9369 -0.4455 0.3294 15414TIP3 OH2 2815 4.105 11.146 11.974 -0.7787 -0.1294 0.0219 15414TIP3 H1 2816 4.061 11.227 11.951 0.3019 0.2769 -0.6871 15414TIP3 H2 2817 4.109 11.097 11.891 -0.7094 -0.5566 0.2749 15415TIP3 OH2 2818 6.125 7.988 4.568 0.1273 -0.3699 -0.2272 15415TIP3 H1 2819 6.179 7.914 4.595 -0.3704 -1.3739 -1.8498 15415TIP3 H2 2820 6.134 7.991 4.473 1.0030 2.3757 -0.1521 15416TIP3 OH2 2821 9.799 1.887 0.288 -0.0960 -0.3786 -0.3169 15416TIP3 H1 2822 9.848 1.811 0.318 -0.7684 -1.0864 -0.9771 15416TIP3 H2 2823 9.746 1.913 0.364 1.0834 0.2443 0.3202 15417TIP3 OH2 2824 9.709 7.404 12.749 -0.5664 -0.1827 -0.4161 15417TIP3 H1 2825 9.649 7.475 12.729 -0.1352 0.1604 -0.4908 15417TIP3 H2 2826 9.777 7.410 12.682 -1.7758 -2.1546 -1.9404 15418TIP3 OH2 2827 5.478 10.098 9.822 -0.6320 0.3089 -0.0881 15418TIP3 H1 2828 5.517 10.107 9.735 -0.5392 -0.3735 -0.1231 15418TIP3 H2 2829 5.385 10.081 9.805 -0.4542 -0.7017 -0.0853 15419TIP3 OH2 2830 2.106 11.293 9.465 0.4131 0.1092 0.3042 15419TIP3 H1 2831 2.161 11.350 9.519 -1.1099 0.8582 1.1182 15419TIP3 H2 2832 2.020 11.295 9.507 -0.4275 -0.5217 -1.2881 15420TIP3 OH2 2833 5.327 11.513 12.833 -0.1684 0.7333 -0.2025 15420TIP3 H1 2834 5.302 11.449 12.899 -0.2839 1.5436 0.5551 15420TIP3 H2 2835 5.422 11.502 12.824 -0.2569 0.1254 -0.4415 15421TIP3 OH2 2836 0.568 0.657 11.463 -0.4035 -0.0368 0.6008 15421TIP3 H1 2837 0.623 0.735 11.453 -2.2146 1.1380 -0.8499 15421TIP3 H2 2838 0.600 0.597 11.394 0.0908 -0.0280 0.8168 15422TIP3 OH2 2839 10.418 6.960 2.000 -0.0904 -0.2209 -0.3572 15422TIP3 H1 2840 10.472 7.040 2.000 -1.2341 0.5889 -1.2700 15422TIP3 H2 2841 10.347 6.980 2.061 -0.5713 -0.4061 -0.8579 15423TIP3 OH2 2842 5.630 7.251 9.665 -0.2095 -0.8542 -0.2086 15423TIP3 H1 2843 5.637 7.225 9.573 0.0835 -0.8770 -0.1837 15423TIP3 H2 2844 5.541 7.285 9.675 -0.3515 -1.1691 -0.4181 15424TIP3 OH2 2845 2.715 9.548 3.186 -0.0024 0.2331 0.0335 15424TIP3 H1 2846 2.720 9.508 3.273 0.4057 -0.6150 -0.3687 15424TIP3 H2 2847 2.623 9.574 3.178 -0.3314 -0.7813 0.2558 15425TIP3 OH2 2848 0.558 7.179 4.618 -0.5717 -0.2962 -0.3463 15425TIP3 H1 2849 0.490 7.131 4.666 -0.4804 0.4904 0.5938 15425TIP3 H2 2850 0.640 7.140 4.647 -0.5317 -0.0525 -0.1374 15426TIP3 OH2 2851 5.452 10.042 11.243 0.0704 0.6243 0.1300 15426TIP3 H1 2852 5.507 9.996 11.180 -0.3369 0.4324 -0.0931 15426TIP3 H2 2853 5.397 10.098 11.189 1.4363 2.3683 0.4650 15427TIP3 OH2 2854 8.254 2.970 2.841 -0.2148 0.9747 -0.1661 15427TIP3 H1 2855 8.267 3.038 2.908 0.5560 -0.0607 0.7609 15427TIP3 H2 2856 8.309 2.999 2.768 -0.2928 1.6167 0.0238 15428TIP3 OH2 2857 8.062 7.324 13.339 0.5657 0.3880 -0.4488 15428TIP3 H1 2858 8.037 7.236 13.367 2.4879 -0.8970 -2.4308 15428TIP3 H2 2859 8.025 7.332 13.251 0.7401 1.4305 -0.4364 15429TIP3 OH2 2860 4.282 11.469 9.127 0.5597 -0.0127 0.5506 15429TIP3 H1 2861 4.333 11.407 9.179 -0.5694 -1.6192 -0.1534 15429TIP3 H2 2862 4.195 11.428 9.121 0.8551 -0.4471 -3.3392 15430TIP3 OH2 2863 1.328 1.213 3.390 0.5459 0.4529 0.1992 15430TIP3 H1 2864 1.402 1.152 3.395 0.5995 0.1096 -2.8001 15430TIP3 H2 2865 1.368 1.300 3.404 1.1501 0.1289 0.5632 15431TIP3 OH2 2866 10.643 10.932 8.725 -0.5470 -0.1141 0.0925 15431TIP3 H1 2867 10.625 10.938 8.631 -0.4929 0.2925 0.1023 15431TIP3 H2 2868 10.733 10.963 8.734 0.1175 -1.9351 0.0680 15432TIP3 OH2 2869 5.986 1.706 2.050 -0.2472 0.4093 -0.0784 15432TIP3 H1 2870 6.017 1.752 1.972 -1.8404 -1.4275 -1.9389 15432TIP3 H2 2871 5.905 1.751 2.074 -1.4144 -0.8266 -1.4565 15433TIP3 OH2 2872 5.261 11.113 1.095 -0.0465 0.3700 -0.3888 15433TIP3 H1 2873 5.241 11.022 1.120 1.0338 0.9811 3.2512 15433TIP3 H2 2874 5.183 11.162 1.120 0.0913 0.7268 -0.6463 15434TIP3 OH2 2875 8.133 4.497 0.694 0.0103 0.4330 -0.0112 15434TIP3 H1 2876 8.047 4.526 0.663 1.0577 0.5896 -3.0847 15434TIP3 H2 2877 8.150 4.550 0.772 -1.6023 2.2313 -0.8108 15435TIP3 OH2 2878 5.857 11.190 8.456 -0.3493 0.1305 -0.6032 15435TIP3 H1 2879 5.802 11.222 8.385 0.0812 1.8933 -0.1909 15435TIP3 H2 2880 5.882 11.269 8.504 0.2598 -0.9092 0.8620 15436TIP3 OH2 2881 11.532 6.698 10.500 -0.3632 -0.1633 0.7146 15436TIP3 H1 2882 11.563 6.778 10.458 -1.5850 -0.1720 -0.2739 15436TIP3 H2 2883 11.479 6.729 10.573 0.3194 -0.1115 1.1953 15437TIP3 OH2 2884 3.042 2.320 10.565 0.2444 0.3228 0.3733 15437TIP3 H1 2885 3.129 2.286 10.586 1.3354 0.9426 -2.6229 15437TIP3 H2 2886 2.997 2.247 10.524 0.7012 0.9375 -1.3069 15438TIP3 OH2 2887 7.510 11.445 9.609 -0.1790 0.0073 -0.5149 15438TIP3 H1 2888 7.434 11.389 9.595 -1.0067 0.7162 0.8983 15438TIP3 H2 2889 7.522 11.491 9.526 -0.9314 -0.5318 -0.9392 15439TIP3 OH2 2890 4.246 0.520 9.209 -0.2724 0.7578 0.4511 15439TIP3 H1 2891 4.246 0.615 9.222 -2.1401 1.0500 -1.2608 15439TIP3 H2 2892 4.226 0.508 9.116 -2.0863 -1.3135 1.0216 15440TIP3 OH2 2893 7.215 5.228 12.913 -0.3259 0.4684 0.0328 15440TIP3 H1 2894 7.163 5.200 12.837 1.5057 -2.5731 -0.2784 15440TIP3 H2 2895 7.285 5.281 12.875 -0.6508 0.8217 -0.0873 15441TIP3 OH2 2896 5.384 10.736 1.423 0.3019 0.2304 -0.3061 15441TIP3 H1 2897 5.462 10.723 1.370 -0.7954 2.1423 -2.5953 15441TIP3 H2 2898 5.354 10.825 1.400 -1.1584 0.5360 2.3616 15442TIP3 OH2 2899 7.102 6.999 0.526 -0.0813 -0.3710 0.0584 15442TIP3 H1 2900 7.120 7.092 0.538 1.1688 -0.7571 1.5142 15442TIP3 H2 2901 7.010 6.989 0.550 -0.3625 0.5517 -0.5903 15443TIP3 OH2 2902 1.677 4.974 1.430 -0.3675 0.4566 -0.0924 15443TIP3 H1 2903 1.623 5.015 1.498 -1.4689 -0.8293 -0.1512 15443TIP3 H2 2904 1.727 5.046 1.392 -1.6442 1.6054 0.3497 15444TIP3 OH2 2905 3.515 8.363 2.425 -0.0230 -0.4520 -0.4206 15444TIP3 H1 2906 3.543 8.331 2.511 0.3161 -0.4212 -0.5177 15444TIP3 H2 2907 3.423 8.386 2.437 -0.0970 -0.8696 -0.1845 15445TIP3 OH2 2908 11.432 9.324 9.470 0.6129 -0.0699 -0.1777 15445TIP3 H1 2909 11.457 9.284 9.387 1.0785 0.3580 -0.2458 15445TIP3 H2 2910 11.450 9.257 9.536 -0.3532 -0.6487 -0.4779 15446TIP3 OH2 2911 1.602 11.141 9.536 -0.0882 -0.5453 -0.3892 15446TIP3 H1 2912 1.697 11.143 9.538 -0.0248 1.3694 3.1364 15446TIP3 H2 2913 1.578 11.086 9.611 -1.7239 0.1708 -0.3452 15447TIP3 OH2 2914 1.967 3.688 11.702 0.2651 0.3875 -0.3586 15447TIP3 H1 2915 1.931 3.774 11.680 -0.6039 -0.3705 -2.1266 15447TIP3 H2 2916 2.056 3.688 11.665 -0.3940 -0.0737 -2.0862 15448TIP3 OH2 2917 5.871 6.221 1.901 -0.1201 -0.7292 -0.8395 15448TIP3 H1 2918 5.802 6.287 1.892 1.1522 0.7559 -0.1114 15448TIP3 H2 2919 5.850 6.156 1.834 -1.1064 0.6970 -2.0002 15449TIP3 OH2 2920 11.372 5.853 11.681 -0.1092 -0.5400 0.0120 15449TIP3 H1 2921 11.409 5.813 11.603 0.6117 0.7570 -0.3480 15449TIP3 H2 2922 11.356 5.944 11.656 1.2251 0.2183 1.6865 15450TIP3 OH2 2923 10.997 0.911 0.739 -0.3413 0.1797 -0.4741 15450TIP3 H1 2924 11.000 0.816 0.732 -1.1257 0.0367 0.8761 15450TIP3 H2 2925 10.961 0.940 0.655 1.1941 -0.5884 -1.4413 15451TIP3 OH2 2926 2.865 5.061 12.306 0.4063 -0.3544 0.0173 15451TIP3 H1 2927 2.950 5.051 12.263 0.3542 -0.6028 -0.0309 15451TIP3 H2 2928 2.822 4.977 12.293 -0.5323 0.3126 -1.4280 15452TIP3 OH2 2929 1.511 11.509 0.492 -0.0065 -0.1152 -0.4329 15452TIP3 H1 2930 1.588 11.495 0.437 1.0250 0.9187 0.6893 15452TIP3 H2 2931 1.544 11.508 0.581 -1.4238 -0.3454 0.1261 15453TIP3 OH2 2932 10.023 3.568 9.218 0.3262 -1.4264 0.1672 15453TIP3 H1 2933 9.936 3.597 9.244 0.9033 1.2311 -0.5652 15453TIP3 H2 2934 10.012 3.476 9.193 -2.6021 -0.7452 -1.4187 15454TIP3 OH2 2935 3.156 10.347 12.689 -0.3002 0.1706 0.1761 15454TIP3 H1 2936 3.210 10.371 12.764 -1.0126 1.8467 0.2109 15454TIP3 H2 2937 3.070 10.386 12.708 -1.4977 -2.1918 0.0137 15455TIP3 OH2 2938 2.151 10.082 12.978 0.4355 0.4319 -0.7263 15455TIP3 H1 2939 2.102 10.071 12.896 -0.0401 -0.9421 -0.2986 15455TIP3 H2 2940 2.215 10.011 12.977 -0.0440 -0.0468 0.3917 15456TIP3 OH2 2941 3.544 8.378 11.561 -0.1797 0.0927 -0.3364 15456TIP3 H1 2942 3.543 8.429 11.642 2.2530 -0.5464 0.1584 15456TIP3 H2 2943 3.508 8.293 11.586 -1.0944 0.4488 -0.3852 15457TIP3 OH2 2944 5.576 1.675 0.971 0.4794 -0.0626 -0.1418 15457TIP3 H1 2945 5.502 1.647 0.918 -0.0511 0.7433 0.1492 15457TIP3 H2 2946 5.614 1.594 1.004 -0.9962 -0.4643 0.6689 15458TIP3 OH2 2947 2.113 1.748 3.168 -0.4087 0.1699 0.2981 15458TIP3 H1 2948 2.051 1.767 3.097 0.1966 -1.2616 -0.6577 15458TIP3 H2 2949 2.058 1.721 3.241 -0.9621 -2.0630 -0.8484 15459TIP3 OH2 2950 3.822 6.045 10.875 -0.0293 0.2988 0.6045 15459TIP3 H1 2951 3.862 5.971 10.921 1.3928 1.1483 0.7803 15459TIP3 H2 2952 3.728 6.032 10.887 0.2408 -0.6955 1.8614 15460TIP3 OH2 2953 3.271 1.357 10.040 0.2501 -0.1733 -0.0522 15460TIP3 H1 2954 3.257 1.262 10.040 1.8389 -0.4335 1.0700 15460TIP3 H2 2955 3.313 1.376 10.123 2.2494 1.1655 -1.2885 15461TIP3 OH2 2956 3.281 10.861 0.745 0.4810 0.1835 -0.1482 15461TIP3 H1 2957 3.295 10.871 0.839 -1.3610 -0.5012 0.2364 15461TIP3 H2 2958 3.334 10.785 0.721 1.1776 0.5284 0.2725 15462TIP3 OH2 2959 10.729 9.943 3.258 -0.4134 -0.0238 -0.5640 15462TIP3 H1 2960 10.641 9.942 3.293 0.2088 -0.0671 1.0674 15462TIP3 H2 2961 10.719 9.914 3.167 -2.0829 0.2206 -0.4915 15463TIP3 OH2 2962 10.236 9.840 9.812 0.0683 0.4954 -0.2361 15463TIP3 H1 2963 10.159 9.797 9.775 0.4421 -1.8909 1.5255 15463TIP3 H2 2964 10.227 9.932 9.787 -1.8884 -0.2078 -2.4131 15464TIP3 OH2 2965 3.427 7.076 11.884 0.1156 0.0809 -0.5549 15464TIP3 H1 2966 3.488 7.131 11.835 0.3209 -1.5211 -2.2045 15464TIP3 H2 2967 3.443 6.987 11.852 -1.0505 -0.7969 1.1207 15465TIP3 OH2 2968 9.711 3.361 9.223 0.7447 -0.1305 -0.2277 15465TIP3 H1 2969 9.617 3.362 9.202 0.7077 -0.3213 -0.0809 15465TIP3 H2 2970 9.741 3.276 9.190 1.1275 0.4393 -1.3699 15466TIP3 OH2 2971 4.686 10.945 8.389 0.2382 0.0660 0.6012 15466TIP3 H1 2972 4.780 10.952 8.406 1.0725 -1.4116 -2.6726 15466TIP3 H2 2973 4.676 10.860 8.347 -2.3843 0.7639 -0.3442 15467TIP3 OH2 2974 11.028 1.145 9.949 0.0825 0.1585 1.0810 15467TIP3 H1 2975 10.937 1.152 9.976 -0.2417 1.6219 -0.2378 15467TIP3 H2 2976 11.027 1.160 9.855 1.5758 -0.9685 0.8507 15468TIP3 OH2 2977 5.874 3.689 13.234 -0.0735 0.1812 -0.1014 15468TIP3 H1 2978 5.920 3.612 13.266 -0.1788 -0.2267 -0.9265 15468TIP3 H2 2979 5.788 3.684 13.274 0.1303 0.2259 0.3580 15469TIP3 OH2 2980 7.791 8.424 12.332 -0.1335 -0.3465 -0.6866 15469TIP3 H1 2981 7.778 8.430 12.426 3.2549 -0.1598 -0.0953 15469TIP3 H2 2982 7.804 8.331 12.316 -3.2717 -0.7538 -1.5201 15470TIP3 OH2 2983 2.735 7.172 12.251 -0.3125 0.4182 -0.5194 15470TIP3 H1 2984 2.736 7.259 12.212 -2.1190 0.0128 -1.5823 15470TIP3 H2 2985 2.692 7.184 12.336 -0.9679 0.5098 -0.8571 15471TIP3 OH2 2986 9.691 10.494 12.967 -0.3256 -0.9054 0.3524 15471TIP3 H1 2987 9.685 10.517 12.875 1.3754 -0.9358 0.2037 15471TIP3 H2 2988 9.601 10.494 12.998 -0.8095 0.4082 -0.9825 15472TIP3 OH2 2989 1.183 0.166 10.333 0.1696 0.2926 -0.1084 15472TIP3 H1 2990 1.113 0.230 10.343 -0.0511 0.0358 -0.0225 15472TIP3 H2 2991 1.253 0.214 10.288 -0.0850 0.5271 -0.2536 15473TIP3 OH2 2992 2.334 8.545 2.125 -0.0211 -0.2132 0.2135 15473TIP3 H1 2993 2.374 8.571 2.208 0.2945 -0.6454 0.2053 15473TIP3 H2 2994 2.250 8.507 2.149 0.0687 -0.3351 0.3336 15474TIP3 OH2 2995 1.366 2.810 12.172 0.6378 0.4810 -0.1320 15474TIP3 H1 2996 1.321 2.849 12.247 -1.1183 -1.4616 -0.0633 15474TIP3 H2 2997 1.303 2.817 12.100 0.5825 -1.3325 -0.3214 15475TIP3 OH2 2998 4.025 1.738 9.286 -0.1803 -0.1689 0.1376 15475TIP3 H1 2999 4.092 1.675 9.261 1.4874 2.6354 -3.4028 15475TIP3 H2 3000 3.995 1.775 9.204 -1.5304 3.1311 1.9140 15476TIP3 OH2 3001 4.362 11.329 12.028 0.6915 -0.3839 0.1167 15476TIP3 H1 3002 4.288 11.281 12.065 2.0164 -1.2891 1.7297 15476TIP3 H2 3003 4.325 11.413 12.000 -1.1009 -1.1644 0.0138 15477TIP3 OH2 3004 4.567 9.152 9.007 -0.3333 -0.1105 0.1164 15477TIP3 H1 3005 4.555 9.058 8.993 0.5327 -0.3415 0.8243 15477TIP3 H2 3006 4.658 9.168 8.982 -0.1148 0.3011 1.1156 15478TIP3 OH2 3007 1.694 8.433 1.731 0.0159 -0.0248 0.6500 15478TIP3 H1 3008 1.778 8.476 1.715 -0.8482 1.4018 -0.3173 15478TIP3 H2 3009 1.691 8.361 1.668 1.1689 -1.1417 1.7938 15479TIP3 OH2 3010 8.167 8.565 9.423 -0.5476 -0.5383 0.4873 15479TIP3 H1 3011 8.255 8.532 9.405 -0.1229 0.1813 1.1983 15479TIP3 H2 3012 8.114 8.532 9.350 0.1307 -1.6477 0.4727 15480TIP3 OH2 3013 1.213 3.817 2.286 0.4996 0.8028 -0.0905 15480TIP3 H1 3014 1.286 3.844 2.340 0.7114 0.9245 -0.4317 15480TIP3 H2 3015 1.251 3.755 2.223 0.6277 2.0062 -1.2369 15481TIP3 OH2 3016 2.086 8.321 13.389 -0.2150 0.8132 -0.3190 15481TIP3 H1 3017 2.129 8.280 13.314 0.5555 -2.0929 1.5623 15481TIP3 H2 3018 2.021 8.258 13.418 2.3695 -0.3421 3.9472 15482TIP3 OH2 3019 6.289 3.939 13.160 -0.5337 0.3600 -0.0371 15482TIP3 H1 3020 6.262 3.905 13.245 0.1099 0.0786 0.0574 15482TIP3 H2 3021 6.262 3.872 13.097 1.4640 -0.7726 0.2229 15483TIP3 OH2 3022 4.839 10.853 13.362 -0.4782 0.2861 -0.2261 15483TIP3 H1 3023 4.762 10.870 13.309 0.5749 1.4996 -1.4607 15483TIP3 H2 3024 4.815 10.880 13.450 -1.3738 0.9093 -0.6509 15484TIP3 OH2 3025 8.935 0.792 9.247 0.0771 -0.0449 -0.0569 15484TIP3 H1 3026 8.984 0.748 9.178 2.4388 0.8935 0.9001 15484TIP3 H2 3027 8.925 0.882 9.215 2.6962 0.8834 1.3561 15485TIP3 OH2 3028 9.669 2.257 1.602 0.1260 -0.3228 -0.0289 15485TIP3 H1 3029 9.735 2.325 1.611 -1.1269 0.9655 -0.2985 15485TIP3 H2 3030 9.665 2.216 1.689 -0.3253 1.1272 0.6649 15486TIP3 OH2 3031 1.017 10.975 2.692 -0.2622 0.1541 -0.3821 15486TIP3 H1 3032 1.043 11.023 2.614 0.3307 1.2194 0.4382 15486TIP3 H2 3033 1.096 10.975 2.747 -1.4677 2.0280 1.4693 15487TIP3 OH2 3034 2.078 10.743 12.908 -0.6115 0.3468 -0.5096 15487TIP3 H1 3035 2.015 10.803 12.869 1.3091 1.6268 -1.8025 15487TIP3 H2 3036 2.108 10.787 12.987 -0.1904 0.4671 -0.7350 15488TIP3 OH2 3037 8.622 1.453 10.680 0.2709 0.0276 -0.0429 15488TIP3 H1 3038 8.673 1.498 10.748 1.5084 -0.1586 -0.8268 15488TIP3 H2 3039 8.603 1.367 10.718 1.2750 -0.2132 -0.0699 15489TIP3 OH2 3040 11.214 10.952 11.308 -0.0335 -0.0558 0.4489 15489TIP3 H1 3041 11.165 10.994 11.237 -0.8307 -0.3044 0.8386 15489TIP3 H2 3042 11.211 10.858 11.286 0.2884 -0.0677 0.4618 15490TIP3 OH2 3043 1.511 7.826 10.284 0.2082 0.0948 -0.0727 15490TIP3 H1 3044 1.445 7.848 10.219 0.5134 0.6331 -0.2107 15490TIP3 H2 3045 1.536 7.736 10.264 -1.9708 -0.9034 1.2836 15491TIP3 OH2 3046 4.239 8.005 8.700 0.3236 0.2281 0.5499 15491TIP3 H1 3047 4.232 8.080 8.759 1.0242 -0.4839 1.5713 15491TIP3 H2 3048 4.269 7.934 8.756 -0.5385 -0.8819 -0.3520 15492TIP3 OH2 3049 1.461 9.480 13.130 -0.5394 0.1649 -0.0921 15492TIP3 H1 3050 1.420 9.401 13.165 -0.7393 0.6190 0.7209 15492TIP3 H2 3051 1.555 9.466 13.144 -0.2796 -1.1366 -2.4903 15493TIP3 OH2 3052 11.406 2.715 10.763 0.0805 0.4720 -0.3637 15493TIP3 H1 3053 11.346 2.683 10.830 0.0777 -0.7772 -0.9377 15493TIP3 H2 3054 11.364 2.794 10.729 -1.0202 -0.1238 -0.4288 15494TIP3 OH2 3055 3.471 -0.015 2.143 0.2811 -0.2430 0.5429 15494TIP3 H1 3056 3.562 0.007 2.163 0.0988 1.1538 -0.0530 15494TIP3 H2 3057 3.419 0.034 2.206 -0.0957 -0.1606 0.1791 15495TIP3 OH2 3058 2.763 4.375 1.643 -0.2543 0.0099 0.1252 15495TIP3 H1 3059 2.776 4.434 1.717 -0.3758 0.3913 -0.1521 15495TIP3 H2 3060 2.720 4.429 1.577 2.4088 0.5549 -1.3371 15496TIP3 OH2 3061 3.634 10.454 1.734 -0.2497 0.0281 -0.0151 15496TIP3 H1 3062 3.655 10.382 1.674 0.7715 -0.1636 0.5461 15496TIP3 H2 3063 3.719 10.490 1.759 -0.6449 0.0657 1.3566 15497TIP3 OH2 3064 0.046 0.386 1.221 -0.7063 -0.6800 -0.2046 15497TIP3 H1 3065 0.140 0.398 1.205 -0.5620 0.1659 1.1583 15497TIP3 H2 3066 0.016 0.331 1.148 0.6522 -0.1768 -1.1775 15498TIP3 OH2 3067 6.187 9.843 12.327 -0.5160 0.1094 0.3316 15498TIP3 H1 3068 6.219 9.754 12.339 -0.2225 0.4023 1.8251 15498TIP3 H2 3069 6.104 9.846 12.374 -0.5035 0.6419 0.3304 15499TIP3 OH2 3070 0.833 8.408 11.199 -0.0750 0.4624 -0.9817 15499TIP3 H1 3071 0.806 8.448 11.281 0.1809 -0.1610 -0.5840 15499TIP3 H2 3072 0.891 8.472 11.158 -0.6219 0.9955 -0.9301 15500TIP3 OH2 3073 1.127 6.495 9.352 0.7635 -0.2039 0.3188 15500TIP3 H1 3074 1.185 6.482 9.278 -0.2475 -0.2484 -0.4839 15500TIP3 H2 3075 1.158 6.575 9.394 1.8944 -0.6669 0.3896 15501TIP3 OH2 3076 4.506 2.911 12.271 -0.5023 0.6609 0.8343 15501TIP3 H1 3077 4.443 2.895 12.342 -0.2092 -0.8973 0.7663 15501TIP3 H2 3078 4.589 2.878 12.305 -0.4037 -0.3235 -0.3211 15502TIP3 OH2 3079 6.791 1.846 1.880 0.6872 0.7208 0.5311 15502TIP3 H1 3080 6.758 1.811 1.962 0.9064 1.8349 1.1132 15502TIP3 H2 3081 6.745 1.929 1.868 -0.8069 -0.3059 -1.4937 15503TIP3 OH2 3082 4.601 5.302 1.814 0.2236 -0.0672 0.1483 15503TIP3 H1 3083 4.523 5.265 1.855 0.7020 -1.6124 -0.2826 15503TIP3 H2 3084 4.638 5.230 1.764 2.7997 0.1353 1.6011 15504TIP3 OH2 3085 6.450 10.451 11.525 -0.3589 -0.4683 0.2439 15504TIP3 H1 3086 6.533 10.489 11.497 -0.9898 1.1843 0.5249 15504TIP3 H2 3087 6.396 10.526 11.549 -1.3671 -1.5917 1.6598 15505TIP3 OH2 3088 7.811 0.997 3.624 0.1323 0.0237 -0.3541 15505TIP3 H1 3089 7.758 1.070 3.591 1.1053 0.6694 -0.5267 15505TIP3 H2 3090 7.750 0.945 3.676 -1.5692 -1.1748 -3.2662 15506TIP3 OH2 3091 7.759 1.413 8.230 0.1907 0.3358 -0.2106 15506TIP3 H1 3092 7.680 1.406 8.176 0.3908 -0.7503 -0.3765 15506TIP3 H2 3093 7.773 1.508 8.238 0.0068 0.5463 -1.8540 15507TIP3 OH2 3094 6.494 10.322 3.542 -0.0567 -0.2824 0.0735 15507TIP3 H1 3095 6.536 10.329 3.628 1.1233 -0.2860 -0.4970 15507TIP3 H2 3096 6.403 10.299 3.563 0.1832 -0.1855 1.3242 15508TIP3 OH2 3097 1.997 2.492 2.164 -0.5260 -0.2972 0.5732 15508TIP3 H1 3098 2.080 2.527 2.197 -0.1106 -0.5928 -0.1431 15508TIP3 H2 3099 1.958 2.448 2.240 0.7089 -1.5185 0.5322 15509TIP3 OH2 3100 2.642 4.169 0.328 -0.0494 -0.1395 0.9952 15509TIP3 H1 3101 2.586 4.191 0.403 0.3338 -1.7171 1.7778 15509TIP3 H2 3102 2.584 4.178 0.252 -0.2762 2.1076 1.3737 15510TIP3 OH2 3103 1.241 6.433 2.370 0.0676 0.0888 -0.2524 15510TIP3 H1 3104 1.170 6.495 2.352 0.4971 0.8737 0.6862 15510TIP3 H2 3105 1.320 6.487 2.372 0.3396 -0.3093 1.5418 15511TIP3 OH2 3106 11.312 2.669 11.418 0.2501 0.5554 -0.0903 15511TIP3 H1 3107 11.332 2.691 11.327 0.3960 0.1957 -0.1473 15511TIP3 H2 3108 11.289 2.752 11.459 -1.8991 0.4688 -0.9854 15512TIP3 OH2 3109 9.348 7.956 2.647 -0.5125 0.3080 -0.1928 15512TIP3 H1 3110 9.402 8.032 2.628 -0.7928 0.5963 0.1366 15512TIP3 H2 3111 9.340 7.910 2.564 -0.1657 0.5266 -0.3472 15513TIP3 OH2 3112 7.157 11.060 9.224 -0.2285 -0.0976 -0.8328 15513TIP3 H1 3113 7.193 11.044 9.311 -1.4191 -0.4217 -0.3846 15513TIP3 H2 3114 7.207 11.135 9.191 2.2203 -1.7089 -1.0650 15514TIP3 OH2 3115 5.671 9.159 11.458 -0.0089 -0.0390 -0.5532 15514TIP3 H1 3116 5.734 9.204 11.514 2.9674 -0.3921 -3.3129 15514TIP3 H2 3117 5.693 9.066 11.467 -1.0586 -0.2934 -0.5461 15515TIP3 OH2 3118 6.089 9.601 0.686 -0.4715 -0.5972 -0.2032 15515TIP3 H1 3119 6.087 9.507 0.669 -0.5614 -0.1593 -3.2696 15515TIP3 H2 3120 6.098 9.641 0.599 3.0867 2.1611 1.1617 15516TIP3 OH2 3121 8.201 7.206 12.237 -0.1959 0.8573 0.5559 15516TIP3 H1 3122 8.243 7.289 12.257 2.6892 0.1364 -1.8069 15516TIP3 H2 3123 8.211 7.196 12.143 0.8493 -2.7412 0.8775 15517TIP3 OH2 3124 5.636 0.937 12.318 -0.2551 0.5597 -0.0881 15517TIP3 H1 3125 5.562 0.967 12.266 -0.5661 -1.1011 -0.6549 15517TIP3 H2 3126 5.658 1.012 12.374 -2.5854 0.9598 0.3625 15518TIP3 OH2 3127 2.182 11.396 13.379 0.1391 0.0764 0.0504 15518TIP3 H1 3128 2.200 11.402 13.285 3.3640 -1.3591 0.4392 15518TIP3 H2 3129 2.145 11.308 13.390 -0.5549 0.3700 0.1171 15519TIP3 OH2 3130 7.813 6.215 1.684 0.2513 -0.1167 0.4741 15519TIP3 H1 3131 7.731 6.251 1.716 -0.4051 0.3098 -1.5450 15519TIP3 H2 3132 7.805 6.121 1.697 -1.1525 -0.2199 -0.8645 15520TIP3 OH2 3133 2.651 10.383 2.938 0.2209 -0.0706 -0.5008 15520TIP3 H1 3134 2.624 10.473 2.957 0.8272 0.0445 -0.1388 15520TIP3 H2 3135 2.738 10.393 2.898 0.4696 -0.5175 -0.0766 15521TIP3 OH2 3136 0.684 4.780 9.275 -0.3404 -0.0730 -0.1678 15521TIP3 H1 3137 0.770 4.820 9.264 -1.7034 2.4010 -4.2431 15521TIP3 H2 3138 0.689 4.699 9.224 -0.1447 -0.4673 0.4740 15522TIP3 OH2 3139 4.451 9.978 10.826 -0.2378 -0.1353 -0.2339 15522TIP3 H1 3140 4.402 9.914 10.879 0.5588 -0.6222 -0.0569 15522TIP3 H2 3141 4.540 9.941 10.822 0.7208 1.7920 1.3340 15523TIP3 OH2 3142 1.259 11.357 2.957 0.1114 -0.3270 -0.1697 15523TIP3 H1 3143 1.272 11.284 3.018 -1.9615 -0.5144 0.1314 15523TIP3 H2 3144 1.164 11.363 2.947 0.3508 -0.0404 -3.1124 15524TIP3 OH2 3145 4.849 10.071 12.134 -0.0557 -0.3397 0.0932 15524TIP3 H1 3146 4.862 10.123 12.214 0.7558 0.1272 -0.3235 15524TIP3 H2 3147 4.766 10.102 12.099 -1.2699 -1.7251 1.6062 15525TIP3 OH2 3148 5.764 6.948 9.150 -0.6583 -0.2785 0.5860 15525TIP3 H1 3149 5.836 6.940 9.212 0.6341 0.1097 -0.7931 15525TIP3 H2 3150 5.774 6.874 9.091 -2.6101 -1.3458 1.5142 15526TIP3 OH2 3151 8.076 5.982 3.402 -0.7314 -0.7820 0.3178 15526TIP3 H1 3152 8.047 6.044 3.335 -0.9963 -0.0595 1.0948 15526TIP3 H2 3153 8.043 5.897 3.372 -1.8547 -0.2929 0.1241 15527TIP3 OH2 3154 5.735 10.844 0.944 0.1422 -1.0867 0.1487 15527TIP3 H1 3155 5.779 10.762 0.921 0.0687 -1.2729 0.6656 15527TIP3 H2 3156 5.653 10.842 0.895 0.3011 -1.1568 -0.1149 15528TIP3 OH2 3157 2.298 3.463 9.466 0.1455 -0.3162 0.1375 15528TIP3 H1 3158 2.366 3.528 9.445 0.9425 -1.2346 -0.1937 15528TIP3 H2 3159 2.278 3.478 9.558 -0.3379 0.9856 -0.1582 15529TIP3 OH2 3160 3.335 5.967 3.973 -0.1214 0.6620 -0.3043 15529TIP3 H1 3161 3.415 5.984 4.023 0.1442 0.2436 -0.5779 15529TIP3 H2 3162 3.365 5.919 3.895 -0.9117 -2.0521 0.9490 15530TIP3 OH2 3163 11.576 11.377 0.078 -0.1496 0.1568 0.4241 15530TIP3 H1 3164 11.551 11.384 -0.014 -0.2780 -0.9087 0.3720 15530TIP3 H2 3165 11.505 11.420 0.126 -0.0647 0.7487 0.0399 15531TIP3 OH2 3166 7.543 7.717 2.550 -0.7966 0.1474 0.0987 15531TIP3 H1 3167 7.547 7.708 2.645 0.5470 -0.4125 0.0187 15531TIP3 H2 3168 7.502 7.636 2.520 -0.4326 -0.0666 0.1635 15532TIP3 OH2 3169 10.250 4.354 12.040 0.4363 -0.2087 -0.3811 15532TIP3 H1 3170 10.175 4.367 12.097 0.0446 -2.1611 -0.3653 15532TIP3 H2 3171 10.224 4.393 11.957 -0.6841 -0.9805 -0.4156 15533TIP3 OH2 3172 6.920 1.370 11.253 -0.2434 0.5655 0.1303 15533TIP3 H1 3173 6.959 1.298 11.302 1.1459 1.5421 0.5360 15533TIP3 H2 3174 6.838 1.389 11.299 -0.9350 -1.1014 -0.3332 15534TIP3 OH2 3175 6.462 1.633 0.845 0.1809 -0.1870 -0.5961 15534TIP3 H1 3176 6.452 1.597 0.934 0.2469 0.1790 -0.4383 15534TIP3 H2 3177 6.477 1.727 0.859 0.9043 -0.2398 -0.9605 15535TIP3 OH2 3178 10.945 5.936 1.853 -0.3177 -0.3890 0.5929 15535TIP3 H1 3179 10.971 5.848 1.877 1.4981 0.1171 0.5992 15535TIP3 H2 3180 10.958 5.987 1.933 2.2532 0.5801 -0.3431 15536TIP3 OH2 3181 7.117 3.785 1.321 0.0947 -0.3202 -0.2766 15536TIP3 H1 3182 7.159 3.839 1.388 -0.3805 -0.3523 0.0532 15536TIP3 H2 3183 7.050 3.841 1.283 -0.9033 -0.9009 0.5784 15537TIP3 OH2 3184 0.370 4.374 12.840 -0.0384 0.0686 -0.1860 15537TIP3 H1 3185 0.443 4.427 12.810 0.2434 -1.0682 -1.6259 15537TIP3 H2 3186 0.334 4.422 12.915 1.9186 0.8384 0.3110 15538TIP3 OH2 3187 0.539 6.135 11.311 0.0267 0.5886 0.2554 15538TIP3 H1 3188 0.490 6.083 11.248 -0.5993 0.2307 1.0199 15538TIP3 H2 3189 0.572 6.209 11.260 -0.0741 0.0711 -0.5871 15539TIP3 OH2 3190 7.378 10.527 8.465 0.6709 0.1278 -0.2463 15539TIP3 H1 3191 7.290 10.542 8.500 0.6541 -0.6595 0.0596 15539TIP3 H2 3192 7.405 10.442 8.501 0.9067 -0.4149 -1.6166 15540TIP3 OH2 3193 0.320 3.461 11.230 0.2922 -0.9242 0.0492 15540TIP3 H1 3194 0.364 3.462 11.314 -0.0676 0.8574 0.2512 15540TIP3 H2 3195 0.261 3.536 11.232 -0.5765 -1.5196 -1.3472 15541TIP3 OH2 3196 6.414 10.312 10.423 0.2960 0.4515 0.7884 15541TIP3 H1 3197 6.376 10.367 10.354 1.6684 -0.6535 -0.9355 15541TIP3 H2 3198 6.469 10.371 10.474 1.0315 0.8672 -0.4624 15542TIP3 OH2 3199 7.875 8.830 0.146 -0.5995 -0.7089 0.1104 15542TIP3 H1 3200 7.822 8.771 0.092 1.7694 -1.8423 -1.1017 15542TIP3 H2 3201 7.899 8.779 0.223 -3.1626 0.5994 1.9396 15543TIP3 OH2 3202 8.443 2.923 1.249 -0.0964 -0.1310 0.5536 15543TIP3 H1 3203 8.535 2.895 1.245 -0.0373 -0.1525 1.8693 15543TIP3 H2 3204 8.394 2.851 1.209 0.5764 0.6768 -1.9464 15544TIP3 OH2 3205 4.237 4.370 4.154 0.3318 0.3302 0.3613 15544TIP3 H1 3206 4.197 4.378 4.068 -0.9417 1.8819 1.0488 15544TIP3 H2 3207 4.254 4.460 4.182 2.8032 -0.2015 0.8337 15545TIP3 OH2 3208 2.474 2.838 10.104 -0.6109 0.2501 0.4897 15545TIP3 H1 3209 2.568 2.824 10.111 -0.7745 -0.7543 0.8510 15545TIP3 H2 3210 2.463 2.889 10.024 0.1794 -0.3549 -0.0191 15546TIP3 OH2 3211 4.891 6.788 9.758 0.5383 -0.1733 -0.3501 15546TIP3 H1 3212 4.949 6.754 9.826 -0.2848 -2.1703 -0.5715 15546TIP3 H2 3213 4.896 6.722 9.688 -1.7181 -0.2274 -0.5086 15547TIP3 OH2 3214 4.329 2.275 12.587 -0.2050 -0.0274 0.1360 15547TIP3 H1 3215 4.424 2.270 12.594 -0.2592 -0.0388 1.0366 15547TIP3 H2 3216 4.300 2.297 12.676 -0.8824 2.2815 -0.5855 15548TIP3 OH2 3217 9.412 0.017 12.310 0.0208 -0.4128 -0.3235 15548TIP3 H1 3218 9.386 0.046 12.223 -0.6098 -1.0085 -0.3438 15548TIP3 H2 3219 9.342 0.048 12.367 0.5807 0.2419 0.0288 15549TIP3 OH2 3220 4.240 2.149 12.356 -0.1061 -0.5101 -0.4686 15549TIP3 H1 3221 4.255 2.206 12.431 -2.4704 0.5101 -0.6785 15549TIP3 H2 3222 4.313 2.087 12.357 0.7696 0.4770 1.7042 15550TIP3 OH2 3223 3.243 4.576 2.643 -0.3067 -0.0542 -0.8016 15550TIP3 H1 3224 3.154 4.567 2.677 0.0304 2.3354 1.0294 15550TIP3 H2 3225 3.299 4.542 2.713 0.2620 -0.7699 -1.5910 15551TIP3 OH2 3226 3.373 3.473 10.050 0.2157 -0.3053 -0.1976 15551TIP3 H1 3227 3.350 3.566 10.049 0.8528 -0.1439 -0.2611 15551TIP3 H2 3228 3.304 3.431 10.101 -0.5583 0.0713 -0.9268 15552TIP3 OH2 3229 2.772 0.799 10.808 -0.0429 0.0736 0.1535 15552TIP3 H1 3230 2.834 0.871 10.808 0.3711 -0.2664 -0.7747 15552TIP3 H2 3231 2.697 0.832 10.858 0.3901 0.9193 0.2642 15553TIP3 OH2 3232 11.088 7.885 2.482 -0.1580 -0.4348 0.0207 15553TIP3 H1 3233 11.146 7.836 2.423 1.4378 0.2998 0.9168 15553TIP3 H2 3234 11.147 7.921 2.549 -2.0384 -2.3935 2.9533 15554TIP3 OH2 3235 6.073 0.758 0.589 -0.3921 0.1756 0.5391 15554TIP3 H1 3236 6.115 0.739 0.673 -0.4376 0.0116 0.5248 15554TIP3 H2 3237 6.145 0.771 0.528 -0.3652 -0.1996 0.4938 15555TIP3 OH2 3238 8.523 1.843 12.885 -0.0521 0.3845 -1.0098 15555TIP3 H1 3239 8.530 1.847 12.980 -1.5488 -2.4048 -0.6683 15555TIP3 H2 3240 8.613 1.832 12.854 0.2255 -2.6387 0.4889 15556TIP3 OH2 3241 3.789 9.454 8.743 0.1637 -0.2011 -0.0980 15556TIP3 H1 3242 3.877 9.419 8.729 0.7219 1.2922 -0.4963 15556TIP3 H2 3243 3.739 9.425 8.667 0.5003 -0.4565 -0.2255 15557TIP3 OH2 3244 4.935 11.250 11.920 -0.7613 0.0054 0.0041 15557TIP3 H1 3245 4.918 11.253 12.014 -3.7293 -1.4185 -0.3811 15557TIP3 H2 3246 4.988 11.172 11.908 -0.2287 0.2809 0.4687 15558TIP3 OH2 3247 5.018 8.045 10.686 -0.1654 0.1621 -0.9004 15558TIP3 H1 3248 4.971 7.969 10.720 -1.4268 0.8801 -0.9875 15558TIP3 H2 3249 5.106 8.012 10.667 -0.5842 -1.1827 -0.6108 15559TIP3 OH2 3250 7.453 0.700 3.706 0.2190 0.1950 0.2801 15559TIP3 H1 3251 7.369 0.715 3.662 0.3331 -0.5036 -0.1915 15559TIP3 H2 3252 7.430 0.649 3.784 0.2074 -0.0534 0.1164 15560TIP3 OH2 3253 11.462 5.829 3.051 0.0973 0.5796 -0.2726 15560TIP3 H1 3254 11.508 5.903 3.092 1.9343 -0.4338 -0.3925 15560TIP3 H2 3255 11.494 5.828 2.961 0.0150 -0.2778 -0.2998 15561TIP3 OH2 3256 3.341 11.505 9.807 -0.3149 0.6178 0.1005 15561TIP3 H1 3257 3.344 11.536 9.717 0.0212 -0.0878 -0.1371 15561TIP3 H2 3258 3.415 11.445 9.814 -0.6643 0.2510 0.6874 15562TIP3 OH2 3259 4.657 11.036 10.401 -0.2323 -0.1031 0.5393 15562TIP3 H1 3260 4.626 10.989 10.324 -1.3601 0.3962 0.6728 15562TIP3 H2 3261 4.585 11.095 10.425 0.7558 0.9820 0.9622 15563TIP3 OH2 3262 8.422 0.138 0.364 0.1909 0.0954 -0.1980 15563TIP3 H1 3263 8.505 0.152 0.318 0.3610 0.7463 0.2921 15563TIP3 H2 3264 8.382 0.225 0.369 -0.2824 -0.1303 0.0301 15564TIP3 OH2 3265 7.695 9.205 13.370 0.0071 -0.4293 -0.1359 15564TIP3 H1 3266 7.656 9.282 13.327 -0.8991 0.2383 1.7316 15564TIP3 H2 3267 7.622 9.143 13.378 0.1869 -0.5913 0.2789 15565TIP3 OH2 3268 6.210 0.539 11.643 0.5574 0.2797 0.0362 15565TIP3 H1 3269 6.258 0.472 11.692 -0.7401 -1.2323 -0.6475 15565TIP3 H2 3270 6.177 0.493 11.566 0.2279 1.9196 -0.8427 15566TIP3 OH2 3271 4.757 1.666 1.254 -0.3631 -0.1225 0.4569 15566TIP3 H1 3272 4.674 1.630 1.285 -0.3657 -1.6120 -1.1101 15566TIP3 H2 3273 4.732 1.739 1.198 -0.6835 -0.8476 -0.3774 15567TIP3 OH2 3274 1.959 9.419 1.794 -0.0057 0.5012 -0.0376 15567TIP3 H1 3275 1.901 9.366 1.739 0.4614 0.5768 -0.6094 15567TIP3 H2 3276 2.047 9.391 1.770 0.2031 -1.1274 2.3284 15568TIP3 OH2 3277 7.905 8.525 1.353 -0.1577 0.2638 0.3538 15568TIP3 H1 3278 7.891 8.600 1.296 -3.3554 -1.4882 -1.4479 15568TIP3 H2 3279 7.878 8.449 1.301 0.6365 -1.9141 2.8643 15569TIP3 OH2 3280 3.355 5.820 13.010 0.4612 -0.5858 -0.2436 15569TIP3 H1 3281 3.449 5.837 13.002 0.2065 0.0964 -2.3550 15569TIP3 H2 3282 3.317 5.904 13.037 0.0536 0.3995 -3.4703 15570TIP3 OH2 3283 2.448 1.284 0.214 -0.2255 -0.4051 -0.2580 15570TIP3 H1 3284 2.361 1.284 0.253 -0.3020 0.4422 -0.4114 15570TIP3 H2 3285 2.488 1.366 0.245 0.8579 -1.2142 0.5596 15571TIP3 OH2 3286 6.092 1.700 11.462 -0.1250 -0.6418 0.3822 15571TIP3 H1 3287 6.129 1.740 11.541 0.6132 1.3580 -0.8957 15571TIP3 H2 3288 6.168 1.680 11.407 -0.7051 0.3849 -0.8602 15572TIP3 OH2 3289 5.714 11.288 11.858 0.1661 0.1536 0.0087 15572TIP3 H1 3290 5.769 11.293 11.935 -1.4164 -0.4686 1.2247 15572TIP3 H2 3291 5.718 11.376 11.820 -0.4774 1.0342 1.8609 15573TIP3 OH2 3292 9.166 6.766 8.133 -0.4841 -0.5508 0.1192 15573TIP3 H1 3293 9.225 6.784 8.060 -1.4453 -0.0176 -0.5479 15573TIP3 H2 3294 9.145 6.673 8.124 -2.5697 0.0059 -1.8549 15574TIP3 OH2 3295 2.742 0.199 9.295 0.1108 -0.3250 -0.6655 15574TIP3 H1 3296 2.775 0.289 9.293 -0.6953 -0.0135 -0.2707 15574TIP3 H2 3297 2.713 0.182 9.206 -0.6458 0.1597 -0.5184 15575TIP3 OH2 3298 8.688 3.728 12.057 -0.0258 0.3844 0.3997 15575TIP3 H1 3299 8.608 3.778 12.072 0.0454 0.9499 -0.9568 15575TIP3 H2 3300 8.695 3.721 11.961 0.9892 -0.5592 0.5149 15576TIP3 OH2 3301 10.723 3.322 3.731 -0.3992 -0.1954 -0.1430 15576TIP3 H1 3302 10.769 3.253 3.777 -0.2870 0.8879 1.4368 15576TIP3 H2 3303 10.648 3.279 3.690 1.0661 -1.6916 -1.4061 15577TIP3 OH2 3304 9.327 9.916 9.572 -0.5057 -0.5484 -0.1929 15577TIP3 H1 3305 9.365 9.983 9.515 -0.2860 -0.2537 0.2973 15577TIP3 H2 3306 9.403 9.867 9.605 -0.5830 -0.2971 0.3675 15578TIP3 OH2 3307 2.634 3.642 9.710 -0.6037 0.2017 0.0488 15578TIP3 H1 3308 2.552 3.603 9.740 -0.6563 -0.8956 -1.4112 15578TIP3 H2 3309 2.617 3.663 9.618 0.3526 1.1577 0.0719 15579TIP3 OH2 3310 0.481 8.832 9.867 -0.5095 -0.3604 -0.7283 15579TIP3 H1 3311 0.538 8.909 9.866 -0.6698 -0.1590 1.0864 15579TIP3 H2 3312 0.458 8.817 9.775 0.0261 1.3747 -1.1832 15580TIP3 OH2 3313 3.055 2.052 11.299 -0.3277 0.1412 0.1848 15580TIP3 H1 3314 3.070 2.008 11.383 0.5779 -0.3674 -0.2307 15580TIP3 H2 3315 3.142 2.057 11.259 -0.7537 0.3579 -0.7321 15581TIP3 OH2 3316 9.231 5.540 10.056 0.1656 0.2585 -0.2868 15581TIP3 H1 3317 9.205 5.451 10.080 -0.5614 0.6218 0.3052 15581TIP3 H2 3318 9.324 5.532 10.032 0.0939 -0.6652 -0.2999 15582TIP3 OH2 3319 4.242 4.095 12.489 0.0494 0.2672 -0.4087 15582TIP3 H1 3320 4.270 4.152 12.417 0.7963 0.2935 -0.1065 15582TIP3 H2 3321 4.300 4.118 12.562 -1.7104 1.3542 0.7070 15583TIP3 OH2 3322 8.204 4.838 12.893 0.2737 -0.2569 0.1152 15583TIP3 H1 3323 8.236 4.844 12.983 0.5003 -0.3822 0.0450 15583TIP3 H2 3324 8.111 4.817 12.902 -0.2608 2.0462 0.3449 15584TIP3 OH2 3325 1.201 2.378 12.996 0.5199 0.1324 -0.2565 15584TIP3 H1 3326 1.179 2.286 13.012 0.3518 -0.0150 -1.2983 15584TIP3 H2 3327 1.251 2.404 13.073 -0.1082 -0.6014 0.4201 15585TIP3 OH2 3328 0.344 0.698 0.297 0.3576 -0.1199 -0.1127 15585TIP3 H1 3329 0.385 0.781 0.270 -0.0712 0.2383 0.3206 15585TIP3 H2 3330 0.417 0.637 0.306 0.6153 0.0175 -1.1029 15586TIP3 OH2 3331 3.469 4.314 11.168 0.4023 -0.0373 -0.4897 15586TIP3 H1 3332 3.550 4.337 11.214 -1.9053 0.1443 4.0842 15586TIP3 H2 3333 3.420 4.396 11.164 -1.1450 -0.8425 0.6552 15587TIP3 OH2 3334 9.080 11.001 0.281 0.1092 0.0652 0.1672 15587TIP3 H1 3335 9.119 11.068 0.224 0.3639 0.6788 1.0529 15587TIP3 H2 3336 9.142 10.928 0.277 0.1798 0.1420 -0.2587 15588TIP3 OH2 3337 3.139 1.987 3.057 0.1160 -0.3289 0.4718 15588TIP3 H1 3338 3.154 2.035 3.139 1.0608 -0.4419 0.3698 15588TIP3 H2 3339 3.101 2.052 2.998 -0.8803 -0.3268 1.0884 15589TIP3 OH2 3340 5.830 2.177 11.892 0.0145 -0.0345 -0.3155 15589TIP3 H1 3341 5.899 2.242 11.879 -0.1388 0.0688 -0.6484 15589TIP3 H2 3342 5.750 2.223 11.866 -0.1135 -0.3121 -0.4133 15590TIP3 OH2 3343 7.526 7.949 12.889 0.0085 0.0895 -0.3429 15590TIP3 H1 3344 7.554 8.028 12.935 -0.7060 0.7278 -0.9585 15590TIP3 H2 3345 7.471 7.982 12.817 -0.3875 -0.9750 -0.5479 15591TIP3 OH2 3346 6.537 11.183 11.519 -0.6162 0.5269 -0.0773 15591TIP3 H1 3347 6.604 11.180 11.452 -0.3675 2.4874 0.0149 15591TIP3 H2 3348 6.582 11.161 11.601 -0.7728 -1.1723 -0.4247 15592TIP3 OH2 3349 7.341 0.739 10.528 -0.0686 0.2956 0.3285 15592TIP3 H1 3350 7.366 0.720 10.438 -1.5938 1.1899 -0.3299 15592TIP3 H2 3351 7.423 0.752 10.574 0.7310 2.3912 -1.5195 15593TIP3 OH2 3352 6.053 2.825 11.225 0.0585 0.0104 0.2323 15593TIP3 H1 3353 6.015 2.884 11.289 1.4532 1.4033 -0.1741 15593TIP3 H2 3354 5.981 2.766 11.202 -1.6675 2.0497 0.0444 15594TIP3 OH2 3355 8.665 9.425 0.489 -0.2527 -0.1450 0.1431 15594TIP3 H1 3356 8.691 9.510 0.455 -0.2331 -0.5031 -0.7700 15594TIP3 H2 3357 8.579 9.409 0.451 -0.3894 -0.3880 0.5545 15595TIP3 OH2 3358 9.616 3.589 9.803 0.0017 -0.0533 0.5794 15595TIP3 H1 3359 9.526 3.601 9.834 0.1396 -0.0820 0.9916 15595TIP3 H2 3360 9.644 3.676 9.777 -0.5051 -0.2028 -0.5463 15596TIP3 OH2 3361 1.079 4.285 4.996 -0.0310 -0.2175 0.2091 15596TIP3 H1 3362 1.046 4.374 4.989 1.1925 0.2046 -0.7487 15596TIP3 H2 3363 1.124 4.282 5.080 -2.4879 -0.8481 1.6041 15597TIP3 OH2 3364 7.779 0.128 10.290 -0.1956 0.1240 -0.0406 15597TIP3 H1 3365 7.736 0.122 10.375 0.0013 1.4753 0.1786 15597TIP3 H2 3366 7.707 0.140 10.228 -0.2865 -0.0059 0.0383 15598TIP3 OH2 3367 9.787 3.455 13.068 -0.0501 -0.1410 0.2867 15598TIP3 H1 3368 9.882 3.455 13.058 -0.2783 -1.3268 -3.0836 15598TIP3 H2 3369 9.757 3.529 13.015 -1.0565 -0.8713 -0.2086 15599TIP3 OH2 3370 8.418 11.518 8.946 -0.5025 -0.0140 0.3158 15599TIP3 H1 3371 8.326 11.524 8.921 -0.1279 -1.1145 -1.5389 15599TIP3 H2 3372 8.436 11.601 8.990 -2.0041 0.8742 -0.6417 15600TIP3 OH2 3373 8.938 9.379 10.225 -0.6174 -0.4125 -0.3660 15600TIP3 H1 3374 8.997 9.446 10.258 0.7751 -0.7082 -2.1086 15600TIP3 H2 3375 8.870 9.428 10.179 -1.2849 -0.1072 0.9092 15601TIP3 OH2 3376 7.031 3.753 1.902 0.8608 -0.0685 -0.4878 15601TIP3 H1 3377 6.952 3.705 1.927 0.4520 0.6073 -0.4671 15601TIP3 H2 3378 7.034 3.747 1.807 2.0331 -2.0334 -0.3937 15602TIP3 OH2 3379 8.590 7.942 2.819 0.4290 -0.3582 0.6729 15602TIP3 H1 3380 8.622 8.032 2.827 1.8683 -0.7568 -0.1494 15602TIP3 H2 3381 8.502 7.944 2.857 0.6559 1.2576 1.1971 15603TIP3 OH2 3382 9.392 9.027 10.059 -0.2964 -0.3122 0.4309 15603TIP3 H1 3383 9.370 9.095 10.123 -0.0835 0.5350 -0.3703 15603TIP3 H2 3384 9.480 8.999 10.084 -0.2124 0.0189 0.5145 15604TIP3 OH2 3385 5.668 7.081 10.296 -0.2908 1.1010 0.0662 15604TIP3 H1 3386 5.575 7.059 10.291 0.0231 -0.1445 -0.7641 15604TIP3 H2 3387 5.707 7.039 10.220 1.0129 1.3348 0.5758 15605TIP3 OH2 3388 3.163 11.435 8.483 0.1987 -0.3039 0.4537 15605TIP3 H1 3389 3.176 11.441 8.577 -0.2635 -0.1551 0.5063 15605TIP3 H2 3390 3.179 11.343 8.463 -0.2684 -0.4563 0.7634 15606TIP3 OH2 3391 4.498 8.447 10.524 0.1857 0.1175 0.2530 15606TIP3 H1 3392 4.403 8.458 10.524 0.2396 1.5556 3.0439 15606TIP3 H2 3393 4.532 8.536 10.517 1.3728 -0.4008 -0.9918 15607TIP3 OH2 3394 4.923 5.443 2.699 -0.1451 0.5501 -0.1634 15607TIP3 H1 3395 4.871 5.382 2.751 -0.0358 0.6489 0.0665 15607TIP3 H2 3396 4.990 5.389 2.658 2.0074 0.8897 2.6010 15608TIP3 OH2 3397 0.171 2.296 11.734 -0.4593 0.3214 0.4173 15608TIP3 H1 3398 0.258 2.324 11.705 0.1485 -1.1853 0.6712 15608TIP3 H2 3399 0.133 2.252 11.658 -1.2247 1.3881 0.1540 15609TIP3 OH2 3400 7.872 3.852 10.285 0.5655 -0.2108 0.1258 15609TIP3 H1 3401 7.944 3.879 10.228 1.8775 -1.1077 1.2770 15609TIP3 H2 3402 7.832 3.934 10.313 2.7750 0.5163 1.4512 15610TIP3 OH2 3403 6.724 2.980 11.845 0.0491 1.1714 0.4553 15610TIP3 H1 3404 6.744 3.058 11.794 0.5610 0.9253 0.2726 15610TIP3 H2 3405 6.789 2.979 11.915 0.6117 0.4393 -0.0623 15611TIP3 OH2 3406 10.669 1.029 1.007 -0.5119 -0.2506 0.7550 15611TIP3 H1 3407 10.756 1.054 0.976 -0.3530 -1.3483 0.2677 15611TIP3 H2 3408 10.668 0.934 1.001 -1.2678 -0.3441 2.0662 15612TIP3 OH2 3409 9.444 5.407 11.063 0.4236 -0.3789 0.0553 15612TIP3 H1 3410 9.459 5.388 10.970 1.2908 1.5884 -0.2575 15612TIP3 H2 3411 9.530 5.430 11.097 -0.1713 0.6277 0.9117 15613TIP3 OH2 3412 4.086 10.854 13.155 0.2515 -0.6319 -0.7657 15613TIP3 H1 3413 4.056 10.909 13.083 0.2867 -0.5333 -0.7040 15613TIP3 H2 3414 4.011 10.797 13.174 0.2347 -0.6439 -0.8661 15614TIP3 OH2 3415 9.964 3.908 12.473 0.0899 0.1537 0.1447 15614TIP3 H1 3416 10.030 3.976 12.461 0.2878 0.6421 3.2499 15614TIP3 H2 3417 9.891 3.953 12.516 -0.6010 -1.2126 0.4545 15615TIP3 OH2 3418 0.719 5.037 9.492 -0.1597 -0.5944 0.1949 15615TIP3 H1 3419 0.628 5.009 9.501 -0.0134 -1.0041 0.4234 15615TIP3 H2 3420 0.770 4.957 9.503 0.2059 -0.4773 -0.5298 15616TIP3 OH2 3421 9.528 5.677 9.787 0.3175 0.7188 -0.1354 15616TIP3 H1 3422 9.433 5.664 9.785 0.5466 -1.1994 0.1996 15616TIP3 H2 3423 9.546 5.713 9.874 -0.0701 0.8868 -0.1230 15617TIP3 OH2 3424 0.743 11.384 10.005 -0.0058 0.2116 -0.1673 15617TIP3 H1 3425 0.783 11.300 10.026 0.0265 0.0465 -0.8733 15617TIP3 H2 3426 0.792 11.447 10.057 -0.0366 -0.2025 0.3750 15618TIP3 OH2 3427 8.738 10.187 8.432 -0.2951 0.1598 -0.0879 15618TIP3 H1 3428 8.733 10.205 8.526 1.2438 -0.3095 0.1218 15618TIP3 H2 3429 8.699 10.264 8.390 2.4893 2.2909 0.8699 15619TIP3 OH2 3430 1.259 1.870 1.418 -0.5183 0.2535 -0.2056 15619TIP3 H1 3431 1.234 1.864 1.510 1.0232 -1.5288 0.1488 15619TIP3 H2 3432 1.267 1.780 1.388 3.5749 0.5899 -0.7202 15620TIP3 OH2 3433 11.365 0.436 10.145 0.4850 -0.6651 0.1509 15620TIP3 H1 3434 11.303 0.448 10.073 1.2720 -0.8486 -0.5731 15620TIP3 H2 3435 11.391 0.525 10.169 1.6456 -0.6414 -1.0793 15621TIP3 OH2 3436 11.508 11.522 11.678 -0.9005 -0.0810 -0.1739 15621TIP3 H1 3437 11.429 11.566 11.711 -1.1497 -1.7982 1.7336 15621TIP3 H2 3438 11.578 11.552 11.735 -0.2423 0.9357 -1.4591 15622TIP3 OH2 3439 1.318 10.195 10.924 0.6902 0.0893 -0.1468 15622TIP3 H1 3440 1.249 10.128 10.930 -0.7128 0.9331 -3.9026 15622TIP3 H2 3441 1.395 10.148 10.893 0.5875 -0.2311 0.0824 15623TIP3 OH2 3442 5.795 1.497 4.082 -0.2314 -0.4031 -0.4313 15623TIP3 H1 3443 5.813 1.491 4.176 0.3816 -0.1001 -0.5261 15623TIP3 H2 3444 5.757 1.412 4.060 0.9329 -1.0154 -0.1764 15624TIP3 OH2 3445 6.874 10.569 2.257 -0.3496 0.2866 0.2440 15624TIP3 H1 3446 6.877 10.540 2.349 1.0778 2.0417 0.7889 15624TIP3 H2 3447 6.964 10.563 2.227 -0.7704 -0.0334 -1.0053 15625TIP3 OH2 3448 1.370 0.163 10.552 0.0505 -0.2107 0.9579 15625TIP3 H1 3449 1.464 0.164 10.533 -0.2715 -0.4768 -0.8471 15625TIP3 H2 3450 1.328 0.166 10.466 -1.5955 -0.9566 1.6844 15626TIP3 OH2 3451 0.669 9.537 0.316 -0.7868 0.3648 -0.3289 15626TIP3 H1 3452 0.753 9.583 0.324 -0.6768 0.4040 -1.5692 15626TIP3 H2 3453 0.628 9.548 0.402 1.0790 -0.8601 0.8101 15627TIP3 OH2 3454 5.067 11.587 11.897 0.4731 0.2259 -0.0057 15627TIP3 H1 3455 5.138 11.536 11.860 0.9301 -0.6339 1.9320 15627TIP3 H2 3456 5.056 11.661 11.837 0.5325 -1.5084 -2.3047 15628TIP3 OH2 3457 8.053 0.591 2.236 0.5936 -1.0347 0.4543 15628TIP3 H1 3458 7.962 0.592 2.263 0.2760 0.0746 -0.5970 15628TIP3 H2 3459 8.062 0.509 2.187 -0.9841 0.6633 -2.9980 15629TIP3 OH2 3460 4.357 7.069 9.481 -0.3002 0.0813 0.7361 15629TIP3 H1 3461 4.361 7.075 9.577 -0.0553 0.3646 0.7080 15629TIP3 H2 3462 4.363 7.159 9.451 2.1054 -0.1404 0.3545 15630TIP3 OH2 3463 4.747 9.774 0.884 -0.3913 -0.2258 0.1938 15630TIP3 H1 3464 4.754 9.688 0.926 0.9547 -0.2135 0.0579 15630TIP3 H2 3465 4.653 9.788 0.872 -0.7307 -0.8989 1.7899 15631TIP3 OH2 3466 6.286 5.258 1.239 -0.0849 0.0721 -0.2519 15631TIP3 H1 3467 6.342 5.187 1.270 -0.7056 0.8506 3.0408 15631TIP3 H2 3468 6.237 5.219 1.166 0.5471 -2.4671 0.5537 15632TIP3 OH2 3469 3.390 10.136 3.248 -1.0979 0.7722 0.0641 15632TIP3 H1 3470 3.440 10.087 3.183 0.2498 2.2144 -0.0430 15632TIP3 H2 3471 3.445 10.135 3.327 -1.2596 1.7151 0.1937 15633TIP3 OH2 3472 11.217 3.858 2.031 0.5415 0.5120 -0.0047 15633TIP3 H1 3473 11.277 3.787 2.057 1.5545 1.6831 0.9611 15633TIP3 H2 3474 11.228 3.924 2.098 -1.2746 1.1160 -0.2655 15634TIP3 OH2 3475 7.494 10.801 10.870 -0.0692 0.0758 -1.4017 15634TIP3 H1 3476 7.437 10.764 10.937 -0.2738 1.4331 -0.7828 15634TIP3 H2 3477 7.562 10.735 10.856 1.1523 0.5436 1.6165 15635TIP3 OH2 3478 7.510 10.457 2.342 0.1907 0.4013 0.1402 15635TIP3 H1 3479 7.532 10.531 2.286 1.4185 0.7689 1.0782 15635TIP3 H2 3480 7.594 10.417 2.364 -0.2699 0.1446 1.5539 15636TIP3 OH2 3481 3.557 6.764 0.566 0.0218 0.0721 0.0115 15636TIP3 H1 3482 3.563 6.712 0.647 0.9904 0.1620 0.0122 15636TIP3 H2 3483 3.495 6.833 0.587 0.9702 0.6511 1.0166 15637TIP3 OH2 3484 6.787 9.156 13.496 -0.1555 0.2824 0.0621 15637TIP3 H1 3485 6.838 9.217 13.549 1.7430 -0.3927 -0.9040 15637TIP3 H2 3486 6.787 9.195 13.408 0.0870 -0.5261 -0.3092 15638TIP3 OH2 3487 4.961 0.816 0.992 -0.3351 0.3174 -0.1222 15638TIP3 H1 3488 4.970 0.827 1.087 -1.1376 1.5835 -0.1746 15638TIP3 H2 3489 5.034 0.865 0.955 -0.3469 0.2983 -0.1709 15639TIP3 OH2 3490 10.506 4.661 0.756 -0.0579 -0.0605 -0.0629 15639TIP3 H1 3491 10.447 4.593 0.789 0.6640 0.3308 2.2747 15639TIP3 H2 3492 10.486 4.737 0.810 -0.3262 1.3896 -2.1216 15640TIP3 OH2 3493 7.103 2.447 10.933 0.3198 1.1788 -0.1852 15640TIP3 H1 3494 7.152 2.407 10.861 -0.2901 -0.8514 0.4442 15640TIP3 H2 3495 7.053 2.518 10.892 -1.7842 -1.3060 -2.3071 15641TIP3 OH2 3496 5.550 0.425 10.273 0.1364 -0.1066 -0.0186 15641TIP3 H1 3497 5.538 0.412 10.367 2.5380 -0.9145 0.2497 15641TIP3 H2 3498 5.501 0.505 10.253 -0.9244 -0.2548 1.7701 15642TIP3 OH2 3499 4.072 8.651 11.602 0.0721 0.1262 -0.5626 15642TIP3 H1 3500 4.007 8.697 11.549 -0.0582 0.2815 -0.2718 15642TIP3 H2 3501 4.100 8.715 11.667 0.4359 0.0232 -0.6148 15643TIP3 OH2 3502 3.013 4.299 1.627 -0.5861 0.3118 -0.2898 15643TIP3 H1 3503 2.918 4.295 1.618 -0.6450 -2.2598 0.5379 15643TIP3 H2 3504 3.033 4.392 1.627 -3.5312 1.1819 3.2965 15644TIP3 OH2 3505 5.601 10.324 4.203 0.4391 -0.2362 0.2202 15644TIP3 H1 3506 5.620 10.232 4.223 -0.1911 -0.2927 0.5856 15644TIP3 H2 3507 5.687 10.366 4.199 0.6803 -0.6146 1.1598 15645TIP3 OH2 3508 1.958 5.672 9.844 -0.4400 -0.4710 0.1424 15645TIP3 H1 3509 1.873 5.628 9.850 0.4076 -1.9965 2.1844 15645TIP3 H2 3510 1.990 5.651 9.757 -1.7988 -0.5569 -0.3590 15646TIP3 OH2 3511 4.486 0.008 10.873 -0.0422 -0.2500 0.5079 15646TIP3 H1 3512 4.554 0.069 10.901 -0.6205 0.9870 -0.6086 15646TIP3 H2 3513 4.499 -0.070 10.926 3.0728 -0.5950 -0.5586 15647TIP3 OH2 3514 5.627 -0.022 10.633 -0.1704 0.9966 0.5391 15647TIP3 H1 3515 5.572 0.055 10.618 -0.2004 0.7731 -0.5793 15647TIP3 H2 3516 5.716 0.009 10.616 -0.0616 1.0688 1.2220 15648TIP3 OH2 3517 5.859 7.676 13.120 0.0850 0.1620 0.0489 15648TIP3 H1 3518 5.837 7.622 13.044 -0.3398 0.4529 -0.0395 15648TIP3 H2 3519 5.774 7.698 13.159 0.2896 0.2114 0.4698 15649TIP3 OH2 3520 8.970 3.569 9.916 -0.7340 0.1720 -0.5103 15649TIP3 H1 3521 8.888 3.558 9.869 -1.4278 -1.6930 0.9916 15649TIP3 H2 3522 9.032 3.513 9.870 -0.2278 1.6520 -1.7009 15650TIP3 OH2 3523 6.224 0.423 8.612 -0.1181 0.3587 0.8802 15650TIP3 H1 3524 6.202 0.487 8.543 1.1434 1.0383 1.0710 15650TIP3 H2 3525 6.147 0.422 8.669 -0.9848 0.1708 -0.2350 15651TIP3 OH2 3526 1.988 2.853 9.802 0.0618 0.0476 0.0630 15651TIP3 H1 3527 2.054 2.821 9.864 -2.3977 0.0797 2.9168 15651TIP3 H2 3528 1.938 2.776 9.778 -1.0914 0.5307 0.8417 15652TIP3 OH2 3529 7.256 5.770 4.053 0.3415 -0.2077 0.4192 15652TIP3 H1 3530 7.166 5.754 4.083 0.7205 -0.1466 1.6508 15652TIP3 H2 3531 7.247 5.836 3.984 -0.4892 0.5731 1.2459 15653TIP3 OH2 3532 2.663 0.054 10.990 -0.6516 0.0075 -0.7349 15653TIP3 H1 3533 2.743 0.105 11.005 -1.4643 1.3230 -0.7067 15653TIP3 H2 3534 2.689 -0.013 10.927 0.5463 0.2140 -0.4853 15654TIP3 OH2 3535 0.679 -0.002 10.991 0.1510 0.2215 0.0725 15654TIP3 H1 3536 0.766 0.036 10.996 0.2005 -0.0109 1.4227 15654TIP3 H2 3537 0.648 0.020 10.903 1.7305 -0.0826 -0.5966 15655TIP3 OH2 3538 8.591 0.210 3.512 0.4524 0.3953 0.3849 15655TIP3 H1 3539 8.603 0.167 3.597 -0.6713 0.4053 0.5645 15655TIP3 H2 3540 8.631 0.296 3.523 -0.6548 0.8249 1.2912 15656TIP3 OH2 3541 4.231 2.917 3.498 0.5719 0.0766 0.4915 15656TIP3 H1 3542 4.197 3.006 3.502 1.1960 0.2660 2.7043 15656TIP3 H2 3543 4.321 2.927 3.467 0.5845 0.1875 0.5649 15657TIP3 OH2 3544 9.747 5.541 10.372 0.8430 0.3852 -0.3300 15657TIP3 H1 3545 9.706 5.615 10.415 1.5219 2.1622 -2.5266 15657TIP3 H2 3546 9.803 5.501 10.439 -0.7566 0.8292 1.3352 15658TIP3 OH2 3547 4.895 1.736 1.661 -0.7592 0.2753 -0.1831 15658TIP3 H1 3548 4.911 1.787 1.741 -2.6741 1.8512 -0.7374 15658TIP3 H2 3549 4.915 1.797 1.590 -2.1642 -0.0491 -0.8733 15659TIP3 OH2 3550 8.954 10.199 10.869 -0.5292 -0.3164 -0.0609 15659TIP3 H1 3551 8.978 10.291 10.865 -1.8046 0.1009 1.2516 15659TIP3 H2 3552 9.023 10.154 10.820 -0.7225 1.4698 -2.1093 15660TIP3 OH2 3553 2.890 2.257 11.185 0.1276 -0.7794 0.5986 15660TIP3 H1 3554 2.966 2.200 11.194 -2.0066 -4.1893 -0.9466 15660TIP3 H2 3555 2.896 2.291 11.095 1.3138 1.5178 1.4652 15661TIP3 OH2 3556 8.790 11.480 1.339 0.5424 -0.7169 -0.0517 15661TIP3 H1 3557 8.800 11.560 1.391 0.8509 -0.4055 -0.5741 15661TIP3 H2 3558 8.715 11.435 1.378 -1.0391 0.8937 -1.0964 15662TIP3 OH2 3559 7.939 9.112 10.002 -0.5591 -0.0027 -0.4290 15662TIP3 H1 3560 7.978 9.200 10.002 0.2134 -0.1520 3.4374 15662TIP3 H2 3561 7.880 9.112 10.077 1.5102 -3.5195 1.4412 15663TIP3 OH2 3562 8.657 8.199 0.906 0.4746 0.2910 -0.1504 15663TIP3 H1 3563 8.630 8.115 0.944 3.1604 -0.6713 -0.1371 15663TIP3 H2 3564 8.586 8.259 0.927 -1.3335 -1.8547 0.2635 15664TIP3 OH2 3565 4.432 4.309 1.257 -0.3389 0.4633 0.0813 15664TIP3 H1 3566 4.369 4.246 1.221 0.2774 -0.4723 0.5947 15664TIP3 H2 3567 4.401 4.327 1.345 1.0858 -1.4663 1.0471 15665TIP3 OH2 3568 11.531 7.564 11.817 0.5750 0.2220 0.4645 15665TIP3 H1 3569 11.577 7.493 11.862 0.4246 -0.4501 -0.4364 15665TIP3 H2 3570 11.472 7.521 11.756 0.4460 1.1228 -0.0658 15666TIP3 OH2 3571 7.901 3.418 11.707 0.0240 0.4644 0.1001 15666TIP3 H1 3572 7.810 3.447 11.715 -0.7416 -1.6793 -0.2224 15666TIP3 H2 3573 7.898 3.324 11.723 2.2613 0.3934 0.4721 15667TIP3 OH2 3574 4.784 3.218 10.379 0.3356 0.4626 0.0784 15667TIP3 H1 3575 4.732 3.230 10.299 0.2811 -2.2773 -0.3944 15667TIP3 H2 3576 4.741 3.272 10.444 -1.3646 0.5510 -1.0520 15668TIP3 OH2 3577 6.892 9.581 11.759 0.4224 -0.6134 0.4787 15668TIP3 H1 3578 6.816 9.639 11.748 0.9755 0.3251 1.3777 15668TIP3 H2 3579 6.897 9.533 11.677 0.1274 0.8689 -0.4571 15669TIP3 OH2 3580 8.845 1.678 0.243 -0.1142 0.1736 -0.0037 15669TIP3 H1 3581 8.769 1.731 0.218 0.2449 0.7640 0.1291 15669TIP3 H2 3582 8.824 1.647 0.331 -1.3542 -1.8615 -0.9294 15670TIP3 OH2 3583 9.819 6.712 10.387 -0.1241 0.1420 -0.0077 15670TIP3 H1 3584 9.868 6.761 10.321 -1.0813 -1.4758 -2.0182 15670TIP3 H2 3585 9.871 6.721 10.467 0.8788 2.5023 -0.8403 15671TIP3 OH2 3586 4.812 0.402 10.948 0.3006 0.0151 -0.0281 15671TIP3 H1 3587 4.851 0.459 11.015 -0.5198 0.7261 -0.1449 15671TIP3 H2 3588 4.819 0.453 10.867 -0.0205 -0.2413 -0.2162 15672TIP3 OH2 3589 4.188 1.838 0.123 -0.6621 -0.1144 0.5098 15672TIP3 H1 3590 4.099 1.848 0.089 -0.5005 1.0219 0.3762 15672TIP3 H2 3591 4.198 1.910 0.185 0.8489 1.0394 -0.9978 15673TIP3 OH2 3592 1.050 9.730 11.380 0.3712 0.0936 -0.2078 15673TIP3 H1 3593 1.037 9.825 11.387 1.4190 0.2331 -0.0070 15673TIP3 H2 3594 1.022 9.709 11.291 -0.1995 0.5214 -0.1415 15674TIP3 OH2 3595 0.993 11.244 11.227 0.2393 0.0898 0.1930 15674TIP3 H1 3596 0.949 11.189 11.162 1.2034 -1.0473 0.4678 15674TIP3 H2 3597 1.063 11.288 11.178 -1.5303 2.4657 -0.4114 15675TIP3 OH2 3598 7.900 1.363 1.115 0.3460 0.1180 -0.4800 15675TIP3 H1 3599 7.836 1.398 1.177 1.2143 -0.4568 0.7777 15675TIP3 H2 3600 7.892 1.268 1.122 -1.0781 -0.0371 -2.9233 15676TIP3 OH2 3601 0.638 9.021 10.105 0.4280 0.3939 0.1699 15676TIP3 H1 3602 0.732 9.038 10.109 0.3092 0.7613 2.2866 15676TIP3 H2 3603 0.626 8.942 10.158 -0.2893 -0.6447 -1.4544 15677TIP3 OH2 3604 4.285 4.917 3.226 0.2980 -0.2052 -0.2309 15677TIP3 H1 3605 4.341 4.854 3.181 0.3978 0.4623 -1.0691 15677TIP3 H2 3606 4.198 4.879 3.224 -0.5242 1.3913 -4.3802 15678TIP3 OH2 3607 2.943 2.659 9.366 0.3512 0.2837 -0.6639 15678TIP3 H1 3608 2.991 2.577 9.355 0.4284 -0.0162 1.4579 15678TIP3 H2 3609 2.989 2.704 9.437 -2.2717 0.1096 1.2966 15679TIP3 OH2 3610 4.433 6.913 11.363 -0.4113 0.9155 -0.9688 15679TIP3 H1 3611 4.415 6.861 11.284 -1.0413 0.4487 -0.5411 15679TIP3 H2 3612 4.350 6.912 11.410 0.2243 0.3449 0.1753 15680TIP3 OH2 3613 9.723 9.565 12.530 -0.8075 0.5499 0.1973 15680TIP3 H1 3614 9.694 9.481 12.493 -1.5791 0.4130 1.0688 15680TIP3 H2 3615 9.704 9.629 12.462 -1.2732 0.1715 -0.0417 15681TIP3 OH2 3616 8.191 1.963 0.113 -0.6914 -0.6668 0.4248 15681TIP3 H1 3617 8.253 1.938 0.181 0.2848 -0.8434 -0.5020 15681TIP3 H2 3618 8.123 1.896 0.117 1.0679 -2.6874 -0.9610 15682TIP3 OH2 3619 6.415 2.729 9.647 -0.6379 -0.0255 0.5905 15682TIP3 H1 3620 6.325 2.706 9.621 -0.1043 -0.5628 -0.8757 15682TIP3 H2 3621 6.466 2.651 9.627 0.0721 0.0565 2.0005 15683TIP3 OH2 3622 7.338 11.011 12.525 -0.2923 -0.4985 -0.1172 15683TIP3 H1 3623 7.249 11.039 12.502 -1.0651 -1.8518 1.0414 15683TIP3 H2 3624 7.356 11.055 12.608 0.4214 0.3105 -0.6835 15684TIP3 OH2 3625 3.388 2.404 12.962 0.0454 -0.6085 0.0876 15684TIP3 H1 3626 3.481 2.388 12.977 -0.2518 -1.1310 1.6020 15684TIP3 H2 3627 3.363 2.465 13.032 -1.0986 -1.8372 0.7951 15685TIP3 OH2 3628 6.533 8.035 8.828 -0.2165 0.2766 0.1921 15685TIP3 H1 3629 6.598 8.034 8.757 -0.9331 0.6463 -0.4837 15685TIP3 H2 3630 6.493 8.122 8.822 -1.6264 -0.3709 -0.1962 15686TIP3 OH2 3631 5.462 8.632 9.660 -0.2450 -0.2981 0.0409 15686TIP3 H1 3632 5.551 8.618 9.693 0.3815 1.8284 -0.6003 15686TIP3 H2 3633 5.438 8.548 9.620 1.3089 -1.0341 0.5740 15687TIP3 OH2 3634 2.257 8.807 4.574 0.5304 0.2025 -0.4050 15687TIP3 H1 3635 2.219 8.838 4.492 -0.0382 -0.8139 -0.5436 15687TIP3 H2 3636 2.318 8.738 4.547 1.7019 1.0936 -0.1015 15688TIP3 OH2 3637 8.381 10.831 8.954 0.4760 0.0916 0.4823 15688TIP3 H1 3638 8.459 10.868 8.995 0.0112 0.3534 1.1652 15688TIP3 H2 3639 8.360 10.892 8.883 -0.0213 0.9138 1.3132 15689TIP3 OH2 3640 0.989 11.176 9.701 -0.0034 0.2546 -0.3248 15689TIP3 H1 3641 0.943 11.249 9.661 -0.9624 0.2488 0.7237 15689TIP3 H2 3642 0.994 11.198 9.794 1.5560 -0.0563 -0.3125 15690TIP3 OH2 3643 4.960 7.616 3.926 0.1068 -0.0646 -0.2661 15690TIP3 H1 3644 5.014 7.599 3.849 1.5130 1.2042 0.4040 15690TIP3 H2 3645 5.003 7.568 3.997 -0.7102 -0.5481 -0.0808 15691TIP3 OH2 3646 5.271 7.504 11.439 0.2567 0.4485 -0.1819 15691TIP3 H1 3647 5.178 7.491 11.416 -1.4400 3.6467 3.7637 15691TIP3 H2 3648 5.291 7.430 11.496 -0.3903 0.5758 0.2212 15692TIP3 OH2 3649 11.278 8.712 10.206 0.7375 -0.2864 -0.4557 15692TIP3 H1 3650 11.250 8.667 10.127 1.0658 -1.5682 0.1338 15692TIP3 H2 3651 11.372 8.695 10.212 0.9378 0.7687 -0.3906 15693TIP3 OH2 3652 7.360 10.784 8.831 -0.3618 -0.5792 -0.5815 15693TIP3 H1 3653 7.414 10.813 8.758 1.0042 -0.0447 0.6046 15693TIP3 H2 3654 7.277 10.832 8.820 0.7163 1.4516 -0.4209 15694TIP3 OH2 3655 3.364 11.205 10.345 -0.0548 -0.1782 0.6696 15694TIP3 H1 3656 3.287 11.218 10.290 1.4072 -0.7365 -1.6557 15694TIP3 H2 3657 3.342 11.132 10.402 -1.8982 0.9049 1.4221 15695TIP3 OH2 3658 3.988 0.912 10.080 -0.1536 -0.1401 -0.4561 15695TIP3 H1 3659 4.069 0.964 10.079 0.5539 -1.2171 -0.4604 15695TIP3 H2 3660 3.926 0.965 10.129 0.2420 1.1608 -1.3015 15696TIP3 OH2 3661 4.258 10.154 3.267 -0.0111 -0.8033 -0.0125 15696TIP3 H1 3662 4.166 10.129 3.264 0.3759 -2.1940 -2.9654 15696TIP3 H2 3663 4.277 10.187 3.180 2.2315 -0.2138 0.6409 15697TIP3 OH2 3664 6.116 2.857 11.700 0.1412 0.0300 0.4531 15697TIP3 H1 3665 6.171 2.888 11.628 -2.8638 0.6716 -1.7819 15697TIP3 H2 3666 6.063 2.933 11.724 -0.7381 -0.8846 1.5217 15698TIP3 OH2 3667 3.101 10.177 9.221 0.0401 0.6049 -0.4492 15698TIP3 H1 3668 3.178 10.178 9.164 0.0151 1.3241 -0.4831 15698TIP3 H2 3669 3.031 10.145 9.164 0.2467 0.2567 -0.5104 15699TIP3 OH2 3670 4.285 2.163 8.650 0.0803 0.3405 -0.6203 15699TIP3 H1 3671 4.214 2.099 8.646 1.0510 -0.7769 -0.4217 15699TIP3 H2 3672 4.361 2.113 8.680 0.4378 1.9462 1.4126 15700TIP3 OH2 3673 0.145 5.921 0.597 0.1859 0.0797 0.1118 15700TIP3 H1 3674 0.082 5.893 0.663 1.7420 -0.3600 1.4956 15700TIP3 H2 3675 0.093 5.936 0.518 -1.3970 -1.8873 0.7079 15701TIP3 OH2 3676 6.049 7.869 11.400 -0.1338 0.1635 -0.2465 15701TIP3 H1 3677 6.042 7.798 11.464 -1.9120 0.1805 -0.3806 15701TIP3 H2 3678 6.128 7.848 11.350 0.3417 -0.7605 0.8599 15702TIP3 OH2 3679 1.261 4.737 12.029 0.2732 0.0036 -0.3395 15702TIP3 H1 3680 1.328 4.805 12.022 0.4966 -0.2604 -0.8623 15702TIP3 H2 3681 1.179 4.783 12.013 0.0270 0.7932 2.5980 15703TIP3 OH2 3682 6.605 5.008 11.260 0.6078 0.0314 0.0369 15703TIP3 H1 3683 6.535 5.020 11.324 -0.5496 0.4128 -1.2468 15703TIP3 H2 3684 6.655 5.090 11.263 1.3058 -0.4062 1.2615 15704TIP3 OH2 3685 10.953 2.771 0.099 -0.0029 0.2456 0.2552 15704TIP3 H1 3686 10.880 2.797 0.042 -0.1242 1.5526 0.9584 15704TIP3 H2 3687 10.933 2.681 0.123 -0.7626 0.1826 -0.5253 15705TIP3 OH2 3688 10.627 8.215 3.441 -0.3300 -0.2660 0.3740 15705TIP3 H1 3689 10.713 8.237 3.406 -0.1242 -0.8536 0.4936 15705TIP3 H2 3690 10.645 8.162 3.519 -0.7780 0.8265 1.2564 15706TIP3 OH2 3691 11.181 4.116 3.731 0.0046 0.4353 0.0170 15706TIP3 H1 3692 11.274 4.097 3.737 0.1657 0.0965 -2.5375 15706TIP3 H2 3693 11.139 4.054 3.791 1.2814 -1.0108 -0.5265 15707TIP3 OH2 3694 2.884 7.188 12.612 -0.3492 -0.4386 -0.0805 15707TIP3 H1 3695 2.862 7.144 12.695 -1.1442 -0.9371 -0.5495 15707TIP3 H2 3696 2.806 7.238 12.589 -0.0527 -0.1254 -0.4262 15708TIP3 OH2 3697 1.520 9.256 1.017 0.2555 -0.4593 0.1218 15708TIP3 H1 3698 1.507 9.218 0.930 0.3848 0.0099 -0.1062 15708TIP3 H2 3699 1.471 9.199 1.076 -0.0453 -0.6302 -0.2915 15709TIP3 OH2 3700 3.309 2.634 11.436 -0.1477 0.0511 -0.0039 15709TIP3 H1 3701 3.367 2.591 11.374 0.2225 1.0377 -0.3543 15709TIP3 H2 3702 3.341 2.606 11.522 0.9182 0.6494 -0.1915 15710TIP3 OH2 3703 0.158 7.758 12.083 0.1549 -0.2824 -0.1474 15710TIP3 H1 3704 0.146 7.819 12.156 -0.2334 -0.5228 -0.0131 15710TIP3 H2 3705 0.253 7.742 12.081 0.1360 -0.4648 0.4493 15711TIP3 OH2 3706 1.471 1.551 10.709 0.1720 -1.0376 0.2657 15711TIP3 H1 3707 1.474 1.600 10.791 2.6185 0.3244 -0.5301 15711TIP3 H2 3708 1.389 1.502 10.713 -0.0643 -0.5793 3.2499 15712TIP3 OH2 3709 5.390 8.379 11.989 0.3172 -0.5485 -1.0393 15712TIP3 H1 3710 5.396 8.344 12.078 -0.5824 -0.0018 -0.7492 15712TIP3 H2 3711 5.480 8.384 11.959 0.7632 0.5691 0.3702 15713TIP3 OH2 3712 2.379 2.181 10.601 -0.5135 -0.0150 0.0719 15713TIP3 H1 3713 2.417 2.246 10.541 -1.4169 -0.2214 -0.7576 15713TIP3 H2 3714 2.326 2.125 10.544 0.1624 -1.4260 0.7944 15714TIP3 OH2 3715 6.508 0.837 11.922 -0.1295 -0.0544 0.0675 15714TIP3 H1 3716 6.530 0.772 11.856 0.7750 -0.4089 0.7002 15714TIP3 H2 3717 6.496 0.786 12.003 0.1784 0.5209 0.4815 15715TIP3 OH2 3718 5.644 9.813 0.640 -0.3704 -0.3227 -0.1966 15715TIP3 H1 3719 5.590 9.734 0.641 -1.2475 0.1168 -3.0578 15715TIP3 H2 3720 5.725 9.787 0.597 0.4617 -0.2402 1.2635 15716TIP3 OH2 3721 3.420 10.805 0.948 0.6236 0.0397 0.2943 15716TIP3 H1 3722 3.460 10.822 1.033 2.4174 1.3174 -0.7115 15716TIP3 H2 3723 3.391 10.714 0.951 0.4117 0.1466 2.3317 15717TIP3 OH2 3724 3.246 1.778 8.561 -0.6026 0.1852 0.3879 15717TIP3 H1 3725 3.179 1.722 8.600 -0.6813 0.2893 0.4020 15717TIP3 H2 3726 3.197 1.852 8.525 -0.5576 -0.0224 -0.1088 15718TIP3 OH2 3727 5.161 8.648 10.840 -0.4542 0.0922 0.9358 15718TIP3 H1 3728 5.078 8.697 10.844 -0.6119 0.0845 -1.0238 15718TIP3 H2 3729 5.228 8.715 10.825 -0.1318 0.0528 2.0882 15719TIP3 OH2 3730 10.706 0.407 1.530 0.9867 -0.6545 -0.2117 15719TIP3 H1 3731 10.699 0.333 1.591 0.8701 0.3017 0.9746 15719TIP3 H2 3732 10.799 0.426 1.525 1.0496 -1.1130 -0.8077 15720TIP3 OH2 3733 3.718 3.523 2.599 -0.1733 -0.2902 -0.0541 15720TIP3 H1 3734 3.656 3.468 2.647 0.3274 0.2219 1.2195 15720TIP3 H2 3735 3.665 3.598 2.571 -0.6551 -0.9810 -1.0331 15721TIP3 OH2 3736 1.809 1.178 8.504 0.1262 -0.3597 0.1132 15721TIP3 H1 3737 1.745 1.116 8.469 -0.7330 1.0744 -0.9658 15721TIP3 H2 3738 1.894 1.145 8.474 0.3119 -3.5811 3.4416 15722TIP3 OH2 3739 1.646 9.298 8.938 0.4008 0.2609 -0.0102 15722TIP3 H1 3740 1.713 9.354 8.977 1.0346 0.8678 -1.8556 15722TIP3 H2 3741 1.576 9.358 8.912 -1.5652 -0.4881 3.0181 15723TIP3 OH2 3742 1.603 1.569 12.513 -0.3751 0.5325 0.1939 15723TIP3 H1 3743 1.573 1.655 12.484 0.0295 0.4380 -0.5227 15723TIP3 H2 3744 1.524 1.526 12.545 -0.3761 1.6415 1.8109 15724TIP3 OH2 3745 9.610 0.193 9.354 -0.4684 0.0250 0.3057 15724TIP3 H1 3746 9.538 0.232 9.304 -0.3472 -1.2916 -0.9278 15724TIP3 H2 3747 9.674 0.264 9.362 -1.2675 0.7787 0.1568 15725TIP3 OH2 3748 1.847 4.376 11.722 -0.8754 -0.1096 0.0557 15725TIP3 H1 3749 1.893 4.432 11.659 -1.5261 -1.3250 -1.5679 15725TIP3 H2 3750 1.762 4.359 11.682 -0.3655 -3.0133 -0.0424 15726TIP3 OH2 3751 4.381 7.367 8.536 -0.0489 0.2181 0.1076 15726TIP3 H1 3752 4.437 7.443 8.520 0.0538 0.5601 1.8782 15726TIP3 H2 3753 4.443 7.294 8.545 -0.0835 0.0902 -0.6675 15727TIP3 OH2 3754 6.969 6.685 0.477 0.1979 0.2286 0.7661 15727TIP3 H1 3755 6.922 6.698 0.559 -0.2474 2.4403 0.2253 15727TIP3 H2 3756 6.926 6.609 0.436 -1.1996 0.5997 1.4744 15728TIP3 OH2 3757 3.223 11.550 3.446 -0.0620 0.6839 -0.2056 15728TIP3 H1 3758 3.305 11.580 3.407 1.5112 -1.8151 0.9591 15728TIP3 H2 3759 3.170 11.521 3.372 0.9240 0.4728 -0.8406 15729TIP3 OH2 3760 0.564 8.125 1.456 -0.2817 -0.0981 -0.1608 15729TIP3 H1 3761 0.560 8.169 1.371 0.5529 -0.8859 -0.6216 15729TIP3 H2 3762 0.602 8.190 1.514 -1.8205 0.8196 -0.1147 15730TIP3 OH2 3763 0.074 10.720 1.189 -0.3193 0.4070 0.4962 15730TIP3 H1 3764 0.091 10.687 1.101 0.6133 -0.4583 0.9758 15730TIP3 H2 3765 -0.021 10.720 1.197 -0.3969 0.0329 -0.3491 15731TIP3 OH2 3766 6.529 10.505 2.829 0.2317 0.3596 -0.3682 15731TIP3 H1 3767 6.603 10.512 2.768 0.4092 -2.7747 -0.6893 15731TIP3 H2 3768 6.490 10.420 2.809 -1.8505 0.7703 1.5945 15732TIP3 OH2 3769 5.500 5.613 9.823 0.3962 -0.2293 -0.3159 15732TIP3 H1 3770 5.533 5.702 9.812 0.9451 -0.4327 -0.3866 15732TIP3 H2 3771 5.504 5.597 9.917 0.1482 -0.1202 -0.2884 15733TIP3 OH2 3772 7.123 9.717 2.112 -0.2284 -0.3337 0.1676 15733TIP3 H1 3773 7.181 9.644 2.135 -1.2502 -1.4428 -0.6093 15733TIP3 H2 3774 7.065 9.726 2.187 1.1133 1.0145 1.1005 15734TIP3 OH2 3775 3.274 9.739 8.652 -0.0289 -0.2555 -0.0137 15734TIP3 H1 3776 3.236 9.660 8.613 -0.4093 0.8534 -2.0660 15734TIP3 H2 3777 3.327 9.706 8.725 0.0265 -2.4407 -0.9355 15735TIP3 OH2 3778 0.621 8.485 9.325 0.2507 0.2933 0.2054 15735TIP3 H1 3779 0.649 8.475 9.234 -0.1149 1.6747 -0.0831 15735TIP3 H2 3780 0.690 8.443 9.377 0.4036 -0.6059 -0.7080 15736TIP3 OH2 3781 3.186 6.345 8.866 0.2316 -0.1455 -0.4330 15736TIP3 H1 3782 3.223 6.263 8.899 0.3377 0.2146 0.3853 15736TIP3 H2 3783 3.091 6.334 8.876 0.2839 0.1658 0.5436 15737TIP3 OH2 3784 7.710 3.258 8.471 0.2627 0.0931 0.0179 15737TIP3 H1 3785 7.654 3.331 8.445 1.0617 -0.1085 -2.5166 15737TIP3 H2 3786 7.667 3.181 8.436 0.1089 -0.5579 1.5496 15738TIP3 OH2 3787 3.976 7.021 9.021 -0.4207 0.6435 -0.1681 15738TIP3 H1 3788 3.992 7.091 8.957 -0.0646 -0.5338 -1.4096 15738TIP3 H2 3789 3.885 6.996 9.006 -0.1845 0.0134 -0.5974 15739TIP3 OH2 3790 5.268 9.549 0.872 -0.2856 0.0383 -0.4524 15739TIP3 H1 3791 5.176 9.575 0.873 -0.2750 0.0545 0.0760 15739TIP3 H2 3792 5.266 9.456 0.895 -0.2534 -0.2346 -1.4898 15740TIP3 OH2 3793 2.868 9.871 1.255 0.0949 0.2837 -0.2815 15740TIP3 H1 3794 2.796 9.920 1.215 -0.3018 0.9714 1.2201 15740TIP3 H2 3795 2.826 9.808 1.313 0.6039 2.6387 2.9213 15741TIP3 OH2 3796 5.603 9.435 11.357 -0.5214 0.3222 -0.3528 15741TIP3 H1 3797 5.640 9.457 11.272 0.6443 0.3874 0.1589 15741TIP3 H2 3798 5.632 9.345 11.374 -1.5400 -0.0406 -0.4339 15742TIP3 OH2 3799 6.431 0.850 9.828 -0.0866 -0.0785 -0.5988 15742TIP3 H1 3800 6.347 0.877 9.790 -0.3165 0.1335 0.0449 15742TIP3 H2 3801 6.467 0.789 9.764 0.4317 1.7026 -2.0895 15743TIP3 OH2 3802 1.592 8.741 1.390 -0.0555 0.0172 -0.4046 15743TIP3 H1 3803 1.557 8.741 1.301 1.8603 -0.7146 -1.2038 15743TIP3 H2 3804 1.587 8.833 1.418 -2.3508 -0.0031 -0.5070 15744TIP3 OH2 3805 2.695 8.276 2.521 -0.2632 0.1897 -0.8167 15744TIP3 H1 3806 2.689 8.234 2.436 2.8799 1.7262 -1.9368 15744TIP3 H2 3807 2.730 8.209 2.579 -0.3190 -0.2333 -1.2694 15745TIP3 OH2 3808 2.293 1.196 2.661 -0.0951 -0.4034 0.2737 15745TIP3 H1 3809 2.273 1.285 2.691 1.0640 0.4035 -1.1659 15745TIP3 H2 3810 2.248 1.139 2.722 -3.0459 1.1751 -0.2530 15746TIP3 OH2 3811 5.282 11.608 0.198 -0.0939 0.0913 0.2486 15746TIP3 H1 3812 5.292 11.569 0.285 3.1223 -0.7215 -0.3456 15746TIP3 H2 3813 5.227 11.546 0.150 -0.5546 -0.2803 1.2415 15747TIP3 OH2 3814 2.382 7.738 13.388 0.2579 -0.3881 0.1165 15747TIP3 H1 3815 2.475 7.730 13.407 0.1830 -1.5275 0.0826 15747TIP3 H2 3816 2.341 7.672 13.444 -0.5668 0.3295 0.3785 15748TIP3 OH2 3817 6.204 4.634 11.419 -0.3522 -0.0231 0.1442 15748TIP3 H1 3818 6.255 4.656 11.342 -1.0563 1.2128 0.0050 15748TIP3 H2 3819 6.135 4.575 11.386 -0.6173 0.4555 -0.1693 15749TIP3 OH2 3820 9.062 0.735 0.658 0.5161 0.2017 0.4621 15749TIP3 H1 3821 9.116 0.659 0.677 -0.5559 -0.6764 0.1436 15749TIP3 H2 3822 8.984 0.699 0.616 -0.0910 1.4643 0.4470 15750TIP3 OH2 3823 10.610 6.320 11.370 0.1108 -0.4464 -0.2742 15750TIP3 H1 3824 10.587 6.378 11.443 2.1659 -1.5971 1.3978 15750TIP3 H2 3825 10.686 6.362 11.329 0.9601 -1.3652 0.3022 15751TIP3 OH2 3826 6.267 10.300 11.111 -0.1051 -0.2520 0.0050 15751TIP3 H1 3827 6.265 10.351 11.031 -0.5073 0.9025 0.7221 15751TIP3 H2 3828 6.266 10.209 11.082 0.0836 0.1398 -1.2903 15752TIP3 OH2 3829 5.033 3.819 2.859 0.0788 0.9611 -0.0660 15752TIP3 H1 3830 4.988 3.786 2.781 0.9584 1.3941 -0.7767 15752TIP3 H2 3831 5.101 3.755 2.877 -0.0729 0.9024 0.3110 15753TIP3 OH2 3832 3.061 11.427 10.944 -0.0546 -0.5754 0.1445 15753TIP3 H1 3833 2.995 11.447 11.010 0.0165 -1.7753 0.6006 15753TIP3 H2 3834 3.017 11.369 10.882 -0.1637 0.6553 -0.9725 15754TIP3 OH2 3835 4.194 7.174 11.326 -0.0785 -0.2933 0.4522 15754TIP3 H1 3836 4.233 7.155 11.241 2.3352 0.8869 1.1976 15754TIP3 H2 3837 4.203 7.092 11.375 -1.6841 -1.0466 -0.4357 15755TIP3 OH2 3838 6.185 3.639 9.669 0.1422 0.3208 0.3636 15755TIP3 H1 3839 6.251 3.573 9.692 0.4571 0.1920 -0.8659 15755TIP3 H2 3840 6.155 3.671 9.754 0.4669 -0.9145 0.9863 15756TIP3 OH2 3841 7.172 7.613 4.961 -0.0157 -0.2530 -0.1698 15756TIP3 H1 3842 7.168 7.526 5.000 -2.4534 -0.7032 -1.1984 15756TIP3 H2 3843 7.200 7.598 4.871 1.7295 0.3218 0.2470 15757TIP3 OH2 3844 6.259 6.865 9.333 0.2940 0.1533 -0.2612 15757TIP3 H1 3845 6.263 6.804 9.260 -0.4105 1.2535 -1.2568 15757TIP3 H2 3846 6.165 6.881 9.346 0.3760 -0.3365 1.1790 15758TIP3 OH2 3847 7.407 9.948 10.795 -0.0303 0.2597 -0.1021 15758TIP3 H1 3848 7.350 10.010 10.841 -0.7978 0.0361 -0.7347 15758TIP3 H2 3849 7.474 10.003 10.754 -1.6776 0.8789 -2.0829 15759TIP3 OH2 3850 6.775 3.310 3.931 -0.5930 0.0348 0.5989 15759TIP3 H1 3851 6.857 3.352 3.904 0.9498 -2.4603 1.0838 15759TIP3 H2 3852 6.768 3.329 4.025 -0.4694 0.0551 0.6037 15760TIP3 OH2 3853 6.189 6.458 9.191 0.6322 0.5578 0.4535 15760TIP3 H1 3854 6.169 6.456 9.284 0.4294 -0.7950 0.4026 15760TIP3 H2 3855 6.177 6.550 9.166 -0.7098 0.6915 1.4604 15761TIP3 OH2 3856 2.076 3.720 12.226 -0.1196 0.2758 -0.0559 15761TIP3 H1 3857 2.153 3.773 12.245 -0.3099 0.8876 -0.9298 15761TIP3 H2 3858 2.065 3.727 12.131 -1.2100 0.1335 0.0457 15762TIP3 OH2 3859 4.429 1.416 12.553 0.6870 -0.5095 0.0189 15762TIP3 H1 3860 4.522 1.438 12.546 0.1990 1.4908 -0.9286 15762TIP3 H2 3861 4.391 1.489 12.601 -0.2876 -1.7454 1.2173 15763TIP3 OH2 3862 4.096 9.306 4.926 0.4488 0.3347 -0.1112 15763TIP3 H1 3863 4.119 9.246 4.997 0.3436 0.4914 0.0551 15763TIP3 H2 3864 4.056 9.381 4.969 -1.6343 -0.5035 -0.4872 15764TIP3 OH2 3865 4.658 9.760 11.881 -0.1044 0.4299 -0.0404 15764TIP3 H1 3866 4.729 9.765 11.945 -1.8193 0.2259 1.9512 15764TIP3 H2 3867 4.578 9.770 11.932 -1.5618 0.3063 -2.1730 15765TIP3 OH2 3868 8.964 7.026 2.671 0.7565 0.4893 -0.2101 15765TIP3 H1 3869 8.885 6.975 2.686 -1.4009 3.6304 0.0969 15765TIP3 H2 3870 9.016 7.015 2.751 -0.3789 0.0031 0.4730 15766TIP3 OH2 3871 6.590 8.370 11.482 0.1626 0.3421 0.1820 15766TIP3 H1 3872 6.658 8.387 11.547 0.5863 -0.0126 -0.1673 15766TIP3 H2 3873 6.508 8.395 11.526 0.5616 1.3040 0.4070 15767TIP3 OH2 3874 2.983 3.738 11.884 -0.2801 0.2752 -0.0051 15767TIP3 H1 3875 2.927 3.811 11.859 0.7274 0.6822 -1.1832 15767TIP3 H2 3876 3.011 3.699 11.801 -0.0802 -0.8943 0.5856 15768TIP3 OH2 3877 5.200 0.791 11.721 -0.4431 0.1095 0.1352 15768TIP3 H1 3878 5.271 0.808 11.784 -0.5566 -0.5445 0.4428 15768TIP3 H2 3879 5.230 0.715 11.671 -1.2490 -0.6369 0.7654 15769TIP3 OH2 3880 4.352 9.709 10.598 -0.3090 0.1500 -0.0639 15769TIP3 H1 3881 4.345 9.673 10.687 0.8695 -0.6750 -0.2752 15769TIP3 H2 3882 4.445 9.734 10.590 -0.4325 0.3281 -1.0157 15770TIP3 OH2 3883 7.024 10.014 4.207 -0.0843 -0.1617 -0.2923 15770TIP3 H1 3884 7.084 9.943 4.183 -1.5172 -1.3517 -0.4878 15770TIP3 H2 3885 7.028 10.017 4.303 0.0234 -0.4729 -0.2873 15771TIP3 OH2 3886 4.365 11.076 12.292 -0.5677 0.4923 0.1480 15771TIP3 H1 3887 4.446 11.095 12.339 -1.3712 0.0710 1.7765 15771TIP3 H2 3888 4.319 11.014 12.349 -3.2653 2.7297 0.6230 15772TIP3 OH2 3889 7.428 7.193 3.750 0.4809 -0.4929 1.1332 15772TIP3 H1 3890 7.454 7.256 3.817 -2.2165 2.1319 -0.0787 15772TIP3 H2 3891 7.338 7.170 3.772 -0.0070 -0.6150 -0.7927 15773TIP3 OH2 3892 4.383 3.957 13.528 -0.8077 0.0571 -0.3631 15773TIP3 H1 3893 4.388 4.008 13.609 -3.4053 -0.6746 0.3629 15773TIP3 H2 3894 4.325 4.008 13.471 -1.3942 -0.8353 -0.5890 15774TIP3 OH2 3895 8.728 9.674 0.181 -0.2839 0.0582 0.4298 15774TIP3 H1 3896 8.724 9.583 0.153 -2.4861 -0.2007 1.3299 15774TIP3 H2 3897 8.757 9.671 0.272 -1.3711 0.1251 0.7963 15775TIP3 OH2 3898 4.785 8.398 11.433 -0.0483 0.2397 -0.1045 15775TIP3 H1 3899 4.692 8.385 11.450 -0.3507 -0.8603 -2.2236 15775TIP3 H2 3900 4.791 8.408 11.338 2.1516 -1.4316 -0.2283 15776TIP3 OH2 3901 5.616 3.349 10.377 -0.4486 -0.6193 0.0025 15776TIP3 H1 3902 5.698 3.385 10.410 -0.9497 -0.5020 1.1577 15776TIP3 H2 3903 5.633 3.255 10.366 -0.3531 -0.7074 0.8624 15777TIP3 OH2 3904 3.934 10.771 8.916 -0.7164 -0.0267 0.1869 15777TIP3 H1 3905 3.867 10.747 8.852 -0.3910 0.6183 -0.4199 15777TIP3 H2 3906 3.954 10.863 8.896 1.2085 -0.5451 -0.4496 15778TIP3 OH2 3907 5.077 5.264 5.177 -0.2295 0.1216 0.2803 15778TIP3 H1 3908 5.059 5.171 5.192 0.1820 -0.1071 -0.6131 15778TIP3 H2 3909 5.013 5.291 5.111 -0.8499 0.6726 1.0870 15779TIP3 OH2 3910 6.690 7.932 13.299 0.3272 0.3419 -0.3044 15779TIP3 H1 3911 6.762 7.975 13.345 1.0280 2.1177 -2.8633 15779TIP3 H2 3912 6.632 8.003 13.272 -0.7145 -0.7532 -1.0532 15780TIP3 OH2 3913 4.393 6.981 13.238 -0.2467 -0.4713 -0.6539 15780TIP3 H1 3914 4.457 7.028 13.293 -0.5271 -0.9281 0.0801 15780TIP3 H2 3915 4.447 6.934 13.175 0.1728 -0.9273 0.0194 15781TIP3 OH2 3916 10.801 9.722 11.343 -0.0714 0.1069 -0.4519 15781TIP3 H1 3917 10.783 9.691 11.432 3.0365 -1.3701 -0.2091 15781TIP3 H2 3918 10.820 9.815 11.353 1.1753 -0.2349 0.6395 15782TIP3 OH2 3919 10.508 9.452 3.574 -0.6569 -0.1661 0.7044 15782TIP3 H1 3920 10.417 9.474 3.553 -1.1104 -0.8654 1.8871 15782TIP3 H2 3921 10.537 9.397 3.501 -1.1439 0.1398 0.2756 15783TIP3 OH2 3922 6.279 8.297 10.850 -0.0925 0.0887 0.2824 15783TIP3 H1 3923 6.276 8.269 10.941 -1.4522 -0.7700 0.0161 15783TIP3 H2 3924 6.371 8.310 10.831 0.3106 -0.9382 1.4234 15784TIP3 OH2 3925 5.936 7.199 13.316 -0.7286 -0.2114 -0.0518 15784TIP3 H1 3926 5.977 7.282 13.293 -2.6321 0.6193 -0.6158 15784TIP3 H2 3927 5.968 7.137 13.251 -0.5034 0.4387 -0.5680 15785TIP3 OH2 3928 2.243 6.330 1.226 -0.0518 0.2436 0.0730 15785TIP3 H1 3929 2.154 6.316 1.259 0.3172 -1.6719 0.3721 15785TIP3 H2 3930 2.230 6.369 1.139 -1.2247 -0.4861 -0.1149 15786TIP3 OH2 3931 2.145 11.002 1.124 0.6877 -0.0070 -0.4613 15786TIP3 H1 3932 2.123 11.062 1.053 2.5377 1.4661 0.1569 15786TIP3 H2 3933 2.106 11.041 1.202 -0.9471 -1.3864 -0.5236 15787TIP3 OH2 3934 7.718 3.472 10.568 -0.5432 -1.2269 -0.1858 15787TIP3 H1 3935 7.796 3.422 10.544 -0.0259 0.1972 -1.6372 15787TIP3 H2 3936 7.748 3.534 10.634 -1.1228 -2.5433 1.3938 15788TIP3 OH2 3937 0.254 8.703 11.885 -0.8163 0.1987 0.2866 15788TIP3 H1 3938 0.172 8.751 11.896 -1.0494 -0.4643 1.5771 15788TIP3 H2 3939 0.263 8.651 11.965 1.5121 1.2233 0.7659 15789TIP3 OH2 3940 3.673 9.944 4.118 -0.0860 -0.7583 -0.2411 15789TIP3 H1 3941 3.616 9.930 4.193 1.8072 -1.9393 1.0757 15789TIP3 H2 3942 3.707 9.858 4.097 1.0212 -0.1366 -1.1206 15790TIP3 OH2 3943 3.371 9.697 9.279 -0.1370 0.5259 -0.3340 15790TIP3 H1 3944 3.305 9.709 9.210 -0.0516 -2.3328 -1.0730 15790TIP3 H2 3945 3.346 9.758 9.347 -2.3623 0.9686 -1.4474 15791TIP3 OH2 3946 6.315 2.482 12.331 -0.4538 -0.9247 0.2162 15791TIP3 H1 3947 6.360 2.436 12.260 0.9375 1.3186 -0.4427 15791TIP3 H2 3948 6.374 2.475 12.406 0.5578 1.0686 -0.3386 15792TIP3 OH2 3949 7.609 8.895 9.431 -0.2597 -0.0930 0.3615 15792TIP3 H1 3950 7.560 8.962 9.480 -0.7235 -1.2795 1.5815 15792TIP3 H2 3951 7.683 8.942 9.393 1.3255 0.5535 3.9311 15793TIP3 OH2 3952 6.736 0.553 12.413 0.2433 0.2147 0.6845 15793TIP3 H1 3953 6.666 0.613 12.439 -1.1128 -1.3242 0.7202 15793TIP3 H2 3954 6.699 0.502 12.341 0.8380 -1.5049 1.5457 15794TIP3 OH2 3955 6.081 10.860 0.066 0.3134 -0.0601 -0.1893 15794TIP3 H1 3956 6.175 10.846 0.080 0.3097 0.4457 0.3652 15794TIP3 H2 3957 6.066 10.830 -0.024 0.7489 -1.3742 0.1590 15795TIP3 OH2 3958 3.989 7.234 8.864 -0.0353 -0.0764 0.2485 15795TIP3 H1 3959 3.943 7.305 8.907 0.2188 0.5041 -0.4142 15795TIP3 H2 3960 3.947 7.228 8.778 0.0584 -0.6180 0.2378 15796TIP3 OH2 3961 7.022 4.789 11.558 0.4464 -0.0378 -0.2257 15796TIP3 H1 3962 6.928 4.789 11.541 0.0901 -0.2309 1.5714 15796TIP3 H2 3963 7.038 4.868 11.610 1.1382 -0.4125 0.1514 15797TIP3 OH2 3964 8.746 7.392 0.780 -0.0170 -0.4343 0.1293 15797TIP3 H1 3965 8.784 7.349 0.857 0.8113 2.0260 1.1866 15797TIP3 H2 3966 8.814 7.387 0.713 0.2836 -0.2618 0.4247 15798TIP3 OH2 3967 8.304 3.485 9.993 -0.5969 -0.1964 0.0694 15798TIP3 H1 3968 8.242 3.515 10.059 0.4029 1.5045 0.3022 15798TIP3 H2 3969 8.385 3.468 10.041 0.2109 1.2628 -0.6790 15799TIP3 OH2 3970 7.974 10.766 11.310 -0.1996 0.3766 -0.4828 15799TIP3 H1 3971 8.001 10.676 11.292 -1.4192 -0.2939 0.8310 15799TIP3 H2 3972 8.023 10.789 11.390 0.3291 1.0058 -0.9747 15800TIP3 OH2 3973 3.970 1.618 12.845 0.0601 0.6057 -0.1995 15800TIP3 H1 3974 3.898 1.561 12.818 1.4198 -0.7433 -1.1153 15800TIP3 H2 3975 3.927 1.691 12.890 -1.7836 -0.8910 0.6146 15801TIP3 OH2 3976 10.034 9.129 4.077 -0.3215 0.2364 0.0025 15801TIP3 H1 3977 10.032 9.037 4.051 1.2708 0.5570 -1.4231 15801TIP3 H2 3978 10.064 9.127 4.168 -0.0978 -0.6401 -0.0825 15802TIP3 OH2 3979 0.928 4.097 0.281 0.1543 0.1041 0.7728 15802TIP3 H1 3980 0.922 4.191 0.265 0.0098 -0.0793 -0.3358 15802TIP3 H2 3981 0.884 4.057 0.206 -0.5719 -0.8347 1.6623 15803TIP3 OH2 3982 10.964 4.249 1.744 0.1631 0.6706 0.2127 15803TIP3 H1 3983 10.886 4.201 1.715 -0.0642 1.4024 -0.4280 15803TIP3 H2 3984 11.020 4.182 1.783 0.3217 -0.3262 -1.5985 15804TIP3 OH2 3985 6.910 9.471 11.996 0.3670 0.2871 -0.2202 15804TIP3 H1 3986 7.005 9.467 12.010 0.4397 0.7846 -0.5641 15804TIP3 H2 3987 6.900 9.506 11.908 -0.1163 -1.1852 -0.7904 15805TIP3 OH2 3988 5.740 0.136 0.971 -0.3897 0.1913 0.0380 15805TIP3 H1 3989 5.715 0.072 0.905 -0.2232 0.2477 -0.0798 15805TIP3 H2 3990 5.710 0.099 1.054 -0.7883 0.2156 -0.0899 15806TIP3 OH2 3991 8.636 8.447 3.337 -0.9143 0.2991 -0.2234 15806TIP3 H1 3992 8.551 8.469 3.375 0.1686 0.6395 2.2235 15806TIP3 H2 3993 8.671 8.530 3.306 -1.1476 0.2898 -0.5110 15807TIP3 OH2 3994 0.841 9.819 11.567 -0.1889 0.0439 0.6258 15807TIP3 H1 3995 0.752 9.789 11.549 -1.0444 1.0104 2.9102 15807TIP3 H2 3996 0.880 9.747 11.617 0.0582 -0.0539 0.2944 15808TIP3 OH2 3997 6.183 1.128 3.943 0.1375 0.2189 -0.3121 15808TIP3 H1 3998 6.095 1.152 3.914 1.1289 0.8627 -3.1610 15808TIP3 H2 3999 6.186 1.033 3.937 0.0890 0.2954 -1.8413 15809TIP3 OH2 4000 3.742 1.253 11.136 0.1134 0.4261 1.3413 15809TIP3 H1 4001 3.710 1.258 11.226 -1.5194 -1.1279 0.9127 15809TIP3 H2 4002 3.662 1.250 11.082 1.0311 2.5597 -0.2794 15810TIP3 OH2 4003 7.648 10.616 0.195 0.4096 -0.0348 -0.0706 15810TIP3 H1 4004 7.584 10.619 0.124 0.5619 0.4224 -0.1962 15810TIP3 H2 4005 7.599 10.584 0.271 0.2754 -0.6466 -0.4094 15811TIP3 OH2 4006 3.502 0.753 1.847 -0.2451 0.4729 0.2467 15811TIP3 H1 4007 3.472 0.699 1.920 0.0656 1.1591 0.8970 15811TIP3 H2 4008 3.591 0.724 1.830 -0.7916 -0.7057 -0.8658 15812TIP3 OH2 4009 7.116 11.384 10.192 -0.2809 -0.4209 -0.3870 15812TIP3 H1 4010 7.210 11.405 10.194 -0.2775 -0.4643 0.3144 15812TIP3 H2 4011 7.104 11.326 10.267 -1.3705 1.7813 1.2684 15813TIP3 OH2 4012 1.556 10.437 13.115 0.3673 -0.2134 -0.0653 15813TIP3 H1 4013 1.465 10.450 13.144 0.2581 -1.1987 0.0512 15813TIP3 H2 4014 1.579 10.350 13.148 0.5147 -1.0569 -2.2305 15814TIP3 OH2 4015 10.423 0.120 2.909 -0.0215 0.2480 -0.5203 15814TIP3 H1 4016 10.516 0.102 2.924 -0.3626 -0.2869 1.1979 15814TIP3 H2 4017 10.399 0.063 2.836 0.2879 -2.0129 1.0633 15815TIP3 OH2 4018 8.527 9.841 11.603 0.1477 -0.3342 0.2491 15815TIP3 H1 4019 8.587 9.770 11.628 -0.1132 -0.9541 -0.8013 15815TIP3 H2 4020 8.584 9.914 11.582 0.5195 -0.7537 -0.2312 15816TIP3 OH2 4021 5.470 10.255 11.409 0.1111 0.2762 -0.3242 15816TIP3 H1 4022 5.509 10.309 11.340 0.2397 0.1128 -0.3792 15816TIP3 H2 4023 5.462 10.168 11.371 -0.4884 0.3500 -0.3758 15817TIP3 OH2 4024 1.200 2.115 13.069 0.0926 -0.5036 -0.0958 15817TIP3 H1 4025 1.246 2.147 13.148 0.3370 -0.2598 -0.3354 15817TIP3 H2 4026 1.245 2.033 13.047 -0.0407 -0.6242 0.0743 15818TIP3 OH2 4027 5.628 1.714 10.869 0.9011 0.4273 -0.3324 15818TIP3 H1 4028 5.569 1.773 10.822 -0.7016 0.4499 1.6014 15818TIP3 H2 4029 5.580 1.689 10.948 2.6528 -1.2700 0.2785 15819TIP3 OH2 4030 0.130 8.627 2.287 0.1806 -0.0928 0.1089 15819TIP3 H1 4031 0.214 8.598 2.323 0.3492 0.6029 0.2916 15819TIP3 H2 4032 0.152 8.667 2.203 -0.2287 -1.8472 -0.8790 15820TIP3 OH2 4033 7.049 0.023 11.742 0.1593 0.1939 0.5733 15820TIP3 H1 4034 7.095 0.106 11.756 0.1976 0.2494 0.1320 15820TIP3 H2 4035 7.011 0.031 11.655 0.0433 -0.1986 0.5854 15821TIP3 OH2 4036 4.331 7.687 2.837 0.4024 0.0927 0.1088 15821TIP3 H1 4037 4.373 7.667 2.920 0.8801 1.3876 0.2009 15821TIP3 H2 4038 4.351 7.612 2.781 1.3033 -0.1320 0.7178 15822TIP3 OH2 4039 7.390 0.330 10.169 0.1886 -0.1654 -0.0002 15822TIP3 H1 4040 7.322 0.367 10.112 -0.3925 0.1030 0.8577 15822TIP3 H2 4041 7.362 0.353 10.258 1.7247 0.4941 0.3369 15823TIP3 OH2 4042 5.533 4.215 9.039 0.4840 0.1206 -0.2043 15823TIP3 H1 4043 5.494 4.274 8.975 -2.5037 -2.8245 -1.3542 15823TIP3 H2 4044 5.570 4.144 8.988 3.2129 0.4125 1.1779 15824TIP3 OH2 4045 1.563 2.003 1.668 -0.4389 0.2369 0.0915 15824TIP3 H1 4046 1.569 2.056 1.589 -1.4801 -0.8782 -0.7745 15824TIP3 H2 4047 1.635 2.034 1.724 0.1284 1.2455 -1.1588 15825TIP3 OH2 4048 5.602 2.082 9.127 0.2630 0.4042 -0.0048 15825TIP3 H1 4049 5.554 2.060 9.047 1.2137 1.8987 -1.0469 15825TIP3 H2 4050 5.537 2.080 9.197 -0.7013 -0.3925 -0.9026 15826TIP3 OH2 4051 3.799 8.741 2.045 0.1399 -0.0079 0.5986 15826TIP3 H1 4052 3.731 8.748 1.978 2.2283 -3.5268 -2.2565 15826TIP3 H2 4053 3.780 8.660 2.091 1.5486 -0.2837 0.7465 15827TIP3 OH2 4054 4.341 2.039 11.655 -0.4378 0.2638 -0.1455 15827TIP3 H1 4055 4.306 2.119 11.617 -0.6510 -0.0858 -0.7089 15827TIP3 H2 4056 4.392 1.999 11.584 0.4641 0.3814 0.4277 15828TIP3 OH2 4057 4.103 5.388 1.629 0.4033 0.1659 -0.1855 15828TIP3 H1 4058 4.144 5.430 1.704 0.5502 2.4927 -1.4593 15828TIP3 H2 4059 4.031 5.337 1.665 -0.4425 2.3717 1.4529 15829TIP3 OH2 4060 7.931 4.701 10.472 -0.1239 0.1960 -0.4446 15829TIP3 H1 4061 7.957 4.781 10.425 -2.0535 1.4990 0.6026 15829TIP3 H2 4062 7.989 4.699 10.548 -2.0006 2.3612 1.1750 15830TIP3 OH2 4063 3.887 7.785 12.981 0.1435 0.0988 0.6235 15830TIP3 H1 4064 3.841 7.772 12.899 2.2363 1.6596 -0.9146 15830TIP3 H2 4065 3.973 7.745 12.967 -0.0040 -1.1277 2.7251 15831TIP3 OH2 4066 6.434 0.284 12.593 0.0589 -0.1658 -0.5011 15831TIP3 H1 4067 6.482 0.202 12.597 0.9387 0.2781 -1.5743 15831TIP3 H2 4068 6.415 0.297 12.500 -2.7907 -0.6763 -0.1043 15832TIP3 OH2 4069 4.812 3.216 9.455 0.4318 -0.2169 -0.2462 15832TIP3 H1 4070 4.892 3.267 9.444 -0.2592 0.8270 -0.6115 15832TIP3 H2 4071 4.753 3.250 9.388 -0.7761 -0.0215 0.8718 15833TIP3 OH2 4072 3.767 10.996 1.590 0.0111 -0.1595 -0.6252 15833TIP3 H1 4073 3.692 11.030 1.640 1.1063 -0.5531 1.3980 15833TIP3 H2 4074 3.817 11.074 1.567 0.0098 -0.0305 -0.2142 15834TIP3 OH2 4075 8.660 11.147 3.131 -0.2233 0.4574 -0.4430 15834TIP3 H1 4076 8.682 11.061 3.094 0.7565 0.0663 0.9440 15834TIP3 H2 4077 8.578 11.132 3.178 1.0757 -0.3630 1.7068 15835TIP3 OH2 4078 2.668 9.452 11.392 0.7678 0.4054 0.1915 15835TIP3 H1 4079 2.725 9.506 11.338 -0.1379 -0.0212 -1.2537 15835TIP3 H2 4080 2.617 9.515 11.444 1.6329 0.8210 0.5485 15836TIP3 OH2 4081 11.551 11.521 11.241 0.2893 -0.1220 -0.7570 15836TIP3 H1 4082 11.507 11.437 11.256 1.0005 -0.4175 -0.2947 15836TIP3 H2 4083 11.489 11.587 11.274 0.6785 -0.6003 1.0118 15837TIP3 OH2 4084 7.363 10.765 9.446 0.0506 0.4780 -1.0569 15837TIP3 H1 4085 7.359 10.766 9.350 -0.7642 0.6827 -1.0241 15837TIP3 H2 4086 7.306 10.693 9.472 1.1778 -0.3361 -0.7525 15838TIP3 OH2 4087 7.689 8.792 12.065 -0.3799 -0.2527 0.1337 15838TIP3 H1 4088 7.658 8.707 12.097 0.8832 -0.5867 0.5355 15838TIP3 H2 4089 7.678 8.851 12.140 -2.5663 0.3106 -0.5717 15839TIP3 OH2 4090 4.243 0.973 3.644 0.2554 0.2783 -0.5039 15839TIP3 H1 4091 4.224 0.972 3.738 0.5582 0.4829 -0.4381 15839TIP3 H2 4092 4.287 1.057 3.629 0.7445 -0.0081 -0.7168 15840TIP3 OH2 4093 11.019 11.069 9.515 -0.0408 0.4439 -0.2880 15840TIP3 H1 4094 10.960 11.094 9.444 1.3080 1.1260 -1.2013 15840TIP3 H2 4095 11.066 11.149 9.537 0.4493 -0.0512 0.5168 15841TIP3 OH2 4096 11.147 11.299 9.583 0.7324 0.2739 0.2719 15841TIP3 H1 4097 11.206 11.331 9.515 -0.5910 1.1813 -0.5018 15841TIP3 H2 4098 11.134 11.374 9.641 1.6732 -0.4239 1.4360 15842TIP3 OH2 4099 4.111 10.676 10.531 0.3599 -0.2077 0.2021 15842TIP3 H1 4100 4.128 10.586 10.556 1.3969 -0.1476 -0.2081 15842TIP3 H2 4101 4.129 10.679 10.437 -1.6445 -0.0201 -0.2074 15843TIP3 OH2 4102 7.444 3.577 0.699 0.0727 0.3586 0.7359 15843TIP3 H1 4103 7.378 3.639 0.730 1.0753 2.2364 -0.6922 15843TIP3 H2 4104 7.490 3.623 0.630 2.4606 -1.1301 1.2128 15844TIP3 OH2 4105 5.935 9.558 12.366 0.2412 -0.1629 -0.5203 15844TIP3 H1 4106 5.879 9.487 12.334 -0.8749 0.6046 -0.3595 15844TIP3 H2 4107 6.017 9.548 12.318 -1.1012 0.4903 -3.1521 15845TIP3 OH2 4108 3.325 3.442 2.725 -0.4331 0.3042 -0.1459 15845TIP3 H1 4109 3.326 3.349 2.703 0.3478 0.1851 0.3235 15845TIP3 H2 4110 3.362 3.485 2.648 0.1134 0.1219 0.0071 15846TIP3 OH2 4111 2.001 3.594 3.924 -0.2566 0.1206 0.2604 15846TIP3 H1 4112 1.946 3.616 4.000 -0.7731 1.1347 -0.3804 15846TIP3 H2 4113 2.071 3.659 3.926 0.8662 -1.0653 0.9745 15847TIP3 OH2 4114 3.600 8.491 3.125 -0.2797 -0.1693 0.7611 15847TIP3 H1 4115 3.564 8.578 3.105 0.4067 0.4578 2.1233 15847TIP3 H2 4116 3.693 8.508 3.143 0.1802 -1.3963 -0.2679 15848TIP3 OH2 4117 1.297 11.215 11.679 -0.1006 -0.1358 0.1072 15848TIP3 H1 4118 1.279 11.129 11.716 -0.5851 0.2005 0.6624 15848TIP3 H2 4119 1.292 11.202 11.584 -0.3643 -0.6733 0.1915 15849TIP3 OH2 4120 4.399 0.873 9.525 0.0052 0.3193 0.0928 15849TIP3 H1 4121 4.452 0.794 9.532 -0.4558 -0.2432 -2.0612 15849TIP3 H2 4122 4.381 0.898 9.616 0.4801 -1.8387 0.8398 15850TIP3 OH2 4123 4.467 1.153 13.193 0.0579 0.3182 0.0246 15850TIP3 H1 4124 4.486 1.077 13.138 -0.6061 0.8257 -0.9331 15850TIP3 H2 4125 4.523 1.142 13.270 0.1705 -0.9863 -0.2339 15851TIP3 OH2 4126 3.107 1.039 12.502 -0.5360 0.1535 -0.0341 15851TIP3 H1 4127 3.011 1.044 12.500 -0.5055 0.8545 -0.1896 15851TIP3 H2 4128 3.135 1.104 12.438 0.0508 0.2493 0.3114 15852TIP3 OH2 4129 10.547 7.481 13.090 -0.7239 -0.0799 -0.4310 15852TIP3 H1 4130 10.575 7.478 12.998 0.8747 -0.1788 0.0232 15852TIP3 H2 4131 10.474 7.542 13.091 -0.4094 0.3472 -1.6892 15853TIP3 OH2 4132 2.078 8.994 12.605 -0.5049 0.0759 0.0501 15853TIP3 H1 4133 1.998 9.045 12.616 0.2221 0.9915 1.4989 15853TIP3 H2 4134 2.084 8.978 12.511 -3.4788 -1.9256 0.0842 15854TIP3 OH2 4135 10.547 7.390 12.080 -0.4383 0.2647 0.5906 15854TIP3 H1 4136 10.549 7.486 12.075 -0.1558 0.1991 -1.8897 15854TIP3 H2 4137 10.470 7.365 12.029 0.0320 -0.8584 0.4171 15855TIP3 OH2 4138 3.556 7.131 4.127 0.0220 -0.4385 -0.1133 15855TIP3 H1 4139 3.504 7.159 4.051 -2.1283 -2.1808 0.6010 15855TIP3 H2 4140 3.591 7.046 4.102 -1.1898 -1.3030 0.9811 15856TIP3 OH2 4141 2.517 8.374 1.472 0.0921 0.3353 0.4834 15856TIP3 H1 4142 2.477 8.293 1.442 2.6852 -1.1696 0.8195 15856TIP3 H2 4143 2.466 8.398 1.550 -1.9095 0.1478 -0.6908 15857TIP3 OH2 4144 6.142 11.246 1.715 0.1977 0.0359 0.0309 15857TIP3 H1 4145 6.222 11.217 1.672 -0.0305 -2.3844 1.0761 15857TIP3 H2 4146 6.141 11.341 1.703 3.2829 0.1721 0.1575 15858TIP3 OH2 4147 7.781 10.928 2.687 -0.1207 0.2349 0.0603 15858TIP3 H1 4148 7.685 10.930 2.677 -0.0514 2.2938 -0.5164 15858TIP3 H2 4149 7.804 10.838 2.664 -1.9325 -0.4173 0.5488 15859TIP3 OH2 4150 6.689 4.585 10.074 -0.9572 -0.1282 0.4783 15859TIP3 H1 4151 6.607 4.544 10.100 -1.3066 -0.8467 -1.5199 15859TIP3 H2 4152 6.747 4.512 10.051 0.0002 0.3877 1.1857 15860TIP3 OH2 4153 6.178 10.220 10.535 0.1974 0.2200 0.6078 15860TIP3 H1 4154 6.264 10.239 10.499 0.6614 1.4192 2.2180 15860TIP3 H2 4155 6.192 10.144 10.591 0.1299 0.2120 0.6140 15861TIP3 OH2 4156 6.909 2.284 10.756 0.1198 -0.3204 0.4382 15861TIP3 H1 4157 7.001 2.306 10.743 -0.5609 2.2444 -0.7978 15861TIP3 H2 4158 6.898 2.284 10.851 0.6912 3.1907 0.6342 15862TIP3 OH2 4159 3.489 10.292 9.887 0.1118 0.1758 -0.4055 15862TIP3 H1 4160 3.412 10.244 9.857 0.3792 0.4668 -1.6176 15862TIP3 H2 4161 3.563 10.238 9.860 0.3624 0.1435 0.3109 15863TIP3 OH2 4162 0.051 8.978 12.928 0.2664 -0.0079 -0.7951 15863TIP3 H1 4163 0.102 8.908 12.888 -2.9750 -2.0343 -1.8106 15863TIP3 H2 4164 -0.000 9.014 12.855 -2.0273 -0.2920 0.5747 15864TIP3 OH2 4165 1.225 7.303 1.108 0.2461 0.0659 0.0888 15864TIP3 H1 4166 1.231 7.236 1.176 2.2824 -0.0961 -0.1806 15864TIP3 H2 4167 1.298 7.362 1.126 0.3010 0.5034 -1.4169 15865TIP3 OH2 4168 8.825 1.994 12.821 0.2027 0.2450 -0.1735 15865TIP3 H1 4169 8.912 2.015 12.855 0.8943 -0.2565 -1.5711 15865TIP3 H2 4170 8.840 1.920 12.761 -0.9570 1.0950 -1.5691 15866TIP3 OH2 4171 9.232 5.010 9.560 0.0575 -0.3487 -0.2570 15866TIP3 H1 4172 9.284 4.942 9.605 1.4368 0.6794 -0.2411 15866TIP3 H2 4173 9.292 5.046 9.494 -0.7891 0.5821 -0.5363 15867TIP3 OH2 4174 8.137 9.184 12.593 -0.6320 -0.3959 -0.4830 15867TIP3 H1 4175 8.203 9.227 12.648 -1.9649 0.0425 0.8568 15867TIP3 H2 4176 8.144 9.228 12.509 -0.5873 1.0894 0.2584 15868TIP3 OH2 4177 4.607 7.279 4.164 -0.3886 -0.6079 -0.0002 15868TIP3 H1 4178 4.677 7.344 4.161 -0.4360 -0.5188 0.7479 15868TIP3 H2 4179 4.560 7.291 4.081 -0.0330 -0.0997 -0.1329 15869TIP3 OH2 4180 3.716 10.768 13.420 -0.4777 -0.3531 -0.2380 15869TIP3 H1 4181 3.646 10.761 13.485 -0.0974 -1.1294 0.0944 15869TIP3 H2 4182 3.741 10.860 13.423 -1.2262 -0.1444 -0.0929 15870TIP3 OH2 4183 6.755 10.881 10.975 0.0721 -0.0325 0.1902 15870TIP3 H1 4184 6.752 10.976 10.964 0.8476 -0.0835 -0.5574 15870TIP3 H2 4185 6.804 10.867 11.056 0.2894 0.1989 0.0985 15871TIP3 OH2 4186 2.702 3.129 0.298 0.0845 -0.4461 0.2692 15871TIP3 H1 4187 2.612 3.145 0.325 -0.9599 -4.9863 0.2970 15871TIP3 H2 4188 2.705 3.154 0.206 -0.4520 1.7957 0.7963 15872TIP3 OH2 4189 0.073 4.901 12.421 -0.5189 0.5414 -0.0665 15872TIP3 H1 4190 0.001 4.903 12.483 0.2719 -0.9081 0.9470 15872TIP3 H2 4191 0.128 4.976 12.446 0.4576 -0.7399 1.8770 15873TIP3 OH2 4192 5.018 8.637 2.829 0.4017 0.5120 0.2865 15873TIP3 H1 4193 4.987 8.707 2.887 0.0566 0.3974 0.2431 15873TIP3 H2 4194 5.056 8.572 2.887 -0.8317 -0.0660 0.4812 15874TIP3 OH2 4195 8.020 9.982 11.781 -0.0162 -0.2513 -0.4304 15874TIP3 H1 4196 8.099 9.946 11.821 -1.0523 -0.8442 1.1766 15874TIP3 H2 4197 7.995 10.056 11.837 -0.4151 0.1648 -1.1269 15875TIP3 OH2 4198 10.879 10.890 9.087 -0.5862 0.5799 0.2089 15875TIP3 H1 4199 10.796 10.846 9.067 -1.6603 3.0063 -1.1122 15875TIP3 H2 4200 10.937 10.865 9.014 -0.9789 0.8751 -0.2066 15876TIP3 OH2 4201 5.596 4.569 1.498 0.4425 -0.3093 0.0132 15876TIP3 H1 4202 5.550 4.629 1.440 1.2008 -0.8234 -1.1647 15876TIP3 H2 4203 5.607 4.618 1.579 -0.5560 0.4690 -0.2979 15877TIP3 OH2 4204 6.002 10.871 10.355 -0.1382 0.5423 0.0238 15877TIP3 H1 4205 6.083 10.826 10.328 -0.3050 -1.1283 2.0888 15877TIP3 H2 4206 5.938 10.801 10.366 -1.6836 1.7579 -0.7590 15878TIP3 OH2 4207 11.611 0.162 0.882 0.1711 0.8220 -0.1827 15878TIP3 H1 4208 11.613 0.255 0.904 0.9470 0.6734 0.4066 15878TIP3 H2 4209 11.601 0.160 0.786 1.2069 1.5206 -0.3119 15879TIP3 OH2 4210 7.802 5.718 11.020 -0.0855 -0.5334 0.0672 15879TIP3 H1 4211 7.874 5.691 11.077 -1.1655 -0.5565 1.4843 15879TIP3 H2 4212 7.830 5.803 10.986 0.7307 -0.6682 0.3622 15880TIP3 OH2 4213 1.857 3.579 10.498 0.0410 0.1969 -0.4678 15880TIP3 H1 4214 1.917 3.519 10.543 -0.7814 -0.1546 0.1849 15880TIP3 H2 4215 1.781 3.525 10.476 -0.2827 0.7694 -0.7699 15881TIP3 OH2 4216 8.846 4.913 12.105 0.2305 -1.1219 -0.2766 15881TIP3 H1 4217 8.799 4.883 12.183 2.0093 -1.0503 0.9016 15881TIP3 H2 4218 8.923 4.857 12.101 0.6025 -0.5537 -1.4895 15882TIP3 OH2 4219 9.532 3.607 11.807 -0.1415 0.0072 0.1068 15882TIP3 H1 4220 9.496 3.540 11.866 0.1150 1.5717 2.1567 15882TIP3 H2 4221 9.461 3.671 11.798 0.0803 0.1383 -0.7340 15883TIP3 OH2 4222 10.907 1.666 0.520 0.3524 0.4026 -0.6344 15883TIP3 H1 4223 10.894 1.581 0.477 -1.5519 0.2961 0.0609 15883TIP3 H2 4224 10.856 1.728 0.468 -2.6289 0.1400 1.7065 15884TIP3 OH2 4225 11.084 10.653 9.456 0.2638 -0.2575 0.5187 15884TIP3 H1 4226 11.145 10.713 9.498 1.2011 0.1062 -1.2556 15884TIP3 H2 4227 11.002 10.702 9.451 1.5293 1.8997 -2.7827 15885TIP3 OH2 4228 6.543 8.644 1.361 0.0689 -0.0285 0.1088 15885TIP3 H1 4229 6.562 8.586 1.435 0.0603 -1.0016 -0.6361 15885TIP3 H2 4230 6.601 8.718 1.374 -0.6181 0.3024 1.6268 15886TIP3 OH2 4231 8.382 8.569 9.708 0.2778 0.3077 0.6079 15886TIP3 H1 4232 8.416 8.481 9.724 2.4334 0.9495 -0.1653 15886TIP3 H2 4233 8.380 8.577 9.613 0.8409 1.3447 0.6752 15887TIP3 OH2 4234 7.255 7.528 8.678 0.4393 -0.2417 -0.0626 15887TIP3 H1 4235 7.321 7.466 8.650 0.2714 0.0282 -1.1057 15887TIP3 H2 4236 7.248 7.591 8.606 -1.8720 -0.9849 -0.5854 15888TIP3 OH2 4237 3.101 6.404 1.534 0.2223 -0.6408 0.4309 15888TIP3 H1 4238 3.193 6.414 1.559 0.8572 1.3349 -2.3193 15888TIP3 H2 4239 3.053 6.411 1.617 2.3863 1.2989 1.6213 15889TIP3 OH2 4240 8.485 11.077 12.060 0.1302 -0.9527 -0.6115 15889TIP3 H1 4241 8.489 11.007 12.125 -1.1657 0.2946 0.8650 15889TIP3 H2 4242 8.501 11.032 11.976 -0.6947 -3.0027 0.2628 15890TIP3 OH2 4243 7.068 2.967 1.012 0.5710 0.0362 -0.1145 15890TIP3 H1 4244 7.055 3.045 0.958 0.8338 1.2238 1.4463 15890TIP3 H2 4245 7.163 2.957 1.016 0.5991 0.5529 0.8792 15891TIP3 OH2 4246 4.897 10.689 1.661 0.0812 -0.4151 -0.4657 15891TIP3 H1 4247 4.891 10.778 1.628 -0.9515 -0.5289 -0.6177 15891TIP3 H2 4248 4.870 10.634 1.588 -2.8480 -0.6361 0.6172 15892TIP3 OH2 4249 9.519 3.848 10.791 0.2747 0.3565 -0.4276 15892TIP3 H1 4250 9.458 3.777 10.811 0.5363 0.4758 0.8283 15892TIP3 H2 4251 9.580 3.850 10.864 0.9400 1.1675 -0.9788 15893TIP3 OH2 4252 0.826 5.480 0.545 -0.3006 -0.0756 0.4904 15893TIP3 H1 4253 0.883 5.557 0.535 1.0161 -0.7759 2.0777 15893TIP3 H2 4254 0.737 5.515 0.542 0.1993 1.1819 -1.1473 15894TIP3 OH2 4255 0.048 0.937 9.525 0.5431 0.8413 -0.3133 15894TIP3 H1 4256 0.052 0.878 9.450 2.5468 2.6470 -1.7002 15894TIP3 H2 4257 0.083 0.885 9.598 -1.1324 -0.8225 -0.6090 15895TIP3 OH2 4258 7.742 2.048 0.284 0.5194 -0.3850 0.5775 15895TIP3 H1 4259 7.679 2.116 0.259 -2.0824 -2.2554 1.5842 15895TIP3 H2 4260 7.728 2.035 0.378 0.8518 -2.3381 0.4007 15896TIP3 OH2 4261 9.702 10.720 13.145 -0.1934 0.4603 0.4661 15896TIP3 H1 4262 9.793 10.725 13.172 -0.6971 -1.1476 2.6912 15896TIP3 H2 4263 9.699 10.647 13.083 0.1396 1.0154 -0.2146 15897TIP3 OH2 4264 9.292 3.929 13.205 -0.4517 0.4634 0.0917 15897TIP3 H1 4265 9.377 3.936 13.161 0.7728 -0.0136 2.2784 15897TIP3 H2 4266 9.286 4.007 13.260 -1.1584 0.1770 0.4406 15898TIP3 OH2 4267 8.085 6.688 11.100 -0.4447 0.0031 -1.0030 15898TIP3 H1 4268 8.128 6.603 11.091 1.8623 1.1044 -1.1123 15898TIP3 H2 4269 8.107 6.717 11.189 -3.2542 -0.4937 -0.0414 15899TIP3 OH2 4270 5.569 1.862 10.443 -0.7121 -0.0802 -0.3872 15899TIP3 H1 4271 5.647 1.808 10.441 -0.8574 -0.2742 -1.4111 15899TIP3 H2 4272 5.549 1.879 10.351 -1.2541 0.8651 -0.1127 15900TIP3 OH2 4273 5.569 8.758 5.475 -0.0127 0.0423 -0.4128 15900TIP3 H1 4274 5.476 8.774 5.454 -0.3230 0.4903 1.1918 15900TIP3 H2 4275 5.609 8.739 5.390 -0.9722 2.7569 -1.6050 15901TIP3 OH2 4276 1.551 10.090 0.896 -0.6255 0.4162 0.1788 15901TIP3 H1 4277 1.477 10.091 0.958 0.0085 0.5441 0.9555 15901TIP3 H2 4278 1.561 10.181 0.869 -1.0450 0.3259 -0.3001 15902TIP3 OH2 4279 2.082 10.467 10.271 0.0540 0.4886 -0.2200 15902TIP3 H1 4280 2.110 10.536 10.210 -0.2993 0.3685 -0.5275 15902TIP3 H2 4281 2.075 10.389 10.217 2.5029 -0.3216 0.5239 15903TIP3 OH2 4282 3.585 8.630 10.386 -0.0427 0.3413 -0.1603 15903TIP3 H1 4283 3.490 8.629 10.391 -0.0594 0.3317 -0.4722 15903TIP3 H2 4284 3.607 8.715 10.349 -0.1348 -1.0847 -3.8580 15904TIP3 OH2 4285 7.892 8.665 12.314 0.2508 0.6552 0.0670 15904TIP3 H1 4286 7.828 8.732 12.288 -0.2163 0.3308 0.3720 15904TIP3 H2 4287 7.842 8.584 12.316 1.0413 0.0952 -1.3631 15905TIP3 OH2 4288 0.413 1.124 12.355 0.0127 0.0234 -0.3194 15905TIP3 H1 4289 0.388 1.068 12.281 3.5818 -0.7996 -1.0624 15905TIP3 H2 4290 0.402 1.069 12.432 -0.9351 -0.0857 -0.5143 15906TIP3 OH2 4291 4.424 9.185 9.582 -0.3745 -0.2379 0.0161 15906TIP3 H1 4292 4.497 9.222 9.633 0.1740 -0.1950 -0.7888 15906TIP3 H2 4293 4.361 9.157 9.649 0.1953 0.0948 0.7147 15907TIP3 OH2 4294 3.723 10.528 9.465 -0.5241 -0.1296 -0.1110 15907TIP3 H1 4295 3.648 10.586 9.478 -0.2786 0.2410 -0.3273 15907TIP3 H2 4296 3.789 10.583 9.424 -0.0476 -0.3946 0.2824 15908TIP3 OH2 4297 3.703 9.796 11.803 -0.2170 -1.0836 -0.0504 15908TIP3 H1 4298 3.743 9.710 11.817 2.2060 0.3721 3.7499 15908TIP3 H2 4299 3.777 9.855 11.791 -1.2313 1.1689 3.2313 15909TIP3 OH2 4300 2.012 9.881 10.024 -0.0748 0.4106 0.0548 15909TIP3 H1 4301 1.916 9.886 10.031 0.0259 0.1056 2.2798 15909TIP3 H2 4302 2.032 9.789 10.041 0.6031 0.3536 -0.9816 15910TIP3 OH2 4303 1.820 6.422 0.919 -0.4073 0.6758 0.2954 15910TIP3 H1 4304 1.848 6.511 0.940 -1.5402 1.3358 -0.8803 15910TIP3 H2 4305 1.727 6.430 0.899 -0.3321 -0.6278 -0.6931 15911TIP3 OH2 4306 7.525 6.566 11.807 0.2510 0.8597 -0.1641 15911TIP3 H1 4307 7.441 6.586 11.766 0.1955 1.1226 0.0766 15911TIP3 H2 4308 7.510 6.580 11.901 -0.3108 -2.0422 0.2702 15912TIP3 OH2 4309 0.419 2.696 12.179 0.0077 -0.2168 0.4297 15912TIP3 H1 4310 0.476 2.661 12.111 0.8623 -0.4260 1.2317 15912TIP3 H2 4311 0.372 2.768 12.137 1.0690 0.1353 -0.1817 15913TIP3 OH2 4312 1.008 8.194 1.547 0.4785 0.4679 -0.4530 15913TIP3 H1 4313 1.010 8.113 1.497 0.0898 1.9023 -2.9389 15913TIP3 H2 4314 0.940 8.247 1.505 -0.4461 1.4865 2.1209 15914TIP3 OH2 4315 8.417 10.560 11.664 -0.0461 0.2022 0.2353 15914TIP3 H1 4316 8.343 10.615 11.691 -1.7463 -2.0552 0.4010 15914TIP3 H2 4317 8.404 10.548 11.569 1.7342 2.0300 -0.3118 15915TIP3 OH2 4318 9.253 7.447 0.077 0.2095 0.0252 0.3061 15915TIP3 H1 4319 9.196 7.371 0.087 0.9013 -0.2711 2.5268 15915TIP3 H2 4320 9.332 7.412 0.036 0.0658 -0.2087 0.2255 15916TIP3 OH2 4321 0.174 7.214 0.528 -0.1203 -0.3815 0.4833 15916TIP3 H1 4322 0.225 7.167 0.462 -0.8480 1.2892 -1.3564 15916TIP3 H2 4323 0.213 7.301 0.532 -2.6900 0.9404 -0.9571 15917TIP3 OH2 4324 10.399 5.806 9.865 -0.7152 -0.4141 -0.2713 15917TIP3 H1 4325 10.411 5.826 9.772 -0.2372 0.5613 -0.0082 15917TIP3 H2 4326 10.452 5.727 9.879 -0.1207 -0.0892 -0.6394 15918TIP3 OH2 4327 2.957 8.866 2.055 0.3807 0.1161 0.2884 15918TIP3 H1 4328 2.989 8.916 1.981 -0.7572 -1.7228 -1.5575 15918TIP3 H2 4329 3.004 8.782 2.050 -2.2350 -1.4338 -0.6509 15919TIP3 OH2 4330 2.139 7.376 4.616 0.2047 0.0174 -0.5790 15919TIP3 H1 4331 2.156 7.426 4.536 -1.0567 1.1124 -0.2041 15919TIP3 H2 4332 2.106 7.292 4.586 0.4135 0.1585 -1.2179 15920TIP3 OH2 4333 5.035 11.279 3.241 -0.4901 0.4390 -0.1185 15920TIP3 H1 4334 5.086 11.254 3.164 -1.8264 0.1955 -0.9526 15920TIP3 H2 4335 5.046 11.207 3.302 -0.4067 0.0665 -0.5718 15921TIP3 OH2 4336 6.317 9.599 12.442 0.2918 -0.2588 -0.2276 15921TIP3 H1 4337 6.349 9.509 12.441 0.3139 -0.2504 -0.5197 15921TIP3 H2 4338 6.393 9.651 12.415 0.1172 -0.2091 -0.6238 15922TIP3 OH2 4339 3.551 6.689 12.724 0.2987 0.6439 0.5545 15922TIP3 H1 4340 3.587 6.695 12.636 0.5430 1.3789 0.6975 15922TIP3 H2 4341 3.617 6.642 12.774 0.6797 1.2259 0.6088 15923TIP3 OH2 4342 6.488 6.855 11.563 0.3246 -0.4678 0.2789 15923TIP3 H1 4343 6.450 6.931 11.518 1.0735 -0.0644 0.3094 15923TIP3 H2 4344 6.424 6.831 11.630 -1.2230 -1.6092 -1.5178 15924TIP3 OH2 4345 1.731 10.303 0.882 -0.3711 -0.3292 0.7361 15924TIP3 H1 4346 1.738 10.209 0.900 0.7386 -0.4388 -0.1475 15924TIP3 H2 4347 1.815 10.339 0.912 0.1886 -0.0122 -1.0782 15925TIP3 OH2 4348 2.891 10.746 1.972 -0.1022 0.0436 -0.2667 15925TIP3 H1 4349 2.917 10.660 1.939 -2.0095 -0.1242 -1.5034 15925TIP3 H2 4350 2.919 10.807 1.904 -0.0176 0.2405 -0.0566 15926TIP3 OH2 4351 2.871 2.343 9.289 0.1692 -0.0718 -0.6113 15926TIP3 H1 4352 2.953 2.392 9.299 -0.5853 0.9571 0.8427 15926TIP3 H2 4353 2.818 2.399 9.232 -1.1795 1.5590 2.0744 15927TIP3 OH2 4354 8.333 10.234 11.101 0.1717 0.4918 0.6824 15927TIP3 H1 4355 8.401 10.300 11.086 1.0220 -0.3211 0.8040 15927TIP3 H2 4356 8.379 10.164 11.148 -0.4997 -0.5352 -0.1497 15928TIP3 OH2 4357 6.235 8.082 1.133 0.5676 -0.0450 -0.0372 15928TIP3 H1 4358 6.307 8.025 1.158 1.8415 2.0914 1.4682 15928TIP3 H2 4359 6.215 8.056 1.043 -0.5610 -4.3770 1.2261 15929TIP3 OH2 4360 4.837 6.543 9.580 -0.1912 -0.3699 0.1832 15929TIP3 H1 4361 4.747 6.536 9.612 -0.0959 1.0240 0.8348 15929TIP3 H2 4362 4.834 6.505 9.492 -1.1947 -1.2149 0.5582 15930TIP3 OH2 4363 5.473 2.492 9.823 -0.1295 0.0856 -0.1341 15930TIP3 H1 4364 5.547 2.509 9.881 -1.1248 1.1510 0.8654 15930TIP3 H2 4365 5.460 2.397 9.829 -0.6140 0.2420 1.9206 15931TIP3 OH2 4366 1.837 0.874 10.929 0.1735 -0.5253 -0.2491 15931TIP3 H1 4367 1.823 0.918 10.845 0.3886 -0.4308 -0.2345 15931TIP3 H2 4368 1.879 0.940 10.984 -0.7723 -0.2872 0.2200 15932TIP3 OH2 4369 5.397 4.233 2.753 -0.0542 0.4837 -0.3258 15932TIP3 H1 4370 5.383 4.200 2.842 -0.2774 0.7806 -0.2473 15932TIP3 H2 4371 5.444 4.316 2.765 0.8346 0.0257 -0.5381 15933TIP3 OH2 4372 11.094 4.828 13.448 0.0578 0.0064 0.2725 15933TIP3 H1 4373 11.190 4.838 13.447 0.1878 -1.1516 -0.3012 15933TIP3 H2 4374 11.079 4.748 13.498 -0.3481 -1.9739 -2.7680 15934TIP3 OH2 4375 7.627 10.675 0.695 0.0084 -0.5355 -0.0060 15934TIP3 H1 4376 7.569 10.617 0.646 -0.7650 -0.4813 0.8121 15934TIP3 H2 4377 7.635 10.753 0.639 -1.3389 -0.2262 0.1882 15935TIP3 OH2 4378 2.373 10.505 13.394 -0.5838 -0.0538 0.1747 15935TIP3 H1 4379 2.404 10.433 13.338 -0.0639 0.6380 -0.4556 15935TIP3 H2 4380 2.414 10.488 13.479 0.8382 0.3452 -0.4026 15936TIP3 OH2 4381 6.217 7.086 11.122 -0.0571 1.0282 -0.3141 15936TIP3 H1 4382 6.177 7.077 11.209 0.7189 2.7512 0.2594 15936TIP3 H2 4383 6.189 7.008 11.075 -0.7901 0.2280 1.3680 15937TIP3 OH2 4384 7.894 10.357 10.590 0.6510 -0.1991 -0.2112 15937TIP3 H1 4385 7.985 10.386 10.591 0.7762 -0.5879 0.7143 15937TIP3 H2 4386 7.853 10.409 10.520 1.0599 1.6270 0.8338 15938TIP3 OH2 4387 3.395 -0.019 12.073 0.5118 -0.3530 0.9928 15938TIP3 H1 4388 3.442 0.041 12.014 -0.1212 -0.6898 0.1152 15938TIP3 H2 4389 3.422 0.008 12.161 0.8706 0.6902 0.5862 15939TIP3 OH2 4390 10.549 1.512 12.461 0.8950 0.4918 0.0410 15939TIP3 H1 4391 10.573 1.439 12.403 2.3877 -0.1076 1.3268 15939TIP3 H2 4392 10.456 1.499 12.479 1.3345 -1.7369 1.0373 15940TIP3 OH2 4393 10.997 10.955 10.682 -0.6318 0.5266 -0.3829 15940TIP3 H1 4394 10.997 10.932 10.589 -0.5416 -1.1109 -0.0007 15940TIP3 H2 4395 11.090 10.961 10.705 -0.5890 -1.5899 0.1590 15941TIP3 OH2 4396 7.900 8.614 8.966 -0.3834 0.4827 -0.1069 15941TIP3 H1 4397 7.861 8.578 8.886 1.1558 -0.0531 -0.6406 15941TIP3 H2 4398 7.990 8.636 8.941 0.1677 0.1803 1.5204 15942TIP3 OH2 4399 1.812 6.803 0.472 -0.2581 -0.0939 0.0522 15942TIP3 H1 4400 1.832 6.849 0.553 0.3733 -0.7818 0.3002 15942TIP3 H2 4401 1.874 6.730 0.470 -0.7297 -0.4878 -0.7019 15943TIP3 OH2 4402 11.146 9.616 10.911 0.3693 -0.7352 -1.2785 15943TIP3 H1 4403 11.071 9.659 10.952 -0.3663 -1.9750 -1.3116 15943TIP3 H2 4404 11.171 9.675 10.840 2.2084 1.9379 1.3265 15944TIP3 OH2 4405 7.560 10.922 8.704 -0.3986 -0.5264 0.6281 15944TIP3 H1 4406 7.632 10.934 8.765 -1.2657 1.7538 1.2996 15944TIP3 H2 4407 7.599 10.931 8.618 0.1511 0.5850 0.9818 15945TIP3 OH2 4408 4.901 3.217 12.237 0.2496 0.5695 -0.2298 15945TIP3 H1 4409 4.883 3.258 12.322 -2.2758 1.8164 -1.2587 15945TIP3 H2 4410 4.975 3.266 12.202 -1.2977 2.9009 -0.4695 15946TIP3 OH2 4411 10.981 9.945 1.957 -0.2952 -0.2621 0.3541 15946TIP3 H1 4412 11.046 10.011 1.934 -1.1869 0.1165 -1.2500 15946TIP3 H2 4413 11.025 9.861 1.941 -0.3200 -0.0071 -1.1904 15947TIP3 OH2 4414 8.309 1.926 9.434 0.5105 -0.3675 -0.7390 15947TIP3 H1 4415 8.271 1.944 9.520 -2.0800 1.5432 -2.1453 15947TIP3 H2 4416 8.330 2.012 9.399 1.5863 -1.1242 -2.0319 15948TIP3 OH2 4417 7.387 5.488 9.983 0.2060 0.0988 -0.1480 15948TIP3 H1 4418 7.365 5.404 9.942 -1.2619 0.0747 0.6355 15948TIP3 H2 4419 7.328 5.495 10.058 1.1990 1.2425 0.5709 15949TIP3 OH2 4420 5.053 6.777 2.971 0.1691 -0.4637 0.4164 15949TIP3 H1 4421 4.987 6.803 2.907 -0.1915 -0.4626 0.7875 15949TIP3 H2 4422 5.060 6.682 2.962 1.1608 -0.3190 -0.6231 15950TIP3 OH2 4423 6.833 4.501 11.650 -0.4736 -0.1482 -0.4010 15950TIP3 H1 4424 6.925 4.480 11.637 -0.4936 0.3061 -1.3618 15950TIP3 H2 4425 6.819 4.490 11.744 0.8631 0.9655 -0.0383 15951TIP3 OH2 4426 6.564 8.230 1.689 -0.0804 -0.0960 -0.1397 15951TIP3 H1 4427 6.537 8.312 1.731 -3.3674 -1.2335 0.2213 15951TIP3 H2 4428 6.608 8.181 1.758 -1.1850 -0.0020 0.6580 15952TIP3 OH2 4429 4.982 9.627 12.799 0.0705 -0.0215 0.5624 15952TIP3 H1 4430 4.971 9.533 12.805 -0.0391 -0.1033 -0.7735 15952TIP3 H2 4431 4.894 9.663 12.808 -0.0247 -0.1121 0.0221 15953TIP3 OH2 4432 5.943 9.907 11.075 0.1958 -0.1037 -0.0658 15953TIP3 H1 4433 6.018 9.875 11.025 -0.4155 0.2131 -1.2172 15953TIP3 H2 4434 5.971 9.901 11.167 2.0319 1.0241 -0.4891 15954TIP3 OH2 4435 0.777 0.356 0.005 0.1992 -0.1268 0.5663 15954TIP3 H1 4436 0.728 0.429 -0.033 1.3342 0.2976 -0.1176 15954TIP3 H2 4437 0.719 0.322 0.073 -1.2454 0.0559 -0.5250 15955TIP3 OH2 4438 1.316 11.346 12.593 -0.3043 0.4425 -0.0540 15955TIP3 H1 4439 1.397 11.395 12.605 -0.7083 0.8679 1.1070 15955TIP3 H2 4440 1.262 11.370 12.669 -0.4226 -2.0186 0.7355 15956TIP3 OH2 4441 7.229 11.041 9.880 -0.1871 0.0155 0.1436 15956TIP3 H1 4442 7.198 10.961 9.838 1.6584 -0.4274 -0.4724 15956TIP3 H2 4443 7.152 11.097 9.886 -1.1503 -1.1458 -0.9766 15957TIP3 OH2 4444 8.100 8.591 2.396 0.4144 -0.1596 -0.4653 15957TIP3 H1 4445 8.117 8.685 2.397 1.0120 -0.0890 4.2814 15957TIP3 H2 4446 8.005 8.584 2.401 0.4285 0.3116 0.8307 15958TIP3 OH2 4447 11.497 5.594 11.148 -0.0186 -0.2488 -0.3633 15958TIP3 H1 4448 11.489 5.500 11.131 0.0034 -0.2755 -0.2248 15958TIP3 H2 4449 11.507 5.633 11.062 -0.0753 -0.3693 -0.4249 15959TIP3 OH2 4450 3.281 8.653 11.658 0.2291 -0.1517 0.3477 15959TIP3 H1 4451 3.315 8.664 11.747 2.2667 0.2048 -0.4206 15959TIP3 H2 4452 3.216 8.723 11.649 1.9868 1.6095 0.6863 15960TIP3 OH2 4453 7.582 8.626 10.492 -0.3320 -0.6232 -0.7356 15960TIP3 H1 4454 7.541 8.552 10.448 2.8855 -2.2057 -1.4295 15960TIP3 H2 4455 7.668 8.593 10.518 0.9222 2.6344 -0.2526 15961TIP3 OH2 4456 4.097 10.495 11.283 -0.0069 0.3431 -0.1859 15961TIP3 H1 4457 4.121 10.402 11.276 0.6741 0.3512 1.4918 15961TIP3 H2 4458 4.131 10.521 11.369 0.2196 2.2690 -0.8276 15962TIP3 OH2 4459 8.609 9.205 12.645 -0.0637 -0.2247 0.0869 15962TIP3 H1 4460 8.616 9.121 12.600 0.1725 1.1919 -2.7753 15962TIP3 H2 4461 8.696 9.220 12.682 -0.4313 -1.7028 1.6738 15963TIP3 OH2 4462 6.853 4.365 8.600 -0.0566 -0.4464 0.6017 15963TIP3 H1 4463 6.804 4.288 8.571 -1.8030 -0.2065 2.6434 15963TIP3 H2 4464 6.805 4.439 8.562 2.0667 -0.2573 -2.0161 15964TIP3 OH2 4465 5.763 9.436 8.762 -0.2114 0.7999 -0.0795 15964TIP3 H1 4466 5.711 9.513 8.783 -0.4765 0.7978 -0.7064 15964TIP3 H2 4467 5.839 9.442 8.819 0.0452 1.8193 -0.5067 15965TIP3 OH2 4468 4.721 10.609 10.417 -0.2186 -0.0435 -0.3874 15965TIP3 H1 4469 4.686 10.667 10.350 2.1048 3.7470 1.3540 15965TIP3 H2 4470 4.683 10.641 10.499 0.9525 -1.1813 0.6516 15966TIP3 OH2 4471 9.354 7.514 10.943 0.1571 0.0117 0.5016 15966TIP3 H1 4472 9.325 7.513 11.034 -1.6231 -0.0593 -0.0223 15966TIP3 H2 4473 9.355 7.422 10.917 1.5793 -0.0500 0.6863 15967TIP3 OH2 4474 3.112 9.206 11.020 0.0928 -0.4396 0.6756 15967TIP3 H1 4475 3.154 9.146 11.083 1.3097 1.3586 1.6621 15967TIP3 H2 4476 3.032 9.234 11.065 0.5309 0.1895 1.0728 15968TIP3 OH2 4477 9.921 11.260 12.572 0.3697 0.1397 0.0010 15968TIP3 H1 4478 9.897 11.168 12.580 0.4848 0.0823 -0.3323 15968TIP3 H2 4479 10.014 11.260 12.549 0.2176 0.3257 -0.6270 15969TIP3 OH2 4480 1.345 11.003 13.445 0.2763 -0.2433 -0.0709 15969TIP3 H1 4481 1.347 11.026 13.538 -0.1941 -1.9137 0.3977 15969TIP3 H2 4482 1.364 10.909 13.443 1.2229 -0.0634 -1.7597 15970TIP3 OH2 4483 2.109 8.527 13.175 -0.2816 0.6388 -0.8904 15970TIP3 H1 4484 2.102 8.525 13.271 0.3634 1.3210 -0.8181 15970TIP3 H2 4485 2.195 8.490 13.156 -1.1514 -1.2377 -1.3381 15971TIP3 OH2 4486 5.234 11.134 10.725 -0.2922 0.0166 -0.3585 15971TIP3 H1 4487 5.211 11.042 10.738 -0.2674 -0.0844 -1.0229 15971TIP3 H2 4488 5.178 11.182 10.786 0.0144 -0.4674 0.3217 15972TIP3 OH2 4489 3.605 0.366 12.901 -0.0741 0.1183 -0.0437 15972TIP3 H1 4490 3.582 0.444 12.953 1.4198 -1.1796 2.8310 15972TIP3 H2 4491 3.581 0.292 12.957 0.2816 -1.4581 -1.8731 15973TIP3 OH2 4492 8.966 3.785 0.787 0.0222 0.0287 0.0270 15973TIP3 H1 4493 8.961 3.752 0.697 0.0294 1.6539 -0.5975 15973TIP3 H2 4494 9.029 3.727 0.830 -0.5099 -1.2077 -0.8035 15974TIP3 OH2 4495 2.512 7.052 11.570 -0.2996 -0.3426 -0.4858 15974TIP3 H1 4496 2.431 7.087 11.607 1.1924 1.3951 1.4121 15974TIP3 H2 4497 2.498 6.957 11.566 -1.8862 -0.2417 1.2034 15975TIP3 OH2 4498 8.377 2.977 9.152 -0.0590 0.7332 -0.2108 15975TIP3 H1 4499 8.438 3.006 9.084 1.0045 -1.4106 -0.2493 15975TIP3 H2 4500 8.409 3.018 9.232 0.5602 0.7863 -0.4800 15976TIP3 OH2 4501 10.729 6.387 10.446 0.5740 0.4427 0.1371 15976TIP3 H1 4502 10.696 6.448 10.379 2.3772 2.1219 0.6962 15976TIP3 H2 4503 10.782 6.325 10.396 1.2864 1.2302 -0.1166 15977TIP3 OH2 4504 7.222 3.871 10.899 -0.8256 -0.1754 -0.2134 15977TIP3 H1 4505 7.202 3.951 10.947 -0.4691 -0.3329 0.2002 15977TIP3 H2 4506 7.229 3.803 10.966 1.3751 -0.0770 -0.2782 15978TIP3 OH2 4507 3.490 8.211 9.999 0.0461 -0.0807 -0.2052 15978TIP3 H1 4508 3.438 8.152 9.945 0.4725 -0.5206 -0.1457 15978TIP3 H2 4509 3.559 8.156 10.035 0.2726 0.3916 0.0978 15979TIP3 OH2 4510 9.768 2.535 10.826 -0.2915 0.0381 -0.4316 15979TIP3 H1 4511 9.805 2.448 10.818 0.4668 0.4067 -1.1427 15979TIP3 H2 4512 9.690 2.524 10.880 -0.2938 -1.0960 -0.6548 15980TIP3 OH2 4513 9.645 11.001 8.829 -0.3451 0.0090 -0.2503 15980TIP3 H1 4514 9.727 11.042 8.855 -0.1099 0.3636 -1.5080 15980TIP3 H2 4515 9.661 10.968 8.740 -1.0405 -1.3902 0.1037 15981TIP3 OH2 4516 9.701 3.626 11.554 0.7239 0.5587 -0.5018 15981TIP3 H1 4517 9.660 3.612 11.640 3.0158 2.0082 0.9285 15981TIP3 H2 4518 9.705 3.538 11.515 -0.5027 -0.1076 0.7704 15982TIP3 OH2 4519 6.516 10.008 9.155 0.7829 -0.2135 -0.1917 15982TIP3 H1 4520 6.503 10.049 9.069 2.4582 0.2003 -0.2851 15982TIP3 H2 4521 6.468 9.925 9.150 1.9035 -0.8007 -2.0007 15983TIP3 OH2 4522 9.343 1.291 12.444 -0.6112 0.9033 0.9185 15983TIP3 H1 4523 9.255 1.314 12.474 -1.2146 0.1164 -0.1927 15983TIP3 H2 4524 9.332 1.208 12.399 0.8101 0.5229 1.2225 15984TIP3 OH2 4525 3.074 7.794 1.620 0.2141 -0.3409 -0.2646 15984TIP3 H1 4526 3.098 7.853 1.548 1.8316 -0.1758 0.3683 15984TIP3 H2 4527 3.036 7.718 1.576 -0.7271 0.5949 -1.1644 15985TIP3 OH2 4528 0.045 5.522 3.388 0.8165 0.2047 -0.3320 15985TIP3 H1 4529 -0.024 5.537 3.323 0.9144 -0.0413 -0.4925 15985TIP3 H2 4530 0.013 5.448 3.440 0.1495 1.1782 0.7094 15986TIP3 OH2 4531 6.628 8.188 11.274 -0.1988 0.0076 0.6869 15986TIP3 H1 4532 6.703 8.224 11.226 0.4795 0.3399 1.9586 15986TIP3 H2 4533 6.599 8.260 11.330 -1.7888 0.0400 -0.1090 15987TIP3 OH2 4534 5.937 8.920 11.804 0.5381 -0.0522 -0.5668 15987TIP3 H1 4535 5.990 8.995 11.830 -1.6627 1.1041 1.0099 15987TIP3 H2 4536 5.849 8.941 11.836 -0.8618 -1.9250 -2.8197 15988TIP3 OH2 4537 0.685 10.133 0.905 -0.1019 -0.2897 0.1568 15988TIP3 H1 4538 0.591 10.117 0.898 0.1534 -1.8829 0.0687 15988TIP3 H2 4539 0.715 10.073 0.973 0.9018 0.0074 -0.0065 15989TIP3 OH2 4540 10.172 11.273 12.883 -0.1763 0.3019 -0.4241 15989TIP3 H1 4541 10.251 11.220 12.891 -0.1968 0.2909 -0.2901 15989TIP3 H2 4542 10.181 11.318 12.799 0.3540 0.9312 -0.0406 15990TIP3 OH2 4543 10.295 8.722 10.223 -0.7119 0.2066 -0.5042 15990TIP3 H1 4544 10.311 8.791 10.288 -0.9757 -0.2533 0.0582 15990TIP3 H2 4545 10.239 8.659 10.268 0.2013 -0.7968 -0.7299 15991TIP3 OH2 4546 5.701 9.132 1.671 0.5611 -0.3485 -0.4265 15991TIP3 H1 4547 5.635 9.106 1.607 -0.7444 0.3162 0.6149 15991TIP3 H2 4548 5.776 9.161 1.618 0.6174 -2.4717 -1.6341 15992TIP3 OH2 4549 7.906 6.784 2.876 -0.0482 -0.0238 0.2695 15992TIP3 H1 4550 7.813 6.806 2.886 -0.5958 -2.4160 1.0680 15992TIP3 H2 4551 7.916 6.763 2.783 -0.6750 -1.1648 0.4447 15993TIP3 OH2 4552 10.705 6.158 9.744 -0.3908 0.5751 0.5490 15993TIP3 H1 4553 10.734 6.245 9.716 1.3304 -0.7073 -1.9997 15993TIP3 H2 4554 10.644 6.129 9.677 -0.2006 -0.5645 0.8409 15994TIP3 OH2 4555 10.219 3.029 3.877 0.1920 0.4711 -0.1631 15994TIP3 H1 4556 10.187 3.117 3.897 -0.1320 0.8871 -2.3142 15994TIP3 H2 4557 10.204 3.018 3.783 1.3857 -1.4172 -0.1948 15995TIP3 OH2 4558 11.525 11.406 9.272 -0.2675 0.4366 0.2783 15995TIP3 H1 4559 11.519 11.402 9.177 1.2278 2.2382 0.0389 15995TIP3 H2 4560 11.617 11.385 9.291 -0.2674 1.1782 1.2003 15996TIP3 OH2 4561 8.658 10.976 9.844 -0.0245 -0.3983 -0.4094 15996TIP3 H1 4562 8.595 10.996 9.913 0.5927 -0.9283 0.3265 15996TIP3 H2 4563 8.607 10.928 9.778 -0.6152 0.0987 -0.3252 15997TIP3 OH2 4564 1.173 0.308 9.575 1.0475 0.4312 0.3220 15997TIP3 H1 4565 1.098 0.269 9.621 0.6460 1.1879 0.3248 15997TIP3 H2 4566 1.222 0.233 9.541 -1.0626 -0.0665 -1.8632 15998TIP3 OH2 4567 7.240 0.827 8.574 0.2675 -0.5427 0.2114 15998TIP3 H1 4568 7.208 0.809 8.485 0.6603 0.4637 -0.1491 15998TIP3 H2 4569 7.333 0.845 8.563 0.1903 0.2373 0.7285 15999TIP3 OH2 4570 7.073 11.326 13.429 -0.0056 0.2154 -0.0888 15999TIP3 H1 4571 7.090 11.294 13.341 1.0188 -1.3021 0.6103 15999TIP3 H2 4572 7.152 11.304 13.479 -0.9734 0.0339 1.4576 16000TIP3 OH2 4573 10.164 4.037 9.882 -0.3752 -0.3122 -0.1420 16000TIP3 H1 4574 10.160 3.975 9.809 -0.2936 -0.3194 -0.1408 16000TIP3 H2 4575 10.074 4.041 9.915 -0.0496 -1.8627 1.0435 16001TIP3 OH2 4576 1.078 3.822 11.233 -0.4279 -0.1586 -0.3976 16001TIP3 H1 4577 1.165 3.842 11.268 -0.2812 -2.0214 0.4447 16001TIP3 H2 4578 1.019 3.881 11.280 0.0375 -1.0665 1.4465 16002TIP3 OH2 4579 3.209 1.238 11.966 -0.2599 -0.1595 -0.5245 16002TIP3 H1 4580 3.159 1.286 11.900 1.0000 0.0690 -1.3549 16002TIP3 H2 4581 3.300 1.267 11.953 0.3484 -1.8086 -0.1877 16003TIP3 OH2 4582 0.735 9.732 2.422 -0.1280 0.2991 0.1631 16003TIP3 H1 4583 0.770 9.725 2.510 -0.7431 -0.4402 0.3646 16003TIP3 H2 4584 0.715 9.825 2.411 -0.7792 0.2896 1.1053 16004TIP3 OH2 4585 2.569 10.048 2.990 0.4564 -0.4823 -0.0489 16004TIP3 H1 4586 2.660 10.079 2.995 1.0308 -2.1679 1.2187 16004TIP3 H2 4587 2.557 10.022 2.899 0.0148 3.0267 -1.1113 16005TIP3 OH2 4588 4.500 1.019 9.045 -1.1727 0.2226 -0.0248 16005TIP3 H1 4589 4.535 0.997 8.959 -1.0690 0.3179 -0.0065 16005TIP3 H2 4590 4.565 0.987 9.107 -1.6417 -0.6106 0.0537 16006TIP3 OH2 4591 0.509 7.213 9.422 0.0827 -0.6671 -0.0934 16006TIP3 H1 4592 0.439 7.226 9.486 -0.1578 -1.9578 -0.0654 16006TIP3 H2 4593 0.472 7.153 9.357 0.1210 1.0458 -1.7957 16007TIP3 OH2 4594 8.002 7.510 11.544 -0.8523 -0.2389 -0.4713 16007TIP3 H1 4595 7.997 7.423 11.584 -0.3938 0.5446 1.3832 16007TIP3 H2 4596 8.080 7.549 11.582 -1.5709 1.3341 -0.5542 16008TIP3 OH2 4597 4.308 1.636 12.695 -0.7324 0.4433 0.5190 16008TIP3 H1 4598 4.332 1.620 12.786 0.1856 0.7751 0.3562 16008TIP3 H2 4599 4.265 1.721 12.696 -0.1372 0.7552 0.5725 16009TIP3 OH2 4600 5.638 8.656 12.612 0.3542 0.1134 -0.7138 16009TIP3 H1 4601 5.566 8.710 12.643 0.3730 -0.7429 0.9219 16009TIP3 H2 4602 5.716 8.697 12.650 0.4268 -0.6347 -0.0166 16010TIP3 OH2 4603 5.673 9.407 3.855 0.5671 -0.1552 -0.8958 16010TIP3 H1 4604 5.752 9.421 3.909 0.0070 -0.0256 -0.0944 16010TIP3 H2 4605 5.680 9.473 3.786 -0.8375 2.6711 1.4787 16011TIP3 OH2 4606 9.805 10.179 12.590 0.5605 0.7141 0.2752 16011TIP3 H1 4607 9.828 10.149 12.678 1.8398 3.0122 0.7923 16011TIP3 H2 4608 9.718 10.141 12.574 0.5949 -0.3148 2.2270 16012TIP3 OH2 4609 4.490 4.761 2.785 -0.4961 0.0392 -0.0631 16012TIP3 H1 4610 4.545 4.826 2.742 0.0324 -0.6835 -0.4984 16012TIP3 H2 4611 4.416 4.812 2.820 -1.7856 0.5416 -3.1127 16013TIP3 OH2 4612 1.150 11.530 9.460 -0.0586 0.3282 0.0393 16013TIP3 H1 4613 1.062 11.558 9.484 0.4151 1.3020 0.7581 16013TIP3 H2 4614 1.188 11.500 9.543 -0.3354 -1.9650 -0.5928 16014TIP3 OH2 4615 9.001 0.044 9.837 0.1826 -0.1060 -0.0991 16014TIP3 H1 4616 9.079 0.026 9.784 0.8862 -1.1508 1.2452 16014TIP3 H2 4617 8.939 -0.025 9.811 0.7761 -1.0389 0.8844 16015TIP3 OH2 4618 4.347 8.131 13.591 0.7845 0.0560 -0.2754 16015TIP3 H1 4619 4.372 8.134 13.499 -1.9510 -0.2022 -1.1084 16015TIP3 H2 4620 4.398 8.059 13.628 1.6994 -0.0217 -1.6186 16016TIP3 OH2 4621 7.107 7.338 10.442 0.5224 -0.4183 0.2972 16016TIP3 H1 4622 7.055 7.260 10.424 -0.7426 0.4650 -0.0222 16016TIP3 H2 4623 7.054 7.389 10.503 0.7366 0.7633 -0.4574 16017TIP3 OH2 4624 1.531 9.511 0.877 0.5737 0.2356 0.1769 16017TIP3 H1 4625 1.564 9.426 0.908 1.1157 0.2791 -0.2718 16017TIP3 H2 4626 1.595 9.575 0.909 -0.5102 0.6500 1.6524 16018TIP3 OH2 4627 6.610 10.785 0.097 0.0042 -0.2051 -0.1201 16018TIP3 H1 4628 6.682 10.724 0.114 -0.0506 -0.2284 0.0303 16018TIP3 H2 4629 6.571 10.755 0.015 -0.9099 -1.2215 0.6568 16019TIP3 OH2 4630 7.264 10.009 9.841 -0.3067 -0.2079 0.5232 16019TIP3 H1 4631 7.347 10.041 9.878 -1.7936 2.0298 2.2676 16019TIP3 H2 4632 7.258 9.919 9.871 1.8396 -0.6938 -0.3314 16020TIP3 OH2 4633 11.156 6.313 13.382 -0.2299 -0.3170 -0.2115 16020TIP3 H1 4634 11.080 6.369 13.368 1.1516 1.3949 -1.2037 16020TIP3 H2 4635 11.209 6.360 13.446 1.5711 0.2349 -2.0093 16021TIP3 OH2 4636 7.380 1.527 4.225 0.0931 -0.2564 -0.1487 16021TIP3 H1 4637 7.302 1.509 4.173 -1.4255 0.2355 1.8188 16021TIP3 H2 4638 7.385 1.623 4.226 2.1932 -0.2566 -2.2159 16022TIP3 OH2 4639 9.043 9.298 9.715 -0.1235 -0.1161 -0.6989 16022TIP3 H1 4640 8.963 9.350 9.712 0.1465 0.4226 0.4891 16022TIP3 H2 4641 9.057 9.281 9.809 0.1885 -1.7399 -1.0094 16023TIP3 OH2 4642 11.404 0.538 12.073 0.2550 -0.1174 -0.3933 16023TIP3 H1 4643 11.321 0.536 12.024 -0.6284 -0.5014 1.0504 16023TIP3 H2 4644 11.410 0.628 12.105 0.2748 -0.1598 -0.2806 16024TIP3 OH2 4645 11.570 6.601 12.215 -0.0690 -0.5424 0.0234 16024TIP3 H1 4646 11.652 6.647 12.236 -0.3903 -0.3602 0.9512 16024TIP3 H2 4647 11.571 6.591 12.120 1.3840 -1.1898 0.0750 16025TIP3 OH2 4648 8.242 11.316 9.435 -0.1481 0.2383 -0.1783 16025TIP3 H1 4649 8.196 11.345 9.514 1.3025 0.8915 0.4745 16025TIP3 H2 4650 8.333 11.341 9.451 0.4641 -1.1463 -1.3435 16026TIP3 OH2 4651 9.789 6.215 12.321 -0.1195 0.4218 -0.4284 16026TIP3 H1 4652 9.710 6.259 12.353 0.3143 -0.2116 1.6436 16026TIP3 H2 4653 9.858 6.242 12.381 1.0095 0.0388 -1.5125 16027TIP3 OH2 4654 7.573 4.385 10.490 -0.0423 -0.3635 -0.3269 16027TIP3 H1 4655 7.563 4.304 10.440 -0.1962 -1.0197 0.7515 16027TIP3 H2 4656 7.624 4.361 10.567 -0.6079 0.4198 0.3235 16028TIP3 OH2 4657 2.844 8.222 9.902 -0.1766 -0.7554 -0.2301 16028TIP3 H1 4658 2.846 8.151 9.966 -0.1098 0.9049 1.7142 16028TIP3 H2 4659 2.932 8.224 9.865 0.2486 -0.7459 0.7763 16029TIP3 OH2 4660 8.191 1.365 0.021 0.4408 0.1597 0.1692 16029TIP3 H1 4661 8.115 1.314 0.051 -0.5903 0.7737 -1.2777 16029TIP3 H2 4662 8.169 1.389 -0.069 2.2961 0.5125 -0.2192 16030TIP3 OH2 4663 5.228 7.451 0.856 -0.3140 -0.0561 0.0245 16030TIP3 H1 4664 5.205 7.388 0.789 -1.1546 0.7097 -0.4351 16030TIP3 H2 4665 5.324 7.448 0.860 -0.3528 -1.7211 0.4019 16031TIP3 OH2 4666 5.799 9.209 2.282 -0.2241 0.4931 0.8791 16031TIP3 H1 4667 5.775 9.208 2.189 0.6064 -0.3793 0.6582 16031TIP3 H2 4668 5.795 9.302 2.307 1.6489 1.0276 -0.5932 16032TIP3 OH2 4669 4.381 6.411 10.993 -0.7631 0.0138 -0.4256 16032TIP3 H1 4670 4.384 6.458 11.077 -0.2585 0.1483 -0.5130 16032TIP3 H2 4671 4.301 6.443 10.951 0.6349 2.4864 -1.4435 16033TIP3 OH2 4672 9.993 0.411 9.730 0.2463 0.4050 -0.7149 16033TIP3 H1 4673 10.013 0.388 9.639 0.3101 -1.9437 -0.1671 16033TIP3 H2 4674 10.054 0.358 9.782 -0.0285 1.4395 0.7275 16034TIP3 OH2 4675 10.202 1.262 10.681 0.5419 -0.4961 -0.4860 16034TIP3 H1 4676 10.228 1.278 10.771 -0.3023 -0.0762 -0.3134 16034TIP3 H2 4677 10.272 1.302 10.628 1.0481 -0.7662 -0.0301 16035TIP3 OH2 4678 0.279 4.429 9.449 -0.0248 -0.3388 -0.2215 16035TIP3 H1 4679 0.194 4.453 9.487 0.7551 1.5539 0.4313 16035TIP3 H2 4680 0.308 4.354 9.501 1.3420 2.5709 3.6087 16036TIP3 OH2 4681 4.810 1.369 11.686 0.0910 -0.6500 0.5400 16036TIP3 H1 4682 4.869 1.426 11.636 -0.0178 -1.0924 -0.0973 16036TIP3 H2 4683 4.866 1.296 11.714 -0.1494 -1.0754 -0.0742 16037TIP3 OH2 4684 1.014 2.073 12.824 0.5090 -0.2389 0.2506 16037TIP3 H1 4685 1.053 2.032 12.901 -0.6005 3.2739 2.9985 16037TIP3 H2 4686 1.064 2.153 12.812 0.6555 -0.7025 -2.8375 16038TIP3 OH2 4687 6.077 10.385 10.112 0.2994 0.0297 -0.4225 16038TIP3 H1 4688 5.993 10.404 10.072 0.0274 0.5266 0.3438 16038TIP3 H2 4689 6.055 10.345 10.196 0.8515 -1.1802 -0.8291 16039TIP3 OH2 4690 10.195 10.117 12.882 0.1168 -0.0921 -0.0766 16039TIP3 H1 4691 10.221 10.197 12.836 2.6062 0.0964 1.4528 16039TIP3 H2 4692 10.249 10.117 12.961 0.2389 -3.3068 -0.0449 16040TIP3 OH2 4693 9.172 8.299 3.674 0.1080 -0.7125 0.1278 16040TIP3 H1 4694 9.193 8.262 3.760 -3.2219 0.1034 1.4878 16040TIP3 H2 4695 9.102 8.242 3.641 -0.7651 0.7090 -0.5712 16041TIP3 OH2 4696 11.478 8.082 13.369 -0.5498 0.0930 0.0930 16041TIP3 H1 4697 11.389 8.050 13.352 -1.7265 2.2270 1.7922 16041TIP3 H2 4698 11.501 8.130 13.289 -0.2840 -1.6612 -0.9355 16042TIP3 OH2 4699 1.095 0.353 11.182 0.1689 0.1679 -0.3507 16042TIP3 H1 4700 1.127 0.318 11.099 -0.1641 -1.1223 0.0394 16042TIP3 H2 4701 1.125 0.290 11.248 -1.8718 -0.3041 0.2006 16043TIP3 OH2 4702 9.111 5.634 3.929 0.2758 -0.3102 0.3637 16043TIP3 H1 4703 9.111 5.584 3.847 0.3568 -0.4242 0.4337 16043TIP3 H2 4704 9.077 5.720 3.904 -0.7550 -0.6832 0.4194 16044TIP3 OH2 4705 6.301 10.274 0.464 0.5185 -0.1047 0.3435 16044TIP3 H1 4706 6.225 10.263 0.521 0.9718 -0.9868 0.8101 16044TIP3 H2 4707 6.292 10.202 0.400 -0.1963 1.1011 -0.9725 16045TIP3 OH2 4708 8.266 8.918 4.865 -0.1187 0.1049 -0.1118 16045TIP3 H1 4709 8.335 8.970 4.906 -1.1789 -0.7531 3.0865 16045TIP3 H2 4710 8.201 8.983 4.838 0.0449 0.6657 0.8020 16046TIP3 OH2 4711 8.827 2.463 11.818 0.2047 -0.2947 0.6103 16046TIP3 H1 4712 8.734 2.485 11.819 -0.0830 -1.4807 1.7803 16046TIP3 H2 4713 8.869 2.535 11.866 0.3061 1.6699 -2.1731 16047TIP3 OH2 4714 2.233 9.109 11.378 -0.1556 0.1832 0.4228 16047TIP3 H1 4715 2.304 9.144 11.324 -0.2045 -1.4814 -0.7891 16047TIP3 H2 4716 2.188 9.047 11.321 -1.5728 -0.0134 1.7035 16048TIP3 OH2 4717 2.748 7.449 1.287 0.3573 -0.2055 0.0705 16048TIP3 H1 4718 2.654 7.432 1.301 -0.0806 1.6088 -0.4107 16048TIP3 H2 4719 2.750 7.533 1.242 2.2140 -0.5613 -0.5702 16049TIP3 OH2 4720 3.302 7.059 1.826 0.8046 0.4154 0.3590 16049TIP3 H1 4721 3.225 7.097 1.869 -0.0323 -0.2538 -0.4945 16049TIP3 H2 4722 3.269 6.980 1.783 1.9450 0.1954 -0.1554 16050TIP3 OH2 4723 8.999 0.307 10.764 0.3113 -0.5223 -0.6022 16050TIP3 H1 4724 8.916 0.274 10.729 -0.5204 1.8594 -1.0097 16050TIP3 H2 4725 8.992 0.292 10.859 -1.5154 1.4437 -0.3596 16051TIP3 OH2 4726 6.781 1.636 12.869 0.0189 -0.2266 -0.0571 16051TIP3 H1 4727 6.731 1.554 12.876 -1.7635 0.9220 1.6285 16051TIP3 H2 4728 6.724 1.695 12.821 0.3802 0.6795 0.6030 16052TIP3 OH2 4729 9.503 7.625 13.269 -0.1652 0.3156 -0.0114 16052TIP3 H1 4730 9.460 7.710 13.269 1.4681 1.2452 -1.9088 16052TIP3 H2 4731 9.544 7.618 13.356 -0.7778 1.2115 0.3564 16053TIP3 OH2 4732 10.236 6.349 1.497 -0.5976 -0.1175 0.8275 16053TIP3 H1 4733 10.164 6.294 1.527 -1.6481 0.8211 0.1388 16053TIP3 H2 4734 10.195 6.409 1.435 0.7974 0.4339 0.4087 16054TIP3 OH2 4735 1.839 10.468 11.028 -0.1950 0.3209 0.3159 16054TIP3 H1 4736 1.909 10.473 10.962 1.0246 -0.0487 1.5408 16054TIP3 H2 4737 1.759 10.459 10.977 0.9251 -2.8434 -1.1594 16055TIP3 OH2 4738 9.320 3.383 8.374 -0.8097 0.1075 0.0552 16055TIP3 H1 4739 9.245 3.441 8.386 -1.7720 -0.9270 -0.7910 16055TIP3 H2 4740 9.395 3.442 8.366 -1.0637 1.1305 3.5280 16056TIP3 OH2 4741 5.849 2.473 0.352 -0.4770 -0.0097 0.1944 16056TIP3 H1 4742 5.812 2.422 0.424 -0.9515 1.2156 0.8396 16056TIP3 H2 4743 5.899 2.409 0.301 -1.3655 -1.1922 0.7532 16057TIP3 OH2 4744 3.709 7.585 11.603 -0.1667 -0.4677 0.4724 16057TIP3 H1 4745 3.750 7.590 11.689 -0.5562 -0.8724 0.6820 16057TIP3 H2 4746 3.659 7.504 11.604 -1.4761 0.3137 0.4360 16058TIP3 OH2 4747 10.403 5.214 12.725 -0.1506 0.2863 -0.4137 16058TIP3 H1 4748 10.488 5.260 12.726 -0.7554 1.8240 -3.6798 16058TIP3 H2 4749 10.339 5.283 12.744 -0.7700 -0.5682 0.6452 16059TIP3 OH2 4750 7.485 1.393 9.335 -0.1012 -0.0198 -0.4324 16059TIP3 H1 4751 7.485 1.482 9.369 -1.8433 0.7554 -2.3227 16059TIP3 H2 4752 7.430 1.344 9.396 0.7058 0.2100 0.5035 16060TIP3 OH2 4753 8.689 9.956 10.004 0.1407 0.1294 -0.0158 16060TIP3 H1 4754 8.784 9.970 9.993 0.2279 -0.6524 -0.3667 16060TIP3 H2 4755 8.674 9.965 10.098 0.4969 0.6493 -0.0044 16061TIP3 OH2 4756 5.985 8.675 11.296 -0.1361 -0.1863 -0.4042 16061TIP3 H1 4757 6.008 8.768 11.284 -0.3049 -0.1300 -0.2903 16061TIP3 H2 4758 6.019 8.632 11.217 2.7316 -0.5566 0.8978 16062TIP3 OH2 4759 5.661 4.850 11.830 0.1886 -0.7920 0.0877 16062TIP3 H1 4760 5.579 4.885 11.796 -0.4405 -0.2030 2.0901 16062TIP3 H2 4761 5.704 4.811 11.754 -0.4862 1.6176 -1.6321 16063TIP3 OH2 4762 8.363 2.101 8.866 0.2693 -0.0220 0.2982 16063TIP3 H1 4763 8.427 2.099 8.938 -1.6513 -1.5799 2.1027 16063TIP3 H2 4764 8.367 2.014 8.828 -0.2643 0.1132 -0.0705 16064TIP3 OH2 4765 1.164 9.973 12.594 0.3562 0.0791 -0.0868 16064TIP3 H1 4766 1.092 10.031 12.618 0.4920 0.1816 0.0724 16064TIP3 H2 4767 1.154 9.961 12.499 0.3761 0.4308 -0.1352 16065TIP3 OH2 4768 11.030 5.805 12.166 0.1957 0.4479 0.1876 16065TIP3 H1 4769 10.967 5.821 12.095 0.3562 -1.1140 -0.3539 16065TIP3 H2 4770 10.987 5.742 12.223 1.0600 -0.2618 0.0778 16066TIP3 OH2 4771 6.220 4.037 10.949 0.0295 -0.1205 -0.0810 16066TIP3 H1 4772 6.253 4.124 10.928 -1.0704 0.5655 0.8493 16066TIP3 H2 4773 6.214 4.037 11.045 -0.4918 -1.0237 -0.1042 16067TIP3 OH2 4774 3.005 9.950 13.281 -0.0212 -0.3039 0.0484 16067TIP3 H1 4775 2.959 9.907 13.209 -1.0181 -0.8138 0.9645 16067TIP3 H2 4776 2.935 9.982 13.338 0.7545 -0.3090 1.0257 16068TIP3 OH2 4777 1.420 5.741 8.802 -0.3172 0.4509 -0.0620 16068TIP3 H1 4778 1.427 5.710 8.712 -1.0628 0.3710 -0.0971 16068TIP3 H2 4779 1.326 5.752 8.817 -0.3132 -0.8536 1.1368 16069TIP3 OH2 4780 6.802 2.597 9.819 0.6620 0.5018 -0.0149 16069TIP3 H1 4781 6.777 2.569 9.907 0.0451 -0.6228 -0.5225 16069TIP3 H2 4782 6.752 2.677 9.804 -1.4741 -0.8168 -0.3717 16070TIP3 OH2 4783 9.717 8.260 0.397 -0.2344 -0.1890 0.5836 16070TIP3 H1 4784 9.779 8.325 0.363 0.3730 -1.1025 -0.0932 16070TIP3 H2 4785 9.683 8.300 0.477 0.7370 0.6169 0.6230 16071TIP3 OH2 4786 8.700 10.277 8.688 -0.3462 -0.3239 0.4954 16071TIP3 H1 4787 8.640 10.214 8.728 -1.7198 0.0844 -0.8145 16071TIP3 H2 4788 8.663 10.363 8.709 0.9969 0.0440 1.4734 16072TIP3 OH2 4789 5.760 7.742 10.865 0.4628 0.1760 0.4349 16072TIP3 H1 4790 5.686 7.701 10.820 0.0512 1.5369 -0.1544 16072TIP3 H2 4791 5.833 7.682 10.849 -0.0049 -0.0809 -0.8625 16073TIP3 OH2 4792 6.121 8.111 2.869 -0.4516 0.1359 -0.2796 16073TIP3 H1 4793 6.065 8.107 2.792 0.5306 -1.2225 -0.9673 16073TIP3 H2 4794 6.067 8.075 2.939 -0.6526 -0.6147 -0.8096 16074TIP3 OH2 4795 2.031 8.325 1.056 -0.1517 -0.2390 0.0102 16074TIP3 H1 4796 2.098 8.288 0.999 -0.2051 -0.7333 0.2621 16074TIP3 H2 4797 1.988 8.249 1.096 -1.9647 -0.0075 -1.3725 16075TIP3 OH2 4798 11.262 5.804 1.630 -0.3454 0.4961 0.2310 16075TIP3 H1 4799 11.253 5.859 1.707 -0.3339 -0.4878 0.9617 16075TIP3 H2 4800 11.271 5.715 1.665 1.5894 0.2204 -0.8094 16076TIP3 OH2 4801 2.905 8.466 13.422 0.0186 -0.9586 0.0637 16076TIP3 H1 4802 2.907 8.561 13.413 -0.7062 -0.8581 0.8343 16076TIP3 H2 4803 2.914 8.451 13.516 -1.2957 -1.5910 0.1012 16077TIP3 OH2 4804 6.307 11.386 3.083 -0.3589 0.1194 -0.1674 16077TIP3 H1 4805 6.236 11.449 3.099 -0.0627 0.1792 1.0650 16077TIP3 H2 4806 6.374 11.411 3.146 0.8551 0.1769 -1.4477 16078TIP3 OH2 4807 7.908 6.153 13.183 0.2269 0.0907 0.4752 16078TIP3 H1 4808 7.874 6.131 13.096 0.5751 -2.6575 0.9285 16078TIP3 H2 4809 7.840 6.206 13.223 -0.9680 -0.5200 -0.6791 16079TIP3 OH2 4810 3.741 5.445 9.729 0.0477 -0.0820 -0.5743 16079TIP3 H1 4811 3.768 5.428 9.639 2.5019 0.7661 -0.0670 16079TIP3 H2 4812 3.669 5.508 9.721 1.0134 0.9063 -1.9423 16080TIP3 OH2 4813 5.012 2.740 10.347 -0.2144 0.1815 0.3099 16080TIP3 H1 4814 5.065 2.777 10.418 -2.3685 -3.3661 4.2346 16080TIP3 H2 4815 5.074 2.692 10.293 1.2144 0.5987 1.5086 16081TIP3 OH2 4816 10.618 1.135 13.128 0.1444 0.3475 -0.3021 16081TIP3 H1 4817 10.591 1.162 13.216 1.1156 0.7165 -0.1060 16081TIP3 H2 4818 10.574 1.051 13.114 -0.5258 0.5943 0.2768 16082TIP3 OH2 4819 9.894 9.070 12.850 0.1120 -0.1893 -0.0249 16082TIP3 H1 4820 9.941 9.153 12.845 0.7041 -0.4946 0.4436 16082TIP3 H2 4821 9.840 9.078 12.929 -0.3506 0.0159 -0.3585 16083TIP3 OH2 4822 6.139 8.684 9.212 -0.5841 0.4551 0.2025 16083TIP3 H1 4823 6.122 8.612 9.152 -0.5976 -0.6209 1.4445 16083TIP3 H2 4824 6.054 8.702 9.253 -0.3832 0.5069 0.6043 16084TIP3 OH2 4825 11.036 9.401 9.294 -0.1109 -0.4348 0.6122 16084TIP3 H1 4826 11.012 9.478 9.243 0.6702 -0.4037 0.2777 16084TIP3 H2 4827 11.130 9.391 9.280 -0.1124 -1.1558 1.0538 16085TIP3 OH2 4828 1.644 5.653 11.316 -0.1679 0.1510 0.3444 16085TIP3 H1 4829 1.577 5.615 11.373 -0.2323 1.4324 1.1596 16085TIP3 H2 4830 1.598 5.669 11.233 -0.2164 -1.2058 0.0801 16086TIP3 OH2 4831 7.572 6.562 12.953 -0.3622 -0.1895 -0.0129 16086TIP3 H1 4832 7.645 6.624 12.955 0.1760 -0.8273 1.2789 16086TIP3 H2 4833 7.557 6.546 12.860 0.4852 0.7162 -0.3216 16087TIP3 OH2 4834 3.553 1.891 2.316 0.2712 -0.0488 0.0418 16087TIP3 H1 4835 3.517 1.807 2.344 -0.1014 0.4156 1.0388 16087TIP3 H2 4836 3.476 1.942 2.291 0.2565 0.7185 1.5248 16088TIP3 OH2 4837 7.043 2.274 1.169 -0.2806 0.8658 -0.3782 16088TIP3 H1 4838 6.972 2.339 1.171 -0.4712 0.7521 -1.9996 16088TIP3 H2 4839 7.015 2.210 1.103 1.3676 0.8958 -1.1708 16089TIP3 OH2 4840 5.749 3.632 12.651 0.0572 0.0470 -0.8927 16089TIP3 H1 4841 5.730 3.683 12.729 -1.0266 1.4994 -2.0614 16089TIP3 H2 4842 5.763 3.696 12.582 1.1295 -1.1927 -1.8975 16090TIP3 OH2 4843 10.396 8.099 10.725 0.5226 0.1320 -0.6828 16090TIP3 H1 4844 10.365 8.190 10.732 0.8561 0.2659 -0.8976 16090TIP3 H2 4845 10.489 8.107 10.708 0.2506 -0.1836 -2.6242 16091TIP3 OH2 4846 10.869 8.685 9.754 -0.1070 -0.5213 0.5990 16091TIP3 H1 4847 10.782 8.644 9.758 -0.7919 0.7536 -0.4320 16091TIP3 H2 4848 10.928 8.613 9.732 -1.2706 -1.0214 -1.1906 16092TIP3 OH2 4849 10.708 4.922 9.824 -0.0862 0.0550 0.0378 16092TIP3 H1 4850 10.722 4.828 9.826 1.0461 0.2312 1.0396 16092TIP3 H2 4851 10.633 4.937 9.881 -0.3894 -0.2409 -0.2756 16093TIP3 OH2 4852 11.246 9.400 9.876 0.2880 0.9824 0.5870 16093TIP3 H1 4853 11.186 9.327 9.862 0.3156 0.4705 2.7542 16093TIP3 H2 4854 11.190 9.476 9.886 0.2154 1.1400 -0.8632 16094TIP3 OH2 4855 6.062 8.212 11.453 0.1152 0.3786 -0.3786 16094TIP3 H1 4856 6.157 8.215 11.452 0.1786 1.5280 1.7444 16094TIP3 H2 4857 6.035 8.287 11.400 0.4523 0.9966 0.3009 16095TIP3 OH2 4858 10.911 11.228 12.353 0.8286 -0.0717 0.1601 16095TIP3 H1 4859 10.919 11.226 12.448 0.9321 -1.7404 0.1467 16095TIP3 H2 4860 10.988 11.277 12.324 1.3660 -0.4495 0.8980 16096TIP3 OH2 4861 7.072 0.423 11.112 0.5813 0.0544 -0.5506 16096TIP3 H1 4862 7.043 0.392 11.026 0.1813 1.9094 -1.1304 16096TIP3 H2 4863 7.112 0.346 11.152 -0.1627 -1.1414 -1.9597 16097TIP3 OH2 4864 5.976 10.297 10.342 0.1761 -0.3255 -0.3188 16097TIP3 H1 4865 6.044 10.268 10.402 1.6224 0.2247 -1.6382 16097TIP3 H2 4866 5.895 10.288 10.392 1.2896 -0.1144 1.6244 16098TIP3 OH2 4867 10.161 8.446 9.246 0.0021 0.2821 0.3284 16098TIP3 H1 4868 10.168 8.475 9.155 1.5090 -0.4981 0.1574 16098TIP3 H2 4869 10.219 8.371 9.252 0.1831 0.5031 2.0218 16099TIP3 OH2 4870 0.548 3.671 1.924 0.2135 0.6202 0.2884 16099TIP3 H1 4871 0.568 3.578 1.932 0.3556 0.5719 -0.5194 16099TIP3 H2 4872 0.633 3.714 1.916 0.2479 1.0086 2.1630 16100TIP3 OH2 4873 7.498 11.068 9.771 0.7144 -0.6814 -0.2790 16100TIP3 H1 4874 7.448 11.065 9.689 -1.1821 -0.2472 0.8001 16100TIP3 H2 4875 7.434 11.047 9.839 1.9263 0.2699 1.2231 16101TIP3 OH2 4876 8.347 2.522 8.772 0.0721 -0.4552 -0.0177 16101TIP3 H1 4877 8.288 2.448 8.757 1.3153 -1.9415 2.0069 16101TIP3 H2 4878 8.378 2.545 8.685 -1.9044 -0.9321 -0.9178 16102TIP3 OH2 4879 1.068 8.645 4.066 0.1511 -0.5096 0.7231 16102TIP3 H1 4880 1.127 8.697 4.011 -0.9690 1.9256 1.6929 16102TIP3 H2 4881 1.126 8.585 4.113 1.7474 1.0558 0.8546 16103TIP3 OH2 4882 8.606 4.909 12.311 0.1887 -1.0600 -0.3066 16103TIP3 H1 4883 8.657 4.842 12.358 -1.5703 -0.9915 1.8937 16103TIP3 H2 4884 8.577 4.968 12.380 2.6321 2.8066 -2.2406 16104TIP3 OH2 4885 9.686 8.353 1.492 -0.0826 -0.7465 -0.0086 16104TIP3 H1 4886 9.634 8.273 1.496 -0.4604 -0.4795 0.6291 16104TIP3 H2 4887 9.639 8.407 1.428 -0.7775 -0.3948 0.7712 16105TIP3 OH2 4888 6.314 4.886 11.658 -0.5410 -0.2636 -0.2079 16105TIP3 H1 4889 6.291 4.848 11.573 0.7029 1.2795 -1.2866 16105TIP3 H2 4890 6.289 4.979 11.651 2.2737 0.5984 -0.0330 16106TIP3 OH2 4891 6.598 1.565 11.704 0.8650 -0.1654 -0.2533 16106TIP3 H1 4892 6.525 1.503 11.695 1.5626 -1.1330 0.5286 16106TIP3 H2 4893 6.556 1.647 11.728 0.0126 -0.6655 0.0405 16107TIP3 OH2 4894 2.093 5.605 1.229 0.2470 0.3619 -0.3299 16107TIP3 H1 4895 2.170 5.607 1.286 -0.5905 0.0719 0.8563 16107TIP3 H2 4896 2.067 5.697 1.220 0.0361 0.3645 0.2646 16108TIP3 OH2 4897 7.194 9.514 2.444 -0.1093 -0.8220 -0.3030 16108TIP3 H1 4898 7.167 9.604 2.463 2.2310 -0.1641 0.1609 16108TIP3 H2 4899 7.241 9.521 2.361 0.9255 -1.4382 0.2178 16109TIP3 OH2 4900 3.952 2.880 2.505 0.4264 0.8563 0.0443 16109TIP3 H1 4901 3.908 2.834 2.577 -0.1981 0.3937 -0.6240 16109TIP3 H2 4902 4.019 2.818 2.475 -0.5953 0.2508 -1.0365 16110TIP3 OH2 4903 6.080 9.493 9.672 0.2088 -0.2150 0.5666 16110TIP3 H1 4904 6.110 9.535 9.592 -3.3369 2.1039 0.2274 16110TIP3 H2 4905 6.103 9.556 9.741 -0.5191 -0.1551 0.7605 16111TIP3 OH2 4906 5.542 8.579 3.382 -0.0876 -0.3591 0.2136 16111TIP3 H1 4907 5.576 8.493 3.355 -1.9830 -0.7264 -1.1980 16111TIP3 H2 4908 5.560 8.636 3.307 -1.0017 -0.1405 0.1579 16112TIP3 OH2 4909 6.908 9.464 12.395 -0.4032 0.1037 0.4372 16112TIP3 H1 4910 6.897 9.463 12.490 1.0382 4.2569 0.8273 16112TIP3 H2 4911 6.998 9.433 12.380 -0.2762 0.4342 0.5200 16113TIP3 OH2 4912 7.520 4.676 2.212 -0.1651 0.5123 0.0940 16113TIP3 H1 4913 7.534 4.651 2.121 0.0739 0.4277 0.1523 16113TIP3 H2 4914 7.475 4.602 2.251 4.5687 -2.0569 1.4605 16114TIP3 OH2 4915 2.407 2.224 12.587 -0.2002 -0.1642 -0.0515 16114TIP3 H1 4916 2.323 2.253 12.550 -1.7871 -0.7239 2.7938 16114TIP3 H2 4917 2.423 2.284 12.660 1.9185 -0.0954 -0.5127 16115TIP3 OH2 4918 11.189 3.073 1.832 -0.2682 0.3848 -0.1455 16115TIP3 H1 4919 11.101 3.096 1.804 0.2674 0.7986 -1.5736 16115TIP3 H2 4920 11.246 3.134 1.784 0.8995 -0.9858 -0.5655 16116TIP3 OH2 4921 7.326 7.095 11.180 -0.3382 0.7899 0.2416 16116TIP3 H1 4922 7.295 7.105 11.090 -1.3119 -2.6845 0.0545 16116TIP3 H2 4923 7.283 7.167 11.228 -1.5650 1.3894 -1.6535 16117TIP3 OH2 4924 8.557 4.535 4.363 0.0907 -0.6596 0.5589 16117TIP3 H1 4925 8.493 4.541 4.434 -0.4355 -0.0853 0.0521 16117TIP3 H2 4926 8.570 4.441 4.349 -0.4292 -0.7775 0.8609 16118TIP3 OH2 4927 4.966 11.282 10.553 -0.2595 -0.1996 -0.2992 16118TIP3 H1 4928 5.052 11.321 10.539 -0.6012 -0.0422 -2.2786 16118TIP3 H2 4929 4.907 11.356 10.566 -0.4651 -0.1760 -1.3147 16119TIP3 OH2 4930 4.678 6.247 11.564 -0.4508 -0.5750 0.4173 16119TIP3 H1 4931 4.729 6.251 11.644 -2.1884 -0.7141 1.5777 16119TIP3 H2 4932 4.705 6.164 11.523 0.3676 -0.5579 0.8978 16120TIP3 OH2 4933 10.907 8.787 10.023 0.1772 -0.2450 -0.1532 16120TIP3 H1 4934 10.901 8.746 9.937 0.7357 -1.3184 0.2929 16120TIP3 H2 4935 10.989 8.835 10.021 0.3612 -0.5543 -0.1100 16121TIP3 OH2 4936 5.385 11.140 12.223 0.3619 -0.3189 -0.1214 16121TIP3 H1 4937 5.424 11.173 12.141 -1.0912 2.0230 0.0185 16121TIP3 H2 4938 5.441 11.176 12.292 0.5129 -0.7350 -0.0235 16122TIP3 OH2 4939 10.475 10.205 10.560 0.4798 -0.8179 -0.5092 16122TIP3 H1 4940 10.438 10.226 10.474 -0.5536 0.5817 0.2382 16122TIP3 H2 4941 10.407 10.153 10.604 0.2039 0.0781 0.1445 16123TIP3 OH2 4942 2.555 10.323 9.396 -0.3083 -0.1992 0.3718 16123TIP3 H1 4943 2.514 10.291 9.316 1.9252 1.3750 -1.5414 16123TIP3 H2 4944 2.649 10.313 9.382 0.2517 1.9110 1.9547 16124TIP3 OH2 4945 4.085 1.364 10.205 -0.1638 0.2900 -0.0736 16124TIP3 H1 4946 4.093 1.290 10.146 0.7218 -0.9054 1.4630 16124TIP3 H2 4947 4.105 1.441 10.151 -0.0958 -0.6751 -1.4610 16125TIP3 OH2 4948 6.120 11.275 10.073 0.2609 0.2338 0.2727 16125TIP3 H1 4949 6.206 11.298 10.109 0.5303 -1.8050 1.0611 16125TIP3 H2 4950 6.081 11.217 10.139 -1.1858 0.0839 -0.6658 16126TIP3 OH2 4951 5.667 7.326 4.440 -0.1201 0.2451 -0.3876 16126TIP3 H1 4952 5.744 7.294 4.488 -0.5937 0.8222 0.7950 16126TIP3 H2 4953 5.677 7.290 4.352 1.5597 0.3883 -0.2918 16127TIP3 OH2 4954 4.378 3.141 0.597 -0.2772 -0.6370 -0.3223 16127TIP3 H1 4955 4.410 3.191 0.521 0.0798 -3.1405 -1.9190 16127TIP3 H2 4956 4.340 3.208 0.654 -0.4139 1.4073 -2.6028 16128TIP3 OH2 4957 6.213 7.078 9.995 0.3690 0.0001 0.1738 16128TIP3 H1 4958 6.163 7.048 9.919 -0.3249 -0.5129 0.8143 16128TIP3 H2 4959 6.237 7.168 9.974 -0.3355 0.0661 -0.3975 16129TIP3 OH2 4960 8.965 8.653 0.055 0.1092 -0.8099 0.1517 16129TIP3 H1 4961 8.880 8.697 0.051 0.0597 -0.8478 0.7166 16129TIP3 H2 4962 9.010 8.693 0.129 -0.5092 -2.6918 1.6421 16130TIP3 OH2 4963 11.575 9.849 10.677 0.2790 0.0985 0.2974 16130TIP3 H1 4964 11.567 9.847 10.581 -0.6148 -2.2338 0.3470 16130TIP3 H2 4965 11.526 9.927 10.703 0.1084 0.4972 -1.1064 16131TIP3 OH2 4966 1.368 4.069 10.080 -1.1950 -0.4510 0.0024 16131TIP3 H1 4967 1.293 4.082 10.023 -0.0545 -0.3986 -1.5602 16131TIP3 H2 4968 1.397 4.158 10.102 -0.9352 -0.4526 -0.3203 16132TIP3 OH2 4969 10.741 7.468 9.053 -0.2765 0.3662 -0.7765 16132TIP3 H1 4970 10.681 7.480 8.979 -0.2923 3.3575 -0.3906 16132TIP3 H2 4971 10.827 7.457 9.011 -0.1860 2.6478 -1.3545 16133TIP3 OH2 4972 11.020 1.013 8.604 0.7745 0.4391 -0.1465 16133TIP3 H1 4973 10.988 1.046 8.688 0.3299 1.1657 -0.5970 16133TIP3 H2 4974 11.073 0.937 8.628 2.5120 1.9199 1.0102 16134TIP3 OH2 4975 7.177 4.505 0.666 0.5999 -0.1794 0.3579 16134TIP3 H1 4976 7.190 4.448 0.742 -1.1183 1.1625 1.7526 16134TIP3 H2 4977 7.169 4.592 0.704 0.6167 0.6456 -1.4795 16135TIP3 OH2 4978 3.441 10.632 1.839 -0.3528 0.9236 0.1153 16135TIP3 H1 4979 3.490 10.564 1.792 -1.1593 -0.5371 1.2860 16135TIP3 H2 4980 3.482 10.636 1.926 0.3791 2.7576 -0.2697 16136TIP3 OH2 4981 10.789 9.601 4.325 0.1567 -0.1648 -0.2008 16136TIP3 H1 4982 10.838 9.524 4.297 0.2525 -0.1236 -0.1446 16136TIP3 H2 4983 10.718 9.566 4.378 0.1351 -0.2227 -0.2667 16137TIP3 OH2 4984 0.099 0.036 0.157 -0.2891 0.2235 0.0562 16137TIP3 H1 4985 0.061 0.024 0.070 0.4018 0.7769 -0.3342 16137TIP3 H2 4986 0.037 0.093 0.202 -0.3196 0.4825 -0.3039 16138TIP3 OH2 4987 11.550 0.225 10.237 0.4843 0.3055 -0.1238 16138TIP3 H1 4988 11.514 0.184 10.159 0.3414 -1.0062 0.5996 16138TIP3 H2 4989 11.505 0.310 10.243 0.1246 0.1963 -1.1633 16139TIP3 OH2 4990 4.135 6.806 12.856 -0.0625 -0.5109 -0.1790 16139TIP3 H1 4991 4.045 6.825 12.881 -0.5522 -0.8110 -1.6060 16139TIP3 H2 4992 4.187 6.873 12.900 -1.1293 0.4815 -0.3861 16140TIP3 OH2 4993 11.279 0.010 10.906 -0.0192 -0.1041 0.5359 16140TIP3 H1 4994 11.337 0.077 10.943 0.8989 1.4546 -3.3087 16140TIP3 H2 4995 11.260 0.041 10.818 -2.2915 -3.3616 -0.2745 16141TIP3 OH2 4996 7.070 6.626 2.631 -0.0477 -0.1961 0.5796 16141TIP3 H1 4997 7.023 6.542 2.631 0.1091 -0.3122 1.9729 16141TIP3 H2 4998 7.124 6.622 2.710 2.8772 -0.3528 -1.2964 16142TIP3 OH2 4999 8.400 10.448 9.454 0.1602 1.0174 0.0776 16142TIP3 H1 5000 8.353 10.518 9.410 1.5148 1.7056 -0.3459 16142TIP3 H2 5001 8.425 10.388 9.384 0.2770 0.8816 0.2354 16143TIP3 OH2 5002 7.250 0.188 0.039 0.0181 0.0481 0.4266 16143TIP3 H1 5003 7.309 0.197 0.114 -1.3213 3.1189 1.2718 16143TIP3 H2 5004 7.308 0.165 -0.034 1.8862 0.5488 1.6721 16144TIP3 OH2 5005 7.119 4.718 8.774 -0.1097 -0.3212 0.1640 16144TIP3 H1 5006 7.195 4.766 8.740 -1.5676 1.3232 -0.9428 16144TIP3 H2 5007 7.150 4.627 8.781 1.7689 0.1736 -0.8718 16145TIP3 OH2 5008 0.437 9.256 12.542 0.3250 -0.6652 0.1626 16145TIP3 H1 5009 0.374 9.270 12.471 0.0301 -0.1421 0.5219 16145TIP3 H2 5010 0.432 9.336 12.594 1.9452 -0.2215 -0.2977 16146TIP3 OH2 5011 9.120 7.360 8.532 -0.3223 -0.6346 -0.1920 16146TIP3 H1 5012 9.038 7.341 8.577 -0.5888 -1.5359 -1.0364 16146TIP3 H2 5013 9.158 7.274 8.513 0.5005 -0.2402 -0.3695 16147TIP3 OH2 5014 7.868 8.485 11.365 -0.6634 0.2521 0.4753 16147TIP3 H1 5015 7.908 8.503 11.451 -0.2671 1.2419 0.0977 16147TIP3 H2 5016 7.813 8.408 11.380 -0.1443 0.0545 1.4800 16148TIP3 OH2 5017 7.719 6.264 8.406 -0.6957 1.0606 0.5969 16148TIP3 H1 5018 7.766 6.248 8.488 -1.0657 3.1402 1.2837 16148TIP3 H2 5019 7.633 6.296 8.434 -1.4944 0.0911 -0.6422 16149TIP3 OH2 5020 1.762 2.328 11.169 0.1923 0.2037 -0.0106 16149TIP3 H1 5021 1.684 2.372 11.134 0.9006 0.8474 -0.8303 16149TIP3 H2 5022 1.784 2.378 11.248 -0.1282 0.1209 0.1337 16150TIP3 OH2 5023 10.182 5.976 12.140 0.2909 -0.2487 0.1351 16150TIP3 H1 5024 10.111 5.912 12.142 -1.5851 1.6571 -1.2351 16150TIP3 H2 5025 10.187 6.004 12.048 1.3234 1.2668 0.6072 16151TIP3 OH2 5026 4.000 6.429 12.710 0.4142 0.5160 0.2452 16151TIP3 H1 5027 4.080 6.480 12.718 0.0415 1.2579 -0.4793 16151TIP3 H2 5028 4.011 6.380 12.628 0.9123 -0.8502 1.1155 16152TIP3 OH2 5029 9.097 11.547 8.425 0.0373 -0.2144 0.2784 16152TIP3 H1 5030 9.077 11.589 8.342 0.5719 0.8035 0.6532 16152TIP3 H2 5031 9.011 11.524 8.462 -0.3062 1.0712 0.3267 16153TIP3 OH2 5032 6.445 7.373 11.452 -0.0161 -0.0086 0.8055 16153TIP3 H1 5033 6.402 7.428 11.386 2.4918 -1.1685 -2.0195 16153TIP3 H2 5034 6.463 7.433 11.525 -2.2030 1.5388 0.1767 16154TIP3 OH2 5035 0.493 4.556 9.089 -0.8079 0.2950 0.5072 16154TIP3 H1 5036 0.588 4.558 9.097 -0.7558 -1.3794 0.7037 16154TIP3 H2 5037 0.466 4.648 9.092 0.7433 0.7570 1.0380 16155TIP3 OH2 5038 8.757 8.616 1.210 -0.2200 0.1430 0.3686 16155TIP3 H1 5039 8.758 8.707 1.239 -0.9496 1.6744 -3.7252 16155TIP3 H2 5040 8.712 8.569 1.281 -1.2676 3.2220 1.9311 16156TIP3 OH2 5041 11.323 4.850 12.338 0.0024 0.0707 0.1546 16156TIP3 H1 5042 11.349 4.942 12.346 0.7780 -0.0724 -0.6046 16156TIP3 H2 5043 11.326 4.832 12.244 2.5935 -1.4796 0.4462 16157TIP3 OH2 5044 1.819 10.504 13.048 0.5675 -0.4028 -0.2854 16157TIP3 H1 5045 1.860 10.418 13.039 1.8278 0.0610 0.7313 16157TIP3 H2 5046 1.727 10.485 13.063 0.3590 -1.4955 -2.4560 16158TIP3 OH2 5047 6.673 10.607 0.560 0.2109 -0.1817 0.2064 16158TIP3 H1 5048 6.703 10.690 0.599 -0.1850 0.6150 -1.1362 16158TIP3 H2 5049 6.591 10.588 0.605 -0.2224 0.7031 -0.1909 16159TIP3 OH2 5050 4.542 9.878 2.818 0.0852 0.9230 -0.0612 16159TIP3 H1 5051 4.462 9.841 2.782 0.3751 0.7381 -0.5210 16159TIP3 H2 5052 4.512 9.939 2.886 -0.4316 0.6755 -0.0668 16160TIP3 OH2 5053 3.371 8.196 2.657 0.0183 -0.0730 -0.5484 16160TIP3 H1 5054 3.444 8.168 2.712 -1.3414 0.0942 1.4790 16160TIP3 H2 5055 3.335 8.272 2.703 -0.8375 0.4416 -2.0168 16161TIP3 OH2 5056 6.260 8.717 11.686 0.0366 1.1317 -0.8861 16161TIP3 H1 5057 6.271 8.758 11.772 0.1813 -2.0422 0.7460 16161TIP3 H2 5058 6.165 8.708 11.676 0.0500 -1.7609 0.7422 16162TIP3 OH2 5059 8.971 11.025 10.153 0.4300 -0.0358 0.2008 16162TIP3 H1 5060 8.963 11.081 10.230 -2.0936 -0.8982 0.6411 16162TIP3 H2 5061 8.898 11.050 10.096 -0.6787 -2.6533 0.3250 16163TIP3 OH2 5062 9.073 2.171 9.056 0.2192 -0.5011 -0.0067 16163TIP3 H1 5063 8.992 2.221 9.066 -0.4867 -1.3936 -1.0096 16163TIP3 H2 5064 9.094 2.177 8.963 0.9073 -0.9005 0.1129 16164TIP3 OH2 5065 1.007 8.109 11.896 -0.5568 0.0631 0.5811 16164TIP3 H1 5066 0.935 8.162 11.862 -0.7012 -1.1965 -1.2458 16164TIP3 H2 5067 1.083 8.168 11.896 -0.9880 0.6327 -0.1755 16165TIP3 OH2 5068 9.497 9.100 8.993 0.3119 0.3196 0.1541 16165TIP3 H1 5069 9.576 9.141 8.958 -0.6192 1.0413 -1.2172 16165TIP3 H2 5070 9.442 9.084 8.916 -1.3159 0.8312 1.1519 16166TIP3 OH2 5071 9.233 7.470 3.584 -0.4466 -0.0642 0.1328 16166TIP3 H1 5072 9.236 7.400 3.518 0.4067 -1.2043 1.3302 16166TIP3 H2 5073 9.321 7.472 3.621 -0.7687 0.9162 0.8858 16167TIP3 OH2 5074 8.462 6.027 11.643 -0.2342 -0.2836 -0.2425 16167TIP3 H1 5075 8.514 6.099 11.607 -2.2906 1.4289 0.0221 16167TIP3 H2 5076 8.488 5.950 11.593 2.8405 0.3484 0.1778 16168TIP3 OH2 5077 1.287 10.060 0.992 -0.3706 0.6809 0.1199 16168TIP3 H1 5078 1.272 10.000 1.066 -1.4679 -1.0033 -1.3847 16168TIP3 H2 5079 1.215 10.124 0.999 0.5801 1.6693 1.5046 16169TIP3 OH2 5080 10.813 7.703 0.711 0.1588 0.0451 -0.6722 16169TIP3 H1 5081 10.735 7.656 0.739 0.1108 -0.0498 -0.9542 16169TIP3 H2 5082 10.781 7.768 0.648 0.2149 0.5151 -0.2199 16170TIP3 OH2 5083 8.020 2.330 4.151 -0.2724 0.3562 0.0205 16170TIP3 H1 5084 7.982 2.403 4.102 0.5441 0.4016 -0.5586 16170TIP3 H2 5085 8.092 2.298 4.096 -0.0273 -0.2909 0.6934 16171TIP3 OH2 5086 0.508 3.385 0.810 0.0166 -0.6000 0.4373 16171TIP3 H1 5087 0.528 3.468 0.854 -1.0186 -0.8486 1.4209 16171TIP3 H2 5088 0.415 3.372 0.825 0.4986 -2.8362 1.8704 16172TIP3 OH2 5089 8.222 1.699 0.423 0.1393 0.3436 -0.3962 16172TIP3 H1 5090 8.283 1.767 0.396 0.9060 0.2071 0.9030 16172TIP3 H2 5091 8.231 1.694 0.518 -1.4982 -0.0795 -0.2297 16173TIP3 OH2 5092 6.952 8.215 13.334 -0.1121 -0.5640 -0.0450 16173TIP3 H1 5093 6.930 8.134 13.381 0.1039 -0.3892 0.3663 16173TIP3 H2 5094 6.992 8.186 13.253 1.3081 -0.8688 0.7374 16174TIP3 OH2 5095 3.977 4.169 11.355 0.0173 0.2876 0.2401 16174TIP3 H1 5096 4.015 4.141 11.438 0.3565 1.1403 0.3850 16174TIP3 H2 5097 4.043 4.226 11.316 -1.0441 1.7343 0.4555 16175TIP3 OH2 5098 4.358 5.510 2.960 0.3587 0.1732 0.4423 16175TIP3 H1 5099 4.370 5.416 2.973 -0.3753 0.1302 0.8640 16175TIP3 H2 5100 4.283 5.532 3.015 1.0505 1.1636 1.0063 16176TIP3 OH2 5101 1.337 4.908 12.520 -0.5793 0.3297 -0.4452 16176TIP3 H1 5102 1.328 4.820 12.486 -3.6557 0.0027 0.9100 16176TIP3 H2 5103 1.343 4.897 12.615 0.1144 1.5483 -0.3156 16177TIP3 OH2 5104 10.930 9.079 10.357 0.1127 -0.7101 0.1598 16177TIP3 H1 5105 10.969 9.115 10.277 0.0165 -1.2294 -0.1265 16177TIP3 H2 5106 11.005 9.058 10.412 0.1575 0.4997 0.5956 16178TIP3 OH2 5107 7.624 6.976 11.662 0.3420 0.1772 -0.0083 16178TIP3 H1 5108 7.561 6.914 11.697 0.3611 -0.4468 -1.0449 16178TIP3 H2 5109 7.572 7.037 11.611 0.5010 0.0622 -0.3096 16179TIP3 OH2 5110 7.537 1.512 3.870 0.1066 0.3895 0.0597 16179TIP3 H1 5111 7.595 1.537 3.943 -1.2101 0.6815 1.0461 16179TIP3 H2 5112 7.582 1.543 3.792 2.0281 -0.7688 0.6413 16180TIP3 OH2 5113 6.553 6.543 10.165 -0.1840 -0.0418 -0.5936 16180TIP3 H1 5114 6.587 6.595 10.238 1.1627 0.7148 -1.7028 16180TIP3 H2 5115 6.631 6.501 10.128 -1.1717 -2.6225 0.0287 16181TIP3 OH2 5116 4.334 8.870 13.592 0.0006 -0.3722 -0.2002 16181TIP3 H1 5117 4.317 8.777 13.577 -0.6281 -0.8897 2.9077 16181TIP3 H2 5118 4.429 8.878 13.586 0.4539 -2.0264 2.5889 16182TIP3 OH2 5119 7.013 8.708 12.682 -0.1612 0.1164 0.1251 16182TIP3 H1 5120 7.011 8.624 12.637 -2.1548 0.9796 -1.5418 16182TIP3 H2 5121 6.928 8.713 12.728 -0.1728 1.2940 0.0127 16183TIP3 OH2 5122 5.365 9.587 12.464 -0.0050 -0.6019 -0.0511 16183TIP3 H1 5123 5.296 9.636 12.509 -0.5503 -2.2385 1.0105 16183TIP3 H2 5124 5.328 9.567 12.378 0.7137 1.8248 -1.0122 16184TIP3 OH2 5125 6.824 7.246 2.049 -0.7691 -0.2902 0.1698 16184TIP3 H1 5126 6.819 7.173 1.988 0.1859 -1.3145 1.2574 16184TIP3 H2 5127 6.764 7.311 2.014 -2.4321 -1.9930 -0.3204 16185TIP3 OH2 5128 0.085 6.751 9.107 -0.3861 -0.0723 -0.5341 16185TIP3 H1 5129 0.089 6.839 9.070 0.6851 -0.0275 -0.3609 16185TIP3 H2 5130 0.142 6.698 9.050 -0.6143 -0.5310 -0.3428 16186TIP3 OH2 5131 0.713 1.815 3.222 -0.1550 -0.6706 -0.3162 16186TIP3 H1 5132 0.709 1.857 3.308 -0.0040 0.6397 -0.9235 16186TIP3 H2 5133 0.736 1.724 3.241 4.8222 0.5505 0.8225 16187TIP3 OH2 5134 5.299 0.061 3.750 0.4322 0.1507 0.3794 16187TIP3 H1 5135 5.253 -0.022 3.740 2.4586 -0.8502 -1.2584 16187TIP3 H2 5136 5.372 0.043 3.809 0.6645 0.8687 0.3286 16188TIP3 OH2 5137 9.931 9.134 8.066 -0.2950 -0.1274 -0.2384 16188TIP3 H1 5138 9.844 9.171 8.083 -0.8641 -1.4029 -0.3027 16188TIP3 H2 5139 9.938 9.061 8.127 0.8216 0.0774 -0.1012 16189TIP3 OH2 5140 9.021 10.811 10.708 -0.2944 0.0977 0.0128 16189TIP3 H1 5141 9.085 10.804 10.637 -0.4161 -0.6541 -0.0315 16189TIP3 H2 5142 8.940 10.836 10.664 -0.1535 0.5431 0.0046 16190TIP3 OH2 5143 11.420 1.300 11.875 -0.3246 -0.9077 -0.5386 16190TIP3 H1 5144 11.418 1.377 11.818 -0.7625 -0.9777 -0.6242 16190TIP3 H2 5145 11.403 1.335 11.963 0.1064 -0.8305 -0.4841 16191TIP3 OH2 5146 9.920 2.520 13.208 -0.3746 -0.6497 0.0716 16191TIP3 H1 5147 9.937 2.599 13.157 1.5462 -1.2398 -0.2819 16191TIP3 H2 5148 9.872 2.463 13.149 -1.1360 -0.0354 0.0861 16192TIP3 OH2 5149 2.441 5.338 1.344 0.5814 -0.0964 0.5812 16192TIP3 H1 5150 2.397 5.253 1.339 -0.1932 0.3254 -0.0218 16192TIP3 H2 5151 2.509 5.334 1.277 -1.6314 0.9330 -1.9536 16193TIP3 OH2 5152 5.984 5.129 10.355 -0.4658 -0.2277 -0.6231 16193TIP3 H1 5153 6.019 5.155 10.269 0.7376 1.2344 0.2636 16193TIP3 H2 5154 6.037 5.054 10.381 1.0238 1.0044 0.0093 16194TIP3 OH2 5155 6.814 7.297 11.694 0.1140 0.7209 0.8449 16194TIP3 H1 5156 6.801 7.202 11.687 -0.5673 0.8889 -0.3810 16194TIP3 H2 5157 6.906 7.310 11.671 0.4044 0.3108 1.7046 16195TIP3 OH2 5158 3.648 7.508 8.765 -0.2508 0.4159 -0.6504 16195TIP3 H1 5159 3.667 7.557 8.685 0.1516 -0.0858 -0.8717 16195TIP3 H2 5160 3.610 7.425 8.734 -1.2110 0.6994 -0.2744 16196TIP3 OH2 5161 11.509 1.292 12.885 0.4356 0.0303 0.6960 16196TIP3 H1 5162 11.548 1.374 12.914 -2.0759 0.8957 1.9391 16196TIP3 H2 5163 11.567 1.224 12.918 0.9249 1.2216 2.4243 16197TIP3 OH2 5164 0.586 0.155 13.483 0.3175 -0.5485 -0.2461 16197TIP3 H1 5165 0.661 0.210 13.458 0.2281 -0.1958 0.2449 16197TIP3 H2 5166 0.510 0.213 13.474 0.1515 -0.7819 -0.3417 16198TIP3 OH2 5167 10.978 10.598 9.944 0.5122 0.3710 1.1812 16198TIP3 H1 5168 10.998 10.504 9.941 -1.3589 -0.0436 -0.3081 16198TIP3 H2 5169 10.897 10.603 9.995 -1.4586 0.6748 -1.7613 16199TIP3 OH2 5170 6.414 4.337 0.212 -0.6327 0.2617 -0.0717 16199TIP3 H1 5171 6.499 4.303 0.239 -0.8893 -0.9554 -0.7144 16199TIP3 H2 5172 6.390 4.399 0.280 1.5129 1.8947 -0.7122 16200TIP3 OH2 5173 6.330 11.221 12.962 -0.0058 -0.2958 0.1615 16200TIP3 H1 5174 6.261 11.159 12.941 -0.1911 -0.0267 -0.0236 16200TIP3 H2 5175 6.303 11.259 13.046 -0.9285 1.0105 -0.6996 16201TIP3 OH2 5176 9.496 0.775 13.352 0.0641 -0.0937 0.5305 16201TIP3 H1 5177 9.531 0.864 13.350 0.1653 -0.1397 -0.0145 16201TIP3 H2 5178 9.532 0.737 13.431 -0.8262 0.6878 1.3412 16202TIP3 OH2 5179 4.720 5.381 10.502 0.4066 -0.0597 0.0041 16202TIP3 H1 5180 4.700 5.472 10.480 0.2155 -0.2040 -0.4365 16202TIP3 H2 5181 4.639 5.347 10.540 1.2247 0.6670 2.5823 16203TIP3 OH2 5182 4.081 8.543 0.506 -0.0407 -0.4612 0.7553 16203TIP3 H1 5183 4.040 8.627 0.484 0.0887 -0.0801 1.8841 16203TIP3 H2 5184 4.059 8.485 0.433 1.2411 1.0000 -0.8932 16204TIP3 OH2 5185 5.886 3.682 10.223 0.3327 -0.8111 0.0829 16204TIP3 H1 5186 5.968 3.648 10.258 -0.0035 -2.2673 -0.4973 16204TIP3 H2 5187 5.889 3.663 10.130 -0.5831 -0.7037 0.0206 16205TIP3 OH2 5188 8.111 7.226 9.272 -0.0615 0.6358 -0.0545 16205TIP3 H1 5189 8.184 7.186 9.226 0.0470 -1.1568 1.5862 16205TIP3 H2 5190 8.062 7.271 9.203 1.2161 -0.1970 -1.5751 16206TIP3 OH2 5191 2.860 2.075 12.079 0.0989 -0.1649 -0.4550 16206TIP3 H1 5192 2.874 1.982 12.066 -0.5675 -0.0291 -2.5651 16206TIP3 H2 5193 2.775 2.093 12.037 0.1505 1.3658 0.0079 16207TIP3 OH2 5194 9.837 0.095 1.007 0.0211 0.6015 -0.0273 16207TIP3 H1 5195 9.908 0.060 0.953 0.4313 -0.4245 1.1459 16207TIP3 H2 5196 9.863 0.185 1.025 0.4107 0.6169 -0.6310 16208TIP3 OH2 5197 6.203 1.372 10.380 0.4547 0.1609 -0.6197 16208TIP3 H1 5198 6.210 1.294 10.435 -0.3494 0.8419 0.4986 16208TIP3 H2 5199 6.289 1.381 10.339 1.3672 0.0713 1.1732 16209TIP3 OH2 5200 9.451 6.240 3.561 -0.0448 0.7613 -0.2268 16209TIP3 H1 5201 9.483 6.316 3.511 1.9745 1.3708 1.7879 16209TIP3 H2 5202 9.501 6.166 3.527 -0.7150 0.6443 -0.9778 16210TIP3 OH2 5203 0.631 4.079 12.346 -0.4890 -0.1881 0.4938 16210TIP3 H1 5204 0.629 4.112 12.256 -0.1911 -0.6216 0.3218 16210TIP3 H2 5205 0.724 4.076 12.368 -0.4707 -1.3978 0.3148 16211TIP3 OH2 5206 7.219 0.241 8.599 0.8984 -0.0759 0.5883 16211TIP3 H1 5207 7.162 0.301 8.551 1.3521 -0.3890 -0.3746 16211TIP3 H2 5208 7.233 0.283 8.684 0.2978 0.6308 0.3428 16212TIP3 OH2 5209 6.119 9.065 9.802 0.1573 0.2817 0.1789 16212TIP3 H1 5210 6.170 9.125 9.749 0.0406 0.1336 -0.1015 16212TIP3 H2 5211 6.165 9.062 9.886 1.5133 -1.0264 -0.5556 16213TIP3 OH2 5212 5.650 9.568 1.046 -0.1064 -0.5588 -0.2082 16213TIP3 H1 5213 5.645 9.504 0.975 1.9134 -0.1089 -0.8284 16213TIP3 H2 5214 5.728 9.542 1.095 -1.2357 -0.6024 1.6178 16214TIP3 OH2 5215 6.658 3.671 0.131 -0.1545 0.0179 0.2296 16214TIP3 H1 5216 6.584 3.726 0.154 -0.6656 -0.2121 -0.8106 16214TIP3 H2 5217 6.717 3.729 0.083 -0.2088 -0.0759 0.0462 16215TIP3 OH2 5218 2.428 1.832 10.142 0.0676 0.2318 -0.2090 16215TIP3 H1 5219 2.456 1.805 10.055 0.2552 -0.0427 -0.0638 16215TIP3 H2 5220 2.484 1.906 10.163 0.0214 0.2996 -0.3213 16216TIP3 OH2 5221 9.121 9.075 4.276 0.4488 -0.4634 -0.5458 16216TIP3 H1 5222 9.176 9.140 4.232 2.8293 -1.9823 -0.0301 16216TIP3 H2 5223 9.119 9.105 4.367 0.1141 -0.2188 -0.6326 16217TIP3 OH2 5224 0.114 0.594 12.369 0.0767 0.1530 0.2287 16217TIP3 H1 5225 0.074 0.676 12.397 1.0667 1.1631 -1.1612 16217TIP3 H2 5226 0.109 0.537 12.445 -0.3554 1.6110 1.3351 16218TIP3 OH2 5227 2.250 2.344 0.100 -0.3272 0.3183 -0.0621 16218TIP3 H1 5228 2.189 2.406 0.058 -0.3326 0.5241 0.2444 16218TIP3 H2 5229 2.235 2.262 0.054 -0.7749 0.3891 -0.0564 16219TIP3 OH2 5230 10.734 4.128 1.625 -0.7270 -0.2498 -0.5502 16219TIP3 H1 5231 10.701 4.043 1.595 -0.6916 -1.2424 1.9845 16219TIP3 H2 5232 10.680 4.192 1.579 -1.7677 -1.6573 -1.3973 16220TIP3 OH2 5233 8.687 8.559 13.295 1.0250 -0.5815 -0.9456 16220TIP3 H1 5234 8.755 8.624 13.315 0.9390 -0.5243 -0.8318 16220TIP3 H2 5235 8.702 8.489 13.359 -1.8650 1.4799 2.3876 16221TIP3 OH2 5236 8.387 8.717 11.112 0.5445 -0.0918 0.0724 16221TIP3 H1 5237 8.296 8.693 11.129 0.7511 -0.2858 0.9871 16221TIP3 H2 5238 8.420 8.647 11.056 0.5736 -0.9144 1.0734 16222TIP3 OH2 5239 8.422 10.685 8.515 -0.2399 -0.5679 0.4590 16222TIP3 H1 5240 8.334 10.714 8.538 -1.8400 -2.3528 -2.8290 16222TIP3 H2 5241 8.476 10.764 8.526 -2.8035 1.4193 -0.2258 16223TIP3 OH2 5242 6.878 2.422 9.022 0.1355 -0.0184 0.9807 16223TIP3 H1 5243 6.899 2.514 9.005 0.1220 0.2936 2.5193 16223TIP3 H2 5244 6.875 2.382 8.935 -0.2577 1.5127 0.2527 16224TIP3 OH2 5245 5.556 0.463 10.627 -0.0729 -0.2048 -1.1039 16224TIP3 H1 5246 5.547 0.367 10.631 1.0124 -0.3509 -1.7292 16224TIP3 H2 5247 5.627 0.482 10.689 -0.8194 0.2932 -0.3832 16225TIP3 OH2 5248 11.625 8.355 12.377 -0.5762 -0.6590 0.2151 16225TIP3 H1 5249 11.596 8.409 12.303 -2.1080 -2.1354 -0.3349 16225TIP3 H2 5250 11.565 8.280 12.377 -0.1742 -1.0546 2.5523 16226TIP3 OH2 5251 0.081 8.786 10.939 0.0743 -0.4509 0.2107 16226TIP3 H1 5252 0.169 8.808 10.970 0.3207 0.0633 -0.8160 16226TIP3 H2 5253 0.082 8.806 10.845 -0.6914 -1.8287 -0.1258 16227TIP3 OH2 5254 10.778 1.715 11.580 -0.2372 0.3601 -0.0569 16227TIP3 H1 5255 10.864 1.704 11.539 0.6879 1.4729 1.5067 16227TIP3 H2 5256 10.761 1.631 11.623 -0.8434 -0.5302 -1.9158 16228TIP3 OH2 5257 7.126 1.470 9.970 -0.1319 -0.0576 0.5488 16228TIP3 H1 5258 7.184 1.525 10.023 -1.6965 0.5428 1.6914 16228TIP3 H2 5259 7.071 1.424 10.034 -1.6875 0.2535 -0.5238 16229TIP3 OH2 5260 7.137 7.336 8.917 0.4645 -0.3470 0.2582 16229TIP3 H1 5261 7.187 7.310 8.840 -0.2228 -0.8270 -0.0316 16229TIP3 H2 5262 7.053 7.365 8.882 0.9131 1.5590 0.6248 16230TIP3 OH2 5263 2.047 2.044 9.565 0.3164 0.1450 0.3874 16230TIP3 H1 5264 2.032 2.128 9.521 0.8909 0.0214 -0.0695 16230TIP3 H2 5265 1.995 1.981 9.514 1.0342 -0.0094 -0.1789 16231TIP3 OH2 5266 10.377 4.336 9.804 -0.3856 0.4350 -0.4430 16231TIP3 H1 5267 10.400 4.259 9.751 0.3996 1.1991 -1.2414 16231TIP3 H2 5268 10.461 4.371 9.833 -0.6321 1.8485 -1.3311 16232TIP3 OH2 5269 10.320 8.233 11.206 -0.0208 -0.6057 0.0239 16232TIP3 H1 5270 10.414 8.243 11.218 0.3194 2.3809 -3.5376 16232TIP3 H2 5271 10.281 8.301 11.261 -0.0281 -0.9093 0.4001 16233TIP3 OH2 5272 2.712 5.370 10.584 0.6906 0.3021 0.2917 16233TIP3 H1 5273 2.671 5.453 10.559 1.3053 0.1994 -1.0839 16233TIP3 H2 5274 2.767 5.346 10.510 -0.1372 -1.7812 0.2920 16234TIP3 OH2 5275 7.993 3.189 10.985 -0.3573 -0.2816 -0.3048 16234TIP3 H1 5276 7.957 3.272 10.953 -1.8203 -0.8061 -0.0921 16234TIP3 H2 5277 7.981 3.192 11.080 -1.5829 -1.2424 -0.4127 16235TIP3 OH2 5278 9.917 7.280 2.070 0.6629 0.3066 -0.2390 16235TIP3 H1 5279 9.878 7.195 2.048 1.2581 -0.3361 1.0399 16235TIP3 H2 5280 9.844 7.332 2.104 0.5697 -0.2504 0.4332 16236TIP3 OH2 5281 1.721 6.227 11.099 0.9617 0.1789 0.0140 16236TIP3 H1 5282 1.643 6.279 11.115 1.4243 1.3793 -1.3912 16236TIP3 H2 5283 1.793 6.289 11.104 1.4766 -0.1006 -2.3603 16237TIP3 OH2 5284 10.307 8.913 11.884 0.2976 0.2586 0.2536 16237TIP3 H1 5285 10.303 8.987 11.822 -1.5086 -0.8365 -1.0194 16237TIP3 H2 5286 10.219 8.878 11.885 1.0302 -1.6694 1.1163 16238TIP3 OH2 5287 7.948 8.886 9.674 -0.0702 -0.0083 -0.0310 16238TIP3 H1 5288 7.984 8.905 9.761 -2.6631 -2.4044 1.7414 16238TIP3 H2 5289 7.984 8.801 9.651 -0.6060 -0.0959 -0.5702 16239TIP3 OH2 5290 8.705 6.010 11.099 -0.2052 -0.0296 0.3874 16239TIP3 H1 5291 8.799 5.998 11.114 0.0887 0.3376 -1.0171 16239TIP3 H2 5292 8.684 6.094 11.140 -0.0691 -0.4024 1.2470 16240TIP3 OH2 5293 2.580 9.402 12.446 -0.0481 -0.4478 -0.1530 16240TIP3 H1 5294 2.552 9.452 12.370 0.4821 -0.7736 -0.5642 16240TIP3 H2 5295 2.654 9.451 12.482 -1.1083 0.4085 0.9313 16241TIP3 OH2 5296 10.377 3.946 9.396 0.0018 0.8589 -0.0375 16241TIP3 H1 5297 10.370 3.948 9.300 -1.4323 0.1034 0.0216 16241TIP3 H2 5298 10.355 3.856 9.419 1.3159 0.7725 0.9582 16242TIP3 OH2 5299 1.692 2.766 10.611 0.0917 0.4177 -0.1092 16242TIP3 H1 5300 1.720 2.812 10.532 1.8479 0.7181 0.6349 16242TIP3 H2 5301 1.772 2.757 10.663 0.0959 -4.1340 -0.4887 16243TIP3 OH2 5302 2.490 8.419 9.860 0.3842 0.9714 0.4544 16243TIP3 H1 5303 2.555 8.394 9.926 1.4038 1.7385 -0.2222 16243TIP3 H2 5304 2.451 8.499 9.893 -1.5296 -0.3821 1.7063 16244TIP3 OH2 5305 8.624 10.940 11.859 0.2522 0.4248 -0.5142 16244TIP3 H1 5306 8.711 10.970 11.833 0.5853 -0.2551 -0.1920 16244TIP3 H2 5307 8.632 10.845 11.866 -0.6231 0.3160 -0.8791 16245TIP3 OH2 5308 8.853 7.677 12.460 -0.0082 -0.2230 -0.3661 16245TIP3 H1 5309 8.861 7.632 12.376 -0.7500 1.4086 -1.3369 16245TIP3 H2 5310 8.774 7.730 12.452 -0.6661 -0.7784 1.7447 16246TIP3 OH2 5311 8.505 9.766 9.314 -0.0170 -0.1287 0.1281 16246TIP3 H1 5312 8.570 9.785 9.247 0.4680 1.5564 1.0408 16246TIP3 H2 5313 8.545 9.697 9.368 -0.1810 -1.0891 -0.9298 16247TIP3 OH2 5314 2.573 3.491 12.396 -0.6931 0.1169 -0.2594 16247TIP3 H1 5315 2.554 3.551 12.468 1.7540 -0.3557 0.8629 16247TIP3 H2 5316 2.513 3.418 12.410 -0.9868 0.5176 0.6719 16248TIP3 OH2 5317 0.551 10.412 12.387 -0.0793 -0.1319 0.5192 16248TIP3 H1 5318 0.589 10.482 12.334 0.7750 -1.1879 -0.3196 16248TIP3 H2 5319 0.523 10.346 12.323 0.4780 -1.1979 1.3434 16249TIP3 OH2 5320 1.634 2.480 10.295 0.1252 0.1569 0.6269 16249TIP3 H1 5321 1.675 2.561 10.266 -0.1251 0.8223 2.0741 16249TIP3 H2 5322 1.540 2.497 10.290 0.0086 -0.7088 -0.8317 16250TIP3 OH2 5323 10.985 5.838 9.938 0.0440 -0.1755 -0.3191 16250TIP3 H1 5324 11.007 5.889 10.015 0.8567 0.4692 -0.9572 16250TIP3 H2 5325 11.026 5.753 9.952 -1.4470 -0.7361 0.8216 16251TIP3 OH2 5326 1.123 2.488 9.488 0.4552 0.1491 0.0063 16251TIP3 H1 5327 1.169 2.460 9.567 -0.3087 -1.5711 -0.1059 16251TIP3 H2 5328 1.034 2.508 9.519 -0.0993 -1.3935 -0.5208 16252TIP3 OH2 5329 3.904 6.013 12.935 0.5349 -0.4006 0.7214 16252TIP3 H1 5330 3.885 5.996 13.028 0.8875 2.0636 1.3273 16252TIP3 H2 5331 3.905 6.108 12.929 -0.1592 -0.5008 -1.9991 16253TIP3 OH2 5332 0.094 6.365 10.211 0.8112 0.3144 0.6694 16253TIP3 H1 5333 0.064 6.452 10.186 -5.2716 -1.1012 1.4648 16253TIP3 H2 5334 0.087 6.363 10.306 0.6330 -1.0235 0.6556 16254TIP3 OH2 5335 2.077 6.848 13.109 -0.3915 -0.0668 0.1310 16254TIP3 H1 5336 2.050 6.915 13.046 -0.8088 -0.7181 -0.3996 16254TIP3 H2 5337 2.124 6.896 13.177 -0.4057 0.7197 -0.4042 16255TIP3 OH2 5338 7.277 10.425 10.624 -0.3058 0.2062 -0.2251 16255TIP3 H1 5339 7.349 10.423 10.686 1.3750 -0.0595 -2.0824 16255TIP3 H2 5340 7.297 10.354 10.562 -2.8124 -0.6850 -0.1233 16256TIP3 OH2 5341 0.384 5.202 10.468 0.4229 0.3168 0.7515 16256TIP3 H1 5342 0.293 5.192 10.496 -0.4136 -2.9803 -2.5014 16256TIP3 H2 5343 0.416 5.277 10.519 -3.8248 1.1804 2.5657 16257TIP3 OH2 5344 10.362 7.735 0.435 -0.2442 -0.5149 0.0474 16257TIP3 H1 5345 10.384 7.685 0.356 -0.0344 -0.2687 -0.0533 16257TIP3 H2 5346 10.271 7.713 0.453 -0.4047 -0.2943 -0.4727 16258TIP3 OH2 5347 5.797 2.005 10.301 0.5941 0.2600 0.5198 16258TIP3 H1 5348 5.868 2.068 10.286 0.8706 -0.1874 -0.0847 16258TIP3 H2 5349 5.837 1.935 10.352 0.3282 0.4774 1.0412 16259TIP3 OH2 5350 8.889 0.661 9.476 -0.2952 0.2867 0.4796 16259TIP3 H1 5351 8.796 0.651 9.459 -0.1360 0.4049 -0.5566 16259TIP3 H2 5352 8.918 0.726 9.412 0.4324 0.4920 1.0054 16260TIP3 OH2 5353 2.649 5.109 10.608 0.5362 0.1983 0.1842 16260TIP3 H1 5354 2.646 5.205 10.606 -0.5725 0.2281 1.5452 16260TIP3 H2 5355 2.740 5.089 10.632 1.5848 0.7654 -2.8491 16261TIP3 OH2 5356 2.804 1.352 10.874 0.1790 0.2224 1.0600 16261TIP3 H1 5357 2.731 1.398 10.914 0.1087 0.5676 0.5440 16261TIP3 H2 5358 2.881 1.402 10.900 0.0820 0.7854 0.3063 16262TIP3 OH2 5359 6.393 8.150 2.096 -0.4498 0.9865 0.0518 16262TIP3 H1 5360 6.376 8.123 2.186 1.4675 1.0313 0.4717 16262TIP3 H2 5361 6.378 8.245 2.097 0.8778 1.2240 0.7170 16263TIP3 OH2 5362 0.158 1.100 9.229 0.1709 0.0931 0.5694 16263TIP3 H1 5363 0.239 1.065 9.266 -0.1070 -1.5052 -0.2271 16263TIP3 H2 5364 0.164 1.081 9.135 -0.3916 1.4911 0.2099 16264TIP3 OH2 5365 10.402 10.633 10.300 -0.4866 0.5212 -0.7396 16264TIP3 H1 5366 10.333 10.569 10.320 -0.9528 1.6395 1.4910 16264TIP3 H2 5367 10.401 10.639 10.205 -2.1903 -0.8849 -0.8737 16265TIP3 OH2 5368 10.312 9.311 10.493 -0.4423 0.3570 -0.3257 16265TIP3 H1 5369 10.289 9.403 10.487 0.7064 0.5731 -2.6455 16265TIP3 H2 5370 10.401 9.311 10.527 -0.5342 0.0800 -0.0810 16266TIP3 OH2 5371 2.627 0.496 13.368 0.1817 -0.6219 -0.6927 16266TIP3 H1 5372 2.664 0.408 13.368 -1.0409 -1.1494 -0.3602 16266TIP3 H2 5373 2.615 0.517 13.460 1.6583 0.4403 -0.6986 16267TIP3 OH2 5374 9.736 1.336 9.600 -0.0687 0.2834 0.2134 16267TIP3 H1 5375 9.740 1.268 9.668 1.7210 0.9435 0.8346 16267TIP3 H2 5376 9.750 1.418 9.647 3.2136 0.6304 -1.0453 16268TIP3 OH2 5377 11.465 10.793 11.810 0.1692 0.1133 -0.0225 16268TIP3 H1 5378 11.384 10.743 11.803 0.0207 -0.0396 2.1718 16268TIP3 H2 5379 11.439 10.884 11.795 -0.2498 -0.0284 -0.1533 16269TIP3 OH2 5380 8.721 0.407 12.750 -0.1649 0.4058 0.6604 16269TIP3 H1 5381 8.684 0.442 12.669 0.4717 -1.9842 -0.7698 16269TIP3 H2 5382 8.811 0.437 12.751 -0.1389 0.3403 0.3926 16270TIP3 OH2 5383 8.433 10.166 4.339 -0.2021 0.1269 0.5149 16270TIP3 H1 5384 8.451 10.074 4.324 1.4931 0.4320 0.5398 16270TIP3 H2 5385 8.337 10.172 4.340 -0.4163 -1.1712 -2.2418 16271TIP3 OH2 5386 2.005 11.177 1.312 -0.1347 -0.5609 -1.2054 16271TIP3 H1 5387 1.914 11.171 1.343 0.3480 0.5321 0.5602 16271TIP3 H2 5388 2.043 11.248 1.363 2.2116 -2.0942 -0.6423 16272TIP3 OH2 5389 8.318 4.818 4.285 0.2057 -0.3881 0.3924 16272TIP3 H1 5390 8.373 4.800 4.362 0.2249 -1.0222 0.2336 16272TIP3 H2 5391 8.261 4.890 4.313 1.9239 1.1400 0.1712 16273TIP3 OH2 5392 10.122 5.062 1.164 -0.0868 0.1494 0.1591 16273TIP3 H1 5393 10.063 5.031 1.095 0.7213 -0.0225 -0.4581 16273TIP3 H2 5394 10.192 5.107 1.117 0.1716 0.5259 0.9020 16274TIP3 OH2 5395 10.061 6.465 0.682 -0.3096 -0.2040 -0.4146 16274TIP3 H1 5396 9.971 6.481 0.655 -0.6061 -0.7280 0.2366 16274TIP3 H2 5397 10.076 6.373 0.659 0.4329 0.1806 -1.5371 16275TIP3 OH2 5398 5.322 8.150 8.867 -0.1631 -0.0431 -0.4801 16275TIP3 H1 5399 5.251 8.088 8.850 -0.2683 -0.5378 1.5059 16275TIP3 H2 5400 5.396 8.096 8.895 -0.0149 0.6519 0.5570 16276TIP3 OH2 5401 6.431 4.397 10.144 -0.0936 0.1702 -0.1029 16276TIP3 H1 5402 6.361 4.417 10.206 0.7036 1.9293 0.3008 16276TIP3 H2 5403 6.460 4.309 10.169 -0.2273 0.5723 1.6378 16277TIP3 OH2 5404 6.954 2.242 1.445 -0.0642 0.1226 -0.0091 16277TIP3 H1 5405 6.951 2.293 1.364 0.4202 -1.2654 -0.9518 16277TIP3 H2 5406 6.951 2.151 1.415 1.6859 -0.4706 1.4401 16278TIP3 OH2 5407 8.741 6.176 12.699 0.4257 -0.2573 -0.3376 16278TIP3 H1 5408 8.694 6.141 12.624 0.1123 0.5811 -0.5500 16278TIP3 H2 5409 8.692 6.255 12.723 1.1233 0.0607 0.0862 16279TIP3 OH2 5410 3.670 10.403 0.876 -0.2490 -0.6279 0.7115 16279TIP3 H1 5411 3.681 10.308 0.874 -0.3168 -0.6790 1.9110 16279TIP3 H2 5412 3.744 10.434 0.928 0.9360 0.1993 -1.3568 16280TIP3 OH2 5413 11.479 0.041 10.032 -0.2629 -0.2094 0.4851 16280TIP3 H1 5414 11.560 0.020 9.987 1.7439 1.2161 3.1282 16280TIP3 H2 5415 11.462 -0.035 10.088 0.9095 0.6130 2.0210 16281TIP3 OH2 5416 2.368 1.679 4.077 0.0575 0.1561 0.1626 16281TIP3 H1 5417 2.457 1.665 4.111 0.4430 0.2127 -0.8121 16281TIP3 H2 5418 2.377 1.752 4.016 -0.7974 0.6300 0.5874 16282TIP3 OH2 5419 5.716 3.573 12.012 -0.1528 0.1930 0.2001 16282TIP3 H1 5420 5.646 3.507 12.014 -0.4934 0.5592 0.5403 16282TIP3 H2 5421 5.680 3.647 12.061 0.2028 0.6590 -0.2378 16283TIP3 OH2 5422 2.279 9.075 9.675 -0.0626 0.0328 -0.0281 16283TIP3 H1 5423 2.320 9.161 9.672 0.0375 -0.0039 0.2362 16283TIP3 H2 5424 2.321 9.031 9.749 -0.1179 -0.2409 -0.1574 16284TIP3 OH2 5425 1.444 11.566 10.996 0.3928 0.3426 -0.0004 16284TIP3 H1 5426 1.387 11.555 10.920 1.3042 0.7255 -0.7581 16284TIP3 H2 5427 1.484 11.480 11.008 0.9492 0.5231 -0.5334 16285TIP3 OH2 5428 5.906 1.157 9.177 0.0590 0.1596 0.2298 16285TIP3 H1 5429 5.958 1.213 9.120 1.2066 -0.6225 0.4865 16285TIP3 H2 5430 5.923 1.068 9.146 -2.3347 -0.0580 -0.6832 16286TIP3 OH2 5431 9.649 1.978 9.452 -0.3094 0.0395 -0.5998 16286TIP3 H1 5432 9.606 2.042 9.395 -1.3408 -0.1309 -0.0241 16286TIP3 H2 5433 9.578 1.936 9.500 0.4957 -0.2677 0.3547 16287TIP3 OH2 5434 10.052 9.580 13.514 -0.0807 0.4958 -0.0835 16287TIP3 H1 5435 9.985 9.512 13.502 -0.2826 0.6643 0.0693 16287TIP3 H2 5436 10.106 9.548 13.586 -0.8802 1.0359 0.7766 16288TIP3 OH2 5437 7.785 10.156 8.682 -0.1166 0.0206 0.2498 16288TIP3 H1 5438 7.702 10.151 8.729 0.0287 1.5042 0.7058 16288TIP3 H2 5439 7.850 10.129 8.747 -0.0945 0.3288 0.3563 16289TIP3 OH2 5440 11.493 11.277 8.439 0.8697 -0.3085 0.8251 16289TIP3 H1 5441 11.523 11.190 8.413 0.4518 -0.9725 2.4467 16289TIP3 H2 5442 11.569 11.334 8.426 0.8894 -0.7048 -1.1049 16290TIP3 OH2 5443 6.532 6.593 1.379 -0.8020 0.2616 -0.4027 16290TIP3 H1 5444 6.612 6.622 1.424 -1.6278 0.0991 1.2248 16290TIP3 H2 5445 6.552 6.504 1.351 -0.3459 0.2901 -0.1806 16291TIP3 OH2 5446 0.080 7.307 12.628 0.2155 0.3431 0.0206 16291TIP3 H1 5447 -0.015 7.312 12.632 0.0287 -1.2642 -1.5789 16291TIP3 H2 5448 0.107 7.392 12.592 -0.6156 0.6874 0.1865 16292TIP3 OH2 5449 1.152 2.159 10.249 -0.0005 0.9827 0.0783 16292TIP3 H1 5450 1.069 2.182 10.290 -1.4824 -1.5150 -1.1940 16292TIP3 H2 5451 1.213 2.147 10.321 -1.0429 1.8379 1.1279 16293TIP3 OH2 5452 7.845 7.069 11.799 0.3427 0.3315 0.1570 16293TIP3 H1 5453 7.758 7.041 11.768 1.2528 -1.5462 -0.8704 16293TIP3 H2 5454 7.834 7.082 11.893 -1.0295 0.0684 0.0539 16294TIP3 OH2 5455 8.193 8.179 2.945 -0.6015 -0.6849 -0.1673 16294TIP3 H1 5456 8.207 8.243 3.014 -0.5770 -0.2737 -0.5474 16294TIP3 H2 5457 8.201 8.230 2.864 -1.2796 -1.0326 -0.4550 16295TIP3 OH2 5458 0.997 7.520 2.008 0.2050 -0.3575 -0.4638 16295TIP3 H1 5459 0.926 7.469 1.970 -0.4769 -1.4377 2.0683 16295TIP3 H2 5460 0.959 7.560 2.087 1.8181 0.8417 -0.2293 16296TIP3 OH2 5461 4.718 6.183 1.729 0.1529 0.4521 0.0217 16296TIP3 H1 5462 4.776 6.256 1.749 -1.1817 1.3048 0.9262 16296TIP3 H2 5463 4.679 6.159 1.813 -0.7605 -0.1386 -0.5507 16297TIP3 OH2 5464 10.017 3.308 9.112 -0.7065 0.5789 -0.3303 16297TIP3 H1 5465 10.092 3.248 9.105 0.6263 1.9410 1.5793 16297TIP3 H2 5466 9.941 3.250 9.119 0.3775 -0.8732 -0.1193 16298TIP3 OH2 5467 10.644 7.560 11.516 -0.0232 0.1335 0.1709 16298TIP3 H1 5468 10.607 7.581 11.430 -0.3111 0.4913 0.3790 16298TIP3 H2 5469 10.594 7.484 11.545 -1.4414 1.3226 0.9692 16299TIP3 OH2 5470 8.463 1.312 12.400 0.8256 0.4762 0.3557 16299TIP3 H1 5471 8.436 1.361 12.323 -1.2060 -0.6414 0.2879 16299TIP3 H2 5472 8.403 1.342 12.469 0.5773 -0.7715 0.6972 16300TIP3 OH2 5473 1.507 10.107 11.319 0.5185 0.4668 0.9003 16300TIP3 H1 5474 1.543 10.031 11.364 -0.9144 -0.4232 0.6234 16300TIP3 H2 5475 1.532 10.181 11.373 2.0196 -0.1692 1.1326 16301TIP3 OH2 5476 9.378 8.141 8.662 -0.0236 -0.7833 -0.1799 16301TIP3 H1 5477 9.374 8.096 8.746 -1.4270 -1.6600 -0.6916 16301TIP3 H2 5478 9.458 8.107 8.621 1.6453 0.9327 1.4403 16302TIP3 OH2 5479 10.420 7.858 11.361 -0.3214 -0.0877 0.3612 16302TIP3 H1 5480 10.488 7.806 11.319 0.7907 1.8787 -0.4154 16302TIP3 H2 5481 10.380 7.798 11.425 0.9158 -1.8265 -0.4104 16303TIP3 OH2 5482 8.536 8.509 11.908 0.1070 -0.0523 0.1135 16303TIP3 H1 5483 8.499 8.422 11.892 -0.2144 0.3925 -1.8844 16303TIP3 H2 5484 8.628 8.493 11.929 -0.2649 -0.9350 1.1281 16304TIP3 OH2 5485 8.746 7.595 0.468 -0.1880 0.4180 -0.3119 16304TIP3 H1 5486 8.774 7.575 0.379 -1.2731 -0.9377 -0.3829 16304TIP3 H2 5487 8.789 7.678 0.489 1.3053 -0.0111 -1.5268 16305TIP3 OH2 5488 7.336 4.132 8.800 0.4223 -0.1180 -0.9715 16305TIP3 H1 5489 7.417 4.140 8.749 0.7125 -3.3536 -1.2298 16305TIP3 H2 5490 7.284 4.068 8.751 -1.8590 1.0828 -0.2289 16306TIP3 OH2 5491 8.153 2.171 9.169 -0.7013 -0.0182 -0.3022 16306TIP3 H1 5492 8.196 2.094 9.132 -0.3144 0.4150 -0.7679 16306TIP3 H2 5493 8.224 2.219 9.214 -1.1739 -0.5795 1.0999 16307TIP3 OH2 5494 1.746 11.272 3.439 0.8832 -0.2656 0.0928 16307TIP3 H1 5495 1.775 11.283 3.530 0.7753 0.0623 0.0886 16307TIP3 H2 5496 1.733 11.361 3.407 -0.8243 -0.4000 0.3140 16308TIP3 OH2 5497 8.651 1.409 3.328 -0.1837 -0.4525 -0.0566 16308TIP3 H1 5498 8.679 1.328 3.371 0.8813 -0.0849 -0.0060 16308TIP3 H2 5499 8.733 1.456 3.313 -0.6576 -0.0308 -1.3902 16309TIP3 OH2 5500 7.421 7.569 10.556 -0.5373 0.8545 -0.1516 16309TIP3 H1 5501 7.343 7.603 10.600 0.1433 2.7063 -0.2720 16309TIP3 H2 5502 7.483 7.642 10.558 0.1987 0.3774 -2.5080 16310TIP3 OH2 5503 11.514 2.209 10.761 0.0493 0.6338 0.0186 16310TIP3 H1 5504 11.467 2.199 10.844 -0.0811 0.7633 -0.0387 16310TIP3 H2 5505 11.454 2.258 10.705 -0.3459 -0.4780 -0.5600 16311TIP3 OH2 5506 7.184 1.081 11.245 -0.5293 0.0996 0.6192 16311TIP3 H1 5507 7.252 1.143 11.270 -0.0283 -0.6221 1.0804 16311TIP3 H2 5508 7.114 1.095 11.309 0.1623 -0.7624 1.5808 16312TIP3 OH2 5509 11.131 11.115 3.485 -0.3936 -0.4204 0.4410 16312TIP3 H1 5510 11.192 11.177 3.445 -0.0648 0.6107 2.4249 16312TIP3 H2 5511 11.046 11.156 3.479 -0.3596 -0.3125 0.6939 16313TIP3 OH2 5512 5.080 2.665 9.443 0.4276 -0.1326 0.1852 16313TIP3 H1 5513 5.094 2.748 9.398 -0.3450 0.1822 0.5078 16313TIP3 H2 5514 5.038 2.689 9.526 0.1122 -0.8457 0.2441 16314TIP3 OH2 5515 7.105 8.086 0.648 0.0998 -0.5224 0.1133 16314TIP3 H1 5516 7.134 8.069 0.558 1.7311 -1.0198 0.6884 16314TIP3 H2 5517 7.126 8.006 0.695 -0.6507 -0.2309 0.9719 16315TIP3 OH2 5518 6.279 3.781 0.476 -0.1218 -0.6045 0.5131 16315TIP3 H1 5519 6.234 3.749 0.398 1.0325 0.4001 -0.6081 16315TIP3 H2 5520 6.321 3.862 0.448 1.5081 -0.9632 1.7911 16316TIP3 OH2 5521 10.165 0.637 9.554 -0.1708 -0.1188 0.2943 16316TIP3 H1 5522 10.144 0.688 9.476 -0.5422 0.6152 0.8621 16316TIP3 H2 5523 10.212 0.561 9.521 -1.1007 -0.2678 -0.7219 16317TIP3 OH2 5524 4.686 1.514 12.552 0.1784 0.4166 0.6167 16317TIP3 H1 5525 4.767 1.493 12.599 0.5173 -0.1201 -0.1987 16317TIP3 H2 5526 4.714 1.532 12.463 -0.9013 -3.0170 -0.5696 16318TIP3 OH2 5527 4.125 8.370 11.880 0.6765 -0.5962 0.1377 16318TIP3 H1 5528 4.138 8.287 11.833 -0.6587 -0.5829 -0.2899 16318TIP3 H2 5529 4.055 8.352 11.942 0.8893 0.0110 0.5597 16319TIP3 OH2 5530 8.075 10.876 12.063 -0.0883 -0.5400 0.5351 16319TIP3 H1 5531 8.084 10.925 11.981 -1.0921 -0.3926 0.5026 16319TIP3 H2 5532 8.073 10.784 12.035 1.9118 -0.6611 0.6063 16320TIP3 OH2 5533 8.154 0.801 11.194 0.1928 0.0972 0.4479 16320TIP3 H1 5534 8.199 0.716 11.199 -0.6469 -0.3610 0.5121 16320TIP3 H2 5535 8.155 0.823 11.101 -2.7188 -1.7786 -0.1627 16321TIP3 OH2 5536 8.620 8.932 9.834 -0.3162 -0.1210 0.1608 16321TIP3 H1 5537 8.544 8.878 9.858 -0.0327 -0.7048 -0.2291 16321TIP3 H2 5538 8.625 8.924 9.739 -0.2417 0.5686 0.1043 16322TIP3 OH2 5539 8.168 2.251 0.013 0.1268 0.0252 -0.1559 16322TIP3 H1 5540 8.086 2.259 0.062 0.1902 -1.1151 0.1552 16322TIP3 H2 5541 8.187 2.157 0.013 0.8069 0.1504 -1.2612 16323TIP3 OH2 5542 6.829 7.841 10.637 0.0894 0.2956 0.3597 16323TIP3 H1 5543 6.823 7.846 10.542 1.1144 1.0658 0.3161 16323TIP3 H2 5544 6.838 7.932 10.666 -3.9416 0.5091 1.5382 16324TIP3 OH2 5545 9.042 9.807 11.270 -0.5064 -0.3613 0.2060 16324TIP3 H1 5546 9.128 9.832 11.238 0.0200 -2.2856 -0.0107 16324TIP3 H2 5547 8.981 9.863 11.221 0.5797 0.7549 0.0887 16325TIP3 OH2 5548 4.700 3.939 9.735 -0.4906 0.1892 0.0221 16325TIP3 H1 5549 4.683 3.849 9.762 0.4535 -0.3300 -1.0573 16325TIP3 H2 5550 4.643 3.953 9.660 1.0198 -0.2978 -1.2478 16326TIP3 OH2 5551 2.844 7.882 11.012 -0.2549 0.6054 -0.6362 16326TIP3 H1 5552 2.751 7.864 11.001 -0.0008 -1.1637 -0.3201 16326TIP3 H2 5553 2.877 7.900 10.924 -1.0705 2.3549 -0.6145 16327TIP3 OH2 5554 8.660 4.208 9.785 0.8256 0.1967 0.3986 16327TIP3 H1 5555 8.703 4.266 9.722 -2.5139 -1.1097 -3.5122 16327TIP3 H2 5556 8.703 4.123 9.772 -0.3440 -0.2439 -0.7707 16328TIP3 OH2 5557 9.680 8.333 2.071 -0.0329 0.3723 0.0102 16328TIP3 H1 5558 9.656 8.242 2.089 -0.3966 0.2518 -0.9865 16328TIP3 H2 5559 9.729 8.328 1.988 1.6910 0.8489 0.9600 16329TIP3 OH2 5560 8.256 5.926 4.442 0.0713 -0.0771 0.0870 16329TIP3 H1 5561 8.324 5.976 4.488 0.4846 0.1810 -0.7760 16329TIP3 H2 5562 8.183 5.923 4.503 0.6924 0.0373 0.8563 16330TIP3 OH2 5563 1.397 0.535 11.361 0.1125 0.3573 0.2397 16330TIP3 H1 5564 1.416 0.626 11.382 -2.4040 0.8867 0.5058 16330TIP3 H2 5565 1.395 0.532 11.265 0.3418 0.5366 0.2295 16331TIP3 OH2 5566 4.237 0.316 3.312 0.0127 -0.3879 -0.3217 16331TIP3 H1 5567 4.172 0.341 3.378 1.0854 -0.8264 0.9300 16331TIP3 H2 5568 4.202 0.235 3.274 -0.5663 -0.1810 -0.2390 16332TIP3 OH2 5569 3.326 0.877 12.953 -0.3529 -0.1782 0.2120 16332TIP3 H1 5570 3.370 0.931 12.887 0.8413 0.2013 1.2762 16332TIP3 H2 5571 3.334 0.787 12.921 0.8354 -0.0661 0.1627 16333TIP3 OH2 5572 0.875 9.587 12.133 0.2040 0.1422 -0.5360 16333TIP3 H1 5573 0.896 9.509 12.082 -0.3406 0.3087 -1.0221 16333TIP3 H2 5574 0.960 9.630 12.147 0.2597 0.6480 -2.2220 16334TIP3 OH2 5575 3.313 6.329 11.806 0.2066 -0.1671 -0.0982 16334TIP3 H1 5576 3.400 6.350 11.773 -0.0487 -0.2180 -0.8208 16334TIP3 H2 5577 3.309 6.370 11.892 0.5964 0.6527 -0.4614 16335TIP3 OH2 5578 4.319 9.671 11.582 -0.3409 -0.1974 0.1903 16335TIP3 H1 5579 4.378 9.646 11.654 -2.6746 0.8157 2.6342 16335TIP3 H2 5580 4.312 9.592 11.529 2.7437 -0.5097 0.0214 16336TIP3 OH2 5581 2.167 9.001 10.766 -0.3053 0.1102 -0.1632 16336TIP3 H1 5582 2.198 9.078 10.815 1.9450 -0.8376 0.0598 16336TIP3 H2 5583 2.124 9.037 10.689 -1.8280 1.6035 1.2933 16337TIP3 OH2 5584 1.280 9.934 11.314 0.6155 -0.5184 -0.0441 16337TIP3 H1 5585 1.350 9.995 11.287 -0.2703 -0.5432 -2.6619 16337TIP3 H2 5586 1.243 9.975 11.393 2.0377 0.6938 0.0612 16338TIP3 OH2 5587 1.026 2.957 8.962 -0.2971 -0.1193 -0.5101 16338TIP3 H1 5588 1.070 2.884 8.918 -0.9606 0.2653 -1.8681 16338TIP3 H2 5589 0.995 3.013 8.890 -1.4994 0.4904 0.4506 16339TIP3 OH2 5590 4.694 9.699 2.636 -0.1141 0.3584 0.2342 16339TIP3 H1 5591 4.649 9.729 2.716 0.9515 0.5400 0.7849 16339TIP3 H2 5592 4.785 9.689 2.663 -0.0274 -1.1743 -0.5487 16340TIP3 OH2 5593 4.840 3.979 12.305 0.0715 0.5929 -0.2471 16340TIP3 H1 5594 4.787 4.037 12.250 0.4921 -0.3943 -1.7651 16340TIP3 H2 5595 4.911 4.035 12.337 0.1152 1.0839 -1.1507 16341TIP3 OH2 5596 0.642 8.441 10.168 0.3547 0.1027 0.1134 16341TIP3 H1 5597 0.645 8.421 10.262 -2.9378 2.1053 0.8191 16341TIP3 H2 5598 0.719 8.497 10.153 1.0747 -0.4597 1.5383 16342TIP3 OH2 5599 7.397 7.399 9.427 0.4472 0.0040 -0.0979 16342TIP3 H1 5600 7.377 7.389 9.333 2.6325 -0.5446 -0.5546 16342TIP3 H2 5601 7.435 7.486 9.434 -0.4575 0.3660 0.4447 16343TIP3 OH2 5602 6.521 3.026 12.034 0.3929 0.0871 0.0549 16343TIP3 H1 5603 6.599 3.014 11.982 -0.1619 -1.3785 -0.4713 16343TIP3 H2 5604 6.450 3.035 11.970 0.0221 0.6935 0.5320 16344TIP3 OH2 5605 3.583 6.260 4.915 0.3848 -0.1952 -0.2812 16344TIP3 H1 5606 3.577 6.173 4.954 2.1199 -0.1473 0.1976 16344TIP3 H2 5607 3.674 6.286 4.929 -0.5788 2.6408 1.5796 16345TIP3 OH2 5608 0.482 3.618 13.438 -0.7158 -0.1497 -0.2809 16345TIP3 H1 5609 0.473 3.680 13.510 0.7273 -0.8014 0.5094 16345TIP3 H2 5610 0.440 3.538 13.470 1.1229 -0.8775 0.4514 16346TIP3 OH2 5611 3.220 10.754 11.626 0.1500 -0.0761 -0.2657 16346TIP3 H1 5612 3.183 10.832 11.585 -0.0360 -0.9062 -1.7691 16346TIP3 H2 5613 3.243 10.697 11.552 0.0522 -1.5496 0.7949 16347TIP3 OH2 5614 8.450 5.860 1.726 -0.6695 0.0998 0.2887 16347TIP3 H1 5615 8.451 5.916 1.804 -1.3460 1.3869 -0.6056 16347TIP3 H2 5616 8.442 5.920 1.653 -2.0216 -1.2058 -0.6869 16348TIP3 OH2 5617 3.783 0.453 13.284 -0.2895 -0.2833 0.1576 16348TIP3 H1 5618 3.721 0.509 13.330 0.3811 -0.4441 1.3064 16348TIP3 H2 5619 3.825 0.401 13.354 -1.1933 -2.5538 -0.8902 16349TIP3 OH2 5620 2.918 11.306 10.050 -0.1950 0.0329 1.1271 16349TIP3 H1 5621 2.832 11.284 10.014 -0.7138 1.1229 1.6574 16349TIP3 H2 5622 2.980 11.267 9.989 -1.0461 1.4582 -0.7476 16350TIP3 OH2 5623 1.072 2.339 12.399 0.1858 -0.5409 -0.1010 16350TIP3 H1 5624 1.108 2.427 12.398 -0.6240 -0.1875 0.5434 16350TIP3 H2 5625 1.103 2.298 12.318 -0.4906 0.7639 -1.0544 16351TIP3 OH2 5626 5.439 5.300 2.748 0.1579 -0.4773 0.3181 16351TIP3 H1 5627 5.367 5.326 2.691 0.8814 0.1800 -0.3198 16351TIP3 H2 5628 5.412 5.215 2.782 -0.8964 -0.2688 0.0598 16352TIP3 OH2 5629 2.521 10.423 0.021 -0.3238 -1.2762 0.2651 16352TIP3 H1 5630 2.505 10.376 0.102 1.7947 0.5660 1.8558 16352TIP3 H2 5631 2.616 10.419 0.008 -0.6052 -1.6966 -2.2675 16353TIP3 OH2 5632 0.217 10.009 10.699 -0.2149 -0.9141 -0.2664 16353TIP3 H1 5633 0.292 9.966 10.739 0.0593 0.7571 1.0903 16353TIP3 H2 5634 0.251 10.092 10.667 -1.2335 -0.6548 -0.7156 16354TIP3 OH2 5635 8.785 2.050 9.628 0.5398 0.1134 0.6596 16354TIP3 H1 5636 8.879 2.053 9.643 0.7172 1.9462 -0.4236 16354TIP3 H2 5637 8.776 2.013 9.540 0.0665 -2.0917 1.5688 16355TIP3 OH2 5638 5.071 4.713 12.515 -0.2451 0.3244 0.1363 16355TIP3 H1 5639 5.112 4.640 12.469 0.9593 0.6702 0.6019 16355TIP3 H2 5640 5.112 4.791 12.477 -2.1914 0.8509 -1.0236 16356TIP3 OH2 5641 6.224 9.632 2.524 -0.2285 -0.6870 0.2191 16356TIP3 H1 5642 6.134 9.617 2.556 -0.5738 0.9053 0.0582 16356TIP3 H2 5643 6.263 9.691 2.589 0.5657 -1.0253 0.0546 16357TIP3 OH2 5644 4.383 9.214 0.127 -0.2513 -0.3442 -0.4202 16357TIP3 H1 5645 4.343 9.211 0.214 -0.0858 -0.5102 -0.3497 16357TIP3 H2 5646 4.315 9.179 0.069 -0.1518 -0.7799 -0.2779 16358TIP3 OH2 5647 9.048 9.521 9.929 -0.4090 -0.1863 -0.4435 16358TIP3 H1 5648 8.960 9.484 9.923 -0.6159 0.2791 -0.3394 16358TIP3 H2 5649 9.057 9.546 10.021 -0.8239 1.3344 -0.7900 16359TIP3 OH2 5650 10.097 4.876 12.190 0.0551 -0.2783 -0.0096 16359TIP3 H1 5651 10.096 4.807 12.123 3.7144 -1.0714 0.5228 16359TIP3 H2 5652 10.113 4.829 12.272 0.2814 1.0286 0.7262 16360TIP3 OH2 5653 3.952 10.769 12.140 0.0849 0.0085 0.0256 16360TIP3 H1 5654 3.876 10.808 12.183 0.1645 0.8453 -0.5775 16360TIP3 H2 5655 3.937 10.785 12.047 1.4563 1.0517 -0.0418 16361TIP3 OH2 5656 2.578 5.316 9.144 0.3856 0.0644 0.6463 16361TIP3 H1 5657 2.488 5.283 9.151 0.3500 0.1504 0.5852 16361TIP3 H2 5658 2.576 5.400 9.190 0.4439 0.0481 0.6785 16362TIP3 OH2 5659 5.206 9.521 11.965 0.7214 -0.2742 -0.2516 16362TIP3 H1 5660 5.170 9.527 12.054 -0.3238 0.5407 -0.7079 16362TIP3 H2 5661 5.132 9.493 11.911 1.7924 -2.6450 -0.6173 16363TIP3 OH2 5662 0.303 6.016 2.485 -0.4764 0.2224 0.1352 16363TIP3 H1 5663 0.330 6.023 2.393 1.0233 -0.2065 0.5009 16363TIP3 H2 5664 0.386 6.003 2.532 -1.3749 -1.5004 1.3438 16364TIP3 OH2 5665 4.281 2.349 11.972 0.6936 0.6007 -0.2471 16364TIP3 H1 5666 4.226 2.271 11.972 -1.0628 1.7142 1.9492 16364TIP3 H2 5667 4.320 2.351 11.885 -0.5518 -1.7597 -0.9556 16365TIP3 OH2 5668 11.542 4.316 10.111 0.1194 0.3811 -0.6485 16365TIP3 H1 5669 11.588 4.236 10.085 0.9790 0.5182 0.3655 16365TIP3 H2 5670 11.455 4.308 10.071 0.0701 -1.2251 -0.2915 16366TIP3 OH2 5671 5.284 7.742 3.148 0.4338 0.2312 -0.4604 16366TIP3 H1 5672 5.275 7.833 3.177 0.7493 0.2016 -0.2671 16366TIP3 H2 5673 5.216 7.731 3.082 0.5950 0.7032 -0.7095 16367TIP3 OH2 5674 7.355 2.694 0.210 0.2682 -0.2849 -0.1481 16367TIP3 H1 5675 7.390 2.704 0.299 -1.6527 2.5760 0.4151 16367TIP3 H2 5676 7.426 2.722 0.153 0.0581 2.4906 0.8048 16368TIP3 OH2 5677 10.628 2.535 4.191 0.3449 -0.6122 0.5731 16368TIP3 H1 5678 10.552 2.590 4.174 1.5900 0.8217 -0.7149 16368TIP3 H2 5679 10.596 2.466 4.249 -2.1076 -0.5761 -0.6196 16369TIP3 OH2 5680 3.321 8.383 1.926 0.1666 -0.5077 0.5342 16369TIP3 H1 5681 3.284 8.306 1.884 1.4628 -1.5677 1.2419 16369TIP3 H2 5682 3.280 8.386 2.013 -0.7124 0.2732 0.1085 16370TIP3 OH2 5683 3.168 2.547 9.574 0.0914 0.3959 0.7647 16370TIP3 H1 5684 3.256 2.527 9.604 0.5032 1.1743 0.0923 16370TIP3 H2 5685 3.166 2.642 9.566 0.3900 0.2381 -2.7636 16371TIP3 OH2 5686 0.978 6.871 12.722 0.3944 -0.4935 0.1982 16371TIP3 H1 5687 0.958 6.835 12.636 -0.2927 0.0891 0.1003 16371TIP3 H2 5688 0.934 6.956 12.723 0.1509 -0.6181 1.2310 16372TIP3 OH2 5689 1.499 2.332 0.183 -0.1243 -0.1507 0.0004 16372TIP3 H1 5690 1.567 2.398 0.195 -0.4599 0.1685 0.1862 16372TIP3 H2 5691 1.442 2.369 0.116 0.2466 -0.7123 -0.6269 16373TIP3 OH2 5692 7.971 8.252 3.553 -0.3622 0.3049 0.4311 16373TIP3 H1 5693 8.064 8.261 3.533 -0.4132 0.5145 0.2778 16373TIP3 H2 5694 7.968 8.194 3.628 -0.1884 -0.8135 -0.4048 16374TIP3 OH2 5695 10.089 0.281 2.998 0.1200 -0.0311 -0.6717 16374TIP3 H1 5696 10.155 0.351 2.997 -0.4644 0.5362 -2.2392 16374TIP3 H2 5697 10.140 0.200 2.995 0.7787 0.3987 -2.0038 16375TIP3 OH2 5698 9.096 1.711 2.300 0.3509 -0.0816 0.2466 16375TIP3 H1 5699 9.073 1.671 2.384 1.6870 -0.0607 0.6390 16375TIP3 H2 5700 9.189 1.694 2.290 0.6029 1.5363 -0.3534 16376TIP3 OH2 5701 6.001 11.003 10.591 0.1411 -0.4264 0.4416 16376TIP3 H1 5702 6.017 10.998 10.496 1.8034 -0.8450 0.7094 16376TIP3 H2 5703 5.987 10.912 10.617 -1.1737 -0.2299 0.4930 16377TIP3 OH2 5704 8.410 11.174 1.509 0.4823 0.1395 0.1928 16377TIP3 H1 5705 8.502 11.161 1.531 1.0571 1.4631 -1.1639 16377TIP3 H2 5706 8.373 11.219 1.585 1.1506 0.2557 0.4550 16378TIP3 OH2 5707 4.915 0.470 11.577 0.1024 0.1037 0.3097 16378TIP3 H1 5708 4.890 0.558 11.602 -0.5614 -0.2996 1.1171 16378TIP3 H2 5709 4.907 0.419 11.658 -1.3853 -1.0883 -0.5483 16379TIP3 OH2 5710 11.629 7.567 9.443 -0.0700 -0.2546 -0.4670 16379TIP3 H1 5711 11.583 7.643 9.476 0.3189 0.7446 -2.1032 16379TIP3 H2 5712 11.646 7.587 9.351 2.5202 -1.0799 -0.2729 16380TIP3 OH2 5713 7.090 9.165 12.284 -0.1646 0.1104 -0.0173 16380TIP3 H1 5714 7.142 9.085 12.297 0.5271 0.3655 -1.1029 16380TIP3 H2 5715 7.082 9.202 12.371 -1.0783 -1.4868 0.6260 16381TIP3 OH2 5716 9.912 8.118 2.931 1.1430 0.1983 -0.0786 16381TIP3 H1 5717 9.861 8.068 2.867 0.7389 1.0271 -0.4117 16381TIP3 H2 5718 9.976 8.165 2.878 -0.0452 1.9293 -0.0336 16382TIP3 OH2 5719 1.562 0.778 4.722 -0.3829 -0.2717 0.3087 16382TIP3 H1 5720 1.559 0.799 4.629 -1.7036 -0.0829 0.3749 16382TIP3 H2 5721 1.594 0.858 4.764 1.1551 -0.6644 -0.0408 16383TIP3 OH2 5722 10.880 1.079 12.590 0.0333 0.2822 0.5841 16383TIP3 H1 5723 10.804 1.105 12.537 0.7445 0.4988 -0.3521 16383TIP3 H2 5724 10.895 1.154 12.648 -1.2136 -0.2586 1.6630 16384TIP3 OH2 5725 8.067 11.206 13.251 -0.0950 0.2412 -0.0272 16384TIP3 H1 5726 8.020 11.276 13.205 1.6654 0.1138 -2.2033 16384TIP3 H2 5727 8.150 11.245 13.277 -0.2122 -0.3038 1.2552 16385TIP3 OH2 5728 0.021 2.493 1.450 -0.0579 0.2642 -0.1297 16385TIP3 H1 5729 -0.010 2.504 1.540 -0.3231 -2.2336 0.1653 16385TIP3 H2 5730 0.101 2.545 1.446 -1.0790 2.0023 0.9285 16386TIP3 OH2 5731 7.992 6.531 1.079 0.5461 -0.4367 -0.4313 16386TIP3 H1 5732 7.913 6.485 1.108 -0.4792 1.3527 -0.2652 16386TIP3 H2 5733 8.018 6.583 1.154 -0.4958 2.0727 -1.6732 16387TIP3 OH2 5734 11.442 3.724 0.477 -0.9387 -0.0172 0.5037 16387TIP3 H1 5735 11.529 3.685 0.489 -1.1662 -0.4604 0.7174 16387TIP3 H2 5736 11.459 3.806 0.430 -0.3614 0.1085 0.9202 16388TIP3 OH2 5737 4.685 7.731 12.912 -0.5380 0.3567 0.8052 16388TIP3 H1 5738 4.712 7.716 13.003 -0.7723 0.6888 0.9305 16388TIP3 H2 5739 4.714 7.820 12.893 -0.1866 0.1650 0.4415 16389TIP3 OH2 5740 3.881 8.818 11.470 -0.0039 -0.3057 -0.1231 16389TIP3 H1 5741 3.884 8.909 11.440 1.0511 -1.2970 -3.4544 16389TIP3 H2 5742 3.832 8.772 11.402 1.7017 -2.6487 0.1272 16390TIP3 OH2 5743 2.371 4.525 12.731 0.2538 -0.1645 0.8823 16390TIP3 H1 5744 2.424 4.488 12.660 -0.0043 0.1093 0.5438 16390TIP3 H2 5745 2.434 4.559 12.794 0.5621 2.6831 -0.7810 16391TIP3 OH2 5746 1.693 2.189 2.618 -0.1494 -0.2945 -0.3212 16391TIP3 H1 5747 1.753 2.168 2.689 0.3423 1.7166 -0.0792 16391TIP3 H2 5748 1.608 2.155 2.648 0.5835 -1.9886 -0.0843 16392TIP3 OH2 5749 0.719 0.890 11.491 -0.5933 0.8813 0.0723 16392TIP3 H1 5750 0.723 0.986 11.493 0.8955 0.8775 -0.9889 16392TIP3 H2 5751 0.795 0.861 11.541 -0.5346 0.2635 -0.3600 16393TIP3 OH2 5752 -0.009 6.062 10.883 0.1050 0.7114 0.1903 16393TIP3 H1 5753 0.070 6.065 10.830 0.0924 -0.1061 0.1154 16393TIP3 H2 5754 0.006 5.992 10.945 -1.3997 -0.9515 -1.2106 16394TIP3 OH2 5755 8.965 9.505 9.436 0.1918 -0.0052 -0.6312 16394TIP3 H1 5756 9.031 9.574 9.429 0.6232 -0.3860 -0.3487 16394TIP3 H2 5757 8.955 9.474 9.346 -1.0895 1.4081 -1.0188 16395TIP3 OH2 5758 11.200 8.186 9.164 -0.5658 -0.1717 -0.0238 16395TIP3 H1 5759 11.205 8.226 9.077 -0.8275 0.3809 0.2104 16395TIP3 H2 5760 11.290 8.190 9.197 -0.0947 -1.9514 -0.9363 16396TIP3 OH2 5761 -0.038 2.952 11.850 -0.4201 0.3851 -0.2790 16396TIP3 H1 5762 0.010 3.023 11.893 -0.5842 1.9240 -2.4836 16396TIP3 H2 5763 0.028 2.906 11.799 -0.5965 -0.0808 -0.0905 16397TIP3 OH2 5764 5.475 1.413 1.685 0.3185 -0.0880 0.0494 16397TIP3 H1 5765 5.508 1.328 1.712 -0.4883 -0.0622 1.1823 16397TIP3 H2 5766 5.490 1.470 1.760 0.7455 0.7637 -0.6525 16398TIP3 OH2 5767 7.603 0.422 3.167 0.1417 0.4987 -0.5375 16398TIP3 H1 5768 7.607 0.405 3.073 -0.0064 2.0218 -0.8406 16398TIP3 H2 5769 7.538 0.491 3.176 -0.0793 0.1474 0.7285 16399TIP3 OH2 5770 0.342 0.976 10.977 0.0292 -0.6298 -0.0691 16399TIP3 H1 5771 0.363 0.887 10.949 -0.2472 -0.4064 -1.0265 16399TIP3 H2 5772 0.427 1.014 11.002 0.8602 0.1026 -3.4410 16400TIP3 OH2 5773 9.669 0.226 12.819 0.4831 0.3396 -0.2409 16400TIP3 H1 5774 9.598 0.163 12.805 0.8302 -0.4314 1.2046 16400TIP3 H2 5775 9.651 0.263 12.906 1.9563 -0.0473 0.2506 16401TIP3 OH2 5776 6.721 11.426 10.891 0.1741 -0.0671 0.1293 16401TIP3 H1 5777 6.725 11.431 10.986 0.6932 -1.7962 0.2282 16401TIP3 H2 5778 6.679 11.508 10.864 -1.4939 -0.2660 1.9481 16402TIP3 OH2 5779 8.569 1.129 11.798 0.3048 0.0716 -0.0469 16402TIP3 H1 5780 8.608 1.121 11.711 0.5508 -0.2319 0.0870 16402TIP3 H2 5781 8.510 1.054 11.804 0.6831 -0.2140 0.2406 16403TIP3 OH2 5782 9.643 0.988 13.385 -0.6107 -0.4113 -0.1923 16403TIP3 H1 5783 9.637 1.077 13.418 -1.6635 -0.1044 -1.1274 16403TIP3 H2 5784 9.704 0.944 13.444 -0.9864 0.6009 0.9918 16404TIP3 OH2 5785 3.913 3.269 10.376 -0.4737 0.4578 0.3719 16404TIP3 H1 5786 3.997 3.249 10.419 -1.3248 -0.1660 1.7956 16404TIP3 H2 5787 3.866 3.186 10.374 -1.5010 1.0142 0.5918 16405TIP3 OH2 5788 6.280 10.378 9.941 0.0157 -0.1247 0.0958 16405TIP3 H1 5789 6.304 10.466 9.912 -0.5805 -0.0844 -0.3022 16405TIP3 H2 5790 6.233 10.391 10.023 -0.8548 0.0107 -0.4133 16406TIP3 OH2 5791 1.177 6.782 11.748 0.3923 0.2038 0.7095 16406TIP3 H1 5792 1.145 6.735 11.671 0.8390 0.7162 0.2036 16406TIP3 H2 5793 1.262 6.741 11.767 0.3343 0.1547 0.8685 16407TIP3 OH2 5794 1.823 11.512 13.220 -0.1124 -0.3542 -0.6090 16407TIP3 H1 5795 1.851 11.601 13.199 1.1830 -0.1131 1.7892 16407TIP3 H2 5796 1.768 11.486 13.146 0.1938 2.0905 -1.7955 16408TIP3 OH2 5797 8.677 6.667 12.117 -0.2906 -0.2498 0.0280 16408TIP3 H1 5798 8.651 6.755 12.089 0.7922 0.3051 0.6821 16408TIP3 H2 5799 8.624 6.650 12.195 0.6267 0.5262 0.8579 16409TIP3 OH2 5800 10.551 10.851 9.549 0.1465 0.0635 -0.3466 16409TIP3 H1 5801 10.583 10.819 9.464 0.5196 2.8476 -1.4004 16409TIP3 H2 5802 10.466 10.892 9.528 -0.0774 0.1767 0.7503 16410TIP3 OH2 5803 2.251 1.650 10.209 -0.2681 0.2831 0.2767 16410TIP3 H1 5804 2.253 1.647 10.304 0.0152 -0.0003 0.2646 16410TIP3 H2 5805 2.321 1.711 10.186 0.2906 -0.3677 0.2236 16411TIP3 OH2 5806 8.616 8.668 8.647 -0.5708 0.0046 -0.6896 16411TIP3 H1 5807 8.650 8.619 8.721 1.4789 0.5658 -1.2027 16411TIP3 H2 5808 8.658 8.629 8.570 -0.1565 1.4622 -1.2449 16412TIP3 OH2 5809 10.631 6.793 9.973 -0.0981 0.1825 -0.2581 16412TIP3 H1 5810 10.699 6.744 10.020 0.6673 2.0382 0.6624 16412TIP3 H2 5811 10.654 6.781 9.881 1.7634 1.0885 0.0376 16413TIP3 OH2 5812 10.908 10.828 11.622 -0.0078 -0.1256 0.1634 16413TIP3 H1 5813 10.829 10.807 11.672 0.1090 -1.3597 -0.1430 16413TIP3 H2 5814 10.889 10.912 11.581 -0.4028 0.5359 1.6534 16414TIP3 OH2 5815 5.158 5.158 1.365 -0.1542 -0.2268 -0.3761 16414TIP3 H1 5816 5.079 5.152 1.312 -0.5207 -0.2047 0.1588 16414TIP3 H2 5817 5.158 5.077 1.417 -0.4819 0.3306 0.5124 16415TIP3 OH2 5818 7.048 6.368 3.917 -0.3640 0.0887 0.2632 16415TIP3 H1 5819 7.142 6.349 3.921 -0.0982 1.4913 1.8395 16415TIP3 H2 5820 7.016 6.346 4.004 -1.3722 0.2460 -0.0618 16416TIP3 OH2 5821 7.601 0.195 2.687 -0.1519 -0.2780 0.1067 16416TIP3 H1 5822 7.588 0.170 2.595 -3.0616 2.3175 -0.3338 16416TIP3 H2 5823 7.555 0.128 2.737 -0.8141 -0.2729 -0.4939 16417TIP3 OH2 5824 2.779 8.343 13.030 0.7533 -0.6407 0.3393 16417TIP3 H1 5825 2.751 8.308 12.945 0.1001 0.1738 0.2073 16417TIP3 H2 5826 2.699 8.380 13.067 0.8220 -1.7702 1.7170 16418TIP3 OH2 5827 10.190 6.986 4.134 0.5838 -0.1889 -0.4159 16418TIP3 H1 5828 10.189 6.891 4.121 -3.2913 -0.8834 2.8598 16418TIP3 H2 5829 10.153 7.022 4.054 0.5435 -1.6189 -1.0598 16419TIP3 OH2 5830 9.128 10.321 8.519 0.0441 0.2429 0.6379 16419TIP3 H1 5831 9.188 10.339 8.592 0.8261 -0.4033 0.1836 16419TIP3 H2 5832 9.142 10.393 8.458 -1.4208 1.3852 1.5875 16420TIP3 OH2 5833 0.479 4.291 10.493 0.4996 0.0266 -0.3217 16420TIP3 H1 5834 0.389 4.278 10.465 -0.0148 1.5235 0.5397 16420TIP3 H2 5835 0.499 4.382 10.470 1.9180 -0.3704 -0.8010 16421TIP3 OH2 5836 10.962 11.129 0.771 0.1233 0.2460 -0.2971 16421TIP3 H1 5837 10.919 11.114 0.687 -0.5420 -0.3126 0.1335 16421TIP3 H2 5838 10.960 11.044 0.815 -0.3755 0.7388 0.6591 16422TIP3 OH2 5839 10.944 9.683 0.016 0.2983 0.2871 -0.2300 16422TIP3 H1 5840 10.910 9.595 0.001 2.5078 -0.6822 0.1655 16422TIP3 H2 5841 10.891 9.717 0.088 0.7594 -1.5555 1.0429 16423TIP3 OH2 5842 8.843 9.233 10.490 -0.3260 -0.2904 -0.3013 16423TIP3 H1 5843 8.834 9.326 10.511 0.0738 -0.1562 -0.6891 16423TIP3 H2 5844 8.895 9.197 10.562 0.4806 0.0310 -0.6991 16424TIP3 OH2 5845 3.571 2.627 8.940 0.1206 0.0094 0.2411 16424TIP3 H1 5846 3.555 2.688 9.012 1.7536 -1.3045 1.8185 16424TIP3 H2 5847 3.640 2.668 8.888 -0.6924 0.7180 -0.3073 16425TIP3 OH2 5848 4.256 3.198 4.466 0.0735 -0.4694 -0.2646 16425TIP3 H1 5849 4.286 3.225 4.380 -1.8142 4.8795 0.3919 16425TIP3 H2 5850 4.332 3.208 4.523 1.1615 -3.4469 -1.0253 16426TIP3 OH2 5851 10.766 1.076 9.560 -0.1415 -0.6257 0.2521 16426TIP3 H1 5852 10.674 1.091 9.581 -0.0842 -1.0507 0.8276 16426TIP3 H2 5853 10.766 1.050 9.468 -0.4868 0.4368 -0.0597 16427TIP3 OH2 5854 0.293 10.180 11.260 0.1584 -0.3294 0.2151 16427TIP3 H1 5855 0.332 10.263 11.232 -1.5467 0.0884 -1.1831 16427TIP3 H2 5856 0.330 10.115 11.201 2.8365 -0.9853 2.4118 16428TIP3 OH2 5857 1.942 9.739 8.891 -0.1877 0.0707 0.7217 16428TIP3 H1 5858 1.930 9.701 8.804 -0.1514 0.6252 0.4711 16428TIP3 H2 5859 1.853 9.757 8.921 -0.1492 1.0451 0.2715 16429TIP3 OH2 5860 0.208 7.917 12.435 -0.6562 0.2048 0.1764 16429TIP3 H1 5861 0.232 8.010 12.440 -0.7038 0.1660 2.1137 16429TIP3 H2 5862 0.113 7.916 12.441 -0.6711 0.0370 -0.0742 16430TIP3 OH2 5863 2.668 9.971 10.985 -0.2655 0.2001 0.2680 16430TIP3 H1 5864 2.728 9.933 11.049 1.1495 0.4057 -0.8926 16430TIP3 H2 5865 2.585 9.926 11.002 0.6858 -1.5350 0.6361 16431TIP3 OH2 5866 1.497 7.149 0.614 0.1383 -0.2612 -0.1964 16431TIP3 H1 5867 1.434 7.162 0.685 0.1823 -1.0613 -0.0053 16431TIP3 H2 5868 1.576 7.196 0.643 0.4135 -1.2033 0.6462 16432TIP3 OH2 5869 1.488 2.302 1.705 -0.1089 0.0976 -0.4619 16432TIP3 H1 5870 1.579 2.274 1.690 -0.1084 -0.4319 0.4144 16432TIP3 H2 5871 1.435 2.230 1.671 -0.1559 -0.2249 0.2783 16433TIP3 OH2 5872 4.158 1.025 10.611 0.0894 0.0215 0.1439 16433TIP3 H1 5873 4.129 1.097 10.554 -0.4172 -1.7009 -1.9373 16433TIP3 H2 5874 4.170 1.065 10.697 -0.6107 2.4770 -0.8180 16434TIP3 OH2 5875 1.870 7.452 10.899 -0.0031 1.0836 -0.2763 16434TIP3 H1 5876 1.922 7.419 10.825 -0.9508 -0.1258 -0.4299 16434TIP3 H2 5877 1.792 7.397 10.900 -0.6896 2.0313 0.7461 16435TIP3 OH2 5878 10.602 1.423 0.669 0.1563 0.2391 -0.1403 16435TIP3 H1 5879 10.540 1.493 0.690 -1.6051 -0.9205 -1.1963 16435TIP3 H2 5880 10.669 1.429 0.737 -1.4620 1.1464 1.4673 16436TIP3 OH2 5881 4.140 1.252 11.241 -0.0555 -0.2331 0.3450 16436TIP3 H1 5882 4.224 1.277 11.203 0.2857 0.0535 1.2642 16436TIP3 H2 5883 4.098 1.198 11.174 0.8063 -0.2757 -0.1692 16437TIP3 OH2 5884 1.709 6.001 3.027 0.2823 -0.1901 -0.4706 16437TIP3 H1 5885 1.682 6.080 2.981 2.4702 0.6397 -0.4144 16437TIP3 H2 5886 1.802 6.014 3.046 0.4784 -2.3758 0.3672 16438TIP3 OH2 5887 2.880 5.900 9.376 -0.7831 -0.4839 -0.4585 16438TIP3 H1 5888 2.822 5.855 9.315 -1.0508 -0.1435 -0.4519 16438TIP3 H2 5889 2.827 5.915 9.454 -0.8904 0.4419 -0.7065 16439TIP3 OH2 5890 5.866 4.323 10.048 0.5911 0.2652 -0.3213 16439TIP3 H1 5891 5.841 4.313 9.956 -1.9069 -1.2563 0.4139 16439TIP3 H2 5892 5.952 4.282 10.053 -0.3200 -2.0418 -1.5703 16440TIP3 OH2 5893 0.137 0.613 2.641 -0.2676 0.3979 0.0203 16440TIP3 H1 5894 0.045 0.603 2.615 -0.0824 -3.1211 0.1452 16440TIP3 H2 5895 0.136 0.600 2.735 0.3425 0.4291 0.0323 16441TIP3 OH2 5896 2.670 5.830 9.133 -0.2292 0.1383 0.3725 16441TIP3 H1 5897 2.724 5.901 9.100 0.2256 -1.5382 -2.9106 16441TIP3 H2 5898 2.582 5.866 9.137 -0.0557 0.8922 -1.5140 16442TIP3 OH2 5899 7.341 2.878 1.096 -0.0189 -0.1122 -0.4694 16442TIP3 H1 5900 7.326 2.784 1.088 2.1070 -0.4661 -0.7401 16442TIP3 H2 5901 7.433 2.890 1.072 0.7068 1.6076 2.7145 16443TIP3 OH2 5902 7.766 2.085 2.216 -0.1044 -0.0380 -0.5016 16443TIP3 H1 5903 7.742 2.097 2.124 -0.9822 -0.7750 -0.3878 16443TIP3 H2 5904 7.723 2.158 2.261 0.3994 0.3740 -0.6852 16444TIP3 OH2 5905 9.572 8.458 4.931 -0.4323 0.5366 0.9952 16444TIP3 H1 5906 9.595 8.367 4.948 -2.0884 -0.5043 -1.7890 16444TIP3 H2 5907 9.476 8.459 4.928 -0.5215 2.6977 2.3479 16445TIP3 OH2 5908 8.973 3.801 13.573 -0.7010 0.0551 0.4926 16445TIP3 H1 5909 8.982 3.883 13.524 -0.4081 -1.5811 -2.4151 16445TIP3 H2 5910 8.960 3.734 13.506 0.9603 -2.5829 2.5777 16446TIP3 OH2 5911 0.511 1.840 3.754 -0.1805 0.4141 0.0828 16446TIP3 H1 5912 0.458 1.919 3.749 0.9740 1.2198 0.2143 16446TIP3 H2 5913 0.582 1.863 3.814 -0.2084 -0.9579 0.6763 16447TIP3 OH2 5914 11.345 9.222 12.616 0.5212 -0.3129 0.1492 16447TIP3 H1 5915 11.347 9.308 12.574 -0.5773 -0.6777 -0.6985 16447TIP3 H2 5916 11.252 9.199 12.619 0.8752 -2.0700 -0.9080 16448TIP3 OH2 5917 2.985 0.338 0.764 -0.0270 -0.5887 -0.2699 16448TIP3 H1 5918 2.936 0.285 0.827 0.7371 1.4884 2.2662 16448TIP3 H2 5919 3.043 0.392 0.818 1.9461 0.1435 -2.9007 16449TIP3 OH2 5920 0.096 7.538 11.362 0.3040 -0.5587 0.5747 16449TIP3 H1 5921 0.111 7.602 11.432 0.9712 -0.4876 0.3747 16449TIP3 H2 5922 0.184 7.515 11.332 0.0373 -0.9795 0.1117 16450TIP3 OH2 5923 11.191 1.337 2.923 -0.0383 -0.0539 0.0748 16450TIP3 H1 5924 11.240 1.318 3.003 -2.2638 -1.6801 1.1655 16450TIP3 H2 5925 11.136 1.260 2.910 -2.4746 1.7211 -0.9036 16451TIP3 OH2 5926 6.348 8.256 11.117 0.4190 -0.1852 0.1843 16451TIP3 H1 5927 6.303 8.239 11.200 -0.3236 -0.4699 -0.2759 16451TIP3 H2 5928 6.425 8.199 11.119 -0.9869 -2.1901 -0.4730 16452TIP3 OH2 5929 1.295 10.347 13.236 -0.6060 -0.3325 0.3365 16452TIP3 H1 5930 1.200 10.349 13.245 -0.7164 1.4614 -0.7171 16452TIP3 H2 5931 1.314 10.263 13.195 -1.8154 -0.3966 -0.1259 16453TIP3 OH2 5932 0.494 10.453 11.504 0.0051 0.3585 0.2099 16453TIP3 H1 5933 0.467 10.535 11.464 -0.1614 -0.5920 -1.7565 16453TIP3 H2 5934 0.441 10.446 11.583 -1.1939 1.3543 -0.4682 16454TIP3 OH2 5935 4.935 8.373 1.523 -0.1002 -0.2050 0.6112 16454TIP3 H1 5936 5.024 8.341 1.508 0.5202 1.2411 1.0862 16454TIP3 H2 5937 4.897 8.308 1.583 0.9756 -0.3342 1.1877 16455TIP3 OH2 5938 3.136 9.923 12.092 -0.4893 0.3189 0.1299 16455TIP3 H1 5939 3.191 9.907 12.016 -1.3351 1.2370 -0.7039 16455TIP3 H2 5940 3.106 10.013 12.082 -0.1995 0.6451 1.8355 16456TIP3 OH2 5941 4.848 9.801 12.079 0.0082 -0.0327 0.2030 16456TIP3 H1 5942 4.923 9.766 12.126 1.2409 0.6448 -1.1934 16456TIP3 H2 5943 4.854 9.896 12.092 -0.0720 0.0995 -0.6644 16457TIP3 OH2 5944 6.336 4.920 9.847 0.1985 0.1275 0.0160 16457TIP3 H1 5945 6.289 4.858 9.791 -0.3123 -0.0561 0.6442 16457TIP3 H2 5946 6.428 4.894 9.839 0.0735 -0.2158 -0.3330 16458TIP3 OH2 5947 4.200 10.890 11.115 0.0071 -0.2911 -1.1288 16458TIP3 H1 5948 4.223 10.797 11.127 -0.4572 -0.3476 -0.6268 16458TIP3 H2 5949 4.121 10.888 11.061 -0.0792 -0.1990 -1.0077 16459TIP3 OH2 5950 10.473 4.556 12.093 -0.4177 -0.0913 0.2459 16459TIP3 H1 5951 10.539 4.547 12.023 -1.3561 1.1373 -0.8376 16459TIP3 H2 5952 10.405 4.492 12.070 0.2315 -1.2020 1.2459 16460TIP3 OH2 5953 6.177 3.964 2.760 -0.1455 0.3546 -0.3314 16460TIP3 H1 5954 6.232 3.885 2.756 0.5702 0.7161 1.5096 16460TIP3 H2 5955 6.110 3.949 2.694 1.1121 -0.9215 -1.3961 16461TIP3 OH2 5956 6.182 7.109 12.321 -0.0363 0.0585 -0.3264 16461TIP3 H1 5957 6.210 7.034 12.269 -0.4220 0.3891 -1.0219 16461TIP3 H2 5958 6.156 7.175 12.257 0.4525 0.8572 0.2755 16462TIP3 OH2 5959 9.313 3.937 0.065 0.2396 0.3493 -0.3413 16462TIP3 H1 5960 9.387 3.878 0.051 0.3455 0.5979 -0.8164 16462TIP3 H2 5961 9.250 3.883 0.114 1.3792 0.6283 1.5448 16463TIP3 OH2 5962 1.213 10.381 9.230 -0.1340 -0.2507 -0.1045 16463TIP3 H1 5963 1.166 10.299 9.215 -0.6148 0.1399 -0.8276 16463TIP3 H2 5964 1.145 10.448 9.229 0.4984 0.4813 -2.4499 16464TIP3 OH2 5965 11.443 4.320 10.406 0.9196 0.3871 -0.1677 16464TIP3 H1 5966 11.482 4.399 10.445 -0.5792 0.7114 0.7635 16464TIP3 H2 5967 11.478 4.317 10.317 0.7633 2.2919 -0.3356 16465TIP3 OH2 5968 3.376 7.134 11.523 0.0323 0.5315 -0.0941 16465TIP3 H1 5969 3.352 7.141 11.430 1.3905 -0.1241 -0.5126 16465TIP3 H2 5970 3.295 7.104 11.565 -1.3020 3.0093 -0.6543 16466TIP3 OH2 5971 11.112 8.136 10.949 0.2279 -0.0591 0.2746 16466TIP3 H1 5972 11.206 8.155 10.959 0.9211 -1.7457 -2.1062 16466TIP3 H2 5973 11.073 8.221 10.931 1.2860 0.6750 1.2697 16467TIP3 OH2 5974 1.085 0.670 11.219 -0.4947 -0.1313 0.4125 16467TIP3 H1 5975 1.170 0.673 11.263 -1.6371 0.7195 2.6998 16467TIP3 H2 5976 1.031 0.614 11.274 -2.0671 1.1610 0.2556 16468TIP3 OH2 5977 9.762 4.751 11.193 0.3047 -0.0497 0.4191 16468TIP3 H1 5978 9.771 4.742 11.288 -0.5057 -0.3342 0.4816 16468TIP3 H2 5979 9.671 4.780 11.180 1.1070 2.4497 -0.1416 16469TIP3 OH2 5980 7.366 6.607 12.035 -0.7245 0.1766 -0.0037 16469TIP3 H1 5981 7.327 6.682 12.081 0.0907 -0.1430 1.2630 16469TIP3 H2 5982 7.355 6.534 12.096 1.1756 -0.0702 0.0957 16470TIP3 OH2 5983 0.694 10.277 2.891 0.8253 0.3513 0.8363 16470TIP3 H1 5984 0.774 10.226 2.884 -0.4182 -1.5071 -1.2991 16470TIP3 H2 5985 0.673 10.303 2.801 -2.0098 -1.0414 0.9728 16471TIP3 OH2 5986 10.482 11.345 9.271 -0.2542 0.1465 0.1220 16471TIP3 H1 5987 10.389 11.327 9.260 -0.3779 0.6360 0.3216 16471TIP3 H2 5988 10.488 11.441 9.262 0.5332 -0.0447 -2.1582 16472TIP3 OH2 5989 0.413 5.614 10.559 -0.2048 -0.8379 0.2097 16472TIP3 H1 5990 0.413 5.690 10.618 -0.6852 -2.4199 2.3943 16472TIP3 H2 5991 0.410 5.652 10.471 -1.1802 1.6551 1.2171 16473TIP3 OH2 5992 4.292 5.298 8.990 0.7259 0.1505 0.0183 16473TIP3 H1 5993 4.281 5.229 9.056 1.0305 0.0110 -0.0784 16473TIP3 H2 5994 4.226 5.278 8.923 -2.2951 2.3847 2.0132 16474TIP3 OH2 5995 0.412 8.254 9.524 -0.0972 0.2375 0.2294 16474TIP3 H1 5996 0.458 8.170 9.532 1.4492 1.1037 0.9120 16474TIP3 H2 5997 0.466 8.305 9.463 0.2031 1.4856 1.4934 16475TIP3 OH2 5998 4.827 1.772 10.324 -0.4029 -0.4761 -0.0425 16475TIP3 H1 5999 4.878 1.842 10.284 -2.7510 1.5328 0.1850 16475TIP3 H2 6000 4.887 1.698 10.329 2.7846 1.9331 1.1471 16476TIP3 OH2 6001 4.466 11.578 1.290 0.4771 0.0279 0.5508 16476TIP3 H1 6002 4.390 11.637 1.287 0.3382 -0.0880 1.5024 16476TIP3 H2 6003 4.431 11.494 1.258 -0.0198 -0.2456 1.7720 16477TIP3 OH2 6004 3.403 1.716 9.085 -0.1075 0.3556 -0.7400 16477TIP3 H1 6005 3.433 1.729 8.995 -0.0667 0.1980 -0.7494 16477TIP3 H2 6006 3.322 1.667 9.076 -0.9658 1.7402 -0.7731 16478TIP3 OH2 6007 2.405 11.207 10.245 -0.0446 0.2737 0.3354 16478TIP3 H1 6008 2.324 11.170 10.279 -0.8030 -0.0141 -1.6387 16478TIP3 H2 6009 2.426 11.153 10.169 2.0682 0.2954 0.8152 16479TIP3 OH2 6010 3.791 8.449 11.383 0.2351 -0.4177 -0.1811 16479TIP3 H1 6011 3.724 8.412 11.440 0.6918 -0.3604 0.4034 16479TIP3 H2 6012 3.742 8.504 11.322 -0.3359 -1.0886 -0.3415 16480TIP3 OH2 6013 5.290 2.921 11.741 0.3994 0.6594 0.0233 16480TIP3 H1 6014 5.227 2.858 11.705 1.3145 -0.9113 1.0552 16480TIP3 H2 6015 5.281 2.911 11.835 0.8666 1.8033 0.1899 16481TIP3 OH2 6016 5.749 7.600 11.480 -0.3838 -0.0589 -0.8566 16481TIP3 H1 6017 5.728 7.512 11.512 -0.7246 -0.0448 -1.0387 16481TIP3 H2 6018 5.843 7.608 11.492 -0.6217 0.3140 1.1079 16482TIP3 OH2 6019 2.827 10.783 10.657 0.1074 0.3084 -0.7907 16482TIP3 H1 6020 2.763 10.789 10.728 -0.8669 1.4501 -1.7078 16482TIP3 H2 6021 2.789 10.719 10.596 0.4805 0.0284 -0.7305 16483TIP3 OH2 6022 11.497 3.133 9.340 0.3704 -0.1703 0.0463 16483TIP3 H1 6023 11.531 3.197 9.277 -2.4871 1.0034 -0.4620 16483TIP3 H2 6024 11.531 3.162 9.425 1.7742 0.0495 -0.5785 16484TIP3 OH2 6025 5.755 5.124 4.354 -0.0381 -0.2888 -0.6736 16484TIP3 H1 6026 5.784 5.054 4.296 -0.2039 0.5394 -1.8015 16484TIP3 H2 6027 5.674 5.156 4.315 -1.1600 -0.8870 1.0346 16485TIP3 OH2 6028 4.213 7.661 9.442 0.1625 0.4369 -0.4640 16485TIP3 H1 6029 4.237 7.750 9.417 -1.9862 1.0977 -0.3889 16485TIP3 H2 6030 4.120 7.653 9.418 0.1623 -1.6044 0.0094 16486TIP3 OH2 6031 7.817 6.788 3.759 -0.5816 -0.4368 -0.0709 16486TIP3 H1 6032 7.770 6.756 3.682 0.7873 0.4781 -1.3503 16486TIP3 H2 6033 7.776 6.871 3.780 -1.9692 -1.3990 1.1939 16487TIP3 OH2 6034 11.541 8.129 0.895 0.1305 -0.1505 0.5466 16487TIP3 H1 6035 11.465 8.119 0.838 0.5649 1.0485 -0.2895 16487TIP3 H2 6036 11.597 8.055 0.874 -0.2032 -0.3052 0.1946 16488TIP3 OH2 6037 10.884 10.568 4.180 -0.1554 0.2118 -0.5622 16488TIP3 H1 6038 10.957 10.507 4.172 0.2259 0.7791 -1.5922 16488TIP3 H2 6039 10.925 10.654 4.181 -0.5593 0.4656 2.4485 16489TIP3 OH2 6040 3.162 6.862 3.117 -0.2772 -0.0420 -0.4584 16489TIP3 H1 6041 3.232 6.863 3.052 -1.2321 0.5295 -1.5347 16489TIP3 H2 6042 3.081 6.858 3.065 -1.1088 1.3164 0.6466 16490TIP3 OH2 6043 4.707 5.080 0.008 0.0774 -0.0985 -0.3782 16490TIP3 H1 6044 4.785 5.045 0.051 -0.3773 -0.4153 0.2043 16490TIP3 H2 6045 4.637 5.068 0.072 -0.0829 1.9972 -0.0813 16491TIP3 OH2 6046 9.440 5.265 9.998 -0.3258 -0.0025 -0.1526 16491TIP3 H1 6047 9.478 5.187 10.039 0.3480 0.8896 0.9605 16491TIP3 H2 6048 9.463 5.255 9.905 0.8873 -0.4975 0.1743 16492TIP3 OH2 6049 11.278 4.179 1.766 0.1155 0.6588 0.4995 16492TIP3 H1 6050 11.287 4.185 1.861 -1.3060 2.6121 0.5741 16492TIP3 H2 6051 11.328 4.253 1.732 0.1710 0.2893 -0.2545 16493TIP3 OH2 6052 11.100 4.514 10.192 -0.1789 -0.2982 -0.0221 16493TIP3 H1 6053 11.060 4.522 10.279 -0.0281 -0.6759 0.0876 16493TIP3 H2 6054 11.069 4.590 10.143 2.2088 1.7112 1.3313 16494TIP3 OH2 6055 0.757 5.630 3.403 0.1069 -0.0239 0.0451 16494TIP3 H1 6056 0.794 5.672 3.325 0.5405 0.0953 0.3123 16494TIP3 H2 6057 0.667 5.610 3.379 -0.3735 1.8192 0.1913 16495TIP3 OH2 6058 11.619 2.195 11.525 0.6501 -0.0342 0.2711 16495TIP3 H1 6059 11.592 2.123 11.581 0.9745 -0.7683 -0.4984 16495TIP3 H2 6060 11.647 2.154 11.443 0.7035 0.9693 -0.2412 16496TIP3 OH2 6061 3.419 4.781 11.197 -0.0988 -0.1988 0.4991 16496TIP3 H1 6062 3.461 4.801 11.281 1.0425 2.0237 -0.4937 16496TIP3 H2 6063 3.326 4.771 11.218 0.1695 0.2907 2.0395 16497TIP3 OH2 6064 1.923 6.166 10.713 -0.0026 -0.7329 -0.0882 16497TIP3 H1 6065 1.997 6.223 10.733 0.7008 -2.2054 1.8673 16497TIP3 H2 6066 1.926 6.098 10.781 -3.9095 -0.2066 0.8542 16498TIP3 OH2 6067 2.756 10.736 12.433 0.9743 -0.2332 -0.3791 16498TIP3 H1 6068 2.780 10.646 12.454 -1.0449 -1.0467 -1.1860 16498TIP3 H2 6069 2.782 10.788 12.509 -2.9185 -2.4275 2.8456 16499TIP3 OH2 6070 2.781 9.404 13.256 -0.1782 -0.4023 -0.3478 16499TIP3 H1 6071 2.738 9.342 13.197 1.2329 -0.5077 -1.3330 16499TIP3 H2 6072 2.868 9.366 13.271 -0.2417 0.0122 1.2231 16500TIP3 OH2 6073 3.344 0.986 10.935 -0.0741 0.0342 -0.2641 16500TIP3 H1 6074 3.340 1.029 10.850 -1.3013 1.1552 0.3207 16500TIP3 H2 6075 3.340 0.892 10.914 1.0018 0.2402 -1.4836 16501TIP3 OH2 6076 2.777 5.249 9.602 -0.3230 -0.1726 0.5544 16501TIP3 H1 6077 2.853 5.281 9.651 0.4263 -0.3683 -0.4459 16501TIP3 H2 6078 2.780 5.296 9.519 0.6779 -2.5657 -0.8680 16502TIP3 OH2 6079 4.493 0.703 9.852 0.3023 -0.7915 -0.1512 16502TIP3 H1 6080 4.475 0.656 9.933 -0.0691 -1.0397 -0.3769 16502TIP3 H2 6081 4.419 0.683 9.795 0.6663 -0.7917 -0.6293 16503TIP3 OH2 6082 8.149 1.472 9.972 -0.7547 -0.2325 -0.1141 16503TIP3 H1 6083 8.186 1.456 10.059 -0.5533 1.2550 0.0925 16503TIP3 H2 6084 8.189 1.554 9.944 -2.9152 0.7606 -0.4444 16504TIP3 OH2 6085 4.646 5.980 8.887 0.2278 0.2696 -0.4441 16504TIP3 H1 6086 4.617 5.950 8.801 -0.1654 1.7112 -0.8394 16504TIP3 H2 6087 4.731 6.022 8.871 1.0826 -1.1484 0.2047 16505TIP3 OH2 6088 6.232 1.014 3.577 -0.1445 0.3602 0.1540 16505TIP3 H1 6089 6.259 0.956 3.648 0.5906 1.7311 1.0542 16505TIP3 H2 6090 6.304 1.012 3.515 -0.6727 -0.6350 -0.4554 16506TIP3 OH2 6091 1.378 6.178 0.747 0.4551 -0.1551 0.2193 16506TIP3 H1 6092 1.358 6.266 0.777 -0.2681 -0.1852 -0.1314 16506TIP3 H2 6093 1.468 6.182 0.717 0.6881 0.2570 0.9560 16507TIP3 OH2 6094 2.199 3.652 1.682 0.0794 0.0773 0.0040 16507TIP3 H1 6095 2.153 3.706 1.747 0.5030 0.6564 -0.1708 16507TIP3 H2 6096 2.288 3.645 1.716 0.2475 0.2037 -0.4046 16508TIP3 OH2 6097 4.775 10.349 13.152 -0.0183 0.7198 0.0615 16508TIP3 H1 6098 4.860 10.334 13.192 -0.3919 -1.9678 0.0133 16508TIP3 H2 6099 4.733 10.414 13.208 1.0116 0.0292 1.7130 16509TIP3 OH2 6100 4.071 0.022 1.215 0.0643 -0.1379 -0.3158 16509TIP3 H1 6101 4.052 0.058 1.302 1.1642 -0.6148 0.1369 16509TIP3 H2 6102 4.151 0.067 1.187 -0.1287 -0.1941 -0.9624 16510TIP3 OH2 6103 0.413 5.740 2.260 0.3232 -0.4126 0.2499 16510TIP3 H1 6104 0.450 5.764 2.175 0.6733 0.3817 0.6222 16510TIP3 H2 6105 0.322 5.718 2.241 -0.0193 1.2309 -0.1157 16511TIP3 OH2 6106 2.430 9.104 3.725 -0.3925 0.2839 -0.0760 16511TIP3 H1 6107 2.442 9.038 3.793 0.0796 1.1075 0.6672 16511TIP3 H2 6108 2.439 9.188 3.771 1.5211 0.8759 -1.3913 16512TIP3 OH2 6109 2.621 0.614 0.793 -0.2663 -0.0719 -0.3318 16512TIP3 H1 6110 2.620 0.707 0.817 -0.8959 0.1261 -1.0676 16512TIP3 H2 6111 2.602 0.614 0.699 -3.5091 -1.0802 0.2014 16513TIP3 OH2 6112 0.218 4.170 0.678 -0.0680 -0.0535 0.0332 16513TIP3 H1 6113 0.253 4.198 0.593 2.0176 1.8453 1.3902 16513TIP3 H2 6114 0.230 4.075 0.679 0.9636 0.0308 -1.3465 16514TIP3 OH2 6115 5.986 6.867 9.284 -1.3114 -0.6891 0.3972 16514TIP3 H1 6116 6.006 6.810 9.210 -1.2463 1.2297 -1.1619 16514TIP3 H2 6117 5.976 6.808 9.358 1.3438 -2.4994 -0.5554 16515TIP3 OH2 6118 3.254 5.161 10.393 -0.0884 0.3347 0.7355 16515TIP3 H1 6119 3.265 5.223 10.321 0.0289 -1.4806 -0.8811 16515TIP3 H2 6120 3.190 5.097 10.361 -1.7338 0.6509 3.1028 16516TIP3 OH2 6121 3.281 5.049 3.951 -0.1673 0.1913 -0.0861 16516TIP3 H1 6122 3.275 4.976 4.013 1.7256 -1.0133 -1.2154 16516TIP3 H2 6123 3.268 5.128 4.005 1.3257 -0.8139 1.8483 16517TIP3 OH2 6124 10.573 1.340 11.121 0.4380 0.3863 -0.0428 16517TIP3 H1 6125 10.516 1.368 11.193 1.0343 0.0471 0.5717 16517TIP3 H2 6126 10.638 1.410 11.113 -0.5050 1.1571 -1.2687 16518TIP3 OH2 6127 3.316 3.788 3.196 0.5786 -0.0203 0.3092 16518TIP3 H1 6128 3.370 3.846 3.250 -0.2629 0.2175 0.9084 16518TIP3 H2 6129 3.227 3.820 3.207 0.0483 -1.5947 0.8795 16519TIP3 OH2 6130 1.137 5.049 12.955 -0.0702 -0.1895 -0.3669 16519TIP3 H1 6131 1.052 5.089 12.939 0.1327 0.4687 0.1765 16519TIP3 H2 6132 1.137 5.028 13.048 1.2278 1.9348 0.1838 16520TIP3 OH2 6133 10.488 1.605 3.122 -0.6201 -0.1811 -0.0673 16520TIP3 H1 6134 10.444 1.690 3.114 0.6276 0.3978 -1.1883 16520TIP3 H2 6135 10.538 1.597 3.041 -0.2550 -1.7326 0.2866 16521TIP3 OH2 6136 7.310 9.758 9.262 -0.1104 0.3114 -0.1013 16521TIP3 H1 6137 7.295 9.673 9.222 -1.0426 0.0392 0.7826 16521TIP3 H2 6138 7.282 9.821 9.196 0.7842 -0.0365 -0.8425 16522TIP3 OH2 6139 6.819 3.832 8.667 -0.3333 -0.3176 -0.1799 16522TIP3 H1 6140 6.846 3.850 8.576 -0.6620 -0.4855 -0.3129 16522TIP3 H2 6141 6.735 3.787 8.658 0.3725 -1.7463 0.1504 16523TIP3 OH2 6142 0.037 3.127 12.426 -1.0815 0.3074 0.5231 16523TIP3 H1 6143 0.021 3.221 12.421 -1.9935 0.1768 0.7001 16523TIP3 H2 6144 -0.013 3.098 12.502 -1.5321 -0.4517 -0.0432 16524TIP3 OH2 6145 10.817 8.231 0.899 0.6210 0.7431 0.2177 16524TIP3 H1 6146 10.817 8.254 0.806 1.9962 0.3034 0.0826 16524TIP3 H2 6147 10.843 8.138 0.900 -3.2493 -0.4893 0.8366 16525TIP3 OH2 6148 1.879 0.659 9.010 -0.3883 0.0388 -0.9745 16525TIP3 H1 6149 1.853 0.725 9.074 -0.9572 -0.2482 -0.9085 16525TIP3 H2 6150 1.974 0.670 9.002 -0.4750 0.8467 -0.9470 16526TIP3 OH2 6151 3.312 1.161 9.218 0.2859 0.1132 0.6825 16526TIP3 H1 6152 3.258 1.131 9.146 0.2191 -0.9733 1.1668 16526TIP3 H2 6153 3.288 1.253 9.230 0.0639 0.2095 -0.4473 16527TIP3 OH2 6154 0.824 6.162 12.286 -0.9273 -0.2261 0.8981 16527TIP3 H1 6155 0.747 6.106 12.281 0.5291 -2.2039 -1.5282 16527TIP3 H2 6156 0.849 6.177 12.195 1.4778 0.4718 1.6012 16528TIP3 OH2 6157 8.722 1.369 10.168 0.2853 -0.0374 -0.4827 16528TIP3 H1 6158 8.744 1.380 10.260 0.2246 -0.3218 -0.4363 16528TIP3 H2 6159 8.805 1.382 10.122 0.3429 -0.0437 -0.3809 16529TIP3 OH2 6160 9.227 4.052 0.386 -0.6544 -0.0092 -0.5768 16529TIP3 H1 6161 9.164 4.028 0.319 -2.1823 0.1241 0.7619 16529TIP3 H2 6162 9.175 4.094 0.455 1.0292 1.0573 0.1179 16530TIP3 OH2 6163 2.872 5.586 10.723 -0.1629 -0.2441 -0.1243 16530TIP3 H1 6164 2.830 5.654 10.671 0.2408 -0.3438 -0.5895 16530TIP3 H2 6165 2.825 5.506 10.699 -0.9691 -0.0696 0.7938 16531TIP3 OH2 6166 1.932 3.962 4.352 -0.4519 0.0777 -0.2974 16531TIP3 H1 6167 1.869 3.996 4.415 -0.1805 0.9780 -0.5047 16531TIP3 H2 6168 1.952 4.036 4.295 -0.9145 -0.7910 -1.6422 16532TIP3 OH2 6169 9.928 10.093 13.485 0.2302 0.6574 -0.2659 16532TIP3 H1 6170 9.965 10.115 13.571 -0.1091 -0.2171 0.1157 16532TIP3 H2 6171 9.909 10.178 13.445 0.0607 1.0720 0.6692 16533TIP3 OH2 6172 6.761 4.108 8.525 0.4494 -0.1687 -0.0244 16533TIP3 H1 6173 6.705 4.076 8.596 -1.2050 0.9016 -0.7965 16533TIP3 H2 6174 6.705 4.109 8.448 1.9846 -0.5423 -1.2122 16534TIP3 OH2 6175 1.878 10.957 10.166 0.4757 -0.1078 -0.1338 16534TIP3 H1 6176 1.816 10.919 10.229 -0.8895 1.7156 -0.2604 16534TIP3 H2 6177 1.944 11.000 10.221 -1.7901 3.2167 0.2932 16535TIP3 OH2 6178 3.797 2.762 13.551 0.6777 0.3377 0.0421 16535TIP3 H1 6179 3.717 2.811 13.570 -1.1931 -1.1624 -3.0555 16535TIP3 H2 6180 3.770 2.670 13.556 2.5765 -0.2674 0.1015 16536TIP3 OH2 6181 0.095 6.582 13.050 -0.1367 0.2009 -0.0335 16536TIP3 H1 6182 0.129 6.651 12.993 -0.1275 0.3408 0.1407 16536TIP3 H2 6183 0.003 6.574 13.024 0.7415 -2.5441 -2.9035 16537TIP3 OH2 6184 8.538 1.050 12.912 -0.2552 0.1429 0.0249 16537TIP3 H1 6185 8.467 0.987 12.929 -1.5175 1.4737 -0.1272 16537TIP3 H2 6186 8.593 1.045 12.990 -1.9718 0.9542 1.3400 16538TIP3 OH2 6187 0.568 1.646 1.190 0.5371 0.0538 0.2809 16538TIP3 H1 6188 0.488 1.640 1.138 0.2373 -1.4885 0.8574 16538TIP3 H2 6189 0.639 1.634 1.127 0.2244 -0.6309 0.0498 16539TIP3 OH2 6190 8.252 6.016 10.815 0.4768 0.0365 0.5382 16539TIP3 H1 6191 8.260 5.960 10.738 1.5337 -1.0055 1.3577 16539TIP3 H2 6192 8.310 5.976 10.880 -0.5967 0.6964 1.9774 16540TIP3 OH2 6193 3.768 4.248 12.288 0.4987 -0.0470 0.0736 16540TIP3 H1 6194 3.834 4.228 12.354 1.1322 0.8605 -0.2582 16540TIP3 H2 6195 3.819 4.279 12.212 -0.1466 -1.7815 -1.1242 16541TIP3 OH2 6196 11.566 10.073 13.433 -0.2219 0.4128 -0.0619 16541TIP3 H1 6197 11.477 10.052 13.403 -0.0805 0.3103 -0.4194 16541TIP3 H2 6198 11.556 10.156 13.480 -0.6792 -0.1427 0.8313 16542TIP3 OH2 6199 8.395 4.216 11.666 0.2340 0.4259 0.2499 16542TIP3 H1 6200 8.411 4.150 11.598 0.8956 2.6281 -1.9124 16542TIP3 H2 6201 8.456 4.193 11.736 0.5724 -1.1509 -0.5106 16543TIP3 OH2 6202 11.375 0.215 13.056 -0.2891 0.0478 -0.2330 16543TIP3 H1 6203 11.314 0.211 13.130 0.0737 0.6868 0.1218 16543TIP3 H2 6204 11.327 0.261 12.988 -0.1419 0.7505 0.1240 16544TIP3 OH2 6205 0.372 8.329 8.479 -0.5329 -0.2716 -0.1488 16544TIP3 H1 6206 0.289 8.366 8.449 0.2322 1.0020 -0.7896 16544TIP3 H2 6207 0.397 8.268 8.410 -0.4286 0.1468 -0.4897 16545TIP3 OH2 6208 1.204 0.921 12.858 0.4055 -0.2830 0.3046 16545TIP3 H1 6209 1.112 0.909 12.881 0.8048 -3.4322 0.8321 16545TIP3 H2 6210 1.249 0.928 12.943 0.8052 -0.7338 0.1379 16546TIP3 OH2 6211 7.317 9.390 10.072 0.3843 0.5553 0.0747 16546TIP3 H1 6212 7.362 9.324 10.123 -0.9570 -0.7674 -0.3735 16546TIP3 H2 6213 7.365 9.471 10.088 1.4562 -0.3249 1.4389 16547TIP3 OH2 6214 7.247 5.954 1.485 -0.5606 -0.1850 -0.1901 16547TIP3 H1 6215 7.176 6.006 1.522 -0.5744 -0.3963 0.0795 16547TIP3 H2 6216 7.221 5.863 1.500 -0.5247 -0.2726 -0.6380 16548TIP3 OH2 6217 8.943 3.811 8.757 0.2625 0.2413 -0.2598 16548TIP3 H1 6218 9.030 3.781 8.784 -0.5955 -1.0649 1.2138 16548TIP3 H2 6219 8.908 3.739 8.704 0.0718 0.7512 -0.8346 16549TIP3 OH2 6220 11.032 3.592 1.139 -0.0504 -0.1949 -0.1749 16549TIP3 H1 6221 11.018 3.581 1.045 -1.0648 -0.2000 -0.0387 16549TIP3 H2 6222 10.959 3.648 1.167 0.3312 -0.0707 0.5813 16550TIP3 OH2 6223 9.797 8.629 11.751 -0.0497 -0.2147 0.4948 16550TIP3 H1 6224 9.732 8.568 11.786 1.1151 -0.7970 1.7633 16550TIP3 H2 6225 9.867 8.572 11.718 -0.4698 0.3651 -1.5780 16551TIP3 OH2 6226 8.507 1.213 9.524 0.1079 0.2718 -0.2337 16551TIP3 H1 6227 8.500 1.308 9.516 0.8763 0.4086 0.5056 16551TIP3 H2 6228 8.547 1.199 9.610 -0.0664 -0.7223 -0.3001 16552TIP3 OH2 6229 6.728 4.018 10.446 -0.5676 -0.1228 -0.0745 16552TIP3 H1 6230 6.707 4.055 10.532 -0.2815 1.0602 -0.5018 16552TIP3 H2 6231 6.704 3.925 10.454 -1.2465 0.1253 1.0358 16553TIP3 OH2 6232 10.715 7.811 13.035 0.2090 -0.0710 0.6879 16553TIP3 H1 6233 10.663 7.801 12.955 -0.7971 -0.8186 1.4036 16553TIP3 H2 6234 10.665 7.764 13.102 1.3145 0.0514 1.6358 16554TIP3 OH2 6235 3.698 6.858 0.135 -0.2441 -0.0561 -0.2955 16554TIP3 H1 6236 3.693 6.934 0.076 -1.5266 -1.1249 -1.6441 16554TIP3 H2 6237 3.633 6.876 0.202 -0.3379 0.1736 -0.4435 16555TIP3 OH2 6238 2.227 2.865 11.521 0.0040 -1.1073 -0.0740 16555TIP3 H1 6239 2.205 2.785 11.569 0.2002 -1.3573 -0.3942 16555TIP3 H2 6240 2.227 2.838 11.429 4.2789 -1.8319 -0.0678 16556TIP3 OH2 6241 8.809 4.905 13.113 0.2422 -0.3346 0.2917 16556TIP3 H1 6242 8.719 4.891 13.083 1.1429 -1.5530 -2.0370 16556TIP3 H2 6243 8.816 4.851 13.192 -1.0212 -0.2543 0.4867 16557TIP3 OH2 6244 8.489 1.477 9.454 0.4398 0.1165 0.3654 16557TIP3 H1 6245 8.411 1.532 9.463 -0.1857 -0.5370 -0.9076 16557TIP3 H2 6246 8.546 1.526 9.395 0.5589 0.1064 0.4715 16558TIP3 OH2 6247 9.641 10.848 2.248 0.8687 -0.4652 0.3696 16558TIP3 H1 6248 9.654 10.759 2.216 -0.3012 -0.4347 -0.2653 16558TIP3 H2 6249 9.721 10.895 2.225 1.7215 -1.4701 1.1911 16559TIP3 OH2 6250 10.188 8.182 12.102 0.3518 0.2149 0.2331 16559TIP3 H1 6251 10.146 8.229 12.174 0.0461 2.0645 -1.0897 16559TIP3 H2 6252 10.119 8.168 12.038 1.3475 1.9618 -1.3146 16560TIP3 OH2 6253 1.434 11.461 2.188 0.1453 1.0531 -0.2746 16560TIP3 H1 6254 1.438 11.549 2.224 1.9354 0.3905 1.3340 16560TIP3 H2 6255 1.342 11.437 2.192 -0.2984 2.6495 -0.2960 16561TIP3 OH2 6256 4.284 4.078 10.560 -0.2340 0.1167 0.3617 16561TIP3 H1 6257 4.265 4.018 10.487 -1.2674 -0.8426 1.3733 16561TIP3 H2 6258 4.199 4.092 10.602 0.1198 1.7629 0.5697 16562TIP3 OH2 6259 10.963 2.789 11.938 -0.1341 -0.4289 0.0753 16562TIP3 H1 6260 11.017 2.857 11.900 1.0906 -0.3088 1.9037 16562TIP3 H2 6261 10.928 2.828 12.019 -1.4776 -1.1328 -0.1280 16563TIP3 OH2 6262 8.028 6.796 13.560 0.6320 -0.2720 0.3877 16563TIP3 H1 6263 8.039 6.780 13.654 -2.1449 0.5888 0.9530 16563TIP3 H2 6264 8.091 6.865 13.540 0.1733 0.6893 2.0327 16564TIP3 OH2 6265 6.128 8.721 2.451 0.3695 0.6047 -0.5418 16564TIP3 H1 6266 6.131 8.811 2.420 1.5752 -0.0669 -2.5486 16564TIP3 H2 6267 6.216 8.687 2.435 -0.0983 -0.9659 0.0421 16565TIP3 OH2 6268 8.711 5.186 12.990 0.3838 0.1503 0.3944 16565TIP3 H1 6269 8.666 5.119 13.041 1.5795 -0.9421 0.0653 16565TIP3 H2 6270 8.726 5.146 12.904 -0.6312 1.5680 -0.5019 16566TIP3 OH2 6271 4.093 1.145 9.504 -0.0208 -0.1996 0.3669 16566TIP3 H1 6272 4.085 1.237 9.526 0.7907 0.0682 -0.3733 16566TIP3 H2 6273 4.006 1.109 9.517 -0.6181 0.9167 -0.3824 16567TIP3 OH2 6274 5.491 2.730 9.693 -0.4643 0.4745 0.0069 16567TIP3 H1 6275 5.489 2.663 9.760 -1.4879 -0.6173 -1.0612 16567TIP3 H2 6276 5.415 2.786 9.712 0.4332 1.4268 0.9436 16568TIP3 OH2 6277 3.641 1.075 13.458 0.6092 -0.8148 -0.1596 16568TIP3 H1 6278 3.708 1.017 13.492 1.6403 0.9906 1.0537 16568TIP3 H2 6279 3.629 1.141 13.526 -1.8212 -0.5911 -0.6980 16569TIP3 OH2 6280 8.340 4.803 9.215 0.3754 0.4593 0.0891 16569TIP3 H1 6281 8.255 4.823 9.176 0.1497 -1.8347 -0.7892 16569TIP3 H2 6282 8.382 4.745 9.152 0.2646 -2.9269 2.7740 16570TIP3 OH2 6283 3.029 10.723 8.825 0.3531 0.1297 0.6596 16570TIP3 H1 6284 3.037 10.812 8.859 0.5289 -0.2684 1.6942 16570TIP3 H2 6285 3.116 10.701 8.794 0.1796 0.5143 -0.1456 16571TIP3 OH2 6286 2.337 7.290 11.475 0.4432 0.3958 -0.9110 16571TIP3 H1 6287 2.287 7.370 11.466 -3.0018 -1.4703 -0.1322 16571TIP3 H2 6288 2.314 7.239 11.397 -0.9882 -1.5155 0.6713 16572TIP3 OH2 6289 0.379 8.572 9.383 -0.4322 0.0492 0.2652 16572TIP3 H1 6290 0.367 8.632 9.309 -0.2592 1.1431 1.1002 16572TIP3 H2 6291 0.468 8.539 9.373 -0.3753 0.2637 0.0446 16573TIP3 OH2 6292 9.032 8.519 8.215 0.4380 -0.0881 -0.3397 16573TIP3 H1 6293 9.016 8.569 8.296 0.0650 1.6018 -1.3972 16573TIP3 H2 6294 8.945 8.489 8.189 0.5309 -0.4605 -0.2255 16574TIP3 OH2 6295 3.906 10.962 9.275 0.1738 -0.0069 -0.1564 16574TIP3 H1 6296 3.929 11.023 9.205 -0.0399 -1.0221 -1.1383 16574TIP3 H2 6297 3.817 10.933 9.253 0.0792 -0.2895 0.5734 16575TIP3 OH2 6298 10.295 3.938 11.217 -0.5350 0.6832 -0.2143 16575TIP3 H1 6299 10.290 4.034 11.223 0.0488 0.6192 3.1157 16575TIP3 H2 6300 10.224 3.907 11.274 0.9311 -0.7979 0.8886 16576TIP3 OH2 6301 10.178 11.353 2.645 -0.1137 0.3373 0.3337 16576TIP3 H1 6302 10.175 11.275 2.700 -0.9116 0.8529 1.0492 16576TIP3 H2 6303 10.091 11.358 2.606 0.1991 0.4125 -0.3704 16577TIP3 OH2 6304 10.136 1.978 13.035 -0.2072 -0.1443 -0.5883 16577TIP3 H1 6305 10.205 1.998 12.971 0.0221 0.8697 -0.0500 16577TIP3 H2 6306 10.104 2.064 13.064 -0.8603 -0.5918 0.0615 16578TIP3 OH2 6307 2.391 3.078 9.515 -0.0274 -0.1619 0.3488 16578TIP3 H1 6308 2.312 3.123 9.487 0.6655 1.2055 0.4827 16578TIP3 H2 6309 2.437 3.141 9.571 1.3057 -0.7921 0.0264 16579TIP3 OH2 6310 4.515 3.827 11.603 0.0191 0.4409 -0.0946 16579TIP3 H1 6311 4.603 3.796 11.579 0.1891 0.9478 -0.1500 16579TIP3 H2 6312 4.484 3.872 11.524 -0.5949 -0.3815 -0.3236 16580TIP3 OH2 6313 2.490 1.556 12.110 -0.1380 -0.0137 -0.8589 16580TIP3 H1 6314 2.524 1.524 12.027 -2.7689 -1.7907 -1.3864 16580TIP3 H2 6315 2.467 1.648 12.093 0.3396 -0.0536 -1.7609 16581TIP3 OH2 6316 4.421 1.129 10.156 0.0406 0.3343 -0.0734 16581TIP3 H1 6317 4.365 1.070 10.106 0.7569 0.7280 -1.4146 16581TIP3 H2 6318 4.417 1.097 10.246 -1.8902 0.0410 -0.2234 16582TIP3 OH2 6319 4.337 10.311 0.587 -0.5443 0.8470 0.2326 16582TIP3 H1 6320 4.369 10.333 0.499 -0.2099 3.8487 0.9955 16582TIP3 H2 6321 4.242 10.326 0.582 -1.0226 -1.8580 -0.3182 16583TIP3 OH2 6322 5.081 4.563 9.357 -0.3353 0.2676 -0.2073 16583TIP3 H1 6323 5.095 4.576 9.263 -0.4252 1.8290 -0.0301 16583TIP3 H2 6324 5.163 4.525 9.388 -0.1499 0.1376 -0.8376 16584TIP3 OH2 6325 5.027 7.173 10.314 -0.3857 0.2967 -0.2904 16584TIP3 H1 6326 4.982 7.118 10.251 0.6692 -2.0587 0.9061 16584TIP3 H2 6327 5.046 7.116 10.388 1.1681 2.1540 0.8589 16585TIP3 OH2 6328 1.975 6.627 13.254 0.5988 -0.2497 0.0278 16585TIP3 H1 6329 1.881 6.621 13.241 0.2798 0.5298 1.7349 16585TIP3 H2 6330 2.006 6.689 13.187 -0.0840 -0.4652 -0.4963 16586TIP3 OH2 6331 9.467 10.527 2.162 -0.2492 -0.0185 -0.4219 16586TIP3 H1 6332 9.463 10.431 2.158 -1.0736 -0.3429 3.4243 16586TIP3 H2 6333 9.559 10.546 2.178 -0.4900 -0.5571 2.0279 16587TIP3 OH2 6334 4.332 1.316 10.555 -0.1042 -0.0586 0.3723 16587TIP3 H1 6335 4.379 1.269 10.486 -0.4013 -1.9744 1.4107 16587TIP3 H2 6336 4.244 1.328 10.519 0.0906 0.0909 -0.0641 16588TIP3 OH2 6337 3.342 1.358 0.404 -0.8669 0.2085 -0.0581 16588TIP3 H1 6338 3.423 1.313 0.429 -1.3377 0.7031 2.6668 16588TIP3 H2 6339 3.272 1.302 0.437 -1.5518 1.2956 0.3936 16589TIP3 OH2 6340 7.172 3.563 11.982 -0.0277 0.5616 -0.2652 16589TIP3 H1 6341 7.144 3.496 12.044 1.1262 0.1204 -0.1986 16589TIP3 H2 6342 7.159 3.523 11.896 1.5703 -0.1680 -0.2092 16590TIP3 OH2 6343 0.125 10.217 4.824 -0.1033 -0.1074 -0.2466 16590TIP3 H1 6344 0.069 10.280 4.779 3.5488 1.6729 -2.8330 16590TIP3 H2 6345 0.209 10.262 4.834 1.8568 -3.5246 0.5699 16591TIP3 OH2 6346 5.905 2.403 11.652 -0.1454 -0.3387 0.4678 16591TIP3 H1 6347 5.865 2.338 11.595 -1.3216 0.2584 0.5928 16591TIP3 H2 6348 5.988 2.425 11.608 -1.3371 0.6297 -1.4126 16592TIP3 OH2 6349 2.025 5.880 10.110 -0.6805 -0.0698 -0.2599 16592TIP3 H1 6350 2.075 5.911 10.035 0.2790 -0.7226 0.0946 16592TIP3 H2 6351 2.035 5.785 10.109 -0.6951 -0.0928 0.6670 16593TIP3 OH2 6352 7.014 10.394 9.650 -0.4538 -0.4591 0.1209 16593TIP3 H1 6353 7.081 10.423 9.712 -1.5412 -0.0588 1.1579 16593TIP3 H2 6354 7.060 10.336 9.590 1.4236 1.9064 -0.8861 16594TIP3 OH2 6355 5.070 2.494 1.064 0.3824 -0.9625 0.0416 16594TIP3 H1 6356 4.989 2.487 1.115 -0.0833 -0.0777 -0.5555 16594TIP3 H2 6357 5.135 2.446 1.116 -0.9459 -3.4036 -0.3892 16595TIP3 OH2 6358 2.950 10.923 12.521 0.0782 0.3238 -0.2252 16595TIP3 H1 6359 2.947 11.016 12.541 0.2903 0.5814 -1.3296 16595TIP3 H2 6360 2.969 10.919 12.427 -1.9398 -0.8046 -0.6403 16596TIP3 OH2 6361 0.825 7.139 13.487 0.3822 0.6728 -0.2119 16596TIP3 H1 6362 0.806 7.218 13.537 1.8700 0.9178 0.0335 16596TIP3 H2 6363 0.917 7.148 13.462 0.3015 -0.5204 -1.0375 16597TIP3 OH2 6364 9.104 0.758 12.093 0.0113 0.4133 0.2406 16597TIP3 H1 6365 9.108 0.847 12.059 0.0382 0.6899 0.9619 16597TIP3 H2 6366 9.013 0.747 12.122 -0.5448 -0.4806 -1.6453 16598TIP3 OH2 6367 3.445 8.333 12.325 0.4511 -0.1667 0.5278 16598TIP3 H1 6368 3.429 8.240 12.312 0.4591 -0.3526 1.7706 16598TIP3 H2 6369 3.485 8.339 12.412 3.0883 0.7040 -0.6554 16599TIP3 OH2 6370 6.298 10.224 2.121 -0.3060 -0.1635 -0.3472 16599TIP3 H1 6371 6.256 10.138 2.119 0.5835 -0.5993 -1.8835 16599TIP3 H2 6372 6.371 10.217 2.059 0.7732 1.2091 0.6753 16600TIP3 OH2 6373 11.202 3.912 9.841 -0.3452 -0.7772 -0.2136 16600TIP3 H1 6374 11.253 3.852 9.896 0.5471 -0.9367 -1.1747 16600TIP3 H2 6375 11.118 3.868 9.829 -0.0876 -1.3320 -0.0265 16601TIP3 OH2 6376 4.537 0.051 8.765 -0.0649 0.1956 0.0711 16601TIP3 H1 6377 4.577 0.004 8.692 -0.8786 0.3513 -0.4873 16601TIP3 H2 6378 4.594 0.126 8.780 0.2843 -0.0144 -0.1966 16602TIP3 OH2 6379 5.386 5.456 4.110 -0.5991 -0.2703 0.1428 16602TIP3 H1 6380 5.394 5.381 4.050 0.7059 -1.2240 1.4602 16602TIP3 H2 6381 5.455 5.444 4.174 -0.3515 2.0986 0.4222 16603TIP3 OH2 6382 0.098 7.620 2.904 -0.6500 0.2379 0.2391 16603TIP3 H1 6383 0.092 7.694 2.845 2.4498 0.4482 0.0537 16603TIP3 H2 6384 0.081 7.544 2.849 1.8654 0.4549 -0.9321 16604TIP3 OH2 6385 2.991 2.280 10.941 -0.0930 0.0743 0.8156 16604TIP3 H1 6386 3.082 2.308 10.953 0.1778 0.0012 -0.8551 16604TIP3 H2 6387 2.964 2.322 10.859 -1.8923 0.8827 1.7796 16605TIP3 OH2 6388 10.593 0.052 11.330 0.3389 0.1719 -0.3708 16605TIP3 H1 6389 10.686 0.031 11.319 0.0010 -2.0685 0.5852 16605TIP3 H2 6390 10.592 0.141 11.365 2.0426 0.7658 -1.6989 16606TIP3 OH2 6391 8.924 3.524 2.453 1.0678 0.1888 -0.1967 16606TIP3 H1 6392 8.876 3.530 2.535 1.3953 1.1344 -0.0643 16606TIP3 H2 6393 9.013 3.550 2.475 1.2404 0.1134 -0.7828 16607TIP3 OH2 6394 1.678 3.685 11.651 0.0044 0.3021 -0.1478 16607TIP3 H1 6395 1.727 3.725 11.578 1.5809 1.1924 1.3184 16607TIP3 H2 6396 1.745 3.664 11.715 -1.4318 0.4315 1.4522 16608TIP3 OH2 6397 0.762 1.058 12.442 1.0723 0.7397 0.3923 16608TIP3 H1 6398 0.689 1.077 12.383 -0.7571 -4.4002 0.4998 16608TIP3 H2 6399 0.836 1.039 12.384 0.2376 -0.9635 -0.1733 16609TIP3 OH2 6400 0.568 0.855 0.518 0.0549 0.7560 0.5198 16609TIP3 H1 6401 0.564 0.841 0.613 -0.1437 0.0200 0.4079 16609TIP3 H2 6402 0.481 0.887 0.495 -0.3604 -0.4278 0.3837 16610TIP3 OH2 6403 4.346 10.219 10.763 0.0448 0.2035 0.1984 16610TIP3 H1 6404 4.428 10.267 10.773 -0.8734 1.5280 2.0468 16610TIP3 H2 6405 4.367 10.130 10.789 1.3813 -0.0733 -1.6124 16611TIP3 OH2 6406 1.465 10.900 2.516 0.0259 0.0341 -0.1843 16611TIP3 H1 6407 1.521 10.918 2.592 2.4831 -2.2228 -1.3133 16611TIP3 H2 6408 1.419 10.819 2.538 -0.6139 0.3202 -0.4365 16612TIP3 OH2 6409 1.175 8.336 13.418 0.0159 0.2079 0.3366 16612TIP3 H1 6410 1.257 8.289 13.437 -0.8298 -1.5969 -0.2943 16612TIP3 H2 6411 1.143 8.297 13.337 -1.9437 0.2450 1.0384 16613TIP3 OH2 6412 11.334 3.394 0.814 -0.5347 -0.1411 -0.6593 16613TIP3 H1 6413 11.294 3.374 0.899 -0.0576 1.1754 -0.0993 16613TIP3 H2 6414 11.264 3.378 0.751 -1.2670 0.0069 0.0920 16614TIP3 OH2 6415 2.130 0.668 13.241 -0.1205 0.4119 0.0164 16614TIP3 H1 6416 2.166 0.732 13.179 -1.1327 2.6007 1.5444 16614TIP3 H2 6417 2.072 0.719 13.297 -1.9302 -2.1093 0.6154 16615TIP3 OH2 6418 8.613 9.138 11.458 -0.0057 0.0772 0.1354 16615TIP3 H1 6419 8.607 9.070 11.391 -0.5643 0.7246 -0.4884 16615TIP3 H2 6420 8.530 9.185 11.452 -1.1519 -1.3186 2.8983 16616TIP3 OH2 6421 7.325 9.131 10.635 -0.0377 0.3235 -0.2996 16616TIP3 H1 6422 7.321 9.198 10.567 -2.4965 -0.2436 -0.8227 16616TIP3 H2 6423 7.256 9.068 10.611 0.5172 -1.0706 1.5108 16617TIP3 OH2 6424 2.909 2.668 9.800 0.7270 0.5146 0.0954 16617TIP3 H1 6425 2.928 2.575 9.793 -0.8268 0.3220 -3.0356 16617TIP3 H2 6426 2.829 2.673 9.852 -0.7180 -0.2206 -1.9378 16618TIP3 OH2 6427 0.767 2.333 9.480 0.1158 0.0379 -0.2341 16618TIP3 H1 6428 0.679 2.300 9.460 0.6318 -1.2197 -0.5288 16618TIP3 H2 6429 0.811 2.260 9.524 1.5544 0.0224 -1.5889 16619TIP3 OH2 6430 4.560 2.423 10.999 -0.2438 0.4277 0.2343 16619TIP3 H1 6431 4.503 2.498 11.012 -1.7307 -0.3490 -1.4475 16619TIP3 H2 6432 4.515 2.369 10.935 2.0273 -0.6289 -0.5808 16620TIP3 OH2 6433 8.477 8.148 11.312 0.3735 0.0804 0.5985 16620TIP3 H1 6434 8.499 8.214 11.378 1.6920 0.2737 -0.0153 16620TIP3 H2 6435 8.441 8.197 11.239 1.1053 0.1008 0.2475 16621TIP3 OH2 6436 3.753 1.254 10.516 -0.3860 0.0163 -0.6735 16621TIP3 H1 6437 3.776 1.266 10.608 0.7436 -0.7716 -0.8281 16621TIP3 H2 6438 3.704 1.173 10.513 -1.4075 0.6162 -0.6324 16622TIP3 OH2 6439 4.786 0.580 9.258 0.6640 -0.2966 0.0352 16622TIP3 H1 6440 4.769 0.636 9.182 -0.9033 1.4147 1.5223 16622TIP3 H2 6441 4.730 0.503 9.244 -0.4089 0.4772 -0.0981 16623TIP3 OH2 6442 4.348 11.012 3.864 0.7860 0.0179 0.6418 16623TIP3 H1 6443 4.329 10.959 3.786 0.3084 1.1957 -0.0566 16623TIP3 H2 6444 4.442 11.026 3.860 0.4290 2.6756 -1.5031 16624TIP3 OH2 6445 7.416 2.621 2.930 0.2513 0.6630 -0.5523 16624TIP3 H1 6446 7.462 2.706 2.929 -0.2908 0.9717 -2.4952 16624TIP3 H2 6447 7.483 2.558 2.903 0.6207 0.4567 0.7712 16625TIP3 OH2 6448 6.430 7.899 1.190 -0.2077 -0.2611 0.4144 16625TIP3 H1 6449 6.488 7.878 1.117 0.6351 1.6787 0.4485 16625TIP3 H2 6450 6.487 7.946 1.252 -1.2566 -0.5427 1.6236 16626TIP3 OH2 6451 10.632 1.613 -0.032 -0.1523 0.4505 0.2041 16626TIP3 H1 6452 10.699 1.587 0.031 0.1433 0.2589 -0.1848 16626TIP3 H2 6453 10.579 1.679 0.014 -0.0493 0.1840 0.7091 16627TIP3 OH2 6454 5.211 11.585 12.195 0.2452 0.0262 0.3507 16627TIP3 H1 6455 5.243 11.539 12.118 2.0457 1.6666 0.0645 16627TIP3 H2 6456 5.187 11.515 12.256 1.2608 -1.2938 -0.7158 16628TIP3 OH2 6457 11.110 6.677 0.983 0.0235 -0.4952 -0.9624 16628TIP3 H1 6458 11.017 6.671 0.960 -0.4136 -2.0413 0.8754 16628TIP3 H2 6459 11.122 6.767 1.012 -1.5138 -0.7959 0.8424 16629TIP3 OH2 6460 6.078 1.297 0.561 0.9048 -1.1287 -0.3541 16629TIP3 H1 6461 6.045 1.263 0.644 -0.8498 -0.2456 -0.6518 16629TIP3 H2 6462 6.076 1.392 0.571 -0.7903 -0.9416 -1.8733 16630TIP3 OH2 6463 4.993 8.362 10.644 -0.0718 0.6926 0.0905 16630TIP3 H1 6464 5.088 8.361 10.635 -0.1971 -0.6262 -2.0393 16630TIP3 H2 6465 4.973 8.282 10.692 -0.1764 -0.7540 -2.1747 16631TIP3 OH2 6466 5.761 3.811 0.170 -0.2431 -0.6368 -0.1086 16631TIP3 H1 6467 5.709 3.845 0.097 -1.1008 -0.0832 0.7435 16631TIP3 H2 6468 5.845 3.857 0.162 0.4054 -2.0218 -1.8776 16632TIP3 OH2 6469 2.358 3.627 11.058 -0.2848 -0.2730 0.0664 16632TIP3 H1 6470 2.428 3.664 11.111 0.7935 -0.0603 -1.4247 16632TIP3 H2 6471 2.343 3.540 11.095 -0.3982 0.3113 1.4300 16633TIP3 OH2 6472 11.542 2.364 0.052 -0.0657 0.2233 0.5362 16633TIP3 H1 6473 11.500 2.308 -0.013 0.3480 0.1837 0.3037 16633TIP3 H2 6474 11.554 2.308 0.128 1.4324 -0.3593 -0.0945 16634TIP3 OH2 6475 0.190 3.191 10.582 -0.0038 0.2306 0.1926 16634TIP3 H1 6476 0.281 3.216 10.565 -0.5717 2.0085 -0.4792 16634TIP3 H2 6477 0.176 3.214 10.674 -0.2350 1.6231 -0.1592 16635TIP3 OH2 6478 3.943 4.874 11.277 -0.6134 0.2420 -0.8824 16635TIP3 H1 6479 3.872 4.814 11.300 -0.5783 -0.5716 -2.7107 16635TIP3 H2 6480 4.000 4.822 11.220 0.7599 1.2796 -0.5026 16636TIP3 OH2 6481 3.407 8.259 9.684 -0.0053 -0.3854 -0.3784 16636TIP3 H1 6482 3.434 8.186 9.628 1.5698 1.3076 -1.9980 16636TIP3 H2 6483 3.489 8.299 9.712 -0.8248 0.5579 0.7687 16637TIP3 OH2 6484 7.683 9.740 10.873 -0.1942 -0.2949 0.1143 16637TIP3 H1 6485 7.760 9.769 10.824 -0.1649 -1.3155 -0.4581 16637TIP3 H2 6486 7.630 9.819 10.884 0.8277 0.3791 0.3308 16638TIP3 OH2 6487 3.580 1.233 9.692 0.5805 0.5712 0.0898 16638TIP3 H1 6488 3.535 1.250 9.775 -0.1491 0.1781 -0.2147 16638TIP3 H2 6489 3.510 1.235 9.626 1.2138 1.3807 -0.5854 16639TIP3 OH2 6490 2.177 1.873 10.009 -0.1068 -0.6509 -0.4205 16639TIP3 H1 6491 2.084 1.860 10.028 -0.7068 -0.1243 -2.6397 16639TIP3 H2 6492 2.223 1.817 10.071 -1.8715 -0.6341 0.9836 16640TIP3 OH2 6493 3.457 7.622 0.418 -0.1879 0.0829 0.5393 16640TIP3 H1 6494 3.418 7.613 0.506 1.1460 0.0543 1.1435 16640TIP3 H2 6495 3.469 7.716 0.406 0.4456 0.0361 0.7656 16641TIP3 OH2 6496 6.534 6.915 12.520 0.0734 -0.3780 0.4217 16641TIP3 H1 6497 6.485 6.865 12.455 0.1263 0.5719 -0.3737 16641TIP3 H2 6498 6.590 6.973 12.468 0.8330 -0.2792 1.3168 16642TIP3 OH2 6499 7.825 10.772 10.068 0.0703 -0.3767 -0.4748 16642TIP3 H1 6500 7.877 10.764 10.147 1.0128 -0.5518 -1.0913 16642TIP3 H2 6501 7.888 10.793 9.999 -0.7842 0.2729 -1.0967 16643TIP3 OH2 6502 0.160 3.059 0.674 0.0070 0.6791 -0.0375 16643TIP3 H1 6503 0.179 2.965 0.672 -0.2470 0.5728 1.5544 16643TIP3 H2 6504 0.130 3.076 0.763 -1.0057 2.0826 -0.6115 16644TIP3 OH2 6505 10.123 2.479 8.974 -0.4761 0.7024 0.1790 16644TIP3 H1 6506 10.159 2.416 8.912 0.1923 -0.4166 1.6476 16644TIP3 H2 6507 10.103 2.556 8.921 0.4733 -0.0499 -1.3401 16645TIP3 OH2 6508 11.002 9.411 3.430 -0.7430 0.4611 -0.6806 16645TIP3 H1 6509 11.061 9.374 3.495 -1.5942 1.8492 0.9862 16645TIP3 H2 6510 10.969 9.336 3.380 -0.1200 -0.6567 0.5485 16646TIP3 OH2 6511 3.579 5.020 11.048 0.5614 -0.1205 0.5585 16646TIP3 H1 6512 3.561 4.950 11.110 1.2208 1.1611 2.2942 16646TIP3 H2 6513 3.673 5.036 11.055 0.8481 -0.5832 -1.5421 16647TIP3 OH2 6514 11.374 3.453 13.277 0.4631 -0.3664 -0.0618 16647TIP3 H1 6515 11.365 3.523 13.212 0.0994 -1.0397 -0.7603 16647TIP3 H2 6516 11.447 3.400 13.244 0.9045 -0.1804 0.5984 16648TIP3 OH2 6517 3.635 2.639 11.814 -0.1836 -0.2135 0.0323 16648TIP3 H1 6518 3.588 2.723 11.812 0.8989 0.4948 1.9245 16648TIP3 H2 6519 3.698 2.645 11.743 -0.2813 0.4736 -0.0018 16649TIP3 OH2 6520 3.693 5.470 3.108 0.0078 -0.1947 0.0600 16649TIP3 H1 6521 3.608 5.430 3.094 0.8371 -1.6717 -1.0953 16649TIP3 H2 6522 3.755 5.397 3.105 1.2947 0.8009 1.1782 16650TIP3 OH2 6523 2.348 5.682 10.172 -0.0997 0.5202 0.1085 16650TIP3 H1 6524 2.378 5.623 10.103 -0.5310 -0.5905 0.8405 16650TIP3 H2 6525 2.253 5.672 10.172 -0.2935 2.0680 -0.4836 16651TIP3 OH2 6526 2.593 4.208 9.868 -0.2439 -0.3744 -0.2858 16651TIP3 H1 6527 2.654 4.249 9.807 -0.3175 -1.7276 -1.3296 16651TIP3 H2 6528 2.540 4.150 9.813 0.2271 -2.2793 1.1614 16652TIP3 OH2 6529 2.745 3.815 11.399 -0.1322 0.5412 -0.3519 16652TIP3 H1 6530 2.822 3.780 11.353 0.5560 -0.1005 1.2056 16652TIP3 H2 6531 2.759 3.910 11.399 0.3597 0.4733 -0.6036 16653TIP3 OH2 6532 6.842 4.762 9.741 0.6087 -0.4790 -0.1148 16653TIP3 H1 6533 6.862 4.775 9.649 1.1211 1.3465 0.2115 16653TIP3 H2 6534 6.896 4.826 9.787 -0.0988 -0.9212 1.4068 16654TIP3 OH2 6535 3.074 10.672 12.197 -0.1825 -0.2744 0.0145 16654TIP3 H1 6536 2.989 10.688 12.156 0.5423 1.8273 -0.8029 16654TIP3 H2 6537 3.073 10.727 12.276 0.5220 -0.0035 -0.1639 16655TIP3 OH2 6538 7.328 10.624 12.503 0.1231 -0.1206 -0.2413 16655TIP3 H1 6539 7.387 10.683 12.456 0.2238 -0.1983 -0.2129 16655TIP3 H2 6540 7.386 10.562 12.548 0.0393 0.1196 0.2047 16656TIP3 OH2 6541 4.108 1.937 11.324 0.8405 0.1002 0.1208 16656TIP3 H1 6542 4.043 1.876 11.289 -1.0506 1.1356 1.6484 16656TIP3 H2 6543 4.174 1.881 11.366 0.9706 -0.9705 -1.4435 16657TIP3 OH2 6544 1.820 4.992 2.571 0.5496 0.0298 -0.1165 16657TIP3 H1 6545 1.761 4.949 2.633 -0.0974 0.2424 -0.5762 16657TIP3 H2 6546 1.835 4.926 2.503 -0.4179 0.4941 -0.8064 16658TIP3 OH2 6547 6.698 1.770 3.237 0.0084 0.1170 0.0290 16658TIP3 H1 6548 6.662 1.854 3.208 0.0168 0.1173 0.0194 16658TIP3 H2 6549 6.653 1.750 3.318 -0.9671 -0.5291 -0.6542 16659TIP3 OH2 6550 3.797 6.981 11.660 -0.7715 0.5348 0.3358 16659TIP3 H1 6551 3.861 7.018 11.721 2.6253 -2.0385 -1.3160 16659TIP3 H2 6552 3.801 7.037 11.583 1.5556 -0.9472 -0.7241 16660TIP3 OH2 6553 3.635 1.894 9.363 0.5644 -0.4251 0.2731 16660TIP3 H1 6554 3.689 1.958 9.315 0.6738 -0.8038 -0.1219 16660TIP3 H2 6555 3.699 1.835 9.403 0.4469 -1.2844 -0.7638 16661TIP3 OH2 6556 0.338 0.605 9.147 -0.6112 -0.2877 0.3854 16661TIP3 H1 6557 0.327 0.614 9.053 -3.0918 -2.4982 0.3567 16661TIP3 H2 6558 0.410 0.543 9.157 -0.3365 -0.0419 -0.0431 16662TIP3 OH2 6559 8.930 6.948 10.305 -0.0804 0.1742 0.6630 16662TIP3 H1 6560 8.931 6.929 10.399 -0.1823 -1.5603 0.3557 16662TIP3 H2 6561 8.838 6.967 10.286 -0.0062 0.8514 0.9595 16663TIP3 OH2 6562 2.979 10.052 10.176 0.1192 -0.0147 -0.0674 16663TIP3 H1 6563 2.963 10.146 10.189 -1.3504 -0.2979 0.3071 16663TIP3 H2 6564 2.961 10.012 10.261 -1.3872 -0.8780 -0.7432 16664TIP3 OH2 6565 8.048 0.622 9.016 0.0735 -0.2690 1.0213 16664TIP3 H1 6566 8.103 0.639 9.093 0.0750 0.9977 0.7589 16664TIP3 H2 6567 8.045 0.705 8.970 1.6389 -1.4382 -1.4110 16665TIP3 OH2 6568 11.519 5.437 10.133 0.7431 -0.4011 -0.5274 16665TIP3 H1 6569 11.613 5.425 10.147 0.6777 0.0096 0.3161 16665TIP3 H2 6570 11.479 5.414 10.216 0.4187 3.1813 0.4859 16666TIP3 OH2 6571 1.982 1.446 9.277 0.1444 0.3905 -0.5480 16666TIP3 H1 6572 1.888 1.430 9.274 0.1468 0.5018 -1.5105 16666TIP3 H2 6573 2.012 1.394 9.351 -0.5943 -0.0848 -0.5687 16667TIP3 OH2 6574 4.655 0.925 10.110 -0.0324 0.0716 -0.6259 16667TIP3 H1 6575 4.594 0.999 10.115 1.2881 1.1105 1.1409 16667TIP3 H2 6576 4.718 0.950 10.043 -0.2547 -0.0031 -0.8672 16668TIP3 OH2 6577 0.201 9.582 0.270 0.0199 0.5171 0.1741 16668TIP3 H1 6578 0.274 9.571 0.209 1.3722 2.5687 1.2968 16668TIP3 H2 6579 0.242 9.602 0.354 -1.8006 -1.5846 1.6904 16669TIP3 OH2 6580 4.054 6.880 1.658 0.4267 -0.2428 -0.2522 16669TIP3 H1 6581 4.052 6.867 1.753 -1.1539 -0.4880 -0.2967 16669TIP3 H2 6582 4.100 6.803 1.625 0.6413 -0.3545 0.2848 16670TIP3 OH2 6583 0.021 1.973 2.661 0.0470 0.7344 -0.0106 16670TIP3 H1 6584 0.095 2.002 2.608 0.7110 0.2815 0.6564 16670TIP3 H2 6585 -0.019 2.055 2.692 -1.2140 1.0714 -2.3156 16671TIP3 OH2 6586 2.524 8.067 1.450 0.0056 -0.1181 0.8203 16671TIP3 H1 6587 2.497 8.110 1.368 -0.1967 -0.6077 0.6255 16671TIP3 H2 6588 2.616 8.047 1.437 -0.1766 -0.7573 0.4562 16672TIP3 OH2 6589 2.059 7.047 10.553 0.5290 -0.3032 -0.5630 16672TIP3 H1 6590 1.967 7.070 10.568 1.0460 2.1184 -0.7749 16672TIP3 H2 6591 2.108 7.106 10.610 2.0081 -0.4315 -1.6545 16673TIP3 OH2 6592 5.876 6.724 3.961 -0.9118 0.2873 -0.2257 16673TIP3 H1 6593 5.854 6.743 4.052 1.1375 4.6162 -0.3675 16673TIP3 H2 6594 5.793 6.730 3.914 -1.5117 1.7901 0.9379 16674TIP3 OH2 6595 7.555 10.396 13.123 -0.0122 -0.7546 -0.2830 16674TIP3 H1 6596 7.537 10.323 13.064 0.0825 0.2996 -1.6869 16674TIP3 H2 6597 7.650 10.404 13.123 0.0025 -0.8959 0.2124 16675TIP3 OH2 6598 9.020 9.659 3.763 -0.2075 -0.1133 0.3363 16675TIP3 H1 6599 9.001 9.683 3.672 1.7157 -0.7601 -0.2896 16675TIP3 H2 6600 9.079 9.728 3.794 -0.9010 0.1361 1.1281 16676TIP3 OH2 6601 10.139 3.577 12.178 1.0453 0.3179 -0.1749 16676TIP3 H1 6602 10.048 3.599 12.197 0.4819 -2.0634 0.0840 16676TIP3 H2 6603 10.186 3.659 12.194 -1.0349 1.6334 -0.4280 16677TIP3 OH2 6604 8.325 6.930 9.800 -0.1252 0.4057 0.2626 16677TIP3 H1 6605 8.365 6.855 9.843 0.1989 -0.1213 -0.9062 16677TIP3 H2 6606 8.349 6.919 9.708 0.2643 2.1527 0.1250 16678TIP3 OH2 6607 1.806 6.594 11.870 -0.6293 0.1477 0.2954 16678TIP3 H1 6608 1.798 6.586 11.775 0.6070 -0.6411 0.2448 16678TIP3 H2 6609 1.798 6.688 11.887 1.5325 0.5954 -0.8478 16679TIP3 OH2 6610 4.225 8.245 12.168 0.1730 0.1165 0.2186 16679TIP3 H1 6611 4.266 8.204 12.092 -0.1716 0.0060 0.0941 16679TIP3 H2 6612 4.269 8.204 12.243 -0.2795 -0.5985 0.0980 16680TIP3 OH2 6613 8.913 9.259 4.505 0.4262 0.4688 -0.3177 16680TIP3 H1 6614 8.928 9.187 4.566 1.1586 0.6721 -0.2442 16680TIP3 H2 6615 8.909 9.337 4.560 1.8768 0.7547 -0.5648 16681TIP3 OH2 6616 0.032 3.616 9.289 -0.3395 0.3923 0.7277 16681TIP3 H1 6617 0.011 3.692 9.234 0.3310 -0.2211 -0.3979 16681TIP3 H2 6618 0.108 3.576 9.247 0.3722 0.0638 2.2699 16682TIP3 OH2 6619 5.872 8.705 9.264 0.1117 0.2656 -0.0976 16682TIP3 H1 6620 5.778 8.726 9.258 0.4330 1.5229 -1.5432 16682TIP3 H2 6621 5.875 8.616 9.299 -1.7603 -0.9518 -2.6968 16683TIP3 OH2 6622 6.670 11.367 13.122 0.5254 0.6132 -0.0293 16683TIP3 H1 6623 6.735 11.359 13.191 1.6367 2.5199 -0.7828 16683TIP3 H2 6624 6.617 11.442 13.146 0.7636 1.1450 -1.1009 16684TIP3 OH2 6625 10.863 8.452 10.017 0.4544 0.2421 -0.3505 16684TIP3 H1 6626 10.849 8.494 10.102 1.1921 1.3677 -0.7663 16684TIP3 H2 6627 10.785 8.474 9.966 0.4456 0.3647 -0.2829 16685TIP3 OH2 6628 2.334 8.224 12.631 0.3238 -0.3574 0.1969 16685TIP3 H1 6629 2.301 8.309 12.604 -1.1251 -0.7235 0.7274 16685TIP3 H2 6630 2.392 8.197 12.560 -0.8249 0.1575 -0.9791 16686TIP3 OH2 6631 6.193 10.636 0.936 0.4236 -0.0253 0.3659 16686TIP3 H1 6632 6.234 10.550 0.925 0.4903 0.2993 -2.3888 16686TIP3 H2 6633 6.263 10.691 0.970 0.8982 -0.6028 0.3548 16687TIP3 OH2 6634 11.543 6.356 1.226 -0.0792 -0.2066 0.2475 16687TIP3 H1 6635 11.595 6.300 1.283 -0.0273 1.5955 2.1098 16687TIP3 H2 6636 11.603 6.384 1.157 0.6966 -0.2479 0.8868 16688TIP3 OH2 6637 5.208 11.464 10.629 0.3329 -0.3134 -0.1820 16688TIP3 H1 6638 5.297 11.449 10.660 0.6127 0.3848 -0.6270 16688TIP3 H2 6639 5.158 11.485 10.708 1.0984 1.7329 -0.1894 16689TIP3 OH2 6640 2.787 0.172 8.831 0.0978 0.2437 0.1890 16689TIP3 H1 6641 2.809 0.256 8.790 -0.2862 0.1528 -0.2093 16689TIP3 H2 6642 2.838 0.108 8.782 -2.9862 -0.3396 -2.6186 16690TIP3 OH2 6643 4.628 8.338 2.186 -0.5332 0.4824 -0.2163 16690TIP3 H1 6644 4.584 8.379 2.261 -1.2068 0.0051 -0.3451 16690TIP3 H2 6645 4.609 8.245 2.196 -2.0913 0.5591 -1.9026 16691TIP3 OH2 6646 1.951 1.227 10.712 0.3165 0.5499 -0.6757 16691TIP3 H1 6647 1.900 1.305 10.689 -1.0103 0.0843 0.5863 16691TIP3 H2 6648 1.888 1.155 10.707 1.3515 -0.3534 -1.0958 16692TIP3 OH2 6649 3.166 6.122 3.551 0.0881 0.0383 -0.0680 16692TIP3 H1 6650 3.161 6.176 3.630 1.2127 -0.2230 0.2141 16692TIP3 H2 6651 3.184 6.183 3.481 1.9656 0.0325 0.3401 16693TIP3 OH2 6652 3.646 11.022 8.892 0.8152 0.2579 -0.2545 16693TIP3 H1 6653 3.576 10.962 8.864 1.8683 -0.3475 -1.7191 16693TIP3 H2 6654 3.638 11.097 8.832 -0.3215 1.5226 1.3932 16694TIP3 OH2 6655 2.164 2.209 9.256 -0.1561 0.5319 -0.2719 16694TIP3 H1 6656 2.159 2.299 9.225 0.7872 0.6951 0.0099 16694TIP3 H2 6657 2.229 2.212 9.327 -0.2177 -0.3413 -0.1710 16695TIP3 OH2 6658 8.389 8.534 9.167 0.6500 -0.7920 0.1425 16695TIP3 H1 6659 8.308 8.506 9.124 -0.2334 0.1136 1.1794 16695TIP3 H2 6660 8.436 8.581 9.098 0.7953 -2.1974 -0.7633 16696TIP3 OH2 6661 5.578 10.919 2.190 -0.0830 -0.2816 0.3702 16696TIP3 H1 6662 5.597 11.001 2.145 1.3431 0.1918 1.7501 16696TIP3 H2 6663 5.655 10.865 2.175 -0.4448 -0.8589 0.5761 16697TIP3 OH2 6664 3.991 0.030 5.080 1.0141 0.5126 0.0470 16697TIP3 H1 6665 3.959 0.047 4.992 0.2719 0.8692 0.3766 16697TIP3 H2 6666 4.051 -0.044 5.070 1.0556 0.6503 -0.7738 16698TIP3 OH2 6667 8.101 11.024 8.997 0.9855 0.5994 0.3649 16698TIP3 H1 6668 8.054 11.009 8.915 -0.4873 0.7978 1.1441 16698TIP3 H2 6669 8.187 11.057 8.969 1.4111 -1.5672 -1.1477 16699TIP3 OH2 6670 7.573 11.317 4.022 0.0801 0.3518 0.1621 16699TIP3 H1 6671 7.611 11.276 3.945 -0.1221 0.6200 -0.0831 16699TIP3 H2 6672 7.648 11.341 4.077 0.2035 -0.2651 0.2693 16700TIP3 OH2 6673 4.402 8.334 9.762 0.1464 -0.0687 -0.0231 16700TIP3 H1 6674 4.408 8.419 9.806 0.5240 0.9849 -1.9991 16700TIP3 H2 6675 4.363 8.354 9.677 1.8603 -1.5909 -1.2429 16701TIP3 OH2 6676 6.649 2.245 9.426 0.2218 -0.3238 0.2795 16701TIP3 H1 6677 6.669 2.275 9.515 1.6414 0.2398 -0.1879 16701TIP3 H2 6678 6.659 2.324 9.372 -0.0437 -0.7810 -0.4519 16702TIP3 OH2 6679 5.889 2.676 11.527 0.0218 0.7191 0.2860 16702TIP3 H1 6680 5.848 2.613 11.586 2.1148 -0.0153 1.0654 16702TIP3 H2 6681 5.864 2.648 11.439 0.4547 -0.8696 0.6480 16703TIP3 OH2 6682 4.398 4.464 2.743 0.5179 -0.5182 -0.0125 16703TIP3 H1 6683 4.395 4.556 2.771 -0.3075 -0.5505 0.0227 16703TIP3 H2 6684 4.454 4.422 2.809 -1.7231 -0.6717 1.9228 16704TIP3 OH2 6685 5.611 4.239 9.315 0.0131 0.1651 -0.5039 16704TIP3 H1 6686 5.583 4.230 9.224 -0.5664 0.7050 -0.3921 16704TIP3 H2 6687 5.611 4.150 9.350 1.7751 -0.2433 -1.4566 16705TIP3 OH2 6688 9.058 2.332 13.259 -0.0431 0.1686 -0.6660 16705TIP3 H1 6689 9.073 2.367 13.171 0.1168 -0.3770 -0.8618 16705TIP3 H2 6690 9.016 2.247 13.245 -0.1222 0.1274 -0.2110 16706TIP3 OH2 6691 3.161 5.340 10.654 0.1042 -0.7274 0.1549 16706TIP3 H1 6692 3.233 5.292 10.613 1.7710 2.2729 -0.7620 16706TIP3 H2 6693 3.205 5.402 10.713 -1.9220 -0.5949 1.5992 16707TIP3 OH2 6694 1.731 9.238 11.929 0.4824 -0.2476 0.0869 16707TIP3 H1 6695 1.680 9.158 11.918 -0.6979 0.5034 -0.1113 16707TIP3 H2 6696 1.701 9.274 12.012 0.2665 0.4891 -0.3017 16708TIP3 OH2 6697 7.511 8.463 2.876 0.0782 -0.0924 0.0773 16708TIP3 H1 6698 7.561 8.545 2.881 2.1880 -1.4036 2.4236 16708TIP3 H2 6699 7.577 8.395 2.863 -1.7229 -1.4683 -3.4184 16709TIP3 OH2 6700 7.606 1.776 13.193 -0.4082 -0.6453 0.2667 16709TIP3 H1 6701 7.628 1.686 13.171 1.0381 -0.1680 -0.4090 16709TIP3 H2 6702 7.691 1.819 13.206 -1.0384 0.7307 0.0806 16710TIP3 OH2 6703 8.705 7.949 1.558 -0.0477 -0.3308 0.0454 16710TIP3 H1 6704 8.652 7.900 1.620 -0.5350 -1.1573 -0.9881 16710TIP3 H2 6705 8.794 7.940 1.590 0.0026 -2.7360 -0.6219 16711TIP3 OH2 6706 10.521 8.290 9.895 0.1673 0.0067 -0.3383 16711TIP3 H1 6707 10.580 8.280 9.969 -0.9193 0.6696 0.6637 16711TIP3 H2 6708 10.447 8.339 9.930 -1.3750 -1.5031 -1.3177 16712TIP3 OH2 6709 8.777 10.476 9.188 -0.4171 0.3521 -0.0870 16712TIP3 H1 6710 8.870 10.494 9.203 -0.3183 -0.0228 -0.2289 16712TIP3 H2 6711 8.739 10.467 9.276 -0.4461 1.1205 -0.0173 16713TIP3 OH2 6712 0.849 8.842 3.201 -0.2659 -0.1714 -0.0746 16713TIP3 H1 6713 0.777 8.882 3.153 0.5786 0.1978 -1.0699 16713TIP3 H2 6714 0.809 8.769 3.247 -1.0417 -0.8122 -1.6872 16714TIP3 OH2 6715 3.804 4.374 9.377 0.1760 0.3383 -0.7385 16714TIP3 H1 6716 3.760 4.335 9.452 -1.8306 0.8315 -1.6093 16714TIP3 H2 6717 3.773 4.465 9.375 0.3855 0.4065 -2.0066 16715TIP3 OH2 6718 8.860 9.764 2.637 0.0038 -0.0817 -0.1445 16715TIP3 H1 6719 8.798 9.829 2.603 0.1475 0.3730 0.4548 16715TIP3 H2 6720 8.927 9.757 2.569 -0.9087 -0.8813 -0.9898 16716TIP3 OH2 6721 2.528 8.281 12.889 -0.2100 0.3781 0.2569 16716TIP3 H1 6722 2.511 8.256 12.980 1.8897 -0.0623 0.5717 16716TIP3 H2 6723 2.562 8.202 12.848 -0.2656 0.8198 -0.6643 16717TIP3 OH2 6724 0.791 5.808 10.242 0.6025 0.2714 -0.3227 16717TIP3 H1 6725 0.804 5.814 10.147 -2.2933 0.7546 -0.7922 16717TIP3 H2 6726 0.802 5.898 10.273 -0.5113 0.5121 -0.5747 16718TIP3 OH2 6727 7.651 4.788 10.646 0.9634 -0.1002 0.5491 16718TIP3 H1 6728 7.683 4.762 10.732 0.8533 -3.1001 -0.2103 16718TIP3 H2 6729 7.725 4.773 10.587 0.9995 1.7970 0.0330 16719TIP3 OH2 6730 10.862 9.202 13.090 -0.2749 -0.7563 -0.5775 16719TIP3 H1 6731 10.783 9.210 13.036 0.1352 -1.0332 -1.2273 16719TIP3 H2 6732 10.902 9.289 13.088 -1.3869 -0.1405 1.0861 16720TIP3 OH2 6733 6.313 10.690 11.107 -0.4785 -0.3224 0.5219 16720TIP3 H1 6734 6.250 10.748 11.064 -1.5911 -1.2669 0.8280 16720TIP3 H2 6735 6.393 10.701 11.056 -1.5218 -0.7952 -1.3312 16721TIP3 OH2 6736 7.380 7.003 1.302 -0.1977 -0.0129 0.8590 16721TIP3 H1 6737 7.444 6.951 1.254 -1.2647 -1.8331 1.2601 16721TIP3 H2 6738 7.393 7.093 1.272 2.2200 -0.3843 0.6427 16722TIP3 OH2 6739 0.760 9.774 11.104 -0.1724 0.1829 -0.8649 16722TIP3 H1 6740 0.848 9.737 11.096 0.0377 0.1252 1.1165 16722TIP3 H2 6741 0.775 9.865 11.129 -0.6507 0.1224 -0.3339 16723TIP3 OH2 6742 2.240 3.114 1.004 -0.3156 -0.1326 0.7354 16723TIP3 H1 6743 2.179 3.053 1.046 -0.2421 -0.6716 0.0820 16723TIP3 H2 6744 2.205 3.201 1.023 -0.5750 -0.3833 1.4517 16724TIP3 OH2 6745 8.134 3.566 10.193 0.1536 -1.1480 0.2945 16724TIP3 H1 6746 8.188 3.607 10.260 -0.3240 0.0682 -0.0210 16724TIP3 H2 6747 8.044 3.573 10.227 -0.5498 2.4249 -1.7106 16725TIP3 OH2 6748 4.581 1.600 11.217 -0.1532 -0.8374 -0.5515 16725TIP3 H1 6749 4.508 1.660 11.198 -0.7672 -1.2412 0.4418 16725TIP3 H2 6750 4.660 1.653 11.203 -0.6813 0.3808 0.7640 16726TIP3 OH2 6751 4.025 0.281 1.867 0.2705 -0.4371 -0.0243 16726TIP3 H1 6752 3.977 0.351 1.912 2.7061 0.2348 1.7210 16726TIP3 H2 6753 4.023 0.305 1.775 -0.8311 0.7311 0.2787 16727TIP3 OH2 6754 1.672 8.442 0.647 -0.0414 -0.1982 0.1966 16727TIP3 H1 6755 1.727 8.509 0.606 -1.5751 -0.2722 -2.1275 16727TIP3 H2 6756 1.727 8.364 0.650 0.4723 0.1111 -0.7913 16728TIP3 OH2 6757 9.277 4.745 9.358 0.3122 -0.0909 -0.0912 16728TIP3 H1 6758 9.286 4.754 9.263 -0.4538 0.8696 -0.0856 16728TIP3 H2 6759 9.197 4.793 9.379 0.0651 -0.9286 0.9530 16729TIP3 OH2 6760 2.872 10.944 0.204 0.1472 -0.2913 0.0160 16729TIP3 H1 6761 2.807 10.890 0.159 1.8961 -0.3967 -2.5926 16729TIP3 H2 6762 2.928 10.882 0.250 1.2063 -0.6740 -1.6895 16730TIP3 OH2 6763 5.561 7.895 11.330 -0.0074 0.6040 -0.1453 16730TIP3 H1 6764 5.501 7.834 11.372 -0.7008 0.5065 -1.2644 16730TIP3 H2 6765 5.560 7.872 11.238 5.2827 -2.5248 0.1213 16731TIP3 OH2 6766 2.901 0.553 1.222 0.2280 -0.2916 -0.3967 16731TIP3 H1 6767 2.996 0.553 1.208 0.3313 2.1304 -0.1339 16731TIP3 H2 6768 2.880 0.644 1.246 -2.3663 -0.3448 -2.0052 16732TIP3 OH2 6769 2.693 9.678 5.278 0.3989 0.0199 -0.2239 16732TIP3 H1 6770 2.768 9.677 5.218 0.3769 1.0275 -0.2795 16732TIP3 H2 6771 2.645 9.757 5.255 -0.1688 -0.1188 0.4570 16733TIP3 OH2 6772 3.271 10.900 10.373 -0.3131 -0.4801 -0.5509 16733TIP3 H1 6773 3.215 10.847 10.429 0.3780 -0.9421 -0.2820 16733TIP3 H2 6774 3.357 10.899 10.416 -0.4378 1.4104 -0.1916 16734TIP3 OH2 6775 4.085 3.994 0.511 -0.3854 -0.4903 -0.1178 16734TIP3 H1 6776 4.146 4.001 0.585 0.2733 2.6464 -0.8443 16734TIP3 H2 6777 3.998 3.993 0.551 -0.0030 0.1536 0.7542 16735TIP3 OH2 6778 5.626 1.986 3.701 1.2550 -0.6025 -1.1189 16735TIP3 H1 6779 5.600 1.924 3.633 1.6949 -1.0634 -0.8653 16735TIP3 H2 6780 5.713 2.015 3.675 1.6395 -1.1737 -0.4718 16736TIP3 OH2 6781 7.695 0.684 8.793 -0.2993 0.4762 0.3507 16736TIP3 H1 6782 7.606 0.651 8.795 -0.1672 0.1293 1.3979 16736TIP3 H2 6783 7.713 0.700 8.700 -1.4606 0.6207 0.1351 16737TIP3 OH2 6784 6.212 8.290 13.090 -0.5371 -0.5961 -0.2905 16737TIP3 H1 6785 6.132 8.340 13.103 -0.3990 -0.4835 0.1268 16737TIP3 H2 6786 6.256 8.333 13.016 -0.5241 -0.2371 -0.0732 16738TIP3 OH2 6787 5.409 7.388 3.606 -0.5249 -1.1306 0.1390 16738TIP3 H1 6788 5.481 7.393 3.542 0.0131 0.1132 0.8110 16738TIP3 H2 6789 5.409 7.296 3.633 1.3932 -1.0014 0.7512 16739TIP3 OH2 6790 10.031 8.090 10.705 -0.3313 0.2698 0.7533 16739TIP3 H1 6791 10.061 8.023 10.767 1.2378 -1.0002 -1.2313 16739TIP3 H2 6792 10.072 8.171 10.735 1.9335 -0.6711 0.3878 16740TIP3 OH2 6793 2.758 3.107 9.511 -0.7532 -0.3307 -0.2694 16740TIP3 H1 6794 2.820 3.169 9.549 -0.8532 -0.5442 0.2493 16740TIP3 H2 6795 2.798 3.082 9.427 -1.0329 0.9340 -0.8069 16741TIP3 OH2 6796 8.031 2.044 10.310 -0.1824 -0.9581 0.2961 16741TIP3 H1 6797 8.120 2.062 10.281 0.1105 0.5553 1.9561 16741TIP3 H2 6798 8.016 1.952 10.286 2.6149 -1.9369 1.7935 16742TIP3 OH2 6799 1.322 0.733 10.524 -0.2012 0.2724 -0.4791 16742TIP3 H1 6800 1.333 0.674 10.599 1.3067 0.0029 -0.8747 16742TIP3 H2 6801 1.361 0.685 10.451 -0.6566 0.9964 -1.2104 16743TIP3 OH2 6802 3.636 10.115 9.732 0.1272 -0.1847 0.2189 16743TIP3 H1 6803 3.663 10.200 9.697 0.3450 -0.9717 -1.6650 16743TIP3 H2 6804 3.716 10.078 9.769 -0.2937 1.0385 2.5229 16744TIP3 OH2 6805 5.377 8.470 0.950 0.1469 0.7127 -0.1129 16744TIP3 H1 6806 5.420 8.497 1.032 -2.6050 -0.4750 1.8706 16744TIP3 H2 6807 5.305 8.532 0.940 -1.7723 -1.3153 0.4595 16745TIP3 OH2 6808 6.413 7.162 13.123 -0.0021 0.3483 -0.1835 16745TIP3 H1 6809 6.372 7.217 13.056 0.1126 -2.1495 -2.5205 16745TIP3 H2 6810 6.353 7.165 13.197 -1.1276 1.7807 -1.0921 16746TIP3 OH2 6811 6.257 7.197 0.932 -0.4189 0.5231 0.0201 16746TIP3 H1 6812 6.296 7.262 0.990 -1.8471 1.6872 -0.2774 16746TIP3 H2 6813 6.288 7.222 0.844 -0.2747 0.2767 0.0002 16747TIP3 OH2 6814 4.122 3.927 10.010 0.5351 -0.4100 -0.0920 16747TIP3 H1 6815 4.047 3.869 10.021 0.5564 -0.6647 -1.2056 16747TIP3 H2 6816 4.189 3.873 9.969 2.5812 -1.1454 3.7234 16748TIP3 OH2 6817 9.916 7.390 11.306 -0.5194 -0.0143 0.0076 16748TIP3 H1 6818 9.934 7.297 11.290 -0.1318 0.1858 -0.7698 16748TIP3 H2 6819 9.901 7.426 11.219 -1.7623 0.4412 0.3899 16749TIP3 OH2 6820 9.747 3.972 1.912 -0.0882 -0.6320 -0.6015 16749TIP3 H1 6821 9.684 3.936 1.850 -1.7072 -0.9765 1.1496 16749TIP3 H2 6822 9.695 4.026 1.971 1.3668 -0.3468 0.4789 16750TIP3 OH2 6823 4.154 2.559 9.241 0.6209 -0.0360 0.1620 16750TIP3 H1 6824 4.115 2.498 9.304 2.2149 -0.3825 0.8699 16750TIP3 H2 6825 4.124 2.527 9.156 -0.8126 -0.1263 0.6793 16751TIP3 OH2 6826 3.338 3.811 2.827 0.2349 0.2875 -0.0787 16751TIP3 H1 6827 3.259 3.838 2.874 0.8609 1.8801 0.1236 16751TIP3 H2 6828 3.371 3.737 2.877 -0.6542 0.1467 0.3303 16752TIP3 OH2 6829 1.152 10.249 12.422 0.0107 -0.2302 -0.1945 16752TIP3 H1 6830 1.131 10.208 12.338 2.1465 0.4885 -1.1444 16752TIP3 H2 6831 1.247 10.242 12.429 0.1780 2.1497 0.8688 16753TIP3 OH2 6832 6.088 5.311 0.126 -0.0652 0.3206 -0.4145 16753TIP3 H1 6833 6.018 5.313 0.191 0.2947 0.3610 -0.0173 16753TIP3 H2 6834 6.147 5.382 0.153 -0.1000 0.5789 -1.0040 16754TIP3 OH2 6835 2.682 2.782 9.066 0.7227 -0.3521 -0.3306 16754TIP3 H1 6836 2.611 2.787 9.002 1.3604 -0.4743 -1.0622 16754TIP3 H2 6837 2.654 2.840 9.137 -1.5170 -2.6372 0.8423 16755TIP3 OH2 6838 4.935 10.320 11.462 0.5321 -0.1368 0.3725 16755TIP3 H1 6839 4.865 10.344 11.402 -1.0749 -0.2912 2.0814 16755TIP3 H2 6840 5.015 10.343 11.416 -0.6100 -0.3480 -1.8319 16756TIP3 OH2 6841 6.067 1.644 4.536 -0.3461 0.0432 -0.7212 16756TIP3 H1 6842 6.143 1.693 4.568 -0.4498 -1.1269 1.5476 16756TIP3 H2 6843 6.104 1.579 4.476 0.3316 0.1785 -0.4561 16757TIP3 OH2 6844 1.045 7.285 12.710 0.3101 0.1117 0.1345 16757TIP3 H1 6845 0.970 7.247 12.755 0.2442 -0.2622 -0.2858 16757TIP3 H2 6846 1.092 7.210 12.675 1.5900 0.2415 1.4623 16758TIP3 OH2 6847 11.414 11.507 12.030 0.9110 0.3295 -0.0635 16758TIP3 H1 6848 11.328 11.548 12.043 1.1973 0.9214 0.0080 16758TIP3 H2 6849 11.418 11.490 11.936 0.9058 0.7436 -0.1416 16759TIP3 OH2 6850 8.955 0.459 8.445 0.0169 1.2081 0.8067 16759TIP3 H1 6851 8.912 0.537 8.409 -0.1496 0.7244 -0.0664 16759TIP3 H2 6852 9.047 0.485 8.453 -0.1636 1.7381 1.2156 16760TIP3 OH2 6853 1.247 10.973 11.064 -0.0941 -0.4974 0.1859 16760TIP3 H1 6854 1.208 10.916 11.131 0.4635 -0.3398 0.6593 16760TIP3 H2 6855 1.331 10.999 11.102 0.2658 -0.4657 -0.6119 16761TIP3 OH2 6856 3.738 5.898 11.214 -0.2115 0.0614 -0.2049 16761TIP3 H1 6857 3.646 5.912 11.236 -0.5509 -1.8991 -0.2359 16761TIP3 H2 6858 3.781 5.884 11.298 -0.0672 0.2417 -0.2475 16762TIP3 OH2 6859 2.184 3.729 0.184 0.1942 0.6346 0.3738 16762TIP3 H1 6860 2.110 3.764 0.234 0.1047 1.9697 -0.6501 16762TIP3 H2 6861 2.217 3.656 0.238 -0.3749 1.5234 1.9863 16763TIP3 OH2 6862 11.301 1.309 11.066 -0.7663 0.4023 -0.5143 16763TIP3 H1 6863 11.331 1.226 11.030 -2.8912 -0.0474 -1.3753 16763TIP3 H2 6864 11.368 1.372 11.040 0.2039 -0.7989 -1.0077 16764TIP3 OH2 6865 5.766 8.194 13.413 -0.1178 -0.6486 -0.0659 16764TIP3 H1 6866 5.804 8.281 13.424 1.2302 -1.3900 1.7423 16764TIP3 H2 6867 5.774 8.175 13.320 -1.5256 1.5862 -0.7200 16765TIP3 OH2 6868 9.904 6.018 11.602 -0.4436 0.1097 0.2773 16765TIP3 H1 6869 9.936 5.957 11.669 -1.5994 0.3261 1.0538 16765TIP3 H2 6870 9.983 6.042 11.552 0.3663 -0.4233 1.2572 16766TIP3 OH2 6871 4.003 8.372 4.180 -0.0749 0.0959 0.4506 16766TIP3 H1 6872 3.950 8.293 4.190 -1.6111 0.9520 -0.5950 16766TIP3 H2 6873 3.941 8.440 4.154 1.7264 0.7584 -2.6671 16767TIP3 OH2 6874 7.465 7.074 2.862 0.1699 -0.8467 0.3920 16767TIP3 H1 6875 7.438 7.057 2.952 0.4517 3.5779 1.5608 16767TIP3 H2 6876 7.558 7.050 2.860 -0.0862 -1.9005 0.9812 16768TIP3 OH2 6877 1.693 9.566 2.941 0.3791 -0.4046 -0.4318 16768TIP3 H1 6878 1.619 9.547 2.883 -0.6114 0.9088 0.3373 16768TIP3 H2 6879 1.723 9.653 2.913 -0.8348 0.7567 1.6955 16769TIP3 OH2 6880 0.151 8.807 12.716 0.1618 0.5471 -0.5167 16769TIP3 H1 6881 0.094 8.781 12.644 -0.5988 -1.4837 0.7607 16769TIP3 H2 6882 0.224 8.852 12.673 0.8606 -2.4868 -2.8176 16770TIP3 OH2 6883 8.899 1.495 12.865 0.1306 0.1905 0.7803 16770TIP3 H1 6884 8.886 1.401 12.878 1.1838 -0.1895 -0.6013 16770TIP3 H2 6885 8.994 1.506 12.860 0.0019 0.8961 -1.5305 16771TIP3 OH2 6886 6.193 10.016 10.723 -0.1614 0.2041 0.3572 16771TIP3 H1 6887 6.121 10.053 10.774 -0.3082 0.0326 0.2794 16771TIP3 H2 6888 6.151 9.951 10.666 0.1139 -0.2360 0.6448 16772TIP3 OH2 6889 10.080 0.107 0.258 -0.0558 -0.4070 -0.1340 16772TIP3 H1 6890 10.063 0.188 0.211 0.0664 -0.8400 -0.9434 16772TIP3 H2 6891 10.084 0.133 0.351 1.5617 0.7724 -0.4813 16773TIP3 OH2 6892 9.897 2.767 0.186 0.2381 0.2150 0.3851 16773TIP3 H1 6893 9.990 2.767 0.206 0.1806 2.4488 0.9847 16773TIP3 H2 6894 9.888 2.831 0.115 -0.7474 -0.5513 -0.2068 16774TIP3 OH2 6895 4.818 1.912 1.459 -0.0030 -0.1500 0.5481 16774TIP3 H1 6896 4.831 1.997 1.501 -1.2397 0.5613 -0.4360 16774TIP3 H2 6897 4.811 1.932 1.366 -2.1806 -1.0664 0.4524 16775TIP3 OH2 6898 7.327 6.379 3.503 0.5227 -0.1298 0.6556 16775TIP3 H1 6899 7.349 6.453 3.560 -2.3116 0.5510 1.0090 16775TIP3 H2 6900 7.405 6.366 3.449 1.4387 2.5191 1.2102 16776TIP3 OH2 6901 8.530 0.578 12.378 -0.0117 0.4222 1.1651 16776TIP3 H1 6902 8.517 0.644 12.311 -1.8610 -0.0584 1.0026 16776TIP3 H2 6903 8.540 0.628 12.459 3.7668 1.0952 0.4684 16777TIP3 OH2 6904 8.566 1.754 2.508 -0.0128 -0.1717 0.1744 16777TIP3 H1 6905 8.552 1.781 2.598 -3.2497 -1.2181 0.1304 16777TIP3 H2 6906 8.654 1.718 2.506 0.2205 0.0890 2.8562 16778TIP3 OH2 6907 6.370 3.315 10.133 -0.1492 0.1171 -0.3620 16778TIP3 H1 6908 6.325 3.340 10.213 -1.1051 -1.6751 -0.2829 16778TIP3 H2 6909 6.438 3.381 10.121 2.1141 -1.1429 3.6138 16779TIP3 OH2 6910 5.377 10.265 5.138 -0.4977 0.6142 -0.6065 16779TIP3 H1 6911 5.437 10.259 5.064 2.1854 -0.6285 1.5110 16779TIP3 H2 6912 5.322 10.187 5.132 -1.0773 1.1057 -1.8676 16780TIP3 OH2 6913 3.031 8.465 2.542 0.0447 -0.0864 -0.4189 16780TIP3 H1 6914 2.975 8.446 2.467 -1.5512 0.2995 0.6199 16780TIP3 H2 6915 3.019 8.390 2.600 -1.4034 1.1124 0.9220 16781TIP3 OH2 6916 0.114 11.205 12.976 -0.1179 0.4994 -0.6458 16781TIP3 H1 6917 0.049 11.249 13.031 -1.1904 0.2110 -1.6263 16781TIP3 H2 6918 0.093 11.233 12.887 0.0368 -0.8905 -1.1518 16782TIP3 OH2 6919 6.204 9.442 0.399 -0.0571 -0.0148 -0.7008 16782TIP3 H1 6920 6.286 9.485 0.425 0.1405 -0.3820 -0.7059 16782TIP3 H2 6921 6.136 9.504 0.423 0.3107 1.0166 -2.1530 16783TIP3 OH2 6922 10.191 2.853 11.026 0.4098 -0.1185 -0.1771 16783TIP3 H1 6923 10.201 2.871 11.119 2.3136 -1.4790 -0.0411 16783TIP3 H2 6924 10.200 2.938 10.983 0.5167 0.3839 0.8231 16784TIP3 OH2 6925 4.576 9.989 0.058 0.1974 -0.0676 -0.1083 16784TIP3 H1 6926 4.603 10.076 0.030 2.0286 -0.9777 -1.4454 16784TIP3 H2 6927 4.519 9.957 -0.012 0.3348 -0.3001 -0.1175 16785TIP3 OH2 6928 6.452 2.387 10.021 -0.1579 -0.3649 0.3595 16785TIP3 H1 6929 6.513 2.396 10.095 0.2690 -0.1668 -0.0123 16785TIP3 H2 6930 6.497 2.329 9.960 -1.0948 -1.6385 0.8570 16786TIP3 OH2 6931 8.620 8.943 10.163 -0.0848 0.1538 -0.0126 16786TIP3 H1 6932 8.644 9.034 10.177 -0.0283 0.0667 0.5046 16786TIP3 H2 6933 8.535 8.946 10.119 -1.0467 0.4749 1.7593 16787TIP3 OH2 6934 0.897 2.166 12.583 0.0096 0.1008 -0.2647 16787TIP3 H1 6935 0.970 2.225 12.566 -0.5709 0.9009 -0.0285 16787TIP3 H2 6936 0.928 2.109 12.653 -0.1663 1.5282 1.0295 16788TIP3 OH2 6937 6.559 6.955 0.150 0.4526 -0.0963 0.4734 16788TIP3 H1 6938 6.539 6.959 0.057 -0.0676 -2.6572 0.4061 16788TIP3 H2 6939 6.640 6.903 0.156 0.2579 -0.3198 1.4538 16789TIP3 OH2 6940 1.832 10.603 9.502 -0.2716 -0.2281 -0.3813 16789TIP3 H1 6941 1.912 10.638 9.463 -0.1545 -0.6626 -0.5307 16789TIP3 H2 6942 1.765 10.667 9.480 -0.3978 -0.8804 -2.0640 16790TIP3 OH2 6943 7.103 0.120 2.445 0.0785 0.3843 0.2693 16790TIP3 H1 6944 7.123 0.029 2.464 -0.6690 -0.7722 -3.6473 16790TIP3 H2 6945 7.156 0.170 2.508 2.0658 -2.6877 1.2297 16791TIP3 OH2 6946 6.745 1.394 0.870 -0.3418 0.0767 0.1898 16791TIP3 H1 6947 6.714 1.480 0.898 0.7881 0.5771 -0.0461 16791TIP3 H2 6948 6.741 1.340 0.949 0.0811 0.6755 0.6292 16792TIP3 OH2 6949 3.597 2.032 4.305 -0.2291 -0.1015 -0.1884 16792TIP3 H1 6950 3.615 1.963 4.369 1.5111 0.7780 0.3156 16792TIP3 H2 6951 3.502 2.045 4.311 -0.3303 -1.1751 1.0247 16793TIP3 OH2 6952 7.786 8.761 9.899 0.2721 0.4812 0.2802 16793TIP3 H1 6953 7.817 8.784 9.812 -1.0068 2.9404 0.4069 16793TIP3 H2 6954 7.707 8.812 9.911 -0.1398 -0.5525 2.5316 16794TIP3 OH2 6955 4.685 2.514 3.474 -0.0567 -0.2597 -0.1868 16794TIP3 H1 6956 4.757 2.480 3.422 -0.6863 0.1789 -1.3769 16794TIP3 H2 6957 4.676 2.605 3.447 -0.6622 -0.1352 0.3958 16795TIP3 OH2 6958 7.620 2.409 12.114 0.2625 -0.1064 0.2837 16795TIP3 H1 6959 7.675 2.445 12.183 -1.0531 1.5559 0.5234 16795TIP3 H2 6960 7.592 2.485 12.062 1.1296 -1.2800 -2.0564 16796TIP3 OH2 6961 11.641 0.492 11.954 -0.5491 0.0626 -0.0909 16796TIP3 H1 6962 11.619 0.425 11.889 -1.1197 -0.8906 1.0436 16796TIP3 H2 6963 11.558 0.510 11.998 -0.2615 1.0417 0.0830 16797TIP3 OH2 6964 6.845 7.735 13.102 0.5589 -0.4294 0.4155 16797TIP3 H1 6965 6.801 7.748 13.018 -2.0482 -2.0874 1.3768 16797TIP3 H2 6966 6.792 7.785 13.164 0.7355 -1.4965 1.4569 16798TIP3 OH2 6967 8.897 9.018 12.701 0.0469 0.3743 0.3215 16798TIP3 H1 6968 8.935 8.954 12.641 1.1508 -0.1420 1.5004 16798TIP3 H2 6969 8.926 9.103 12.668 1.1617 0.0577 0.4483 16799TIP3 OH2 6970 3.061 7.376 13.306 0.2645 -0.0835 0.5306 16799TIP3 H1 6971 3.055 7.423 13.389 1.3856 -0.0044 0.5936 16799TIP3 H2 6972 3.100 7.439 13.245 -0.1033 -0.2952 0.0707 16800TIP3 OH2 6973 5.924 9.975 12.749 -0.8600 0.1889 -0.4562 16800TIP3 H1 6974 5.963 9.893 12.720 -0.7476 -0.2099 0.7453 16800TIP3 H2 6975 5.848 9.987 12.692 -1.0887 -0.9445 -0.4179 16801TIP3 OH2 6976 4.487 3.867 11.987 0.1572 -1.0460 1.0013 16801TIP3 H1 6977 4.508 3.897 12.076 -2.1289 -1.5937 1.7983 16801TIP3 H2 6978 4.520 3.778 11.984 0.5236 -0.9193 1.1928 16802TIP3 OH2 6979 0.922 2.758 10.677 -0.0205 -0.0186 -0.0585 16802TIP3 H1 6980 0.934 2.851 10.698 1.8423 -0.2853 0.1703 16802TIP3 H2 6981 0.856 2.728 10.740 -1.9267 1.4857 -1.2056 16803TIP3 OH2 6982 4.929 5.340 12.191 -0.1427 -0.1714 -0.3351 16803TIP3 H1 6983 4.942 5.248 12.168 -0.2105 -0.0285 -0.9559 16803TIP3 H2 6984 4.893 5.380 12.112 -4.6033 -0.5593 1.2208 16804TIP3 OH2 6985 3.306 5.691 2.255 -0.2627 0.3436 -0.2571 16804TIP3 H1 6986 3.340 5.630 2.320 -0.0351 0.6597 -0.0757 16804TIP3 H2 6987 3.245 5.639 2.203 0.0903 -0.0953 -0.2422 16805TIP3 OH2 6988 5.664 3.779 12.884 0.4379 -0.0339 -0.1722 16805TIP3 H1 6989 5.574 3.799 12.860 0.1155 -1.6962 -0.4337 16805TIP3 H2 6990 5.706 3.865 12.892 -1.9954 1.0750 3.4484 16806TIP3 OH2 6991 9.828 7.643 10.719 -0.8858 -0.2717 0.4934 16806TIP3 H1 6992 9.863 7.554 10.722 -0.0142 0.0594 0.3016 16806TIP3 H2 6993 9.847 7.673 10.630 -0.0628 0.5431 0.9349 16807TIP3 OH2 6994 5.732 2.794 11.907 -0.1931 -0.4233 -0.0438 16807TIP3 H1 6995 5.772 2.711 11.881 1.4513 0.7824 -1.6670 16807TIP3 H2 6996 5.794 2.861 11.877 -1.1155 1.3856 1.8219 16808TIP3 OH2 6997 10.583 10.291 1.899 -0.1127 -0.1799 -0.2750 16808TIP3 H1 6998 10.646 10.222 1.919 -1.8507 -1.2770 1.8262 16808TIP3 H2 6999 10.591 10.304 1.805 2.5274 -0.9204 -0.2351 16809TIP3 OH2 7000 7.153 7.607 13.425 -0.2999 0.4858 -0.0390 16809TIP3 H1 7001 7.091 7.579 13.358 -1.8777 -1.3712 2.0291 16809TIP3 H2 7002 7.099 7.646 13.494 0.7147 -1.1423 1.8130 16810TIP3 OH2 7003 11.360 0.245 1.592 0.2449 -0.4484 0.3134 16810TIP3 H1 7004 11.418 0.191 1.538 -0.8580 -0.6008 -0.7736 16810TIP3 H2 7005 11.389 0.335 1.575 0.4559 -0.5494 0.1353 16811TIP3 OH2 7006 4.911 6.291 0.522 -0.7021 0.0262 -0.0333 16811TIP3 H1 7007 4.970 6.216 0.514 0.2291 0.6082 1.0497 16811TIP3 H2 7008 4.952 6.360 0.470 0.1424 0.7352 1.4951 16812TIP3 OH2 7009 5.564 10.583 10.075 0.5991 1.3226 -0.0178 16812TIP3 H1 7010 5.556 10.489 10.057 1.2110 1.1020 0.7961 16812TIP3 H2 7011 5.473 10.614 10.084 0.4011 0.7829 -0.1302 16813TIP3 OH2 7012 9.618 8.669 2.413 1.2659 -0.1364 -0.2089 16813TIP3 H1 7013 9.611 8.762 2.394 -0.0906 -0.2694 -0.4614 16813TIP3 H2 7014 9.565 8.626 2.346 -0.5462 -0.8649 1.5734 16814TIP3 OH2 7015 6.273 0.621 9.586 0.4364 -0.4146 0.0290 16814TIP3 H1 7016 6.285 0.544 9.642 -1.9720 -1.1596 -0.3779 16814TIP3 H2 7017 6.350 0.621 9.529 1.9805 -0.7520 1.9884 16815TIP3 OH2 7018 0.781 1.175 1.694 0.2646 -0.7141 -0.0009 16815TIP3 H1 7019 0.841 1.130 1.753 -0.7381 -1.5022 0.4565 16815TIP3 H2 7020 0.835 1.198 1.618 1.6415 0.5626 1.3040 16816TIP3 OH2 7021 4.209 3.943 8.908 0.2916 0.2385 -0.2283 16816TIP3 H1 7022 4.129 3.902 8.938 1.2014 -0.5798 1.1428 16816TIP3 H2 7023 4.184 3.988 8.827 -0.7948 -2.8138 -1.7079 16817TIP3 OH2 7024 5.544 5.842 1.039 -0.3448 0.1278 -0.0117 16817TIP3 H1 7025 5.621 5.835 1.095 -1.3345 2.9746 1.8999 16817TIP3 H2 7026 5.499 5.758 1.051 2.0061 -1.3157 -0.6244 16818TIP3 OH2 7027 2.425 11.201 1.572 -0.1066 0.4396 -0.3246 16818TIP3 H1 7028 2.393 11.208 1.482 1.3553 -0.3229 -0.9380 16818TIP3 H2 7029 2.461 11.112 1.578 -0.2188 0.4610 1.0370 16819TIP3 OH2 7030 10.306 9.231 10.793 0.4160 -0.1082 -0.2360 16819TIP3 H1 7031 10.386 9.178 10.790 0.8254 0.3804 1.1450 16819TIP3 H2 7032 10.253 9.199 10.720 3.0308 1.5027 -3.0697 16820TIP3 OH2 7033 1.041 10.658 11.962 -0.0173 -0.2680 -0.0748 16820TIP3 H1 7034 0.984 10.611 12.023 -0.8358 0.7383 -0.0442 16820TIP3 H2 7035 0.998 10.650 11.877 -0.6942 1.2131 0.0926 16821TIP3 OH2 7036 6.050 9.332 10.367 0.1977 -0.2957 -0.6336 16821TIP3 H1 7037 5.978 9.392 10.345 0.5592 0.3452 -0.0932 16821TIP3 H2 7038 6.008 9.260 10.414 -0.0685 0.1983 -0.1017 16822TIP3 OH2 7039 2.551 10.446 4.358 -0.0812 0.6796 0.1463 16822TIP3 H1 7040 2.546 10.392 4.279 -0.6819 -0.9334 1.2436 16822TIP3 H2 7041 2.525 10.534 4.329 0.6890 0.3539 -1.6310 16823TIP3 OH2 7042 7.260 3.132 9.597 -0.1612 0.6285 0.8450 16823TIP3 H1 7043 7.173 3.123 9.558 -0.3916 1.0193 1.2535 16823TIP3 H2 7044 7.257 3.074 9.674 -0.4113 1.3832 1.4247 16824TIP3 OH2 7045 4.118 4.713 3.127 0.4117 -0.2792 0.0144 16824TIP3 H1 7046 4.110 4.657 3.205 0.1081 3.3481 2.8866 16824TIP3 H2 7047 4.027 4.735 3.105 0.5546 -0.1680 -0.4613 16825TIP3 OH2 7048 10.586 9.555 11.993 0.1392 0.3508 0.2035 16825TIP3 H1 7049 10.523 9.625 12.014 -1.2747 -0.9917 0.5789 16825TIP3 H2 7050 10.649 9.558 12.065 -1.1822 -0.1728 1.4470 16826TIP3 OH2 7051 7.226 10.476 9.820 0.1115 0.1711 0.2303 16826TIP3 H1 7052 7.275 10.403 9.857 1.2797 0.5830 -0.4533 16826TIP3 H2 7053 7.268 10.554 9.856 -2.0665 0.5730 2.1922 16827TIP3 OH2 7054 5.266 1.220 12.502 -0.2708 0.1879 -0.2325 16827TIP3 H1 7055 5.238 1.311 12.487 -1.5886 0.1419 1.6170 16827TIP3 H2 7056 5.191 1.168 12.474 1.1294 -0.5119 -2.9678 16828TIP3 OH2 7057 7.019 5.636 3.177 -0.1221 -0.0888 0.1163 16828TIP3 H1 7058 7.010 5.698 3.105 1.1755 1.6405 1.3819 16828TIP3 H2 7059 6.998 5.685 3.255 -1.2925 -1.8820 0.9955 16829TIP3 OH2 7060 8.166 8.109 4.042 0.9512 -0.0254 -0.5190 16829TIP3 H1 7061 8.238 8.147 3.991 0.3824 1.9520 0.0545 16829TIP3 H2 7062 8.093 8.106 3.980 0.9044 0.1421 -0.4729 16830TIP3 OH2 7063 5.342 9.918 0.353 -0.2447 0.1335 0.1024 16830TIP3 H1 7064 5.296 9.904 0.436 2.5077 -1.4881 1.4988 16830TIP3 H2 7065 5.281 9.885 0.286 -1.4552 -1.1254 1.7383 16831TIP3 OH2 7066 5.721 2.314 9.044 0.4268 -0.1530 0.1879 16831TIP3 H1 7067 5.667 2.238 9.068 -0.4286 -0.0783 -1.3398 16831TIP3 H2 7068 5.714 2.318 8.948 2.7802 0.1590 -0.0316 16832TIP3 OH2 7069 2.420 2.515 9.116 0.0894 -0.0779 0.0343 16832TIP3 H1 7070 2.441 2.565 9.195 -1.6281 -1.3619 1.3914 16832TIP3 H2 7071 2.459 2.565 9.045 2.8789 0.4563 1.7736 16833TIP3 OH2 7072 4.800 11.459 13.306 -0.0998 0.2567 0.2854 16833TIP3 H1 7073 4.713 11.445 13.267 0.2498 -1.5200 0.0899 16833TIP3 H2 7074 4.845 11.516 13.244 -0.7486 0.3062 -0.1490 16834TIP3 OH2 7075 8.330 4.021 12.240 -0.6345 -0.2097 -0.2922 16834TIP3 H1 7076 8.302 4.017 12.332 1.6014 -0.1597 0.4655 16834TIP3 H2 7077 8.256 3.986 12.191 -2.4361 1.0102 1.3923 16835TIP3 OH2 7078 1.053 4.943 2.940 -0.3025 0.1102 0.4223 16835TIP3 H1 7079 1.028 4.857 2.906 -0.0454 -0.0919 0.7428 16835TIP3 H2 7080 0.969 4.985 2.962 -0.3932 -1.5926 4.0500 16836TIP3 OH2 7081 5.993 5.834 1.028 0.6654 0.0233 0.4455 16836TIP3 H1 7082 5.959 5.749 1.057 -0.9963 0.1538 -0.9417 16836TIP3 H2 7083 5.966 5.840 0.936 2.6121 1.1396 -0.1001 16837TIP3 OH2 7084 4.058 0.289 11.249 -0.0981 -0.1698 -0.8082 16837TIP3 H1 7085 4.088 0.376 11.278 0.1785 -0.4898 -0.1099 16837TIP3 H2 7086 4.036 0.243 11.330 1.9283 -1.5375 -0.9554 16838TIP3 OH2 7087 2.566 2.557 2.153 0.7107 0.1200 -0.0409 16838TIP3 H1 7088 2.644 2.503 2.147 -0.0358 -0.8596 -1.6723 16838TIP3 H2 7089 2.573 2.618 2.079 -0.7592 -1.0335 -1.2155 16839TIP3 OH2 7090 6.234 1.828 10.844 0.6927 0.1099 -0.0530 16839TIP3 H1 7091 6.161 1.884 10.870 -0.6605 -1.9166 0.7575 16839TIP3 H2 7092 6.206 1.790 10.761 0.8687 -0.5810 0.1996 16840TIP3 OH2 7093 7.704 7.078 1.655 0.2627 0.4380 0.2142 16840TIP3 H1 7094 7.692 7.088 1.750 -1.4412 -0.2238 0.1200 16840TIP3 H2 7095 7.635 7.016 1.629 2.9153 -2.3016 -0.9303 16841TIP3 OH2 7096 10.297 3.602 0.827 0.0743 -0.5574 -0.3566 16841TIP3 H1 7097 10.280 3.548 0.904 0.7348 -0.8165 -0.3849 16841TIP3 H2 7098 10.251 3.684 0.844 -1.8313 -1.4814 -0.7757 16842TIP3 OH2 7099 1.273 1.816 9.245 0.1964 0.6120 -0.0072 16842TIP3 H1 7100 1.243 1.868 9.319 -0.2510 0.9276 -0.4052 16842TIP3 H2 7101 1.307 1.880 9.182 1.3105 0.2959 0.2416 16843TIP3 OH2 7102 8.571 0.080 10.026 -0.8240 0.6660 -0.0571 16843TIP3 H1 7103 8.548 0.019 10.095 2.0793 1.2047 1.5155 16843TIP3 H2 7104 8.544 0.036 9.945 -2.2604 -0.9684 1.2387 16844TIP3 OH2 7105 1.651 3.815 13.080 -0.1927 0.5822 0.4150 16844TIP3 H1 7106 1.591 3.768 13.138 -0.4820 -0.0266 -0.3746 16844TIP3 H2 7107 1.595 3.872 13.028 -0.1467 -0.2612 -0.5873 16845TIP3 OH2 7108 0.267 3.303 3.844 -0.9564 0.6067 0.2840 16845TIP3 H1 7109 0.192 3.243 3.841 0.1772 -0.8149 -0.3724 16845TIP3 H2 7110 0.232 3.382 3.885 -2.1671 -0.9483 2.4318 16846TIP3 OH2 7111 0.491 2.735 10.865 0.3812 0.0390 0.1374 16846TIP3 H1 7112 0.447 2.659 10.902 -0.9585 1.2793 1.1983 16846TIP3 H2 7113 0.469 2.733 10.772 0.1735 -0.7494 0.2005 16847TIP3 OH2 7114 2.972 4.383 11.674 -0.0822 -0.2041 -0.0794 16847TIP3 H1 7115 2.950 4.293 11.652 0.5655 -0.4572 0.2673 16847TIP3 H2 7116 3.054 4.399 11.626 -0.3829 0.3172 -0.4219 16848TIP3 OH2 7117 6.181 4.142 2.327 0.1047 -0.2509 -0.3847 16848TIP3 H1 7118 6.202 4.133 2.420 -0.7173 -1.2233 -0.2713 16848TIP3 H2 7119 6.263 4.170 2.287 0.8444 -1.1332 0.4473 16849TIP3 OH2 7120 9.057 10.064 8.909 0.6621 -0.6886 -0.7059 16849TIP3 H1 7121 9.029 10.140 8.857 2.6459 0.3963 -0.2678 16849TIP3 H2 7122 9.109 10.012 8.849 -0.7606 -1.8026 -1.0280 16850TIP3 OH2 7123 10.979 4.412 12.086 0.1330 -0.0667 0.6663 16850TIP3 H1 7124 11.023 4.434 12.168 0.5273 -0.0730 0.4588 16850TIP3 H2 7125 10.950 4.496 12.052 0.3325 -0.0203 0.6086 16851TIP3 OH2 7126 2.233 4.652 10.287 -0.3942 0.3752 0.4168 16851TIP3 H1 7127 2.201 4.734 10.249 -0.0004 0.2776 -0.1315 16851TIP3 H2 7128 2.256 4.675 10.377 3.1858 1.8073 -0.6850 16852TIP3 OH2 7129 7.120 0.611 10.889 0.1126 0.9407 -0.3535 16852TIP3 H1 7130 7.200 0.663 10.897 0.7501 0.0246 -0.6236 16852TIP3 H2 7131 7.092 0.596 10.979 0.1408 1.4330 -0.2648 16853TIP3 OH2 7132 9.578 7.583 9.622 0.3817 0.3789 0.2441 16853TIP3 H1 7133 9.601 7.490 9.625 -1.1204 -0.0348 -0.4053 16853TIP3 H2 7134 9.629 7.622 9.693 2.2880 -0.6269 -0.5103 16854TIP3 OH2 7135 3.082 3.630 0.737 0.0183 -1.1187 -0.2860 16854TIP3 H1 7136 3.000 3.588 0.763 -0.0879 -0.5849 0.2542 16854TIP3 H2 7137 3.111 3.580 0.661 -0.0876 -2.1998 0.3590 16855TIP3 OH2 7138 5.698 1.700 10.142 -0.3186 -0.0620 -0.0160 16855TIP3 H1 7139 5.605 1.706 10.120 -0.3650 -0.1289 0.1628 16855TIP3 H2 7140 5.722 1.610 10.121 0.0603 0.3478 -1.4517 16856TIP3 OH2 7141 6.434 10.028 8.623 -0.1140 -0.2440 0.4162 16856TIP3 H1 7142 6.408 9.946 8.581 -0.4080 -0.0094 0.1330 16856TIP3 H2 7143 6.378 10.033 8.701 0.2956 -0.5835 0.7394 16857TIP3 OH2 7144 4.199 9.034 1.493 0.3530 0.0113 0.0262 16857TIP3 H1 7145 4.236 8.996 1.573 -0.1583 -0.4247 0.0613 16857TIP3 H2 7146 4.262 9.011 1.425 0.3417 -0.4036 0.1496 16858TIP3 OH2 7147 7.829 9.116 9.745 -0.0259 0.5148 0.0209 16858TIP3 H1 7148 7.867 9.039 9.702 -0.7079 0.5282 -0.6254 16858TIP3 H2 7149 7.869 9.117 9.832 1.6381 0.6608 -0.7067 16859TIP3 OH2 7150 9.696 1.114 9.779 0.3760 0.1841 0.2071 16859TIP3 H1 7151 9.772 1.057 9.796 -0.4851 -0.4545 2.3099 16859TIP3 H2 7152 9.698 1.178 9.850 0.4084 1.8282 -1.2297 16860TIP3 OH2 7153 0.618 8.993 4.868 0.2013 -0.4299 0.5610 16860TIP3 H1 7154 0.580 8.931 4.807 2.3513 -0.2374 -1.0905 16860TIP3 H2 7155 0.653 8.939 4.939 1.9547 -1.1685 -0.8080 16861TIP3 OH2 7156 5.787 6.926 9.603 0.4901 0.2609 -0.3423 16861TIP3 H1 7157 5.836 6.870 9.544 -0.8206 -1.6996 0.3090 16861TIP3 H2 7158 5.725 6.973 9.547 1.5802 1.0757 -0.8915 16862TIP3 OH2 7159 3.558 0.410 0.253 0.1178 0.1082 -0.0461 16862TIP3 H1 7160 3.618 0.424 0.327 1.3650 -1.1209 -0.7677 16862TIP3 H2 7161 3.506 0.334 0.279 -1.5952 1.5139 0.8204 16863TIP3 OH2 7162 8.122 10.349 11.550 -0.5771 0.1341 -0.7538 16863TIP3 H1 7163 8.035 10.357 11.509 -1.4445 0.1097 0.9809 16863TIP3 H2 7164 8.108 10.374 11.641 0.6179 -2.5226 0.2862 16864TIP3 OH2 7165 10.163 5.965 13.357 -0.7070 -0.8631 -0.4039 16864TIP3 H1 7166 10.179 6.029 13.425 -1.4989 -0.4594 -0.5883 16864TIP3 H2 7167 10.194 5.882 13.393 1.5925 -0.1856 -0.6684 16865TIP3 OH2 7168 0.129 8.283 11.274 -0.0107 -0.3563 0.6369 16865TIP3 H1 7169 0.221 8.266 11.294 0.5967 1.9710 0.0980 16865TIP3 H2 7170 0.127 8.296 11.179 -1.1545 -1.5588 0.4526 16866TIP3 OH2 7171 2.168 8.428 12.473 -0.5675 0.0533 -0.2873 16866TIP3 H1 7172 2.182 8.474 12.556 -1.5606 1.2823 -0.7781 16866TIP3 H2 7173 2.085 8.381 12.485 -0.1711 -0.6535 -0.2238 16867TIP3 OH2 7174 5.470 0.691 10.485 -0.0268 0.1589 -0.1103 16867TIP3 H1 7175 5.421 0.645 10.417 2.6926 -1.8260 -0.8925 16867TIP3 H2 7176 5.524 0.623 10.526 2.4592 2.2358 0.3141 16868TIP3 OH2 7177 5.131 7.018 9.744 0.4287 0.0240 -0.2405 16868TIP3 H1 7178 5.071 7.092 9.742 -1.9162 -1.7227 0.6196 16868TIP3 H2 7179 5.113 6.970 9.663 0.1620 -0.8629 0.3238 16869TIP3 OH2 7180 8.826 10.246 11.204 0.5504 -0.4132 -0.6158 16869TIP3 H1 7181 8.844 10.340 11.196 0.8400 -0.3915 0.1996 16869TIP3 H2 7182 8.880 10.218 11.278 -1.5943 -0.6499 0.9472 16870TIP3 OH2 7183 5.828 3.016 0.409 0.0358 -0.0779 0.6726 16870TIP3 H1 7184 5.739 3.051 0.407 0.2703 0.4954 -0.0716 16870TIP3 H2 7185 5.816 2.921 0.408 -0.5684 -0.0048 0.4325 16871TIP3 OH2 7186 9.890 2.194 1.094 -0.6716 0.5902 0.2062 16871TIP3 H1 7187 9.845 2.276 1.116 0.5743 1.6142 -0.9079 16871TIP3 H2 7188 9.917 2.206 1.003 1.2510 -0.2543 0.6294 16872TIP3 OH2 7189 10.974 0.327 9.505 0.7314 0.6668 -0.0703 16872TIP3 H1 7190 10.929 0.243 9.497 0.2166 0.8835 0.4636 16872TIP3 H2 7191 10.918 0.379 9.563 0.4627 1.7745 -1.2832 16873TIP3 OH2 7192 11.489 7.414 13.332 0.1826 0.8012 -0.0018 16873TIP3 H1 7193 11.424 7.464 13.283 0.2899 -1.0275 -2.2174 16873TIP3 H2 7194 11.572 7.455 13.311 0.4811 -1.1342 -3.2572 16874TIP3 OH2 7195 10.804 9.863 0.232 0.3467 0.5152 0.1354 16874TIP3 H1 7196 10.731 9.853 0.293 0.6147 -0.1582 0.3476 16874TIP3 H2 7197 10.882 9.863 0.288 0.6052 -0.2787 -0.2149 16875TIP3 OH2 7198 3.184 6.178 1.333 -0.0287 0.0401 -0.4388 16875TIP3 H1 7199 3.217 6.236 1.401 0.0671 0.9029 -1.2005 16875TIP3 H2 7200 3.262 6.149 1.286 0.1380 -2.2975 1.1089 16876TIP3 OH2 7201 1.171 1.861 12.985 0.1647 0.0472 -0.3216 16876TIP3 H1 7202 1.234 1.794 12.958 0.9867 0.8942 -0.5508 16876TIP3 H2 7203 1.101 1.812 13.029 -0.2507 -1.1794 -2.2127 16877TIP3 OH2 7204 8.657 6.970 10.152 -0.2734 0.1473 -0.1250 16877TIP3 H1 7205 8.630 7.003 10.238 0.5442 -0.0732 0.2220 16877TIP3 H2 7206 8.634 7.041 10.091 1.1195 1.2467 0.5667 16878TIP3 OH2 7207 0.275 11.088 10.726 -0.3944 -0.4661 0.5951 16878TIP3 H1 7208 0.273 11.098 10.821 -0.4249 0.6656 0.4917 16878TIP3 H2 7209 0.329 11.011 10.710 1.2766 0.4794 1.4713 16879TIP3 OH2 7210 9.994 1.717 11.878 -0.1048 -0.0005 0.0580 16879TIP3 H1 7211 9.982 1.648 11.943 0.1002 0.4953 0.6411 16879TIP3 H2 7212 9.943 1.790 11.912 -1.2406 -0.2177 -1.1220 16880TIP3 OH2 7213 11.472 5.599 1.760 -0.4045 -0.5299 0.3296 16880TIP3 H1 7214 11.443 5.604 1.851 -1.7254 -1.0134 -0.0382 16880TIP3 H2 7215 11.410 5.538 1.718 -0.0763 -0.0086 -0.9746 16881TIP3 OH2 7216 11.061 2.315 2.203 0.8438 -0.0547 -0.1092 16881TIP3 H1 7217 11.060 2.401 2.161 -0.0511 0.4305 0.8740 16881TIP3 H2 7218 11.143 2.276 2.173 0.2790 0.2796 -2.2373 16882TIP3 OH2 7219 10.307 7.997 11.763 0.2229 -0.4832 0.1238 16882TIP3 H1 7220 10.292 7.921 11.706 -1.9827 0.4111 -0.6045 16882TIP3 H2 7221 10.229 8.002 11.817 -0.5704 2.2418 -1.0680 16883TIP3 OH2 7222 7.668 1.592 3.654 -0.2549 -0.6538 0.0624 16883TIP3 H1 7223 7.751 1.640 3.651 0.5874 -2.0615 0.2054 16883TIP3 H2 7224 7.639 1.588 3.563 -0.0090 -0.4381 -0.0269 16884TIP3 OH2 7225 5.071 3.789 11.015 -0.1756 0.0728 0.1312 16884TIP3 H1 7226 5.153 3.753 11.047 -0.1719 -0.3599 -0.3573 16884TIP3 H2 7227 5.095 3.873 10.976 -0.1287 0.4358 0.9179 16885TIP3 OH2 7228 6.507 3.090 3.838 0.6500 0.0640 0.3632 16885TIP3 H1 7229 6.473 3.113 3.751 0.4205 -0.4407 0.3171 16885TIP3 H2 7230 6.557 3.010 3.824 1.1321 0.3279 0.5888 16886TIP3 OH2 7231 10.459 0.465 8.631 -0.3775 -0.3790 -0.3215 16886TIP3 H1 7232 10.385 0.517 8.600 -0.8395 0.3460 1.8875 16886TIP3 H2 7233 10.424 0.376 8.638 -0.7663 -0.2160 -0.1902 16887TIP3 OH2 7234 7.542 11.467 2.708 0.4706 -0.2766 0.5765 16887TIP3 H1 7235 7.630 11.485 2.743 1.8194 -0.6965 -2.3086 16887TIP3 H2 7236 7.521 11.380 2.741 0.2131 0.5823 2.8668 16888TIP3 OH2 7237 8.807 8.159 9.744 0.5259 0.0402 -0.2973 16888TIP3 H1 7238 8.871 8.214 9.700 0.5035 -0.2075 -0.6472 16888TIP3 H2 7239 8.728 8.212 9.747 0.6391 0.2026 -0.2119 16889TIP3 OH2 7240 7.636 11.322 9.873 -0.7052 -0.1698 0.3637 16889TIP3 H1 7241 7.559 11.276 9.908 -1.5565 0.7804 -0.1902 16889TIP3 H2 7242 7.600 11.379 9.805 0.4852 0.3969 0.1937 16890TIP3 OH2 7243 6.481 2.276 1.388 -0.3135 -0.1055 0.0640 16890TIP3 H1 7244 6.393 2.313 1.398 0.2610 0.7317 2.6596 16890TIP3 H2 7245 6.467 2.192 1.344 -2.4184 -0.1063 0.6318 16891TIP3 OH2 7246 6.477 11.046 10.627 -0.0987 0.1940 0.1975 16891TIP3 H1 7247 6.429 10.999 10.694 0.1752 2.8028 2.3912 16891TIP3 H2 7248 6.567 11.015 10.634 -0.3373 -0.5409 0.0529 16892TIP3 OH2 7249 5.414 5.795 9.480 0.3355 -0.1061 -0.7206 16892TIP3 H1 7250 5.358 5.739 9.427 -1.1016 -0.7911 1.4161 16892TIP3 H2 7251 5.357 5.830 9.548 1.7013 2.2085 -0.6376 16893TIP3 OH2 7252 1.509 8.695 0.351 0.3236 0.1471 -0.1424 16893TIP3 H1 7253 1.558 8.731 0.277 0.4196 -0.7751 -0.5368 16893TIP3 H2 7254 1.458 8.623 0.314 1.0719 -0.9254 0.8554 16894TIP3 OH2 7255 10.968 9.036 1.705 -0.1217 -0.1668 -0.1693 16894TIP3 H1 7256 10.949 8.953 1.661 -0.4552 0.1385 -0.6148 16894TIP3 H2 7257 10.921 9.031 1.788 0.9202 -0.9555 0.3867 16895TIP3 OH2 7258 6.555 1.927 10.539 -0.3866 0.0167 0.1344 16895TIP3 H1 7259 6.530 1.882 10.458 0.0277 -1.7672 0.9377 16895TIP3 H2 7260 6.619 1.992 10.511 -0.3617 -0.4675 -1.0089 16896TIP3 OH2 7261 3.641 7.149 3.012 -0.4167 0.2735 0.3604 16896TIP3 H1 7262 3.661 7.070 2.962 0.1367 2.1059 -2.5712 16896TIP3 H2 7263 3.703 7.149 3.085 0.7107 -1.1559 -0.5641 16897TIP3 OH2 7264 7.422 1.791 0.365 -0.4613 -0.5000 0.6750 16897TIP3 H1 7265 7.480 1.717 0.348 -0.3878 -0.2779 -0.0770 16897TIP3 H2 7266 7.339 1.751 0.392 -0.4151 -0.8575 0.2968 16898TIP3 OH2 7267 10.193 3.270 12.732 -0.4790 -0.4076 0.6987 16898TIP3 H1 7268 10.178 3.178 12.711 0.2269 -0.8345 1.9665 16898TIP3 H2 7269 10.232 3.269 12.820 3.7082 0.7829 -0.9108 16899TIP3 OH2 7270 2.815 5.080 0.820 -0.6492 -0.1509 0.1709 16899TIP3 H1 7271 2.851 5.101 0.906 0.3254 -0.1706 -0.2209 16899TIP3 H2 7272 2.785 5.164 0.785 -0.1153 0.0253 0.1205 16900TIP3 OH2 7273 8.419 8.549 10.165 -0.6526 0.5984 0.3133 16900TIP3 H1 7274 8.396 8.635 10.199 -3.2498 0.8130 -1.6970 16900TIP3 H2 7275 8.335 8.508 10.143 0.6195 -1.4556 -1.0955 16901TIP3 OH2 7276 3.630 2.220 10.607 -0.3064 -0.3921 0.4230 16901TIP3 H1 7277 3.703 2.181 10.558 -0.0774 -0.4543 0.8137 16901TIP3 H2 7278 3.576 2.145 10.631 -0.4813 -0.3500 0.1687 16902TIP3 OH2 7279 7.944 2.943 2.315 0.4445 0.5654 -0.6532 16902TIP3 H1 7280 7.876 3.011 2.309 -0.3403 -0.1179 0.2731 16902TIP3 H2 7281 8.022 2.985 2.280 -0.0371 1.9392 -0.1507 16903TIP3 OH2 7282 7.603 5.139 12.909 -0.3690 -0.4122 -0.0668 16903TIP3 H1 7283 7.547 5.062 12.903 0.6523 -1.0655 -2.7232 16903TIP3 H2 7284 7.550 5.209 12.871 -1.0659 0.1351 1.7869 16904TIP3 OH2 7285 7.598 1.380 8.709 0.3051 -0.6665 0.4807 16904TIP3 H1 7286 7.589 1.414 8.620 4.1109 -0.0595 0.1863 16904TIP3 H2 7287 7.611 1.286 8.697 -0.1743 -0.7409 0.5095 16905TIP3 OH2 7288 5.901 0.327 12.193 0.3531 0.1499 0.5088 16905TIP3 H1 7289 5.866 0.264 12.256 1.3537 -0.2596 0.6761 16905TIP3 H2 7290 5.995 0.309 12.191 0.4799 0.8385 -0.3439 16906TIP3 OH2 7291 2.008 8.067 10.422 0.0883 -0.2303 0.0959 16906TIP3 H1 7292 1.941 8.091 10.486 -0.9844 1.7682 -1.6413 16906TIP3 H2 7293 2.089 8.106 10.455 -0.3382 0.3329 0.4811 16907TIP3 OH2 7294 0.942 1.556 3.613 -0.2569 0.6438 -0.5109 16907TIP3 H1 7295 0.970 1.646 3.633 -2.7516 0.7636 3.3233 16907TIP3 H2 7296 0.849 1.565 3.590 -1.0529 -1.0353 1.7710 16908TIP3 OH2 7297 3.577 6.908 12.929 0.8943 0.8533 -0.1299 16908TIP3 H1 7298 3.568 6.877 12.839 -1.2884 1.4899 -0.1844 16908TIP3 H2 7299 3.514 6.980 12.937 -1.6741 -1.4114 2.8499 16909TIP3 OH2 7300 3.289 4.379 8.982 0.0283 0.0447 0.5710 16909TIP3 H1 7301 3.317 4.377 8.891 2.0986 -2.2619 1.1560 16909TIP3 H2 7302 3.334 4.454 9.020 -1.2004 1.2913 -0.3352 16910TIP3 OH2 7303 0.620 0.643 10.183 0.1285 -0.2024 -0.7331 16910TIP3 H1 7304 0.553 0.595 10.231 0.5443 -0.3171 -0.2472 16910TIP3 H2 7305 0.703 0.611 10.220 0.4359 0.2224 -1.0425 16911TIP3 OH2 7306 7.984 7.648 0.089 0.3425 0.5885 -1.0223 16911TIP3 H1 7307 7.894 7.655 0.057 -0.3551 -1.3118 0.3522 16911TIP3 H2 7308 7.978 7.597 0.170 2.7438 -0.3974 -1.3571 16912TIP3 OH2 7309 7.449 7.282 12.515 0.2475 -0.2265 -0.4585 16912TIP3 H1 7310 7.544 7.292 12.507 0.1788 0.3104 -0.6760 16912TIP3 H2 7311 7.437 7.219 12.585 0.7404 1.3450 1.1015 16913TIP3 OH2 7312 5.931 1.865 1.070 -0.1794 0.1780 0.3212 16913TIP3 H1 7313 5.915 1.815 0.990 -1.2697 1.0699 -0.0285 16913TIP3 H2 7314 5.845 1.880 1.108 0.2185 0.8720 0.9957 16914TIP3 OH2 7315 2.082 3.193 12.410 -0.2726 0.5891 -0.5437 16914TIP3 H1 7316 2.113 3.169 12.323 0.8636 -0.5480 0.1449 16914TIP3 H2 7317 2.054 3.284 12.401 0.6648 0.7764 -1.8815 16915TIP3 OH2 7318 8.810 2.657 11.356 0.4341 0.2790 0.2158 16915TIP3 H1 7319 8.814 2.609 11.273 -0.3280 0.8991 -0.1954 16915TIP3 H2 7320 8.763 2.599 11.415 -0.9163 0.6814 -0.4190 16916TIP3 OH2 7321 8.538 6.859 0.240 0.8862 0.1365 -0.0216 16916TIP3 H1 7322 8.473 6.852 0.310 0.0798 0.6123 -0.6978 16916TIP3 H2 7323 8.601 6.923 0.272 -0.5445 1.8771 -0.4976 16917TIP3 OH2 7324 4.315 0.354 12.812 0.0916 0.2812 0.0673 16917TIP3 H1 7325 4.324 0.359 12.717 0.5545 -2.1196 -0.0722 16917TIP3 H2 7326 4.266 0.432 12.836 0.8538 1.4723 -2.0135 16918TIP3 OH2 7327 8.467 9.065 4.991 -0.5295 -0.2838 0.5087 16918TIP3 H1 7328 8.429 9.012 5.061 0.5398 0.0042 1.3412 16918TIP3 H2 7329 8.558 9.035 4.986 -0.6747 -0.5386 -1.0086 16919TIP3 OH2 7330 6.239 8.692 10.444 -0.6161 0.4662 0.1322 16919TIP3 H1 7331 6.203 8.779 10.430 -0.9815 0.1308 -1.1139 16919TIP3 H2 7332 6.334 8.704 10.437 -0.6899 0.1922 -4.2180 16920TIP3 OH2 7333 4.289 0.917 10.026 0.8347 0.4767 0.0075 16920TIP3 H1 7334 4.351 0.910 9.954 0.1332 1.1534 -0.6789 16920TIP3 H2 7335 4.283 0.828 10.061 0.4209 -0.0928 -1.4353 16921TIP3 OH2 7336 11.313 6.232 11.049 0.7990 -0.3565 0.3660 16921TIP3 H1 7337 11.257 6.215 11.124 -0.9001 -1.1294 -1.0048 16921TIP3 H2 7338 11.378 6.294 11.081 -0.7221 0.4245 2.1047 16922TIP3 OH2 7339 6.055 3.249 8.934 -0.5027 0.7760 0.0814 16922TIP3 H1 7340 6.002 3.183 8.891 -0.7808 -1.7579 3.8776 16922TIP3 H2 7341 6.013 3.332 8.912 -1.1761 -0.3486 -3.4269 16923TIP3 OH2 7342 7.007 11.434 1.143 0.1308 -0.3341 0.2924 16923TIP3 H1 7343 6.947 11.477 1.082 -1.0286 0.5739 1.9786 16923TIP3 H2 7344 7.076 11.499 1.157 -0.5616 0.2236 1.2880 16924TIP3 OH2 7345 7.728 7.946 11.942 0.4060 -0.0606 0.2834 16924TIP3 H1 7346 7.642 7.910 11.917 0.2352 0.7607 -0.3728 16924TIP3 H2 7347 7.787 7.915 11.874 0.3415 0.5226 -0.0481 16925TIP3 OH2 7348 10.032 4.419 9.811 -0.4242 -0.2160 0.2495 16925TIP3 H1 7349 10.098 4.419 9.881 0.5240 -0.5276 -0.6240 16925TIP3 H2 7350 10.010 4.511 9.799 -0.6167 -0.1597 0.9649 16926TIP3 OH2 7351 9.453 2.751 13.341 0.1462 -0.3473 -0.1948 16926TIP3 H1 7352 9.454 2.789 13.429 -0.6282 -0.4723 -0.1249 16926TIP3 H2 7353 9.386 2.683 13.345 2.3527 -2.6657 0.0696 16927TIP3 OH2 7354 7.172 9.659 12.947 -0.0612 -0.2191 0.0217 16927TIP3 H1 7355 7.102 9.678 12.885 0.4957 0.7549 -0.3402 16927TIP3 H2 7356 7.158 9.568 12.972 -1.9216 0.1722 0.5792 16928TIP3 OH2 7357 8.123 7.791 10.919 -0.0160 -0.8105 -0.7252 16928TIP3 H1 7358 8.053 7.737 10.956 -1.0211 0.7632 -0.2467 16928TIP3 H2 7359 8.112 7.782 10.824 -1.1259 -0.2951 -0.6634 16929TIP3 OH2 7360 10.982 4.071 9.274 0.1178 -0.1994 0.9318 16929TIP3 H1 7361 11.067 4.111 9.257 -1.3081 2.2049 -1.4309 16929TIP3 H2 7362 11.002 3.981 9.297 3.2741 0.2591 0.4812 16930TIP3 OH2 7363 5.155 0.111 8.187 0.5453 0.0597 -0.8718 16930TIP3 H1 7364 5.127 0.201 8.205 0.0005 -0.4648 1.1274 16930TIP3 H2 7365 5.239 0.102 8.233 -0.5321 -1.1200 0.9776 16931TIP3 OH2 7366 0.442 2.422 0.684 0.3324 -0.1710 0.5540 16931TIP3 H1 7367 0.458 2.472 0.764 -0.4154 -2.1571 2.0186 16931TIP3 H2 7368 0.497 2.344 0.692 -0.3787 -0.8104 -0.4807 16932TIP3 OH2 7369 5.415 5.214 9.680 0.1845 -0.3261 0.2652 16932TIP3 H1 7370 5.499 5.249 9.652 0.0219 0.2724 0.5176 16932TIP3 H2 7371 5.375 5.179 9.599 0.2537 0.2656 -0.0289 16933TIP3 OH2 7372 5.275 7.264 8.239 -0.4358 -0.2471 0.4843 16933TIP3 H1 7373 5.256 7.194 8.301 0.0694 -1.6975 -0.9439 16933TIP3 H2 7374 5.285 7.220 8.155 -0.5801 1.6059 -0.5567 16934TIP3 OH2 7375 4.186 4.856 12.286 0.2354 -0.3225 -0.1918 16934TIP3 H1 7376 4.247 4.889 12.220 0.7620 -2.3172 -0.7882 16934TIP3 H2 7377 4.233 4.866 12.369 1.6162 -2.1098 -0.6735 16935TIP3 OH2 7378 10.251 4.981 0.191 0.3537 -0.1199 0.3943 16935TIP3 H1 7379 10.215 4.895 0.169 0.7214 -0.4026 0.8660 16935TIP3 H2 7380 10.312 4.964 0.263 0.2959 0.5607 0.6191 16936TIP3 OH2 7381 10.318 8.994 2.382 -0.3493 0.1283 0.3466 16936TIP3 H1 7382 10.239 8.973 2.432 -0.6216 -0.3206 -0.2481 16936TIP3 H2 7383 10.290 9.063 2.322 -0.3694 -0.2129 -0.0439 16937TIP3 OH2 7384 11.213 10.388 3.388 0.6159 -0.1490 -0.0184 16937TIP3 H1 7385 11.187 10.296 3.395 2.9471 -0.9331 -0.6333 16937TIP3 H2 7386 11.170 10.430 3.462 -1.0350 -1.5742 -0.0827 16938TIP3 OH2 7387 0.453 11.263 12.432 0.2280 0.2158 0.0719 16938TIP3 H1 7388 0.429 11.182 12.477 2.4424 -0.0332 0.9525 16938TIP3 H2 7389 0.385 11.326 12.457 -0.5982 -0.9032 0.7537 16939TIP3 OH2 7390 10.878 8.481 1.000 -0.8729 -0.2370 -0.3441 16939TIP3 H1 7391 10.955 8.478 1.056 1.5804 1.8284 -3.2384 16939TIP3 H2 7392 10.878 8.397 0.955 0.3769 0.0838 -1.0072 16940TIP3 OH2 7393 10.637 0.982 12.429 0.4471 -0.7048 0.7265 16940TIP3 H1 7394 10.587 0.930 12.493 -1.3773 -0.7241 -0.6298 16940TIP3 H2 7395 10.612 1.072 12.447 0.2005 -0.6819 0.2881 16941TIP3 OH2 7396 7.887 8.650 1.861 0.6781 0.0761 0.0992 16941TIP3 H1 7397 7.955 8.607 1.809 -0.2361 -0.3214 -0.8030 16941TIP3 H2 7398 7.833 8.697 1.797 0.9397 1.6075 0.9386 16942TIP3 OH2 7399 6.342 0.280 10.308 -0.1195 -0.2508 0.6977 16942TIP3 H1 7400 6.321 0.213 10.373 -0.9977 -0.4442 0.2393 16942TIP3 H2 7401 6.426 0.254 10.272 0.5392 0.0355 1.9698 16943TIP3 OH2 7402 0.901 11.061 9.281 -0.2100 -0.0493 -0.1440 16943TIP3 H1 7403 0.994 11.057 9.261 -0.5632 -1.8498 -1.7743 16943TIP3 H2 7404 0.893 11.023 9.368 0.3456 -3.0826 -1.2932 16944TIP3 OH2 7405 10.917 11.024 1.108 0.8655 -0.1403 -0.1140 16944TIP3 H1 7406 10.832 10.981 1.099 0.6133 0.4311 -0.5173 16944TIP3 H2 7407 10.905 11.111 1.069 2.0358 -0.5961 -1.6420 16945TIP3 OH2 7408 2.237 6.305 12.248 -0.4808 -0.0779 -0.5640 16945TIP3 H1 7409 2.178 6.379 12.234 -0.5974 -0.3092 -1.3284 16945TIP3 H2 7410 2.315 6.326 12.198 -0.1629 -0.0702 -0.0710 16946TIP3 OH2 7411 1.713 3.766 9.315 -0.0736 -0.2042 0.2579 16946TIP3 H1 7412 1.780 3.711 9.274 0.8796 -0.1242 1.6427 16946TIP3 H2 7413 1.633 3.713 9.310 0.5637 -1.2231 0.5039 16947TIP3 OH2 7414 10.042 5.449 10.290 -0.1545 0.4533 -0.4673 16947TIP3 H1 7415 10.062 5.357 10.276 -0.8811 0.1921 0.1832 16947TIP3 H2 7416 9.963 5.450 10.343 0.4887 1.4338 0.5300 16948TIP3 OH2 7417 0.602 11.460 9.737 -0.4163 0.2664 0.0295 16948TIP3 H1 7418 0.526 11.507 9.771 1.2909 2.9704 0.5001 16948TIP3 H2 7419 0.639 11.416 9.814 -0.7715 0.0316 0.0684 16949TIP3 OH2 7420 5.956 9.219 11.040 0.5219 -0.1149 0.1039 16949TIP3 H1 7421 5.925 9.205 11.130 -0.8182 -0.6174 -0.4072 16949TIP3 H2 7422 5.876 9.223 10.988 1.1783 1.9177 -0.8554 16950TIP3 OH2 7423 7.462 9.094 9.583 0.0929 0.6665 -0.1047 16950TIP3 H1 7424 7.448 9.175 9.534 0.9926 0.7776 -0.1845 16950TIP3 H2 7425 7.448 9.118 9.674 0.3770 0.9225 -0.1269 16951TIP3 OH2 7426 10.254 2.918 12.455 0.1115 0.0169 -0.4663 16951TIP3 H1 7427 10.186 2.891 12.516 -0.7037 -1.3620 -1.9205 16951TIP3 H2 7428 10.207 2.942 12.375 1.0445 2.8642 -0.2974 16952TIP3 OH2 7429 1.987 5.190 10.190 0.0748 -0.2030 0.2542 16952TIP3 H1 7430 1.926 5.256 10.222 -1.2489 -0.3783 -1.6761 16952TIP3 H2 7431 1.931 5.114 10.171 1.0578 -0.7359 -0.5737 16953TIP3 OH2 7432 3.930 8.748 11.182 -0.2487 -0.3843 0.0497 16953TIP3 H1 7433 4.002 8.702 11.224 -0.5424 -0.6792 0.2355 16953TIP3 H2 7434 3.937 8.839 11.213 0.2634 -0.3275 -0.2303 16954TIP3 OH2 7435 8.471 11.493 0.326 0.0645 0.1391 0.1559 16954TIP3 H1 7436 8.424 11.434 0.385 0.7041 0.8615 1.4197 16954TIP3 H2 7437 8.422 11.576 0.331 0.3786 0.3360 0.0148 16955TIP3 OH2 7438 2.151 10.673 10.119 -0.3049 0.0289 -0.4771 16955TIP3 H1 7439 2.209 10.749 10.128 -0.6874 0.3024 -0.3031 16955TIP3 H2 7440 2.097 10.693 10.042 0.8957 -0.9380 -1.6287 16956TIP3 OH2 7441 3.474 4.547 11.397 -0.1266 -0.2213 0.0977 16956TIP3 H1 7442 3.544 4.612 11.408 0.0188 -0.5061 0.8659 16956TIP3 H2 7443 3.510 4.467 11.435 -0.1590 -0.8703 -1.1625 16957TIP3 OH2 7444 5.973 8.867 9.048 -0.0527 -0.1822 0.2000 16957TIP3 H1 7445 6.035 8.801 9.015 0.1754 -0.3049 0.8484 16957TIP3 H2 7446 5.931 8.824 9.122 -0.3312 0.1931 0.2588 16958TIP3 OH2 7447 3.764 9.054 11.115 0.0394 0.7571 -0.1921 16958TIP3 H1 7448 3.684 9.105 11.101 -1.1986 -1.4489 -1.8117 16958TIP3 H2 7449 3.773 9.049 11.210 -0.8663 2.3267 0.0081 16959TIP3 OH2 7450 6.078 0.191 11.363 -0.3188 0.2755 -0.1256 16959TIP3 H1 7451 6.122 0.107 11.354 0.4240 0.7536 -1.0880 16959TIP3 H2 7452 6.048 0.193 11.454 -2.5138 -2.0636 -0.6620 16960TIP3 OH2 7453 4.595 8.761 12.519 -0.0028 0.1178 -0.4794 16960TIP3 H1 7454 4.603 8.679 12.470 1.8536 -0.2313 0.3151 16960TIP3 H2 7455 4.549 8.737 12.599 2.2676 -0.6450 0.6776 16961TIP3 OH2 7456 1.976 5.168 1.534 0.5688 -0.3214 0.6619 16961TIP3 H1 7457 2.007 5.218 1.458 0.1890 -0.0235 0.7035 16961TIP3 H2 7458 2.026 5.086 1.531 -0.1764 -0.7522 -0.4936 16962TIP3 OH2 7459 6.298 7.830 11.190 -0.2116 -0.1371 -1.3024 16962TIP3 H1 7460 6.266 7.910 11.148 -0.3508 0.1563 -0.6600 16962TIP3 H2 7461 6.255 7.759 11.142 -0.8217 0.2104 -1.2799 16963TIP3 OH2 7462 10.847 0.921 9.300 -0.8420 -0.2699 -0.5782 16963TIP3 H1 7463 10.760 0.957 9.282 0.5323 2.5179 -2.3965 16963TIP3 H2 7464 10.896 0.937 9.220 1.4869 -1.3442 0.5549 16964TIP3 OH2 7465 10.685 2.349 10.260 -0.2040 0.2353 0.6303 16964TIP3 H1 7466 10.645 2.330 10.345 2.9064 -0.8746 2.0033 16964TIP3 H2 7467 10.763 2.294 10.257 1.3354 2.2965 -1.7300 16965TIP3 OH2 7468 1.942 5.371 9.849 0.0914 -0.5441 0.3566 16965TIP3 H1 7469 1.850 5.385 9.827 0.3592 0.2901 -0.3189 16965TIP3 H2 7470 1.952 5.276 9.853 -0.5312 -0.6804 -0.8108 16966TIP3 OH2 7471 4.616 8.300 12.199 -0.5346 -0.0163 0.0674 16966TIP3 H1 7472 4.675 8.231 12.167 0.4286 0.3990 0.8663 16966TIP3 H2 7473 4.547 8.305 12.134 1.2261 0.6780 -1.8607 16967TIP3 OH2 7474 9.006 10.935 1.078 0.4514 -0.2169 0.3095 16967TIP3 H1 7475 8.918 10.965 1.101 -0.0032 -0.6671 -0.7987 16967TIP3 H2 7476 9.049 10.923 1.163 -1.1611 -1.7860 0.9863 16968TIP3 OH2 7477 0.225 1.317 9.756 -0.4651 -0.2329 0.3899 16968TIP3 H1 7478 0.233 1.273 9.671 -3.6901 0.2780 -0.3029 16968TIP3 H2 7479 0.239 1.248 9.821 0.6768 -0.9200 -0.5398 16969TIP3 OH2 7480 10.840 11.274 1.066 0.0362 0.4528 0.9009 16969TIP3 H1 7481 10.772 11.276 1.134 -2.2918 -1.1883 -1.1737 16969TIP3 H2 7482 10.795 11.308 0.987 1.7247 -0.4154 -0.4926 16970TIP3 OH2 7483 10.036 8.672 0.211 0.1620 0.4384 0.0399 16970TIP3 H1 7484 9.981 8.736 0.256 -0.0550 -0.2195 0.7385 16970TIP3 H2 7485 10.000 8.587 0.237 -0.6372 0.0166 -2.2061 16971TIP3 OH2 7486 0.610 0.237 1.176 0.0125 0.5462 0.3161 16971TIP3 H1 7487 0.518 0.224 1.198 -0.2419 0.8649 -0.5199 16971TIP3 H2 7488 0.609 0.273 1.088 0.9635 -0.0850 0.0232 16972TIP3 OH2 7489 11.237 3.584 12.046 0.5467 0.1516 -0.1779 16972TIP3 H1 7490 11.328 3.575 12.017 0.2620 -0.2359 -0.9825 16972TIP3 H2 7491 11.237 3.551 12.136 0.8417 -1.7522 -0.8283 16973TIP3 OH2 7492 11.391 8.933 11.047 0.0112 0.5271 -0.2840 16973TIP3 H1 7493 11.431 8.893 11.124 -1.0144 0.0902 0.0445 16973TIP3 H2 7494 11.384 8.861 10.984 -2.3479 -0.0113 0.5078 16974TIP3 OH2 7495 1.725 8.679 12.975 -0.3529 -0.2237 0.1370 16974TIP3 H1 7496 1.800 8.731 13.006 -0.4754 0.0267 0.0205 16974TIP3 H2 7497 1.737 8.593 13.014 0.0490 -0.2125 0.0428 16975TIP3 OH2 7498 2.696 9.963 1.555 0.3411 -0.8237 -0.2831 16975TIP3 H1 7499 2.649 9.997 1.631 0.4009 -1.6025 0.1085 16975TIP3 H2 7500 2.629 9.951 1.489 0.2693 -0.2604 -0.3202 16976TIP3 OH2 7501 0.016 10.231 11.143 -0.7714 0.1316 0.0358 16976TIP3 H1 7502 0.086 10.215 11.206 -1.8206 -2.1607 0.7126 16976TIP3 H2 7503 -0.017 10.144 11.120 -4.2332 1.0756 0.7346 16977TIP3 OH2 7504 10.272 2.123 13.443 -0.3019 0.1847 -0.2368 16977TIP3 H1 7505 10.309 2.190 13.384 -0.6581 -0.6964 -1.4994 16977TIP3 H2 7506 10.244 2.053 13.385 -1.6077 -0.2905 0.9240 16978TIP3 OH2 7507 11.039 7.906 4.355 0.3262 0.1607 0.4839 16978TIP3 H1 7508 11.101 7.879 4.423 0.0676 -0.3614 0.5147 16978TIP3 H2 7509 11.032 7.830 4.298 0.2005 0.4431 0.1191 16979TIP3 OH2 7510 8.366 4.665 9.453 0.5234 -0.0762 0.1834 16979TIP3 H1 7511 8.367 4.731 9.383 0.2035 1.5094 1.6272 16979TIP3 H2 7512 8.281 4.623 9.444 0.6580 -0.1987 -0.6492 16980TIP3 OH2 7513 9.859 10.192 12.255 0.0054 0.4763 -0.0371 16980TIP3 H1 7514 9.919 10.232 12.319 -0.7181 2.4745 -0.5223 16980TIP3 H2 7515 9.892 10.220 12.170 0.0323 -0.8392 -0.4800 16981TIP3 OH2 7516 0.042 5.166 10.169 -0.1602 0.2188 -0.6003 16981TIP3 H1 7517 0.063 5.229 10.100 0.5042 0.1630 -0.4526 16981TIP3 H2 7518 0.099 5.092 10.153 -1.2195 -0.5315 -1.0044 16982TIP3 OH2 7519 11.483 10.895 10.533 0.6936 -0.1334 -0.2134 16982TIP3 H1 7520 11.467 10.838 10.608 1.3293 0.7144 0.5884 16982TIP3 H2 7521 11.562 10.944 10.555 0.1046 1.1583 -0.8033 16983TIP3 OH2 7522 10.817 10.621 10.603 -0.6929 0.1842 -0.0200 16983TIP3 H1 7523 10.843 10.600 10.513 -0.6509 0.1302 0.0051 16983TIP3 H2 7524 10.893 10.598 10.657 -1.3587 -1.5332 0.2498 16984TIP3 OH2 7525 3.681 0.820 11.782 -0.0023 0.4169 -0.0116 16984TIP3 H1 7526 3.669 0.786 11.693 1.8811 0.4660 -0.3227 16984TIP3 H2 7527 3.754 0.881 11.775 0.6942 -0.1645 1.7224 16985TIP3 OH2 7528 3.033 4.770 12.551 0.3057 0.6247 -0.3276 16985TIP3 H1 7529 2.996 4.726 12.627 0.3343 0.4759 -0.3985 16985TIP3 H2 7530 3.122 4.734 12.543 0.2926 0.6179 -0.4487 16986TIP3 OH2 7531 5.506 2.367 10.204 0.1237 0.3562 -0.2743 16986TIP3 H1 7532 5.487 2.453 10.166 0.0372 0.9196 0.9994 16986TIP3 H2 7533 5.433 2.352 10.265 1.4859 0.5978 1.4900 16987TIP3 OH2 7534 1.814 0.663 12.785 0.4279 -0.3908 0.2496 16987TIP3 H1 7535 1.807 0.643 12.692 -0.5942 -0.0291 0.2342 16987TIP3 H2 7536 1.858 0.587 12.824 -2.5356 -2.3350 0.0770 16988TIP3 OH2 7537 7.736 4.748 10.908 -0.7168 -0.7704 0.0443 16988TIP3 H1 7538 7.828 4.775 10.916 -1.0201 0.2239 0.2367 16988TIP3 H2 7539 7.719 4.699 10.989 -0.1652 -1.5781 -0.3103 16989TIP3 OH2 7540 1.907 6.128 1.108 -0.1481 -0.0639 -0.3536 16989TIP3 H1 7541 1.929 6.166 1.023 -2.9691 -0.1934 -1.2738 16989TIP3 H2 7542 1.906 6.034 1.093 0.9032 -0.1927 0.2900 16990TIP3 OH2 7543 0.819 9.961 1.137 0.4407 0.1942 0.4371 16990TIP3 H1 7544 0.781 9.883 1.097 1.0712 0.0966 0.0141 16990TIP3 H2 7545 0.904 9.971 1.094 1.1561 0.0689 1.7640 16991TIP3 OH2 7546 9.887 1.945 11.368 0.1381 0.3584 -0.0067 16991TIP3 H1 7547 9.892 1.932 11.273 -0.9167 0.7643 -0.1310 16991TIP3 H2 7548 9.863 2.038 11.377 -0.2199 0.2048 0.6435 16992TIP3 OH2 7549 4.807 6.724 4.097 0.0036 -0.5255 0.5618 16992TIP3 H1 7550 4.771 6.670 4.167 -0.4364 0.0821 0.8157 16992TIP3 H2 7551 4.901 6.707 4.099 -0.0649 -0.8671 0.9878 16993TIP3 OH2 7552 1.055 4.809 0.351 -0.0100 -0.6854 -0.1650 16993TIP3 H1 7553 1.045 4.891 0.398 0.2746 -1.1303 0.6814 16993TIP3 H2 7554 1.035 4.831 0.260 1.7268 0.7094 -0.2690 16994TIP3 OH2 7555 6.427 11.480 9.943 0.4336 0.2252 -0.0823 16994TIP3 H1 7556 6.386 11.547 9.998 -1.1996 0.2809 -1.2815 16994TIP3 H2 7557 6.356 11.448 9.888 1.2355 -2.3381 0.2646 16995TIP3 OH2 7558 0.795 0.319 10.078 0.5835 0.0254 0.0262 16995TIP3 H1 7559 0.740 0.381 10.030 0.7593 -0.6022 -1.0191 16995TIP3 H2 7560 0.881 0.328 10.037 1.1379 0.5753 1.2559 16996TIP3 OH2 7561 3.509 0.171 11.131 -0.1140 -0.5087 0.0230 16996TIP3 H1 7562 3.571 0.180 11.204 -0.2853 1.3678 0.0011 16996TIP3 H2 7563 3.557 0.124 11.063 1.1005 0.3619 0.2490 16997TIP3 OH2 7564 0.151 3.247 10.831 0.3157 0.2758 0.2265 16997TIP3 H1 7565 0.062 3.252 10.865 0.6250 1.0030 0.9881 16997TIP3 H2 7566 0.194 3.325 10.866 1.4304 -0.3990 0.4119 16998TIP3 OH2 7567 1.028 8.467 13.059 -0.4592 0.1869 0.0513 16998TIP3 H1 7568 1.046 8.397 13.122 0.7189 0.3987 -0.0386 16998TIP3 H2 7569 1.063 8.435 12.976 2.0595 1.6960 0.4201 16999TIP3 OH2 7570 4.611 10.434 0.311 0.4688 0.4713 0.2202 16999TIP3 H1 7571 4.662 10.364 0.352 1.5681 0.6229 -0.8130 16999TIP3 H2 7572 4.537 10.389 0.270 0.6035 0.0537 0.4259 17000TIP3 OH2 7573 2.434 6.554 13.244 0.1882 -0.2034 -0.1562 17000TIP3 H1 7574 2.525 6.584 13.239 0.2237 -0.3600 -0.4726 17000TIP3 H2 7575 2.412 6.558 13.337 0.1056 1.0838 -0.2062 17001TIP3 OH2 7576 9.263 0.295 11.845 0.4947 0.4415 0.1900 17001TIP3 H1 7577 9.246 0.219 11.789 -0.0070 0.6476 0.0513 17001TIP3 H2 7578 9.187 0.351 11.832 0.3467 0.4762 1.1208 17002TIP3 OH2 7579 3.935 2.500 1.039 -0.4741 0.2679 0.0553 17002TIP3 H1 7580 3.842 2.519 1.050 -0.4697 0.9574 -0.9295 17002TIP3 H2 7581 3.979 2.560 1.099 -0.6071 1.2060 -0.7452 17003TIP3 OH2 7582 2.431 10.283 0.266 0.1919 -0.0148 0.0096 17003TIP3 H1 7583 2.438 10.192 0.235 -2.4117 0.0323 -0.9554 17003TIP3 H2 7584 2.405 10.276 0.358 -0.0476 -0.2516 -0.0762 17004TIP3 OH2 7585 5.930 5.585 0.172 -0.6594 -0.3572 0.1316 17004TIP3 H1 7586 5.925 5.663 0.228 -2.9631 0.4288 -1.0277 17004TIP3 H2 7587 6.024 5.574 0.154 -0.0077 0.2887 2.7886 17005TIP3 OH2 7588 4.430 10.306 1.978 0.8555 0.4517 -0.6369 17005TIP3 H1 7589 4.455 10.232 1.923 0.4147 0.1263 -0.4069 17005TIP3 H2 7590 4.397 10.266 2.059 0.0668 0.8785 -0.7360 17006TIP3 OH2 7591 5.406 11.394 2.774 -0.0322 -0.3536 0.2134 17006TIP3 H1 7592 5.463 11.370 2.847 2.5448 1.0079 -1.1773 17006TIP3 H2 7593 5.356 11.469 2.806 2.6384 1.6479 0.0625 17007TIP3 OH2 7594 7.212 4.790 11.181 0.2277 0.1191 0.5440 17007TIP3 H1 7595 7.149 4.720 11.197 1.3098 -0.8510 0.7025 17007TIP3 H2 7596 7.161 4.870 11.186 -1.0667 -0.6604 0.2626 17008TIP3 OH2 7597 0.859 10.199 11.016 -0.5132 0.5766 -0.1041 17008TIP3 H1 7598 0.913 10.121 11.022 0.8263 1.4431 -0.4823 17008TIP3 H2 7599 0.808 10.187 10.936 -0.7213 -0.1354 0.1241 17009TIP3 OH2 7600 6.688 1.726 10.660 -0.0419 0.0943 -0.4908 17009TIP3 H1 7601 6.652 1.800 10.613 2.9404 2.1904 0.2189 17009TIP3 H2 7602 6.674 1.747 10.753 0.0784 -0.6776 -0.2868 17010TIP3 OH2 7603 10.790 5.556 13.457 0.3156 -0.6342 -0.1449 17010TIP3 H1 7604 10.728 5.489 13.428 0.3663 -1.0051 0.5775 17010TIP3 H2 7605 10.814 5.530 13.546 2.8084 -1.4561 -0.9848 17011TIP3 OH2 7606 3.189 0.941 11.382 -0.4585 0.2279 0.1419 17011TIP3 H1 7607 3.103 0.921 11.420 -0.8805 -1.9026 -1.7387 17011TIP3 H2 7608 3.244 0.868 11.409 0.7939 1.5137 1.2171 17012TIP3 OH2 7609 2.376 6.507 10.557 0.2812 0.4983 0.4241 17012TIP3 H1 7610 2.444 6.450 10.592 -0.9075 -1.5034 -0.3132 17012TIP3 H2 7611 2.385 6.499 10.462 0.7055 2.3670 0.2841 17013TIP3 OH2 7612 11.446 2.969 1.142 0.6494 0.4868 -0.2427 17013TIP3 H1 7613 11.505 2.907 1.185 2.2771 2.8863 1.2441 17013TIP3 H2 7614 11.426 3.033 1.209 0.0023 2.2355 -2.0092 17014TIP3 OH2 7615 10.282 0.395 3.560 -0.5081 0.7428 0.0251 17014TIP3 H1 7616 10.232 0.464 3.606 -0.3819 -0.0107 1.3492 17014TIP3 H2 7617 10.228 0.316 3.571 -0.9838 0.7276 -2.0613 17015TIP3 OH2 7618 0.689 7.854 9.351 0.5778 0.6281 0.1755 17015TIP3 H1 7619 0.723 7.785 9.408 -0.0382 -0.9437 -1.3084 17015TIP3 H2 7620 0.765 7.881 9.299 0.6622 0.6402 0.3015 17016TIP3 OH2 7621 10.130 3.142 13.397 0.0464 -0.6325 -0.3508 17016TIP3 H1 7622 10.078 3.080 13.346 -0.0540 -0.9906 0.1771 17016TIP3 H2 7623 10.137 3.219 13.341 -1.2488 -0.4933 -0.3576 17017TIP3 OH2 7624 2.432 10.809 12.966 0.1126 0.0089 0.2804 17017TIP3 H1 7625 2.379 10.854 13.031 -0.4709 -0.7653 0.3601 17017TIP3 H2 7626 2.515 10.855 12.966 -0.0006 0.2313 1.3315 17018TIP3 OH2 7627 0.462 0.488 12.637 -0.5043 0.4128 -0.0886 17018TIP3 H1 7628 0.394 0.424 12.659 0.5086 -0.7726 -0.2872 17018TIP3 H2 7629 0.413 0.567 12.614 -1.8916 -0.7062 -1.2615 17019TIP3 OH2 7630 3.617 0.126 11.737 0.1235 0.3244 -0.0547 17019TIP3 H1 7631 3.614 0.205 11.681 1.0713 1.1911 1.0719 17019TIP3 H2 7632 3.568 0.151 11.815 1.3499 0.2082 0.7842 17020TIP3 OH2 7633 3.581 6.916 3.898 -0.6385 -0.0617 -0.1226 17020TIP3 H1 7634 3.594 6.990 3.839 1.6765 0.4700 0.9209 17020TIP3 H2 7635 3.654 6.856 3.878 -0.4688 -0.4019 1.3663 17021TIP3 OH2 7636 9.568 3.817 0.095 0.5383 -0.1708 -0.8582 17021TIP3 H1 7637 9.529 3.837 0.180 -3.9627 -3.0037 -1.8852 17021TIP3 H2 7638 9.618 3.737 0.110 1.1630 0.2660 -0.5875 17022TIP3 OH2 7639 4.192 4.746 12.685 -0.5470 0.4990 -0.2956 17022TIP3 H1 7640 4.156 4.658 12.683 -1.0387 0.6218 1.5612 17022TIP3 H2 7641 4.173 4.778 12.773 2.5134 1.2234 0.2282 17023TIP3 OH2 7642 6.715 5.070 0.125 -0.1480 -0.3934 0.0722 17023TIP3 H1 7643 6.711 4.979 0.096 -0.1781 -0.9943 1.8128 17023TIP3 H2 7644 6.794 5.105 0.085 0.9755 -1.8094 0.9413 17024TIP3 OH2 7645 10.153 10.098 0.854 -0.1361 0.3401 0.6406 17024TIP3 H1 7646 10.137 10.060 0.768 -0.3918 -1.1992 1.3509 17024TIP3 H2 7647 10.246 10.082 0.871 0.1192 1.3714 0.3326 17025TIP3 OH2 7648 2.597 2.286 2.898 0.3394 -0.2986 -0.5816 17025TIP3 H1 7649 2.687 2.321 2.899 -0.2015 1.2045 0.5068 17025TIP3 H2 7650 2.560 2.316 2.981 -1.3887 -0.2779 -1.3220 17026TIP3 OH2 7651 0.804 8.657 3.418 -0.4983 -0.1815 0.2019 17026TIP3 H1 7652 0.783 8.664 3.511 0.4346 -0.0876 0.4179 17026TIP3 H2 7653 0.723 8.628 3.377 -0.6442 -1.2428 1.1891 17027TIP3 OH2 7654 10.317 8.444 0.873 -0.1617 0.0392 -0.1903 17027TIP3 H1 7655 10.262 8.368 0.856 -0.0112 -0.4500 1.3276 17027TIP3 H2 7656 10.402 8.422 0.835 0.3792 -1.3141 1.6616 17028TIP3 OH2 7657 9.611 10.192 12.042 0.5917 0.7350 -0.3767 17028TIP3 H1 7658 9.661 10.135 12.100 -1.7531 -0.1266 0.8812 17028TIP3 H2 7659 9.528 10.207 12.087 0.2450 3.3826 -1.6717 17029TIP3 OH2 7660 11.229 0.190 12.417 0.3618 -0.2111 0.2291 17029TIP3 H1 7661 11.192 0.214 12.501 1.3542 1.2203 0.2758 17029TIP3 H2 7662 11.172 0.233 12.353 -0.6489 -1.6417 0.1023 17030TIP3 OH2 7663 3.709 0.438 11.038 0.0913 0.2845 0.2155 17030TIP3 H1 7664 3.619 0.469 11.037 0.1814 0.6223 1.2501 17030TIP3 H2 7665 3.743 0.461 10.951 -1.3329 -1.5087 -0.8919 17031TIP3 OH2 7666 3.609 10.444 13.049 -0.5050 -0.0219 -0.3400 17031TIP3 H1 7667 3.670 10.473 12.981 -1.0227 -0.2904 -0.9295 17031TIP3 H2 7668 3.606 10.349 13.040 -1.0892 -0.0034 -0.3889 17032TIP3 OH2 7669 1.861 2.191 10.255 -0.0920 0.1394 -0.2835 17032TIP3 H1 7670 1.765 2.193 10.253 -0.1558 -1.4122 -0.4437 17032TIP3 H2 7671 1.883 2.208 10.346 -0.4481 1.5378 -0.4301 17033TIP3 OH2 7672 10.459 4.357 12.394 -0.5748 0.2295 0.3849 17033TIP3 H1 7673 10.400 4.332 12.322 -1.7899 0.1456 1.3732 17033TIP3 H2 7674 10.463 4.280 12.450 -0.0013 0.4466 0.6536 17034TIP3 OH2 7675 3.891 2.043 11.029 -0.2691 -0.2130 0.0113 17034TIP3 H1 7676 3.855 2.057 10.942 -1.0185 -0.2967 0.2973 17034TIP3 H2 7677 3.821 1.997 11.076 0.8391 -1.8783 0.0902 17035TIP3 OH2 7678 2.773 10.795 11.341 0.4907 0.7244 -0.1444 17035TIP3 H1 7679 2.828 10.721 11.370 -2.2724 -2.5357 -2.4976 17035TIP3 H2 7680 2.742 10.834 11.423 0.6098 -1.9224 1.2844 17036TIP3 OH2 7681 5.339 4.587 10.003 0.5951 0.2505 -1.0688 17036TIP3 H1 7682 5.306 4.498 10.001 2.4136 -0.4900 -0.2132 17036TIP3 H2 7683 5.275 4.635 10.056 0.7016 -1.0492 0.2898 17037TIP3 OH2 7684 3.275 0.679 10.839 -0.3181 0.1995 0.7696 17037TIP3 H1 7685 3.309 0.595 10.808 0.2504 0.3420 1.0084 17037TIP3 H2 7686 3.235 0.719 10.761 0.2711 0.1371 0.4318 17038TIP3 OH2 7687 8.387 10.120 10.769 0.2129 -0.0110 -0.0682 17038TIP3 H1 7688 8.474 10.137 10.733 0.0063 0.6147 -0.2901 17038TIP3 H2 7689 8.401 10.114 10.863 0.3856 0.8870 -0.0291 17039TIP3 OH2 7690 3.445 11.030 11.683 0.3386 -0.0572 0.0585 17039TIP3 H1 7691 3.370 11.050 11.627 0.1774 1.0853 0.6331 17039TIP3 H2 7692 3.410 10.973 11.751 0.4004 -0.9612 -0.6591 17040TIP3 OH2 7693 6.292 4.667 3.078 -0.0571 -0.1966 0.8609 17040TIP3 H1 7694 6.260 4.671 2.988 -1.2711 0.2822 1.2845 17040TIP3 H2 7695 6.365 4.729 3.081 -0.8502 0.7837 0.5117 17041TIP3 OH2 7696 11.640 8.134 8.796 -0.1331 0.0563 -0.3770 17041TIP3 H1 7697 11.607 8.198 8.860 1.3210 1.0319 -0.5696 17041TIP3 H2 7698 11.606 8.050 8.827 -2.1362 0.8907 -0.1462 17042TIP3 OH2 7699 5.124 10.891 13.061 0.1187 1.0193 0.3244 17042TIP3 H1 7700 5.132 10.795 13.061 -1.2879 0.8842 -0.4552 17042TIP3 H2 7701 5.127 10.915 13.153 -0.0647 0.1665 0.5636 17043TIP3 OH2 7702 8.171 3.006 5.005 0.4420 -0.4790 -0.3608 17043TIP3 H1 7703 8.165 3.039 4.916 0.2603 -0.6079 -0.3968 17043TIP3 H2 7704 8.258 2.968 5.011 1.0587 0.9126 -0.0059 17044TIP3 OH2 7705 0.537 2.777 11.170 -0.7771 -0.0396 1.1062 17044TIP3 H1 7706 0.574 2.796 11.084 1.7928 1.1889 2.3658 17044TIP3 H2 7707 0.488 2.857 11.193 -1.7717 -0.5062 0.6910 17045TIP3 OH2 7708 2.531 6.320 12.262 -0.1202 -0.2475 -0.3517 17045TIP3 H1 7709 2.575 6.235 12.267 0.9594 0.3583 1.2909 17045TIP3 H2 7710 2.594 6.382 12.299 -1.2844 1.1152 -0.5648 17046TIP3 OH2 7711 3.853 0.332 3.739 0.2617 0.4070 0.4651 17046TIP3 H1 7712 3.760 0.314 3.723 0.8617 -0.6958 -2.3105 17046TIP3 H2 7713 3.853 0.416 3.786 -2.1755 -0.8797 3.0816 17047TIP3 OH2 7714 0.317 9.277 10.326 0.2979 -0.1329 0.1278 17047TIP3 H1 7715 0.410 9.256 10.318 0.3596 0.2896 -0.3021 17047TIP3 H2 7716 0.274 9.219 10.262 0.3903 0.4845 -0.5068 17048TIP3 OH2 7717 4.055 3.746 1.705 -0.5359 0.0369 -0.0068 17048TIP3 H1 7718 4.120 3.789 1.762 -0.9835 0.2696 0.3320 17048TIP3 H2 7719 4.014 3.681 1.762 -0.9329 0.2178 -0.0898 17049TIP3 OH2 7720 10.362 5.610 9.278 -0.1729 0.1164 -0.0925 17049TIP3 H1 7721 10.388 5.602 9.186 -1.6571 2.6809 -0.8533 17049TIP3 H2 7722 10.267 5.614 9.276 -0.2018 1.2792 1.4152 17050TIP3 OH2 7723 5.257 4.421 11.603 0.4314 -0.1261 0.1104 17050TIP3 H1 7724 5.347 4.403 11.631 -0.5316 -1.3464 2.8292 17050TIP3 H2 7725 5.206 4.416 11.684 -2.1456 0.1089 -1.4011 17051TIP3 OH2 7726 9.826 8.182 10.008 0.1389 -0.2639 -1.2335 17051TIP3 H1 7727 9.921 8.193 10.008 0.0463 0.6986 0.0818 17051TIP3 H2 7728 9.794 8.252 9.951 0.0619 1.4302 0.7824 17052TIP3 OH2 7729 9.399 11.182 8.602 -0.1160 0.0618 -0.4853 17052TIP3 H1 7730 9.471 11.243 8.586 -0.3994 1.1992 2.0829 17052TIP3 H2 7731 9.321 11.231 8.575 -0.1348 -0.2833 -1.0785 17053TIP3 OH2 7732 2.108 7.111 9.072 -0.2841 0.4486 -0.1861 17053TIP3 H1 7733 2.182 7.156 9.031 -0.0948 0.1639 -0.1581 17053TIP3 H2 7734 2.031 7.159 9.042 -0.1228 0.4337 -0.6210 17054TIP3 OH2 7735 0.927 0.975 9.155 0.3167 0.0579 -0.0786 17054TIP3 H1 7736 0.849 0.920 9.146 1.1865 -0.9321 -2.3260 17054TIP3 H2 7737 0.895 1.064 9.142 -0.6153 -0.2297 0.1801 17055TIP3 OH2 7738 8.841 8.352 11.114 0.0274 0.5253 0.0275 17055TIP3 H1 7739 8.884 8.347 11.028 -1.0827 0.4045 -0.5365 17055TIP3 H2 7740 8.797 8.268 11.124 -2.9998 1.8449 -1.0230 17056TIP3 OH2 7741 8.841 7.622 3.299 0.0103 0.4999 -0.0955 17056TIP3 H1 7742 8.859 7.535 3.335 -1.3152 0.5324 0.7185 17056TIP3 H2 7743 8.873 7.683 3.366 -0.1954 0.6089 -0.0946 17057TIP3 OH2 7744 9.181 2.240 1.462 -0.3257 0.0010 0.8276 17057TIP3 H1 7745 9.245 2.279 1.402 -0.3973 1.2115 1.5168 17057TIP3 H2 7746 9.222 2.159 1.492 -0.8904 -1.4572 -1.9804 17058TIP3 OH2 7747 3.496 3.026 0.768 0.2627 -0.2828 -0.5002 17058TIP3 H1 7748 3.440 3.044 0.692 1.6608 0.6573 -1.3493 17058TIP3 H2 7749 3.575 3.078 0.753 -0.4179 2.1226 2.8642 17059TIP3 OH2 7750 0.304 6.008 0.172 0.2435 -0.5646 0.3994 17059TIP3 H1 7751 0.356 5.979 0.247 1.2176 -1.2080 -0.5108 17059TIP3 H2 7752 0.286 5.928 0.123 -0.5597 -0.1743 0.0318 17060TIP3 OH2 7753 5.658 3.484 0.455 -0.0127 0.3394 -0.0574 17060TIP3 H1 7754 5.680 3.574 0.481 0.3202 -0.0128 0.9341 17060TIP3 H2 7755 5.692 3.430 0.526 0.2287 -0.6201 -0.8763 17061TIP3 OH2 7756 0.022 7.222 0.262 0.1589 0.3533 -0.1132 17061TIP3 H1 7757 0.026 7.180 0.348 -3.5934 2.1467 1.1377 17061TIP3 H2 7758 -0.032 7.164 0.209 -0.2738 0.8179 -0.1897 17062TIP3 OH2 7759 10.703 4.102 2.395 -0.5752 0.1324 -0.2549 17062TIP3 H1 7760 10.710 4.196 2.409 0.0719 0.0785 -0.1848 17062TIP3 H2 7761 10.792 4.068 2.409 -0.8652 -0.5346 0.0518 17063TIP3 OH2 7762 11.434 8.435 11.657 -0.3091 0.3855 -0.6097 17063TIP3 H1 7763 11.489 8.427 11.579 -0.7862 0.6203 -0.9718 17063TIP3 H2 7764 11.494 8.463 11.726 0.0181 0.6732 -1.0093 17064TIP3 OH2 7765 5.104 1.837 11.745 0.0669 0.2353 0.1570 17064TIP3 H1 7766 5.144 1.813 11.660 0.0671 -0.3224 0.3067 17064TIP3 H2 7767 5.114 1.758 11.798 -3.0608 -0.6731 -0.4469 17065TIP3 OH2 7768 4.162 4.960 11.045 0.1160 0.7676 -0.0701 17065TIP3 H1 7769 4.076 4.917 11.041 0.6474 -0.2426 -1.7558 17065TIP3 H2 7770 4.196 4.937 11.132 -2.2419 3.1996 1.6764 17066TIP3 OH2 7771 9.838 11.065 3.643 -0.3140 0.2661 0.1154 17066TIP3 H1 7772 9.930 11.042 3.627 -0.0589 1.8699 -0.9561 17066TIP3 H2 7773 9.788 10.998 3.597 0.3729 0.8267 -1.5232 17067TIP3 OH2 7774 4.134 0.894 1.762 -0.2753 -0.2123 0.1190 17067TIP3 H1 7775 4.054 0.945 1.749 -0.5818 -0.7457 -0.0758 17067TIP3 H2 7776 4.107 0.818 1.813 0.3286 0.2147 1.1209 17068TIP3 OH2 7777 6.116 3.278 4.062 -0.5032 0.2497 -0.1580 17068TIP3 H1 7778 6.099 3.195 4.106 -1.3960 -0.2177 -1.3145 17068TIP3 H2 7779 6.119 3.255 3.969 1.1425 1.2216 -0.3867 17069TIP3 OH2 7780 0.985 3.691 1.173 0.1629 0.0521 1.1878 17069TIP3 H1 7781 1.050 3.693 1.243 -0.4559 -1.7297 1.8619 17069TIP3 H2 7782 1.023 3.633 1.107 0.0394 0.4480 0.7652 17070TIP3 OH2 7783 5.335 9.822 10.457 0.4584 0.5441 0.3362 17070TIP3 H1 7784 5.256 9.772 10.478 -0.5240 2.1168 0.5215 17070TIP3 H2 7785 5.406 9.768 10.491 -0.6580 0.0303 2.0200 17071TIP3 OH2 7786 3.382 8.981 13.286 0.2423 -0.4636 0.1027 17071TIP3 H1 7787 3.325 8.911 13.252 -1.3043 0.6225 0.3188 17071TIP3 H2 7788 3.403 9.034 13.209 0.9399 -0.8365 0.0322 17072TIP3 OH2 7789 1.526 0.440 4.822 0.4194 -0.7448 0.2927 17072TIP3 H1 7790 1.525 0.466 4.730 0.7400 -2.3932 -0.1929 17072TIP3 H2 7791 1.457 0.493 4.862 1.2867 1.1135 -0.5563 17073TIP3 OH2 7792 5.581 1.579 2.937 -0.5089 -0.2611 -0.7464 17073TIP3 H1 7793 5.566 1.673 2.943 -1.0522 -0.3031 -1.4884 17073TIP3 H2 7794 5.590 1.561 2.844 2.2630 -0.5392 -0.5363 17074TIP3 OH2 7795 7.943 8.526 3.078 -0.6150 0.0431 0.1886 17074TIP3 H1 7796 7.854 8.530 3.111 -1.8902 0.2510 -2.8945 17074TIP3 H2 7797 7.975 8.616 3.080 0.2225 -0.2423 2.7892 17075TIP3 OH2 7798 1.832 5.277 1.920 0.4499 -0.2043 0.1249 17075TIP3 H1 7799 1.810 5.350 1.862 -0.1765 -1.5776 -1.4373 17075TIP3 H2 7800 1.752 5.262 1.971 0.3048 -0.3234 -0.1368 17076TIP3 OH2 7801 9.038 9.420 1.371 0.0339 0.1733 -0.2274 17076TIP3 H1 7802 8.984 9.403 1.294 1.0919 -1.7354 -0.6024 17076TIP3 H2 7803 9.081 9.337 1.389 3.1287 1.6598 -0.1562 17077TIP3 OH2 7804 1.289 2.064 1.729 1.0171 -0.7154 0.4107 17077TIP3 H1 7805 1.263 1.975 1.708 -0.6173 -0.4977 1.3698 17077TIP3 H2 7806 1.330 2.057 1.815 2.0577 -0.6950 -0.0602 17078TIP3 OH2 7807 1.076 0.556 10.940 -0.2708 0.2715 -0.6749 17078TIP3 H1 7808 1.038 0.508 11.013 0.3298 0.7714 -0.0209 17078TIP3 H2 7809 1.109 0.637 10.979 -1.3478 1.2860 -1.7522 17079TIP3 OH2 7810 0.829 8.484 0.416 -0.2214 0.2372 -0.4314 17079TIP3 H1 7811 0.861 8.528 0.337 0.2943 1.2672 0.3232 17079TIP3 H2 7812 0.881 8.404 0.422 -1.4196 -0.7184 -2.0208 17080TIP3 OH2 7813 1.270 0.017 10.771 0.4374 0.3985 -0.0245 17080TIP3 H1 7814 1.177 -0.006 10.770 0.4217 0.4568 0.2248 17080TIP3 H2 7815 1.291 0.035 10.679 0.8083 -2.0347 -0.4827 17081TIP3 OH2 7816 8.094 0.081 3.402 -0.6848 0.0256 0.3223 17081TIP3 H1 7817 8.159 0.094 3.332 0.0181 0.6479 1.0705 17081TIP3 H2 7818 8.128 0.008 3.453 -0.8287 0.0348 0.4319 17082TIP3 OH2 7819 8.863 2.605 0.386 -0.1323 0.1572 0.2234 17082TIP3 H1 7820 8.932 2.547 0.417 1.0372 0.3820 -1.7823 17082TIP3 H2 7821 8.844 2.575 0.298 -1.1728 1.3806 0.0026 17083TIP3 OH2 7822 1.863 3.685 9.663 0.1161 0.0171 -0.1895 17083TIP3 H1 7823 1.821 3.605 9.630 -0.9523 -0.1931 1.5517 17083TIP3 H2 7824 1.848 3.682 9.758 -0.4422 2.5688 -0.1397 17084TIP3 OH2 7825 10.306 9.295 11.067 0.3781 -0.0279 -0.5525 17084TIP3 H1 7826 10.282 9.273 10.977 0.6348 -0.1139 -0.6003 17084TIP3 H2 7827 10.282 9.217 11.118 -1.6077 0.7380 -0.2211 17085TIP3 OH2 7828 1.219 10.214 5.181 0.0275 0.1930 -0.3371 17085TIP3 H1 7829 1.221 10.249 5.270 0.9469 -2.4146 0.7976 17085TIP3 H2 7830 1.190 10.287 5.126 -0.6619 1.8714 2.0938 17086TIP3 OH2 7831 8.938 8.295 2.803 0.2788 -0.0724 0.1211 17086TIP3 H1 7832 8.959 8.257 2.889 0.9670 -0.0077 -0.0113 17086TIP3 H2 7833 8.993 8.246 2.741 -0.2710 -0.1681 -0.2935 17087TIP3 OH2 7834 6.311 10.369 0.929 -0.1130 -0.0646 0.0387 17087TIP3 H1 7835 6.302 10.402 1.018 -0.8625 0.1668 -0.1158 17087TIP3 H2 7836 6.367 10.291 0.938 0.1626 0.1948 0.6468 17088TIP3 OH2 7837 5.641 11.534 9.998 0.3404 -0.0403 0.2534 17088TIP3 H1 7838 5.621 11.620 10.034 1.1374 1.0922 -1.8267 17088TIP3 H2 7839 5.561 11.484 10.010 -1.3178 2.0269 -1.3156 17089TIP3 OH2 7840 3.566 6.608 11.679 0.4011 -0.0691 0.3978 17089TIP3 H1 7841 3.638 6.639 11.624 -0.0966 -0.2785 -0.3909 17089TIP3 H2 7842 3.496 6.671 11.663 0.6212 0.5456 1.7042 17090TIP3 OH2 7843 1.315 7.685 9.017 -0.4512 0.6533 0.2350 17090TIP3 H1 7844 1.359 7.766 9.043 -0.7746 -0.1527 3.8663 17090TIP3 H2 7845 1.385 7.621 9.010 -0.2974 0.9720 -1.7937 17091TIP3 OH2 7846 4.609 8.552 10.013 -0.9520 -0.1669 0.1694 17091TIP3 H1 7847 4.569 8.615 10.073 -0.5461 1.1151 -0.8661 17091TIP3 H2 7848 4.555 8.557 9.934 -0.3222 -0.3693 -0.2818 17092TIP3 OH2 7849 5.892 4.198 9.192 -0.6710 -0.4385 -0.2436 17092TIP3 H1 7850 5.868 4.287 9.166 -1.3303 -0.4014 0.4743 17092TIP3 H2 7851 5.876 4.195 9.286 0.9411 -0.8170 0.0490 17093TIP3 OH2 7852 1.043 5.468 4.949 -0.7129 -1.0286 -0.3496 17093TIP3 H1 7853 0.984 5.492 5.021 -0.1148 0.8478 -0.4268 17093TIP3 H2 7854 0.985 5.456 4.873 -0.9775 2.8583 -0.9548 17094TIP3 OH2 7855 4.094 7.914 1.286 0.2706 0.4491 -0.2219 17094TIP3 H1 7856 4.064 7.904 1.376 -1.1643 -0.9804 -0.7966 17094TIP3 H2 7857 4.164 7.850 1.276 -1.2289 -1.2006 -0.7426 17095TIP3 OH2 7858 5.394 0.806 2.674 0.7568 0.1634 -0.1207 17095TIP3 H1 7859 5.346 0.867 2.617 -2.0453 -1.7876 -0.0702 17095TIP3 H2 7860 5.464 0.859 2.712 -1.6271 3.4686 0.1376 17096TIP3 OH2 7861 11.329 1.984 13.335 0.1779 -0.4302 0.4075 17096TIP3 H1 7862 11.233 1.982 13.340 0.1983 -2.4490 0.6772 17096TIP3 H2 7863 11.347 1.990 13.241 -0.2126 -0.1416 0.3472 17097TIP3 OH2 7864 10.873 9.898 3.610 -0.0346 -0.4343 -0.2007 17097TIP3 H1 7865 10.858 9.811 3.575 -1.1400 -0.2432 -0.2422 17097TIP3 H2 7866 10.853 9.957 3.537 1.8512 -0.1603 -0.5443 17098TIP3 OH2 7867 11.610 2.693 13.429 0.1355 0.1564 -0.0903 17098TIP3 H1 7868 11.643 2.605 13.411 0.9376 0.5662 -0.7076 17098TIP3 H2 7869 11.532 2.679 13.483 0.4463 -0.9106 0.1060 17099TIP3 OH2 7870 10.203 3.334 12.037 0.6011 -0.0129 -0.2754 17099TIP3 H1 7871 10.192 3.416 12.086 1.5355 -0.7141 1.1674 17099TIP3 H2 7872 10.270 3.354 11.972 2.0046 -0.0110 1.1059 17100TIP3 OH2 7873 0.035 10.441 10.968 0.0020 0.1321 0.5244 17100TIP3 H1 7874 0.122 10.430 10.929 0.4172 -0.0770 1.4829 17100TIP3 H2 7875 0.019 10.359 11.015 0.6429 1.2646 2.9235 17101TIP3 OH2 7876 2.945 6.710 13.399 -0.1161 0.2430 -0.0420 17101TIP3 H1 7877 3.014 6.710 13.333 -1.5202 1.0543 -1.5594 17101TIP3 H2 7878 2.986 6.670 13.476 1.9227 0.3790 -1.0008 17102TIP3 OH2 7879 1.979 0.513 5.529 -0.1712 0.1882 -0.1187 17102TIP3 H1 7880 1.912 0.445 5.532 0.4174 -0.3635 2.7154 17102TIP3 H2 7881 2.047 0.478 5.471 -1.2417 -0.2544 -1.1366 17103TIP3 OH2 7882 3.478 9.704 1.275 -0.4368 -0.0827 0.3846 17103TIP3 H1 7883 3.564 9.689 1.235 -0.7270 -0.7549 -0.0061 17103TIP3 H2 7884 3.494 9.771 1.341 0.6662 -1.2330 1.3278 17104TIP3 OH2 7885 6.154 1.531 12.604 0.4390 0.5340 0.6350 17104TIP3 H1 7886 6.224 1.470 12.578 -0.8837 -0.0506 -1.8941 17104TIP3 H2 7887 6.115 1.490 12.681 -1.4534 -2.9019 -1.8746 17105TIP3 OH2 7888 7.627 4.524 0.521 -0.2550 -0.4855 -0.3467 17105TIP3 H1 7889 7.596 4.470 0.594 -0.6074 -1.2468 -1.0509 17105TIP3 H2 7890 7.721 4.505 0.516 0.1080 0.7726 0.8968 17106TIP3 OH2 7891 9.403 9.689 3.959 1.1621 -0.2501 -0.4362 17106TIP3 H1 7892 9.327 9.647 3.919 -0.2181 0.6318 1.1241 17106TIP3 H2 7893 9.461 9.617 3.981 -0.3561 -1.2375 0.5609 17107TIP3 OH2 7894 8.189 0.196 12.045 -0.4063 -0.3293 0.1329 17107TIP3 H1 7895 8.242 0.119 12.024 -0.2623 -0.2702 0.2770 17107TIP3 H2 7896 8.102 0.161 12.062 -0.6040 -0.3424 -0.8875 17108TIP3 OH2 7897 7.297 5.849 2.653 0.3808 -0.1469 0.0207 17108TIP3 H1 7898 7.253 5.930 2.626 1.8016 1.0834 1.1935 17108TIP3 H2 7899 7.294 5.851 2.749 0.0310 -1.7578 0.0748 17109TIP3 OH2 7900 4.638 7.271 1.947 -0.2974 -0.7856 -0.2656 17109TIP3 H1 7901 4.543 7.262 1.954 -0.1333 -3.0842 -0.2892 17109TIP3 H2 7902 4.658 7.247 1.856 0.3384 -0.4681 -0.2217 17110TIP3 OH2 7903 0.602 8.386 0.961 -0.0212 -0.1681 -0.6093 17110TIP3 H1 7904 0.555 8.424 0.887 1.4334 -0.4871 -1.7439 17110TIP3 H2 7905 0.671 8.333 0.921 -1.2219 -3.1142 0.8983 17111TIP3 OH2 7906 9.764 8.089 10.625 0.4230 -0.0397 -0.4256 17111TIP3 H1 7907 9.850 8.122 10.650 -0.4801 0.9324 1.7421 17111TIP3 H2 7908 9.723 8.064 10.708 -1.3257 -0.6239 -1.4045 17112TIP3 OH2 7909 10.807 10.963 1.588 -0.6490 0.4136 -0.6931 17112TIP3 H1 7910 10.901 10.952 1.574 -0.2901 2.4172 -0.2328 17112TIP3 H2 7911 10.769 10.945 1.502 0.1413 -0.4698 -0.8756 17113TIP3 OH2 7912 3.439 0.137 12.641 0.4713 0.5543 -0.6872 17113TIP3 H1 7913 3.441 0.070 12.572 1.7109 -0.2917 0.1309 17113TIP3 H2 7914 3.492 0.100 12.712 2.7907 3.1350 -0.9106 17114TIP3 OH2 7915 7.027 5.368 0.497 -0.3522 0.1376 -0.5514 17114TIP3 H1 7916 7.097 5.404 0.443 2.3518 0.8111 3.0037 17114TIP3 H2 7917 6.968 5.442 0.513 1.8128 1.5583 1.6490 17115TIP3 OH2 7918 6.001 3.756 3.781 0.7163 0.1806 -0.7405 17115TIP3 H1 7919 6.062 3.706 3.834 -0.2352 -0.2798 -0.0427 17115TIP3 H2 7920 5.919 3.707 3.787 0.1820 0.9680 -1.3656 17116TIP3 OH2 7921 6.928 3.498 10.290 -0.4063 -0.0978 0.4717 17116TIP3 H1 7922 6.917 3.503 10.384 1.2333 -2.4560 0.8888 17116TIP3 H2 7923 7.020 3.524 10.275 0.0764 -2.0223 -0.1430 17117TIP3 OH2 7924 3.546 10.121 10.309 0.3551 -0.1681 -0.2218 17117TIP3 H1 7925 3.467 10.124 10.255 0.5947 -0.2348 -0.5766 17117TIP3 H2 7926 3.599 10.052 10.270 0.0202 -1.0268 0.8022 17118TIP3 OH2 7927 10.869 0.340 13.418 0.2670 0.0528 -0.0541 17118TIP3 H1 7928 10.823 0.302 13.492 0.6620 -1.2773 -0.4656 17118TIP3 H2 7929 10.905 0.265 13.371 2.5187 1.0120 0.0201 17119TIP3 OH2 7930 3.877 3.773 12.463 -0.0662 -0.9168 0.4134 17119TIP3 H1 7931 3.861 3.767 12.369 -0.6308 -0.5141 0.4827 17119TIP3 H2 7932 3.973 3.777 12.471 -0.0158 -1.0371 -0.1338 17120TIP3 OH2 7933 8.953 10.984 12.412 -0.2729 -0.3696 0.7954 17120TIP3 H1 7934 8.881 11.031 12.369 0.3468 0.0880 0.2552 17120TIP3 H2 7935 8.949 11.012 12.503 1.3354 2.3701 0.1257 17121TIP3 OH2 7936 6.791 7.963 12.528 -0.1268 0.0798 -0.2793 17121TIP3 H1 7937 6.817 8.036 12.473 -0.6384 0.1999 -0.3727 17121TIP3 H2 7938 6.820 7.988 12.616 0.7508 -0.1452 -0.4983 17122TIP3 OH2 7939 8.619 6.232 8.178 -0.3286 0.7498 1.8554 17122TIP3 H1 7940 8.680 6.293 8.138 -0.6233 0.0603 0.2740 17122TIP3 H2 7941 8.532 6.266 8.155 -0.5411 -1.6833 -1.5480 17123TIP3 OH2 7942 4.920 10.675 2.937 0.1129 0.1126 -0.3675 17123TIP3 H1 7943 4.849 10.631 2.890 -0.2657 -1.2675 1.3844 17123TIP3 H2 7944 4.915 10.766 2.909 -2.4249 0.0766 -0.2127 17124TIP3 OH2 7945 3.073 4.413 3.687 -0.3260 -0.5714 -0.3129 17124TIP3 H1 7946 3.049 4.400 3.779 -0.1396 -0.1911 -0.2073 17124TIP3 H2 7947 3.167 4.431 3.689 0.2197 -3.0237 -0.8100 17125TIP3 OH2 7948 5.435 9.361 11.762 -0.4333 0.1636 0.8902 17125TIP3 H1 7949 5.421 9.443 11.715 -0.5789 -0.1339 0.4128 17125TIP3 H2 7950 5.404 9.379 11.851 0.5793 0.9777 1.1002 17126TIP3 OH2 7951 7.774 5.479 1.081 0.2969 -0.2148 0.7913 17126TIP3 H1 7952 7.835 5.481 1.008 0.0167 0.6448 0.5753 17126TIP3 H2 7953 7.800 5.401 1.131 1.2127 -0.1681 0.4110 17127TIP3 OH2 7954 10.637 9.255 12.929 0.3830 -0.7519 0.8839 17127TIP3 H1 7955 10.588 9.297 13.000 2.0321 -0.8873 2.1683 17127TIP3 H2 7956 10.647 9.324 12.863 -0.8992 -0.5263 0.8980 17128TIP3 OH2 7957 9.146 1.624 9.982 -0.0129 -0.1165 0.0952 17128TIP3 H1 7958 9.212 1.694 9.984 -0.1358 0.0257 -0.7262 17128TIP3 H2 7959 9.196 1.544 9.968 0.3831 -0.5417 3.2096 17129TIP3 OH2 7960 10.664 3.290 13.059 -0.4133 -0.1663 0.0910 17129TIP3 H1 7961 10.626 3.332 13.136 0.2574 1.3489 -0.3711 17129TIP3 H2 7962 10.758 3.292 13.074 -0.2373 0.5920 -0.9495 17130TIP3 OH2 7963 2.602 2.852 0.112 -0.3620 -0.1011 -0.6477 17130TIP3 H1 7964 2.565 2.865 0.199 -1.6844 1.7555 -1.4227 17130TIP3 H2 7965 2.596 2.938 0.070 2.1547 -0.4268 -1.8932 17131TIP3 OH2 7966 1.597 2.230 9.221 0.7401 -0.5022 -0.4198 17131TIP3 H1 7967 1.621 2.183 9.141 3.5844 0.0025 0.0255 17131TIP3 H2 7968 1.655 2.306 9.222 -0.7298 0.6518 1.0651 17132TIP3 OH2 7969 8.044 10.131 12.881 0.2309 -0.7531 -0.2222 17132TIP3 H1 7970 8.089 10.131 12.797 -0.9768 -0.7274 -0.8783 17132TIP3 H2 7971 8.045 10.040 12.910 0.9608 -0.7062 -0.0742 17133TIP3 OH2 7972 2.331 11.450 8.918 0.3439 0.3368 0.4949 17133TIP3 H1 7973 2.397 11.471 8.851 0.7187 -1.6769 0.1529 17133TIP3 H2 7974 2.247 11.472 8.877 0.7253 2.6559 0.8244 17134TIP3 OH2 7975 1.916 2.326 10.931 0.1054 0.2287 0.0713 17134TIP3 H1 7976 1.851 2.310 10.999 -0.6386 1.1930 -0.3864 17134TIP3 H2 7977 1.998 2.341 10.978 0.8538 -4.0821 0.6195 17135TIP3 OH2 7978 11.599 11.416 12.402 -0.1010 0.0939 0.0900 17135TIP3 H1 7979 11.617 11.401 12.309 -0.7675 -0.3802 0.0327 17135TIP3 H2 7980 11.504 11.405 12.410 0.1303 -1.3862 1.0988 17136TIP3 OH2 7981 5.913 1.669 0.841 0.1873 0.3927 -0.1433 17136TIP3 H1 7982 5.947 1.602 0.900 0.1381 1.4836 1.1805 17136TIP3 H2 7983 5.844 1.625 0.792 0.1458 -0.5213 0.7022 17137TIP3 OH2 7984 0.241 4.901 11.180 0.4373 -0.4154 -0.3894 17137TIP3 H1 7985 0.170 4.962 11.201 -1.3899 -2.0746 -1.4650 17137TIP3 H2 7986 0.288 4.890 11.263 -1.7216 -0.7030 0.8793 17138TIP3 OH2 7987 5.851 2.520 9.647 -1.1490 -0.3823 -0.0012 17138TIP3 H1 7988 5.813 2.582 9.585 -0.0218 -0.4063 -0.7391 17138TIP3 H2 7989 5.855 2.437 9.600 0.5231 -0.2027 -0.2618 17139TIP3 OH2 7990 -0.004 10.277 11.482 0.5327 -0.3843 -0.4023 17139TIP3 H1 7991 0.059 10.205 11.485 0.4336 -0.4475 0.4968 17139TIP3 H2 7992 0.041 10.350 11.524 -0.0353 -0.4714 0.3796 17140TIP3 OH2 7993 4.246 0.132 9.026 0.3546 -0.0568 0.3458 17140TIP3 H1 7994 4.256 0.168 9.114 0.5678 1.2210 -0.1796 17140TIP3 H2 7995 4.183 0.189 8.983 2.2733 1.0428 -1.1912 17141TIP3 OH2 7996 0.924 4.065 3.506 0.3056 -0.0557 -0.2448 17141TIP3 H1 7997 0.868 3.994 3.539 -0.6221 1.0000 0.5141 17141TIP3 H2 7998 0.887 4.144 3.545 2.5636 0.6438 0.6108 17142TIP3 OH2 7999 10.902 8.312 2.080 0.2522 -0.1466 -0.5023 17142TIP3 H1 8000 10.810 8.290 2.095 0.1439 -0.2281 -1.2419 17142TIP3 H2 8001 10.948 8.276 2.156 -0.4964 1.2089 0.6356 17143TIP3 OH2 8002 3.914 8.993 4.387 -0.1634 0.0781 0.0725 17143TIP3 H1 8003 3.914 8.902 4.357 1.3198 -0.4322 1.4359 17143TIP3 H2 8004 3.822 9.020 4.382 -0.4995 -1.1916 -1.2012 17144TIP3 OH2 8005 5.332 7.453 2.602 0.0770 -0.0751 -0.7034 17144TIP3 H1 8006 5.251 7.405 2.617 0.0533 0.2778 0.4022 17144TIP3 H2 8007 5.397 7.385 2.583 -0.1290 -0.5003 0.0497 17145TIP3 OH2 8008 2.532 10.264 12.115 -0.1646 -0.4981 -0.1005 17145TIP3 H1 8009 2.440 10.243 12.128 -0.0218 -0.2430 1.4648 17145TIP3 H2 8010 2.533 10.356 12.088 -0.2699 0.3419 2.4882 17146TIP3 OH2 8011 3.854 10.320 11.114 0.0433 -0.3650 -0.3207 17146TIP3 H1 8012 3.800 10.349 11.040 1.7489 -0.4146 -1.6480 17146TIP3 H2 8013 3.944 10.338 11.086 0.7177 0.5416 2.1579 17147TIP3 OH2 8014 0.080 3.829 12.650 0.6883 0.0278 -0.0605 17147TIP3 H1 8015 0.110 3.867 12.733 -1.0637 0.6969 0.3280 17147TIP3 H2 8016 0.073 3.904 12.591 0.2419 -0.1649 -0.2608 17148TIP3 OH2 8017 9.295 1.191 12.192 0.2080 0.7016 0.2394 17148TIP3 H1 8018 9.331 1.202 12.104 0.5964 1.2491 0.4604 17148TIP3 H2 8019 9.225 1.255 12.198 0.4776 0.9780 0.4809 17149TIP3 OH2 8020 0.451 9.123 9.865 -0.2751 0.3461 -0.9190 17149TIP3 H1 8021 0.468 9.170 9.783 0.4630 -1.4114 -1.8265 17149TIP3 H2 8022 0.531 9.136 9.917 -0.5411 1.0374 -0.6671 17150TIP3 OH2 8023 9.163 10.677 9.627 -0.2278 -0.5161 -0.5620 17150TIP3 H1 8024 9.126 10.745 9.682 -0.4322 -0.4742 -0.7540 17150TIP3 H2 8025 9.110 10.677 9.547 -1.3427 -2.0499 0.1234 17151TIP3 OH2 8026 11.321 4.893 0.036 -0.2249 -0.6422 0.3952 17151TIP3 H1 8027 11.272 4.939 0.104 0.3973 0.9801 -0.2133 17151TIP3 H2 8028 11.364 4.820 0.083 -0.7612 -0.2785 1.4919 17152TIP3 OH2 8029 3.579 9.075 12.789 -0.1579 -0.2152 0.4136 17152TIP3 H1 8030 3.606 9.124 12.711 0.0804 -1.2353 -0.1609 17152TIP3 H2 8031 3.516 9.011 12.757 0.5005 -1.1425 0.9171 17153TIP3 OH2 8032 3.508 10.055 3.003 -0.3182 -0.2168 0.0985 17153TIP3 H1 8033 3.572 9.988 2.979 -1.0528 -0.5809 -0.8762 17153TIP3 H2 8034 3.424 10.021 2.972 -0.5804 1.5626 -1.2809 17154TIP3 OH2 8035 0.881 9.129 11.159 0.1635 0.1934 -0.5999 17154TIP3 H1 8036 0.928 9.061 11.208 -1.1680 -0.5144 -0.2313 17154TIP3 H2 8037 0.887 9.207 11.214 0.5767 0.0098 -0.3806 17155TIP3 OH2 8038 2.679 4.410 0.524 0.4832 0.7433 0.0258 17155TIP3 H1 8039 2.645 4.490 0.486 -1.0793 0.3444 0.5072 17155TIP3 H2 8040 2.757 4.390 0.473 0.0134 1.7228 -1.1093 17156TIP3 OH2 8041 3.298 3.878 12.748 0.0610 0.3924 -0.0369 17156TIP3 H1 8042 3.278 3.884 12.655 2.1392 0.1663 -0.5515 17156TIP3 H2 8043 3.307 3.969 12.777 -1.4378 0.4921 0.1760 17157TIP3 OH2 8044 10.844 10.086 10.875 -0.1942 0.1937 -0.1438 17157TIP3 H1 8045 10.821 10.089 10.782 -2.2207 3.7037 0.2939 17157TIP3 H2 8046 10.765 10.051 10.918 0.0654 0.2900 0.4126 17158TIP3 OH2 8047 7.038 4.502 13.496 0.4099 -0.2024 -0.1779 17158TIP3 H1 8048 6.954 4.471 13.529 0.0148 0.1061 -0.8739 17158TIP3 H2 8049 7.102 4.474 13.563 -0.3629 0.4687 0.8740 17159TIP3 OH2 8050 2.084 8.296 11.092 -0.3545 -0.2702 -0.0260 17159TIP3 H1 8051 2.146 8.361 11.125 1.8795 -1.2278 -2.0662 17159TIP3 H2 8052 2.020 8.347 11.043 -0.6084 0.6466 1.2002 17160TIP3 OH2 8053 0.552 0.742 0.031 -0.2523 0.6309 -0.0063 17160TIP3 H1 8054 0.603 0.681 -0.022 0.8119 -1.3180 2.9956 17160TIP3 H2 8055 0.462 0.709 0.026 0.3814 -1.7259 1.9814 17161TIP3 OH2 8056 7.787 5.556 2.765 0.1669 -0.1310 0.5389 17161TIP3 H1 8057 7.738 5.495 2.710 1.5059 -1.8377 1.1827 17161TIP3 H2 8058 7.719 5.598 2.819 -0.7028 -1.7828 0.7976 17162TIP3 OH2 8059 9.338 10.968 9.707 0.2962 -0.2420 0.1172 17162TIP3 H1 8060 9.291 10.952 9.789 0.3591 0.4277 0.2947 17162TIP3 H2 8061 9.410 10.905 9.708 -1.7074 -2.6917 -1.1224 17163TIP3 OH2 8062 1.587 2.956 11.088 0.1886 -0.9683 -0.4042 17163TIP3 H1 8063 1.539 2.991 11.163 0.6936 -0.5665 -0.2671 17163TIP3 H2 8064 1.531 2.885 11.055 -0.5408 -0.4436 -0.3113 17164TIP3 OH2 8065 8.361 10.584 12.015 -0.5530 -0.0819 -0.3471 17164TIP3 H1 8066 8.394 10.591 12.104 0.2988 1.3084 -0.7416 17164TIP3 H2 8067 8.344 10.491 12.003 -0.5002 -0.3164 1.1946 17165TIP3 OH2 8068 1.966 1.287 12.716 -0.1457 -0.0862 -0.0478 17165TIP3 H1 8069 2.053 1.247 12.722 -0.0186 0.1737 -0.1581 17165TIP3 H2 8070 1.906 1.212 12.708 0.1501 -0.2358 -1.0159 17166TIP3 OH2 8071 7.410 1.513 10.594 -0.1211 -0.1275 0.2798 17166TIP3 H1 8072 7.412 1.605 10.567 0.6366 0.4664 2.1855 17166TIP3 H2 8073 7.317 1.495 10.608 -0.4152 -0.1082 -1.4378 17167TIP3 OH2 8074 10.367 6.275 0.240 -0.1890 -0.4552 0.2717 17167TIP3 H1 8075 10.450 6.317 0.216 -0.8255 0.6446 -0.0885 17167TIP3 H2 8076 10.362 6.197 0.184 -0.0328 0.2155 -0.7043 17168TIP3 OH2 8077 1.158 2.011 1.058 0.1922 0.4208 -0.2387 17168TIP3 H1 8078 1.154 2.074 1.130 1.5555 -1.2890 1.4627 17168TIP3 H2 8079 1.193 2.060 0.984 -0.1956 1.9901 0.5754 17169TIP3 OH2 8080 8.284 0.308 2.850 -0.3048 -0.2123 -0.4481 17169TIP3 H1 8081 8.368 0.346 2.875 -1.0974 0.7280 0.9020 17169TIP3 H2 8082 8.233 0.382 2.817 -1.1411 -0.4754 0.2223 17170TIP3 OH2 8083 2.509 0.500 2.974 -1.0382 -0.1140 0.0771 17170TIP3 H1 8084 2.432 0.547 3.005 0.3161 1.6045 1.0252 17170TIP3 H2 8085 2.487 0.476 2.884 -4.1293 -3.1376 1.3846 17171TIP3 OH2 8086 1.780 0.556 9.262 0.4191 -0.4543 0.4335 17171TIP3 H1 8087 1.805 0.648 9.264 -0.0167 -0.2410 -1.5167 17171TIP3 H2 8088 1.814 0.523 9.179 -0.1261 -1.8464 0.7168 17172TIP3 OH2 8089 2.610 10.870 5.606 0.4135 0.0243 -0.1920 17172TIP3 H1 8090 2.700 10.895 5.627 0.3505 0.7784 -0.7735 17172TIP3 H2 8091 2.611 10.774 5.608 1.3663 0.0053 -0.7187 17173TIP3 OH2 8092 0.138 10.209 9.382 0.2965 0.3912 -0.0584 17173TIP3 H1 8093 0.120 10.115 9.373 -0.4922 0.5401 -0.1423 17173TIP3 H2 8094 0.215 10.213 9.438 -0.9563 -0.2777 1.8345 17174TIP3 OH2 8095 3.256 9.210 4.275 -0.0497 0.7294 -0.1633 17174TIP3 H1 8096 3.270 9.180 4.364 1.0412 0.8079 -0.2829 17174TIP3 H2 8097 3.187 9.154 4.240 0.6854 -0.4418 0.1969 17175TIP3 OH2 8098 1.118 8.424 1.649 0.7807 0.1912 0.3817 17175TIP3 H1 8099 1.085 8.344 1.609 2.0353 -0.2291 0.1432 17175TIP3 H2 8100 1.185 8.395 1.711 1.8803 1.0700 -0.3330 17176TIP3 OH2 8101 11.515 4.966 12.602 0.1422 -0.0611 0.0052 17176TIP3 H1 8102 11.431 5.007 12.621 0.6927 0.2420 2.1291 17176TIP3 H2 8103 11.549 4.942 12.688 0.5072 -3.7504 -0.9986 17177TIP3 OH2 8104 10.874 3.153 11.954 0.0562 0.1503 -0.2192 17177TIP3 H1 8105 10.919 3.238 11.961 1.2664 -0.5652 1.8598 17177TIP3 H2 8106 10.939 3.095 11.914 0.0560 -0.2721 0.3689 17178TIP3 OH2 8107 10.630 9.061 10.280 0.1405 -0.4478 0.6474 17178TIP3 H1 8108 10.718 9.088 10.306 0.1356 -1.0995 1.3523 17178TIP3 H2 8109 10.615 8.978 10.326 -0.5574 -0.7178 -0.0444 17179TIP3 OH2 8110 11.490 11.421 0.415 0.4155 -0.1117 -0.5763 17179TIP3 H1 8111 11.444 11.439 0.333 -0.7201 -2.0920 -0.4569 17179TIP3 H2 8112 11.583 11.422 0.391 0.2968 2.3113 -1.1831 17180TIP3 OH2 8113 9.912 10.587 10.319 0.2390 -0.0475 0.1882 17180TIP3 H1 8114 9.985 10.530 10.297 0.2624 0.0452 0.0152 17180TIP3 H2 8115 9.952 10.674 10.330 0.3598 -0.2584 1.5194 17181TIP3 OH2 8116 3.808 8.680 2.377 -0.4129 -0.0310 0.3582 17181TIP3 H1 8117 3.775 8.756 2.425 -1.1649 -0.0021 -0.1852 17181TIP3 H2 8118 3.736 8.655 2.320 0.0424 -0.7979 0.1089 17182TIP3 OH2 8119 1.595 3.299 12.176 -0.1756 -0.0362 -0.0249 17182TIP3 H1 8120 1.641 3.290 12.260 -0.0960 -1.5083 -0.2016 17182TIP3 H2 8121 1.506 3.268 12.193 -0.7455 1.4840 -0.0370 17183TIP3 OH2 8122 6.019 3.967 9.379 0.0386 -0.6954 0.3207 17183TIP3 H1 8123 6.004 3.873 9.390 -0.2969 -0.6097 0.6094 17183TIP3 H2 8124 5.935 4.008 9.398 -0.3969 -0.4646 -1.8677 17184TIP3 OH2 8125 8.947 2.045 3.618 0.1140 -0.4058 0.6739 17184TIP3 H1 8126 8.944 1.986 3.543 0.2416 1.3472 -0.7835 17184TIP3 H2 8127 8.978 1.991 3.690 -0.3871 -2.2487 -0.4241 17185TIP3 OH2 8128 1.468 7.585 0.100 -0.4960 -0.5404 0.2169 17185TIP3 H1 8129 1.471 7.665 0.153 0.3489 0.1351 -0.8032 17185TIP3 H2 8130 1.389 7.595 0.046 -1.6683 -1.4843 1.6732 17186TIP3 OH2 8131 5.920 3.032 12.163 0.5810 -0.3336 0.5465 17186TIP3 H1 8132 5.959 3.042 12.076 5.0862 2.6144 2.5253 17186TIP3 H2 8133 5.937 2.941 12.186 -0.3708 -1.0776 -1.4077 17187TIP3 OH2 8134 10.285 11.065 1.070 -0.7036 -0.6705 0.2089 17187TIP3 H1 8135 10.312 10.977 1.045 -1.7711 -0.5721 -1.4684 17187TIP3 H2 8136 10.205 11.052 1.122 0.1903 -0.7527 1.6140 17188TIP3 OH2 8137 0.142 1.310 2.760 0.4413 -0.1272 -0.5005 17188TIP3 H1 8138 0.163 1.339 2.849 0.4698 0.4462 -0.6887 17188TIP3 H2 8139 0.169 1.218 2.757 2.8785 0.5277 -0.7081 17189TIP3 OH2 8140 5.916 8.610 0.610 0.0920 0.2783 -0.0125 17189TIP3 H1 8141 5.880 8.528 0.643 0.3544 1.0417 2.3748 17189TIP3 H2 8142 6.006 8.589 0.586 0.3067 -0.0347 1.0447 17190TIP3 OH2 8143 3.860 4.033 13.330 -0.1926 -0.1561 -0.5115 17190TIP3 H1 8144 3.851 4.124 13.359 1.3652 0.4787 -1.8269 17190TIP3 H2 8145 3.831 4.034 13.239 -2.0272 -1.4342 0.0096 17191TIP3 OH2 8146 0.412 10.855 10.770 0.0667 0.4160 0.2313 17191TIP3 H1 8147 0.395 10.765 10.799 0.2621 0.4007 0.3034 17191TIP3 H2 8148 0.489 10.881 10.820 -0.5567 0.9598 0.9301 17192TIP3 OH2 8149 8.260 3.034 4.184 0.1607 0.0501 0.2012 17192TIP3 H1 8150 8.183 3.009 4.235 -0.4316 0.7917 -0.2997 17192TIP3 H2 8151 8.332 3.028 4.246 -0.1656 -1.4210 0.4720 17193TIP3 OH2 8152 0.741 2.773 11.362 0.0321 -0.1138 -0.5888 17193TIP3 H1 8153 0.733 2.852 11.416 0.3223 0.2500 -1.0688 17193TIP3 H2 8154 0.666 2.775 11.304 -0.8527 -1.0501 0.4786 17194TIP3 OH2 8155 2.042 1.796 13.343 -0.0385 -0.0692 -0.2108 17194TIP3 H1 8156 2.126 1.787 13.299 -0.7964 0.4495 -1.8227 17194TIP3 H2 8157 2.041 1.886 13.376 0.9428 -0.7464 1.8582 17195TIP3 OH2 8158 4.977 11.273 0.792 0.2604 -0.6376 -0.5226 17195TIP3 H1 8159 4.946 11.354 0.833 0.5145 -0.8543 0.1177 17195TIP3 H2 8160 4.941 11.204 0.847 2.5018 -0.8947 0.7639 17196TIP3 OH2 8161 10.738 2.467 0.402 0.2673 0.1050 -0.1556 17196TIP3 H1 8162 10.668 2.416 0.361 0.9389 -0.2688 -0.8872 17196TIP3 H2 8163 10.814 2.408 0.401 0.6115 0.5202 0.5585 17197TIP3 OH2 8164 3.424 6.217 5.220 -0.1384 0.1434 0.1570 17197TIP3 H1 8165 3.434 6.290 5.159 -0.6013 0.6799 0.7153 17197TIP3 H2 8166 3.377 6.254 5.295 -1.9220 -1.1024 -0.2811 17198TIP3 OH2 8167 1.403 6.047 2.656 0.5735 0.2257 0.6340 17198TIP3 H1 8168 1.378 6.071 2.566 0.5032 0.3962 0.6992 17198TIP3 H2 8169 1.413 5.952 2.653 0.8214 0.2580 0.3832 17199TIP3 OH2 8170 2.514 0.646 10.967 -0.3068 0.3784 -0.4057 17199TIP3 H1 8171 2.442 0.586 10.952 -0.8511 1.3690 -2.0550 17199TIP3 H2 8172 2.530 0.642 11.061 -0.9668 -1.5698 -0.3395 17200TIP3 OH2 8173 11.332 0.570 3.215 0.8331 -0.3695 0.4580 17200TIP3 H1 8174 11.401 0.635 3.197 0.8502 -0.9370 -1.7282 17200TIP3 H2 8175 11.357 0.493 3.164 -1.0522 -0.8339 0.1643 17201TIP3 OH2 8176 11.553 7.848 0.256 -0.0877 0.6031 0.7288 17201TIP3 H1 8177 11.561 7.786 0.184 -0.3119 -0.3175 1.4805 17201TIP3 H2 8178 11.637 7.843 0.301 -0.0771 0.9085 0.7472 17202TIP3 OH2 8179 2.060 1.421 4.021 -0.2801 -0.9441 -0.2260 17202TIP3 H1 8180 2.116 1.420 4.098 -2.0669 -1.3176 1.1481 17202TIP3 H2 8181 2.108 1.473 3.957 1.6874 -1.4088 0.7821 17203TIP3 OH2 8182 7.897 0.907 3.204 0.5042 -0.3239 -0.0927 17203TIP3 H1 8183 7.926 0.857 3.280 -0.5007 -0.6537 0.0858 17203TIP3 H2 8184 7.809 0.937 3.227 0.7637 0.8226 -0.5378 17204TIP3 OH2 8185 3.011 2.230 2.555 -0.0844 -0.2855 0.1104 17204TIP3 H1 8186 3.079 2.253 2.492 1.0932 -0.2633 1.3560 17204TIP3 H2 8187 2.987 2.140 2.534 -0.4608 0.0645 -1.0151 17205TIP3 OH2 8188 3.291 9.665 3.229 -0.0304 -0.4611 -0.2295 17205TIP3 H1 8189 3.342 9.729 3.279 -0.6873 -1.0299 1.2240 17205TIP3 H2 8190 3.357 9.611 3.185 0.6619 -0.9510 1.3254 17206TIP3 OH2 8191 11.474 0.002 9.613 0.7391 0.2599 0.1045 17206TIP3 H1 8192 11.496 0.095 9.601 -0.3127 0.5499 0.3549 17206TIP3 H2 8193 11.442 -0.026 9.527 0.5388 0.2727 0.1755 17207TIP3 OH2 8194 9.708 3.289 2.805 -0.0271 -0.2052 0.1263 17207TIP3 H1 8195 9.773 3.346 2.846 0.9438 -0.9058 -0.4080 17207TIP3 H2 8196 9.759 3.230 2.750 -1.2892 0.9975 -2.5084 17208TIP3 OH2 8197 3.384 7.156 3.166 -0.3421 0.4214 -0.2870 17208TIP3 H1 8198 3.452 7.141 3.101 0.5919 1.5256 0.4006 17208TIP3 H2 8199 3.304 7.166 3.115 0.4308 1.6515 -1.3191 17209TIP3 OH2 8200 3.405 1.045 1.358 0.7540 -0.2492 0.2739 17209TIP3 H1 8201 3.325 1.017 1.313 1.3354 2.6881 -3.0996 17209TIP3 H2 8202 3.476 1.012 1.303 1.5958 1.8387 0.0131 17210TIP3 OH2 8203 7.316 4.064 2.684 -0.2900 -0.0885 -0.7985 17210TIP3 H1 8204 7.252 4.132 2.707 0.1707 0.3302 -0.7322 17210TIP3 H2 8205 7.384 4.072 2.751 -0.0155 -0.3237 -1.0472 17211TIP3 OH2 8206 1.207 6.071 0.543 0.3392 0.1294 -0.1821 17211TIP3 H1 8207 1.130 6.048 0.595 -0.3105 0.4250 -0.9770 17211TIP3 H2 8208 1.249 6.142 0.592 -0.8959 1.1835 -0.5834 17212TIP3 OH2 8209 8.692 8.715 12.039 0.0578 0.4940 -0.2505 17212TIP3 H1 8210 8.744 8.655 11.987 0.1528 0.2822 0.0826 17212TIP3 H2 8211 8.603 8.705 12.007 -0.1222 -0.6612 0.5522 17213TIP3 OH2 8212 8.781 9.719 2.288 -0.3823 0.9227 -0.0426 17213TIP3 H1 8213 8.787 9.805 2.247 -2.2613 0.8962 -0.4679 17213TIP3 H2 8214 8.707 9.677 2.244 0.1911 -0.7181 0.5056 17214TIP3 OH2 8215 0.424 4.049 9.153 -0.2907 -0.1898 -0.4685 17214TIP3 H1 8216 0.375 4.014 9.079 -3.1739 0.1834 1.1030 17214TIP3 H2 8217 0.377 4.129 9.177 2.9539 1.9979 -0.6606 17215TIP3 OH2 8218 0.522 11.256 8.694 -0.2828 -0.2293 0.2731 17215TIP3 H1 8219 0.499 11.167 8.721 -0.2965 -0.4902 -0.5681 17215TIP3 H2 8220 0.477 11.313 8.757 -0.5949 -0.8106 0.5800 17216TIP3 OH2 8221 5.520 6.519 3.097 -0.1123 -0.5684 -0.2032 17216TIP3 H1 8222 5.426 6.509 3.108 -0.2833 -0.5270 -1.4657 17216TIP3 H2 8223 5.530 6.599 3.044 0.4710 -1.8366 -2.1031 17217TIP3 OH2 8224 8.323 7.342 0.093 -0.1633 0.3277 -1.3020 17217TIP3 H1 8225 8.392 7.405 0.118 -0.7086 0.8966 -1.2173 17217TIP3 H2 8226 8.253 7.396 0.056 -0.4820 -0.2708 -1.5819 17218TIP3 OH2 8227 0.236 8.726 8.617 -0.0395 0.2119 0.2846 17218TIP3 H1 8228 0.306 8.713 8.553 -0.0588 0.3913 0.2263 17218TIP3 H2 8229 0.158 8.690 8.574 -0.7918 3.3319 -1.2401 17219TIP3 OH2 8230 10.587 3.640 8.559 -0.1347 0.2231 -0.4994 17219TIP3 H1 8231 10.627 3.609 8.478 0.4313 1.3799 -0.6786 17219TIP3 H2 8232 10.608 3.734 8.562 -1.3311 0.4884 0.2845 17220TIP3 OH2 8233 4.288 9.971 3.896 -0.0883 0.1700 -0.7900 17220TIP3 H1 8234 4.280 9.931 3.810 -1.7268 0.2287 -0.6917 17220TIP3 H2 8235 4.201 10.005 3.915 0.3370 0.4918 0.7314 17221TIP3 OH2 8236 7.399 9.354 9.472 0.0670 0.2235 -0.1472 17221TIP3 H1 8237 7.461 9.427 9.473 0.0036 0.2726 0.5582 17221TIP3 H2 8238 7.331 9.378 9.535 -0.4513 -0.0267 -0.5901 17222TIP3 OH2 8239 11.538 1.642 11.304 0.5927 -0.5003 -0.0579 17222TIP3 H1 8240 11.545 1.677 11.393 -0.7376 -0.8401 0.1869 17222TIP3 H2 8241 11.597 1.698 11.253 0.7132 0.2517 0.8653 17223TIP3 OH2 8242 11.263 10.452 3.120 0.2599 0.0259 0.0269 17223TIP3 H1 8243 11.214 10.425 3.198 -0.9803 -0.9058 -1.0197 17223TIP3 H2 8244 11.200 10.503 3.069 0.3264 -1.2085 -1.3647 17224TIP3 OH2 8245 4.311 0.994 12.299 0.1036 -0.5078 0.2297 17224TIP3 H1 8246 4.330 1.021 12.209 1.5257 -0.0464 0.6433 17224TIP3 H2 8247 4.283 1.075 12.342 0.9158 -0.4078 0.5797 17225TIP3 OH2 8248 2.758 9.786 0.707 -0.0807 -0.1277 0.5071 17225TIP3 H1 8249 2.823 9.802 0.638 0.0833 0.4411 0.7877 17225TIP3 H2 8250 2.808 9.744 0.778 0.3848 1.8906 1.4361 17226TIP3 OH2 8251 5.430 5.907 3.553 -0.9815 0.0535 -0.3912 17226TIP3 H1 8252 5.360 5.914 3.618 0.4818 0.6875 1.1922 17226TIP3 H2 8253 5.453 5.997 3.531 -0.7223 -0.1471 -0.9850 17227TIP3 OH2 8254 0.009 4.706 2.818 -0.3270 -0.3871 -0.7233 17227TIP3 H1 8255 -0.022 4.620 2.848 -0.2890 -1.2459 -2.9508 17227TIP3 H2 8256 0.104 4.697 2.814 -0.2282 0.1646 0.1079 17228TIP3 OH2 8257 5.656 9.220 1.098 -0.1465 0.2730 0.2556 17228TIP3 H1 8258 5.721 9.206 1.167 0.0562 -1.3761 -0.2262 17228TIP3 H2 8259 5.607 9.138 1.094 0.1402 0.1379 -1.8476 17229TIP3 OH2 8260 9.593 1.373 8.474 -1.1002 0.1961 -0.6963 17229TIP3 H1 8261 9.503 1.347 8.495 -0.3869 -0.0630 2.6587 17229TIP3 H2 8262 9.647 1.329 8.540 1.2333 2.1370 -1.1497 17230TIP3 OH2 8263 0.651 6.788 12.663 -0.3750 0.8385 -0.0555 17230TIP3 H1 8264 0.576 6.735 12.635 -0.2964 0.1291 1.0454 17230TIP3 H2 8265 0.614 6.853 12.722 -0.3512 1.5364 -0.7888 17231TIP3 OH2 8266 0.185 7.097 10.017 -0.2112 0.1121 0.9005 17231TIP3 H1 8267 0.121 7.112 9.947 0.0712 -0.0214 0.6112 17231TIP3 H2 8268 0.231 7.018 9.991 -0.4904 -0.2628 1.5297 17232TIP3 OH2 8269 0.041 2.533 3.334 0.4904 -0.7124 0.7699 17232TIP3 H1 8270 -0.038 2.535 3.387 -1.8051 -2.5355 -2.2509 17232TIP3 H2 8271 0.030 2.605 3.271 -0.0187 -2.3773 -1.1426 17233TIP3 OH2 8272 10.420 7.040 2.841 0.2717 -0.3339 0.3358 17233TIP3 H1 8273 10.479 7.054 2.915 0.5273 0.7310 -0.0627 17233TIP3 H2 8274 10.413 6.944 2.835 -0.6554 -0.4645 2.4309 17234TIP3 OH2 8275 3.615 7.938 9.220 0.0917 0.1359 0.2503 17234TIP3 H1 8276 3.656 7.915 9.303 -0.0379 -0.0555 0.2612 17234TIP3 H2 8277 3.625 8.034 9.214 -0.2182 0.1960 0.6518 17235TIP3 OH2 8278 3.397 0.693 0.794 -0.4734 0.4410 -0.1108 17235TIP3 H1 8279 3.379 0.766 0.854 0.6252 0.3507 0.3640 17235TIP3 H2 8280 3.312 0.669 0.758 -0.9460 1.4956 0.2674 17236TIP3 OH2 8281 3.514 4.797 5.468 -0.0775 -0.4847 -0.0621 17236TIP3 H1 8282 3.538 4.728 5.406 0.2312 0.4051 -0.9425 17236TIP3 H2 8283 3.580 4.790 5.537 0.0937 -0.9138 -0.2623 17237TIP3 OH2 8284 10.020 10.214 9.443 0.1833 0.5008 -0.7314 17237TIP3 H1 8285 9.939 10.256 9.414 -0.5590 0.1010 0.6441 17237TIP3 H2 8286 10.090 10.270 9.409 -0.7410 2.2502 0.1144 17238TIP3 OH2 8287 10.539 11.077 2.599 0.4208 0.2115 0.1785 17238TIP3 H1 8288 10.617 11.130 2.584 -0.6573 2.5723 2.1309 17238TIP3 H2 8289 10.572 10.995 2.635 2.0867 0.1745 -1.3114 17239TIP3 OH2 8290 11.482 10.760 13.275 0.2726 0.0017 0.0480 17239TIP3 H1 8291 11.514 10.836 13.324 -0.3397 0.0092 0.4569 17239TIP3 H2 8292 11.537 10.687 13.305 -0.1106 0.0010 0.7797 17240TIP3 OH2 8293 5.543 7.829 0.584 -0.3619 -0.7176 -0.0897 17240TIP3 H1 8294 5.619 7.865 0.630 -0.6569 0.8636 -0.7463 17240TIP3 H2 8295 5.502 7.906 0.543 -1.8504 -1.6452 -0.4179 17241TIP3 OH2 8296 3.739 0.103 0.517 -0.3291 0.1548 -0.3254 17241TIP3 H1 8297 3.737 0.011 0.544 -0.9599 -0.1143 -1.2653 17241TIP3 H2 8298 3.706 0.103 0.427 0.5268 1.1971 -0.6548 17242TIP3 OH2 8299 5.580 10.995 9.422 0.4034 -0.0713 -0.1669 17242TIP3 H1 8300 5.535 11.043 9.492 1.1924 -0.8718 0.9289 17242TIP3 H2 8301 5.524 10.919 9.406 0.5928 -0.2793 0.1377 17243TIP3 OH2 8302 6.531 1.962 9.388 0.7146 0.4763 0.2848 17243TIP3 H1 8303 6.583 2.042 9.389 1.9333 -0.2686 -1.0969 17243TIP3 H2 8304 6.592 1.893 9.364 -0.0815 -1.0879 2.4468 17244TIP3 OH2 8305 7.657 3.344 4.355 0.6099 -0.3303 -0.2330 17244TIP3 H1 8306 7.609 3.348 4.272 -2.7489 -1.3500 1.4761 17244TIP3 H2 8307 7.675 3.435 4.377 -2.0447 0.3046 -0.2927 17245TIP3 OH2 8308 10.442 11.528 12.850 -0.2238 0.3357 -0.0860 17245TIP3 H1 8309 10.532 11.533 12.881 -1.3408 1.1701 3.5951 17245TIP3 H2 8310 10.414 11.439 12.872 -0.6475 0.4817 -0.0235 17246TIP3 OH2 8311 1.956 0.150 11.499 -0.3576 0.4379 -0.2555 17246TIP3 H1 8312 1.865 0.164 11.474 -0.2275 0.7545 -0.5706 17246TIP3 H2 8313 2.003 0.143 11.416 -0.0153 0.8526 -0.1042 17247TIP3 OH2 8314 1.263 0.258 12.617 0.0216 -0.4397 0.7792 17247TIP3 H1 8315 1.291 0.300 12.698 0.2158 -2.1675 1.6498 17247TIP3 H2 8316 1.181 0.214 12.640 -1.7323 1.7421 -0.8591 17248TIP3 OH2 8317 3.916 10.946 4.098 -0.3520 -0.0892 0.0622 17248TIP3 H1 8318 3.993 10.911 4.144 -0.2879 0.4029 0.3378 17248TIP3 H2 8319 3.949 10.971 4.012 0.1172 1.3774 0.6368 17249TIP3 OH2 8320 6.939 3.377 13.397 -0.2012 -0.4894 0.9382 17249TIP3 H1 8321 6.937 3.389 13.302 -0.3431 -1.7224 0.7701 17249TIP3 H2 8322 6.847 3.381 13.424 -0.0683 1.3209 1.2470 17250TIP3 OH2 8323 3.924 10.326 10.003 0.1598 -0.4986 -0.2490 17250TIP3 H1 8324 3.831 10.313 10.022 -0.0160 -2.4548 -2.1189 17250TIP3 H2 8325 3.969 10.266 10.062 0.4491 1.4280 1.6617 17251TIP3 OH2 8326 1.025 1.299 4.443 -0.2903 -0.2001 -0.0761 17251TIP3 H1 8327 0.942 1.251 4.442 -0.3966 -0.0181 -0.3523 17251TIP3 H2 8328 1.039 1.323 4.351 0.6107 -1.1414 -0.1956 17252TIP3 OH2 8329 7.732 6.332 10.520 0.2203 -0.0779 0.3025 17252TIP3 H1 8330 7.772 6.333 10.433 -0.4734 1.2728 -0.0214 17252TIP3 H2 8331 7.705 6.241 10.532 0.1113 -0.2391 -0.9971 17253TIP3 OH2 8332 3.885 2.382 9.329 0.1945 0.3653 0.8487 17253TIP3 H1 8333 3.824 2.417 9.264 -0.6684 -1.7895 0.4044 17253TIP3 H2 8334 3.869 2.434 9.407 -1.5416 0.5218 0.4365 17254TIP3 OH2 8335 8.314 6.880 9.496 0.0716 0.0673 -0.0772 17254TIP3 H1 8336 8.311 6.848 9.406 1.2611 1.7164 -0.7582 17254TIP3 H2 8337 8.378 6.952 9.494 0.0789 0.1917 2.0711 17255TIP3 OH2 8338 0.144 6.764 3.227 -0.3956 0.1498 0.1030 17255TIP3 H1 8339 0.175 6.768 3.136 -2.4827 1.8178 -0.6284 17255TIP3 H2 8340 0.074 6.699 3.226 -1.1528 0.9456 0.2401 17256TIP3 OH2 8341 2.928 2.631 12.820 -0.4691 -0.1938 -0.3426 17256TIP3 H1 8342 2.991 2.696 12.851 -0.0793 0.0954 -1.6873 17256TIP3 H2 8343 2.979 2.572 12.764 -1.4391 0.3069 -1.8260 17257TIP3 OH2 8344 8.195 4.532 12.670 0.6542 0.0462 0.1175 17257TIP3 H1 8345 8.206 4.619 12.632 0.5557 1.3259 2.7917 17257TIP3 H2 8346 8.118 4.496 12.626 0.3658 1.5141 -0.6532 17258TIP3 OH2 8347 2.810 5.441 0.436 0.1829 0.8260 -0.4239 17258TIP3 H1 8348 2.891 5.491 0.446 0.5124 0.6745 -2.0495 17258TIP3 H2 8349 2.742 5.499 0.468 0.4885 2.6305 -2.8049 17259TIP3 OH2 8350 11.352 4.141 9.711 -0.3262 0.2680 -0.6199 17259TIP3 H1 8351 11.326 4.096 9.630 -2.2526 0.9935 -0.4596 17259TIP3 H2 8352 11.294 4.106 9.778 0.1160 0.8897 0.1037 17260TIP3 OH2 8353 1.440 10.442 1.893 -0.1109 -0.2183 0.3318 17260TIP3 H1 8354 1.529 10.411 1.876 -0.1883 -0.1560 -0.1865 17260TIP3 H2 8355 1.437 10.453 1.988 0.5337 0.0705 0.3251 17261TIP3 OH2 8356 8.116 0.634 12.169 -0.1555 0.3973 -0.2809 17261TIP3 H1 8357 8.191 0.579 12.150 0.6935 1.3366 0.2207 17261TIP3 H2 8358 8.113 0.696 12.096 -0.1871 0.6155 -0.0952 17262TIP3 OH2 8359 0.413 3.881 11.190 0.7116 0.3937 -0.0004 17262TIP3 H1 8360 0.368 3.966 11.196 -1.3863 -0.4850 -1.8658 17262TIP3 H2 8361 0.472 3.891 11.115 -0.3807 -0.0948 -0.9584 17263TIP3 OH2 8362 5.328 0.817 13.072 0.4150 -0.1455 -0.1160 17263TIP3 H1 8363 5.377 0.883 13.122 0.4738 -0.3039 0.0371 17263TIP3 H2 8364 5.331 0.738 13.127 2.0254 -0.8602 -1.1813 17264TIP3 OH2 8365 9.943 9.693 2.643 -0.4531 -0.2054 -0.2429 17264TIP3 H1 8366 9.857 9.664 2.612 -0.9306 1.0663 -0.1945 17264TIP3 H2 8367 10.005 9.643 2.591 -1.2353 -0.1454 -1.2796 17265TIP3 OH2 8368 11.184 6.047 4.325 -0.0360 -0.0136 0.4155 17265TIP3 H1 8369 11.201 5.977 4.388 -2.6337 -2.3379 -1.2051 17265TIP3 H2 8370 11.089 6.062 4.331 -0.6885 -1.2096 -3.5760 17266TIP3 OH2 8371 2.140 3.434 4.378 -0.3626 -0.0941 0.1145 17266TIP3 H1 8372 2.166 3.352 4.419 1.4477 -0.0677 -0.9116 17266TIP3 H2 8373 2.101 3.409 4.295 -0.6077 0.0597 0.1796 17267TIP3 OH2 8374 11.054 3.259 10.584 -0.7991 -0.1919 1.0057 17267TIP3 H1 8375 11.024 3.174 10.617 1.1346 -1.6015 -0.5582 17267TIP3 H2 8376 11.125 3.284 10.643 0.5403 -1.1452 -0.1309 17268TIP3 OH2 8377 1.577 0.059 2.417 -0.4370 -0.3907 0.6490 17268TIP3 H1 8378 1.644 0.100 2.471 0.5659 -0.0825 -0.7592 17268TIP3 H2 8379 1.501 0.116 2.426 0.5042 1.0540 -0.1810 17269TIP3 OH2 8380 10.835 2.102 12.589 -0.2495 0.4904 -0.4615 17269TIP3 H1 8381 10.852 2.135 12.501 -1.8796 1.5554 -0.4099 17269TIP3 H2 8382 10.828 2.180 12.643 1.6126 -0.1714 0.8422 17270TIP3 OH2 8383 9.910 1.070 0.242 0.2161 0.7315 0.4778 17270TIP3 H1 8384 9.979 1.130 0.268 0.2935 0.0212 2.0136 17270TIP3 H2 8385 9.907 1.004 0.312 0.3084 -1.2238 -1.2568 17271TIP3 OH2 8386 9.944 1.255 8.837 -0.1424 0.3560 0.1954 17271TIP3 H1 8387 9.948 1.319 8.908 -2.1862 0.3159 0.4169 17271TIP3 H2 8388 10.031 1.215 8.836 0.1743 0.8627 2.1872 17272TIP3 OH2 8389 2.432 2.035 2.946 -0.2108 -0.2603 -0.1513 17272TIP3 H1 8390 2.391 2.121 2.942 0.5919 0.1780 0.7360 17272TIP3 H2 8391 2.501 2.039 2.880 -1.2194 -0.8220 -1.2839 17273TIP3 OH2 8392 0.178 3.769 4.112 -0.7758 0.2108 -0.5917 17273TIP3 H1 8393 0.111 3.826 4.151 0.3719 0.5027 1.0908 17273TIP3 H2 8394 0.204 3.815 4.032 -2.8617 -0.1520 -1.5545 17274TIP3 OH2 8395 9.384 3.865 4.128 0.1837 -0.8614 -0.1568 17274TIP3 H1 8396 9.355 3.891 4.215 0.4731 -3.1823 0.7181 17274TIP3 H2 8397 9.479 3.876 4.130 0.0072 1.2600 -1.0310 17275TIP3 OH2 8398 2.010 3.272 3.362 -0.5129 0.5686 0.9205 17275TIP3 H1 8399 2.055 3.199 3.319 -0.8941 -0.5295 2.2740 17275TIP3 H2 8400 2.080 3.319 3.408 -0.4554 0.1610 1.2536 17276TIP3 OH2 8401 5.597 3.691 13.266 -0.7490 0.0163 -0.1945 17276TIP3 H1 8402 5.573 3.608 13.225 -0.8255 1.1142 -2.5564 17276TIP3 H2 8403 5.551 3.757 13.215 0.8062 1.6399 0.3977 17277TIP3 OH2 8404 4.400 6.542 2.151 -0.2222 -0.0631 -0.3282 17277TIP3 H1 8405 4.337 6.594 2.200 -0.1917 -0.4100 0.0946 17277TIP3 H2 8406 4.362 6.454 2.149 -0.8841 0.2182 -2.1279 17278TIP3 OH2 8407 1.085 10.928 2.343 -0.4825 0.1515 -0.8084 17278TIP3 H1 8408 1.155 10.992 2.329 -0.5965 0.3687 -0.4006 17278TIP3 H2 8409 1.006 10.981 2.350 -0.7044 -0.1021 -1.3692 17279TIP3 OH2 8410 0.530 10.362 10.878 0.2044 0.6802 0.0601 17279TIP3 H1 8411 0.583 10.441 10.871 1.5338 -0.3167 -1.9322 17279TIP3 H2 8412 0.588 10.291 10.850 -1.7854 -0.6370 -1.0155 17280TIP3 OH2 8413 0.780 0.106 9.144 0.3065 0.3680 0.2020 17280TIP3 H1 8414 0.834 0.080 9.069 -0.0011 -0.2131 0.1721 17280TIP3 H2 8415 0.772 0.201 9.136 -1.3726 0.1550 -1.6729 17281TIP3 OH2 8416 3.597 2.290 1.501 0.0360 -0.3370 0.4069 17281TIP3 H1 8417 3.688 2.310 1.481 -0.5095 0.4378 -1.6073 17281TIP3 H2 8418 3.559 2.268 1.416 -1.4652 -1.5023 1.3335 17282TIP3 OH2 8419 3.337 1.498 1.353 -0.5054 -0.0819 -0.2159 17282TIP3 H1 8420 3.246 1.513 1.330 -0.6503 -0.1760 0.2861 17282TIP3 H2 8421 3.335 1.470 1.445 -0.0960 -1.4055 -0.5854 17283TIP3 OH2 8422 10.713 2.217 12.960 0.1183 -0.5497 -0.8564 17283TIP3 H1 8423 10.632 2.172 12.936 -0.0271 0.0301 -1.4479 17283TIP3 H2 8424 10.761 2.227 12.878 1.4086 -2.0518 -0.3556 17284TIP3 OH2 8425 7.151 7.405 11.579 -0.2617 -0.7665 0.6374 17284TIP3 H1 8426 7.069 7.433 11.539 -1.7915 -2.6761 2.2107 17284TIP3 H2 8427 7.195 7.487 11.604 -1.8115 0.2945 0.0172 17285TIP3 OH2 8428 2.454 0.785 1.717 -0.2759 -0.7760 0.0799 17285TIP3 H1 8429 2.464 0.877 1.694 2.3989 -0.6506 1.3173 17285TIP3 H2 8430 2.446 0.785 1.812 -0.6326 -1.7957 0.0602 17286TIP3 OH2 8431 8.777 8.867 9.439 -0.5400 0.0283 0.4205 17286TIP3 H1 8432 8.763 8.836 9.350 -0.6240 -0.7759 0.6964 17286TIP3 H2 8433 8.690 8.867 9.479 -0.3358 -0.9331 0.8954 17287TIP3 OH2 8434 10.074 2.512 0.987 0.2416 0.5621 0.2652 17287TIP3 H1 8435 9.983 2.534 0.970 0.2072 0.3302 0.1422 17287TIP3 H2 8436 10.121 2.542 0.909 0.0380 -0.8105 -0.4080 17288TIP3 OH2 8437 3.064 2.627 1.157 0.1417 0.0108 -0.0976 17288TIP3 H1 8438 2.970 2.646 1.164 -0.4444 -1.7435 -2.3214 17288TIP3 H2 8439 3.071 2.568 1.083 3.3725 2.4231 -1.9419 17289TIP3 OH2 8440 6.989 4.816 13.101 -0.0993 0.6732 -0.6734 17289TIP3 H1 8441 7.046 4.874 13.050 0.4386 1.6136 0.9026 17289TIP3 H2 8442 6.906 4.863 13.107 -0.7056 -0.1809 -2.0155 17290TIP3 OH2 8443 4.506 2.898 0.681 0.3920 0.2502 -0.4215 17290TIP3 H1 8444 4.552 2.917 0.762 -1.0782 -0.5191 0.6381 17290TIP3 H2 8445 4.468 2.981 0.654 -0.3721 0.2068 0.5060 17291TIP3 OH2 8446 6.312 10.783 13.198 -0.0865 -0.3886 0.3663 17291TIP3 H1 8447 6.365 10.840 13.255 -0.9751 1.1499 -0.2787 17291TIP3 H2 8448 6.328 10.816 13.110 -0.1458 -1.5679 -0.0985 17292TIP3 OH2 8449 10.221 4.441 3.711 -0.6999 0.2261 0.0801 17292TIP3 H1 8450 10.145 4.406 3.665 -1.1537 -1.5749 2.0615 17292TIP3 H2 8451 10.292 4.381 3.690 -0.5792 0.1609 0.6768 17293TIP3 OH2 8452 9.734 8.990 0.504 0.2574 -0.3921 -0.0432 17293TIP3 H1 8453 9.669 9.037 0.452 -0.1844 0.0199 0.8604 17293TIP3 H2 8454 9.783 9.059 0.550 -0.8028 -0.7753 1.7756 17294TIP3 OH2 8455 4.860 7.538 1.973 -0.6469 0.1891 0.5424 17294TIP3 H1 8456 4.786 7.592 2.001 -0.7982 0.2641 0.0097 17294TIP3 H2 8457 4.824 7.450 1.963 -1.1449 0.5621 -1.5384 17295TIP3 OH2 8458 6.424 3.163 0.512 -0.5117 0.2438 0.5006 17295TIP3 H1 8459 6.463 3.086 0.470 -0.5299 -0.3637 1.5547 17295TIP3 H2 8460 6.498 3.221 0.530 0.0182 -0.9460 2.5854 17296TIP3 OH2 8461 8.806 4.879 0.442 0.0314 0.2827 0.4437 17296TIP3 H1 8462 8.787 4.786 0.455 -1.8370 0.4546 -0.7003 17296TIP3 H2 8463 8.895 4.880 0.406 -0.2709 -1.1257 -0.4083 17297TIP3 OH2 8464 5.466 4.018 12.125 0.3476 -0.0142 -0.0629 17297TIP3 H1 8465 5.385 4.057 12.093 0.5138 -0.1388 -0.6448 17297TIP3 H2 8466 5.535 4.057 12.071 0.5079 -1.1988 -0.7527 17298TIP3 OH2 8467 1.829 10.008 10.808 0.7102 0.4734 0.2103 17298TIP3 H1 8468 1.908 10.019 10.754 0.7401 -0.2716 0.1006 17298TIP3 H2 8469 1.843 10.068 10.882 0.0037 2.6696 -1.3165 17299TIP3 OH2 8470 2.121 0.922 9.257 -0.2737 -0.0598 -0.2301 17299TIP3 H1 8471 2.160 0.864 9.192 -1.1107 0.3178 -1.0871 17299TIP3 H2 8472 2.057 0.868 9.303 -0.0244 -0.1951 -0.0366 17300TIP3 OH2 8473 2.966 8.823 12.405 -0.7216 -0.0180 -1.1206 17300TIP3 H1 8474 2.968 8.735 12.441 -1.0165 0.2218 -0.5159 17300TIP3 H2 8475 2.952 8.880 12.480 -0.1769 0.5758 -1.4554 17301TIP3 OH2 8476 0.540 5.451 3.163 0.0724 -0.7391 0.0544 17301TIP3 H1 8477 0.462 5.405 3.131 -0.2790 -0.2415 0.1795 17301TIP3 H2 8478 0.579 5.391 3.227 0.6689 -1.6618 -1.1234 17302TIP3 OH2 8479 1.142 2.250 3.501 -0.1069 0.1703 0.1780 17302TIP3 H1 8480 1.186 2.182 3.450 -0.3554 0.8232 -0.9398 17302TIP3 H2 8481 1.201 2.266 3.575 1.2143 0.5406 -0.9107 17303TIP3 OH2 8482 10.828 10.893 3.417 -0.0661 -0.2249 -0.5439 17303TIP3 H1 8483 10.793 10.814 3.376 -0.4881 0.0066 -0.6292 17303TIP3 H2 8484 10.845 10.952 3.343 0.7653 -0.4304 -0.5346 17304TIP3 OH2 8485 3.102 5.695 9.396 0.2938 0.0068 -0.5610 17304TIP3 H1 8486 3.075 5.630 9.332 1.1675 -1.6944 0.7079 17304TIP3 H2 8487 3.034 5.762 9.392 -1.2033 -1.4654 -1.2252 17305TIP3 OH2 8488 8.639 10.083 11.562 -0.0387 0.2069 0.1603 17305TIP3 H1 8489 8.734 10.076 11.568 -0.0120 0.2629 -0.2041 17305TIP3 H2 8490 8.615 10.146 11.630 0.2183 0.4670 0.0116 17306TIP3 OH2 8491 1.953 8.721 11.103 0.4139 0.1851 -0.2078 17306TIP3 H1 8492 1.977 8.804 11.144 0.3750 -0.2592 0.7668 17306TIP3 H2 8493 2.017 8.709 11.033 -0.2353 1.5435 -1.0740 17307TIP3 OH2 8494 8.402 3.608 2.842 0.3922 0.2324 -0.4933 17307TIP3 H1 8495 8.314 3.645 2.833 0.2070 0.5453 1.8654 17307TIP3 H2 8496 8.447 3.669 2.900 2.1839 0.0329 -1.6072 17308TIP3 OH2 8497 5.208 10.716 0.014 -0.0789 0.1144 0.2396 17308TIP3 H1 8498 5.251 10.674 0.088 0.4248 -0.4534 -0.3603 17308TIP3 H2 8499 5.263 10.791 -0.007 -0.4647 0.5379 0.7119 17309TIP3 OH2 8500 9.415 9.350 12.583 0.1504 0.2865 0.1351 17309TIP3 H1 8501 9.432 9.345 12.489 -0.3569 -1.1601 0.0913 17309TIP3 H2 8502 9.472 9.283 12.621 -1.3588 -0.8123 0.5661 17310TIP3 OH2 8503 1.193 1.761 11.050 0.0964 0.4430 0.8532 17310TIP3 H1 8504 1.118 1.705 11.029 0.2983 -0.2883 2.0111 17310TIP3 H2 8505 1.156 1.838 11.092 -0.2542 1.6098 -1.4481 17311TIP3 OH2 8506 5.286 2.668 2.550 0.0114 -0.1075 0.2373 17311TIP3 H1 8507 5.271 2.573 2.557 -1.1388 0.2135 3.2946 17311TIP3 H2 8508 5.199 2.706 2.548 0.4117 0.9073 -2.9544 17312TIP3 OH2 8509 9.254 9.441 9.550 -0.3967 -0.5448 0.2084 17312TIP3 H1 8510 9.180 9.413 9.603 -0.8343 -0.0902 -0.1498 17312TIP3 H2 8511 9.231 9.530 9.522 -1.0900 -1.4315 -2.3276 17313TIP3 OH2 8512 2.140 5.156 1.138 -0.6040 -0.5312 0.3464 17313TIP3 H1 8513 2.090 5.144 1.057 0.0575 1.4009 -0.3959 17313TIP3 H2 8514 2.231 5.161 1.110 -0.4701 1.6531 0.9835 17314TIP3 OH2 8515 0.296 9.937 11.104 -0.1583 -0.3152 -0.1256 17314TIP3 H1 8516 0.280 9.857 11.153 -2.3440 -0.4025 -0.8793 17314TIP3 H2 8517 0.217 9.950 11.051 -1.0331 3.6534 1.7411 17315TIP3 OH2 8518 3.310 6.620 4.874 -0.6621 0.2587 0.3053 17315TIP3 H1 8519 3.259 6.684 4.925 0.8261 1.6327 0.1499 17315TIP3 H2 8520 3.370 6.674 4.823 1.7091 -1.3255 1.2882 17316TIP3 OH2 8521 2.570 0.813 4.187 0.2487 -0.0168 -0.2348 17316TIP3 H1 8522 2.607 0.725 4.195 0.5182 0.2256 1.7587 17316TIP3 H2 8523 2.555 0.825 4.093 1.4905 -1.6567 -0.6806 17317TIP3 OH2 8524 0.105 2.933 1.519 0.3636 0.0543 -0.0363 17317TIP3 H1 8525 0.049 2.960 1.592 1.1362 0.9597 0.2531 17317TIP3 H2 8526 0.123 3.014 1.471 1.1822 -0.2595 -0.2820 17318TIP3 OH2 8527 0.507 1.116 1.501 -0.1628 -0.1956 -0.1646 17318TIP3 H1 8528 0.578 1.172 1.531 1.5204 -2.0116 -0.5386 17318TIP3 H2 8529 0.461 1.168 1.435 0.8012 1.0327 0.0998 17319TIP3 OH2 8530 1.278 2.803 10.088 0.4679 -0.3590 -0.6120 17319TIP3 H1 8531 1.240 2.852 10.015 0.8040 1.2052 0.2347 17319TIP3 H2 8532 1.346 2.750 10.048 0.2945 0.0781 -1.5147 17320TIP3 OH2 8533 1.799 1.902 12.428 -0.0445 -0.6135 0.0004 17320TIP3 H1 8534 1.874 1.847 12.452 0.3250 1.3036 3.9794 17320TIP3 H2 8535 1.829 1.950 12.351 0.6634 -3.6836 -1.8282 17321TIP3 OH2 8536 10.725 3.592 12.356 0.8078 0.0676 0.3609 17321TIP3 H1 8537 10.789 3.639 12.301 1.5374 -0.8434 0.3995 17321TIP3 H2 8538 10.668 3.660 12.391 0.6027 0.7277 -1.1710 17322TIP3 OH2 8539 0.157 3.093 3.464 -0.0728 0.5164 -0.4385 17322TIP3 H1 8540 0.225 3.085 3.531 0.7393 -0.0810 -1.3063 17322TIP3 H2 8541 0.092 3.027 3.489 0.5104 -0.1127 -0.5500 17323TIP3 OH2 8542 2.957 2.963 9.955 -0.9100 -0.1139 -0.9408 17323TIP3 H1 8543 3.027 3.010 9.910 0.0307 -1.2852 -0.7751 17323TIP3 H2 8544 2.886 2.958 9.891 -0.1905 -0.3792 -1.7473 17324TIP3 OH2 8545 6.059 4.404 9.778 0.1311 0.1551 0.4987 17324TIP3 H1 8546 6.124 4.455 9.826 -1.0816 0.4894 1.8342 17324TIP3 H2 8547 5.983 4.462 9.772 -1.0931 -1.2646 1.6032 17325TIP3 OH2 8548 4.362 7.560 9.689 0.1167 0.4309 -0.5623 17325TIP3 H1 8549 4.371 7.570 9.784 1.4535 0.9542 -0.7185 17325TIP3 H2 8550 4.285 7.611 9.666 -0.7858 -0.4733 0.3537 17326TIP3 OH2 8551 3.496 9.839 12.746 -0.0605 0.2772 0.4719 17326TIP3 H1 8552 3.420 9.848 12.687 -0.5551 -1.5573 0.7767 17326TIP3 H2 8553 3.572 9.847 12.688 -0.4997 0.5583 -0.0839 17327TIP3 OH2 8554 7.573 0.239 0.001 0.4194 0.5381 -0.1334 17327TIP3 H1 8555 7.546 0.201 0.084 0.6726 -1.5803 -0.9635 17327TIP3 H2 8556 7.540 0.178 -0.065 0.4576 2.0328 -1.5840 17328TIP3 OH2 8557 10.110 6.024 3.537 0.6096 -0.3780 0.1258 17328TIP3 H1 8558 10.147 6.004 3.451 0.7348 -1.3035 0.3838 17328TIP3 H2 8559 10.031 5.970 3.542 0.2806 0.1214 0.3549 17329TIP3 OH2 8560 1.383 6.770 4.425 0.1354 0.3229 0.0615 17329TIP3 H1 8561 1.341 6.715 4.492 0.0618 0.1944 -0.0912 17329TIP3 H2 8562 1.476 6.766 4.446 0.1449 0.0144 -0.0455 17330TIP3 OH2 8563 4.491 10.491 11.735 0.3704 -0.0040 -0.2996 17330TIP3 H1 8564 4.579 10.518 11.762 -0.1548 -1.7295 3.9516 17330TIP3 H2 8565 4.434 10.559 11.770 -0.2234 -1.3859 1.5864 17331TIP3 OH2 8566 9.275 6.722 12.325 0.1442 0.3954 -0.1235 17331TIP3 H1 8567 9.264 6.670 12.245 1.1378 -1.5862 0.9405 17331TIP3 H2 8568 9.326 6.665 12.383 -1.9208 1.0680 2.5405 17332TIP3 OH2 8569 0.391 2.490 11.817 0.3314 0.0297 -0.4413 17332TIP3 H1 8570 0.437 2.439 11.751 -0.4632 -0.7819 -0.3931 17332TIP3 H2 8571 0.446 2.567 11.831 1.6328 -0.8670 -0.4208 17333TIP3 OH2 8572 0.327 11.335 10.593 -0.5485 0.2199 0.2380 17333TIP3 H1 8573 0.338 11.240 10.599 0.9806 0.3590 0.1156 17333TIP3 H2 8574 0.334 11.366 10.684 -1.5746 0.1769 0.3383 17334TIP3 OH2 8575 6.871 0.137 9.990 -0.2959 -0.0956 0.2251 17334TIP3 H1 8576 6.831 0.174 10.069 -0.1266 0.6029 -0.0124 17334TIP3 H2 8577 6.850 0.043 9.994 0.0092 -0.1255 1.2736 17335TIP3 OH2 8578 2.618 5.260 9.822 -0.2218 -0.1476 -0.1421 17335TIP3 H1 8579 2.665 5.214 9.752 1.5599 1.6890 -0.2263 17335TIP3 H2 8580 2.677 5.257 9.897 -0.9351 0.3274 0.4534 17336TIP3 OH2 8581 1.979 10.403 12.591 -0.2556 -0.3845 -0.1569 17336TIP3 H1 8582 1.917 10.476 12.596 -0.0846 -0.2486 0.0099 17336TIP3 H2 8583 1.928 10.327 12.622 -0.2098 -0.1886 0.4238 17337TIP3 OH2 8584 0.788 3.252 12.589 0.0905 -0.3237 -0.5189 17337TIP3 H1 8585 0.800 3.168 12.545 -0.3127 -0.2984 -0.6792 17337TIP3 H2 8586 0.698 3.250 12.622 -1.7547 1.9248 -4.6555 17338TIP3 OH2 8587 9.787 1.767 12.262 -0.8422 -0.5115 1.3654 17338TIP3 H1 8588 9.873 1.768 12.305 -1.3813 -0.3005 2.4663 17338TIP3 H2 8589 9.744 1.846 12.294 -0.9889 0.0798 -0.1844 17339TIP3 OH2 8590 10.569 6.056 10.728 -0.0744 -0.4404 0.4450 17339TIP3 H1 8591 10.498 6.031 10.786 0.4787 -0.5654 1.0845 17339TIP3 H2 8592 10.611 5.973 10.704 -0.5838 -0.4326 -0.5217 17340TIP3 OH2 8593 2.247 11.040 9.098 0.1379 0.1360 -0.0498 17340TIP3 H1 8594 2.339 11.023 9.116 0.4855 0.1852 -1.6283 17340TIP3 H2 8595 2.214 10.958 9.062 0.2330 0.8547 -1.8586 17341TIP3 OH2 8596 6.310 11.575 11.029 0.0891 0.0670 -0.5721 17341TIP3 H1 8597 6.232 11.594 11.081 -0.2561 -0.5106 -0.8588 17341TIP3 H2 8598 6.359 11.511 11.081 -0.3108 -0.5944 -0.9883 17342TIP3 OH2 8599 10.891 9.211 9.521 0.5209 0.1649 -0.1766 17342TIP3 H1 8600 10.908 9.259 9.440 0.1825 -1.3032 -1.1624 17342TIP3 H2 8601 10.891 9.119 9.494 -1.2801 -0.2903 1.1595 17343TIP3 OH2 8602 0.392 9.129 2.154 -0.5734 0.1064 0.3278 17343TIP3 H1 8603 0.414 9.039 2.127 -0.4454 0.2162 0.0639 17343TIP3 H2 8604 0.327 9.118 2.223 1.5659 -0.3053 2.3995 17344TIP3 OH2 8605 6.841 10.313 10.879 0.1202 0.2094 0.5762 17344TIP3 H1 8606 6.933 10.332 10.896 0.4041 -0.2051 -0.4445 17344TIP3 H2 8607 6.804 10.297 10.966 1.1309 -0.1613 0.9583 17345TIP3 OH2 8608 3.183 11.020 13.291 0.5045 0.3264 0.2211 17345TIP3 H1 8609 3.192 11.051 13.381 0.3697 -1.7056 0.9728 17345TIP3 H2 8610 3.104 10.966 13.292 -1.2322 2.5922 -1.8357 17346TIP3 OH2 8611 8.072 4.059 2.118 -0.0551 0.0635 0.3789 17346TIP3 H1 8612 8.073 4.155 2.108 0.0435 -0.0711 -1.1774 17346TIP3 H2 8613 8.114 4.027 2.038 0.4688 -1.2767 1.1585 17347TIP3 OH2 8614 0.519 4.405 0.619 -0.2575 0.8031 0.3840 17347TIP3 H1 8615 0.612 4.410 0.597 0.0499 -1.6846 0.8493 17347TIP3 H2 8616 0.517 4.392 0.714 -0.9417 -0.7865 0.1948 17348TIP3 OH2 8617 9.580 7.254 9.005 -0.6026 0.0039 -0.1835 17348TIP3 H1 8618 9.588 7.249 9.100 -0.0283 -0.9745 -0.2668 17348TIP3 H2 8619 9.599 7.345 8.984 0.8936 -0.1236 0.5062 17349TIP3 OH2 8620 3.801 1.106 10.168 0.4503 0.6068 0.2863 17349TIP3 H1 8621 3.705 1.102 10.163 0.4276 -1.2690 1.4050 17349TIP3 H2 8622 3.820 1.199 10.182 -1.0312 1.3598 -2.1782 17350TIP3 OH2 8623 5.408 0.202 1.245 -0.2479 -0.2244 -0.0609 17350TIP3 H1 8624 5.467 0.270 1.212 -0.5984 -0.3633 -0.9984 17350TIP3 H2 8625 5.428 0.125 1.191 0.6460 -1.1073 1.4425 17351TIP3 OH2 8626 1.880 3.587 9.180 0.4439 -0.1761 0.2441 17351TIP3 H1 8627 1.930 3.596 9.099 -1.1250 1.0643 -0.6447 17351TIP3 H2 8628 1.920 3.513 9.226 0.7444 -1.5805 -2.1404 17352TIP3 OH2 8629 2.132 4.935 3.781 -0.4078 -0.4640 -0.0805 17352TIP3 H1 8630 2.044 4.943 3.745 0.7801 0.7213 -3.0117 17352TIP3 H2 8631 2.179 4.880 3.718 2.0506 2.5136 -1.1139 17353TIP3 OH2 8632 4.662 9.693 5.072 0.4588 0.1590 0.1475 17353TIP3 H1 8633 4.756 9.704 5.084 0.1875 1.0704 1.7752 17353TIP3 H2 8634 4.623 9.769 5.115 -0.9655 1.4455 -3.1533 17354TIP3 OH2 8635 4.715 3.358 1.172 0.1665 0.7004 -0.3803 17354TIP3 H1 8636 4.782 3.421 1.148 -0.6894 2.3849 1.3859 17354TIP3 H2 8637 4.655 3.407 1.228 -1.9486 -1.0346 -1.0043 17355TIP3 OH2 8638 8.017 0.527 1.518 -0.3453 -0.3696 -0.0781 17355TIP3 H1 8639 8.111 0.512 1.527 -0.2024 -0.1196 -1.0045 17355TIP3 H2 8640 7.977 0.449 1.556 0.1649 0.3174 1.9754 17356TIP3 OH2 8641 5.882 1.137 4.362 -0.0371 -0.1032 -0.7614 17356TIP3 H1 8642 5.871 1.217 4.414 2.9873 0.1061 -0.2207 17356TIP3 H2 8643 5.878 1.066 4.425 -0.0595 -0.1463 -0.8114 17357TIP3 OH2 8644 7.202 11.353 0.433 -0.0640 -0.4881 0.4387 17357TIP3 H1 8645 7.170 11.360 0.343 -2.0493 1.5658 1.2199 17357TIP3 H2 8646 7.201 11.258 0.451 1.3827 -1.0475 -1.9528 17358TIP3 OH2 8647 7.849 8.562 12.841 0.6352 -0.3407 0.2575 17358TIP3 H1 8648 7.916 8.623 12.810 1.0412 -1.1559 -0.4877 17358TIP3 H2 8649 7.804 8.610 12.911 0.5583 1.0279 -0.7078 17359TIP3 OH2 8650 5.860 0.686 2.781 -0.0930 -0.2733 0.4526 17359TIP3 H1 8651 5.859 0.591 2.790 1.1586 -0.4334 -0.7520 17359TIP3 H2 8652 5.927 0.715 2.842 0.6547 -0.3265 -0.3330 17360TIP3 OH2 8653 3.959 7.396 1.113 -0.1600 0.5764 -0.0275 17360TIP3 H1 8654 4.046 7.376 1.148 -0.5637 -1.1407 0.0989 17360TIP3 H2 8655 3.973 7.406 1.019 0.2853 1.1421 0.0902 17361TIP3 OH2 8656 7.873 9.504 12.991 0.1555 -0.1511 -0.3261 17361TIP3 H1 8657 7.945 9.505 13.053 -1.4023 0.0816 1.6034 17361TIP3 H2 8658 7.812 9.570 13.024 -1.0336 -0.4672 -1.7637 17362TIP3 OH2 8659 1.529 10.067 1.704 0.2221 -0.5417 -0.2767 17362TIP3 H1 8660 1.488 10.062 1.790 -1.2295 -1.0298 -0.9543 17362TIP3 H2 8661 1.473 10.013 1.648 0.4428 0.6967 -1.7657 17363TIP3 OH2 8662 11.566 6.612 1.833 -0.3064 -0.6356 0.1660 17363TIP3 H1 8663 11.584 6.619 1.927 -0.1056 -0.3164 0.1028 17363TIP3 H2 8664 11.511 6.688 1.813 1.4514 0.5522 -0.4088 17364TIP3 OH2 8665 4.653 8.175 3.560 -0.4162 0.6071 0.3890 17364TIP3 H1 8666 4.559 8.193 3.559 -0.4877 0.8065 -3.1098 17364TIP3 H2 8667 4.689 8.233 3.494 1.9632 -0.4774 0.6335 17365TIP3 OH2 8668 10.911 4.813 1.565 0.3747 -0.0449 0.5405 17365TIP3 H1 8669 10.975 4.825 1.635 0.1559 -1.4717 1.0341 17365TIP3 H2 8670 10.911 4.895 1.517 2.0440 0.2285 0.9647 17366TIP3 OH2 8671 11.382 2.585 11.656 0.3264 0.6362 0.0101 17366TIP3 H1 8672 11.326 2.599 11.579 1.9790 1.1157 -1.1645 17366TIP3 H2 8673 11.332 2.620 11.729 -1.2845 0.2136 -0.8440 17367TIP3 OH2 8674 0.141 10.003 0.410 -0.0920 -0.2136 0.5109 17367TIP3 H1 8675 0.204 10.073 0.427 -0.6755 0.5462 -0.3606 17367TIP3 H2 8676 0.193 9.923 0.407 0.6480 0.2380 1.0407 17368TIP3 OH2 8677 3.288 0.607 9.649 0.0255 -0.2477 0.5936 17368TIP3 H1 8678 3.233 0.554 9.708 -0.1388 -0.4299 0.2767 17368TIP3 H2 8679 3.358 0.547 9.622 -1.3433 -0.9960 -1.4804 17369TIP3 OH2 8680 10.326 0.991 12.920 -0.1406 0.1316 -0.0100 17369TIP3 H1 8681 10.347 1.055 12.987 0.9231 -0.8806 0.6692 17369TIP3 H2 8682 10.406 0.981 12.869 -0.3091 -0.5875 -0.1545 17370TIP3 OH2 8683 9.777 2.229 2.975 0.6547 -0.2086 -0.4142 17370TIP3 H1 8684 9.798 2.262 2.888 0.6980 -0.9698 -0.6896 17370TIP3 H2 8685 9.689 2.193 2.967 0.6844 -0.3409 -0.1551 17371TIP3 OH2 8686 10.366 10.018 11.085 0.5004 -0.0866 0.7120 17371TIP3 H1 8687 10.434 10.050 11.144 -0.0065 -1.0675 1.8674 17371TIP3 H2 8688 10.286 10.061 11.115 0.4778 0.5959 -0.2626 17372TIP3 OH2 8689 1.148 4.935 10.802 -0.6419 -0.3761 -0.5667 17372TIP3 H1 8690 1.235 4.972 10.817 -0.5075 -0.2539 -1.5881 17372TIP3 H2 8691 1.149 4.907 10.710 -2.2216 1.2096 -1.1424 17373TIP3 OH2 8692 2.858 4.640 1.430 -0.1977 0.1164 -0.3215 17373TIP3 H1 8693 2.943 4.682 1.439 -1.0068 2.1938 -1.6244 17373TIP3 H2 8694 2.796 4.705 1.463 -1.4645 -0.1919 -1.9693 17374TIP3 OH2 8695 5.798 1.747 11.430 0.3152 -0.5695 0.4833 17374TIP3 H1 8696 5.891 1.764 11.448 0.2363 0.1067 0.2688 17374TIP3 H2 8697 5.791 1.652 11.430 1.1492 -0.6489 -0.1566 17375TIP3 OH2 8698 10.668 11.479 1.277 -0.3383 0.2610 0.2942 17375TIP3 H1 8699 10.601 11.515 1.335 -0.1295 1.4365 -0.1594 17375TIP3 H2 8700 10.716 11.415 1.331 -1.5750 -0.3221 0.7235 17376TIP3 OH2 8701 5.745 1.681 1.642 0.1217 0.3544 -0.1589 17376TIP3 H1 8702 5.701 1.665 1.559 -1.5860 -0.1103 0.7907 17376TIP3 H2 8703 5.772 1.773 1.637 -0.3023 0.4412 -1.0648 17377TIP3 OH2 8704 4.804 5.646 1.065 0.0502 0.6500 -0.3991 17377TIP3 H1 8705 4.783 5.718 1.005 0.0659 -0.2424 -1.5031 17377TIP3 H2 8706 4.895 5.623 1.044 0.3514 0.8994 0.5836 17378TIP3 OH2 8707 10.124 10.420 0.772 0.0361 -0.5956 -0.2571 17378TIP3 H1 8708 10.140 10.478 0.698 1.8600 -0.4357 0.2126 17378TIP3 H2 8709 10.187 10.349 0.761 0.0599 -0.7813 0.9065 17379TIP3 OH2 8710 3.880 8.062 9.922 0.1499 0.3703 -0.2813 17379TIP3 H1 8711 3.900 8.092 10.011 -0.5396 -0.3340 0.1182 17379TIP3 H2 8712 3.863 7.968 9.931 -2.9073 0.7961 -0.6402 17380TIP3 OH2 8713 7.568 6.506 11.380 0.6944 0.4658 -0.3560 17380TIP3 H1 8714 7.619 6.490 11.301 1.3349 0.8717 -0.0379 17380TIP3 H2 8715 7.622 6.470 11.450 0.0506 -0.0528 -0.1209 17381TIP3 OH2 8716 0.339 6.867 12.720 0.3310 -0.7297 -0.0232 17381TIP3 H1 8717 0.281 6.940 12.697 -0.3528 -1.2612 -0.0215 17381TIP3 H2 8718 0.417 6.909 12.756 0.4631 0.0453 -1.1381 17382TIP3 OH2 8719 9.825 8.396 12.546 -0.0217 -0.7071 -0.2123 17382TIP3 H1 8720 9.731 8.389 12.529 -0.5634 1.7936 1.2746 17382TIP3 H2 8721 9.860 8.310 12.522 -2.9713 -2.4379 1.1522 17383TIP3 OH2 8722 1.992 2.738 2.492 -0.7692 -0.1643 0.2056 17383TIP3 H1 8723 1.942 2.678 2.547 0.7437 -0.5086 1.2644 17383TIP3 H2 8724 1.933 2.757 2.418 -2.1646 -1.0924 1.0239 17384TIP3 OH2 8725 6.627 10.945 9.125 0.7182 0.2454 -0.1263 17384TIP3 H1 8726 6.662 11.029 9.154 0.2450 -0.7471 3.8544 17384TIP3 H2 8727 6.693 10.881 9.150 -1.4659 -1.1113 2.7465 17385TIP3 OH2 8728 2.148 3.391 3.022 0.0360 0.5929 -0.0071 17385TIP3 H1 8729 2.199 3.346 3.089 -0.6774 -3.4363 -1.8143 17385TIP3 H2 8730 2.198 3.377 2.941 -1.3790 1.1342 -1.0200 17386TIP3 OH2 8731 5.445 9.863 1.363 -0.0599 -0.3256 -0.3331 17386TIP3 H1 8732 5.421 9.786 1.310 0.4155 -1.6584 1.2860 17386TIP3 H2 8733 5.537 9.849 1.385 0.7361 1.9273 -1.9043 17387TIP3 OH2 8734 3.667 9.608 0.478 0.4354 0.5413 -0.0364 17387TIP3 H1 8735 3.705 9.610 0.390 1.1372 1.2344 0.2718 17387TIP3 H2 8736 3.644 9.699 0.496 3.6933 1.1397 1.9224 17388TIP3 OH2 8737 8.375 7.005 10.748 0.1893 -0.2245 0.2763 17388TIP3 H1 8738 8.368 7.030 10.656 0.2941 1.4894 0.6991 17388TIP3 H2 8739 8.295 6.956 10.766 -1.1988 1.8003 -0.0499 17389TIP3 OH2 8740 3.457 0.832 9.612 -0.2825 0.4176 -0.1110 17389TIP3 H1 8741 3.541 0.796 9.639 -0.1352 -0.1857 -1.3015 17389TIP3 H2 8742 3.393 0.766 9.639 -0.0967 -0.3751 -1.5217 17390TIP3 OH2 8743 7.795 0.610 2.355 -0.3605 -0.4243 -0.2550 17390TIP3 H1 8744 7.761 0.551 2.422 -2.3162 0.2588 -0.5637 17390TIP3 H2 8745 7.776 0.698 2.388 -0.9838 -0.0674 -1.4681 17391TIP3 OH2 8746 11.385 2.672 4.054 0.3585 0.4307 -0.0910 17391TIP3 H1 8747 11.331 2.602 4.017 0.6771 -0.3380 0.8346 17391TIP3 H2 8748 11.349 2.685 4.142 0.5031 1.2212 -0.1445 17392TIP3 OH2 8749 9.943 4.758 10.858 0.2905 0.2638 0.4203 17392TIP3 H1 8750 9.873 4.822 10.844 -0.5837 -0.5168 1.0796 17392TIP3 H2 8751 10.024 4.808 10.844 -0.3728 1.3859 0.4164 17393TIP3 OH2 8752 6.876 4.628 11.009 -0.6492 -0.3087 -0.1540 17393TIP3 H1 8753 6.941 4.681 10.963 -2.1747 -0.6548 -2.9511 17393TIP3 H2 8754 6.805 4.689 11.029 -1.6421 -0.8528 -1.8008 17394TIP3 OH2 8755 0.277 4.314 3.551 0.6627 0.0337 0.7471 17394TIP3 H1 8756 0.333 4.338 3.477 -0.6966 -0.2867 -0.4170 17394TIP3 H2 8757 0.213 4.385 3.557 -0.9817 -1.2920 -0.2388 17395TIP3 OH2 8758 3.679 2.767 5.291 -0.3956 0.2340 0.3780 17395TIP3 H1 8759 3.594 2.753 5.332 -0.3967 -1.3760 -0.1076 17395TIP3 H2 8760 3.739 2.711 5.340 0.3452 1.1306 0.5303 17396TIP3 OH2 8761 8.500 10.765 2.051 0.9048 0.7929 0.3551 17396TIP3 H1 8762 8.570 10.718 2.006 0.8598 0.9360 0.1344 17396TIP3 H2 8763 8.488 10.845 1.999 -0.5089 0.0380 -0.5451 17397TIP3 OH2 8764 3.085 8.398 0.791 -0.3969 0.6367 -0.2928 17397TIP3 H1 8765 3.161 8.347 0.762 -0.3898 0.9996 -0.9230 17397TIP3 H2 8766 3.010 8.343 0.770 -0.2768 -0.1557 1.2275 17398TIP3 OH2 8767 4.570 3.123 1.323 1.2631 0.1028 0.4810 17398TIP3 H1 8768 4.564 3.212 1.289 -1.1503 -1.0516 -2.5397 17398TIP3 H2 8769 4.623 3.076 1.260 0.0195 -1.2295 0.3685 17399TIP3 OH2 8770 10.985 7.054 10.336 0.3847 -0.3292 0.5911 17399TIP3 H1 8771 11.007 7.140 10.371 -0.4613 -0.3193 1.1235 17399TIP3 H2 8772 11.014 6.993 10.403 -0.8442 -0.3342 1.1386 17400TIP3 OH2 8773 5.902 8.674 10.610 -0.0224 -0.6219 0.2429 17400TIP3 H1 8774 5.877 8.615 10.538 -0.1318 -1.1484 0.7035 17400TIP3 H2 8775 5.852 8.642 10.685 -0.0547 0.0439 0.5110 17401TIP3 OH2 8776 8.605 1.661 1.211 -0.1129 0.5571 -0.4738 17401TIP3 H1 8777 8.655 1.595 1.164 0.5226 0.9581 -0.3702 17401TIP3 H2 8778 8.526 1.615 1.240 1.3351 -0.8138 1.5692 17402TIP3 OH2 8779 9.184 2.054 0.837 -0.3185 0.4291 0.0693 17402TIP3 H1 8780 9.180 2.104 0.755 -0.0441 2.5487 1.2589 17402TIP3 H2 8781 9.274 2.066 0.868 -0.3489 -0.5339 0.5755 17403TIP3 OH2 8782 1.514 0.862 9.239 0.5160 -0.2829 -0.2212 17403TIP3 H1 8783 1.450 0.867 9.310 2.0934 -0.9361 1.3495 17403TIP3 H2 8784 1.462 0.853 9.159 -1.3309 0.2411 0.8710 17404TIP3 OH2 8785 6.920 7.473 10.587 -0.4091 0.0491 0.4740 17404TIP3 H1 8786 6.851 7.447 10.526 -0.3574 -0.0397 0.4538 17404TIP3 H2 8787 6.875 7.526 10.653 -0.0494 2.4690 -1.1085 17405TIP3 OH2 8788 3.310 0.965 12.153 -0.7893 -0.2984 0.0782 17405TIP3 H1 8789 3.355 0.958 12.238 -1.2509 -0.1088 0.3427 17405TIP3 H2 8790 3.379 0.952 12.088 -0.0008 1.6891 0.4464 17406TIP3 OH2 8791 5.722 1.460 1.323 0.7088 -0.0116 -0.1505 17406TIP3 H1 8792 5.769 1.407 1.387 -1.0055 -0.5021 0.7714 17406TIP3 H2 8793 5.689 1.534 1.373 -0.8821 -0.5340 -0.3761 17407TIP3 OH2 8794 9.012 11.382 12.404 -0.1488 -0.2074 -0.0582 17407TIP3 H1 8795 8.946 11.442 12.440 0.3714 0.6864 -0.5488 17407TIP3 H2 8796 8.995 11.382 12.310 1.6835 1.4987 -0.4424 17408TIP3 OH2 8797 0.168 -0.028 0.799 -0.1141 0.1652 -0.5505 17408TIP3 H1 8798 0.123 0.038 0.851 -0.9698 -0.5454 -0.3724 17408TIP3 H2 8799 0.143 -0.008 0.709 -2.6706 -1.5309 -0.3270 17409TIP3 OH2 8800 5.479 4.988 10.745 -0.3123 -0.2182 -0.4076 17409TIP3 H1 8801 5.426 4.982 10.825 -0.8051 0.9727 -0.6221 17409TIP3 H2 8802 5.492 4.897 10.718 0.4592 -0.6913 1.4039 17410TIP3 OH2 8803 3.769 6.615 13.028 0.3770 0.0621 -0.4995 17410TIP3 H1 8804 3.860 6.613 13.056 -0.0779 -2.0387 1.1170 17410TIP3 H2 8805 3.769 6.575 12.941 0.9140 -0.7526 -0.1369 17411TIP3 OH2 8806 1.387 7.110 2.341 -0.5757 0.1348 0.5322 17411TIP3 H1 8807 1.426 7.026 2.363 -1.2594 -0.9278 -1.9260 17411TIP3 H2 8808 1.292 7.096 2.350 -0.6614 0.9444 1.0288 17412TIP3 OH2 8809 2.553 3.536 4.986 0.3243 -0.2095 -0.2769 17412TIP3 H1 8810 2.469 3.491 4.992 1.0070 -1.3334 1.7886 17412TIP3 H2 8811 2.594 3.499 4.907 -0.7360 -0.2801 -0.8138 17413TIP3 OH2 8812 3.733 7.095 12.055 -0.7182 0.0937 -0.0775 17413TIP3 H1 8813 3.790 7.145 12.113 -0.8148 0.8998 -0.6484 17413TIP3 H2 8814 3.744 7.137 11.969 -0.7460 -0.9227 -0.5944 17414TIP3 OH2 8815 0.903 1.291 1.480 -1.3257 -0.0395 -0.2430 17414TIP3 H1 8816 0.841 1.354 1.517 -0.4507 -0.5533 2.3145 17414TIP3 H2 8817 0.982 1.342 1.463 -1.3838 -0.0120 -0.4383 17415TIP3 OH2 8818 3.784 5.731 11.006 0.7375 0.3438 0.1595 17415TIP3 H1 8819 3.836 5.669 11.056 -3.0221 -2.8007 0.6291 17415TIP3 H2 8820 3.741 5.785 11.072 0.8443 0.6919 -0.0500 17416TIP3 OH2 8821 3.864 2.300 11.939 -0.3854 -0.0164 -0.1867 17416TIP3 H1 8822 3.848 2.338 12.025 0.9744 1.8713 -0.6918 17416TIP3 H2 8823 3.925 2.228 11.956 -0.6316 -0.0696 0.4997 17417TIP3 OH2 8824 6.982 1.433 13.315 0.1912 0.6071 0.2874 17417TIP3 H1 8825 6.973 1.425 13.410 0.6114 1.6338 0.4365 17417TIP3 H2 8826 6.894 1.454 13.285 0.1204 0.6294 0.5041 17418TIP3 OH2 8827 7.411 1.329 2.543 0.0593 0.1127 0.1408 17418TIP3 H1 8828 7.474 1.338 2.471 -1.0932 -2.1220 -1.2437 17418TIP3 H2 8829 7.374 1.417 2.554 1.0850 0.7408 -1.2123 17419TIP3 OH2 8830 2.855 2.806 11.572 -0.4165 -0.4275 0.1132 17419TIP3 H1 8831 2.904 2.808 11.490 0.4308 -2.8172 0.4830 17419TIP3 H2 8832 2.813 2.720 11.572 -1.7912 0.1977 1.4311 17420TIP3 OH2 8833 5.242 1.750 12.317 -0.1638 -0.4843 -0.1943 17420TIP3 H1 8834 5.258 1.708 12.232 0.8213 -1.7928 0.6099 17420TIP3 H2 8835 5.316 1.809 12.329 -0.5887 0.1198 -0.4746 17421TIP3 OH2 8836 3.714 2.674 4.317 0.0141 -0.0126 0.3735 17421TIP3 H1 8837 3.737 2.594 4.271 1.1125 1.1819 -1.2678 17421TIP3 H2 8838 3.798 2.715 4.339 -0.4928 0.0477 2.4785 17422TIP3 OH2 8839 1.931 2.079 11.918 -0.9417 0.2701 0.1686 17422TIP3 H1 8840 1.993 2.072 11.845 0.9268 1.9278 1.4718 17422TIP3 H2 8841 1.978 2.042 11.993 -2.6225 -0.9237 0.6954 17423TIP3 OH2 8842 0.496 4.177 11.438 0.3163 0.2962 -0.2829 17423TIP3 H1 8843 0.525 4.100 11.487 0.6688 -0.8380 -2.1711 17423TIP3 H2 8844 0.406 4.191 11.466 0.3432 -0.6497 0.2971 17424TIP3 OH2 8845 2.675 4.367 2.770 -0.0080 -0.1916 0.1092 17424TIP3 H1 8846 2.758 4.371 2.817 -0.5580 -0.8716 1.1852 17424TIP3 H2 8847 2.617 4.425 2.819 0.1313 1.2122 -1.3234 17425TIP3 OH2 8848 2.041 0.318 9.814 0.0651 0.4744 -0.4071 17425TIP3 H1 8849 1.982 0.337 9.741 0.6701 0.5802 -0.8734 17425TIP3 H2 8850 2.124 0.296 9.773 0.4971 0.8296 0.2590 17426TIP3 OH2 8851 8.224 3.110 3.374 0.4954 -0.5440 0.4290 17426TIP3 H1 8852 8.238 3.039 3.311 0.9889 -0.1782 0.1209 17426TIP3 H2 8853 8.195 3.065 3.454 2.1089 -1.2295 0.6742 17427TIP3 OH2 8854 8.468 10.378 -0.005 -0.1113 0.3670 -0.0538 17427TIP3 H1 8855 8.525 10.451 0.020 0.2719 0.3616 -0.8855 17427TIP3 H2 8856 8.519 10.300 0.014 0.1215 0.3599 -0.6728 17428TIP3 OH2 8857 1.296 1.927 12.192 0.5093 -0.6214 0.1361 17428TIP3 H1 8858 1.224 1.943 12.253 0.9719 -0.5335 0.6668 17428TIP3 H2 8859 1.254 1.927 12.105 0.1772 1.4305 0.2583 17429TIP3 OH2 8860 4.402 5.202 1.977 0.2434 0.4562 0.0481 17429TIP3 H1 8861 4.455 5.156 2.042 -0.8978 -0.4972 0.3431 17429TIP3 H2 8862 4.347 5.134 1.938 -3.9770 1.8179 2.8243 17430TIP3 OH2 8863 5.309 7.874 1.325 -0.3713 0.1367 0.2848 17430TIP3 H1 8864 5.232 7.859 1.270 -0.2609 -1.3729 0.5148 17430TIP3 H2 8865 5.281 7.850 1.413 0.1258 0.3999 0.5227 17431TIP3 OH2 8866 2.612 0.714 2.740 -0.2737 -0.3312 -0.6529 17431TIP3 H1 8867 2.678 0.769 2.697 -0.3269 -0.0237 -0.3471 17431TIP3 H2 8868 2.528 0.753 2.715 -0.3772 -1.1871 -1.6761 17432TIP3 OH2 8869 0.163 8.878 1.514 0.1869 0.2476 -0.2313 17432TIP3 H1 8870 0.186 8.807 1.455 -0.3493 -0.1989 0.0847 17432TIP3 H2 8871 0.087 8.920 1.473 -0.7723 -0.6399 0.5647 17433TIP3 OH2 8872 3.567 6.311 2.864 -0.2467 -0.1031 0.2977 17433TIP3 H1 8873 3.650 6.302 2.817 0.6305 1.0637 1.5625 17433TIP3 H2 8874 3.517 6.374 2.812 0.1162 0.0563 0.1360 17434TIP3 OH2 8875 5.819 10.297 3.106 0.1611 0.2140 0.6514 17434TIP3 H1 8876 5.794 10.292 3.198 -1.0800 0.6117 0.3666 17434TIP3 H2 8877 5.856 10.384 3.095 -0.9386 0.6870 0.5184 17435TIP3 OH2 8878 11.605 3.967 4.263 -0.3709 -0.2418 0.6585 17435TIP3 H1 8879 11.662 4.041 4.284 0.6691 -0.6120 -0.7237 17435TIP3 H2 8880 11.527 4.007 4.223 0.8449 0.0815 -1.5264 17436TIP3 OH2 8881 6.216 2.972 10.533 -0.0979 -0.1856 0.3942 17436TIP3 H1 8882 6.193 2.980 10.441 -2.1017 0.4943 0.8882 17436TIP3 H2 8883 6.306 2.940 10.534 0.5118 1.3351 -1.7772 17437TIP3 OH2 8884 6.660 1.963 12.869 -0.1675 0.4007 -0.0135 17437TIP3 H1 8885 6.566 1.970 12.882 -0.4000 -0.2644 -1.1676 17437TIP3 H2 8886 6.693 2.052 12.884 -0.7587 0.3274 1.8935 17438TIP3 OH2 8887 7.346 6.078 0.286 -0.0569 -0.1878 -0.0041 17438TIP3 H1 8888 7.375 6.031 0.364 -1.9479 2.8328 2.7695 17438TIP3 H2 8889 7.250 6.077 0.291 -0.1880 2.6894 -0.5274 17439TIP3 OH2 8890 4.111 7.452 12.641 0.3524 0.2612 0.7553 17439TIP3 H1 8891 4.187 7.509 12.634 -1.1945 2.3566 0.2041 17439TIP3 H2 8892 4.146 7.370 12.675 3.0377 0.7140 -0.6849 17440TIP3 OH2 8893 2.961 2.993 0.191 -0.4369 -0.2138 0.1625 17440TIP3 H1 8894 2.867 2.979 0.194 -0.2962 -1.0994 0.7910 17440TIP3 H2 8895 2.984 2.987 0.098 -1.3120 2.3764 -0.3102 17441TIP3 OH2 8896 4.230 1.326 12.714 0.1662 0.3046 -0.2473 17441TIP3 H1 8897 4.313 1.347 12.671 0.9216 -0.6289 0.6906 17441TIP3 H2 8898 4.184 1.410 12.721 0.7701 0.7366 -1.3144 17442TIP3 OH2 8899 2.689 9.586 4.949 -0.3125 0.4440 -0.0672 17442TIP3 H1 8900 2.732 9.584 5.035 0.3338 0.9703 -0.3735 17442TIP3 H2 8901 2.678 9.679 4.930 1.6087 0.4289 -1.5573 17443TIP3 OH2 8902 7.323 6.396 0.364 -0.0481 -0.4045 0.0272 17443TIP3 H1 8903 7.275 6.479 0.367 -0.1186 -0.4809 2.0481 17443TIP3 H2 8904 7.272 6.342 0.303 0.3588 1.1980 -1.8425 17444TIP3 OH2 8905 0.111 3.804 3.139 -0.3684 0.4817 -0.5567 17444TIP3 H1 8906 0.195 3.820 3.182 -0.4501 -0.0918 -0.1651 17444TIP3 H2 8907 0.049 3.794 3.212 -0.9632 1.8140 -0.8493 17445TIP3 OH2 8908 7.421 8.289 4.123 -0.2983 0.0952 -0.0820 17445TIP3 H1 8909 7.420 8.369 4.176 -0.5930 0.0346 0.0026 17445TIP3 H2 8910 7.345 8.240 4.152 0.1361 -0.4298 0.1781 17446TIP3 OH2 8911 6.087 7.474 9.047 -0.7391 0.3495 0.3117 17446TIP3 H1 8912 6.122 7.444 8.963 0.0400 2.2910 -0.1157 17446TIP3 H2 8913 6.031 7.548 9.024 -0.7778 0.7011 1.4804 17447TIP3 OH2 8914 0.646 4.450 2.123 0.0852 -0.4221 -0.2917 17447TIP3 H1 8915 0.657 4.356 2.111 -0.7383 -0.3696 -1.7187 17447TIP3 H2 8916 0.703 4.472 2.196 0.6192 -1.9548 -0.2145 17448TIP3 OH2 8917 0.593 2.700 1.871 -0.0970 0.4119 0.3138 17448TIP3 H1 8918 0.554 2.692 1.958 -1.4201 1.4500 -0.1601 17448TIP3 H2 8919 0.564 2.621 1.824 -0.0090 0.2322 0.5563 17449TIP3 OH2 8920 3.171 0.605 0.067 0.2068 0.2299 0.0343 17449TIP3 H1 8921 3.259 0.570 0.082 -0.2573 -0.6568 0.8023 17449TIP3 H2 8922 3.167 0.617 -0.028 2.0196 2.7057 0.1611 17450TIP3 OH2 8923 3.999 0.655 13.244 0.0700 -0.2486 0.0411 17450TIP3 H1 8924 3.914 0.624 13.275 -0.1819 0.6797 0.2818 17450TIP3 H2 8925 3.996 0.750 13.252 0.4355 -0.0499 -1.7261 17451TIP3 OH2 8926 8.291 11.444 2.469 0.1320 -0.3676 0.0779 17451TIP3 H1 8927 8.314 11.455 2.377 -0.4788 -2.0010 -0.3087 17451TIP3 H2 8928 8.274 11.533 2.501 0.3119 0.2187 -1.3861 17452TIP3 OH2 8929 0.725 1.667 11.903 1.0745 -0.0781 0.0193 17452TIP3 H1 8930 0.813 1.637 11.880 1.0387 0.1469 -0.4060 17452TIP3 H2 8931 0.738 1.756 11.935 0.5842 1.4991 -3.6901 17453TIP3 OH2 8932 6.505 2.149 10.286 -0.2070 -0.0136 0.3329 17453TIP3 H1 8933 6.448 2.154 10.363 0.1874 -1.5375 0.7527 17453TIP3 H2 8934 6.577 2.209 10.306 -0.9147 0.8266 0.4249 17454TIP3 OH2 8935 4.007 4.045 9.697 -0.5189 -0.2222 0.0927 17454TIP3 H1 8936 3.985 3.952 9.700 -0.0049 -0.3201 1.3208 17454TIP3 H2 8937 3.944 4.087 9.756 0.8280 -0.1570 1.5513 17455TIP3 OH2 8938 1.620 6.797 12.204 -0.0212 -0.6037 -0.2179 17455TIP3 H1 8939 1.615 6.701 12.200 -0.3577 -0.5505 -2.0375 17455TIP3 H2 8940 1.712 6.816 12.184 0.3284 -0.5522 1.3081 17456TIP3 OH2 8941 5.810 7.448 11.987 -0.2227 0.1730 0.2085 17456TIP3 H1 8942 5.777 7.402 12.065 1.6201 -0.6126 0.5675 17456TIP3 H2 8943 5.750 7.421 11.918 -2.4749 1.6257 1.4667 17457TIP3 OH2 8944 0.160 8.399 9.083 0.2888 -0.2517 0.0865 17457TIP3 H1 8945 0.253 8.387 9.066 -0.2161 -1.9922 -1.7154 17457TIP3 H2 8946 0.135 8.322 9.135 0.0751 0.8803 1.7531 17458TIP3 OH2 8947 7.407 10.987 0.851 -0.6959 -0.2570 0.0089 17458TIP3 H1 8948 7.418 10.903 0.895 -2.7767 0.1375 1.3769 17458TIP3 H2 8949 7.474 11.043 0.890 0.2566 -1.0468 -0.4331 17459TIP3 OH2 8950 1.030 6.815 1.746 0.4720 -0.3472 0.0675 17459TIP3 H1 8951 1.055 6.816 1.654 -1.4667 -1.2749 -0.5016 17459TIP3 H2 8952 1.043 6.725 1.774 -1.0565 -0.5772 0.0809 17460TIP3 OH2 8953 10.998 9.574 5.253 0.0083 0.2017 0.1321 17460TIP3 H1 8954 11.070 9.544 5.198 -0.4272 -0.7660 0.0750 17460TIP3 H2 8955 10.926 9.515 5.233 0.1147 -0.8188 2.4369 17461TIP3 OH2 8956 8.495 11.121 8.392 0.4417 -0.1304 0.5038 17461TIP3 H1 8957 8.527 11.042 8.435 -0.2257 -0.2443 0.8069 17461TIP3 H2 8958 8.571 11.179 8.390 0.2364 0.3357 2.9476 17462TIP3 OH2 8959 10.287 2.473 11.822 0.1141 0.5367 0.3414 17462TIP3 H1 8960 10.308 2.416 11.749 0.3126 0.8340 0.1615 17462TIP3 H2 8961 10.240 2.418 11.884 0.3573 0.1677 0.1984 17463TIP3 OH2 8962 11.301 6.240 12.820 0.4955 -0.2165 0.1991 17463TIP3 H1 8963 11.247 6.160 12.820 1.5979 -0.9793 0.4769 17463TIP3 H2 8964 11.261 6.295 12.887 -1.8542 0.6038 -1.7287 17464TIP3 OH2 8965 4.341 0.273 9.262 -0.1892 0.0589 0.4536 17464TIP3 H1 8966 4.420 0.304 9.218 -0.8544 2.2143 0.6458 17464TIP3 H2 8967 4.300 0.353 9.297 -1.9342 -1.0988 1.1997 17465TIP3 OH2 8968 1.630 4.171 0.748 -0.3166 0.3468 -0.6989 17465TIP3 H1 8969 1.674 4.120 0.681 -0.7564 -1.2219 0.1444 17465TIP3 H2 8970 1.649 4.125 0.830 -0.6297 1.6232 0.1229 17466TIP3 OH2 8971 3.789 4.155 10.756 -0.1954 0.7389 -0.1573 17466TIP3 H1 8972 3.770 4.192 10.842 -2.7981 -0.0037 -0.3502 17466TIP3 H2 8973 3.882 4.130 10.761 -0.2001 0.9974 2.3017 17467TIP3 OH2 8974 2.746 1.930 11.546 -0.2941 -0.2591 -0.2930 17467TIP3 H1 8975 2.795 1.889 11.475 -1.2909 -0.9884 -0.5707 17467TIP3 H2 8976 2.758 1.870 11.620 0.3013 0.2278 0.0131 17468TIP3 OH2 8977 4.154 9.508 11.754 0.3094 0.5661 -0.1067 17468TIP3 H1 8978 4.219 9.575 11.732 -1.4411 3.2450 2.0917 17468TIP3 H2 8979 4.195 9.457 11.824 1.0142 0.4247 -0.6060 17469TIP3 OH2 8980 1.547 7.197 12.733 -0.3497 -0.2286 0.3136 17469TIP3 H1 8981 1.638 7.188 12.762 0.7011 1.4549 -2.1203 17469TIP3 H2 8982 1.496 7.195 12.814 1.8666 -0.6827 1.8097 17470TIP3 OH2 8983 1.381 7.420 3.632 0.5114 0.2225 0.1405 17470TIP3 H1 8984 1.380 7.329 3.602 -0.4064 0.2838 -0.0551 17470TIP3 H2 8985 1.333 7.419 3.714 1.2527 0.3954 0.5808 17471TIP3 OH2 8986 2.818 1.412 0.742 0.0024 0.6098 0.1164 17471TIP3 H1 8987 2.796 1.409 0.649 -0.5414 0.7772 0.2323 17471TIP3 H2 8988 2.737 1.442 0.785 0.3721 0.9416 0.5980 17472TIP3 OH2 8989 10.832 3.737 11.335 0.3299 0.2159 -0.8700 17472TIP3 H1 8990 10.760 3.772 11.388 0.5097 2.2114 -1.8243 17472TIP3 H2 8991 10.904 3.726 11.397 -0.2989 -0.2056 -0.2009 17473TIP3 OH2 8992 9.262 9.749 9.904 0.5619 0.0488 0.2510 17473TIP3 H1 8993 9.309 9.732 9.986 1.1365 0.5056 0.0291 17473TIP3 H2 8994 9.266 9.666 9.857 1.3419 0.1343 0.1486 17474TIP3 OH2 8995 3.753 1.946 0.585 0.1721 0.0844 0.6601 17474TIP3 H1 8996 3.847 1.960 0.570 0.0313 0.0497 -0.3436 17474TIP3 H2 8997 3.734 1.992 0.666 0.7736 1.3159 0.1266 17475TIP3 OH2 8998 0.154 4.095 11.650 -0.0820 0.4496 0.1540 17475TIP3 H1 8999 0.224 4.147 11.689 1.1008 0.3107 -1.6624 17475TIP3 H2 9000 0.140 4.133 11.563 -0.3119 -1.2295 -0.6064 17476TIP3 OH2 9001 10.979 4.197 10.059 0.3969 0.3945 -0.2358 17476TIP3 H1 9002 11.054 4.141 10.082 0.2425 0.0094 -0.6702 17476TIP3 H2 9003 10.947 4.229 10.144 -0.6142 -1.5989 0.2015 17477TIP3 OH2 9004 3.766 10.570 11.322 0.4920 -0.1085 0.4128 17477TIP3 H1 9005 3.823 10.586 11.247 -0.4893 -0.0693 -0.3444 17477TIP3 H2 9006 3.822 10.527 11.386 1.1039 -1.1089 -0.7438 17478TIP3 OH2 9007 10.509 1.041 3.560 0.0704 0.1802 -0.2639 17478TIP3 H1 9008 10.530 1.125 3.519 -0.1484 -0.5810 -2.0174 17478TIP3 H2 9009 10.584 1.022 3.616 -0.6001 2.2969 1.4945 17479TIP3 OH2 9010 2.748 1.401 9.605 -0.6109 -0.2965 0.3469 17479TIP3 H1 9011 2.778 1.474 9.659 1.8495 -1.0184 0.0644 17479TIP3 H2 9012 2.783 1.323 9.647 -1.7614 -1.1954 -0.2961 17480TIP3 OH2 9013 7.063 8.468 0.840 -0.1605 0.4161 -0.0470 17480TIP3 H1 9014 7.020 8.494 0.757 1.3837 0.0184 -1.0102 17480TIP3 H2 9015 7.078 8.374 0.831 1.4286 0.6456 -0.0083 17481TIP3 OH2 9016 4.483 9.934 1.335 -0.1184 0.1000 0.4334 17481TIP3 H1 9017 4.555 9.973 1.384 -0.6159 -0.0276 1.2883 17481TIP3 H2 9018 4.509 9.942 1.243 -0.0087 2.0303 0.5921 17482TIP3 OH2 9019 7.675 1.511 11.649 0.4943 -0.4300 0.2277 17482TIP3 H1 9020 7.711 1.472 11.570 -0.0045 -1.7132 0.6114 17482TIP3 H2 9021 7.649 1.600 11.622 1.0227 -0.5817 -0.8353 17483TIP3 OH2 9022 1.042 7.330 2.471 -0.4459 0.1989 0.2264 17483TIP3 H1 9023 1.126 7.376 2.468 -0.7021 0.6747 0.2884 17483TIP3 H2 9024 1.055 7.260 2.535 -0.3081 0.6910 0.7422 17484TIP3 OH2 9025 9.165 6.929 1.378 0.1735 0.3253 -0.4985 17484TIP3 H1 9026 9.239 6.986 1.401 0.1496 -0.3721 1.4413 17484TIP3 H2 9027 9.138 6.960 1.292 1.2153 2.1571 -0.2211 17485TIP3 OH2 9028 5.330 3.949 11.362 0.3696 0.4011 0.0299 17485TIP3 H1 9029 5.383 3.935 11.440 -1.1417 0.9307 1.1922 17485TIP3 H2 9030 5.272 4.022 11.385 0.9934 1.6870 -2.1671 17486TIP3 OH2 9031 0.490 8.154 12.576 -0.2526 -0.1633 -0.7758 17486TIP3 H1 9032 0.500 8.169 12.482 0.0444 1.5127 -0.5095 17486TIP3 H2 9033 0.413 8.206 12.601 -1.7707 -2.4189 -0.4579 17487TIP3 OH2 9034 3.034 2.764 0.326 0.4308 0.0513 0.1597 17487TIP3 H1 9035 3.000 2.678 0.304 2.5809 -0.8967 0.2712 17487TIP3 H2 9036 2.999 2.822 0.259 -0.2628 -1.0952 -0.4985 17488TIP3 OH2 9037 7.235 1.117 9.035 0.7467 -0.1386 0.3773 17488TIP3 H1 9038 7.229 1.120 8.940 0.5201 2.6800 0.3892 17488TIP3 H2 9039 7.318 1.159 9.055 0.2409 0.4064 1.4309 17489TIP3 OH2 9040 7.700 0.535 4.067 0.3932 0.0483 0.3620 17489TIP3 H1 9041 7.744 0.461 4.026 -0.7367 0.9125 -2.6544 17489TIP3 H2 9042 7.760 0.609 4.056 0.1128 0.2749 0.3283 17490TIP3 OH2 9043 9.151 3.794 11.198 0.0732 0.3324 -0.3608 17490TIP3 H1 9044 9.076 3.846 11.226 0.4161 0.4734 0.3062 17490TIP3 H2 9045 9.200 3.852 11.140 0.9102 1.0746 1.0499 17491TIP3 OH2 9046 8.541 11.093 12.411 -0.1086 -0.1920 0.6398 17491TIP3 H1 9047 8.616 11.133 12.368 -0.3032 -0.2600 0.2302 17491TIP3 H2 9048 8.507 11.031 12.347 -0.9115 0.3195 0.5557 17492TIP3 OH2 9049 5.349 0.310 12.081 -0.5366 -0.3880 -0.4539 17492TIP3 H1 9050 5.298 0.283 12.158 -0.1948 0.9355 0.2760 17492TIP3 H2 9051 5.309 0.263 12.008 -2.3819 0.0912 0.1917 17493TIP3 OH2 9052 5.486 10.023 12.047 0.3483 0.1092 0.2739 17493TIP3 H1 9053 5.517 10.112 12.063 1.0747 -0.5295 2.9383 17493TIP3 H2 9054 5.566 9.970 12.045 -0.1769 -0.7064 0.4864 17494TIP3 OH2 9055 8.939 8.295 4.111 -0.5309 -0.0167 -0.2628 17494TIP3 H1 9056 9.004 8.273 4.045 0.0757 1.6097 -0.2510 17494TIP3 H2 9057 8.983 8.358 4.169 -1.8234 0.4726 0.2338 17495TIP3 OH2 9058 7.905 2.459 10.140 0.5958 0.0280 0.4702 17495TIP3 H1 9059 7.976 2.444 10.202 0.6479 0.3701 0.4952 17495TIP3 H2 9060 7.943 2.515 10.072 0.0642 1.1460 1.0562 17496TIP3 OH2 9061 4.654 3.598 2.885 -0.4672 0.7765 -0.0472 17496TIP3 H1 9062 4.637 3.589 2.791 -0.3787 1.2886 -0.1161 17496TIP3 H2 9063 4.743 3.564 2.896 -0.3275 1.0796 -0.2165 17497TIP3 OH2 9064 2.850 2.598 2.203 -0.2886 -0.4674 0.2051 17497TIP3 H1 9065 2.886 2.664 2.143 3.2317 -1.2731 1.1955 17497TIP3 H2 9066 2.853 2.640 2.289 -0.5306 -1.0280 0.4921 17498TIP3 OH2 9067 2.124 10.425 12.353 -0.3725 0.1279 -0.0538 17498TIP3 H1 9068 2.053 10.403 12.413 -0.3667 -1.3501 -0.5414 17498TIP3 H2 9069 2.102 10.512 12.321 -2.5096 -0.6651 -0.9270 17499TIP3 OH2 9070 7.825 1.235 10.260 -0.3860 -0.2216 0.3240 17499TIP3 H1 9071 7.775 1.291 10.320 -0.4334 0.7073 -0.5625 17499TIP3 H2 9072 7.914 1.237 10.294 -0.3464 0.5690 0.1755 17500TIP3 OH2 9073 8.240 8.873 2.943 -0.1415 -0.1710 0.2798 17500TIP3 H1 9074 8.156 8.858 2.985 -0.1229 -0.1284 0.3338 17500TIP3 H2 9075 8.229 8.839 2.854 -0.0617 -0.6125 0.4333 17501TIP3 OH2 9076 2.163 9.791 1.061 0.1106 -0.2752 -0.0938 17501TIP3 H1 9077 2.191 9.763 1.148 -0.0601 0.7093 0.2868 17501TIP3 H2 9078 2.154 9.886 1.068 -1.5920 -0.3645 -0.6907 17502TIP3 OH2 9079 1.854 10.877 0.844 -0.7837 0.2527 0.1095 17502TIP3 H1 9080 1.765 10.912 0.839 -0.9977 -0.1706 0.7588 17502TIP3 H2 9081 1.844 10.785 0.818 -0.4032 0.4108 -0.5891 17503TIP3 OH2 9082 9.742 11.506 4.850 0.0612 -0.5531 -0.3280 17503TIP3 H1 9083 9.697 11.426 4.876 -1.4591 -0.1811 -1.6122 17503TIP3 H2 9084 9.835 11.486 4.859 -0.3072 -2.0548 0.4644 17504TIP3 OH2 9085 5.598 6.655 9.398 0.2682 0.3316 0.0298 17504TIP3 H1 9086 5.650 6.658 9.318 -1.7759 0.6637 -1.3923 17504TIP3 H2 9087 5.549 6.573 9.392 0.7416 -0.0717 1.4066 17505TIP3 OH2 9088 5.938 10.223 2.730 0.0328 -0.1080 -0.1258 17505TIP3 H1 9089 5.940 10.262 2.642 0.0200 0.4423 0.1129 17505TIP3 H2 9090 5.993 10.281 2.783 0.0462 -0.4418 0.2294 17506TIP3 OH2 9091 4.677 0.989 3.932 0.5131 -0.4962 -0.5295 17506TIP3 H1 9092 4.610 1.039 3.886 0.0983 -0.2658 0.3035 17506TIP3 H2 9093 4.702 1.044 4.006 0.2305 -1.3972 0.2629 17507TIP3 OH2 9094 10.353 5.809 10.257 0.0032 -0.2033 -0.7092 17507TIP3 H1 9095 10.371 5.851 10.341 -0.6174 0.2396 -0.7984 17507TIP3 H2 9096 10.432 5.757 10.239 -0.1381 -0.8645 0.4846 17508TIP3 OH2 9097 10.158 4.143 3.662 -0.0058 -0.3648 0.5451 17508TIP3 H1 9098 10.184 4.125 3.753 -0.9716 0.1291 0.9362 17508TIP3 H2 9099 10.223 4.098 3.609 -0.5860 -2.4041 1.4633 17509TIP3 OH2 9100 3.552 2.199 4.656 0.2511 -0.1143 0.3042 17509TIP3 H1 9101 3.571 2.109 4.682 -0.8755 -0.7349 -0.9437 17509TIP3 H2 9102 3.495 2.233 4.724 0.0609 -0.5953 0.3828 17510TIP3 OH2 9103 1.539 4.768 2.327 0.2733 -0.2871 -0.2234 17510TIP3 H1 9104 1.531 4.831 2.255 -0.0524 -0.1595 -0.0773 17510TIP3 H2 9105 1.542 4.683 2.284 -4.2151 -0.6412 -0.3119 17511TIP3 OH2 9106 4.849 9.233 12.578 0.1981 0.0689 -0.1256 17511TIP3 H1 9107 4.808 9.147 12.575 -0.3678 0.3549 -0.7598 17511TIP3 H2 9108 4.803 9.280 12.648 -0.4648 0.3347 -0.7292 17512TIP3 OH2 9109 4.556 8.958 12.038 -0.8491 0.1975 0.1471 17512TIP3 H1 9110 4.649 8.937 12.031 -1.5622 -3.5043 -0.3336 17512TIP3 H2 9111 4.543 8.975 12.131 0.1063 -0.6565 0.4620 17513TIP3 OH2 9112 1.296 0.157 2.307 0.4385 0.6589 -0.0581 17513TIP3 H1 9113 1.282 0.173 2.400 -0.3772 -1.3041 0.2280 17513TIP3 H2 9114 1.209 0.135 2.274 0.3941 2.9994 -1.7198 17514TIP3 OH2 9115 4.067 7.483 1.448 -0.1873 -0.7269 -0.0116 17514TIP3 H1 9116 4.006 7.539 1.400 -3.2252 -0.3648 3.8155 17514TIP3 H2 9117 4.044 7.394 1.422 -0.2776 -0.4830 -0.7881 17515TIP3 OH2 9118 7.776 11.182 8.673 0.3494 -0.6414 0.0206 17515TIP3 H1 9119 7.717 11.184 8.597 -0.0189 2.9131 0.1947 17515TIP3 H2 9120 7.719 11.200 8.747 0.6277 -4.5712 1.4026 17516TIP3 OH2 9121 4.847 9.190 2.486 -0.0362 0.1633 -0.7301 17516TIP3 H1 9122 4.920 9.152 2.534 -0.2442 0.9633 0.2572 17516TIP3 H2 9123 4.778 9.123 2.490 0.4349 -0.3554 -1.1686 17517TIP3 OH2 9124 1.493 0.451 0.266 -0.5994 -0.6749 -0.0281 17517TIP3 H1 9125 1.517 0.541 0.243 -1.3898 -0.3552 0.3439 17517TIP3 H2 9126 1.575 0.411 0.296 -0.4798 0.3292 1.0759 17518TIP3 OH2 9127 7.935 9.801 13.205 0.1812 0.2639 -0.4036 17518TIP3 H1 9128 7.967 9.891 13.204 1.3981 -0.0350 2.2789 17518TIP3 H2 9129 7.840 9.808 13.212 0.0987 1.2674 -2.1187 17519TIP3 OH2 9130 5.380 4.689 12.967 -0.4119 -0.3930 -0.0367 17519TIP3 H1 9131 5.437 4.663 13.039 3.5122 0.9157 -2.4037 17519TIP3 H2 9132 5.346 4.607 12.932 0.8824 -1.3341 0.8457 17520TIP3 OH2 9133 5.438 9.440 9.438 -0.0980 0.0656 -0.3988 17520TIP3 H1 9134 5.457 9.511 9.377 -1.8683 0.3829 -0.6376 17520TIP3 H2 9135 5.499 9.370 9.413 -0.0241 0.6035 -1.7913 17521TIP3 OH2 9136 2.379 0.717 11.921 -0.8837 -0.4197 0.9178 17521TIP3 H1 9137 2.325 0.650 11.880 -0.3126 -1.0683 1.1972 17521TIP3 H2 9138 2.372 0.793 11.863 -0.1630 -1.2819 -0.3508 17522TIP3 OH2 9139 9.963 8.347 4.325 -0.2123 -0.3927 0.5046 17522TIP3 H1 9140 9.922 8.280 4.381 -0.0885 -1.0065 -0.1179 17522TIP3 H2 9141 10.037 8.379 4.376 0.2135 -1.3167 0.5024 17523TIP3 OH2 9142 0.817 11.414 3.119 -0.5299 -0.4869 0.3253 17523TIP3 H1 9143 0.768 11.491 3.149 -1.0687 -0.0550 -1.5198 17523TIP3 H2 9144 0.907 11.446 3.108 -0.7906 -0.0290 -0.6218 17524TIP3 OH2 9145 10.704 7.111 1.326 0.0631 0.3719 0.4044 17524TIP3 H1 9146 10.775 7.128 1.387 -1.0632 -0.4883 2.0391 17524TIP3 H2 9147 10.640 7.179 1.344 -0.5796 -0.2944 0.7045 17525TIP3 OH2 9148 6.290 4.342 10.888 0.3098 0.8258 0.2699 17525TIP3 H1 9149 6.301 4.436 10.881 2.8439 0.4826 -2.3601 17525TIP3 H2 9150 6.257 4.315 10.802 0.3728 -0.7558 0.7049 17526TIP3 OH2 9151 4.971 7.411 0.659 -0.2571 0.3425 -0.3109 17526TIP3 H1 9152 5.015 7.493 0.683 1.1328 -0.3516 -0.3723 17526TIP3 H2 9153 4.910 7.436 0.590 -2.1857 1.8762 1.8077 17527TIP3 OH2 9154 3.397 7.603 13.369 0.4323 -0.1722 -0.7224 17527TIP3 H1 9155 3.397 7.515 13.407 0.0186 0.0855 -0.1115 17527TIP3 H2 9156 3.329 7.600 13.302 -0.8674 0.1841 0.5339 17528TIP3 OH2 9157 3.478 2.038 12.331 0.3076 -0.3809 -0.2730 17528TIP3 H1 9158 3.515 1.981 12.263 0.9098 -0.4590 0.1183 17528TIP3 H2 9159 3.550 2.055 12.390 0.3650 1.5157 -0.8337 17529TIP3 OH2 9160 10.242 11.393 1.087 0.1831 -0.0634 0.2735 17529TIP3 H1 9161 10.303 11.326 1.116 0.7264 -0.2645 -1.2726 17529TIP3 H2 9162 10.170 11.345 1.046 -0.3172 0.2330 0.7916 17530TIP3 OH2 9163 8.481 9.206 10.434 0.5813 -0.1164 -0.0268 17530TIP3 H1 9164 8.464 9.289 10.478 2.7476 -0.5891 1.8520 17530TIP3 H2 9165 8.397 9.159 10.440 -0.8258 2.0268 -1.5412 17531TIP3 OH2 9166 6.213 10.569 3.195 0.1364 0.2353 0.2591 17531TIP3 H1 9167 6.268 10.505 3.240 0.2709 -0.2039 -0.4981 17531TIP3 H2 9168 6.149 10.516 3.147 1.1250 0.5543 -1.5103 17532TIP3 OH2 9169 7.356 5.494 13.358 -0.1249 0.4953 -1.1999 17532TIP3 H1 9170 7.367 5.501 13.263 2.2372 0.7581 -0.9568 17532TIP3 H2 9171 7.442 5.472 13.391 -0.5925 1.6605 1.0251 17533TIP3 OH2 9172 1.875 1.000 2.683 -0.1675 0.3691 -0.3703 17533TIP3 H1 9173 1.885 0.976 2.775 0.5896 -1.9263 -0.9876 17533TIP3 H2 9174 1.852 1.093 2.684 1.6715 0.8667 2.0522 17534TIP3 OH2 9175 4.370 11.121 8.977 0.2763 -0.3871 -0.5503 17534TIP3 H1 9176 4.338 11.159 8.894 0.7677 -0.4008 -0.7463 17534TIP3 H2 9177 4.290 11.107 9.028 -0.0993 -0.9839 -1.2698 17535TIP3 OH2 9178 7.537 2.462 0.712 0.4165 0.0522 -0.4063 17535TIP3 H1 9179 7.444 2.448 0.695 0.5120 -2.3428 0.6208 17535TIP3 H2 9180 7.539 2.506 0.797 0.1968 -0.2098 -0.2611 17536TIP3 OH2 9181 5.056 2.753 10.927 -0.4894 -0.1443 -0.1547 17536TIP3 H1 9182 5.104 2.670 10.923 -1.0357 -0.5530 1.3944 17536TIP3 H2 9183 5.010 2.758 10.843 -1.7712 -2.2284 0.3709 17537TIP3 OH2 9184 2.115 1.455 3.350 0.4401 -0.1356 -0.0505 17537TIP3 H1 9185 2.166 1.410 3.417 -0.9266 -0.7727 0.5805 17537TIP3 H2 9186 2.096 1.387 3.285 -1.1045 -0.3496 0.5994 17538TIP3 OH2 9187 8.980 0.930 0.097 0.5443 0.6383 0.3537 17538TIP3 H1 9188 9.018 0.844 0.115 -0.6668 -0.6797 -2.6082 17538TIP3 H2 9189 9.055 0.985 0.077 1.2409 -0.4264 -0.0931 17539TIP3 OH2 9190 0.473 6.634 11.321 0.0898 0.0520 0.5365 17539TIP3 H1 9191 0.395 6.669 11.363 -1.7488 0.6449 -2.9971 17539TIP3 H2 9192 0.511 6.708 11.273 0.2013 -1.1643 -1.3674 17540TIP3 OH2 9193 5.038 1.640 9.621 0.0273 0.3310 -0.0397 17540TIP3 H1 9194 4.950 1.651 9.584 -0.0369 0.5575 0.1746 17540TIP3 H2 9195 5.087 1.593 9.554 -0.2029 0.3770 -0.2413 17541TIP3 OH2 9196 9.699 7.408 10.227 -0.0406 -0.1526 -0.1770 17541TIP3 H1 9197 9.697 7.396 10.133 1.6505 0.9034 -0.3986 17541TIP3 H2 9198 9.759 7.341 10.259 -1.0845 -0.9050 0.2388 17542TIP3 OH2 9199 3.010 5.621 1.274 -0.2522 0.3348 -0.1551 17542TIP3 H1 9200 3.094 5.602 1.233 -1.0106 -1.4053 -1.0598 17542TIP3 H2 9201 2.947 5.571 1.221 -1.8791 1.7663 0.3551 17543TIP3 OH2 9202 2.261 1.353 11.966 -0.5498 -0.2319 0.1918 17543TIP3 H1 9203 2.199 1.296 12.012 -0.6512 0.6754 1.2193 17543TIP3 H2 9204 2.261 1.434 12.017 2.0146 -0.4401 0.6227 17544TIP3 OH2 9205 1.845 0.963 11.345 -0.3795 0.3878 -0.1199 17544TIP3 H1 9206 1.847 1.055 11.321 0.8091 0.3804 -0.1193 17544TIP3 H2 9207 1.936 0.942 11.369 -0.1755 -1.2936 -2.0713 17545TIP3 OH2 9208 9.582 10.226 9.046 -0.1857 -0.2982 0.1978 17545TIP3 H1 9209 9.492 10.206 9.021 0.8726 -0.9108 -3.9852 17545TIP3 H2 9210 9.580 10.317 9.073 -2.0291 -0.2313 -0.0621 17546TIP3 OH2 9211 1.254 10.659 1.348 -0.2300 -0.4153 -0.4636 17546TIP3 H1 9212 1.161 10.651 1.328 -0.4457 0.6109 0.0967 17546TIP3 H2 9213 1.265 10.612 1.430 -0.6139 0.9644 0.4080 17547TIP3 OH2 9214 3.831 8.842 10.067 -0.0051 0.5474 -0.0825 17547TIP3 H1 9215 3.755 8.846 10.125 0.6906 -0.4009 0.9538 17547TIP3 H2 9216 3.795 8.815 9.982 -0.7236 -1.0525 0.6735 17548TIP3 OH2 9217 7.600 8.090 3.963 -0.1464 -0.1206 0.1345 17548TIP3 H1 9218 7.542 8.167 3.964 -0.2721 -0.2157 0.2815 17548TIP3 H2 9219 7.558 8.028 4.023 -0.9166 -0.9456 -1.2237 17549TIP3 OH2 9220 10.949 7.101 2.769 0.2582 -0.1225 -0.0974 17549TIP3 H1 9221 10.866 7.141 2.742 1.1117 0.9441 -1.2158 17549TIP3 H2 9222 11.012 7.128 2.703 2.0779 1.1437 2.0238 17550TIP3 OH2 9223 1.863 0.157 10.577 0.8228 -0.1624 0.5489 17550TIP3 H1 9224 1.777 0.188 10.607 0.4338 -0.2626 -0.4060 17550TIP3 H2 9225 1.915 0.236 10.565 1.2599 -0.1590 2.2093 17551TIP3 OH2 9226 9.665 0.805 10.269 -0.2755 0.1447 1.0761 17551TIP3 H1 9227 9.681 0.791 10.175 -1.5444 0.2147 0.8313 17551TIP3 H2 9228 9.651 0.718 10.305 -0.5697 0.1727 1.0362 17552TIP3 OH2 9229 3.146 0.370 9.393 -0.3513 0.4259 -0.2398 17552TIP3 H1 9230 3.226 0.348 9.442 -1.5325 -0.4345 1.4038 17552TIP3 H2 9231 3.140 0.304 9.325 -0.0643 0.0258 0.1195 17553TIP3 OH2 9232 0.886 7.096 3.888 -0.2258 -0.1214 -0.0483 17553TIP3 H1 9233 0.894 7.084 3.793 -1.0339 0.6167 -0.2211 17553TIP3 H2 9234 0.815 7.160 3.898 -0.8387 -0.9409 1.0903 17554TIP3 OH2 9235 5.201 2.014 9.045 -0.0063 0.1845 -0.4270 17554TIP3 H1 9236 5.278 2.033 8.992 0.1869 -0.5659 -0.4300 17554TIP3 H2 9237 5.135 2.077 9.016 1.0994 1.9601 0.7099 17555TIP3 OH2 9238 4.429 6.525 11.769 0.3988 0.0072 -0.8119 17555TIP3 H1 9239 4.394 6.474 11.696 0.3725 -1.8788 0.4325 17555TIP3 H2 9240 4.351 6.549 11.820 0.5831 -1.8945 0.5146 17556TIP3 OH2 9241 7.533 8.468 0.117 0.1806 0.8918 0.0063 17556TIP3 H1 9242 7.457 8.410 0.119 0.2502 0.8213 1.9766 17556TIP3 H2 9243 7.536 8.508 0.204 2.4338 0.8425 0.0088 17557TIP3 OH2 9244 4.812 9.710 9.320 -0.1506 -0.2865 -0.2274 17557TIP3 H1 9245 4.844 9.653 9.250 0.3649 1.3867 -1.4242 17557TIP3 H2 9246 4.879 9.778 9.328 0.4417 -1.0923 2.8268 17558TIP3 OH2 9247 5.127 3.409 3.733 0.4116 -0.0306 -0.5389 17558TIP3 H1 9248 5.040 3.440 3.757 0.3016 0.8612 -1.9914 17558TIP3 H2 9249 5.185 3.483 3.755 1.1455 -1.2471 2.1433 17559TIP3 OH2 9250 5.056 1.523 12.135 0.7238 -0.2458 0.5225 17559TIP3 H1 9251 5.039 1.560 12.048 -2.1208 0.3328 1.2245 17559TIP3 H2 9252 5.144 1.486 12.128 0.5750 -0.3073 -2.6325 17560TIP3 OH2 9253 1.358 10.291 3.337 0.6202 -0.1028 -0.1784 17560TIP3 H1 9254 1.317 10.303 3.251 0.5853 -0.2659 -0.1856 17560TIP3 H2 9255 1.388 10.200 3.337 0.2182 -0.2400 0.1491 17561TIP3 OH2 9256 5.998 2.866 13.254 0.5086 0.1620 0.6051 17561TIP3 H1 9257 5.954 2.940 13.296 2.3267 1.2100 0.8070 17561TIP3 H2 9258 6.076 2.905 13.214 1.0647 -1.5246 -0.0478 17562TIP3 OH2 9259 2.948 1.254 3.391 0.7387 -0.5817 -1.0426 17562TIP3 H1 9260 2.863 1.214 3.374 0.7632 -2.1428 1.8427 17562TIP3 H2 9261 3.000 1.234 3.313 -0.6093 -2.4276 -1.5420 17563TIP3 OH2 9262 6.515 10.926 12.029 0.0492 0.0151 0.8179 17563TIP3 H1 9263 6.483 10.902 11.941 1.5056 0.6523 0.0828 17563TIP3 H2 9264 6.575 10.855 12.052 1.0075 0.7046 0.5191 17564TIP3 OH2 9265 2.181 8.951 5.442 0.1047 -0.2686 0.0665 17564TIP3 H1 9266 2.221 9.026 5.486 -1.3622 0.5781 0.0021 17564TIP3 H2 9267 2.231 8.943 5.360 0.1727 0.7726 -0.0154 17565TIP3 OH2 9268 10.560 9.470 2.870 -0.1383 -0.5331 -0.8561 17565TIP3 H1 9269 10.616 9.457 2.794 -0.1641 -0.8824 -0.8179 17565TIP3 H2 9270 10.612 9.441 2.945 -0.3480 -0.8186 -0.8163 17566TIP3 OH2 9271 2.392 3.841 9.010 0.3445 -0.5045 -0.0083 17566TIP3 H1 9272 2.478 3.876 9.032 0.0723 0.7654 -0.8073 17566TIP3 H2 9273 2.348 3.914 8.966 -0.8449 -1.3890 -0.3265 17567TIP3 OH2 9274 9.762 10.907 8.607 -0.1199 0.5544 0.4138 17567TIP3 H1 9275 9.743 10.977 8.544 1.3652 1.5497 1.0122 17567TIP3 H2 9276 9.829 10.944 8.663 -0.7128 -0.6742 1.9896 17568TIP3 OH2 9277 7.113 6.671 1.370 -0.3333 -0.0919 -0.5678 17568TIP3 H1 9278 7.069 6.753 1.392 -0.8647 -0.3884 -0.5024 17568TIP3 H2 9279 7.085 6.652 1.281 0.0871 -0.0146 -0.7196 17569TIP3 OH2 9280 8.738 7.822 11.885 -0.3610 0.0189 -0.0781 17569TIP3 H1 9281 8.702 7.833 11.798 -2.7859 1.0495 0.9807 17569TIP3 H2 9282 8.684 7.753 11.925 0.4045 -0.1053 0.7956 17570TIP3 OH2 9283 4.607 2.750 10.014 0.7883 0.2073 -0.2006 17570TIP3 H1 9284 4.670 2.759 10.086 -0.7700 1.7091 1.0836 17570TIP3 H2 9285 4.564 2.666 10.030 1.7006 -0.3258 -0.4724 17571TIP3 OH2 9286 9.525 5.857 2.865 -0.1819 -0.1405 0.9003 17571TIP3 H1 9287 9.457 5.920 2.886 0.7265 1.1822 0.0246 17571TIP3 H2 9288 9.479 5.773 2.860 -1.7708 0.7245 0.2224 17572TIP3 OH2 9289 2.296 2.498 1.813 0.3818 -0.3866 -0.2669 17572TIP3 H1 9290 2.271 2.584 1.846 -0.3780 -1.1083 1.1076 17572TIP3 H2 9291 2.378 2.477 1.859 1.5614 0.3265 -1.9294 17573TIP3 OH2 9292 6.119 8.760 1.483 0.6510 0.3477 0.1776 17573TIP3 H1 9293 6.201 8.711 1.482 1.0369 0.9763 0.7871 17573TIP3 H2 9294 6.082 8.744 1.569 -1.0076 -1.7551 -0.8155 17574TIP3 OH2 9295 7.811 2.637 2.109 -0.0852 -0.0895 -0.7528 17574TIP3 H1 9296 7.861 2.706 2.152 -1.0649 1.1808 -1.5770 17574TIP3 H2 9297 7.805 2.666 2.017 -1.2442 -0.8324 -0.9243 17575TIP3 OH2 9298 2.570 10.081 4.742 -0.2007 0.3572 0.1503 17575TIP3 H1 9299 2.584 10.115 4.830 -0.0632 0.9660 -0.0996 17575TIP3 H2 9300 2.555 10.159 4.688 1.1987 0.1159 -0.6388 17576TIP3 OH2 9301 9.246 0.814 0.053 0.3064 -0.1383 0.1506 17576TIP3 H1 9302 9.258 0.789 0.144 3.0520 -0.8930 -0.3459 17576TIP3 H2 9303 9.310 0.882 0.037 0.2782 -0.4145 -1.3597 17577TIP3 OH2 9304 4.127 2.475 13.444 -0.0207 -0.2587 0.1135 17577TIP3 H1 9305 4.211 2.482 13.400 -0.2936 -0.2666 -0.4194 17577TIP3 H2 9306 4.087 2.561 13.433 0.9085 0.5558 2.4674 17578TIP3 OH2 9307 4.361 5.787 4.643 0.6252 0.2528 0.4442 17578TIP3 H1 9308 4.447 5.821 4.665 0.0853 1.1555 1.2593 17578TIP3 H2 9309 4.301 5.833 4.702 -0.3131 -1.0402 0.5504 17579TIP3 OH2 9310 0.732 9.468 0.916 0.8595 0.1103 0.4170 17579TIP3 H1 9311 0.761 9.378 0.899 1.6535 0.5914 -0.9653 17579TIP3 H2 9312 0.662 9.459 0.981 -0.0153 -1.6224 -0.6987 17580TIP3 OH2 9313 2.853 1.079 1.391 -0.1996 0.0755 -0.8938 17580TIP3 H1 9314 2.861 1.099 1.484 1.9741 -0.0422 -1.0026 17580TIP3 H2 9315 2.759 1.066 1.377 -0.6161 0.5430 1.1722 17581TIP3 OH2 9316 6.232 4.283 13.343 -0.6086 0.5235 -0.2701 17581TIP3 H1 9317 6.293 4.228 13.392 0.6552 0.3348 -1.9631 17581TIP3 H2 9318 6.167 4.221 13.309 -0.9329 0.5181 0.3590 17582TIP3 OH2 9319 1.270 5.693 0.986 -0.1433 -0.3133 -0.2664 17582TIP3 H1 9320 1.328 5.758 1.025 -0.5376 -0.2656 0.2331 17582TIP3 H2 9321 1.285 5.701 0.892 -2.4876 2.7035 -0.5150 17583TIP3 OH2 9322 5.578 3.650 4.230 0.1215 0.1828 -0.2646 17583TIP3 H1 9323 5.590 3.735 4.272 0.6442 0.3235 -0.6979 17583TIP3 H2 9324 5.543 3.671 4.143 1.2482 0.0215 -0.7730 17584TIP3 OH2 9325 4.323 9.316 10.816 -0.0369 -0.4607 -0.0722 17584TIP3 H1 9326 4.408 9.274 10.828 0.4481 0.1747 -1.0983 17584TIP3 H2 9327 4.260 9.252 10.848 0.8527 -0.7002 1.2660 17585TIP3 OH2 9328 7.068 11.401 12.595 -0.2710 0.0448 0.7287 17585TIP3 H1 9329 7.129 11.459 12.549 -0.7783 -0.5226 -0.7133 17585TIP3 H2 9330 7.047 11.448 12.676 1.2107 0.7459 0.7428 17586TIP3 OH2 9331 3.489 4.337 3.168 -0.0450 -0.3678 0.2735 17586TIP3 H1 9332 3.529 4.255 3.195 -2.2451 -1.2485 1.1058 17586TIP3 H2 9333 3.553 4.377 3.109 1.6341 -2.0322 0.8781 17587TIP3 OH2 9334 3.654 6.592 4.545 -0.0928 -0.1290 0.1996 17587TIP3 H1 9335 3.738 6.604 4.502 -1.2309 -1.8476 -2.8414 17587TIP3 H2 9336 3.658 6.505 4.583 -0.0514 0.3464 1.3366 17588TIP3 OH2 9337 2.121 10.764 2.222 0.0650 -0.1529 -0.2261 17588TIP3 H1 9338 2.186 10.705 2.259 -1.3426 -2.1739 -0.7575 17588TIP3 H2 9339 2.050 10.764 2.286 0.3152 1.5533 0.0824 17589TIP3 OH2 9340 2.271 9.449 13.278 -0.6285 -0.2061 0.5480 17589TIP3 H1 9341 2.296 9.479 13.190 1.0632 0.9284 1.3631 17589TIP3 H2 9342 2.334 9.379 13.298 0.7758 1.3378 1.8486 17590TIP3 OH2 9343 9.349 10.856 11.216 -0.3029 -0.6605 -0.2247 17590TIP3 H1 9344 9.322 10.771 11.183 0.4636 -0.8452 -0.4033 17590TIP3 H2 9345 9.435 10.841 11.255 -0.2689 -0.0221 -0.0329 17591TIP3 OH2 9346 1.178 11.068 13.033 0.0069 0.0989 -0.4777 17591TIP3 H1 9347 1.134 11.095 12.952 0.6522 0.4954 -0.7013 17591TIP3 H2 9348 1.154 11.135 13.097 -0.2438 -0.0420 -0.4218 17592TIP3 OH2 9349 4.337 1.646 0.532 0.3666 0.6385 0.2623 17592TIP3 H1 9350 4.346 1.637 0.437 0.5722 0.4623 0.2956 17592TIP3 H2 9351 4.275 1.577 0.556 0.7256 0.3324 0.3210 17593TIP3 OH2 9352 2.237 5.536 12.515 0.0272 0.2150 0.2102 17593TIP3 H1 9353 2.202 5.473 12.578 1.3013 -1.2088 -0.4557 17593TIP3 H2 9354 2.312 5.575 12.560 0.2366 0.0463 0.0061 17594TIP3 OH2 9355 9.650 3.478 2.054 -0.2168 0.5355 -0.7640 17594TIP3 H1 9356 9.576 3.498 2.111 1.2066 0.1419 1.3689 17594TIP3 H2 9357 9.638 3.386 2.030 -0.4437 0.4780 -0.4421 17595TIP3 OH2 9358 6.295 11.281 12.322 0.0767 0.1568 0.2307 17595TIP3 H1 9359 6.317 11.322 12.406 0.1503 -0.8056 0.6934 17595TIP3 H2 9360 6.372 11.228 12.300 -0.9432 -1.6620 0.8640 17596TIP3 OH2 9361 10.108 2.306 0.053 0.5475 0.5945 0.4305 17596TIP3 H1 9362 10.125 2.256 -0.027 2.2954 -1.5960 2.0587 17596TIP3 H2 9363 10.013 2.305 0.063 0.4671 -1.6694 -0.0958 17597TIP3 OH2 9364 5.563 10.814 11.039 0.0263 0.2687 0.0839 17597TIP3 H1 9365 5.555 10.764 11.120 -0.2342 -0.0638 -0.1503 17597TIP3 H2 9366 5.521 10.898 11.058 0.6058 0.4679 0.5257 17598TIP3 OH2 9367 9.122 10.419 12.658 0.4777 -0.2913 1.0184 17598TIP3 H1 9368 9.063 10.494 12.648 -0.9467 -1.6759 -4.1583 17598TIP3 H2 9369 9.209 10.457 12.661 -0.2989 1.6598 0.3721 17599TIP3 OH2 9370 6.528 9.103 11.628 -0.2089 0.5603 0.1209 17599TIP3 H1 9371 6.464 9.053 11.577 0.7853 0.7903 -1.4031 17599TIP3 H2 9372 6.521 9.066 11.717 -0.6177 -1.2177 -0.5993 17600TIP3 OH2 9373 3.860 11.448 2.007 0.2290 -0.1088 0.3882 17600TIP3 H1 9374 3.892 11.373 2.057 -0.2521 0.3429 1.3983 17600TIP3 H2 9375 3.925 11.461 1.938 -0.9588 -3.0358 -1.4544 17601TIP3 OH2 9376 11.249 4.828 11.065 0.0425 0.0885 0.3965 17601TIP3 H1 9377 11.344 4.835 11.065 -0.0158 0.9001 0.1404 17601TIP3 H2 9378 11.230 4.771 10.991 0.3202 -0.0617 0.4358 17602TIP3 OH2 9379 8.677 1.075 11.229 -0.2834 -0.1021 0.7470 17602TIP3 H1 9380 8.726 1.070 11.311 0.5873 1.7189 0.3856 17602TIP3 H2 9381 8.744 1.082 11.161 -1.0091 0.6496 0.0799 17603TIP3 OH2 9382 0.209 9.021 0.436 -0.6221 -0.5728 -0.3650 17603TIP3 H1 9383 0.128 9.044 0.483 -0.8616 -1.0226 -0.5566 17603TIP3 H2 9384 0.258 9.104 0.432 -0.5133 -0.5528 0.8362 17604TIP3 OH2 9385 4.277 2.914 0.467 0.6936 -0.5532 -0.7192 17604TIP3 H1 9386 4.287 2.999 0.509 -2.6033 -0.8303 0.9507 17604TIP3 H2 9387 4.271 2.852 0.540 -0.1767 -1.7522 -1.7639 17605TIP3 OH2 9388 3.023 10.358 10.153 -0.1642 -0.2932 0.6653 17605TIP3 H1 9389 3.018 10.414 10.231 0.7558 2.9415 -1.4271 17605TIP3 H2 9390 3.116 10.341 10.141 -0.2224 -0.0621 -0.1705 17606TIP3 OH2 9391 4.807 7.414 12.550 -0.3723 -0.0247 -0.6644 17606TIP3 H1 9392 4.816 7.345 12.615 0.7492 1.3424 0.7302 17606TIP3 H2 9393 4.883 7.404 12.493 -0.1948 0.0643 -0.4450 17607TIP3 OH2 9394 2.607 1.236 11.122 -0.1207 0.5630 -0.1425 17607TIP3 H1 9395 2.662 1.245 11.044 -1.2031 4.1545 -0.6617 17607TIP3 H2 9396 2.657 1.177 11.179 2.1594 0.2287 -2.3047 17608TIP3 OH2 9397 2.632 0.351 12.756 -0.3674 0.8254 0.5991 17608TIP3 H1 9398 2.649 0.273 12.808 1.4948 0.9349 0.2362 17608TIP3 H2 9399 2.675 0.422 12.804 2.2717 0.7751 -1.4556 17609TIP3 OH2 9400 0.106 9.295 9.740 0.3934 0.0944 -0.6894 17609TIP3 H1 9401 0.078 9.259 9.656 2.1894 -0.7395 -0.9939 17609TIP3 H2 9402 0.168 9.365 9.717 -0.9102 1.5143 -0.0565 17610TIP3 OH2 9403 4.234 4.308 11.984 -0.1105 0.6604 -0.1179 17610TIP3 H1 9404 4.257 4.224 11.945 -1.3952 0.7896 -1.2386 17610TIP3 H2 9405 4.309 4.364 11.968 -0.3503 0.5217 -1.9081 17611TIP3 OH2 9406 3.966 3.636 12.137 -0.3430 0.2110 0.3855 17611TIP3 H1 9407 3.907 3.709 12.157 -2.3028 -1.0578 -0.4401 17611TIP3 H2 9408 3.950 3.616 12.045 -0.4685 -1.7214 0.7673 17612TIP3 OH2 9409 9.205 0.086 0.174 0.7332 0.0019 -0.2268 17612TIP3 H1 9410 9.166 0.046 0.252 -0.5052 1.3672 -0.1146 17612TIP3 H2 9411 9.284 0.033 0.157 1.7636 0.4342 2.6863 17613TIP3 OH2 9412 11.110 1.092 1.767 -0.5865 0.2776 0.3044 17613TIP3 H1 9413 11.099 1.168 1.711 0.3667 -0.4898 -0.9771 17613TIP3 H2 9414 11.128 1.128 1.854 2.7158 1.6310 -0.7877 17614TIP3 OH2 9415 4.872 8.464 0.058 0.3888 -0.6600 -0.0722 17614TIP3 H1 9416 4.802 8.400 0.071 1.3617 -1.7604 -0.1373 17614TIP3 H2 9417 4.864 8.524 0.132 -0.1925 -1.1618 0.2796 17615TIP3 OH2 9418 6.662 1.436 1.501 -0.4976 -0.0013 0.7581 17615TIP3 H1 9419 6.708 1.464 1.580 0.9142 -1.7209 0.6057 17615TIP3 H2 9420 6.676 1.507 1.438 0.9198 0.0707 1.1205 17616TIP3 OH2 9421 7.091 5.552 11.668 0.3593 0.3958 -0.1985 17616TIP3 H1 9422 7.125 5.638 11.645 0.5515 1.0285 2.1443 17616TIP3 H2 9423 7.156 5.517 11.730 -1.0420 -0.2364 0.9631 17617TIP3 OH2 9424 5.516 3.660 3.968 0.2916 -0.4539 -0.2367 17617TIP3 H1 9425 5.591 3.665 3.909 -0.5178 1.1470 -1.1705 17617TIP3 H2 9426 5.441 3.641 3.912 -0.9903 3.8590 -0.3066 17618TIP3 OH2 9427 3.647 7.347 1.664 -0.2280 0.1322 0.4698 17618TIP3 H1 9428 3.660 7.256 1.640 0.7215 0.6485 -1.1502 17618TIP3 H2 9429 3.735 7.381 1.678 -0.4250 1.2244 -0.7342 17619TIP3 OH2 9430 5.226 4.980 12.730 0.0589 -0.2263 -0.0302 17619TIP3 H1 9431 5.225 5.065 12.684 0.9755 0.8577 1.8322 17619TIP3 H2 9432 5.253 5.002 12.819 -0.0068 -2.4674 0.5843 17620TIP3 OH2 9433 10.289 9.678 13.377 -0.6267 -0.2706 -1.2882 17620TIP3 H1 9434 10.222 9.656 13.442 -1.2524 1.1432 -1.4078 17620TIP3 H2 9435 10.284 9.773 13.369 0.8479 -0.2142 -1.9192 17621TIP3 OH2 9436 1.668 3.961 13.531 0.5163 -0.3317 0.1621 17621TIP3 H1 9437 1.703 4.044 13.562 0.4159 0.2588 -1.2458 17621TIP3 H2 9438 1.678 3.901 13.606 0.9117 0.8378 1.0706 17622TIP3 OH2 9439 1.899 9.486 3.719 -0.6671 0.3344 0.6143 17622TIP3 H1 9440 1.837 9.542 3.673 -1.9826 0.6892 2.6830 17622TIP3 H2 9441 1.977 9.539 3.730 -0.5039 0.3967 -0.7548 17623TIP3 OH2 9442 6.114 3.383 10.663 -0.2070 0.1212 0.1140 17623TIP3 H1 9443 6.061 3.351 10.590 -0.7880 -0.7994 0.9136 17623TIP3 H2 9444 6.051 3.416 10.727 0.3144 1.3087 0.0433 17624TIP3 OH2 9445 1.903 6.794 11.240 -0.0461 0.0698 -0.2131 17624TIP3 H1 9446 1.904 6.795 11.336 0.8343 0.2317 -0.2096 17624TIP3 H2 9447 1.961 6.721 11.217 -0.3633 -0.0531 -0.6211 17625TIP3 OH2 9448 4.225 6.492 0.651 0.1831 -0.2119 -0.1888 17625TIP3 H1 9449 4.238 6.406 0.610 2.0433 -0.4878 0.8302 17625TIP3 H2 9450 4.188 6.472 0.737 0.1705 0.0404 -0.1346 17626TIP3 OH2 9451 1.397 4.632 5.177 0.2584 0.0831 -0.3223 17626TIP3 H1 9452 1.305 4.658 5.180 0.2323 -0.0731 1.4183 17626TIP3 H2 9453 1.443 4.707 5.216 0.4662 -1.2421 2.1573 17627TIP3 OH2 9454 10.324 3.982 2.836 0.1036 -0.1087 0.0818 17627TIP3 H1 9455 10.302 4.056 2.779 -0.0226 -0.3263 -0.1527 17627TIP3 H2 9456 10.312 3.904 2.781 0.2199 -0.3056 0.3318 17628TIP3 OH2 9457 4.076 1.438 13.375 -0.3018 0.6442 -0.3110 17628TIP3 H1 9458 4.108 1.463 13.288 -1.7515 -0.4733 -1.2108 17628TIP3 H2 9459 4.030 1.355 13.361 0.2316 -0.0557 1.7021 17629TIP3 OH2 9460 1.975 8.162 11.601 0.5103 -0.0650 -0.1226 17629TIP3 H1 9461 1.997 8.141 11.510 1.3015 3.7456 -0.9617 17629TIP3 H2 9462 2.059 8.155 11.647 0.4818 -0.1973 -0.0918 17630TIP3 OH2 9463 11.615 8.278 8.568 -0.1683 0.0032 -0.3406 17630TIP3 H1 9464 11.563 8.221 8.511 -0.3881 -0.7082 0.5414 17630TIP3 H2 9465 11.612 8.234 8.653 2.3276 -0.3617 -0.3716 17631TIP3 OH2 9466 3.446 1.227 1.008 -0.4352 0.0433 0.6033 17631TIP3 H1 9467 3.481 1.204 1.094 0.3786 -2.0139 -0.2236 17631TIP3 H2 9468 3.374 1.288 1.027 0.0139 -0.0029 2.6892 17632TIP3 OH2 9469 2.249 5.218 2.705 0.4311 0.0044 0.1459 17632TIP3 H1 9470 2.186 5.158 2.665 -0.9569 1.2941 0.2933 17632TIP3 H2 9471 2.195 5.291 2.735 1.7109 0.1549 2.2693 17633TIP3 OH2 9472 0.035 0.395 10.841 -0.7175 0.4435 -0.6151 17633TIP3 H1 9473 0.090 0.453 10.894 2.8815 -1.9227 -1.3375 17633TIP3 H2 9474 -0.003 0.334 10.905 1.0616 -0.4636 -0.3452 17634TIP3 OH2 9475 8.632 9.194 0.215 0.0102 0.1440 -0.5801 17634TIP3 H1 9476 8.710 9.159 0.173 0.2159 -0.6914 0.4524 17634TIP3 H2 9477 8.563 9.130 0.195 -0.0049 -0.0017 -0.0769 17635TIP3 OH2 9478 5.046 9.450 0.357 0.2185 -0.7599 0.7708 17635TIP3 H1 9479 5.050 9.472 0.450 -0.2017 -1.7861 1.0520 17635TIP3 H2 9480 5.126 9.399 0.340 0.1517 -0.8250 0.6425 17636TIP3 OH2 9481 3.517 5.268 4.475 0.7708 0.3720 -0.0900 17636TIP3 H1 9482 3.528 5.266 4.380 0.4414 1.7868 -0.1665 17636TIP3 H2 9483 3.596 5.224 4.508 2.9794 3.4179 -0.9014 17637TIP3 OH2 9484 11.358 0.639 13.037 -0.0121 -0.2646 0.3384 17637TIP3 H1 9485 11.446 0.624 13.070 0.2376 0.9132 0.2560 17637TIP3 H2 9486 11.363 0.724 12.993 -1.1717 -0.2053 0.2835 17638TIP3 OH2 9487 3.592 7.624 1.541 -0.2489 -0.9486 -0.2548 17638TIP3 H1 9488 3.565 7.556 1.603 -0.8293 1.9492 3.0145 17638TIP3 H2 9489 3.527 7.693 1.551 1.8986 1.3577 -1.0604 17639TIP3 OH2 9490 5.955 4.932 13.543 -0.3797 0.1689 -0.2753 17639TIP3 H1 9491 5.884 4.920 13.605 -0.8129 -0.0716 -0.8100 17639TIP3 H2 9492 5.963 4.847 13.499 1.1639 -0.2603 0.7295 17640TIP3 OH2 9493 5.139 9.045 4.499 -0.3512 -0.2551 -0.1587 17640TIP3 H1 9494 5.096 9.044 4.414 1.1676 0.1069 -0.9652 17640TIP3 H2 9495 5.087 8.985 4.553 -0.4732 -1.6729 -1.7766 17641TIP3 OH2 9496 4.620 2.161 10.502 -0.7994 -0.1114 0.3615 17641TIP3 H1 9497 4.681 2.196 10.437 0.0009 0.6494 1.4892 17641TIP3 H2 9498 4.624 2.223 10.575 0.1890 -2.1776 2.2024 17642TIP3 OH2 9499 10.804 2.907 2.782 -0.3456 0.3935 0.1781 17642TIP3 H1 9500 10.849 2.831 2.819 -0.3126 1.0867 1.6120 17642TIP3 H2 9501 10.821 2.901 2.688 1.8089 0.0075 0.5409 17643TIP3 OH2 9502 5.155 5.929 3.704 -0.0235 0.0205 0.1787 17643TIP3 H1 9503 5.110 5.873 3.767 2.0061 -0.4291 1.2996 17643TIP3 H2 9504 5.084 5.974 3.658 -1.6008 -0.1372 2.2970 17644TIP3 OH2 9505 3.425 8.041 12.332 0.0723 0.7279 -0.3071 17644TIP3 H1 9506 3.406 8.032 12.425 -3.1279 -0.7848 -0.9856 17644TIP3 H2 9507 3.433 7.951 12.301 3.8868 1.1890 -1.1357 17645TIP3 OH2 9508 7.633 9.129 12.906 -0.5218 0.2839 -0.4020 17645TIP3 H1 9509 7.691 9.082 12.966 -0.9135 0.1063 -0.1597 17645TIP3 H2 9510 7.681 9.130 12.823 0.4525 1.3706 0.1411 17646TIP3 OH2 9511 1.373 4.743 3.889 -0.0070 0.4255 0.3346 17646TIP3 H1 9512 1.331 4.826 3.868 -0.5783 -0.2683 -1.4532 17646TIP3 H2 9513 1.311 4.676 3.860 0.4885 -0.6547 1.6169 17647TIP3 OH2 9514 6.365 1.931 9.960 -0.0568 0.3900 -0.2109 17647TIP3 H1 9515 6.348 1.843 9.928 1.4781 0.2862 -0.7783 17647TIP3 H2 9516 6.308 1.987 9.906 0.3391 -0.0729 -1.1256 17648TIP3 OH2 9517 4.795 2.616 1.689 0.4898 -0.0649 0.2241 17648TIP3 H1 9518 4.857 2.655 1.627 0.3345 -0.2946 -0.0797 17648TIP3 H2 9519 4.795 2.676 1.764 0.9603 0.0202 0.1605 17649TIP3 OH2 9520 9.771 5.248 10.190 0.2415 -0.1063 -0.9240 17649TIP3 H1 9521 9.681 5.267 10.214 0.4853 -2.0737 2.1556 17649TIP3 H2 9522 9.816 5.235 10.274 3.2848 0.2112 -2.3484 17650TIP3 OH2 9523 6.604 0.916 10.279 0.2720 0.1832 -0.0026 17650TIP3 H1 9524 6.675 0.945 10.221 0.2141 -0.5608 -0.4546 17650TIP3 H2 9525 6.539 0.987 10.274 0.9302 0.8295 0.3487 17651TIP3 OH2 9526 6.549 2.199 9.844 -0.1553 -0.1086 0.1594 17651TIP3 H1 9527 6.535 2.167 9.755 3.4059 2.1052 -1.4379 17651TIP3 H2 9528 6.611 2.137 9.883 2.3485 1.5432 -0.9259 17652TIP3 OH2 9529 7.579 7.457 2.880 0.3098 0.6832 -0.2547 17652TIP3 H1 9530 7.497 7.427 2.840 -1.7811 3.1994 1.7684 17652TIP3 H2 9531 7.638 7.471 2.806 -1.2053 -0.7683 -1.8300 17653TIP3 OH2 9532 11.206 8.219 13.112 -0.4769 0.2180 -0.3506 17653TIP3 H1 9533 11.232 8.134 13.148 1.2808 0.1728 -1.6650 17653TIP3 H2 9534 11.265 8.281 13.153 0.2044 0.4173 -1.6016 17654TIP3 OH2 9535 0.324 10.136 12.752 -0.3530 -0.3254 -0.1995 17654TIP3 H1 9536 0.310 10.231 12.745 -1.5765 -0.4807 -0.1080 17654TIP3 H2 9537 0.296 10.115 12.841 -0.1339 -0.7825 -0.2374 17655TIP3 OH2 9538 3.510 8.759 13.489 0.3913 -0.5730 0.2588 17655TIP3 H1 9539 3.435 8.800 13.446 -1.0204 -0.9411 2.2094 17655TIP3 H2 9540 3.517 8.672 13.449 1.4534 0.3798 -1.7299 17656TIP3 OH2 9541 5.806 10.976 9.235 -0.5704 0.8279 0.0112 17656TIP3 H1 9542 5.723 10.934 9.211 -0.6376 -0.2421 1.9525 17656TIP3 H2 9543 5.868 10.904 9.241 0.0471 1.3916 0.4571 17657TIP3 OH2 9544 3.278 5.556 3.088 0.7385 -0.3702 -0.3768 17657TIP3 H1 9545 3.261 5.530 2.998 1.7486 0.6657 -0.9061 17657TIP3 H2 9546 3.205 5.613 3.111 0.9876 0.1737 -0.9095 17658TIP3 OH2 9547 3.258 8.037 2.420 -0.4992 0.4131 -0.3928 17658TIP3 H1 9548 3.256 8.018 2.514 0.5370 -0.7657 -0.5818 17658TIP3 H2 9549 3.336 8.092 2.408 -1.1366 1.3300 -0.4547 17659TIP3 OH2 9550 5.584 1.212 10.385 -0.5863 1.2701 -0.3603 17659TIP3 H1 9551 5.607 1.242 10.473 -3.1884 2.7113 -0.0380 17659TIP3 H2 9552 5.599 1.288 10.329 1.7183 0.1538 -1.3654 17660TIP3 OH2 9553 11.336 3.759 2.571 0.1446 0.1863 0.4242 17660TIP3 H1 9554 11.273 3.762 2.498 -0.1834 -1.7579 0.5849 17660TIP3 H2 9555 11.316 3.837 2.622 -0.2382 1.1091 -1.0607 17661TIP3 OH2 9556 4.159 0.947 4.202 0.5699 -0.4569 0.6465 17661TIP3 H1 9557 4.083 0.902 4.239 1.4811 -1.8955 0.8628 17661TIP3 H2 9558 4.187 1.009 4.269 -1.8766 1.9895 -0.4028 17662TIP3 OH2 9559 2.858 6.168 12.601 0.4310 -0.0375 -0.1081 17662TIP3 H1 9560 2.930 6.207 12.651 -0.2480 -0.0775 0.9462 17662TIP3 H2 9561 2.884 6.076 12.590 -0.1718 -0.4857 1.7513 17663TIP3 OH2 9562 1.669 1.319 1.764 -0.1712 -0.2530 -0.0264 17663TIP3 H1 9563 1.694 1.409 1.787 -0.0628 0.0196 -1.1879 17663TIP3 H2 9564 1.598 1.299 1.826 -1.0946 1.1115 -0.5799 17664TIP3 OH2 9565 0.718 10.909 11.445 -0.1579 0.1706 0.3022 17664TIP3 H1 9566 0.695 10.985 11.498 2.8316 0.9237 0.7198 17664TIP3 H2 9567 0.714 10.941 11.355 -2.4442 -0.2909 0.1930 17665TIP3 OH2 9568 6.876 11.120 0.371 -0.2443 0.8147 0.2081 17665TIP3 H1 9569 6.911 11.085 0.453 -0.5488 -0.4772 -0.1987 17665TIP3 H2 9570 6.920 11.204 0.360 2.6681 -0.6627 -0.2069 17666TIP3 OH2 9571 5.255 11.602 2.876 -0.4580 -0.0625 -0.6071 17666TIP3 H1 9572 5.224 11.686 2.842 -0.6558 -0.0264 -0.3394 17666TIP3 H2 9573 5.204 11.588 2.956 -0.5556 -0.5192 -0.7442 17667TIP3 OH2 9574 3.269 10.931 11.223 -0.2067 0.3040 -0.6077 17667TIP3 H1 9575 3.222 10.960 11.301 0.4684 -0.0319 -0.0658 17667TIP3 H2 9576 3.207 10.946 11.151 -1.0605 0.0879 0.0530 17668TIP3 OH2 9577 0.971 0.708 2.454 0.2912 -0.4287 -0.9472 17668TIP3 H1 9578 0.939 0.773 2.391 0.8642 0.2047 -0.6001 17668TIP3 H2 9579 1.022 0.647 2.401 0.9430 0.2187 -1.0838 17669TIP3 OH2 9580 6.080 0.983 8.629 0.1102 0.1199 -0.6132 17669TIP3 H1 9581 6.043 0.895 8.636 -0.1547 0.3501 2.3291 17669TIP3 H2 9582 6.008 1.036 8.596 -1.6317 0.1119 2.7031 17670TIP3 OH2 9583 8.594 4.391 9.974 -0.1829 -0.6494 0.6866 17670TIP3 H1 9584 8.545 4.454 9.921 3.1095 -0.5988 -2.7330 17670TIP3 H2 9585 8.601 4.313 9.918 3.0596 -0.8102 1.1089 17671TIP3 OH2 9586 4.437 10.715 12.806 -0.2171 -0.5183 0.1776 17671TIP3 H1 9587 4.361 10.687 12.856 0.6940 -1.8515 0.8787 17671TIP3 H2 9588 4.511 10.706 12.867 0.2013 3.7673 0.5995 17672TIP3 OH2 9589 1.824 2.922 10.012 0.4522 0.2609 0.6479 17672TIP3 H1 9590 1.888 2.992 10.029 -0.9467 1.7877 -0.1244 17672TIP3 H2 9591 1.852 2.885 9.928 1.5067 -0.4987 1.3111 17673TIP3 OH2 9592 0.029 3.210 1.849 0.2923 0.1700 -0.1535 17673TIP3 H1 9593 -0.046 3.249 1.804 -0.6666 -0.5674 0.7572 17673TIP3 H2 9594 0.021 3.241 1.939 0.1738 -1.2018 0.3147 17674TIP3 OH2 9595 3.271 8.618 10.419 0.3039 0.5789 -0.0610 17674TIP3 H1 9596 3.310 8.646 10.502 -0.6319 2.1717 -0.1045 17674TIP3 H2 9597 3.181 8.595 10.441 0.4289 -0.2689 -0.4236 17675TIP3 OH2 9598 -0.007 4.227 0.400 0.6980 -0.3684 0.1068 17675TIP3 H1 9599 -0.062 4.236 0.478 0.7421 -0.9662 0.2122 17675TIP3 H2 9600 0.082 4.248 0.430 0.9529 -1.9689 0.5697 17676TIP3 OH2 9601 0.875 1.642 1.938 0.6902 -0.6557 -0.3575 17676TIP3 H1 9602 0.852 1.723 1.893 -1.9494 -1.0473 0.1334 17676TIP3 H2 9603 0.968 1.652 1.960 0.1947 2.7245 0.7141 17677TIP3 OH2 9604 6.594 1.754 8.531 -0.0341 -0.6781 0.1683 17677TIP3 H1 9605 6.627 1.817 8.595 -0.8387 -1.8552 1.8318 17677TIP3 H2 9606 6.672 1.713 8.495 0.4383 -0.9363 1.4295 17678TIP3 OH2 9607 2.289 4.280 11.268 -0.2517 0.4936 -0.2560 17678TIP3 H1 9608 2.236 4.359 11.276 -0.8891 0.1442 -0.8885 17678TIP3 H2 9609 2.277 4.235 11.352 -0.1722 0.8968 -0.0303 17679TIP3 OH2 9610 8.225 7.981 11.077 0.5869 -0.1272 0.8031 17679TIP3 H1 9611 8.298 8.022 11.032 1.0475 -2.5880 -0.9267 17679TIP3 H2 9612 8.187 7.922 11.012 -1.7244 -0.3884 2.2621 17680TIP3 OH2 9613 5.253 8.421 3.195 0.1553 0.0258 -0.4872 17680TIP3 H1 9614 5.324 8.379 3.146 -0.3763 -0.1744 -1.1032 17680TIP3 H2 9615 5.271 8.515 3.188 1.2045 -0.0524 0.6714 17681TIP3 OH2 9616 11.596 10.696 11.354 0.3263 0.0559 -0.2786 17681TIP3 H1 9617 11.558 10.635 11.291 -0.2599 -1.4049 1.4005 17681TIP3 H2 9618 11.691 10.685 11.344 0.2314 -0.5322 -0.5660 17682TIP3 OH2 9619 10.021 1.245 13.097 -0.2729 0.2335 -0.4782 17682TIP3 H1 9620 10.051 1.157 13.118 0.2901 0.5893 0.2499 17682TIP3 H2 9621 9.937 1.254 13.142 -0.8470 -0.2936 -1.4208 17683TIP3 OH2 9622 4.245 3.578 11.392 0.4044 0.5862 -0.0168 17683TIP3 H1 9623 4.336 3.581 11.422 0.5765 -0.7735 -0.3595 17683TIP3 H2 9624 4.239 3.498 11.340 -2.0155 -1.6531 3.3363 17684TIP3 OH2 9625 5.456 4.061 0.911 -0.0656 0.1544 0.5615 17684TIP3 H1 9626 5.532 4.116 0.891 -0.3786 0.1095 -0.8182 17684TIP3 H2 9627 5.402 4.064 0.832 -1.0017 -0.6468 1.1454 17685TIP3 OH2 9628 0.491 3.128 1.568 0.2827 0.2346 -0.2275 17685TIP3 H1 9629 0.461 3.135 1.478 0.4746 1.2419 -0.2248 17685TIP3 H2 9630 0.526 3.215 1.588 -0.7268 0.3463 1.1671 17686TIP3 OH2 9631 2.521 2.129 2.120 -0.5644 0.2543 0.0375 17686TIP3 H1 9632 2.453 2.179 2.074 0.0606 0.5823 -0.5512 17686TIP3 H2 9633 2.591 2.193 2.135 -1.8709 1.0108 4.1241 17687TIP3 OH2 9634 3.796 8.516 11.659 0.1722 0.0319 -0.4604 17687TIP3 H1 9635 3.799 8.605 11.694 -0.5250 0.3249 -1.1200 17687TIP3 H2 9636 3.870 8.512 11.598 0.0126 0.2735 -0.6749 17688TIP3 OH2 9637 0.521 4.713 3.767 -0.0320 0.6963 -0.1025 17688TIP3 H1 9638 0.547 4.795 3.809 2.0656 0.1501 -0.2265 17688TIP3 H2 9639 0.516 4.650 3.839 -0.8416 0.7433 -0.1121 17689TIP3 OH2 9640 7.887 4.471 10.980 0.2455 -0.6421 -0.1598 17689TIP3 H1 9641 7.979 4.449 10.965 0.6662 1.3144 -0.6042 17689TIP3 H2 9642 7.886 4.514 11.066 -0.3556 -1.1204 0.0828 17690TIP3 OH2 9643 9.193 3.168 11.330 0.1195 0.1843 0.0875 17690TIP3 H1 9644 9.238 3.252 11.323 0.4575 -0.0935 -1.5748 17690TIP3 H2 9645 9.144 3.160 11.248 -1.4262 -0.4119 1.0247 17691TIP3 OH2 9646 4.040 11.384 11.415 -0.4308 -0.5718 0.0307 17691TIP3 H1 9647 4.026 11.447 11.344 -1.1445 -0.4505 0.2675 17691TIP3 H2 9648 4.131 11.397 11.440 -0.0234 -0.9785 -1.1957 17692TIP3 OH2 9649 8.893 11.021 3.283 -0.3720 -0.0776 -0.0789 17692TIP3 H1 9650 8.830 11.089 3.306 0.6106 0.4710 1.0908 17692TIP3 H2 9651 8.840 10.951 3.244 -1.7583 0.1873 1.2416 17693TIP3 OH2 9652 8.035 5.126 12.029 0.6369 0.0202 -0.1213 17693TIP3 H1 9653 8.034 5.045 11.978 -2.6260 -0.7743 0.9689 17693TIP3 H2 9654 8.127 5.136 12.056 1.2909 -2.9411 -0.8741 17694TIP3 OH2 9655 11.019 4.664 0.698 -0.3074 0.1966 -0.0242 17694TIP3 H1 9656 10.926 4.643 0.703 -0.1326 -0.4769 0.6084 17694TIP3 H2 9657 11.050 4.658 0.789 0.7636 -1.6002 -0.4520 17695TIP3 OH2 9658 5.683 0.213 13.077 0.0580 0.3009 -0.0770 17695TIP3 H1 9659 5.689 0.119 13.095 1.2031 0.0259 -1.6702 17695TIP3 H2 9660 5.702 0.220 12.983 1.3328 2.2507 0.2785 17696TIP3 OH2 9661 5.606 0.917 10.368 0.4354 -0.0904 -0.0397 17696TIP3 H1 9662 5.571 0.846 10.422 -0.5185 0.1494 -0.3226 17696TIP3 H2 9663 5.563 0.995 10.401 -0.0259 0.0873 -1.0265 17697TIP3 OH2 9664 4.378 9.925 1.583 -0.5113 0.5757 -0.2942 17697TIP3 H1 9665 4.349 9.841 1.618 -1.5582 0.8060 -0.5596 17697TIP3 H2 9666 4.397 9.908 1.491 0.8636 0.2875 0.0172 17698TIP3 OH2 9667 2.588 1.630 0.702 -0.4052 0.3600 -0.4782 17698TIP3 H1 9668 2.538 1.670 0.773 1.1866 1.9637 -0.1960 17698TIP3 H2 9669 2.522 1.605 0.638 -1.5992 2.7739 -0.3126 17699TIP3 OH2 9670 4.447 5.130 4.534 -0.2084 -0.3912 -0.2412 17699TIP3 H1 9671 4.361 5.168 4.551 -0.2420 -0.5329 -0.0914 17699TIP3 H2 9672 4.506 5.177 4.592 -0.2600 -0.6077 -0.0127 17700TIP3 OH2 9673 7.591 11.393 13.543 -0.4267 0.3699 -0.9846 17700TIP3 H1 9674 7.498 11.391 13.562 -0.5466 -1.0653 -1.5555 17700TIP3 H2 9675 7.631 11.342 13.614 -0.1678 0.3253 -1.1601 17701TIP3 OH2 9676 11.496 11.245 10.356 -0.1494 -0.3421 0.2550 17701TIP3 H1 9677 11.412 11.211 10.386 0.5703 -0.3742 2.4125 17701TIP3 H2 9678 11.474 11.309 10.288 -1.6997 -2.5888 -1.5160 17702TIP3 OH2 9679 11.440 1.099 9.831 -0.5997 0.6285 0.2603 17702TIP3 H1 9680 11.503 1.032 9.806 -1.8502 0.3769 -2.5662 17702TIP3 H2 9681 11.356 1.054 9.834 -1.0775 1.5171 1.1926 17703TIP3 OH2 9682 11.254 10.920 12.143 0.3294 0.2965 -0.1999 17703TIP3 H1 9683 11.322 10.953 12.201 -0.5183 0.3795 0.7710 17703TIP3 H2 9684 11.253 10.982 12.070 -1.8319 3.1128 1.9819 17704TIP3 OH2 9685 7.848 8.410 3.834 -0.0182 -0.2804 0.3958 17704TIP3 H1 9686 7.856 8.315 3.831 -2.0248 -0.7353 3.7529 17704TIP3 H2 9687 7.935 8.441 3.858 1.2377 -0.9386 -2.8574 17705TIP3 OH2 9688 7.720 8.439 12.604 0.4175 0.1193 -0.1862 17705TIP3 H1 9689 7.634 8.472 12.579 0.3317 0.3108 0.3298 17705TIP3 H2 9690 7.739 8.485 12.686 0.3851 -0.9754 0.4478 17706TIP3 OH2 9691 7.442 4.124 1.396 -0.2163 -0.4638 0.1817 17706TIP3 H1 9692 7.451 4.089 1.308 -2.2502 -0.7771 0.0486 17706TIP3 H2 9693 7.351 4.153 1.401 -0.3672 -1.1182 2.3863 17707TIP3 OH2 9694 3.060 4.485 11.910 0.1279 -0.3596 -0.0175 17707TIP3 H1 9695 3.034 4.487 11.818 2.4595 -0.2788 -0.7390 17707TIP3 H2 9696 3.126 4.416 11.915 -0.9963 -1.3910 1.9368 17708TIP3 OH2 9697 4.479 0.690 2.802 -0.6635 0.4509 0.0599 17708TIP3 H1 9698 4.400 0.654 2.843 -1.1825 0.5404 -0.8222 17708TIP3 H2 9699 4.507 0.760 2.860 -1.1156 0.2777 0.4953 17709TIP3 OH2 9700 2.572 1.832 5.236 0.8883 -0.1366 -0.0328 17709TIP3 H1 9701 2.538 1.884 5.309 -0.8659 0.4680 -1.2159 17709TIP3 H2 9702 2.639 1.888 5.196 0.0788 0.6177 -0.3761 17710TIP3 OH2 9703 3.615 9.022 10.044 0.2551 0.2498 0.4432 17710TIP3 H1 9704 3.555 9.070 9.987 0.3773 0.9366 0.8851 17710TIP3 H2 9705 3.700 9.028 10.001 0.1000 -0.3526 0.0397 17711TIP3 OH2 9706 3.377 8.981 3.862 -0.2509 0.0442 -0.1479 17711TIP3 H1 9707 3.400 9.071 3.839 2.4958 -0.8808 -1.3811 17711TIP3 H2 9708 3.415 8.968 3.949 -0.4506 -0.0170 -0.0676 17712TIP3 OH2 9709 11.294 8.818 11.768 -0.4128 -0.0801 -0.0485 17712TIP3 H1 9710 11.326 8.767 11.694 0.4039 -0.0469 0.2708 17712TIP3 H2 9711 11.222 8.766 11.804 0.8401 -1.3808 0.6944 17713TIP3 OH2 9712 8.941 1.114 10.022 0.6801 -0.2230 0.2108 17713TIP3 H1 9713 8.881 1.066 9.965 -1.8513 1.0820 1.6280 17713TIP3 H2 9714 8.925 1.206 10.003 2.4674 0.1928 0.4791 17714TIP3 OH2 9715 1.159 10.270 12.137 -0.0493 0.2085 0.0667 17714TIP3 H1 9716 1.173 10.362 12.160 0.4768 0.1032 0.1792 17714TIP3 H2 9717 1.133 10.273 12.045 0.0288 0.4656 0.0513 17715TIP3 OH2 9718 9.074 10.062 8.534 -0.2947 -0.5300 -0.2173 17715TIP3 H1 9719 9.128 10.046 8.611 -1.1124 0.9978 0.6985 17715TIP3 H2 9720 9.080 10.156 8.518 -1.7854 -0.4908 -0.7536 17716TIP3 OH2 9721 8.763 6.666 11.392 0.1574 -0.0323 -0.4095 17716TIP3 H1 9722 8.828 6.715 11.341 2.4941 -2.1782 0.2879 17716TIP3 H2 9723 8.746 6.588 11.340 0.3072 -0.8260 0.6970 17717TIP3 OH2 9724 1.478 3.343 2.532 -0.3129 -0.6232 -0.2324 17717TIP3 H1 9725 1.510 3.428 2.504 0.0410 -0.7124 -0.0992 17717TIP3 H2 9726 1.439 3.359 2.618 1.8373 -1.0172 0.8655 17718TIP3 OH2 9727 9.077 11.470 1.256 -0.2628 -0.3761 0.1683 17718TIP3 H1 9728 8.993 11.435 1.286 -0.5177 -0.1512 -0.2674 17718TIP3 H2 9729 9.140 11.401 1.275 -0.5554 -0.5681 0.4530 17719TIP3 OH2 9730 4.734 2.842 11.726 -0.2269 -0.5040 -0.5205 17719TIP3 H1 9731 4.715 2.909 11.792 -0.3761 -1.3374 0.3043 17719TIP3 H2 9732 4.808 2.792 11.762 1.6166 0.7812 -2.2946 17720TIP3 OH2 9733 10.311 11.169 3.118 0.4932 -0.7004 0.2650 17720TIP3 H1 9734 10.230 11.177 3.068 1.0160 -1.3022 -0.7257 17720TIP3 H2 9735 10.284 11.147 3.206 -0.5283 1.6539 0.6179 17721TIP3 OH2 9736 7.132 10.869 11.674 0.1356 0.5921 0.4032 17721TIP3 H1 9737 7.139 10.960 11.701 0.3101 0.5761 0.4140 17721TIP3 H2 9738 7.154 10.819 11.752 -0.5135 0.5345 0.5543 17722TIP3 OH2 9739 7.483 10.294 9.944 -0.4505 -0.1509 0.0760 17722TIP3 H1 9740 7.543 10.358 9.905 0.2922 1.2229 3.1810 17722TIP3 H2 9741 7.506 10.211 9.902 0.6477 1.0452 -1.8862 17723TIP3 OH2 9742 2.467 3.350 10.679 0.2881 0.4242 0.2476 17723TIP3 H1 9743 2.465 3.437 10.717 -0.5087 0.2932 0.5100 17723TIP3 H2 9744 2.465 3.291 10.754 1.7836 0.1690 0.1192 17724TIP3 OH2 9745 3.349 2.288 4.418 -0.5302 -0.3823 -0.0693 17724TIP3 H1 9746 3.384 2.373 4.390 0.7602 -1.2200 -1.0981 17724TIP3 H2 9747 3.404 2.262 4.491 0.3124 -1.1660 -0.9496 17725TIP3 OH2 9748 7.192 8.441 10.007 0.8610 0.7008 0.5973 17725TIP3 H1 9749 7.097 8.447 10.018 0.4648 -0.9485 -1.3877 17725TIP3 H2 9750 7.215 8.519 9.957 -0.0131 -0.4135 -1.6900 17726TIP3 OH2 9751 2.150 11.088 1.642 -0.5047 -0.0666 -0.0901 17726TIP3 H1 9752 2.132 11.054 1.555 2.3961 -0.2338 -0.7442 17726TIP3 H2 9753 2.153 11.183 1.631 -1.2490 -0.0232 0.0788 17727TIP3 OH2 9754 3.806 10.684 11.602 -0.9322 -0.6297 -0.3605 17727TIP3 H1 9755 3.800 10.591 11.622 -1.9029 -0.5507 -0.2825 17727TIP3 H2 9756 3.728 10.704 11.551 -1.3078 0.3809 0.5653 17728TIP3 OH2 9757 7.303 3.253 12.706 0.3662 -0.0174 0.3880 17728TIP3 H1 9758 7.377 3.204 12.740 -1.3759 0.2508 5.2603 17728TIP3 H2 9759 7.226 3.199 12.725 -1.0361 1.0180 -1.7788 17729TIP3 OH2 9760 8.610 1.838 0.183 -0.4675 0.3157 0.1515 17729TIP3 H1 9761 8.542 1.889 0.227 -0.5387 0.8935 -0.5971 17729TIP3 H2 9762 8.562 1.780 0.123 -0.3176 0.5522 -0.2023 17730TIP3 OH2 9763 4.998 0.157 13.520 0.2104 -0.5337 0.1724 17730TIP3 H1 9764 4.996 0.065 13.545 1.2502 -0.4877 0.4604 17730TIP3 H2 9765 5.047 0.158 13.438 -1.0327 -0.3876 -0.6048 17731TIP3 OH2 9766 4.858 9.226 13.453 -0.0450 0.2211 0.2803 17731TIP3 H1 9767 4.800 9.239 13.378 -0.2927 2.0123 0.7285 17731TIP3 H2 9768 4.800 9.199 13.524 -0.2416 1.2472 0.5251 17732TIP3 OH2 9769 4.018 1.668 1.208 0.0847 0.2338 0.1275 17732TIP3 H1 9770 3.925 1.649 1.194 0.2964 -0.7162 -0.0183 17732TIP3 H2 9771 4.044 1.610 1.279 0.6419 0.2622 -0.0483 17733TIP3 OH2 9772 6.394 2.023 12.833 -1.0649 -0.0457 -0.7545 17733TIP3 H1 9773 6.379 2.115 12.811 -1.4064 -0.3386 -1.8461 17733TIP3 H2 9774 6.335 1.975 12.774 -1.6578 -0.9275 0.5132 17734TIP3 OH2 9775 10.468 2.999 9.098 0.2575 0.1884 0.1633 17734TIP3 H1 9776 10.538 3.017 9.161 -0.2476 -0.7875 1.0283 17734TIP3 H2 9777 10.462 2.904 9.095 -2.2702 0.2226 1.5653 17735TIP3 OH2 9778 3.250 0.587 3.432 0.1329 -0.2177 0.3421 17735TIP3 H1 9779 3.238 0.647 3.358 -3.3127 0.3991 1.2010 17735TIP3 H2 9780 3.225 0.501 3.397 0.0188 -0.2019 0.3833 17736TIP3 OH2 9781 8.910 4.412 2.097 0.0610 -0.2156 -0.2828 17736TIP3 H1 9782 8.883 4.320 2.089 0.2924 -0.3012 -0.1206 17736TIP3 H2 9783 8.941 4.436 2.010 0.1883 -0.3551 -0.2773 17737TIP3 OH2 9784 7.736 0.331 8.136 0.2725 -0.0843 0.1703 17737TIP3 H1 9785 7.719 0.269 8.064 -1.5292 -1.8927 2.0200 17737TIP3 H2 9786 7.789 0.282 8.198 2.1301 1.5823 0.0022 17738TIP3 OH2 9787 7.648 8.679 4.209 0.0171 -0.0927 -0.0454 17738TIP3 H1 9788 7.644 8.590 4.174 1.0483 -0.7990 1.4813 17738TIP3 H2 9789 7.715 8.722 4.157 -0.0393 -0.4140 -0.3878 17739TIP3 OH2 9790 9.305 8.961 1.492 -0.0403 0.1642 -0.6117 17739TIP3 H1 9791 9.278 9.031 1.551 -2.3417 -0.0408 -1.3418 17739TIP3 H2 9792 9.321 8.886 1.549 1.2679 0.9048 0.0499 17740TIP3 OH2 9793 5.295 9.121 3.342 -0.0812 0.0963 0.1783 17740TIP3 H1 9794 5.249 9.181 3.400 -0.5598 -0.8857 0.8432 17740TIP3 H2 9795 5.286 9.035 3.384 0.2311 -0.5122 -0.9550 17741TIP3 OH2 9796 8.882 11.336 2.484 -0.5184 0.1147 -0.1590 17741TIP3 H1 9797 8.870 11.275 2.556 1.3988 0.4616 0.5016 17741TIP3 H2 9798 8.793 11.351 2.451 -1.3508 -0.7088 1.5615 17742TIP3 OH2 9799 7.567 8.238 5.101 0.1260 -0.3114 0.3802 17742TIP3 H1 9800 7.525 8.222 5.185 -0.1546 -0.2423 0.2558 17742TIP3 H2 9801 7.508 8.298 5.056 0.7180 0.3584 0.4818 17743TIP3 OH2 9802 4.910 0.409 2.649 0.2223 -0.1665 -0.4372 17743TIP3 H1 9803 4.932 0.386 2.558 0.2178 -2.7061 0.1339 17743TIP3 H2 9804 4.820 0.442 2.644 0.2403 -0.2243 -1.3470 17744TIP3 OH2 9805 10.085 3.464 8.841 -0.4227 0.4027 0.0531 17744TIP3 H1 9806 10.158 3.446 8.900 0.3375 0.0597 -0.9684 17744TIP3 H2 9807 10.126 3.491 8.759 -1.4747 1.7424 -0.0614 17745TIP3 OH2 9808 2.824 3.111 11.416 0.2609 0.4465 -0.0311 17745TIP3 H1 9809 2.913 3.093 11.447 -0.0791 -0.2180 0.5967 17745TIP3 H2 9810 2.819 3.206 11.411 2.4317 0.5716 -4.3152 17746TIP3 OH2 9811 1.182 10.337 1.801 -0.2373 0.7464 0.7708 17746TIP3 H1 9812 1.275 10.355 1.810 -0.0556 0.8539 -0.9527 17746TIP3 H2 9813 1.178 10.248 1.766 -0.8099 0.5547 1.3079 17747TIP3 OH2 9814 2.974 3.307 8.838 -0.3169 0.0802 -0.6307 17747TIP3 H1 9815 2.919 3.379 8.867 0.2605 0.3131 -0.0806 17747TIP3 H2 9816 3.057 3.348 8.813 -0.0481 -0.3640 -0.4879 17748TIP3 OH2 9817 9.969 7.785 12.519 0.2068 -0.1908 -0.3988 17748TIP3 H1 9818 9.996 7.696 12.538 0.3898 -0.0862 -0.1690 17748TIP3 H2 9819 9.974 7.831 12.603 -1.1388 -0.2857 -0.2423 17749TIP3 OH2 9820 4.549 3.553 11.371 -0.0825 0.1326 0.4439 17749TIP3 H1 9821 4.546 3.459 11.352 1.1722 0.3772 -1.2281 17749TIP3 H2 9822 4.601 3.559 11.451 0.2007 -0.5789 0.3243 17750TIP3 OH2 9823 6.825 11.125 12.909 0.4823 -0.0163 -0.1568 17750TIP3 H1 9824 6.796 11.183 12.839 1.5540 2.0199 0.9780 17750TIP3 H2 9825 6.756 11.131 12.975 0.6231 0.0141 -0.0115 17751TIP3 OH2 9826 6.276 6.444 10.290 -0.1482 0.3486 -0.0772 17751TIP3 H1 9827 6.188 6.411 10.312 -0.3721 0.4519 -0.7924 17751TIP3 H2 9828 6.277 6.447 10.194 0.2190 1.4643 -0.0513 17752TIP3 OH2 9829 1.229 7.849 2.569 -0.0226 0.3957 -0.4855 17752TIP3 H1 9830 1.287 7.916 2.533 0.9713 -0.1118 0.1111 17752TIP3 H2 9831 1.164 7.834 2.501 -0.5835 2.3240 -0.4381 17753TIP3 OH2 9832 5.124 9.634 11.156 0.2361 0.0714 0.2998 17753TIP3 H1 9833 5.208 9.631 11.202 0.9407 -1.0213 -0.9925 17753TIP3 H2 9834 5.083 9.716 11.186 1.2762 0.0941 1.7566 17754TIP3 OH2 9835 5.841 2.858 10.328 -1.1574 -0.0053 0.3561 17754TIP3 H1 9836 5.867 2.836 10.417 -0.3633 -0.4469 0.0228 17754TIP3 H2 9837 5.914 2.909 10.293 -1.7435 0.7373 0.1661 17755TIP3 OH2 9838 3.430 7.746 1.298 0.3574 -0.7657 0.0458 17755TIP3 H1 9839 3.455 7.659 1.329 0.9844 -0.3563 0.7486 17755TIP3 H2 9840 3.340 7.737 1.269 0.8698 -1.9915 -1.2908 17756TIP3 OH2 9841 8.523 0.370 3.070 -0.0520 -0.2679 -0.3403 17756TIP3 H1 9842 8.604 0.375 3.119 0.6183 -2.2113 -1.1319 17756TIP3 H2 9843 8.530 0.439 3.004 0.4189 0.3197 0.3095 17757TIP3 OH2 9844 6.221 3.338 1.017 0.0581 0.5166 -0.1724 17757TIP3 H1 9845 6.235 3.319 1.109 0.9317 -1.7231 -0.6984 17757TIP3 H2 9846 6.303 3.315 0.974 -0.5857 0.7586 -1.6127 17758TIP3 OH2 9847 11.045 3.419 4.658 -0.4149 -0.5431 0.3275 17758TIP3 H1 9848 10.992 3.466 4.594 -0.1376 -2.4508 -1.3996 17758TIP3 H2 9849 10.992 3.342 4.680 0.0536 -0.5627 1.4492 17759TIP3 OH2 9850 11.328 8.809 13.508 0.1177 0.3585 -0.6027 17759TIP3 H1 9851 11.325 8.773 13.597 0.1262 0.6493 -0.4845 17759TIP3 H2 9852 11.421 8.822 13.490 0.0702 1.1679 -0.3007 17760TIP3 OH2 9853 8.253 1.498 13.249 -0.1480 -0.3697 -0.0897 17760TIP3 H1 9854 8.176 1.519 13.302 -0.1931 1.1936 -0.7306 17760TIP3 H2 9855 8.320 1.560 13.278 0.4114 -0.7352 -0.5738 17761TIP3 OH2 9856 11.176 9.900 2.256 -0.1132 0.5132 -0.5765 17761TIP3 H1 9857 11.119 9.826 2.279 -1.2174 1.2630 -0.8098 17761TIP3 H2 9858 11.264 9.869 2.276 -0.5275 -0.9440 -0.8642 17762TIP3 OH2 9859 8.486 10.302 3.770 -0.1451 -0.0233 0.5117 17762TIP3 H1 9860 8.488 10.390 3.807 0.0013 -0.0296 0.5201 17762TIP3 H2 9861 8.505 10.314 3.677 -1.0260 0.0433 0.3388 17763TIP3 OH2 9862 3.784 11.567 13.009 0.3309 0.5941 -0.1683 17763TIP3 H1 9863 3.815 11.568 12.919 -2.2846 0.4357 -1.1418 17763TIP3 H2 9864 3.789 11.476 13.036 0.9100 0.6108 -0.2118 17764TIP3 OH2 9865 5.964 10.494 9.146 -0.3894 -0.4757 0.4614 17764TIP3 H1 9866 6.030 10.507 9.077 1.9283 2.7745 3.0085 17764TIP3 H2 9867 5.911 10.573 9.144 0.6636 0.4174 3.1978 17765TIP3 OH2 9868 6.709 10.477 3.150 -0.1529 -0.1603 0.2263 17765TIP3 H1 9869 6.643 10.508 3.088 0.1598 0.9778 0.4444 17765TIP3 H2 9870 6.791 10.477 3.101 0.0884 0.7058 0.6188 17766TIP3 OH2 9871 1.943 10.396 4.396 -0.6461 -0.0144 0.5941 17766TIP3 H1 9872 1.904 10.356 4.320 0.0963 -0.3130 0.3609 17766TIP3 H2 9873 1.982 10.478 4.363 -1.7222 0.6711 0.9698 17767TIP3 OH2 9874 2.879 1.201 2.683 -0.0716 -0.1717 -0.3826 17767TIP3 H1 9875 2.792 1.164 2.700 -0.6375 0.8101 -1.0659 17767TIP3 H2 9876 2.929 1.127 2.648 -0.3746 -0.9490 0.7765 17768TIP3 OH2 9877 0.519 8.982 0.573 -0.3729 0.0002 -0.1464 17768TIP3 H1 9878 0.475 8.970 0.489 0.1225 0.1041 -0.4287 17768TIP3 H2 9879 0.505 9.074 0.595 1.0273 0.4670 -1.0279 17769TIP3 OH2 9880 0.222 4.840 12.152 0.0207 0.3019 -0.5881 17769TIP3 H1 9881 0.199 4.838 12.245 -0.5331 -0.2024 -0.7299 17769TIP3 H2 9882 0.184 4.923 12.121 -0.6343 0.0195 -0.5656 17770TIP3 OH2 9883 3.669 8.595 11.168 0.0780 -0.1325 -0.0029 17770TIP3 H1 9884 3.638 8.665 11.112 0.8564 0.3907 0.2014 17770TIP3 H2 9885 3.604 8.526 11.159 0.8317 -0.5956 -2.5724 17771TIP3 OH2 9886 7.849 5.985 2.814 -0.4758 0.4482 -0.3411 17771TIP3 H1 9887 7.886 6.007 2.729 1.7552 0.4655 0.5741 17771TIP3 H2 9888 7.885 5.899 2.836 1.7588 1.8398 1.9929 17772TIP3 OH2 9889 2.009 7.428 4.059 -0.0115 -0.2909 0.5433 17772TIP3 H1 9890 1.997 7.517 4.026 2.3276 0.0217 0.3510 17772TIP3 H2 9891 1.922 7.402 4.089 -0.9406 1.7231 -0.1834 17773TIP3 OH2 9892 11.074 8.813 4.986 -0.4115 0.3342 0.3945 17773TIP3 H1 9893 11.165 8.785 4.975 -0.0035 2.0404 -1.0668 17773TIP3 H2 9894 11.057 8.802 5.080 1.2238 -0.2095 0.6710 17774TIP3 OH2 9895 10.893 1.004 8.369 0.6021 0.0354 0.3561 17774TIP3 H1 9896 10.966 1.037 8.317 1.4274 -1.0874 0.7738 17774TIP3 H2 9897 10.928 0.997 8.457 0.2289 -1.2693 0.4102 17775TIP3 OH2 9898 2.476 6.088 4.365 0.3160 -0.5471 -0.4287 17775TIP3 H1 9899 2.565 6.115 4.342 0.5138 0.2132 1.0974 17775TIP3 H2 9900 2.487 6.002 4.407 0.5191 0.1467 0.9891 17776TIP3 OH2 9901 5.649 1.356 12.630 -0.0126 0.0659 -0.0731 17776TIP3 H1 9902 5.637 1.261 12.625 -1.0436 0.1700 0.2566 17776TIP3 H2 9903 5.738 1.368 12.661 0.0200 -0.8002 0.1704 17777TIP3 OH2 9904 10.542 0.529 9.614 -0.2190 0.4057 -0.0586 17777TIP3 H1 9905 10.494 0.579 9.680 -0.0900 0.2950 0.1227 17777TIP3 H2 9906 10.485 0.527 9.538 -0.4561 0.3687 0.1197 17778TIP3 OH2 9907 7.598 0.996 2.778 -0.0079 -0.0229 0.2639 17778TIP3 H1 9908 7.577 1.032 2.865 0.9544 0.3094 0.3769 17778TIP3 H2 9909 7.522 0.943 2.755 -0.6390 0.5532 0.9462 17779TIP3 OH2 9910 11.273 1.864 10.505 -0.4790 -0.2784 -0.6586 17779TIP3 H1 9911 11.302 1.784 10.460 -0.2189 -0.4776 -0.1377 17779TIP3 H2 9912 11.260 1.927 10.434 -1.5104 -1.0244 -1.1597 17780TIP3 OH2 9913 11.039 6.162 10.826 -0.1393 -0.1029 0.0781 17780TIP3 H1 9914 11.034 6.170 10.921 -3.1921 -1.6996 0.1854 17780TIP3 H2 9915 10.975 6.226 10.793 -1.4342 -1.6835 -0.6360 17781TIP3 OH2 9916 1.632 7.211 11.965 -0.1661 0.5405 0.4718 17781TIP3 H1 9917 1.578 7.155 11.908 1.2181 0.4328 -0.7891 17781TIP3 H2 9918 1.643 7.159 12.045 -0.2101 -0.3248 -0.0637 17782TIP3 OH2 9919 11.443 6.293 0.307 0.0017 -0.1195 -0.3102 17782TIP3 H1 9920 11.438 6.233 0.233 0.8564 -0.3483 -0.1949 17782TIP3 H2 9921 11.366 6.348 0.299 -0.7197 -1.1378 -0.5050 17783TIP3 OH2 9922 3.274 6.978 4.672 -0.0685 0.2106 1.0243 17783TIP3 H1 9923 3.344 7.026 4.627 -0.7279 -0.4282 -0.8006 17783TIP3 H2 9924 3.317 6.937 4.747 1.6913 -0.7181 -0.4073 17784TIP3 OH2 9925 7.604 9.145 4.333 -0.6337 -0.5117 0.1150 17784TIP3 H1 9926 7.591 9.240 4.335 -0.5663 -0.4895 2.4052 17784TIP3 H2 9927 7.693 9.134 4.298 -0.2341 0.3623 0.8033 17785TIP3 OH2 9928 8.733 9.643 11.670 0.5684 0.6850 0.5639 17785TIP3 H1 9929 8.720 9.565 11.617 0.8476 3.4961 -4.2842 17785TIP3 H2 9930 8.798 9.618 11.735 0.7235 -3.0164 -0.7709 17786TIP3 OH2 9931 8.150 8.780 11.957 0.3343 -0.8868 -0.0215 17786TIP3 H1 9932 8.152 8.686 11.972 0.8297 -0.8789 -0.0110 17786TIP3 H2 9933 8.069 8.795 11.909 -0.6970 -1.0686 1.5934 17787TIP3 OH2 9934 4.147 0.578 1.317 0.0631 -0.2493 0.1135 17787TIP3 H1 9935 4.107 0.553 1.400 0.4511 -0.1969 0.3166 17787TIP3 H2 9936 4.128 0.671 1.308 -1.2938 -0.5702 -0.5939 17788TIP3 OH2 9937 10.460 11.214 1.243 0.0820 -0.6778 -0.1070 17788TIP3 H1 9938 10.424 11.164 1.170 -0.4548 -0.5900 0.0968 17788TIP3 H2 9939 10.420 11.176 1.321 0.0666 -0.2693 0.0880 17789TIP3 OH2 9940 7.070 10.242 12.525 -0.5666 -0.4926 -0.4104 17789TIP3 H1 9941 7.149 10.219 12.573 -0.9247 0.2489 0.5487 17789TIP3 H2 9942 7.033 10.316 12.572 0.3530 1.9287 -3.1846 17790TIP3 OH2 9943 7.385 3.736 1.626 -0.0599 -0.2659 -0.0169 17790TIP3 H1 9944 7.425 3.792 1.693 0.4388 -1.4034 0.6741 17790TIP3 H2 9945 7.306 3.702 1.668 -0.5246 0.1407 -0.5432 17791TIP3 OH2 9946 6.159 11.623 3.709 -0.6214 -0.2545 0.1552 17791TIP3 H1 9947 6.202 11.597 3.790 -0.2059 -1.0279 -0.3024 17791TIP3 H2 9948 6.131 11.540 3.669 -0.4532 0.0827 -0.6878 17792TIP3 OH2 9949 4.582 5.633 2.126 0.1409 -0.3973 0.1560 17792TIP3 H1 9950 4.611 5.708 2.178 -2.9631 1.8953 -1.0935 17792TIP3 H2 9951 4.633 5.638 2.045 -0.4749 0.8415 -0.1843 17793TIP3 OH2 9952 10.431 11.288 10.922 -0.7107 -0.1579 -0.1540 17793TIP3 H1 9953 10.461 11.202 10.952 1.6450 0.9521 0.9348 17793TIP3 H2 9954 10.412 11.275 10.829 0.0138 -1.7571 -0.1212 17794TIP3 OH2 9955 5.997 9.484 11.063 -0.2255 0.1380 -0.5035 17794TIP3 H1 9956 5.983 9.396 11.029 0.8033 -0.8427 1.4422 17794TIP3 H2 9957 6.007 9.539 10.985 -0.8415 -1.4453 -1.7543 17795TIP3 OH2 9958 1.274 3.685 12.948 0.1186 0.1963 0.3213 17795TIP3 H1 9959 1.318 3.658 13.028 -1.1541 1.0734 1.3636 17795TIP3 H2 9960 1.279 3.608 12.890 -0.1622 -0.9514 1.7697 17796TIP3 OH2 9961 10.677 10.401 0.192 -0.2676 -0.5359 -0.4519 17796TIP3 H1 9962 10.768 10.421 0.213 -0.0140 -1.2189 -0.8561 17796TIP3 H2 9963 10.673 10.407 0.096 -1.0794 1.2282 -0.3463 17797TIP3 OH2 9964 6.237 3.650 2.130 0.3987 0.2137 0.0113 17797TIP3 H1 9965 6.277 3.646 2.217 -1.2381 -1.4457 0.7739 17797TIP3 H2 9966 6.307 3.679 2.072 2.1605 -0.7377 1.5496 17798TIP3 OH2 9967 10.161 10.390 3.574 0.3567 -0.3566 -0.1474 17798TIP3 H1 9968 10.203 10.395 3.660 -0.9300 1.7704 0.4293 17798TIP3 H2 9969 10.204 10.458 3.523 0.9754 -1.4779 -1.1604 17799TIP3 OH2 9970 1.874 0.062 8.787 0.0046 -0.1311 0.1635 17799TIP3 H1 9971 1.781 0.043 8.796 0.3113 -1.7428 0.3849 17799TIP3 H2 9972 1.914 0.028 8.867 1.0809 -1.9941 -1.0646 17800TIP3 OH2 9973 9.068 7.106 13.401 -0.8144 1.0107 0.6177 17800TIP3 H1 9974 9.152 7.146 13.378 0.7960 -2.6856 -0.5929 17800TIP3 H2 9975 9.044 7.054 13.325 -4.0258 1.5155 1.1472 17801TIP3 OH2 9976 4.184 4.231 0.926 0.1123 0.5253 0.1700 17801TIP3 H1 9977 4.141 4.283 0.994 -2.0198 -1.4773 0.4977 17801TIP3 H2 9978 4.150 4.266 0.844 -1.8907 -0.6600 0.4109 17802TIP3 OH2 9979 3.546 2.912 12.190 -0.1601 -0.9062 -0.2484 17802TIP3 H1 9980 3.489 2.988 12.206 -0.7550 -1.6598 1.4507 17802TIP3 H2 9981 3.634 2.949 12.188 -0.4125 -0.1864 0.9351 17803TIP3 OH2 9982 5.809 7.445 10.844 0.1553 -0.2357 -0.3916 17803TIP3 H1 9983 5.757 7.369 10.869 0.1274 -0.2559 -0.5111 17803TIP3 H2 9984 5.861 7.415 10.769 0.2918 -0.1970 -0.3118 17804TIP3 OH2 9985 5.450 3.181 8.556 -0.4743 0.4200 -0.4763 17804TIP3 H1 9986 5.538 3.215 8.570 -0.5731 -0.0831 1.7857 17804TIP3 H2 9987 5.463 3.098 8.510 0.0839 1.1300 -1.6375 17805TIP3 OH2 9988 4.822 9.564 0.212 0.1827 0.3160 -0.4258 17805TIP3 H1 9989 4.902 9.526 0.248 0.2865 0.8871 -0.0352 17805TIP3 H2 9990 4.830 9.551 0.117 0.5675 0.0400 -0.3571 17806TIP3 OH2 9991 7.503 1.022 12.951 0.9217 -0.5293 -0.0377 17806TIP3 H1 9992 7.552 0.943 12.929 1.9000 0.2478 -0.7581 17806TIP3 H2 9993 7.419 1.011 12.906 1.4340 -0.7190 -0.9737 17807TIP3 OH2 9994 9.863 7.755 1.420 0.0221 0.0475 0.5392 17807TIP3 H1 9995 9.926 7.728 1.486 0.0461 0.1870 0.5735 17807TIP3 H2 9996 9.916 7.778 1.343 0.0538 0.7353 0.7640 17808TIP3 OH2 9997 11.065 11.437 4.766 -0.0732 -0.0669 -0.5719 17808TIP3 H1 9998 11.053 11.386 4.846 0.1094 -0.1401 -0.5908 17808TIP3 H2 9999 11.081 11.371 4.698 -0.2139 -0.0039 -0.6640 17809TIP3 OH210000 8.379 9.463 3.776 0.5200 -0.4386 -0.7201 17809TIP3 H110001 8.442 9.403 3.735 1.4884 0.8064 -1.1203 17809TIP3 H210002 8.328 9.497 3.702 -0.3544 -1.1153 -0.4424 17810TIP3 OH210003 11.431 2.649 12.135 0.2366 -0.0651 -0.0445 17810TIP3 H110004 11.443 2.740 12.163 0.5470 -0.2227 0.3541 17810TIP3 H210005 11.499 2.601 12.182 -0.7925 -0.7149 0.8269 17811TIP3 OH210006 7.415 9.158 2.665 -0.4651 0.1665 0.4327 17811TIP3 H110007 7.510 9.149 2.679 -0.5870 0.9621 2.0075 17811TIP3 H210008 7.383 9.196 2.746 -2.0714 0.4482 -0.3054 17812TIP3 OH210009 2.716 0.153 12.361 0.0847 0.4618 0.0467 17812TIP3 H110010 2.655 0.203 12.414 -1.7605 -1.7787 0.2214 17812TIP3 H210011 2.773 0.109 12.424 -0.9122 -0.7421 0.1553 17813TIP3 OH210012 8.083 0.445 11.810 -0.5739 -0.0764 0.2980 17813TIP3 H110013 8.150 0.430 11.744 -0.5803 -0.1775 0.3139 17813TIP3 H210014 8.123 0.413 11.892 -0.6328 -0.1160 0.3113 17814TIP3 OH210015 6.099 5.675 3.314 0.3676 -0.6265 0.0650 17814TIP3 H110016 6.116 5.760 3.272 0.4148 -0.2418 0.8476 17814TIP3 H210017 6.027 5.637 3.264 0.7473 -0.3979 -0.6716 17815TIP3 OH210018 3.401 10.044 2.327 0.2018 -0.0093 -0.2408 17815TIP3 H110019 3.320 10.036 2.376 1.7327 0.0704 2.4988 17815TIP3 H210020 3.441 10.125 2.358 2.7967 -1.6185 1.0225 17816TIP3 OH210021 5.965 0.542 12.734 0.0852 -0.3825 -0.1251 17816TIP3 H110022 5.940 0.556 12.825 0.0429 -0.3423 -0.1431 17816TIP3 H210023 5.969 0.446 12.725 1.6869 -0.3752 0.3436 17817TIP3 OH210024 5.755 9.044 10.092 0.0132 0.7790 0.6111 17817TIP3 H110025 5.772 8.950 10.088 -0.6635 0.6779 -1.0690 17817TIP3 H210026 5.841 9.085 10.092 0.3281 0.1670 -0.8285 17818TIP3 OH210027 7.613 4.360 10.125 -0.1004 -1.0312 -0.4392 17818TIP3 H110028 7.592 4.355 10.032 -0.6598 2.2879 -0.5910 17818TIP3 H210029 7.529 4.354 10.170 0.1300 -2.2103 -0.1270 17819TIP3 OH210030 7.320 1.693 12.541 -0.6304 -0.3213 0.1094 17819TIP3 H110031 7.273 1.743 12.475 -0.3518 -0.5830 -0.2863 17819TIP3 H210032 7.401 1.742 12.556 0.4354 -1.4952 -1.4941 17820TIP3 OH210033 4.393 1.100 11.685 0.0225 -0.1114 -0.0622 17820TIP3 H110034 4.472 1.087 11.738 -0.7544 -0.4674 1.0283 17820TIP3 H210035 4.366 1.189 11.704 -0.3798 -0.3121 0.3221 17821TIP3 OH210036 5.334 2.456 0.074 -0.0375 -0.2477 0.6405 17821TIP3 H110037 5.416 2.409 0.055 -0.0592 -0.1135 0.2108 17821TIP3 H210038 5.290 2.463 -0.011 0.1141 0.8263 0.6386 17822TIP3 OH210039 4.476 9.748 0.886 0.1821 0.0105 0.2760 17822TIP3 H110040 4.434 9.701 0.958 0.0543 0.7103 0.6691 17822TIP3 H210041 4.404 9.787 0.837 0.3637 1.5817 1.2078 17823TIP3 OH210042 7.743 11.005 11.657 -0.1840 0.0078 -0.1402 17823TIP3 H110043 7.728 11.042 11.744 1.5813 0.9535 -0.2058 17823TIP3 H210044 7.696 11.065 11.598 0.6872 0.8172 -0.0356 17824TIP3 OH210045 0.246 1.506 13.186 -0.1181 0.2388 0.5242 17824TIP3 H110046 0.176 1.441 13.196 -1.5798 1.6701 0.1489 17824TIP3 H210047 0.326 1.460 13.211 -0.9399 -1.9769 -0.6914 17825TIP3 OH210048 4.601 4.097 12.998 0.3258 0.3465 0.1224 17825TIP3 H110049 4.620 4.035 12.928 1.7676 0.2133 0.6004 17825TIP3 H210050 4.648 4.177 12.973 -1.8311 1.4341 -0.6945 17826TIP3 OH210051 3.596 5.948 2.264 0.0018 -0.5212 0.3701 17826TIP3 H110052 3.538 5.900 2.324 -1.1684 -0.6044 -0.8033 17826TIP3 H210053 3.599 5.894 2.185 -0.7886 0.9943 -0.7285 17827TIP3 OH210054 2.796 1.010 4.521 0.4013 0.4526 0.0888 17827TIP3 H110055 2.711 0.986 4.483 0.0785 0.3989 0.8433 17827TIP3 H210056 2.857 0.945 4.486 -0.0266 -0.0237 0.2225 17828TIP3 OH210057 5.137 1.865 9.694 -0.2918 0.0159 -0.2124 17828TIP3 H110058 5.074 1.807 9.650 0.0144 -0.5661 0.1063 17828TIP3 H210059 5.199 1.806 9.735 1.7776 0.5864 -2.3402 17829TIP3 OH210060 8.726 0.500 2.949 -0.0905 -0.2197 -0.9203 17829TIP3 H110061 8.793 0.459 3.002 0.3127 0.4943 -0.8659 17829TIP3 H210062 8.754 0.592 2.941 0.0756 -0.3887 -2.6838 17830TIP3 OH210063 5.796 1.008 13.299 -0.0038 -0.0327 -0.1464 17830TIP3 H110064 5.876 0.955 13.300 1.4674 2.0252 -1.1610 17830TIP3 H210065 5.753 0.985 13.217 0.4280 0.0453 -0.4014 17831TIP3 OH210066 0.603 0.912 0.249 -0.5648 -0.0125 0.9407 17831TIP3 H110067 0.603 0.854 0.173 0.9942 1.5209 -0.3335 17831TIP3 H210068 0.624 0.855 0.323 0.3611 -1.1770 -0.1661 17832TIP3 OH210069 5.733 1.887 0.764 -0.0297 -0.1948 0.1888 17832TIP3 H110070 5.648 1.854 0.736 -0.3049 0.7314 -0.1057 17832TIP3 H210071 5.775 1.813 0.808 -2.6534 0.3759 4.1694 17833TIP3 OH210072 4.638 1.387 2.331 0.3396 -0.5574 0.6453 17833TIP3 H110073 4.666 1.472 2.296 -1.6250 -0.3981 -0.6672 17833TIP3 H210074 4.640 1.328 2.256 -2.9964 -0.4596 0.3484 17834TIP3 OH210075 11.073 0.614 10.692 0.7031 0.1666 0.4969 17834TIP3 H110076 11.056 0.522 10.711 -0.5595 -0.0585 -1.3814 17834TIP3 H210077 11.134 0.612 10.618 0.1320 0.7844 -0.0081 17835TIP3 OH210078 10.389 8.828 12.762 0.3353 0.0626 0.0260 17835TIP3 H110079 10.443 8.899 12.796 1.7441 -1.4658 1.1202 17835TIP3 H210080 10.301 8.845 12.796 0.3039 1.9903 -0.8851 17836TIP3 OH210081 8.913 2.581 1.173 0.6206 -0.3970 -0.0085 17836TIP3 H110082 8.881 2.650 1.232 0.5101 -0.2320 -0.2594 17836TIP3 H210083 8.834 2.548 1.130 0.5756 -1.2192 0.6790 17837TIP3 OH210084 10.721 11.388 9.625 -0.0962 0.3644 -0.4576 17837TIP3 H110085 10.690 11.340 9.549 -0.4479 2.3627 -1.6594 17837TIP3 H210086 10.643 11.432 9.660 0.1103 -0.3203 0.9145 17838TIP3 OH210087 1.875 10.995 9.436 0.6321 0.2526 -0.2229 17838TIP3 H110088 1.962 10.995 9.477 0.4523 1.1982 0.1926 17838TIP3 H210089 1.892 11.006 9.343 0.9885 -0.3017 -0.2235 17839TIP3 OH210090 8.326 4.012 0.175 -0.4468 1.4609 0.3533 17839TIP3 H110091 8.411 3.995 0.216 -0.7463 0.5890 0.6254 17839TIP3 H210092 8.327 3.961 0.094 0.2460 3.3800 -0.9216 17840TIP3 OH210093 3.242 6.110 2.754 -0.5751 -0.2134 -0.2305 17840TIP3 H110094 3.146 6.110 2.751 -0.5744 -1.2840 -0.5958 17840TIP3 H210095 3.266 6.200 2.730 -1.4823 0.1334 0.0817 17841TIP3 OH210096 3.473 5.758 12.175 -0.1974 -0.1633 0.1920 17841TIP3 H110097 3.513 5.673 12.157 -0.8589 -0.2476 -0.9349 17841TIP3 H210098 3.416 5.774 12.100 0.3308 1.5301 0.1263 17842TIP3 OH210099 1.610 5.064 9.771 0.4355 -0.3910 0.9125 17842TIP3 H110100 1.548 5.031 9.836 0.9628 -1.1934 1.0209 17842TIP3 H210101 1.609 5.159 9.782 -2.8884 -0.0354 -0.9702 17843TIP3 OH210102 9.645 11.268 4.952 -0.1119 -0.2589 -0.2012 17843TIP3 H110103 9.563 11.257 4.903 -0.1125 -0.3584 -0.1774 17843TIP3 H210104 9.682 11.180 4.957 0.1751 -0.1560 -0.5238 17844TIP3 OH210105 0.800 2.970 12.732 -0.3079 -0.2504 0.1687 17844TIP3 H110106 0.853 2.890 12.731 0.1066 -0.0553 2.3890 17844TIP3 H210107 0.864 3.041 12.735 -0.6645 0.2645 -2.2624 17845TIP3 OH210108 4.418 1.121 1.501 0.2785 -0.7335 0.0467 17845TIP3 H110109 4.423 1.071 1.583 -0.1561 -1.1186 -0.1538 17845TIP3 H210110 4.423 1.055 1.432 -0.3229 -0.5121 -0.2244 17846TIP3 OH210111 7.588 11.255 11.558 0.2239 0.9851 0.4214 17846TIP3 H110112 7.625 11.327 11.609 -0.2407 0.4260 1.5818 17846TIP3 H210113 7.498 11.282 11.541 0.2281 0.9485 0.3450 17847TIP3 OH210114 6.274 3.357 0.396 0.1853 -0.1695 0.0588 17847TIP3 H110115 6.293 3.441 0.437 0.4234 -0.5036 0.6400 17847TIP3 H210116 6.324 3.293 0.447 -0.0192 -0.6674 -0.3570 17848TIP3 OH210117 9.827 2.305 10.465 0.2126 -0.0725 -0.1327 17848TIP3 H110118 9.841 2.218 10.427 -1.6912 -0.3481 -0.2600 17848TIP3 H210119 9.827 2.289 10.560 -1.4631 -0.4774 -0.1672 17849TIP3 OH210120 8.440 7.262 8.568 -0.4841 0.1264 -0.3191 17849TIP3 H110121 8.448 7.229 8.657 -0.5136 -1.1173 -0.7648 17849TIP3 H210122 8.529 7.292 8.546 -0.7407 1.6655 0.5554 17850TIP3 OH210123 7.109 8.065 4.674 -0.3890 -0.0960 -0.0691 17850TIP3 H110124 7.173 8.008 4.718 0.7043 0.5471 -0.7626 17850TIP3 H210125 7.078 8.123 4.744 0.2392 -0.0318 0.1718 17851TIP3 OH210126 7.725 3.981 12.708 -0.7242 -0.5828 0.4996 17851TIP3 H110127 7.681 3.926 12.773 -0.6875 -0.1084 0.9352 17851TIP3 H210128 7.816 3.983 12.736 -0.2812 -2.0372 -0.7341 17852TIP3 OH210129 8.085 6.889 11.970 -0.0378 0.3785 -0.0382 17852TIP3 H110130 8.176 6.905 11.993 0.4856 -0.3682 -1.4482 17852TIP3 H210131 8.083 6.898 11.875 -1.8505 2.2765 0.1135 17853TIP3 OH210132 11.649 6.945 1.235 0.5764 0.2719 -0.4833 17853TIP3 H110133 11.557 6.959 1.256 0.3767 -0.4028 -0.8697 17853TIP3 H210134 11.648 6.882 1.163 1.3775 -1.2440 0.7546 17854TIP3 OH210135 6.724 1.302 10.576 -1.0525 0.0469 -0.2879 17854TIP3 H110136 6.727 1.378 10.518 2.0777 0.2403 -0.0398 17854TIP3 H210137 6.680 1.334 10.656 1.7157 2.2361 0.5154 17855TIP3 OH210138 1.131 2.424 0.644 -0.1518 -0.7221 -0.0794 17855TIP3 H110139 1.107 2.517 0.650 -0.7556 -0.9629 1.8830 17855TIP3 H210140 1.088 2.394 0.563 0.5280 0.8068 -1.0594 17856TIP3 OH210141 2.298 3.236 10.150 -0.0580 -0.0756 -0.2620 17856TIP3 H110142 2.272 3.189 10.229 -0.4271 0.2490 -0.1855 17856TIP3 H210143 2.233 3.306 10.141 0.1575 0.0762 -0.6833 17857TIP3 OH210144 10.400 3.596 3.175 0.0676 0.7753 0.9707 17857TIP3 H110145 10.493 3.572 3.178 -0.0721 0.2963 1.9021 17857TIP3 H210146 10.386 3.625 3.085 1.1872 1.1448 0.8919 17858TIP3 OH210147 7.588 11.580 12.136 -0.1613 -0.8678 0.1267 17858TIP3 H110148 7.616 11.617 12.219 1.4951 -1.1290 -0.2757 17858TIP3 H210149 7.493 11.595 12.133 -0.1115 -0.0963 1.6548 17859TIP3 OH210150 8.743 0.795 10.174 -0.3241 0.2893 -0.2835 17859TIP3 H110151 8.801 0.738 10.124 -0.2124 -0.5472 0.7851 17859TIP3 H210152 8.662 0.746 10.182 -1.0572 1.2535 -1.3401 17860TIP3 OH210153 7.712 9.832 0.648 -0.0962 0.0298 -0.4215 17860TIP3 H110154 7.666 9.915 0.663 0.3923 0.0822 0.9146 17860TIP3 H210155 7.660 9.767 0.696 -0.6647 -0.5296 -1.7306 17861TIP3 OH210156 6.762 5.232 11.277 -0.1312 -0.8652 -0.0609 17861TIP3 H110157 6.833 5.233 11.213 -0.8792 -0.7852 -0.8997 17861TIP3 H210158 6.801 5.272 11.356 0.9379 -1.4047 -0.2928 17862TIP3 OH210159 10.263 6.445 13.494 -0.1973 0.3680 -0.2379 17862TIP3 H110160 10.325 6.383 13.453 -0.2985 -0.4296 0.7696 17862TIP3 H210161 10.186 6.391 13.515 -1.8495 1.6071 -2.6897 17863TIP3 OH210162 6.257 2.881 1.709 -0.3333 -0.9154 -0.0371 17863TIP3 H110163 6.294 2.902 1.623 1.8994 0.0878 1.0825 17863TIP3 H210164 6.223 2.964 1.742 1.1031 -0.7290 1.0506 17864TIP3 OH210165 5.657 8.366 11.996 0.0521 0.5326 0.4490 17864TIP3 H110166 5.751 8.347 11.988 0.5090 1.4177 2.9511 17864TIP3 H210167 5.654 8.455 12.030 -1.7083 0.3945 0.7097 17865TIP3 OH210168 11.588 1.343 10.303 -0.2580 0.3534 0.0971 17865TIP3 H110169 11.648 1.358 10.376 0.7106 0.0301 -0.6094 17865TIP3 H210170 11.636 1.373 10.226 -1.1385 0.3871 -0.4552 17866TIP3 OH210171 2.134 11.525 9.910 -0.1967 0.2620 -0.3021 17866TIP3 H110172 2.189 11.540 9.987 -0.8607 -0.8843 0.4183 17866TIP3 H210173 2.159 11.437 9.879 0.6373 1.0092 -1.9059 17867TIP3 OH210174 0.238 6.694 0.533 0.0531 -0.9281 -0.4523 17867TIP3 H110175 0.293 6.662 0.461 0.7765 -0.7536 0.0086 17867TIP3 H210176 0.208 6.780 0.503 -0.3451 -1.2170 -0.8980 17868TIP3 OH210177 1.819 5.326 12.063 -0.0767 0.0717 0.1175 17868TIP3 H110178 1.895 5.303 12.116 -0.6813 2.4013 2.1687 17868TIP3 H210179 1.792 5.411 12.095 -1.3477 1.0365 -3.0973 17869TIP3 OH210180 5.645 1.029 1.282 -0.8081 -0.1780 0.2996 17869TIP3 H110181 5.586 1.104 1.286 -0.3043 0.1961 0.8894 17869TIP3 H210182 5.710 1.045 1.351 -1.2555 -1.6318 1.1098 17870TIP3 OH210183 3.245 9.740 2.185 0.5355 -0.1310 0.5477 17870TIP3 H110184 3.225 9.769 2.096 -2.5615 -2.4033 0.3367 17870TIP3 H210185 3.299 9.663 2.173 -0.5555 -0.9201 0.5232 17871TIP3 OH210186 7.604 10.544 1.641 -0.2603 0.6905 -0.0901 17871TIP3 H110187 7.661 10.476 1.605 -0.1779 1.4074 -1.3412 17871TIP3 H210188 7.566 10.504 1.720 -0.1568 -0.7769 -0.7623 17872TIP3 OH210189 0.497 0.526 1.017 0.1362 0.3852 0.3260 17872TIP3 H110190 0.517 0.590 0.949 0.3247 0.2738 0.2762 17872TIP3 H210191 0.568 0.536 1.081 0.4340 -0.1041 0.0812 17873TIP3 OH210192 11.365 4.473 1.338 0.0812 -0.2144 -0.2591 17873TIP3 H110193 11.324 4.411 1.399 2.4885 -0.6318 1.0587 17873TIP3 H210194 11.455 4.480 1.368 0.1906 3.1846 -1.0096 17874TIP3 OH210195 0.338 2.454 4.544 0.0392 -0.8172 0.4131 17874TIP3 H110196 0.264 2.492 4.592 -1.7578 -2.8212 -0.6106 17874TIP3 H210197 0.405 2.442 4.611 -0.3447 1.4497 1.2938 17875TIP3 OH210198 10.059 9.486 2.137 0.1684 -0.1926 0.0475 17875TIP3 H110199 10.025 9.572 2.160 -1.5232 -1.1838 1.5687 17875TIP3 H210200 10.152 9.490 2.158 0.4916 1.7152 -1.4438 17876TIP3 OH210201 3.743 0.643 1.761 0.1081 -0.3932 0.2260 17876TIP3 H110202 3.827 0.639 1.808 -0.7241 -0.9460 1.7274 17876TIP3 H210203 3.697 0.563 1.786 -0.5038 -0.5637 -1.3372 17877TIP3 OH210204 7.684 4.924 0.720 0.1014 -0.4178 -0.2287 17877TIP3 H110205 7.654 5.009 0.688 -1.0960 0.7352 3.5019 17877TIP3 H210206 7.751 4.897 0.657 0.3883 3.1690 -1.6779 17878TIP3 OH210207 9.207 1.767 9.307 0.0934 -0.2263 -0.0572 17878TIP3 H110208 9.230 1.701 9.372 1.4488 -0.1038 -0.3708 17878TIP3 H210209 9.250 1.847 9.338 -1.3882 0.5008 0.2349 17879TIP3 OH210210 8.568 3.889 10.912 -0.0142 0.9084 0.3829 17879TIP3 H110211 8.646 3.870 10.859 -0.6798 0.2417 -0.3777 17879TIP3 H210212 8.595 3.869 11.002 -0.0137 -1.7074 -0.1265 17880TIP3 OH210213 6.847 8.744 0.128 1.0762 -0.4448 -0.0500 17880TIP3 H110214 6.778 8.691 0.088 -1.7220 2.2519 0.8150 17880TIP3 H210215 6.815 8.765 0.215 3.8139 -0.3911 1.0531 17881TIP3 OH210216 8.411 6.689 8.519 0.3455 0.6443 -0.4820 17881TIP3 H110217 8.476 6.733 8.573 0.8232 0.2019 -0.6988 17881TIP3 H210218 8.370 6.760 8.469 0.4069 0.9637 -0.0786 17882TIP3 OH210219 7.787 10.695 12.886 0.6731 0.8029 -0.4367 17882TIP3 H110220 7.734 10.770 12.860 -0.7273 0.3898 1.0777 17882TIP3 H210221 7.841 10.727 12.958 -1.2285 -0.0018 1.4597 17883TIP3 OH210222 3.538 6.949 2.616 0.3407 0.0058 0.3549 17883TIP3 H110223 3.484 7.025 2.639 0.2580 -0.2189 0.9102 17883TIP3 H210224 3.628 6.981 2.617 0.5081 -0.3729 2.6683 17884TIP3 OH210225 5.966 1.169 11.147 -0.6596 -0.3610 -0.5000 17884TIP3 H110226 6.049 1.165 11.195 -1.2604 0.9792 0.7417 17884TIP3 H210227 5.977 1.108 11.075 0.5982 -1.9075 0.9066 17885TIP3 OH210228 5.459 6.916 4.983 -0.8133 -0.2613 0.1177 17885TIP3 H110229 5.474 6.822 4.983 -1.4080 -0.3568 -0.0121 17885TIP3 H210230 5.382 6.928 4.927 0.0168 0.4155 -0.9332 17886TIP3 OH210231 5.981 4.615 4.448 0.5618 0.1628 0.3471 17886TIP3 H110232 5.937 4.612 4.533 -0.6913 -0.0543 -0.2801 17886TIP3 H210233 5.968 4.705 4.418 0.3508 0.0388 0.0648 17887TIP3 OH210234 5.308 9.904 11.626 -0.3725 -0.0691 0.4949 17887TIP3 H110235 5.398 9.937 11.622 -0.4451 0.0715 -0.3024 17887TIP3 H210236 5.297 9.874 11.716 -0.8706 3.7296 1.9086 17888TIP3 OH210237 8.149 1.934 12.333 0.2012 0.4876 -0.1507 17888TIP3 H110238 8.176 2.005 12.274 -1.4940 0.3551 -1.1652 17888TIP3 H210239 8.091 1.977 12.397 0.3929 0.2707 0.1705 17889TIP3 OH210240 3.199 11.255 2.043 -0.1891 -0.3573 -0.5793 17889TIP3 H110241 3.177 11.200 2.119 0.1582 -0.2443 -0.3926 17889TIP3 H210242 3.139 11.329 2.050 0.5948 0.2210 0.2355 17890TIP3 OH210243 11.611 9.085 0.566 -0.2677 0.4038 -0.0968 17890TIP3 H110244 11.668 9.159 0.585 -0.7063 1.0347 -1.1267 17890TIP3 H210245 11.593 9.045 0.651 -1.3098 2.4225 0.6858 17891TIP3 OH210246 11.486 8.411 4.045 -0.0812 0.1256 0.3371 17891TIP3 H110247 11.571 8.431 4.083 -0.4478 0.1999 1.1366 17891TIP3 H210248 11.441 8.361 4.113 0.5876 -3.0345 -1.3341 17892TIP3 OH210249 2.733 7.415 3.270 -0.0546 0.1145 0.4009 17892TIP3 H110250 2.759 7.444 3.358 -0.4178 0.6009 0.3529 17892TIP3 H210251 2.641 7.439 3.264 -0.3330 -0.9090 0.2926 17893TIP3 OH210252 4.743 4.610 13.245 0.1187 -0.4509 -0.5519 17893TIP3 H110253 4.651 4.591 13.230 -0.1494 -0.3462 0.7808 17893TIP3 H210254 4.767 4.673 13.177 -1.0852 0.3279 -0.2863 17894TIP3 OH210255 10.847 7.254 1.027 0.4016 0.3719 -0.1947 17894TIP3 H110256 10.755 7.251 1.055 0.4638 -1.6219 -0.1218 17894TIP3 H210257 10.889 7.182 1.074 2.7683 3.0495 2.2288 17895TIP3 OH210258 10.443 3.452 12.707 0.7626 -0.5676 -0.0237 17895TIP3 H110259 10.437 3.357 12.722 -0.3675 -0.5653 -0.3517 17895TIP3 H210260 10.404 3.491 12.786 2.3731 -0.3210 0.6861 17896TIP3 OH210261 9.871 7.003 11.972 -0.6281 0.0875 0.0516 17896TIP3 H110262 9.796 6.954 12.007 -1.2347 1.6368 1.0484 17896TIP3 H210263 9.913 7.039 12.050 1.0579 -0.5617 -0.5155 17897TIP3 OH210264 10.173 7.263 3.853 0.0527 0.5849 0.4895 17897TIP3 H110265 10.101 7.268 3.791 -0.8201 -2.2645 1.1279 17897TIP3 H210266 10.241 7.319 3.815 -1.4958 1.2324 -1.4997 17898TIP3 OH210267 8.243 3.315 0.479 -0.6027 -0.0743 -0.2317 17898TIP3 H110268 8.195 3.233 0.465 -1.6185 0.3630 0.6187 17898TIP3 H210269 8.251 3.353 0.392 -0.5598 -0.8246 -0.5672 17899TIP3 OH210270 4.821 1.059 13.512 0.1905 0.0379 -0.3049 17899TIP3 H110271 4.759 0.993 13.544 0.4770 -0.4279 -0.6913 17899TIP3 H210272 4.851 1.025 13.428 0.2449 0.7314 -0.5699 17900TIP3 OH210273 4.851 10.964 0.054 -0.4077 -0.0092 -0.2904 17900TIP3 H110274 4.778 11.015 0.089 0.3213 1.0070 -0.1843 17900TIP3 H210275 4.926 11.023 0.062 0.6763 -1.4490 0.7634 17901TIP3 OH210276 9.679 10.081 8.263 0.0871 -0.2758 0.0995 17901TIP3 H110277 9.761 10.052 8.302 0.8984 1.8910 0.1223 17901TIP3 H210278 9.613 10.023 8.301 1.5788 -2.1032 0.0271 17902TIP3 OH210279 10.177 0.942 11.919 -0.0626 0.1213 -0.4969 17902TIP3 H110280 10.188 0.900 11.834 -0.5732 0.3505 -0.6747 17902TIP3 H210281 10.090 0.915 11.949 -0.7316 1.6620 -0.9585 17903TIP3 OH210282 7.227 0.286 10.421 -0.0731 -0.1508 0.0599 17903TIP3 H110283 7.322 0.281 10.432 0.1423 0.3193 -1.4017 17903TIP3 H210284 7.200 0.358 10.477 0.2016 -1.2386 1.6609 17904TIP3 OH210285 6.627 6.317 1.384 -0.1045 -0.1773 -0.7196 17904TIP3 H110286 6.606 6.310 1.291 -2.1381 1.8703 -0.5025 17904TIP3 H210287 6.543 6.311 1.429 0.6826 0.1745 0.8990 17905TIP3 OH210288 5.863 8.262 10.334 0.3359 0.1220 0.3206 17905TIP3 H110289 5.897 8.267 10.245 1.3161 -0.2660 0.6609 17905TIP3 H210290 5.772 8.290 10.327 0.5573 0.6012 -0.7130 17906TIP3 OH210291 1.307 4.462 12.495 0.2839 0.0776 -0.3440 17906TIP3 H110292 1.372 4.396 12.470 0.8277 0.6479 -0.4781 17906TIP3 H210293 1.341 4.543 12.458 0.0047 0.5687 0.4541 17907TIP3 OH210294 3.216 9.138 0.501 0.2621 -0.2593 -0.3214 17907TIP3 H110295 3.219 9.233 0.486 0.0219 -0.2851 -0.5371 17907TIP3 H210296 3.123 9.117 0.496 0.1541 -0.2689 1.2131 17908TIP3 OH210297 10.714 7.603 1.564 0.2624 0.4494 -0.8490 17908TIP3 H110298 10.658 7.607 1.642 -1.8681 1.0127 -2.3154 17908TIP3 H210299 10.692 7.682 1.515 -0.2310 -1.0237 -3.1388 17909TIP3 OH210300 6.728 3.080 1.994 0.4452 0.0459 -0.1295 17909TIP3 H110301 6.640 3.046 2.011 0.0892 1.2771 0.6000 17909TIP3 H210302 6.762 3.024 1.925 -1.6195 0.7002 -1.7693 17910TIP3 OH210303 10.459 5.661 13.514 0.8139 -0.2547 0.1225 17910TIP3 H110304 10.388 5.703 13.467 0.5403 -0.1870 0.5911 17910TIP3 H210305 10.438 5.567 13.511 -0.2485 -0.1056 1.7796 17911TIP3 OH210306 10.468 11.014 10.982 -0.2399 -0.2971 -0.4650 17911TIP3 H110307 10.527 10.972 10.919 -1.3335 -0.4659 -1.4064 17911TIP3 H210308 10.502 10.989 11.068 1.9281 0.7804 -0.9169 17912TIP3 OH210309 5.981 9.487 11.671 -0.5227 0.6313 -0.0041 17912TIP3 H110310 6.052 9.551 11.678 -0.6735 1.2088 -2.6220 17912TIP3 H210311 6.016 9.418 11.615 -1.7149 0.5226 -0.6652 17913TIP3 OH210312 7.049 8.187 12.493 0.0993 0.5865 0.1865 17913TIP3 H110313 6.970 8.170 12.442 1.5736 -1.4728 -1.6041 17913TIP3 H210314 7.121 8.165 12.433 1.9849 0.0620 2.4979 17914TIP3 OH210315 10.752 6.475 11.171 0.4383 0.0335 0.8261 17914TIP3 H110316 10.707 6.467 11.086 0.9504 0.8269 0.4672 17914TIP3 H210317 10.744 6.568 11.192 0.8261 -0.0592 1.3730 17915TIP3 OH210318 8.081 11.397 0.348 -0.6005 0.8322 0.5958 17915TIP3 H110319 8.105 11.475 0.397 -1.1421 -0.5711 3.3288 17915TIP3 H210320 8.115 11.412 0.260 1.0149 3.2748 1.5225 17916TIP3 OH210321 10.845 8.736 3.494 0.3018 0.2074 0.4221 17916TIP3 H110322 10.877 8.646 3.494 1.0705 0.4435 1.9050 17916TIP3 H210323 10.750 8.729 3.501 0.5008 -0.5685 4.5031 17917TIP3 OH210324 3.861 5.926 13.181 -0.5183 -0.4462 -0.3030 17917TIP3 H110325 3.860 5.875 13.262 -0.9412 0.3038 0.1710 17917TIP3 H210326 3.901 6.010 13.206 1.1585 -0.8870 -1.3062 17918TIP3 OH210327 8.481 7.088 9.509 -0.0619 0.1495 -0.2630 17918TIP3 H110328 8.530 7.072 9.590 1.0647 0.4745 -0.8611 17918TIP3 H210329 8.499 7.179 9.489 -1.7750 0.5808 0.0456 17919TIP3 OH210330 2.421 2.428 3.113 0.3004 -0.0886 0.5051 17919TIP3 H110331 2.502 2.478 3.122 0.1985 -0.0352 1.1871 17919TIP3 H210332 2.368 2.479 3.051 -0.2576 1.2638 2.0446 17920TIP3 OH210333 3.424 2.607 10.100 0.2631 -0.6644 -0.0142 17920TIP3 H110334 3.375 2.688 10.088 0.0716 -0.6139 1.0671 17920TIP3 H210335 3.357 2.540 10.110 0.3140 -0.3999 2.8964 17921TIP3 OH210336 8.203 1.473 10.232 -0.0359 -0.3434 0.0763 17921TIP3 H110337 8.139 1.529 10.276 -1.8735 -1.5015 -1.0202 17921TIP3 H210338 8.248 1.428 10.303 -1.6944 -0.8463 0.8572 17922TIP3 OH210339 11.127 0.634 10.205 -0.3292 0.3227 0.0776 17922TIP3 H110340 11.038 0.669 10.204 -0.1620 0.8041 0.7036 17922TIP3 H210341 11.177 0.694 10.150 -0.4665 -0.1683 -0.5856 17923TIP3 OH210342 0.312 0.820 10.627 0.4152 -0.0358 0.1034 17923TIP3 H110343 0.262 0.900 10.642 1.1061 -0.0045 2.5910 17923TIP3 H210344 0.324 0.781 10.714 -1.0585 -3.6031 -1.0890 17924TIP3 OH210345 10.447 6.964 11.640 0.1765 -0.0197 -0.1429 17924TIP3 H110346 10.496 6.999 11.566 -0.2366 -0.3954 -0.6027 17924TIP3 H210347 10.470 7.021 11.713 0.9042 0.1063 -0.4647 17925TIP3 OH210348 1.543 6.642 13.534 0.5691 0.2940 -0.2256 17925TIP3 H110349 1.473 6.590 13.494 0.2352 0.0251 0.6959 17925TIP3 H210350 1.509 6.732 13.533 0.0465 0.1157 0.5404 17926TIP3 OH210351 9.677 10.170 0.048 0.5186 -0.4483 0.6614 17926TIP3 H110352 9.637 10.177 0.135 1.0886 -0.9134 0.9723 17926TIP3 H210353 9.701 10.078 0.041 -0.2402 -0.5835 -0.3208 17927TIP3 OH210354 1.092 11.445 12.721 0.5542 0.3520 0.1480 17927TIP3 H110355 1.067 11.537 12.716 2.5656 0.9376 -0.2486 17927TIP3 H210356 1.072 11.409 12.635 -0.3421 0.3729 0.3409 17928TIP3 OH210357 10.761 7.630 10.317 -0.3582 0.1943 -0.4508 17928TIP3 H110358 10.761 7.566 10.246 1.0409 -0.0685 -0.2516 17928TIP3 H210359 10.789 7.580 10.394 -1.6000 0.5266 0.2459 17929TIP3 OH210360 9.016 1.559 11.689 -0.0346 -0.2545 0.3354 17929TIP3 H110361 8.993 1.593 11.603 -0.5090 -0.4366 0.3885 17929TIP3 H210362 8.933 1.550 11.735 0.0231 -1.8783 0.1799 17930TIP3 OH210363 11.088 6.067 11.578 -0.9517 -0.0380 0.4887 17930TIP3 H110364 11.036 6.091 11.655 -1.3818 2.2550 -0.4506 17930TIP3 H210365 11.179 6.080 11.605 -1.0992 0.6967 0.6455 17931TIP3 OH210366 2.697 5.454 1.655 0.6213 0.1319 0.2235 17931TIP3 H110367 2.679 5.494 1.570 -0.1028 0.2405 0.4221 17931TIP3 H210368 2.620 5.400 1.673 0.0813 1.2742 1.4848 17932TIP3 OH210369 6.569 1.077 12.683 -0.0798 -0.4668 0.3787 17932TIP3 H110370 6.615 1.003 12.645 2.0300 -0.2081 2.2348 17932TIP3 H210371 6.605 1.154 12.639 -1.1297 -0.4040 -0.4259 17933TIP3 OH210372 7.478 5.030 10.599 -0.4460 -0.0603 0.1157 17933TIP3 H110373 7.559 4.984 10.620 -0.6889 -1.2898 -1.4537 17933TIP3 H210374 7.448 4.991 10.517 -1.0591 2.4287 -0.9656 17934TIP3 OH210375 0.317 0.537 11.617 0.2166 -0.0462 0.1203 17934TIP3 H110376 0.366 0.600 11.565 0.1939 -2.0652 -2.5574 17934TIP3 H210377 0.230 0.575 11.625 0.3423 0.5117 -0.9773 17935TIP3 OH210378 0.987 5.621 11.092 -0.3118 0.3344 0.7527 17935TIP3 H110379 0.916 5.658 11.039 -0.6725 -0.3757 0.7253 17935TIP3 H210380 0.943 5.560 11.151 0.2843 -0.1917 0.6630 17936TIP3 OH210381 9.091 0.759 4.406 -0.4072 0.2651 0.1861 17936TIP3 H110382 9.014 0.775 4.461 0.1587 -0.2906 1.1647 17936TIP3 H210383 9.140 0.691 4.452 0.2779 0.0528 -0.8226 17937TIP3 OH210384 8.272 6.617 8.869 -0.4999 0.0252 -0.3095 17937TIP3 H110385 8.204 6.637 8.805 -1.2038 1.3279 0.7803 17937TIP3 H210386 8.309 6.533 8.840 -1.5015 0.0594 -1.7955 17938TIP3 OH210387 5.994 4.061 11.261 0.7739 -0.5824 0.3829 17938TIP3 H110388 5.950 3.994 11.208 0.7483 -1.7282 1.7922 17938TIP3 H210389 6.064 4.093 11.204 -0.3131 -0.5124 -0.9676 17939TIP3 OH210390 9.462 2.060 12.741 0.1268 0.7163 0.0369 17939TIP3 H110391 9.437 1.974 12.777 1.4724 0.7104 1.0325 17939TIP3 H210392 9.438 2.055 12.649 -2.1808 0.2247 0.5877 17940TIP3 OH210393 6.104 4.423 12.400 0.5350 -0.3184 -0.4137 17940TIP3 H110394 6.075 4.512 12.417 0.6831 -0.6187 1.5868 17940TIP3 H210395 6.109 4.381 12.486 0.2492 -2.3447 -1.3070 17941TIP3 OH210396 7.985 4.498 0.376 -0.3041 -0.2067 0.4117 17941TIP3 H110397 8.073 4.520 0.348 -0.1096 -0.6196 0.6951 17941TIP3 H210398 7.987 4.404 0.392 -1.5027 -0.7403 -2.1689 17942TIP3 OH210399 9.806 3.640 10.026 0.3676 0.5487 -0.1665 17942TIP3 H110400 9.836 3.589 10.101 -1.6593 0.7529 0.8755 17942TIP3 H210401 9.810 3.580 9.952 -0.6112 -0.7109 0.7511 17943TIP3 OH210402 5.242 4.310 10.064 0.8859 -0.5040 0.2350 17943TIP3 H110403 5.331 4.274 10.058 0.3832 -1.8916 0.6234 17943TIP3 H210404 5.246 4.370 10.139 1.2984 -1.2288 0.8131 17944TIP3 OH210405 10.985 9.810 12.857 -0.2104 0.4024 -0.8246 17944TIP3 H110406 11.005 9.784 12.767 -1.1002 2.2653 -1.6014 17944TIP3 H210407 11.066 9.795 12.905 0.5787 0.3086 -2.1471 17945TIP3 OH210408 4.845 1.994 12.309 -0.0761 -0.1333 0.0818 17945TIP3 H110409 4.891 1.927 12.359 0.1626 0.8523 1.2299 17945TIP3 H210410 4.786 2.035 12.373 -1.8003 -0.6607 -1.0918 17946TIP3 OH210411 7.693 6.632 3.567 0.0198 -0.1862 0.4969 17946TIP3 H110412 7.690 6.636 3.472 -2.6266 0.1558 0.5305 17946TIP3 H210413 7.619 6.578 3.592 1.3367 -1.2578 2.3731 17947TIP3 OH210414 7.983 1.554 0.394 -0.1427 0.4701 0.0489 17947TIP3 H110415 8.044 1.627 0.396 -0.1752 0.4924 0.2527 17947TIP3 H210416 8.035 1.479 0.425 -0.8329 0.9509 2.5724 17948TIP3 OH210417 0.229 2.869 2.023 0.2869 -0.3012 0.1852 17948TIP3 H110418 0.200 2.794 2.075 0.1357 0.4041 1.1536 17948TIP3 H210419 0.241 2.835 1.935 0.2563 -1.4688 0.6245 17949TIP3 OH210420 2.724 2.269 11.407 0.3108 0.4776 -0.2770 17949TIP3 H110421 2.647 2.220 11.378 1.4336 -1.4352 -0.1800 17949TIP3 H210422 2.781 2.271 11.330 1.4204 -0.7687 0.4690 17950TIP3 OH210423 4.189 3.722 -0.021 -0.9644 0.4183 -0.0695 17950TIP3 H110424 4.251 3.655 0.009 1.6531 1.7654 -2.0331 17950TIP3 H210425 4.199 3.794 0.041 -0.3284 0.7529 -0.5583 17951TIP3 OH210426 6.913 10.364 12.721 -0.0265 -0.5803 -0.7266 17951TIP3 H110427 6.868 10.443 12.750 -0.6988 -1.3366 0.3686 17951TIP3 H210428 6.930 10.315 12.801 2.9786 -0.2600 -1.0732 17952TIP3 OH210429 8.436 1.760 12.652 -0.4015 -0.1445 -0.2773 17952TIP3 H110430 8.450 1.784 12.744 -1.1475 -2.0141 0.3816 17952TIP3 H210431 8.468 1.670 12.645 0.2060 0.1642 -2.0258 17953TIP3 OH210432 8.626 7.072 0.457 -0.3188 -0.6261 -0.3293 17953TIP3 H110433 8.556 7.132 0.431 -0.0065 0.1267 0.5240 17953TIP3 H210434 8.632 7.081 0.552 2.1371 0.7175 -0.5373 17954TIP3 OH210435 2.690 2.296 1.524 -0.2030 0.4361 0.0179 17954TIP3 H110436 2.737 2.222 1.564 1.5568 0.9368 -1.0327 17954TIP3 H210437 2.651 2.260 1.445 1.1655 0.7182 -0.8198 17955TIP3 OH210438 7.434 5.978 11.303 -0.0687 0.2048 -0.1773 17955TIP3 H110439 7.434 5.883 11.309 -0.3041 0.2244 0.2099 17955TIP3 H210440 7.509 6.006 11.356 -0.0738 0.2391 -0.1874 17956TIP3 OH210441 3.074 2.188 0.744 -0.4790 -0.5211 0.0861 17956TIP3 H110442 3.064 2.118 0.679 -3.9121 -0.5124 0.4171 17956TIP3 H210443 3.130 2.151 0.812 -0.5596 -2.1944 -0.7194 17957TIP3 OH210444 11.550 11.419 2.077 -0.0402 -0.2990 -0.0640 17957TIP3 H110445 11.591 11.348 2.127 -0.5674 1.0076 2.4137 17957TIP3 H210446 11.520 11.480 2.144 -0.9105 1.5630 -2.0459 17958TIP3 OH210447 1.471 1.586 11.843 0.3342 -1.1399 0.1904 17958TIP3 H110448 1.444 1.621 11.928 -1.5802 -1.8675 -0.0545 17958TIP3 H210449 1.525 1.654 11.805 -0.9013 0.3302 0.9267 17959TIP3 OH210450 1.357 1.614 4.331 -0.0917 -0.0345 0.0092 17959TIP3 H110451 1.363 1.522 4.306 -1.6914 -0.5852 1.4744 17959TIP3 H210452 1.443 1.633 4.369 0.6842 -0.5331 -1.3946 17960TIP3 OH210453 9.341 10.175 8.891 -0.2387 -0.1961 0.8287 17960TIP3 H110454 9.306 10.103 8.839 -2.3222 0.0732 1.7487 17960TIP3 H210455 9.300 10.253 8.854 -0.9251 0.1089 2.1660 17961TIP3 OH210456 7.676 10.252 13.430 0.1296 0.1592 -0.1743 17961TIP3 H110457 7.662 10.343 13.404 -0.9327 0.2013 0.4858 17961TIP3 H210458 7.630 10.244 13.514 0.3120 -0.9576 -0.1690 17962TIP3 OH210459 7.931 3.410 1.481 -0.3198 0.1280 -0.8001 17962TIP3 H110460 7.856 3.360 1.515 0.2689 -0.0205 0.3292 17962TIP3 H210461 7.951 3.368 1.397 -4.2344 2.9174 -3.4591 17963TIP3 OH210462 9.790 1.484 3.138 -0.0772 0.1220 0.4496 17963TIP3 H110463 9.768 1.414 3.200 -0.1477 0.1631 0.4719 17963TIP3 H210464 9.818 1.437 3.059 1.8937 0.0635 1.1396 17964TIP3 OH210465 10.879 2.084 0.851 0.4541 -0.2663 0.6347 17964TIP3 H110466 10.967 2.084 0.813 0.2384 2.4300 -0.0872 17964TIP3 H210467 10.881 2.154 0.916 -1.3733 0.4164 0.0077 17965TIP3 OH210468 6.618 7.918 0.989 0.1576 -0.2990 -0.1531 17965TIP3 H110469 6.678 7.987 0.960 0.9936 -0.4032 1.2280 17965TIP3 H210470 6.540 7.930 0.936 1.5649 -0.4754 -2.4099 17966TIP3 OH210471 0.784 10.089 8.643 -0.0269 -0.5267 -0.0925 17966TIP3 H110472 0.864 10.066 8.691 -0.3083 1.0342 1.2367 17966TIP3 H210473 0.749 10.006 8.613 0.0315 -1.6670 2.7141 17967TIP3 OH210474 4.049 4.516 3.637 0.3986 -0.0253 -1.0455 17967TIP3 H110475 4.082 4.505 3.726 -1.1733 0.6074 -0.3431 17967TIP3 H210476 4.058 4.430 3.596 0.6281 -0.4601 -0.0936 17968TIP3 OH210477 2.467 10.753 13.335 -0.2574 -0.5611 0.2439 17968TIP3 H110478 2.547 10.727 13.290 -1.2395 -0.7682 -1.4291 17968TIP3 H210479 2.417 10.672 13.346 -1.2014 -0.1330 -0.7082 17969TIP3 OH210480 1.779 1.127 10.419 -0.5948 0.0322 0.2434 17969TIP3 H110481 1.758 1.217 10.443 -0.1413 -0.4334 2.5886 17969TIP3 H210482 1.708 1.100 10.361 -0.4613 2.0267 -0.9329 17970TIP3 OH210483 11.415 0.771 10.971 -0.2352 -0.0210 0.1414 17970TIP3 H110484 11.323 0.774 10.999 -0.0711 0.6538 0.6088 17970TIP3 H210485 11.410 0.769 10.875 -0.7103 2.2196 0.0671 17971TIP3 OH210486 6.761 3.219 13.211 -0.2229 -0.3080 0.4735 17971TIP3 H110487 6.740 3.304 13.172 0.0395 -0.8816 -0.9979 17971TIP3 H210488 6.745 3.231 13.304 -1.9337 0.8297 0.0917 17972TIP3 OH210489 8.141 2.647 0.568 -0.2183 0.5214 0.0866 17972TIP3 H110490 8.173 2.697 0.492 0.5296 -2.1601 -1.5028 17972TIP3 H210491 8.214 2.645 0.629 -0.1403 1.0546 0.0110 17973TIP3 OH210492 0.160 1.578 9.785 -0.0212 0.1548 0.4470 17973TIP3 H110493 0.149 1.483 9.772 -1.8577 0.1887 1.3763 17973TIP3 H210494 0.248 1.587 9.822 0.3839 -1.1274 -0.1362 17974TIP3 OH210495 2.268 1.636 1.798 0.2785 0.1360 -0.1406 17974TIP3 H110496 2.222 1.553 1.787 -0.4060 0.6221 -1.0602 17974TIP3 H210497 2.311 1.651 1.714 -0.8095 1.4090 -0.5132 17975TIP3 OH210498 3.097 1.574 2.839 0.1358 0.5289 -1.0780 17975TIP3 H110499 3.037 1.501 2.853 0.3450 0.4004 -0.8545 17975TIP3 H210500 3.166 1.562 2.904 -0.9821 2.1943 0.4983 17976TIP3 OH210501 6.600 2.431 8.376 0.3839 -0.5358 0.2091 17976TIP3 H110502 6.601 2.438 8.472 0.4203 -1.2770 0.2695 17976TIP3 H210503 6.650 2.351 8.358 0.2231 -0.4958 -0.4173 17977TIP3 OH210504 1.022 10.345 11.550 0.4511 -0.4336 0.0982 17977TIP3 H110505 0.986 10.257 11.564 -0.4639 -0.1739 -0.5170 17977TIP3 H210506 0.955 10.390 11.499 -0.0689 1.3318 2.2088 17978TIP3 OH210507 2.636 0.171 1.365 0.0904 0.7870 0.2625 17978TIP3 H110508 2.616 0.158 1.458 -1.5895 3.3949 0.3840 17978TIP3 H210509 2.552 0.160 1.321 1.2051 -2.5076 -1.3656 17979TIP3 OH210510 7.021 2.353 12.350 0.2118 0.1958 0.0539 17979TIP3 H110511 7.117 2.364 12.351 0.1145 1.4292 -1.0642 17979TIP3 H210512 7.005 2.278 12.407 2.0643 -1.8557 -1.9296 17980TIP3 OH210513 4.388 3.440 12.852 -0.0941 -0.2616 0.5892 17980TIP3 H110514 4.429 3.363 12.892 -1.4322 -0.3980 1.8029 17980TIP3 H210515 4.341 3.482 12.924 -0.7767 0.7551 -0.4105 17981TIP3 OH210516 3.642 1.689 3.261 -0.2745 -0.2731 -0.1538 17981TIP3 H110517 3.720 1.672 3.314 -0.4492 -0.6630 -0.0177 17981TIP3 H210518 3.578 1.724 3.323 -0.1588 0.2009 -0.2955 17982TIP3 OH210519 0.251 4.493 13.049 -0.8078 -0.4304 0.9240 17982TIP3 H110520 0.182 4.549 13.083 0.9042 1.1153 2.0740 17982TIP3 H210521 0.282 4.445 13.126 -0.2696 -0.7157 0.5377 17983TIP3 OH210522 7.615 10.598 11.787 -0.2806 -0.1654 -0.4913 17983TIP3 H110523 7.548 10.578 11.722 -0.3132 -1.5644 -0.0476 17983TIP3 H210524 7.582 10.677 11.831 -0.6697 0.2977 -1.5793 17984TIP3 OH210525 0.308 7.501 12.571 0.1272 0.1276 -0.1238 17984TIP3 H110526 0.305 7.514 12.666 -2.4805 -0.5086 -0.0415 17984TIP3 H210527 0.332 7.586 12.536 -0.3847 0.7968 1.0652 17985TIP3 OH210528 4.519 6.802 1.671 0.0353 0.2757 0.4828 17985TIP3 H110529 4.583 6.773 1.606 1.6106 3.5229 0.4107 17985TIP3 H210530 4.543 6.754 1.751 1.4895 0.1781 0.0143 17986TIP3 OH210531 6.139 11.426 9.298 -0.0661 -0.1014 0.5042 17986TIP3 H110532 6.077 11.354 9.289 -2.3551 1.8629 -0.5676 17986TIP3 H210533 6.223 11.390 9.268 -1.0224 -2.3890 0.4121 17987TIP3 OH210534 11.541 8.268 13.174 -0.1912 0.1354 0.4396 17987TIP3 H110535 11.611 8.325 13.206 0.2870 -0.1394 -0.0948 17987TIP3 H210536 11.571 8.239 13.088 -0.7758 -0.3193 0.3813 17988TIP3 OH210537 4.981 2.131 2.173 0.4576 -0.0609 0.2467 17988TIP3 H110538 4.889 2.150 2.156 0.1978 -0.4616 1.1189 17988TIP3 H210539 4.983 2.103 2.265 1.2868 -1.0454 -0.0522 17989TIP3 OH210540 8.312 8.970 3.660 0.6493 0.4358 0.0824 17989TIP3 H110541 8.379 8.907 3.633 0.7821 0.8182 -0.4782 17989TIP3 H210542 8.241 8.958 3.598 -0.0949 -0.4207 1.0550 17990TIP3 OH210543 8.776 11.161 12.290 -0.1945 0.1400 -0.3345 17990TIP3 H110544 8.796 11.117 12.207 1.1068 -0.2045 0.1339 17990TIP3 H210545 8.761 11.252 12.266 -0.3038 -0.0473 -1.0011 17991TIP3 OH210546 9.160 2.847 2.999 0.0825 0.0308 0.2456 17991TIP3 H110547 9.185 2.762 2.963 2.2900 0.4536 0.6404 17991TIP3 H210548 9.148 2.831 3.092 -0.8341 -0.0952 0.1142 17992TIP3 OH210549 7.912 7.778 11.140 -0.3363 0.0698 -0.4263 17992TIP3 H110550 7.910 7.707 11.076 0.9282 0.9411 -1.4560 17992TIP3 H210551 7.823 7.814 11.138 -0.2278 0.3172 -1.9663 17993TIP3 OH210552 2.170 6.402 0.955 0.0257 -0.4964 -0.4838 17993TIP3 H110553 2.213 6.478 0.916 -0.5809 -0.4471 -1.0692 17993TIP3 H210554 2.079 6.430 0.967 -0.1021 -0.9856 -0.3038 17994TIP3 OH210555 6.669 3.337 13.464 -0.0217 0.4235 -0.3551 17994TIP3 H110556 6.606 3.389 13.414 0.6797 1.2978 -0.3550 17994TIP3 H210557 6.638 3.339 13.554 0.4821 1.6235 -0.1935 17995TIP3 OH210558 4.055 0.876 12.477 -0.2358 -0.2214 0.8641 17995TIP3 H110559 4.035 0.939 12.547 0.1100 -0.3911 1.1219 17995TIP3 H210560 4.134 0.910 12.436 -0.7496 0.1735 0.1839 17996TIP3 OH210561 3.653 2.528 0.738 0.6005 -0.4450 0.4510 17996TIP3 H110562 3.650 2.612 0.693 0.4142 -0.9444 -0.4966 17996TIP3 H210563 3.694 2.547 0.823 -1.2046 0.9655 1.0763 17997TIP3 OH210564 10.797 0.708 1.241 0.0335 0.3788 0.4678 17997TIP3 H110565 10.733 0.736 1.306 1.0312 0.8127 1.2914 17997TIP3 H210566 10.747 0.652 1.181 -1.0564 0.5172 1.2100 17998TIP3 OH210567 0.036 8.348 1.691 0.1177 -0.0569 0.4744 17998TIP3 H110568 0.041 8.306 1.605 1.8436 2.6576 -0.8835 17998TIP3 H210569 -0.050 8.391 1.692 0.3325 0.3934 -0.1461 17999TIP3 OH210570 8.168 9.225 3.681 -0.0725 -0.5137 -0.6137 17999TIP3 H110571 8.187 9.288 3.611 -0.4350 -1.1418 -1.2929 17999TIP3 H210572 8.239 9.160 3.674 0.2540 -0.2318 0.0290 18000TIP3 OH210573 3.149 1.219 3.103 -0.1174 -0.4305 0.4219 18000TIP3 H110574 3.214 1.180 3.044 0.3234 0.6102 0.2032 18000TIP3 H210575 3.065 1.184 3.073 0.1593 -0.3817 -0.4383 18001TIP3 OH210576 8.652 0.573 8.540 0.2200 -0.0660 0.1792 18001TIP3 H110577 8.592 0.534 8.476 0.5949 1.6939 -1.3500 18001TIP3 H210578 8.717 0.618 8.486 -0.3684 2.9088 1.7211 18002TIP3 OH210579 2.126 0.422 12.276 -0.4291 -0.1122 -0.6136 18002TIP3 H110580 2.157 0.471 12.353 1.7704 -0.5176 -1.1608 18002TIP3 H210581 2.100 0.490 12.213 2.7314 0.5077 -1.4238 18003TIP3 OH210582 11.240 3.097 0.554 0.7209 0.2638 0.0347 18003TIP3 H110583 11.273 3.099 0.644 0.9779 0.2248 -0.0591 18003TIP3 H210584 11.226 3.189 0.531 1.2061 0.3084 -0.0892 18004TIP3 OH210585 7.937 6.451 1.788 -0.0987 0.2630 -0.1597 18004TIP3 H110586 7.917 6.358 1.779 -0.0081 0.1972 0.2722 18004TIP3 H210587 7.953 6.481 1.699 -0.9673 0.0599 -0.3953 18005TIP3 OH210588 8.854 2.344 0.040 0.2816 -0.0880 0.4475 18005TIP3 H110589 8.932 2.292 0.058 1.6980 1.2066 -1.5182 18005TIP3 H210590 8.804 2.292 -0.023 -0.1781 -0.6635 1.2736 18006TIP3 OH210591 4.098 6.152 1.402 0.2324 0.3332 -0.6401 18006TIP3 H110592 4.117 6.074 1.349 -2.3892 -1.6123 1.0525 18006TIP3 H210593 4.125 6.127 1.490 -3.1127 0.1768 0.4607 18007TIP3 OH210594 10.126 3.737 8.379 0.5061 -0.0338 -0.4459 18007TIP3 H110595 10.191 3.775 8.438 -0.2743 1.0917 -0.2721 18007TIP3 H210596 10.165 3.746 8.292 0.8062 0.1634 -0.2967 18008TIP3 OH210597 6.957 3.809 13.154 -0.0107 0.6254 0.2805 18008TIP3 H110598 6.888 3.837 13.214 -0.6874 -0.7632 0.1745 18008TIP3 H210599 7.004 3.741 13.201 -2.2845 -2.5640 -1.6604 18009TIP3 OH210600 11.348 10.106 1.723 0.4411 0.4734 0.4445 18009TIP3 H110601 11.328 10.094 1.816 0.4759 -1.2259 0.2605 18009TIP3 H210602 11.287 10.047 1.678 1.5308 0.0554 -0.5088 18010TIP3 OH210603 10.682 5.803 0.077 -0.1604 -0.6204 0.8113 18010TIP3 H110604 10.750 5.736 0.079 -0.6971 -1.2108 0.0677 18010TIP3 H210605 10.607 5.760 0.035 -0.8533 0.1435 1.2237 18011TIP3 OH210606 7.375 11.397 8.726 0.5841 0.0177 -0.0296 18011TIP3 H110607 7.372 11.468 8.791 2.3005 -0.4512 0.6338 18011TIP3 H210608 7.410 11.438 8.647 0.8969 0.0719 0.1340 18012TIP3 OH210609 8.684 3.015 12.825 -0.0648 0.0095 0.3898 18012TIP3 H110610 8.625 2.966 12.768 -0.8750 -0.4738 1.6042 18012TIP3 H210611 8.715 3.088 12.771 -0.7834 -0.4471 -0.6611 18013TIP3 OH210612 1.471 4.006 4.532 -0.0419 -0.2966 0.0734 18013TIP3 H110613 1.382 3.985 4.504 -0.4649 1.5227 -0.0906 18013TIP3 H210614 1.485 3.953 4.610 -2.0124 0.7355 1.2146 18014TIP3 OH210615 9.416 7.018 9.608 0.6946 0.4935 0.1856 18014TIP3 H110616 9.497 6.971 9.628 -0.2830 -0.7015 1.6095 18014TIP3 H210617 9.396 7.066 9.688 -0.8264 -0.5363 0.4709 18015TIP3 OH210618 4.929 2.409 12.602 -0.1941 0.1371 1.0559 18015TIP3 H110619 4.995 2.414 12.672 2.3470 -1.4038 -1.0280 18015TIP3 H210620 4.942 2.323 12.564 0.4964 1.7984 -3.0084 18016TIP3 OH210621 9.247 3.460 2.387 -0.1050 -0.0751 0.0755 18016TIP3 H110622 9.194 3.521 2.337 0.2460 -0.1105 -0.3531 18016TIP3 H210623 9.323 3.511 2.415 -0.5098 0.0657 0.9703 18017TIP3 OH210624 11.219 1.373 1.629 -0.7271 -0.3834 0.7058 18017TIP3 H110625 11.294 1.364 1.571 0.1459 0.0028 1.7531 18017TIP3 H210626 11.143 1.376 1.569 0.2189 1.0806 -0.4948 18018TIP3 OH210627 5.281 6.963 1.069 -0.7698 0.3847 -0.4120 18018TIP3 H110628 5.303 6.885 1.018 -3.0539 -0.0423 -0.8520 18018TIP3 H210629 5.316 6.947 1.156 -1.7131 -1.4385 -0.3268 18019TIP3 OH210630 11.371 11.401 1.177 -0.2802 -0.9504 -0.2742 18019TIP3 H110631 11.279 11.426 1.178 -0.3980 -1.3430 -0.7043 18019TIP3 H210632 11.417 11.479 1.144 -0.3242 -0.3852 0.9305 18020TIP3 OH210633 10.375 11.472 13.201 0.0446 -0.1130 -0.2619 18020TIP3 H110634 10.372 11.497 13.293 0.4597 -1.2126 0.0539 18020TIP3 H210635 10.327 11.542 13.156 1.5544 1.5240 0.5327 18021TIP3 OH210636 3.651 0.261 3.975 -0.0281 0.5974 0.2491 18021TIP3 H110637 3.734 0.284 4.017 -0.6909 1.0069 1.3671 18021TIP3 H210638 3.677 0.223 3.891 1.2834 0.8621 0.5093 18022TIP3 OH210639 3.754 9.377 0.082 0.7066 -0.2608 -0.4448 18022TIP3 H110640 3.738 9.343 -0.006 1.3444 -0.3329 -0.5333 18022TIP3 H210641 3.722 9.308 0.140 2.2391 -1.1702 -0.6246 18023TIP3 OH210642 10.644 2.626 3.819 -0.1380 0.2191 0.1592 18023TIP3 H110643 10.636 2.531 3.816 1.2419 0.0639 0.5148 18023TIP3 H210644 10.699 2.643 3.896 0.9648 1.1591 -0.7882 18024TIP3 OH210645 8.750 0.165 12.507 -0.1268 0.2298 -0.6606 18024TIP3 H110646 8.743 0.259 12.492 -1.6272 0.5923 1.7178 18024TIP3 H210647 8.672 0.129 12.465 -1.5957 0.6076 1.5614 18025TIP3 OH210648 2.151 11.215 2.829 -0.0657 -0.2680 -0.3104 18025TIP3 H110649 2.094 11.168 2.889 -0.6071 -0.2327 -0.7881 18025TIP3 H210650 2.175 11.296 2.875 -1.7130 0.4942 -0.7103 18026TIP3 OH210651 9.138 7.244 11.848 0.0855 0.0828 -0.3392 18026TIP3 H110652 9.227 7.222 11.874 -0.5348 0.1379 2.1128 18026TIP3 H210653 9.085 7.171 11.882 -1.0302 1.1392 0.2822 18027TIP3 OH210654 10.750 8.285 9.563 0.4139 -0.3479 -0.6025 18027TIP3 H110655 10.806 8.361 9.543 -0.5796 0.9471 1.2627 18027TIP3 H210656 10.723 8.253 9.477 1.1064 1.2329 -1.4620 18028TIP3 OH210657 0.344 5.374 0.076 0.1478 0.0454 0.0293 18028TIP3 H110658 0.437 5.357 0.059 0.1142 -0.5654 0.4125 18028TIP3 H210659 0.321 5.445 0.016 0.9584 0.4739 0.2147 18029TIP3 OH210660 7.811 2.640 1.062 0.1455 0.3211 -0.5055 18029TIP3 H110661 7.753 2.677 1.129 0.4596 -1.0085 0.5470 18029TIP3 H210662 7.809 2.704 0.990 -3.2574 -0.0161 -0.8847 18030TIP3 OH210663 7.606 6.910 9.494 -0.0819 0.2955 -0.0390 18030TIP3 H110664 7.617 6.938 9.584 -0.4747 0.7714 -0.1353 18030TIP3 H210665 7.604 6.991 9.443 0.3732 0.0206 -0.5041 18031TIP3 OH210666 9.173 6.740 1.793 -0.5756 0.7008 -0.4792 18031TIP3 H110667 9.100 6.682 1.773 -0.6122 1.0393 -1.3637 18031TIP3 H210668 9.236 6.725 1.722 -0.3032 1.2669 -0.3616 18032TIP3 OH210669 11.522 4.303 0.146 -0.2572 -0.0314 0.2838 18032TIP3 H110670 11.600 4.339 0.104 -0.8490 2.8555 1.4200 18032TIP3 H210671 11.549 4.286 0.236 -0.6527 -0.0228 0.4062 18033TIP3 OH210672 9.087 10.121 2.712 0.8836 0.3437 0.2855 18033TIP3 H110673 9.171 10.143 2.672 0.9014 -0.0272 0.1183 18033TIP3 H210674 9.076 10.028 2.695 -0.7679 0.8657 -1.9800 18034TIP3 OH210675 11.112 0.596 13.138 0.0530 0.5694 0.4373 18034TIP3 H110676 11.047 0.661 13.112 0.7262 1.0130 -0.1713 18034TIP3 H210677 11.193 0.625 13.096 0.4202 -0.5158 0.3630 18035TIP3 OH210678 1.512 2.591 12.289 -0.4875 0.3089 -0.0424 18035TIP3 H110679 1.499 2.668 12.234 -2.3994 1.0718 1.3617 18035TIP3 H210680 1.430 2.541 12.279 -1.3627 0.9931 2.8113 18036TIP3 OH210681 10.160 4.109 8.831 -0.1860 -0.2526 0.5502 18036TIP3 H110682 10.126 4.038 8.777 -1.1927 -0.1052 0.9832 18036TIP3 H210683 10.254 4.110 8.812 -0.1508 -1.6984 0.5372 18037TIP3 OH210684 3.711 3.435 10.281 -0.3953 -0.0883 -0.6925 18037TIP3 H110685 3.778 3.387 10.329 -0.9016 0.2502 0.3890 18037TIP3 H210686 3.721 3.526 10.310 -0.0899 0.3096 -1.9724 18038TIP3 OH210687 3.857 4.560 4.976 -0.3061 -0.2200 0.0225 18038TIP3 H110688 3.871 4.645 5.018 0.4374 0.4324 -1.4600 18038TIP3 H210689 3.781 4.523 5.021 -0.1655 0.8681 1.2212 18039TIP3 OH210690 9.845 4.230 12.483 0.2230 -0.3914 0.0958 18039TIP3 H110691 9.895 4.195 12.409 0.5063 -1.2103 0.6513 18039TIP3 H210692 9.894 4.307 12.511 0.3469 -0.3227 -0.3075 18040TIP3 OH210693 5.468 2.536 12.684 -0.0712 -0.1354 0.6211 18040TIP3 H110694 5.533 2.573 12.744 -1.3724 -1.1440 2.7944 18040TIP3 H210695 5.437 2.610 12.632 -0.6944 1.3699 2.9894 18041TIP3 OH210696 4.266 0.469 0.652 -0.1071 -0.1016 0.0716 18041TIP3 H110697 4.355 0.463 0.685 0.1398 0.0142 -0.5600 18041TIP3 H210698 4.224 0.387 0.680 0.2324 -0.2102 0.2642 18042TIP3 OH210699 9.336 9.751 3.156 0.4808 0.7355 -0.2692 18042TIP3 H110700 9.408 9.691 3.142 -1.3709 -1.7215 0.0519 18042TIP3 H210701 9.333 9.805 3.077 1.3396 -0.5695 -1.2184 18043TIP3 OH210702 6.315 2.714 11.214 0.2540 0.6220 0.3647 18043TIP3 H110703 6.253 2.772 11.171 0.1357 0.0809 -0.2021 18043TIP3 H210704 6.312 2.740 11.307 -1.9123 -0.3562 0.6275 18044TIP3 OH210705 7.888 2.449 11.337 0.0166 -0.3293 0.6071 18044TIP3 H110706 7.916 2.464 11.427 1.0208 -0.0308 0.2528 18044TIP3 H210707 7.955 2.491 11.283 -0.6711 -0.3361 -0.2816 18045TIP3 OH210708 11.348 0.793 10.705 -0.2108 0.5005 -0.7164 18045TIP3 H110709 11.324 0.869 10.652 -3.2133 -0.2613 -0.6242 18045TIP3 H210710 11.371 0.725 10.641 -0.8671 0.4798 -0.9332 18046TIP3 OH210711 6.269 1.728 13.282 0.3720 -0.4911 -0.0061 18046TIP3 H110712 6.253 1.776 13.201 -2.0736 -2.7723 -1.0320 18046TIP3 H210713 6.204 1.761 13.343 0.4388 -0.6207 0.1360 18047TIP3 OH210714 10.132 2.214 9.991 -0.1451 0.4211 -0.5969 18047TIP3 H110715 10.067 2.195 9.924 0.5484 0.1908 -1.2231 18047TIP3 H210716 10.115 2.150 10.061 -1.0393 0.8355 -0.4294 18048TIP3 OH210717 4.975 3.373 8.506 0.2633 0.6905 -0.4504 18048TIP3 H110718 4.969 3.454 8.556 0.1498 -0.8787 2.2799 18048TIP3 H210719 5.068 3.354 8.500 0.2092 -0.4312 1.5656 18049TIP3 OH210720 6.980 1.253 10.414 0.1349 0.2439 -0.7889 18049TIP3 H110721 6.893 1.269 10.452 0.6841 0.7257 0.3108 18049TIP3 H210722 7.015 1.180 10.465 0.5062 0.2557 -1.0270 18050TIP3 OH210723 0.615 5.032 0.318 0.4740 0.6270 0.3248 18050TIP3 H110724 0.702 5.037 0.358 0.8036 3.1223 -0.5057 18050TIP3 H210725 0.578 5.119 0.332 -1.1640 0.1680 -0.9107 18051TIP3 OH210726 5.161 4.892 12.326 0.5284 0.2480 -0.0727 18051TIP3 H110727 5.142 4.933 12.242 -0.4829 -0.1073 -0.0215 18051TIP3 H210728 5.257 4.898 12.334 0.4135 2.6239 -0.0279 18052TIP3 OH210729 8.328 2.299 3.116 -0.6159 0.0504 -0.0610 18052TIP3 H110730 8.316 2.380 3.067 -2.0318 -0.9197 -1.4046 18052TIP3 H210731 8.265 2.238 3.077 1.9096 -2.3863 -0.6505 18053TIP3 OH210732 11.543 7.291 13.078 -0.1990 -0.0545 0.3792 18053TIP3 H110733 11.550 7.386 13.089 0.0490 -0.1610 1.2522 18053TIP3 H210734 11.556 7.256 13.166 0.8085 -0.9606 -0.1025 18054TIP3 OH210735 2.924 0.290 12.076 0.1677 0.2910 0.1012 18054TIP3 H110736 2.935 0.197 12.056 1.5723 -0.0542 2.1004 18054TIP3 H210737 3.011 0.318 12.105 -0.6263 1.7764 1.1617 18055TIP3 OH210738 9.934 11.373 11.398 -0.1842 0.1721 -0.8399 18055TIP3 H110739 9.938 11.439 11.468 0.1296 -1.9718 1.2784 18055TIP3 H210740 10.025 11.354 11.377 -0.2006 -1.1598 0.1827 18056TIP3 OH210741 7.358 2.992 10.372 0.4264 0.0891 0.9647 18056TIP3 H110742 7.437 2.951 10.335 -0.5149 0.0720 -1.1577 18056TIP3 H210743 7.390 3.037 10.451 2.3024 -0.9801 0.8884 18057TIP3 OH210744 7.506 0.418 9.789 0.6303 0.1381 -0.2615 18057TIP3 H110745 7.516 0.368 9.708 1.1998 1.0861 -0.7844 18057TIP3 H210746 7.413 0.444 9.789 1.2948 2.9876 -2.3611 18058TIP3 OH210747 3.550 9.540 2.752 0.1440 -0.0595 -0.6425 18058TIP3 H110748 3.634 9.494 2.757 1.2217 1.6498 -1.7486 18058TIP3 H210749 3.553 9.603 2.824 -0.7716 -0.8494 0.1017 18059TIP3 OH210750 9.290 0.166 10.530 0.0983 -0.3330 0.3282 18059TIP3 H110751 9.227 0.238 10.530 0.4992 0.0247 0.9088 18059TIP3 H210752 9.335 0.173 10.446 -0.7133 -0.6678 -0.1470 18060TIP3 OH210753 9.802 0.954 0.012 -0.3619 -0.1764 -0.0257 18060TIP3 H110754 9.828 1.007 0.086 -0.2873 -0.4279 0.1306 18060TIP3 H210755 9.808 0.864 0.044 -1.4197 -0.2500 0.0237 18061TIP3 OH210756 11.192 4.041 3.226 0.5214 0.3951 -0.4601 18061TIP3 H110757 11.212 4.134 3.210 -0.7945 0.6977 -0.4563 18061TIP3 H210758 11.113 4.025 3.174 1.5006 -1.1081 -1.5587 18062TIP3 OH210759 9.438 10.169 2.952 0.1644 -0.1037 0.3003 18062TIP3 H110760 9.497 10.233 2.991 0.7651 0.2485 -1.1166 18062TIP3 H210761 9.350 10.202 2.971 0.4249 -0.0364 1.4636 18063TIP3 OH210762 4.565 0.321 11.865 -0.5388 0.1792 0.3916 18063TIP3 H110763 4.538 0.406 11.831 -1.5975 -1.2334 -2.6647 18063TIP3 H210764 4.496 0.261 11.837 2.0885 -2.3437 -1.2149 18064TIP3 OH210765 11.324 2.464 3.087 -0.3478 0.0586 -0.3944 18064TIP3 H110766 11.405 2.509 3.062 -0.8124 -1.3266 -5.5722 18064TIP3 H210767 11.255 2.529 3.075 -0.3387 0.7030 2.2836 18065TIP3 OH210768 0.072 6.463 1.617 -0.5200 0.5020 0.0969 18065TIP3 H110769 0.034 6.488 1.701 -1.2693 -0.2656 -0.0140 18065TIP3 H210770 0.032 6.523 1.554 -0.3503 0.7338 0.2078 18066TIP3 OH210771 3.492 10.672 10.932 -0.0222 0.1343 -0.0815 18066TIP3 H110772 3.584 10.690 10.950 0.2849 -0.2448 -1.2492 18066TIP3 H210773 3.470 10.728 10.858 -0.3700 -0.7459 -0.6574 18067TIP3 OH210774 7.198 6.412 1.866 -0.3548 -0.1494 0.4568 18067TIP3 H110775 7.290 6.416 1.840 -0.1942 1.8560 1.1136 18067TIP3 H210776 7.151 6.460 1.797 -0.9985 -1.5257 -0.0994 18068TIP3 OH210777 5.516 7.665 1.717 0.3680 0.0653 -0.0887 18068TIP3 H110778 5.448 7.725 1.687 1.2737 1.3672 0.3300 18068TIP3 H210779 5.477 7.619 1.792 -0.1939 0.4892 -0.1147 18069TIP3 OH210780 3.894 0.424 2.435 -0.7782 0.1942 0.0321 18069TIP3 H110781 3.987 0.423 2.456 -1.2945 -0.1054 2.5567 18069TIP3 H210782 3.875 0.516 2.415 0.0569 0.2402 -0.6133 18070TIP3 OH210783 0.176 8.408 1.421 0.0790 0.6498 0.6212 18070TIP3 H110784 0.207 8.422 1.331 -0.0385 -0.2032 0.4361 18070TIP3 H210785 0.101 8.467 1.430 0.6402 1.4005 0.4669 18071TIP3 OH210786 5.792 2.356 10.519 -0.5250 -0.1063 -0.4936 18071TIP3 H110787 5.791 2.440 10.565 0.1499 0.4095 -1.3739 18071TIP3 H210788 5.719 2.306 10.557 0.0492 0.2643 1.1352 18072TIP3 OH210789 2.482 8.724 12.666 -0.3807 0.0745 -0.2481 18072TIP3 H110790 2.575 8.744 12.678 0.1647 -1.4641 -1.6438 18072TIP3 H210791 2.443 8.807 12.637 0.5594 0.7133 0.2777 18073TIP3 OH210792 1.698 2.827 0.893 -0.8985 -0.1091 -0.4552 18073TIP3 H110793 1.758 2.893 0.859 -1.3830 -0.0695 -1.2509 18073TIP3 H210794 1.738 2.799 0.975 -1.3536 2.1947 0.6617 18074TIP3 OH210795 5.914 0.630 0.889 0.0796 0.0910 0.1170 18074TIP3 H110796 5.837 0.645 0.944 -1.5203 1.0067 -2.1988 18074TIP3 H210797 5.895 0.549 0.842 0.0193 0.8526 -1.2164 18075TIP3 OH210798 8.435 2.702 9.301 -0.4942 -0.0008 -0.3065 18075TIP3 H110799 8.404 2.753 9.375 -0.9505 -0.3242 -0.2645 18075TIP3 H210800 8.415 2.756 9.224 0.7071 0.6818 -0.1514 18076TIP3 OH210801 10.061 2.342 1.457 -0.1987 -0.0677 -0.4148 18076TIP3 H110802 10.138 2.366 1.406 0.7679 0.0800 1.0836 18076TIP3 H210803 10.033 2.257 1.420 0.3573 0.1197 -1.2914 18077TIP3 OH210804 4.032 1.144 12.205 -0.4816 0.9427 -0.0331 18077TIP3 H110805 4.082 1.190 12.273 0.2395 -1.2011 0.9817 18077TIP3 H210806 4.094 1.134 12.133 -0.2824 0.6166 0.1798 18078TIP3 OH210807 2.224 9.009 2.011 -0.5178 0.0331 0.5411 18078TIP3 H110808 2.317 8.993 2.026 -0.6906 -0.5783 1.0418 18078TIP3 H210809 2.209 9.098 2.042 0.0375 0.3890 -0.2018 18079TIP3 OH210810 9.750 7.155 12.898 0.0755 0.2769 -0.6076 18079TIP3 H110811 9.712 7.240 12.877 1.1066 0.3241 -2.5258 18079TIP3 H210812 9.834 7.154 12.851 0.4848 -1.4517 0.0849 18080TIP3 OH210813 0.100 5.331 12.938 0.7724 -0.2580 0.4286 18080TIP3 H110814 0.066 5.380 13.012 -0.6241 -1.8143 0.8873 18080TIP3 H210815 0.030 5.270 12.915 0.5840 1.0070 -3.0376 18081TIP3 OH210816 5.255 5.436 2.637 -0.6913 0.0369 -0.0971 18081TIP3 H110817 5.240 5.515 2.690 -0.1015 -0.2357 0.4875 18081TIP3 H210818 5.300 5.468 2.558 -1.4256 0.4230 -0.3654 18082TIP3 OH210819 0.288 11.463 10.284 0.1267 -0.1912 -0.2370 18082TIP3 H110820 0.290 11.411 10.204 0.1968 -0.7747 0.1378 18082TIP3 H210821 0.374 11.505 10.287 -0.1140 0.3571 -0.8011 18083TIP3 OH210822 3.096 2.998 2.195 -0.2263 -0.1748 0.3485 18083TIP3 H110823 3.159 3.066 2.171 3.2226 -2.7968 1.2508 18083TIP3 H210824 3.068 2.961 2.111 1.2534 -0.4197 -0.0686 18084TIP3 OH210825 1.122 1.314 9.538 -0.5673 0.2570 -0.1300 18084TIP3 H110826 1.065 1.368 9.592 -0.9043 0.5410 -0.7513 18084TIP3 H210827 1.207 1.357 9.541 -0.2134 -0.5074 1.3005 18085TIP3 OH210828 7.070 5.187 1.009 0.6939 -0.1523 -0.0172 18085TIP3 H110829 7.076 5.215 0.918 1.1564 0.6936 0.2665 18085TIP3 H210830 7.158 5.201 1.044 0.2546 0.5376 0.8422 18086TIP3 OH210831 10.544 8.585 12.019 0.0453 0.8717 -0.2458 18086TIP3 H110832 10.619 8.574 11.961 1.5062 0.8402 1.5291 18086TIP3 H210833 10.546 8.677 12.044 -0.2259 0.7718 0.1559 18087TIP3 OH210834 5.477 6.393 2.652 0.4798 0.3325 0.2623 18087TIP3 H110835 5.481 6.353 2.565 -0.7185 1.1406 -0.1962 18087TIP3 H210836 5.516 6.479 2.640 0.2170 0.4846 0.4844 18088TIP3 OH210837 9.505 3.265 3.072 -0.5445 -0.3228 -0.0013 18088TIP3 H110838 9.518 3.218 2.990 -0.1663 1.3382 -0.9503 18088TIP3 H210839 9.457 3.204 3.128 -0.2556 -1.7230 -1.2271 18089TIP3 OH210840 0.479 3.016 3.444 -0.0677 -0.1268 0.2797 18089TIP3 H110841 0.558 2.968 3.469 0.1266 0.3020 0.5020 18089TIP3 H210842 0.498 3.049 3.356 0.0523 0.0878 0.3863 18090TIP3 OH210843 9.944 5.324 1.014 -0.3193 0.3678 -0.3347 18090TIP3 H110844 9.930 5.247 1.069 0.3187 0.0495 -0.6071 18090TIP3 H210845 9.875 5.384 1.040 1.7256 1.5404 3.1150 18091TIP3 OH210846 10.854 4.076 11.955 -0.3555 0.6770 0.2609 18091TIP3 H110847 10.838 4.001 11.898 -1.2009 0.4958 0.7109 18091TIP3 H210848 10.860 4.039 12.043 -0.7401 1.1288 0.4856 18092TIP3 OH210849 1.396 4.642 2.911 -0.0158 -0.3437 0.0173 18092TIP3 H110850 1.372 4.611 2.824 2.2962 -0.9392 -0.4848 18092TIP3 H210851 1.392 4.737 2.904 1.5517 -0.3261 -1.2420 18093TIP3 OH210852 11.359 8.807 9.872 0.6406 -0.1866 -0.3748 18093TIP3 H110853 11.282 8.814 9.815 0.6907 -1.3362 -0.6031 18093TIP3 H210854 11.430 8.846 9.821 0.2097 0.9889 -0.1173 18094TIP3 OH210855 10.944 4.143 10.827 0.2907 -0.2531 0.2193 18094TIP3 H110856 10.996 4.095 10.762 1.2862 -0.5534 1.2135 18094TIP3 H210857 10.884 4.077 10.862 0.5095 -0.3580 0.3946 18095TIP3 OH210858 10.478 1.791 12.373 -0.0650 0.0967 -0.3551 18095TIP3 H110859 10.473 1.698 12.395 -0.1820 0.0993 -0.3722 18095TIP3 H210860 10.419 1.833 12.435 1.9765 0.4827 1.4870 18096TIP3 OH210861 8.329 4.806 12.651 -0.1249 -0.2079 -0.2089 18096TIP3 H110862 8.328 4.893 12.611 -1.6127 -1.0493 -2.1521 18096TIP3 H210863 8.286 4.819 12.736 -0.8546 0.8683 -0.7165 18097TIP3 OH210864 4.499 4.787 12.755 -0.1096 0.5689 0.1589 18097TIP3 H110865 4.582 4.814 12.793 1.5229 -2.3250 -1.0417 18097TIP3 H210866 4.521 4.756 12.667 -2.3074 -1.0405 0.0849 18098TIP3 OH210867 4.174 6.302 11.465 -0.5321 0.1091 -0.0017 18098TIP3 H110868 4.113 6.324 11.394 0.8807 2.6012 -0.5304 18098TIP3 H210869 4.167 6.375 11.527 0.9131 -0.2310 0.6062 18099TIP3 OH210870 10.516 4.840 12.132 -0.0234 0.8875 0.5163 18099TIP3 H110871 10.510 4.771 12.066 -0.6856 -1.2158 2.6376 18099TIP3 H210872 10.443 4.898 12.112 -1.4890 -0.8486 0.5786 18100TIP3 OH210873 5.314 0.102 2.212 0.0192 0.3803 0.8789 18100TIP3 H110874 5.235 0.128 2.163 0.3174 0.9786 0.7104 18100TIP3 H210875 5.314 0.160 2.289 1.0739 1.3964 0.1360 18101TIP3 OH210876 0.696 4.378 3.116 -0.5455 -0.0912 -0.0285 18101TIP3 H110877 0.680 4.473 3.116 1.3954 0.3112 1.8558 18101TIP3 H210878 0.707 4.356 3.024 -0.9830 1.5115 -0.5074 18102TIP3 OH210879 7.293 6.297 1.306 -0.5744 -0.0231 -0.0031 18102TIP3 H110880 7.219 6.358 1.306 -1.6616 -1.2916 0.0166 18102TIP3 H210881 7.254 6.212 1.284 0.7282 -0.8980 0.9128 18103TIP3 OH210882 3.306 5.937 0.656 -0.0664 0.0008 0.5540 18103TIP3 H110883 3.298 6.032 0.645 -2.1121 -0.1499 0.2908 18103TIP3 H210884 3.274 5.901 0.574 -0.2953 -0.9244 1.0348 18104TIP3 OH210885 6.272 4.507 2.101 -0.2669 -0.6932 -0.6637 18104TIP3 H110886 6.190 4.493 2.149 1.4141 -1.6742 2.1713 18104TIP3 H210887 6.303 4.419 2.081 1.1220 -0.4450 0.2640 18105TIP3 OH210888 11.247 10.536 4.968 -0.1896 -0.0534 -0.0385 18105TIP3 H110889 11.279 10.455 4.930 0.2506 0.4983 -0.8885 18105TIP3 H210890 11.307 10.555 5.040 -0.0124 -0.2465 -0.1338 18106TIP3 OH210891 5.270 3.581 10.159 -0.1220 -0.6500 -0.1343 18106TIP3 H110892 5.227 3.575 10.244 -2.3445 0.1077 -1.1335 18106TIP3 H210893 5.200 3.565 10.095 1.3287 -0.4847 -1.8489 18107TIP3 OH210894 1.883 1.493 10.615 -0.6010 -0.0019 0.1415 18107TIP3 H110895 1.846 1.577 10.641 -1.9730 -0.8860 1.1866 18107TIP3 H210896 1.941 1.514 10.541 -0.6091 1.8866 0.6289 18108TIP3 OH210897 0.044 5.093 3.291 0.1836 -0.2944 -0.0931 18108TIP3 H110898 0.022 5.149 3.216 0.4605 0.5441 0.4357 18108TIP3 H210899 0.095 5.021 3.253 2.0000 1.1282 -0.5025 18109TIP3 OH210900 1.388 8.290 4.623 -0.1266 0.1318 0.1501 18109TIP3 H110901 1.364 8.303 4.714 3.0032 1.3264 0.9193 18109TIP3 H210902 1.446 8.214 4.624 0.8020 0.8040 -0.6496 18110TIP3 OH210903 6.862 9.805 12.007 -0.2922 -0.6946 -0.3624 18110TIP3 H110904 6.931 9.819 11.942 0.7173 2.0750 1.1707 18110TIP3 H210905 6.909 9.796 12.090 -1.6475 3.2027 1.0376 18111TIP3 OH210906 7.078 6.430 10.641 0.0494 0.7394 -0.2032 18111TIP3 H110907 7.144 6.453 10.707 1.9817 -1.0156 -1.4015 18111TIP3 H210908 7.052 6.340 10.663 0.6088 0.1846 -1.6760 18112TIP3 OH210909 6.655 6.074 4.410 0.3635 -0.4480 0.1565 18112TIP3 H110910 6.648 5.981 4.390 0.6758 -0.4118 -0.1290 18112TIP3 H210911 6.590 6.089 4.479 0.1240 -0.8213 0.0147 18113TIP3 OH210912 7.601 2.397 0.017 -0.0914 0.1898 -0.1860 18113TIP3 H110913 7.611 2.344 0.096 2.4086 0.2413 -0.4092 18113TIP3 H210914 7.533 2.353 -0.033 0.0424 -1.2627 0.8677 18114TIP3 OH210915 4.260 10.057 13.582 0.1099 -0.0559 0.0207 18114TIP3 H110916 4.316 10.095 13.514 -0.8212 0.8346 -0.2730 18114TIP3 H210917 4.211 9.988 13.538 -0.0496 0.1115 -0.0623 18115TIP3 OH210918 10.596 6.487 10.227 0.3772 0.7267 0.5365 18115TIP3 H110919 10.539 6.559 10.255 -1.0489 0.1990 -0.8568 18115TIP3 H210920 10.552 6.451 10.150 0.7630 -1.9741 1.4778 18116TIP3 OH210921 6.706 8.468 11.246 0.3101 -0.3362 0.2232 18116TIP3 H110922 6.657 8.530 11.300 -2.5989 -1.3426 -1.0648 18116TIP3 H210923 6.776 8.521 11.207 1.1713 0.8687 3.1497 18117TIP3 OH210924 2.784 8.973 9.411 0.2206 -0.2607 -0.3691 18117TIP3 H110925 2.837 8.956 9.333 3.2775 0.5206 1.3659 18117TIP3 H210926 2.716 9.033 9.380 1.0162 -0.3543 -2.5446 18118TIP3 OH210927 4.143 1.815 2.787 0.3233 0.0475 0.4220 18118TIP3 H110928 4.090 1.774 2.856 0.6547 -2.4323 -0.6893 18118TIP3 H210929 4.233 1.798 2.813 0.4697 0.1786 -0.0041 18119TIP3 OH210930 7.532 9.599 9.432 -0.5212 -0.2269 0.5963 18119TIP3 H110931 7.545 9.657 9.357 1.5253 -0.8989 0.3709 18119TIP3 H210932 7.454 9.634 9.476 -2.8524 -0.8299 -2.7167 18120TIP3 OH210933 5.013 8.145 0.281 -0.8739 0.1504 -0.2798 18120TIP3 H110934 4.941 8.085 0.260 -0.5741 -1.5543 2.8217 18120TIP3 H210935 4.970 8.225 0.310 -1.3301 0.8167 -2.6027 18121TIP3 OH210936 6.929 2.129 2.425 -0.7214 -0.6498 0.5833 18121TIP3 H110937 6.994 2.161 2.362 -0.3399 1.2539 1.8370 18121TIP3 H210938 6.849 2.178 2.405 -1.6433 -2.4893 -0.5154 18122TIP3 OH210939 2.757 8.183 2.804 0.0427 -0.6845 0.3361 18122TIP3 H110940 2.689 8.115 2.797 -0.2575 -0.3195 -0.4184 18122TIP3 H210941 2.721 8.246 2.866 -0.3890 -0.4124 -0.1816 18123TIP3 OH210942 6.410 0.850 2.214 0.5688 0.1569 -0.1423 18123TIP3 H110943 6.465 0.913 2.259 0.3249 -0.7435 1.5124 18123TIP3 H210944 6.362 0.806 2.284 -0.1676 -1.0172 -1.3312 18124TIP3 OH210945 6.120 11.556 1.414 0.3246 0.3535 -0.3086 18124TIP3 H110946 6.146 11.475 1.370 -0.6361 0.2376 -0.6889 18124TIP3 H210947 6.129 11.536 1.508 -1.8671 -0.9374 -0.2950 18125TIP3 OH210948 2.498 2.757 11.411 -0.1362 0.3503 0.3507 18125TIP3 H110949 2.427 2.793 11.358 -0.4251 -0.0087 0.4892 18125TIP3 H210950 2.575 2.764 11.355 -0.0568 1.7582 0.6025 18126TIP3 OH210951 10.832 2.553 11.836 0.2784 0.5326 0.6030 18126TIP3 H110952 10.863 2.632 11.881 1.6376 0.3456 0.0542 18126TIP3 H210953 10.788 2.502 11.903 -0.4229 1.6402 1.0208 18127TIP3 OH210954 8.664 9.411 13.397 -0.5878 0.3545 0.5642 18127TIP3 H110955 8.732 9.420 13.330 -1.6667 2.7560 -0.2885 18127TIP3 H210956 8.598 9.476 13.374 -1.4551 0.6214 3.4626 18128TIP3 OH210957 7.713 0.020 0.283 -0.6923 -0.5122 0.0844 18128TIP3 H110958 7.773 0.019 0.358 1.5107 2.4122 -1.4410 18128TIP3 H210959 7.756 -0.035 0.218 0.7807 1.9815 -1.1912 18129TIP3 OH210960 9.734 5.566 0.340 0.2219 -0.1360 0.0276 18129TIP3 H110961 9.772 5.483 0.311 -1.1240 -0.8637 0.2950 18129TIP3 H210962 9.700 5.548 0.427 -2.3795 -0.0760 -0.8838 18130TIP3 OH210963 10.796 3.458 8.990 -0.4320 -0.1377 0.6679 18130TIP3 H110964 10.708 3.425 8.973 1.0281 -3.9470 -0.5160 18130TIP3 H210965 10.830 3.482 8.903 0.3637 -0.6999 0.8073 18131TIP3 OH210966 10.670 11.597 0.572 0.2933 0.6149 -0.0285 18131TIP3 H110967 10.628 11.527 0.622 0.1180 -0.1788 -1.2504 18131TIP3 H210968 10.742 11.626 0.628 0.2783 -0.4353 0.5642 18132TIP3 OH210969 0.593 0.397 11.660 0.4431 -0.2252 0.1296 18132TIP3 H110970 0.645 0.412 11.581 0.0260 -0.1086 -0.1246 18132TIP3 H210971 0.521 0.459 11.654 1.2241 0.8594 1.3560 18133TIP3 OH210972 11.159 4.302 8.893 0.1485 0.4668 -0.2847 18133TIP3 H110973 11.173 4.390 8.859 -2.7408 1.6912 1.3131 18133TIP3 H210974 11.229 4.291 8.958 -0.2755 2.2510 0.5546 18134TIP3 OH210975 4.673 2.235 3.862 0.4271 -0.2061 0.6184 18134TIP3 H110976 4.750 2.261 3.913 0.3364 -1.4589 1.4285 18134TIP3 H210977 4.699 2.250 3.771 1.5848 -0.4946 0.8860 18135TIP3 OH210978 0.436 0.864 9.452 -0.2658 -0.6295 -0.8725 18135TIP3 H110979 0.495 0.803 9.407 1.0014 0.4374 -0.7165 18135TIP3 H210980 0.453 0.949 9.411 1.2303 0.4654 1.8209 18136TIP3 OH210981 1.211 11.220 8.708 0.5629 0.1093 -0.1525 18136TIP3 H110982 1.222 11.272 8.628 -1.0373 -0.8314 -1.0199 18136TIP3 H210983 1.218 11.284 8.779 0.9170 1.1364 -1.0843 18137TIP3 OH210984 2.046 0.883 2.141 0.3230 -0.4671 -0.1381 18137TIP3 H110985 2.053 0.828 2.062 -0.9263 -0.1077 -0.5248 18137TIP3 H210986 1.952 0.887 2.158 0.4725 0.8010 0.4339 18138TIP3 OH210987 4.616 9.682 11.130 0.8200 0.4325 -0.8010 18138TIP3 H110988 4.549 9.702 11.195 -0.2473 0.1496 -1.7878 18138TIP3 H210989 4.609 9.587 11.116 -0.9280 0.8452 -3.3576 18139TIP3 OH210990 0.350 3.089 10.289 0.2360 -0.1310 -0.3361 18139TIP3 H110991 0.438 3.069 10.320 -0.0701 0.1001 0.6989 18139TIP3 H210992 0.292 3.046 10.351 -0.4231 2.2869 0.8468 18140TIP3 OH210993 2.615 3.623 0.047 0.4006 0.6289 0.4543 18140TIP3 H110994 2.562 3.592 -0.026 1.7313 -2.8783 0.7915 18140TIP3 H210995 2.590 3.715 0.058 -2.1004 0.4171 -2.3451 18141TIP3 OH210996 8.822 2.737 9.545 0.1297 -0.4216 0.0841 18141TIP3 H110997 8.897 2.794 9.525 -0.9179 1.3417 0.9419 18141TIP3 H210998 8.746 2.795 9.541 -1.0285 -1.8393 0.6975 18142TIP3 OH210999 2.843 1.586 9.797 0.5587 -0.5230 0.3198 18142TIP3 H111000 2.848 1.666 9.848 -0.7134 -0.9321 1.1351 18142TIP3 H211001 2.808 1.520 9.858 0.3726 -1.3766 -0.6741 18143TIP3 OH211002 6.190 9.827 10.111 -0.6950 0.1681 0.0750 18143TIP3 H111003 6.258 9.792 10.168 0.1919 0.7660 -0.5677 18143TIP3 H211004 6.118 9.850 10.169 -0.7936 -1.4756 0.6440 18144TIP3 OH211005 3.809 1.006 13.038 0.4096 0.1068 -0.4488 18144TIP3 H111006 3.839 0.921 13.005 0.6695 0.0762 -0.1358 18144TIP3 H211007 3.835 1.068 12.969 2.0477 0.2143 0.2189 18145TIP3 OH211008 5.263 11.439 9.848 -0.1494 0.0457 -0.1519 18145TIP3 H111009 5.286 11.439 9.755 0.7669 -0.4388 0.0575 18145TIP3 H211010 5.330 11.384 9.889 0.1991 1.2552 0.9716 18146TIP3 OH211011 2.563 7.342 0.208 0.1911 -0.1029 -0.2371 18146TIP3 H111012 2.557 7.289 0.129 -2.0516 -1.0615 0.5036 18146TIP3 H211013 2.486 7.318 0.259 2.7187 -1.3274 3.3935 18147TIP3 OH211014 11.151 10.795 2.902 0.2772 0.1600 0.3283 18147TIP3 H111015 11.150 10.755 2.815 -0.9087 2.7080 -0.9505 18147TIP3 H211016 11.198 10.877 2.890 0.2726 0.4693 2.1567 18148TIP3 OH211017 2.610 0.747 10.159 -0.3122 0.3090 -0.3096 18148TIP3 H111018 2.593 0.681 10.092 0.7039 0.2120 -0.4907 18148TIP3 H211019 2.564 0.715 10.237 0.8686 -1.0676 -0.1466 18149TIP3 OH211020 5.814 3.292 0.598 -0.8753 0.1294 0.3376 18149TIP3 H111021 5.744 3.231 0.572 -0.0983 -0.0033 -1.5856 18149TIP3 H211022 5.886 3.235 0.625 -0.0835 0.1033 -1.6319 18150TIP3 OH211023 4.617 0.883 12.049 0.5367 0.3203 -0.4374 18150TIP3 H111024 4.599 0.977 12.039 -0.3569 0.3464 1.0582 18150TIP3 H211025 4.712 0.876 12.038 0.7550 1.5575 0.3884 18151TIP3 OH211026 1.411 9.331 11.784 0.4325 -0.4723 0.3335 18151TIP3 H111027 1.356 9.365 11.854 0.4858 1.3047 -0.4430 18151TIP3 H211028 1.494 9.377 11.793 0.5566 -0.4639 -0.6863 18152TIP3 OH211029 2.573 8.609 8.497 -0.1969 -0.1355 0.7226 18152TIP3 H111030 2.542 8.650 8.577 -0.2107 1.2377 0.0451 18152TIP3 H211031 2.513 8.537 8.482 -1.5518 0.9424 0.7876 18153TIP3 OH211032 6.114 11.303 0.547 -0.3156 -0.6210 -0.2540 18153TIP3 H111033 6.182 11.342 0.602 -0.4714 0.0301 -0.5234 18153TIP3 H211034 6.144 11.214 0.531 0.1318 -0.5545 0.2096 18154TIP3 OH211035 1.220 9.400 10.884 -0.0753 -0.0806 0.1061 18154TIP3 H111036 1.214 9.405 10.980 -0.5087 0.3248 0.0609 18154TIP3 H211037 1.308 9.432 10.864 -0.5445 1.3925 0.2676 18155TIP3 OH211038 9.693 10.281 2.472 -0.5460 -0.5833 0.5555 18155TIP3 H111039 9.623 10.232 2.429 -0.6429 -0.1891 0.2609 18155TIP3 H211040 9.773 10.235 2.447 -0.5608 -0.0806 -0.4394 18156TIP3 OH211041 0.850 11.036 3.510 0.2597 0.1222 -0.0739 18156TIP3 H111042 0.789 11.030 3.583 1.1215 -4.0489 0.5119 18156TIP3 H211043 0.800 11.008 3.434 0.6511 -0.4786 -0.1191 18157TIP3 OH211044 0.842 6.871 0.922 0.1201 0.6254 0.0836 18157TIP3 H111045 0.852 6.785 0.963 -3.2501 0.4737 0.9266 18157TIP3 H211046 0.851 6.855 0.828 0.7712 -0.4094 0.3162 18158TIP3 OH211047 9.015 10.403 9.689 0.0192 0.6064 0.6943 18158TIP3 H111048 9.074 10.348 9.740 1.2882 1.1473 -0.1493 18158TIP3 H211049 9.064 10.483 9.672 -0.8176 0.9352 -0.3362 18159TIP3 OH211050 5.731 3.997 11.479 -0.1828 -0.5623 0.3473 18159TIP3 H111051 5.709 4.033 11.393 -0.9202 -0.2650 0.6478 18159TIP3 H211052 5.812 4.040 11.504 0.1787 -0.8573 -0.3219 18160TIP3 OH211053 10.684 0.551 3.490 0.3057 -0.8598 -0.0728 18160TIP3 H111054 10.713 0.504 3.411 -0.1444 0.1934 -0.8852 18160TIP3 H211055 10.634 0.625 3.457 -0.0125 -0.4741 1.2218 18161TIP3 OH211056 9.382 10.179 2.663 0.4398 0.5758 -0.2421 18161TIP3 H111057 9.411 10.138 2.745 1.3343 0.2684 -0.6916 18161TIP3 H211058 9.422 10.265 2.664 0.8116 0.4092 -0.5498 18162TIP3 OH211059 4.437 9.556 10.142 0.8816 0.0377 -0.2311 18162TIP3 H111060 4.382 9.573 10.218 -0.6239 -2.0799 -0.7560 18162TIP3 H211061 4.526 9.552 10.177 0.1639 -1.5554 1.5958 18163TIP3 OH211062 9.180 11.559 9.634 0.3360 0.4791 -0.4777 18163TIP3 H111063 9.222 11.473 9.642 -3.9290 -1.7662 0.5504 18163TIP3 H211064 9.137 11.555 9.548 2.1840 2.8008 -1.6174 18164TIP3 OH211065 3.137 1.063 3.545 0.1847 0.4075 0.0748 18164TIP3 H111066 3.084 1.132 3.506 -1.2459 0.4261 1.9108 18164TIP3 H211067 3.119 0.985 3.492 -2.4502 0.1956 1.1109 18165TIP3 OH211068 2.979 1.375 12.580 0.6491 -0.2374 -0.0146 18165TIP3 H111069 2.938 1.449 12.624 1.6656 0.3621 -0.0451 18165TIP3 H211070 2.912 1.307 12.580 -0.6182 0.9512 -0.7306 18166TIP3 OH211071 1.961 3.677 4.411 0.6665 0.4887 -0.3043 18166TIP3 H111072 1.952 3.766 4.376 -1.0335 0.2633 -0.5259 18166TIP3 H211073 1.905 3.677 4.489 3.8751 0.8074 2.2193 18167TIP3 OH211074 2.577 3.712 11.940 -1.0911 0.3852 0.1085 18167TIP3 H111075 2.646 3.653 11.971 -0.4203 0.3878 -1.3325 18167TIP3 H211076 2.601 3.797 11.977 -1.2385 0.0678 0.9568 18168TIP3 OH211077 2.087 2.204 8.501 0.2302 0.1028 -0.1309 18168TIP3 H111078 1.994 2.215 8.483 0.0579 0.7835 1.1422 18168TIP3 H211079 2.130 2.241 8.424 -0.5273 0.5185 -0.3668 18169TIP3 OH211080 1.925 6.070 10.441 -0.4196 0.1266 -0.2583 18169TIP3 H111081 1.920 6.109 10.528 -0.3917 0.5020 -0.4207 18169TIP3 H211082 2.014 6.087 10.412 -0.3488 -0.2338 -0.2535 18170TIP3 OH211083 5.401 8.806 11.046 -0.3868 -1.0006 -0.0499 18170TIP3 H111084 5.365 8.722 11.073 -1.4653 0.1266 2.2807 18170TIP3 H211085 5.392 8.863 11.122 0.5199 1.1921 -1.4510 18171TIP3 OH211086 8.759 3.427 0.964 -0.0083 -0.0050 0.4138 18171TIP3 H111087 8.723 3.501 0.916 -1.0918 -0.5988 0.2750 18171TIP3 H211088 8.696 3.412 1.035 0.0532 -0.9626 0.2726 18172TIP3 OH211089 3.633 10.144 2.652 0.3710 -0.3089 -0.1761 18172TIP3 H111090 3.639 10.185 2.566 0.2614 0.4132 0.1473 18172TIP3 H211091 3.549 10.098 2.652 0.3742 -0.3121 -0.4612 18173TIP3 OH211092 7.925 6.851 12.260 0.2922 -0.5376 0.4198 18173TIP3 H111093 8.012 6.821 12.286 0.1448 -1.0731 0.3124 18173TIP3 H211094 7.929 6.947 12.266 0.4403 -0.6182 1.8030 18174TIP3 OH211095 2.119 7.012 2.936 -0.0216 0.2598 0.4209 18174TIP3 H111096 2.069 6.997 3.016 0.3323 -2.4761 0.2277 18174TIP3 H211097 2.059 7.060 2.879 -1.4664 -0.5944 1.1591 18175TIP3 OH211098 8.345 4.281 0.098 -0.4994 -0.5488 0.3026 18175TIP3 H111099 8.345 4.192 0.133 -1.2684 -1.2032 -1.2735 18175TIP3 H211100 8.438 4.303 0.089 -0.2625 -0.5071 2.2430 18176TIP3 OH211101 9.567 8.333 11.299 -0.4623 -0.0408 -0.5853 18176TIP3 H111102 9.537 8.331 11.208 1.9412 -0.2861 -1.4443 18176TIP3 H211103 9.601 8.245 11.314 -0.3407 0.1705 0.3836 18177TIP3 OH211104 0.167 8.866 10.305 0.0392 -0.0423 -0.7391 18177TIP3 H111105 0.107 8.793 10.315 -1.7091 1.2115 -1.5592 18177TIP3 H211106 0.202 8.857 10.216 -0.5985 0.4105 -1.0394 18178TIP3 OH211107 6.798 1.872 3.923 -0.2624 -0.2475 -0.2777 18178TIP3 H111108 6.860 1.842 3.858 1.3247 -0.3248 1.1999 18178TIP3 H211109 6.747 1.940 3.878 -0.2456 -1.3274 -2.0099 18179TIP3 OH211110 5.841 7.171 0.881 0.5906 0.4595 0.4896 18179TIP3 H111111 5.772 7.234 0.861 -1.0878 -1.7305 -1.1753 18179TIP3 H211112 5.825 7.146 0.972 -1.8246 -1.0450 -0.2541 18180TIP3 OH211113 1.245 2.659 10.530 0.5922 0.3394 -0.0400 18180TIP3 H111114 1.287 2.592 10.477 0.7353 0.2206 0.2230 18180TIP3 H211115 1.238 2.735 10.472 0.2480 0.0387 -0.4016 18181TIP3 OH211116 1.318 4.380 1.394 -0.3231 0.1062 0.0232 18181TIP3 H111117 1.247 4.406 1.453 1.7162 -0.2012 2.8117 18181TIP3 H211118 1.358 4.462 1.367 -1.2056 0.2457 -0.9076 18182TIP3 OH211119 3.484 4.363 0.251 0.0911 -0.2282 -0.0494 18182TIP3 H111120 3.409 4.338 0.306 1.1928 -1.4464 0.9615 18182TIP3 H211121 3.446 4.422 0.186 -1.5483 0.0669 1.0835 18183TIP3 OH211122 10.076 2.392 10.223 -0.4580 -0.2487 0.1262 18183TIP3 H111123 10.091 2.355 10.136 0.5351 -1.7258 0.8821 18183TIP3 H211124 9.994 2.440 10.214 0.3656 0.9044 -2.0014 18184TIP3 OH211125 8.708 0.203 12.976 -0.4080 0.4174 0.3793 18184TIP3 H111126 8.725 0.140 13.047 -0.6074 1.9440 1.8599 18184TIP3 H211127 8.784 0.261 12.977 -0.4915 0.5548 -0.5855 18185TIP3 OH211128 4.497 1.535 1.323 0.2656 0.6896 -0.2612 18185TIP3 H111129 4.410 1.530 1.283 -0.4912 -1.7747 1.4784 18185TIP3 H211130 4.494 1.615 1.375 -0.2407 1.6242 -1.6498 18186TIP3 OH211131 3.195 4.404 10.738 -0.1364 -0.6272 0.5654 18186TIP3 H111132 3.160 4.492 10.727 0.9621 -0.3763 -1.3830 18186TIP3 H211133 3.146 4.367 10.812 -3.4811 0.1672 -1.0959 18187TIP3 OH211134 10.062 2.521 3.351 0.6353 0.5505 0.4064 18187TIP3 H111135 10.133 2.570 3.309 -0.2052 1.1972 -0.2858 18187TIP3 H211136 10.096 2.499 3.437 2.1415 -0.2095 -0.3396 18188TIP3 OH211137 4.589 4.746 3.490 -0.4610 -0.1976 -0.1266 18188TIP3 H111138 4.552 4.819 3.441 -0.6001 0.0933 0.4030 18188TIP3 H211139 4.669 4.724 3.443 -0.3277 0.4093 -0.1921 18189TIP3 OH211140 0.245 10.768 3.815 -0.4866 -0.4101 0.1399 18189TIP3 H111141 0.172 10.830 3.817 -0.8093 -0.6888 -1.6405 18189TIP3 H211142 0.204 10.683 3.800 0.1342 -0.7352 0.2405 18190TIP3 OH211143 7.989 1.428 11.079 0.2282 0.3869 -0.0155 18190TIP3 H111144 8.062 1.462 11.131 -1.3093 -0.3517 2.8071 18190TIP3 H211145 7.914 1.481 11.105 -0.9897 -1.2714 -0.0211 18191TIP3 OH211146 9.437 2.102 10.284 -0.1792 -0.0129 0.1436 18191TIP3 H111147 9.446 2.192 10.317 -0.7247 0.1897 -0.2526 18191TIP3 H211148 9.361 2.068 10.330 -1.5287 0.5805 -1.5433 18192TIP3 OH211149 3.731 2.660 10.619 -0.1958 -0.7729 -0.3183 18192TIP3 H111150 3.683 2.717 10.558 -0.1596 0.3322 0.6356 18192TIP3 H211151 3.748 2.580 10.569 2.0683 0.9961 -2.6562 18193TIP3 OH211152 5.819 3.150 12.878 -0.3106 0.1185 0.0743 18193TIP3 H111153 5.902 3.197 12.881 -0.4180 0.2498 1.8271 18193TIP3 H211154 5.841 3.060 12.902 -0.5901 0.0103 -0.0661 18194TIP3 OH211155 8.879 9.092 11.471 0.0355 -0.6918 -0.5306 18194TIP3 H111156 8.783 9.095 11.467 0.0503 -1.3707 -2.2888 18194TIP3 H211157 8.899 9.000 11.485 0.4369 -0.1973 3.0122 18195TIP3 OH211158 8.479 9.850 0.971 0.0601 0.1996 -0.1438 18195TIP3 H111159 8.481 9.815 0.882 1.6557 -1.3686 0.4463 18195TIP3 H211160 8.387 9.849 0.996 -0.3675 0.3222 -1.6348 18196TIP3 OH211161 8.809 11.500 3.280 0.1798 -0.8722 -0.1837 18196TIP3 H111162 8.730 11.550 3.299 0.6951 -0.4100 0.7951 18196TIP3 H211163 8.788 11.452 3.200 -0.6730 0.1321 -0.5829 18197TIP3 OH211164 9.984 4.319 0.114 0.0798 0.2426 -0.3836 18197TIP3 H111165 10.014 4.247 0.058 -2.4083 -0.1784 -1.2916 18197TIP3 H211166 9.951 4.384 0.052 -2.4195 -0.0777 0.5311 18198TIP3 OH211167 4.765 9.375 10.818 -0.2755 -0.1871 -0.2631 18198TIP3 H111168 4.784 9.469 10.820 0.3731 -0.3261 0.9356 18198TIP3 H211169 4.846 9.335 10.784 -1.0439 -0.2292 -2.1773 18199TIP3 OH211170 9.539 0.736 2.300 0.3526 0.0138 -0.4596 18199TIP3 H111171 9.627 0.736 2.337 -1.0822 0.2727 3.4777 18199TIP3 H211172 9.540 0.806 2.235 2.2777 2.3026 1.8126 18200TIP3 OH211173 8.095 2.958 10.387 -0.4531 0.1365 -0.5122 18200TIP3 H111174 8.061 2.987 10.472 -0.6919 0.2898 -0.6599 18200TIP3 H211175 8.156 2.887 10.409 1.4185 1.8166 0.0096 18201TIP3 OH211176 6.515 4.628 2.131 0.3346 0.5224 0.3623 18201TIP3 H111177 6.427 4.592 2.117 0.4610 -0.2856 1.4494 18201TIP3 H211178 6.500 4.719 2.154 -0.3127 0.1587 1.4585 18202TIP3 OH211179 10.683 6.785 10.476 0.5542 -0.3246 0.0382 18202TIP3 H111180 10.694 6.837 10.396 2.5945 -0.7045 0.0173 18202TIP3 H211181 10.753 6.815 10.534 -0.1729 -0.8777 1.2518 18203TIP3 OH211182 6.743 2.992 2.878 -0.4922 -0.3317 -0.3912 18203TIP3 H111183 6.754 3.026 2.967 -2.3773 1.2320 -0.7047 18203TIP3 H211184 6.774 2.901 2.883 0.9821 0.2091 1.4317 18204TIP3 OH211185 7.287 4.835 11.709 0.5842 0.0337 -0.3522 18204TIP3 H111186 7.312 4.780 11.635 1.3877 -2.0545 1.3595 18204TIP3 H211187 7.255 4.773 11.774 1.3822 1.6157 1.6412 18205TIP3 OH211188 10.437 5.127 13.523 0.1023 -0.2805 -0.3985 18205TIP3 H111189 10.362 5.180 13.552 0.9492 0.6292 0.1898 18205TIP3 H211190 10.454 5.157 13.434 -0.3604 -0.6443 -0.6128 18206TIP3 OH211191 9.131 10.339 10.082 0.2068 0.2609 -0.1788 18206TIP3 H111192 9.129 10.348 10.177 -0.8686 -0.4998 -0.1136 18206TIP3 H211193 9.045 10.372 10.053 -0.3657 -1.5781 -0.6748 18207TIP3 OH211194 11.114 10.919 8.666 -0.1492 -0.4203 -0.0234 18207TIP3 H111195 11.036 10.872 8.638 -0.3497 -0.7079 0.9705 18207TIP3 H211196 11.111 11.002 8.618 -0.0509 -1.1952 -1.4217 18208TIP3 OH211197 1.423 10.551 2.725 0.2869 0.7644 -0.0964 18208TIP3 H111198 1.422 10.584 2.815 -0.1610 2.0719 -0.5464 18208TIP3 H211199 1.332 10.559 2.696 0.7421 2.1232 -1.2473 18209TIP3 OH211200 4.485 4.082 3.544 0.0273 0.2416 -0.1250 18209TIP3 H111201 4.532 4.110 3.622 -1.2023 3.1373 -0.3148 18209TIP3 H211202 4.537 4.009 3.510 3.0930 1.7679 0.9147 18210TIP3 OH211203 4.822 0.003 0.639 0.6802 0.0349 -0.3718 18210TIP3 H111204 4.845 0.030 0.551 1.4634 -1.2165 -0.5764 18210TIP3 H211205 4.879 0.056 0.696 0.9906 0.0275 -0.6732 18211TIP3 OH211206 11.174 1.546 11.845 0.3687 -0.1984 0.2047 18211TIP3 H111207 11.248 1.604 11.858 -0.6402 0.4986 3.7341 18211TIP3 H211208 11.097 1.603 11.846 -0.3870 -1.0798 -1.7395 18212TIP3 OH211209 9.807 3.853 2.669 -0.4660 0.4706 0.1812 18212TIP3 H111210 9.721 3.814 2.656 -0.0271 -0.0975 -1.2965 18212TIP3 H211211 9.792 3.947 2.664 -1.2318 0.4675 1.7185 18213TIP3 OH211212 3.572 9.351 9.332 -0.3912 -0.2167 -0.3615 18213TIP3 H111213 3.543 9.419 9.271 1.1031 -0.0575 -0.9364 18213TIP3 H211214 3.571 9.271 9.280 1.5076 0.0225 -0.8511 18214TIP3 OH211215 7.474 7.968 2.520 -0.2636 -0.0512 -0.0969 18214TIP3 H111216 7.477 7.872 2.526 -3.1584 -0.2403 -0.0038 18214TIP3 H211217 7.480 7.986 2.426 0.2830 -0.3043 -0.1167 18215TIP3 OH211218 7.221 6.227 2.406 -0.4715 -0.5818 -0.3726 18215TIP3 H111219 7.245 6.225 2.313 -0.3516 -0.7523 -0.3387 18215TIP3 H211220 7.294 6.183 2.450 1.3996 2.7043 0.2292 18216TIP3 OH211221 10.293 2.564 8.627 -0.1000 0.0176 -0.7324 18216TIP3 H111222 10.267 2.647 8.665 -1.8603 -0.1748 -1.4412 18216TIP3 H211223 10.319 2.586 8.537 1.2748 0.0440 -0.3595 18217TIP3 OH211224 8.126 8.709 12.793 -0.2848 -0.5641 -0.0555 18217TIP3 H111225 8.211 8.677 12.823 -0.4402 -1.7435 -0.7923 18217TIP3 H211226 8.143 8.798 12.764 0.3220 -0.1774 1.4016 18218TIP3 OH211227 6.705 5.759 4.109 0.4879 -0.0589 -0.2957 18218TIP3 H111228 6.685 5.756 4.203 0.0755 -0.8618 -0.3991 18218TIP3 H211229 6.636 5.814 4.072 0.5373 0.0976 -0.1560 18219TIP3 OH211230 8.887 0.720 0.906 -0.1693 0.3231 0.1691 18219TIP3 H111231 8.962 0.679 0.950 0.3592 -0.9020 -1.7498 18219TIP3 H211232 8.926 0.771 0.835 -1.1287 -0.5202 -0.9962 18220TIP3 OH211233 3.248 4.058 4.560 -0.2766 -0.1475 0.2677 18220TIP3 H111234 3.324 4.115 4.548 -0.4382 0.4713 1.9014 18220TIP3 H211235 3.233 4.057 4.654 -1.2777 -1.6226 0.1293 18221TIP3 OH211236 7.360 8.227 2.105 -0.7292 0.2717 -0.1867 18221TIP3 H111237 7.315 8.156 2.059 0.4981 -1.4534 1.1361 18221TIP3 H211238 7.413 8.270 2.038 -1.3771 -0.1509 -0.9809 18222TIP3 OH211239 11.397 4.974 10.142 0.6786 0.2654 -0.4266 18222TIP3 H111240 11.429 5.045 10.087 1.9083 -0.8859 -1.2856 18222TIP3 H211241 11.476 4.924 10.164 -0.1825 -1.0722 -0.2280 18223TIP3 OH211242 11.531 1.356 1.936 0.4238 0.2940 0.1911 18223TIP3 H111243 11.449 1.362 1.984 1.0075 -1.6804 1.5480 18223TIP3 H211244 11.556 1.447 1.920 -0.4316 1.0241 2.5784 18224TIP3 OH211245 6.777 0.642 3.388 -0.1283 0.5495 0.8675 18224TIP3 H111246 6.731 0.565 3.421 0.2638 -0.3589 -0.6335 18224TIP3 H211247 6.717 0.715 3.405 -0.7961 -0.1740 1.6752 18225TIP3 OH211248 0.595 3.687 3.411 -0.0487 0.5387 0.4910 18225TIP3 H111249 0.593 3.731 3.495 0.7947 -0.4284 1.0433 18225TIP3 H211250 0.574 3.596 3.431 -1.3172 0.5728 -0.5581 18226TIP3 OH211251 1.168 8.313 3.260 -0.6030 -0.3700 0.3118 18226TIP3 H111252 1.136 8.305 3.170 0.5748 0.6072 -0.2218 18226TIP3 H211253 1.125 8.393 3.293 -0.8683 -0.6112 0.5576 18227TIP3 OH211254 9.597 5.609 0.073 -1.0592 0.1583 -0.3139 18227TIP3 H111255 9.598 5.523 0.032 -1.1466 -0.2169 0.4532 18227TIP3 H211256 9.669 5.606 0.136 -2.4194 -0.1590 1.2984 18228TIP3 OH211257 11.055 8.727 11.039 0.2896 0.1302 -0.2131 18228TIP3 H111258 11.041 8.694 10.950 -0.3447 1.0179 -0.4543 18228TIP3 H211259 10.993 8.677 11.093 -0.1602 0.4150 -0.4611 18229TIP3 OH211260 10.306 9.793 10.895 0.3524 -0.6453 0.1621 18229TIP3 H111261 10.365 9.859 10.932 0.0331 -1.2046 1.7417 18229TIP3 H211262 10.257 9.760 10.970 -3.3118 1.0383 -1.2514 18230TIP3 OH211263 9.305 6.368 3.160 0.4152 -0.3705 -0.8202 18230TIP3 H111264 9.216 6.393 3.136 1.1247 1.1162 -2.0527 18230TIP3 H211265 9.296 6.278 3.193 -1.6284 0.0107 -0.1565 18231TIP3 OH211266 5.868 5.832 9.696 -0.3769 0.7422 -0.1847 18231TIP3 H111267 5.792 5.831 9.638 -1.0571 -2.9178 0.5079 18231TIP3 H211268 5.939 5.864 9.641 -1.0193 -2.3242 -3.1821 18232TIP3 OH211269 0.734 4.808 1.505 -0.4142 -0.4985 -0.4046 18232TIP3 H111270 0.742 4.902 1.489 2.3914 -1.0831 -3.5207 18232TIP3 H211271 0.665 4.779 1.446 -2.2248 -0.3277 1.5121 18233TIP3 OH211272 8.261 8.936 12.668 0.0817 -0.1979 -0.1638 18233TIP3 H111273 8.236 9.021 12.631 -0.2257 0.7308 2.0567 18233TIP3 H211274 8.341 8.954 12.718 -0.7028 -0.9208 1.4003 18234TIP3 OH211275 10.398 1.324 11.495 0.4738 0.3017 0.5247 18234TIP3 H111276 10.382 1.395 11.433 0.3003 -0.1076 0.0977 18234TIP3 H211277 10.408 1.246 11.441 -0.1742 -0.1479 1.0287 18235TIP3 OH211278 11.503 3.843 4.630 -0.1419 -0.3636 0.3585 18235TIP3 H111279 11.571 3.837 4.563 -0.3737 -0.8265 0.1590 18235TIP3 H211280 11.523 3.770 4.690 -1.2543 -1.3722 -0.4527 18236TIP3 OH211281 10.594 1.805 11.364 -0.6395 -0.2681 -0.0311 18236TIP3 H111282 10.659 1.765 11.307 0.4723 0.3366 0.7722 18236TIP3 H211283 10.618 1.775 11.452 -0.8555 0.7403 0.3847 18237TIP3 OH211284 3.245 1.769 12.926 -0.5107 0.7471 0.0492 18237TIP3 H111285 3.207 1.842 12.878 -1.5619 -0.0644 -0.3839 18237TIP3 H211286 3.321 1.742 12.874 -0.7327 0.8632 -0.3311 18238TIP3 OH211287 8.917 4.175 12.507 -0.5586 -0.0127 -0.5933 18238TIP3 H111288 8.826 4.148 12.514 -0.1168 -1.5107 -0.4377 18238TIP3 H211289 8.964 4.096 12.481 0.7834 0.5980 -0.0958 18239TIP3 OH211290 10.899 3.062 11.028 0.1288 -0.0241 -1.2495 18239TIP3 H111291 10.850 3.112 10.962 -3.2227 -2.6017 -0.9728 18239TIP3 H211292 10.892 3.114 11.108 -3.2324 -0.6588 -0.9729 18240TIP3 OH211293 6.834 6.191 10.079 -0.5953 -0.0269 0.5553 18240TIP3 H111294 6.750 6.145 10.068 0.6735 -2.2867 -0.2915 18240TIP3 H211295 6.894 6.144 10.021 0.8479 2.7324 -0.3525 18241TIP3 OH211296 3.057 4.952 9.692 -0.3357 0.7162 -0.2074 18241TIP3 H111297 2.977 4.980 9.735 -0.6079 -0.0722 -0.1777 18241TIP3 H211298 3.043 4.859 9.673 0.5737 0.5623 -0.1818 18242TIP3 OH211299 1.061 10.867 11.350 0.7340 0.5441 -0.3080 18242TIP3 H111300 0.999 10.852 11.279 -1.5729 -1.7179 1.9630 18242TIP3 H211301 1.142 10.827 11.320 -0.4187 -1.1032 -1.3818 18243TIP3 OH211302 1.236 7.300 13.164 -0.1265 -0.7465 0.1665 18243TIP3 H111303 1.229 7.392 13.191 1.4382 -0.3572 -0.6477 18243TIP3 H211304 1.156 7.282 13.115 -1.1910 -0.3125 1.6837 18244TIP3 OH211305 7.409 10.440 12.678 0.3102 0.2548 -0.2236 18244TIP3 H111306 7.483 10.448 12.738 1.5005 -1.2791 -1.3960 18244TIP3 H211307 7.341 10.396 12.728 0.4633 0.9452 0.6216 18245TIP3 OH211308 10.577 5.523 10.467 -0.2441 -0.6725 -0.3527 18245TIP3 H111309 10.561 5.446 10.413 -1.5792 0.2806 -1.3878 18245TIP3 H211310 10.495 5.571 10.466 0.7945 1.2020 -0.4471 18246TIP3 OH211311 1.483 1.180 11.651 -0.5928 0.1761 -0.5227 18246TIP3 H111312 1.499 1.271 11.625 1.1454 0.3611 0.9984 18246TIP3 H211313 1.501 1.178 11.745 -1.4734 -1.5652 -0.3510 18247TIP3 OH211314 8.205 2.379 9.999 0.0882 -0.0948 0.0066 18247TIP3 H111315 8.247 2.333 9.926 -1.9245 -0.3627 -1.0715 18247TIP3 H211316 8.181 2.465 9.963 0.9654 0.5992 1.0301 18248TIP3 OH211317 9.002 11.602 3.522 0.0379 0.6715 -0.5087 18248TIP3 H111318 8.967 11.538 3.583 -0.2287 2.5150 1.3714 18248TIP3 H211319 8.986 11.565 3.435 -1.3310 -1.1364 0.4784 18249TIP3 OH211320 1.266 10.415 11.468 0.0071 0.2993 -0.0498 18249TIP3 H111321 1.173 10.409 11.492 0.2962 -0.7830 0.8493 18249TIP3 H211322 1.312 10.373 11.540 1.0461 -1.2701 -1.5439 18250TIP3 OH211323 9.946 1.023 4.311 -0.5609 0.1278 0.0738 18250TIP3 H111324 9.945 1.091 4.379 -1.7553 0.5327 -0.3160 18250TIP3 H211325 9.859 1.028 4.272 0.4076 0.5776 -2.1766 18251TIP3 OH211326 1.167 8.046 3.966 -0.0861 -0.3175 0.4355 18251TIP3 H111327 1.095 8.067 4.025 -0.2943 -0.0223 0.0788 18251TIP3 H211328 1.170 7.950 3.963 -1.5473 -0.3625 -0.8563 18252TIP3 OH211329 6.877 0.386 13.441 -0.4983 -0.6558 -0.3837 18252TIP3 H111330 6.786 0.364 13.457 -0.1574 -2.3675 -0.6371 18252TIP3 H211331 6.924 0.351 13.517 -0.0712 0.5170 -0.0804 18253TIP3 OH211332 6.492 0.957 9.211 -0.7046 0.2494 -0.1607 18253TIP3 H111333 6.483 0.902 9.134 1.8070 -2.0851 1.0208 18253TIP3 H211334 6.411 0.943 9.260 -0.6995 -1.4235 -0.5467 18254TIP3 OH211335 10.212 2.190 8.863 0.8175 -0.1171 0.9379 18254TIP3 H111336 10.155 2.235 8.801 2.4104 0.5118 -0.1460 18254TIP3 H211337 10.211 2.099 8.835 2.6624 0.3847 -1.0441 18255TIP3 OH211338 6.805 0.856 8.277 -0.2672 0.0236 0.0029 18255TIP3 H111339 6.894 0.885 8.257 -0.3348 1.3289 1.4667 18255TIP3 H211340 6.808 0.825 8.367 -1.4617 0.8573 0.3564 18256TIP3 OH211341 10.925 4.791 11.092 -0.6728 0.0445 -0.1438 18256TIP3 H111342 11.002 4.811 11.144 -0.2625 -2.2844 0.2366 18256TIP3 H211343 10.957 4.737 11.020 -1.4060 2.2288 -2.2848 18257TIP3 OH211344 3.813 6.201 3.453 0.0569 0.6894 0.1000 18257TIP3 H111345 3.859 6.284 3.441 0.2071 0.7095 0.7477 18257TIP3 H211346 3.882 6.138 3.474 -0.1762 0.6772 0.8792 18258TIP3 OH211347 10.598 2.966 12.769 0.7115 -0.5617 -0.1120 18258TIP3 H111348 10.669 2.903 12.784 -0.7050 -2.1340 0.3571 18258TIP3 H211349 10.638 3.035 12.716 2.4551 -1.6294 -0.2759 18259TIP3 OH211350 10.880 0.931 13.293 0.4134 0.0506 0.0438 18259TIP3 H111351 10.937 0.879 13.349 0.8540 -1.1632 -1.4737 18259TIP3 H211352 10.793 0.895 13.307 0.5697 -0.4580 -0.2686 18260TIP3 OH211353 5.177 5.237 12.288 0.2597 0.3712 -0.5161 18260TIP3 H111354 5.250 5.236 12.226 0.1277 2.4211 -0.7576 18260TIP3 H211355 5.142 5.326 12.284 -0.6788 0.1571 1.4432 18261TIP3 OH211356 0.274 3.612 1.406 0.3023 -0.2978 -0.0271 18261TIP3 H111357 0.307 3.676 1.469 -0.4324 -0.0790 0.1408 18261TIP3 H211358 0.350 3.590 1.352 0.3735 1.3396 -0.6447 18262TIP3 OH211359 3.261 3.871 9.322 -0.2756 -0.5322 0.0292 18262TIP3 H111360 3.257 3.858 9.227 -1.3333 -0.3808 0.0429 18262TIP3 H211361 3.315 3.798 9.353 -0.1249 -0.7254 -0.6560 18263TIP3 OH211362 8.284 4.919 1.847 -0.1863 -0.4452 -0.2466 18263TIP3 H111363 8.300 4.912 1.941 0.7832 0.2818 -0.3384 18263TIP3 H211364 8.268 5.012 1.832 0.9851 -0.3337 -0.9663 18264TIP3 OH211365 6.829 0.236 12.514 -0.4950 0.9415 -0.0891 18264TIP3 H111366 6.842 0.172 12.444 -2.1457 -1.8821 1.9691 18264TIP3 H211367 6.745 0.212 12.553 -1.5220 4.8018 0.5030 18265TIP3 OH211368 8.565 5.196 11.584 0.1283 0.2775 -0.1577 18265TIP3 H111369 8.553 5.244 11.502 2.2481 1.4575 0.1688 18265TIP3 H211370 8.524 5.251 11.651 -0.6310 -0.1601 -0.2447 18266TIP3 OH211371 3.121 8.688 2.674 0.0931 0.2530 -0.5521 18266TIP3 H111372 3.068 8.635 2.615 0.3126 -2.0060 1.1750 18266TIP3 H211373 3.150 8.628 2.742 3.6421 1.6977 -0.5573 18267TIP3 OH211374 0.874 2.663 2.103 -0.1742 -0.3591 0.0161 18267TIP3 H111375 0.823 2.625 2.174 1.6618 0.3220 1.7796 18267TIP3 H211376 0.955 2.612 2.101 -0.1730 -0.3702 -1.6412 18268TIP3 OH211377 9.482 6.893 11.471 0.3696 0.5693 -0.2257 18268TIP3 H111378 9.505 6.924 11.558 1.5488 0.8876 -0.6311 18268TIP3 H211379 9.495 6.970 11.414 0.3984 0.1438 -0.8054 18269TIP3 OH211380 4.532 1.748 12.925 0.6245 0.2796 -0.8560 18269TIP3 H111381 4.533 1.714 13.014 2.0098 -0.3207 -1.0758 18269TIP3 H211382 4.579 1.683 12.874 1.0610 1.2796 -1.7684 18270TIP3 OH211383 5.804 11.163 13.472 0.2544 -0.0003 0.0455 18270TIP3 H111384 5.734 11.098 13.476 0.3928 -0.1767 -0.3455 18270TIP3 H211385 5.848 11.157 13.557 -0.3675 0.3008 0.3983 18271TIP3 OH211386 9.827 7.026 11.392 -0.2915 0.3609 0.2166 18271TIP3 H111387 9.881 7.000 11.466 -1.3740 -0.9070 0.6016 18271TIP3 H211388 9.881 7.009 11.315 0.5907 1.0626 0.6545 18272TIP3 OH211389 10.069 8.413 0.556 0.5323 0.0707 0.5926 18272TIP3 H111390 10.114 8.332 0.580 -0.4749 -0.6086 0.2507 18272TIP3 H211391 10.139 8.476 0.543 1.2759 -0.3755 2.1769 18273TIP3 OH211392 2.481 11.344 11.957 -0.1746 0.1834 0.0466 18273TIP3 H111393 2.550 11.295 11.913 0.2903 -0.9252 1.9074 18273TIP3 H211394 2.422 11.277 11.993 -1.2523 1.0689 -0.0096 18274TIP3 OH211395 11.200 2.564 9.986 -0.6157 0.1015 0.9508 18274TIP3 H111396 11.114 2.527 10.008 -0.1021 -0.6379 1.7734 18274TIP3 H211397 11.215 2.535 9.896 -1.8410 1.4520 0.2625 18275TIP3 OH211398 3.770 2.300 0.365 -0.2575 -0.0064 0.1763 18275TIP3 H111399 3.678 2.272 0.356 0.0921 -1.4136 0.7002 18275TIP3 H211400 3.785 2.304 0.459 -0.3922 2.5013 0.1646 18276TIP3 OH211401 9.964 0.626 2.683 -0.0927 0.7164 -0.0672 18276TIP3 H111402 10.050 0.636 2.724 -0.0366 -0.9813 0.2975 18276TIP3 H211403 9.903 0.663 2.746 0.4730 4.0071 -1.2676 18277TIP3 OH211404 5.701 2.350 2.871 0.7344 -0.1017 0.5099 18277TIP3 H111405 5.680 2.306 2.953 1.6195 -0.3069 0.6439 18277TIP3 H211406 5.797 2.346 2.866 0.6820 -0.2944 -0.6410 18278TIP3 OH211407 10.715 3.013 10.761 -0.3358 0.1996 0.1080 18278TIP3 H111408 10.685 3.033 10.672 0.2568 -3.6142 -1.1431 18278TIP3 H211409 10.808 2.993 10.751 -0.3140 -0.5236 1.5225 18279TIP3 OH211410 3.020 2.856 10.571 0.2672 -0.1893 0.4925 18279TIP3 H111411 3.024 2.821 10.482 -0.5592 -1.6523 0.9819 18279TIP3 H211412 2.968 2.936 10.563 0.8184 0.0872 -0.4355 18280TIP3 OH211413 8.804 9.606 11.932 -0.2615 -0.2296 -0.0018 18280TIP3 H111414 8.797 9.543 12.004 -1.4109 1.5562 1.5398 18280TIP3 H211415 8.773 9.689 11.969 1.4303 1.3477 -1.8561 18281TIP3 OH211416 5.897 1.458 11.953 0.6029 0.1883 -0.1030 18281TIP3 H111417 5.984 1.438 11.920 0.6496 -0.0685 0.1794 18281TIP3 H211418 5.880 1.547 11.922 1.3334 0.5845 0.6037 18282TIP3 OH211419 1.341 2.208 4.926 0.3266 -0.0956 0.3526 18282TIP3 H111420 1.296 2.188 4.845 1.4919 2.2773 -1.0065 18282TIP3 H211421 1.305 2.147 4.990 -1.5015 -1.2459 -1.6517 18283TIP3 OH211422 2.642 8.923 11.953 -0.0863 -0.2500 -0.0648 18283TIP3 H111423 2.630 9.018 11.944 0.4489 0.0125 1.6032 18283TIP3 H211424 2.639 8.907 12.048 2.7567 -1.4702 -0.0749 18284TIP3 OH211425 4.416 6.034 1.775 -0.2957 -0.2315 -0.2797 18284TIP3 H111426 4.477 6.014 1.845 0.0735 -0.4052 -0.6500 18284TIP3 H211427 4.355 6.097 1.813 0.5455 0.5031 -0.1296 18285TIP3 OH211428 10.772 3.730 10.391 -0.3099 0.0114 -0.0167 18285TIP3 H111429 10.840 3.668 10.419 -1.1596 -1.1321 -0.3781 18285TIP3 H211430 10.700 3.674 10.361 -0.8365 1.1886 -1.0438 18286TIP3 OH211431 10.257 6.429 2.205 0.3378 -0.7621 0.9956 18286TIP3 H111432 10.326 6.494 2.222 0.6337 -0.6864 -0.3850 18286TIP3 H211433 10.242 6.388 2.290 0.5955 0.6672 1.7707 18287TIP3 OH211434 1.483 8.333 12.092 0.1902 -0.0119 -0.6340 18287TIP3 H111435 1.560 8.364 12.044 0.3948 0.1134 -0.2347 18287TIP3 H211436 1.508 8.341 12.184 0.8229 -2.7566 -0.5048 18288TIP3 OH211437 9.609 5.243 2.464 0.0835 0.5031 0.9251 18288TIP3 H111438 9.665 5.309 2.505 -0.8571 -0.1069 3.3277 18288TIP3 H211439 9.670 5.179 2.428 0.9669 1.8770 -0.1648 18289TIP3 OH211440 2.409 1.361 9.390 -0.4056 -0.0497 0.7883 18289TIP3 H111441 2.401 1.385 9.483 -2.0435 -0.5494 0.8083 18289TIP3 H211442 2.383 1.269 9.387 -2.8613 0.5898 -0.4688 18290TIP3 OH211443 7.981 1.801 2.079 0.3731 -0.6034 -0.3025 18290TIP3 H111444 8.033 1.721 2.071 -0.1713 -0.8544 -1.6740 18290TIP3 H211445 7.923 1.785 2.154 1.6086 -0.6863 0.6623 18291TIP3 OH211446 3.676 5.047 13.200 -0.2843 -0.0884 -0.1726 18291TIP3 H111447 3.670 5.092 13.285 -1.8871 0.0402 -0.3299 18291TIP3 H211448 3.635 5.107 13.138 -0.2615 -0.7295 -0.8172 18292TIP3 OH211449 10.550 2.368 10.912 -0.4534 0.1314 -0.6219 18292TIP3 H111450 10.501 2.446 10.886 0.4160 1.2531 0.9548 18292TIP3 H211451 10.544 2.366 11.007 0.0876 -1.3631 -0.5998 18293TIP3 OH211452 8.100 9.300 0.103 -0.5241 -0.6622 -0.6457 18293TIP3 H111453 8.043 9.366 0.143 -0.7019 -0.6496 -0.9152 18293TIP3 H211454 8.040 9.239 0.061 -0.3449 -0.6867 -0.8732 18294TIP3 OH211455 1.198 8.894 1.948 -0.3119 -0.5984 0.1315 18294TIP3 H111456 1.153 8.959 1.894 -0.0522 0.2724 0.9316 18294TIP3 H211457 1.281 8.878 1.902 -0.0650 0.1828 0.2917 18295TIP3 OH211458 0.542 6.688 0.986 -0.5826 0.1538 -0.0532 18295TIP3 H111459 0.578 6.774 1.008 0.5412 -0.4454 0.5158 18295TIP3 H211460 0.452 6.706 0.958 -0.9185 1.3491 1.6680 18296TIP3 OH211461 3.493 7.141 1.330 -0.2196 0.0951 -0.1375 18296TIP3 H111462 3.489 7.175 1.241 1.0647 -0.3678 -0.3994 18296TIP3 H211463 3.426 7.190 1.378 -1.8075 -0.5517 -1.6280 18297TIP3 OH211464 2.743 5.388 3.782 -0.0758 -0.7472 -0.0194 18297TIP3 H111465 2.823 5.362 3.736 0.3072 -0.8866 0.7084 18297TIP3 H211466 2.673 5.374 3.718 0.4848 -0.5581 -0.6874 18298TIP3 OH211467 0.367 9.621 12.134 -0.0680 0.1912 0.1248 18298TIP3 H111468 0.444 9.664 12.096 -1.3416 2.2258 -0.3507 18298TIP3 H211469 0.361 9.538 12.088 1.8875 -0.0715 0.2558 18299TIP3 OH211470 4.486 10.868 13.498 -0.2405 -0.0490 -0.1918 18299TIP3 H111471 4.428 10.795 13.474 1.1721 -1.2873 0.0451 18299TIP3 H211472 4.543 10.879 13.422 0.9623 -0.6483 0.6011 18300TIP3 OH211473 7.877 10.476 0.226 -0.4610 0.1921 0.1823 18300TIP3 H111474 7.868 10.393 0.178 -1.3862 -0.4148 1.3542 18300TIP3 H211475 7.795 10.522 0.208 0.4279 1.3064 -1.2279 18301TIP3 OH211476 0.313 6.221 10.096 -0.4149 0.7070 -0.2428 18301TIP3 H111477 0.226 6.259 10.108 0.3286 2.3269 0.2482 18301TIP3 H211478 0.372 6.277 10.146 1.1619 0.6808 -1.9498 18302TIP3 OH211479 0.876 1.424 12.994 -0.0046 0.5745 0.7490 18302TIP3 H111480 0.918 1.508 13.013 0.9263 0.1663 0.5504 18302TIP3 H211481 0.931 1.359 13.038 1.3813 -0.2667 -1.9802 18303TIP3 OH211482 3.846 5.053 2.213 -0.0030 -0.0626 -0.5217 18303TIP3 H111483 3.849 4.964 2.248 0.5795 -0.8030 -2.3663 18303TIP3 H211484 3.937 5.084 2.218 -0.2250 0.5031 0.2365 18304TIP3 OH211485 6.661 2.989 11.528 -0.7488 -0.0699 0.2362 18304TIP3 H111486 6.617 2.906 11.547 2.3682 -1.6854 1.1158 18304TIP3 H211487 6.656 2.997 11.433 -1.4921 -1.0437 0.1714 18305TIP3 OH211488 2.492 4.510 11.314 -0.5647 -0.4940 -0.0704 18305TIP3 H111489 2.456 4.577 11.371 -0.3119 -1.9780 1.9295 18305TIP3 H211490 2.559 4.466 11.367 1.0734 -0.7164 -2.1669 18306TIP3 OH211491 2.444 11.280 10.734 -0.1982 0.0887 0.0932 18306TIP3 H111492 2.496 11.267 10.813 0.0303 -0.6466 -0.1699 18306TIP3 H211493 2.421 11.373 10.735 -1.3126 -0.1589 1.7046 18307TIP3 OH211494 3.779 4.715 0.930 -0.2864 -0.4937 0.2912 18307TIP3 H111495 3.849 4.699 0.867 -0.3752 -0.0161 0.0637 18307TIP3 H211496 3.807 4.794 0.978 -1.0689 0.2325 -0.4038 18308TIP3 OH211497 9.245 5.218 0.004 -0.4664 -0.2626 -0.0638 18308TIP3 H111498 9.322 5.175 -0.033 -1.6719 -1.4927 -1.2379 18308TIP3 H211499 9.271 5.241 0.093 1.6867 0.5639 -0.8510 18309TIP3 OH211500 2.979 6.533 11.999 0.2622 0.2323 0.4342 18309TIP3 H111501 3.071 6.559 12.004 0.4946 -0.7500 1.8265 18309TIP3 H211502 2.934 6.589 12.061 0.4230 -1.1491 1.8700 18310TIP3 OH211503 5.430 3.336 9.964 0.1623 -0.4995 -0.1631 18310TIP3 H111504 5.491 3.316 9.892 1.2841 2.2552 -0.0946 18310TIP3 H211505 5.365 3.395 9.925 0.8886 1.1866 1.0511 18311TIP3 OH211506 3.899 0.478 10.034 0.4951 -0.2097 -0.1162 18311TIP3 H111507 3.889 0.389 10.068 -2.8895 -0.2727 -0.9581 18311TIP3 H211508 3.890 0.470 9.940 0.1896 1.0417 -0.2204 18312TIP3 OH211509 5.070 9.891 11.231 -0.2624 0.1446 0.0358 18312TIP3 H111510 5.077 9.972 11.180 -1.3405 -0.0093 -0.3909 18312TIP3 H211511 5.092 9.917 11.320 -0.7094 0.9438 -0.0737 18313TIP3 OH211512 5.782 8.959 2.863 0.3550 -0.5465 -0.3285 18313TIP3 H111513 5.873 8.946 2.891 0.9917 1.6574 -1.1336 18313TIP3 H211514 5.783 9.043 2.817 -1.9243 -0.9220 -1.2032 18314TIP3 OH211515 8.733 1.796 0.635 -0.4948 -0.2698 -0.1946 18314TIP3 H111516 8.778 1.720 0.598 -0.3571 0.3253 -1.3025 18314TIP3 H211517 8.738 1.783 0.729 0.8039 -0.9149 -0.3220 18315TIP3 OH211518 6.336 2.342 12.037 -0.6815 0.5098 -0.2330 18315TIP3 H111519 6.361 2.362 11.947 -1.4258 -0.1776 -0.6025 18315TIP3 H211520 6.253 2.389 12.051 -1.9688 -1.4690 -0.8109 18316TIP3 OH211521 6.494 0.369 2.294 -0.1762 0.8241 0.1091 18316TIP3 H111522 6.585 0.370 2.266 0.3278 -0.8601 1.5305 18316TIP3 H211523 6.486 0.447 2.350 0.8124 0.2115 1.1402 18317TIP3 OH211524 8.861 6.924 4.637 0.1524 -0.2034 0.0848 18317TIP3 H111525 8.860 6.943 4.543 -1.9701 0.2582 0.1484 18317TIP3 H211526 8.881 6.830 4.643 -0.3282 -0.3732 -0.8651 18318TIP3 OH211527 5.767 8.698 1.705 -0.2154 0.1719 -0.1151 18318TIP3 H111528 5.756 8.701 1.610 -1.7279 -0.3682 0.0128 18318TIP3 H211529 5.685 8.660 1.737 0.5239 -0.2398 1.3626 18319TIP3 OH211530 3.784 8.568 1.043 -0.4499 -0.0086 0.0831 18319TIP3 H111531 3.796 8.493 0.985 1.1440 -2.6753 3.4734 18319TIP3 H211532 3.692 8.564 1.068 -0.8986 0.5505 -1.3736 18320TIP3 OH211533 7.178 0.154 11.301 -0.1732 -0.4812 0.0398 18320TIP3 H111534 7.190 0.080 11.241 -1.1582 0.2524 -1.1130 18320TIP3 H211535 7.260 0.158 11.351 1.0623 -0.5885 -1.8692 18321TIP3 OH211536 8.629 1.141 3.183 0.0639 0.1360 0.0620 18321TIP3 H111537 8.706 1.125 3.237 -0.1348 -1.7083 -0.1230 18321TIP3 H211538 8.633 1.074 3.114 -0.8056 1.0880 -0.9560 18322TIP3 OH211539 4.527 11.384 0.103 0.1380 -0.1627 0.1875 18322TIP3 H111540 4.456 11.332 0.067 0.1885 -0.5623 0.6570 18322TIP3 H211541 4.561 11.434 0.028 -0.7025 0.1164 -0.0196 18323TIP3 OH211542 10.431 11.581 3.235 0.1711 -0.1845 0.8121 18323TIP3 H111543 10.520 11.586 3.268 0.8939 1.1120 -1.1304 18323TIP3 H211544 10.436 11.523 3.159 -0.6672 -0.1736 0.7366 18324TIP3 OH211545 5.013 9.359 11.869 0.2107 0.3901 -0.0482 18324TIP3 H111546 4.942 9.295 11.874 -1.5095 2.2182 0.3876 18324TIP3 H211547 5.036 9.361 11.776 -0.8041 0.2574 -0.3179 18325TIP3 OH211548 4.151 10.233 0.222 0.3348 0.0093 -0.0886 18325TIP3 H111549 4.063 10.270 0.219 -0.1602 -1.0184 0.9623 18325TIP3 H211550 4.160 10.186 0.139 -0.6794 -1.0984 0.4056 18326TIP3 OH211551 10.081 2.411 8.691 0.5481 0.4324 0.3693 18326TIP3 H111552 10.161 2.445 8.652 0.3753 0.8827 0.3931 18326TIP3 H211553 10.011 2.453 8.641 0.2840 -2.0383 -1.4964 18327TIP3 OH211554 3.826 3.686 11.030 -0.1022 0.6436 0.8878 18327TIP3 H111555 3.749 3.639 10.999 1.2572 -0.9377 -0.1917 18327TIP3 H211556 3.796 3.777 11.039 -1.7329 0.3333 -0.8334 18328TIP3 OH211557 11.301 2.220 1.841 0.4551 0.2326 -0.0680 18328TIP3 H111558 11.362 2.202 1.770 -0.4078 -0.2033 -0.7179 18328TIP3 H211559 11.215 2.213 1.801 -0.0292 0.8197 0.8365 18329TIP3 OH211560 7.723 9.927 13.310 -0.2940 -0.2646 0.0758 18329TIP3 H111561 7.636 9.902 13.279 -0.5363 0.8975 -0.2253 18329TIP3 H211562 7.729 10.021 13.293 1.6966 -0.6197 -1.5066 18330TIP3 OH211563 1.870 8.029 12.697 -0.3244 0.1230 -0.2462 18330TIP3 H111564 1.778 8.003 12.687 -0.3802 0.8142 -1.7984 18330TIP3 H211565 1.911 7.954 12.740 -0.9777 -1.5757 -2.4161 18331TIP3 OH211566 1.559 8.564 2.830 0.5540 0.3958 0.3011 18331TIP3 H111567 1.546 8.504 2.757 0.6049 1.4852 -0.6347 18331TIP3 H211568 1.651 8.554 2.854 0.2660 -0.7854 0.9843 18332TIP3 OH211569 6.332 8.591 2.350 -0.2524 0.5158 0.0303 18332TIP3 H111570 6.356 8.503 2.322 -1.6508 0.9044 -2.7310 18332TIP3 H211571 6.406 8.646 2.323 0.7473 0.2569 2.0008 18333TIP3 OH211572 6.782 4.867 2.771 0.0818 -0.1463 -0.2649 18333TIP3 H111573 6.778 4.936 2.837 1.3374 0.7527 -1.0844 18333TIP3 H211574 6.807 4.912 2.691 -0.6697 -1.3303 -1.1982 18334TIP3 OH211575 0.068 8.479 8.763 0.0185 0.5281 -0.3712 18334TIP3 H111576 0.058 8.388 8.736 -0.4526 0.4796 -0.0351 18334TIP3 H211577 0.021 8.530 8.696 -1.8062 0.3582 0.7335 18335TIP3 OH211578 6.679 0.698 2.211 0.4804 -0.0526 -0.2228 18335TIP3 H111579 6.677 0.793 2.220 0.7879 -0.2868 3.7703 18335TIP3 H211580 6.596 0.669 2.248 0.4028 -1.4058 -1.3733 18336TIP3 OH211581 4.406 3.748 3.904 0.1571 0.6619 -0.1043 18336TIP3 H111582 4.316 3.780 3.899 0.5676 1.7181 -1.7977 18336TIP3 H211583 4.459 3.827 3.896 1.2462 0.0990 1.3401 18337TIP3 OH211584 7.675 0.444 2.575 -0.3244 0.3560 0.4807 18337TIP3 H111585 7.635 0.367 2.616 -0.0059 -0.5735 -0.8953 18337TIP3 H211586 7.756 0.457 2.623 0.1099 -0.7968 0.1055 18338TIP3 OH211587 8.390 5.024 11.290 -0.0824 -0.4402 0.2650 18338TIP3 H111588 8.373 4.957 11.357 0.5595 -1.8488 -0.9169 18338TIP3 H211589 8.483 5.016 11.272 0.3304 1.8409 1.1426 18339TIP3 OH211590 8.402 3.419 11.807 0.1793 1.0176 0.0220 18339TIP3 H111591 8.434 3.411 11.717 2.8904 0.9486 0.9021 18339TIP3 H211592 8.436 3.341 11.851 1.9321 2.6855 1.8503 18340TIP3 OH211593 0.029 5.456 9.283 0.1231 -0.2180 0.2460 18340TIP3 H111594 -0.044 5.430 9.227 0.7651 -0.1571 -0.6390 18340TIP3 H211595 0.088 5.380 9.282 0.6943 0.2162 -0.1234 18341TIP3 OH211596 0.992 0.604 10.496 0.6869 -0.2301 0.2000 18341TIP3 H111597 1.066 0.543 10.502 0.3145 -0.6392 0.7783 18341TIP3 H211598 0.932 0.564 10.433 1.4755 0.6887 -1.1960 18342TIP3 OH211599 1.981 0.480 10.835 0.0785 0.6887 -0.7349 18342TIP3 H111600 2.010 0.459 10.746 -0.4970 -0.2106 -0.7207 18342TIP3 H211601 1.891 0.513 10.823 -0.3100 -0.2230 -0.4198 18343TIP3 OH211602 7.164 4.418 10.528 0.4484 0.1720 0.8097 18343TIP3 H111603 7.075 4.433 10.497 0.6399 -0.3129 -0.0056 18343TIP3 H211604 7.154 4.397 10.621 -0.2291 0.6657 0.8526 18344TIP3 OH211605 7.408 1.654 1.504 0.1963 0.5630 -0.3118 18344TIP3 H111606 7.328 1.623 1.462 0.3381 -0.9105 0.4359 18344TIP3 H211607 7.424 1.740 1.466 -0.7811 0.1348 -1.7451 18345TIP3 OH211608 0.156 1.347 0.446 0.0662 0.5921 0.4466 18345TIP3 H111609 0.137 1.439 0.467 1.7750 0.8757 0.8803 18345TIP3 H211610 0.071 1.310 0.421 -0.8679 1.9857 1.4098 18346TIP3 OH211611 11.027 6.596 4.011 0.3893 0.0417 0.1911 18346TIP3 H111612 10.988 6.550 4.084 1.2170 0.2980 0.8076 18346TIP3 H211613 11.088 6.658 4.051 1.3071 -0.2381 -0.7355 18347TIP3 OH211614 0.897 0.179 1.169 0.4190 -0.7435 -0.2171 18347TIP3 H111615 0.928 0.235 1.097 1.4717 -0.3758 0.5043 18347TIP3 H211616 0.803 0.199 1.175 0.8497 1.4442 0.3951 18348TIP3 OH211617 6.423 8.064 1.514 -0.1783 -0.3438 0.2893 18348TIP3 H111618 6.465 8.133 1.566 1.8536 -0.3738 -1.1963 18348TIP3 H211619 6.457 8.077 1.425 -2.7108 -0.9489 -0.8442 18349TIP3 OH211620 10.481 2.857 1.706 0.0033 -0.1806 0.3155 18349TIP3 H111621 10.539 2.787 1.677 0.2349 -0.1721 0.7678 18349TIP3 H211622 10.487 2.857 1.801 0.9644 1.2663 0.2849 18350TIP3 OH211623 0.618 11.267 0.456 -0.0549 -0.0219 -0.2183 18350TIP3 H111624 0.630 11.284 0.362 -2.3475 -0.9926 -0.7695 18350TIP3 H211625 0.549 11.200 0.459 -0.4516 0.4087 2.1927 18351TIP3 OH211626 6.407 2.462 1.173 -0.1395 -0.4115 -0.1433 18351TIP3 H111627 6.337 2.527 1.170 -0.0277 -0.2413 0.8140 18351TIP3 H211628 6.362 2.378 1.159 -0.5783 -0.3320 0.7499 18352TIP3 OH211629 4.399 2.509 9.987 0.4117 -0.4838 -0.3615 18352TIP3 H111630 4.391 2.469 9.901 -1.3651 -1.3267 0.1526 18352TIP3 H211631 4.312 2.500 10.026 -0.0117 3.4796 0.0055 18353TIP3 OH211632 9.014 5.206 8.923 0.1555 0.4916 0.6206 18353TIP3 H111633 9.001 5.297 8.950 0.1209 0.8992 -0.6846 18353TIP3 H211634 8.969 5.199 8.839 -0.1010 -0.8239 0.8397 18354TIP3 OH211635 10.604 10.925 13.249 -0.1459 -0.3174 -0.6271 18354TIP3 H111636 10.597 10.899 13.158 1.6529 -1.3713 -0.5011 18354TIP3 H211637 10.697 10.946 13.261 -0.6605 1.5946 0.5172 18355TIP3 OH211638 5.783 8.072 12.195 0.4248 -0.0043 0.6645 18355TIP3 H111639 5.765 7.997 12.252 0.5149 -1.3383 -0.9961 18355TIP3 H211640 5.833 8.133 12.251 0.7490 -1.3740 1.9252 18356TIP3 OH211641 11.055 9.594 11.649 -0.0181 0.5700 0.3376 18356TIP3 H111642 10.972 9.628 11.615 0.6746 0.0638 -2.0462 18356TIP3 H211643 11.079 9.524 11.588 1.7742 0.1795 1.4286 18357TIP3 OH211644 10.725 3.332 8.653 -0.3412 0.0876 -0.1481 18357TIP3 H111645 10.797 3.385 8.687 -0.4002 -0.0434 0.1844 18357TIP3 H211646 10.768 3.257 8.612 -0.2134 0.7824 -1.3474 18358TIP3 OH211647 2.225 5.252 12.115 0.2971 -0.5289 -0.0244 18358TIP3 H111648 2.215 5.187 12.185 0.8884 -0.2624 0.3207 18358TIP3 H211649 2.157 5.316 12.132 -0.4891 -1.2070 -0.5468 18359TIP3 OH211650 10.013 10.690 12.720 0.1185 0.1548 0.0806 18359TIP3 H111651 9.975 10.734 12.643 -0.1519 0.4352 0.3700 18359TIP3 H211652 10.067 10.620 12.683 2.4849 2.1539 -0.5506 18360TIP3 OH211653 11.505 11.125 10.881 -0.2231 0.6053 0.1129 18360TIP3 H111654 11.525 11.212 10.848 -0.3450 0.8207 0.5970 18360TIP3 H211655 11.559 11.115 10.959 -2.1204 1.3061 1.6040 18361TIP3 OH211656 4.719 9.514 4.881 -0.3403 0.4404 0.2648 18361TIP3 H111657 4.684 9.575 4.946 -0.2341 0.9431 -0.1508 18361TIP3 H211658 4.785 9.464 4.929 -0.2009 0.8662 0.5250 18362TIP3 OH211659 7.617 4.630 11.815 0.0286 -0.0356 -0.1708 18362TIP3 H111660 7.626 4.566 11.745 -0.8950 0.2960 -0.6060 18362TIP3 H211661 7.624 4.715 11.772 -0.1824 0.1682 0.1885 18363TIP3 OH211662 4.697 2.615 11.305 -0.4753 0.4295 -0.3718 18363TIP3 H111663 4.742 2.699 11.297 -0.6882 0.5271 -0.5618 18363TIP3 H211664 4.614 2.637 11.348 0.4860 -0.0313 1.8383 18364TIP3 OH211665 1.599 11.438 4.597 -0.3902 -0.3790 0.4693 18364TIP3 H111666 1.571 11.349 4.617 -0.6365 -0.9123 -1.8903 18364TIP3 H211667 1.690 11.428 4.566 0.1505 0.4394 1.7182 18365TIP3 OH211668 2.674 0.451 1.117 -0.4445 -0.0227 -0.1627 18365TIP3 H111669 2.758 0.487 1.148 -1.3354 0.5914 1.6990 18365TIP3 H211670 2.635 0.523 1.067 -1.1915 0.8878 1.6106 18366TIP3 OH211671 0.643 2.324 4.379 0.1304 -0.7655 -0.6049 18366TIP3 H111672 0.636 2.405 4.430 1.3969 -0.6063 -0.6541 18366TIP3 H211673 0.572 2.330 4.314 0.1443 0.2553 -0.5412 18367TIP3 OH211674 3.566 9.820 3.281 -0.1294 0.0047 0.1795 18367TIP3 H111675 3.591 9.811 3.189 1.3072 0.2196 0.5187 18367TIP3 H211676 3.612 9.749 3.326 1.1179 1.2975 1.0500 18368TIP3 OH211677 6.052 3.873 1.785 0.3107 -0.0347 0.1289 18368TIP3 H111678 5.977 3.825 1.821 -0.5390 0.9746 -0.2245 18368TIP3 H211679 6.094 3.913 1.861 -1.6264 2.3063 0.0655 18369TIP3 OH211680 10.818 2.489 12.335 -0.6424 -0.0971 -0.2465 18369TIP3 H111681 10.870 2.503 12.414 0.0480 2.0880 -1.0080 18369TIP3 H211682 10.740 2.543 12.347 0.1582 1.4610 -1.6060 18370TIP3 OH211683 7.597 1.881 1.385 0.2739 -0.4027 0.8312 18370TIP3 H111684 7.648 1.962 1.392 -0.0578 -0.1803 0.7120 18370TIP3 H211685 7.632 1.837 1.308 -0.3834 0.2357 0.1526 18371TIP3 OH211686 0.367 4.025 12.459 0.3935 0.0500 -0.0844 18371TIP3 H111687 0.402 4.076 12.532 1.5880 1.3650 -1.5174 18371TIP3 H211688 0.273 4.022 12.474 0.4201 1.8155 0.5786 18372TIP3 OH211689 4.957 1.287 0.452 -0.4383 -0.2793 0.1412 18372TIP3 H111690 4.923 1.230 0.384 0.2012 1.2151 -1.5234 18372TIP3 H211691 4.890 1.286 0.520 -2.2607 -0.0047 -1.5539 18373TIP3 OH211692 6.704 2.251 1.877 -0.1828 0.4881 0.4276 18373TIP3 H111693 6.746 2.333 1.905 1.0657 -0.4238 1.3225 18373TIP3 H211694 6.712 2.253 1.782 -0.1572 1.3998 0.4334 18374TIP3 OH211695 9.069 8.242 1.565 -0.2708 0.0980 -0.1662 18374TIP3 H111696 9.144 8.297 1.544 0.2425 -0.5973 -0.1898 18374TIP3 H211697 9.012 8.248 1.488 1.1046 -1.6104 -1.3974 18375TIP3 OH211698 7.365 8.973 12.082 0.1280 -0.3478 0.1067 18375TIP3 H111699 7.370 8.931 12.168 -1.4424 -0.2601 0.2791 18375TIP3 H211700 7.432 9.042 12.085 0.2562 -0.4966 1.1754 18376TIP3 OH211701 8.701 4.603 11.226 0.1154 -0.1859 0.1925 18376TIP3 H111702 8.607 4.618 11.234 0.3857 1.3687 0.6878 18376TIP3 H211703 8.727 4.568 11.311 0.4466 2.1187 1.0848 18377TIP3 OH211704 7.126 9.441 3.758 -0.3551 -0.1039 0.8351 18377TIP3 H111705 7.188 9.504 3.720 -1.7596 2.3073 2.3261 18377TIP3 H211706 7.113 9.376 3.688 2.6583 0.0749 -0.0495 18378TIP3 OH211707 1.440 6.767 11.832 0.5406 0.2358 0.2008 18378TIP3 H111708 1.466 6.675 11.824 -0.4940 -0.1323 0.7743 18378TIP3 H211709 1.444 6.785 11.925 1.4771 1.0129 0.0159 18379TIP3 OH211710 3.937 8.986 10.274 0.0473 0.1006 0.4406 18379TIP3 H111711 3.907 8.949 10.191 -2.2766 2.6370 0.0003 18379TIP3 H211712 4.029 9.006 10.260 0.3635 -1.8752 -0.5768 18380TIP3 OH211713 1.135 5.498 10.747 -0.1147 0.0041 -0.4298 18380TIP3 H111714 1.115 5.497 10.840 -0.4800 1.9589 -0.4523 18380TIP3 H211715 1.185 5.418 10.732 -1.2932 -1.0662 1.1456 18381TIP3 OH211716 4.417 4.832 13.001 0.1251 -0.4262 0.3841 18381TIP3 H111717 4.446 4.828 12.910 -0.5362 0.1083 0.1393 18381TIP3 H211718 4.468 4.904 13.038 2.2346 -2.1894 1.1506 18382TIP3 OH211719 0.607 4.026 11.740 0.0983 0.4774 -0.1346 18382TIP3 H111720 0.699 4.036 11.715 0.4562 0.5942 1.2001 18382TIP3 H211721 0.596 3.932 11.750 1.1387 0.6021 3.4165 18383TIP3 OH211722 0.864 2.141 0.929 -0.1013 0.0272 -0.1022 18383TIP3 H111723 0.944 2.176 0.892 0.9635 -1.8199 0.3237 18383TIP3 H211724 0.886 2.122 1.021 -1.2401 0.1436 0.2124 18384TIP3 OH211725 5.814 9.824 3.977 -0.3224 -0.4500 0.1016 18384TIP3 H111726 5.721 9.813 3.958 -0.3433 -1.5754 0.7667 18384TIP3 H211727 5.849 9.869 3.900 -1.2959 -0.5654 -0.4255 18385TIP3 OH211728 0.160 1.456 4.820 0.1262 -0.5906 0.2814 18385TIP3 H111729 0.144 1.464 4.914 -0.1602 -1.6233 0.3400 18385TIP3 H211730 0.076 1.426 4.784 -0.2385 1.3273 -0.5503 18386TIP3 OH211731 4.177 7.942 3.818 -0.8326 -0.4143 0.1460 18386TIP3 H111732 4.110 7.897 3.869 1.0979 -5.0280 -0.9027 18386TIP3 H211733 4.131 7.971 3.739 -1.9747 -2.0068 0.1714 18387TIP3 OH211734 0.826 8.834 1.909 0.7047 0.2765 0.0189 18387TIP3 H111735 0.909 8.822 1.862 -0.8454 -1.2490 -2.5513 18387TIP3 H211736 0.786 8.911 1.867 1.0327 1.4154 1.6912 18388TIP3 OH211737 1.956 4.778 10.541 0.2212 0.6635 -0.6145 18388TIP3 H111738 1.938 4.705 10.481 1.5676 0.7440 -1.1571 18388TIP3 H211739 1.952 4.739 10.628 1.9899 -0.3481 -0.9369 18389TIP3 OH211740 3.184 5.982 1.878 -0.1733 -0.1960 0.1750 18389TIP3 H111741 3.228 5.912 1.831 -2.9543 -2.1874 0.3085 18389TIP3 H211742 3.197 5.962 1.970 -1.2489 -0.7560 0.2148 18390TIP3 OH211743 8.584 9.157 3.958 0.2495 -0.1696 -0.1629 18390TIP3 H111744 8.496 9.126 3.981 0.3265 -0.1506 0.1670 18390TIP3 H211745 8.573 9.201 3.874 -0.1880 0.4406 0.2095 18391TIP3 OH211746 10.866 2.705 0.479 -0.2437 0.0990 -0.2065 18391TIP3 H111747 10.813 2.731 0.554 -0.1397 -1.9989 0.6642 18391TIP3 H211748 10.813 2.640 0.433 1.2578 -1.5883 0.3365 18392TIP3 OH211749 1.444 2.398 3.441 0.0667 0.0301 0.4552 18392TIP3 H111750 1.447 2.310 3.403 0.3052 0.1234 0.2522 18392TIP3 H211751 1.398 2.387 3.524 -3.1954 0.3004 -1.1635 18393TIP3 OH211752 10.239 6.077 12.387 -0.1463 -0.3649 -0.0205 18393TIP3 H111753 10.230 6.100 12.295 2.0018 -0.3992 -0.2802 18393TIP3 H211754 10.157 6.033 12.409 -0.9178 0.1357 -1.7406 18394TIP3 OH211755 8.842 7.255 1.004 -0.0429 -0.0012 -1.0693 18394TIP3 H111756 8.874 7.258 1.095 1.7653 -0.1499 -1.6570 18394TIP3 H211757 8.885 7.178 0.967 1.2077 1.3957 -2.7064 18395TIP3 OH211758 1.350 1.536 11.174 0.2696 0.3603 0.2549 18395TIP3 H111759 1.356 1.490 11.090 -0.6816 1.7406 -0.6063 18395TIP3 H211760 1.295 1.613 11.156 -0.9219 0.0907 2.4138 18396TIP3 OH211761 6.077 6.374 2.640 -0.5986 0.5593 0.0607 18396TIP3 H111762 6.158 6.333 2.669 0.4191 2.5155 0.1379 18396TIP3 H211763 6.048 6.321 2.566 0.6829 -0.2472 0.1087 18397TIP3 OH211764 4.413 4.250 10.006 -0.4256 -0.4692 -0.1938 18397TIP3 H111765 4.444 4.222 9.920 -0.2226 -0.4755 -0.1168 18397TIP3 H211766 4.457 4.192 10.067 -1.1357 -0.9603 -0.1311 18398TIP3 OH211767 2.646 10.040 10.583 -0.1330 0.2157 -0.0069 18398TIP3 H111768 2.706 10.045 10.658 -0.1988 -1.5332 0.2177 18398TIP3 H211769 2.621 10.130 10.565 1.0812 0.8037 1.1135 18399TIP3 OH211770 4.463 9.982 13.159 0.3793 -0.3464 -0.9712 18399TIP3 H111771 4.514 9.932 13.096 1.7792 -0.8919 0.5234 18399TIP3 H211772 4.372 9.967 13.133 0.8557 -1.8735 -1.8704 18400TIP3 OH211773 0.613 1.527 10.990 0.3805 -0.6034 -0.0604 18400TIP3 H111774 0.639 1.604 11.040 -2.0244 -0.8228 1.7255 18400TIP3 H211775 0.680 1.461 11.009 0.9085 0.1611 0.7858 18401TIP3 OH211776 1.338 8.323 4.905 0.2394 0.5437 -0.4048 18401TIP3 H111777 1.392 8.272 4.964 -0.6803 -1.1444 -0.9660 18401TIP3 H211778 1.257 8.338 4.954 -1.1382 -2.1629 -1.6673 18402TIP3 OH211779 11.568 2.073 10.108 0.0649 0.4005 0.2135 18402TIP3 H111780 11.656 2.111 10.104 -0.1028 1.2924 2.7900 18402TIP3 H211781 11.575 2.004 10.175 -0.9574 -0.2446 -0.3145 18403TIP3 OH211782 10.937 10.674 11.000 0.0673 0.2409 -0.2918 18403TIP3 H111783 10.981 10.757 11.016 -1.6521 1.1463 -0.1405 18403TIP3 H211784 10.844 10.695 10.996 -0.5099 -1.8019 0.6673 18404TIP3 OH211785 0.623 7.494 11.620 0.1668 0.9662 -1.2378 18404TIP3 H111786 0.702 7.474 11.570 -0.6423 -1.4826 -1.6702 18404TIP3 H211787 0.643 7.576 11.664 2.7801 0.6413 -1.6537 18405TIP3 OH211788 0.988 3.413 0.474 -0.1955 -0.3852 0.2504 18405TIP3 H111789 1.011 3.356 0.400 1.2841 0.8502 -0.2945 18405TIP3 H211790 0.941 3.486 0.434 1.5618 0.8481 0.3014 18406TIP3 OH211791 1.474 2.203 11.805 0.3282 -0.3416 0.0988 18406TIP3 H111792 1.566 2.182 11.791 0.2126 -0.3471 -0.6562 18406TIP3 H211793 1.438 2.217 11.718 -0.6231 -1.3063 0.3114 18407TIP3 OH211794 5.404 2.175 10.404 0.3910 0.2288 0.1714 18407TIP3 H111795 5.462 2.139 10.338 -1.6031 1.1126 -2.2062 18407TIP3 H211796 5.316 2.169 10.365 -1.2963 -1.4692 3.7041 18408TIP3 OH211797 3.969 1.125 11.055 -0.4974 -0.0282 -0.2843 18408TIP3 H111798 3.903 1.157 11.116 0.7043 -0.9780 1.6413 18408TIP3 H211799 3.921 1.098 10.977 -2.3655 -0.5509 0.9943 18409TIP3 OH211800 11.026 10.911 10.421 -0.5944 0.5627 -0.3584 18409TIP3 H111801 10.976 10.910 10.339 -1.1139 -1.4473 -0.0532 18409TIP3 H211802 11.117 10.902 10.393 -0.7947 -0.4577 -0.7362 18410TIP3 OH211803 10.288 4.800 11.476 -0.0327 -0.2781 -0.0191 18410TIP3 H111804 10.352 4.807 11.404 -0.2535 -0.5372 -0.2423 18410TIP3 H211805 10.221 4.865 11.454 0.8448 1.0110 0.9442 18411TIP3 OH211806 8.132 10.485 11.195 0.3778 -0.5557 -0.7198 18411TIP3 H111807 8.179 10.521 11.120 0.8388 0.2440 -0.0571 18411TIP3 H211808 8.200 10.455 11.255 0.2285 2.3516 1.1205 18412TIP3 OH211809 5.495 11.091 0.542 0.3679 0.4626 -0.8381 18412TIP3 H111810 5.472 11.168 0.594 -0.5293 -0.6633 0.5449 18412TIP3 H211811 5.510 11.124 0.454 3.9428 2.7803 0.4394 18413TIP3 OH211812 7.528 9.195 9.914 -0.5517 -0.1189 0.0352 18413TIP3 H111813 7.570 9.262 9.861 -0.8189 1.2200 1.4525 18413TIP3 H211814 7.437 9.195 9.884 -0.4539 -0.1603 -0.2628 18414TIP3 OH211815 8.086 1.352 0.872 0.5902 0.2347 0.0427 18414TIP3 H111816 8.133 1.421 0.919 -0.4230 0.7081 0.3896 18414TIP3 H211817 8.006 1.338 0.923 1.1259 -1.7585 0.4155 18415TIP3 OH211818 7.218 3.695 1.043 0.1226 -0.0675 0.5570 18415TIP3 H111819 7.182 3.751 1.111 -0.9028 -1.6176 1.3620 18415TIP3 H211820 7.302 3.665 1.079 1.9674 2.8805 -0.9645 18416TIP3 OH211821 5.239 3.621 12.530 0.1959 -0.2527 -0.2880 18416TIP3 H111822 5.256 3.702 12.579 -0.8493 -1.5825 2.4677 18416TIP3 H211823 5.326 3.590 12.505 0.6584 1.2747 -0.7016 18417TIP3 OH211824 8.810 9.653 1.299 0.2220 -0.3489 -0.2581 18417TIP3 H111825 8.902 9.640 1.323 -0.0408 0.9159 1.7092 18417TIP3 H211826 8.787 9.738 1.337 -1.3582 0.1021 -2.0455 18418TIP3 OH211827 9.227 9.997 10.126 0.4580 0.1337 -0.0194 18418TIP3 H111828 9.276 9.990 10.044 1.6271 -0.9036 0.7368 18418TIP3 H211829 9.225 10.091 10.145 1.0927 0.2964 -0.7094 18419TIP3 OH211830 1.329 7.316 11.189 -0.1461 -0.0491 -0.5990 18419TIP3 H111831 1.342 7.363 11.271 -0.7234 -1.0855 0.1086 18419TIP3 H211832 1.352 7.379 11.121 0.7092 0.7098 0.3642 18420TIP3 OH211833 5.729 5.875 10.661 0.1307 -0.0606 -0.3152 18420TIP3 H111834 5.761 5.954 10.617 -1.7693 1.4439 0.8548 18420TIP3 H211835 5.725 5.809 10.592 1.3552 0.9763 -1.4172 18421TIP3 OH211836 1.307 8.942 11.069 0.1082 0.1108 0.1254 18421TIP3 H111837 1.342 8.894 11.143 1.6793 1.0946 0.0617 18421TIP3 H211838 1.315 9.034 11.094 -2.2157 0.4244 -0.0274 18422TIP3 OH211839 7.855 10.584 8.503 -0.2349 0.2354 0.1834 18422TIP3 H111840 7.912 10.661 8.500 1.2528 -0.8412 -0.0536 18422TIP3 H211841 7.901 10.522 8.560 -1.3806 -0.5104 0.3319 18423TIP3 OH211842 4.386 11.265 9.300 -0.3541 -0.5831 0.0215 18423TIP3 H111843 4.325 11.247 9.372 -0.6320 -0.1180 -0.0903 18423TIP3 H211844 4.438 11.185 9.291 -0.5790 -0.7816 0.4846 18424TIP3 OH211845 1.134 10.861 4.948 0.3751 -0.4523 0.3449 18424TIP3 H111846 1.201 10.879 4.882 0.8263 -0.8212 0.6941 18424TIP3 H211847 1.181 10.866 5.031 -0.4308 1.1668 0.7343 18425TIP3 OH211848 8.054 10.638 12.720 -0.4254 -0.0562 0.1013 18425TIP3 H111849 8.079 10.712 12.776 -0.7146 1.2060 -1.3564 18425TIP3 H211850 7.973 10.605 12.758 -1.4619 1.7753 -0.4219 18426TIP3 OH211851 8.382 10.746 11.418 -0.3554 -0.7549 -0.1158 18426TIP3 H111852 8.384 10.654 11.391 -0.5763 -0.9612 0.5340 18426TIP3 H211853 8.293 10.759 11.451 -1.0893 0.3577 -2.3763 18427TIP3 OH211854 3.278 9.914 0.020 -0.3532 0.2460 -0.5913 18427TIP3 H111855 3.370 9.926 0.043 0.1407 0.9597 -2.7340 18427TIP3 H211856 3.248 10.001 -0.005 -1.9638 0.2428 1.0652 18428TIP3 OH211857 6.322 8.701 9.471 -0.5403 -0.2572 0.6482 18428TIP3 H111858 6.249 8.694 9.410 -1.9324 -0.8954 2.3114 18428TIP3 H211859 6.338 8.796 9.477 -0.0560 -0.2105 -1.0318 18429TIP3 OH211860 0.418 3.386 0.051 -0.6595 0.3362 -0.3041 18429TIP3 H111861 0.353 3.340 0.104 -1.4060 -0.6028 -1.9761 18429TIP3 H211862 0.485 3.412 0.114 -1.5655 -0.6194 1.1231 18430TIP3 OH211863 3.916 1.688 3.343 -0.7684 0.2499 0.1935 18430TIP3 H111864 3.965 1.680 3.424 -0.6841 2.4864 0.4168 18430TIP3 H211865 3.979 1.666 3.274 -0.7479 -1.3127 0.6629 18431TIP3 OH211866 3.289 3.302 11.984 0.1768 -0.0145 1.2870 18431TIP3 H111867 3.197 3.327 11.997 0.5013 1.0588 1.5864 18431TIP3 H211868 3.301 3.305 11.889 -0.0687 -0.0482 1.2540 18432TIP3 OH211869 1.422 6.007 11.356 0.6100 -0.1956 0.0823 18432TIP3 H111870 1.364 6.083 11.360 0.9132 -0.0071 3.0628 18432TIP3 H211871 1.408 5.971 11.269 -1.3321 1.8737 -0.5600 18433TIP3 OH211872 11.502 6.743 0.269 0.3429 -0.6361 -0.0437 18433TIP3 H111873 11.406 6.737 0.269 0.3208 -0.3839 0.4966 18433TIP3 H211874 11.530 6.668 0.322 0.4992 -1.2795 -1.0067 18434TIP3 OH211875 11.292 4.118 12.263 -0.1805 0.0026 -0.1756 18434TIP3 H111876 11.238 4.158 12.193 -0.3931 0.1332 0.0597 18434TIP3 H211877 11.242 4.134 12.343 -1.1821 -2.3377 -0.2745 18435TIP3 OH211878 11.385 4.970 8.852 -0.3580 -0.5514 -0.2386 18435TIP3 H111879 11.469 5.014 8.865 -0.5432 -0.6083 1.2410 18435TIP3 H211880 11.323 5.040 8.834 -0.5203 -0.2328 1.4354 18436TIP3 OH211881 2.606 7.401 4.445 0.2547 -0.4324 -0.0638 18436TIP3 H111882 2.600 7.365 4.357 2.5252 1.7145 -1.2341 18436TIP3 H211883 2.533 7.463 4.451 0.0496 -0.6405 -0.4002 18437TIP3 OH211884 0.964 1.809 10.777 -0.0718 -0.4013 0.1069 18437TIP3 H111885 0.910 1.754 10.720 -0.8141 -0.0721 0.4806 18437TIP3 H211886 0.922 1.895 10.774 1.7642 0.5322 -1.4627 18438TIP3 OH211887 4.153 6.033 9.808 -0.3699 -0.3160 0.3380 18438TIP3 H111888 4.119 6.113 9.848 0.4490 0.5600 -0.7040 18438TIP3 H211889 4.114 6.031 9.721 1.2404 0.0661 -0.4220 18439TIP3 OH211890 0.044 9.680 3.707 -0.3679 0.2774 0.0076 18439TIP3 H111891 0.002 9.656 3.789 2.3655 -2.5440 0.7572 18439TIP3 H211892 0.022 9.610 3.646 1.5224 -0.2684 -0.1334 18440TIP3 OH211893 5.531 4.841 3.817 0.2464 0.0162 -0.3375 18440TIP3 H111894 5.567 4.762 3.857 -0.2655 -0.9778 -1.7500 18440TIP3 H211895 5.540 4.826 3.723 -1.8657 0.6635 -0.6839 18441TIP3 OH211896 11.384 3.911 3.670 0.0346 -0.5688 -0.1381 18441TIP3 H111897 11.354 3.969 3.601 -1.3620 -1.0603 0.0211 18441TIP3 H211898 11.412 3.832 3.624 -0.2007 -0.6178 -0.2001 18442TIP3 OH211899 3.786 8.071 13.364 -0.4814 -0.1314 -0.0830 18442TIP3 H111900 3.773 8.129 13.289 1.6317 1.5787 0.7628 18442TIP3 H211901 3.742 8.116 13.437 0.0434 -0.2602 0.3196 18443TIP3 OH211902 4.608 6.451 8.878 -0.0710 -0.3553 -0.4253 18443TIP3 H111903 4.604 6.469 8.784 -0.7803 -0.5463 -0.4345 18443TIP3 H211904 4.547 6.379 8.891 -1.4158 0.8857 0.4674 18444TIP3 OH211905 9.075 3.150 2.053 0.3246 -0.0382 0.1307 18444TIP3 H111906 9.116 3.130 1.969 2.1707 -1.1134 1.2005 18444TIP3 H211907 9.102 3.078 2.110 -3.1748 -0.8459 0.9887 18445TIP3 OH211908 11.391 5.402 10.363 0.0950 0.9499 0.0564 18445TIP3 H111909 11.304 5.437 10.342 0.3221 1.4929 -0.0118 18445TIP3 H211910 11.421 5.457 10.435 0.0894 0.3006 0.5529 18446TIP3 OH211911 3.372 10.077 12.962 -0.0950 -0.5479 0.9868 18446TIP3 H111912 3.387 10.054 12.870 0.0148 -0.4678 0.9837 18446TIP3 H211913 3.277 10.071 12.974 -0.3519 1.4519 0.3269 18447TIP3 OH211914 0.606 10.929 1.926 -0.4436 0.0109 0.3784 18447TIP3 H111915 0.617 10.865 1.997 0.8276 -1.1586 -0.8106 18447TIP3 H211916 0.512 10.942 1.921 -0.6164 -0.4351 1.7917 18448TIP3 OH211917 7.014 9.961 9.690 -0.5443 0.2307 0.0539 18448TIP3 H111918 7.040 10.013 9.766 -0.0224 -0.7708 0.5683 18448TIP3 H211919 6.943 9.905 9.722 0.0259 -0.5658 -0.0571 18449TIP3 OH211920 9.969 11.262 2.224 -0.4427 -0.2052 0.6436 18449TIP3 H111921 9.997 11.332 2.165 -0.7200 -1.1816 -0.6921 18449TIP3 H211922 9.894 11.222 2.179 -1.5919 -0.0710 2.3454 18450TIP3 OH211923 0.937 3.666 4.394 -0.1135 1.1319 -0.3065 18450TIP3 H111924 1.027 3.676 4.426 0.1186 1.9819 -1.1846 18450TIP3 H211925 0.885 3.724 4.449 -0.3523 -0.2974 1.0343 18451TIP3 OH211926 0.398 6.879 1.234 -1.0535 -0.2487 -0.7451 18451TIP3 H111927 0.474 6.905 1.183 -1.8558 1.2445 -1.2661 18451TIP3 H211928 0.413 6.916 1.321 -1.2463 0.1956 -0.8968 18452TIP3 OH211929 10.269 2.556 0.451 -0.1435 -0.8648 0.3952 18452TIP3 H111930 10.274 2.563 0.546 0.7975 1.1158 0.2576 18452TIP3 H211931 10.359 2.572 0.421 -0.7593 0.4615 -0.8742 18453TIP3 OH211932 1.552 1.054 3.383 -0.0408 -0.0217 -0.5446 18453TIP3 H111933 1.581 1.096 3.302 -3.4103 1.5294 -1.1204 18453TIP3 H211934 1.620 1.077 3.447 1.7828 0.2663 -2.4870 18454TIP3 OH211935 3.567 4.124 13.417 -0.6653 0.0887 0.7536 18454TIP3 H111936 3.609 4.210 13.420 0.0145 -0.2539 1.8500 18454TIP3 H211937 3.622 4.069 13.474 -1.1905 -1.0226 0.2160 18455TIP3 OH211938 8.689 7.063 10.663 0.0083 0.5470 0.2514 18455TIP3 H111939 8.696 7.145 10.711 -2.1808 0.3146 1.0925 18455TIP3 H211940 8.608 7.023 10.695 0.1996 -1.2079 -1.2567 18456TIP3 OH211941 5.941 4.197 11.514 0.1579 0.3174 -0.0238 18456TIP3 H111942 5.943 4.189 11.419 -1.4928 1.1009 -0.1591 18456TIP3 H211943 6.020 4.247 11.535 1.3948 -1.2578 -0.7912 18457TIP3 OH211944 2.493 5.668 2.938 -0.4408 0.2611 0.0811 18457TIP3 H111945 2.514 5.640 3.027 0.7477 -0.8727 -0.5128 18457TIP3 H211946 2.574 5.709 2.906 -0.1863 -1.0658 -1.0946 18458TIP3 OH211947 9.582 0.446 3.721 -0.3110 -0.0168 0.1512 18458TIP3 H111948 9.500 0.454 3.770 0.4716 0.0422 1.5254 18458TIP3 H211949 9.580 0.358 3.684 -0.2090 -0.7454 1.7609 18459TIP3 OH211950 9.567 5.704 11.434 0.1862 0.1914 -0.2645 18459TIP3 H111951 9.486 5.656 11.419 -0.1466 0.4441 0.6647 18459TIP3 H211952 9.566 5.774 11.369 -1.2169 1.2673 0.8327 18460TIP3 OH211953 9.619 11.138 9.072 -0.1262 0.3120 -0.3455 18460TIP3 H111954 9.666 11.221 9.064 1.0084 -0.2210 0.6027 18460TIP3 H211955 9.595 11.115 8.982 1.6339 0.4864 -0.8873 18461TIP3 OH211956 9.508 4.168 11.098 -0.9720 0.0333 0.3269 18461TIP3 H111957 9.416 4.179 11.121 -0.4574 -0.1093 2.6862 18461TIP3 H211958 9.521 4.074 11.093 -0.8535 0.0428 0.4485 18462TIP3 OH211959 5.688 10.782 10.801 0.5670 0.2356 -0.0970 18462TIP3 H111960 5.715 10.867 10.834 -1.6628 1.3467 -0.8920 18462TIP3 H211961 5.628 10.748 10.867 0.4512 -0.1069 -0.3704 18463TIP3 OH211962 9.129 11.280 11.584 0.0052 0.2936 0.4472 18463TIP3 H111963 9.119 11.192 11.547 1.3864 0.4510 -0.3626 18463TIP3 H211964 9.205 11.273 11.641 0.4121 1.0879 0.0035 18464TIP3 OH211965 2.456 7.228 12.796 -0.2144 -0.1199 -0.3796 18464TIP3 H111966 2.534 7.183 12.762 -1.4048 -0.2027 -3.2018 18464TIP3 H211967 2.401 7.243 12.720 -2.8471 0.2749 1.4648 18465TIP3 OH211968 3.332 10.610 11.443 -0.5133 0.1254 -0.1581 18465TIP3 H111969 3.407 10.622 11.386 1.3564 -1.2432 1.8709 18465TIP3 H211970 3.281 10.541 11.402 0.8830 -0.9429 -0.1700 18466TIP3 OH211971 2.978 2.174 2.066 0.5832 -0.1678 -0.1562 18466TIP3 H111972 2.987 2.243 2.131 -2.9646 0.0889 0.2725 18466TIP3 H211973 2.931 2.104 2.112 -0.9701 -0.4639 -2.0721 18467TIP3 OH211974 1.463 11.231 4.733 0.0160 0.1383 0.4904 18467TIP3 H111975 1.521 11.163 4.768 0.9966 0.5895 -0.1994 18467TIP3 H211976 1.456 11.295 4.803 1.7365 0.8965 0.0348 18468TIP3 OH211977 11.181 11.164 11.471 -0.6992 0.2481 0.1715 18468TIP3 H111978 11.208 11.083 11.426 -1.2837 1.3707 -2.3701 18468TIP3 H211979 11.085 11.163 11.466 -0.7207 2.4029 -2.6552 18469TIP3 OH211980 4.355 3.186 2.589 -0.3089 -0.4413 -0.0956 18469TIP3 H111981 4.304 3.132 2.528 -0.4224 -0.7570 0.2778 18469TIP3 H211982 4.420 3.126 2.626 0.4340 -0.0102 -0.6720 18470TIP3 OH211983 5.995 5.109 9.335 -0.8809 0.0891 0.6013 18470TIP3 H111984 6.045 5.104 9.253 1.7382 -1.2334 2.1465 18470TIP3 H211985 6.014 5.197 9.368 -1.7750 0.5498 -0.0623 18471TIP3 OH211986 4.078 9.168 10.684 0.1238 0.2345 -0.3136 18471TIP3 H111987 4.119 9.090 10.647 2.0747 1.0988 -0.0551 18471TIP3 H211988 4.051 9.142 10.772 0.2912 -0.2874 -0.4151 18472TIP3 OH211989 6.711 3.573 12.708 0.1252 0.2485 0.2071 18472TIP3 H111990 6.784 3.632 12.688 -0.8535 1.5236 0.2670 18472TIP3 H211991 6.734 3.491 12.665 2.8887 -0.3122 2.4925 18473TIP3 OH211992 7.714 5.484 9.837 0.4331 0.1126 0.3891 18473TIP3 H111993 7.679 5.570 9.860 0.8448 0.6816 -0.9803 18473TIP3 H211994 7.675 5.424 9.901 -1.6576 0.9660 -0.0038 18474TIP3 OH211995 3.632 0.318 10.365 -0.1330 -0.1354 0.3940 18474TIP3 H111996 3.571 0.289 10.433 0.6371 0.6179 1.4323 18474TIP3 H211997 3.710 0.266 10.379 -0.1394 -0.3164 -0.2292 18475TIP3 OH211998 9.657 5.952 4.250 0.4550 -0.2700 0.2652 18475TIP3 H111999 9.650 5.928 4.158 3.1925 0.3433 -0.1879 18475TIP3 H212000 9.566 5.962 4.280 -0.5156 -1.5825 -2.0292 18476TIP3 OH212001 9.918 1.880 12.830 0.6834 -0.6870 0.2450 18476TIP3 H112002 9.928 1.789 12.804 1.1380 -0.8850 1.1004 18476TIP3 H212003 9.980 1.892 12.902 -0.9648 -0.3274 1.6760 18477TIP3 OH212004 5.901 4.580 1.476 0.2851 0.2430 -0.2161 18477TIP3 H112005 5.811 4.547 1.477 0.5814 -0.8542 -2.7330 18477TIP3 H212006 5.896 4.663 1.429 0.5683 0.3140 -0.1233 18478TIP3 OH212007 8.966 0.655 10.032 0.2272 -0.5986 -0.7308 18478TIP3 H112008 9.040 0.597 10.044 -0.5620 -1.6265 -0.7000 18478TIP3 H212009 8.903 0.604 9.982 0.1368 0.7835 -2.1080 18479TIP3 OH212010 11.401 7.662 10.580 -0.3540 0.5583 0.0853 18479TIP3 H112011 11.478 7.712 10.552 0.0987 0.1644 0.6028 18479TIP3 H212012 11.393 7.681 10.673 -0.5860 0.2035 0.1373 18480TIP3 OH212013 7.885 6.475 2.213 0.4289 -0.2794 0.2140 18480TIP3 H112014 7.942 6.500 2.140 -1.9946 -0.7136 -2.0152 18480TIP3 H212015 7.944 6.460 2.287 3.2332 -1.3235 -2.0493 18481TIP3 OH212016 3.624 11.235 11.795 -0.5506 0.0062 0.1720 18481TIP3 H112017 3.695 11.256 11.734 -0.1925 -0.1729 0.5217 18481TIP3 H212018 3.585 11.155 11.759 -1.1855 0.6201 -0.5361 18482TIP3 OH212019 9.413 5.064 8.939 -0.2638 -0.1434 -0.3434 18482TIP3 H112020 9.508 5.069 8.928 -0.0862 -1.0377 0.5686 18482TIP3 H212021 9.384 5.155 8.943 0.5792 0.1383 -0.4631 18483TIP3 OH212022 3.303 1.115 10.699 0.0846 -0.1504 -0.0944 18483TIP3 H112023 3.258 1.085 10.619 -2.0341 1.0798 0.5506 18483TIP3 H212024 3.364 1.182 10.669 -0.2883 -0.1017 -0.7646 18484TIP3 OH212025 10.057 4.964 4.611 -0.3289 -0.8373 -0.2858 18484TIP3 H112026 10.012 4.888 4.573 -0.3304 -1.0736 0.1823 18484TIP3 H212027 10.052 4.950 4.706 1.4442 -1.2901 -0.2190 18485TIP3 OH212028 1.831 10.808 2.394 0.1836 -0.3794 -0.3529 18485TIP3 H112029 1.786 10.867 2.333 0.5972 -1.5038 -1.7792 18485TIP3 H212030 1.766 10.740 2.413 -0.2709 0.4364 1.2464 18486TIP3 OH212031 9.688 10.394 0.794 -0.3185 -0.4065 0.2168 18486TIP3 H112032 9.695 10.427 0.884 1.2426 -1.9436 0.7152 18486TIP3 H212033 9.756 10.327 0.788 -1.8539 -1.9102 -1.4391 18487TIP3 OH212034 2.403 7.581 4.464 -0.6999 0.1351 0.4073 18487TIP3 H112035 2.349 7.560 4.388 -1.1612 3.5134 -0.3679 18487TIP3 H212036 2.341 7.592 4.536 -0.6363 0.2718 0.4419 18488TIP3 OH212037 0.935 5.438 11.683 -0.0098 -0.1534 0.3982 18488TIP3 H112038 0.940 5.369 11.749 0.0916 -0.8369 -0.3013 18488TIP3 H212039 1.022 5.439 11.643 -0.6303 -1.1316 -1.0605 18489TIP3 OH212040 5.100 1.922 9.290 -0.2995 0.3118 0.0539 18489TIP3 H112041 5.164 1.949 9.225 0.0068 0.7057 0.5076 18489TIP3 H212042 5.133 1.958 9.372 -0.1705 -0.9851 0.5939 18490TIP3 OH212043 8.414 3.801 1.419 -0.1509 0.3855 -0.4213 18490TIP3 H112044 8.416 3.744 1.342 -1.2882 -0.3161 0.0288 18490TIP3 H212045 8.449 3.746 1.490 1.0027 1.0636 -0.4522 18491TIP3 OH212046 9.191 5.653 3.311 -0.0377 0.3138 0.6215 18491TIP3 H112047 9.171 5.676 3.402 -2.2993 1.4134 -0.0736 18491TIP3 H212048 9.254 5.718 3.282 0.2761 0.2865 1.2369 18492TIP3 OH212049 5.578 3.224 12.965 0.9601 0.2101 0.0005 18492TIP3 H112050 5.580 3.293 12.898 2.1791 1.3515 1.1713 18492TIP3 H212051 5.639 3.157 12.932 -1.9512 -1.5932 -2.3256 18493TIP3 OH212052 0.924 2.423 0.441 -0.2680 -0.0068 -0.1733 18493TIP3 H112053 0.910 2.375 0.360 0.6771 -0.3173 -0.1707 18493TIP3 H212054 0.838 2.457 0.465 -0.6688 -0.4458 -0.9675 18494TIP3 OH212055 8.339 2.656 12.022 0.0747 -0.3346 0.7621 18494TIP3 H112056 8.346 2.751 12.022 0.2698 -0.3498 0.7351 18494TIP3 H212057 8.366 2.629 12.110 1.3146 -0.4630 0.3616 18495TIP3 OH212058 0.923 9.649 10.139 -0.0893 -0.9925 0.0084 18495TIP3 H112059 0.958 9.560 10.137 -0.1346 -1.0819 1.5628 18495TIP3 H212060 0.971 9.696 10.071 -0.3172 -2.2861 -1.0673 18496TIP3 OH212061 3.624 4.653 12.456 -0.8521 0.4967 0.0269 18496TIP3 H112062 3.648 4.571 12.501 -0.3262 0.6764 0.0828 18496TIP3 H212063 3.639 4.721 12.521 1.5194 0.9471 -0.8801 18497TIP3 OH212064 0.201 1.081 3.648 -0.1674 0.5036 -0.3860 18497TIP3 H112065 0.258 1.039 3.585 0.4311 0.3199 0.2681 18497TIP3 H212066 0.235 1.170 3.656 -1.3144 1.0961 -1.6240 18498TIP3 OH212067 7.275 9.721 0.631 -0.0318 -0.1971 0.6001 18498TIP3 H112068 7.332 9.741 0.557 -0.4262 0.3745 0.4449 18498TIP3 H212069 7.324 9.748 0.708 -0.2201 0.6178 0.4447 18499TIP3 OH212070 4.092 6.349 9.563 0.3062 -0.3914 0.0658 18499TIP3 H112071 4.158 6.334 9.494 2.5919 0.1016 2.0068 18499TIP3 H212072 4.115 6.286 9.631 -1.3564 -0.2729 0.7716 18500TIP3 OH212073 9.567 5.718 3.796 0.2579 0.6441 0.0773 18500TIP3 H112074 9.511 5.698 3.721 -0.2521 1.4820 0.2217 18500TIP3 H212075 9.591 5.632 3.832 -2.8452 0.2263 1.4197 18501TIP3 OH212076 3.932 0.617 9.668 0.1823 -0.1911 0.6247 18501TIP3 H112077 3.982 0.670 9.731 1.1627 -1.3948 0.8856 18501TIP3 H212078 3.974 0.531 9.670 0.6592 -0.1038 -2.1513 18502TIP3 OH212079 1.239 0.405 10.534 0.1504 0.0404 0.1947 18502TIP3 H112080 1.306 0.411 10.465 -1.3914 -0.0121 -1.3894 18502TIP3 H212081 1.254 0.321 10.575 1.7650 0.5205 0.6641 18503TIP3 OH212082 9.394 2.487 10.644 -0.2478 0.3837 -0.2428 18503TIP3 H112083 9.335 2.527 10.708 -0.3989 1.0323 -0.7695 18503TIP3 H212084 9.424 2.407 10.686 -0.5737 0.6456 0.5175 18504TIP3 OH212085 11.227 9.435 4.307 0.5549 -0.0137 0.0363 18504TIP3 H112086 11.272 9.359 4.344 0.2729 0.6365 1.8220 18504TIP3 H212087 11.171 9.399 4.238 1.3519 -1.2507 0.0208 18505TIP3 OH212088 5.330 2.085 2.663 -0.3748 0.5089 0.1973 18505TIP3 H112089 5.351 2.008 2.714 -1.4682 -0.1194 -0.2616 18505TIP3 H212090 5.413 2.131 2.653 0.2898 -0.5898 0.5031 18506TIP3 OH212091 6.641 11.339 4.942 0.1065 0.2404 -0.7276 18506TIP3 H112092 6.625 11.344 5.036 1.4978 -0.8263 -0.3982 18506TIP3 H212093 6.554 11.343 4.902 -0.7135 -1.6452 0.7293 18507TIP3 OH212094 10.358 4.158 9.554 0.0085 0.6625 -0.0069 18507TIP3 H112095 10.273 4.189 9.521 0.8149 0.6287 -2.2472 18507TIP3 H212096 10.369 4.071 9.516 1.3113 0.8995 -0.2114 18508TIP3 OH212097 9.436 2.090 1.372 -0.4590 0.3489 -0.0827 18508TIP3 H112098 9.468 2.146 1.301 -0.3112 0.4379 0.0553 18508TIP3 H212099 9.449 2.001 1.340 4.0707 0.1371 1.6716 18509TIP3 OH212100 0.495 2.253 9.401 -0.4984 -0.5706 -0.0440 18509TIP3 H112101 0.499 2.170 9.353 -2.5477 -0.7958 0.0706 18509TIP3 H212102 0.485 2.320 9.333 1.1514 -0.3873 -0.1360 18510TIP3 OH212103 8.655 2.361 10.108 0.5225 -0.4696 -0.1562 18510TIP3 H112104 8.577 2.412 10.126 0.6943 -0.3907 0.3679 18510TIP3 H212105 8.676 2.380 10.016 1.6168 1.8214 0.5037 18511TIP3 OH212106 9.912 7.722 10.040 -0.0641 0.6074 0.1759 18511TIP3 H112107 9.954 7.782 10.102 2.6916 0.0710 -1.0175 18511TIP3 H212108 9.925 7.635 10.079 0.1326 0.4189 -0.3096 18512TIP3 OH212109 4.702 0.545 10.104 0.4639 -0.7995 0.5020 18512TIP3 H112110 4.611 0.575 10.099 0.3506 -1.3199 -2.1970 18512TIP3 H212111 4.753 0.615 10.063 0.8927 -1.7627 -0.6586 18513TIP3 OH212112 0.290 4.113 11.098 -0.2800 0.2000 -0.0671 18513TIP3 H112113 0.282 4.207 11.117 -1.2188 0.0149 0.4747 18513TIP3 H212114 0.267 4.106 11.005 0.6195 0.6064 -0.3342 18514TIP3 OH212115 1.053 4.235 10.223 -0.2270 -0.0169 -0.1116 18514TIP3 H112116 1.042 4.140 10.225 2.4193 -0.4089 0.3500 18514TIP3 H212117 1.141 4.249 10.258 -0.4619 2.6061 -0.3775 18515TIP3 OH212118 11.005 10.198 12.151 -0.0937 -0.3311 0.2087 18515TIP3 H112119 11.098 10.223 12.157 -0.2567 1.0584 -1.9899 18515TIP3 H212120 10.985 10.203 12.058 -2.3084 -1.0016 0.5954 18516TIP3 OH212121 5.517 10.708 11.294 0.0144 -0.0189 0.1231 18516TIP3 H112122 5.545 10.799 11.306 -2.4562 1.1881 -2.2047 18516TIP3 H212123 5.459 10.690 11.369 -0.1142 0.6096 0.1764 18517TIP3 OH212124 10.103 1.427 3.029 -0.2174 0.2346 0.3007 18517TIP3 H112125 10.079 1.496 3.090 2.0806 0.9430 0.4907 18517TIP3 H212126 10.194 1.404 3.052 1.1250 1.1539 -3.3417 18518TIP3 OH212127 10.858 11.101 12.104 0.2494 0.5050 0.2499 18518TIP3 H112128 10.880 11.013 12.132 -0.8731 0.2173 0.2836 18518TIP3 H212129 10.885 11.157 12.177 -0.8242 -0.0295 1.0823 18519TIP3 OH212130 5.790 2.705 2.550 0.1455 -0.0948 -0.2103 18519TIP3 H112131 5.778 2.714 2.644 1.2981 1.0916 -0.1498 18519TIP3 H212132 5.869 2.756 2.530 -0.2145 -0.1037 -1.8528 18520TIP3 OH212133 7.220 3.860 0.086 -0.2247 -0.2476 -0.1156 18520TIP3 H112134 7.241 3.782 0.137 1.5750 -0.2444 -0.7952 18520TIP3 H212135 7.239 3.933 0.144 -0.4476 -0.2839 0.0037 18521TIP3 OH212136 4.660 1.956 10.763 -0.5119 -0.3186 -0.1526 18521TIP3 H112137 4.661 2.029 10.825 -1.6683 -0.0433 -0.4208 18521TIP3 H212138 4.683 1.995 10.679 -0.9330 -0.2835 -0.2576 18522TIP3 OH212139 3.794 5.403 11.434 0.4870 -0.1500 -0.3699 18522TIP3 H112140 3.829 5.481 11.391 2.1770 -0.2071 0.7994 18522TIP3 H212141 3.820 5.412 11.526 -1.7972 -0.7161 0.3813 18523TIP3 OH212142 11.072 11.387 10.339 0.0855 -0.3084 0.1903 18523TIP3 H112143 11.133 11.458 10.319 -0.7512 0.5493 0.5815 18523TIP3 H212144 11.103 11.312 10.288 0.5746 0.5438 -0.7774 18524TIP3 OH212145 0.270 2.109 9.510 -0.2153 0.0534 0.2331 18524TIP3 H112146 0.348 2.156 9.479 0.4878 -0.0809 1.7230 18524TIP3 H212147 0.303 2.027 9.544 -1.1520 -0.4665 -0.0764 18525TIP3 OH212148 1.973 3.360 9.603 0.0171 0.3275 -0.1011 18525TIP3 H112149 2.032 3.341 9.677 0.5700 -0.7907 -0.7888 18525TIP3 H212150 2.033 3.381 9.531 -0.3801 -1.2841 -0.9361 18526TIP3 OH212151 9.875 1.261 2.938 -0.2236 -0.1302 -0.2662 18526TIP3 H112152 9.958 1.283 2.980 -0.2824 0.3275 -0.3848 18526TIP3 H212153 9.898 1.195 2.873 -0.2004 -1.2125 0.7974 18527TIP3 OH212154 6.814 0.032 4.078 0.0987 -0.2661 -0.1769 18527TIP3 H112155 6.732 0.077 4.059 0.3105 -0.5935 -2.0014 18527TIP3 H212156 6.823 -0.033 4.009 0.6190 -2.0309 1.4770 18528TIP3 OH212157 2.414 9.129 11.166 -0.4733 0.1228 -0.4136 18528TIP3 H112158 2.374 9.044 11.146 -0.1460 -0.0876 -0.1808 18528TIP3 H212159 2.507 9.115 11.153 -0.3722 0.3169 0.0990 18529TIP3 OH212160 1.420 10.261 11.657 0.0756 -0.1175 -0.1553 18529TIP3 H112161 1.382 10.277 11.743 0.2742 1.0148 -0.2603 18529TIP3 H212162 1.451 10.170 11.661 0.9685 0.2233 1.3115 18530TIP3 OH212163 0.503 5.240 9.087 0.2993 0.1016 0.1056 18530TIP3 H112164 0.572 5.300 9.113 -0.5521 1.3807 -0.4967 18530TIP3 H212165 0.548 5.156 9.073 1.5705 0.6858 0.5688 18531TIP3 OH212166 5.165 0.300 11.393 0.2798 0.7105 -0.2824 18531TIP3 H112167 5.076 0.320 11.421 0.4418 2.9079 -1.0959 18531TIP3 H212168 5.219 0.317 11.470 -0.0453 -1.5375 0.4932 18532TIP3 OH212169 10.344 10.376 2.674 0.4103 -0.1750 -0.4972 18532TIP3 H112170 10.400 10.359 2.599 0.7430 1.0437 -0.5494 18532TIP3 H212171 10.258 10.398 2.637 0.9281 1.8082 -0.6324 18533TIP3 OH212172 8.441 9.665 12.417 0.1685 0.7347 -0.3538 18533TIP3 H112173 8.417 9.666 12.325 -0.4453 0.4842 -0.2040 18533TIP3 H212174 8.535 9.683 12.418 0.0623 1.3714 -0.9873 18534TIP3 OH212175 5.334 3.818 9.606 -0.2104 -0.1268 0.1363 18534TIP3 H112176 5.267 3.769 9.654 -0.2949 -1.0550 -0.8828 18534TIP3 H212177 5.400 3.753 9.584 0.3049 0.4853 -0.1653 18535TIP3 OH212178 0.556 8.800 4.605 -0.1155 -0.3072 -0.6360 18535TIP3 H112179 0.505 8.719 4.607 -0.7472 0.0893 1.1442 18535TIP3 H212180 0.644 8.773 4.581 -0.2415 -1.5709 0.2940 18536TIP3 OH212181 4.029 11.256 13.387 -0.5364 0.4084 -0.5674 18536TIP3 H112182 4.075 11.315 13.327 -1.7959 -0.1033 -2.1084 18536TIP3 H212183 3.947 11.302 13.407 0.5686 1.3920 2.2809 18537TIP3 OH212184 5.217 8.107 9.896 -0.2345 -0.0991 0.1542 18537TIP3 H112185 5.236 8.025 9.943 2.6136 -0.0225 -0.6795 18537TIP3 H212186 5.244 8.176 9.957 2.6177 0.0169 -1.0753 18538TIP3 OH212187 7.660 6.364 -0.006 0.7484 0.1816 -0.3271 18538TIP3 H112188 7.579 6.320 0.021 -0.2980 1.0265 -1.9222 18538TIP3 H212189 7.642 6.457 0.004 1.8204 0.3718 0.0193 18539TIP3 OH212190 4.429 5.607 0.470 0.0567 -0.4029 0.5217 18539TIP3 H112191 4.510 5.632 0.426 0.7448 -2.1940 0.6664 18539TIP3 H212192 4.450 5.611 0.563 -0.9334 1.8964 0.7022 18540TIP3 OH212193 1.776 1.139 3.901 0.4452 -0.0684 -0.9128 18540TIP3 H112194 1.787 1.234 3.909 0.9027 -0.2051 0.3358 18540TIP3 H212195 1.682 1.125 3.907 0.4806 0.1975 0.5265 18541TIP3 OH212196 2.640 1.748 9.681 -0.3249 0.7377 0.1370 18541TIP3 H112197 2.577 1.797 9.628 0.0540 3.1144 1.7697 18541TIP3 H212198 2.718 1.743 9.626 -1.2603 -0.5980 -1.1556 18542TIP3 OH212199 5.681 7.841 1.974 -0.1642 -0.0157 -0.4590 18542TIP3 H112200 5.633 7.882 1.901 0.5342 -0.9518 -1.4870 18542TIP3 H212201 5.767 7.883 1.972 0.0019 -0.3530 -0.4676 18543TIP3 OH212202 6.145 9.219 2.595 0.6708 0.0729 -0.2467 18543TIP3 H112203 6.079 9.279 2.631 1.7760 0.6087 0.9747 18543TIP3 H212204 6.120 9.133 2.628 0.4291 0.2356 0.0013 18544TIP3 OH212205 2.151 5.544 10.899 0.3584 -0.1776 0.6318 18544TIP3 H112206 2.186 5.466 10.942 -1.3686 -0.2772 1.9579 18544TIP3 H212207 2.115 5.597 10.970 -0.8076 0.6094 -0.4893 18545TIP3 OH212208 4.609 1.537 1.715 0.2472 0.3912 0.0725 18545TIP3 H112209 4.534 1.480 1.702 -0.9737 1.5228 1.7907 18545TIP3 H212210 4.597 1.608 1.651 -0.7064 1.0612 0.9562 18546TIP3 OH212211 3.815 2.533 3.238 -0.8910 -0.1090 0.1034 18546TIP3 H112212 3.910 2.545 3.244 -0.9743 0.5035 0.2263 18546TIP3 H212213 3.803 2.438 3.247 -0.3079 -0.1719 0.3050 18547TIP3 OH212214 0.903 11.428 0.940 -0.2551 -0.2174 -0.4540 18547TIP3 H112215 0.860 11.472 1.013 -0.0763 -0.5437 -0.1455 18547TIP3 H212216 0.922 11.498 0.877 -1.8383 -0.1696 -0.9084 18548TIP3 OH212217 5.774 2.152 11.572 0.3764 0.5607 0.5002 18548TIP3 H112218 5.693 2.183 11.614 0.8661 1.9795 0.4473 18548TIP3 H212219 5.821 2.107 11.642 -0.3920 -0.1663 0.5656 18549TIP3 OH212220 4.886 1.842 11.895 0.1481 0.7049 -0.3735 18549TIP3 H112221 4.967 1.876 11.856 0.6623 -1.2289 -1.1246 18549TIP3 H212222 4.891 1.747 11.881 -1.3772 0.3340 1.2534 18550TIP3 OH212223 3.917 9.721 13.160 0.1532 -0.2642 0.2846 18550TIP3 H112224 4.010 9.703 13.154 0.0562 -0.3585 -1.4083 18550TIP3 H212225 3.882 9.650 13.215 0.7778 -1.4291 -0.7807 18551TIP3 OH212226 6.139 8.607 10.721 -0.1551 0.3218 -0.1643 18551TIP3 H112227 6.196 8.590 10.646 -0.9491 -0.3973 -0.6307 18551TIP3 H212228 6.051 8.610 10.683 -0.6908 -1.1821 0.8721 18552TIP3 OH212229 0.337 5.242 3.107 0.0344 0.3415 0.1140 18552TIP3 H112230 0.329 5.254 3.012 0.0895 1.6363 0.2596 18552TIP3 H212231 0.325 5.148 3.120 0.1039 0.1320 -1.1849 18553TIP3 OH212232 2.199 5.772 4.099 -0.4747 -0.3663 0.3200 18553TIP3 H112233 2.237 5.777 4.187 -0.3197 1.6447 0.1785 18553TIP3 H212234 2.241 5.695 4.060 1.5495 0.2769 1.0581 18554TIP3 OH212235 9.541 9.866 1.921 -0.6371 0.1738 -0.3623 18554TIP3 H112236 9.605 9.827 1.862 -0.9523 -1.9211 0.5838 18554TIP3 H212237 9.457 9.853 1.877 -0.8762 -1.4199 0.4845 18555TIP3 OH212238 1.088 5.992 3.896 0.1755 0.1520 -0.2210 18555TIP3 H112239 1.113 5.973 3.805 0.0115 0.9033 -0.4299 18555TIP3 H212240 1.170 5.986 3.945 0.0452 -1.6869 -0.1521 18556TIP3 OH212241 6.251 3.986 1.961 -0.4413 -0.1219 0.2656 18556TIP3 H112242 6.305 4.030 2.026 -2.6648 0.8173 1.6053 18556TIP3 H212243 6.282 3.895 1.960 2.1338 0.6995 -0.2192 18557TIP3 OH212244 4.911 2.291 11.862 0.0373 -0.4006 -0.3864 18557TIP3 H112245 4.999 2.289 11.900 0.2879 1.0198 -0.7921 18557TIP3 H212246 4.910 2.373 11.811 -1.4210 -0.5449 -0.6232 18558TIP3 OH212247 3.396 1.065 11.196 0.2335 -0.7564 -0.3600 18558TIP3 H112248 3.311 1.058 11.238 -1.0126 3.1479 -1.7465 18558TIP3 H212249 3.377 1.062 11.102 1.6546 -0.2659 -0.6963 18559TIP3 OH212250 8.393 3.845 3.489 -0.5633 -0.3595 -0.6977 18559TIP3 H112251 8.311 3.895 3.494 -0.3398 -0.0044 -0.6082 18559TIP3 H212252 8.367 3.756 3.510 -0.7837 -0.0917 0.1821 18560TIP3 OH212253 6.107 10.824 1.203 -0.2906 -0.5371 0.9891 18560TIP3 H112254 6.069 10.899 1.157 0.4253 -0.0070 1.2417 18560TIP3 H212255 6.200 10.843 1.208 0.8196 -3.6218 -3.0720 18561TIP3 OH212256 10.745 7.629 4.216 0.1303 -0.2342 0.0932 18561TIP3 H112257 10.802 7.624 4.292 -0.0605 -0.3209 0.2308 18561TIP3 H212258 10.662 7.662 4.250 0.5972 1.4887 -0.3799 18562TIP3 OH212259 8.375 2.187 12.639 -0.0326 0.0942 -0.3644 18562TIP3 H112260 8.290 2.148 12.659 1.1895 -2.9187 -0.5113 18562TIP3 H212261 8.413 2.207 12.725 -0.4457 0.4464 -0.2604 18563TIP3 OH212262 8.874 4.349 0.446 0.1944 0.3687 0.0993 18563TIP3 H112263 8.890 4.361 0.539 -0.5683 -0.2249 0.3123 18563TIP3 H212264 8.962 4.344 0.407 0.5415 1.9559 0.5854 18564TIP3 OH212265 7.012 4.038 12.188 0.3118 -0.3591 0.4514 18564TIP3 H112266 6.999 3.958 12.137 0.2756 -0.6785 0.9540 18564TIP3 H212267 7.016 4.008 12.279 0.8755 0.1456 0.6007 18565TIP3 OH212268 10.354 0.315 2.209 -0.7894 0.1207 0.2919 18565TIP3 H112269 10.307 0.393 2.239 -1.2639 -0.6854 1.7463 18565TIP3 H212270 10.441 0.323 2.248 -0.6816 0.1649 0.0411 18566TIP3 OH212271 8.653 10.805 1.014 -0.1842 -0.7793 0.0731 18566TIP3 H112272 8.668 10.770 0.926 2.3294 0.3197 -0.0371 18566TIP3 H212273 8.609 10.889 0.999 -0.9918 -1.2109 -0.0241 18567TIP3 OH212274 11.306 4.206 11.150 0.1268 0.1547 0.6574 18567TIP3 H112275 11.270 4.291 11.127 0.2987 0.6253 2.0392 18567TIP3 H212276 11.229 4.149 11.159 -0.2652 0.9237 2.6761 18568TIP3 OH212277 10.099 10.893 13.067 0.4922 0.6316 -0.2002 18568TIP3 H112278 10.027 10.883 13.006 0.8673 -2.4548 -0.3017 18568TIP3 H212279 10.057 10.909 13.152 -0.2806 -0.1611 -0.4230 18569TIP3 OH212280 9.279 3.852 2.746 0.2706 -0.1994 -0.2707 18569TIP3 H112281 9.309 3.790 2.812 -0.9442 -1.1055 -0.5265 18569TIP3 H212282 9.331 3.930 2.761 -0.4089 -0.1340 2.1993 18570TIP3 OH212283 3.942 6.114 11.225 0.2167 -0.3331 -0.4664 18570TIP3 H112284 3.974 6.199 11.194 1.3647 -0.6659 -0.2390 18570TIP3 H212285 3.850 6.129 11.246 0.2518 0.7022 -0.9947 18571TIP3 OH212286 7.263 0.995 12.430 -0.4952 0.1280 -0.2704 18571TIP3 H112287 7.245 1.041 12.348 0.3125 1.5096 0.2971 18571TIP3 H212288 7.264 0.902 12.405 -0.7134 0.4870 -1.7310 18572TIP3 OH212289 0.761 3.443 0.186 0.0867 0.0946 0.2701 18572TIP3 H112290 0.793 3.514 0.242 1.5637 0.7942 -1.3691 18572TIP3 H212291 0.792 3.466 0.098 -1.5019 -1.3509 -0.7231 18573TIP3 OH212292 2.616 11.375 1.657 0.6518 -0.0364 -0.5475 18573TIP3 H112293 2.645 11.321 1.731 -1.4311 -1.9038 -0.9652 18573TIP3 H212294 2.562 11.315 1.605 -1.5940 2.3937 -1.1924 18574TIP3 OH212295 11.294 0.413 10.758 0.4586 -0.2065 -0.1464 18574TIP3 H112296 11.322 0.358 10.832 1.7421 -1.2180 -1.3288 18574TIP3 H212297 11.202 0.391 10.746 0.0333 0.4857 1.5578 18575TIP3 OH212298 7.883 3.434 3.110 0.4343 -0.0533 0.6342 18575TIP3 H112299 7.919 3.523 3.107 0.6640 -0.0981 1.6650 18575TIP3 H212300 7.798 3.441 3.066 1.4809 0.1393 -1.5005 18576TIP3 OH212301 0.304 8.544 12.125 0.2640 0.2811 -0.0115 18576TIP3 H112302 0.259 8.461 12.143 -1.4188 1.2463 0.4269 18576TIP3 H212303 0.312 8.586 12.210 0.1938 1.0054 -0.3508 18577TIP3 OH212304 5.130 0.952 1.603 0.0626 0.0836 0.2570 18577TIP3 H112305 5.098 0.963 1.513 0.5623 1.6184 0.2315 18577TIP3 H212306 5.225 0.960 1.596 0.1809 -0.6933 0.8182 18578TIP3 OH212307 1.207 10.408 1.125 0.1946 -0.0741 -0.0680 18578TIP3 H112308 1.229 10.361 1.205 -0.5398 -0.4982 -0.1075 18578TIP3 H212309 1.144 10.352 1.080 1.2012 -0.2361 -1.3525 18579TIP3 OH212310 5.432 9.085 0.834 0.2796 -0.2262 0.2160 18579TIP3 H112311 5.493 9.074 0.907 1.2830 0.5532 -0.4781 18579TIP3 H212312 5.433 9.000 0.790 -0.2567 -0.6733 1.0324 18580TIP3 OH212313 10.411 4.918 1.568 0.1394 -0.0020 0.2035 18580TIP3 H112314 10.464 4.991 1.537 1.0866 -0.6628 0.2169 18580TIP3 H212315 10.469 4.868 1.626 -1.1474 0.4240 1.9554 18581TIP3 OH212316 7.669 3.101 3.312 -0.4768 -0.3425 -0.4211 18581TIP3 H112317 7.656 3.074 3.402 -2.3239 -0.2805 -0.6206 18581TIP3 H212318 7.648 3.195 3.313 -0.6804 -0.3792 -0.9213 18582TIP3 OH212319 4.315 10.751 1.751 0.4164 -0.4851 -0.6341 18582TIP3 H112320 4.379 10.681 1.765 1.0319 0.3857 1.1588 18582TIP3 H212321 4.241 10.708 1.709 0.7845 -2.2256 0.4115 18583TIP3 OH212322 2.823 9.446 2.724 0.4592 0.4494 0.6756 18583TIP3 H112323 2.790 9.371 2.674 -3.5367 0.9202 2.2562 18583TIP3 H212324 2.795 9.522 2.672 2.0119 0.9074 0.4798 18584TIP3 OH212325 1.374 2.329 11.230 -0.4303 -0.0602 -0.6022 18584TIP3 H112326 1.413 2.407 11.192 0.4162 0.3007 0.9146 18584TIP3 H212327 1.282 2.352 11.244 0.1882 1.4485 1.6000 18585TIP3 OH212328 4.861 10.030 11.795 -0.3291 0.6006 0.5971 18585TIP3 H112329 4.861 9.997 11.705 -2.6931 0.8943 0.4323 18585TIP3 H212330 4.811 9.964 11.844 -0.0704 1.0355 1.4631 18586TIP3 OH212331 2.756 4.051 2.837 0.3755 0.0083 -0.6897 18586TIP3 H112332 2.699 4.005 2.776 -2.6732 1.0923 1.1003 18586TIP3 H212333 2.724 4.141 2.837 0.0932 0.0226 2.5482 18587TIP3 OH212334 10.900 9.498 1.596 0.0420 -0.5823 -0.4853 18587TIP3 H112335 10.886 9.522 1.688 -0.3158 -1.0616 -0.4096 18587TIP3 H212336 10.887 9.403 1.594 -0.5949 -0.4923 -1.1447 18588TIP3 OH212337 2.005 11.598 0.538 0.0467 0.2939 0.2125 18588TIP3 H112338 1.953 11.560 0.610 -0.0361 -1.5761 -0.7611 18588TIP3 H212339 1.949 11.668 0.503 -1.1057 -0.5575 0.2698 18589TIP3 OH212340 9.299 5.624 9.322 0.2726 -0.2905 0.4582 18589TIP3 H112341 9.323 5.700 9.269 2.4268 -0.6374 0.8530 18589TIP3 H212342 9.243 5.572 9.265 -2.9984 2.4513 0.8301 18590TIP3 OH212343 6.028 0.600 0.280 -0.1251 0.3084 -0.1896 18590TIP3 H112344 6.118 0.630 0.265 -1.2571 2.5712 -3.7589 18590TIP3 H212345 6.013 0.534 0.212 -1.0422 -0.4278 0.6916 18591TIP3 OH212346 6.015 1.490 10.540 -0.1358 0.5216 -0.4241 18591TIP3 H112347 6.025 1.568 10.596 1.6440 -0.2505 0.4121 18591TIP3 H212348 6.099 1.482 10.496 -0.6048 -0.4413 -1.1614 18592TIP3 OH212349 9.884 10.248 1.873 0.3020 -0.4671 -0.7636 18592TIP3 H112350 9.876 10.164 1.917 3.2295 -0.9974 -1.0520 18592TIP3 H212351 9.844 10.234 1.787 0.7160 -1.5455 -0.7920 18593TIP3 OH212352 2.872 10.666 3.071 0.3701 0.0776 -0.5915 18593TIP3 H112353 2.790 10.691 3.029 -1.1697 -0.4046 1.9293 18593TIP3 H212354 2.940 10.704 3.016 -1.5358 0.9555 -2.4755 18594TIP3 OH212355 11.388 2.937 9.184 -0.5946 0.1885 -0.3624 18594TIP3 H112356 11.390 2.996 9.109 0.1022 0.6750 0.0295 18594TIP3 H212357 11.437 2.983 9.252 -4.0583 1.3592 1.5997 18595TIP3 OH212358 0.272 1.594 12.517 -1.1218 -0.1373 -0.2617 18595TIP3 H112359 0.325 1.515 12.524 1.3585 1.4959 0.5362 18595TIP3 H212360 0.191 1.573 12.564 -1.4568 -2.8398 -1.8623 18596TIP3 OH212361 3.366 4.027 2.321 0.3570 0.0753 -0.1096 18596TIP3 H112362 3.455 4.044 2.290 0.2280 0.3982 -0.2981 18596TIP3 H212363 3.377 4.009 2.415 0.7834 -1.2082 -0.3762 18597TIP3 OH212364 11.066 10.392 10.130 0.2154 -0.3281 0.5094 18597TIP3 H112365 11.052 10.483 10.156 -0.7639 -0.6188 1.0323 18597TIP3 H212366 11.161 10.381 10.133 0.3105 0.5240 0.9450 18598TIP3 OH212367 11.100 11.173 3.942 -0.2733 0.8293 -0.0124 18598TIP3 H112368 11.161 11.113 3.897 -0.7136 2.3352 -2.8345 18598TIP3 H212369 11.152 11.211 4.013 1.0204 -0.3933 -0.2578 18599TIP3 OH212370 3.200 0.040 11.752 0.4333 0.2829 0.1240 18599TIP3 H112371 3.138 0.082 11.692 0.9864 -1.4333 -1.7535 18599TIP3 H212372 3.279 0.026 11.700 1.1985 -0.6299 1.4614 18600TIP3 OH212373 2.208 3.136 11.246 -0.0098 0.3873 -0.0470 18600TIP3 H112374 2.234 3.044 11.254 -1.1617 0.0876 0.6044 18600TIP3 H212375 2.195 3.165 11.337 3.3066 2.1537 -0.0053 18601TIP3 OH212376 8.252 0.559 0.722 -0.0821 -0.0241 -0.2223 18601TIP3 H112377 8.173 0.564 0.669 0.0594 1.5282 -0.3416 18601TIP3 H212378 8.321 0.595 0.666 0.4074 0.0508 0.4122 18602TIP3 OH212379 8.553 0.509 3.556 0.1345 -0.0053 0.5121 18602TIP3 H112380 8.601 0.592 3.549 -0.3445 0.4108 1.8321 18602TIP3 H212381 8.537 0.483 3.465 1.1684 0.8286 0.0683 18603TIP3 OH212382 4.820 4.487 11.307 -0.6346 -0.0766 0.5528 18603TIP3 H112383 4.909 4.470 11.339 -0.5627 -0.8603 -0.0534 18603TIP3 H212384 4.800 4.576 11.339 0.6653 0.4353 0.0000 18604TIP3 OH212385 11.586 11.050 3.977 -0.0812 0.8020 0.2590 18604TIP3 H112386 11.639 11.014 4.049 -0.7757 -0.2176 0.2792 18604TIP3 H212387 11.509 11.086 4.020 -0.0404 1.0727 0.1075 18605TIP3 OH212388 8.430 2.148 11.823 0.4310 -0.1234 0.4201 18605TIP3 H112389 8.384 2.158 11.907 0.7933 -0.0705 0.6131 18605TIP3 H212390 8.463 2.059 11.824 0.1741 -0.2229 0.1990 18606TIP3 OH212391 1.239 11.202 12.065 -0.1601 -0.2684 0.2216 18606TIP3 H112392 1.156 11.246 12.047 -0.0314 0.4829 1.2938 18606TIP3 H212393 1.222 11.149 12.143 0.0289 -1.1369 -0.3188 18607TIP3 OH212394 8.850 0.642 0.526 0.4404 0.3328 0.2895 18607TIP3 H112395 8.810 0.687 0.452 1.9231 1.0842 -0.0887 18607TIP3 H212396 8.797 0.563 0.537 -1.0036 1.1789 -0.2900 18608TIP3 OH212397 0.426 7.328 10.905 0.0219 0.0989 0.1422 18608TIP3 H112398 0.505 7.362 10.863 0.0961 0.4446 0.5622 18608TIP3 H212399 0.458 7.256 10.959 0.1726 0.7618 0.9549 18609TIP3 OH212400 6.683 6.663 3.844 -0.3514 0.6862 -0.2457 18609TIP3 H112401 6.596 6.685 3.812 -0.1784 -0.0379 -1.2316 18609TIP3 H212402 6.733 6.744 3.834 -0.9833 1.2202 0.6815 18610TIP3 OH212403 9.635 2.112 2.095 0.0243 0.5988 0.2277 18610TIP3 H112404 9.690 2.100 2.172 -0.4161 2.0436 0.8158 18610TIP3 H212405 9.561 2.052 2.108 0.8498 -0.4906 0.0084 18611TIP3 OH212406 3.178 10.402 0.017 -0.3112 0.3756 0.1733 18611TIP3 H112407 3.193 10.442 -0.068 0.9522 -0.4858 -0.0334 18611TIP3 H212408 3.103 10.449 0.053 -0.8229 0.7924 -1.3818 18612TIP3 OH212409 1.207 5.625 12.398 -0.3804 -0.0213 0.1066 18612TIP3 H112410 1.174 5.704 12.355 2.1229 0.8003 -0.4966 18612TIP3 H212411 1.175 5.632 12.488 -1.0960 1.1310 -0.2105 18613TIP3 OH212412 2.726 2.145 3.526 0.3867 -0.0442 -0.3791 18613TIP3 H112413 2.632 2.164 3.525 0.1918 -0.7348 1.1825 18613TIP3 H212414 2.767 2.226 3.554 0.2580 0.2219 -0.9422 18614TIP3 OH212415 0.224 10.046 13.598 0.1763 0.0990 -0.1273 18614TIP3 H112416 0.187 10.066 13.512 0.2171 0.3355 -0.0882 18614TIP3 H212417 0.170 9.974 13.631 0.8889 -0.7914 -0.8539 18615TIP3 OH212418 1.783 3.237 10.285 0.0263 0.1845 -0.3744 18615TIP3 H112419 1.698 3.239 10.242 -0.7170 1.1734 1.0770 18615TIP3 H212420 1.784 3.314 10.342 1.4690 -0.3802 0.4279 18616TIP3 OH212421 4.957 3.334 10.627 -0.2377 0.0611 0.3508 18616TIP3 H112422 4.980 3.399 10.693 -0.4391 -1.5925 2.1657 18616TIP3 H212423 4.866 3.312 10.646 0.1959 -1.6559 0.6715 18617TIP3 OH212424 8.472 3.078 9.398 -0.0952 0.2139 -0.0222 18617TIP3 H112425 8.463 3.025 9.477 -1.3168 -0.6262 -0.6870 18617TIP3 H212426 8.559 3.116 9.404 -0.7462 1.5079 2.5490 18618TIP3 OH212427 2.051 9.894 1.373 0.0438 0.1372 -0.0733 18618TIP3 H112428 2.136 9.864 1.340 0.4151 0.1405 0.8397 18618TIP3 H212429 2.029 9.831 1.442 -1.1412 -0.3916 -0.9037 18619TIP3 OH212430 3.289 10.497 1.412 -0.0906 -0.2195 0.5745 18619TIP3 H112431 3.337 10.492 1.330 0.4453 -0.2797 0.8850 18619TIP3 H212432 3.324 10.425 1.465 -0.7346 -0.4512 0.6992 18620TIP3 OH212433 9.219 0.117 11.096 0.0656 -0.1875 -0.0578 18620TIP3 H112434 9.227 0.096 11.003 0.3490 -0.3039 -0.0107 18620TIP3 H212435 9.288 0.182 11.112 -0.1149 -0.0169 0.0262 18621TIP3 OH212436 11.306 5.336 0.054 0.0014 -0.5537 -0.3191 18621TIP3 H112437 11.370 5.318 -0.014 1.2807 -0.2532 0.7656 18621TIP3 H212438 11.224 5.351 0.007 0.9341 0.0319 -1.8088 18622TIP3 OH212439 6.199 2.603 13.236 0.9116 -0.1175 -0.1701 18622TIP3 H112440 6.120 2.651 13.258 0.0943 -1.0911 -0.8769 18622TIP3 H212441 6.249 2.662 13.180 1.7367 1.3340 1.9823 18623TIP3 OH212442 10.927 1.412 11.324 0.6400 0.1534 -0.0920 18623TIP3 H112443 10.921 1.318 11.342 2.0045 -0.0570 -0.6566 18623TIP3 H212444 11.019 1.427 11.305 0.1005 1.1917 -2.1712 18624TIP3 OH212445 8.437 5.430 10.686 -0.1810 0.2074 -0.6686 18624TIP3 H112446 8.466 5.487 10.758 -0.5944 0.9525 -1.0766 18624TIP3 H212447 8.474 5.471 10.608 0.2530 -0.5907 -0.8970 18625TIP3 OH212448 7.732 4.186 11.067 0.1034 0.2918 0.1712 18625TIP3 H112449 7.647 4.229 11.073 -0.5471 -1.0813 1.4397 18625TIP3 H212450 7.777 4.211 11.148 0.1083 -0.5650 0.4475 18626TIP3 OH212451 2.661 10.041 10.221 0.1259 0.3161 -0.0577 18626TIP3 H112452 2.650 9.954 10.259 1.1240 -0.3484 -1.2025 18626TIP3 H212453 2.755 10.048 10.205 0.0900 1.7235 0.2693 18627TIP3 OH212454 11.604 7.868 10.538 0.5174 -0.3705 -0.2826 18627TIP3 H112455 11.671 7.902 10.598 -0.5305 -0.8478 1.2146 18627TIP3 H212456 11.577 7.944 10.487 -1.8287 1.3024 3.0117 18628TIP3 OH212457 8.955 4.495 11.878 0.2927 -0.1613 -0.2265 18628TIP3 H112458 9.045 4.510 11.906 0.1653 -0.7884 0.5469 18628TIP3 H212459 8.921 4.429 11.938 -0.7206 0.1408 -0.4366 18629TIP3 OH212460 0.809 7.739 13.122 0.0683 -0.1231 0.3118 18629TIP3 H112461 0.778 7.761 13.210 -0.7073 -0.1633 0.0490 18629TIP3 H212462 0.869 7.810 13.099 -1.3230 1.0027 0.0413 18630TIP3 OH212463 9.062 4.754 9.967 -0.1335 -0.1741 0.5499 18630TIP3 H112464 9.137 4.800 10.005 0.5158 -0.6109 -0.1742 18630TIP3 H212465 9.057 4.786 9.877 -0.6960 -0.3026 0.5315 18631TIP3 OH212466 2.595 11.166 0.313 -0.4966 0.3748 -0.1792 18631TIP3 H112467 2.525 11.134 0.256 -1.4017 -1.0602 1.6430 18631TIP3 H212468 2.561 11.249 0.348 -0.5182 0.5667 -0.6436 18632TIP3 OH212469 1.107 1.426 11.311 0.1583 -0.6047 0.8260 18632TIP3 H112470 1.146 1.493 11.255 -1.9984 0.1874 0.1720 18632TIP3 H212471 1.143 1.343 11.279 1.6103 0.0958 0.5835 18633TIP3 OH212472 3.163 1.513 13.340 -0.0434 0.1150 -0.8587 18633TIP3 H112473 3.216 1.576 13.290 -0.9343 2.5971 1.1218 18633TIP3 H212474 3.228 1.454 13.377 0.9990 0.7663 -1.5482 18634TIP3 OH212475 10.727 6.759 9.715 -0.3826 -0.0111 -0.1462 18634TIP3 H112476 10.792 6.829 9.703 1.2296 -0.9151 2.4091 18634TIP3 H212477 10.667 6.769 9.641 0.7865 2.9343 -0.8583 18635TIP3 OH212478 10.204 7.770 9.592 0.2299 0.5656 0.1508 18635TIP3 H112479 10.135 7.835 9.578 0.7257 0.5857 -2.8800 18635TIP3 H212480 10.176 7.694 9.541 0.5829 -0.9740 2.1167 18636TIP3 OH212481 3.930 10.043 13.533 0.0273 -0.4922 -0.0464 18636TIP3 H112482 3.906 10.043 13.440 0.3751 -2.9062 -0.1929 18636TIP3 H212483 3.976 10.125 13.546 0.8173 -0.5323 -2.2485 18637TIP3 OH212484 1.682 10.523 0.220 0.1069 -0.2100 -0.2684 18637TIP3 H112485 1.593 10.489 0.215 -0.2963 0.7866 -0.1645 18637TIP3 H212486 1.736 10.457 0.177 -0.8836 -0.1506 -1.6815 18638TIP3 OH212487 1.113 7.884 11.989 0.8098 -0.1138 0.2587 18638TIP3 H112488 1.204 7.908 12.005 0.8291 0.7615 -0.9882 18638TIP3 H212489 1.073 7.963 11.953 0.0958 -1.0720 -1.1729 18639TIP3 OH212490 0.779 10.407 4.138 -0.5991 0.5316 0.0801 18639TIP3 H112491 0.779 10.321 4.096 -3.1737 -0.9387 2.7308 18639TIP3 H212492 0.870 10.421 4.164 0.0312 -0.9600 -1.1788 18640TIP3 OH212493 7.175 9.366 12.999 -0.1249 -0.5805 0.0377 18640TIP3 H112494 7.151 9.372 12.907 -0.0140 0.4433 0.0623 18640TIP3 H212495 7.095 9.338 13.043 -0.8783 1.2263 -0.0886 18641TIP3 OH212496 1.012 1.650 0.041 0.1508 -0.7353 0.2856 18641TIP3 H112497 1.036 1.597 -0.035 0.3234 0.0416 -0.2111 18641TIP3 H212498 1.066 1.615 0.112 0.6846 -0.8558 -0.1690 18642TIP3 OH212499 10.701 11.605 9.067 -0.0643 -0.1782 -0.3763 18642TIP3 H112500 10.751 11.670 9.018 1.4661 -0.2584 0.9570 18642TIP3 H212501 10.757 11.586 9.143 -2.2820 -0.0604 1.3791 18643TIP3 OH212502 3.011 4.041 11.076 -0.0387 0.1128 0.1918 18643TIP3 H112503 3.095 4.075 11.107 -0.2007 -0.1035 0.8700 18643TIP3 H212504 2.989 3.971 11.137 -1.0454 0.6218 0.4427 18644TIP3 OH212505 9.890 2.772 2.187 -0.1696 -0.3660 -0.2533 18644TIP3 H112506 9.954 2.748 2.254 -0.3278 -0.7770 -0.2422 18644TIP3 H212507 9.937 2.762 2.104 0.2422 0.8345 -0.1788 18645TIP3 OH212508 5.259 2.608 11.235 -0.0557 0.5005 -0.0830 18645TIP3 H112509 5.263 2.605 11.331 0.8393 -1.2109 -0.1436 18645TIP3 H212510 5.167 2.626 11.215 -0.9816 -2.4390 1.0949 18646TIP3 OH212511 0.449 1.427 1.346 0.1949 -0.4282 0.4183 18646TIP3 H112512 0.498 1.397 1.270 -1.9787 -1.1426 -0.7839 18646TIP3 H212513 0.443 1.521 1.334 0.5021 -0.4406 0.1212 18647TIP3 OH212514 8.290 11.080 9.729 -0.1450 0.3291 -0.1694 18647TIP3 H112515 8.321 11.014 9.792 0.5963 2.0838 1.3925 18647TIP3 H212516 8.220 11.125 9.775 -0.9477 0.3572 -1.3934 18648TIP3 OH212517 6.032 0.151 13.314 0.0940 0.4239 -0.2699 18648TIP3 H112518 5.957 0.129 13.260 0.8031 0.9300 -1.5098 18648TIP3 H212519 6.087 0.072 13.312 -0.3035 0.1267 0.4643 18649TIP3 OH212520 10.028 3.659 12.572 0.2077 0.4221 0.3315 18649TIP3 H112521 10.051 3.693 12.658 0.7992 0.5719 0.1192 18649TIP3 H212522 10.043 3.732 12.512 0.6343 0.0629 -0.0095 18650TIP3 OH212523 1.697 2.818 4.666 0.0388 -0.3977 -0.5844 18650TIP3 H112524 1.727 2.890 4.612 0.0728 -0.3020 -0.4388 18650TIP3 H212525 1.641 2.859 4.732 -0.5715 -0.5959 -0.9668 18651TIP3 OH212526 9.731 7.723 0.522 -0.0861 -0.1314 0.4141 18651TIP3 H112527 9.755 7.631 0.510 0.9917 -0.1553 2.3229 18651TIP3 H212528 9.652 7.734 0.469 -0.6634 -2.3369 0.7141 18652TIP3 OH212529 5.056 3.244 8.063 0.2525 0.4570 -0.0685 18652TIP3 H112530 5.106 3.182 8.010 -0.9797 -0.0886 -0.6497 18652TIP3 H212531 5.004 3.188 8.122 -0.4071 0.9600 -0.1645 18653TIP3 OH212532 2.800 5.957 1.210 -0.5514 0.0897 0.8080 18653TIP3 H112533 2.782 6.044 1.245 -2.0196 1.5124 -2.9794 18653TIP3 H212534 2.737 5.900 1.255 -0.9812 1.3337 1.8640 18654TIP3 OH212535 11.506 0.225 0.620 -0.1495 0.2511 -0.2284 18654TIP3 H112536 11.413 0.244 0.623 0.2243 3.1702 -2.0867 18654TIP3 H212537 11.548 0.311 0.631 2.2269 -0.6687 -1.3097 18655TIP3 OH212538 4.722 8.131 0.471 -0.1848 -0.4286 -0.4539 18655TIP3 H112539 4.790 8.199 0.478 1.3978 -2.0579 1.1221 18655TIP3 H212540 4.706 8.123 0.377 0.6673 1.1001 -0.7690 18656TIP3 OH212541 1.459 3.326 11.705 0.0122 -0.0712 -0.3604 18656TIP3 H112542 1.469 3.414 11.741 -1.1609 0.1763 -0.5961 18656TIP3 H212543 1.453 3.269 11.781 -0.1046 0.1667 -0.1888 18657TIP3 OH212544 4.176 0.701 12.864 -0.0065 -0.1107 0.0398 18657TIP3 H112545 4.212 0.678 12.779 -1.3590 0.4998 -0.7215 18657TIP3 H212546 4.215 0.786 12.884 3.4621 -1.9169 1.9625 18658TIP3 OH212547 7.420 4.441 11.446 -0.0257 -0.4967 -0.4418 18658TIP3 H112548 7.499 4.482 11.482 -2.4760 1.3757 3.5119 18658TIP3 H212549 7.435 4.347 11.456 0.5931 -0.1489 3.4408 18659TIP3 OH212550 10.246 2.992 0.016 -0.2878 0.4153 0.5004 18659TIP3 H112551 10.194 3.026 -0.057 -1.3650 -0.1669 0.9639 18659TIP3 H212552 10.224 3.048 0.090 0.6717 0.9002 0.4252 18660TIP3 OH212553 6.161 9.831 12.981 0.2536 0.1704 0.2058 18660TIP3 H112554 6.250 9.807 13.007 -0.5773 -2.0224 1.2441 18660TIP3 H212555 6.125 9.751 12.943 -1.6297 0.7148 0.7549 18661TIP3 OH212556 9.149 8.154 1.892 0.4510 0.2422 0.0219 18661TIP3 H112557 9.170 8.093 1.963 -1.4196 -0.1415 0.2954 18661TIP3 H212558 9.060 8.132 1.868 1.4149 -0.5024 -3.3669 18662TIP3 OH212559 4.589 0.026 9.119 -0.7894 -0.1214 0.4132 18662TIP3 H112560 4.584 -0.006 9.209 -0.9164 -1.2167 0.0365 18662TIP3 H212561 4.673 -0.006 9.086 -1.2270 -0.6828 -0.1953 18663TIP3 OH212562 10.497 3.432 11.545 0.0937 -0.7389 0.1991 18663TIP3 H112563 10.588 3.462 11.550 -0.0406 -0.5112 1.8240 18663TIP3 H212564 10.446 3.507 11.574 -0.5330 -1.2193 0.3528 18664TIP3 OH212565 6.744 3.743 0.602 -0.9651 -0.0628 -0.3594 18664TIP3 H112566 6.687 3.816 0.577 -0.2968 0.9552 0.9823 18664TIP3 H212567 6.691 3.692 0.663 -1.6239 -1.0509 -1.6906 18665TIP3 OH212568 0.930 7.034 11.211 0.1476 0.2402 0.6138 18665TIP3 H112569 0.979 6.951 11.207 1.1819 0.8657 -0.2668 18665TIP3 H212570 0.950 7.078 11.129 -3.6367 -0.3739 -0.8413 18666TIP3 OH212571 2.205 9.640 10.616 -0.0581 -0.3524 -0.5277 18666TIP3 H112572 2.186 9.734 10.620 2.0785 0.1297 -0.3412 18666TIP3 H212573 2.282 9.634 10.559 0.2329 -1.9080 -0.0060 18667TIP3 OH212574 6.133 1.817 0.502 -0.0756 0.2050 0.3455 18667TIP3 H112575 6.136 1.906 0.466 0.5835 -0.4352 -1.2567 18667TIP3 H212576 6.220 1.802 0.537 0.2055 -0.2493 -0.5276 18668TIP3 OH212577 2.941 10.620 0.667 -0.1453 0.3110 0.7477 18668TIP3 H112578 3.019 10.640 0.719 -1.6140 0.4137 3.0642 18668TIP3 H212579 2.919 10.529 0.691 -1.0933 0.5008 0.6347 18669TIP3 OH212580 5.087 2.787 2.005 -0.5709 0.0616 -0.1153 18669TIP3 H112581 5.112 2.877 2.026 -0.9106 0.1268 0.0196 18669TIP3 H212582 4.992 2.792 1.989 -0.6062 -0.2873 -0.0226 18670TIP3 OH212583 0.581 0.940 10.730 -0.3568 0.5704 -0.3321 18670TIP3 H112584 0.648 0.917 10.794 -1.1085 0.1138 0.3070 18670TIP3 H212585 0.589 0.873 10.662 -0.2695 0.4281 -0.1834 18671TIP3 OH212586 1.216 0.092 9.097 -0.0998 0.6270 -0.6136 18671TIP3 H112587 1.263 0.072 9.016 -0.9016 -2.7565 -0.4007 18671TIP3 H212588 1.130 0.051 9.086 -0.0920 -0.3064 2.0499 18672TIP3 OH212589 11.373 3.538 8.763 0.5272 -0.2888 0.1506 18672TIP3 H112590 11.366 3.482 8.841 0.7591 -0.0808 0.3236 18672TIP3 H212591 11.283 3.563 8.743 0.5825 0.9439 1.3088 18673TIP3 OH212592 3.255 4.858 2.616 0.3035 -0.5109 -0.3229 18673TIP3 H112593 3.272 4.815 2.532 -1.7115 1.1318 -1.7024 18673TIP3 H212594 3.191 4.802 2.659 -1.7169 0.5669 -1.7611 18674TIP3 OH212595 0.262 1.067 12.985 0.4364 -0.1601 0.1379 18674TIP3 H112596 0.178 1.082 13.028 0.0528 -1.6457 -0.0419 18674TIP3 H212597 0.263 1.128 12.912 -0.9888 -0.8469 -0.5027 18675TIP3 OH212598 9.279 9.588 12.628 0.4394 0.1072 0.6755 18675TIP3 H112599 9.338 9.514 12.616 2.9395 2.0193 0.1536 18675TIP3 H212600 9.315 9.656 12.571 -2.2286 1.4811 0.4794 18676TIP3 OH212601 3.788 6.052 3.758 -0.1669 -0.7017 -0.6345 18676TIP3 H112602 3.856 6.064 3.692 0.1033 0.3091 -0.1871 18676TIP3 H212603 3.719 6.114 3.732 0.8760 1.3705 1.2228 18677TIP3 OH212604 3.384 10.201 5.343 -0.4859 0.2960 -0.4384 18677TIP3 H112605 3.292 10.192 5.369 -0.5331 -0.6703 -0.8834 18677TIP3 H212606 3.382 10.209 5.248 -0.0563 -1.1904 -0.6026 18678TIP3 OH212607 7.681 2.946 12.056 -0.3001 -0.3526 -0.7066 18678TIP3 H112608 7.707 3.034 12.029 -0.7648 0.6684 1.9100 18678TIP3 H212609 7.637 2.910 11.979 0.9165 1.2322 -2.2295 18679TIP3 OH212610 7.534 3.074 12.732 0.1958 0.2100 0.5208 18679TIP3 H112611 7.475 3.000 12.745 -0.4271 0.6719 0.3155 18679TIP3 H212612 7.622 3.035 12.739 -0.0698 -0.0529 3.3684 18680TIP3 OH212613 2.165 0.688 0.398 0.6632 0.2512 0.4157 18680TIP3 H112614 2.260 0.705 0.397 0.7731 -0.3138 0.8508 18680TIP3 H212615 2.125 0.775 0.403 1.1966 0.4309 2.1873 18681TIP3 OH212616 3.617 2.899 13.301 0.6549 -0.6498 0.3859 18681TIP3 H112617 3.606 2.962 13.373 1.2515 0.6206 -0.5830 18681TIP3 H212618 3.711 2.901 13.282 0.8635 -2.6490 1.0059 18682TIP3 OH212619 5.650 10.732 5.210 0.0645 -0.3765 -0.2886 18682TIP3 H112620 5.617 10.650 5.248 1.1210 0.0257 1.6253 18682TIP3 H212621 5.592 10.799 5.246 -0.2244 -0.1853 -1.1052 18683TIP3 OH212622 1.843 10.353 2.301 -0.2385 0.2360 0.0892 18683TIP3 H112623 1.916 10.362 2.239 0.3004 -1.1194 0.4868 18683TIP3 H212624 1.792 10.280 2.266 0.8906 -1.5553 1.9653 18684TIP3 OH212625 3.494 4.754 11.692 -0.2467 0.4067 0.2816 18684TIP3 H112626 3.460 4.839 11.664 1.4232 0.6156 -1.3352 18684TIP3 H212627 3.577 4.775 11.735 0.2738 -0.4053 -0.3021 18685TIP3 OH212628 3.479 2.297 13.287 0.0174 -0.1249 -0.0009 18685TIP3 H112629 3.406 2.241 13.315 0.4478 -0.5012 0.3768 18685TIP3 H212630 3.437 2.378 13.259 -0.4210 0.4435 2.1484 18686TIP3 OH212631 2.126 6.795 4.811 -0.8739 -0.3224 0.2528 18686TIP3 H112632 2.097 6.874 4.857 1.9042 0.7062 0.4318 18686TIP3 H212633 2.149 6.734 4.881 -0.7709 -0.3920 0.1588 18687TIP3 OH212634 3.484 4.993 10.388 0.5645 0.2050 -0.1779 18687TIP3 H112635 3.398 5.019 10.421 0.2805 0.0750 -0.8151 18687TIP3 H212636 3.483 4.897 10.387 0.7975 0.1980 0.0195 18688TIP3 OH212637 5.450 1.779 4.492 1.2008 -0.4552 -0.0878 18688TIP3 H112638 5.393 1.809 4.562 1.0439 -2.2843 0.6049 18688TIP3 H212639 5.474 1.860 4.445 -2.3892 0.3493 -0.8034 18689TIP3 OH212640 2.998 2.911 2.673 -0.1249 -0.1234 -0.1418 18689TIP3 H112641 3.018 2.949 2.587 0.1663 -0.2073 -0.1110 18689TIP3 H212642 2.919 2.958 2.701 0.3544 0.6168 -0.0016 18690TIP3 OH212643 0.625 11.383 10.618 -0.2022 -0.0401 0.0641 18690TIP3 H112644 0.644 11.304 10.567 -0.7719 -1.0604 1.3811 18690TIP3 H212645 0.570 11.436 10.560 1.1349 -0.0354 -1.2814 18691TIP3 OH212646 1.993 1.632 1.585 0.3938 0.3151 -0.6430 18691TIP3 H112647 1.976 1.539 1.601 -1.1476 0.5016 -1.0781 18691TIP3 H212648 1.972 1.674 1.669 -0.3908 0.4277 -0.8854 18692TIP3 OH212649 0.626 4.653 3.080 -0.0692 -0.2982 0.6107 18692TIP3 H112650 0.707 4.690 3.116 0.2716 -0.7240 0.2872 18692TIP3 H212651 0.621 4.689 2.991 0.5521 -1.4383 0.0916 18693TIP3 OH212652 5.808 6.091 3.534 -0.0501 0.2696 0.2586 18693TIP3 H112653 5.888 6.055 3.497 0.7938 0.0225 2.1964 18693TIP3 H212654 5.807 6.182 3.504 0.2392 -0.0885 -0.8713 18694TIP3 OH212655 4.191 9.952 2.178 -0.4477 0.4058 0.4322 18694TIP3 H112656 4.224 9.885 2.239 -1.3316 -0.7921 -0.3543 18694TIP3 H212657 4.096 9.938 2.177 -0.4594 0.4730 -1.1367 18695TIP3 OH212658 6.533 6.960 3.445 0.0370 0.0838 0.2275 18695TIP3 H112659 6.539 6.986 3.353 -0.6066 -1.1247 -0.1771 18695TIP3 H212660 6.592 7.019 3.490 -0.0795 1.0888 -0.8801 18696TIP3 OH212661 4.093 5.380 12.768 0.2449 -0.0733 -0.1309 18696TIP3 H112662 4.104 5.316 12.838 -1.9668 -0.5927 -0.1910 18696TIP3 H212663 4.012 5.426 12.789 -0.0895 0.2685 -1.9595 18697TIP3 OH212664 7.972 1.247 12.977 0.0376 0.1324 0.3945 18697TIP3 H112665 8.002 1.222 12.889 0.3682 -0.4279 0.6635 18697TIP3 H212666 8.036 1.312 13.007 -1.5154 2.3587 -0.8151 18698TIP3 OH212667 1.482 8.834 11.667 -0.0971 -0.0699 0.6066 18698TIP3 H112668 1.457 8.903 11.606 0.4530 -0.1121 0.3209 18698TIP3 H212669 1.473 8.753 11.616 -1.5366 -0.2907 1.1918 18699TIP3 OH212670 2.448 1.649 2.846 0.0635 0.2256 -0.3764 18699TIP3 H112671 2.531 1.606 2.825 -0.1088 -0.1523 -0.2886 18699TIP3 H212672 2.455 1.736 2.806 1.5345 1.1531 1.7136 18700TIP3 OH212673 3.577 11.540 12.301 0.1256 0.1165 -0.4764 18700TIP3 H112674 3.519 11.467 12.322 -1.1256 0.7191 -1.7143 18700TIP3 H212675 3.631 11.551 12.380 -0.5082 -1.3248 0.1912 18701TIP3 OH212676 5.443 8.174 9.140 0.3762 -0.5518 0.5605 18701TIP3 H112677 5.458 8.094 9.090 1.2983 -0.1996 0.2407 18701TIP3 H212678 5.353 8.167 9.172 0.0354 -1.1508 -0.4883 18702TIP3 OH212679 3.023 0.982 11.952 -0.3510 -0.1060 -0.1098 18702TIP3 H112680 3.011 0.900 11.904 0.5442 -0.3048 -0.0158 18702TIP3 H212681 3.010 1.051 11.886 1.0478 -0.3788 -0.7126 18703TIP3 OH212682 3.968 2.742 11.478 -0.1889 -0.1813 0.2261 18703TIP3 H112683 3.905 2.722 11.548 0.0287 0.0758 0.4973 18703TIP3 H212684 3.920 2.800 11.419 0.2785 1.2924 1.2498 18704TIP3 OH212685 3.370 2.874 11.541 0.2092 -0.2893 0.6305 18704TIP3 H112686 3.337 2.807 11.481 -1.0903 -0.7581 1.8287 18704TIP3 H212687 3.314 2.867 11.618 1.1378 1.0490 1.4614 18705TIP3 OH212688 6.772 1.305 13.495 0.4684 -0.5008 -0.2130 18705TIP3 H112689 6.737 1.308 13.584 1.5697 1.5616 0.2131 18705TIP3 H212690 6.762 1.394 13.462 -0.0113 -1.2453 -2.2253 18706TIP3 OH212691 0.401 3.827 4.333 -0.2795 0.1866 0.1364 18706TIP3 H112692 0.344 3.903 4.321 1.6376 1.5511 -0.9882 18706TIP3 H212693 0.403 3.813 4.427 -0.6331 1.6024 0.3767 18707TIP3 OH212694 9.199 2.961 13.146 -0.8437 0.9067 -0.5339 18707TIP3 H112695 9.203 2.905 13.224 0.8011 -0.2460 -1.4120 18707TIP3 H212696 9.286 2.998 13.139 -0.7392 0.3902 -2.2553 18708TIP3 OH212697 3.383 2.800 12.561 0.3414 1.0209 -0.2713 18708TIP3 H112698 3.445 2.773 12.493 1.5029 -0.2256 1.2333 18708TIP3 H212699 3.432 2.794 12.643 -1.8059 -0.2308 1.0142 18709TIP3 OH212700 5.078 4.413 12.065 -0.2934 0.5449 -0.1825 18709TIP3 H112701 5.068 4.459 11.982 -1.6135 -1.4785 -1.2171 18709TIP3 H212702 5.015 4.455 12.123 -1.9113 -0.2197 -1.2849 18710TIP3 OH212703 9.572 9.314 9.154 -0.1261 -0.0739 -0.3595 18710TIP3 H112704 9.574 9.228 9.112 -0.0845 0.2373 -1.0130 18710TIP3 H212705 9.489 9.316 9.202 0.0207 -0.5948 -0.0709 18711TIP3 OH212706 10.159 5.705 13.454 -0.7700 0.4912 -0.2388 18711TIP3 H112707 10.177 5.711 13.548 -0.1847 2.5359 -0.4282 18711TIP3 H212708 10.082 5.649 13.447 -0.0944 -0.7286 1.3406 18712TIP3 OH212709 10.233 5.695 2.409 -0.2316 -0.0628 0.0425 18712TIP3 H112710 10.258 5.650 2.328 -0.8543 -0.2063 -0.0752 18712TIP3 H212711 10.180 5.631 2.457 1.2140 -0.4675 1.1856 18713TIP3 OH212712 5.370 10.972 10.380 -0.0918 0.0177 0.2634 18713TIP3 H112713 5.457 10.933 10.392 0.2577 0.5820 -0.3771 18713TIP3 H212714 5.314 10.898 10.357 0.5339 -0.1439 -0.7887 18714TIP3 OH212715 9.742 4.309 9.920 -0.3516 0.0495 0.1002 18714TIP3 H112716 9.813 4.331 9.860 -0.1220 -1.4816 -0.2224 18714TIP3 H212717 9.779 4.244 9.979 -1.4991 -0.8390 -0.1230 18715TIP3 OH212718 1.277 9.120 11.423 -0.5010 0.5244 0.3820 18715TIP3 H112719 1.244 9.202 11.461 -2.2187 0.3334 -0.5956 18715TIP3 H212720 1.227 9.052 11.468 1.8614 -0.1410 2.1502 18716TIP3 OH212721 2.224 6.349 12.758 0.1205 -0.3231 0.6255 18716TIP3 H112722 2.254 6.299 12.681 -0.9046 1.5300 -1.0610 18716TIP3 H212723 2.301 6.399 12.785 0.3580 -0.6232 0.5204 18717TIP3 OH212724 9.006 4.536 0.930 0.2786 0.5033 0.5191 18717TIP3 H112725 9.021 4.555 0.837 -0.1158 0.3952 0.4324 18717TIP3 H212726 9.071 4.589 0.976 -1.4110 2.8957 0.3679 18718TIP3 OH212727 10.983 7.051 0.571 1.1823 0.0627 0.0561 18718TIP3 H112728 10.993 7.019 0.481 -2.0002 0.7243 -0.6754 18718TIP3 H212729 11.011 7.142 0.567 0.4106 0.2903 -0.4803 18719TIP3 OH212730 4.932 10.525 10.795 -0.2025 0.2155 0.0033 18719TIP3 H112731 4.904 10.451 10.742 -0.2113 -0.0370 0.3597 18719TIP3 H212732 4.938 10.490 10.884 -0.3267 0.6707 0.1929 18720TIP3 OH212733 3.823 8.318 9.544 -0.6853 0.1983 -0.0335 18720TIP3 H112734 3.809 8.247 9.481 0.1490 -2.2752 2.4013 18720TIP3 H212735 3.735 8.342 9.573 -1.0325 0.8919 -1.5231 18721TIP3 OH212736 3.244 4.390 0.554 -0.0355 0.0171 0.1603 18721TIP3 H112737 3.193 4.449 0.498 1.7179 0.6496 -0.8623 18721TIP3 H212738 3.289 4.449 0.615 1.0968 -0.2984 -0.3426 18722TIP3 OH212739 9.377 5.170 12.355 0.6670 0.1648 0.2302 18722TIP3 H112740 9.422 5.191 12.436 1.0307 2.3256 -0.4717 18722TIP3 H212741 9.431 5.208 12.286 1.4848 -3.3660 -1.3087 18723TIP3 OH212742 1.877 2.749 2.074 -0.2808 -0.1042 0.1241 18723TIP3 H112743 1.867 2.691 2.150 1.6527 -0.5540 0.0864 18723TIP3 H212744 1.864 2.692 1.999 1.1160 -0.4346 0.0974 18724TIP3 OH212745 0.995 9.561 0.804 -0.2131 -0.2662 -0.6427 18724TIP3 H112746 1.048 9.503 0.859 1.7370 2.2537 0.3499 18724TIP3 H212747 0.907 9.554 0.840 0.5554 -0.5243 1.3089 18725TIP3 OH212748 1.410 5.668 10.328 -0.2574 0.4152 -0.2238 18725TIP3 H112749 1.335 5.690 10.383 -0.6709 -0.2388 -0.5131 18725TIP3 H212750 1.425 5.575 10.344 -1.8516 -0.4254 -2.8744 18726TIP3 OH212751 1.877 3.832 10.928 0.1917 -0.5055 0.2737 18726TIP3 H112752 1.893 3.926 10.928 -0.5461 -0.3732 -0.1667 18726TIP3 H212753 1.961 3.793 10.955 0.0089 0.3564 2.2508 18727TIP3 OH212754 2.121 10.582 -0.002 -0.0659 -0.6029 0.1585 18727TIP3 H112755 2.154 10.549 0.082 -1.2997 0.4172 1.1064 18727TIP3 H212756 2.088 10.505 -0.047 -0.2036 -1.0618 1.0277 18728TIP3 OH212757 3.123 7.010 11.613 -0.1871 -0.3290 0.1357 18728TIP3 H112758 3.157 6.965 11.690 0.2327 -1.0901 -0.4786 18728TIP3 H212759 3.063 6.947 11.572 -2.3984 0.9528 1.1707 18729TIP3 OH212760 0.310 8.599 4.064 0.0685 0.6166 -0.4480 18729TIP3 H112761 0.263 8.572 3.985 -0.2218 1.5038 -0.5823 18729TIP3 H212762 0.332 8.691 4.049 -0.3838 0.9270 0.6881 18730TIP3 OH212763 8.584 1.840 1.841 -0.5385 -0.6338 -0.0296 18730TIP3 H112764 8.582 1.778 1.913 -0.3072 -2.0591 -1.2124 18730TIP3 H212765 8.664 1.818 1.792 -0.0701 1.0576 -0.0946 18731TIP3 OH212766 1.107 11.124 3.482 0.5811 -0.2227 0.2008 18731TIP3 H112767 1.013 11.115 3.500 0.4399 2.1092 0.9181 18731TIP3 H212768 1.138 11.034 3.471 -1.6139 -1.0804 0.5411 18732TIP3 OH212769 0.323 11.173 9.520 -0.0564 0.0189 0.1525 18732TIP3 H112770 0.412 11.184 9.487 0.4266 -0.6822 1.1704 18732TIP3 H212771 0.271 11.235 9.470 1.2751 1.5794 0.6433 18733TIP3 OH212772 11.346 1.080 13.594 -0.1160 -0.4097 0.0988 18733TIP3 H112773 11.305 1.004 13.635 1.1329 -1.1694 -0.0089 18733TIP3 H212774 11.317 1.076 13.503 -0.4431 -0.4666 0.2024 18734TIP3 OH212775 3.793 3.267 12.738 -0.0973 -0.2287 0.2785 18734TIP3 H112776 3.829 3.183 12.708 2.2858 1.4144 -1.9370 18734TIP3 H212777 3.703 3.268 12.705 -1.1075 -2.8650 2.5777 18735TIP3 OH212778 1.792 8.776 3.437 0.7707 -0.1518 0.0824 18735TIP3 H112779 1.817 8.782 3.529 0.6505 -0.4488 0.1344 18735TIP3 H212780 1.700 8.751 3.438 0.4771 0.8918 -0.1099 18736TIP3 OH212781 0.440 2.434 2.847 -0.2666 -0.0229 0.0024 18736TIP3 H112782 0.391 2.484 2.912 0.0318 0.4921 -0.1634 18736TIP3 H212783 0.515 2.490 2.825 0.5821 -0.9344 0.4996 18737TIP3 OH212784 4.715 5.370 2.108 0.4151 -0.0907 -0.1758 18737TIP3 H112785 4.659 5.447 2.119 -1.3802 -1.2915 -0.5021 18737TIP3 H212786 4.734 5.367 2.015 1.0045 0.2959 -0.0706 18738TIP3 OH212787 3.735 6.853 12.485 -0.5902 0.3833 0.1660 18738TIP3 H112788 3.692 6.886 12.564 1.4954 0.6539 1.2622 18738TIP3 H212789 3.739 6.929 12.427 -0.5348 0.6723 0.5420 18739TIP3 OH212790 4.085 0.399 9.455 0.3163 -0.1648 0.0429 18739TIP3 H112791 4.108 0.491 9.440 2.4968 -0.6322 0.1194 18739TIP3 H212792 4.058 0.396 9.547 0.9764 0.2834 0.2598 18740TIP3 OH212793 5.364 7.923 3.658 0.0932 0.1647 0.3041 18740TIP3 H112794 5.339 7.831 3.667 0.5344 0.0873 0.7572 18740TIP3 H212795 5.359 7.958 3.747 -0.7299 0.7532 0.0352 18741TIP3 OH212796 11.283 10.718 0.453 -0.0271 -0.8886 0.4053 18741TIP3 H112797 11.246 10.640 0.412 -1.4899 0.5118 -1.1298 18741TIP3 H212798 11.296 10.779 0.380 -1.5831 1.2891 1.8298 18742TIP3 OH212799 5.262 11.593 0.508 0.2413 -0.0244 -0.5386 18742TIP3 H112800 5.337 11.593 0.567 0.2627 -0.5655 -0.5545 18742TIP3 H212801 5.216 11.511 0.527 -0.3772 0.3236 -0.4967 18743TIP3 OH212802 4.377 5.252 11.348 -0.1604 0.3307 0.1409 18743TIP3 H112803 4.454 5.216 11.303 -1.2387 1.3924 -2.7673 18743TIP3 H212804 4.310 5.185 11.337 -0.8072 1.1402 -1.1056 18744TIP3 OH212805 7.081 2.203 0.823 0.0472 0.1747 -0.2400 18744TIP3 H112806 7.117 2.132 0.877 -0.3569 0.1179 -0.0487 18744TIP3 H212807 6.992 2.214 0.853 -0.4835 -0.4520 -1.4719 18745TIP3 OH212808 2.636 4.807 2.405 -0.6868 -0.1967 -0.7491 18745TIP3 H112809 2.671 4.760 2.330 0.7865 1.0488 -0.8960 18745TIP3 H212810 2.634 4.742 2.476 0.3721 -0.7232 -1.1869 18746TIP3 OH212811 2.787 6.709 12.167 -0.4755 0.0893 0.0030 18746TIP3 H112812 2.744 6.721 12.083 -1.6355 0.3318 0.6050 18746TIP3 H212813 2.836 6.789 12.181 -0.2281 0.0211 -0.4686 18747TIP3 OH212814 7.757 2.827 9.575 -0.5805 -0.8578 0.2130 18747TIP3 H112815 7.843 2.785 9.578 -0.4339 -0.6398 -0.6770 18747TIP3 H212816 7.766 2.895 9.509 -1.1794 -0.2266 0.7623 18748TIP3 OH212817 9.040 3.262 11.095 -0.3648 0.3395 -0.1516 18748TIP3 H112818 9.115 3.321 11.094 -0.5991 0.6597 -1.9219 18748TIP3 H212819 9.021 3.245 11.002 -0.3704 -2.4253 0.2663 18749TIP3 OH212820 3.378 3.714 8.823 -0.0245 -0.4085 -0.3478 18749TIP3 H112821 3.445 3.751 8.880 -1.0767 0.0873 0.6107 18749TIP3 H212822 3.410 3.626 8.803 0.2508 -0.7031 1.2588 18750TIP3 OH212823 10.818 4.915 10.794 -0.2243 -0.7356 0.1275 18750TIP3 H112824 10.791 4.949 10.880 0.8457 -1.0513 0.6157 18750TIP3 H212825 10.745 4.860 10.766 -0.2791 -1.2482 1.2026 18751TIP3 OH212826 8.223 5.051 9.900 0.2251 0.0895 0.0968 18751TIP3 H112827 8.295 5.071 9.960 -0.6763 -0.5533 1.4350 18751TIP3 H212828 8.144 5.062 9.952 -0.5989 -0.3973 -1.0068 18752TIP3 OH212829 2.933 10.481 0.130 -0.2482 0.5505 0.2765 18752TIP3 H112830 2.940 10.477 0.225 -2.4112 1.7862 0.5649 18752TIP3 H212831 2.868 10.415 0.107 0.1360 0.3752 -0.3432 18753TIP3 OH212832 1.488 0.907 3.952 0.3144 -0.6471 -0.6230 18753TIP3 H112833 1.509 0.849 3.879 2.6540 0.5580 -1.0173 18753TIP3 H212834 1.492 0.995 3.915 -1.4396 -0.1152 0.3387 18754TIP3 OH212835 10.120 0.796 10.935 0.3036 0.1714 -0.4574 18754TIP3 H112836 10.081 0.792 11.022 -0.4423 -1.9208 -0.8326 18754TIP3 H212837 10.070 0.865 10.890 -2.9689 -2.1746 -0.8068 18755TIP3 OH212838 7.318 9.054 11.472 -0.0202 -0.2387 -0.2704 18755TIP3 H112839 7.361 9.119 11.416 0.1716 1.0722 1.3178 18755TIP3 H212840 7.383 9.035 11.540 -0.0223 -2.2356 -0.7354 18756TIP3 OH212841 1.571 10.660 11.978 -0.3684 0.0284 -0.2665 18756TIP3 H112842 1.510 10.733 11.972 -1.7801 -1.1385 -0.5014 18756TIP3 H212843 1.640 10.692 12.036 -2.1641 0.7343 1.5928 18757TIP3 OH212844 2.912 1.558 12.317 -0.2802 -0.8406 0.4476 18757TIP3 H112845 2.905 1.546 12.223 -1.2123 -2.1063 0.6529 18757TIP3 H212846 3.006 1.557 12.335 0.0941 2.2307 -0.7638 18758TIP3 OH212847 4.708 5.182 0.354 0.0998 0.4567 0.5340 18758TIP3 H112848 4.689 5.101 0.401 0.9769 -0.6781 -0.9768 18758TIP3 H212849 4.803 5.193 0.364 0.4046 -0.1419 -1.4040 18759TIP3 OH212850 1.363 5.285 12.465 0.7933 0.1770 -0.5825 18759TIP3 H112851 1.413 5.302 12.545 0.3515 -1.8971 0.1987 18759TIP3 H212852 1.378 5.362 12.411 -0.2501 2.5045 2.1392 18760TIP3 OH212853 0.417 1.128 3.162 0.9870 -0.4036 -0.3825 18760TIP3 H112854 0.506 1.154 3.138 1.5718 -0.1248 1.8360 18760TIP3 H212855 0.391 1.191 3.230 -0.0350 -1.7837 0.5669 18761TIP3 OH212856 0.575 11.195 9.425 -0.3218 0.5000 0.1503 18761TIP3 H112857 0.665 11.226 9.434 -0.0189 -0.4303 0.4722 18761TIP3 H212858 0.555 11.208 9.332 -0.5590 2.5134 0.4459 18762TIP3 OH212859 6.542 8.086 2.769 0.3367 0.3418 0.5617 18762TIP3 H112860 6.517 7.994 2.758 0.7745 0.3071 -0.2584 18762TIP3 H212861 6.628 8.083 2.810 0.1268 0.3962 1.0028 18763TIP3 OH212862 0.245 9.214 1.159 -0.4233 -0.3266 -0.3902 18763TIP3 H112863 0.227 9.304 1.185 0.4751 -0.2302 -0.0923 18763TIP3 H212864 0.290 9.175 1.235 -1.2528 -1.1771 -0.3117 18764TIP3 OH212865 3.206 2.242 8.720 0.0863 0.2123 -0.0012 18764TIP3 H112866 3.225 2.335 8.737 2.7867 0.1234 -1.9690 18764TIP3 H212867 3.282 2.195 8.754 -0.8386 -1.2152 0.1593 18765TIP3 OH212868 3.440 6.629 2.036 -0.3674 0.4093 -0.0560 18765TIP3 H112869 3.441 6.534 2.050 2.5842 0.4047 0.3295 18765TIP3 H212870 3.348 6.650 2.021 -1.2088 -2.3973 0.5659 18766TIP3 OH212871 9.902 4.504 11.132 -0.2425 -0.3010 0.6233 18766TIP3 H112872 9.845 4.554 11.191 -1.5546 -0.0847 -0.7399 18766TIP3 H212873 9.870 4.527 11.044 1.8202 -0.3784 -0.1969 18767TIP3 OH212874 6.481 4.433 11.147 -0.1584 0.2360 0.9863 18767TIP3 H112875 6.412 4.477 11.099 -1.0825 0.4503 2.4278 18767TIP3 H212876 6.549 4.414 11.082 -0.6459 1.9101 -0.0474 18768TIP3 OH212877 9.823 10.017 13.271 0.1628 -0.1027 0.8018 18768TIP3 H112878 9.781 9.932 13.281 -1.5351 0.6295 0.2409 18768TIP3 H212879 9.842 10.045 13.361 -0.2765 -0.5965 1.0515 18769TIP3 OH212880 2.969 8.895 1.132 0.0379 -0.3642 0.7963 18769TIP3 H112881 2.889 8.948 1.129 1.2837 1.6738 1.7307 18769TIP3 H212882 2.994 8.885 1.040 -1.5034 -1.4462 0.4521 18770TIP3 OH212883 9.219 3.154 4.627 0.0426 -0.5481 0.3070 18770TIP3 H112884 9.271 3.138 4.548 -1.9308 0.1429 -1.2046 18770TIP3 H212885 9.226 3.248 4.642 -1.9963 -0.1350 -0.9065 18771TIP3 OH212886 4.569 1.533 0.025 0.4481 -0.3049 -0.4514 18771TIP3 H112887 4.523 1.461 -0.018 2.4163 -0.3936 -2.6159 18771TIP3 H212888 4.645 1.492 0.065 1.1973 0.4234 -1.0778 18772TIP3 OH212889 3.411 6.816 10.160 0.3380 0.4991 -0.4109 18772TIP3 H112890 3.368 6.901 10.158 -1.0130 -0.1372 0.3702 18772TIP3 H212891 3.453 6.811 10.246 1.1683 0.7239 -0.7962 18773TIP3 OH212892 0.132 5.029 4.062 0.1060 -0.8237 -0.3560 18773TIP3 H112893 0.120 5.124 4.059 -1.3212 -0.9279 1.1019 18773TIP3 H212894 0.118 5.001 3.971 -1.5629 0.1390 -0.4259 18774TIP3 OH212895 3.399 8.580 1.765 -0.0609 -0.3745 -0.0896 18774TIP3 H112896 3.355 8.526 1.831 -0.0933 -1.1770 -0.7533 18774TIP3 H212897 3.351 8.663 1.767 0.1727 -0.2473 1.1539 18775TIP3 OH212898 9.581 5.170 12.864 0.2227 0.7921 0.2053 18775TIP3 H112899 9.554 5.172 12.772 -0.9283 0.1150 0.4974 18775TIP3 H212900 9.501 5.191 12.912 1.2184 2.9632 1.0210 18776TIP3 OH212901 10.489 1.369 11.761 0.2995 0.0629 -0.2667 18776TIP3 H112902 10.467 1.348 11.670 1.1854 -0.3537 -0.3969 18776TIP3 H212903 10.420 1.329 11.812 0.3768 -0.6368 -0.7002 18777TIP3 OH212904 10.101 2.104 8.569 0.1853 0.6393 -1.3144 18777TIP3 H112905 10.058 2.026 8.534 -1.1979 1.5604 -1.7347 18777TIP3 H212906 10.152 2.138 8.495 1.4406 -0.2688 -0.9082 18778TIP3 OH212907 4.246 10.838 5.064 -0.8117 -0.0631 0.4863 18778TIP3 H112908 4.332 10.813 5.030 0.1027 2.5852 0.5626 18778TIP3 H212909 4.194 10.855 4.985 -0.1580 1.5667 0.3683 18779TIP3 OH212910 6.947 11.093 11.070 -0.3648 0.3922 0.3852 18779TIP3 H112911 6.870 11.092 11.126 -1.1846 -0.4781 -0.7142 18779TIP3 H212912 7.021 11.098 11.131 -1.2478 0.1056 1.5117 18780TIP3 OH212913 11.250 0.101 4.416 -0.5253 0.2010 -0.0253 18780TIP3 H112914 11.263 0.193 4.439 0.3545 0.0661 0.0570 18780TIP3 H212915 11.164 0.079 4.451 -0.9551 1.1252 -0.4750 18781TIP3 OH212916 0.393 7.248 13.273 -0.0021 0.0258 -0.1333 18781TIP3 H112917 0.431 7.231 13.359 0.9471 0.4530 -0.4590 18781TIP3 H212918 0.305 7.210 13.278 -0.4580 1.1789 1.4694 18782TIP3 OH212919 1.023 7.573 2.695 0.0255 -0.0231 0.0445 18782TIP3 H112920 1.110 7.540 2.719 -0.6406 -0.8280 1.4748 18782TIP3 H212921 1.034 7.668 2.689 1.0968 -0.1524 -0.2195 18783TIP3 OH212922 9.840 8.869 11.863 -0.3138 0.0754 0.8714 18783TIP3 H112923 9.807 8.930 11.798 -0.0056 0.1438 0.7796 18783TIP3 H212924 9.817 8.783 11.829 -1.6864 0.1580 1.5001 18784TIP3 OH212925 11.519 1.462 11.031 0.3790 -0.7379 -0.4873 18784TIP3 H112926 11.545 1.552 11.050 0.4340 0.7022 -5.9621 18784TIP3 H212927 11.592 1.426 10.980 -1.2071 -2.5440 -1.6134 18785TIP3 OH212928 10.580 10.295 12.909 0.0966 0.8508 -0.1065 18785TIP3 H112929 10.507 10.333 12.861 -0.4037 2.8778 2.0547 18785TIP3 H212930 10.649 10.361 12.904 0.2499 0.8391 1.3721 18786TIP3 OH212931 6.852 9.905 2.104 -0.0925 -0.2834 -0.0284 18786TIP3 H112932 6.788 9.852 2.152 0.0189 -1.3631 -1.0276 18786TIP3 H212933 6.923 9.920 2.167 -1.2485 0.8382 1.0588 18787TIP3 OH212934 7.733 8.089 4.363 0.3057 -0.4531 0.1531 18787TIP3 H112935 7.749 8.151 4.292 -0.0600 0.3602 0.7655 18787TIP3 H212936 7.815 8.088 4.413 -0.4817 1.4683 1.5834 18788TIP3 OH212937 10.987 11.190 9.957 -0.0602 -0.0205 0.1132 18788TIP3 H112938 10.914 11.189 9.895 0.4147 -0.1915 -0.4449 18788TIP3 H212939 10.986 11.279 9.994 -0.2939 0.1046 -0.1925 18789TIP3 OH212940 11.519 5.202 12.431 0.0725 0.1474 -0.1795 18789TIP3 H112941 11.591 5.155 12.389 0.0571 0.4676 -0.5713 18789TIP3 H212942 11.511 5.162 12.518 -0.2319 -0.8702 -0.6642 18790TIP3 OH212943 1.607 7.847 13.355 0.1800 0.0377 0.3318 18790TIP3 H112944 1.655 7.789 13.415 1.0123 1.1296 0.7788 18790TIP3 H212945 1.659 7.846 13.275 2.8197 3.4705 1.7285 18791TIP3 OH212946 10.454 2.339 4.262 0.1984 0.0570 0.4374 18791TIP3 H112947 10.467 2.274 4.331 -0.7684 0.6678 1.2276 18791TIP3 H212948 10.393 2.298 4.201 0.8449 -0.3798 0.0669 18792TIP3 OH212949 2.114 4.724 13.032 -0.0788 -0.1250 -1.0572 18792TIP3 H112950 2.121 4.644 12.979 -0.8728 -0.3349 -0.8625 18792TIP3 H212951 2.167 4.706 13.109 -1.6033 -1.1864 -0.1779 18793TIP3 OH212952 3.736 9.820 12.978 0.3068 -0.4489 0.2133 18793TIP3 H112953 3.777 9.797 13.062 -0.5058 -3.1751 -0.0623 18793TIP3 H212954 3.642 9.815 12.995 0.1225 -0.2304 -0.6793 18794TIP3 OH212955 3.558 4.843 9.276 0.0922 -0.0534 0.3573 18794TIP3 H112956 3.486 4.847 9.212 0.6996 1.6070 -0.2918 18794TIP3 H212957 3.559 4.930 9.315 2.4080 0.3328 -0.4204 18795TIP3 OH212958 1.196 11.568 4.292 0.0752 -0.2442 -0.2861 18795TIP3 H112959 1.102 11.558 4.310 0.1507 -1.6589 -0.5480 18795TIP3 H212960 1.239 11.540 4.372 0.2820 0.6754 -0.0667 18796TIP3 OH212961 8.479 4.249 12.280 -0.4638 0.4728 0.1770 18796TIP3 H112962 8.408 4.188 12.258 -0.7124 0.8761 -0.1574 18796TIP3 H212963 8.444 4.299 12.354 -0.5381 0.6816 0.0025 18797TIP3 OH212964 2.418 1.993 11.807 0.1496 0.6394 -0.0259 18797TIP3 H112965 2.345 2.002 11.867 -1.2914 1.0152 -1.7593 18797TIP3 H212966 2.452 1.905 11.824 -2.0976 -0.4197 -0.6478 18798TIP3 OH212967 7.122 0.842 3.843 0.3363 0.1872 0.1336 18798TIP3 H112968 7.099 0.750 3.856 0.3164 -0.0982 -1.7100 18798TIP3 H212969 7.174 0.842 3.763 -1.2213 2.0058 -0.9520 18799TIP3 OH212970 5.022 2.425 9.314 0.3037 0.0006 -0.3214 18799TIP3 H112971 5.069 2.504 9.342 -0.4496 0.2458 0.3012 18799TIP3 H212972 4.938 2.431 9.359 -0.0021 -0.8465 -0.7688 18800TIP3 OH212973 2.146 4.947 10.409 0.5425 -0.3604 -0.1834 18800TIP3 H112974 2.094 4.868 10.425 1.2257 -0.7335 0.2756 18800TIP3 H212975 2.118 5.008 10.477 -2.0082 0.8603 -2.2154 18801TIP3 OH212976 8.036 4.259 0.883 -0.0970 0.1189 0.0649 18801TIP3 H112977 7.958 4.242 0.936 -1.9213 -1.1019 -2.7648 18801TIP3 H212978 8.024 4.348 0.850 -0.0350 0.1185 0.0400 18802TIP3 OH212979 9.828 9.989 9.684 -0.5019 -0.8870 0.2222 18802TIP3 H112980 9.915 10.019 9.657 -0.8262 -0.7215 -0.6680 18802TIP3 H212981 9.841 9.956 9.773 0.5765 -1.3173 -0.0746 18803TIP3 OH212982 10.655 2.347 0.060 0.0859 -0.5285 -1.1130 18803TIP3 H112983 10.581 2.403 0.038 -0.0425 -0.0643 0.3959 18803TIP3 H212984 10.727 2.407 0.078 -0.4156 -0.6903 1.8648 18804TIP3 OH212985 6.751 3.662 4.122 0.1120 -0.5626 -0.0415 18804TIP3 H112986 6.840 3.665 4.157 -0.8443 -1.1577 2.7327 18804TIP3 H212987 6.698 3.704 4.190 -2.0024 -2.2641 -0.5367 18805TIP3 OH212988 1.524 9.954 4.416 0.3434 0.1480 -0.1257 18805TIP3 H112989 1.617 9.969 4.435 0.3765 0.0334 -0.1983 18805TIP3 H212990 1.506 10.010 4.340 0.4861 -0.2328 -0.4437 18806TIP3 OH212991 3.090 7.425 4.383 0.2802 0.2753 -0.6087 18806TIP3 H112992 3.144 7.411 4.461 0.0394 -3.0101 -0.8739 18806TIP3 H212993 3.068 7.518 4.385 -1.3427 0.0724 4.3363 18807TIP3 OH212994 4.837 5.853 0.278 -0.1631 0.3193 -0.8642 18807TIP3 H112995 4.873 5.929 0.232 -0.7090 -0.5658 -2.8927 18807TIP3 H212996 4.810 5.794 0.208 -0.7471 -1.2892 0.6441 18808TIP3 OH212997 0.347 6.388 12.840 0.0782 -0.1396 0.5940 18808TIP3 H112998 0.263 6.418 12.875 0.6112 1.6502 0.4364 18808TIP3 H212999 0.356 6.435 12.757 1.1833 -0.4020 0.5544 18809TIP3 OH213000 9.282 3.283 12.374 -0.2648 -0.4668 0.1351 18809TIP3 H113001 9.351 3.233 12.333 -1.1444 -1.8578 0.2745 18809TIP3 H213002 9.292 3.265 12.468 0.2471 0.7419 0.3296 18810TIP3 OH213003 1.463 9.721 12.995 -0.3000 0.2621 0.2307 18810TIP3 H113004 1.482 9.675 12.913 -0.8978 -2.5326 1.5292 18810TIP3 H213005 1.485 9.657 13.064 -0.2829 2.3144 2.2442 18811TIP3 OH213006 7.170 10.753 3.377 -0.2139 0.0173 0.2780 18811TIP3 H113007 7.144 10.782 3.290 -1.4866 0.0608 0.6417 18811TIP3 H213008 7.264 10.768 3.381 -0.0052 -0.6604 -1.3380 18812TIP3 OH213009 7.993 4.471 12.479 -0.0826 0.1656 -0.6819 18812TIP3 H113010 7.985 4.464 12.384 -0.4017 0.0863 -0.6486 18812TIP3 H213011 7.948 4.552 12.501 -2.0062 -0.9453 -0.3486 18813TIP3 OH213012 7.302 0.698 1.920 -0.1441 0.2747 0.0062 18813TIP3 H113013 7.227 0.740 1.963 -0.2635 0.1923 -0.1227 18813TIP3 H213014 7.331 0.762 1.856 0.6192 0.7880 0.8466 18814TIP3 OH213015 10.399 0.409 11.321 -0.0477 -0.3302 -0.0953 18814TIP3 H113016 10.382 0.501 11.342 1.5601 -0.1201 0.3899 18814TIP3 H213017 10.449 0.412 11.240 1.4168 -0.6517 0.7525 18815TIP3 OH213018 0.273 3.377 13.316 1.3216 0.1826 0.5322 18815TIP3 H113019 0.332 3.342 13.248 -0.2676 0.3109 -0.9987 18815TIP3 H213020 0.245 3.300 13.365 -0.0512 -0.4504 -1.1050 18816TIP3 OH213021 1.907 1.511 1.297 -0.4417 0.7512 -0.0996 18816TIP3 H113022 1.890 1.421 1.322 -0.8046 0.3243 -1.7430 18816TIP3 H213023 1.847 1.563 1.350 1.7257 0.3622 2.9916 18817TIP3 OH213024 4.419 7.393 5.324 -0.0265 -0.6468 -0.0351 18817TIP3 H113025 4.418 7.304 5.290 -1.1044 0.0164 -1.8660 18817TIP3 H213026 4.328 7.413 5.345 -0.1256 0.6573 -1.5006 18818TIP3 OH213027 11.218 7.149 0.787 0.3021 0.3708 0.5259 18818TIP3 H113028 11.250 7.192 0.867 0.6898 1.4564 -0.1990 18818TIP3 H213029 11.123 7.145 0.799 0.4224 -0.3348 1.4440 18819TIP3 OH213030 8.509 0.578 4.243 -0.2051 -0.6362 -0.5386 18819TIP3 H113031 8.535 0.628 4.320 -0.0861 -0.4315 -0.7134 18819TIP3 H213032 8.463 0.502 4.279 -0.0679 -0.5889 -0.2619 18820TIP3 OH213033 3.042 8.728 11.938 -0.0289 0.1408 -0.4978 18820TIP3 H113034 2.962 8.675 11.942 0.1641 -0.1844 -0.9221 18820TIP3 H213035 3.072 8.732 12.029 -0.5370 0.2773 -0.3351 18821TIP3 OH213036 1.266 4.368 11.969 -0.3181 -0.2827 -0.5269 18821TIP3 H113037 1.353 4.400 11.943 -0.9116 1.7067 -0.2426 18821TIP3 H213038 1.205 4.432 11.932 -1.4381 0.2921 2.0735 18822TIP3 OH213039 8.165 9.349 12.036 -0.3770 0.3331 0.1497 18822TIP3 H113040 8.217 9.274 12.062 -0.0645 0.1294 -1.0120 18822TIP3 H213041 8.220 9.425 12.056 0.9159 0.0791 -2.1235 18823TIP3 OH213042 8.089 0.821 11.961 -0.2040 0.4927 0.1738 18823TIP3 H113043 8.147 0.886 12.001 1.7247 -0.1613 -1.4299 18823TIP3 H213044 8.054 0.865 11.883 0.6001 -0.1401 -0.5587 18824TIP3 OH213045 3.070 10.226 10.703 -0.0301 -0.0188 0.2050 18824TIP3 H113046 2.983 10.186 10.707 0.0814 -0.1807 1.5422 18824TIP3 H213047 3.128 10.160 10.742 0.5747 0.3812 -0.0155 18825TIP3 OH213048 1.379 5.391 12.724 0.3218 0.3758 -0.2582 18825TIP3 H113049 1.410 5.351 12.805 0.7346 0.5986 -0.3072 18825TIP3 H213050 1.299 5.438 12.749 0.5419 0.5835 0.0548 18826TIP3 OH213051 6.438 1.441 10.266 0.1721 -0.3029 -0.3742 18826TIP3 H113052 6.443 1.454 10.171 -1.2407 -1.2795 -0.6357 18826TIP3 H213053 6.482 1.517 10.304 -2.4137 2.0873 -1.7689 18827TIP3 OH213054 6.910 4.991 9.874 0.0390 -0.1288 0.6802 18827TIP3 H113055 6.994 5.011 9.916 0.0979 0.1783 0.4214 18827TIP3 H213056 6.884 5.074 9.832 1.1169 -1.0020 -1.9074 18828TIP3 OH213057 9.859 1.712 13.421 -0.9220 -0.0545 0.1611 18828TIP3 H113058 9.768 1.741 13.422 -0.4785 1.4675 -0.7940 18828TIP3 H213059 9.903 1.772 13.361 0.8496 -0.3659 1.0848 18829TIP3 OH213060 8.260 8.385 13.003 -0.0406 -0.3267 -0.3803 18829TIP3 H113061 8.207 8.347 13.073 0.7546 -1.3782 -0.3304 18829TIP3 H213062 8.221 8.471 12.987 1.7937 1.5659 3.7969 18830TIP3 OH213063 5.626 1.434 0.316 -0.1004 0.4580 -0.2027 18830TIP3 H113064 5.721 1.429 0.309 -0.1349 0.4634 -0.6744 18830TIP3 H213065 5.599 1.344 0.336 0.0625 0.5994 0.6966 18831TIP3 OH213066 6.326 5.238 4.268 -0.2904 0.0944 0.6605 18831TIP3 H113067 6.311 5.161 4.214 -2.0978 0.7363 0.1731 18831TIP3 H213068 6.418 5.232 4.293 -0.3948 -2.2656 0.7303 18832TIP3 OH213069 4.753 4.604 2.313 0.8053 -0.2292 -0.4375 18832TIP3 H113070 4.703 4.570 2.238 -0.4749 -0.2747 0.3929 18832TIP3 H213071 4.804 4.529 2.343 0.7456 -0.4197 -0.8028 18833TIP3 OH213072 4.114 8.934 12.453 0.0079 -0.2252 0.1220 18833TIP3 H113073 4.156 8.853 12.479 -0.9503 -0.3534 1.3924 18833TIP3 H213074 4.024 8.927 12.487 -0.2157 1.1780 -0.0975 18834TIP3 OH213075 10.611 7.155 13.477 -0.6782 -0.0402 0.3765 18834TIP3 H113076 10.702 7.131 13.458 -1.1053 -1.7496 0.3476 18834TIP3 H213077 10.584 7.094 13.546 -0.5944 3.0258 3.3874 18835TIP3 OH213078 6.506 6.361 10.444 -0.6061 -0.3931 0.2430 18835TIP3 H113079 6.477 6.414 10.369 0.1310 4.6980 3.0853 18835TIP3 H213080 6.436 6.371 10.508 0.2760 -1.6703 1.4523 18836TIP3 OH213081 10.510 5.366 8.408 0.9649 -0.2510 -0.2604 18836TIP3 H113082 10.490 5.460 8.405 1.7204 -0.0814 -0.0057 18836TIP3 H213083 10.605 5.361 8.407 0.9617 -1.0972 -2.6175 18837TIP3 OH213084 7.011 6.579 9.579 -0.1199 -0.3802 0.6361 18837TIP3 H113085 6.975 6.569 9.491 0.3053 0.3330 0.3757 18837TIP3 H213086 7.099 6.544 9.572 0.2829 0.6205 0.5010 18838TIP3 OH213087 6.315 7.307 12.939 -0.9480 -0.1515 0.0629 18838TIP3 H113088 6.252 7.371 12.906 -0.4169 0.7316 0.7256 18838TIP3 H213089 6.290 7.225 12.897 -1.0102 0.6914 -1.6051 18839TIP3 OH213090 4.809 3.333 4.674 -0.1719 -0.0176 -0.0864 18839TIP3 H113091 4.829 3.247 4.636 0.4312 -0.2433 0.7073 18839TIP3 H213092 4.891 3.361 4.714 -0.1337 1.3389 -1.0794 18840TIP3 OH213093 2.793 0.541 10.484 -0.0614 -0.5909 0.3347 18840TIP3 H113094 2.827 0.620 10.443 -1.3850 -0.1154 0.1177 18840TIP3 H213095 2.843 0.470 10.444 1.2791 0.1137 0.6711 18841TIP3 OH213096 10.181 7.254 3.535 -0.7302 -0.1359 -0.0391 18841TIP3 H113097 10.111 7.319 3.531 -2.5681 -2.0351 -1.0421 18841TIP3 H213098 10.177 7.209 3.450 -0.4997 -2.4515 1.1017 18842TIP3 OH213099 3.997 8.051 11.107 -0.2758 0.1388 -0.5514 18842TIP3 H113100 3.972 7.984 11.170 1.3179 -0.1955 -0.2336 18842TIP3 H213101 4.091 8.065 11.123 -0.2556 1.3739 -1.6101 18843TIP3 OH213102 11.606 2.412 1.766 0.0855 0.1635 -0.5649 18843TIP3 H113103 11.618 2.414 1.861 -4.8222 0.5296 0.3364 18843TIP3 H213104 11.574 2.324 1.748 -0.0168 0.4248 -1.6999 18844TIP3 OH213105 6.458 9.679 0.996 -0.0648 -0.7371 -0.1503 18844TIP3 H113106 6.378 9.680 1.048 0.3613 -0.2883 0.5036 18844TIP3 H213107 6.519 9.736 1.043 -0.1244 0.8391 -1.8840 18845TIP3 OH213108 8.205 1.329 4.058 -0.0159 -0.4037 0.0433 18845TIP3 H113109 8.145 1.375 4.116 -0.5867 -1.3506 0.2126 18845TIP3 H213110 8.289 1.375 4.069 -0.3467 0.0074 0.9082 18846TIP3 OH213111 0.540 2.134 12.811 0.2940 -0.5510 0.8754 18846TIP3 H113112 0.500 2.202 12.865 -1.1620 -0.0342 -0.7314 18846TIP3 H213113 0.533 2.054 12.863 0.0623 0.1292 1.9187 18847TIP3 OH213114 2.697 3.211 1.597 0.7765 0.6016 -0.2715 18847TIP3 H113115 2.682 3.210 1.503 -4.1935 -0.4358 0.2513 18847TIP3 H213116 2.637 3.278 1.630 1.3966 0.0150 2.2528 18848TIP3 OH213117 9.438 4.431 11.423 -0.4246 -0.1876 -0.2972 18848TIP3 H113118 9.472 4.477 11.500 -1.4739 -0.7249 0.5006 18848TIP3 H213119 9.513 4.429 11.363 1.0141 -1.4033 1.4320 18849TIP3 OH213120 8.389 2.952 12.902 -0.0608 -0.4457 -0.1951 18849TIP3 H113121 8.450 2.935 12.830 -0.8672 -1.2721 -0.6907 18849TIP3 H213122 8.306 2.971 12.859 -0.0983 1.0209 0.4678 18850TIP3 OH213123 3.785 3.077 13.502 0.0604 -0.2433 -0.1163 18850TIP3 H113124 3.821 3.158 13.540 0.7461 -0.0620 -1.1303 18850TIP3 H213125 3.826 3.007 13.553 2.2117 -0.0638 -1.4418 18851TIP3 OH213126 6.665 4.268 0.239 0.6104 -0.0161 -0.0390 18851TIP3 H113127 6.711 4.283 0.321 -1.1554 1.1840 0.7884 18851TIP3 H213128 6.645 4.174 0.240 -1.5670 0.3864 2.1763 18852TIP3 OH213129 5.890 8.802 8.749 -0.1501 -0.6841 0.8955 18852TIP3 H113130 5.914 8.832 8.661 0.8528 -0.5238 1.2152 18852TIP3 H213131 5.884 8.707 8.740 -0.9131 -0.6077 0.4613 18853TIP3 OH213132 0.791 4.702 12.056 0.7885 -0.0440 0.6091 18853TIP3 H113133 0.817 4.619 12.016 0.5743 0.4536 -0.6105 18853TIP3 H213134 0.697 4.708 12.041 -0.0863 -1.5062 4.3928 18854TIP3 OH213135 1.705 3.401 12.862 0.4137 -0.1742 0.1958 18854TIP3 H113136 1.678 3.362 12.779 0.7876 0.5420 -0.2681 18854TIP3 H213137 1.733 3.490 12.839 1.6722 -0.3715 0.8931 18855TIP3 OH213138 9.141 2.651 11.666 0.3487 -0.0883 0.0236 18855TIP3 H113139 9.143 2.556 11.674 -2.0956 -0.2945 -1.1911 18855TIP3 H213140 9.172 2.669 11.577 2.6875 0.4717 0.8576 18856TIP3 OH213141 9.421 10.439 10.662 0.6292 -0.4040 0.4143 18856TIP3 H113142 9.491 10.410 10.720 1.3009 -0.3923 -0.3633 18856TIP3 H213143 9.462 10.507 10.608 -0.1526 0.0204 0.3460 18857TIP3 OH213144 5.833 8.689 13.268 0.2412 0.3969 -0.1108 18857TIP3 H113145 5.754 8.650 13.230 -1.7777 -0.2413 4.1389 18857TIP3 H213146 5.830 8.780 13.240 -1.0296 0.0149 -1.4090 18858TIP3 OH213147 3.259 6.858 0.532 -0.0802 0.5901 -0.4300 18858TIP3 H113148 3.224 6.912 0.603 0.3117 0.4330 -0.1162 18858TIP3 H213149 3.215 6.891 0.453 0.5519 1.7416 -0.3256 18859TIP3 OH213150 6.717 8.028 11.482 -0.4116 -0.2492 0.0079 18859TIP3 H113151 6.691 8.086 11.410 0.2177 1.4218 1.0532 18859TIP3 H213152 6.748 8.088 11.550 -0.5689 -1.7992 1.4996 18860TIP3 OH213153 3.436 10.508 0.909 0.3268 0.3585 -0.2515 18860TIP3 H113154 3.517 10.461 0.888 -0.6215 -0.7733 -1.5746 18860TIP3 H213155 3.369 10.465 0.856 -1.0423 1.6671 0.3419 18861TIP3 OH213156 4.189 0.988 11.475 -0.0927 -0.5186 0.3397 18861TIP3 H113157 4.136 1.064 11.454 1.3566 0.0758 -1.4051 18861TIP3 H213158 4.264 1.023 11.525 0.6185 -0.7585 -0.5350 18862TIP3 OH213159 8.311 9.953 9.288 -0.1462 0.3971 -0.3443 18862TIP3 H113160 8.377 9.885 9.296 0.7445 1.2686 -0.0370 18862TIP3 H213161 8.317 10.002 9.370 0.9481 2.3163 -1.4879 18863TIP3 OH213162 2.626 7.296 5.429 0.8760 0.1357 -0.1092 18863TIP3 H113163 2.559 7.228 5.424 1.3730 -0.2977 -1.2012 18863TIP3 H213164 2.696 7.258 5.481 0.1010 0.7729 1.4693 18864TIP3 OH213165 0.944 2.839 3.260 0.1500 0.4924 -0.2054 18864TIP3 H113166 0.923 2.920 3.214 0.6021 1.6488 1.4984 18864TIP3 H213167 0.976 2.868 3.346 -0.1298 -1.5117 0.6447 18865TIP3 OH213168 10.266 3.261 10.677 -0.2059 0.3961 0.8201 18865TIP3 H113169 10.297 3.335 10.730 -1.4754 0.3181 1.7167 18865TIP3 H213170 10.336 3.245 10.614 2.3738 -0.8825 3.8049 18866TIP3 OH213171 9.298 2.607 12.858 -0.2953 0.4089 -0.4358 18866TIP3 H113172 9.220 2.562 12.825 0.3549 0.0215 -1.5033 18866TIP3 H213173 9.348 2.539 12.903 -0.3421 0.5492 -0.1718 18867TIP3 OH213174 0.096 10.156 3.649 -0.1108 0.0219 0.3512 18867TIP3 H113175 0.006 10.186 3.634 -0.1627 -0.5324 -0.4946 18867TIP3 H213176 0.150 10.216 3.597 -0.2878 -1.8684 -2.1798 18868TIP3 OH213177 1.454 10.499 2.154 -0.9112 -0.0589 -0.6323 18868TIP3 H113178 1.426 10.426 2.209 -1.2837 1.6422 1.6095 18868TIP3 H213179 1.376 10.555 2.147 0.0853 1.5059 0.1605 18869TIP3 OH213180 8.798 0.856 12.662 -0.7050 0.7389 -0.0716 18869TIP3 H113181 8.774 0.924 12.599 -1.4003 1.3609 0.8357 18869TIP3 H213182 8.842 0.789 12.609 -1.8505 0.9277 -1.3376 18870TIP3 OH213183 2.413 8.137 2.049 0.1824 -0.7719 -0.1779 18870TIP3 H113184 2.402 8.207 1.985 1.8621 1.1654 1.5140 18870TIP3 H213185 2.353 8.068 2.020 -2.8920 1.9982 -0.9950 18871TIP3 OH213186 4.510 11.398 12.862 -0.2657 0.1100 -0.1418 18871TIP3 H113187 4.533 11.490 12.848 -0.4729 0.3839 1.1897 18871TIP3 H213188 4.432 11.385 12.808 0.2910 0.4602 -1.0446 18872TIP3 OH213189 7.244 10.831 3.112 -0.7100 -0.0485 0.4122 18872TIP3 H113190 7.332 10.850 3.146 -0.2936 2.1525 -1.6112 18872TIP3 H213191 7.239 10.736 3.106 2.1627 -0.1914 -0.9080 18873TIP3 OH213192 5.045 6.156 1.094 0.4699 -0.0963 0.4087 18873TIP3 H113193 5.048 6.155 0.998 -0.2282 -1.9271 0.3558 18873TIP3 H213194 5.132 6.125 1.120 -0.2260 -2.4086 0.2365 18874TIP3 OH213195 4.388 5.305 12.199 -0.1229 -0.4335 0.2777 18874TIP3 H113196 4.326 5.244 12.157 1.0031 -1.8173 0.5413 18874TIP3 H213197 4.333 5.366 12.247 -1.3539 -0.4143 -1.0736 18875TIP3 OH213198 8.935 5.106 11.953 0.1637 -0.0749 -0.3345 18875TIP3 H113199 8.905 5.030 12.001 0.0666 0.2157 0.0714 18875TIP3 H213200 9.024 5.085 11.926 0.6830 0.2528 1.0483 18876TIP3 OH213201 0.641 0.550 3.590 -0.2341 0.1516 -0.0005 18876TIP3 H113202 0.663 0.570 3.681 -1.4006 1.7517 -0.0105 18876TIP3 H213203 0.551 0.517 3.593 0.2632 -1.3177 -0.4411 18877TIP3 OH213204 2.172 1.921 4.099 -0.4863 -0.2457 0.0218 18877TIP3 H113205 2.209 1.984 4.037 -2.2822 -0.5919 -1.5003 18877TIP3 H213206 2.208 1.836 4.072 -1.0007 -0.3481 -0.3780 18878TIP3 OH213207 0.679 0.544 4.707 -0.3686 0.5740 -0.1071 18878TIP3 H113208 0.680 0.450 4.726 -0.1497 0.1025 -2.2343 18878TIP3 H213209 0.771 0.570 4.713 -0.0980 0.1208 -1.7010 18879TIP3 OH213210 3.579 2.103 1.714 -0.4537 -0.3965 -0.0502 18879TIP3 H113211 3.604 2.156 1.790 -0.5337 0.5563 -0.6704 18879TIP3 H213212 3.582 2.164 1.640 1.2257 -1.6502 -1.1056 18880TIP3 OH213213 9.200 3.173 5.049 0.4495 0.2220 -0.1038 18880TIP3 H113214 9.227 3.132 4.967 0.3235 -0.1539 0.0416 18880TIP3 H213215 9.112 3.207 5.032 1.4678 2.6184 -0.9943 18881TIP3 OH213216 3.025 7.170 0.962 0.7832 0.4541 -0.1157 18881TIP3 H113217 2.995 7.258 0.985 -0.7783 -0.2056 0.4882 18881TIP3 H213218 3.055 7.132 1.044 1.4792 0.4187 -0.3810 18882TIP3 OH213219 8.239 10.235 12.216 -0.2145 -0.0942 0.0965 18882TIP3 H113220 8.206 10.310 12.266 1.2527 0.9344 -0.4090 18882TIP3 H213221 8.247 10.165 12.280 -1.0599 0.3355 0.7037 18883TIP3 OH213222 2.721 10.050 1.072 -0.1282 -0.2614 0.1309 18883TIP3 H113223 2.662 10.124 1.088 0.0145 -0.6460 2.9940 18883TIP3 H213224 2.791 10.086 1.018 -2.3502 0.4619 -2.4767 18884TIP3 OH213225 8.405 7.695 9.513 -0.3876 0.1101 0.7029 18884TIP3 H113226 8.347 7.769 9.528 -1.2862 -0.6666 1.1476 18884TIP3 H213227 8.347 7.623 9.489 0.4335 -0.5739 0.7004 18885TIP3 OH213228 1.316 3.178 2.323 0.0717 0.3053 -0.1054 18885TIP3 H113229 1.236 3.214 2.360 0.3223 -0.8013 1.6443 18885TIP3 H213230 1.374 3.167 2.398 0.7091 -1.8460 -0.8418 18886TIP3 OH213231 8.093 4.952 8.388 0.0027 0.2503 -0.3557 18886TIP3 H113232 8.161 5.017 8.406 0.6291 -0.4858 0.0378 18886TIP3 H213233 8.139 4.868 8.393 -1.0526 -0.3046 0.5423 18887TIP3 OH213234 4.280 1.228 9.111 -0.4767 0.0490 -0.2677 18887TIP3 H113235 4.348 1.167 9.083 -2.0300 -1.3236 -1.2162 18887TIP3 H213236 4.218 1.231 9.038 -2.0590 0.3216 1.0314 18888TIP3 OH213237 7.001 1.658 9.784 0.2887 0.1051 0.0249 18888TIP3 H113238 6.982 1.624 9.872 0.1262 -0.6185 -0.2820 18888TIP3 H213239 7.079 1.711 9.796 0.9083 -0.8620 0.4288 18889TIP3 OH213240 8.404 6.192 0.495 -0.2372 -0.1342 0.1819 18889TIP3 H113241 8.466 6.120 0.498 0.4286 0.3630 -1.1747 18889TIP3 H213242 8.379 6.200 0.403 -0.2330 1.4199 0.2833 18890TIP3 OH213243 7.192 7.976 0.426 -0.3193 0.2956 -0.4218 18890TIP3 H113244 7.228 8.021 0.349 -0.1091 -0.7140 -0.9320 18890TIP3 H213245 7.115 7.930 0.392 -1.4184 1.4647 0.4110 18891TIP3 OH213246 9.131 3.775 1.998 0.1493 -0.1447 0.0579 18891TIP3 H113247 9.191 3.709 1.965 1.1670 1.6597 -1.9260 18891TIP3 H213248 9.077 3.798 1.922 -0.7288 0.7111 0.9207 18892TIP3 OH213249 3.077 6.567 0.003 0.5928 0.8203 0.5385 18892TIP3 H113250 3.011 6.509 0.042 0.3533 -0.1131 -1.1824 18892TIP3 H213251 3.126 6.600 0.079 0.1171 -0.8758 1.6564 18893TIP3 OH213252 11.035 3.421 11.238 -0.2983 0.6258 -0.1039 18893TIP3 H113253 11.000 3.411 11.150 0.9119 0.0902 -0.5414 18893TIP3 H213254 11.121 3.380 11.235 -1.3863 -2.1281 2.1277 18894TIP3 OH213255 1.306 8.078 1.358 0.4936 -0.2588 0.4911 18894TIP3 H113256 1.260 8.000 1.326 0.6670 -0.7411 1.3972 18894TIP3 H213257 1.245 8.150 1.341 -0.3243 -0.8000 1.0646 18895TIP3 OH213258 2.361 1.572 0.526 0.2009 -0.4022 0.0772 18895TIP3 H113259 2.317 1.490 0.552 3.0390 -1.9980 0.2034 18895TIP3 H213260 2.304 1.609 0.459 -1.7060 -1.9203 0.7589 18896TIP3 OH213261 5.119 4.559 11.826 0.2962 0.2313 -0.4390 18896TIP3 H113262 5.188 4.622 11.807 -0.0210 0.6565 -0.2026 18896TIP3 H213263 5.042 4.594 11.781 -0.0267 0.3221 0.1855 18897TIP3 OH213264 8.434 7.188 13.463 0.4949 0.5733 0.1154 18897TIP3 H113265 8.422 7.242 13.541 -0.4746 1.1176 -0.3804 18897TIP3 H213266 8.412 7.246 13.390 -0.2961 -0.3974 -0.4545 18898TIP3 OH213267 1.747 7.205 13.157 -0.3231 -0.1725 -0.2063 18898TIP3 H113268 1.667 7.233 13.112 -0.4959 0.3864 0.4331 18898TIP3 H213269 1.746 7.253 13.240 1.2087 0.6641 -0.6307 18899TIP3 OH213270 4.876 7.828 1.409 0.2731 -0.1762 -0.0059 18899TIP3 H113271 4.887 7.871 1.494 1.1201 -0.1305 -0.1329 18899TIP3 H213272 4.904 7.738 1.423 -0.7703 -0.5065 0.0636 18900TIP3 OH213273 6.797 2.286 13.489 0.3082 -0.2129 -0.0083 18900TIP3 H113274 6.834 2.332 13.564 -2.6936 0.9061 0.9413 18900TIP3 H213275 6.833 2.197 13.496 1.6338 0.3941 1.6003 18901TIP3 OH213276 2.718 3.297 11.093 0.5090 -0.3944 -0.2661 18901TIP3 H113277 2.713 3.365 11.025 -1.2624 -0.7704 -0.5623 18901TIP3 H213278 2.750 3.220 11.047 1.5201 -0.0625 -0.1515 18902TIP3 OH213279 0.277 10.955 10.400 0.8229 0.0873 -0.1653 18902TIP3 H113280 0.319 11.041 10.390 -1.0102 0.7618 -3.8078 18902TIP3 H213281 0.184 10.972 10.388 0.2909 -2.2963 0.0767 18903TIP3 OH213282 2.771 8.118 2.116 -0.0146 0.1857 0.6381 18903TIP3 H113283 2.693 8.158 2.154 0.0260 1.0454 -0.1578 18903TIP3 H213284 2.827 8.191 2.092 0.2298 -0.3494 -0.5020 18904TIP3 OH213285 2.685 1.314 12.310 0.9781 0.3377 -0.0778 18904TIP3 H113286 2.698 1.403 12.343 1.7969 0.7797 -1.4987 18904TIP3 H213287 2.593 1.311 12.284 1.3311 1.3534 -1.5749 18905TIP3 OH213288 6.334 1.883 13.077 -0.4039 -0.1154 -0.2229 18905TIP3 H113289 6.356 1.883 12.983 0.9937 0.8070 0.0730 18905TIP3 H213290 6.323 1.976 13.098 -2.2793 -0.4117 0.2020 18906TIP3 OH213291 9.505 9.704 13.504 -0.8135 -0.2420 0.1809 18906TIP3 H113292 9.450 9.741 13.573 -0.2776 -0.1603 0.5752 18906TIP3 H213293 9.489 9.609 13.508 0.7115 -0.4876 1.7962 18907TIP3 OH213294 11.453 2.965 12.108 -0.4704 -0.6547 0.1084 18907TIP3 H113295 11.494 2.940 12.025 -0.7655 -1.6859 0.2604 18907TIP3 H213296 11.444 3.061 12.103 2.8460 -0.2055 0.4614 18908TIP3 OH213297 6.158 3.609 3.426 -0.1176 -0.0037 -0.6423 18908TIP3 H113298 6.084 3.574 3.475 0.3201 -0.9773 -0.6538 18908TIP3 H213299 6.234 3.565 3.463 0.3201 -0.0010 -1.5049 18909TIP3 OH213300 5.183 1.740 3.717 -0.2135 0.1268 -0.2425 18909TIP3 H113301 5.173 1.783 3.802 0.9910 -1.4676 0.7549 18909TIP3 H213302 5.095 1.706 3.698 -0.1199 -1.0621 1.2689 18910TIP3 OH213303 4.240 5.381 4.121 0.0222 0.1014 -0.0705 18910TIP3 H113304 4.323 5.413 4.157 0.2306 -0.9107 0.3846 18910TIP3 H213305 4.185 5.459 4.115 0.5980 0.5905 0.7600 18911TIP3 OH213306 6.318 2.864 0.495 -0.0794 -0.2050 0.3252 18911TIP3 H113307 6.393 2.814 0.462 0.3623 0.1494 0.7858 18911TIP3 H213308 6.331 2.868 0.590 -0.8211 -0.3638 0.4401 18912TIP3 OH213309 5.600 5.047 3.971 0.1145 -0.1516 -0.0876 18912TIP3 H113310 5.568 4.981 3.909 0.9564 -1.3719 0.7322 18912TIP3 H213311 5.560 5.128 3.942 0.1706 -0.7515 -2.0176 18913TIP3 OH213312 1.575 2.309 0.932 -0.3221 0.0047 -0.0794 18913TIP3 H113313 1.480 2.325 0.935 -0.3700 -0.3559 0.6035 18913TIP3 H213314 1.593 2.286 0.841 -0.8888 0.1139 -0.2219 18914TIP3 OH213315 1.992 5.841 12.752 -0.9304 -0.3474 0.4762 18914TIP3 H113316 2.015 5.854 12.660 -0.4012 0.2926 0.6909 18914TIP3 H213317 2.068 5.795 12.788 -0.8263 0.0359 0.7490 18915TIP3 OH213318 11.168 8.691 2.598 0.2122 0.0675 -0.9394 18915TIP3 H113319 11.154 8.600 2.624 1.2590 0.1853 0.1479 18915TIP3 H213320 11.249 8.690 2.547 2.3724 0.8029 2.1780 18916TIP3 OH213321 2.163 0.719 4.777 0.1407 -0.8409 0.3095 18916TIP3 H113322 2.142 0.628 4.797 -1.0710 -1.2828 -2.4429 18916TIP3 H213323 2.258 0.721 4.772 0.1514 -2.4739 -1.3827 18917TIP3 OH213324 8.163 10.492 10.076 0.4798 -0.4737 0.2456 18917TIP3 H113325 8.102 10.527 10.011 0.3256 1.2664 1.2466 18917TIP3 H213326 8.136 10.534 10.158 2.9711 0.3212 0.7305 18918TIP3 OH213327 6.077 0.412 1.590 0.2398 -0.3690 0.2120 18918TIP3 H113328 6.109 0.327 1.559 2.2158 0.6135 -0.6091 18918TIP3 H213329 6.030 0.448 1.515 -1.3825 -1.0595 0.8473 18919TIP3 OH213330 11.333 2.299 3.624 0.2102 0.5765 -0.1622 18919TIP3 H113331 11.426 2.297 3.647 0.2788 -0.1294 -0.4859 18919TIP3 H213332 11.303 2.209 3.636 -0.8099 1.0891 1.3968 18920TIP3 OH213333 7.806 4.649 1.324 -0.1156 -0.2568 -0.5754 18920TIP3 H113334 7.891 4.655 1.367 -1.0959 0.5952 1.4139 18920TIP3 H213335 7.743 4.675 1.393 -1.9244 -0.3408 -2.1182 18921TIP3 OH213336 7.540 9.444 1.655 0.2721 0.5033 -0.7932 18921TIP3 H113337 7.458 9.486 1.680 -1.4518 -1.4486 -2.8550 18921TIP3 H213338 7.558 9.477 1.567 1.2176 0.1842 -0.7300 18922TIP3 OH213339 10.552 4.025 0.944 0.5583 -0.1768 0.0388 18922TIP3 H113340 10.507 4.002 1.025 0.8174 1.4383 0.6926 18922TIP3 H213341 10.554 4.121 0.944 1.4645 -0.1560 -1.3849 18923TIP3 OH213342 4.049 3.417 10.055 -0.1146 -0.0762 -0.2584 18923TIP3 H113343 4.053 3.333 10.099 -0.7340 -0.1800 -0.3904 18923TIP3 H213344 3.965 3.455 10.082 1.2282 1.6315 1.8354 18924TIP3 OH213345 6.474 5.331 0.537 0.0928 -0.1354 -0.3702 18924TIP3 H113346 6.409 5.318 0.467 -1.6203 1.1849 0.8891 18924TIP3 H213347 6.440 5.278 0.610 0.4553 0.5287 0.2893 18925TIP3 OH213348 0.682 1.719 2.379 0.6411 0.1500 0.2775 18925TIP3 H113349 0.596 1.725 2.337 0.5410 0.7415 0.5656 18925TIP3 H213350 0.669 1.656 2.450 0.4431 0.2547 0.3352 18926TIP3 OH213351 0.882 4.426 4.791 -0.1220 -0.0229 0.2711 18926TIP3 H113352 0.812 4.388 4.845 -0.9304 1.0925 0.0399 18926TIP3 H213353 0.938 4.471 4.854 -0.6015 0.5693 0.2883 18927TIP3 OH213354 9.140 1.135 13.569 -0.3696 0.5128 0.7052 18927TIP3 H113355 9.144 1.073 13.496 -0.9823 0.3800 0.7812 18927TIP3 H213356 9.232 1.151 13.592 -0.2043 -0.3962 0.7124 18928TIP3 OH213357 11.402 1.782 3.538 -0.0094 0.0759 -0.1536 18928TIP3 H113358 11.378 1.790 3.446 -0.6728 0.3316 0.0375 18928TIP3 H213359 11.330 1.732 3.577 0.7211 -0.8426 0.0479 18929TIP3 OH213360 1.900 1.430 9.786 -0.3839 -0.2659 -0.2712 18929TIP3 H113361 1.979 1.390 9.822 -1.1512 -2.1382 -0.5079 18929TIP3 H213362 1.859 1.474 9.861 0.2447 -0.3514 0.1292 18930TIP3 OH213363 6.777 11.500 9.448 -0.0665 -0.3283 0.3913 18930TIP3 H113364 6.738 11.436 9.507 0.5775 -0.9137 0.1979 18930TIP3 H213365 6.812 11.568 9.506 0.6683 -0.9561 0.7098 18931TIP3 OH213366 6.851 6.673 1.836 -0.9060 0.1524 -0.1182 18931TIP3 H113367 6.807 6.649 1.917 0.4383 -0.2973 0.5193 18931TIP3 H213368 6.931 6.619 1.835 0.8077 2.5176 -0.0629 18932TIP3 OH213369 6.436 9.568 0.486 -0.1023 0.1207 0.1820 18932TIP3 H113370 6.454 9.594 0.576 1.1078 -1.4312 0.4251 18932TIP3 H213371 6.478 9.635 0.433 1.2531 -0.2246 0.7845 18933TIP3 OH213372 10.501 11.165 2.303 -0.5291 -0.1745 0.8595 18933TIP3 H113373 10.576 11.185 2.358 0.2984 2.8499 -1.0916 18933TIP3 H213374 10.433 11.227 2.330 -0.3929 0.7865 -0.8207 18934TIP3 OH213375 1.453 0.800 11.417 -0.1966 0.4594 0.1841 18934TIP3 H113376 1.548 0.792 11.418 -0.2333 -0.0831 -0.2171 18934TIP3 H213377 1.430 0.831 11.505 0.1583 -1.8784 1.1915 18935TIP3 OH213378 1.291 3.929 0.242 0.1575 0.0343 -0.1489 18935TIP3 H113379 1.211 3.877 0.254 -0.2214 0.3718 -1.1094 18935TIP3 H213380 1.339 3.883 0.174 0.2753 0.4103 -0.3227 18936TIP3 OH213381 0.093 2.376 2.816 -0.3827 0.4760 0.2029 18936TIP3 H113382 0.126 2.436 2.882 -1.8532 1.0238 0.4734 18936TIP3 H213383 0.172 2.338 2.777 0.5376 -0.5293 2.8277 18937TIP3 OH213384 3.629 1.830 10.967 0.2435 -0.4375 -0.7055 18937TIP3 H113385 3.541 1.793 10.955 -0.3790 0.0252 1.8877 18937TIP3 H213386 3.685 1.754 10.981 -0.0034 -0.6609 -0.9174 18938TIP3 OH213387 4.828 1.560 3.103 -0.8183 -0.0195 -0.4191 18938TIP3 H113388 4.853 1.496 3.037 2.3418 1.1476 -0.5215 18938TIP3 H213389 4.746 1.597 3.071 1.0609 1.2414 -4.3549 18939TIP3 OH213390 4.422 8.636 9.839 0.0852 0.6336 -0.0985 18939TIP3 H113391 4.342 8.660 9.885 1.5253 2.3687 1.6930 18939TIP3 H213392 4.466 8.720 9.823 1.9117 -0.3240 -0.3012 18940TIP3 OH213393 6.006 3.518 12.624 0.1354 -0.2786 0.2946 18940TIP3 H113394 6.017 3.511 12.529 0.4334 1.0549 0.2143 18940TIP3 H213395 5.911 3.520 12.637 0.0930 0.4475 -0.0627 18941TIP3 OH213396 8.099 0.594 10.597 0.0590 0.2088 0.4528 18941TIP3 H113397 8.034 0.625 10.660 -0.5452 -1.1258 0.5341 18941TIP3 H213398 8.082 0.644 10.518 0.0921 1.1136 1.0073 18942TIP3 OH213399 4.043 5.475 1.376 0.0319 0.0694 0.1008 18942TIP3 H113400 4.062 5.439 1.462 0.4659 -1.1893 -0.4949 18942TIP3 H213401 4.114 5.538 1.360 -0.1218 0.4012 0.6957 18943TIP3 OH213402 2.086 2.662 11.680 -0.4394 -0.0479 0.4202 18943TIP3 H113403 1.994 2.636 11.678 -0.3677 -0.2379 -0.3572 18943TIP3 H213404 2.134 2.580 11.680 -0.2609 0.0555 0.6326 18944TIP3 OH213405 4.974 8.554 3.480 -0.1425 0.5647 -0.2856 18944TIP3 H113406 4.980 8.464 3.449 2.2523 0.2980 0.6987 18944TIP3 H213407 4.923 8.548 3.561 0.1463 0.0656 -0.1371 18945TIP3 OH213408 7.654 1.496 2.993 -0.4007 0.1866 0.7791 18945TIP3 H113409 7.580 1.512 2.935 -0.5095 -0.8844 0.6056 18945TIP3 H213410 7.686 1.584 3.015 -0.5628 0.6309 -0.6226 18946TIP3 OH213411 4.147 4.177 3.840 0.4059 -0.4607 -0.4048 18946TIP3 H113412 4.070 4.170 3.784 -0.5811 -1.2556 0.9935 18946TIP3 H213413 4.145 4.268 3.872 -0.1013 -0.5437 -0.1909 18947TIP3 OH213414 4.126 7.131 2.117 0.3327 -0.5331 0.2757 18947TIP3 H113415 4.081 7.093 2.192 -0.6903 -0.6569 -0.3762 18947TIP3 H213416 4.179 7.060 2.082 -0.8274 -1.1197 -0.3606 18948TIP3 OH213417 5.544 3.294 0.071 0.0570 0.2101 -0.0807 18948TIP3 H113418 5.600 3.367 0.098 0.2685 0.0562 -0.1067 18948TIP3 H213419 5.464 3.337 0.039 0.5010 0.4745 -0.8694 18949TIP3 OH213420 7.662 0.844 10.558 -0.6581 0.3219 -0.5694 18949TIP3 H113421 7.692 0.788 10.486 -1.4615 1.2558 -1.6664 18949TIP3 H213422 7.725 0.828 10.628 -0.4586 -1.4113 -1.0869 18950TIP3 OH213423 2.587 3.569 0.726 0.2527 0.3075 -0.4915 18950TIP3 H113424 2.534 3.616 0.662 -1.2525 -0.0583 0.4296 18950TIP3 H213425 2.531 3.495 0.753 1.5498 -0.5393 -0.0494 18951TIP3 OH213426 1.160 2.097 3.070 0.2309 -0.1024 -0.6637 18951TIP3 H113427 1.201 2.173 3.030 0.0604 0.2343 -0.1995 18951TIP3 H213428 1.096 2.133 3.132 0.0075 -0.6185 -0.5860 18952TIP3 OH213429 11.107 2.185 11.540 0.0440 -0.6768 0.3850 18952TIP3 H113430 11.012 2.175 11.530 0.0989 0.3995 -1.7946 18952TIP3 H213431 11.138 2.099 11.567 -1.3978 -1.5034 -0.4779 18953TIP3 OH213432 9.995 9.584 4.711 -0.1450 -0.0221 0.3961 18953TIP3 H113433 10.038 9.643 4.650 0.5895 -0.6580 0.2812 18953TIP3 H213434 10.066 9.549 4.765 -0.7827 0.6362 1.7330 18954TIP3 OH213435 7.106 3.340 12.119 0.2831 -0.2007 -0.9151 18954TIP3 H113436 7.045 3.352 12.193 1.0770 0.3754 -0.3323 18954TIP3 H213437 7.191 3.325 12.160 0.6058 -0.6563 -1.7227 18955TIP3 OH213438 6.614 11.163 0.286 -0.0910 -0.4403 0.0003 18955TIP3 H113439 6.579 11.243 0.324 1.1218 0.0909 0.0591 18955TIP3 H213440 6.693 11.145 0.337 1.3549 0.0673 -1.9441 18956TIP3 OH213441 9.243 8.790 13.371 0.1368 -0.1687 0.2127 18956TIP3 H113442 9.224 8.696 13.379 1.4389 -0.4601 -0.0160 18956TIP3 H213443 9.311 8.795 13.304 -0.3328 0.9994 -0.1948 18957TIP3 OH213444 4.944 2.976 9.404 -0.3173 0.1545 -0.0986 18957TIP3 H113445 4.867 2.933 9.442 -0.3419 1.4452 1.4098 18957TIP3 H213446 4.942 3.065 9.440 1.6476 0.3445 -0.3680 18958TIP3 OH213447 6.750 6.928 3.805 -0.1642 -0.0040 -0.1691 18958TIP3 H113448 6.809 6.995 3.839 -2.8668 1.7849 1.3598 18958TIP3 H213449 6.722 6.961 3.719 0.1901 -0.2921 -0.3972 18959TIP3 OH213450 2.922 5.758 5.293 -0.6863 0.8037 0.0690 18959TIP3 H113451 2.970 5.713 5.363 -3.1957 0.7925 1.9101 18959TIP3 H213452 2.924 5.851 5.319 -2.3780 0.6975 0.7335 18960TIP3 OH213453 9.858 1.351 10.894 -0.5842 0.5079 -0.0378 18960TIP3 H113454 9.886 1.300 10.818 -0.9511 0.0587 0.1256 18960TIP3 H213455 9.932 1.408 10.913 -0.2091 0.1074 -0.2853 18961TIP3 OH213456 4.720 1.840 0.183 0.0261 -0.3893 -0.2120 18961TIP3 H113457 4.781 1.900 0.140 0.3859 -1.3909 -1.1532 18961TIP3 H213458 4.659 1.897 0.230 1.3687 0.6542 0.3322 18962TIP3 OH213459 10.981 1.617 13.140 0.1097 -0.2727 -0.3740 18962TIP3 H113460 11.063 1.595 13.184 0.8228 3.4227 0.4804 18962TIP3 H213461 10.921 1.546 13.165 2.4174 -1.9578 0.7543 18963TIP3 OH213462 4.087 9.253 1.384 0.5784 0.1670 0.5381 18963TIP3 H113463 4.160 9.314 1.379 2.0745 -1.6144 -2.3184 18963TIP3 H213464 4.125 9.172 1.417 -0.9622 0.1254 2.4371 18964TIP3 OH213465 1.180 2.891 0.918 -0.9186 0.0048 0.5428 18964TIP3 H113466 1.253 2.857 0.968 -1.0185 1.1521 1.5122 18964TIP3 H213467 1.180 2.840 0.837 1.1635 0.2359 0.3652 18965TIP3 OH213468 5.214 7.554 13.119 -0.0677 0.2962 -0.0718 18965TIP3 H113469 5.147 7.561 13.051 -0.7365 1.1678 0.6464 18965TIP3 H213470 5.213 7.461 13.143 0.8038 -0.2081 -1.8330 18966TIP3 OH213471 2.264 5.671 0.719 0.0796 -0.2712 0.2780 18966TIP3 H113472 2.354 5.700 0.710 -0.1620 0.6175 0.6000 18966TIP3 H213473 2.263 5.614 0.795 0.2651 0.1651 0.6066 18967TIP3 OH213474 10.458 11.607 9.177 0.0611 -0.1019 -0.3774 18967TIP3 H113475 10.465 11.646 9.264 -1.0116 -0.3823 -0.1521 18967TIP3 H213476 10.542 11.626 9.136 0.3807 0.5126 0.5183 18968TIP3 OH213477 1.676 5.710 8.887 -0.1403 0.1786 0.1785 18968TIP3 H113478 1.705 5.698 8.797 -0.5592 -0.8157 0.1661 18968TIP3 H213479 1.581 5.704 8.883 -0.2162 1.0004 0.5656 18969TIP3 OH213480 6.249 9.019 10.045 -0.0471 -0.2171 -0.8329 18969TIP3 H113481 6.310 9.076 10.093 -0.8617 0.9473 -1.1538 18969TIP3 H213482 6.162 9.045 10.076 -0.3893 -2.7296 0.5757 18970TIP3 OH213483 3.932 3.213 2.129 0.2283 0.0821 -0.0440 18970TIP3 H113484 3.989 3.136 2.130 1.2086 0.7961 -0.3913 18970TIP3 H213485 3.915 3.232 2.221 0.4589 -0.1977 0.0571 18971TIP3 OH213486 8.253 9.403 3.503 0.1821 -0.4866 -0.0441 18971TIP3 H113487 8.188 9.473 3.494 -0.1626 -1.0060 -1.9602 18971TIP3 H213488 8.333 9.440 3.464 0.3966 -0.6932 0.1936 18972TIP3 OH213489 0.505 11.273 9.173 -0.1144 -0.0269 -0.0785 18972TIP3 H113490 0.414 11.245 9.164 -0.2488 0.8175 -1.9750 18972TIP3 H213491 0.512 11.350 9.116 2.5486 -1.9346 -2.6445 18973TIP3 OH213492 10.098 1.838 9.385 -0.1739 0.2287 -0.8875 18973TIP3 H113493 10.137 1.846 9.298 -0.4241 0.1187 -1.0105 18973TIP3 H213494 10.170 1.809 9.441 -0.1268 -0.1901 -1.1578 18974TIP3 OH213495 9.040 6.757 0.063 0.4607 -0.0134 -0.2667 18974TIP3 H113496 8.980 6.822 0.026 -0.1766 -1.1653 -1.3414 18974TIP3 H213497 9.055 6.786 0.153 -0.9038 0.8536 -0.2968 18975TIP3 OH213498 2.014 3.864 2.125 -0.2625 -0.0453 0.0922 18975TIP3 H113499 1.931 3.886 2.167 -1.3275 -0.0511 -1.8894 18975TIP3 H213500 2.015 3.768 2.124 -1.5264 -0.0929 -2.1624 18976TIP3 OH213501 8.681 6.302 1.442 -0.2904 0.3474 -0.0062 18976TIP3 H113502 8.670 6.395 1.458 1.4242 0.5217 0.3917 18976TIP3 H213503 8.631 6.285 1.362 -0.3289 1.6860 -0.2855 18977TIP3 OH213504 6.126 6.065 10.141 -0.5525 -0.4450 0.6511 18977TIP3 H113505 6.152 6.139 10.087 -0.6265 0.1539 1.4179 18977TIP3 H213506 6.101 5.997 10.078 1.6504 -0.6339 -0.0933 18978TIP3 OH213507 6.015 8.896 10.744 0.2751 0.0402 0.4644 18978TIP3 H113508 5.974 8.811 10.726 1.5450 -0.5802 0.3471 18978TIP3 H213509 6.105 8.874 10.769 0.8919 1.3951 -0.4282 18979TIP3 OH213510 9.043 4.392 12.315 0.2878 0.1420 0.1932 18979TIP3 H113511 9.008 4.340 12.387 -0.3582 0.0392 -0.1881 18979TIP3 H213512 9.031 4.483 12.342 -1.1371 0.1297 -0.3170 18980TIP3 OH213513 7.360 4.440 10.843 0.1675 -0.0294 -0.3225 18980TIP3 H113514 7.363 4.536 10.837 -0.6315 0.1921 1.9631 18980TIP3 H213515 7.406 4.410 10.764 1.2737 2.2216 -0.6156 18981TIP3 OH213516 0.747 0.454 12.194 0.4685 -0.0130 -0.3330 18981TIP3 H113517 0.740 0.387 12.126 -0.4736 -0.8295 0.5257 18981TIP3 H213518 0.657 0.472 12.219 0.7981 -1.6106 2.4453 18982TIP3 OH213519 8.078 1.029 1.351 -0.5655 -0.0019 -0.1861 18982TIP3 H113520 8.082 1.000 1.260 1.3109 0.5566 -0.3228 18982TIP3 H213521 8.006 1.092 1.352 0.5391 1.4013 -1.7666 18983TIP3 OH213522 5.332 4.517 2.169 -0.0834 -0.1587 -0.2652 18983TIP3 H113523 5.265 4.577 2.203 0.9652 0.1496 1.3652 18983TIP3 H213524 5.317 4.435 2.217 0.9610 0.0454 0.4350 18984TIP3 OH213525 6.318 7.504 11.247 0.5034 0.3822 -0.1840 18984TIP3 H113526 6.260 7.549 11.186 -0.7514 -1.7155 -0.6406 18984TIP3 H213527 6.401 7.496 11.200 0.1513 0.5418 -0.8505 18985TIP3 OH213528 10.222 2.415 2.838 -0.1626 0.0542 -0.0599 18985TIP3 H113529 10.250 2.389 2.925 -0.1510 -0.3352 -0.1773 18985TIP3 H213530 10.302 2.413 2.785 -0.6026 -2.7552 -0.8156 18986TIP3 OH213531 5.480 3.700 2.736 0.0801 0.6292 -0.3442 18986TIP3 H113532 5.573 3.684 2.720 0.2938 1.1972 0.2559 18986TIP3 H213533 5.452 3.757 2.665 -0.2599 -0.9380 -1.5155 18987TIP3 OH213534 3.582 5.866 2.969 -0.3052 0.3535 0.2887 18987TIP3 H113535 3.509 5.854 3.029 0.7500 -1.2619 1.3469 18987TIP3 H213536 3.619 5.952 2.992 -1.7748 1.1536 -0.2202 18988TIP3 OH213537 3.084 4.583 9.108 0.1976 -0.2757 0.2094 18988TIP3 H113538 3.152 4.531 9.066 -0.0734 -0.2701 -0.2473 18988TIP3 H213539 3.107 4.674 9.089 0.8149 -0.2044 1.2282 18989TIP3 OH213540 2.213 6.040 12.287 -0.0066 -0.2172 0.2353 18989TIP3 H113541 2.218 6.136 12.290 1.0568 -0.2531 0.1194 18989TIP3 H213542 2.300 6.011 12.314 -0.4817 -1.1732 0.7859 18990TIP3 OH213543 4.982 4.487 13.351 -0.4850 -0.2835 -0.2923 18990TIP3 H113544 4.970 4.453 13.440 -0.6830 -0.2562 -0.3076 18990TIP3 H213545 4.899 4.532 13.332 -0.0809 0.5432 -0.1234 18991TIP3 OH213546 5.763 2.202 12.551 0.2092 0.3525 -0.0774 18991TIP3 H113547 5.771 2.117 12.594 -1.3477 0.4233 0.4173 18991TIP3 H213548 5.782 2.184 12.459 -0.6298 -0.6440 -0.0700 18992TIP3 OH213549 10.546 0.143 11.974 0.6587 -0.4739 -0.4413 18992TIP3 H113550 10.469 0.160 11.920 0.0168 1.9819 1.1108 18992TIP3 H213551 10.511 0.121 12.060 1.5601 2.2243 0.7234 18993TIP3 OH213552 9.786 0.663 0.900 0.0968 0.2200 0.1172 18993TIP3 H113553 9.847 0.626 0.964 -0.2597 0.6752 0.7305 18993TIP3 H213554 9.709 0.687 0.951 0.0495 1.1739 -0.3787 18994TIP3 OH213555 4.685 8.715 10.537 -0.5746 -0.1271 -0.0377 18994TIP3 H113556 4.700 8.748 10.625 -1.4359 -0.4756 0.2534 18994TIP3 H213557 4.685 8.793 10.482 1.8420 -0.0625 -0.0394 18995TIP3 OH213558 11.136 2.001 2.283 0.3834 0.3730 -0.1787 18995TIP3 H113559 11.108 1.972 2.196 0.8238 -1.9111 0.3619 18995TIP3 H213560 11.206 2.064 2.267 0.3134 0.1286 -1.4922 18996TIP3 OH213561 10.412 5.846 5.252 0.8041 -0.6285 0.7981 18996TIP3 H113562 10.473 5.786 5.209 2.2361 0.1143 1.7226 18996TIP3 H213563 10.458 5.930 5.253 -0.6161 0.1878 0.7184 18997TIP3 OH213564 9.166 1.429 11.441 -0.1055 -0.7949 -0.3774 18997TIP3 H113565 9.098 1.482 11.481 -0.6810 -0.1501 -2.1460 18997TIP3 H213566 9.179 1.357 11.503 -1.8536 -0.5385 0.3429 18998TIP3 OH213567 2.974 1.502 1.518 -0.1247 -0.7990 0.8537 18998TIP3 H113568 3.010 1.531 1.601 2.0147 -1.6968 0.3146 18998TIP3 H213569 2.921 1.425 1.540 -0.2084 -0.5701 1.4643 18999TIP3 OH213570 0.065 0.894 13.421 -0.3039 -0.1052 0.8020 18999TIP3 H113571 -0.009 0.955 13.432 -0.7039 -0.3218 -0.4524 18999TIP3 H213572 0.138 0.950 13.393 -0.7385 -0.1886 -0.6008 19000TIP3 OH213573 2.658 7.210 3.880 -0.1818 0.3914 0.7097 19000TIP3 H113574 2.698 7.189 3.965 -0.0328 0.3523 0.6305 19000TIP3 H213575 2.645 7.125 3.838 1.5569 0.5027 -0.1255 19001TIP3 OH213576 7.504 2.054 12.221 -0.4756 0.3132 -0.4665 19001TIP3 H113577 7.479 2.072 12.130 -0.8017 0.9561 -0.2564 19001TIP3 H213578 7.489 1.961 12.232 -1.5212 0.4376 -0.7420 19002TIP3 OH213579 3.217 4.442 3.954 0.8684 1.1912 -0.5763 19002TIP3 H113580 3.220 4.346 3.953 -1.3151 1.0756 -0.9978 19002TIP3 H213581 3.307 4.468 3.974 1.6316 -0.9228 -0.9392 19003TIP3 OH213582 5.467 2.839 11.973 -0.1165 1.0157 -0.7295 19003TIP3 H113583 5.459 2.931 11.999 -0.7593 0.2455 2.2352 19003TIP3 H213584 5.561 2.827 11.957 0.4366 1.6185 1.6212 19004TIP3 OH213585 9.679 2.185 11.983 -0.5855 0.0299 -0.2876 19004TIP3 H113586 9.717 2.259 12.030 1.6373 -1.1987 0.0199 19004TIP3 H213587 9.723 2.186 11.898 -0.2328 -1.1194 -0.1391 19005TIP3 OH213588 2.717 8.943 2.934 -0.0275 -0.5480 0.4620 19005TIP3 H113589 2.785 9.002 2.967 1.0989 -0.5104 -1.7713 19005TIP3 H213590 2.757 8.857 2.937 -1.0117 -0.9867 1.9722 19006TIP3 OH213591 8.467 0.447 0.852 0.0933 0.0718 1.0547 19006TIP3 H113592 8.506 0.532 0.828 1.4022 -0.5813 0.7948 19006TIP3 H213593 8.380 0.449 0.813 0.4191 0.9713 0.3426 19007TIP3 OH213594 9.965 5.777 12.669 -0.7479 -0.2211 0.0774 19007TIP3 H113595 9.929 5.806 12.752 -0.8828 -0.9777 0.2934 19007TIP3 H213596 9.948 5.849 12.608 0.4008 0.8398 0.9705 19008TIP3 OH213597 4.179 1.877 12.672 0.4645 0.1518 0.5392 19008TIP3 H113598 4.131 1.852 12.752 0.0123 0.7385 0.4520 19008TIP3 H213599 4.158 1.969 12.659 -0.3742 -0.2162 -0.9003 19009TIP3 OH213600 11.534 10.910 5.133 -0.3054 -0.1760 -0.3728 19009TIP3 H113601 11.558 10.967 5.060 -0.7729 -0.6517 -0.9072 19009TIP3 H213602 11.460 10.953 5.175 -0.7878 -0.4846 -0.9007 19010TIP3 OH213603 6.192 1.934 12.670 -0.5098 -0.0688 0.0519 19010TIP3 H113604 6.160 2.016 12.633 2.8810 0.5909 -1.9088 19010TIP3 H213605 6.168 1.868 12.605 0.6948 0.2106 -0.7284 19011TIP3 OH213606 6.891 11.555 3.379 0.6344 0.4616 0.3955 19011TIP3 H113607 6.924 11.614 3.447 -0.3768 1.4718 0.0418 19011TIP3 H213608 6.882 11.611 3.302 -1.6201 0.2073 0.4119 19012TIP3 OH213609 5.798 3.928 0.662 0.1345 0.1201 -0.9376 19012TIP3 H113610 5.782 3.848 0.711 1.1421 1.1325 1.1694 19012TIP3 H213611 5.893 3.930 0.650 0.4182 1.9871 0.9850 19013TIP3 OH213612 8.583 10.533 8.713 -0.1154 0.2880 0.2270 19013TIP3 H113613 8.495 10.512 8.745 -0.0898 -0.0114 0.0964 19013TIP3 H213614 8.569 10.602 8.648 -0.1629 0.9510 0.9154 19014TIP3 OH213615 4.026 10.390 0.537 0.0609 -0.2578 0.0521 19014TIP3 H113616 4.014 10.444 0.459 -0.0422 -1.0677 -0.5025 19014TIP3 H213617 4.027 10.300 0.505 1.8852 -0.5428 0.7373 19015TIP3 OH213618 0.566 8.695 13.466 0.1103 0.1035 -0.5072 19015TIP3 H113619 0.626 8.760 13.501 -0.7834 1.5681 -1.6031 19015TIP3 H213620 0.516 8.741 13.398 -3.3354 -0.5438 1.3333 19016TIP3 OH213621 3.647 8.891 11.979 0.2782 0.2558 0.4426 19016TIP3 H113622 3.689 8.962 11.931 -0.3038 1.5551 1.7688 19016TIP3 H213623 3.562 8.879 11.935 1.7824 -2.2779 -2.1498 19017TIP3 OH213624 10.758 1.789 3.360 -0.1175 -0.7182 0.0750 19017TIP3 H113625 10.804 1.734 3.296 -2.2810 0.5238 -2.7512 19017TIP3 H213626 10.686 1.734 3.391 -0.6807 -0.4060 -0.6708 19018TIP3 OH213627 9.971 10.608 3.012 -0.2202 -0.1147 0.0832 19018TIP3 H113628 10.032 10.536 2.998 0.5170 0.6950 -0.9585 19018TIP3 H213629 9.982 10.632 3.105 -0.5482 -1.3736 0.4675 19019TIP3 OH213630 5.478 8.112 10.187 0.3115 -0.3121 -0.0556 19019TIP3 H113631 5.409 8.145 10.244 0.7412 -0.2769 0.4462 19019TIP3 H213632 5.461 8.018 10.182 0.8289 -0.4684 0.9088 19020TIP3 OH213633 6.875 0.559 11.485 0.5023 0.0422 -0.2617 19020TIP3 H113634 6.884 0.591 11.396 0.6966 1.2734 0.1753 19020TIP3 H213635 6.961 0.573 11.525 1.0112 -2.2894 -0.3963 19021TIP3 OH213636 7.514 5.786 9.461 0.9109 -0.7767 0.1307 19021TIP3 H113637 7.608 5.799 9.446 1.2492 -2.3622 0.6604 19021TIP3 H213638 7.482 5.872 9.489 2.4246 -0.4438 0.9662 19022TIP3 OH213639 1.198 1.509 3.764 0.0733 0.0719 -0.1146 19022TIP3 H113640 1.112 1.495 3.723 -1.2634 -1.4240 2.8791 19022TIP3 H213641 1.241 1.424 3.757 1.0172 0.5991 -0.8801 19023TIP3 OH213642 2.294 9.719 9.975 -0.5859 -0.8252 0.6641 19023TIP3 H113643 2.388 9.702 9.981 -0.3701 0.2936 0.6528 19023TIP3 H213644 2.284 9.810 10.003 -1.5448 -0.6035 -0.3194 19024TIP3 OH213645 7.398 5.770 3.589 -0.3038 0.2541 0.8875 19024TIP3 H113646 7.357 5.724 3.663 -2.1716 0.0290 -0.2196 19024TIP3 H213647 7.463 5.708 3.556 -3.7541 -2.5360 -1.5019 19025TIP3 OH213648 2.769 4.852 11.687 0.6221 0.2007 0.3568 19025TIP3 H113649 2.856 4.891 11.702 1.0060 -0.8800 1.0896 19025TIP3 H213650 2.747 4.811 11.770 -0.1693 -0.3674 -0.1208 19026TIP3 OH213651 2.350 4.607 2.626 0.0404 0.2221 -0.2903 19026TIP3 H113652 2.297 4.676 2.666 -0.0914 -0.8078 1.3847 19026TIP3 H213653 2.289 4.560 2.569 -0.3068 0.4065 -0.0740 19027TIP3 OH213654 5.092 5.182 12.576 0.5467 0.2285 0.0806 19027TIP3 H113655 5.118 5.153 12.489 -1.4287 -0.5797 -0.2854 19027TIP3 H213656 5.000 5.205 12.567 0.3219 0.1918 1.9428 19028TIP3 OH213657 7.018 3.736 13.551 1.2430 -0.2603 0.1544 19028TIP3 H113658 7.095 3.784 13.581 0.2842 0.2069 1.9824 19028TIP3 H213659 7.018 3.656 13.602 1.3540 -1.0000 -0.9773 19029TIP3 OH213660 0.236 3.460 2.577 0.1217 0.3115 0.2313 19029TIP3 H113661 0.187 3.537 2.546 0.5379 1.4836 2.2446 19029TIP3 H213662 0.168 3.394 2.593 -0.2185 0.1143 -1.7605 19030TIP3 OH213663 6.632 8.614 13.593 -0.1805 0.4246 -0.0506 19030TIP3 H113664 6.638 8.551 13.521 -0.9297 -0.7623 0.8864 19030TIP3 H213665 6.540 8.641 13.593 0.0743 1.3116 -0.2624 19031TIP3 OH213666 3.536 11.587 0.166 -0.3395 0.2757 -0.1881 19031TIP3 H113667 3.610 11.551 0.216 -1.1563 0.9352 1.5874 19031TIP3 H213668 3.576 11.621 0.085 1.2784 0.4330 0.6275 19032TIP3 OH213669 1.014 10.603 1.221 0.1784 0.5451 -0.0076 19032TIP3 H113670 1.057 10.520 1.202 0.8877 0.7858 0.4785 19032TIP3 H213671 1.003 10.645 1.136 0.8801 0.4577 -0.1509 19033TIP3 OH213672 2.605 2.098 2.721 0.4761 0.2755 0.4988 19033TIP3 H113673 2.684 2.051 2.750 0.4809 1.1291 1.9334 19033TIP3 H213674 2.602 2.176 2.776 -1.6776 -0.0021 0.8386 19034TIP3 OH213675 8.908 4.078 11.518 0.9536 -0.4994 0.1160 19034TIP3 H113676 8.816 4.097 11.537 0.6074 -2.8291 1.0653 19034TIP3 H213677 8.941 4.158 11.476 -0.8826 1.2375 1.7884 19035TIP3 OH213678 7.745 7.028 2.209 -0.2789 -0.0984 0.7072 19035TIP3 H113679 7.747 6.933 2.195 2.5456 0.0505 -0.5129 19035TIP3 H213680 7.828 7.047 2.253 0.5804 2.1041 -1.6190 19036TIP3 OH213681 9.294 9.967 12.869 -0.5639 0.2556 -0.2922 19036TIP3 H113682 9.299 9.953 12.774 0.3054 1.5524 -0.4542 19036TIP3 H213683 9.270 10.059 12.879 1.5567 0.7571 0.7269 19037TIP3 OH213684 3.867 0.276 12.494 -0.6842 0.0722 -0.1718 19037TIP3 H113685 3.938 0.330 12.457 0.0785 -1.9252 -1.8654 19037TIP3 H213686 3.787 0.317 12.462 -0.2174 1.2893 0.1796 19038TIP3 OH213687 7.709 2.979 2.062 -0.1402 -0.1783 0.7188 19038TIP3 H113688 7.655 3.007 2.136 -0.4059 -0.3693 0.6025 19038TIP3 H213689 7.646 2.940 2.001 -0.2565 2.0625 -0.6704 19039TIP3 OH213690 7.848 1.792 3.605 0.0640 -0.3687 -0.3435 19039TIP3 H113691 7.785 1.862 3.592 -1.4858 -1.9042 -1.6228 19039TIP3 H213692 7.908 1.825 3.672 -1.7051 1.4102 0.4470 19040TIP3 OH213693 3.831 2.982 10.933 0.7390 0.3785 0.1111 19040TIP3 H113694 3.886 2.973 10.855 1.3616 1.3516 0.4175 19040TIP3 H213695 3.850 3.070 10.966 -0.0032 0.2273 0.9903 19041TIP3 OH213696 0.400 3.277 1.332 -0.7704 0.3118 -0.1863 19041TIP3 H113697 0.309 3.255 1.352 -0.7250 -0.5660 -0.8812 19041TIP3 H213698 0.417 3.235 1.247 0.1917 0.7213 -0.2142 19042TIP3 OH213699 1.113 4.807 2.282 -0.3327 -0.3242 -0.1445 19042TIP3 H113700 1.181 4.840 2.224 -0.0949 1.0301 0.8419 19042TIP3 H213701 1.046 4.876 2.282 -2.2574 -2.0647 -1.8976 19043TIP3 OH213702 11.030 3.295 8.597 0.3573 -0.3743 0.0345 19043TIP3 H113703 11.012 3.388 8.616 -0.4005 -0.3428 -0.8085 19043TIP3 H213704 11.122 3.294 8.571 -0.2109 0.5299 -2.2278 19044TIP3 OH213705 6.866 10.247 1.016 -0.1000 0.2225 -0.4138 19044TIP3 H113706 6.829 10.334 1.032 1.2450 0.7058 0.2180 19044TIP3 H213707 6.795 10.186 1.038 -0.6251 1.1132 0.4495 19045TIP3 OH213708 2.921 1.924 8.107 0.4487 -0.1177 0.0608 19045TIP3 H113709 2.834 1.893 8.131 0.8961 -0.7446 0.9187 19045TIP3 H213710 2.941 1.991 8.173 1.7180 -1.9033 1.6027 19046TIP3 OH213711 11.433 4.558 1.101 -0.6563 0.4886 0.4563 19046TIP3 H113712 11.511 4.613 1.111 -0.4330 0.4175 -0.6904 19046TIP3 H213713 11.409 4.533 1.190 -0.6078 2.2185 0.9919 19047TIP3 OH213714 11.560 10.372 1.989 -0.1607 0.0483 0.1122 19047TIP3 H113715 11.594 10.384 2.078 0.5372 1.4566 -0.3259 19047TIP3 H213716 11.638 10.358 1.935 -0.2868 2.3413 -0.7533 19048TIP3 OH213717 6.359 8.191 3.143 0.0944 -0.1789 0.0567 19048TIP3 H113718 6.405 8.247 3.206 -0.0956 0.2652 -0.1939 19048TIP3 H213719 6.317 8.124 3.197 -1.6849 1.3028 0.6321 19049TIP3 OH213720 5.811 5.181 0.499 -0.2816 -0.2173 -0.5129 19049TIP3 H113721 5.843 5.192 0.410 0.5670 -0.1430 -0.2012 19049TIP3 H213722 5.728 5.133 0.488 0.4441 -1.3428 -1.2632 19050TIP3 OH213723 5.184 0.231 0.578 -0.3699 0.4759 0.7380 19050TIP3 H113724 5.280 0.237 0.581 -0.3506 -0.0902 1.6358 19050TIP3 H213725 5.166 0.142 0.549 -0.6385 0.9138 -0.4870 19051TIP3 OH213726 6.034 7.985 3.759 -0.4312 -0.8222 0.3948 19051TIP3 H113727 5.944 8.013 3.776 -0.4485 -1.7371 2.1198 19051TIP3 H213728 6.041 7.901 3.805 1.6571 -0.1845 1.3626 19052TIP3 OH213729 3.962 0.916 1.492 0.1058 0.2737 -0.0870 19052TIP3 H113730 3.946 0.945 1.582 1.7007 1.1337 -0.0528 19052TIP3 H213731 3.948 0.821 1.495 -4.4784 0.6943 -0.0333 19053TIP3 OH213732 4.901 7.214 13.201 -0.1596 -0.5404 0.2397 19053TIP3 H113733 4.959 7.276 13.246 -0.6392 -1.6239 2.5212 19053TIP3 H213734 4.942 7.129 13.215 -0.9147 -1.0324 -0.4843 19054TIP3 OH213735 9.165 7.113 3.970 -0.5736 -0.0377 0.1308 19054TIP3 H113736 9.188 7.132 4.060 -0.7659 -2.3876 0.7441 19054TIP3 H213737 9.192 7.022 3.957 -2.8684 -0.5754 -1.3775 19055TIP3 OH213738 2.951 0.476 3.975 -0.1226 -0.4208 0.0719 19055TIP3 H113739 2.980 0.565 3.957 -2.4002 0.0279 -1.8088 19055TIP3 H213740 3.024 0.436 4.022 1.8296 1.7701 -0.9205 19056TIP3 OH213741 5.550 7.904 10.507 -0.0501 -0.0576 0.2486 19056TIP3 H113742 5.637 7.928 10.476 -0.8373 -0.8425 -2.9561 19056TIP3 H213743 5.542 7.811 10.487 -1.6247 0.0027 0.4512 19057TIP3 OH213744 2.343 6.231 10.205 -0.2842 -0.3775 -0.1276 19057TIP3 H113745 2.348 6.326 10.213 1.1664 -0.4909 0.7211 19057TIP3 H213746 2.430 6.206 10.172 -1.2403 -1.2762 -2.1774 19058TIP3 OH213747 3.497 10.790 1.535 -0.2200 -0.1495 -0.3720 19058TIP3 H113748 3.509 10.884 1.521 -1.4886 0.4168 1.8269 19058TIP3 H213749 3.434 10.764 1.468 -0.2300 0.6872 -0.7049 19059TIP3 OH213750 4.923 4.364 1.177 0.0681 0.3714 -0.6475 19059TIP3 H113751 4.900 4.271 1.184 -0.4380 0.6199 2.2088 19059TIP3 H213752 4.844 4.405 1.142 0.6836 -0.3154 -3.0951 19060TIP3 OH213753 5.781 6.665 4.212 -0.7976 0.2796 -0.3536 19060TIP3 H113754 5.817 6.667 4.300 -3.0900 0.2939 0.6592 19060TIP3 H213755 5.739 6.580 4.204 3.2146 -1.7919 -3.2388 19061TIP3 OH213756 5.181 1.563 3.248 -0.5861 0.4738 0.0801 19061TIP3 H113757 5.264 1.584 3.291 -0.2211 0.5020 -0.6268 19061TIP3 H213758 5.203 1.494 3.185 -1.2587 -0.1144 0.4714 19062TIP3 OH213759 6.122 6.100 1.102 0.1908 -0.4744 0.4465 19062TIP3 H113760 6.103 6.009 1.079 0.5155 -0.1295 -1.3987 19062TIP3 H213761 6.129 6.100 1.197 -1.9269 -1.9451 0.6769 19063TIP3 OH213762 4.066 1.528 11.257 -0.1785 0.1264 -0.3466 19063TIP3 H113763 4.155 1.555 11.233 -0.2813 0.3721 -0.4485 19063TIP3 H213764 4.064 1.434 11.239 0.5929 -0.2310 1.2071 19064TIP3 OH213765 0.753 4.113 11.098 0.0828 0.7155 -0.3154 19064TIP3 H113766 0.682 4.172 11.125 0.6309 0.5905 1.5098 19064TIP3 H213767 0.784 4.151 11.015 -0.1786 2.4883 0.3400 19065TIP3 OH213768 3.851 1.420 4.441 0.0719 -0.5443 -0.2749 19065TIP3 H113769 3.767 1.396 4.479 0.6129 -0.4626 1.0265 19065TIP3 H213770 3.892 1.477 4.506 0.1547 1.3498 -1.9060 19066TIP3 OH213771 8.567 3.438 2.059 0.4544 0.3794 -0.2497 19066TIP3 H113772 8.551 3.475 1.972 0.4384 -1.5491 -1.1190 19066TIP3 H213773 8.481 3.442 2.102 0.2754 0.6383 -0.6230 19067TIP3 OH213774 2.274 8.985 1.010 -0.0315 -0.1667 -0.4597 19067TIP3 H113775 2.348 8.986 1.069 -0.7876 0.4854 0.5101 19067TIP3 H213776 2.284 8.904 0.960 1.9123 0.4315 -1.1326 19068TIP3 OH213777 3.717 4.037 11.362 0.0172 -0.1441 -0.1399 19068TIP3 H113778 3.809 4.060 11.346 -0.1499 -0.1514 -1.1659 19068TIP3 H213779 3.712 3.945 11.336 -0.0988 -0.3887 0.7147 19069TIP3 OH213780 5.673 7.900 9.475 -0.3907 -0.3182 -0.4503 19069TIP3 H113781 5.658 7.930 9.385 -0.6193 -0.5432 -0.4877 19069TIP3 H213782 5.654 7.806 9.472 -0.6566 -0.2765 -0.1101 19070TIP3 OH213783 2.221 4.942 11.690 0.5154 -0.3312 -0.0054 19070TIP3 H113784 2.192 5.016 11.743 0.4716 -1.2917 1.3498 19070TIP3 H213785 2.166 4.946 11.611 -1.0885 -0.2364 1.0658 19071TIP3 OH213786 3.393 3.145 9.683 0.0822 0.5565 0.1430 19071TIP3 H113787 3.364 3.154 9.592 0.3230 0.2398 0.0317 19071TIP3 H213788 3.419 3.234 9.708 -0.5989 0.7677 0.1188 19072TIP3 OH213789 1.180 0.109 3.125 0.8450 0.3480 0.5737 19072TIP3 H113790 1.247 0.042 3.111 0.5451 0.1111 0.2491 19072TIP3 H213791 1.228 0.183 3.162 1.1558 -0.1072 1.1142 19073TIP3 OH213792 3.496 0.977 11.938 -0.1346 -0.1038 0.0812 19073TIP3 H113793 3.441 1.029 11.881 3.2000 3.4844 -0.2896 19073TIP3 H213794 3.544 0.919 11.879 0.2559 0.5859 -0.2950 19074TIP3 OH213795 5.395 3.795 0.043 -0.0185 -0.3015 0.6042 19074TIP3 H113796 5.486 3.825 0.032 0.7991 -2.0490 1.9895 19074TIP3 H213797 5.385 3.727 -0.024 -0.1624 -0.3578 0.6835 19075TIP3 OH213798 4.588 3.890 12.810 -0.0705 -0.4578 0.0578 19075TIP3 H113799 4.656 3.925 12.753 -1.2749 1.7544 -0.1494 19075TIP3 H213800 4.540 3.828 12.755 -3.3635 4.0211 -2.8649 19076TIP3 OH213801 6.103 2.078 1.620 0.0357 -0.3437 0.0723 19076TIP3 H113802 6.085 2.161 1.575 -0.0311 -0.8061 -0.7614 19076TIP3 H213803 6.029 2.067 1.679 -0.2606 -0.1063 -0.2475 19077TIP3 OH213804 4.825 4.971 13.293 -0.0943 0.2544 -0.0838 19077TIP3 H113805 4.888 4.984 13.222 1.8614 0.7974 1.6582 19077TIP3 H213806 4.873 4.920 13.358 -1.6339 0.2814 1.1287 19078TIP3 OH213807 9.667 7.921 11.677 0.0466 0.1910 -0.2053 19078TIP3 H113808 9.650 7.850 11.615 -4.2171 0.6157 0.1503 19078TIP3 H213809 9.716 7.880 11.748 -0.1854 -1.7876 -1.1209 19079TIP3 OH213810 8.144 8.024 12.086 0.0757 0.2273 -0.2964 19079TIP3 H113811 8.118 7.960 12.153 1.9034 -1.1802 -0.8439 19079TIP3 H213812 8.113 7.986 12.004 1.1759 -0.0063 -0.6235 19080TIP3 OH213813 3.064 8.626 4.392 -0.0298 -0.2034 -0.0661 19080TIP3 H113814 3.101 8.712 4.412 -2.3382 0.5103 1.4630 19080TIP3 H213815 3.069 8.620 4.296 1.7014 0.8692 -0.0861 19081TIP3 OH213816 3.892 0.819 2.120 0.0452 0.2111 -0.4064 19081TIP3 H113817 3.856 0.907 2.129 2.4767 1.1560 0.9314 19081TIP3 H213818 3.889 0.782 2.208 1.0416 -0.1651 -0.5096 19082TIP3 OH213819 2.489 3.913 0.346 -0.0608 -0.3874 -0.0626 19082TIP3 H113820 2.441 3.966 0.410 -0.4138 -0.4718 -0.2548 19082TIP3 H213821 2.565 3.965 0.324 0.0513 -0.3466 0.4117 19083TIP3 OH213822 5.442 3.574 3.499 -0.0148 -0.2917 0.4964 19083TIP3 H113823 5.513 3.622 3.457 -0.9367 -2.2127 -3.8374 19083TIP3 H213824 5.482 3.491 3.526 0.1537 0.1491 1.6308 19084TIP3 OH213825 6.583 1.435 10.779 -0.6036 -0.3711 0.4952 19084TIP3 H113826 6.598 1.518 10.734 2.0845 -0.2179 1.4956 19084TIP3 H213827 6.518 1.455 10.846 -0.3245 0.8160 0.4230 19085TIP3 OH213828 2.777 8.967 11.289 -0.4440 0.2055 -0.1153 19085TIP3 H113829 2.708 8.912 11.253 0.0720 0.4967 -1.6201 19085TIP3 H213830 2.739 9.054 11.294 -0.0957 0.4433 -1.3057 19086TIP3 OH213831 8.559 1.479 13.525 -0.5268 -0.2518 0.0745 19086TIP3 H113832 8.586 1.536 13.453 -0.2154 -1.2898 -0.6569 19086TIP3 H213833 8.494 1.529 13.572 -1.6790 -0.0112 -1.6775 19087TIP3 OH213834 9.269 10.010 9.832 0.2611 0.3561 0.0817 19087TIP3 H113835 9.242 9.924 9.863 1.1140 -0.2204 -0.7096 19087TIP3 H213836 9.297 9.995 9.741 -1.2365 1.7809 -0.6757 19088TIP3 OH213837 9.174 3.480 13.256 -0.0774 -0.4030 -0.2558 19088TIP3 H113838 9.151 3.454 13.166 2.3580 -0.6974 -0.8651 19088TIP3 H213839 9.142 3.570 13.263 -3.4417 -1.4896 -0.1324 19089TIP3 OH213840 0.683 9.781 0.953 -0.7650 0.4310 -1.0104 19089TIP3 H113841 0.639 9.697 0.968 1.0743 -0.3938 0.1032 19089TIP3 H213842 0.727 9.770 0.869 -1.6546 0.8225 -1.5437 19090TIP3 OH213843 10.483 4.932 10.800 0.0788 -0.5204 0.1992 19090TIP3 H113844 10.527 4.855 10.764 0.8717 -0.5988 1.3051 19090TIP3 H213845 10.503 4.930 10.893 0.0007 0.9478 0.2693 19091TIP3 OH213846 6.471 1.213 3.109 -0.5058 0.4278 -0.1281 19091TIP3 H113847 6.410 1.265 3.057 -0.3635 2.4090 1.5632 19091TIP3 H213848 6.555 1.258 3.100 0.6451 -1.8458 -1.8336 19092TIP3 OH213849 3.299 2.213 10.567 0.6027 -0.2262 -0.9783 19092TIP3 H113850 3.351 2.227 10.487 2.5518 -1.4928 -0.0333 19092TIP3 H213851 3.341 2.137 10.608 -1.2021 -0.4268 0.5759 19093TIP3 OH213852 1.367 7.737 3.368 1.0074 -0.0642 1.2435 19093TIP3 H113853 1.455 7.729 3.405 1.1594 -0.6797 0.7532 19093TIP3 H213854 1.378 7.716 3.275 0.3058 -0.3741 1.2287 19094TIP3 OH213855 8.751 4.915 9.294 -0.5231 -0.1315 -0.2310 19094TIP3 H113856 8.679 4.952 9.344 -0.7395 -1.4157 0.4583 19094TIP3 H213857 8.830 4.942 9.342 -0.7067 -0.9617 0.5705 19095TIP3 OH213858 2.488 8.098 13.102 -0.3906 -0.0184 0.6855 19095TIP3 H113859 2.411 8.046 13.077 -0.2674 -0.1515 0.5840 19095TIP3 H213860 2.531 8.046 13.169 1.3026 -1.4434 -1.3823 19096TIP3 OH213861 6.659 9.212 1.270 0.1458 0.4538 0.6555 19096TIP3 H113862 6.609 9.132 1.253 0.6786 0.3965 -0.8237 19096TIP3 H213863 6.743 9.197 1.226 0.6056 1.4501 1.1567 19097TIP3 OH213864 4.325 2.905 8.799 -0.2232 0.1385 0.2005 19097TIP3 H113865 4.233 2.880 8.789 -0.4656 0.4675 1.4602 19097TIP3 H213866 4.356 2.854 8.874 0.3393 0.8136 0.4348 19098TIP3 OH213867 4.014 10.003 3.884 -0.5521 -0.4051 0.3172 19098TIP3 H113868 3.921 10.004 3.862 -0.7019 0.9869 0.8736 19098TIP3 H213869 4.033 9.912 3.907 -2.2792 -0.3617 2.1773 19099TIP3 OH213870 4.711 2.470 9.759 -1.1203 -0.5781 0.0351 19099TIP3 H113871 4.745 2.529 9.693 -2.1539 0.3700 0.3261 19099TIP3 H213872 4.636 2.516 9.797 -0.6099 -1.1229 1.8079 19100TIP3 OH213873 5.889 11.210 1.859 0.6638 0.4494 0.2027 19100TIP3 H113874 5.913 11.162 1.938 1.2311 1.7147 0.8492 19100TIP3 H213875 5.965 11.200 1.801 0.0664 -0.8432 -0.3805 19101TIP3 OH213876 8.010 7.403 3.817 -0.3879 -0.1423 -0.0196 19101TIP3 H113877 8.094 7.422 3.776 -0.8531 -1.3479 -1.6154 19101TIP3 H213878 8.008 7.308 3.824 -2.3061 -0.2735 -1.6093 19102TIP3 OH213879 9.053 0.921 4.670 -0.4585 0.0593 -0.1249 19102TIP3 H113880 9.011 0.836 4.683 1.2029 -0.5399 2.1112 19102TIP3 H213881 9.137 0.899 4.629 -1.0102 0.9152 -1.7866 19103TIP3 OH213882 1.178 1.666 0.548 0.3939 -0.3333 -0.3841 19103TIP3 H113883 1.146 1.616 0.623 -0.1046 1.6248 0.7459 19103TIP3 H213884 1.129 1.630 0.473 1.3790 -2.7583 0.0485 19104TIP3 OH213885 2.447 4.422 10.890 -0.1123 -0.1735 -0.1428 19104TIP3 H113886 2.434 4.356 10.821 -0.3813 -0.0337 -0.2290 19104TIP3 H213887 2.362 4.465 10.898 0.0092 0.0348 0.0488 19105TIP3 OH213888 7.374 3.937 12.979 -0.5096 0.4403 0.1572 19105TIP3 H113889 7.327 3.858 12.953 1.9705 -1.0483 -0.1046 19105TIP3 H213890 7.352 3.948 13.072 1.0479 -2.0970 0.9093 19106TIP3 OH213891 8.929 9.542 11.187 -0.4512 -0.2957 -0.0243 19106TIP3 H113892 8.937 9.637 11.178 -0.6305 -0.2494 0.2889 19106TIP3 H213893 8.919 9.527 11.281 0.2344 -0.6794 -0.0103 19107TIP3 OH213894 8.142 3.703 12.286 0.0159 -0.4021 0.4129 19107TIP3 H113895 8.080 3.654 12.340 -1.3201 2.2745 1.5131 19107TIP3 H213896 8.178 3.770 12.345 1.4691 0.1742 -1.0508 19108TIP3 OH213897 5.330 9.196 12.696 0.1050 0.2616 0.0988 19108TIP3 H113898 5.320 9.291 12.702 -1.7932 0.0399 1.7319 19108TIP3 H213899 5.254 9.161 12.743 0.4930 -2.0827 -0.8543 19109TIP3 OH213900 8.680 9.041 11.009 0.2742 -0.7698 0.0877 19109TIP3 H113901 8.600 9.091 10.992 1.0771 -0.3245 -2.8606 19109TIP3 H213902 8.711 9.073 11.094 -2.0075 -0.1317 0.7518 19110TIP3 OH213903 4.265 9.914 10.487 0.2123 0.2457 0.2513 19110TIP3 H113904 4.290 9.889 10.397 0.1802 0.3296 0.2194 19110TIP3 H213905 4.288 9.838 10.540 0.0335 0.1146 0.1391 19111TIP3 OH213906 4.791 10.861 10.036 -0.0180 0.9338 -0.4706 19111TIP3 H113907 4.723 10.795 10.051 0.9072 0.2492 0.8900 19111TIP3 H213908 4.831 10.875 10.122 -0.6002 3.7700 -0.5756 19112TIP3 OH213909 0.666 2.294 1.212 0.1747 -0.2076 -0.3028 19112TIP3 H113910 0.609 2.288 1.136 -0.2562 1.7164 -0.1633 19112TIP3 H213911 0.745 2.246 1.186 0.1127 0.5657 -2.0314 19113TIP3 OH213912 6.141 8.123 1.766 -0.2025 -0.1446 0.2465 19113TIP3 H113913 6.139 8.090 1.677 0.8646 -0.0610 0.1802 19113TIP3 H213914 6.226 8.097 1.800 -0.4140 0.2130 1.0975 19114TIP3 OH213915 4.515 11.147 11.685 -0.6089 -0.7447 -0.0555 19114TIP3 H113916 4.447 11.079 11.681 1.8410 -3.5241 1.6222 19114TIP3 H213917 4.525 11.165 11.778 -1.4904 2.4601 -0.4539 19115TIP3 OH213918 4.296 0.759 11.389 0.0266 0.2729 -0.1156 19115TIP3 H113919 4.243 0.834 11.417 -0.6730 -0.4671 0.5965 19115TIP3 H213920 4.386 0.790 11.392 -0.2529 1.0697 0.2003 19116TIP3 OH213921 2.840 11.157 2.075 -0.0833 0.1063 -0.1962 19116TIP3 H113922 2.824 11.066 2.099 0.0764 -0.4237 -1.9194 19116TIP3 H213923 2.852 11.154 1.980 2.5901 1.5333 0.0029 19117TIP3 OH213924 1.975 11.541 13.444 -0.8119 -0.4760 -0.0487 19117TIP3 H113925 1.912 11.526 13.375 -0.7150 -1.7728 0.1275 19117TIP3 H213926 2.048 11.482 13.424 -0.9009 -1.0800 1.2870 19118TIP3 OH213927 3.868 1.012 4.075 -0.0452 -0.0326 0.1053 19118TIP3 H113928 3.863 0.940 4.012 -2.1946 0.0361 0.1195 19118TIP3 H213929 3.865 0.969 4.161 0.5799 0.0016 0.1527 19119TIP3 OH213930 5.323 2.800 12.240 -0.0800 -0.4878 0.1695 19119TIP3 H113931 5.266 2.875 12.254 1.4203 0.7539 0.0053 19119TIP3 H213932 5.335 2.796 12.145 0.3199 -0.5419 0.2178 19120TIP3 OH213933 6.850 2.630 9.536 0.0514 0.4819 0.6511 19120TIP3 H113934 6.771 2.672 9.500 0.8325 1.3735 -0.0841 19120TIP3 H213935 6.827 2.610 9.627 -1.4775 -0.4931 0.0935 19121TIP3 OH213936 0.624 4.385 4.938 -0.1799 -0.0134 -0.1407 19121TIP3 H113937 0.532 4.379 4.911 -0.1924 -1.0943 0.0994 19121TIP3 H213938 0.624 4.446 5.012 -0.5437 0.8020 -0.7935 19122TIP3 OH213939 10.851 0.973 3.411 -0.5742 -0.2452 -0.3914 19122TIP3 H113940 10.843 0.881 3.385 0.3485 -0.2632 -0.6642 19122TIP3 H213941 10.917 0.972 3.481 -0.6579 0.1928 -0.3030 19123TIP3 OH213942 9.383 1.828 9.019 -0.3594 -0.5544 -0.1308 19123TIP3 H113943 9.368 1.922 9.008 2.3022 -0.1069 -0.6678 19123TIP3 H213944 9.382 1.793 8.930 1.0291 -0.5627 -0.1679 19124TIP3 OH213945 9.112 0.568 11.907 -0.3834 0.0607 0.1467 19124TIP3 H113946 9.022 0.587 11.880 -0.4299 0.3662 0.5010 19124TIP3 H213947 9.121 0.612 11.992 -1.0061 -2.7943 1.8286 19125TIP3 OH213948 1.531 4.967 13.358 0.0754 0.2584 0.0440 19125TIP3 H113949 1.507 5.057 13.337 -0.5867 -0.0470 -0.5457 19125TIP3 H213950 1.620 4.957 13.324 -0.3932 0.2525 -1.2641 19126TIP3 OH213951 6.291 7.678 1.807 0.4560 -0.6508 -0.1483 19126TIP3 H113952 6.306 7.685 1.901 -1.3122 0.9215 0.0783 19126TIP3 H213953 6.195 7.674 1.799 0.5773 -0.7672 -1.8779 19127TIP3 OH213954 9.432 0.227 4.270 0.0763 -0.1819 0.4450 19127TIP3 H113955 9.511 0.216 4.323 1.1421 -0.1555 -1.0651 19127TIP3 H213956 9.377 0.287 4.321 -0.5223 -2.7874 3.1405 19128TIP3 OH213957 5.180 3.213 2.377 -0.5770 0.0630 -0.5638 19128TIP3 H113958 5.236 3.261 2.438 1.4198 -0.6836 -1.6949 19128TIP3 H213959 5.094 3.253 2.386 0.1624 1.3968 1.1397 19129TIP3 OH213960 8.142 1.375 11.507 0.3996 0.2568 0.0207 19129TIP3 H113961 8.156 1.325 11.588 3.5095 1.2741 0.2616 19129TIP3 H213962 8.115 1.462 11.536 -1.4654 -0.2073 -0.2318 19130TIP3 OH213963 10.220 5.106 0.863 -0.0254 0.2332 -0.4586 19130TIP3 H113964 10.283 5.166 0.824 -0.4359 0.4165 -0.8399 19130TIP3 H213965 10.153 5.093 0.796 0.6064 -1.5046 -0.8001 19131TIP3 OH213966 9.954 9.497 10.424 0.3512 0.1836 -0.2746 19131TIP3 H113967 9.912 9.464 10.344 0.5189 0.6239 -0.5487 19131TIP3 H213968 9.950 9.593 10.415 -0.8871 0.2756 0.8885 19132TIP3 OH213969 6.043 1.380 2.077 0.1544 0.5774 0.7461 19132TIP3 H113970 5.973 1.329 2.119 0.2255 1.1362 1.5592 19132TIP3 H213971 6.045 1.463 2.125 2.0227 0.2130 1.3769 19133TIP3 OH213972 8.221 4.549 0.243 -0.5361 0.6181 0.1404 19133TIP3 H113973 8.230 4.569 0.150 -1.4366 -0.3496 -0.1737 19133TIP3 H213974 8.270 4.467 0.254 -2.6252 -0.7176 -0.0654 19134TIP3 OH213975 7.942 4.966 1.712 -0.3758 0.0670 -0.6439 19134TIP3 H113976 8.026 4.977 1.756 -0.2141 -0.1309 -0.8968 19134TIP3 H213977 7.876 4.992 1.777 -0.1652 -0.6624 -0.1232 19135TIP3 OH213978 4.887 10.213 9.663 -0.7083 0.2102 0.3094 19135TIP3 H113979 4.972 10.257 9.666 -0.8349 0.6136 -1.4007 19135TIP3 H213980 4.906 10.124 9.635 -0.9209 0.5907 -1.1197 19136TIP3 OH213981 2.329 2.919 8.930 0.0358 -0.3188 0.1218 19136TIP3 H113982 2.246 2.914 8.883 -0.8492 -1.8754 1.7308 19136TIP3 H213983 2.376 2.992 8.889 -1.7555 0.0543 -1.3787 19137TIP3 OH213984 5.801 11.585 11.522 -0.2562 0.1941 0.0443 19137TIP3 H113985 5.819 11.573 11.615 -2.2926 -1.7175 0.2618 19137TIP3 H213986 5.761 11.671 11.516 0.9839 0.8544 0.7119 19138TIP3 OH213987 4.757 1.259 1.677 1.0797 -0.5929 -0.2998 19138TIP3 H113988 4.742 1.350 1.651 -1.2332 -0.2433 1.8624 19138TIP3 H213989 4.761 1.211 1.595 -0.2037 1.1511 -1.4508 19139TIP3 OH213990 7.946 0.922 12.238 -0.9972 0.5374 0.6696 19139TIP3 H113991 7.910 0.834 12.249 -0.9377 0.1969 -1.4429 19139TIP3 H213992 8.041 0.909 12.238 -0.9197 -0.0153 -2.9346 19140TIP3 OH213993 1.228 7.888 10.929 -0.6238 -0.4139 -0.2490 19140TIP3 H113994 1.243 7.910 11.021 2.6264 -1.0888 -0.5278 19140TIP3 H213995 1.222 7.793 10.928 0.5655 -0.5005 -0.8393 19141TIP3 OH213996 8.541 7.323 4.126 0.2762 -0.0828 0.1893 19141TIP3 H113997 8.551 7.273 4.207 1.9549 -0.6214 -0.3154 19141TIP3 H213998 8.457 7.294 4.090 1.3196 -2.8819 -0.2378 19142TIP3 OH213999 6.765 2.768 13.321 0.3711 -0.6360 -0.0991 19142TIP3 H114000 6.840 2.740 13.372 -0.9925 -0.6741 1.9819 19142TIP3 H214001 6.690 2.758 13.379 -1.1064 0.6115 -1.6528 19143TIP3 OH214002 6.029 9.686 0.939 -0.0333 0.2405 0.3701 19143TIP3 H114003 6.046 9.699 0.846 -0.4695 2.3199 0.5209 19143TIP3 H214004 5.935 9.697 0.948 0.1051 0.9116 1.1526 19144TIP3 OH214005 7.005 11.540 12.814 0.1945 -0.5641 0.0878 19144TIP3 H114006 7.039 11.567 12.899 -0.3201 -1.3492 0.5580 19144TIP3 H214007 6.911 11.556 12.819 0.3654 0.9762 -0.9651 19145TIP3 OH214008 5.001 0.529 4.138 -0.2816 -0.0646 -0.5277 19145TIP3 H114009 4.935 0.598 4.125 0.1662 0.3312 -0.7057 19145TIP3 H214010 5.054 0.561 4.211 -1.3670 -1.2065 0.8534 19146TIP3 OH214011 7.434 3.908 11.808 0.5057 -0.2616 -0.5821 19146TIP3 H114012 7.430 3.856 11.888 1.7277 0.6126 0.0911 19146TIP3 H214013 7.413 3.847 11.738 1.7108 -1.6258 0.1954 19147TIP3 OH214014 6.560 5.601 3.653 0.2423 -0.5594 0.2833 19147TIP3 H114015 6.586 5.676 3.706 2.6700 -1.2190 0.1453 19147TIP3 H214016 6.624 5.598 3.582 0.9052 -3.3224 0.8509 19148TIP3 OH214017 7.784 8.924 2.596 0.3207 -0.2449 0.5735 19148TIP3 H114018 7.745 8.938 2.509 3.1243 0.1238 -0.7622 19148TIP3 H214019 7.753 8.837 2.622 -3.9056 1.2231 1.2489 19149TIP3 OH214020 5.940 0.767 13.389 -0.4566 -0.3633 -0.1018 19149TIP3 H114021 6.014 0.732 13.439 0.4078 1.9122 0.3122 19149TIP3 H214022 5.863 0.731 13.432 0.3371 -0.4281 1.3211 19150TIP3 OH214023 4.525 7.965 11.851 0.2395 0.4537 -0.0748 19150TIP3 H114024 4.456 7.978 11.916 0.2144 0.3619 -0.0831 19150TIP3 H214025 4.570 8.049 11.847 2.0162 -0.2873 2.1075 19151TIP3 OH214026 8.188 5.290 12.379 -1.3593 0.2642 -0.1134 19151TIP3 H114027 8.211 5.383 12.372 -0.8557 0.1827 0.4940 19151TIP3 H214028 8.094 5.288 12.358 -1.7824 1.1387 1.5287 19152TIP3 OH214029 2.144 3.622 12.980 -0.6184 0.2091 -0.5216 19152TIP3 H114030 2.197 3.542 12.982 1.7401 1.6929 2.2949 19152TIP3 H214031 2.070 3.603 13.039 -0.9114 -0.3476 -1.0442 19153TIP3 OH214032 3.656 9.209 1.068 -0.3032 0.3104 0.1805 19153TIP3 H114033 3.615 9.135 1.113 2.0644 -1.5138 -0.4774 19153TIP3 H214034 3.722 9.241 1.128 -0.4029 1.0346 -0.0845 19154TIP3 OH214035 1.397 2.217 11.530 -0.0676 -0.1654 0.2523 19154TIP3 H114036 1.302 2.213 11.516 -0.2554 1.3242 0.8945 19154TIP3 H214037 1.427 2.288 11.473 0.5181 -0.0248 0.7231 19155TIP3 OH214038 8.023 10.530 2.294 -0.4238 0.6189 0.3628 19155TIP3 H114039 8.091 10.508 2.229 -2.1998 -1.2185 -0.9932 19155TIP3 H214040 7.962 10.456 2.291 -0.5505 0.3447 4.3086 19156TIP3 OH214041 11.574 4.497 10.599 0.8887 0.0975 -0.7130 19156TIP3 H114042 11.600 4.422 10.651 3.9128 0.6225 -1.2907 19156TIP3 H214043 11.529 4.555 10.661 3.3341 0.1869 1.1419 19157TIP3 OH214044 11.007 4.825 10.453 -0.0611 0.4319 -0.5150 19157TIP3 H114045 10.963 4.820 10.368 -3.1054 1.2227 0.8681 19157TIP3 H214046 11.002 4.736 10.487 -0.0315 0.3872 -0.6267 19158TIP3 OH214047 7.304 4.764 9.960 -0.1000 -0.4658 -0.2234 19158TIP3 H114048 7.387 4.733 9.924 2.6169 1.8572 3.2830 19158TIP3 H214049 7.295 4.717 10.043 -0.8444 1.1398 0.6673 19159TIP3 OH214050 9.130 2.688 2.687 -0.6160 0.3545 0.5555 19159TIP3 H114051 9.114 2.780 2.664 0.3261 0.3993 0.0219 19159TIP3 H214052 9.186 2.656 2.616 -0.7591 -0.5703 0.8587 19160TIP3 OH214053 2.731 6.743 12.703 0.1692 -0.2652 -0.3570 19160TIP3 H114054 2.783 6.670 12.669 -0.4373 -1.1627 0.5735 19160TIP3 H214055 2.702 6.713 12.789 2.1061 2.1266 1.2588 19161TIP3 OH214056 9.987 10.466 2.050 0.4608 0.0952 0.1823 19161TIP3 H114057 10.014 10.540 1.995 -2.8367 0.8138 -0.6601 19161TIP3 H214058 9.983 10.392 1.990 1.2020 -0.1876 0.4669 19162TIP3 OH214059 0.992 9.309 9.227 0.3426 -0.0190 -0.6142 19162TIP3 H114060 1.015 9.217 9.225 0.5726 0.0253 -0.1990 19162TIP3 H214061 0.903 9.311 9.262 0.5751 -0.0463 -0.0106 19163TIP3 OH214062 5.051 7.589 12.200 0.0572 -0.4650 0.7532 19163TIP3 H114063 5.110 7.601 12.125 0.9324 -0.7797 1.3744 19163TIP3 H214064 4.977 7.647 12.181 0.3348 -0.4154 -0.2720 19164TIP3 OH214065 2.318 6.742 10.044 0.4064 0.5904 0.0621 19164TIP3 H114066 2.405 6.751 10.005 0.2424 0.4264 -0.3365 19164TIP3 H214067 2.270 6.683 9.986 -0.0674 0.9087 0.1204 19165TIP3 OH214068 8.491 4.105 3.973 0.1338 -0.0385 0.3657 19165TIP3 H114069 8.462 4.068 4.057 1.8364 -2.4679 -0.0005 19165TIP3 H214070 8.509 4.197 3.992 -1.9253 0.1227 2.0053 19166TIP3 OH214071 4.332 4.246 13.019 -0.0974 0.1602 0.3151 19166TIP3 H114072 4.237 4.233 13.020 -0.0629 -0.2185 -0.5271 19166TIP3 H214073 4.345 4.330 12.974 -0.0638 0.6435 1.1973 19167TIP3 OH214074 3.866 1.745 11.535 0.1898 -0.3773 -0.0647 19167TIP3 H114075 3.818 1.815 11.490 -1.9471 -1.7484 -0.0268 19167TIP3 H214076 3.848 1.666 11.485 0.4962 -1.3651 1.3103 19168TIP3 OH214077 7.846 11.602 4.641 -0.6242 0.2612 0.3831 19168TIP3 H114078 7.793 11.610 4.720 -0.2923 2.4000 0.4478 19168TIP3 H214079 7.935 11.592 4.673 -0.6278 -0.1778 0.2641 19169TIP3 OH214080 7.482 4.730 0.722 0.4687 0.3391 0.3881 19169TIP3 H114081 7.512 4.741 0.631 1.1275 -1.9376 0.2748 19169TIP3 H214082 7.504 4.813 0.764 0.2298 1.4206 -1.4963 19170TIP3 OH214083 4.436 1.295 1.120 0.1861 -0.2319 -0.0471 19170TIP3 H114084 4.512 1.265 1.169 0.5831 -1.4447 -1.3233 19170TIP3 H214085 4.386 1.215 1.102 0.2090 0.1138 -1.8174 19171TIP3 OH214086 4.240 11.353 0.915 0.5367 0.2150 -0.6418 19171TIP3 H114087 4.324 11.311 0.931 0.3592 -0.0299 -0.3301 19171TIP3 H214088 4.261 11.445 0.901 0.8979 0.0770 -1.0007 19172TIP3 OH214089 6.013 9.671 1.341 0.1787 0.7369 -0.5577 19172TIP3 H114090 5.971 9.614 1.276 -0.1084 -1.7242 1.6346 19172TIP3 H214091 5.973 9.646 1.424 3.4419 0.7451 1.1718 19173TIP3 OH214092 6.347 4.004 2.961 -0.1931 -0.0720 0.2934 19173TIP3 H114093 6.421 3.981 2.905 -0.5232 0.1945 -0.2568 19173TIP3 H214094 6.272 4.008 2.902 -0.4241 0.8874 0.6375 19174TIP3 OH214095 8.089 9.279 11.754 0.0291 0.4400 0.4546 19174TIP3 H114096 8.093 9.191 11.792 -0.6970 0.1897 -0.0269 19174TIP3 H214097 8.083 9.338 11.829 0.9660 0.1138 0.7961 19175TIP3 OH214098 10.410 9.366 13.079 0.2130 -0.1218 -0.5661 19175TIP3 H114099 10.401 9.345 13.172 -1.8584 0.8735 -0.4818 19175TIP3 H214100 10.347 9.309 13.035 0.1786 0.3918 -1.1926 19176TIP3 OH214101 9.407 3.436 0.597 -0.0709 -0.8934 0.2944 19176TIP3 H114102 9.424 3.383 0.518 1.7805 -1.2528 0.8880 19176TIP3 H214103 9.346 3.382 0.648 0.4998 -1.7223 0.1341 19177TIP3 OH214104 8.329 7.906 4.137 0.2122 0.3518 0.0881 19177TIP3 H114105 8.258 7.962 4.105 1.0007 0.9920 -0.5758 19177TIP3 H214106 8.371 7.958 4.206 -1.1924 -0.8349 1.9434 19178TIP3 OH214107 4.025 4.442 3.192 0.0691 -0.1364 0.1294 19178TIP3 H114108 4.039 4.438 3.097 0.2703 -1.2898 0.1889 19178TIP3 H214109 4.055 4.357 3.224 0.2024 0.3154 1.2591 19179TIP3 OH214110 9.106 3.738 13.285 0.3576 -0.4279 0.6620 19179TIP3 H114111 9.034 3.795 13.311 1.3671 0.6886 1.1081 19179TIP3 H214112 9.169 3.796 13.243 0.5033 -1.5702 -0.7585 19180TIP3 OH214113 5.569 8.954 1.037 0.0822 -0.4812 -0.0337 19180TIP3 H114114 5.549 8.912 0.953 -1.2308 1.5856 -0.8351 19180TIP3 H214115 5.527 8.898 1.102 -0.0598 -1.3759 -0.8609 19181TIP3 OH214116 9.130 6.476 0.160 -0.0462 0.1591 0.0724 19181TIP3 H114117 9.172 6.556 0.130 0.9679 -0.4080 -0.0480 19181TIP3 H214118 9.194 6.407 0.144 -1.5475 -0.9683 -1.5045 19182TIP3 OH214119 5.285 4.655 12.147 -0.5230 -0.2406 -0.3737 19182TIP3 H114120 5.204 4.618 12.181 -1.1197 0.5908 -0.8512 19182TIP3 H214121 5.333 4.580 12.112 -0.7968 -0.8215 0.4775 19183TIP3 OH214122 8.485 7.104 12.830 0.2984 -0.3238 -0.2309 19183TIP3 H114123 8.491 7.017 12.790 1.2233 -1.5945 2.4703 19183TIP3 H214124 8.573 7.140 12.821 0.6407 -0.8090 0.9516 19184TIP3 OH214125 0.682 1.731 0.291 0.1592 -0.1491 1.0077 19184TIP3 H114126 0.619 1.715 0.220 0.8763 -1.5324 0.6332 19184TIP3 H214127 0.633 1.778 0.357 -0.0310 3.0444 -1.2131 19185TIP3 OH214128 1.577 11.145 10.402 0.1429 -0.7518 -0.1429 19185TIP3 H114129 1.656 11.181 10.442 0.3455 -0.7714 -0.5238 19185TIP3 H214130 1.600 11.056 10.378 0.1884 -0.5733 -0.7743 19186TIP3 OH214131 9.399 2.705 10.251 -0.4842 0.2758 0.0249 19186TIP3 H114132 9.307 2.722 10.234 -0.3263 0.2515 -0.8844 19186TIP3 H214133 9.434 2.675 10.167 0.4085 0.5402 0.2938 19187TIP3 OH214134 0.104 3.755 0.840 0.1303 0.1864 0.0879 19187TIP3 H114135 0.026 3.765 0.894 -0.0841 0.8243 -0.3279 19187TIP3 H214136 0.170 3.811 0.881 0.5535 -0.7768 0.7579 19188TIP3 OH214137 3.974 1.603 1.919 -0.0138 -0.0026 0.0971 19188TIP3 H114138 3.964 1.576 1.827 1.8144 0.6304 -0.3388 19188TIP3 H214139 3.925 1.685 1.925 -1.4170 -0.8184 0.1105 19189TIP3 OH214140 11.555 3.641 11.861 0.3508 -0.3702 -0.2278 19189TIP3 H114141 11.488 3.597 11.807 1.3862 -3.0035 0.4631 19189TIP3 H214142 11.547 3.733 11.838 -3.2147 -0.5935 -0.4931 19190TIP3 OH214143 8.074 8.439 4.240 0.6718 0.8864 -0.0633 19190TIP3 H114144 8.059 8.471 4.151 -0.9415 -1.3835 -0.6989 19190TIP3 H214145 7.995 8.463 4.288 0.3487 -0.2464 -0.0040 19191TIP3 OH214146 9.360 0.648 1.191 0.2107 0.0428 0.2369 19191TIP3 H114147 9.370 0.555 1.207 -2.0804 -0.4305 -0.6920 19191TIP3 H214148 9.312 0.680 1.267 -0.7870 0.0293 -0.3678 19192TIP3 OH214149 5.651 3.713 3.410 -0.6445 -0.3158 0.1739 19192TIP3 H114150 5.687 3.791 3.451 -0.2806 -0.2462 -0.2678 19192TIP3 H214151 5.636 3.738 3.319 -1.0636 -0.5877 0.1614 19193TIP3 OH214152 8.566 5.166 10.471 0.0983 -0.1473 -0.0474 19193TIP3 H114153 8.659 5.179 10.488 0.0681 -0.6103 0.5105 19193TIP3 H214154 8.537 5.106 10.540 -0.9426 1.1906 0.7253 19194TIP3 OH214155 7.598 7.544 2.080 -0.0313 -0.1174 -0.1063 19194TIP3 H114156 7.513 7.535 2.037 -0.2141 0.9668 -0.0061 19194TIP3 H214157 7.660 7.558 2.009 -0.3057 1.4891 -0.0715 19195TIP3 OH214158 4.667 1.757 3.688 -0.0646 0.1828 -0.3768 19195TIP3 H114159 4.684 1.844 3.651 -0.0225 0.7420 0.8896 19195TIP3 H214160 4.587 1.768 3.739 1.4766 0.3090 2.1990 19196TIP3 OH214161 0.320 9.433 1.471 -0.1203 0.2047 -0.2873 19196TIP3 H114162 0.387 9.499 1.454 -0.6559 0.6491 -0.7397 19196TIP3 H214163 0.258 9.442 1.398 -0.6493 -0.2245 0.0949 19197TIP3 OH214164 4.382 10.048 0.606 0.4062 0.1493 -0.0916 19197TIP3 H114165 4.361 10.141 0.607 0.2066 0.1169 1.2610 19197TIP3 H214166 4.350 10.016 0.522 2.2850 1.6856 -1.4668 19198TIP3 OH214167 4.705 3.817 9.425 -0.6016 0.0172 0.9483 19198TIP3 H114168 4.656 3.899 9.418 0.0023 0.3990 1.0981 19198TIP3 H214169 4.793 3.844 9.453 -0.0182 -0.5626 -0.2768 19199TIP3 OH214170 10.156 5.850 4.011 0.5500 -0.0798 0.0171 19199TIP3 H114171 10.098 5.909 3.963 -0.6741 -0.8504 0.4954 19199TIP3 H214172 10.214 5.814 3.944 -1.1467 -1.1676 -0.9440 19200TIP3 OH214173 11.325 5.455 12.975 0.1375 0.3020 -0.1448 19200TIP3 H114174 11.265 5.527 12.997 1.1570 1.1105 0.1097 19200TIP3 H214175 11.319 5.448 12.879 0.0753 0.7904 -0.1838 19201TIP3 OH214176 7.164 2.882 11.704 0.7038 0.6108 0.2867 19201TIP3 H114177 7.206 2.812 11.654 0.6968 -0.9756 2.3845 19201TIP3 H214178 7.234 2.945 11.720 0.7643 1.0426 -1.4277 19202TIP3 OH214179 2.314 2.521 9.887 0.1154 -0.0877 -0.0536 19202TIP3 H114180 2.331 2.471 9.967 -0.4620 0.7180 0.5924 19202TIP3 H214181 2.377 2.487 9.823 0.0860 -1.2624 0.5137 19203TIP3 OH214182 11.438 10.143 1.242 -0.0330 -0.0046 0.2338 19203TIP3 H114183 11.495 10.151 1.318 -1.0452 2.7752 0.8415 19203TIP3 H214184 11.461 10.218 1.187 -0.6221 -0.8954 -1.2964 19204TIP3 OH214185 5.576 7.627 4.982 -0.2058 0.5723 -0.2640 19204TIP3 H114186 5.485 7.616 4.952 -0.3191 -1.0952 0.5776 19204TIP3 H214187 5.590 7.554 5.041 1.8185 0.6128 -0.6442 19205TIP3 OH214188 0.744 1.105 0.528 0.1376 -0.2569 -0.2760 19205TIP3 H114189 0.706 1.018 0.538 -1.3029 0.5556 1.9890 19205TIP3 H214190 0.672 1.161 0.499 0.8171 0.3911 -0.7902 19206TIP3 OH214191 10.286 3.631 5.187 0.4092 0.9942 0.5814 19206TIP3 H114192 10.285 3.707 5.129 0.5786 1.5972 1.3475 19206TIP3 H214193 10.195 3.622 5.216 0.4091 0.9749 0.5761 19207TIP3 OH214194 1.577 6.697 2.081 0.3551 0.0918 0.2024 19207TIP3 H114195 1.636 6.648 2.138 1.9734 0.9041 -0.6917 19207TIP3 H214196 1.635 6.751 2.027 -1.0197 -0.9691 -2.5543 19208TIP3 OH214197 5.143 2.965 1.310 0.1834 -0.4803 0.4559 19208TIP3 H114198 5.066 2.939 1.260 -0.0361 0.2703 0.3878 19208TIP3 H214199 5.120 3.050 1.347 0.8930 -0.3508 0.6209 19209TIP3 OH214200 4.788 1.352 0.671 0.2007 -0.3085 -0.1013 19209TIP3 H114201 4.697 1.381 0.660 -0.4582 -2.0704 0.3379 19209TIP3 H214202 4.807 1.367 0.764 1.2048 2.2199 -0.6461 19210TIP3 OH214203 8.623 2.020 3.739 0.3102 0.1878 -0.3713 19210TIP3 H114204 8.624 2.098 3.684 -2.6742 1.1002 0.6810 19210TIP3 H214205 8.649 1.949 3.680 4.1657 1.9791 -1.1053 19211TIP3 OH214206 8.922 4.219 4.128 -0.5297 -0.3199 0.1112 19211TIP3 H114207 8.927 4.156 4.057 1.8009 -0.1252 0.0283 19211TIP3 H214208 8.973 4.294 4.097 0.6237 -0.2684 1.9756 19212TIP3 OH214209 9.350 5.813 12.277 -0.5165 0.0122 0.1632 19212TIP3 H114210 9.294 5.783 12.205 0.4638 1.6509 -1.3553 19212TIP3 H214211 9.436 5.777 12.257 -0.2115 0.5803 0.4496 19213TIP3 OH214212 4.261 4.846 2.934 0.7261 -0.0021 -0.2886 19213TIP3 H114213 4.222 4.934 2.935 0.2182 -0.2261 -0.2261 19213TIP3 H214214 4.213 4.798 3.001 0.6746 -0.4678 -0.6538 19214TIP3 OH214215 4.981 7.023 10.788 -0.3227 -0.2192 0.1913 19214TIP3 H114216 5.045 6.961 10.823 0.9002 0.7926 -0.1834 19214TIP3 H214217 4.982 7.007 10.693 -0.7374 -0.2938 0.1964 19215TIP3 OH214218 8.147 11.455 11.311 -0.0238 -0.2420 -0.4534 19215TIP3 H114219 8.092 11.518 11.358 -1.7841 -0.0026 -2.6318 19215TIP3 H214220 8.101 11.440 11.228 0.8754 -3.6397 -0.4816 19216TIP3 OH214221 2.316 3.834 1.528 -0.1977 -0.8019 -0.0052 19216TIP3 H114222 2.400 3.789 1.517 -0.7031 -1.4799 -1.2570 19216TIP3 H214223 2.260 3.769 1.572 -0.5956 -1.0340 -0.8251 19217TIP3 OH214224 2.438 11.422 9.864 -0.0330 -0.2437 0.0717 19217TIP3 H114225 2.425 11.328 9.881 0.9611 -0.6264 -1.1577 19217TIP3 H214226 2.395 11.465 9.938 0.2287 -1.6930 1.1284 19218TIP3 OH214227 8.034 3.279 13.168 -0.1551 0.3846 0.5707 19218TIP3 H114228 8.100 3.237 13.223 0.3428 2.3899 1.6285 19218TIP3 H214229 7.989 3.207 13.125 1.2073 -1.1529 1.5820 19219TIP3 OH214230 3.529 6.562 11.960 -0.1342 0.1814 -0.6624 19219TIP3 H114231 3.438 6.556 11.990 -0.0591 -1.9785 -0.7053 19219TIP3 H214232 3.523 6.609 11.877 -1.3128 -0.4611 -0.9720 19220TIP3 OH214233 10.321 1.767 1.388 0.2621 -0.2777 -0.3286 19220TIP3 H114234 10.230 1.771 1.416 -0.1219 -0.4834 -1.5156 19220TIP3 H214235 10.354 1.685 1.425 -0.2632 -0.5977 -0.5627 19221TIP3 OH214236 3.261 2.236 2.019 0.3723 -0.0685 0.4262 19221TIP3 H114237 3.174 2.215 2.052 -0.0624 1.6817 0.4895 19221TIP3 H214238 3.295 2.153 1.987 0.0949 -1.5219 3.5360 19222TIP3 OH214239 5.769 3.628 3.859 -0.1968 -0.2646 -0.1840 19222TIP3 H114240 5.766 3.547 3.807 1.4376 0.6593 -1.8442 19222TIP3 H214241 5.812 3.602 3.940 -1.4888 -1.4342 0.1888 19223TIP3 OH214242 1.275 1.336 0.278 -0.6222 0.3964 0.3457 19223TIP3 H114243 1.278 1.247 0.244 -0.4544 1.1999 -1.9119 19223TIP3 H214244 1.190 1.342 0.323 -0.1004 -1.2242 1.6584 19224TIP3 OH214245 6.730 1.400 2.402 0.1204 -0.0358 -1.2925 19224TIP3 H114246 6.639 1.427 2.416 0.5822 0.9305 0.1487 19224TIP3 H214247 6.743 1.328 2.464 0.9318 1.3376 0.2407 19225TIP3 OH214248 0.545 3.801 12.472 0.2062 0.3504 0.3765 19225TIP3 H114249 0.495 3.882 12.468 -1.6331 -0.7704 -0.5074 19225TIP3 H214250 0.572 3.793 12.563 1.3784 2.4558 0.2786 19226TIP3 OH214251 1.052 11.335 0.338 0.5809 -0.6695 0.4308 19226TIP3 H114252 1.142 11.330 0.305 0.7642 1.1119 0.5175 19226TIP3 H214253 1.059 11.389 0.418 -0.7102 0.6919 -0.3181 19227TIP3 OH214254 7.608 9.058 3.463 0.4188 -0.0467 0.2088 19227TIP3 H114255 7.540 9.047 3.530 1.0548 1.2908 1.1103 19227TIP3 H214256 7.679 9.102 3.507 1.6531 -0.8426 -0.8964 19228TIP3 OH214257 7.818 3.073 9.795 0.1175 -0.6485 -0.4436 19228TIP3 H114258 7.867 3.126 9.733 -0.5007 -1.3323 -1.5492 19228TIP3 H214259 7.881 3.008 9.827 1.0010 0.9543 1.2531 19229TIP3 OH214260 1.378 8.089 2.573 0.3196 0.1982 0.4010 19229TIP3 H114261 1.442 8.019 2.587 0.3018 0.2897 0.9764 19229TIP3 H214262 1.371 8.096 2.478 0.7833 -0.1606 0.3327 19230TIP3 OH214263 8.412 4.351 0.382 -0.6589 0.3485 -0.4644 19230TIP3 H114264 8.368 4.295 0.446 0.2202 -1.8552 -1.6840 19230TIP3 H214265 8.502 4.317 0.378 -0.0692 1.9128 -1.2273 19231TIP3 OH214266 7.581 5.244 10.713 0.1198 -0.0689 0.3633 19231TIP3 H114267 7.672 5.225 10.691 -0.1535 -0.2839 -0.6246 19231TIP3 H214268 7.532 5.167 10.684 -0.4461 0.2678 0.4032 19232TIP3 OH214269 4.296 4.900 9.922 -0.3825 0.5309 0.6745 19232TIP3 H114270 4.315 4.955 9.998 0.8637 -0.8271 1.3846 19232TIP3 H214271 4.345 4.820 9.937 -0.9881 -0.2123 -1.0500 19233TIP3 OH214272 7.481 9.909 4.025 0.1897 0.4165 -0.2399 19233TIP3 H114273 7.547 9.869 4.081 -2.5942 -1.1707 2.2273 19233TIP3 H214274 7.437 9.835 3.984 0.9339 1.4915 -3.2139 19234TIP3 OH214275 0.908 10.640 2.568 -0.0897 -0.0729 0.2366 19234TIP3 H114276 0.949 10.642 2.481 0.6993 -3.9719 0.3400 19234TIP3 H214277 0.978 10.666 2.628 0.3879 -0.6376 -0.0677 19235TIP3 OH214278 9.732 7.356 1.197 0.0758 -0.2427 0.1395 19235TIP3 H114279 9.654 7.348 1.143 -1.3014 1.6085 1.6935 19235TIP3 H214280 9.750 7.267 1.227 0.0741 -1.0756 -2.1699 19236TIP3 OH214281 1.954 2.817 10.698 0.0349 0.0661 0.1266 19236TIP3 H114282 2.003 2.832 10.617 0.1298 -0.7465 0.0190 19236TIP3 H214283 2.017 2.834 10.768 -0.0590 0.8091 0.0329 19237TIP3 OH214284 2.698 0.721 0.080 0.0957 0.4955 -0.0493 19237TIP3 H114285 2.651 0.648 0.039 2.2002 -0.1399 -1.5210 19237TIP3 H214286 2.667 0.799 0.034 0.1949 0.1440 -0.7161 19238TIP3 OH214287 9.690 10.401 11.850 -0.4345 0.2260 -0.0865 19238TIP3 H114288 9.676 10.327 11.909 0.9806 0.0678 0.0763 19238TIP3 H214289 9.768 10.378 11.800 -1.3203 0.5652 -1.7323 19239TIP3 OH214290 0.856 3.752 11.726 -0.2233 -0.4530 0.0101 19239TIP3 H114291 0.916 3.810 11.774 -1.5545 1.0545 -0.0680 19239TIP3 H214292 0.908 3.674 11.707 2.2580 1.4167 -1.4636 19240TIP3 OH214293 8.168 11.155 3.228 -0.3495 0.0476 0.3862 19240TIP3 H114294 8.117 11.157 3.309 2.0512 0.6550 1.9919 19240TIP3 H214295 8.124 11.218 3.171 -1.8742 -0.0905 1.3404 19241TIP3 OH214296 10.340 10.585 0.929 0.2297 0.7578 0.0472 19241TIP3 H114297 10.379 10.531 0.860 0.0391 -0.8553 1.1723 19241TIP3 H214298 10.248 10.595 0.903 -0.4163 -1.7496 1.1470 19242TIP3 OH214299 4.582 5.070 3.904 -0.1650 -0.1151 -0.1099 19242TIP3 H114300 4.626 5.068 3.990 0.4054 -1.0259 -0.4094 19242TIP3 H214301 4.654 5.073 3.841 -0.5824 1.5903 -0.5649 19243TIP3 OH214302 11.579 5.484 13.161 -0.4939 0.1076 -0.3213 19243TIP3 H114303 11.501 5.506 13.109 -1.1854 -2.8677 -0.6987 19243TIP3 H214304 11.568 5.533 13.243 -1.9600 0.9214 -0.9565 19244TIP3 OH214305 1.331 2.079 12.490 0.4149 -0.0576 -0.8427 19244TIP3 H114306 1.289 2.092 12.575 -0.0312 -0.4462 -0.9982 19244TIP3 H214307 1.261 2.047 12.433 0.8865 -0.5946 -1.1388 19245TIP3 OH214308 4.150 9.893 1.895 -0.4603 0.0660 0.1047 19245TIP3 H114309 4.175 9.895 1.988 -0.9916 -2.4930 0.3622 19245TIP3 H214310 4.055 9.884 1.896 -0.4013 -0.7494 -0.6509 19246TIP3 OH214311 1.165 6.209 9.994 0.6381 -0.3374 0.2977 19246TIP3 H114312 1.229 6.260 9.944 -0.1258 -0.4827 -0.8502 19246TIP3 H214313 1.118 6.158 9.929 -0.2010 -0.7400 1.1938 19247TIP3 OH214314 4.412 1.172 2.875 -0.0014 0.1633 0.0691 19247TIP3 H114315 4.459 1.232 2.817 0.8176 -0.2071 0.3340 19247TIP3 H214316 4.446 1.086 2.853 0.3260 0.0156 1.0905 19248TIP3 OH214317 5.036 11.370 2.699 -0.3961 0.0042 -0.1341 19248TIP3 H114318 5.006 11.460 2.715 0.6701 0.3514 -0.0417 19248TIP3 H214319 5.033 11.361 2.604 -1.6540 -0.2850 -0.0913 19249TIP3 OH214320 4.758 2.058 12.577 -0.6409 0.5695 -0.0455 19249TIP3 H114321 4.848 2.090 12.586 -0.3334 0.1060 -1.3142 19249TIP3 H214322 4.749 1.991 12.644 0.5634 -0.6702 -1.0875 19250TIP3 OH214323 2.967 4.380 2.779 0.0400 -0.0782 -0.3035 19250TIP3 H114324 3.025 4.338 2.843 1.5024 1.9298 -0.2085 19250TIP3 H214325 2.999 4.350 2.694 -0.3333 -0.8335 -0.1837 19251TIP3 OH214326 3.605 9.824 3.647 0.5554 0.2365 0.4656 19251TIP3 H114327 3.603 9.759 3.576 -0.2140 0.8379 -0.0756 19251TIP3 H214328 3.677 9.795 3.703 2.6022 0.9205 -1.6690 19252TIP3 OH214329 8.125 2.338 5.135 0.0220 -0.0175 0.1238 19252TIP3 H114330 8.189 2.279 5.173 1.1848 1.0145 -0.1431 19252TIP3 H214331 8.078 2.285 5.071 0.1918 -0.9473 0.7540 19253TIP3 OH214332 0.687 4.176 2.149 0.1810 -0.1177 -0.5547 19253TIP3 H114333 0.671 4.110 2.081 -0.9751 0.6696 -1.0893 19253TIP3 H214334 0.720 4.126 2.224 -0.8361 -1.3234 -0.8724 19254TIP3 OH214335 6.183 2.590 1.072 0.3969 -0.4483 -0.3374 19254TIP3 H114336 6.158 2.673 1.032 0.3634 -0.5726 -0.5803 19254TIP3 H214337 6.137 2.524 1.019 1.0769 -0.6649 -0.6673 19255TIP3 OH214338 3.600 1.425 12.563 0.4422 0.1350 0.1415 19255TIP3 H114339 3.520 1.459 12.602 0.5435 -2.2507 2.8210 19255TIP3 H214340 3.570 1.373 12.488 -0.6801 -1.2337 1.4686 19256TIP3 OH214341 7.177 8.629 12.334 0.0039 0.9991 -0.0831 19256TIP3 H114342 7.118 8.617 12.259 -1.1014 2.2156 0.5446 19256TIP3 H214343 7.127 8.595 12.409 -0.0302 2.2475 0.4948 19257TIP3 OH214344 3.402 11.620 0.561 0.2907 0.2774 0.4488 19257TIP3 H114345 3.449 11.537 0.554 -0.1903 0.0264 0.1655 19257TIP3 H214346 3.421 11.651 0.649 -0.6464 -0.8168 1.0490 19258TIP3 OH214347 1.926 10.241 13.052 -1.3296 -0.4277 -0.4940 19258TIP3 H114348 2.006 10.193 13.034 0.5979 2.0846 0.7995 19258TIP3 H214349 1.914 10.233 13.146 -0.5054 2.1431 -0.1119 19259TIP3 OH214350 5.694 1.202 3.318 0.5223 -0.3503 0.2995 19259TIP3 H114351 5.687 1.116 3.278 0.0419 0.8084 -2.3020 19259TIP3 H214352 5.656 1.262 3.254 1.3090 1.8725 1.7798 19260TIP3 OH214353 10.041 7.196 11.010 -0.0200 -0.4164 -0.2970 19260TIP3 H114354 10.004 7.281 10.989 0.6081 -0.0532 0.0193 19260TIP3 H214355 10.069 7.160 10.926 2.8623 1.2054 -0.1622 19261TIP3 OH214356 0.847 2.687 12.110 0.4822 -0.2753 0.2535 19261TIP3 H114357 0.835 2.611 12.168 -2.2602 0.3740 0.6996 19261TIP3 H214358 0.862 2.648 12.024 0.6133 -1.3114 0.7195 19262TIP3 OH214359 4.231 4.994 4.708 0.0183 0.1244 -0.1453 19262TIP3 H114360 4.269 4.941 4.638 0.0645 -0.2783 0.1816 19262TIP3 H214361 4.181 4.932 4.761 -0.0848 0.4400 0.1310 19263TIP3 OH214362 6.969 5.423 8.798 -0.8572 0.3006 -0.6683 19263TIP3 H114363 6.902 5.391 8.737 -0.2630 2.4829 -2.6364 19263TIP3 H214364 7.046 5.438 8.743 0.0492 1.3710 0.8290 19264TIP3 OH214365 3.325 8.705 13.225 -0.4940 0.0217 0.4367 19264TIP3 H114366 3.261 8.689 13.156 -0.5578 0.4047 0.4037 19264TIP3 H214367 3.276 8.693 13.306 -0.1375 -1.5910 0.4411 19265TIP3 OH214368 0.258 10.545 0.648 -0.1192 -0.4443 0.1914 19265TIP3 H114369 0.200 10.621 0.652 -0.8438 -0.8356 -1.5747 19265TIP3 H214370 0.225 10.494 0.573 1.0315 -1.9233 0.6380 19266TIP3 OH214371 10.370 5.118 3.703 -0.2156 -0.4070 -0.4388 19266TIP3 H114372 10.382 5.074 3.618 -1.8035 -0.7482 -0.5082 19266TIP3 H214373 10.280 5.097 3.728 0.3119 -0.5397 1.4711 19267TIP3 OH214374 1.431 6.142 13.545 0.2255 -0.0025 0.6136 19267TIP3 H114375 1.506 6.199 13.526 -1.1008 1.5287 -0.3328 19267TIP3 H214376 1.387 6.133 13.461 -1.1620 -0.0943 1.3280 19268TIP3 OH214377 9.322 8.711 9.665 -0.2359 -0.5009 0.7088 19268TIP3 H114378 9.240 8.693 9.712 -0.4357 1.4230 1.1919 19268TIP3 H214379 9.325 8.645 9.596 -2.3829 -0.4178 0.4632 19269TIP3 OH214380 11.060 0.183 11.233 -0.0650 -0.2868 -0.1812 19269TIP3 H114381 11.062 0.165 11.139 3.3857 0.4773 -0.3688 19269TIP3 H214382 11.024 0.103 11.271 0.0410 -1.2772 -2.0254 19270TIP3 OH214383 2.972 3.565 10.091 -0.0898 -0.0314 -0.4047 19270TIP3 H114384 2.960 3.659 10.103 0.9865 -0.0254 0.9653 19270TIP3 H214385 3.036 3.558 10.020 -0.4720 0.2515 -0.7816 19271TIP3 OH214386 5.091 7.077 2.524 -0.6286 0.1893 -0.2655 19271TIP3 H114387 5.092 7.066 2.429 1.2156 -0.2128 -0.2264 19271TIP3 H214388 5.138 7.002 2.559 -1.7760 0.0139 1.0395 19272TIP3 OH214389 5.004 4.187 9.558 -0.1885 0.1390 0.5016 19272TIP3 H114390 5.028 4.198 9.651 -0.8449 -2.1377 1.0027 19272TIP3 H214391 4.926 4.241 9.547 1.2661 2.3978 0.5726 19273TIP3 OH214392 8.115 4.900 0.954 -0.7777 0.1241 -0.2075 19273TIP3 H114393 8.064 4.963 1.005 -1.4913 0.0710 -0.8244 19273TIP3 H214394 8.148 4.951 0.879 0.4944 0.2709 0.4263 19274TIP3 OH214395 6.159 5.824 0.180 -0.2529 0.2252 0.3168 19274TIP3 H114396 6.157 5.758 0.111 -0.8068 0.3167 0.2403 19274TIP3 H214397 6.113 5.784 0.253 1.3790 -0.3438 1.0825 19275TIP3 OH214398 7.658 10.161 10.220 -0.5390 -0.6387 -0.4355 19275TIP3 H114399 7.646 10.246 10.177 1.4008 0.1567 0.4771 19275TIP3 H214400 7.720 10.115 10.164 -0.2687 -0.7652 -0.0331 19276TIP3 OH214401 5.864 1.893 10.004 0.3389 0.3751 0.1309 19276TIP3 H114402 5.865 1.986 10.028 -2.3331 0.3554 0.6542 19276TIP3 H214403 5.801 1.854 10.065 -0.5139 -1.2814 -1.7249 19277TIP3 OH214404 2.042 2.855 0.975 -0.3689 -0.6758 -0.1578 19277TIP3 H114405 2.134 2.828 0.972 -0.1773 0.0244 -0.7424 19277TIP3 H214406 2.030 2.885 1.065 -0.8599 -3.5274 0.8556 19278TIP3 OH214407 2.582 1.074 1.360 -0.1287 -0.3206 0.4545 19278TIP3 H114408 2.527 1.010 1.314 -0.0408 -0.8099 1.0112 19278TIP3 H214409 2.521 1.136 1.398 -0.1928 0.2301 -0.5103 19279TIP3 OH214410 9.922 9.014 1.566 0.4342 -0.0448 -0.2772 19279TIP3 H114411 9.943 8.922 1.548 -0.6157 -0.2717 -0.4094 19279TIP3 H214412 9.830 9.023 1.540 -0.0006 0.5947 1.3930 19280TIP3 OH214413 6.254 7.936 9.929 0.2297 0.0168 -0.1014 19280TIP3 H114414 6.192 7.989 9.878 0.4805 1.0257 0.6177 19280TIP3 H214415 6.307 8.000 9.977 0.1350 -0.8879 1.2653 19281TIP3 OH214416 5.436 7.197 2.622 -0.0045 1.0803 -0.2210 19281TIP3 H114417 5.481 7.119 2.589 -4.2798 -1.4534 -0.8236 19281TIP3 H214418 5.437 7.186 2.717 0.5467 1.0561 -0.2234 19282TIP3 OH214419 11.407 0.835 2.788 0.1331 -0.3674 0.6003 19282TIP3 H114420 11.429 0.907 2.847 -2.0360 -0.9858 2.3060 19282TIP3 H214421 11.328 0.864 2.743 1.2093 -0.3177 -1.3574 19283TIP3 OH214422 1.239 8.409 11.192 0.1192 -0.1922 -0.0836 19283TIP3 H114423 1.165 8.354 11.215 0.3393 -0.8070 -0.8052 19283TIP3 H214424 1.315 8.365 11.230 0.2799 -0.3100 -0.5367 19284TIP3 OH214425 1.488 7.084 2.959 -0.0080 0.2923 -0.2780 19284TIP3 H114426 1.431 7.008 2.969 -2.2726 1.9039 -0.1756 19284TIP3 H214427 1.435 7.148 2.910 1.1825 2.4011 1.0303 19285TIP3 OH214428 2.514 6.083 13.510 0.2499 -0.3896 0.2269 19285TIP3 H114429 2.452 6.109 13.442 -0.8846 2.1251 2.0612 19285TIP3 H214430 2.466 6.093 13.592 2.3376 -0.7651 1.5914 19286TIP3 OH214431 6.960 5.402 9.317 -0.1400 -0.8541 -0.2247 19286TIP3 H114432 7.034 5.341 9.321 -0.5981 -1.4101 -0.0017 19286TIP3 H214433 6.883 5.347 9.332 -0.4972 -0.0711 0.9680 19287TIP3 OH214434 3.643 9.715 9.336 0.1024 0.2962 0.0297 19287TIP3 H114435 3.556 9.705 9.298 1.1938 -2.2289 -2.1753 19287TIP3 H214436 3.630 9.699 9.430 -1.8356 0.5159 -0.1516 19288TIP3 OH214437 4.584 8.367 10.759 0.8701 0.0867 -0.2839 19288TIP3 H114438 4.540 8.282 10.768 1.8498 -0.4120 -0.1545 19288TIP3 H214439 4.545 8.406 10.681 -3.0396 1.6331 2.0811 19289TIP3 OH214440 6.502 1.396 4.055 -0.0036 -0.1365 0.0502 19289TIP3 H114441 6.518 1.361 4.142 0.9999 1.0395 0.3633 19289TIP3 H214442 6.526 1.489 4.061 -3.1606 0.8467 -0.5635 19290TIP3 OH214443 0.460 9.193 4.404 0.6128 0.1349 0.1262 19290TIP3 H114444 0.491 9.243 4.328 1.7142 0.5135 0.8072 19290TIP3 H214445 0.458 9.258 4.475 0.9032 -0.5274 0.7416 19291TIP3 OH214446 4.631 0.619 0.577 0.1753 0.4522 0.3426 19291TIP3 H114447 4.635 0.570 0.659 0.7599 0.1739 0.1499 19291TIP3 H214448 4.705 0.679 0.582 0.5901 -0.0029 -0.2585 19292TIP3 OH214449 2.581 3.779 12.352 -0.4023 0.3631 -0.7779 19292TIP3 H114450 2.494 3.787 12.312 -0.5345 0.4032 -0.4830 19292TIP3 H214451 2.564 3.769 12.445 -0.0558 1.3001 -0.5976 19293TIP3 OH214452 7.269 0.983 9.264 -0.0648 0.5147 0.5840 19293TIP3 H114453 7.255 1.011 9.174 2.2643 0.9880 0.2976 19293TIP3 H214454 7.238 1.056 9.317 -1.3831 0.2643 0.1856 19294TIP3 OH214455 2.044 6.672 1.560 0.6618 0.2524 0.2113 19294TIP3 H114456 2.008 6.605 1.619 -2.3803 -0.3618 -2.1067 19294TIP3 H214457 2.139 6.661 1.568 0.3322 -2.0367 2.4357 19295TIP3 OH214458 4.295 7.438 0.820 0.6754 0.5796 0.0482 19295TIP3 H114459 4.245 7.498 0.876 0.6423 0.9428 -0.3626 19295TIP3 H214460 4.231 7.374 0.790 0.5985 0.6487 0.0646 19296TIP3 OH214461 10.432 3.310 2.963 0.1361 -0.0936 0.5761 19296TIP3 H114462 10.433 3.220 2.930 0.9475 -1.0601 2.9455 19296TIP3 H214463 10.524 3.329 2.982 -0.1050 0.9768 0.7185 19297TIP3 OH214464 4.959 11.158 9.892 -0.1389 0.4131 0.1199 19297TIP3 H114465 4.870 11.128 9.906 -0.1100 -0.1492 -0.8708 19297TIP3 H214466 4.950 11.245 9.853 -0.3038 -0.3247 -1.5750 19298TIP3 OH214467 8.720 0.390 13.330 -0.5199 -0.1826 -0.1233 19298TIP3 H114468 8.774 0.425 13.401 -0.1739 0.1057 -0.5192 19298TIP3 H214469 8.729 0.295 13.337 -1.0987 -0.1874 0.6804 19299TIP3 OH214470 3.786 5.795 9.455 -0.4317 -0.3461 -0.3705 19299TIP3 H114471 3.877 5.768 9.451 -0.8302 -3.3679 3.8402 19299TIP3 H214472 3.789 5.890 9.461 2.6928 -0.4257 1.7480 19300TIP3 OH214473 3.891 11.509 2.485 0.2683 -0.0832 0.1353 19300TIP3 H114474 3.972 11.505 2.433 1.3621 -1.6039 1.8500 19300TIP3 H214475 3.856 11.419 2.481 -0.3065 0.0995 0.9918 19301TIP3 OH214476 3.669 4.994 4.340 -0.3244 -0.0928 0.1244 19301TIP3 H114477 3.598 4.957 4.393 -0.7252 1.6052 0.8469 19301TIP3 H214478 3.631 5.005 4.253 0.0754 -2.1198 -0.3445 19302TIP3 OH214479 8.277 10.841 13.409 -0.3971 -0.2406 -0.0063 19302TIP3 H114480 8.352 10.784 13.394 -1.4518 -1.8326 0.5751 19302TIP3 H214481 8.315 10.922 13.445 1.0315 -0.9306 0.0955 19303TIP3 OH214482 1.828 9.111 12.581 0.1591 0.1134 0.4367 19303TIP3 H114483 1.772 9.034 12.590 0.1798 -0.1751 -1.5790 19303TIP3 H214484 1.769 9.186 12.588 -0.2241 -0.1512 0.0647 19304TIP3 OH214485 6.909 9.399 11.559 0.0616 0.2409 0.6164 19304TIP3 H114486 6.954 9.335 11.614 0.7076 1.2363 1.2668 19304TIP3 H214487 6.976 9.430 11.498 0.1366 1.3444 1.2448 19305TIP3 OH214488 5.588 8.437 10.565 -0.4051 0.1472 0.6601 19305TIP3 H114489 5.634 8.520 10.581 -0.6232 0.8130 -1.6754 19305TIP3 H214490 5.601 8.421 10.471 1.3394 -3.5615 1.3606 19306TIP3 OH214491 8.201 0.291 10.303 0.5061 0.3761 -0.2878 19306TIP3 H114492 8.259 0.362 10.276 1.6905 -1.1092 -1.9346 19306TIP3 H214493 8.155 0.266 10.223 0.4641 -0.9869 0.1351 19307TIP3 OH214494 3.883 0.427 11.687 -0.4874 -0.0491 0.2013 19307TIP3 H114495 3.814 0.388 11.633 1.1826 -1.3146 -1.1156 19307TIP3 H214496 3.883 0.519 11.662 -1.8683 0.0469 0.4464 19308TIP3 OH214497 5.338 4.138 3.292 1.0101 0.2461 -0.5332 19308TIP3 H114498 5.243 4.133 3.292 0.9730 0.7267 0.4492 19308TIP3 H214499 5.358 4.232 3.299 1.5239 0.0557 0.9428 19309TIP3 OH214500 10.873 1.139 10.748 -0.0165 0.2558 -0.5853 19309TIP3 H114501 10.888 1.125 10.841 0.6789 0.7407 -0.6217 19309TIP3 H214502 10.876 1.052 10.710 2.2909 0.2410 -0.5199 19310TIP3 OH214503 6.984 3.787 1.618 0.4570 0.2642 -0.2654 19310TIP3 H114504 7.027 3.860 1.574 -0.9212 1.0896 -0.2809 19310TIP3 H214505 6.934 3.744 1.549 -0.7338 0.8277 0.2348 19311TIP3 OH214506 2.245 3.377 2.088 -0.0414 0.0554 0.3998 19311TIP3 H114507 2.324 3.344 2.045 0.3834 2.3638 -0.7498 19311TIP3 H214508 2.173 3.339 2.038 0.3505 -0.7751 0.4385 19312TIP3 OH214509 6.760 4.964 3.942 -0.2928 0.7432 -0.5225 19312TIP3 H114510 6.697 4.991 4.009 -1.3457 -1.3704 -0.5707 19312TIP3 H214511 6.832 4.926 3.992 -1.9329 -2.6425 -0.4595 19313TIP3 OH214512 7.432 7.892 0.183 -0.2875 0.4216 -0.4861 19313TIP3 H114513 7.514 7.941 0.180 0.2237 -0.3597 0.1374 19313TIP3 H214514 7.459 7.801 0.170 -1.1754 0.2577 -1.2964 19314TIP3 OH214515 10.242 2.423 2.033 -0.1090 -0.6507 0.6167 19314TIP3 H114516 10.196 2.339 2.037 2.1044 -1.8788 1.9737 19314TIP3 H214517 10.312 2.410 1.969 -0.9660 0.9162 -0.7564 19315TIP3 OH214518 11.297 8.214 10.200 0.6403 -0.0393 0.1979 19315TIP3 H114519 11.220 8.240 10.150 -0.1311 0.4445 1.5807 19315TIP3 H214520 11.300 8.118 10.191 -0.4198 -0.1149 0.5162 19316TIP3 OH214521 9.963 10.630 11.206 0.0784 0.8483 -0.2504 19316TIP3 H114522 9.904 10.705 11.200 0.6043 1.3059 0.1528 19316TIP3 H214523 9.910 10.555 11.179 -0.4997 1.3399 -0.5005 19317TIP3 OH214524 7.788 1.355 0.290 0.1878 0.0861 0.6122 19317TIP3 H114525 7.803 1.450 0.298 -1.3679 0.4064 0.0006 19317TIP3 H214526 7.845 1.329 0.218 -1.5310 1.1647 -1.2558 19318TIP3 OH214527 6.668 8.660 10.119 -0.2304 0.5686 0.0710 19318TIP3 H114528 6.583 8.618 10.133 -0.2084 1.0697 2.0606 19318TIP3 H214529 6.730 8.604 10.166 0.0406 1.8650 1.3318 19319TIP3 OH214530 2.491 0.751 0.309 0.0193 -0.3658 -0.0379 19319TIP3 H114531 2.423 0.775 0.246 -0.7869 -0.5967 0.7333 19319TIP3 H214532 2.565 0.807 0.285 -0.7514 0.5752 -0.2964 19320TIP3 OH214533 9.262 2.244 3.734 0.4846 -0.8025 -0.3496 19320TIP3 H114534 9.315 2.165 3.723 0.5895 -1.3276 2.8889 19320TIP3 H214535 9.267 2.263 3.828 0.7736 3.2926 -0.9825 19321TIP3 OH214536 6.679 11.186 0.601 1.0087 0.0785 0.1367 19321TIP3 H114537 6.738 11.234 0.543 -0.2266 2.2319 0.5260 19321TIP3 H214538 6.719 11.194 0.687 1.1639 -0.2209 0.0928 19322TIP3 OH214539 10.472 4.072 3.262 0.4091 -0.0484 -0.0615 19322TIP3 H114540 10.428 3.996 3.225 -1.3671 0.0790 1.6200 19322TIP3 H214541 10.565 4.056 3.247 -0.0751 -0.1796 -4.0864 19323TIP3 OH214542 10.055 10.219 13.118 -0.5559 -0.3107 0.7152 19323TIP3 H114543 10.097 10.199 13.201 0.4787 -0.1703 0.2429 19323TIP3 H214544 10.126 10.252 13.062 -1.1612 -0.7254 -0.3295 19324TIP3 OH214545 9.216 10.274 9.822 -0.0076 -0.1445 -0.7499 19324TIP3 H114546 9.189 10.297 9.911 -0.0465 0.0774 -0.8203 19324TIP3 H214547 9.251 10.185 9.831 -1.1858 -0.6343 -0.7336 19325TIP3 OH214548 2.316 8.470 2.916 -0.2446 0.2918 0.6769 19325TIP3 H114549 2.350 8.521 2.989 1.0151 -0.5961 0.7421 19325TIP3 H214550 2.311 8.381 2.948 -2.8539 0.3730 0.7039 19326TIP3 OH214551 7.853 4.453 13.522 0.0214 0.0929 0.0549 19326TIP3 H114552 7.769 4.418 13.554 0.5852 -0.4106 1.0229 19326TIP3 H214553 7.919 4.403 13.569 0.8886 -0.1380 -1.3604 19327TIP3 OH214554 11.182 3.165 10.230 0.4540 0.3049 -0.1518 19327TIP3 H114555 11.200 3.193 10.140 0.7644 -1.5107 -0.6943 19327TIP3 H214556 11.256 3.198 10.281 0.3627 1.1933 -0.5758 19328TIP3 OH214557 1.679 4.150 3.639 0.1410 0.2867 0.3198 19328TIP3 H114558 1.722 4.067 3.619 -0.2511 0.3614 -0.9178 19328TIP3 H214559 1.608 4.127 3.698 2.5306 0.3144 3.4506 19329TIP3 OH214560 11.108 6.976 13.402 -0.0272 -0.2673 0.4526 19329TIP3 H114561 11.075 6.887 13.396 -3.0382 0.8253 -1.7996 19329TIP3 H214562 11.167 6.986 13.327 1.1364 -0.6042 1.2952 19330TIP3 OH214563 7.196 11.476 3.816 -0.1861 -0.6734 -0.0520 19330TIP3 H114564 7.221 11.434 3.734 1.6288 -3.3933 1.6946 19330TIP3 H214565 7.273 11.528 3.841 0.1512 -1.5875 0.8914 19331TIP3 OH214566 2.173 8.154 13.175 -0.2463 -0.7145 0.3256 19331TIP3 H114567 2.213 8.181 13.092 0.8634 0.0985 1.0842 19331TIP3 H214568 2.193 8.060 13.181 -1.2914 -1.0356 -0.8146 19332TIP3 OH214569 9.041 0.786 9.682 0.0366 0.1132 -0.3460 19332TIP3 H114570 8.986 0.722 9.636 -0.1500 0.1154 -0.1225 19332TIP3 H214571 8.980 0.849 9.720 0.2708 1.6086 -2.2662 19333TIP3 OH214572 4.069 10.939 0.248 0.3311 0.2222 0.0307 19333TIP3 H114573 4.083 11.024 0.290 2.4773 0.4984 -1.0984 19333TIP3 H214574 4.100 10.876 0.313 0.3293 0.4122 0.2186 19334TIP3 OH214575 8.364 3.255 9.777 0.1237 -0.2837 -0.1671 19334TIP3 H114576 8.339 3.277 9.688 3.1669 -1.8243 -1.5619 19334TIP3 H214577 8.383 3.340 9.818 -2.0664 0.4975 -0.6278 19335TIP3 OH214578 4.616 0.322 2.944 0.1742 0.1327 0.2873 19335TIP3 H114579 4.541 0.362 2.900 -0.2558 0.0266 0.8971 19335TIP3 H214580 4.651 0.391 3.000 0.6333 0.2286 -0.1136 19336TIP3 OH214581 7.580 2.836 10.483 0.8016 -0.3354 -0.3307 19336TIP3 H114582 7.505 2.786 10.514 1.1310 -0.0390 1.0307 19336TIP3 H214583 7.615 2.785 10.410 1.0913 -2.0886 0.9694 19337TIP3 OH214584 8.185 8.932 13.224 0.0034 -0.0241 -0.0256 19337TIP3 H114585 8.225 8.866 13.168 0.0022 1.6103 -2.0577 19337TIP3 H214586 8.096 8.899 13.240 -0.0110 -0.5206 -1.0577 19338TIP3 OH214587 5.023 7.795 10.420 -0.3714 -0.5436 -0.0189 19338TIP3 H114588 5.068 7.711 10.422 -0.9611 -0.9079 -1.1814 19338TIP3 H214589 5.081 7.855 10.467 1.0151 -1.1405 -0.9108 19339TIP3 OH214590 8.609 2.951 10.187 0.2384 -0.6246 0.8735 19339TIP3 H114591 8.595 2.892 10.113 0.1112 0.5968 -0.1064 19339TIP3 H214592 8.523 2.989 10.205 0.1926 -1.1695 1.9035 19340TIP3 OH214593 2.128 3.936 1.781 0.2849 -0.1606 0.1773 19340TIP3 H114594 2.081 3.986 1.848 0.5571 0.2594 0.0633 19340TIP3 H214595 2.200 3.994 1.755 -0.9739 0.5658 -1.9475 19341TIP3 OH214596 10.797 5.923 0.554 -0.0251 -0.2262 0.0867 19341TIP3 H114597 10.835 5.871 0.625 1.9614 1.3585 0.2565 19341TIP3 H214598 10.786 5.860 0.482 2.7175 -0.9106 0.1339 19342TIP3 OH214599 0.199 8.617 0.631 -0.4195 0.7942 -0.2877 19342TIP3 H114600 0.133 8.683 0.612 0.3495 1.2339 -1.5205 19342TIP3 H214601 0.222 8.632 0.723 -3.6727 -0.8803 0.9597 19343TIP3 OH214602 7.672 1.934 10.934 -0.3512 -0.1528 0.4113 19343TIP3 H114603 7.739 1.993 10.970 -0.0815 -1.2142 1.7710 19343TIP3 H214604 7.599 1.941 10.996 0.1585 -2.1004 1.3260 19344TIP3 OH214605 8.341 2.441 2.603 -0.4429 -0.3279 -0.4852 19344TIP3 H114606 8.314 2.533 2.608 1.6583 0.3659 -0.9055 19344TIP3 H214607 8.428 2.440 2.642 -0.7248 -2.3034 0.1789 19345TIP3 OH214608 8.980 2.603 9.207 0.0882 0.1698 0.0499 19345TIP3 H114609 9.002 2.695 9.189 -0.3199 0.4379 0.9053 19345TIP3 H214610 8.900 2.588 9.156 0.2553 0.2356 -0.2348 19346TIP3 OH214611 11.025 1.276 8.934 0.0983 0.6972 0.1702 19346TIP3 H114612 11.055 1.341 8.871 1.1137 1.2036 1.1373 19346TIP3 H214613 10.970 1.216 8.883 1.0240 0.9898 -1.2265 19347TIP3 OH214614 1.594 1.270 10.753 -0.1818 0.7020 -0.0178 19347TIP3 H114615 1.584 1.331 10.680 0.4109 1.6965 0.7145 19347TIP3 H214616 1.655 1.313 10.813 -1.3803 0.3295 1.5324 19348TIP3 OH214617 9.981 3.462 2.411 -0.0645 0.1700 -0.3497 19348TIP3 H114618 9.900 3.512 2.408 0.8337 1.8149 1.0043 19348TIP3 H214619 10.048 3.522 2.378 1.0206 -0.1366 1.1826 19349TIP3 OH214620 7.630 4.059 2.027 -0.3840 -0.2975 0.7586 19349TIP3 H114621 7.680 4.086 1.950 -0.7142 0.1564 0.7020 19349TIP3 H214622 7.612 4.140 2.074 -0.0862 -0.5758 1.3844 19350TIP3 OH214623 4.104 0.398 0.430 0.3893 -0.0046 -0.1353 19350TIP3 H114624 4.062 0.480 0.405 1.4589 -0.2281 -3.0176 19350TIP3 H214625 4.187 0.424 0.469 0.1924 0.2817 0.1023 19351TIP3 OH214626 1.754 3.507 12.044 -0.3747 0.7523 0.2261 19351TIP3 H114627 1.744 3.487 11.951 -0.2043 0.4349 0.2753 19351TIP3 H214628 1.725 3.428 12.089 0.1598 0.6688 0.4250 19352TIP3 OH214629 0.110 10.303 3.331 0.1896 0.2831 0.4896 19352TIP3 H114630 0.022 10.318 3.296 0.3383 0.3147 0.1298 19352TIP3 H214631 0.124 10.209 3.322 -0.1462 0.1415 1.3529 19353TIP3 OH214632 0.370 10.306 0.753 0.1486 -0.4582 0.9955 19353TIP3 H114633 0.351 10.395 0.725 1.2256 -0.2257 0.9590 19353TIP3 H214634 0.338 10.251 0.681 1.5529 0.0417 -0.0501 19354TIP3 OH214635 10.821 5.513 9.697 0.2058 0.7176 -0.5256 19354TIP3 H114636 10.846 5.517 9.605 -1.0273 0.3774 -0.8963 19354TIP3 H214637 10.885 5.454 9.737 2.6352 3.1977 -0.4654 19355TIP3 OH214638 4.146 7.441 10.837 0.5979 0.2353 -0.0436 19355TIP3 H114639 4.131 7.354 10.875 -0.6143 0.3621 -0.1911 19355TIP3 H214640 4.234 7.435 10.799 -0.1612 -1.5807 -1.7335 19356TIP3 OH214641 3.561 1.980 11.186 0.1239 0.3139 -0.0812 19356TIP3 H114642 3.583 1.913 11.122 1.6389 0.9902 -0.2944 19356TIP3 H214643 3.515 2.048 11.136 1.3270 0.8537 -0.4911 19357TIP3 OH214644 9.909 1.724 1.194 -0.0592 -0.0567 0.0760 19357TIP3 H114645 9.977 1.693 1.135 -1.2221 -0.5345 -1.0611 19357TIP3 H214646 9.884 1.646 1.244 0.7003 0.2758 0.9996 19358TIP3 OH214647 1.739 7.262 0.689 -0.1359 0.3599 -0.1735 19358TIP3 H114648 1.765 7.274 0.597 0.2859 -0.3653 -0.1511 19358TIP3 H214649 1.800 7.317 0.738 -0.8687 1.3889 -0.3704 19359TIP3 OH214650 10.548 2.908 13.072 -1.1284 0.3919 0.0860 19359TIP3 H114651 10.614 2.932 13.138 0.1503 1.3875 -1.4722 19359TIP3 H214652 10.562 2.971 13.001 -1.9761 -1.0710 -1.4326 19360TIP3 OH214653 8.165 10.331 10.716 -0.0120 0.6334 0.2353 19360TIP3 H114654 8.189 10.245 10.683 1.1604 1.2344 -0.5479 19360TIP3 H214655 8.102 10.313 10.786 -1.3774 -0.7386 -1.2852 19361TIP3 OH214656 7.534 4.120 1.719 0.1326 -0.3928 0.0879 19361TIP3 H114657 7.555 4.169 1.640 -0.9131 -2.3418 -1.4879 19361TIP3 H214658 7.582 4.037 1.709 -0.9134 -1.1221 0.9388 19362TIP3 OH214659 5.946 4.673 13.455 -0.3466 -0.2640 -0.2674 19362TIP3 H114660 5.854 4.657 13.435 -0.1920 0.5310 -1.7903 19362TIP3 H214661 5.981 4.588 13.482 -0.8445 -1.2649 -2.5550 19363TIP3 OH214662 6.172 3.452 13.163 0.0542 0.3526 0.1905 19363TIP3 H114663 6.140 3.435 13.075 0.3713 1.5242 -0.1772 19363TIP3 H214664 6.207 3.368 13.193 -0.3707 -0.1395 -0.6670 19364TIP3 OH214665 10.834 8.875 13.408 0.4968 -0.0029 0.0506 19364TIP3 H114666 10.836 8.816 13.332 -0.6197 -3.1277 2.2488 19364TIP3 H214667 10.903 8.842 13.465 1.6855 2.6254 0.2821 19365TIP3 OH214668 3.941 9.369 2.142 0.0739 -0.2040 0.4645 19365TIP3 H114669 3.988 9.354 2.060 -0.1915 0.3598 0.2067 19365TIP3 H214670 4.005 9.412 2.198 -0.0777 0.4156 0.1692 19366TIP3 OH214671 5.031 8.764 0.613 -0.0934 0.0775 0.8130 19366TIP3 H114672 5.105 8.749 0.672 -0.5377 0.1942 1.4103 19366TIP3 H214673 4.962 8.706 0.645 -1.1996 1.9215 1.9975 19367TIP3 OH214674 7.211 4.767 2.600 0.3778 -0.3035 0.0358 19367TIP3 H114675 7.222 4.820 2.678 1.9607 2.2429 -1.7541 19367TIP3 H214676 7.179 4.828 2.533 0.9818 -1.8768 -1.7994 19368TIP3 OH214677 10.717 9.138 13.367 -0.2697 0.8481 -0.0955 19368TIP3 H114678 10.787 9.194 13.332 0.1656 0.1497 -0.3626 19368TIP3 H214679 10.762 9.060 13.400 -0.9272 0.3352 -0.3783 19369TIP3 OH214680 9.264 11.063 0.736 0.0585 0.3289 -0.1185 19369TIP3 H114681 9.276 11.035 0.827 -2.1575 1.3851 0.5702 19369TIP3 H214682 9.278 10.984 0.685 -1.8323 -1.1122 1.4335 19370TIP3 OH214683 10.170 0.653 0.304 -0.5380 -0.1664 -0.3727 19370TIP3 H114684 10.194 0.637 0.213 -2.5695 0.4416 -1.0763 19370TIP3 H214685 10.195 0.573 0.350 0.6429 -0.4221 -1.4187 19371TIP3 OH214686 5.211 1.652 12.931 1.0009 -0.0833 -0.4177 19371TIP3 H114687 5.193 1.610 13.015 3.8905 -0.8434 -0.0447 19371TIP3 H214688 5.246 1.582 12.876 0.9132 0.7805 -1.6256 19372TIP3 OH214689 3.018 9.044 11.382 -0.9193 -0.6077 -0.1861 19372TIP3 H114690 2.926 9.018 11.379 -1.6865 1.9066 -1.1427 19372TIP3 H214691 3.019 9.121 11.438 0.3077 0.3628 -1.4651 19373TIP3 OH214692 10.769 4.337 0.283 0.3991 -0.8356 -0.0332 19373TIP3 H114693 10.823 4.294 0.349 -1.2318 -0.5689 1.5627 19373TIP3 H214694 10.790 4.430 0.291 2.2080 -1.0253 -1.8626 19374TIP3 OH214695 1.840 3.444 11.783 -0.0853 -0.5025 -0.2589 19374TIP3 H114696 1.890 3.371 11.821 0.2813 -0.6254 -0.9649 19374TIP3 H214697 1.905 3.495 11.734 -0.5301 -0.2895 -0.6337 19375TIP3 OH214698 3.993 1.698 9.879 -0.0751 -0.0629 -0.0010 19375TIP3 H114699 4.033 1.683 9.793 -0.3362 -0.4596 -0.0517 19375TIP3 H214700 3.900 1.711 9.861 -0.3856 -1.6134 0.3523 19376TIP3 OH214701 0.127 5.132 10.838 0.3424 0.1857 0.1878 19376TIP3 H114702 0.210 5.084 10.827 0.3374 -0.1944 1.5583 19376TIP3 H214703 0.125 5.155 10.931 0.9198 3.9785 -0.5769 19377TIP3 OH214704 10.219 10.993 9.730 -0.0573 -0.4206 -0.2524 19377TIP3 H114705 10.223 10.945 9.813 -2.8026 -1.0805 -0.4088 19377TIP3 H214706 10.192 10.927 9.666 -2.0073 0.8543 -0.8384 19378TIP3 OH214707 4.785 4.697 9.944 0.0054 -0.4316 0.4113 19378TIP3 H114708 4.815 4.622 9.893 2.5192 -0.5970 1.9794 19378TIP3 H214709 4.791 4.669 10.035 -1.5604 0.8217 0.9540 19379TIP3 OH214710 10.570 4.840 13.360 0.5852 0.6386 -0.0754 19379TIP3 H114711 10.582 4.862 13.452 0.2351 1.0765 -0.1293 19379TIP3 H214712 10.618 4.758 13.348 -1.2059 -0.6410 1.0364 19380TIP3 OH214713 0.509 10.573 1.293 -0.2081 0.1674 0.8118 19380TIP3 H114714 0.468 10.659 1.303 -1.0278 0.1831 -1.8804 19380TIP3 H214715 0.603 10.593 1.284 -0.4305 0.8524 -0.1896 19381TIP3 OH214716 7.463 11.363 1.728 -0.0548 -0.2054 0.5470 19381TIP3 H114717 7.472 11.330 1.639 -0.9430 0.6844 0.1177 19381TIP3 H214718 7.464 11.284 1.783 0.9484 -0.7317 -0.1884 19382TIP3 OH214719 3.966 0.487 0.714 -0.0868 0.3781 -0.4769 19382TIP3 H114720 4.033 0.533 0.664 1.3139 1.9842 2.6624 19382TIP3 H214721 4.014 0.423 0.766 -1.1721 0.4766 0.6956 19383TIP3 OH214722 10.535 9.411 10.861 -0.0624 -0.4183 -0.1583 19383TIP3 H114723 10.456 9.386 10.813 -1.3862 2.4913 0.2357 19383TIP3 H214724 10.607 9.394 10.801 -1.0153 -2.5134 -0.7904 19384TIP3 OH214725 8.727 4.376 10.747 0.3066 0.0111 0.1176 19384TIP3 H114726 8.664 4.348 10.680 1.2683 0.2503 -0.9173 19384TIP3 H214727 8.767 4.455 10.710 -1.7381 2.4261 2.5702 19385TIP3 OH214728 2.756 4.464 10.894 0.1063 0.5177 0.4443 19385TIP3 H114729 2.665 4.461 10.923 -0.7810 1.6884 -1.9296 19385TIP3 H214730 2.757 4.413 10.813 1.3866 1.1407 0.0411 19386TIP3 OH214731 8.260 0.941 0.331 0.6034 -0.4763 0.3199 19386TIP3 H114732 8.351 0.934 0.358 0.6253 -0.4994 0.2384 19386TIP3 H214733 8.263 0.971 0.240 0.5569 -1.6161 -0.0688 19387TIP3 OH214734 0.366 0.938 1.676 -0.1404 0.0140 -0.4982 19387TIP3 H114735 0.414 0.996 1.617 -1.0284 0.3236 -0.9273 19387TIP3 H214736 0.274 0.949 1.652 -0.3385 -1.4490 -0.4651 19388TIP3 OH214737 7.704 10.762 3.899 0.1690 0.3218 -0.0136 19388TIP3 H114738 7.707 10.848 3.941 -0.1001 -0.2644 1.2418 19388TIP3 H214739 7.715 10.699 3.971 -4.7031 -0.9226 -0.0213 19389TIP3 OH214740 6.634 9.891 12.687 0.2028 -0.0563 0.1572 19389TIP3 H114741 6.602 9.956 12.624 0.0641 0.8160 1.0904 19389TIP3 H214742 6.705 9.847 12.642 0.6869 1.1553 -0.3156 19390TIP3 OH214743 4.779 8.083 1.183 -0.3765 -0.1965 -1.0220 19390TIP3 H114744 4.834 8.019 1.137 -0.8182 0.2502 -2.1885 19390TIP3 H214745 4.692 8.072 1.146 -0.8368 -0.0851 -0.0117 19391TIP3 OH214746 10.423 1.497 1.057 0.0049 -0.1050 0.5361 19391TIP3 H114747 10.488 1.436 1.022 0.2971 0.9891 -0.9015 19391TIP3 H214748 10.474 1.572 1.087 -0.3902 -0.3519 1.9119 19392TIP3 OH214749 0.814 3.774 2.793 -0.2271 0.9815 -0.2367 19392TIP3 H114750 0.844 3.769 2.884 0.9883 -4.6427 -0.5807 19392TIP3 H214751 0.893 3.794 2.743 0.0522 0.0080 -0.2190 19393TIP3 OH214752 10.883 7.726 2.276 -0.3929 0.0207 -0.3801 19393TIP3 H114753 10.792 7.722 2.245 -0.7506 -2.0085 0.7571 19393TIP3 H214754 10.917 7.637 2.263 0.8009 0.2266 1.0239 19394TIP3 OH214755 7.044 10.001 12.320 -0.0119 -0.1095 -0.0945 19394TIP3 H114756 7.064 9.908 12.306 -0.0871 -0.0390 -0.7017 19394TIP3 H214757 7.116 10.033 12.375 0.9243 -0.1500 -1.2534 19395TIP3 OH214758 6.994 1.862 8.226 0.1622 -0.0504 0.0083 19395TIP3 H114759 7.055 1.792 8.249 3.6339 2.7082 0.0359 19395TIP3 H214760 7.014 1.882 8.135 0.8225 2.1817 0.5722 19396TIP3 OH214761 4.051 2.779 9.823 -0.0632 -0.1577 0.0935 19396TIP3 H114762 4.107 2.811 9.893 0.5117 -3.0842 1.0918 19396TIP3 H214763 4.111 2.744 9.757 -0.5737 2.7641 -2.1506 19397TIP3 OH214764 7.153 0.209 9.279 0.0405 -0.3387 -0.3792 19397TIP3 H114765 7.192 0.204 9.191 1.5765 1.6189 0.1253 19397TIP3 H214766 7.117 0.297 9.285 0.4543 -0.2440 1.1489 19398TIP3 OH214767 9.087 4.458 4.082 -0.8552 0.3603 -0.1085 19398TIP3 H114768 9.127 4.480 4.166 -1.4986 1.5412 -0.0865 19398TIP3 H214769 9.101 4.536 4.027 0.0272 -0.5914 -1.2923 19399TIP3 OH214770 5.498 3.054 3.283 -0.3898 -0.0107 -0.1851 19399TIP3 H114771 5.496 3.136 3.333 1.1421 1.7004 -2.6829 19399TIP3 H214772 5.591 3.039 3.267 -0.5894 -2.5752 0.5688 19400TIP3 OH214773 6.648 2.839 13.095 -0.1661 0.1151 -0.2786 19400TIP3 H114774 6.664 2.752 13.059 -2.0594 -0.7171 0.7435 19400TIP3 H214775 6.692 2.838 13.180 0.7044 0.5621 -0.7100 19401TIP3 OH214776 0.619 11.523 9.481 0.5248 -0.0185 0.1937 19401TIP3 H114777 0.532 11.510 9.443 -0.3583 3.4712 0.6235 19401TIP3 H214778 0.616 11.476 9.564 -0.8437 -0.2815 0.0219 19402TIP3 OH214779 5.664 4.824 9.284 -0.3179 -0.0671 -0.1990 19402TIP3 H114780 5.744 4.850 9.331 -0.8532 0.7016 0.3254 19402TIP3 H214781 5.654 4.731 9.304 0.5482 -0.2181 -0.4301 19403TIP3 OH214782 1.885 5.077 9.879 0.6176 0.3841 0.5236 19403TIP3 H114783 1.796 5.105 9.860 0.8893 -0.7458 -3.0397 19403TIP3 H214784 1.875 5.008 9.944 -1.2321 -0.4607 -0.5894 19404TIP3 OH214785 6.577 5.245 10.160 0.1689 -0.7264 0.2091 19404TIP3 H114786 6.667 5.275 10.178 -0.7631 1.4710 1.5912 19404TIP3 H214787 6.544 5.216 10.245 -0.6181 -1.0325 -0.1885 19405TIP3 OH214788 5.438 1.174 12.302 -0.1874 -0.3394 0.3326 19405TIP3 H114789 5.527 1.204 12.322 -0.3582 0.8066 -0.5199 19405TIP3 H214790 5.394 1.172 12.387 -0.4415 2.8715 0.4073 19406TIP3 OH214791 4.341 1.434 3.378 -0.0860 0.1961 -0.0781 19406TIP3 H114792 4.256 1.391 3.372 0.0314 0.0957 -1.3478 19406TIP3 H214793 4.371 1.440 3.287 0.8344 1.0891 0.2653 19407TIP3 OH214794 8.306 8.433 2.495 -0.1650 -0.0881 -0.3038 19407TIP3 H114795 8.391 8.456 2.456 0.2283 1.9004 1.5149 19407TIP3 H214796 8.243 8.487 2.449 -0.1276 0.0488 -0.1948 19408TIP3 OH214797 1.586 1.971 0.222 0.4297 0.0665 -0.8430 19408TIP3 H114798 1.640 2.049 0.232 -0.0588 0.4902 -1.4790 19408TIP3 H214799 1.498 2.004 0.205 0.2355 -0.6207 -1.2174 19409TIP3 OH214800 7.527 1.558 9.689 -1.3459 0.0210 0.3267 19409TIP3 H114801 7.467 1.541 9.762 0.3703 0.2596 1.8627 19409TIP3 H214802 7.592 1.488 9.695 2.3209 3.2132 2.9428 19410TIP3 OH214803 2.188 8.205 10.559 0.0211 0.7911 0.0594 19410TIP3 H114804 2.222 8.169 10.640 -0.6597 1.5896 0.7156 19410TIP3 H214805 2.133 8.279 10.586 -0.1713 1.1088 -1.1232 19411TIP3 OH214806 1.023 0.383 10.272 0.7630 -0.6581 -0.0492 19411TIP3 H114807 0.932 0.412 10.265 0.7414 -0.2034 1.7271 19411TIP3 H214808 1.062 0.406 10.187 -0.6058 -0.2988 -0.6048 19412TIP3 OH214809 8.018 3.453 8.838 0.5072 -0.0119 0.0847 19412TIP3 H114810 7.981 3.371 8.806 -1.5038 0.6614 0.5043 19412TIP3 H214811 8.035 3.504 8.759 -0.4444 0.0319 -0.1078 19413TIP3 OH214812 9.390 3.291 0.144 -0.1398 0.2836 -0.5122 19413TIP3 H114813 9.460 3.282 0.209 0.3323 -1.6908 -1.2196 19413TIP3 H214814 9.407 3.375 0.102 1.7249 -0.0512 -0.5381 19414TIP3 OH214815 0.567 8.129 9.265 -0.5147 -0.1398 -0.1122 19414TIP3 H114816 0.534 8.039 9.263 2.8738 -1.5637 -1.1289 19414TIP3 H214817 0.614 8.136 9.348 -1.8645 1.2280 0.5816 19415TIP3 OH214818 10.627 5.984 10.344 0.0724 -0.1922 0.0022 19415TIP3 H114819 10.569 6.040 10.293 -0.7980 -1.1199 -0.0593 19415TIP3 H214820 10.711 6.031 10.346 -0.2276 0.4288 -1.2312 19416TIP3 OH214821 4.243 9.333 1.089 -0.4710 0.3571 0.2915 19416TIP3 H114822 4.171 9.352 1.148 -0.2711 -1.0985 1.0268 19416TIP3 H214823 4.220 9.250 1.047 -0.2325 0.9513 -1.1013 19417TIP3 OH214824 4.179 4.163 1.449 0.0802 0.0793 0.3507 19417TIP3 H114825 4.123 4.156 1.526 -0.1186 -1.2277 0.1152 19417TIP3 H214826 4.228 4.244 1.463 1.0124 -0.7622 2.5195 19418TIP3 OH214827 4.358 0.911 11.977 -0.1064 0.2689 0.5118 19418TIP3 H114828 4.338 0.849 11.907 -0.8007 0.0635 0.8838 19418TIP3 H214829 4.442 0.882 12.012 -1.1908 -1.5052 1.7893 19419TIP3 OH214830 1.545 4.922 1.162 0.3910 -0.0000 0.2530 19419TIP3 H114831 1.594 4.915 1.244 1.1254 -1.4875 -0.2606 19419TIP3 H214832 1.456 4.894 1.185 0.6793 -0.7625 0.5008 19420TIP3 OH214833 4.387 9.023 11.601 -0.0630 0.7325 0.4071 19420TIP3 H114834 4.449 8.989 11.665 -0.6783 1.6686 1.5516 19420TIP3 H214835 4.340 8.946 11.568 1.5354 0.0386 -0.3414 19421TIP3 OH214836 0.963 9.696 2.040 0.2421 0.2586 -0.3799 19421TIP3 H114837 0.997 9.674 2.127 0.7873 -0.6747 -0.8162 19421TIP3 H214838 0.911 9.775 2.054 1.4302 0.9068 0.5567 19422TIP3 OH214839 9.571 10.234 0.350 0.2118 0.0984 0.8334 19422TIP3 H114840 9.531 10.274 0.428 -0.0053 1.6341 -0.0274 19422TIP3 H214841 9.498 10.220 0.290 0.5873 0.5088 0.2632 19423TIP3 OH214842 8.360 0.399 2.129 0.7209 -0.5330 0.0227 19423TIP3 H114843 8.426 0.329 2.122 -0.1781 -1.2559 -1.5895 19423TIP3 H214844 8.411 0.480 2.121 1.4782 -1.0663 -0.7690 19424TIP3 OH214845 2.429 1.903 11.033 0.1207 -0.2740 -0.0338 19424TIP3 H114846 2.382 1.935 11.110 0.7514 1.6416 -0.3761 19424TIP3 H214847 2.420 1.974 10.969 0.4602 -1.3996 -1.3773 19425TIP3 OH214848 10.049 4.416 9.327 -0.1878 0.1134 -0.0872 19425TIP3 H114849 10.143 4.410 9.312 -0.1111 -0.4247 0.5691 19425TIP3 H214850 10.018 4.326 9.326 -0.7776 0.3129 -0.7328 19426TIP3 OH214851 8.781 11.585 11.060 -0.2759 -0.6359 0.0358 19426TIP3 H114852 8.686 11.581 11.052 -0.3537 0.8122 -0.0765 19426TIP3 H214853 8.814 11.540 10.982 -0.8669 -0.8926 -0.0679 19427TIP3 OH214854 5.184 3.280 9.799 0.1607 0.3609 0.3479 19427TIP3 H114855 5.175 3.205 9.859 0.1389 0.3669 0.3526 19427TIP3 H214856 5.098 3.322 9.800 0.5111 1.1064 1.2980 19428TIP3 OH214857 8.645 10.924 0.160 -0.1691 0.1939 -0.6384 19428TIP3 H114858 8.728 10.878 0.172 -0.1736 -0.1284 -1.6909 19428TIP3 H214859 8.670 11.014 0.142 0.0190 -0.0416 -1.6685 19429TIP3 OH214860 2.351 6.220 13.283 0.2298 -0.2012 0.4574 19429TIP3 H114861 2.302 6.205 13.202 -0.8412 -0.4885 1.1383 19429TIP3 H214862 2.285 6.250 13.346 0.7630 -1.4000 1.6454 19430TIP3 OH214863 6.716 0.070 5.092 -0.3016 0.1155 -0.1423 19430TIP3 H114864 6.650 0.013 5.053 -0.9071 0.3855 0.4671 19430TIP3 H214865 6.670 0.151 5.111 0.7231 1.0994 -1.6576 19431TIP3 OH214866 3.844 11.295 3.456 -0.3315 -0.2027 0.2822 19431TIP3 H114867 3.757 11.275 3.420 -0.3932 -0.9368 0.8116 19431TIP3 H214868 3.878 11.210 3.485 -0.3411 0.3646 2.0660 19432TIP3 OH214869 2.546 4.048 2.201 -0.0569 0.4324 -0.5292 19432TIP3 H114870 2.464 4.030 2.155 0.8547 0.0071 -2.0462 19432TIP3 H214871 2.539 3.999 2.283 -1.1954 0.1905 -0.7548 19433TIP3 OH214872 8.250 2.435 2.140 -0.0856 -0.0298 -0.0103 19433TIP3 H114873 8.192 2.364 2.168 -0.6213 0.1584 -0.6332 19433TIP3 H214874 8.209 2.514 2.175 0.0956 0.0476 0.0256 19434TIP3 OH214875 6.729 10.457 10.134 0.3376 0.5676 0.1313 19434TIP3 H114876 6.801 10.471 10.197 -0.4704 -0.2930 1.2959 19434TIP3 H214877 6.770 10.410 10.062 1.2340 1.3305 0.1063 19435TIP3 OH214878 7.102 7.783 12.984 0.2816 -0.5689 -0.3857 19435TIP3 H114879 7.064 7.740 13.061 -0.5213 1.5991 0.5165 19435TIP3 H214880 7.033 7.777 12.917 0.3973 -1.1376 -0.4616 19436TIP3 OH214881 1.831 1.609 1.044 -0.5389 0.2001 -0.0348 19436TIP3 H114882 1.844 1.575 1.132 -2.1038 0.2261 0.2297 19436TIP3 H214883 1.914 1.653 1.022 0.1917 -0.5906 1.0417 19437TIP3 OH214884 9.992 0.951 1.079 -0.1383 -0.1177 0.3250 19437TIP3 H114885 10.063 0.924 1.021 -0.4492 -3.8999 1.4714 19437TIP3 H214886 9.956 1.029 1.037 0.5271 -1.7908 -3.8435 19438TIP3 OH214887 10.097 3.865 11.774 0.0623 -0.3860 0.1634 19438TIP3 H114888 10.045 3.838 11.699 1.2562 0.8170 -1.1361 19438TIP3 H214889 10.088 3.960 11.777 1.7188 -0.2103 0.2395 19439TIP3 OH214890 7.407 9.008 12.807 -0.0451 -0.1235 0.0910 19439TIP3 H114891 7.396 9.023 12.713 -0.8936 1.7669 0.4333 19439TIP3 H214892 7.481 9.064 12.831 0.9098 -1.4614 0.3945 19440TIP3 OH214893 8.286 0.059 10.112 -0.5700 0.1516 0.5365 19440TIP3 H114894 8.325 0.041 10.198 1.8186 1.9354 -0.0688 19440TIP3 H214895 8.200 0.096 10.132 0.2298 1.2086 2.2242 19441TIP3 OH214896 8.556 0.824 2.593 0.3371 0.0468 -0.7719 19441TIP3 H114897 8.468 0.860 2.602 0.1731 -0.4922 -0.1584 19441TIP3 H214898 8.592 0.827 2.681 0.9467 0.2965 -1.0279 19442TIP3 OH214899 7.614 7.892 9.426 0.0336 -0.0978 -0.4736 19442TIP3 H114900 7.700 7.879 9.385 -0.3629 -1.8224 -0.8511 19442TIP3 H214901 7.634 7.915 9.517 0.9037 -0.5590 -0.5382 19443TIP3 OH214902 6.382 10.950 3.509 0.4979 0.4360 0.1531 19443TIP3 H114903 6.358 10.981 3.422 1.8625 0.6419 -0.1727 19443TIP3 H214904 6.453 10.888 3.494 0.3516 0.0324 1.0778 19444TIP3 OH214905 10.506 2.085 12.801 0.4408 -0.3976 0.2267 19444TIP3 H114906 10.563 2.140 12.748 0.7958 -0.6430 0.3463 19444TIP3 H214907 10.515 1.997 12.763 -0.6301 -0.2620 -0.3770 19445TIP3 OH214908 0.470 9.518 3.342 0.1486 0.0387 -0.8534 19445TIP3 H114909 0.544 9.572 3.368 -0.4728 -0.1218 1.4746 19445TIP3 H214910 0.469 9.446 3.405 -1.3449 -0.5460 -1.4940 19446TIP3 OH214911 1.193 1.121 4.669 0.3194 -0.4135 0.4258 19446TIP3 H114912 1.233 1.068 4.738 -0.6690 -1.0300 0.5420 19446TIP3 H214913 1.137 1.183 4.716 1.6836 0.9899 0.3142 19447TIP3 OH214914 8.236 0.197 9.158 -0.0065 0.5721 -0.0796 19447TIP3 H114915 8.325 0.193 9.122 -0.1020 -2.0947 -0.2226 19447TIP3 H214916 8.206 0.106 9.157 -2.9089 1.4408 -0.3832 19448TIP3 OH214917 5.498 5.264 1.068 0.1430 0.3858 0.2761 19448TIP3 H114918 5.524 5.187 1.018 1.5227 0.5574 0.6638 19448TIP3 H214919 5.575 5.284 1.121 -0.6148 1.3349 1.0468 19449TIP3 OH214920 9.775 2.987 12.124 -0.0521 0.3119 -0.0566 19449TIP3 H114921 9.742 3.019 12.208 -1.4646 0.8369 -0.7847 19449TIP3 H214922 9.851 3.043 12.105 0.7167 -0.2687 1.1800 19450TIP3 OH214923 5.497 3.968 10.218 -0.8693 -0.0097 0.0469 19450TIP3 H114924 5.505 3.898 10.154 0.8975 1.0995 -1.0331 19450TIP3 H214925 5.586 3.981 10.251 -0.9651 2.2709 -0.4217 19451TIP3 OH214926 2.878 0.543 1.540 0.5744 -0.3292 0.6206 19451TIP3 H114927 2.954 0.600 1.527 1.1947 -1.1680 0.4856 19451TIP3 H214928 2.804 0.603 1.550 1.2825 0.5024 0.9346 19452TIP3 OH214929 5.852 1.494 3.705 0.5044 -0.0028 -0.4999 19452TIP3 H114930 5.815 1.411 3.674 -1.3460 0.9733 -1.0551 19452TIP3 H214931 5.874 1.542 3.626 -0.5079 0.9106 -0.2401 19453TIP3 OH214932 5.509 6.881 0.834 0.4496 0.1037 0.4214 19453TIP3 H114933 5.589 6.924 0.804 1.0289 0.6433 2.5735 19453TIP3 H214934 5.539 6.800 0.876 -0.0907 0.4159 1.4435 19454TIP3 OH214935 0.517 5.681 8.394 0.4979 -0.1069 0.3806 19454TIP3 H114936 0.490 5.763 8.435 1.3075 0.1169 0.4801 19454TIP3 H214937 0.492 5.692 8.302 1.8534 0.8508 0.0895 19455TIP3 OH214938 3.002 6.938 12.433 0.3902 -0.3013 0.1280 19455TIP3 H114939 2.916 6.950 12.475 -0.8026 0.9055 -2.4221 19455TIP3 H214940 3.064 6.979 12.493 -0.9342 -0.3515 1.5917 19456TIP3 OH214941 1.932 8.302 12.619 0.5643 -0.4419 -0.3540 19456TIP3 H114942 1.937 8.218 12.665 0.9403 -0.2084 0.0477 19456TIP3 H214943 1.893 8.281 12.535 -1.1032 -0.7257 0.4485 19457TIP3 OH214944 8.875 10.569 3.014 -0.4089 -0.2745 0.2961 19457TIP3 H114945 8.800 10.532 3.062 -0.2379 2.1014 2.6343 19457TIP3 H214946 8.952 10.530 3.056 -0.2943 -0.4104 -0.0400 19458TIP3 OH214947 9.845 0.488 1.544 0.3389 0.4806 0.4364 19458TIP3 H114948 9.908 0.461 1.611 0.1180 0.3710 0.6012 19458TIP3 H214949 9.760 0.472 1.584 0.2071 0.4309 0.1337 19459TIP3 OH214950 0.621 5.604 9.955 -0.4681 0.1085 0.2763 19459TIP3 H114951 0.620 5.541 10.026 -2.0129 -0.6097 -0.3210 19459TIP3 H214952 0.534 5.644 9.958 0.1657 1.5593 0.0637 19460TIP3 OH214953 0.881 0.212 10.485 -0.4985 -0.1713 0.5002 19460TIP3 H114954 0.822 0.284 10.506 0.4771 0.8639 -0.1674 19460TIP3 H214955 0.914 0.233 10.397 2.4590 0.4760 1.6301 19461TIP3 OH214956 7.975 9.871 0.136 0.7946 0.1898 -0.0641 19461TIP3 H114957 7.936 9.784 0.142 1.8053 -0.4831 -2.4016 19461TIP3 H214958 7.905 9.926 0.100 0.1875 0.3730 1.3217 19462TIP3 OH214959 7.326 2.891 9.249 -0.3571 0.4278 -0.0973 19462TIP3 H114960 7.314 2.818 9.309 1.7203 0.2509 0.1880 19462TIP3 H214961 7.334 2.850 9.163 -1.0659 0.4979 -0.2040 19463TIP3 OH214962 10.000 5.164 10.697 0.3556 -0.1999 0.2298 19463TIP3 H114963 9.995 5.153 10.792 0.0391 0.1593 0.2606 19463TIP3 H214964 9.983 5.077 10.662 0.5736 -0.3547 0.5055 19464TIP3 OH214965 4.515 4.243 9.728 -0.1215 -0.0193 0.1858 19464TIP3 H114966 4.467 4.278 9.653 0.0413 -0.0328 0.0767 19464TIP3 H214967 4.589 4.197 9.690 2.0925 3.0219 0.3837 19465TIP3 OH214968 8.603 0.782 3.904 0.1678 -0.4071 0.1185 19465TIP3 H114969 8.685 0.758 3.947 -0.3099 0.2984 1.5134 19465TIP3 H214970 8.629 0.819 3.820 1.2464 -0.5802 0.3612 19466TIP3 OH214971 0.502 11.228 2.461 0.6931 -0.3264 -0.4603 19466TIP3 H114972 0.519 11.167 2.532 0.3325 -1.0977 -1.0151 19466TIP3 H214973 0.586 11.271 2.445 0.3119 1.5283 1.9055 19467TIP3 OH214974 11.421 5.020 3.804 0.6364 0.3327 0.0697 19467TIP3 H114975 11.403 4.992 3.714 -1.6113 0.9900 0.2781 19467TIP3 H214976 11.508 4.983 3.823 0.0218 -2.1182 -1.4333 19468TIP3 OH214977 9.407 4.440 3.951 -0.0457 -0.4849 0.0836 19468TIP3 H114978 9.372 4.386 3.880 0.2841 0.7994 -1.1076 19468TIP3 H214979 9.333 4.496 3.977 -0.2339 -1.1146 0.9384 19469TIP3 OH214980 8.911 1.062 13.175 0.1425 -0.2678 -0.9930 19469TIP3 H114981 8.825 1.100 13.159 0.7791 1.3739 -0.6812 19469TIP3 H214982 8.915 0.987 13.116 -0.9414 0.4803 -2.0719 19470TIP3 OH214983 1.633 3.362 10.499 -0.2624 -0.1566 -0.3716 19470TIP3 H114984 1.550 3.361 10.451 -0.7185 -0.4243 0.3936 19470TIP3 H214985 1.650 3.271 10.521 0.8645 -0.2533 -1.5353 19471TIP3 OH214986 0.522 6.152 12.535 -0.0062 -0.7434 -0.3701 19471TIP3 H114987 0.473 6.073 12.512 0.1236 -0.6418 -1.0101 19471TIP3 H214988 0.523 6.152 12.631 -2.0172 -0.2810 -0.3093 19472TIP3 OH214989 6.383 1.564 2.142 0.2733 -0.2610 -0.2286 19472TIP3 H114990 6.361 1.471 2.128 -1.4179 0.1466 -0.5489 19472TIP3 H214991 6.420 1.592 2.058 -0.6264 -0.2900 -0.6504 19473TIP3 OH214992 7.397 10.552 2.844 0.2647 0.0448 -0.2037 19473TIP3 H114993 7.477 10.602 2.864 -0.7460 1.0950 1.4992 19473TIP3 H214994 7.428 10.464 2.824 1.7910 -0.0025 1.9965 19474TIP3 OH214995 0.407 10.683 13.548 0.0535 -0.5880 -0.1258 19474TIP3 H114996 0.494 10.654 13.523 0.2526 -0.2540 0.1681 19474TIP3 H214997 0.417 10.777 13.566 -0.2524 -0.6576 0.4139 19475TIP3 OH214998 2.982 3.436 3.696 -0.6962 0.2277 0.3007 19475TIP3 H114999 3.043 3.424 3.624 -0.1588 -1.0100 0.9277 19475TIP3 H215000 2.910 3.486 3.658 0.3281 1.0291 -0.6504 19476TIP3 OH215001 8.538 5.309 11.336 0.2850 -0.5114 0.1404 19476TIP3 H115002 8.461 5.365 11.345 0.4137 -0.5544 1.8337 19476TIP3 H215003 8.543 5.290 11.242 -1.5088 -0.1757 -0.0619 19477TIP3 OH215004 5.717 0.332 4.334 0.3123 -0.0959 0.6534 19477TIP3 H115005 5.698 0.385 4.412 3.5568 0.8952 0.8826 19477TIP3 H215006 5.811 0.315 4.339 0.6338 -0.0256 -3.0517 19478TIP3 OH215007 5.484 3.094 1.886 0.1329 0.3629 -0.1615 19478TIP3 H115008 5.510 3.183 1.861 1.1699 -0.0300 -0.5711 19478TIP3 H215009 5.397 3.082 1.848 0.3550 0.9003 -0.8495 19479TIP3 OH215010 7.874 1.828 12.971 0.5485 -0.2137 0.3294 19479TIP3 H115011 7.799 1.886 12.953 1.5455 0.5812 -1.5611 19479TIP3 H215012 7.941 1.887 13.007 1.8709 0.0859 -2.3923 19480TIP3 OH215013 3.953 9.325 3.190 0.4030 -0.2614 -0.2848 19480TIP3 H115014 4.044 9.295 3.190 0.0765 -1.3228 -1.6817 19480TIP3 H215015 3.959 9.419 3.172 1.3301 0.2997 2.4048 19481TIP3 OH215016 10.193 9.812 0.551 0.0785 0.0263 0.4333 19481TIP3 H115017 10.271 9.758 0.564 1.2232 1.5204 0.1123 19481TIP3 H215018 10.121 9.759 0.583 1.4677 -0.6583 2.6357 19482TIP3 OH215019 6.579 5.276 13.419 -0.0194 0.2248 0.4382 19482TIP3 H115020 6.528 5.257 13.498 0.7847 0.7940 1.1091 19482TIP3 H215021 6.520 5.330 13.365 -2.2726 -3.6347 -1.4065 19483TIP3 OH215022 4.477 5.891 3.759 0.0477 0.4554 -0.1295 19483TIP3 H115023 4.425 5.817 3.728 -1.1431 1.6118 -0.9910 19483TIP3 H215024 4.441 5.912 3.845 0.1919 0.2276 -0.0123 19484TIP3 OH215025 2.112 9.917 10.767 0.6939 0.0077 0.1227 19484TIP3 H115026 2.073 9.896 10.851 0.3024 1.2491 0.2681 19484TIP3 H215027 2.186 9.974 10.788 -0.4189 1.7506 -0.4272 19485TIP3 OH215028 2.774 0.065 3.047 -0.0539 -0.5414 0.3644 19485TIP3 H115029 2.750 0.158 3.051 -2.5420 -0.9388 -2.2094 19485TIP3 H215030 2.774 0.036 3.138 0.1970 1.8282 1.1773 19486TIP3 OH215031 4.667 5.604 13.440 0.1232 -0.4648 0.5352 19486TIP3 H115032 4.665 5.658 13.519 2.4242 0.3833 0.0790 19486TIP3 H215033 4.755 5.565 13.439 0.1363 -0.4939 -1.5597 19487TIP3 OH215034 9.679 8.506 11.467 -0.3052 -0.1003 0.2357 19487TIP3 H115035 9.626 8.451 11.408 -0.3669 0.2467 -0.0368 19487TIP3 H215036 9.697 8.450 11.542 0.3483 -0.7900 -0.4169 19488TIP3 OH215037 11.282 3.231 8.526 0.1438 -0.5131 -0.5792 19488TIP3 H115038 11.334 3.197 8.453 0.8325 0.9449 -0.8063 19488TIP3 H215039 11.339 3.223 8.603 -0.1565 -1.0130 -0.4088 19489TIP3 OH215040 6.428 6.060 1.370 -0.1156 0.2881 -0.5870 19489TIP3 H115041 6.417 6.139 1.423 -0.4102 0.9337 -1.5767 19489TIP3 H215042 6.351 6.007 1.390 1.0179 -0.6737 1.5482 19490TIP3 OH215043 10.152 7.850 13.199 0.3959 0.8059 -0.5103 19490TIP3 H115044 10.146 7.872 13.106 0.1813 -0.2708 -0.7548 19490TIP3 H215045 10.226 7.903 13.231 0.7413 0.8601 -1.3784 19491TIP3 OH215046 10.236 4.780 2.070 -0.0649 0.2077 -0.0322 19491TIP3 H115047 10.306 4.835 2.105 0.6660 -0.8446 0.2012 19491TIP3 H215048 10.281 4.711 2.021 -0.8630 -1.0757 0.9675 19492TIP3 OH215049 8.429 6.386 0.705 -0.0132 0.0830 -0.1001 19492TIP3 H115050 8.463 6.321 0.645 -0.0253 -1.1113 1.1342 19492TIP3 H215051 8.369 6.438 0.653 -0.8315 -1.5775 -0.8738 19493TIP3 OH215052 2.181 8.096 12.228 0.0403 -0.4880 0.0752 19493TIP3 H115053 2.143 8.184 12.227 0.3140 -0.3721 -0.0429 19493TIP3 H215054 2.112 8.041 12.190 0.4319 -0.0938 -1.2720 19494TIP3 OH215055 7.703 9.168 2.728 -0.3464 -0.2199 -0.6139 19494TIP3 H115056 7.688 9.142 2.819 -0.0771 0.9830 -0.2096 19494TIP3 H215057 7.748 9.094 2.688 0.3282 -0.4015 0.4764 19495TIP3 OH215058 0.195 8.819 2.731 -0.3151 0.2466 0.2317 19495TIP3 H115059 0.284 8.807 2.698 -0.0990 1.0914 0.4839 19495TIP3 H215060 0.139 8.787 2.660 0.1935 -1.7454 0.6851 19496TIP3 OH215061 11.044 9.208 10.153 0.2895 -0.2621 -0.4892 19496TIP3 H115062 10.990 9.251 10.086 0.1775 0.9705 0.3493 19496TIP3 H215063 11.133 9.214 10.119 0.3417 1.1220 -0.1787 19497TIP3 OH215064 3.796 10.380 12.828 0.1888 0.3530 -0.2506 19497TIP3 H115065 3.856 10.355 12.758 -0.7908 0.1055 -1.0266 19497TIP3 H215066 3.753 10.299 12.853 0.2148 0.5171 0.3382 19498TIP3 OH215067 7.601 2.320 2.344 0.1106 0.3200 -0.0541 19498TIP3 H115068 7.690 2.341 2.372 1.1680 -1.5508 -1.7796 19498TIP3 H215069 7.585 2.379 2.270 -0.4183 1.1906 0.7333 19499TIP3 OH215070 2.612 7.642 10.319 0.2631 0.1683 0.6031 19499TIP3 H115071 2.568 7.720 10.353 -0.6249 0.0267 -0.1566 19499TIP3 H215072 2.670 7.676 10.251 0.1453 0.2049 0.5195 19500TIP3 OH215073 0.423 10.529 3.304 -0.4126 -0.9248 -0.1539 19500TIP3 H115074 0.438 10.514 3.210 1.2006 -0.5428 0.0214 19500TIP3 H215075 0.508 10.515 3.345 -0.9707 -0.5268 1.1980 19501TIP3 OH215076 7.071 8.709 1.008 0.2017 -0.3120 -0.1402 19501TIP3 H115077 7.071 8.621 0.971 0.0000 -0.4015 0.0688 19501TIP3 H215078 7.029 8.699 1.094 -2.1615 0.4134 -1.1386 19502TIP3 OH215079 4.287 2.497 4.476 0.6946 0.0886 0.3509 19502TIP3 H115080 4.205 2.532 4.441 0.9717 -2.0202 -2.8701 19502TIP3 H215081 4.352 2.565 4.460 0.4566 -0.1421 -1.8468 19503TIP3 OH215082 7.310 9.206 3.934 -0.0466 -0.0477 -0.0228 19503TIP3 H115083 7.348 9.283 3.976 0.5440 0.1306 -0.8495 19503TIP3 H215084 7.218 9.206 3.961 0.1044 0.5704 0.5138 19504TIP3 OH215085 1.338 9.738 4.433 0.0401 0.2712 -0.6901 19504TIP3 H115086 1.360 9.683 4.358 2.3906 -2.1380 1.5494 19504TIP3 H215087 1.406 9.805 4.435 1.1794 -0.8610 0.3095 19505TIP3 OH215088 2.614 6.990 3.692 0.0543 0.0544 -0.0185 19505TIP3 H115089 2.551 6.919 3.704 -0.4979 0.4614 -0.4335 19505TIP3 H215090 2.582 7.038 3.616 2.7302 -1.7168 -2.4840 19506TIP3 OH215091 2.711 6.496 12.330 -0.1060 -0.0121 -0.1290 19506TIP3 H115092 2.747 6.572 12.284 0.1421 0.2000 0.4012 19506TIP3 H215093 2.762 6.491 12.411 -1.2449 0.2810 0.6346 19507TIP3 OH215094 6.887 7.628 4.143 -0.3869 -0.3916 0.4682 19507TIP3 H115095 6.870 7.669 4.058 -1.3933 -1.0933 0.3117 19507TIP3 H215096 6.949 7.687 4.187 -0.3811 0.3229 -0.4782 19508TIP3 OH215097 6.858 8.342 2.805 -0.1114 0.3898 0.5199 19508TIP3 H115098 6.769 8.360 2.832 -0.5302 -0.6621 -0.0856 19508TIP3 H215099 6.910 8.412 2.843 -1.4665 2.2270 -0.8442 19509TIP3 OH215100 8.415 2.162 1.409 -0.0541 -0.4827 0.2731 19509TIP3 H115101 8.394 2.154 1.502 1.0188 -0.2603 0.5463 19509TIP3 H215102 8.509 2.146 1.404 0.1593 0.9144 -0.5891 19510TIP3 OH215103 10.007 3.423 10.476 -0.0050 -0.0651 -0.5566 19510TIP3 H115104 10.101 3.438 10.464 0.1951 -1.9494 -1.6942 19510TIP3 H215105 10.001 3.366 10.553 -0.1925 -0.1564 -0.6379 19511TIP3 OH215106 7.224 7.942 12.077 0.1501 0.2830 0.4703 19511TIP3 H115107 7.209 7.944 11.982 1.1774 -1.4814 0.2333 19511TIP3 H215108 7.157 7.883 12.111 -0.4717 1.2241 0.9212 19512TIP3 OH215109 7.238 1.067 1.210 -0.4194 -0.3274 -0.0495 19512TIP3 H115110 7.231 1.130 1.139 -0.8715 -1.2444 -0.8517 19512TIP3 H215111 7.152 1.067 1.252 -0.0688 0.4217 0.7100 19513TIP3 OH215112 2.426 1.174 5.411 -0.1411 -0.2804 -0.3495 19513TIP3 H115113 2.463 1.231 5.344 -0.6734 0.1324 -0.2982 19513TIP3 H215114 2.492 1.106 5.424 0.7097 0.5666 -0.0913 19514TIP3 OH215115 8.341 1.022 12.048 0.5593 0.3778 -0.4774 19514TIP3 H115116 8.322 1.031 11.955 0.5974 0.3707 -0.4858 19514TIP3 H215117 8.290 1.091 12.090 0.3612 0.2344 -0.4791 19515TIP3 OH215118 11.645 1.494 11.865 -0.3140 -0.6920 -0.3687 19515TIP3 H115119 11.625 1.501 11.958 -1.1767 4.6368 -0.6376 19515TIP3 H215120 11.559 1.487 11.822 -0.2865 1.0825 -0.7962 19516TIP3 OH215121 7.978 0.686 9.480 -0.0315 0.3141 -0.5184 19516TIP3 H115122 8.003 0.740 9.555 2.0527 0.8895 -1.5473 19516TIP3 H215123 8.009 0.735 9.403 -0.2832 -1.1848 -1.6213 19517TIP3 OH215124 2.006 3.193 4.154 -0.4612 0.1834 0.0345 19517TIP3 H115125 1.923 3.237 4.174 0.0944 0.7518 1.2078 19517TIP3 H215126 2.059 3.259 4.110 -0.6371 -0.2001 -0.7750 19518TIP3 OH215127 1.635 9.186 10.124 0.4045 0.6871 0.3175 19518TIP3 H115128 1.678 9.249 10.183 -1.5749 1.5318 0.9731 19518TIP3 H215129 1.564 9.237 10.084 -0.9713 -1.0056 0.5145 19519TIP3 OH215130 0.129 1.734 10.227 -0.0229 0.1111 -0.1212 19519TIP3 H115131 0.097 1.817 10.262 -1.0011 -0.3795 0.1809 19519TIP3 H215132 0.134 1.676 10.304 -0.8125 -0.5547 -0.5537 19520TIP3 OH215133 4.888 0.989 4.616 0.5539 0.2963 0.4441 19520TIP3 H115134 4.911 0.968 4.526 0.4498 -1.4835 0.7986 19520TIP3 H215135 4.930 1.073 4.633 1.4733 0.1376 -0.9235 19521TIP3 OH215136 8.333 0.498 10.145 0.6905 0.0309 -0.7074 19521TIP3 H115137 8.291 0.582 10.126 -0.4655 -0.5060 -0.6208 19521TIP3 H215138 8.422 0.521 10.171 0.5126 1.1973 -1.0706 19522TIP3 OH215139 9.911 8.627 9.916 0.5174 -0.4049 0.0157 19522TIP3 H115140 9.856 8.549 9.920 0.0253 -0.0368 3.7389 19522TIP3 H215141 9.852 8.699 9.937 1.7653 0.3580 1.0908 19523TIP3 OH215142 2.949 3.923 10.562 -0.2370 0.5224 -0.0847 19523TIP3 H115143 2.976 3.974 10.638 -0.8918 1.4831 -0.4812 19523TIP3 H215144 2.854 3.936 10.556 -0.5794 -1.3916 0.2643 19524TIP3 OH215145 3.905 3.579 11.845 0.0171 -0.0739 0.2837 19524TIP3 H115146 3.822 3.531 11.851 0.1516 -0.2332 0.8808 19524TIP3 H215147 3.944 3.549 11.763 -0.2274 -0.4535 0.3038 19525TIP3 OH215148 3.870 0.733 2.401 -0.1117 0.4026 -0.3569 19525TIP3 H115149 3.960 0.705 2.418 -0.0429 1.5311 1.3661 19525TIP3 H215150 3.861 0.815 2.449 -1.9670 0.5005 -0.7979 19526TIP3 OH215151 6.744 5.345 8.660 0.3622 0.6506 0.9155 19526TIP3 H115152 6.679 5.368 8.726 -0.9304 -0.7423 0.1855 19526TIP3 H215153 6.706 5.272 8.612 1.9518 0.5755 -0.3501 19527TIP3 OH215154 9.084 8.482 0.825 0.1836 0.8727 -0.3602 19527TIP3 H115155 9.022 8.493 0.752 -0.9628 -1.6703 0.1435 19527TIP3 H215156 9.031 8.447 0.897 2.2442 -2.3215 -0.1931 19528TIP3 OH215157 7.297 7.293 2.119 0.0720 0.4884 0.2133 19528TIP3 H115158 7.249 7.363 2.074 -0.6124 0.6072 1.1046 19528TIP3 H215159 7.251 7.213 2.095 -0.0164 0.5014 0.3397 19529TIP3 OH215160 8.246 2.298 3.935 -0.1966 -0.4007 -0.3841 19529TIP3 H115161 8.279 2.347 3.860 -1.1271 1.7629 0.5606 19529TIP3 H215162 8.317 2.238 3.958 1.2062 0.8647 -1.2483 19530TIP3 OH215163 8.402 1.727 13.378 0.2008 0.0562 0.5905 19530TIP3 H115164 8.495 1.746 13.378 0.2178 0.1486 -1.0974 19530TIP3 H215165 8.361 1.806 13.415 0.7321 0.4601 0.3299 19531TIP3 OH215166 10.528 3.418 8.929 -0.3575 -0.4932 1.2189 19531TIP3 H115167 10.454 3.460 8.974 0.8815 2.7346 0.5192 19531TIP3 H215168 10.514 3.438 8.837 1.9823 1.4793 1.1733 19532TIP3 OH215169 7.145 11.630 11.063 -0.1309 0.3761 0.4190 19532TIP3 H115170 7.121 11.538 11.052 -1.5599 0.6682 0.9170 19532TIP3 H215171 7.064 11.678 11.050 -0.2935 1.3227 3.9043 19533TIP3 OH215172 11.117 0.532 9.564 -0.3908 0.4352 -0.5152 19533TIP3 H115173 11.036 0.577 9.590 1.0235 1.6163 2.1679 19533TIP3 H215174 11.088 0.445 9.539 -2.5689 1.0125 -0.2490 19534TIP3 OH215175 7.291 1.998 3.719 -0.6694 -0.4575 -0.5194 19534TIP3 H115176 7.218 2.026 3.665 -0.6973 -1.5160 -1.0579 19534TIP3 H215177 7.357 1.967 3.657 -0.0665 -0.2420 -0.0091 19535TIP3 OH215178 10.878 5.135 13.293 -0.4521 0.6316 0.0677 19535TIP3 H115179 10.912 5.052 13.259 0.7563 0.1095 2.3186 19535TIP3 H215180 10.793 5.145 13.251 -0.8674 -2.0489 0.1030 19536TIP3 OH215181 0.479 0.491 8.473 -0.0070 0.6639 0.4257 19536TIP3 H115182 0.545 0.527 8.531 0.9115 -1.0401 0.4897 19536TIP3 H215183 0.522 0.417 8.429 -1.5079 0.2263 -0.3916 19537TIP3 OH215184 0.766 7.941 11.177 -0.0866 0.1007 -0.7175 19537TIP3 H115185 0.720 7.857 11.169 0.0963 0.0344 -1.1119 19537TIP3 H215186 0.850 7.926 11.134 0.3353 0.2011 0.0515 19538TIP3 OH215187 11.095 5.067 1.471 0.1893 0.3896 0.1211 19538TIP3 H115188 11.111 5.158 1.445 1.6220 0.0436 -0.3429 19538TIP3 H215189 11.075 5.022 1.389 -1.1970 0.3953 0.4371 19539TIP3 OH215190 11.541 9.877 10.391 -0.6896 -0.5403 0.5258 19539TIP3 H115191 11.560 9.829 10.310 3.2997 0.0430 0.9278 19539TIP3 H215192 11.534 9.968 10.364 2.1413 -0.1390 0.8616 19540TIP3 OH215193 10.770 8.932 2.124 0.2384 0.8228 -0.1960 19540TIP3 H115194 10.744 8.914 2.034 -0.0632 -0.1144 0.0655 19540TIP3 H215195 10.690 8.963 2.166 0.0567 0.0096 0.0695 19541TIP3 OH215196 10.537 0.817 11.231 -0.2633 -0.0072 -0.0874 19541TIP3 H115197 10.585 0.891 11.195 0.7040 0.2219 1.5547 19541TIP3 H215198 10.604 0.760 11.269 -1.0605 -1.2831 -0.5198 19542TIP3 OH215199 0.699 5.857 4.081 -0.3356 -0.2036 -0.2866 19542TIP3 H115200 0.703 5.841 4.176 1.9313 -0.2983 -0.3341 19542TIP3 H215201 0.713 5.951 4.072 0.4911 -0.3408 -0.5409 19543TIP3 OH215202 9.701 5.879 13.150 0.0159 -0.4060 0.0846 19543TIP3 H115203 9.614 5.919 13.153 0.0861 -0.1565 -0.8065 19543TIP3 H215204 9.761 5.954 13.147 0.2273 -0.5763 0.0959 19544TIP3 OH215205 2.188 3.199 0.253 -0.4930 0.4435 0.0828 19544TIP3 H115206 2.207 3.293 0.257 -0.0763 0.6357 -3.1988 19544TIP3 H215207 2.160 3.185 0.162 -4.0077 -2.0295 1.3317 19545TIP3 OH215208 0.773 4.962 11.825 1.3954 -0.2110 -0.5295 19545TIP3 H115209 0.724 4.912 11.759 0.0429 0.6429 -0.2094 19545TIP3 H215210 0.833 5.017 11.774 1.3909 -0.6100 -0.9756 19546TIP3 OH215211 6.576 7.652 1.777 0.3979 -0.0997 -0.0380 19546TIP3 H115212 6.482 7.666 1.767 0.5352 0.7004 -0.2743 19546TIP3 H215213 6.609 7.735 1.811 0.8480 -0.7712 1.2052 19547TIP3 OH215214 1.783 11.136 2.816 -0.0473 -0.8298 0.0263 19547TIP3 H115215 1.754 11.217 2.857 0.5613 -1.2747 1.4285 19547TIP3 H215216 1.841 11.096 2.882 -0.8774 -2.7208 -0.3251 19548TIP3 OH215217 1.110 5.248 10.332 -0.2189 -0.2760 0.2796 19548TIP3 H115218 1.117 5.329 10.282 -0.4286 0.0363 0.7438 19548TIP3 H215219 1.029 5.207 10.302 -0.5375 0.0954 0.6244 19549TIP3 OH215220 8.583 1.749 2.805 0.2778 -0.4621 0.0437 19549TIP3 H115221 8.655 1.724 2.862 -1.0145 -0.7315 1.6411 19549TIP3 H215222 8.543 1.825 2.848 -0.5451 -0.4749 -0.6564 19550TIP3 OH215223 0.869 9.132 4.289 1.4497 0.4448 0.2425 19550TIP3 H115224 0.807 9.199 4.262 1.9560 1.0011 0.4516 19550TIP3 H215225 0.820 9.078 4.352 0.1853 -1.0047 -1.8671 19551TIP3 OH215226 9.840 0.671 2.943 0.3545 -0.0816 -0.4812 19551TIP3 H115227 9.853 0.766 2.947 1.7376 -0.2975 1.2672 19551TIP3 H215228 9.752 0.658 2.979 0.3926 0.4918 -0.1596 19552TIP3 OH215229 7.695 4.740 1.549 0.5940 -0.7508 -0.7120 19552TIP3 H115230 7.620 4.688 1.576 -1.1307 1.7435 -0.3405 19552TIP3 H215231 7.674 4.829 1.578 3.5591 0.1269 -0.9049 19553TIP3 OH215232 3.918 3.295 9.663 0.0181 0.4065 0.3331 19553TIP3 H115233 3.997 3.286 9.716 -0.3141 0.1027 0.7797 19553TIP3 H215234 3.846 3.288 9.725 -0.4073 -0.9769 -0.2847 19554TIP3 OH215235 0.095 6.376 13.234 -0.4536 -0.0860 -0.1846 19554TIP3 H115236 0.074 6.439 13.165 -0.1081 0.3053 0.0640 19554TIP3 H215237 0.057 6.414 13.314 -2.6528 -1.4924 -0.4530 19555TIP3 OH215238 5.953 4.093 0.342 0.8870 0.0014 0.2308 19555TIP3 H115239 6.028 4.146 0.366 1.5334 -0.5135 -0.5957 19555TIP3 H215240 5.884 4.157 0.323 1.2798 0.4945 0.4423 19556TIP3 OH215241 5.683 0.561 1.519 0.5724 0.3812 0.4093 19556TIP3 H115242 5.617 0.507 1.562 0.1809 0.6729 0.1715 19556TIP3 H215243 5.751 0.572 1.586 1.2200 -1.3710 0.0945 19557TIP3 OH215244 3.013 3.245 0.648 0.2136 -0.1459 -0.2187 19557TIP3 H115245 3.022 3.265 0.555 1.7421 0.9691 0.1344 19557TIP3 H215246 2.932 3.288 0.675 0.0569 -0.0074 -0.9031 19558TIP3 OH215247 1.076 9.184 0.335 -0.3178 0.1311 0.2378 19558TIP3 H115248 1.034 9.228 0.261 -0.6467 -0.3601 0.1306 19558TIP3 H215249 1.029 9.215 0.412 -2.0237 -1.6585 0.0062 19559TIP3 OH215250 10.961 5.025 12.752 -0.5927 -0.4984 0.1257 19559TIP3 H115251 10.917 4.945 12.781 -0.8348 -0.1824 0.6523 19559TIP3 H215252 11.016 4.997 12.679 -0.1740 -1.2696 0.7186 19560TIP3 OH215253 3.230 2.851 11.775 0.3182 -0.3692 0.7407 19560TIP3 H115254 3.171 2.925 11.784 -1.1091 -1.4208 0.3921 19560TIP3 H215255 3.189 2.781 11.826 0.4348 -1.5844 -0.7557 19561TIP3 OH215256 0.395 7.012 10.784 0.0009 -0.0909 0.0604 19561TIP3 H115257 0.318 7.052 10.744 -1.1176 -1.4364 0.7847 19561TIP3 H215258 0.467 7.034 10.725 -1.2431 -0.2863 -1.5895 19562TIP3 OH215259 3.984 3.070 10.707 0.1657 -0.6938 0.4287 19562TIP3 H115260 3.990 3.161 10.737 -0.4632 -1.1596 2.0682 19562TIP3 H215261 3.902 3.067 10.657 0.8295 -0.0878 -0.7357 19563TIP3 OH215262 10.752 9.318 12.643 -0.3927 0.1061 -0.3430 19563TIP3 H115263 10.695 9.392 12.623 0.7273 0.7701 -1.2050 19563TIP3 H215264 10.798 9.300 12.561 -0.2418 -1.1968 0.0051 19564TIP3 OH215265 10.320 2.061 0.736 0.2716 0.4538 -0.1431 19564TIP3 H115266 10.332 2.043 0.829 -1.9245 -1.3901 -0.1298 19564TIP3 H215267 10.334 1.976 0.693 -0.2862 0.9404 -1.3284 19565TIP3 OH215268 3.282 3.698 0.917 -0.3120 -0.2467 0.0127 19565TIP3 H115269 3.215 3.670 0.855 -0.3895 -0.8361 0.3508 19565TIP3 H215270 3.279 3.633 0.987 0.0195 0.2076 0.4606 19566TIP3 OH215271 8.519 2.599 3.334 0.2578 0.7868 0.1887 19566TIP3 H115272 8.541 2.566 3.420 -1.6018 -0.0001 0.3972 19566TIP3 H215273 8.431 2.566 3.316 0.8583 0.3138 -2.3197 19567TIP3 OH215274 6.046 10.197 11.852 -0.7383 0.1146 -0.4137 19567TIP3 H115275 6.065 10.147 11.932 0.9719 -0.1061 -0.9050 19567TIP3 H215276 6.124 10.184 11.798 -0.3474 3.0481 -0.6953 19568TIP3 OH215277 10.012 5.334 12.926 0.0240 -0.6703 0.2201 19568TIP3 H115278 10.058 5.318 13.009 -0.4270 -1.4168 0.3405 19568TIP3 H215279 9.922 5.305 12.943 -0.3142 0.0879 -0.2375 19569TIP3 OH215280 9.853 5.836 12.912 -0.1823 -0.9777 -0.2348 19569TIP3 H115281 9.784 5.820 12.976 1.0515 -0.0800 1.4095 19569TIP3 H215282 9.922 5.882 12.962 -0.3229 2.4254 -2.7957 19570TIP3 OH215283 2.706 2.577 10.185 -0.2210 0.1547 0.1405 19570TIP3 H115284 2.735 2.666 10.164 -1.5289 -0.0195 -2.9540 19570TIP3 H215285 2.783 2.522 10.168 0.5484 0.6078 1.9247 19571TIP3 OH215286 8.547 0.945 3.693 0.5588 0.0039 0.2398 19571TIP3 H115287 8.452 0.944 3.707 0.5125 -1.4269 -0.0685 19571TIP3 H215288 8.578 1.016 3.749 -0.3660 -1.2628 2.4654 19572TIP3 OH215289 10.583 6.759 0.262 0.1762 0.3132 -0.5670 19572TIP3 H115290 10.654 6.767 0.326 1.8829 -3.4275 -1.7344 19572TIP3 H215291 10.510 6.721 0.312 0.1489 0.9698 -0.0889 19573TIP3 OH215292 1.562 8.530 4.552 0.1165 0.5279 0.2823 19573TIP3 H115293 1.499 8.458 4.562 -0.2867 0.6968 -0.9106 19573TIP3 H215294 1.643 8.495 4.589 -0.1010 -0.5267 -0.1737 19574TIP3 OH215295 10.835 5.815 4.240 -0.1529 0.1689 -0.3768 19574TIP3 H115296 10.756 5.760 4.246 0.2619 -0.3521 0.3220 19574TIP3 H215297 10.902 5.757 4.206 0.3886 0.1335 0.7230 19575TIP3 OH215298 8.214 2.300 8.721 -0.2528 -0.1049 0.0464 19575TIP3 H115299 8.283 2.254 8.769 1.9707 0.9489 -1.9071 19575TIP3 H215300 8.149 2.233 8.701 0.5862 -1.3259 1.2357 19576TIP3 OH215301 7.951 8.951 12.679 -0.0092 -0.4856 -0.4538 19576TIP3 H115302 7.979 9.041 12.695 -0.8596 -0.5062 1.3881 19576TIP3 H215303 8.020 8.914 12.625 -0.5287 1.7793 -2.9135 19577TIP3 OH215304 2.661 5.832 12.183 -0.4466 -0.6836 -0.1206 19577TIP3 H115305 2.633 5.745 12.211 -2.6917 -0.0626 -0.2261 19577TIP3 H215306 2.589 5.863 12.127 0.8572 0.7595 -1.0702 19578TIP3 OH215307 9.385 8.427 11.587 0.4028 -0.0187 -0.1454 19578TIP3 H115308 9.401 8.502 11.529 0.2084 -0.7055 -1.1059 19578TIP3 H215309 9.321 8.373 11.540 -0.7012 0.0111 1.2669 19579TIP3 OH215310 5.871 3.425 2.558 -0.2194 -0.1368 -0.4967 19579TIP3 H115311 5.925 3.358 2.600 0.6013 0.5326 -0.4633 19579TIP3 H215312 5.933 3.490 2.526 -0.9891 0.5181 -0.7087 19580TIP3 OH215313 6.298 2.872 12.872 0.0616 0.0751 0.3929 19580TIP3 H115314 6.387 2.903 12.854 -0.5821 1.6110 -0.2520 19580TIP3 H215315 6.268 2.926 12.945 -0.9432 0.7535 -0.5018 19581TIP3 OH215316 0.576 2.345 12.323 -0.3405 0.1442 -0.8822 19581TIP3 H115317 0.638 2.386 12.383 -0.3078 -2.4421 1.0237 19581TIP3 H215318 0.492 2.387 12.344 -0.3131 -0.6505 0.9901 19582TIP3 OH215319 6.737 3.823 8.966 0.8189 0.1156 0.0787 19582TIP3 H115320 6.727 3.729 8.954 -0.3295 0.1815 0.3213 19582TIP3 H215321 6.790 3.852 8.892 -2.0502 -0.1704 -2.2682 19583TIP3 OH215322 3.750 1.631 1.110 0.1009 0.3966 0.5741 19583TIP3 H115323 3.744 1.607 1.017 1.6614 -2.5807 1.1165 19583TIP3 H215324 3.660 1.631 1.141 -0.4783 1.8147 -0.9734 19584TIP3 OH215325 10.301 1.496 13.106 -0.2699 0.6092 0.2186 19584TIP3 H115326 10.364 1.553 13.150 3.0896 -0.0949 -3.1523 19584TIP3 H215327 10.255 1.554 13.045 -2.0064 0.8339 1.6442 19585TIP3 OH215328 1.363 1.717 3.695 -0.2856 0.0632 0.7213 19585TIP3 H115329 1.310 1.646 3.733 -0.1200 -0.3134 0.2570 19585TIP3 H215330 1.446 1.676 3.671 0.3279 0.7106 1.6810 19586TIP3 OH215331 2.264 4.066 12.415 -0.2172 0.3651 -0.7390 19586TIP3 H115332 2.288 4.020 12.334 0.0530 -2.2280 0.6904 19586TIP3 H215333 2.248 3.996 12.478 1.3497 2.2482 1.9683 19587TIP3 OH215334 9.636 6.339 0.914 -0.6693 0.1572 0.8191 19587TIP3 H115335 9.615 6.396 0.839 -0.4522 0.9250 1.3237 19587TIP3 H215336 9.553 6.298 0.937 -0.8797 0.4456 0.5844 19588TIP3 OH215337 11.514 0.465 12.759 0.2442 -0.0551 -0.2399 19588TIP3 H115338 11.481 0.548 12.726 0.7506 -0.5587 -2.1606 19588TIP3 H215339 11.571 0.432 12.689 2.5423 -0.5840 1.7316 19589TIP3 OH215340 3.163 9.265 3.823 0.0981 0.4513 0.2565 19589TIP3 H115341 3.072 9.284 3.800 -0.6722 -0.6632 2.1753 19589TIP3 H215342 3.172 9.296 3.913 1.6539 0.5848 0.0855 19590TIP3 OH215343 3.913 11.509 4.318 -0.4024 -0.3271 0.1779 19590TIP3 H115344 3.942 11.421 4.293 -0.1360 0.1012 -1.0930 19590TIP3 H215345 3.946 11.521 4.407 -1.1177 -1.8069 0.6735 19591TIP3 OH215346 10.087 0.908 10.265 -0.1156 -0.1342 0.1692 19591TIP3 H115347 10.051 0.991 10.232 0.4806 0.0784 0.0384 19591TIP3 H215348 10.165 0.934 10.313 -1.1449 -0.3899 2.0978 19592TIP3 OH215349 4.036 5.659 0.616 0.1509 0.1399 -0.1629 19592TIP3 H115350 3.950 5.626 0.639 0.7591 0.6184 3.2105 19592TIP3 H215351 4.022 5.708 0.534 -2.6960 0.0520 0.1936 19593TIP3 OH215352 9.353 10.492 9.726 -0.2443 -0.0662 0.1484 19593TIP3 H115353 9.296 10.419 9.750 -1.8386 1.5289 1.5636 19593TIP3 H215354 9.293 10.565 9.712 1.4380 1.7769 1.9594 19594TIP3 OH215355 9.815 5.656 9.160 0.5796 -0.7758 -0.1478 19594TIP3 H115356 9.744 5.708 9.197 0.4834 0.6348 -2.1532 19594TIP3 H215357 9.796 5.566 9.189 -1.0904 -0.1851 0.7377 19595TIP3 OH215358 10.600 2.806 2.591 -0.7470 0.1120 -0.1468 19595TIP3 H115359 10.597 2.873 2.659 0.1237 -0.0488 0.0730 19595TIP3 H215360 10.613 2.724 2.640 0.2321 0.0343 -0.5059 19596TIP3 OH215361 4.213 5.683 10.346 0.5307 0.1392 -0.1411 19596TIP3 H115362 4.164 5.601 10.342 -0.4782 0.6989 0.4371 19596TIP3 H215363 4.161 5.745 10.295 1.2797 0.4371 -0.5643 19597TIP3 OH215364 7.432 6.838 11.440 0.0502 0.4134 -0.3853 19597TIP3 H115365 7.512 6.807 11.396 -0.2611 -0.1321 -0.5756 19597TIP3 H215366 7.455 6.838 11.533 0.3219 0.4107 -0.4496 19598TIP3 OH215367 8.155 3.519 3.237 -0.3393 0.5610 0.6202 19598TIP3 H115368 8.101 3.456 3.283 0.6561 0.1556 1.2554 19598TIP3 H215369 8.212 3.466 3.181 -0.3272 0.9653 0.2348 19599TIP3 OH215370 9.230 11.620 0.647 0.0253 -0.0890 -0.3838 19599TIP3 H115371 9.300 11.630 0.712 0.6199 0.8856 -1.1456 19599TIP3 H215372 9.158 11.579 0.696 1.6391 -2.6799 0.0546 19600TIP3 OH215373 10.188 1.053 9.905 -0.2770 0.0467 -0.1621 19600TIP3 H115374 10.118 0.997 9.940 -1.9208 1.9536 -0.1906 19600TIP3 H215375 10.237 0.996 9.845 -1.2168 -1.6061 0.5679 19601TIP3 OH215376 2.587 9.156 10.921 0.1486 -0.0852 -0.4375 19601TIP3 H115377 2.681 9.172 10.915 0.5876 -1.2737 2.0192 19601TIP3 H215378 2.546 9.240 10.901 1.7298 0.5554 -1.1065 19602TIP3 OH215379 9.717 10.972 4.076 -0.3041 -0.5854 0.1430 19602TIP3 H115380 9.708 10.907 4.146 -0.9114 -0.2955 0.3368 19602TIP3 H215381 9.636 11.022 4.078 0.5307 0.8062 0.6260 19603TIP3 OH215382 6.291 9.292 11.770 0.6115 -0.0688 -0.7250 19603TIP3 H115383 6.251 9.295 11.684 -3.5173 3.6516 0.9194 19603TIP3 H215384 6.336 9.376 11.779 -1.2398 0.8319 1.3996 19604TIP3 OH215385 9.251 5.691 2.022 -0.4922 0.1590 -0.2749 19604TIP3 H115386 9.189 5.737 1.965 0.0694 0.2581 -0.8144 19604TIP3 H215387 9.197 5.658 2.095 -1.3217 -0.4571 -1.1439 19605TIP3 OH215388 5.166 1.477 12.482 -0.2842 0.0443 -0.1835 19605TIP3 H115389 5.139 1.508 12.395 -1.2547 -0.6933 -0.1528 19605TIP3 H215390 5.225 1.545 12.513 -0.7360 0.8384 -0.9937 19606TIP3 OH215391 3.675 1.894 0.309 -0.0430 0.0169 -0.3268 19606TIP3 H115392 3.708 1.805 0.301 -0.8108 -0.2271 -0.8999 19606TIP3 H215393 3.668 1.909 0.404 1.4225 -0.0145 -0.1995 19607TIP3 OH215394 7.135 6.667 11.116 0.1896 -0.0179 0.0556 19607TIP3 H115395 7.104 6.696 11.030 -1.1939 -0.3864 0.4154 19607TIP3 H215396 7.218 6.714 11.128 -0.0840 0.7978 -1.0419 19608TIP3 OH215397 7.956 10.208 9.133 0.2227 -0.2139 -0.5363 19608TIP3 H115398 7.880 10.265 9.144 0.4634 0.1872 -0.9246 19608TIP3 H215399 7.990 10.230 9.046 1.4065 0.3786 0.0448 19609TIP3 OH215400 1.510 6.408 12.327 1.0909 0.5657 -0.2048 19609TIP3 H115401 1.572 6.432 12.396 1.3444 0.1583 -0.2924 19609TIP3 H215402 1.537 6.321 12.299 2.3326 1.5837 -2.3481 19610TIP3 OH215403 0.008 9.478 10.906 -0.1393 -0.2054 0.4587 19610TIP3 H115404 0.068 9.538 10.862 -1.0454 0.7718 0.5248 19610TIP3 H215405 0.049 9.392 10.896 0.4962 0.2191 -0.8630 19611TIP3 OH215406 10.299 9.946 1.431 0.2743 -0.8954 -0.0775 19611TIP3 H115407 10.315 10.014 1.496 -1.1476 0.5251 -1.1247 19611TIP3 H215408 10.333 9.982 1.349 1.7785 -2.5306 -0.2395 19612TIP3 OH215409 2.044 8.109 2.761 0.1803 0.3046 0.2571 19612TIP3 H115410 2.003 8.195 2.773 0.6697 0.8734 -1.7151 19612TIP3 H215411 2.137 8.130 2.750 0.0716 -0.2461 -2.1174 19613TIP3 OH215412 1.255 1.350 12.886 -0.3842 0.3939 -0.0456 19613TIP3 H115413 1.335 1.297 12.886 -0.7486 -0.2992 2.6130 19613TIP3 H215414 1.186 1.289 12.858 -0.2911 0.4026 -0.2914 19614TIP3 OH215415 9.367 2.922 11.366 -0.2488 0.2558 0.0947 19614TIP3 H115416 9.370 2.928 11.271 -1.7529 1.5033 0.0721 19614TIP3 H215417 9.289 2.869 11.384 0.8966 -1.2979 0.6385 19615TIP3 OH215418 7.150 4.473 12.603 -0.2915 0.7697 0.1305 19615TIP3 H115419 7.069 4.467 12.553 -0.7944 1.7556 0.8046 19615TIP3 H215420 7.176 4.564 12.596 -0.9736 1.2313 2.5347 19616TIP3 OH215421 10.233 3.036 3.193 0.0329 -0.2132 0.3431 19616TIP3 H115422 10.139 3.053 3.191 -0.1037 -0.6840 1.7205 19616TIP3 H215423 10.264 3.082 3.271 1.0585 0.4103 -0.4066 19617TIP3 OH215424 9.050 9.568 1.639 0.3611 0.3658 -0.0869 19617TIP3 H115425 9.061 9.490 1.693 -1.5136 -0.1786 -0.4131 19617TIP3 H215426 9.102 9.550 1.560 1.2244 0.1615 0.5147 19618TIP3 OH215427 8.231 5.428 11.799 0.2854 -0.2082 -0.2417 19618TIP3 H115428 8.301 5.368 11.822 1.1365 0.8284 -0.0286 19618TIP3 H215429 8.265 5.476 11.723 0.8757 1.9834 1.2924 19619TIP3 OH215430 3.480 1.648 2.422 0.4097 -0.0422 0.1234 19619TIP3 H115431 3.386 1.665 2.428 0.3998 -0.1908 0.4398 19619TIP3 H215432 3.509 1.644 2.514 1.3647 3.5931 0.1351 19620TIP3 OH215433 4.837 1.469 1.852 0.2216 0.9244 0.3696 19620TIP3 H115434 4.856 1.483 1.759 1.3592 -0.1318 0.4315 19620TIP3 H215435 4.741 1.468 1.857 0.0731 -2.0215 -1.3006 19621TIP3 OH215436 8.517 3.200 3.566 0.4930 0.5547 0.2629 19621TIP3 H115437 8.463 3.260 3.617 0.2173 0.4229 0.1259 19621TIP3 H215438 8.527 3.244 3.482 1.2732 0.9551 0.5534 19622TIP3 OH215439 9.428 11.079 0.492 0.4789 0.1122 -0.5951 19622TIP3 H115440 9.420 11.163 0.447 1.5678 0.9179 0.6473 19622TIP3 H215441 9.398 11.097 0.581 -0.1440 -1.0615 -0.5521 19623TIP3 OH215442 3.322 3.116 4.249 -0.3834 -0.5173 0.1770 19623TIP3 H115443 3.315 3.069 4.166 0.6826 -0.2114 -0.1058 19623TIP3 H215444 3.271 3.064 4.311 -1.4161 -0.6055 -0.7234 19624TIP3 OH215445 10.428 5.993 11.524 0.0437 -0.5161 1.1422 19624TIP3 H115446 10.510 6.042 11.534 1.3563 -2.0175 -1.3279 19624TIP3 H215447 10.453 5.901 11.535 -1.7136 -0.9013 2.2782 19625TIP3 OH215448 9.598 10.141 13.349 -0.4093 0.0575 0.2671 19625TIP3 H115449 9.672 10.108 13.297 -0.9211 -4.1196 1.7521 19625TIP3 H215450 9.637 10.171 13.431 0.0065 3.0073 -0.8891 19626TIP3 OH215451 10.218 1.663 13.457 -0.4252 0.4637 0.2671 19626TIP3 H115452 10.165 1.614 13.394 -0.8388 1.0089 0.1770 19626TIP3 H215453 10.199 1.623 13.541 0.2663 -0.3893 0.0361 19627TIP3 OH215454 4.733 5.387 3.210 -0.2849 -0.1213 -0.0202 19627TIP3 H115455 4.643 5.418 3.195 0.2314 0.2521 -2.9028 19627TIP3 H215456 4.734 5.362 3.302 -2.6355 2.1830 0.7682 19628TIP3 OH215457 6.251 7.507 9.294 0.7769 0.3095 -0.2737 19628TIP3 H115458 6.234 7.588 9.343 1.4887 0.2844 0.0299 19628TIP3 H215459 6.176 7.498 9.236 1.4433 2.0792 -1.5046 19629TIP3 OH215460 3.872 10.269 12.068 -0.4816 -0.5509 -0.7177 19629TIP3 H115461 3.967 10.258 12.077 -0.8097 -3.1872 0.5611 19629TIP3 H215462 3.854 10.256 11.975 0.4505 0.7676 -1.1081 19630TIP3 OH215463 8.292 8.279 9.455 0.2291 -0.3210 -0.1138 19630TIP3 H115464 8.339 8.226 9.391 0.9606 0.0880 0.0762 19630TIP3 H215465 8.355 8.293 9.526 -0.0790 0.4848 0.0086 19631TIP3 OH215466 7.859 4.308 9.702 -0.0455 -0.2901 -0.7391 19631TIP3 H115467 7.849 4.402 9.716 -0.1211 -0.5115 0.8337 19631TIP3 H215468 7.931 4.300 9.640 0.8033 0.7643 0.0838 19632TIP3 OH215469 8.815 10.276 10.569 0.0803 -0.4930 0.2149 19632TIP3 H115470 8.818 10.243 10.659 -0.2912 0.8419 0.7331 19632TIP3 H215471 8.748 10.221 10.527 -0.0524 -0.8505 0.8678 19633TIP3 OH215472 2.666 5.877 2.856 0.0757 0.6490 0.1646 19633TIP3 H115473 2.711 5.882 2.940 -1.4714 1.5818 0.9688 19633TIP3 H215474 2.586 5.928 2.868 -0.7597 -0.1988 -1.5056 19634TIP3 OH215475 10.688 0.252 8.882 -0.2583 0.8788 0.3557 19634TIP3 H115476 10.781 0.239 8.901 -0.0674 0.9614 -0.5081 19634TIP3 H215477 10.674 0.345 8.899 0.2296 1.2538 -1.1846 19635TIP3 OH215478 8.178 10.876 12.312 -0.1162 0.5538 0.0327 19635TIP3 H115479 8.119 10.865 12.386 1.5420 0.1731 1.3796 19635TIP3 H215480 8.124 10.860 12.235 -1.5790 -0.5437 1.2294 19636TIP3 OH215481 10.913 6.689 4.416 -0.1462 0.4797 0.0951 19636TIP3 H115482 10.884 6.617 4.359 0.9193 -0.1459 0.3111 19636TIP3 H215483 10.843 6.699 4.480 -0.4703 -0.1364 -0.1580 19637TIP3 OH215484 8.832 0.917 3.762 0.1696 -0.5663 0.0227 19637TIP3 H115485 8.910 0.867 3.740 2.1353 2.4341 -0.3218 19637TIP3 H215486 8.859 0.975 3.833 -1.5847 0.9021 -0.4277 19638TIP3 OH215487 11.006 7.456 2.575 0.4018 -0.0089 -0.3486 19638TIP3 H115488 11.089 7.482 2.616 -0.6441 1.6083 0.8660 19638TIP3 H215489 10.951 7.534 2.581 -1.3755 -1.1789 -0.7075 19639TIP3 OH215490 9.630 0.678 0.003 0.4790 0.1813 0.4831 19639TIP3 H115491 9.577 0.614 0.051 -1.6151 -2.8174 -4.8942 19639TIP3 H215492 9.719 0.646 0.011 0.2512 -0.1038 2.3124 19640TIP3 OH215493 10.471 6.956 9.724 0.2280 -0.2463 0.6437 19640TIP3 H115494 10.483 6.914 9.639 1.1190 0.9540 0.1485 19640TIP3 H215495 10.559 6.966 9.759 0.0613 1.1804 0.7322 19641TIP3 OH215496 4.410 2.173 3.534 0.1322 0.4002 -0.7546 19641TIP3 H115497 4.413 2.266 3.553 -1.1236 0.6064 -1.4808 19641TIP3 H215498 4.348 2.137 3.597 2.2953 -0.3816 1.0584 19642TIP3 OH215499 5.291 2.277 11.716 -0.5727 -0.3856 0.2232 19642TIP3 H115500 5.270 2.316 11.801 0.7836 0.9514 -0.0090 19642TIP3 H215501 5.223 2.310 11.657 0.2997 1.3797 0.1327 19643TIP3 OH215502 7.996 2.696 9.487 -0.1095 -0.0367 -0.3456 19643TIP3 H115503 8.005 2.602 9.502 -0.5222 0.1068 0.9518 19643TIP3 H215504 8.032 2.711 9.400 -2.8907 -1.8980 -1.9904 19644TIP3 OH215505 1.807 2.763 1.149 -0.2776 0.0927 0.3724 19644TIP3 H115506 1.807 2.680 1.101 -0.4719 0.3500 -0.0798 19644TIP3 H215507 1.724 2.763 1.197 -0.0265 -0.2210 0.8093 19645TIP3 OH215508 3.107 10.924 10.166 0.2012 0.0485 -0.0504 19645TIP3 H115509 3.070 10.840 10.140 1.1350 -0.4689 0.2172 19645TIP3 H215510 3.176 10.900 10.228 2.2290 0.7956 -1.8880 19646TIP3 OH215511 7.004 1.506 0.030 -0.4743 -0.2629 0.1803 19646TIP3 H115512 6.916 1.532 0.057 -0.3599 0.9598 -0.5514 19646TIP3 H215513 7.051 1.589 0.015 0.6014 -0.8874 -0.0704 19647TIP3 OH215514 4.416 3.426 3.999 -0.4473 0.2773 -0.0086 19647TIP3 H115515 4.493 3.461 3.955 -0.5417 1.0540 0.4117 19647TIP3 H215516 4.418 3.332 3.981 2.1911 -0.2558 2.3808 19648TIP3 OH215517 10.983 2.160 3.491 0.5062 -0.4813 -0.4460 19648TIP3 H115518 10.955 2.165 3.400 -1.5205 0.5764 0.1642 19648TIP3 H215519 10.994 2.066 3.508 0.2425 -0.7338 -1.6004 19649TIP3 OH215520 5.304 1.380 12.135 0.1714 0.2520 -0.0663 19649TIP3 H115521 5.333 1.300 12.180 -0.7267 -0.1841 -0.2390 19649TIP3 H215522 5.375 1.443 12.151 0.2008 -0.1009 1.3878 19650TIP3 OH215523 9.446 7.856 0.904 -0.3043 -0.1293 0.1214 19650TIP3 H115524 9.480 7.904 0.980 -1.2902 3.0563 -1.2800 19650TIP3 H215525 9.515 7.864 0.838 0.0821 -1.9328 0.2518 19651TIP3 OH215526 0.623 5.272 0.931 -0.6024 -0.0254 -0.1375 19651TIP3 H115527 0.657 5.192 0.973 -0.6324 -1.1788 -2.2021 19651TIP3 H215528 0.533 5.278 0.962 -0.5790 -0.7548 0.0961 19652TIP3 OH215529 0.376 11.145 11.417 -0.3430 -0.4681 0.5968 19652TIP3 H115530 0.307 11.200 11.380 -0.4331 -1.1247 -0.2272 19652TIP3 H215531 0.383 11.070 11.357 1.2238 -0.3234 0.5415 19653TIP3 OH215532 5.054 8.443 12.963 -0.0175 0.2340 -0.0392 19653TIP3 H115533 5.047 8.361 12.916 -0.4179 0.4909 -0.4397 19653TIP3 H215534 5.109 8.424 13.038 -2.2243 -1.0868 1.3645 19654TIP3 OH215535 8.299 8.163 2.206 -0.2249 -0.0531 0.6088 19654TIP3 H115536 8.338 8.249 2.217 -0.5795 0.2065 -0.0906 19654TIP3 H215537 8.254 8.145 2.289 -1.2832 1.0241 0.2870 19655TIP3 OH215538 6.146 4.397 12.016 0.6228 0.4655 0.3122 19655TIP3 H115539 6.181 4.308 12.015 -1.2226 -0.2904 -0.0888 19655TIP3 H215540 6.159 4.429 11.927 -2.4424 -0.9955 -0.7805 19656TIP3 OH215541 2.703 6.761 11.819 -0.2608 0.3608 -0.0728 19656TIP3 H115542 2.765 6.832 11.839 1.3467 -1.2804 1.0853 19656TIP3 H215543 2.721 6.739 11.728 0.0416 0.6885 -0.0978 19657TIP3 OH215544 9.408 1.025 1.584 0.4438 -0.4859 0.1045 19657TIP3 H115545 9.446 0.994 1.501 0.1197 -1.1066 0.1860 19657TIP3 H215546 9.340 1.087 1.558 0.6555 -0.3240 -0.0755 19658TIP3 OH215547 4.528 6.968 3.360 -0.0367 0.6160 0.0130 19658TIP3 H115548 4.535 6.872 3.361 0.6969 0.6143 -2.0246 19658TIP3 H215549 4.464 6.988 3.428 -0.1880 -1.3166 0.4883 19659TIP3 OH215550 3.475 2.592 0.371 0.6274 -0.1161 0.2169 19659TIP3 H115551 3.396 2.619 0.418 -0.0920 0.4488 -1.2411 19659TIP3 H215552 3.529 2.672 0.367 1.0139 -0.3489 0.6944 19660TIP3 OH215553 9.934 4.123 2.390 -0.1902 -0.4172 0.6033 19660TIP3 H115554 9.851 4.166 2.410 -0.0311 -0.2197 0.8500 19660TIP3 H215555 9.940 4.051 2.453 -1.2522 -1.8809 -0.8857 19661TIP3 OH215556 3.387 5.924 12.684 0.1664 -0.9424 0.3060 19661TIP3 H115557 3.349 5.918 12.596 -0.7914 -3.0874 0.7831 19661TIP3 H215558 3.415 5.835 12.704 -0.6200 -0.7484 2.5728 19662TIP3 OH215559 10.635 8.607 10.795 0.0544 -0.1267 -0.2016 19662TIP3 H115560 10.604 8.617 10.885 1.6229 -0.3684 0.4040 19662TIP3 H215561 10.608 8.687 10.751 -0.4773 0.1262 0.5707 19663TIP3 OH215562 10.496 0.781 9.064 0.3825 0.5343 0.2361 19663TIP3 H115563 10.496 0.856 9.005 -0.7755 1.0805 0.8972 19663TIP3 H215564 10.588 0.766 9.083 0.6142 2.4808 0.9310 19664TIP3 OH215565 8.051 6.236 11.712 0.9187 -0.2004 -0.0991 19664TIP3 H115566 8.130 6.208 11.757 1.6017 1.6251 -0.1026 19664TIP3 H215567 7.982 6.179 11.748 2.0913 -1.3808 0.3696 19665TIP3 OH215568 2.448 0.445 11.638 -0.1132 -0.0833 0.1205 19665TIP3 H115569 2.360 0.471 11.666 0.1664 -0.1182 1.0730 19665TIP3 H215570 2.442 0.437 11.543 -0.8235 1.1259 0.0443 19666TIP3 OH215571 1.156 5.628 11.586 -0.0742 -0.3174 0.2341 19666TIP3 H115572 1.141 5.692 11.656 -1.8658 1.0108 -1.2562 19666TIP3 H215573 1.238 5.655 11.545 -0.5104 0.7059 0.0045 19667TIP3 OH215574 8.854 7.800 1.967 -0.4518 -0.3172 -0.4186 19667TIP3 H115575 8.940 7.759 1.954 -0.2906 0.4170 -1.7389 19667TIP3 H215576 8.793 7.738 1.928 -0.3827 -0.1295 -0.8207 19668TIP3 OH215577 7.971 0.270 0.677 0.1569 0.2472 0.0459 19668TIP3 H115578 8.021 0.260 0.758 -0.4712 0.8067 0.5150 19668TIP3 H215579 8.016 0.341 0.630 1.0806 -0.7008 -0.5473 19669TIP3 OH215580 0.662 5.967 0.110 0.0724 0.2653 -0.4224 19669TIP3 H115581 0.630 6.054 0.086 0.4307 0.3527 -0.5763 19669TIP3 H215582 0.632 5.911 0.039 -0.8183 0.1159 0.0442 19670TIP3 OH215583 10.295 9.720 9.307 -0.1868 -0.0558 -0.9285 19670TIP3 H115584 10.241 9.798 9.321 -0.6182 -0.4704 -0.2208 19670TIP3 H215585 10.368 9.731 9.368 0.4805 0.4522 -1.8071 19671TIP3 OH215586 3.497 3.685 10.219 -0.4285 -0.3215 -0.1351 19671TIP3 H115587 3.585 3.676 10.255 -0.6438 0.1623 0.5369 19671TIP3 H215588 3.454 3.602 10.239 -0.3689 -0.2643 0.2290 19672TIP3 OH215589 8.430 0.053 9.687 0.1062 0.4596 0.2151 19672TIP3 H115590 8.468 -0.034 9.681 0.1305 0.5500 -1.1734 19672TIP3 H215591 8.336 0.037 9.698 -0.3363 0.1845 -3.0182 19673TIP3 OH215592 1.381 4.418 3.424 -0.3479 0.5274 -0.3607 19673TIP3 H115593 1.314 4.355 3.395 0.4046 -1.0722 1.1802 19673TIP3 H215594 1.332 4.487 3.468 -1.1731 0.9250 -1.8205 19674TIP3 OH215595 6.998 5.250 13.338 0.2710 -0.9424 0.3588 19674TIP3 H115596 6.960 5.321 13.390 0.0863 -1.4017 0.8634 19674TIP3 H215597 6.957 5.170 13.372 -0.3136 -1.2102 -0.8942 19675TIP3 OH215598 11.599 4.880 9.828 0.6202 -0.4181 0.4461 19675TIP3 H115599 11.687 4.884 9.866 0.5750 -2.2146 0.8201 19675TIP3 H215600 11.540 4.876 9.904 0.1566 1.1644 0.2046 19676TIP3 OH215601 1.678 3.405 1.441 0.4033 -0.2230 -0.3809 19676TIP3 H115602 1.633 3.485 1.469 2.8588 1.1198 0.0700 19676TIP3 H215603 1.715 3.427 1.356 0.1217 -1.3216 -0.8002 19677TIP3 OH215604 5.136 7.297 12.124 -0.4484 -0.4852 -0.0849 19677TIP3 H115605 5.058 7.248 12.149 -2.3570 1.8433 -1.1615 19677TIP3 H215606 5.117 7.329 12.036 1.4214 0.7557 -0.0903 19678TIP3 OH215607 6.892 8.898 13.508 -0.0209 -0.1511 -0.1482 19678TIP3 H115608 6.874 8.855 13.592 -0.7711 -1.4576 -0.9552 19678TIP3 H215609 6.854 8.985 13.517 -0.2402 -0.3335 0.8064 19679TIP3 OH215610 8.346 7.462 9.862 0.2441 -0.1538 -0.0510 19679TIP3 H115611 8.265 7.490 9.820 0.4870 2.0688 0.7972 19679TIP3 H215612 8.410 7.458 9.791 0.0164 0.8424 -0.3275 19680TIP3 OH215613 7.966 10.789 13.093 0.5310 -0.4751 0.3940 19680TIP3 H115614 7.981 10.858 13.157 0.0920 0.2055 -0.2126 19680TIP3 H215615 8.047 10.739 13.091 0.9639 0.2149 0.6162 19681TIP3 OH215616 2.372 2.440 8.692 -0.9572 -0.0440 -0.4308 19681TIP3 H115617 2.462 2.457 8.721 -0.5447 -2.6897 0.0668 19681TIP3 H215618 2.329 2.526 8.696 1.6887 1.4530 -1.3446 19682TIP3 OH215619 7.268 2.514 0.433 -0.3694 0.0211 -0.1926 19682TIP3 H115620 7.351 2.545 0.397 -1.0455 0.8082 -1.1364 19682TIP3 H215621 7.285 2.423 0.458 0.6977 0.0886 -0.6203 19683TIP3 OH215622 10.909 6.207 0.325 -0.0331 1.2183 -0.1952 19683TIP3 H115623 10.990 6.157 0.335 -0.1465 1.0906 0.0911 19683TIP3 H215624 10.938 6.293 0.294 0.1678 1.0117 -0.5851 19684TIP3 OH215625 8.734 2.961 8.596 0.0816 -0.3765 -0.2372 19684TIP3 H115626 8.698 2.962 8.685 -0.7082 2.0098 -0.5087 19684TIP3 H215627 8.672 2.910 8.545 -0.0438 -0.8429 0.3750 19685TIP3 OH215628 6.150 10.383 2.775 0.5261 0.4872 0.6134 19685TIP3 H115629 6.157 10.433 2.694 0.5951 2.3008 1.6949 19685TIP3 H215630 6.240 10.359 2.797 0.4887 -0.1867 0.0803 19686TIP3 OH215631 1.668 8.639 10.511 -0.1439 0.0842 -0.7577 19686TIP3 H115632 1.733 8.709 10.508 -0.2764 0.2318 -0.2660 19686TIP3 H215633 1.599 8.668 10.451 0.0255 0.1415 -0.9272 19687TIP3 OH215634 6.084 2.480 2.632 0.2252 0.1696 -0.1089 19687TIP3 H115635 5.996 2.478 2.594 0.1523 -0.5983 0.0931 19687TIP3 H215636 6.134 2.536 2.573 -0.0586 -0.4626 -0.9596 19688TIP3 OH215637 2.737 10.905 10.070 0.1625 0.1119 0.2026 19688TIP3 H115638 2.693 10.833 10.025 1.2807 -0.0509 -0.6643 19688TIP3 H215639 2.785 10.952 10.001 2.3814 -0.4776 1.2559 19689TIP3 OH215640 11.438 10.922 3.594 -0.2688 -0.1741 0.4107 19689TIP3 H115641 11.370 10.856 3.587 0.8704 -1.2263 -2.2274 19689TIP3 H215642 11.514 10.884 3.550 1.4375 1.7057 1.5034 19690TIP3 OH215643 10.454 3.097 11.833 -0.1886 0.6606 -0.2636 19690TIP3 H115644 10.493 3.142 11.907 -1.9315 -0.3016 1.3141 19690TIP3 H215645 10.501 3.014 11.827 -2.9111 -1.3759 2.8624 19691TIP3 OH215646 6.055 2.312 0.549 0.2339 0.0787 -0.1077 19691TIP3 H115647 5.962 2.295 0.559 0.3774 -0.1347 1.1315 19691TIP3 H215648 6.063 2.407 0.544 0.1711 0.4131 3.5416 19692TIP3 OH215649 8.377 6.806 11.409 0.2851 0.0749 -0.8182 19692TIP3 H115650 8.404 6.843 11.325 0.7764 1.6568 -0.0044 19692TIP3 H215651 8.296 6.759 11.390 0.6055 0.0589 -2.2433 19693TIP3 OH215652 9.031 4.660 11.403 -0.4757 0.1010 -0.1353 19693TIP3 H115653 9.070 4.649 11.490 -1.7464 -1.6439 0.2714 19693TIP3 H215654 9.088 4.611 11.344 -0.1496 0.4673 -0.1262 19694TIP3 OH215655 5.594 10.907 13.519 0.1864 0.2318 0.3187 19694TIP3 H115656 5.640 10.864 13.447 -0.3546 -1.4279 0.9172 19694TIP3 H215657 5.524 10.956 13.477 1.1305 0.9875 -0.4234 19695TIP3 OH215658 9.315 6.526 2.273 0.1727 0.1859 -0.5600 19695TIP3 H115659 9.390 6.486 2.229 -0.4671 -0.6134 -0.9347 19695TIP3 H215660 9.239 6.486 2.232 -0.4824 1.4250 -0.5964 19696TIP3 OH215661 4.815 7.983 0.174 -0.1705 0.1459 -0.4039 19696TIP3 H115662 4.798 7.890 0.185 1.5038 -0.1443 0.0545 19696TIP3 H215663 4.820 7.996 0.079 -0.9800 -0.0977 -0.4880 19697TIP3 OH215664 10.564 6.325 3.012 0.0295 -0.0073 0.0501 19697TIP3 H115665 10.646 6.342 2.965 0.2061 -1.7031 -0.3564 19697TIP3 H215666 10.579 6.241 3.056 -1.6347 -0.6096 -0.4436 19698TIP3 OH215667 10.365 7.077 1.122 -0.7010 -0.2062 -0.1069 19698TIP3 H115668 10.289 7.126 1.155 -0.8417 0.6639 -1.6129 19698TIP3 H215669 10.330 7.025 1.050 -0.2654 -1.4963 0.5837 19699TIP3 OH215670 3.439 11.065 1.628 0.0339 0.8717 -0.0657 19699TIP3 H115671 3.421 11.151 1.667 1.7509 1.0546 0.3751 19699TIP3 H215672 3.415 11.002 1.696 -0.1163 1.0469 0.0424 19700TIP3 OH215673 4.210 1.761 4.561 0.0152 0.2848 0.0467 19700TIP3 H115674 4.194 1.691 4.624 -2.2952 0.8006 0.1104 19700TIP3 H215675 4.152 1.741 4.487 1.8752 0.2771 -1.4843 19701TIP3 OH215676 4.836 4.877 11.994 -0.5284 -0.1022 0.2755 19701TIP3 H115677 4.782 4.803 11.964 0.4837 -0.9799 0.5697 19701TIP3 H215678 4.860 4.923 11.914 1.6626 -2.0852 -0.3403 19702TIP3 OH215679 3.022 3.242 1.917 0.3481 -0.0799 0.5409 19702TIP3 H115680 3.031 3.285 2.002 1.8773 -1.5743 1.1833 19702TIP3 H215681 2.964 3.168 1.933 -0.1369 0.1862 0.0467 19703TIP3 OH215682 9.830 2.525 1.832 0.1044 0.0134 0.7668 19703TIP3 H115683 9.907 2.507 1.778 0.4339 0.2722 1.1410 19703TIP3 H215684 9.791 2.439 1.847 0.0077 -0.0579 0.1214 19704TIP3 OH215685 4.258 0.338 3.989 0.2466 -0.3567 0.6028 19704TIP3 H115686 4.174 0.303 3.960 -1.3750 2.3681 1.6405 19704TIP3 H215687 4.300 0.266 4.036 -0.2387 -2.6127 -2.1818 19705TIP3 OH215688 11.459 8.266 12.729 -0.2136 0.7635 0.6870 19705TIP3 H115689 11.536 8.260 12.673 0.5794 0.5683 1.7655 19705TIP3 H215690 11.493 8.296 12.813 -1.2076 0.0102 1.3851 19706TIP3 OH215691 8.126 9.521 13.470 0.0579 0.1940 0.0639 19706TIP3 H115692 8.141 9.445 13.526 -2.5704 -1.4241 -1.2048 19706TIP3 H215693 8.077 9.487 13.395 -1.0813 3.1068 -0.6842 19707TIP3 OH215694 11.550 11.171 3.459 -0.1045 0.4012 -0.4816 19707TIP3 H115695 11.519 11.082 3.472 1.6268 -0.0533 1.0224 19707TIP3 H215696 11.514 11.221 3.533 0.2654 0.5518 -0.3981 19708TIP3 OH215697 5.215 10.240 11.658 -0.3334 -0.3437 0.4011 19708TIP3 H115698 5.257 10.160 11.688 -0.4355 -0.6146 -0.1673 19708TIP3 H215699 5.287 10.293 11.623 0.1591 0.9691 3.1663 19709TIP3 OH215700 3.059 1.999 0.217 -0.4625 -1.0498 0.0809 19709TIP3 H115701 3.097 1.976 0.132 1.6411 1.8330 0.0939 19709TIP3 H215702 3.043 1.915 0.260 0.7898 -2.5219 -2.1529 19710TIP3 OH215703 8.657 7.468 3.537 0.2751 -0.1400 0.0743 19710TIP3 H115704 8.567 7.459 3.508 -0.2585 0.2263 1.5396 19710TIP3 H215705 8.709 7.463 3.456 -0.9538 -1.4886 -0.6909 19711TIP3 OH215706 7.147 0.114 10.033 -0.4920 -0.3309 -0.2135 19711TIP3 H115707 7.181 0.141 9.948 -0.7518 0.9966 0.0837 19711TIP3 H215708 7.055 0.091 10.016 -0.6242 0.2088 -0.2481 19712TIP3 OH215709 0.090 5.289 1.341 -0.2465 0.7668 -0.5676 19712TIP3 H115710 -0.004 5.305 1.345 -0.3324 0.2985 -0.6627 19712TIP3 H215711 0.112 5.252 1.427 -0.5294 -1.0736 -1.2483 19713TIP3 OH215712 5.350 7.627 12.319 0.1182 0.0877 -0.1771 19713TIP3 H115713 5.319 7.574 12.246 -1.1012 -1.7939 1.5982 19713TIP3 H215714 5.273 7.675 12.350 0.6061 0.8217 -0.0489 19714TIP3 OH215715 9.927 2.043 10.870 -0.6654 -0.3067 -0.2280 19714TIP3 H115716 9.845 2.003 10.840 -1.9259 1.6381 0.4518 19714TIP3 H215717 9.937 2.014 10.960 -0.0266 -1.3739 -0.6263 19715TIP3 OH215718 1.257 7.469 1.639 -0.5097 0.7161 -0.0997 19715TIP3 H115719 1.194 7.533 1.675 -1.6880 -0.7504 0.5554 19715TIP3 H215720 1.308 7.441 1.715 -0.1918 0.6502 -0.3352 19716TIP3 OH215721 8.326 0.289 9.952 -0.5094 -0.1757 0.1095 19716TIP3 H115722 8.355 0.210 9.997 -1.6710 -0.4269 0.4611 19716TIP3 H215723 8.303 0.350 10.022 1.2753 0.8547 -0.1479 19717TIP3 OH215724 10.193 2.314 11.315 0.1754 0.0451 0.3836 19717TIP3 H115725 10.128 2.360 11.368 -0.9652 -0.5901 -0.4274 19717TIP3 H215726 10.249 2.384 11.279 -0.6680 0.6865 0.3030 19718TIP3 OH215727 11.602 3.447 12.054 0.1829 0.2578 0.0707 19718TIP3 H115728 11.588 3.532 12.013 -3.0248 -0.0418 0.3161 19718TIP3 H215729 11.584 3.462 12.147 -0.0551 -0.6015 0.1694 19719TIP3 OH215730 8.870 2.019 1.999 -0.1366 -0.1590 0.8683 19719TIP3 H115731 8.870 2.114 2.008 -0.6319 -0.0702 -0.0295 19719TIP3 H215732 8.818 1.989 2.074 -0.0267 0.2746 1.1249 19720TIP3 OH215733 6.139 4.044 11.779 -0.3059 -0.0426 -0.3460 19720TIP3 H115734 6.170 3.955 11.795 -0.3224 0.1664 0.9907 19720TIP3 H215735 6.218 4.091 11.751 0.6992 0.4382 2.8444 19721TIP3 OH215736 7.159 8.166 3.809 -0.2331 0.6282 0.8763 19721TIP3 H115737 7.239 8.193 3.765 -0.0141 0.9216 1.4385 19721TIP3 H215738 7.185 8.090 3.862 -0.0735 1.3383 1.8500 19722TIP3 OH215739 10.110 3.218 11.156 0.9172 0.2702 -0.3867 19722TIP3 H115740 10.107 3.169 11.074 -2.8887 0.5644 -0.6157 19722TIP3 H215741 10.117 3.150 11.224 0.2072 -0.2728 -0.8459 19723TIP3 OH215742 1.937 7.278 0.516 -0.1004 -0.1873 -0.1226 19723TIP3 H115743 2.013 7.316 0.561 -1.1275 -0.2637 1.7903 19723TIP3 H215744 1.961 7.277 0.424 0.9765 2.7027 0.0525 19724TIP3 OH215745 7.555 6.736 2.475 0.2050 -0.0314 0.4164 19724TIP3 H115746 7.469 6.761 2.440 0.4019 -1.0201 -0.8592 19724TIP3 H215747 7.613 6.806 2.446 0.0775 -0.0438 0.1282 19725TIP3 OH215748 9.186 0.946 4.038 0.0380 0.2138 -0.3170 19725TIP3 H115749 9.260 0.911 4.089 -0.0654 2.2213 1.3448 19725TIP3 H215750 9.109 0.903 4.076 0.1662 -0.2152 -0.5383 19726TIP3 OH215751 10.994 8.629 10.765 -0.1324 0.1235 -0.1174 19726TIP3 H115752 10.936 8.657 10.695 -0.0540 1.0854 0.1793 19726TIP3 H215753 10.953 8.551 10.801 0.1700 -0.7718 -1.6400 19727TIP3 OH215754 2.621 7.146 1.820 -0.1510 0.4861 0.3416 19727TIP3 H115755 2.570 7.142 1.901 0.5687 -0.7455 0.7584 19727TIP3 H215756 2.645 7.055 1.802 -0.1708 0.7471 -1.1848 19728TIP3 OH215757 1.886 7.741 9.661 -0.0205 -0.3161 -0.2870 19728TIP3 H115758 1.925 7.828 9.670 -1.5666 0.4700 -0.7220 19728TIP3 H215759 1.833 7.730 9.740 0.0612 -0.8081 -0.2973 19729TIP3 OH215760 0.746 5.845 12.643 0.2226 -0.2409 -0.0757 19729TIP3 H115761 0.672 5.858 12.584 -1.0410 -2.8017 0.8058 19729TIP3 H215762 0.742 5.753 12.668 2.0297 0.1977 2.2662 19730TIP3 OH215763 9.660 9.584 13.149 0.0960 -0.3298 0.0883 19730TIP3 H115764 9.566 9.564 13.150 0.0745 -0.3106 -0.9560 19730TIP3 H215765 9.670 9.653 13.214 -0.9992 1.3011 -1.3868 19731TIP3 OH215766 2.454 4.971 0.482 0.1147 -0.3358 -0.6672 19731TIP3 H115767 2.534 4.921 0.473 0.7354 0.1267 1.6268 19731TIP3 H215768 2.470 5.052 0.434 0.7430 -0.5541 -0.8278 19732TIP3 OH215769 6.089 4.074 10.497 -0.2226 0.3200 -0.1664 19732TIP3 H115770 6.071 4.006 10.562 -2.7747 0.8284 -0.2380 19732TIP3 H215771 6.098 4.154 10.548 -0.5360 0.4460 -0.3057 19733TIP3 OH215772 9.542 1.156 2.295 0.1101 0.1664 0.2731 19733TIP3 H115773 9.574 1.218 2.230 -0.6556 0.8526 0.5405 19733TIP3 H215774 9.525 1.076 2.245 -0.0142 0.5368 -0.2881 19734TIP3 OH215775 9.125 10.818 1.960 -0.1519 -0.4374 0.1344 19734TIP3 H115776 9.179 10.753 1.914 -0.0508 -1.0540 1.0881 19734TIP3 H215777 9.143 10.802 2.052 -0.3861 0.7433 0.3968 19735TIP3 OH215778 10.548 4.011 10.850 0.1361 0.0413 -0.1518 19735TIP3 H115779 10.463 3.971 10.868 -0.4415 0.4166 -1.8012 19735TIP3 H215780 10.546 4.093 10.899 -0.8413 0.4569 -0.8348 19736TIP3 OH215781 2.713 5.415 11.126 0.2872 0.1098 -0.1048 19736TIP3 H115782 2.713 5.342 11.187 2.4932 0.2167 0.1057 19736TIP3 H215783 2.735 5.376 11.042 1.3249 0.4731 -0.0183 19737TIP3 OH215784 8.519 4.589 0.032 0.0402 0.5235 -0.2834 19737TIP3 H115785 8.612 4.569 0.018 0.1627 1.3054 -0.6366 19737TIP3 H215786 8.519 4.676 0.072 -0.4214 -0.5805 2.3498 19738TIP3 OH215787 10.534 2.860 1.991 -0.1135 -0.1884 0.5096 19738TIP3 H115788 10.488 2.791 2.038 0.3105 0.7820 2.4536 19738TIP3 H215789 10.531 2.936 2.050 0.9058 0.9481 -0.8210 19739TIP3 OH215790 6.106 9.265 11.541 -0.1284 0.2921 -0.1754 19739TIP3 H115791 6.135 9.297 11.455 -0.8831 0.7827 -0.2642 19739TIP3 H215792 6.150 9.181 11.552 -0.5710 -0.1188 -1.3731 19740TIP3 OH215793 11.540 6.524 2.596 -0.7454 -0.2146 -0.1839 19740TIP3 H115794 11.504 6.444 2.635 -0.3125 -0.7518 -0.8520 19740TIP3 H215795 11.576 6.573 2.670 -2.4949 0.1714 0.4524 19741TIP3 OH215796 0.410 11.204 10.351 -0.2519 0.1679 -0.2330 19741TIP3 H115797 0.357 11.275 10.387 -0.3546 -0.8155 1.6884 19741TIP3 H215798 0.496 11.215 10.392 0.3098 0.2996 -1.4181 19742TIP3 OH215799 5.001 6.052 3.528 0.2560 1.3614 -0.2065 19742TIP3 H115800 5.064 6.124 3.528 -0.1473 1.7149 -0.4798 19742TIP3 H215801 4.918 6.092 3.501 0.6287 0.2709 -3.3948 19743TIP3 OH215802 3.896 10.749 1.219 0.0800 -0.1448 0.3098 19743TIP3 H115803 3.951 10.821 1.189 -0.1101 -0.7259 -1.5322 19743TIP3 H215804 3.863 10.778 1.304 0.4693 1.6875 -0.1233 19744TIP3 OH215805 1.973 4.454 13.571 -0.0900 0.0445 0.0208 19744TIP3 H115806 2.052 4.456 13.626 0.9761 0.3190 -1.4551 19744TIP3 H215807 2.001 4.409 13.491 -1.0707 1.2615 -1.0454 19745TIP3 OH215808 8.850 0.212 13.524 0.0226 0.3463 -0.2752 19745TIP3 H115809 8.923 0.263 13.561 -0.4864 1.8185 -1.2283 19745TIP3 H215810 8.886 0.124 13.515 0.9001 0.4542 1.5403 19746TIP3 OH215811 10.447 1.295 9.404 -0.0271 0.0194 0.4112 19746TIP3 H115812 10.363 1.308 9.360 -0.3095 -1.4520 0.4739 19746TIP3 H215813 10.424 1.280 9.495 0.2092 -1.3293 0.2677 19747TIP3 OH215814 11.038 5.761 3.528 -0.5615 -0.4946 -0.0897 19747TIP3 H115815 11.056 5.781 3.619 1.5179 -0.1368 -0.5194 19747TIP3 H215816 10.946 5.733 3.526 -0.3785 -1.4329 2.2392 19748TIP3 OH215817 7.334 8.270 10.151 0.2694 0.3383 0.0520 19748TIP3 H115818 7.399 8.327 10.192 -0.0626 -0.0954 1.2136 19748TIP3 H215819 7.284 8.328 10.094 -0.1242 1.2409 1.2732 19749TIP3 OH215820 8.754 3.982 2.680 -0.0150 0.1989 0.5259 19749TIP3 H115821 8.691 4.054 2.679 -1.2941 -0.8807 -0.2564 19749TIP3 H215822 8.839 4.024 2.691 -0.7981 1.7574 0.8828 19750TIP3 OH215823 9.914 10.342 0.448 -0.3092 -0.4412 -0.8109 19750TIP3 H115824 9.941 10.416 0.394 -1.4841 0.3204 -0.3841 19750TIP3 H215825 9.820 10.334 0.433 -0.8598 0.3805 1.7717 19751TIP3 OH215826 11.556 4.187 13.066 0.3201 0.0044 -0.4223 19751TIP3 H115827 11.497 4.117 13.094 0.9989 -0.3643 0.1090 19751TIP3 H215828 11.549 4.254 13.134 -1.4114 1.1239 -1.6339 19752TIP3 OH215829 9.896 2.662 12.461 -0.6427 -0.0040 -0.3916 19752TIP3 H115830 9.870 2.579 12.501 -0.1056 -1.2755 -2.5523 19752TIP3 H215831 9.957 2.637 12.391 -0.0224 2.2661 -0.7324 19753TIP3 OH215832 0.346 5.622 0.314 0.1927 -0.5918 -0.6343 19753TIP3 H115833 0.287 5.561 0.357 -0.4126 -0.1091 -0.7649 19753TIP3 H215834 0.429 5.575 0.307 0.2028 -0.8146 0.7250 19754TIP3 OH215835 2.068 11.506 3.508 0.0918 0.0974 -0.1284 19754TIP3 H115836 2.101 11.593 3.528 0.0682 0.2393 -0.6790 19754TIP3 H215837 1.977 11.520 3.483 -0.0646 -0.1521 0.2887 19755TIP3 OH215838 10.339 8.050 2.703 0.1559 0.3422 0.2097 19755TIP3 H115839 10.424 8.006 2.699 0.5283 0.8896 1.6535 19755TIP3 H215840 10.315 8.048 2.795 -1.7854 -0.4742 -0.2574 19756TIP3 OH215841 4.365 3.381 3.494 -0.5141 0.5954 -0.7265 19756TIP3 H115842 4.361 3.472 3.525 -2.1728 0.1901 0.3830 19756TIP3 H215843 4.389 3.331 3.572 -1.6140 -0.1089 -0.8228 19757TIP3 OH215844 1.725 6.762 3.745 0.5822 0.0376 -0.0415 19757TIP3 H115845 1.820 6.760 3.757 0.7368 0.4990 -1.1050 19757TIP3 H215846 1.704 6.855 3.740 -0.3294 0.1031 2.9464 19758TIP3 OH215847 0.791 4.247 10.139 0.3666 0.8423 -0.6465 19758TIP3 H115848 0.824 4.242 10.229 2.2434 -4.1861 -1.2635 19758TIP3 H215849 0.869 4.264 10.086 -0.2780 1.2458 -1.4951 19759TIP3 OH215850 4.467 2.923 10.457 -0.3262 -0.3807 -0.2627 19759TIP3 H115851 4.437 2.841 10.417 -0.8192 -0.7162 0.7699 19759TIP3 H215852 4.492 2.899 10.546 -1.3472 0.7544 0.3651 19760TIP3 OH215853 8.743 0.286 8.534 0.4727 0.3975 0.0062 19760TIP3 H115854 8.820 0.333 8.502 -0.0877 1.6433 0.4012 19760TIP3 H215855 8.777 0.221 8.595 1.0929 2.7325 2.3196 19761TIP3 OH215856 11.334 6.513 1.482 -0.1450 -0.3289 -0.1758 19761TIP3 H115857 11.389 6.590 1.469 -0.4985 -0.0024 0.2335 19761TIP3 H215858 11.281 6.507 1.402 -0.3998 0.0905 -0.0422 19762TIP3 OH215859 8.529 9.372 12.946 0.3578 -0.3644 -0.4083 19762TIP3 H115860 8.445 9.396 12.985 1.9495 -0.5255 3.5145 19762TIP3 H215861 8.552 9.446 12.890 -0.7742 1.3427 1.2773 19763TIP3 OH215862 10.140 5.633 1.895 0.2467 1.0783 0.2729 19763TIP3 H115863 10.108 5.591 1.975 1.5345 0.3168 0.4225 19763TIP3 H215864 10.183 5.713 1.925 1.0512 0.6130 0.4209 19764TIP3 OH215865 2.227 2.729 1.945 0.2956 0.5489 -0.4186 19764TIP3 H115866 2.317 2.763 1.951 0.8626 -0.7830 -0.8695 19764TIP3 H215867 2.196 2.728 2.036 0.9088 0.6173 -0.1995 19765TIP3 OH215868 10.354 0.016 12.633 0.0500 -0.2123 0.1101 19765TIP3 H115869 10.352 -0.031 12.716 1.1610 -2.9780 -1.2871 19765TIP3 H215870 10.445 0.044 12.623 -0.1876 0.5500 0.0580 19766TIP3 OH215871 3.249 9.339 12.842 0.4067 -0.0213 -0.2111 19766TIP3 H115872 3.284 9.288 12.915 -0.4340 -0.0793 0.1702 19766TIP3 H215873 3.220 9.421 12.881 0.4842 0.1863 -0.5823 19767TIP3 OH215874 6.842 5.532 2.080 -0.0634 -0.1741 -0.7264 19767TIP3 H115875 6.835 5.439 2.061 2.4667 -0.4147 -0.8046 19767TIP3 H215876 6.908 5.565 2.019 -0.0398 1.4071 0.0907 19768TIP3 OH215877 8.611 1.726 11.576 -0.6094 -0.0060 -0.2651 19768TIP3 H115878 8.659 1.645 11.565 -0.5979 -0.5329 2.6785 19768TIP3 H215879 8.532 1.715 11.523 0.0796 -1.2877 -1.0761 19769TIP3 OH215880 8.729 8.718 0.382 -0.0386 -0.6138 0.1540 19769TIP3 H115881 8.736 8.638 0.330 -0.3233 -0.4555 -0.1316 19769TIP3 H215882 8.809 8.767 0.361 -0.2097 -0.4957 -0.2255 19770TIP3 OH215883 2.332 10.551 8.893 -0.8185 -0.8798 -0.1879 19770TIP3 H115884 2.425 10.546 8.916 -0.4662 -0.0444 -1.3161 19770TIP3 H215885 2.290 10.485 8.948 0.1628 -0.0481 1.6599 19771TIP3 OH215886 5.162 2.489 9.782 0.1829 0.1246 -0.1668 19771TIP3 H115887 5.213 2.491 9.701 1.3417 -0.9241 0.5171 19771TIP3 H215888 5.215 2.440 9.844 -1.5790 -0.8667 0.6414 19772TIP3 OH215889 3.350 6.101 13.024 -0.2549 -0.2390 -0.0444 19772TIP3 H115890 3.344 6.194 13.002 -1.1462 -0.1741 0.4229 19772TIP3 H215891 3.371 6.100 13.118 2.5231 -0.5173 -0.5757 19773TIP3 OH215892 1.498 3.030 8.829 -0.2974 0.3854 -0.1802 19773TIP3 H115893 1.494 2.988 8.915 0.1062 1.3471 0.3234 19773TIP3 H215894 1.529 3.119 8.847 -0.1281 0.5759 -1.3315 19774TIP3 OH215895 3.784 9.619 10.637 0.4080 0.3107 0.0066 19774TIP3 H115896 3.692 9.597 10.650 1.0994 -1.9358 1.6878 19774TIP3 H215897 3.796 9.703 10.680 -0.7950 0.5465 -0.0934 19775TIP3 OH215898 6.288 4.617 10.951 0.0794 -0.4556 0.2542 19775TIP3 H115899 6.194 4.630 10.934 0.4121 1.6649 -0.2123 19775TIP3 H215900 6.330 4.635 10.867 0.8565 -2.6811 0.1106 19776TIP3 OH215901 1.098 1.997 12.375 0.1562 0.3091 0.3290 19776TIP3 H115902 1.031 2.065 12.382 -1.9899 -1.5609 -0.6759 19776TIP3 H215903 1.052 1.916 12.400 1.2739 -1.4569 -2.7836 19777TIP3 OH215904 4.063 8.056 3.593 -0.2952 -0.0939 0.7727 19777TIP3 H115905 4.013 8.070 3.512 -0.0913 2.1037 0.9822 19777TIP3 H215906 4.095 8.143 3.617 2.2927 -1.1559 1.5206 19778TIP3 OH215907 1.608 2.519 12.517 0.5347 0.4213 -1.1110 19778TIP3 H115908 1.557 2.532 12.437 -0.0776 1.3061 -0.5999 19778TIP3 H215909 1.653 2.436 12.504 -3.6654 -2.3144 -0.2282 19779TIP3 OH215910 9.061 8.589 9.075 0.2293 0.2977 -0.4011 19779TIP3 H115911 9.075 8.504 9.115 -1.1483 1.2878 2.4780 19779TIP3 H215912 9.120 8.648 9.123 -1.1435 1.4636 -0.0768 19780TIP3 OH215913 11.556 7.446 10.432 -0.7872 -0.1468 0.4996 19780TIP3 H115914 11.496 7.431 10.360 -0.5548 1.1623 0.0041 19780TIP3 H215915 11.523 7.524 10.476 -0.9496 -0.9509 1.8509 19781TIP3 OH215916 3.392 3.386 4.928 0.3585 -0.1056 -0.2096 19781TIP3 H115917 3.425 3.391 5.017 2.1823 0.2535 -0.8632 19781TIP3 H215918 3.315 3.442 4.927 1.4677 1.5224 0.6836 19782TIP3 OH215919 4.881 2.741 10.653 0.8410 -1.1015 -0.0053 19782TIP3 H115920 4.935 2.818 10.638 0.0690 -0.5543 0.0067 19782TIP3 H215921 4.861 2.707 10.566 0.3824 -0.7280 -0.0480 19783TIP3 OH215922 1.117 0.092 12.223 -0.0250 0.6350 -0.7075 19783TIP3 H115923 1.129 0.122 12.132 -0.7433 0.4860 -0.8521 19783TIP3 H215924 1.151 0.003 12.224 0.5237 0.8364 -0.6839 19784TIP3 OH215925 10.684 4.977 0.449 -0.0386 -0.3281 -0.0647 19784TIP3 H115926 10.765 4.928 0.463 -1.1979 -2.0197 1.1197 19784TIP3 H215927 10.679 4.989 0.354 1.3702 -0.5859 -0.1829 19785TIP3 OH215928 6.680 7.219 13.085 -0.6766 0.1004 0.5182 19785TIP3 H115929 6.590 7.191 13.103 -0.7412 0.6850 1.1292 19785TIP3 H215930 6.671 7.290 13.021 -0.6326 -0.0188 0.3798 19786TIP3 OH215931 10.398 3.787 -0.020 0.3123 0.0647 0.1733 19786TIP3 H115932 10.406 3.880 0.002 -0.3258 0.3110 -0.5890 19786TIP3 H215933 10.453 3.742 0.045 -0.2144 0.8901 1.2261 19787TIP3 OH215934 3.347 1.368 5.003 -0.3485 0.3500 0.0742 19787TIP3 H115935 3.278 1.435 5.000 -1.0327 -0.3530 -0.0794 19787TIP3 H215936 3.318 1.307 5.070 0.2437 0.1655 0.1633 19788TIP3 OH215937 3.160 3.647 11.414 -0.0519 0.3965 -0.4347 19788TIP3 H115938 3.212 3.727 11.414 3.4339 -1.6684 -0.1588 19788TIP3 H215939 3.128 3.639 11.503 -0.7822 1.6578 -0.5707 19789TIP3 OH215940 11.476 2.012 11.696 0.6234 0.2816 0.6657 19789TIP3 H115941 11.399 1.967 11.730 1.0546 0.2185 1.5660 19789TIP3 H215942 11.480 2.094 11.746 0.3870 0.9020 -0.2994 19790TIP3 OH215943 10.686 2.506 4.526 -0.0066 -0.5195 -0.8383 19790TIP3 H115944 10.683 2.421 4.481 1.8316 0.0132 -2.0624 19790TIP3 H215945 10.778 2.519 4.546 -0.2208 1.3184 -0.9297 19791TIP3 OH215946 4.501 6.132 11.307 0.6010 0.4710 -0.8741 19791TIP3 H115947 4.588 6.094 11.300 -0.4814 -3.0507 1.4056 19791TIP3 H215948 4.459 6.112 11.224 0.8251 -1.4902 -0.5697 19792TIP3 OH215949 11.464 1.480 11.667 0.8168 -0.5394 0.0171 19792TIP3 H115950 11.549 1.505 11.631 -0.2587 -0.0232 -2.3132 19792TIP3 H215951 11.410 1.558 11.658 -0.6433 -1.6164 -1.0093 19793TIP3 OH215952 8.032 6.116 2.339 0.1663 0.1354 -0.1217 19793TIP3 H115953 8.127 6.114 2.348 0.0751 0.6691 1.2972 19793TIP3 H215954 8.014 6.063 2.262 1.6233 0.1932 -0.5293 19794TIP3 OH215955 2.782 10.935 11.891 -0.7552 -0.1139 -0.1194 19794TIP3 H115956 2.867 10.979 11.887 -0.8603 0.2774 1.3718 19794TIP3 H215957 2.801 10.844 11.868 0.5601 -0.5912 2.4657 19795TIP3 OH215958 8.024 2.275 2.882 -0.1646 -0.0320 -0.2610 19795TIP3 H115959 7.975 2.252 2.961 0.9193 1.1747 0.8001 19795TIP3 H215960 7.963 2.327 2.831 -0.0408 1.4805 1.0557 19796TIP3 OH215961 1.884 5.234 12.838 -0.4934 -0.4800 0.5874 19796TIP3 H115962 1.795 5.235 12.803 0.2159 0.1980 -1.3620 19796TIP3 H215963 1.910 5.142 12.835 -0.6266 -0.4990 -0.2663 19797TIP3 OH215964 9.970 10.070 5.036 -0.1577 -0.2907 0.4006 19797TIP3 H115965 9.888 10.034 5.071 -0.9474 1.1773 0.1803 19797TIP3 H215966 9.947 10.096 4.947 0.0185 1.7362 0.9047 19798TIP3 OH215967 3.633 11.126 8.650 0.3753 -0.0308 -0.4713 19798TIP3 H115968 3.660 11.213 8.619 -0.1700 0.1795 -0.3823 19798TIP3 H215969 3.538 11.135 8.662 -0.0860 -1.2937 -2.6261 19799TIP3 OH215970 10.124 2.286 4.471 0.4059 -0.1808 0.2189 19799TIP3 H115971 10.184 2.348 4.430 -1.5904 1.4489 -0.4276 19799TIP3 H215972 10.165 2.200 4.459 3.6170 0.9711 1.7233 19800TIP3 OH215973 1.563 1.748 12.164 -0.1046 0.2282 -0.0406 19800TIP3 H115974 1.587 1.832 12.126 0.6997 -0.3598 -0.8786 19800TIP3 H215975 1.475 1.761 12.199 0.3045 1.6215 0.5117 19801TIP3 OH215976 3.644 2.074 0.828 -0.0864 0.6130 -0.2201 19801TIP3 H115977 3.613 1.989 0.858 0.1668 0.9386 1.0049 19801TIP3 H215978 3.583 2.098 0.758 1.8782 -2.1500 -3.1918 19802TIP3 OH215979 6.918 2.885 9.838 -0.3838 -0.5110 -0.0497 19802TIP3 H115980 6.895 2.965 9.791 -1.0550 -1.0226 -0.6111 19802TIP3 H215981 6.959 2.829 9.773 1.6962 0.0225 0.7309 19803TIP3 OH215982 3.586 9.453 12.568 -0.0960 -0.5580 -0.3148 19803TIP3 H115983 3.552 9.542 12.556 0.2690 -0.3209 0.3435 19803TIP3 H215984 3.634 9.457 12.651 0.7165 -1.1269 -0.7454 19804TIP3 OH215985 5.313 5.620 9.266 -0.0040 0.3810 0.2558 19804TIP3 H115986 5.355 5.557 9.324 2.5312 0.2321 -1.5484 19804TIP3 H215987 5.232 5.577 9.237 -0.1105 -0.4954 1.7785 19805TIP3 OH215988 1.095 1.068 1.397 -0.1410 -0.3201 -0.3461 19805TIP3 H115989 1.160 1.129 1.361 0.6948 -0.2343 1.2358 19805TIP3 H215990 1.018 1.122 1.414 0.0718 -0.0142 -0.3487 19806TIP3 OH215991 8.315 9.480 1.586 0.3018 -0.3199 -0.0860 19806TIP3 H115992 8.294 9.537 1.512 1.5378 -1.6905 -1.5824 19806TIP3 H215993 8.404 9.448 1.567 0.4687 -1.0778 1.7633 19807TIP3 OH215994 11.321 4.390 11.966 0.0634 -0.0362 -0.1166 19807TIP3 H115995 11.249 4.353 12.016 -1.1633 0.9069 -1.1187 19807TIP3 H215996 11.399 4.369 12.017 -0.6820 -2.7863 0.0371 19808TIP3 OH215997 5.788 6.107 0.528 0.3817 0.8043 -0.0228 19808TIP3 H115998 5.758 6.016 0.528 1.5272 0.3901 1.1120 19808TIP3 H215999 5.739 6.148 0.457 -2.2116 0.0033 1.1977 19809TIP3 OH216000 4.668 11.417 0.537 0.5638 0.5025 0.2940 19809TIP3 H116001 4.711 11.486 0.586 -2.2473 1.0238 2.3178 19809TIP3 H216002 4.634 11.461 0.458 1.9647 0.5164 -0.3216 19810TIP3 OH216003 2.282 1.787 0.787 -0.5433 -0.2617 -0.2180 19810TIP3 H116004 2.355 1.747 0.835 -0.5637 -0.8486 -0.6537 19810TIP3 H216005 2.292 1.754 0.697 -1.7144 -0.8703 -0.1466 19811TIP3 OH216006 11.319 6.244 1.916 -0.4583 -0.0399 -0.0912 19811TIP3 H116007 11.327 6.339 1.911 -1.7379 0.0225 -1.9306 19811TIP3 H216008 11.293 6.227 2.007 1.7212 1.1548 0.8216 19812TIP3 OH216009 9.552 4.780 12.120 0.7177 -0.2078 -0.3668 19812TIP3 H116010 9.500 4.849 12.079 0.6214 -0.8575 -1.3552 19812TIP3 H216011 9.643 4.801 12.096 0.6856 -0.4342 -0.6929 19813TIP3 OH216012 1.573 2.626 3.529 0.4794 -0.1384 0.6758 19813TIP3 H116013 1.560 2.654 3.438 3.7446 -0.7354 -0.1106 19813TIP3 H216014 1.542 2.536 3.531 0.0036 0.0119 0.2622 19814TIP3 OH216015 2.278 5.775 12.925 -1.0113 0.5821 -0.7185 19814TIP3 H116016 2.371 5.795 12.935 -0.7402 0.5656 -2.7561 19814TIP3 H216017 2.260 5.709 12.991 -0.2325 2.4181 1.4382 19815TIP3 OH216018 2.690 6.027 0.128 -0.2596 0.1408 -0.4224 19815TIP3 H116019 2.621 6.049 0.067 -1.2774 -3.3888 -0.7310 19815TIP3 H216020 2.761 5.993 0.074 0.1694 0.1020 0.1482 19816TIP3 OH216021 10.074 5.469 8.972 0.2447 -0.7294 0.3894 19816TIP3 H116022 10.093 5.379 8.998 0.8174 -0.3680 1.2665 19816TIP3 H216023 10.091 5.521 9.051 3.3782 0.5920 -0.9770 19817TIP3 OH216024 3.981 2.683 11.850 0.3955 -0.0176 0.5816 19817TIP3 H116025 3.957 2.605 11.800 0.6197 0.0926 0.2960 19817TIP3 H216026 3.925 2.752 11.815 1.8740 0.4927 -0.8693 19818TIP3 OH216027 4.055 8.006 12.122 0.6798 -0.4579 0.5692 19818TIP3 H116028 4.059 8.099 12.141 0.8460 -0.2681 -0.3588 19818TIP3 H216029 3.974 7.995 12.072 -0.4651 -1.1644 2.4589 19819TIP3 OH216030 10.406 7.203 9.853 -0.0240 0.4535 0.1616 19819TIP3 H116031 10.361 7.245 9.780 -0.2703 0.2844 0.2162 19819TIP3 H216032 10.424 7.114 9.822 0.1550 0.4808 0.1879 19820TIP3 OH216033 2.288 10.551 0.513 0.5208 -0.4070 -0.3902 19820TIP3 H116034 2.253 10.582 0.596 1.0202 -1.0939 0.0851 19820TIP3 H216035 2.311 10.630 0.466 -2.4303 0.1585 -1.1005 19821TIP3 OH216036 10.511 2.306 2.065 0.0841 0.4609 0.4700 19821TIP3 H116037 10.459 2.245 2.117 1.3720 -0.4715 0.7247 19821TIP3 H216038 10.599 2.269 2.067 1.0716 2.6959 1.1931 19822TIP3 OH216039 4.109 3.257 1.324 -0.2546 -0.3715 -0.2165 19822TIP3 H116040 4.127 3.277 1.233 -0.1955 -2.6097 -0.7346 19822TIP3 H216041 4.019 3.224 1.324 -1.6075 2.8554 1.1167 19823TIP3 OH216042 3.773 2.418 3.562 -0.4697 0.0923 0.4625 19823TIP3 H116043 3.753 2.391 3.473 1.0589 1.1914 -0.2555 19823TIP3 H216044 3.756 2.340 3.615 -2.7120 -0.1894 -0.5565 19824TIP3 OH216045 5.913 4.003 9.000 1.0431 0.4812 0.1369 19824TIP3 H116046 5.876 4.084 9.034 1.2522 1.0120 -0.8600 19824TIP3 H216047 6.007 4.009 9.021 0.6015 -1.0521 3.0407 19825TIP3 OH216048 11.483 7.024 2.877 -0.5457 -0.1585 0.2773 19825TIP3 H116049 11.428 6.949 2.858 0.9585 -1.1015 -0.5617 19825TIP3 H216050 11.475 7.080 2.800 0.9817 -1.1520 -0.6578 19826TIP3 OH216051 0.457 5.257 13.232 0.0125 0.1640 0.5412 19826TIP3 H116052 0.368 5.234 13.258 0.0034 -0.6120 -0.1278 19826TIP3 H216053 0.466 5.349 13.256 -0.7705 0.0937 1.1398 19827TIP3 OH216054 3.278 2.869 1.474 -0.2665 0.9790 -0.5297 19827TIP3 H116055 3.208 2.934 1.483 -1.9817 -0.6339 -1.4632 19827TIP3 H216056 3.280 2.850 1.380 1.1067 0.6030 -0.4442 19828TIP3 OH216057 4.274 0.205 2.749 -0.5698 -0.1047 -0.2519 19828TIP3 H116058 4.294 0.127 2.698 -2.5896 -0.8457 0.0322 19828TIP3 H216059 4.341 0.269 2.722 1.0138 -1.8243 -0.6296 19829TIP3 OH216060 0.612 1.637 11.638 -0.6923 -0.2844 -0.3967 19829TIP3 H116061 0.599 1.543 11.625 1.8947 -0.5053 -2.2183 19829TIP3 H216062 0.649 1.644 11.726 3.2974 -1.6612 -1.7091 19830TIP3 OH216063 0.110 3.363 3.457 -0.2486 0.4263 -0.0184 19830TIP3 H116064 0.132 3.270 3.467 1.5541 0.5813 -1.8288 19830TIP3 H216065 0.148 3.406 3.533 0.0903 -0.1565 0.1449 19831TIP3 OH216066 2.775 4.381 12.894 -0.3205 0.4969 -0.4505 19831TIP3 H116067 2.724 4.303 12.870 -1.1688 1.3045 -1.3470 19831TIP3 H216068 2.713 4.453 12.890 0.6162 1.3396 -0.3246 19832TIP3 OH216069 9.680 6.680 12.674 -0.2188 0.3428 0.5604 19832TIP3 H116070 9.720 6.745 12.732 -1.8486 1.3898 0.5733 19832TIP3 H216071 9.755 6.633 12.637 0.9270 0.4429 2.5556 19833TIP3 OH216072 3.337 6.284 0.747 0.2880 0.5950 -0.3956 19833TIP3 H116073 3.289 6.365 0.765 1.1312 0.6489 1.9655 19833TIP3 H216074 3.395 6.307 0.674 1.7108 2.7102 1.2601 19834TIP3 OH216075 2.834 11.544 0.748 0.2299 0.4292 -0.3370 19834TIP3 H116076 2.774 11.513 0.816 -1.8822 -0.5913 -2.5004 19834TIP3 H216077 2.790 11.523 0.666 2.3058 2.2641 -2.0588 19835TIP3 OH216078 6.034 1.296 9.576 0.4041 -0.2349 -0.5857 19835TIP3 H116079 6.082 1.377 9.561 2.7764 -1.5873 -0.8517 19835TIP3 H216080 6.097 1.227 9.554 -1.1952 -2.1585 0.5719 19836TIP3 OH216081 10.151 1.851 3.237 -0.0672 -0.2648 -0.3171 19836TIP3 H116082 10.071 1.902 3.228 -0.2868 -0.4963 0.3016 19836TIP3 H216083 10.128 1.764 3.202 -0.5286 -0.7685 1.1809 19837TIP3 OH216084 10.645 4.101 10.620 0.0820 -0.1868 0.3641 19837TIP3 H116085 10.658 4.174 10.680 -0.5366 -0.2797 0.6195 19837TIP3 H216086 10.601 4.034 10.673 -0.6611 -0.1902 -0.2482 19838TIP3 OH216087 3.130 6.257 1.796 0.1336 0.2623 0.8484 19838TIP3 H116088 3.100 6.167 1.781 -1.4150 1.2417 -2.9223 19838TIP3 H216089 3.223 6.255 1.771 0.2460 -0.3430 1.2746 19839TIP3 OH216090 2.435 10.379 1.571 0.0784 -0.4222 0.2313 19839TIP3 H116091 2.470 10.380 1.660 -0.6100 1.0283 0.5102 19839TIP3 H216092 2.384 10.299 1.567 -1.9884 0.7047 2.0281 19840TIP3 OH216093 4.520 11.630 4.328 0.0925 0.9963 0.0588 19840TIP3 H116094 4.575 11.552 4.327 -0.1834 0.7570 1.4533 19840TIP3 H216095 4.542 11.675 4.410 -2.2957 0.4863 1.0708 19841TIP3 OH216096 2.353 2.828 9.223 -0.0970 -0.0101 0.1899 19841TIP3 H116097 2.335 2.834 9.129 1.5456 -0.8468 -0.2012 19841TIP3 H216098 2.397 2.911 9.244 -1.6386 0.7582 0.5354 19842TIP3 OH216099 6.107 7.653 11.043 -0.8123 0.8078 -0.3774 19842TIP3 H116100 6.108 7.679 10.951 -0.1465 1.0441 -0.3084 19842TIP3 H216101 6.047 7.578 11.046 1.4766 -1.1963 -1.5511 19843TIP3 OH216102 2.604 7.454 10.716 -0.5023 0.6034 0.7068 19843TIP3 H116103 2.545 7.453 10.641 -0.6492 1.1643 0.8148 19843TIP3 H216104 2.661 7.378 10.702 -0.9834 0.2865 0.3953 19844TIP3 OH216105 9.152 5.722 10.586 0.4249 0.3443 0.0417 19844TIP3 H116106 9.084 5.789 10.598 0.0232 -0.2189 1.0829 19844TIP3 H216107 9.213 5.760 10.523 -0.5406 1.1107 -0.4502 19845TIP3 OH216108 3.190 2.023 9.308 0.3457 0.3246 -0.0661 19845TIP3 H116109 3.275 2.049 9.343 0.5180 0.3008 -0.4663 19845TIP3 H216110 3.127 2.080 9.353 0.4237 -0.5876 1.2650 19846TIP3 OH216111 4.043 7.191 10.992 0.3556 -0.0761 0.2991 19846TIP3 H116112 4.017 7.163 10.904 -1.9215 -1.9516 1.4296 19846TIP3 H216113 4.124 7.145 11.009 -0.5458 -1.8392 0.0879 19847TIP3 OH216114 5.046 5.529 2.308 0.2292 0.0353 0.1095 19847TIP3 H116115 4.970 5.478 2.338 0.3185 -0.3618 -0.3313 19847TIP3 H216116 5.036 5.532 2.213 1.2094 -0.7279 -0.0281 19848TIP3 OH216117 1.776 5.896 11.627 -0.0788 0.4956 -0.1524 19848TIP3 H116118 1.854 5.937 11.664 0.4641 -0.3274 -0.3775 19848TIP3 H216119 1.715 5.969 11.614 0.1438 0.9565 1.2747 19849TIP3 OH216120 11.150 7.452 13.083 -0.2416 -0.3031 0.1163 19849TIP3 H116121 11.062 7.438 13.117 0.0040 -0.3166 0.7527 19849TIP3 H216122 11.137 7.507 13.005 -0.6549 1.3782 1.3123 19850TIP3 OH216123 0.796 2.922 2.236 0.5959 -0.2152 0.1522 19850TIP3 H116124 0.787 2.993 2.172 1.1020 -1.7629 -1.7126 19850TIP3 H216125 0.835 2.850 2.187 -0.0614 -1.8624 1.9371 19851TIP3 OH216126 8.807 3.828 10.795 -0.3044 -0.2515 -0.4733 19851TIP3 H116127 8.863 3.893 10.753 -0.4793 0.5793 0.5376 19851TIP3 H216128 8.783 3.768 10.724 -0.6451 1.1372 -1.5799 19852TIP3 OH216129 8.313 8.339 10.804 -0.3367 -0.4644 0.0244 19852TIP3 H116130 8.262 8.406 10.760 -2.0272 -0.8777 1.2395 19852TIP3 H216131 8.253 8.265 10.814 1.4283 -2.1696 -1.1758 19853TIP3 OH216132 0.249 3.649 13.173 0.5062 -0.0062 0.1748 19853TIP3 H116133 0.167 3.600 13.175 0.8917 -0.7088 -0.5368 19853TIP3 H216134 0.298 3.617 13.248 0.9605 -1.1079 -0.5651 19854TIP3 OH216135 3.196 9.133 1.130 -0.4913 -0.8423 0.4634 19854TIP3 H116136 3.219 9.218 1.094 0.8555 -1.3255 0.1395 19854TIP3 H216137 3.143 9.091 1.063 1.0735 -1.2937 -0.5483 19855TIP3 OH216138 2.501 2.498 4.206 0.3100 0.0175 0.0473 19855TIP3 H116139 2.434 2.480 4.141 0.3797 0.6250 -0.2008 19855TIP3 H216140 2.479 2.585 4.239 -0.3821 -0.7099 1.6486 19856TIP3 OH216141 2.309 5.575 1.419 0.3217 -0.0668 0.0100 19856TIP3 H116142 2.342 5.485 1.421 -0.0665 -0.1987 0.9509 19856TIP3 H216143 2.351 5.614 1.343 1.1687 -0.7897 0.0951 19857TIP3 OH216144 0.605 6.245 11.607 0.3154 -0.6547 -0.4842 19857TIP3 H116145 0.631 6.160 11.572 0.9874 0.1536 -2.0438 19857TIP3 H216146 0.684 6.279 11.649 0.6027 -0.0150 -1.5112 19858TIP3 OH216147 6.774 7.797 11.685 0.0559 -0.1378 -0.3690 19858TIP3 H116148 6.719 7.837 11.619 -0.3468 0.9296 0.5882 19858TIP3 H216149 6.718 7.731 11.726 -1.8197 3.0531 2.8053 19859TIP3 OH216150 11.453 10.693 0.840 0.1521 0.3657 -0.0833 19859TIP3 H116151 11.365 10.657 0.851 -0.1891 0.3331 -2.3760 19859TIP3 H216152 11.444 10.786 0.862 -0.4150 0.3169 -0.0910 19860TIP3 OH216153 2.774 9.074 2.407 -0.0894 -0.1825 -0.1420 19860TIP3 H116154 2.756 9.067 2.501 3.7121 -0.3483 0.7676 19860TIP3 H216155 2.789 9.167 2.392 0.8273 -0.3184 -0.1679 19861TIP3 OH216156 4.095 8.038 11.690 -0.0595 -0.1988 0.3835 19861TIP3 H116157 4.048 7.983 11.753 -0.9686 -1.1683 -1.0577 19861TIP3 H216158 4.035 8.044 11.615 -0.2693 3.3178 0.6702 19862TIP3 OH216159 0.173 4.406 1.802 0.1237 0.3567 0.3650 19862TIP3 H116160 0.146 4.476 1.744 -0.5061 1.5686 2.0309 19862TIP3 H216161 0.268 4.406 1.798 0.1555 1.7035 0.7520 19863TIP3 OH216162 9.390 5.948 4.198 0.0951 -0.0951 -0.6584 19863TIP3 H116163 9.400 5.934 4.104 2.3939 0.9871 -0.6508 19863TIP3 H216164 9.301 5.982 4.208 0.1762 0.8225 -2.6101 19864TIP3 OH216165 2.328 3.639 3.286 -0.2416 -0.7737 0.3522 19864TIP3 H116166 2.255 3.690 3.319 -3.5984 -1.2045 -5.1979 19864TIP3 H216167 2.385 3.703 3.244 -0.0320 -0.8751 0.4796 19865TIP3 OH216168 8.478 10.106 12.035 0.5317 -0.2423 0.2873 19865TIP3 H116169 8.559 10.118 11.986 0.6974 2.3353 1.0660 19865TIP3 H216170 8.507 10.092 12.125 0.1643 2.0572 0.8160 19866TIP3 OH216171 3.438 10.720 2.463 -0.1885 -0.1831 0.2361 19866TIP3 H116172 3.426 10.670 2.383 -2.5730 -0.1059 0.4881 19866TIP3 H216173 3.423 10.811 2.438 0.8775 0.0722 0.4418 19867TIP3 OH216174 6.877 4.543 0.606 0.0019 -0.2867 0.5753 19867TIP3 H116175 6.955 4.497 0.637 0.6785 0.3083 -0.2141 19867TIP3 H216176 6.874 4.622 0.659 0.5523 0.2134 -0.1348 19868TIP3 OH216177 11.466 0.510 1.338 -0.1074 0.0092 -0.0810 19868TIP3 H116178 11.495 0.515 1.429 -1.5778 0.5070 0.3855 19868TIP3 H216179 11.541 0.475 1.291 1.3927 1.5964 0.9891 19869TIP3 OH216180 5.189 2.958 12.516 0.0544 -0.4412 -0.4341 19869TIP3 H116181 5.265 2.920 12.561 0.7529 1.9173 0.5106 19869TIP3 H216182 5.136 2.996 12.586 0.7259 2.5610 -1.4118 19870TIP3 OH216183 10.264 1.220 11.900 -0.2101 0.1990 0.0431 19870TIP3 H116184 10.235 1.258 11.983 -0.9388 1.5393 -0.7893 19870TIP3 H216185 10.265 1.126 11.916 -1.8556 0.3271 1.1132 19871TIP3 OH216186 6.571 5.983 1.720 0.2587 -0.1706 0.2968 19871TIP3 H116187 6.594 6.076 1.726 -1.5401 0.3471 -0.1492 19871TIP3 H216188 6.511 5.969 1.792 -1.1070 -0.4358 -0.8422 19872TIP3 OH216189 8.402 2.649 13.527 0.2574 0.5512 0.0278 19872TIP3 H116190 8.401 2.570 13.582 -0.2454 -1.1641 -2.3250 19872TIP3 H216191 8.358 2.715 13.581 -1.9256 -1.5517 1.0098 19873TIP3 OH216192 6.084 4.665 9.918 0.0194 -0.0077 -0.4633 19873TIP3 H116193 6.152 4.650 9.852 -0.1364 -0.9306 -0.4249 19873TIP3 H216194 6.073 4.760 9.920 -0.2293 0.0174 -2.0238 19874TIP3 OH216195 7.718 9.339 11.339 -0.4766 0.3591 0.1619 19874TIP3 H116196 7.774 9.397 11.390 0.2592 -0.9126 0.8541 19874TIP3 H216197 7.750 9.347 11.249 0.0627 0.5204 0.3679 19875TIP3 OH216198 11.507 5.290 0.917 -0.5473 0.1132 0.1431 19875TIP3 H116199 11.436 5.273 0.855 -0.3822 0.9425 -0.2894 19875TIP3 H216200 11.515 5.385 0.918 1.2262 0.0040 -0.5925 19876TIP3 OH216201 9.783 6.246 13.237 0.1312 0.3492 0.3923 19876TIP3 H116202 9.780 6.338 13.263 1.0094 0.3689 0.4339 19876TIP3 H216203 9.785 6.198 13.320 -0.2115 0.2878 0.3692 19877TIP3 OH216204 4.005 2.095 2.953 -0.3851 -0.5034 0.6465 19877TIP3 H116205 4.098 2.083 2.973 -0.2473 -0.7256 -0.1130 19877TIP3 H216206 3.971 2.007 2.944 -0.2400 -0.4239 -0.9749 19878TIP3 OH216207 3.083 3.216 13.246 0.2200 -0.2047 0.3979 19878TIP3 H116208 3.091 3.261 13.162 -1.6254 -0.3289 0.1176 19878TIP3 H216209 3.171 3.181 13.263 1.2859 1.9795 -0.2189 19879TIP3 OH216210 3.202 2.111 9.025 -0.2174 -1.1812 -0.0770 19879TIP3 H116211 3.198 2.055 9.102 -0.2538 -2.3657 -0.9180 19879TIP3 H216212 3.208 2.051 8.951 -0.9393 -0.0942 -1.0654 19880TIP3 OH216213 4.765 9.847 10.117 0.3434 0.1198 0.6351 19880TIP3 H116214 4.860 9.833 10.112 0.4399 1.0865 -0.3778 19880TIP3 H216215 4.741 9.808 10.201 1.6167 -0.2511 0.8591 19881TIP3 OH216216 4.440 7.956 11.223 -0.1644 -0.4446 0.0279 19881TIP3 H116217 4.534 7.934 11.220 0.1671 0.8709 0.2898 19881TIP3 H216218 4.401 7.899 11.157 0.7493 -1.3256 0.2110 19882TIP3 OH216219 8.978 7.940 1.704 -0.3293 0.0359 -0.9887 19882TIP3 H116220 9.033 7.875 1.748 -0.3903 0.2305 -0.6167 19882TIP3 H216221 9.037 8.011 1.682 -0.2406 -0.1890 -1.4958 19883TIP3 OH216222 9.803 0.555 12.726 -0.2184 -0.2416 -0.6215 19883TIP3 H116223 9.790 0.559 12.821 0.3324 -0.5960 -0.5266 19883TIP3 H216224 9.826 0.644 12.701 -1.5084 0.1165 -0.6047 19884TIP3 OH216225 11.611 3.640 13.291 0.1198 -0.1010 0.3542 19884TIP3 H116226 11.574 3.560 13.328 0.2198 -0.0623 0.5432 19884TIP3 H216227 11.587 3.708 13.355 -0.2970 0.0857 0.0025 19885TIP3 OH216228 9.454 8.631 12.345 -0.4378 0.0136 -0.2017 19885TIP3 H116229 9.454 8.535 12.347 0.7153 0.0042 0.8566 19885TIP3 H216230 9.370 8.656 12.383 0.0728 -0.6159 1.4529 19886TIP3 OH216231 0.424 0.564 2.208 0.3216 -0.0245 0.2689 19886TIP3 H116232 0.402 0.653 2.179 1.8182 0.1353 -0.4844 19886TIP3 H216233 0.509 0.547 2.168 0.5412 -1.4029 1.2804 19887TIP3 OH216234 6.313 5.662 0.443 -0.2856 0.0566 -0.0738 19887TIP3 H116235 6.312 5.621 0.356 -0.0688 0.8136 -0.4370 19887TIP3 H216236 6.228 5.639 0.481 -0.7288 0.4271 -0.8197 19888TIP3 OH216237 11.050 7.469 11.107 -0.0358 0.0038 0.4469 19888TIP3 H116238 11.026 7.403 11.042 -1.1666 -0.3375 1.1881 19888TIP3 H216239 11.083 7.420 11.181 1.1390 0.3887 0.2009 19889TIP3 OH216240 0.076 2.971 12.974 0.4305 0.0828 0.4683 19889TIP3 H116241 0.032 2.902 13.023 -0.2433 -0.1936 -0.5023 19889TIP3 H216242 0.019 3.047 12.982 0.7509 0.2855 0.8345 19890TIP3 OH216243 2.354 3.405 13.006 0.0984 -0.7685 0.5806 19890TIP3 H116244 2.406 3.339 13.051 1.2355 0.1783 0.7148 19890TIP3 H216245 2.357 3.379 12.914 1.4068 -0.3766 0.4868 19891TIP3 OH216246 4.866 1.780 2.409 0.5421 0.4272 0.0619 19891TIP3 H116247 4.821 1.831 2.477 -1.6726 -0.2503 -0.8159 19891TIP3 H216248 4.904 1.846 2.351 -1.2542 1.1014 -0.3981 19892TIP3 OH216249 11.397 6.949 11.898 -0.1253 -0.0989 -0.6028 19892TIP3 H116250 11.455 7.022 11.881 0.3514 -0.3191 0.0233 19892TIP3 H216251 11.388 6.905 11.814 1.2268 -0.4952 -0.5690 19893TIP3 OH216252 3.099 3.547 9.862 -0.0789 -0.0055 -0.0946 19893TIP3 H116253 3.031 3.555 9.795 -0.5067 0.6184 0.4140 19893TIP3 H216254 3.173 3.598 9.828 -0.7920 1.4866 0.5389 19894TIP3 OH216255 7.265 10.207 12.773 0.3599 0.6728 -0.2305 19894TIP3 H116256 7.192 10.152 12.802 1.0439 -0.2796 -0.2770 19894TIP3 H216257 7.334 10.145 12.749 1.3056 1.5621 0.1175 19895TIP3 OH216258 4.147 7.266 13.383 -0.5648 0.2443 0.2398 19895TIP3 H116259 4.089 7.194 13.408 0.1011 0.1618 1.6788 19895TIP3 H216260 4.121 7.339 13.439 0.4748 0.3081 0.6629 19896TIP3 OH216261 6.449 1.963 8.429 0.0012 -0.0590 -0.3809 19896TIP3 H116262 6.393 1.946 8.353 -0.5853 0.4688 -0.0708 19896TIP3 H216263 6.497 1.881 8.442 1.6887 0.4808 -2.6177 19897TIP3 OH216264 7.058 8.894 11.715 -0.7450 -0.0208 0.6077 19897TIP3 H116265 6.980 8.950 11.709 0.4131 1.5215 -1.1457 19897TIP3 H216266 7.097 8.916 11.799 -1.1972 0.6082 0.6617 19898TIP3 OH216267 6.725 1.222 1.095 0.8178 -0.3038 -0.1155 19898TIP3 H116268 6.766 1.144 1.057 -2.7282 -1.9221 -1.0044 19898TIP3 H216269 6.690 1.194 1.179 0.4885 0.6472 0.0866 19899TIP3 OH216270 4.839 8.356 11.933 0.0974 -0.3560 0.0894 19899TIP3 H116271 4.915 8.315 11.892 0.0178 2.1271 -2.9630 19899TIP3 H216272 4.876 8.410 12.004 0.9829 -0.5109 -0.2425 19900TIP3 OH216273 1.565 7.094 12.223 -0.0077 0.0575 0.1754 19900TIP3 H116274 1.597 7.118 12.310 -0.8690 -1.1911 0.8639 19900TIP3 H216275 1.575 6.999 12.220 -1.2466 -0.0560 -0.5721 19901TIP3 OH216276 2.869 1.829 0.327 -0.1768 -0.8760 0.1791 19901TIP3 H116277 2.831 1.808 0.412 -1.3298 -0.5839 -0.2353 19901TIP3 H216278 2.802 1.801 0.264 -1.1349 2.4314 -0.4774 19902TIP3 OH216279 4.365 10.611 12.127 -0.3230 1.1125 0.7248 19902TIP3 H116280 4.352 10.562 12.045 -0.3982 3.0664 -0.4906 19902TIP3 H216281 4.288 10.667 12.134 -1.6654 -0.8389 3.6012 19903TIP3 OH216282 0.529 10.778 4.560 -0.8580 -0.3515 0.3249 19903TIP3 H116283 0.496 10.867 4.573 -0.2279 0.0052 -0.4924 19903TIP3 H216284 0.498 10.730 4.637 -1.8556 0.3792 0.4023 19904TIP3 OH216285 3.723 2.373 4.847 -0.2553 -0.3202 0.1412 19904TIP3 H116286 3.812 2.405 4.860 0.1850 -0.4583 -2.0670 19904TIP3 H216287 3.673 2.450 4.820 -0.4439 -0.5299 -0.1123 19905TIP3 OH216288 6.173 10.739 2.721 0.2354 -0.2226 -0.2339 19905TIP3 H116289 6.223 10.717 2.800 -0.8266 0.8086 0.7580 19905TIP3 H216290 6.177 10.659 2.668 1.9573 -0.5459 0.3116 19906TIP3 OH216291 1.276 5.745 9.446 0.1232 0.0807 -0.7783 19906TIP3 H116292 1.290 5.823 9.500 -0.4459 -0.9893 1.0250 19906TIP3 H216293 1.203 5.767 9.390 0.3727 1.0594 -0.7307 19907TIP3 OH216294 4.969 6.333 10.823 -0.2822 0.4807 -0.2861 19907TIP3 H116295 4.923 6.262 10.778 -0.2324 0.2619 0.0084 19907TIP3 H216296 5.035 6.289 10.876 -0.4363 0.7302 0.1152 19908TIP3 OH216297 2.127 1.714 11.665 -0.1176 0.0976 0.6144 19908TIP3 H116298 2.055 1.688 11.724 0.8469 -0.5429 1.5463 19908TIP3 H216299 2.169 1.631 11.642 -0.1641 0.3927 -0.5962 19909TIP3 OH216300 10.325 1.965 0.982 0.1910 -0.5251 -0.3719 19909TIP3 H116301 10.361 1.986 1.068 -0.2275 0.1985 -0.3623 19909TIP3 H216302 10.384 1.899 0.947 1.6282 0.7338 -0.4326 19910TIP3 OH216303 5.556 11.529 11.057 0.1140 -0.1108 -0.5305 19910TIP3 H116304 5.545 11.600 11.120 0.0969 -1.7135 1.4106 19910TIP3 H216305 5.648 11.533 11.033 -0.2345 1.5303 -1.7422 19911TIP3 OH216306 5.699 0.345 1.348 -0.0912 -0.0956 -0.0244 19911TIP3 H116307 5.698 0.433 1.386 -1.0171 0.5165 -1.4123 19911TIP3 H216308 5.772 0.346 1.287 1.4171 -1.0919 1.6696 19912TIP3 OH216309 9.326 9.043 12.530 0.6194 -0.2226 0.6898 19912TIP3 H116310 9.412 9.068 12.565 1.3864 0.6796 -1.6556 19912TIP3 H216311 9.346 8.990 12.453 -0.9358 -0.0976 0.1769 19913TIP3 OH216312 0.079 3.666 9.560 0.2507 0.6434 -0.1167 19913TIP3 H116313 0.174 3.657 9.572 0.2045 -0.8001 -0.6415 19913TIP3 H216314 0.067 3.660 9.465 -0.6198 -2.6233 0.0889 19914TIP3 OH216315 6.419 2.284 12.603 -0.1680 0.6985 0.2764 19914TIP3 H116316 6.399 2.370 12.639 1.4103 0.6304 1.4495 19914TIP3 H216317 6.510 2.268 12.628 -0.0071 -0.7552 -1.0522 19915TIP3 OH216318 3.202 4.301 1.075 0.4684 0.2069 -0.3663 19915TIP3 H116319 3.238 4.388 1.089 -0.5251 0.2516 2.3641 19915TIP3 H216320 3.275 4.242 1.094 1.3432 0.3637 -2.8820 19916TIP3 OH216321 6.507 9.196 2.316 0.1653 -0.1184 0.2983 19916TIP3 H116322 6.449 9.245 2.375 0.3489 1.4092 -0.7317 19916TIP3 H216323 6.452 9.177 2.240 0.3994 -0.6163 0.2512 19917TIP3 OH216324 7.798 2.654 1.818 -0.4781 -0.0723 0.2406 19917TIP3 H116325 7.884 2.689 1.793 0.6784 -1.1005 2.4403 19917TIP3 H216326 7.781 2.585 1.754 -0.4999 1.2460 -1.2246 19918TIP3 OH216327 10.294 3.083 9.462 -0.0155 0.1148 -0.1061 19918TIP3 H116328 10.362 3.016 9.471 -0.8564 -0.6131 1.2640 19918TIP3 H216329 10.306 3.139 9.539 0.7459 1.6491 -1.2964 19919TIP3 OH216330 10.694 3.882 4.616 0.5098 0.2974 -0.5228 19919TIP3 H116331 10.661 3.854 4.702 0.3266 1.0517 -0.3362 19919TIP3 H216332 10.639 3.836 4.553 2.4309 -2.4898 -0.3349 19920TIP3 OH216333 1.311 0.114 9.360 0.0355 -0.5390 0.0061 19920TIP3 H116334 1.250 0.055 9.404 -0.3837 -1.4592 -1.7338 19920TIP3 H216335 1.271 0.132 9.275 -0.3740 3.1680 0.8102 19921TIP3 OH216336 5.235 10.562 3.766 -0.2057 0.0834 -0.6138 19921TIP3 H116337 5.151 10.535 3.804 0.4659 -3.3886 -1.2334 19921TIP3 H216338 5.292 10.575 3.841 -0.9602 1.4084 -0.2322 19922TIP3 OH216339 10.635 3.905 9.425 -0.0715 0.4637 0.7644 19922TIP3 H116340 10.665 3.995 9.438 -0.6776 0.6091 1.2048 19922TIP3 H216341 10.540 3.910 9.433 -0.3494 0.1903 -1.6248 19923TIP3 OH216342 1.024 5.568 4.030 -0.9169 -0.3460 0.1664 19923TIP3 H116343 0.961 5.639 4.019 -0.0462 0.4688 0.2803 19923TIP3 H216344 1.011 5.538 4.120 -0.6023 0.3636 0.4575 19924TIP3 OH216345 10.794 1.841 12.372 0.3542 -0.5501 -0.8728 19924TIP3 H116346 10.852 1.873 12.302 0.6507 -0.8119 -0.7496 19924TIP3 H216347 10.707 1.872 12.347 0.7226 0.9377 -0.4142 19925TIP3 OH216348 2.412 8.353 11.926 -0.1496 -0.5113 0.5574 19925TIP3 H116349 2.441 8.353 11.834 1.1455 -1.3509 0.9394 19925TIP3 H216350 2.482 8.396 11.973 -0.0366 -1.5451 1.3669 19926TIP3 OH216351 6.979 3.093 10.817 -0.4288 -0.4904 -0.6281 19926TIP3 H116352 6.943 3.101 10.905 -0.4012 0.4843 -0.6862 19926TIP3 H216353 6.903 3.106 10.759 -0.3088 -0.3105 -0.7458 19927TIP3 OH216354 5.004 2.950 13.001 0.1408 0.0878 -0.4267 19927TIP3 H116355 5.064 2.910 13.064 0.8325 1.1209 -0.4199 19927TIP3 H216356 4.917 2.925 13.033 0.5398 -1.8501 -0.7178 19928TIP3 OH216357 4.161 5.094 12.853 0.3260 -0.4414 0.3753 19928TIP3 H116358 4.142 5.007 12.888 0.9583 -0.4989 0.5897 19928TIP3 H216359 4.206 5.077 12.770 0.2761 -0.3138 0.3210 19929TIP3 OH216360 10.601 5.358 0.008 0.4290 0.2554 0.1127 19929TIP3 H116361 10.536 5.410 0.056 -2.6934 -1.5481 -1.8131 19929TIP3 H216362 10.584 5.268 0.035 1.3350 -0.3737 -1.3040 19930TIP3 OH216363 4.447 8.659 4.369 -0.4740 -0.4448 -0.1866 19930TIP3 H116364 4.512 8.728 4.378 -0.8013 -0.1540 -0.0449 19930TIP3 H216365 4.429 8.630 4.458 -2.6565 1.4587 0.0889 19931TIP3 OH216366 8.702 5.339 0.677 0.3619 0.3000 -0.0022 19931TIP3 H116367 8.699 5.350 0.582 -0.6311 1.0954 0.1040 19931TIP3 H216368 8.744 5.253 0.690 0.0920 -0.0243 -1.1587 19932TIP3 OH216369 0.172 7.068 10.975 0.0749 0.0647 -0.3716 19932TIP3 H116370 0.261 7.034 10.976 0.2682 0.5684 -0.5385 19932TIP3 H216371 0.182 7.163 10.968 -0.4155 0.3429 1.9938 19933TIP3 OH216372 8.554 3.546 0.624 -0.2290 0.2251 0.6007 19933TIP3 H116373 8.603 3.471 0.591 0.1014 1.0711 -0.9146 19933TIP3 H216374 8.463 3.516 0.624 -0.0510 -0.3428 0.5090 19934TIP3 OH216375 6.423 1.531 2.472 -0.1926 -0.7865 -0.3568 19934TIP3 H116376 6.362 1.582 2.525 0.2595 4.1034 -3.8542 19934TIP3 H216377 6.372 1.455 2.443 -2.8301 0.3221 1.0287 19935TIP3 OH216378 4.940 11.217 2.900 0.1420 0.3955 -0.4476 19935TIP3 H116379 5.001 11.265 2.845 0.6019 0.9921 0.5639 19935TIP3 H216380 4.881 11.284 2.935 0.0492 0.0731 0.0266 19936TIP3 OH216381 7.953 1.298 1.895 0.1338 -0.1387 0.0922 19936TIP3 H116382 7.954 1.242 1.817 -1.0726 0.4405 -0.3607 19936TIP3 H216383 8.040 1.337 1.897 1.7192 -3.3623 1.4669 19937TIP3 OH216384 8.887 8.144 13.115 0.4851 -0.1657 0.4613 19937TIP3 H116385 8.821 8.111 13.176 1.3824 -1.5145 0.7434 19937TIP3 H216386 8.901 8.072 13.053 2.6944 -0.4975 1.2433 19938TIP3 OH216387 5.305 10.160 2.781 -0.5534 0.3448 -0.4988 19938TIP3 H116388 5.287 10.229 2.845 -0.9543 0.7618 -1.0469 19938TIP3 H216389 5.264 10.191 2.700 1.1773 0.5191 -1.3496 19939TIP3 OH216390 3.732 3.183 0.721 -0.2538 0.4559 0.0999 19939TIP3 H116391 3.821 3.149 0.721 -0.6622 -0.6631 -0.1922 19939TIP3 H216392 3.741 3.276 0.699 0.8847 0.5224 0.8020 19940TIP3 OH216393 10.317 2.609 9.762 0.4423 0.0204 -0.2230 19940TIP3 H116394 10.258 2.627 9.688 0.4534 2.9807 0.3568 19940TIP3 H216395 10.305 2.516 9.779 -4.5686 0.4307 0.1765 19941TIP3 OH216396 3.565 5.399 10.126 0.3688 0.2464 -0.1954 19941TIP3 H116397 3.628 5.458 10.084 0.8100 -1.0517 -1.4208 19941TIP3 H216398 3.539 5.338 10.057 -0.6112 -0.5740 0.8586 19942TIP3 OH216399 10.693 0.894 10.596 -0.2244 -0.4549 0.5529 19942TIP3 H116400 10.712 0.800 10.590 -1.3782 -0.6504 -0.3204 19942TIP3 H216401 10.601 0.902 10.571 -0.6061 0.7413 2.1702 19943TIP3 OH216402 1.026 5.791 12.245 0.1319 0.1448 0.8016 19943TIP3 H116403 1.038 5.860 12.310 1.2140 0.9281 -0.1963 19943TIP3 H216404 0.952 5.820 12.192 1.0201 0.9134 -0.0496 19944TIP3 OH216405 1.131 2.719 9.361 -0.2136 -0.2154 0.1809 19944TIP3 H116406 1.161 2.654 9.424 1.8272 2.9029 2.7492 19944TIP3 H216407 1.204 2.731 9.301 -0.4384 -0.0925 -0.0715 19945TIP3 OH216408 1.318 2.082 0.133 -0.5850 -0.2843 -0.0402 19945TIP3 H116409 1.318 2.152 0.198 -1.2260 -0.3086 -0.0164 19945TIP3 H216410 1.377 2.114 0.065 -2.0420 0.9795 -0.7713 19946TIP3 OH216411 1.431 3.925 0.531 0.0318 -0.1394 -0.1674 19946TIP3 H116412 1.475 3.867 0.594 -0.3739 -0.4122 -0.1270 19946TIP3 H216413 1.391 3.865 0.467 -0.7280 0.0716 0.0963 19947TIP3 OH216414 0.614 6.882 13.579 0.3527 -0.3567 -0.2506 19947TIP3 H116415 0.627 6.942 13.505 -0.8437 -2.0878 -1.9523 19947TIP3 H216416 0.693 6.829 13.581 0.7592 0.2434 0.3102 19948TIP3 OH216417 0.678 5.878 11.609 0.8209 -0.0813 0.0568 19948TIP3 H116418 0.731 5.802 11.583 -0.0027 -0.3221 -1.0100 19948TIP3 H216419 0.601 5.873 11.552 0.6634 1.4563 0.1115 19949TIP3 OH216420 2.481 3.510 3.044 -0.3862 0.0165 0.6901 19949TIP3 H116421 2.394 3.509 3.084 -0.5336 -0.4223 0.3635 19949TIP3 H216422 2.479 3.439 2.980 0.4514 -0.4871 1.2050 19950TIP3 OH216423 10.082 1.351 1.678 -0.2307 -0.0363 0.1457 19950TIP3 H116424 10.113 1.338 1.767 0.6044 -0.5496 -0.2075 19950TIP3 H216425 10.035 1.270 1.656 0.2373 -0.2291 -0.1499 19951TIP3 OH216426 2.862 9.722 1.894 0.5490 0.7241 0.0629 19951TIP3 H116427 2.950 9.733 1.857 0.8481 0.2550 0.6182 19951TIP3 H216428 2.808 9.695 1.820 0.8298 1.1901 -0.3212 19952TIP3 OH216429 2.486 2.638 11.824 0.0756 -0.0476 -0.2529 19952TIP3 H116430 2.450 2.581 11.756 -1.0371 -0.8376 0.9423 19952TIP3 H216431 2.580 2.620 11.824 -0.1546 -1.3280 -0.4282 19953TIP3 OH216432 7.068 1.574 12.880 -0.1615 0.9318 -0.1852 19953TIP3 H116433 7.085 1.580 12.786 2.3575 2.1589 0.2698 19953TIP3 H216434 6.978 1.607 12.891 -0.4500 0.8868 -2.1162 19954TIP3 OH216435 11.240 6.177 2.174 0.2236 0.5590 -0.0588 19954TIP3 H116436 11.174 6.200 2.239 -0.7606 -2.1155 -0.0289 19954TIP3 H216437 11.293 6.109 2.216 -1.3650 -2.3628 -2.4306 19955TIP3 OH216438 10.457 1.621 1.861 -0.4995 -0.5382 0.1306 19955TIP3 H116439 10.365 1.648 1.855 -0.2466 1.1093 2.6303 19955TIP3 H216440 10.506 1.699 1.836 0.2579 -1.0463 0.0185 19956TIP3 OH216441 3.708 6.412 10.689 0.3732 0.4002 -0.2725 19956TIP3 H116442 3.698 6.384 10.780 0.6668 2.3568 0.4101 19956TIP3 H216443 3.765 6.489 10.693 1.8024 -0.4513 -2.3040 19957TIP3 OH216444 1.248 6.602 4.150 0.4527 0.1098 0.2757 19957TIP3 H116445 1.203 6.648 4.221 -0.4702 -1.5804 0.8218 19957TIP3 H216446 1.324 6.562 4.193 0.7333 0.3272 -0.0121 19958TIP3 OH216447 2.524 1.943 1.218 0.7321 0.3250 -0.3008 19958TIP3 H116448 2.509 1.848 1.213 1.0973 0.1607 1.2646 19958TIP3 H216449 2.512 1.964 1.310 -0.0575 1.9479 -0.7482 19959TIP3 OH216450 3.907 5.380 11.718 -0.6417 0.0165 0.1442 19959TIP3 H116451 3.880 5.458 11.768 -0.4260 -0.1608 0.5410 19959TIP3 H216452 3.867 5.307 11.765 0.2904 -0.2274 0.5798 19960TIP3 OH216453 9.908 1.696 0.493 -0.0190 -0.0177 0.0300 19960TIP3 H116454 9.888 1.627 0.556 -1.1566 0.1079 -0.1709 19960TIP3 H216455 9.907 1.777 0.545 -1.1893 0.1126 -0.1645 19961TIP3 OH216456 0.362 2.626 13.500 0.0738 0.2145 0.2390 19961TIP3 H116457 0.427 2.692 13.525 -1.1074 0.3833 3.3860 19961TIP3 H216458 0.289 2.677 13.464 -0.1307 0.4865 1.0193 19962TIP3 OH216459 1.320 7.782 1.692 -0.2445 0.4553 -0.3282 19962TIP3 H116460 1.226 7.798 1.681 -0.2053 0.7125 -0.3166 19962TIP3 H216461 1.360 7.868 1.678 0.1768 -0.0349 -2.3290 19963TIP3 OH216462 3.225 1.398 9.007 0.6498 -0.1741 0.8634 19963TIP3 H116463 3.273 1.423 8.929 0.5396 0.5065 1.0118 19963TIP3 H216464 3.170 1.324 8.978 0.7270 -0.0312 0.3438 19964TIP3 OH216465 8.057 5.029 12.767 -0.1690 0.2488 0.6865 19964TIP3 H116466 8.101 4.959 12.816 0.6676 0.8626 0.8257 19964TIP3 H216467 8.120 5.054 12.699 -0.6385 0.5762 0.3656 19965TIP3 OH216468 0.249 6.217 2.652 -0.5835 0.2992 -0.4384 19965TIP3 H116469 0.165 6.254 2.624 -1.2333 -0.2971 0.6116 19965TIP3 H216470 0.275 6.158 2.582 -1.3244 0.0940 -0.5495 19966TIP3 OH216471 0.462 6.576 2.395 -0.0949 0.2237 -0.4609 19966TIP3 H116472 0.485 6.669 2.389 0.0266 0.3091 0.9603 19966TIP3 H216473 0.390 6.573 2.458 0.5038 -0.7197 0.2088 19967TIP3 OH216474 1.250 0.111 11.959 0.7126 0.4363 0.3455 19967TIP3 H116475 1.214 0.046 11.899 1.1228 -0.1130 0.6768 19967TIP3 H216476 1.338 0.078 11.980 -0.6375 -1.3538 4.0218 19968TIP3 OH216477 0.080 4.069 13.344 -0.7118 -0.2248 -0.5442 19968TIP3 H116478 0.156 4.011 13.342 -1.0021 -0.6521 0.1648 19968TIP3 H216479 0.113 4.150 13.383 -0.3321 0.0554 -1.4257 19969TIP3 OH216480 2.770 7.768 2.523 -0.1101 0.2630 -0.6040 19969TIP3 H116481 2.714 7.776 2.599 0.8195 1.1015 0.0244 19969TIP3 H216482 2.832 7.840 2.531 -0.8652 1.2755 -2.9214 19970TIP3 OH216483 2.785 2.699 3.340 -0.0725 -0.5208 -0.2754 19970TIP3 H116484 2.751 2.785 3.317 0.0886 -0.7310 -1.3363 19970TIP3 H216485 2.800 2.704 3.434 -1.5190 0.0968 -0.0570 19971TIP3 OH216486 2.552 2.594 3.682 -0.2698 -0.7970 0.4395 19971TIP3 H116487 2.554 2.591 3.586 -3.9196 -0.6259 0.2129 19971TIP3 H216488 2.547 2.503 3.709 0.8750 -0.8510 0.5162 19972TIP3 OH216489 7.195 4.499 9.691 -0.3511 0.2773 -0.0582 19972TIP3 H116490 7.103 4.473 9.698 -0.0339 -0.9420 -0.1873 19972TIP3 H216491 7.192 4.594 9.681 -1.6895 0.1326 -1.5612 19973TIP3 OH216492 0.179 1.503 11.199 0.2771 -0.5391 0.6287 19973TIP3 H116493 0.206 1.594 11.185 -0.4928 -0.3633 0.2415 19973TIP3 H216494 0.247 1.452 11.155 0.7846 -0.1615 0.9582 19974TIP3 OH216495 11.460 2.389 11.355 -0.2463 -0.0869 -0.7243 19974TIP3 H116496 11.471 2.364 11.447 -0.4881 1.1061 -0.3534 19974TIP3 H216497 11.400 2.324 11.319 -0.7921 -0.0958 0.1792 19975TIP3 OH216498 9.605 3.866 1.021 0.0312 0.1312 -0.2271 19975TIP3 H116499 9.582 3.956 0.996 -1.2270 0.1851 1.0206 19975TIP3 H216500 9.542 3.811 0.975 -1.7818 0.1845 2.0128 19976TIP3 OH216501 5.829 11.576 11.832 0.0543 0.9676 0.3398 19976TIP3 H116502 5.773 11.652 11.849 -0.3525 0.3955 1.6602 19976TIP3 H216503 5.898 11.582 11.897 -2.1693 -1.8989 3.2684 19977TIP3 OH216504 10.791 6.290 1.648 0.3786 0.1550 -0.6327 19977TIP3 H116505 10.816 6.345 1.722 0.9174 -1.3821 0.3917 19977TIP3 H216506 10.842 6.210 1.661 -0.7258 -0.7676 -1.7933 19978TIP3 OH216507 8.972 5.897 10.521 -0.3202 -0.0279 -0.0895 19978TIP3 H116508 8.986 5.901 10.427 -1.2617 1.1947 -0.2112 19978TIP3 H216509 8.955 5.988 10.546 1.1218 -0.1422 1.4703 19979TIP3 OH216510 5.800 9.362 3.435 -0.3492 0.0464 0.1454 19979TIP3 H116511 5.884 9.321 3.412 -0.3272 0.0450 0.2276 19979TIP3 H216512 5.754 9.297 3.487 -0.6638 -0.1928 -0.4246 19980TIP3 OH216513 9.380 0.336 0.893 0.6541 0.4600 -0.1908 19980TIP3 H116514 9.360 0.375 0.808 0.2420 2.5122 0.7963 19980TIP3 H216515 9.301 0.288 0.917 0.0264 1.5051 -0.1102 19981TIP3 OH216516 7.205 8.485 3.459 -0.0264 -0.2868 -0.3142 19981TIP3 H116517 7.195 8.560 3.518 1.7629 0.2955 -0.6988 19981TIP3 H216518 7.172 8.515 3.375 2.8679 0.9942 -1.1091 19982TIP3 OH216519 2.267 6.677 2.716 0.1683 -0.1688 0.0041 19982TIP3 H116520 2.181 6.719 2.710 0.4728 0.4171 -0.3887 19982TIP3 H216521 2.296 6.694 2.805 1.0293 2.0010 -0.6087 19983TIP3 OH216522 2.426 6.340 9.683 0.4401 -0.3783 -0.3910 19983TIP3 H116523 2.378 6.284 9.744 0.3334 -0.0431 -0.1652 19983TIP3 H216524 2.365 6.355 9.610 1.0005 -1.8005 -1.1957 19984TIP3 OH216525 2.611 5.645 0.813 0.2274 -0.2124 0.0981 19984TIP3 H116526 2.575 5.560 0.789 -0.6368 -0.2521 1.4354 19984TIP3 H216527 2.672 5.666 0.742 -1.0620 -0.9862 -1.3034 19985TIP3 OH216528 8.211 3.480 10.562 -0.5334 0.2602 0.5205 19985TIP3 H116529 8.260 3.550 10.605 1.3363 -1.0020 0.5487 19985TIP3 H216530 8.277 3.428 10.516 -1.9384 -1.0878 -0.0924 19986TIP3 OH216531 10.313 0.772 0.069 0.1314 -0.3473 0.2951 19986TIP3 H116532 10.372 0.837 0.106 -1.9875 2.1697 -0.3895 19986TIP3 H216533 10.359 0.738 -0.007 -0.0693 3.3947 -1.7581 19987TIP3 OH216534 11.419 11.142 13.427 0.4407 -0.2343 -0.1018 19987TIP3 H116535 11.425 11.238 13.426 -0.2336 -0.1782 -1.3882 19987TIP3 H216536 11.353 11.123 13.493 -0.9528 0.3366 -1.2634 19988TIP3 OH216537 6.917 3.186 9.303 -0.4839 -0.3156 -0.5334 19988TIP3 H116538 6.893 3.180 9.211 1.4143 -0.9986 -1.0281 19988TIP3 H216539 6.948 3.098 9.326 0.2666 0.1617 0.3801 19989TIP3 OH216540 4.162 10.713 0.093 0.2548 0.5758 0.6122 19989TIP3 H116541 4.125 10.780 0.034 -1.6683 -2.2503 -1.6760 19989TIP3 H216542 4.088 10.656 0.113 2.0306 -1.5493 1.4774 19990TIP3 OH216543 8.798 1.389 9.517 -0.1985 -0.2689 -0.4298 19990TIP3 H116544 8.708 1.418 9.502 -0.2418 0.0915 0.4499 19990TIP3 H216545 8.790 1.319 9.582 0.2924 1.2812 1.4125 19991TIP3 OH216546 3.978 8.968 13.069 0.3342 -0.1341 0.0028 19991TIP3 H116547 3.901 8.979 13.125 0.2543 -1.1251 0.1011 19991TIP3 H216548 3.948 8.912 12.997 0.7351 0.2015 -0.4323 19992TIP3 OH216549 11.558 6.649 1.446 0.4020 -0.8821 0.4962 19992TIP3 H116550 11.531 6.656 1.354 -1.5181 3.0335 1.1020 19992TIP3 H216551 11.628 6.713 1.455 -0.8665 0.3982 2.0657 19993TIP3 OH216552 4.701 9.028 4.303 -0.7389 0.1216 0.0437 19993TIP3 H116553 4.723 9.103 4.358 1.2105 1.7742 -2.7442 19993TIP3 H216554 4.608 9.040 4.281 -0.7199 1.1361 0.4754 19994TIP3 OH216555 5.573 7.997 3.126 -0.2075 0.3022 0.7051 19994TIP3 H116556 5.573 7.905 3.099 0.1238 0.1262 1.2817 19994TIP3 H216557 5.481 8.019 3.141 -0.3822 0.3634 -0.4102 19995TIP3 OH216558 8.680 10.635 4.028 -0.0587 0.5748 0.1730 19995TIP3 H116559 8.630 10.624 3.947 0.0693 -0.3291 0.2064 19995TIP3 H216560 8.702 10.728 4.030 -1.3317 0.8960 -0.0761 19996TIP3 OH216561 5.866 0.397 9.484 0.5917 0.2501 0.4782 19996TIP3 H116562 5.817 0.320 9.512 2.6542 -1.1910 0.3388 19996TIP3 H216563 5.946 0.362 9.445 0.9146 2.4290 -0.9938 19997TIP3 OH216564 4.359 7.360 11.709 -0.7963 0.2666 0.1946 19997TIP3 H116565 4.343 7.277 11.753 -0.1887 -0.4955 -0.9671 19997TIP3 H216566 4.278 7.379 11.662 -1.4059 1.0261 1.5032 19998TIP3 OH216567 11.291 3.165 2.114 0.1969 -0.0523 0.1019 19998TIP3 H116568 11.262 3.127 2.031 1.6788 0.8602 -0.9114 19998TIP3 H216569 11.350 3.099 2.151 1.3136 0.4188 -0.7409 19999TIP3 OH216570 5.701 0.152 9.573 0.2111 0.5962 0.4944 19999TIP3 H116571 5.657 0.181 9.653 0.4601 -0.4626 1.0303 19999TIP3 H216572 5.631 0.136 9.510 -0.2393 -1.4925 1.4741 20000TIP3 OH216573 2.838 9.238 12.271 -1.2777 -0.3760 -0.6243 20000TIP3 H116574 2.775 9.228 12.200 -0.5162 2.0121 -1.7408 20000TIP3 H216575 2.847 9.332 12.283 1.2324 -0.6450 0.2599 20001TIP3 OH216576 8.480 3.105 2.163 0.0213 0.1997 -0.5448 20001TIP3 H116577 8.520 3.139 2.243 2.1208 -1.9756 -0.5672 20001TIP3 H216578 8.455 3.183 2.113 -0.2387 1.6073 1.6653 20002TIP3 OH216579 9.463 8.457 12.790 -0.5993 -0.3875 -0.3370 20002TIP3 H116580 9.467 8.420 12.878 2.2449 1.4011 0.4211 20002TIP3 H216581 9.492 8.547 12.801 -2.0824 0.4831 -2.8737 20003TIP3 OH216582 11.182 9.660 0.769 0.2335 -0.0358 0.7649 20003TIP3 H116583 11.221 9.746 0.752 -0.4541 0.1380 -0.0204 20003TIP3 H216584 11.088 9.674 0.761 0.1479 -1.0452 -0.3951 20004TIP3 OH216585 3.231 1.935 9.853 -0.5123 -0.2417 -0.5379 20004TIP3 H116586 3.175 2.008 9.879 0.3807 0.4654 -0.5414 20004TIP3 H216587 3.200 1.861 9.904 0.2715 0.7750 1.5023 20005TIP3 OH216588 4.217 1.899 11.060 -0.4962 -0.3613 -0.1209 20005TIP3 H116589 4.158 1.953 11.112 -1.2601 0.4889 -1.8008 20005TIP3 H216590 4.168 1.880 10.980 1.5142 0.4883 -1.6493 20006TIP3 OH216591 1.972 4.726 1.169 0.0305 0.0002 -0.5040 20006TIP3 H116592 1.921 4.753 1.245 -0.2551 3.0195 -1.6461 20006TIP3 H216593 2.055 4.696 1.205 -0.5260 0.2770 1.0636 20007TIP3 OH216594 9.574 6.672 8.104 -0.4121 -0.0749 0.1361 20007TIP3 H116595 9.639 6.618 8.061 -1.7119 -0.4364 -1.4498 20007TIP3 H216596 9.620 6.710 8.179 1.7509 0.0681 -1.1878 20008TIP3 OH216597 4.013 11.456 9.493 0.5054 -0.2839 -0.0144 20008TIP3 H116598 4.048 11.508 9.565 -0.1368 0.8103 -0.4766 20008TIP3 H216599 4.027 11.509 9.415 -1.4758 -0.1080 -0.3170 20009TIP3 OH216600 5.236 3.237 2.791 -0.2189 0.6986 -0.5162 20009TIP3 H116601 5.321 3.224 2.832 -1.4366 -0.2231 1.9189 20009TIP3 H216602 5.216 3.154 2.749 -0.0273 0.8325 -0.8728 20010TIP3 OH216603 1.753 3.583 1.944 -0.2701 -0.1209 0.4219 20010TIP3 H116604 1.807 3.505 1.946 0.5820 0.3824 -1.1212 20010TIP3 H216605 1.790 3.640 2.012 -0.3703 -0.7234 0.9828 20011TIP3 OH216606 1.983 7.853 2.772 0.0647 -0.1447 0.0293 20011TIP3 H116607 1.891 7.856 2.796 0.0140 1.6335 -0.2599 20011TIP3 H216608 2.010 7.945 2.766 1.6414 -0.6120 -0.7142 20012TIP3 OH216609 0.600 11.520 11.868 -0.0202 -0.1243 -0.0413 20012TIP3 H116610 0.518 11.554 11.902 -1.3040 -0.9037 -2.1694 20012TIP3 H216611 0.580 11.430 11.842 2.6130 -1.8726 3.1740 20013TIP3 OH216612 9.827 8.178 3.902 0.0885 -0.3004 0.3555 20013TIP3 H116613 9.818 8.272 3.885 1.7971 -0.3401 -1.0994 20013TIP3 H216614 9.904 8.171 3.960 2.0721 -0.9132 -2.1709 20014TIP3 OH216615 3.250 0.139 0.069 -0.9463 -0.3048 0.0201 20014TIP3 H116616 3.221 0.187 0.146 -0.7532 3.6731 -2.1272 20014TIP3 H216617 3.330 0.184 0.041 0.1006 -2.8615 -1.4337 20015TIP3 OH216618 1.973 6.314 2.471 -0.1432 0.5918 -0.9989 20015TIP3 H116619 1.928 6.389 2.434 -0.2482 2.4733 2.5546 20015TIP3 H216620 2.038 6.351 2.531 -1.9381 -1.9399 2.9508 20016TIP3 OH216621 0.782 3.292 11.428 0.0279 0.3628 0.1806 20016TIP3 H116622 0.780 3.386 11.408 -0.5916 0.5070 0.8600 20016TIP3 H216623 0.774 3.249 11.343 0.9845 0.9156 -0.2019 20017TIP3 OH216624 8.389 8.062 0.580 -0.0914 0.2354 -0.4938 20017TIP3 H116625 8.343 8.050 0.663 1.6743 -1.3649 0.3296 20017TIP3 H216626 8.435 8.145 0.589 -0.5039 0.4331 -0.1786 20018TIP3 OH216627 4.848 10.310 12.331 -0.2129 -0.0278 0.0787 20018TIP3 H116628 4.875 10.383 12.386 -0.8382 0.0816 0.2466 20018TIP3 H216629 4.819 10.351 12.249 -0.8084 -0.0584 0.2669 20019TIP3 OH216630 0.691 8.384 10.438 -0.1089 -0.0312 0.0339 20019TIP3 H116631 0.733 8.412 10.520 -0.6599 0.3014 0.2139 20019TIP3 H216632 0.619 8.328 10.467 0.9096 -1.5634 -0.3206 20020TIP3 OH216633 3.809 5.879 4.145 -0.2771 -0.3792 -0.0869 20020TIP3 H116634 3.863 5.842 4.076 -0.4458 0.6917 -0.8124 20020TIP3 H216635 3.832 5.972 4.146 -3.3251 0.4941 -1.6170 20021TIP3 OH216636 3.067 9.026 1.877 0.0151 0.4165 0.1849 20021TIP3 H116637 3.114 8.991 1.802 0.6540 -1.6046 1.4481 20021TIP3 H216638 3.080 9.121 1.872 2.3702 0.1014 -0.7308 20022TIP3 OH216639 4.851 6.569 13.587 0.0716 0.0941 -0.1642 20022TIP3 H116640 4.789 6.564 13.514 -2.2443 -2.3527 1.7443 20022TIP3 H216641 4.889 6.481 13.591 -0.0835 0.0764 1.7052 20023TIP3 OH216642 1.796 5.484 13.106 0.4216 0.8356 -0.2039 20023TIP3 H116643 1.840 5.478 13.191 1.5489 -1.5893 -0.8556 20023TIP3 H216644 1.860 5.526 13.049 1.4105 -1.3612 -0.8004 20024TIP3 OH216645 1.556 1.727 9.397 0.3900 0.0948 -0.3090 20024TIP3 H116646 1.573 1.782 9.321 -3.4010 1.6597 -0.2232 20024TIP3 H216647 1.570 1.785 9.472 2.1403 -0.8851 0.1983 20025TIP3 OH216648 4.923 0.481 11.293 0.0340 0.3409 0.0007 20025TIP3 H116649 4.896 0.479 11.384 0.5968 -0.2870 0.1618 20025TIP3 H216650 5.019 0.489 11.296 0.5054 -3.3927 -0.4094 20026TIP3 OH216651 4.907 2.403 0.270 -0.5026 1.2274 -0.1452 20026TIP3 H116652 4.924 2.458 0.347 2.8998 -0.9282 0.8797 20026TIP3 H216653 4.889 2.316 0.306 -0.6071 0.5341 -1.7761 20027TIP3 OH216654 4.389 1.765 3.711 0.3174 -0.1105 -0.1523 20027TIP3 H116655 4.355 1.853 3.694 0.7337 0.0522 -0.1450 20027TIP3 H216656 4.339 1.734 3.787 -0.1301 -0.0521 -0.4183 20028TIP3 OH216657 3.480 9.012 4.816 0.0221 -0.7581 -0.0858 20028TIP3 H116658 3.565 9.049 4.837 -0.8985 0.8779 0.9991 20028TIP3 H216659 3.432 9.012 4.899 -1.7628 0.4447 -1.0513 20029TIP3 OH216660 1.554 3.339 3.129 -0.1814 0.1927 0.2330 20029TIP3 H116661 1.474 3.379 3.164 1.4111 3.2838 0.7384 20029TIP3 H216662 1.592 3.293 3.204 1.0304 3.1724 1.6360 20030TIP3 OH216663 1.544 9.042 1.431 -0.3143 -0.5487 0.0438 20030TIP3 H116664 1.468 9.076 1.477 0.3913 -0.8450 1.4748 20030TIP3 H216665 1.575 9.116 1.378 -1.0232 -0.1438 0.1919 20031TIP3 OH216666 11.436 6.020 11.265 -0.2023 0.2100 -0.2797 20031TIP3 H116667 11.368 6.042 11.202 0.5857 0.9554 -0.9031 20031TIP3 H216668 11.437 5.925 11.269 -0.7017 0.1803 -0.9037 20032TIP3 OH216669 8.442 8.193 1.259 0.3787 -0.6399 0.4154 20032TIP3 H116670 8.517 8.182 1.318 0.6238 -0.8888 0.0533 20032TIP3 H216671 8.464 8.144 1.181 -0.5417 -1.4426 0.6360 20033TIP3 OH216672 3.576 10.847 12.817 -0.3098 0.1362 0.3022 20033TIP3 H116673 3.636 10.828 12.889 0.0321 0.2470 0.0500 20033TIP3 H216674 3.583 10.771 12.759 0.3123 0.5786 -0.2097 20034TIP3 OH216675 6.623 8.835 3.649 -0.3443 0.1721 -0.8915 20034TIP3 H116676 6.676 8.902 3.606 -0.3088 -0.3379 -1.6517 20034TIP3 H216677 6.649 8.753 3.608 -1.2710 -0.1663 -0.8312 20035TIP3 OH216678 5.736 11.485 1.113 0.1426 -0.0260 -0.5842 20035TIP3 H116679 5.825 11.517 1.126 -0.0782 0.4529 -0.2243 20035TIP3 H216680 5.697 11.488 1.200 -0.3146 0.0280 -0.7918 20036TIP3 OH216681 7.195 8.636 11.436 -0.0474 0.4771 -0.3298 20036TIP3 H116682 7.243 8.586 11.369 -0.2433 0.0545 -0.1610 20036TIP3 H216683 7.251 8.633 11.513 -0.0287 0.5806 -0.3390 20037TIP3 OH216684 4.101 9.212 0.294 0.1223 0.8980 0.1598 20037TIP3 H116685 4.169 9.258 0.343 -0.0663 0.6339 0.6663 20037TIP3 H216686 4.068 9.145 0.354 -0.4218 0.8672 -0.1659 20038TIP3 OH216687 8.384 0.372 11.047 -0.0024 -0.8966 -0.0885 20038TIP3 H116688 8.448 0.318 11.094 1.1691 -1.3788 -2.1114 20038TIP3 H216689 8.429 0.398 10.967 -1.6496 0.5188 -0.6254 20039TIP3 OH216690 1.251 6.397 9.122 0.2269 0.5271 -0.1853 20039TIP3 H116691 1.174 6.347 9.095 0.9653 -1.5265 1.2960 20039TIP3 H216692 1.310 6.393 9.046 0.5468 -1.4705 0.1365 20040TIP3 OH216693 3.752 4.790 10.260 -0.3674 0.2143 -0.6739 20040TIP3 H116694 3.758 4.761 10.351 -2.7584 2.1861 0.1998 20040TIP3 H216695 3.664 4.765 10.233 0.8175 -1.7998 -3.0953 20041TIP3 OH216696 1.784 8.949 11.662 0.0147 0.1392 0.7538 20041TIP3 H116697 1.796 9.044 11.662 0.4164 0.0960 0.1769 20041TIP3 H216698 1.797 8.922 11.752 -0.9427 0.7325 1.0864 20042TIP3 OH216699 8.697 6.186 9.018 -0.1701 0.0836 0.2784 20042TIP3 H116700 8.712 6.235 8.937 2.0308 -0.8512 0.0565 20042TIP3 H216701 8.691 6.253 9.086 4.0401 0.7843 0.1835 20043TIP3 OH216702 10.599 7.290 10.010 -0.4387 -0.3384 -0.2847 20043TIP3 H116703 10.660 7.216 10.005 -1.9316 -1.7720 1.3555 20043TIP3 H216704 10.518 7.257 9.970 -0.8885 0.7075 -0.2772 20044TIP3 OH216705 5.055 4.535 3.393 -0.7301 0.6084 0.0922 20044TIP3 H116706 4.970 4.560 3.431 -0.3600 1.1577 0.5667 20044TIP3 H216707 5.085 4.615 3.349 1.2963 1.6609 3.0968 20045TIP3 OH216708 1.359 1.579 0.984 -0.7654 0.1005 -0.7081 20045TIP3 H116709 1.328 1.524 1.056 0.7531 -0.1082 -0.1865 20045TIP3 H216710 1.279 1.609 0.941 -1.6853 -0.4139 0.5792 20046TIP3 OH216711 7.424 1.133 9.724 -0.2355 -0.7039 -0.3657 20046TIP3 H116712 7.377 1.154 9.804 2.1223 -1.6781 1.3889 20046TIP3 H216713 7.395 1.045 9.702 -1.6339 -0.0628 -1.2173 20047TIP3 OH216714 6.482 9.566 2.233 -0.4795 -0.2924 0.2104 20047TIP3 H116715 6.484 9.471 2.240 0.3329 -0.2201 1.1918 20047TIP3 H216716 6.424 9.583 2.159 2.1767 -1.6581 -2.4041 20048TIP3 OH216717 2.664 5.602 4.705 0.6232 0.3778 -0.0330 20048TIP3 H116718 2.614 5.664 4.759 0.4697 1.0729 -0.9365 20048TIP3 H216719 2.742 5.651 4.678 0.6132 0.1138 -0.5654 20049TIP3 OH216720 0.652 9.449 12.283 -0.0427 -0.2321 -0.1607 20049TIP3 H116721 0.746 9.445 12.298 0.1939 0.7248 -1.2151 20049TIP3 H216722 0.615 9.380 12.338 1.4848 -2.2978 -1.5645 20050TIP3 OH216723 4.560 11.155 11.969 -0.0153 0.6074 0.7230 20050TIP3 H116724 4.474 11.186 11.997 0.1156 1.6487 0.0474 20050TIP3 H216725 4.620 11.184 12.038 -0.2405 -0.4551 1.3857 20051TIP3 OH216726 1.176 3.883 3.296 0.3283 0.0361 -0.4781 20051TIP3 H116727 1.186 3.817 3.364 -0.1567 -0.4580 -0.8727 20051TIP3 H216728 1.240 3.951 3.318 0.0535 -0.0263 0.5618 20052TIP3 OH216729 8.799 5.808 0.271 -1.1321 0.5377 -0.5188 20052TIP3 H116730 8.863 5.823 0.202 -2.1969 -1.5989 -2.1203 20052TIP3 H216731 8.848 5.816 0.352 0.3899 2.1600 -1.5346 20053TIP3 OH216732 4.511 2.739 0.445 -0.3073 0.3888 0.0719 20053TIP3 H116733 4.470 2.803 0.503 -1.0670 0.4744 -0.5567 20053TIP3 H216734 4.503 2.656 0.492 2.2630 0.9522 1.7277 20054TIP3 OH216735 1.743 8.790 0.218 0.1649 0.0589 0.1543 20054TIP3 H116736 1.724 8.751 0.133 2.7688 -0.0838 -0.4447 20054TIP3 H216737 1.725 8.883 0.206 -0.1260 -0.0554 -0.3349 20055TIP3 OH216738 7.605 2.013 11.269 -0.1454 -0.1417 -0.5521 20055TIP3 H116739 7.596 2.107 11.252 0.1706 -0.0281 -0.0937 20055TIP3 H216740 7.558 1.998 11.351 -1.9718 -0.7571 -1.6435 20056TIP3 OH216741 3.978 0.974 0.358 0.1625 -0.2621 0.0124 20056TIP3 H116742 4.053 0.931 0.316 1.1224 0.9876 0.3833 20056TIP3 H216743 3.908 0.909 0.354 0.6333 -0.7205 -2.2202 20057TIP3 OH216744 4.642 9.615 4.643 0.0901 -0.2086 -0.1567 20057TIP3 H116745 4.678 9.611 4.732 2.8803 1.8707 -1.0273 20057TIP3 H216746 4.626 9.709 4.628 0.2765 -0.4304 -2.0257 20058TIP3 OH216747 1.490 2.876 3.360 -0.3880 -0.3402 0.2342 20058TIP3 H116748 1.522 2.891 3.449 0.7025 -1.9971 0.1444 20058TIP3 H216749 1.402 2.914 3.360 -0.2986 -0.0681 1.9237 20059TIP3 OH216750 4.326 9.403 3.556 0.2667 -0.3005 0.2677 20059TIP3 H116751 4.390 9.474 3.554 -0.6833 0.5628 -0.4671 20059TIP3 H216752 4.340 9.356 3.474 -0.4099 0.2474 -0.1742 20060TIP3 OH216753 2.083 2.175 10.517 -0.0303 0.0918 -0.3528 20060TIP3 H116754 2.082 2.186 10.612 3.9049 -2.3377 0.1787 20060TIP3 H216755 2.121 2.257 10.485 -0.7642 0.6685 0.2086 20061TIP3 OH216756 5.150 8.781 4.274 -0.2874 -0.0665 0.1345 20061TIP3 H116757 5.126 8.873 4.263 -0.4417 -0.0456 0.6213 20061TIP3 H216758 5.121 8.759 4.362 -0.4365 -0.6405 -0.0539 20062TIP3 OH216759 3.804 5.558 13.183 -0.2353 -0.1736 0.0257 20062TIP3 H116760 3.873 5.579 13.247 -0.0509 -0.3892 -0.1014 20062TIP3 H216761 3.842 5.583 13.099 -0.2151 -0.5368 -0.0702 20063TIP3 OH216762 2.562 0.274 11.099 -0.1347 -0.2471 0.4009 20063TIP3 H116763 2.585 0.281 11.192 1.5742 -0.5152 0.0371 20063TIP3 H216764 2.607 0.194 11.070 -0.3732 0.0166 -0.7275 20064TIP3 OH216765 8.450 8.033 0.285 -0.1568 -0.0917 0.4548 20064TIP3 H116766 8.424 8.019 0.376 -1.1759 -1.0881 0.0357 20064TIP3 H216767 8.368 8.038 0.237 0.3604 0.8650 -0.3722 20065TIP3 OH216768 3.999 10.995 1.844 0.1831 -0.8435 -0.1502 20065TIP3 H116769 3.946 11.066 1.807 -0.8598 -1.5136 -0.0094 20065TIP3 H216770 3.964 10.916 1.803 -0.1536 -1.4755 1.2851 20066TIP3 OH216771 10.957 4.121 1.178 0.4562 -0.4249 -0.6886 20066TIP3 H116772 10.889 4.059 1.153 1.8620 -1.5245 -2.0340 20066TIP3 H216773 11.034 4.092 1.129 1.9861 0.5576 1.0062 20067TIP3 OH216774 4.587 1.993 4.000 -0.3597 0.0683 -0.2734 20067TIP3 H116775 4.495 1.989 4.025 -0.5875 0.6814 -0.9713 20067TIP3 H216776 4.602 2.086 3.979 0.6502 0.1423 0.6963 20068TIP3 OH216777 9.306 1.085 0.459 -0.1946 -0.1517 0.1130 20068TIP3 H116778 9.212 1.101 0.452 -0.4054 -0.4696 1.8205 20068TIP3 H216779 9.343 1.172 0.473 -0.3612 -0.1463 0.5328 20069TIP3 OH216780 0.944 6.375 12.695 0.1052 -0.2255 0.3050 20069TIP3 H116781 0.957 6.359 12.601 -3.9273 0.9843 -0.6808 20069TIP3 H216782 0.883 6.307 12.722 -1.7501 1.5965 0.9920 20070TIP3 OH216783 6.553 7.154 10.027 0.2763 0.4928 -0.2243 20070TIP3 H116784 6.553 7.097 10.104 -0.4161 -0.4327 -0.8760 20070TIP3 H216785 6.552 7.094 9.953 -1.2885 1.3360 -0.9395 20071TIP3 OH216786 7.572 10.707 4.387 -0.3296 -0.1022 -0.2072 20071TIP3 H116787 7.598 10.797 4.370 0.2675 -0.2856 -0.2788 20071TIP3 H216788 7.544 10.707 4.478 1.9165 -0.3375 0.5291 20072TIP3 OH216789 11.360 4.775 0.642 -0.4804 0.2665 0.1639 20072TIP3 H116790 11.438 4.825 0.661 -0.1831 -0.0642 -0.1733 20072TIP3 H216791 11.293 4.840 0.622 0.2672 0.5225 -1.7458 20073TIP3 OH216792 11.471 7.000 0.098 0.0631 0.1436 0.3207 20073TIP3 H116793 11.428 6.920 0.067 -0.2266 0.6748 -0.6804 20073TIP3 H216794 11.565 6.983 0.085 -0.0243 0.1448 -0.3563 20074TIP3 OH216795 5.742 8.400 5.117 -0.7449 0.1721 -0.3705 20074TIP3 H116796 5.722 8.473 5.060 -0.4525 0.9433 0.4886 20074TIP3 H216797 5.657 8.377 5.157 -0.9911 -0.5097 -1.2461 20075TIP3 OH216798 5.834 7.798 2.749 -0.3111 0.0088 0.0363 20075TIP3 H116799 5.740 7.814 2.749 -0.2882 0.1478 -0.4030 20075TIP3 H216800 5.872 7.877 2.711 -0.1153 -0.6245 -1.1221 20076TIP3 OH216801 5.852 1.703 4.719 -0.0286 0.1902 -0.2569 20076TIP3 H116802 5.915 1.656 4.665 -0.6819 -1.0419 0.0327 20076TIP3 H216803 5.899 1.783 4.745 1.4000 -0.6711 -0.0690 20077TIP3 OH216804 1.969 8.937 2.994 -0.0790 0.2086 0.3646 20077TIP3 H116805 1.891 8.966 3.043 0.3466 -0.3279 1.3827 20077TIP3 H216806 1.933 8.886 2.921 -0.6940 0.3164 0.5820 20078TIP3 OH216807 2.774 5.616 12.716 0.9284 -0.5203 -0.3603 20078TIP3 H116808 2.773 5.595 12.623 -0.2201 -0.3794 -0.3877 20078TIP3 H216809 2.851 5.570 12.750 1.8456 0.0815 -1.5165 20079TIP3 OH216810 0.428 1.682 2.711 -0.5902 -0.6105 -0.2753 20079TIP3 H116811 0.368 1.639 2.650 -0.9379 2.0009 -1.9358 20079TIP3 H216812 0.374 1.744 2.759 0.2084 -0.6391 0.6871 20080TIP3 OH216813 2.230 6.085 9.687 -0.2428 -0.1059 -0.0677 20080TIP3 H116814 2.235 5.995 9.720 0.8489 0.0768 0.3053 20080TIP3 H216815 2.143 6.115 9.714 -1.7659 -1.9034 -2.5289 20081TIP3 OH216816 6.233 10.633 1.823 -0.2603 -0.5327 -0.2148 20081TIP3 H116817 6.170 10.700 1.850 0.1032 -0.5170 0.6387 20081TIP3 H216818 6.259 10.591 1.905 1.1469 -0.2508 -0.4923 20082TIP3 OH216819 7.987 5.919 4.259 0.1270 0.5980 0.1557 20082TIP3 H116820 7.992 5.880 4.346 0.9722 1.1004 0.3434 20082TIP3 H216821 8.077 5.922 4.228 -0.1388 0.6241 -0.6557 20083TIP3 OH216822 4.251 3.496 12.616 -0.4636 0.1843 0.1551 20083TIP3 H116823 4.293 3.483 12.700 -2.1701 -0.1994 0.9981 20083TIP3 H216824 4.173 3.549 12.636 -0.7234 0.3715 -1.2267 20084TIP3 OH216825 2.674 10.590 10.274 -0.1585 0.3288 0.2959 20084TIP3 H116826 2.637 10.626 10.194 1.0977 0.5077 -0.2285 20084TIP3 H216827 2.654 10.497 10.270 0.0556 0.3060 -0.3205 20085TIP3 OH216828 3.125 9.348 2.422 -0.1171 0.1321 0.1655 20085TIP3 H116829 3.044 9.399 2.432 -0.3036 -0.3566 1.3853 20085TIP3 H216830 3.187 9.390 2.480 0.4840 0.4210 -0.6704 20086TIP3 OH216831 3.294 7.134 8.769 -0.1192 0.0613 -0.3173 20086TIP3 H116832 3.294 7.058 8.827 0.9387 1.7641 2.0877 20086TIP3 H216833 3.212 7.180 8.789 -0.7281 -0.3564 -1.7102 20087TIP3 OH216834 1.263 3.041 3.115 0.3300 -0.2670 -0.3555 20087TIP3 H116835 1.336 3.089 3.076 0.6054 -0.2301 0.1843 20087TIP3 H216836 1.255 2.962 3.061 -0.4467 0.5972 -1.5434 20088TIP3 OH216837 9.831 6.327 2.011 0.2367 0.0305 -0.1907 20088TIP3 H116838 9.832 6.236 2.038 -0.8827 -0.1788 -0.7706 20088TIP3 H216839 9.922 6.348 1.992 0.6411 -0.6562 0.9242 20089TIP3 OH216840 2.562 10.641 1.979 -0.2994 -0.5483 -0.0912 20089TIP3 H116841 2.510 10.561 1.976 -0.4155 -0.4717 -0.1342 20089TIP3 H216842 2.646 10.614 2.016 -0.3581 -0.6785 -0.0534 20090TIP3 OH216843 1.705 6.403 9.572 -0.0640 0.8209 0.3471 20090TIP3 H116844 1.782 6.398 9.628 0.1862 -0.1243 -0.0585 20090TIP3 H216845 1.675 6.312 9.563 -1.8713 1.2719 1.3627 20091TIP3 OH216846 3.423 7.394 12.628 -0.3237 -0.2801 0.5688 20091TIP3 H116847 3.336 7.359 12.606 -0.1205 -0.4015 -0.0648 20091TIP3 H216848 3.407 7.486 12.649 -0.3936 0.1354 -1.1627 20092TIP3 OH216849 2.201 0.118 3.595 -0.2816 -0.4004 0.5831 20092TIP3 H116850 2.206 0.051 3.664 0.2865 -0.5669 0.3860 20092TIP3 H216851 2.262 0.186 3.623 2.4944 -1.9161 -1.2812 20093TIP3 OH216852 6.149 4.693 2.816 -0.1930 0.1985 -0.4435 20093TIP3 H116853 6.094 4.727 2.886 -1.0749 -1.0103 -0.5364 20093TIP3 H216854 6.200 4.770 2.787 0.8889 0.5452 2.1085 20094TIP3 OH216855 8.177 10.635 13.056 0.3690 0.0566 0.0731 20094TIP3 H116856 8.185 10.547 13.019 0.4937 0.1396 -0.0951 20094TIP3 H216857 8.239 10.688 13.006 1.5023 -0.1096 1.2271 20095TIP3 OH216858 2.389 8.454 13.398 0.3956 0.1630 0.0800 20095TIP3 H116859 2.377 8.499 13.482 0.7686 1.1348 -0.3742 20095TIP3 H216860 2.373 8.362 13.418 -0.2890 0.4789 1.0536 20096TIP3 OH216861 3.505 5.490 1.017 -0.3691 0.1582 -0.2647 20096TIP3 H116862 3.459 5.466 1.097 1.4536 4.1617 2.3621 20096TIP3 H216863 3.511 5.586 1.021 4.7863 0.2381 -2.1987 20097TIP3 OH216864 6.953 2.358 0.120 -0.2680 0.0555 -0.6387 20097TIP3 H116865 7.033 2.342 0.070 0.2230 0.4661 -0.0003 20097TIP3 H216866 6.975 2.331 0.209 -1.3109 -1.2258 -0.7354 20098TIP3 OH216867 8.952 8.152 3.075 0.3891 0.3239 0.0521 20098TIP3 H116868 8.925 8.218 3.138 -1.3994 1.0890 -1.4416 20098TIP3 H216869 8.965 8.073 3.128 0.2216 1.2466 1.5358 20099TIP3 OH216870 9.211 6.813 4.210 -0.3432 0.1056 -0.1950 20099TIP3 H116871 9.180 6.730 4.175 -0.1106 0.3343 -0.9764 20099TIP3 H216872 9.256 6.855 4.136 0.2337 0.5763 0.4070 20100TIP3 OH216873 3.250 8.563 1.032 0.1911 -0.0466 0.3236 20100TIP3 H116874 3.181 8.629 1.018 0.2542 0.0445 0.4367 20100TIP3 H216875 3.218 8.485 0.988 -0.6282 -0.4284 1.5465 20101TIP3 OH216876 3.623 8.212 9.290 0.0655 -0.1517 0.2387 20101TIP3 H116877 3.590 8.248 9.372 -2.1158 -0.6457 -0.3597 20101TIP3 H216878 3.653 8.288 9.240 -2.6151 0.7147 -0.2064 20102TIP3 OH216879 0.317 10.247 9.596 0.1805 0.1961 0.1216 20102TIP3 H116880 0.374 10.316 9.561 2.7401 -0.7535 2.0278 20102TIP3 H216881 0.269 10.290 9.667 0.8596 0.3417 0.5080 20103TIP3 OH216882 4.441 2.053 11.915 0.0814 0.8442 -0.1619 20103TIP3 H116883 4.405 2.034 11.829 -0.3060 0.3907 0.0985 20103TIP3 H216884 4.525 2.096 11.897 -0.2379 1.2139 -0.7617 20104TIP3 OH216885 8.018 0.724 0.113 -0.2824 -0.4997 0.7999 20104TIP3 H116886 7.938 0.721 0.061 1.0136 -1.6049 -1.2697 20104TIP3 H216887 8.021 0.813 0.148 -0.3913 0.8897 -2.4513 20105TIP3 OH216888 7.515 3.025 2.262 0.7168 -0.5484 -0.0692 20105TIP3 H116889 7.542 3.117 2.266 -1.4649 0.2205 -1.4701 20105TIP3 H216890 7.481 3.006 2.350 1.0544 0.0004 0.1851 20106TIP3 OH216891 4.594 4.078 0.345 -0.5688 0.4034 -0.0705 20106TIP3 H116892 4.628 4.097 0.432 0.8071 0.0824 -0.5105 20106TIP3 H216893 4.673 4.063 0.292 -1.4177 -2.1639 -0.7357 20107TIP3 OH216894 4.133 5.052 0.065 -0.2367 0.1173 -0.3176 20107TIP3 H116895 4.089 5.136 0.077 -0.7294 -0.0740 -0.7573 20107TIP3 H216896 4.129 5.010 0.151 0.1063 0.5854 -0.0677 20108TIP3 OH216897 6.945 3.139 0.619 0.6734 0.2720 -0.3097 20108TIP3 H116898 7.039 3.138 0.599 0.3431 -0.6165 -2.0136 20108TIP3 H216899 6.912 3.057 0.582 -0.7644 0.5578 0.3061 20109TIP3 OH216900 0.631 4.618 5.106 -0.5015 0.3426 -0.2950 20109TIP3 H116901 0.722 4.646 5.110 -0.4276 0.0113 0.9674 20109TIP3 H216902 0.580 4.699 5.112 -0.3229 0.6540 -2.3589 20110TIP3 OH216903 8.773 1.801 9.075 0.3307 0.6657 -0.4589 20110TIP3 H116904 8.848 1.839 9.122 1.5304 -0.6814 -1.2025 20110TIP3 H216905 8.729 1.747 9.141 0.5608 0.7226 -0.2560 20111TIP3 OH216906 8.085 7.551 3.567 -0.0306 0.6109 -0.7633 20111TIP3 H116907 7.993 7.578 3.565 -0.2310 -0.0471 -2.8388 20111TIP3 H216908 8.133 7.624 3.528 0.3108 0.8232 0.0325 20112TIP3 OH216909 4.629 5.615 2.811 -0.0222 -0.1503 0.5049 20112TIP3 H116910 4.710 5.585 2.853 -0.8047 -2.8386 0.2722 20112TIP3 H216911 4.559 5.574 2.861 -1.2559 1.5714 0.2793 20113TIP3 OH216912 5.075 5.229 12.894 -0.0424 -0.0240 -0.4093 20113TIP3 H116913 5.121 5.280 12.960 1.4984 -0.7360 -0.9009 20113TIP3 H216914 5.107 5.262 12.810 0.6997 -1.4939 -0.7448 20114TIP3 OH216915 0.300 8.029 2.777 -0.6800 -0.0262 0.1050 20114TIP3 H116916 0.367 7.962 2.794 0.5575 1.2694 0.4680 20114TIP3 H216917 0.295 8.035 2.682 0.3898 0.5160 0.0776 20115TIP3 OH216918 7.779 4.032 0.131 -0.8979 -0.7250 0.1954 20115TIP3 H116919 7.741 3.970 0.068 -2.4462 2.6019 -2.4570 20115TIP3 H216920 7.873 4.016 0.127 -1.0505 -1.3647 -2.2473 20116TIP3 OH216921 4.222 8.062 0.735 0.1227 -0.0480 -0.1642 20116TIP3 H116922 4.273 8.143 0.729 1.1159 -0.7812 -2.7990 20116TIP3 H216923 4.196 8.058 0.827 -0.3350 3.4523 -0.0018 20117TIP3 OH216924 6.868 1.047 12.371 0.3901 -0.4690 0.1966 20117TIP3 H116925 6.906 1.085 12.450 0.3614 -0.5448 0.2470 20117TIP3 H216926 6.918 0.967 12.357 1.2820 0.2126 -0.6155 20118TIP3 OH216927 4.872 11.110 1.888 -0.2105 -0.1762 -0.2534 20118TIP3 H116928 4.886 11.027 1.843 -0.3315 -0.5623 0.4001 20118TIP3 H216929 4.862 11.086 1.980 -0.8732 0.4983 -0.1342 20119TIP3 OH216930 2.595 5.074 4.302 0.2268 0.2404 0.3840 20119TIP3 H116931 2.589 5.114 4.215 -1.2285 1.6540 1.0904 20119TIP3 H216932 2.541 4.995 4.295 -1.3041 1.2326 0.4229 20120TIP3 OH216933 2.942 10.298 2.403 -0.8366 0.4724 0.3699 20120TIP3 H116934 2.887 10.259 2.335 -0.6029 0.0968 0.3961 20120TIP3 H216935 3.030 10.296 2.365 -0.6754 0.0847 0.7621 20121TIP3 OH216936 0.250 6.101 12.591 0.0371 0.1588 -0.1514 20121TIP3 H116937 0.226 6.109 12.499 -1.1524 -0.3358 0.1084 20121TIP3 H216938 0.232 6.187 12.629 -3.2359 -0.6788 0.4488 20122TIP3 OH216939 8.545 11.504 10.224 -0.1055 -0.2488 0.0735 20122TIP3 H116940 8.479 11.441 10.196 -0.8571 0.7202 -0.3989 20122TIP3 H216941 8.601 11.456 10.284 -0.7254 -1.3288 -0.1968 20123TIP3 OH216942 6.034 7.222 0.443 0.0007 -0.1933 -0.0552 20123TIP3 H116943 5.965 7.288 0.454 -0.3646 -0.6891 0.6478 20123TIP3 H216944 6.109 7.259 0.490 -0.5918 -0.8454 1.4580 20124TIP3 OH216945 5.182 1.218 4.470 0.5947 -0.1641 -0.5086 20124TIP3 H116946 5.130 1.198 4.547 2.1114 -4.4432 -0.3100 20124TIP3 H216947 5.118 1.221 4.398 -0.5811 1.6909 0.5524 20125TIP3 OH216948 11.050 6.812 12.949 -0.0649 -0.2207 0.1559 20125TIP3 H116949 11.132 6.858 12.935 -1.4625 2.1050 -0.9971 20125TIP3 H216950 11.056 6.735 12.891 1.0926 0.1520 -0.2531 20126TIP3 OH216951 1.225 8.450 12.111 -0.1197 0.0421 -0.2510 20126TIP3 H116952 1.300 8.390 12.108 0.0788 0.1916 0.9634 20126TIP3 H216953 1.204 8.467 12.020 0.7687 -0.7034 -0.6141 20127TIP3 OH216954 7.426 4.844 10.416 0.4305 0.3324 -0.2796 20127TIP3 H116955 7.476 4.793 10.352 0.4522 0.5162 -0.4116 20127TIP3 H216956 7.445 4.803 10.500 1.6023 0.9972 -0.1970 20128TIP3 OH216957 3.394 7.781 12.222 -0.1778 -0.2964 0.2723 20128TIP3 H116958 3.343 7.713 12.267 -1.0403 -1.1660 -1.8734 20128TIP3 H216959 3.369 7.772 12.130 0.3057 2.4278 -0.2025 20129TIP3 OH216960 4.745 8.008 2.876 0.5380 0.5386 0.3221 20129TIP3 H116961 4.728 7.978 2.787 1.4221 -1.6717 0.8316 20129TIP3 H216962 4.812 8.075 2.866 1.8899 -0.8740 -0.6073 20130TIP3 OH216963 10.780 8.748 13.145 0.3371 -0.3541 -0.5587 20130TIP3 H116964 10.859 8.778 13.101 0.3108 0.5537 -0.0004 20130TIP3 H216965 10.726 8.827 13.154 -0.1941 -0.7694 -0.0249 20131TIP3 OH216966 1.747 6.556 12.212 -0.1731 -0.2649 0.2914 20131TIP3 H116967 1.753 6.552 12.308 2.4433 -0.7092 0.1996 20131TIP3 H216968 1.744 6.465 12.184 0.1782 -0.1713 -0.0606 20132TIP3 OH216969 0.546 7.443 4.630 0.1425 0.3590 0.1015 20132TIP3 H116970 0.556 7.348 4.616 -1.0890 0.2189 0.0105 20132TIP3 H216971 0.542 7.452 4.725 1.5442 0.4841 0.1620 20133TIP3 OH216972 9.835 9.052 10.980 0.1584 -0.4393 -0.2781 20133TIP3 H116973 9.851 8.982 10.916 0.2206 -1.8287 1.1830 20133TIP3 H216974 9.746 9.035 11.011 0.3816 -0.2012 0.4991 20134TIP3 OH216975 8.340 6.385 9.568 -0.0306 0.0748 -0.1261 20134TIP3 H116976 8.300 6.444 9.632 0.2363 1.7258 -1.4029 20134TIP3 H216977 8.335 6.298 9.608 1.0526 1.1552 2.5698 20135TIP3 OH216978 10.602 0.758 1.456 -0.0248 -0.1210 -0.7485 20135TIP3 H116979 10.599 0.799 1.542 -1.5935 -1.6431 -0.0162 20135TIP3 H216980 10.510 0.746 1.432 0.3797 -1.1906 -1.8790 20136TIP3 OH216981 3.258 5.426 3.577 -0.0550 -0.3114 0.3479 20136TIP3 H116982 3.289 5.344 3.538 0.4438 -0.4325 0.9764 20136TIP3 H216983 3.329 5.488 3.560 0.8462 -0.7400 2.3180 20137TIP3 OH216984 7.731 6.401 0.868 0.1131 0.1862 -0.6362 20137TIP3 H116985 7.673 6.347 0.816 -0.1121 1.1237 -1.3918 20137TIP3 H216986 7.684 6.417 0.949 0.7009 -1.7528 0.1329 20138TIP3 OH216987 11.103 10.477 0.719 0.0531 0.6607 -0.0905 20138TIP3 H116988 11.072 10.431 0.797 -0.7746 -1.0885 -1.3727 20138TIP3 H216989 11.159 10.546 0.752 0.5632 -0.6801 2.0123 20139TIP3 OH216990 4.045 11.500 11.135 0.3645 0.1309 -0.3188 20139TIP3 H116991 4.057 11.444 11.058 -0.0957 0.7156 -0.8252 20139TIP3 H216992 4.088 11.583 11.111 -2.0335 1.2544 -1.0271 20140TIP3 OH216993 10.758 4.986 4.380 -0.6017 0.0552 -0.0673 20140TIP3 H116994 10.784 5.051 4.315 -1.7117 1.6054 0.9685 20140TIP3 H216995 10.671 4.957 4.352 -0.8974 0.4079 0.4589 20141TIP3 OH216996 4.878 4.433 9.483 0.4650 0.1730 -0.2591 20141TIP3 H116997 4.957 4.466 9.439 0.0074 1.8443 0.1186 20141TIP3 H216998 4.825 4.398 9.412 1.7652 -1.5415 -0.4605 20142TIP3 OH216999 5.256 0.265 10.484 0.0089 -0.3584 0.0428 20142TIP3 H117000 5.206 0.186 10.466 -1.0949 0.3330 -0.0199 20142TIP3 H217001 5.250 0.316 10.404 1.2989 -0.5016 -0.1601 20143TIP3 OH217002 10.632 1.907 12.638 -0.0451 0.0269 -0.1517 20143TIP3 H117003 10.713 1.957 12.636 0.1983 -0.2419 1.4773 20143TIP3 H217004 10.582 1.938 12.562 0.3510 2.2688 0.4331 20144TIP3 OH217005 3.595 3.637 12.071 0.2751 0.4268 -0.5207 20144TIP3 H117006 3.579 3.550 12.106 0.9022 0.1534 -0.8963 20144TIP3 H217007 3.508 3.675 12.059 0.0178 0.6489 1.5834 20145TIP3 OH217008 0.805 3.599 13.559 -0.6977 -0.2616 0.3354 20145TIP3 H117009 0.762 3.669 13.608 0.0922 0.9970 -0.7217 20145TIP3 H217010 0.785 3.617 13.467 -0.7148 -1.5939 0.0534 20146TIP3 OH217011 4.918 8.507 12.239 0.5126 -0.1901 -0.0057 20146TIP3 H117012 5.003 8.549 12.251 -0.9636 2.4666 2.2307 20146TIP3 H217013 4.868 8.569 12.187 -1.3927 0.4619 2.4417 20147TIP3 OH217014 4.585 2.686 9.643 -0.1457 -0.0438 -0.0385 20147TIP3 H117015 4.560 2.629 9.571 1.6675 -0.5001 -0.3673 20147TIP3 H217016 4.507 2.692 9.698 -0.8795 -1.4701 -0.8850 20148TIP3 OH217017 1.982 4.784 2.458 -0.5579 0.2144 0.0207 20148TIP3 H117018 2.053 4.760 2.399 1.0894 0.1222 1.9327 20148TIP3 H217019 1.945 4.701 2.487 0.6412 0.1029 1.3715 20149TIP3 OH217020 11.268 9.724 11.728 -0.0241 -0.7957 0.1821 20149TIP3 H117021 11.264 9.700 11.820 0.6971 -2.6159 -0.2146 20149TIP3 H217022 11.190 9.684 11.689 0.8463 -2.0334 -0.3737 20150TIP3 OH217023 4.097 5.016 10.599 0.2619 0.4288 0.3817 20150TIP3 H117024 4.072 5.100 10.562 2.5573 1.6069 1.3309 20150TIP3 H217025 4.122 5.035 10.689 5.1600 -0.2286 -0.5121 20151TIP3 OH217026 3.258 10.501 0.282 0.7555 -0.2616 0.1549 20151TIP3 H117027 3.234 10.418 0.323 -2.5450 0.4400 -0.0521 20151TIP3 H217028 3.252 10.484 0.188 -0.1966 0.2339 0.1151 20152TIP3 OH217029 7.253 1.987 8.844 -0.2684 0.1303 0.1858 20152TIP3 H117030 7.306 2.022 8.772 1.2304 1.7519 1.9735 20152TIP3 H217031 7.260 1.892 8.834 2.5389 0.2691 -0.0219 20153TIP3 OH217032 2.781 4.017 3.343 -0.0828 0.0243 -0.0654 20153TIP3 H117033 2.771 3.990 3.434 -1.7062 -0.5281 -0.3800 20153TIP3 H217034 2.874 4.003 3.324 -0.0730 -1.5080 0.9759 20154TIP3 OH217035 1.961 9.612 2.300 0.1832 -0.2796 0.4390 20154TIP3 H117036 2.033 9.657 2.256 -1.0128 1.9892 0.6439 20154TIP3 H217037 1.883 9.662 2.275 -1.4922 -3.0905 -0.3991 20155TIP3 OH217038 -0.002 3.825 1.855 0.0218 0.0643 -0.0051 20155TIP3 H117039 0.016 3.740 1.894 -1.4473 0.0674 0.7578 20155TIP3 H217040 0.071 3.881 1.884 -0.5675 -0.1590 2.0542 20156TIP3 OH217041 10.623 10.034 8.346 -0.2737 -0.4723 -0.1796 20156TIP3 H117042 10.533 10.037 8.377 0.1505 0.7593 1.1022 20156TIP3 H217043 10.650 9.943 8.359 -0.5960 -0.3366 1.8159 20157TIP3 OH217044 1.270 0.966 0.728 -0.4011 0.6092 -0.4164 20157TIP3 H117045 1.303 1.006 0.808 0.8734 1.6967 -1.4478 20157TIP3 H217046 1.174 0.969 0.737 -0.2857 1.4848 0.6788 20158TIP3 OH217047 3.782 4.458 3.610 -0.1803 1.2174 -0.1043 20158TIP3 H117048 3.719 4.450 3.681 1.3803 1.1019 1.3168 20158TIP3 H217049 3.859 4.499 3.649 0.6801 1.3074 -1.7629 20159TIP3 OH217050 5.149 3.953 12.262 0.1262 0.6913 -0.5525 20159TIP3 H117051 5.102 4.036 12.256 -1.5169 0.0581 1.9846 20159TIP3 H217052 5.182 3.951 12.352 1.1333 -0.9066 -0.9159 20160TIP3 OH217053 2.474 0.605 9.440 0.2945 -0.4085 -0.5774 20160TIP3 H117054 2.454 0.556 9.360 -1.9167 -0.6078 0.0375 20160TIP3 H217055 2.409 0.675 9.443 2.4147 1.7046 -0.6104 20161TIP3 OH217056 10.676 0.364 9.937 -0.1044 -0.6985 -0.3920 20161TIP3 H117057 10.722 0.289 9.976 0.1847 -1.0271 -1.3525 20161TIP3 H217058 10.736 0.437 9.948 -0.5562 -0.4871 0.9271 20162TIP3 OH217059 0.717 6.501 3.236 0.1073 0.4907 -0.1672 20162TIP3 H117060 0.642 6.513 3.178 -0.1498 -0.1486 0.0267 20162TIP3 H217061 0.698 6.420 3.284 0.8415 0.4124 0.0038 20163TIP3 OH217062 1.234 9.935 3.749 -0.5466 0.2352 -0.0403 20163TIP3 H117063 1.226 9.904 3.659 -1.5277 0.6363 -0.1069 20163TIP3 H217064 1.326 9.921 3.771 -0.7614 -1.9770 -0.3107 20164TIP3 OH217065 8.935 4.039 0.982 0.1658 0.1902 -0.3761 20164TIP3 H117066 8.872 4.099 0.942 -0.4903 -0.3111 -0.1326 20164TIP3 H217067 8.909 3.952 0.950 1.5614 0.1055 -1.3089 20165TIP3 OH217068 2.760 8.048 4.068 0.0738 -0.4301 0.3026 20165TIP3 H117069 2.688 7.994 4.034 -1.5214 2.6347 -1.6832 20165TIP3 H217070 2.827 8.043 4.000 0.1619 -0.3864 0.3874 20166TIP3 OH217071 9.944 8.388 3.092 -0.6276 -0.3256 -0.3116 20166TIP3 H117072 9.868 8.365 3.038 -0.4884 -0.0940 -0.6073 20166TIP3 H217073 9.973 8.472 3.058 1.0173 -1.3446 -1.5717 20167TIP3 OH217074 7.376 4.762 9.031 0.3395 0.1217 -0.1597 20167TIP3 H117075 7.342 4.789 8.945 -0.9081 -0.1138 0.2400 20167TIP3 H217076 7.299 4.729 9.078 1.1838 -0.7288 0.6780 20168TIP3 OH217077 0.535 0.188 2.548 0.0786 -0.3872 0.1425 20168TIP3 H117078 0.619 0.143 2.559 0.2594 -0.2375 -0.5529 20168TIP3 H217079 0.552 0.253 2.480 -0.3332 0.3397 0.7221 20169TIP3 OH217080 2.727 2.424 13.188 0.0746 -0.1188 0.0184 20169TIP3 H117081 2.727 2.329 13.174 0.3969 -0.2561 0.8804 20169TIP3 H217082 2.765 2.435 13.275 1.9615 0.9181 -0.8848 20170TIP3 OH217083 4.352 8.701 13.193 -0.1951 0.1435 -0.2004 20170TIP3 H117084 4.395 8.784 13.212 0.7048 -0.3649 0.0147 20170TIP3 H217085 4.397 8.668 13.115 0.1204 -0.6199 0.3032 20171TIP3 OH217086 5.275 1.472 1.097 -0.4412 0.0408 -0.5270 20171TIP3 H117087 5.292 1.378 1.088 -1.3449 0.0378 -2.7364 20171TIP3 H217088 5.185 1.476 1.130 -0.6281 0.1224 -1.0393 20172TIP3 OH217089 8.701 5.050 3.958 -0.6436 -0.2775 0.4015 20172TIP3 H117090 8.709 5.143 3.935 -0.6130 -0.3644 0.0516 20172TIP3 H217091 8.671 5.050 4.049 3.5481 0.1081 2.0173 20173TIP3 OH217092 1.955 9.704 1.594 0.1139 0.0831 0.2377 20173TIP3 H117093 1.924 9.748 1.673 -1.0668 -0.7910 0.2945 20173TIP3 H217094 1.882 9.648 1.568 1.7448 -2.3463 0.5475 20174TIP3 OH217095 3.986 10.067 1.423 -0.4682 0.3487 -0.1530 20174TIP3 H117096 4.076 10.100 1.431 -0.4425 1.2644 -3.0669 20174TIP3 H217097 3.932 10.146 1.423 -1.0809 -0.0661 -0.4625 20175TIP3 OH217098 2.619 1.637 11.391 -0.3751 -0.1918 0.0055 20175TIP3 H117099 2.572 1.718 11.369 0.7423 0.2307 -0.9182 20175TIP3 H217100 2.581 1.572 11.332 1.2936 0.5236 -1.9712 20176TIP3 OH217101 0.424 1.853 11.448 0.0190 0.9558 -0.2163 20176TIP3 H117102 0.502 1.847 11.503 0.3950 0.4971 -0.7883 20176TIP3 H217103 0.389 1.940 11.466 0.4261 1.0115 0.3529 20177TIP3 OH217104 3.135 2.741 2.298 -0.5528 0.1104 -0.1215 20177TIP3 H117105 3.150 2.673 2.232 -0.8046 1.2069 -1.3475 20177TIP3 H217106 3.120 2.821 2.247 -0.4010 1.0662 1.2790 20178TIP3 OH217107 6.750 0.069 12.921 0.0982 0.5367 0.2873 20178TIP3 H117108 6.818 0.127 12.886 0.4087 0.3180 0.5229 20178TIP3 H217109 6.679 0.074 12.857 0.9000 -0.3385 -0.7186 20179TIP3 OH217110 2.023 10.599 4.238 -0.2899 0.2959 -0.0265 20179TIP3 H117111 1.992 10.572 4.151 0.9801 -2.5286 0.2805 20179TIP3 H217112 2.007 10.693 4.241 -1.2136 0.3355 -2.9616 20180TIP3 OH217113 11.474 11.010 12.280 -0.5744 0.4537 -0.7089 20180TIP3 H117114 11.524 11.090 12.264 1.0281 -0.0894 1.1443 20180TIP3 H217115 11.530 10.940 12.244 1.3548 -0.4073 3.3456 20181TIP3 OH217116 5.056 3.538 9.969 -0.7386 0.0066 -0.4936 20181TIP3 H117117 5.040 3.455 10.013 0.0421 -1.0792 -2.1563 20181TIP3 H217118 4.983 3.594 9.996 -0.1652 -0.4536 2.3583 20182TIP3 OH217119 4.474 7.058 1.733 0.4152 -0.1093 0.1991 20182TIP3 H117120 4.491 7.101 1.649 1.8433 0.7702 0.8929 20182TIP3 H217121 4.490 6.965 1.716 0.9824 0.0975 -0.4331 20183TIP3 OH217122 9.500 5.150 3.937 -0.4488 -0.6379 -0.2848 20183TIP3 H117123 9.524 5.224 3.994 -0.3824 0.2165 -1.3768 20183TIP3 H217124 9.416 5.176 3.899 0.5029 -0.1726 -2.2031 20184TIP3 OH217125 6.209 2.045 2.481 0.1470 -0.4569 -0.2239 20184TIP3 H117126 6.301 2.019 2.479 0.3740 0.2975 -2.1647 20184TIP3 H217127 6.173 2.014 2.397 -0.9740 0.5457 -0.1524 20185TIP3 OH217128 2.541 9.774 12.433 0.0575 0.1177 -0.2235 20185TIP3 H117129 2.566 9.864 12.414 3.5046 -0.8112 -0.8910 20185TIP3 H217130 2.537 9.770 12.529 -0.4590 1.0153 -0.1956 20186TIP3 OH217131 5.278 1.909 12.984 0.0901 0.7836 0.0366 20186TIP3 H117132 5.345 1.880 13.046 -0.3420 0.6906 0.4642 20186TIP3 H217133 5.250 1.829 12.940 0.8153 0.9233 -0.7161 20187TIP3 OH217134 10.332 0.502 8.981 0.0704 0.1568 0.1741 20187TIP3 H117135 10.247 0.530 8.949 0.9687 -0.4236 -3.0645 20187TIP3 H217136 10.379 0.583 8.998 -0.6185 0.4873 0.5454 20188TIP3 OH217137 7.122 3.082 2.129 -0.2458 0.0296 0.0304 20188TIP3 H117138 7.168 3.007 2.091 -1.7903 -1.3596 0.7567 20188TIP3 H217139 7.079 3.124 2.055 -0.5450 -0.6965 -0.2199 20189TIP3 OH217140 3.232 7.936 0.178 -0.0218 0.3945 -0.0053 20189TIP3 H117141 3.182 7.941 0.096 -1.5318 0.1277 0.8535 20189TIP3 H217142 3.307 7.880 0.158 -2.0458 -2.3702 -0.4334 20190TIP3 OH217143 1.230 3.399 4.437 -0.1411 -0.0759 -0.0536 20190TIP3 H117144 1.143 3.360 4.432 -0.2381 0.0324 0.6735 20190TIP3 H217145 1.253 3.419 4.347 -0.9970 0.1775 -0.2230 20191TIP3 OH217146 11.267 5.705 12.076 0.0931 0.0415 0.2526 20191TIP3 H117147 11.335 5.765 12.045 -0.2082 0.4906 0.4517 20191TIP3 H217148 11.190 5.760 12.090 -0.3192 -0.4632 0.0274 20192TIP3 OH217149 6.479 2.671 10.007 0.7525 -0.4164 -0.1027 20192TIP3 H117150 6.416 2.682 9.935 -0.4817 -2.0041 0.6691 20192TIP3 H217151 6.483 2.576 10.020 0.2964 -0.1322 2.4712 20193TIP3 OH217152 11.227 0.906 9.833 -0.0714 0.0035 -0.2083 20193TIP3 H117153 11.247 0.832 9.777 0.9096 0.8926 -1.0904 20193TIP3 H217154 11.134 0.921 9.822 -0.3857 -1.3793 0.3690 20194TIP3 OH217155 4.764 7.116 1.446 -0.1997 0.4006 -0.4487 20194TIP3 H117156 4.779 7.038 1.392 1.3666 -0.5656 1.2659 20194TIP3 H217157 4.817 7.184 1.404 0.7859 -0.2637 -0.3156 20195TIP3 OH217158 2.555 4.791 12.731 0.4352 0.0001 -0.1969 20195TIP3 H117159 2.605 4.736 12.671 0.0437 0.3483 -0.8400 20195TIP3 H217160 2.470 4.801 12.690 0.3318 0.6557 0.1707 20196TIP3 OH217161 2.146 10.173 11.551 0.0875 0.0390 -0.0769 20196TIP3 H117162 2.112 10.257 11.520 -1.5752 -0.5074 0.1354 20196TIP3 H217163 2.214 10.196 11.614 1.4111 1.1715 -1.8325 20197TIP3 OH217164 2.988 6.862 0.166 -0.4136 -0.3637 0.5026 20197TIP3 H117165 2.948 6.777 0.184 1.3021 -1.2016 0.5310 20197TIP3 H217166 2.914 6.918 0.142 -1.5140 -2.0655 -0.3060 20198TIP3 OH217167 3.331 4.995 1.823 0.0439 -0.4850 0.5130 20198TIP3 H117168 3.264 4.928 1.807 0.5601 -0.9478 0.2671 20198TIP3 H217169 3.321 5.017 1.915 -0.2755 -0.7408 0.5420 20199TIP3 OH217170 10.236 0.524 10.133 -0.0931 0.6135 0.3157 20199TIP3 H117171 10.269 0.443 10.093 0.4764 1.1711 -0.3880 20199TIP3 H217172 10.251 0.513 10.227 -0.5859 -0.3414 0.2919 20200TIP3 OH217173 0.409 5.525 5.008 -0.1755 0.1618 0.7270 20200TIP3 H117174 0.398 5.610 5.049 -0.8179 1.6357 -2.2450 20200TIP3 H217175 0.324 5.482 5.019 -0.2378 0.4001 1.1784 20201TIP3 OH217176 8.147 0.843 2.103 0.3460 0.2534 0.9371 20201TIP3 H117177 8.216 0.833 2.039 -1.3204 1.0292 -1.0804 20201TIP3 H217178 8.107 0.756 2.110 -0.0892 0.3835 0.1489 20202TIP3 OH217179 2.352 4.643 10.539 0.2300 0.4108 -0.1437 20202TIP3 H117180 2.438 4.683 10.531 -0.4224 2.1052 0.9086 20202TIP3 H217181 2.315 4.680 10.619 -1.7429 0.2264 -0.9175 20203TIP3 OH217182 0.110 0.416 12.592 -0.4758 0.1515 -0.2067 20203TIP3 H117183 0.134 0.323 12.589 0.7886 0.4584 -0.3020 20203TIP3 H217184 0.162 0.452 12.663 -0.3357 0.9463 -0.6984 20204TIP3 OH217185 9.526 5.096 7.783 -0.3996 0.1161 0.1545 20204TIP3 H117186 9.540 5.047 7.864 1.0747 -0.8239 -0.6190 20204TIP3 H217187 9.579 5.175 7.793 -0.7875 0.3564 0.3738 20205TIP3 OH217188 3.865 4.847 13.144 0.6814 -0.0898 -0.3023 20205TIP3 H117189 3.794 4.906 13.121 -0.0934 -0.6434 0.5814 20205TIP3 H217190 3.831 4.796 13.218 2.0023 -0.3494 0.1584 20206TIP3 OH217191 0.210 0.056 1.231 0.6266 -0.2009 -0.3854 20206TIP3 H117192 0.191 0.002 1.308 1.4005 0.2814 0.1517 20206TIP3 H217193 0.228 -0.007 1.161 0.3093 -0.6343 -0.0820 20207TIP3 OH217194 0.520 5.089 11.498 0.3485 0.3701 0.0411 20207TIP3 H117195 0.589 5.022 11.498 -0.5777 -0.6132 0.9403 20207TIP3 H217196 0.560 5.165 11.538 1.0422 -0.0509 0.1626 20208TIP3 OH217197 2.308 3.652 2.708 0.0167 -0.0883 -0.2279 20208TIP3 H117198 2.276 3.675 2.795 -0.7085 0.6643 -0.6738 20208TIP3 H217199 2.301 3.734 2.658 0.6262 -0.4534 -0.9328 20209TIP3 OH217200 2.638 1.689 4.969 0.8345 0.3207 -0.4490 20209TIP3 H117201 2.633 1.744 5.047 -0.4851 -0.2981 -0.0745 20209TIP3 H217202 2.706 1.624 4.989 0.0938 -0.1999 0.4305 20210TIP3 OH217203 10.649 2.358 1.750 -0.0186 -0.7133 0.7461 20210TIP3 H117204 10.643 2.448 1.719 0.3076 -0.9959 -0.1948 20210TIP3 H217205 10.562 2.337 1.782 -0.9453 -0.9943 -1.7468 20211TIP3 OH217206 0.771 10.090 4.265 -0.0768 0.1592 0.2545 20211TIP3 H117207 0.852 10.040 4.280 -0.0354 0.5073 1.2226 20211TIP3 H217208 0.780 10.122 4.175 0.2591 -0.9034 -0.1067 20212TIP3 OH217209 10.927 5.767 10.628 0.0466 0.9090 0.1709 20212TIP3 H117210 10.933 5.672 10.632 2.9889 0.9190 -0.9533 20212TIP3 H217211 10.841 5.785 10.592 -0.1056 -1.3988 -0.7987 20213TIP3 OH217212 10.559 1.368 2.535 0.0025 -0.0651 -0.1871 20213TIP3 H117213 10.653 1.389 2.543 0.4550 -1.8298 -0.4797 20213TIP3 H217214 10.548 1.290 2.590 -1.5355 0.7134 0.6611 20214TIP3 OH217215 0.873 10.751 10.604 -0.0731 -0.3279 -0.0623 20214TIP3 H117216 0.954 10.722 10.561 -1.6301 -1.5447 -2.3937 20214TIP3 H217217 0.829 10.805 10.538 -0.3227 1.9548 1.8692 20215TIP3 OH217218 10.181 7.246 10.323 0.2846 0.0143 0.8801 20215TIP3 H117219 10.169 7.334 10.358 1.5615 -0.4721 2.7517 20215TIP3 H217220 10.250 7.255 10.257 0.2474 0.4555 0.9010 20216TIP3 OH217221 9.055 5.542 3.683 -0.8520 0.5290 -0.8026 20216TIP3 H117222 8.966 5.563 3.655 -2.1239 -1.4996 1.3210 20216TIP3 H217223 9.086 5.478 3.619 -1.4316 0.2862 -0.8460 20217TIP3 OH217224 9.758 1.063 11.639 0.3430 0.4965 -0.2157 20217TIP3 H117225 9.685 1.108 11.597 -0.0644 0.5721 0.5520 20217TIP3 H217226 9.830 1.069 11.576 0.5964 3.0113 0.2158 20218TIP3 OH217227 4.071 8.521 3.811 0.2359 0.5117 -0.1125 20218TIP3 H117228 4.116 8.498 3.892 -0.0277 -0.5295 -0.2515 20218TIP3 H217229 4.005 8.585 3.837 0.2168 0.2528 0.4806 20219TIP3 OH217230 4.263 3.366 3.221 0.0557 0.0126 -0.2329 20219TIP3 H117231 4.283 3.369 3.314 -1.4666 1.4902 0.0969 20219TIP3 H217232 4.254 3.273 3.201 -2.8786 -0.2724 1.8827 20220TIP3 OH217233 6.403 9.060 13.275 -0.0892 0.7258 -0.4886 20220TIP3 H117234 6.399 8.985 13.335 -0.0061 1.3957 0.3897 20220TIP3 H217235 6.497 9.069 13.256 0.0134 1.2129 0.2160 20221TIP3 OH217236 1.111 2.984 4.597 0.1458 0.1583 0.6556 20221TIP3 H117237 1.078 3.074 4.595 1.9009 0.8336 -1.0040 20221TIP3 H217238 1.205 2.993 4.610 0.4106 -1.4131 0.0667 20222TIP3 OH217239 8.773 5.548 8.858 0.1825 -0.1480 0.4407 20222TIP3 H117240 8.782 5.594 8.775 0.6481 0.9105 1.0560 20222TIP3 H217241 8.716 5.474 8.838 0.1703 0.1636 -0.7839 20223TIP3 OH217242 4.302 4.979 1.822 -0.7450 0.1747 -0.2955 20223TIP3 H117243 4.221 5.007 1.780 -1.2477 -0.8055 -0.0101 20223TIP3 H217244 4.280 4.896 1.865 0.6099 -0.5191 -0.8831 20224TIP3 OH217245 1.978 5.524 8.610 0.0678 0.4377 -0.0574 20224TIP3 H117246 1.904 5.583 8.626 0.4010 0.6779 0.6194 20224TIP3 H217247 1.940 5.451 8.562 -0.2492 1.4510 -1.4017 20225TIP3 OH217248 3.807 2.725 13.233 -0.2415 0.2865 -0.4646 20225TIP3 H117249 3.796 2.629 13.231 0.2842 0.1622 1.4215 20225TIP3 H217250 3.897 2.739 13.205 -0.3683 0.2496 -0.9003 20226TIP3 OH217251 9.423 5.772 10.158 -0.0772 0.4256 -0.3025 20226TIP3 H117252 9.400 5.685 10.125 -0.2203 0.2207 0.3148 20226TIP3 H217253 9.514 5.785 10.130 0.3687 -0.4500 0.6317 20227TIP3 OH217254 2.690 5.675 13.495 -0.6439 0.0749 0.2091 20227TIP3 H117255 2.605 5.720 13.495 -0.5061 0.4073 1.9152 20227TIP3 H217256 2.685 5.615 13.570 1.1122 1.0883 1.2086 20228TIP3 OH217257 7.449 5.478 0.664 0.1700 0.1582 -0.1159 20228TIP3 H117258 7.381 5.541 0.643 0.9203 1.1330 0.2624 20228TIP3 H217259 7.517 5.492 0.598 0.7052 0.3261 0.4607 20229TIP3 OH217260 8.009 1.934 9.537 0.5401 -0.3778 -0.2841 20229TIP3 H117261 7.995 2.028 9.534 -0.1501 -0.4886 -0.5526 20229TIP3 H217262 8.065 1.915 9.461 0.5815 -0.2035 -0.2965 20230TIP3 OH217263 7.326 2.346 2.516 -0.1907 0.6505 -0.6235 20230TIP3 H117264 7.350 2.257 2.542 -0.1684 0.6174 -0.7552 20230TIP3 H217265 7.294 2.337 2.426 -0.4644 0.7313 -0.5343 20231TIP3 OH217266 2.989 1.692 11.227 -0.2297 -0.1096 -0.0412 20231TIP3 H117267 2.941 1.757 11.176 0.2592 0.3513 0.0832 20231TIP3 H217268 2.944 1.689 11.311 -0.9603 -0.7798 -0.4421 20232TIP3 OH217269 3.496 9.258 4.624 -0.3824 0.0889 -0.1049 20232TIP3 H117270 3.564 9.276 4.559 0.2090 -1.3915 0.0722 20232TIP3 H217271 3.530 9.295 4.705 -0.5148 0.7522 -0.3476 20233TIP3 OH217272 3.631 5.540 1.513 0.4939 0.3959 0.0422 20233TIP3 H117273 3.696 5.610 1.505 1.2707 -0.2549 0.5331 20233TIP3 H217274 3.641 5.489 1.433 2.8350 -1.5571 1.4832 20234TIP3 OH217275 0.825 3.633 0.369 0.4784 -0.2973 0.8247 20234TIP3 H117276 0.861 3.706 0.420 1.8835 1.6718 -2.6358 20234TIP3 H217277 0.738 3.663 0.343 1.8557 1.4067 -2.4440 20235TIP3 OH217278 3.413 5.824 3.390 0.2573 0.2393 -0.3766 20235TIP3 H117279 3.450 5.896 3.441 -2.2169 0.5826 1.1192 20235TIP3 H217280 3.453 5.746 3.428 1.5783 0.7201 -0.7558 20236TIP3 OH217281 0.418 0.561 10.348 0.2098 -0.0706 -0.6268 20236TIP3 H117282 0.343 0.518 10.306 -0.5808 1.8483 -1.2478 20236TIP3 H217283 0.391 0.569 10.440 0.7958 -1.7457 -0.2601 20237TIP3 OH217284 11.393 1.435 3.642 0.0448 0.2734 0.2504 20237TIP3 H117285 11.482 1.402 3.654 -0.7125 -2.2122 -0.3438 20237TIP3 H217286 11.349 1.414 3.724 -0.2426 0.6733 0.2014 20238TIP3 OH217287 1.718 11.313 1.663 -0.0234 -0.1720 0.0812 20238TIP3 H117288 1.770 11.243 1.703 1.0265 -0.3534 -1.5165 20238TIP3 H217289 1.777 11.389 1.663 -1.4916 1.1091 2.7524 20239TIP3 OH217290 4.296 3.034 12.623 -0.1333 -0.5136 -0.6545 20239TIP3 H117291 4.277 3.092 12.697 2.1870 0.4933 -0.7642 20239TIP3 H217292 4.361 3.082 12.571 0.9013 -2.6753 -1.4685 20240TIP3 OH217293 6.016 9.240 12.105 0.0451 0.2492 0.0084 20240TIP3 H117294 5.986 9.319 12.061 -2.0208 -0.0072 0.8301 20240TIP3 H217295 5.971 9.241 12.190 0.1315 -1.6792 0.1332 20241TIP3 OH217296 2.459 9.612 12.741 -0.1043 -0.5108 -0.0622 20241TIP3 H117297 2.527 9.680 12.734 2.3002 -2.9148 -3.1762 20241TIP3 H217298 2.404 9.626 12.664 -0.3242 -1.3106 -0.0564 20242TIP3 OH217299 3.334 1.612 9.955 -0.2643 -0.2663 0.1062 20242TIP3 H117300 3.324 1.520 9.981 -1.1838 -0.0265 0.6535 20242TIP3 H217301 3.362 1.657 10.034 0.3734 -0.0934 -0.2075 20243TIP3 OH217302 3.524 3.335 12.482 -0.6608 0.3410 0.0701 20243TIP3 H117303 3.616 3.320 12.460 0.4254 2.6343 2.5223 20243TIP3 H217304 3.486 3.373 12.403 1.4240 2.5359 0.0381 20244TIP3 OH217305 2.578 9.613 2.317 0.6944 0.0627 0.0734 20244TIP3 H117306 2.582 9.709 2.316 -2.2174 0.2738 0.3467 20244TIP3 H217307 2.484 9.593 2.315 1.2378 -2.8235 -1.1760 20245TIP3 OH217308 9.409 5.192 0.279 0.2251 -0.3684 0.5737 20245TIP3 H117309 9.367 5.265 0.324 -2.6737 -2.3405 1.3079 20245TIP3 H217310 9.411 5.122 0.344 1.0248 -1.6016 -0.7203 20246TIP3 OH217311 1.827 11.406 1.334 -0.2695 -0.1022 0.2286 20246TIP3 H117312 1.736 11.378 1.322 -0.2999 -0.6717 1.5592 20246TIP3 H217313 1.821 11.495 1.368 -0.3819 -0.4450 1.1407 20247TIP3 OH217314 9.903 11.152 12.881 0.6567 0.2990 0.3672 20247TIP3 H117315 9.979 11.191 12.838 0.3209 0.7621 0.1797 20247TIP3 H217316 9.933 11.129 12.968 1.4378 -0.9339 -0.2054 20248TIP3 OH217317 6.277 2.203 3.002 0.1841 0.1214 0.2248 20248TIP3 H117318 6.209 2.270 3.012 -1.3845 -1.4018 0.3350 20248TIP3 H217319 6.297 2.204 2.908 -1.0213 -0.3240 -0.0602 20249TIP3 OH217320 1.377 2.139 1.191 -0.0140 0.2474 -0.3215 20249TIP3 H117321 1.405 2.050 1.214 -1.1395 -0.3918 -1.2993 20249TIP3 H217322 1.456 2.192 1.200 0.1819 -0.3574 2.5759 20250TIP3 OH217323 0.129 5.894 5.105 -0.3380 0.1490 -0.6132 20250TIP3 H117324 0.130 5.983 5.069 -0.6032 -0.8621 -3.4007 20250TIP3 H217325 0.220 5.866 5.103 -0.3688 0.0503 -0.6785 20251TIP3 OH217326 7.310 8.629 3.110 -0.0874 -0.1972 -0.1310 20251TIP3 H117327 7.358 8.572 3.170 1.7975 1.5073 0.0905 20251TIP3 H217328 7.219 8.600 3.116 0.3057 -1.0923 2.3479 20252TIP3 OH217329 2.797 4.308 9.639 0.2239 0.4885 -0.8350 20252TIP3 H117330 2.785 4.222 9.599 -1.2064 -0.3926 1.3230 20252TIP3 H217331 2.723 4.360 9.608 0.6635 0.7261 -1.5175 20253TIP3 OH217332 11.433 5.300 2.025 -0.2551 0.1267 0.1395 20253TIP3 H117333 11.476 5.235 1.969 -0.2356 -0.6419 1.0157 20253TIP3 H217334 11.417 5.253 2.107 -1.7869 0.7069 0.2099 20254TIP3 OH217335 6.337 4.290 3.866 -0.0376 -0.0406 0.1296 20254TIP3 H117336 6.425 4.257 3.850 -0.6293 -0.8889 -1.5998 20254TIP3 H217337 6.350 4.378 3.902 1.5006 -0.5622 0.9363 20255TIP3 OH217338 8.166 8.537 3.589 0.2487 -0.2872 0.5584 20255TIP3 H117339 8.231 8.527 3.659 1.8712 0.6738 -0.7400 20255TIP3 H217340 8.185 8.465 3.528 0.6749 0.4771 -0.2396 20256TIP3 OH217341 1.427 0.800 3.216 -0.6983 0.0872 0.3571 20256TIP3 H117342 1.516 0.822 3.191 -0.9714 1.0549 0.1888 20256TIP3 H217343 1.400 0.870 3.275 -1.5377 0.1125 -0.0369 20257TIP3 OH217344 3.476 5.885 11.218 -0.0470 -0.1608 -0.6177 20257TIP3 H117345 3.433 5.807 11.252 -0.9562 0.4425 -0.3150 20257TIP3 H217346 3.425 5.958 11.254 -1.1603 0.5418 -3.3519 20258TIP3 OH217347 5.044 5.463 11.257 -0.4627 0.2958 -0.9748 20258TIP3 H117348 4.952 5.488 11.250 -0.2388 0.9313 -1.6762 20258TIP3 H217349 5.093 5.544 11.245 0.1769 0.2094 0.6451 20259TIP3 OH217350 4.963 5.179 1.139 -0.2414 0.1544 -0.2348 20259TIP3 H117351 4.884 5.227 1.162 -1.0967 -0.1062 -2.3524 20259TIP3 H217352 4.933 5.110 1.080 1.5612 0.1207 -1.2071 20260TIP3 OH217353 3.748 0.344 3.393 -0.4582 0.8712 -0.2097 20260TIP3 H117354 3.819 0.342 3.457 -0.5476 -1.1712 -0.1090 20260TIP3 H217355 3.697 0.422 3.417 0.5600 1.1994 1.0181 20261TIP3 OH217356 0.729 9.441 1.451 -0.9427 -0.4517 -0.5618 20261TIP3 H117357 0.656 9.383 1.471 -1.0552 0.1496 0.9099 20261TIP3 H217358 0.694 9.504 1.388 -1.1656 -1.2357 -1.2323 20262TIP3 OH217359 3.022 7.268 11.656 0.6817 -0.3048 -0.3264 20262TIP3 H117360 2.984 7.229 11.577 1.3906 -2.0695 0.1682 20262TIP3 H217361 3.091 7.208 11.683 2.2486 1.6055 0.1682 20263TIP3 OH217362 1.522 8.581 11.535 0.1677 -0.6428 0.0749 20263TIP3 H117363 1.517 8.537 11.450 -1.1525 -0.1242 -0.1494 20263TIP3 H217364 1.504 8.512 11.599 -1.8612 -0.5024 -0.2718 20264TIP3 OH217365 0.524 4.533 10.189 0.0973 -0.2649 0.0092 20264TIP3 H117366 0.532 4.605 10.126 -0.7114 -0.2123 -0.0406 20264TIP3 H217367 0.443 4.551 10.237 -0.6639 -1.6590 -0.6801 20265TIP3 OH217368 3.887 3.332 2.378 -0.2006 -0.0191 -0.8408 20265TIP3 H117369 3.794 3.310 2.388 0.4839 -2.3330 1.1621 20265TIP3 H217370 3.888 3.428 2.377 -2.4743 0.1368 1.2519 20266TIP3 OH217371 1.773 3.852 10.622 0.2714 0.1198 0.1104 20266TIP3 H117372 1.783 3.844 10.717 -1.0114 -0.0310 0.2435 20266TIP3 H217373 1.732 3.770 10.595 -1.0192 0.8785 -0.3108 20267TIP3 OH217374 0.842 10.634 3.625 -0.0308 -0.1921 -0.1441 20267TIP3 H117375 0.832 10.681 3.708 1.0447 1.8851 -1.0965 20267TIP3 H217376 0.922 10.670 3.587 -0.7605 -0.7096 -2.3064 20268TIP3 OH217377 8.806 6.186 11.940 -0.0508 -0.2845 -0.9639 20268TIP3 H117378 8.855 6.269 11.939 0.0613 -0.3534 -1.2428 20268TIP3 H217379 8.805 6.158 11.848 1.1031 -1.3022 -0.6966 20269TIP3 OH217380 2.368 0.683 3.670 0.1389 0.0276 -0.1070 20269TIP3 H117381 2.420 0.692 3.749 0.5893 -2.7205 -0.0138 20269TIP3 H217382 2.315 0.763 3.667 2.1114 1.4781 1.4226 20270TIP3 OH217383 7.235 9.026 1.376 0.2898 0.1633 -0.4707 20270TIP3 H117384 7.148 8.986 1.381 0.2639 0.3445 1.1306 20270TIP3 H217385 7.259 9.042 1.467 2.7149 -1.3857 -0.7395 20271TIP3 OH217386 3.369 2.121 11.581 0.0730 -0.1900 0.0877 20271TIP3 H117387 3.379 2.130 11.676 0.0497 -2.9818 0.4468 20271TIP3 H217388 3.294 2.178 11.560 -0.9604 -0.7222 2.0369 20272TIP3 OH217389 2.350 6.204 0.527 -0.1373 -0.0118 -0.5584 20272TIP3 H117390 2.338 6.127 0.471 0.3606 -0.4909 -0.0172 20272TIP3 H217391 2.285 6.194 0.596 0.2920 -0.2436 -0.1795 20273TIP3 OH217392 4.884 3.537 1.029 0.2063 0.4339 -0.0938 20273TIP3 H117393 4.850 3.612 1.077 -0.8681 0.4966 -0.9176 20273TIP3 H217394 4.864 3.555 0.937 -0.8764 -1.2461 -0.2273 20274TIP3 OH217395 2.723 10.717 12.927 0.3519 0.9671 0.1985 20274TIP3 H117396 2.780 10.688 12.856 2.1255 -2.0333 2.5904 20274TIP3 H217397 2.776 10.779 12.977 1.5903 -1.4477 2.1377 20275TIP3 OH217398 3.386 2.630 10.628 -0.3782 0.5103 -0.7029 20275TIP3 H117399 3.316 2.619 10.564 -1.4527 -0.9274 0.6595 20275TIP3 H217400 3.393 2.546 10.673 2.2231 0.6004 -0.7320 20276TIP3 OH217401 3.898 2.822 2.789 0.0047 -0.1367 -0.0500 20276TIP3 H117402 3.910 2.727 2.792 0.2890 -0.1052 -0.1515 20276TIP3 H217403 3.891 2.848 2.880 -0.8127 -0.3448 -0.0458 20277TIP3 OH217404 0.271 6.571 4.566 0.2776 0.5023 0.1828 20277TIP3 H117405 0.225 6.570 4.650 -1.1100 2.5080 -0.4637 20277TIP3 H217406 0.352 6.522 4.582 0.4609 1.5019 2.9208 20278TIP3 OH217407 4.315 1.678 13.318 0.2731 0.1356 -0.5845 20278TIP3 H117408 4.235 1.729 13.306 0.7477 0.6128 -1.8914 20278TIP3 H217409 4.352 1.710 13.400 0.2855 1.5124 -1.1166 20279TIP3 OH217410 10.834 1.413 2.567 0.1203 -0.6905 0.3382 20279TIP3 H117411 10.907 1.421 2.628 -1.3035 -3.0355 2.6055 20279TIP3 H217412 10.831 1.320 2.545 -1.8385 -0.5794 -0.0889 20280TIP3 OH217413 11.026 3.722 11.537 0.5870 0.1949 0.0237 20280TIP3 H117414 11.046 3.719 11.631 0.1628 0.4928 0.1249 20280TIP3 H217415 11.078 3.651 11.500 -1.0071 -1.4506 0.8068 20281TIP3 OH217416 8.349 1.186 0.840 0.1175 0.4537 0.5257 20281TIP3 H117417 8.276 1.133 0.808 -0.4140 1.7939 -0.5645 20281TIP3 H217418 8.309 1.252 0.897 -0.1748 3.5054 -2.8377 20282TIP3 OH217419 3.213 4.418 10.433 -0.1977 0.0107 0.5517 20282TIP3 H117420 3.299 4.406 10.392 -0.4937 -1.5417 0.3126 20282TIP3 H217421 3.231 4.421 10.527 0.1145 -0.4028 0.5079 20283TIP3 OH217422 4.828 2.362 1.567 0.4919 -0.2522 -0.1492 20283TIP3 H117423 4.910 2.349 1.519 0.3288 0.6752 -0.6894 20283TIP3 H217424 4.818 2.457 1.574 -0.8185 -0.3397 -0.5621 20284TIP3 OH217425 11.029 6.735 1.823 -0.1071 0.3781 -0.2060 20284TIP3 H117426 11.054 6.741 1.916 1.3700 -0.3578 -0.5162 20284TIP3 H217427 10.993 6.821 1.802 -1.7871 0.1297 1.3904 20285TIP3 OH217428 4.565 3.912 10.130 0.3967 0.1808 0.3582 20285TIP3 H117429 4.584 4.004 10.151 -1.5703 0.6547 0.3240 20285TIP3 H217430 4.479 3.897 10.168 -0.5250 -0.8166 -1.9329 20286TIP3 OH217431 9.060 5.177 11.014 -0.0493 0.3920 -0.3583 20286TIP3 H117432 9.057 5.251 11.075 -1.2571 -0.5919 0.8535 20286TIP3 H217433 9.002 5.203 10.942 -0.7269 0.5251 0.2176 20287TIP3 OH217434 3.706 5.830 10.574 -0.3560 -0.1098 0.5876 20287TIP3 H117435 3.728 5.804 10.484 -0.4073 -0.1578 0.5886 20287TIP3 H217436 3.624 5.878 10.566 0.5701 1.5390 0.3594 20288TIP3 OH217437 1.463 2.153 12.260 -0.3173 0.5520 0.3546 20288TIP3 H117438 1.447 2.157 12.354 0.6887 2.0994 0.4980 20288TIP3 H217439 1.428 2.068 12.233 -3.9810 1.5327 1.4480 20289TIP3 OH217440 6.961 7.544 0.232 -0.2034 0.1445 -0.5339 20289TIP3 H117441 7.047 7.555 0.272 -0.4275 0.2415 -0.0722 20289TIP3 H217442 6.902 7.595 0.288 -0.1987 2.0475 -2.1632 20290TIP3 OH217443 8.154 3.346 2.528 -0.1249 0.1876 -0.9575 20290TIP3 H117444 8.110 3.365 2.611 0.3049 1.1644 -0.9407 20290TIP3 H217445 8.201 3.426 2.507 0.4091 -0.3207 -1.7545 20291TIP3 OH217446 3.299 7.074 12.740 -0.1117 0.0164 -0.3213 20291TIP3 H117447 3.306 7.087 12.834 -1.4108 1.0411 -0.3302 20291TIP3 H217448 3.237 7.002 12.729 3.0359 -2.9041 -0.3842 20292TIP3 OH217449 7.923 1.023 9.381 -0.3629 -0.1168 0.3922 20292TIP3 H117450 7.891 1.077 9.308 -0.9259 -0.3201 0.4781 20292TIP3 H217451 7.848 1.019 9.441 0.6503 1.5184 1.8480 20293TIP3 OH217452 5.120 1.516 1.827 -0.0032 -0.0108 0.3364 20293TIP3 H117453 5.149 1.455 1.759 -0.0480 0.0757 0.2393 20293TIP3 H217454 5.042 1.474 1.865 -0.4455 0.3115 -0.2011 20294TIP3 OH217455 5.835 2.915 4.119 0.2292 -0.4522 -0.4994 20294TIP3 H117456 5.807 2.890 4.031 1.8193 -1.5593 -0.7250 20294TIP3 H217457 5.766 2.975 4.149 -0.1214 0.3522 -2.6656 20295TIP3 OH217458 10.643 1.975 11.682 -0.6271 -0.7275 -0.0564 20295TIP3 H117459 10.605 1.957 11.768 -1.0339 -2.1857 -0.4990 20295TIP3 H217460 10.674 1.889 11.652 -0.9088 -0.3328 -1.5540 20296TIP3 OH217461 9.239 1.787 3.309 -0.7025 0.2983 0.2232 20296TIP3 H117462 9.199 1.707 3.344 0.3531 -0.9214 -1.2392 20296TIP3 H217463 9.220 1.784 3.216 0.2847 1.2156 -0.0224 20297TIP3 OH217464 1.140 1.456 12.469 0.1867 0.0009 0.2762 20297TIP3 H117465 1.127 1.542 12.508 3.7953 0.4405 0.8712 20297TIP3 H217466 1.201 1.471 12.396 0.9511 -2.0023 0.4287 20298TIP3 OH217467 9.533 4.810 13.146 -0.0712 0.0355 0.6230 20298TIP3 H117468 9.559 4.849 13.229 -0.6100 -0.2379 0.9286 20298TIP3 H217469 9.507 4.721 13.169 -1.0875 0.2340 0.3191 20299TIP3 OH217470 11.203 4.019 12.540 0.3717 -0.5704 -0.0538 20299TIP3 H117471 11.188 4.107 12.573 -1.0457 -0.7237 -0.2278 20299TIP3 H217472 11.261 3.978 12.606 2.0575 0.8321 -0.5932 20300TIP3 OH217473 11.324 10.506 2.736 0.0105 -0.5842 1.1015 20300TIP3 H117474 11.279 10.490 2.820 0.7055 -0.1936 1.5557 20300TIP3 H217475 11.269 10.462 2.672 -1.4072 0.4348 1.5433 20301TIP3 OH217476 0.985 1.878 2.984 0.3685 -0.3358 -0.2616 20301TIP3 H117477 0.941 1.963 2.989 0.8685 -0.0475 -0.6051 20301TIP3 H217478 0.983 1.845 3.073 0.0875 -0.0018 -0.1398 20302TIP3 OH217479 5.296 5.967 8.673 0.1162 0.4461 0.1950 20302TIP3 H117480 5.299 5.970 8.578 -0.5917 -0.2798 0.1468 20302TIP3 H217481 5.365 6.028 8.701 -0.6309 1.7685 -0.7644 20303TIP3 OH217482 9.017 0.428 12.286 -0.4661 -0.0998 0.1165 20303TIP3 H117483 9.062 0.473 12.357 0.3746 -0.7462 0.0200 20303TIP3 H217484 9.088 0.391 12.233 -1.1040 -0.9890 -0.1495 20304TIP3 OH217485 5.170 5.469 10.546 -0.0918 0.5124 -0.0262 20304TIP3 H117486 5.200 5.529 10.477 -1.1386 0.8419 -0.2110 20304TIP3 H217487 5.090 5.510 10.580 -0.9438 -0.8786 -0.2922 20305TIP3 OH217488 11.348 6.053 9.069 0.6639 0.7096 -0.1814 20305TIP3 H117489 11.422 5.996 9.090 -0.6713 -1.5392 -1.2462 20305TIP3 H217490 11.328 6.035 8.977 -2.7320 -0.7122 0.6845 20306TIP3 OH217491 5.617 6.729 1.679 0.2833 -0.2890 0.5423 20306TIP3 H117492 5.620 6.745 1.585 2.4436 1.0076 0.7679 20306TIP3 H217493 5.531 6.761 1.706 -0.4983 -0.9839 -1.0104 20307TIP3 OH217494 11.443 5.892 8.882 -0.0659 0.3276 0.0615 20307TIP3 H117495 11.456 5.968 8.825 0.1660 0.6732 0.5674 20307TIP3 H217496 11.376 5.840 8.838 -1.5271 1.7067 0.5545 20308TIP3 OH217497 3.388 5.146 2.812 -0.3541 -0.2154 -0.1409 20308TIP3 H117498 3.355 5.151 2.723 0.5827 -1.5320 -0.5955 20308TIP3 H217499 3.412 5.054 2.823 1.0713 0.2480 0.9043 20309TIP3 OH217500 6.936 8.851 10.891 -0.4052 -0.3757 0.2645 20309TIP3 H117501 6.947 8.940 10.924 -1.2396 0.2406 -1.0645 20309TIP3 H217502 6.841 8.841 10.880 -0.2529 -1.1208 -0.4296 20310TIP3 OH217503 0.921 5.732 3.209 0.3029 -0.0571 0.8168 20310TIP3 H117504 0.985 5.731 3.280 -0.1641 2.9810 1.4077 20310TIP3 H217505 0.961 5.786 3.141 -0.3722 -0.7014 -0.1085 20311TIP3 OH217506 11.242 9.486 1.686 0.0025 -0.1640 0.2187 20311TIP3 H117507 11.207 9.400 1.706 1.1996 -0.8915 -0.7247 20311TIP3 H217508 11.285 9.514 1.767 -0.5240 -0.3660 0.5731 20312TIP3 OH217509 3.285 5.768 11.965 -0.4585 0.2036 -0.5815 20312TIP3 H117510 3.365 5.766 11.912 0.3685 0.0491 0.6440 20312TIP3 H217511 3.238 5.846 11.934 0.7881 1.0349 -0.4610 20313TIP3 OH217512 9.010 0.686 9.003 -0.0580 0.6783 -0.4765 20313TIP3 H117513 9.011 0.620 8.933 0.6536 1.5111 -1.2777 20313TIP3 H217514 8.931 0.737 8.986 -1.8198 -1.2478 1.4264 20314TIP3 OH217515 2.040 7.865 5.490 0.5574 -0.5393 0.0409 20314TIP3 H117516 2.017 7.773 5.502 0.3599 -0.4289 0.5369 20314TIP3 H217517 1.957 7.912 5.499 0.7364 -0.2697 0.2821 20315TIP3 OH217518 1.783 1.381 1.525 -0.6452 -0.3575 -0.0840 20315TIP3 H117519 1.862 1.330 1.540 -0.2571 0.9200 2.8639 20315TIP3 H217520 1.731 1.369 1.604 -1.0168 2.9108 0.2882 20316TIP3 OH217521 4.250 9.946 0.367 0.7475 0.3583 -0.0189 20316TIP3 H117522 4.309 9.937 0.292 -0.2339 0.4531 -0.8335 20316TIP3 H217523 4.208 9.861 0.376 -0.7860 0.9546 -1.0377 20317TIP3 OH217524 3.231 1.928 8.802 0.2953 -0.5086 -0.3350 20317TIP3 H117525 3.291 1.854 8.792 -1.6695 -2.2991 0.4978 20317TIP3 H217526 3.194 1.941 8.715 -1.4015 -2.3999 0.0415 20318TIP3 OH217527 11.199 7.907 3.637 -0.0930 -0.2631 0.2276 20318TIP3 H117528 11.269 7.933 3.576 -0.0612 -0.6788 0.0846 20318TIP3 H217529 11.122 7.895 3.582 0.2039 -1.7487 0.0851 20319TIP3 OH217530 0.393 4.423 2.038 -0.3218 -0.4637 0.2241 20319TIP3 H117531 0.403 4.400 1.946 -1.7668 1.2202 -0.4136 20319TIP3 H217532 0.480 4.455 2.064 0.1319 -1.0657 -0.5016 20320TIP3 OH217533 4.976 0.413 0.576 -0.6145 -0.0123 0.6341 20320TIP3 H117534 5.008 0.329 0.543 1.5991 0.8585 0.4036 20320TIP3 H217535 4.918 0.445 0.507 0.0140 -0.5068 -0.1409 20321TIP3 OH217536 3.183 10.172 0.494 -0.9497 0.4788 0.3145 20321TIP3 H117537 3.097 10.201 0.523 -1.4192 -0.0261 -0.5452 20321TIP3 H217538 3.169 10.139 0.405 0.2108 0.8161 -0.0152 20322TIP3 OH217539 5.548 8.504 0.561 -0.7360 0.5914 -0.3931 20322TIP3 H117540 5.590 8.587 0.583 0.4158 -0.2653 0.7522 20322TIP3 H217541 5.591 8.476 0.481 -0.1308 0.4340 -0.0201 20323TIP3 OH217542 2.201 1.583 3.859 0.1489 0.0883 0.7240 20323TIP3 H117543 2.248 1.538 3.789 -0.8047 -1.3594 0.9606 20323TIP3 H217544 2.265 1.593 3.929 0.6936 0.1373 0.2262 20324TIP3 OH217545 6.727 1.064 11.900 0.0944 0.5321 0.0357 20324TIP3 H117546 6.654 1.002 11.890 -1.8458 2.5612 0.7469 20324TIP3 H217547 6.785 1.023 11.964 -0.4176 -1.1174 -0.4969 20325TIP3 OH217548 0.918 3.210 9.786 0.1352 0.0771 0.0166 20325TIP3 H117549 0.965 3.283 9.827 -0.2046 -0.1467 0.8330 20325TIP3 H217550 0.968 3.132 9.811 -0.3145 -0.1028 0.3623 20326TIP3 OH217551 7.394 11.469 1.099 -0.5839 0.2525 0.2854 20326TIP3 H117552 7.343 11.536 1.144 -1.0768 0.1902 -0.1723 20326TIP3 H217553 7.365 11.386 1.136 0.6917 0.3261 1.5222 20327TIP3 OH217554 9.305 11.472 11.150 0.0311 -0.1982 -0.5574 20327TIP3 H117555 9.262 11.557 11.145 1.0536 0.4510 1.1095 20327TIP3 H217556 9.292 11.443 11.240 3.5024 0.3409 0.2702 20328TIP3 OH217557 1.870 8.077 9.872 0.0423 -0.5415 0.5452 20328TIP3 H117558 1.926 8.069 9.949 -0.8528 2.2723 1.5985 20328TIP3 H217559 1.792 8.026 9.893 0.5830 -1.3396 0.6645 20329TIP3 OH217560 10.543 5.379 3.155 0.1545 -0.5487 -0.0710 20329TIP3 H117561 10.593 5.434 3.094 2.4948 0.7306 2.7173 20329TIP3 H217562 10.593 5.297 3.159 0.0565 -0.5961 0.1583 20330TIP3 OH217563 7.563 3.998 13.248 -0.1144 -0.2683 -0.6381 20330TIP3 H117564 7.509 3.997 13.327 0.0733 -1.2057 -0.5177 20330TIP3 H217565 7.633 4.060 13.268 -1.4748 1.4973 -1.0417 20331TIP3 OH217566 2.305 8.709 12.109 -0.0834 -0.0047 0.6381 20331TIP3 H117567 2.302 8.692 12.015 1.3299 0.6499 0.4477 20331TIP3 H217568 2.283 8.625 12.149 0.8656 -0.7174 -0.2789 20332TIP3 OH217569 6.876 5.359 0.149 -0.0432 0.2208 0.2570 20332TIP3 H117570 6.962 5.317 0.151 -0.1320 0.0447 0.4554 20332TIP3 H217571 6.844 5.353 0.239 0.1271 1.1072 0.3760 20333TIP3 OH217572 4.327 10.536 10.778 0.1278 -0.3970 0.1813 20333TIP3 H117573 4.316 10.478 10.703 2.6783 -2.0814 0.9495 20333TIP3 H217574 4.244 10.583 10.785 -1.0977 -2.0086 -2.1301 20334TIP3 OH217575 4.380 5.640 13.034 0.2567 -0.9542 0.1628 20334TIP3 H117576 4.325 5.693 13.091 0.2801 -0.1876 -0.5062 20334TIP3 H217577 4.342 5.651 12.947 1.7660 0.0396 -0.4189 20335TIP3 OH217578 10.190 6.430 3.770 -0.5073 0.0634 0.2079 20335TIP3 H117579 10.145 6.417 3.686 -0.0718 0.1982 -0.0513 20335TIP3 H217580 10.232 6.516 3.762 0.5801 -0.4661 0.0749 20336TIP3 OH217581 10.923 3.675 5.232 0.4923 -0.3685 0.0152 20336TIP3 H117582 10.886 3.764 5.237 1.9327 0.2156 1.5782 20336TIP3 H217583 10.990 3.681 5.163 0.8115 -0.1140 0.3357 20337TIP3 OH217584 4.759 10.473 3.956 0.0525 -0.2284 0.1438 20337TIP3 H117585 4.715 10.558 3.963 0.9509 0.2674 -0.1136 20337TIP3 H217586 4.827 10.487 3.891 0.3997 -1.0706 0.3209 20338TIP3 OH217587 5.861 2.970 0.894 0.8138 0.1931 0.2344 20338TIP3 H117588 5.916 2.893 0.910 -1.1871 -1.3623 0.0252 20338TIP3 H217589 5.922 3.038 0.866 2.4265 -2.1331 -2.4537 20339TIP3 OH217590 2.986 10.442 11.086 0.3381 0.0246 -0.0883 20339TIP3 H117591 3.073 10.483 11.083 0.9077 -1.0375 0.9418 20339TIP3 H217592 3.000 10.362 11.136 -0.7763 -1.3258 -1.8518 20340TIP3 OH217593 10.446 10.719 2.610 0.5777 0.1794 -0.3491 20340TIP3 H117594 10.434 10.780 2.537 1.6841 2.1289 1.0025 20340TIP3 H217595 10.381 10.747 2.675 0.6935 -0.4735 0.0484 20341TIP3 OH217596 7.232 9.504 3.155 0.1244 0.5640 0.1125 20341TIP3 H117597 7.248 9.471 3.244 2.2924 0.0202 -0.4078 20341TIP3 H217598 7.158 9.452 3.123 -1.5043 1.6150 1.9855 20342TIP3 OH217599 3.611 1.019 12.231 0.0537 0.3182 0.1567 20342TIP3 H117600 3.599 1.040 12.138 -0.4800 -0.6790 -0.0118 20342TIP3 H217601 3.702 0.991 12.238 -0.2180 -0.7221 -0.2996 20343TIP3 OH217602 1.010 0.085 3.330 -0.0049 0.3358 -0.2294 20343TIP3 H117603 1.050 0.068 3.245 -2.0763 -0.2539 -1.1535 20343TIP3 H217604 1.084 0.100 3.389 1.5755 -1.2066 -1.6989 20344TIP3 OH217605 4.485 7.416 12.446 -0.4031 0.1459 0.0928 20344TIP3 H117606 4.556 7.352 12.449 -0.1963 0.3871 0.3889 20344TIP3 H217607 4.459 7.428 12.537 -1.7159 -0.9153 -0.1032 20345TIP3 OH217608 6.461 0.745 10.880 0.4159 0.8336 -0.2863 20345TIP3 H117609 6.495 0.834 10.887 0.2939 1.0177 -1.8739 20345TIP3 H217610 6.497 0.700 10.957 -1.5299 2.8687 1.9860 20346TIP3 OH217611 10.087 5.753 12.410 -0.1134 -0.3398 0.0168 20346TIP3 H117612 10.045 5.670 12.433 -0.7181 0.4513 1.9354 20346TIP3 H217613 10.028 5.792 12.345 -0.3550 -0.9523 -0.1370 20347TIP3 OH217614 11.609 0.534 2.295 0.2814 -0.8634 0.2877 20347TIP3 H117615 11.565 0.527 2.211 0.5573 0.6508 -0.0059 20347TIP3 H217616 11.652 0.620 2.294 0.1641 -0.7304 2.0227 20348TIP3 OH217617 8.226 11.091 10.293 -0.5415 -0.4107 -1.0952 20348TIP3 H117618 8.302 11.142 10.266 -0.5145 -0.3838 -0.9709 20348TIP3 H217619 8.220 11.106 10.388 -1.1824 0.2344 -1.2286 20349TIP3 OH217620 2.777 2.645 1.284 0.1739 -0.8274 0.4784 20349TIP3 H117621 2.691 2.606 1.296 -0.8601 1.4555 0.9397 20349TIP3 H217622 2.813 2.651 1.373 0.6324 -1.3770 0.3331 20350TIP3 OH217623 2.731 4.989 10.898 -0.9870 0.5428 -0.1531 20350TIP3 H117624 2.664 4.990 10.967 0.2410 1.0663 1.0771 20350TIP3 H217625 2.726 4.900 10.862 -1.4291 0.1425 0.8518 20351TIP3 OH217626 0.196 9.419 11.828 0.2017 0.3317 0.1257 20351TIP3 H117627 0.267 9.483 11.832 0.1077 0.6940 -2.5321 20351TIP3 H217628 0.117 9.472 11.814 0.1548 -0.3181 -2.3721 20352TIP3 OH217629 4.603 5.317 4.698 -0.2182 -0.4709 0.6078 20352TIP3 H117630 4.543 5.391 4.707 -1.2915 -1.1823 -0.3983 20352TIP3 H217631 4.613 5.284 4.788 0.8708 1.3069 1.1751 20353TIP3 OH217632 3.876 7.963 3.893 0.4024 0.0958 0.2464 20353TIP3 H117633 3.784 7.989 3.894 0.5375 0.6001 -0.0617 20353TIP3 H217634 3.922 8.040 3.859 0.7512 -0.7826 -1.3362 20354TIP3 OH217635 2.022 8.333 12.153 -0.7077 0.1094 -0.0891 20354TIP3 H117636 2.055 8.334 12.064 -1.6698 -1.2230 -0.4915 20354TIP3 H217637 1.966 8.410 12.160 -2.2048 -0.8290 -1.2883 20355TIP3 OH217638 5.527 8.127 9.812 -0.2834 -0.2544 0.3072 20355TIP3 H117639 5.483 8.161 9.890 1.1063 0.9167 0.6264 20355TIP3 H217640 5.470 8.152 9.739 -1.2018 -0.6707 0.8611 20356TIP3 OH217641 4.182 2.980 11.206 0.5009 -0.0566 0.3119 20356TIP3 H117642 4.141 2.894 11.215 -0.0822 0.3625 2.0538 20356TIP3 H217643 4.119 3.030 11.153 0.5070 -0.4794 -0.1069 20357TIP3 OH217644 1.441 2.015 4.576 0.1155 1.1735 -0.6520 20357TIP3 H117645 1.447 2.027 4.481 -0.8164 1.1177 -0.7301 20357TIP3 H217646 1.401 2.097 4.607 1.6256 1.7365 -0.1390 20358TIP3 OH217647 9.815 6.572 10.644 -0.5916 -0.2646 0.1263 20358TIP3 H117648 9.736 6.542 10.689 -0.7902 0.3964 0.2214 20358TIP3 H217649 9.848 6.644 10.697 -0.7772 0.4725 -0.7293 20359TIP3 OH217650 2.541 11.322 11.221 0.0737 -0.1839 0.4196 20359TIP3 H117651 2.489 11.400 11.205 -0.0088 -0.1620 0.7765 20359TIP3 H217652 2.536 11.309 11.316 0.3297 -0.4509 0.3999 20360TIP3 OH217653 2.321 8.492 0.966 -0.2329 -0.3727 0.2196 20360TIP3 H117654 2.306 8.400 0.944 -0.7346 0.0092 -1.1487 20360TIP3 H217655 2.250 8.514 1.027 -0.2827 -0.7994 0.3207 20361TIP3 OH217656 5.705 8.528 9.434 0.3480 0.0261 0.1434 20361TIP3 H117657 5.647 8.452 9.441 -1.3609 1.3998 1.8204 20361TIP3 H217658 5.776 8.509 9.495 -0.2776 -0.0861 0.8555 20362TIP3 OH217659 4.789 10.081 13.398 -0.2893 0.4721 0.2242 20362TIP3 H117660 4.855 10.120 13.455 -0.6801 0.9813 0.3364 20362TIP3 H217661 4.707 10.126 13.422 -0.7590 -0.4453 0.3860 20363TIP3 OH217662 3.769 9.188 0.814 0.9841 0.0642 -0.5471 20363TIP3 H117663 3.742 9.177 0.906 -2.6462 -3.4844 -1.7477 20363TIP3 H217664 3.705 9.249 0.778 2.3764 1.4179 -0.8053 20364TIP3 OH217665 5.260 2.104 10.943 -0.1154 -0.5253 0.6613 20364TIP3 H117666 5.215 2.168 10.887 0.3468 -1.1601 -0.4712 20364TIP3 H217667 5.338 2.151 10.974 0.7623 -0.8187 -0.9922 20365TIP3 OH217668 2.089 0.638 2.749 -0.3336 0.3004 1.3064 20365TIP3 H117669 2.147 0.572 2.786 0.4650 1.4332 2.1021 20365TIP3 H217670 2.001 0.612 2.777 -0.1746 -1.0647 0.6171 20366TIP3 OH217671 6.943 5.928 1.447 0.0227 -0.2771 -0.1015 20366TIP3 H117672 6.854 5.898 1.464 -0.2258 1.4373 1.9956 20366TIP3 H217673 6.997 5.849 1.455 -1.0488 -0.9264 0.9608 20367TIP3 OH217674 5.357 7.389 4.495 0.1011 0.8518 0.1995 20367TIP3 H117675 5.429 7.333 4.523 0.7680 -0.5674 -3.7548 20367TIP3 H217676 5.283 7.363 4.551 1.7606 -0.0903 2.0484 20368TIP3 OH217677 7.240 1.195 3.143 0.3104 -0.2861 -0.3511 20368TIP3 H117678 7.322 1.240 3.161 0.0204 0.4029 -0.7076 20368TIP3 H217679 7.256 1.104 3.168 1.0566 -0.0801 -0.0652 20369TIP3 OH217680 0.204 7.581 3.787 0.2643 -0.7376 -0.6346 20369TIP3 H117681 0.243 7.567 3.701 -0.3018 -1.6932 -0.7595 20369TIP3 H217682 0.136 7.513 3.793 1.0610 -1.4395 1.0239 20370TIP3 OH217683 5.866 10.992 11.157 0.1202 0.5163 0.6086 20370TIP3 H117684 5.882 11.002 11.063 -2.3452 -0.0312 0.0525 20370TIP3 H217685 5.846 11.081 11.187 -0.5653 0.4756 0.2849 20371TIP3 OH217686 4.074 10.613 13.388 0.2058 -0.2553 -0.1882 20371TIP3 H117687 4.061 10.707 13.402 -1.4366 -0.3515 -0.9120 20371TIP3 H217688 4.111 10.581 13.470 0.3381 0.9322 0.2308 20372TIP3 OH217689 10.319 7.744 3.070 -0.2837 -0.5539 -0.1122 20372TIP3 H117690 10.264 7.822 3.064 -0.4488 -0.3616 2.6990 20372TIP3 H217691 10.296 7.705 3.155 2.3008 -1.7107 0.1461 20373TIP3 OH217692 3.514 10.794 9.969 0.6625 -0.2580 0.8372 20373TIP3 H117693 3.549 10.707 9.949 0.2487 -0.9888 3.0519 20373TIP3 H217694 3.422 10.788 9.947 0.5587 -0.5136 1.3248 20374TIP3 OH217695 9.065 10.426 1.114 0.0777 0.5431 0.1731 20374TIP3 H117696 8.980 10.443 1.154 -0.6345 -1.3336 -0.4550 20374TIP3 H217697 9.046 10.415 1.021 0.9071 -0.5078 0.1144 20375TIP3 OH217698 7.337 0.844 8.203 -0.4646 -0.4579 -0.5802 20375TIP3 H117699 7.344 0.807 8.292 -0.7493 -0.3079 -0.4951 20375TIP3 H217700 7.427 0.854 8.175 -0.3610 -0.0218 -0.1056 20376TIP3 OH217701 0.845 11.189 12.098 -0.9502 0.3308 -0.5496 20376TIP3 H117702 0.857 11.107 12.147 1.8932 0.3114 -1.1182 20376TIP3 H217703 0.791 11.244 12.156 -2.4375 -1.6700 0.0966 20377TIP3 OH217704 6.962 0.762 3.544 0.3149 -0.1241 0.3860 20377TIP3 H117705 6.959 0.853 3.516 0.4077 1.0099 3.6928 20377TIP3 H217706 6.910 0.715 3.478 -0.0843 2.3530 -1.1755 20378TIP3 OH217707 3.429 7.206 2.678 -0.2391 0.4523 -0.0510 20378TIP3 H117708 3.483 7.250 2.743 -0.5893 -0.0924 0.6305 20378TIP3 H217709 3.397 7.276 2.621 -0.7698 1.0759 0.9885 20379TIP3 OH217710 0.452 3.895 12.777 -0.1168 0.3559 0.1572 20379TIP3 H117711 0.510 3.895 12.853 0.8225 0.1028 -0.5529 20379TIP3 H217712 0.407 3.979 12.781 -0.6625 0.0395 1.4226 20380TIP3 OH217713 9.349 11.533 11.978 -0.1950 0.2563 -0.1050 20380TIP3 H117714 9.259 11.564 11.969 0.1436 1.8407 1.3827 20380TIP3 H217715 9.342 11.450 12.026 -0.8937 0.0931 -0.4904 20381TIP3 OH217716 10.214 0.594 1.702 0.4128 -1.0080 -0.3718 20381TIP3 H117717 10.159 0.521 1.673 1.5275 -2.0054 -0.0406 20381TIP3 H217718 10.211 0.590 1.797 -0.4893 0.1532 -0.3274 20382TIP3 OH217719 7.508 7.449 1.346 -0.0268 0.1486 -0.0891 20382TIP3 H117720 7.588 7.396 1.355 -0.0598 0.0671 -0.2623 20382TIP3 H217721 7.519 7.521 1.407 1.6995 2.0261 -2.4059 20383TIP3 OH217722 5.811 1.273 13.345 0.1400 0.6043 0.5333 20383TIP3 H117723 5.788 1.193 13.299 -0.5959 0.3838 1.2418 20383TIP3 H217724 5.847 1.243 13.429 1.2514 0.9957 0.2123 20384TIP3 OH217725 0.997 3.702 9.957 0.0739 0.1264 0.1259 20384TIP3 H117726 0.952 3.782 9.982 -0.9780 -0.4680 0.1876 20384TIP3 H217727 1.062 3.730 9.892 -0.0907 1.0557 0.3499 20385TIP3 OH217728 6.041 8.659 1.777 1.0436 0.0253 -0.1559 20385TIP3 H117729 5.947 8.644 1.762 0.4652 1.9498 1.0694 20385TIP3 H217730 6.070 8.580 1.822 -0.5069 0.1734 1.2365 20386TIP3 OH217731 5.684 5.349 5.397 -0.0370 0.3904 0.1644 20386TIP3 H117732 5.614 5.409 5.372 -0.3557 -0.3976 -0.9322 20386TIP3 H217733 5.756 5.369 5.338 0.6574 1.1236 1.2171 20387TIP3 OH217734 2.341 3.284 12.501 -0.3580 0.2301 -0.0549 20387TIP3 H117735 2.266 3.256 12.448 0.5581 0.2081 -1.3952 20387TIP3 H217736 2.394 3.205 12.510 -0.8378 0.0564 1.5373 20388TIP3 OH217737 4.335 9.928 3.399 -0.6290 -0.5982 -0.1497 20388TIP3 H117738 4.423 9.965 3.392 -1.1322 0.8242 0.5061 20388TIP3 H217739 4.280 9.988 3.348 -1.5883 -0.0138 1.5096 20389TIP3 OH217740 4.379 4.501 12.926 -0.0548 -0.0271 -0.0470 20389TIP3 H117741 4.290 4.537 12.920 -0.1509 -0.4167 -1.2247 20389TIP3 H217742 4.435 4.569 12.889 -0.2787 -1.1252 -2.6529 20390TIP3 OH217743 5.850 7.203 2.832 0.2842 -0.1368 0.1431 20390TIP3 H117744 5.942 7.182 2.814 -0.2935 -2.0712 -0.8661 20390TIP3 H217745 5.814 7.122 2.869 -1.2815 0.1798 -0.6085 20391TIP3 OH217746 1.024 10.160 9.177 -0.4407 -0.1131 0.3679 20391TIP3 H117747 1.023 10.071 9.143 -1.4619 -0.5153 1.4084 20391TIP3 H217748 0.958 10.207 9.126 0.9015 0.3974 -0.9859 20392TIP3 OH217749 11.524 0.552 10.661 -0.2504 0.3866 -0.6974 20392TIP3 H117750 11.432 0.530 10.679 -0.1887 0.1632 -0.6611 20392TIP3 H217751 11.573 0.512 10.732 0.0675 -1.0586 -1.6831 20393TIP3 OH217752 5.017 7.565 4.542 -0.0936 -0.0309 0.3383 20393TIP3 H117753 5.004 7.659 4.557 -2.7149 -0.4768 1.2972 20393TIP3 H217754 5.071 7.536 4.615 0.0269 0.5869 0.5010 20394TIP3 OH217755 1.787 6.933 12.829 0.7143 -0.0525 -0.3596 20394TIP3 H117756 1.880 6.929 12.851 0.8068 -1.0516 -0.8246 20394TIP3 H217757 1.742 6.941 12.913 1.2262 0.5803 -0.1415 20395TIP3 OH217758 11.571 0.666 8.621 -0.4434 -0.3259 0.8296 20395TIP3 H117759 11.548 0.730 8.689 -1.1536 0.9863 -0.5986 20395TIP3 H217760 11.665 0.651 8.635 -0.1451 1.3894 0.9243 20396TIP3 OH217761 4.107 4.735 2.488 -0.3906 -0.4313 0.1797 20396TIP3 H117762 4.018 4.699 2.480 -0.4611 0.0213 -1.2569 20396TIP3 H217763 4.161 4.659 2.510 -1.2439 -0.5639 2.0396 20397TIP3 OH217764 10.709 1.902 2.005 -0.4641 -0.5113 0.5619 20397TIP3 H117765 10.646 1.939 1.943 0.4301 -0.4823 -0.3625 20397TIP3 H217766 10.776 1.861 1.949 -0.2918 -1.5950 1.5305 20398TIP3 OH217767 9.215 6.629 12.088 0.1218 0.1609 0.3302 20398TIP3 H117768 9.187 6.624 11.996 -2.0312 1.0528 0.8589 20398TIP3 H217769 9.232 6.538 12.113 -0.5137 -0.2368 -0.6151 20399TIP3 OH217770 6.483 5.791 10.927 0.0302 0.4606 -0.4752 20399TIP3 H117771 6.442 5.705 10.913 1.7033 -0.4600 -0.0529 20399TIP3 H217772 6.410 5.852 10.930 -1.3822 -1.1813 0.9347 20400TIP3 OH217773 1.108 4.448 9.621 -0.2300 0.2623 0.5791 20400TIP3 H117774 1.203 4.445 9.632 0.2271 2.3312 -1.7924 20400TIP3 H217775 1.082 4.356 9.612 1.3525 -0.4183 2.2870 20401TIP3 OH217776 7.581 0.205 3.917 -0.3838 0.0653 0.1019 20401TIP3 H117777 7.650 0.248 3.968 -1.2385 0.7140 0.7492 20401TIP3 H217778 7.576 0.255 3.836 1.3835 -1.3256 -0.9310 20402TIP3 OH217779 4.809 2.428 12.263 0.0303 0.6951 -0.2445 20402TIP3 H117780 4.760 2.346 12.265 -0.2680 0.8894 0.5626 20402TIP3 H217781 4.794 2.462 12.174 -1.4398 0.8201 0.0301 20403TIP3 OH217782 4.711 2.815 8.824 0.3559 0.4690 0.1175 20403TIP3 H117783 4.677 2.901 8.797 -1.5048 -0.1601 0.3106 20403TIP3 H217784 4.798 2.810 8.785 0.5387 2.4723 0.1795 20404TIP3 OH217785 9.543 2.513 2.678 0.0561 0.3306 0.3772 20404TIP3 H117786 9.571 2.575 2.745 2.2860 0.0093 -0.1702 20404TIP3 H217787 9.602 2.529 2.604 0.3056 -1.9976 -0.0148 20405TIP3 OH217788 4.509 3.345 10.480 0.0885 0.2926 0.4007 20405TIP3 H117789 4.457 3.425 10.490 1.4159 1.0876 1.1360 20405TIP3 H217790 4.444 3.277 10.464 -1.0306 1.6669 -1.4357 20406TIP3 OH217791 1.709 5.555 0.646 0.2220 0.3377 0.1866 20406TIP3 H117792 1.770 5.509 0.588 0.0395 1.0793 -0.6094 20406TIP3 H217793 1.633 5.574 0.591 -0.8623 -0.7575 1.2117 20407TIP3 OH217794 5.604 0.406 12.369 -0.7319 0.0997 0.5374 20407TIP3 H117795 5.544 0.435 12.437 -1.0551 1.5067 -0.3114 20407TIP3 H217796 5.615 0.482 12.312 -1.7090 -1.4584 -1.8932 20408TIP3 OH217797 6.794 4.792 0.019 0.1301 -0.3671 -0.3519 20408TIP3 H117798 6.716 4.737 0.020 -0.3231 0.2574 0.6139 20408TIP3 H217799 6.863 4.737 0.054 -0.1693 -0.5452 -0.0282 20409TIP3 OH217800 3.450 0.597 2.054 0.1071 -0.1697 -0.0922 20409TIP3 H117801 3.428 0.504 2.053 -1.9760 0.2771 -0.3885 20409TIP3 H217802 3.501 0.608 2.134 2.1084 -1.8749 -1.0317 20410TIP3 OH217803 5.598 10.282 2.419 -0.0095 0.1942 -0.1751 20410TIP3 H117804 5.517 10.234 2.398 1.4250 -1.9954 -1.1490 20410TIP3 H217805 5.629 10.314 2.334 -1.1300 3.3515 0.5072 20411TIP3 OH217806 10.603 4.045 13.438 -0.3942 0.4015 0.1994 20411TIP3 H117807 10.560 4.058 13.523 -4.5273 -1.8274 -1.2708 20411TIP3 H217808 10.537 4.072 13.374 1.4261 -0.7779 -2.3389 20412TIP3 OH217809 8.231 10.308 9.142 0.1189 -0.1598 -0.5061 20412TIP3 H117810 8.226 10.377 9.075 2.2689 -0.5032 -1.0819 20412TIP3 H217811 8.140 10.277 9.150 -0.7118 1.9134 -1.0613 20413TIP3 OH217812 3.008 1.258 0.879 0.5522 -0.4292 0.1489 20413TIP3 H117813 2.951 1.331 0.855 -0.9650 -1.0660 1.5896 20413TIP3 H217814 2.993 1.192 0.811 -0.8162 -0.7665 0.7542 20414TIP3 OH217815 9.749 4.600 12.364 0.4754 0.3914 -0.2103 20414TIP3 H117816 9.685 4.556 12.420 0.4563 1.0568 0.3061 20414TIP3 H217817 9.701 4.620 12.284 0.2755 0.1304 -0.1569 20415TIP3 OH217818 8.936 0.083 12.033 -0.5789 0.1042 0.4215 20415TIP3 H117819 8.891 0.116 12.111 -2.2445 -1.6962 0.3049 20415TIP3 H217820 8.865 0.057 11.974 0.6399 -0.4542 -0.8639 20416TIP3 OH217821 2.701 1.126 0.890 0.1202 0.4370 -0.1081 20416TIP3 H117822 2.734 1.195 0.947 -2.4346 0.6837 1.2346 20416TIP3 H217823 2.607 1.144 0.882 -0.0049 -0.7737 -2.7886 20417TIP3 OH217824 9.726 4.573 0.049 0.2559 -0.0180 0.4262 20417TIP3 H117825 9.815 4.567 0.014 0.3645 -1.2322 0.8810 20417TIP3 H217826 9.739 4.589 0.143 -0.0147 -0.2922 0.5094 20418TIP3 OH217827 4.516 6.000 0.424 -0.2660 0.1896 -0.3461 20418TIP3 H117828 4.586 6.061 0.402 -1.5712 2.2945 0.9427 20418TIP3 H217829 4.543 5.960 0.506 -0.4478 0.8772 0.0627 20419TIP3 OH217830 3.599 10.445 2.573 0.7883 -0.2297 -0.5366 20419TIP3 H117831 3.612 10.448 2.668 -1.1591 0.8369 -0.2398 20419TIP3 H217832 3.655 10.515 2.539 -1.3910 2.1047 0.3257 20420TIP3 OH217833 10.750 8.515 2.604 0.3146 0.5031 -0.3448 20420TIP3 H117834 10.736 8.486 2.514 0.7084 0.7959 -0.5066 20420TIP3 H217835 10.786 8.439 2.649 0.0913 0.3481 -0.4280 20421TIP3 OH217836 7.259 2.853 0.748 -0.2098 -0.5419 -0.2691 20421TIP3 H117837 7.285 2.807 0.668 -1.4449 -0.7570 -0.5669 20421TIP3 H217838 7.326 2.921 0.759 0.7693 -1.4145 -0.6812 20422TIP3 OH217839 6.985 8.556 2.908 -0.8654 0.2822 0.1665 20422TIP3 H117840 6.950 8.645 2.909 -0.0773 0.6031 -0.0380 20422TIP3 H217841 7.069 8.563 2.862 -0.1058 -0.3068 1.3848 20423TIP3 OH217842 1.967 5.262 2.650 0.2750 -0.2465 -0.2458 20423TIP3 H117843 1.893 5.305 2.695 0.5974 -0.9888 1.0348 20423TIP3 H217844 1.957 5.170 2.671 1.8334 -0.2999 0.3421 20424TIP3 OH217845 5.967 1.490 13.258 0.2418 -0.2826 -0.2102 20424TIP3 H117846 5.909 1.415 13.272 -1.0868 0.2837 -2.1753 20424TIP3 H217847 5.952 1.547 13.332 1.7967 -2.1895 1.7092 20425TIP3 OH217848 2.033 5.807 9.437 -0.1924 -0.6801 -0.1064 20425TIP3 H117849 1.968 5.826 9.369 -1.1578 -1.2753 0.6184 20425TIP3 H217850 1.985 5.819 9.520 0.3049 -2.1676 0.4328 20426TIP3 OH217851 0.941 9.151 0.809 -0.4253 -0.8990 -0.0424 20426TIP3 H117852 0.962 9.057 0.805 0.6951 -0.7621 1.5713 20426TIP3 H217853 1.027 9.194 0.813 -0.9430 0.1622 -0.0538 20427TIP3 OH217854 6.922 5.363 2.414 -0.0462 0.2748 -0.4115 20427TIP3 H117855 7.011 5.356 2.380 -0.0592 0.3673 -0.4667 20427TIP3 H217856 6.893 5.451 2.387 0.3957 0.8559 0.9493 20428TIP3 OH217857 10.658 11.566 9.409 -0.2046 0.0972 -0.2215 20428TIP3 H117858 10.702 11.633 9.461 -1.3409 0.8524 -0.2086 20428TIP3 H217859 10.728 11.529 9.355 0.4061 1.5156 -0.4606 20429TIP3 OH217860 3.843 2.743 2.111 0.8866 0.3555 0.2414 20429TIP3 H117861 3.903 2.756 2.038 0.4304 0.8197 -0.0659 20429TIP3 H217862 3.757 2.732 2.070 0.9159 -1.4934 0.6164 20430TIP3 OH217863 0.812 4.074 1.606 -0.0499 -0.2891 0.1030 20430TIP3 H117864 0.873 4.085 1.533 0.9232 -1.6921 0.6549 20430TIP3 H217865 0.782 3.984 1.600 -2.7774 0.5595 -0.6173 20431TIP3 OH217866 5.927 5.081 0.244 -0.0804 0.6292 0.4284 20431TIP3 H117867 5.889 5.154 0.194 -1.8861 0.0658 0.8872 20431TIP3 H217868 5.866 5.009 0.231 -0.7240 0.4910 3.4642 20432TIP3 OH217869 5.103 6.733 3.230 0.1703 -0.3227 0.4518 20432TIP3 H117870 5.020 6.739 3.276 0.9374 0.8665 1.7940 20432TIP3 H217871 5.082 6.756 3.139 -0.9440 0.0197 0.7798 20433TIP3 OH217872 9.230 10.386 0.465 -0.1101 -0.7071 -0.9537 20433TIP3 H117873 9.279 10.410 0.544 -0.7347 -0.1551 -0.7222 20433TIP3 H217874 9.242 10.291 0.458 -0.2571 -0.8048 -0.0470 20434TIP3 OH217875 10.438 5.816 11.775 0.3129 -0.0061 0.4690 20434TIP3 H117876 10.398 5.729 11.786 0.2357 -0.6346 -3.2028 20434TIP3 H217877 10.531 5.798 11.760 1.1578 1.0188 3.7032 20435TIP3 OH217878 9.601 3.063 1.273 0.2897 -0.2400 -0.3784 20435TIP3 H117879 9.603 3.158 1.288 -0.8587 -0.0202 -1.4509 20435TIP3 H217880 9.685 3.032 1.306 0.3858 1.0476 0.6537 20436TIP3 OH217881 0.962 5.828 4.082 -0.2117 0.0228 -0.4048 20436TIP3 H117882 1.011 5.901 4.044 -0.0625 0.2393 0.1911 20436TIP3 H217883 0.875 5.864 4.098 -0.5274 -0.3163 -1.3190 20437TIP3 OH217884 11.008 10.829 4.184 -0.3401 -0.1141 0.1655 20437TIP3 H117885 11.086 10.801 4.137 -0.9861 -0.4278 -0.7560 20437TIP3 H217886 10.989 10.916 4.149 0.6380 0.7682 1.7302 20438TIP3 OH217887 9.982 2.093 9.777 -0.4275 0.0547 -0.5627 20438TIP3 H117888 9.955 2.002 9.784 1.9347 -0.6415 0.5344 20438TIP3 H217889 9.917 2.133 9.720 -2.9241 -1.7084 0.8226 20439TIP3 OH217890 3.163 5.818 12.266 0.0601 -0.0111 -0.6833 20439TIP3 H117891 3.220 5.863 12.329 -1.3373 -1.2763 1.6230 20439TIP3 H217892 3.213 5.817 12.185 2.0719 1.5012 0.4371 20440TIP3 OH217893 9.561 5.348 13.587 0.0315 -0.1017 0.6826 20440TIP3 H117894 9.578 5.337 13.494 -0.0166 0.7568 0.5666 20440TIP3 H217895 9.587 5.264 13.626 -0.2249 -0.5712 -0.1297 20441TIP3 OH217896 4.924 3.921 9.519 0.1893 -0.0606 -0.0382 20441TIP3 H117897 4.952 3.870 9.594 0.5104 0.0606 -0.0745 20441TIP3 H217898 4.955 4.010 9.537 1.0732 -0.2173 -0.7333 20442TIP3 OH217899 2.556 8.942 12.244 0.1866 0.1723 0.5727 20442TIP3 H117900 2.472 8.925 12.288 0.5987 -1.3228 0.8471 20442TIP3 H217901 2.544 9.027 12.202 -2.4574 -1.1681 -1.7103 20443TIP3 OH217902 4.336 4.385 1.509 0.3320 0.1116 0.6304 20443TIP3 H117903 4.294 4.463 1.546 1.5413 1.0875 0.0083 20443TIP3 H217904 4.405 4.363 1.572 2.1158 1.5237 -0.6869 20444TIP3 OH217905 9.834 3.015 11.659 0.4296 -0.0187 0.3228 20444TIP3 H117906 9.903 3.079 11.680 0.9440 -0.4621 -0.0079 20444TIP3 H217907 9.845 2.997 11.566 -1.3186 1.2994 -0.1859 20445TIP3 OH217908 1.368 8.283 12.999 -0.2345 0.4342 0.5277 20445TIP3 H117909 1.433 8.262 12.933 -0.4686 -0.0563 0.4466 20445TIP3 H217910 1.301 8.334 12.952 -0.1394 0.5422 0.5086 20446TIP3 OH217911 2.403 2.255 2.607 0.4029 -0.1653 0.3421 20446TIP3 H117912 2.437 2.334 2.650 0.2174 0.0599 0.0859 20446TIP3 H217913 2.444 2.182 2.654 1.8274 0.0971 -0.4163 20447TIP3 OH217914 8.132 11.176 11.474 -0.4331 0.1212 0.0388 20447TIP3 H117915 8.158 11.234 11.402 -1.7677 1.0681 0.2810 20447TIP3 H217916 8.044 11.148 11.451 -1.2386 1.1507 1.6988 20448TIP3 OH217917 2.938 1.393 11.565 -0.3509 -0.8101 -0.3374 20448TIP3 H117918 2.849 1.376 11.597 0.4384 -1.9551 1.4427 20448TIP3 H217919 2.945 1.341 11.485 -1.8245 0.7093 -1.5033 20449TIP3 OH217920 1.778 2.156 9.598 0.1289 -0.3335 -0.6022 20449TIP3 H117921 1.849 2.187 9.542 0.2535 0.2692 -0.1120 20449TIP3 H217922 1.748 2.076 9.555 1.2165 -0.6931 -0.7152 20450TIP3 OH217923 1.173 9.999 4.090 -0.3681 -0.2101 -0.0516 20450TIP3 H117924 1.222 9.917 4.098 -1.0482 -0.6380 -0.1787 20450TIP3 H217925 1.108 9.981 4.022 0.5814 1.0001 -1.3225 20451TIP3 OH217926 3.814 7.404 9.332 -0.5891 -0.2559 0.3288 20451TIP3 H117927 3.730 7.445 9.310 -0.7353 -0.5241 0.3914 20451TIP3 H217928 3.791 7.320 9.370 -0.2581 -0.7699 -0.5798 20452TIP3 OH217929 11.134 10.036 10.670 0.1109 0.1178 0.0857 20452TIP3 H117930 11.215 10.010 10.624 0.0552 1.5296 -0.9104 20452TIP3 H217931 11.081 9.956 10.673 0.8566 -0.4360 -0.7649 20453TIP3 OH217932 7.663 11.589 11.008 -0.1665 -0.6880 0.2611 20453TIP3 H117933 7.585 11.615 11.056 -0.0888 2.5478 -1.0608 20453TIP3 H217934 7.632 11.525 10.944 -2.1839 1.5305 -1.1817 20454TIP3 OH217935 6.053 2.149 0.801 0.8011 -0.0324 0.8179 20454TIP3 H117936 6.069 2.054 0.801 -0.2668 -0.2526 -0.6008 20454TIP3 H217937 6.058 2.174 0.708 -1.4067 0.8218 0.8548 20455TIP3 OH217938 3.788 5.245 10.268 0.0373 -0.6014 -0.0718 20455TIP3 H117939 3.782 5.269 10.360 0.1087 -2.2120 0.3906 20455TIP3 H217940 3.712 5.286 10.227 -0.5272 -0.6528 0.8997 20456TIP3 OH217941 8.797 4.100 1.991 -0.3003 -0.0052 0.2385 20456TIP3 H117942 8.810 4.039 2.064 0.4289 0.9191 0.8939 20456TIP3 H217943 8.880 4.098 1.943 -0.2208 0.5797 0.3467 20457TIP3 OH217944 7.752 7.299 1.438 0.5530 -0.8231 -0.2104 20457TIP3 H117945 7.839 7.272 1.408 0.8854 -0.8008 0.7194 20457TIP3 H217946 7.710 7.219 1.467 0.9150 -0.6110 0.9589 20458TIP3 OH217947 6.630 3.888 1.797 0.0665 -0.1812 -0.3890 20458TIP3 H117948 6.666 3.800 1.786 4.1010 0.9735 1.8006 20458TIP3 H217949 6.684 3.944 1.741 0.1812 1.3586 1.1693 20459TIP3 OH217950 1.855 4.593 1.755 0.4110 0.5322 -0.0760 20459TIP3 H117951 1.864 4.686 1.735 1.9884 -0.1367 -3.0309 20459TIP3 H217952 1.793 4.560 1.690 -1.3850 -0.2865 1.9313 20460TIP3 OH217953 7.480 7.096 11.410 -0.7276 -0.4268 -0.3748 20460TIP3 H117954 7.455 7.004 11.417 -0.7942 -0.5010 -1.3948 20460TIP3 H217955 7.460 7.120 11.319 -0.5734 0.5533 -0.1679 20461TIP3 OH217956 3.367 3.160 11.518 -0.4501 0.7359 0.2691 20461TIP3 H117957 3.379 3.067 11.535 1.0575 0.9959 0.8058 20461TIP3 H217958 3.282 3.166 11.475 -0.7012 -0.8488 0.4837 20462TIP3 OH217959 0.252 4.685 3.958 -0.3627 0.1287 -0.1954 20462TIP3 H117960 0.192 4.616 3.931 -0.0545 0.6411 -2.4719 20462TIP3 H217961 0.338 4.642 3.960 -0.3075 0.2076 -0.6558 20463TIP3 OH217962 9.856 4.699 2.713 -0.4846 -0.2616 0.3161 20463TIP3 H117963 9.929 4.754 2.685 -0.7768 -0.1772 -0.2866 20463TIP3 H217964 9.877 4.677 2.804 -0.2816 0.7095 0.5237 20464TIP3 OH217965 9.171 1.001 8.974 1.0890 -0.2660 -0.1341 20464TIP3 H117966 9.130 0.915 8.989 0.8482 -0.2959 -0.9326 20464TIP3 H217967 9.262 0.988 8.999 0.3478 0.2575 3.3742 20465TIP3 OH217968 7.116 3.137 10.550 -0.7026 -0.2579 -0.6544 20465TIP3 H117969 7.211 3.128 10.544 -0.6318 0.0890 -0.0881 20465TIP3 H217970 7.099 3.154 10.642 -1.5198 -2.5810 -0.3164 20466TIP3 OH217971 6.496 11.035 3.780 -0.1707 0.3209 0.4210 20466TIP3 H117972 6.454 11.042 3.694 -0.0799 0.7595 0.4095 20466TIP3 H217973 6.521 10.943 3.787 -1.2667 0.0116 0.4852 20467TIP3 OH217974 0.873 1.412 12.411 0.3105 -0.2715 0.3354 20467TIP3 H117975 0.965 1.434 12.425 0.1333 -0.3085 1.7652 20467TIP3 H217976 0.825 1.467 12.473 -0.7074 0.2324 -0.8489 20468TIP3 OH217977 0.546 5.274 1.247 -0.5862 0.3135 -0.0933 20468TIP3 H117978 0.492 5.285 1.168 0.8091 2.2230 -0.8762 20468TIP3 H217979 0.592 5.191 1.234 -0.5291 0.5060 -1.2363 20469TIP3 OH217980 6.359 2.483 1.973 0.4341 0.2648 -0.2723 20469TIP3 H117981 6.264 2.499 1.974 -0.0632 -1.9688 -2.0366 20469TIP3 H217982 6.373 2.434 1.892 3.0968 0.3282 0.0780 20470TIP3 OH217983 4.952 7.353 4.243 -0.0400 0.1174 -0.3570 20470TIP3 H117984 4.899 7.324 4.168 0.2262 0.1921 -0.5770 20470TIP3 H217985 4.894 7.345 4.318 -0.8580 1.6239 -0.7946 20471TIP3 OH217986 4.856 5.846 9.319 -0.1418 -0.1247 0.0151 20471TIP3 H117987 4.950 5.857 9.304 -0.0122 -0.5821 0.4554 20471TIP3 H217988 4.818 5.840 9.231 0.1060 1.0756 -0.1906 20472TIP3 OH217989 4.687 4.265 1.936 -0.2953 -0.2263 0.1719 20472TIP3 H117990 4.766 4.216 1.962 -0.2904 -1.2712 -1.6420 20472TIP3 H217991 4.700 4.352 1.974 1.3106 -0.6336 0.6650 20473TIP3 OH217992 1.644 1.311 1.114 -0.0236 -0.3660 0.0588 20473TIP3 H117993 1.599 1.348 1.190 -1.8981 -0.0936 -1.1043 20473TIP3 H217994 1.680 1.228 1.145 -0.3896 -0.0653 1.3348 20474TIP3 OH217995 7.438 10.460 3.274 -0.6086 -0.3621 0.2663 20474TIP3 H117996 7.523 10.484 3.238 -0.0814 -1.0501 1.0112 20474TIP3 H217997 7.374 10.498 3.214 0.2000 1.2964 0.4205 20475TIP3 OH217998 0.380 0.242 1.651 -0.6762 -0.1920 0.1560 20475TIP3 H117999 0.342 0.329 1.665 0.8208 0.4773 0.1559 20475TIP3 H218000 0.389 0.206 1.739 -0.6025 -0.0464 0.2085 20476TIP3 OH218001 7.192 4.349 0.901 0.2784 -0.0224 0.0158 20476TIP3 H118002 7.152 4.262 0.896 1.6198 -0.7157 0.7786 20476TIP3 H218003 7.246 4.346 0.980 0.6848 1.3683 -0.1800 20477TIP3 OH218004 6.518 10.340 4.502 -0.4354 -0.1044 -0.1184 20477TIP3 H118005 6.537 10.395 4.578 -1.7310 1.0418 -0.5818 20477TIP3 H218006 6.487 10.258 4.538 0.6966 -0.2449 0.5829 20478TIP3 OH218007 6.300 1.513 3.787 0.1321 -0.6222 0.9036 20478TIP3 H118008 6.300 1.418 3.803 -0.5988 -0.6970 0.4914 20478TIP3 H218009 6.265 1.523 3.698 -0.9843 0.0934 1.3918 20479TIP3 OH218010 5.151 4.130 11.490 0.1434 -0.1811 -0.2065 20479TIP3 H118011 5.110 4.154 11.574 -0.9874 0.6403 -0.9605 20479TIP3 H218012 5.191 4.211 11.459 0.4566 -0.4538 -0.5139 20480TIP3 OH218013 6.341 10.119 13.359 0.5767 0.2586 -0.0104 20480TIP3 H118014 6.383 10.086 13.280 1.5566 0.9884 0.1962 20480TIP3 H218015 6.365 10.057 13.428 1.5245 0.8003 0.1557 20481TIP3 OH218016 8.362 1.818 3.394 -0.0448 -0.0407 -0.4515 20481TIP3 H118017 8.369 1.900 3.444 -0.4753 1.1977 -2.3154 20481TIP3 H218018 8.278 1.824 3.350 0.8422 -0.4636 -2.2971 20482TIP3 OH218019 1.327 9.430 2.148 -0.0413 -0.7553 -0.3284 20482TIP3 H118020 1.252 9.424 2.089 0.8208 0.5980 -1.6509 20482TIP3 H218021 1.289 9.438 2.235 -1.4331 -0.0739 -0.9758 20483TIP3 OH218022 3.454 7.092 13.481 0.5074 -0.1873 -0.2229 20483TIP3 H118023 3.378 7.036 13.500 -0.2356 0.8957 0.0992 20483TIP3 H218024 3.420 7.158 13.420 1.1686 0.3643 -0.0002 20484TIP3 OH218025 0.118 8.626 10.682 -0.5076 -0.2449 0.1798 20484TIP3 H118026 0.055 8.629 10.610 -0.8868 -0.2748 0.5069 20484TIP3 H218027 0.182 8.694 10.660 0.6174 -1.6870 -1.2904 20485TIP3 OH218028 6.487 6.751 1.821 0.5070 0.7594 0.0733 20485TIP3 H118029 6.487 6.733 1.727 0.9590 -1.3341 0.4231 20485TIP3 H218030 6.443 6.676 1.860 -1.0403 2.2906 1.4711 20486TIP3 OH218031 6.892 4.260 12.045 -0.0039 -0.1634 -0.3285 20486TIP3 H118032 6.882 4.169 12.019 1.9442 -0.6873 0.5874 20486TIP3 H218033 6.913 4.257 12.138 -1.0537 1.3185 -0.0026 20487TIP3 OH218034 2.867 9.735 13.567 -0.3286 -0.6266 -0.0526 20487TIP3 H118035 2.828 9.674 13.505 0.0956 -0.5133 -0.4417 20487TIP3 H218036 2.882 9.814 13.515 0.4745 -0.6942 0.0689 20488TIP3 OH218037 9.458 2.442 0.618 -0.2427 -0.7675 0.4851 20488TIP3 H118038 9.393 2.469 0.683 0.3392 -0.9024 1.1348 20488TIP3 H218039 9.541 2.479 0.650 -0.2767 1.0048 -1.3092 20489TIP3 OH218040 1.477 7.202 9.107 0.9834 -0.1274 0.3168 20489TIP3 H118041 1.567 7.169 9.102 1.1296 0.3928 -0.6897 20489TIP3 H218042 1.466 7.255 9.029 -0.2670 -0.3130 0.3403 20490TIP3 OH218043 0.017 2.424 13.397 -0.3954 0.6301 0.2945 20490TIP3 H118044 0.066 2.353 13.355 -1.6379 0.0405 -0.2077 20490TIP3 H218045 0.019 2.403 13.490 -0.5302 0.0821 0.1765 20491TIP3 OH218046 10.524 4.607 0.463 -0.1205 0.0567 0.1646 20491TIP3 H118047 10.430 4.623 0.474 -0.2090 -0.2805 -0.0713 20491TIP3 H218048 10.558 4.595 0.552 -0.0109 1.7375 0.3702 20492TIP3 OH218049 7.789 4.883 4.281 -0.3308 -0.2426 0.6460 20492TIP3 H118050 7.790 4.848 4.193 1.1052 -1.2982 1.0469 20492TIP3 H218051 7.819 4.974 4.271 1.5792 -0.8762 0.2128 20493TIP3 OH218052 3.665 3.414 1.814 0.0916 0.7363 0.4711 20493TIP3 H118053 3.602 3.477 1.850 -0.0460 1.9146 -1.6643 20493TIP3 H218054 3.701 3.458 1.736 1.2231 -1.1825 -0.1512 20494TIP3 OH218055 6.813 8.486 12.332 0.0727 -0.0561 -0.0378 20494TIP3 H118056 6.863 8.485 12.250 -1.5670 1.1499 -1.1165 20494TIP3 H218057 6.723 8.470 12.305 -0.2475 -1.7280 1.8140 20495TIP3 OH218058 7.720 6.727 2.194 -0.3068 -0.4202 -0.5762 20495TIP3 H118059 7.747 6.671 2.122 2.1077 3.4678 -3.0288 20495TIP3 H218060 7.774 6.698 2.268 -0.8735 -2.7190 -0.9781 20496TIP3 OH218061 2.859 2.452 2.581 0.1752 -0.3009 -0.2259 20496TIP3 H118062 2.905 2.369 2.569 -2.5153 -1.7753 -1.3916 20496TIP3 H218063 2.782 2.445 2.525 -2.1551 1.3917 2.4654 20497TIP3 OH218064 7.493 10.292 1.053 0.1345 -0.0262 0.5489 20497TIP3 H118065 7.448 10.210 1.072 -0.7636 -0.0242 -1.2710 20497TIP3 H218066 7.504 10.334 1.138 0.2737 -1.8392 1.4771 20498TIP3 OH218067 7.398 2.797 4.310 0.1969 0.4002 0.2478 20498TIP3 H118068 7.469 2.860 4.312 0.1229 0.4946 -0.0923 20498TIP3 H218069 7.399 2.757 4.397 -0.3430 1.5268 0.7975 20499TIP3 OH218070 0.391 4.965 11.750 0.8227 -0.4622 0.0354 20499TIP3 H118071 0.450 5.012 11.691 2.2877 -1.4813 0.6227 20499TIP3 H218072 0.445 4.944 11.826 -0.5621 -0.6642 1.0106 20500TIP3 OH218073 9.913 4.266 1.027 0.1426 0.5427 0.3231 20500TIP3 H118074 9.845 4.309 1.080 0.4774 1.7657 -0.1968 20500TIP3 H218075 9.981 4.244 1.090 -0.4506 -0.1146 0.7505 20501TIP3 OH218076 2.087 11.027 4.703 -0.1123 -0.7790 -0.4018 20501TIP3 H118077 2.105 11.041 4.796 -0.8747 -1.4947 -0.1360 20501TIP3 H218078 1.992 11.018 4.698 0.0040 -1.7438 -1.1015 20502TIP3 OH218079 9.983 1.714 10.048 0.2230 0.4768 0.1515 20502TIP3 H118080 10.035 1.640 10.015 0.2374 0.3895 0.3694 20502TIP3 H218081 9.959 1.688 10.137 0.8190 1.0377 0.4866 20503TIP3 OH218082 9.817 10.770 9.237 0.4587 0.2696 0.3910 20503TIP3 H118083 9.735 10.814 9.256 0.5414 0.4258 0.3903 20503TIP3 H218084 9.811 10.746 9.144 0.2664 -0.0402 0.4835 20504TIP3 OH218085 9.232 1.702 1.535 -0.6441 -0.1494 -0.1175 20504TIP3 H118086 9.251 1.740 1.449 2.2773 -0.9094 0.0894 20504TIP3 H218087 9.318 1.689 1.575 -1.7585 -2.4637 1.7669 20505TIP3 OH218088 9.015 0.282 1.412 0.7047 0.6700 0.3884 20505TIP3 H118089 9.049 0.211 1.358 -0.5204 0.4475 -0.1035 20505TIP3 H218090 8.920 0.272 1.409 0.5863 0.2473 3.1234 20506TIP3 OH218091 3.463 4.582 9.049 0.0533 0.3872 0.2442 20506TIP3 H118092 3.516 4.570 8.970 0.5398 -0.2226 0.6595 20506TIP3 H218093 3.445 4.676 9.051 -0.1285 0.3835 -0.6970 20507TIP3 OH218094 5.774 0.055 1.848 0.0772 -0.0085 -0.3809 20507TIP3 H118095 5.763 0.010 1.764 -0.4204 0.7909 -0.7587 20507TIP3 H218096 5.778 -0.015 1.913 0.1621 -0.6234 -1.0408 20508TIP3 OH218097 5.601 3.062 10.798 0.8921 -0.0003 0.2673 20508TIP3 H118098 5.547 3.088 10.724 0.6530 -1.0271 0.0607 20508TIP3 H218099 5.689 3.092 10.776 0.4164 1.8019 0.6644 20509TIP3 OH218100 5.297 2.374 9.144 -0.1578 -0.1672 0.2452 20509TIP3 H118101 5.206 2.344 9.151 -0.5642 0.6177 -1.2189 20509TIP3 H218102 5.350 2.298 9.167 -1.1818 -0.9147 0.2025 20510TIP3 OH218103 8.380 11.275 0.851 0.7669 -0.2341 -0.1778 20510TIP3 H118104 8.351 11.275 0.942 -0.2908 0.1418 -0.4945 20510TIP3 H218105 8.299 11.265 0.800 1.4090 -1.2386 -1.0610 20511TIP3 OH218106 7.932 4.668 8.836 0.2771 0.7295 -0.4702 20511TIP3 H118107 7.854 4.642 8.786 -0.3502 0.9221 0.3738 20511TIP3 H218108 7.981 4.725 8.777 -0.3703 0.8323 -0.9165 20512TIP3 OH218109 8.066 5.456 1.732 -0.0380 0.2011 -0.3265 20512TIP3 H118110 8.100 5.421 1.649 1.2094 -0.3294 0.3835 20512TIP3 H218111 8.137 5.512 1.764 0.0691 -0.6922 1.0488 20513TIP3 OH218112 2.640 8.024 4.318 -0.3351 0.0061 0.0258 20513TIP3 H118113 2.680 8.059 4.239 -0.3502 -0.8209 -0.3552 20513TIP3 H218114 2.604 8.101 4.363 0.2434 0.5537 -0.4379 20514TIP3 OH218115 2.332 3.187 13.581 -0.2752 -0.2940 0.3232 20514TIP3 H118116 2.344 3.106 13.631 2.6143 1.4299 2.7003 20514TIP3 H218117 2.381 3.172 13.500 0.7958 -0.7283 1.0330 20515TIP3 OH218118 6.400 9.719 12.791 -0.6581 0.5160 0.3581 20515TIP3 H118119 6.332 9.786 12.779 -0.6217 0.4416 -0.3046 20515TIP3 H218120 6.479 9.760 12.757 -0.8658 -0.2731 -1.1850 20516TIP3 OH218121 9.873 4.841 0.207 0.3335 0.0517 -0.2632 20516TIP3 H118122 9.916 4.836 0.293 -2.1613 2.8221 1.3086 20516TIP3 H218123 9.945 4.856 0.146 2.1435 -1.4994 1.3087 20517TIP3 OH218124 3.321 9.411 12.307 0.4674 0.3314 -0.5185 20517TIP3 H118125 3.364 9.403 12.222 1.2320 1.0922 -0.2251 20517TIP3 H218126 3.294 9.503 12.311 -0.5250 0.0460 -0.3745 20518TIP3 OH218127 11.586 4.884 10.807 -0.5385 0.3528 -0.3323 20518TIP3 H118128 11.668 4.838 10.824 -0.0842 1.6887 1.3026 20518TIP3 H218129 11.583 4.893 10.711 0.6688 -0.6657 -0.4827 20519TIP3 OH218130 11.064 8.591 2.092 0.1492 0.6017 0.0514 20519TIP3 H118131 10.984 8.539 2.085 1.1108 -1.0518 0.9838 20519TIP3 H218132 11.033 8.678 2.118 -1.3636 0.1100 -0.0106 20520TIP3 OH218133 3.193 9.519 0.826 -0.0294 0.2237 -0.3133 20520TIP3 H118134 3.201 9.468 0.907 -0.3218 1.0183 0.2308 20520TIP3 H218135 3.259 9.588 0.835 -0.9736 1.1294 -0.1222 20521TIP3 OH218136 5.035 1.278 1.386 0.7549 0.0420 0.2504 20521TIP3 H118137 5.044 1.314 1.298 1.9193 -2.1653 -0.6036 20521TIP3 H218138 5.105 1.212 1.393 0.2759 -0.3193 2.5805 20522TIP3 OH218139 6.845 1.548 11.844 0.7069 -0.4005 -0.3114 20522TIP3 H118140 6.821 1.463 11.879 0.5814 -0.1292 0.2709 20522TIP3 H218141 6.779 1.567 11.778 0.2342 -0.3719 0.1619 20523TIP3 OH218142 1.718 6.866 2.536 -0.4233 -0.5201 -0.5844 20523TIP3 H118143 1.727 6.946 2.587 -0.1302 -0.8400 -0.1285 20523TIP3 H218144 1.754 6.888 2.450 -1.2603 0.1299 -0.7866 20524TIP3 OH218145 3.328 10.434 12.868 -0.1221 0.0945 -0.0938 20524TIP3 H118146 3.417 10.459 12.841 0.1365 -1.1850 -0.5190 20524TIP3 H218147 3.311 10.488 12.946 0.9494 0.5047 -0.1178 20525TIP3 OH218148 5.352 4.848 2.283 -0.3175 -0.1627 0.0835 20525TIP3 H118149 5.403 4.837 2.203 -2.7363 -0.5354 -1.4957 20525TIP3 H218150 5.342 4.943 2.292 -0.8158 -0.1391 -0.6153 20526TIP3 OH218151 4.150 4.483 3.899 -0.3503 -0.1695 0.2992 20526TIP3 H118152 4.208 4.558 3.896 -0.2050 -0.1376 2.5627 20526TIP3 H218153 4.070 4.516 3.941 -0.9022 -0.9124 -0.1343 20527TIP3 OH218154 2.938 1.274 11.304 1.0773 0.5007 0.1573 20527TIP3 H118155 2.901 1.338 11.242 0.2113 -1.4805 -1.5107 20527TIP3 H218156 2.886 1.195 11.290 3.0970 -1.0608 1.0003 20528TIP3 OH218157 7.515 6.048 12.725 0.0184 -0.4308 0.6616 20528TIP3 H118158 7.602 6.056 12.687 -1.0669 0.7750 -1.7348 20528TIP3 H218159 7.508 6.121 12.787 -0.1995 1.1165 -1.1312 20529TIP3 OH218160 9.889 3.798 2.385 -0.3858 -0.0868 0.0858 20529TIP3 H118161 9.851 3.772 2.469 -0.2608 -0.8529 -0.0872 20529TIP3 H218162 9.814 3.808 2.326 -0.3337 -1.6592 -0.2723 20530TIP3 OH218163 5.189 2.021 0.644 0.3588 -0.6957 -0.5250 20530TIP3 H118164 5.184 2.081 0.570 1.6745 1.7088 1.2092 20530TIP3 H218165 5.098 2.007 0.671 0.0590 1.0988 -0.5417 20531TIP3 OH218166 5.149 1.962 11.129 0.2197 -0.7075 0.0269 20531TIP3 H118167 5.200 2.012 11.065 1.8577 -0.1534 1.6912 20531TIP3 H218168 5.083 2.023 11.161 0.8041 -0.2893 0.4463 20532TIP3 OH218169 1.599 0.082 1.308 0.1629 -0.2377 -0.3068 20532TIP3 H118170 1.522 0.035 1.338 -0.2556 0.5067 -0.1935 20532TIP3 H218171 1.655 0.089 1.386 0.3269 -0.7309 -0.3768 20533TIP3 OH218172 2.409 7.473 12.555 -0.2637 -0.2115 -0.2639 20533TIP3 H118173 2.450 7.559 12.542 -1.5199 0.6284 1.0792 20533TIP3 H218174 2.325 7.492 12.595 -2.9545 -1.7376 -4.5205 20534TIP3 OH218175 9.269 4.981 11.144 -0.5223 -0.0375 -0.2825 20534TIP3 H118176 9.356 4.971 11.105 0.1250 3.1862 0.0712 20534TIP3 H218177 9.209 4.983 11.068 -0.2294 -1.3621 -0.5752 20535TIP3 OH218178 6.390 1.339 9.911 0.9816 -0.2432 -0.1133 20535TIP3 H118179 6.336 1.263 9.931 -1.2894 1.1921 -0.4474 20535TIP3 H218180 6.422 1.323 9.822 0.1494 -0.6220 -0.3571 20536TIP3 OH218181 0.545 11.277 11.214 0.6482 -0.6764 0.1539 20536TIP3 H118182 0.478 11.238 11.270 -0.7503 0.3216 -0.7531 20536TIP3 H218183 0.586 11.344 11.269 -0.1814 -0.2248 0.2273 20537TIP3 OH218184 6.462 10.716 0.985 -0.1257 -0.3779 -0.0479 20537TIP3 H118185 6.547 10.674 0.975 0.2453 0.2232 0.4853 20537TIP3 H218186 6.441 10.747 0.897 -0.1758 -1.2262 -0.3435 20538TIP3 OH218187 0.891 1.992 12.124 0.3919 -0.5807 -0.4386 20538TIP3 H118188 0.803 1.959 12.107 0.5676 -1.0828 -0.4007 20538TIP3 H218189 0.879 2.064 12.185 0.1594 -1.9147 1.1464 20539TIP3 OH218190 7.407 9.489 11.891 0.2299 0.3294 0.0786 20539TIP3 H118191 7.500 9.495 11.914 0.0047 1.2771 0.8098 20539TIP3 H218192 7.400 9.535 11.808 0.3466 0.6452 0.2422 20540TIP3 OH218193 8.206 6.028 4.078 0.0852 -0.3491 0.6093 20540TIP3 H118194 8.187 6.067 3.993 2.5544 -2.2911 -0.9644 20540TIP3 H218195 8.236 6.101 4.132 0.2327 0.6320 -0.7624 20541TIP3 OH218196 1.648 0.311 10.345 0.0518 -0.2005 -0.7343 20541TIP3 H118197 1.667 0.326 10.252 -1.1893 1.5864 -0.7498 20541TIP3 H218198 1.702 0.375 10.391 0.1736 -0.6451 -0.2464 20542TIP3 OH218199 9.604 3.889 11.418 -0.5912 -0.6244 -0.2787 20542TIP3 H118200 9.691 3.915 11.389 -0.9269 -0.9762 -1.6802 20542TIP3 H218201 9.614 3.799 11.449 0.1083 0.3032 2.4007 20543TIP3 OH218202 8.777 2.018 10.373 -0.4779 -0.0316 0.4288 20543TIP3 H118203 8.744 1.987 10.289 0.4816 1.3679 -0.5129 20543TIP3 H218204 8.851 1.960 10.393 -0.9281 -0.5867 0.4810 20544TIP3 OH218205 9.042 5.919 3.924 0.6153 0.1105 0.0569 20544TIP3 H118206 8.968 5.897 3.868 1.0837 -1.6430 0.0729 20544TIP3 H218207 9.061 6.010 3.903 1.7003 -0.7894 -3.7889 20545TIP3 OH218208 8.304 3.846 10.109 -0.0687 0.1355 -0.4270 20545TIP3 H118209 8.223 3.799 10.091 -0.5305 0.7422 0.0033 20545TIP3 H218210 8.276 3.937 10.122 0.7744 0.4997 -1.0514 20546TIP3 OH218211 2.957 0.338 5.624 0.0991 -0.6396 0.0982 20546TIP3 H118212 2.905 0.284 5.683 0.4323 -1.1932 -0.1022 20546TIP3 H218213 2.904 0.416 5.608 -0.2942 -0.8133 0.5629 20547TIP3 OH218214 3.476 10.697 4.921 0.1818 -0.4598 -0.2329 20547TIP3 H118215 3.413 10.708 4.851 0.2031 -1.4034 -0.4195 20547TIP3 H218216 3.425 10.662 4.994 0.3972 -0.7649 -0.2262 20548TIP3 OH218217 3.638 7.034 0.756 0.8807 0.5956 0.0097 20548TIP3 H118218 3.690 7.096 0.807 -0.7738 4.0422 -2.1779 20548TIP3 H218219 3.685 7.026 0.673 -0.0286 0.6325 -0.5172 20549TIP3 OH218220 11.455 8.463 0.191 -0.0069 0.2790 -0.2620 20549TIP3 H118221 11.374 8.506 0.161 1.3047 2.7611 -0.4852 20549TIP3 H218222 11.521 8.489 0.127 1.0735 -1.4676 0.0839 20550TIP3 OH218223 2.768 9.230 0.622 -0.0223 0.4001 0.2597 20550TIP3 H118224 2.702 9.299 0.628 0.7807 1.2425 -0.2288 20550TIP3 H218225 2.799 9.218 0.711 -0.0934 0.7625 0.3357 20551TIP3 OH218226 6.434 6.549 12.920 0.1013 -0.2746 0.3470 20551TIP3 H118227 6.339 6.551 12.933 0.0830 0.2507 0.1608 20551TIP3 H218228 6.465 6.633 12.955 0.3626 0.0421 -0.6112 20552TIP3 OH218229 1.231 7.106 9.276 0.1068 -0.0195 -0.4625 20552TIP3 H118230 1.163 7.104 9.209 -0.5569 -2.8425 0.1700 20552TIP3 H218231 1.313 7.091 9.229 -0.4136 -2.5691 -0.6793 20553TIP3 OH218232 7.610 2.169 3.129 0.3896 -0.2197 0.6691 20553TIP3 H118233 7.583 2.131 3.212 -0.6854 -2.8513 -0.7508 20553TIP3 H218234 7.698 2.134 3.113 0.0270 -0.8987 0.0827 20554TIP3 OH218235 0.241 2.295 3.428 0.0741 0.6299 -0.3226 20554TIP3 H118236 0.260 2.365 3.366 -0.3652 2.5552 1.6056 20554TIP3 H218237 0.317 2.294 3.487 0.5178 -1.2077 -0.8446 20555TIP3 OH218238 7.364 7.835 12.418 1.1853 -0.1473 -0.2486 20555TIP3 H118239 7.421 7.909 12.438 0.5612 0.0718 0.8011 20555TIP3 H218240 7.405 7.761 12.463 -0.1625 0.3248 1.9274 20556TIP3 OH218241 6.324 4.794 0.294 -0.0278 0.4064 0.4756 20556TIP3 H118242 6.352 4.857 0.228 -3.0788 0.0279 -1.4275 20556TIP3 H218243 6.262 4.842 0.349 0.4429 -0.0044 1.3974 20557TIP3 OH218244 0.125 3.252 3.188 0.0853 0.1766 0.1647 20557TIP3 H118245 0.188 3.206 3.242 3.4767 4.1285 0.0323 20557TIP3 H218246 0.070 3.300 3.250 1.6410 1.8993 0.2718 20558TIP3 OH218247 7.976 4.685 12.850 0.0546 -0.3401 0.1104 20558TIP3 H118248 7.994 4.602 12.893 -0.5698 0.0764 1.2113 20558TIP3 H218249 7.903 4.723 12.899 -1.8641 -0.6058 -2.3385 20559TIP3 OH218250 10.868 6.686 4.865 -0.3379 0.1037 0.6014 20559TIP3 H118251 10.905 6.628 4.933 0.7610 0.4118 0.2925 20559TIP3 H218252 10.919 6.767 4.872 -0.4631 0.2784 -0.3424 20560TIP3 OH218253 1.316 4.289 4.686 0.4372 0.4994 -0.0031 20560TIP3 H118254 1.300 4.196 4.701 1.7171 0.3326 0.4049 20560TIP3 H218255 1.408 4.302 4.708 -0.2429 2.3165 2.0682 20561TIP3 OH218256 7.168 7.931 4.448 -0.3693 -0.5809 0.6174 20561TIP3 H118257 7.158 7.852 4.501 1.4324 -1.7467 -0.6494 20561TIP3 H218258 7.159 8.004 4.510 0.2081 -1.8364 2.2372 20562TIP3 OH218259 10.512 7.683 3.773 -0.5925 0.1746 -0.1680 20562TIP3 H118260 10.596 7.713 3.808 -1.2493 0.9816 0.7818 20562TIP3 H218261 10.449 7.704 3.841 -1.5327 -0.7147 -0.7321 20563TIP3 OH218262 6.819 2.341 0.652 -0.9014 0.0460 -0.2027 20563TIP3 H118263 6.907 2.377 0.658 1.0063 -4.1509 0.8945 20563TIP3 H218264 6.783 2.350 0.740 -0.1366 -1.2215 0.2653 20564TIP3 OH218265 5.716 3.704 5.011 -0.1932 -0.1201 0.1837 20564TIP3 H118266 5.675 3.722 5.096 -0.9572 1.4591 -0.4950 20564TIP3 H218267 5.687 3.615 4.990 -0.2316 -0.4303 1.4307 20565TIP3 OH218268 4.410 3.154 3.943 -0.6502 0.3603 0.6457 20565TIP3 H118269 4.342 3.094 3.971 -1.9764 1.8628 0.7926 20565TIP3 H218270 4.487 3.099 3.928 -2.0184 -1.4634 -0.0084 20566TIP3 OH218271 3.580 5.096 4.671 0.0481 0.2186 0.2872 20566TIP3 H118272 3.540 5.032 4.613 0.3896 0.3390 -0.0795 20566TIP3 H218273 3.505 5.136 4.717 -0.1875 -0.2040 0.2795 20567TIP3 OH218274 8.285 10.946 1.664 -0.1345 -0.4050 -0.0072 20567TIP3 H118275 8.329 10.916 1.584 0.5621 0.3212 0.0904 20567TIP3 H218276 8.202 10.899 1.664 -0.4628 0.0954 -1.5461 20568TIP3 OH218277 7.961 1.789 10.270 -0.5762 -0.2584 0.3503 20568TIP3 H118278 7.938 1.753 10.185 2.1707 0.4233 -0.7833 20568TIP3 H218279 8.001 1.716 10.318 0.1454 -0.0488 0.0808 20569TIP3 OH218280 4.703 9.150 0.921 -0.0899 0.8713 -0.0730 20569TIP3 H118281 4.637 9.211 0.954 -1.0289 0.3073 -0.8538 20569TIP3 H218282 4.654 9.071 0.899 1.1111 -0.2039 0.9584 20570TIP3 OH218283 6.072 7.693 0.616 -0.0051 -0.0871 -0.0817 20570TIP3 H118284 6.014 7.741 0.558 -0.7336 0.5485 1.1283 20570TIP3 H218285 6.154 7.743 0.616 -0.1444 0.1387 -0.2386 20571TIP3 OH218286 6.499 3.561 2.982 0.0540 0.1108 -0.1251 20571TIP3 H118287 6.433 3.543 2.915 0.7341 -1.4858 -0.4057 20571TIP3 H218288 6.515 3.477 3.024 0.6436 0.8165 1.1346 20572TIP3 OH218289 9.101 5.445 10.595 0.2595 -0.5149 -0.3675 20572TIP3 H118290 9.164 5.398 10.540 -0.0196 1.3499 -2.4263 20572TIP3 H218291 9.114 5.537 10.572 -3.2632 -0.0550 -0.9841 20573TIP3 OH218292 4.098 0.325 1.600 0.1536 0.4258 0.1224 20573TIP3 H118293 4.173 0.374 1.632 0.2454 -0.2357 0.9224 20573TIP3 H218294 4.124 0.297 1.512 0.4856 0.9651 0.0442 20574TIP3 OH218295 10.734 11.262 3.437 -0.3113 0.2781 0.0936 20574TIP3 H118296 10.825 11.234 3.426 -0.9950 -2.9687 1.5865 20574TIP3 H218297 10.710 11.300 3.352 1.0780 -3.1538 -2.0360 20575TIP3 OH218298 8.362 7.154 9.116 0.7091 -0.1321 -0.9820 20575TIP3 H118299 8.412 7.181 9.039 0.8135 -0.0180 -0.8743 20575TIP3 H218300 8.429 7.137 9.183 0.6178 -0.1983 -0.9071 20576TIP3 OH218301 0.294 1.420 1.760 0.0141 0.1774 -0.6996 20576TIP3 H118302 0.231 1.464 1.815 1.2363 -0.5829 1.4262 20576TIP3 H218303 0.244 1.352 1.715 -0.8060 0.0148 0.4348 20577TIP3 OH218304 4.161 2.303 2.817 -0.1307 0.0735 0.4966 20577TIP3 H118305 4.081 2.285 2.868 0.2736 0.2888 1.2232 20577TIP3 H218306 4.217 2.353 2.877 -0.4533 2.1621 -0.8320 20578TIP3 OH218307 10.569 5.519 8.662 -0.0928 0.2408 -0.2851 20578TIP3 H118308 10.650 5.533 8.712 -0.3322 0.6023 0.0077 20578TIP3 H218309 10.565 5.424 8.649 0.8795 0.2994 -1.1487 20579TIP3 OH218310 7.722 6.897 12.722 -0.1750 -0.0573 -0.2097 20579TIP3 H118311 7.732 6.853 12.637 0.1622 0.8391 -0.6505 20579TIP3 H218312 7.737 6.828 12.787 -0.8828 -0.8597 -0.8676 20580TIP3 OH218313 6.523 0.727 12.496 0.0229 0.4432 -0.2472 20580TIP3 H118314 6.461 0.738 12.569 0.1807 -0.3679 0.0216 20580TIP3 H218315 6.603 0.770 12.526 0.9064 -1.9826 1.1351 20581TIP3 OH218316 9.112 5.439 12.955 0.1270 -0.8464 0.3638 20581TIP3 H118317 9.054 5.492 12.901 1.8826 2.0617 1.1476 20581TIP3 H218318 9.061 5.421 13.034 -0.2441 0.3797 0.4228 20582TIP3 OH218319 7.568 3.673 12.408 0.2193 -0.1223 -0.9706 20582TIP3 H118320 7.638 3.734 12.432 -0.2184 -0.5689 1.7412 20582TIP3 H218321 7.498 3.729 12.375 0.4817 0.7186 -0.1642 20583TIP3 OH218322 5.945 2.935 11.452 0.2641 0.1170 0.1062 20583TIP3 H118323 5.962 2.857 11.504 0.0822 -0.3468 -0.5096 20583TIP3 H218324 5.855 2.959 11.474 0.2480 0.0281 0.1362 20584TIP3 OH218325 5.927 10.355 9.793 -0.3533 0.2802 1.0227 20584TIP3 H118326 6.009 10.323 9.755 0.5388 1.0424 2.2016 20584TIP3 H218327 5.894 10.282 9.845 -0.5111 -0.0854 0.4140 20585TIP3 OH218328 9.213 4.934 0.213 -0.2662 0.0404 -0.1050 20585TIP3 H118329 9.261 4.934 0.130 0.2230 -0.0143 0.1783 20585TIP3 H218330 9.176 5.023 0.219 1.2737 0.6657 0.5242 20586TIP3 OH218331 6.869 4.443 5.171 0.0928 -0.0568 0.5142 20586TIP3 H118332 6.830 4.365 5.131 0.2456 -0.7681 1.6846 20586TIP3 H218333 6.850 4.514 5.109 1.6516 -1.3323 -1.5455 20587TIP3 OH218334 7.385 0.219 12.492 0.3998 0.2215 -0.0846 20587TIP3 H118335 7.446 0.194 12.562 -0.0202 -0.8090 -0.0594 20587TIP3 H218336 7.427 0.187 12.412 0.1848 0.0517 -0.1318 20588TIP3 OH218337 3.979 9.517 9.866 -0.1239 -0.3618 -0.5891 20588TIP3 H118338 3.889 9.487 9.877 -0.2029 -0.3925 -1.2558 20588TIP3 H218339 4.013 9.465 9.793 1.4378 -2.5625 1.5293 20589TIP3 OH218340 9.464 1.201 10.198 -0.4234 -0.0994 -0.2481 20589TIP3 H118341 9.418 1.240 10.123 -0.9423 0.7117 0.4651 20589TIP3 H218342 9.554 1.189 10.168 -1.0030 -1.3754 -1.5622 20590TIP3 OH218343 3.857 9.627 9.165 -0.2077 0.4058 -0.2636 20590TIP3 H118344 3.800 9.552 9.149 -0.7511 0.6818 0.3334 20590TIP3 H218345 3.804 9.686 9.218 0.7869 0.4679 0.6968 20591TIP3 OH218346 2.937 6.830 9.725 -0.7659 -0.4275 -0.3417 20591TIP3 H118347 2.846 6.861 9.729 -0.7164 -0.3802 0.8140 20591TIP3 H218348 2.980 6.888 9.663 -1.2269 0.3800 0.0718 20592TIP3 OH218349 10.396 10.569 2.041 -0.2528 -0.2737 0.2281 20592TIP3 H118350 10.370 10.477 2.032 -0.1257 -0.2419 -0.5277 20592TIP3 H218351 10.325 10.609 2.090 0.3569 -1.0717 1.8407 20593TIP3 OH218352 2.264 6.374 13.556 -0.3202 0.5157 -0.3719 20593TIP3 H118353 2.234 6.403 13.642 1.2675 0.4325 0.2475 20593TIP3 H218354 2.349 6.417 13.544 -0.5809 0.6783 -1.9973 20594TIP3 OH218355 6.902 7.483 3.714 -0.2885 -0.1193 0.3214 20594TIP3 H118356 6.914 7.577 3.701 1.5272 -0.0626 1.9008 20594TIP3 H218357 6.836 7.476 3.783 -0.3940 -0.0213 0.2312 20595TIP3 OH218358 1.758 5.636 2.435 -0.1226 -0.0222 0.0756 20595TIP3 H118359 1.714 5.584 2.503 -2.1949 -0.6716 -1.6539 20595TIP3 H218360 1.753 5.726 2.467 -1.0056 -0.3187 0.8344 20596TIP3 OH218361 7.139 4.341 9.240 -0.1112 0.0989 0.0128 20596TIP3 H118362 7.227 4.370 9.264 0.1648 -0.3824 -0.3862 20596TIP3 H218363 7.150 4.296 9.156 -1.1540 2.3515 -1.4489 20597TIP3 OH218364 11.124 3.803 10.649 0.3368 -0.4614 -0.2282 20597TIP3 H118365 11.134 3.807 10.745 -1.4102 2.7417 -0.0268 20597TIP3 H218366 11.214 3.797 10.616 1.1610 0.7475 1.6120 20598TIP3 OH218367 1.687 6.337 1.702 -0.2988 -0.1773 -0.1442 20598TIP3 H118368 1.638 6.420 1.702 -1.0172 -0.5755 -1.1300 20598TIP3 H218369 1.635 6.279 1.757 -0.2754 -0.2397 -0.1886 20599TIP3 OH218370 10.394 6.888 1.535 0.2973 -0.3622 -0.0089 20599TIP3 H118371 10.361 6.799 1.536 -1.2686 0.1916 0.1358 20599TIP3 H218372 10.383 6.918 1.444 1.5829 -0.5518 -0.2597 20600TIP3 OH218373 3.142 8.120 13.295 0.4410 0.2272 -0.1228 20600TIP3 H118374 3.229 8.159 13.282 0.1418 0.5981 -1.0641 20600TIP3 H218375 3.081 8.194 13.291 -0.0552 -0.2140 -1.0729 20601TIP3 OH218376 2.984 3.960 12.277 0.1374 0.1699 -0.9368 20601TIP3 H118377 2.889 3.961 12.284 0.2196 -0.2835 0.4383 20601TIP3 H218378 3.004 3.881 12.226 -0.1948 -0.0500 -0.7258 20602TIP3 OH218379 1.205 1.480 12.174 -0.1329 -0.3542 -0.4810 20602TIP3 H118380 1.215 1.465 12.080 -0.1326 1.1854 -0.7612 20602TIP3 H218381 1.153 1.560 12.179 -0.1414 -0.4336 0.8344 20603TIP3 OH218382 1.815 4.295 5.469 0.1978 0.1505 0.3699 20603TIP3 H118383 1.782 4.211 5.499 -0.0313 0.6142 1.4559 20603TIP3 H218384 1.910 4.286 5.472 0.1728 -0.0023 0.6717 20604TIP3 OH218385 1.038 5.120 2.361 0.5123 -0.1695 -0.3912 20604TIP3 H118386 1.064 5.127 2.452 -0.0082 1.2481 -0.3238 20604TIP3 H218387 1.119 5.129 2.312 0.7167 -0.3689 -0.0939 20605TIP3 OH218388 0.950 0.797 11.607 0.3680 -1.1572 -0.2174 20605TIP3 H118389 1.043 0.786 11.592 0.4650 0.3599 -0.8574 20605TIP3 H218390 0.944 0.828 11.698 0.5458 -0.7200 -0.3496 20606TIP3 OH218391 6.663 5.577 2.977 0.0913 -0.2018 0.0565 20606TIP3 H118392 6.704 5.558 2.893 0.3582 -0.9256 0.3371 20606TIP3 H218393 6.599 5.507 2.989 0.0729 -0.1210 0.4660 20607TIP3 OH218394 4.455 1.647 9.949 0.3587 0.8956 -0.1577 20607TIP3 H118395 4.505 1.719 9.986 1.0463 0.6851 -0.6456 20607TIP3 H218396 4.489 1.569 9.993 0.9782 0.6763 -0.9964 20608TIP3 OH218397 10.435 8.092 11.523 -0.0874 -0.0014 -0.1514 20608TIP3 H118398 10.402 8.027 11.461 0.0711 0.0862 -0.3271 20608TIP3 H218399 10.393 8.069 11.606 0.5010 -0.7489 -0.0483 20609TIP3 OH218400 8.931 4.299 12.068 -0.7351 -0.1627 -0.4273 20609TIP3 H118401 8.990 4.324 12.139 -2.9864 -0.4813 1.6836 20609TIP3 H218402 8.947 4.206 12.054 1.1675 0.3289 -1.8620 20610TIP3 OH218403 2.825 11.012 3.456 -0.2611 0.0253 -0.3605 20610TIP3 H118404 2.884 10.939 3.437 -1.6542 -0.8763 -1.4358 20610TIP3 H218405 2.832 11.069 3.380 1.0001 1.2047 0.5775 20611TIP3 OH218406 1.145 10.220 4.242 -0.4179 0.1524 0.0877 20611TIP3 H118407 1.089 10.279 4.192 0.9223 1.0200 -0.4322 20611TIP3 H218408 1.149 10.141 4.189 0.0316 0.6300 -0.6058 20612TIP3 OH218409 2.074 2.351 1.228 -0.1069 -0.0039 -0.1337 20612TIP3 H118410 2.084 2.378 1.320 -1.4053 1.0780 -0.2839 20612TIP3 H218411 2.078 2.256 1.231 -0.7620 -0.0097 1.1377 20613TIP3 OH218412 5.920 2.819 4.527 0.1084 0.1635 -0.0787 20613TIP3 H118413 5.974 2.774 4.592 -1.0520 0.1693 0.9348 20613TIP3 H218414 5.842 2.764 4.519 -0.0163 0.4662 -1.0649 20614TIP3 OH218415 1.376 0.931 1.156 -0.5936 -0.0990 -0.5350 20614TIP3 H118416 1.462 0.919 1.116 -0.9241 1.1410 -1.7082 20614TIP3 H218417 1.394 0.945 1.249 0.7319 2.5611 -1.1053 20615TIP3 OH218418 5.661 5.127 9.576 -0.6544 -0.2132 -0.4289 20615TIP3 H118419 5.588 5.076 9.542 -1.1418 -0.6287 1.1626 20615TIP3 H218420 5.690 5.179 9.501 -0.6859 -2.1595 -1.8902 20616TIP3 OH218421 8.256 0.664 1.139 0.8074 -0.1370 0.5768 20616TIP3 H118422 8.262 0.569 1.142 -0.0530 -0.1990 0.7747 20616TIP3 H218423 8.262 0.691 1.231 -0.3440 -0.1207 0.6689 20617TIP3 OH218424 6.377 4.810 9.304 -0.2107 0.4406 0.2907 20617TIP3 H118425 6.357 4.738 9.364 1.0970 0.7948 1.1914 20617TIP3 H218426 6.440 4.864 9.352 0.6593 0.8906 -1.3031 20618TIP3 OH218427 5.902 0.859 12.325 0.4854 0.4084 -0.1577 20618TIP3 H118428 5.911 0.764 12.325 -0.4482 0.3118 -0.3718 20618TIP3 H218429 5.813 0.875 12.294 0.2050 1.3071 1.0428 20619TIP3 OH218430 0.880 4.588 12.290 -0.5270 -0.3512 0.5281 20619TIP3 H118431 0.855 4.634 12.210 1.0531 -0.5419 -0.1130 20619TIP3 H218432 0.885 4.656 12.357 0.3412 0.1871 -0.0696 20620TIP3 OH218433 3.741 3.538 3.669 -0.3937 0.0709 -0.1251 20620TIP3 H118434 3.813 3.598 3.649 0.6897 -1.0899 0.1618 20620TIP3 H218435 3.784 3.462 3.709 -1.7424 -0.8185 -0.3107 20621TIP3 OH218436 4.799 4.074 0.164 -0.0321 -0.1864 0.2676 20621TIP3 H118437 4.885 4.112 0.143 0.0720 -0.0171 0.9930 20621TIP3 H218438 4.738 4.123 0.108 0.2044 0.4879 0.5894 20622TIP3 OH218439 7.686 10.518 3.178 0.4339 0.8601 0.3520 20622TIP3 H118440 7.697 10.463 3.101 -1.3949 0.6756 0.1590 20622TIP3 H218441 7.757 10.493 3.237 0.4133 -0.7725 -0.2708 20623TIP3 OH218442 2.927 8.736 4.607 0.0651 -0.5875 -1.4409 20623TIP3 H118443 2.836 8.717 4.631 -0.7128 2.4417 -1.5736 20623TIP3 H218444 2.951 8.666 4.546 -2.1860 -1.4391 -1.4409 20624TIP3 OH218445 10.991 8.609 3.820 0.0288 -0.2046 -0.2206 20624TIP3 H118446 10.912 8.563 3.848 -1.1186 0.7953 -1.6382 20624TIP3 H218447 10.993 8.598 3.725 0.8717 0.8800 -0.3480 20625TIP3 OH218448 0.114 2.824 10.775 -0.7527 0.8193 0.0037 20625TIP3 H118449 0.076 2.740 10.751 -0.3696 0.3136 1.0815 20625TIP3 H218450 0.194 2.831 10.723 -1.1931 0.9058 -0.6813 20626TIP3 OH218451 11.052 6.534 2.845 0.0562 0.0844 -0.5709 20626TIP3 H118452 11.105 6.573 2.915 -1.1462 -0.3080 0.6000 20626TIP3 H218453 10.969 6.581 2.848 0.0724 0.2520 -1.9464 20627TIP3 OH218454 1.208 11.587 13.105 0.1440 0.3660 -0.6502 20627TIP3 H118455 1.122 11.565 13.067 -0.8408 2.7963 -0.0344 20627TIP3 H218456 1.264 11.515 13.080 -2.7352 -2.9030 1.3988 20628TIP3 OH218457 5.718 2.658 10.078 0.1414 0.3246 -0.1010 20628TIP3 H118458 5.801 2.704 10.064 1.6947 -1.2713 2.9255 20628TIP3 H218459 5.729 2.575 10.031 0.7771 -0.3466 1.1825 20629TIP3 OH218460 2.259 10.642 11.353 0.2533 -0.4629 0.1279 20629TIP3 H118461 2.333 10.697 11.329 0.7245 -0.2634 1.8725 20629TIP3 H218462 2.182 10.698 11.344 0.0908 -1.0155 -2.8628 20630TIP3 OH218463 9.841 10.689 12.183 0.1159 -0.0173 -0.5032 20630TIP3 H118464 9.855 10.608 12.232 2.6445 0.9478 0.5602 20630TIP3 H218465 9.803 10.749 12.246 1.6372 0.6618 -0.1828 20631TIP3 OH218466 7.212 11.498 9.341 -0.7269 0.0570 0.4002 20631TIP3 H118467 7.173 11.413 9.356 -0.4100 0.1208 1.7159 20631TIP3 H218468 7.193 11.518 9.249 0.4859 -2.0811 -0.3869 20632TIP3 OH218469 10.437 6.457 3.238 -0.7304 -0.3765 -0.0746 20632TIP3 H118470 10.495 6.396 3.193 -1.2212 -0.7211 -0.2424 20632TIP3 H218471 10.352 6.443 3.198 -0.7827 0.6577 -0.3553 20633TIP3 OH218472 9.852 4.818 4.497 0.0855 0.9679 -0.4594 20633TIP3 H118473 9.807 4.758 4.437 0.4713 0.6332 -0.4176 20633TIP3 H218474 9.789 4.832 4.568 0.3626 -0.1607 0.0198 20634TIP3 OH218475 8.387 6.700 3.686 -0.3452 0.2443 -0.1923 20634TIP3 H118476 8.461 6.678 3.743 -0.8551 1.3025 0.9158 20634TIP3 H218477 8.423 6.692 3.597 0.6432 -0.8094 0.2706 20635TIP3 OH218478 2.190 10.166 12.599 -0.7314 -0.3212 -0.3122 20635TIP3 H118479 2.232 10.250 12.616 -1.4239 -0.0854 0.3113 20635TIP3 H218480 2.216 10.143 12.510 1.4343 -0.6222 0.3481 20636TIP3 OH218481 7.331 5.092 13.148 -0.1796 0.0698 -0.4821 20636TIP3 H118482 7.279 5.089 13.068 -2.0007 1.0859 0.5620 20636TIP3 H218483 7.329 5.003 13.182 1.2302 -0.5275 -1.8991 20637TIP3 OH218484 4.041 6.183 3.641 -0.2468 0.3007 0.2279 20637TIP3 H118485 4.124 6.143 3.667 -0.0515 0.3371 -0.3166 20637TIP3 H218486 4.064 6.274 3.619 -0.6095 0.5953 1.0441 20638TIP3 OH218487 6.100 11.130 10.296 0.1753 -0.2281 0.5150 20638TIP3 H118488 6.086 11.035 10.291 -1.5990 0.0244 -0.0907 20638TIP3 H218489 6.173 11.141 10.357 1.9930 -2.0827 -1.1678 20639TIP3 OH218490 0.056 8.254 11.929 -0.3519 0.5325 0.1528 20639TIP3 H118491 0.046 8.323 11.863 -0.4311 -0.4645 -0.9001 20639TIP3 H218492 -0.013 8.191 11.909 -0.1207 0.0144 0.9409 20640TIP3 OH218493 9.608 9.466 0.471 -0.3732 -0.4473 0.1307 20640TIP3 H118494 9.607 9.386 0.418 1.8009 -0.5791 0.1943 20640TIP3 H218495 9.559 9.529 0.419 -3.3145 -2.0661 0.6605 20641TIP3 OH218496 11.549 9.129 11.915 -0.4263 -0.2748 0.4283 20641TIP3 H118497 11.472 9.098 11.866 -0.8817 1.8208 -0.2644 20641TIP3 H218498 11.515 9.149 12.002 -0.8291 1.1192 -0.0177 20642TIP3 OH218499 2.539 3.501 3.547 -0.3586 -0.5358 -0.3364 20642TIP3 H118500 2.573 3.428 3.599 -2.4105 -0.0144 1.9080 20642TIP3 H218501 2.552 3.474 3.456 -0.8705 -3.6519 0.4000 20643TIP3 OH218502 4.145 7.895 9.058 -0.4869 0.5743 -0.1844 20643TIP3 H118503 4.121 7.803 9.055 -0.0465 0.4248 0.5725 20643TIP3 H218504 4.103 7.929 9.137 0.9752 0.5294 0.6458 20644TIP3 OH218505 6.148 6.628 2.683 -0.3625 0.0540 0.2074 20644TIP3 H118506 6.098 6.549 2.665 -0.1621 0.1491 -0.8768 20644TIP3 H218507 6.135 6.645 2.776 -3.7608 1.0436 -0.3078 20645TIP3 OH218508 0.411 6.675 12.116 -0.6460 -0.0624 0.0974 20645TIP3 H118509 0.489 6.720 12.150 -1.3498 1.1381 0.1564 20645TIP3 H218510 0.444 6.590 12.088 0.3070 -0.4226 2.1333 20646TIP3 OH218511 10.529 8.418 4.381 -0.3135 0.1580 0.1827 20646TIP3 H118512 10.520 8.509 4.352 0.6947 -0.2073 -1.4401 20646TIP3 H218513 10.604 8.385 4.331 0.7813 -0.9262 2.4191 20647TIP3 OH218514 3.682 1.690 12.533 0.8742 0.9743 0.5017 20647TIP3 H118515 3.608 1.729 12.580 1.4987 0.1534 2.2653 20647TIP3 H218516 3.662 1.597 12.530 1.3527 0.8804 0.0753 20648TIP3 OH218517 10.095 4.021 3.129 -0.8062 -0.4198 -0.0603 20648TIP3 H118518 10.178 3.974 3.120 -0.6197 -0.3954 1.3511 20648TIP3 H218519 10.072 4.047 3.040 0.8520 -0.1828 -0.4414 20649TIP3 OH218520 10.926 7.997 1.604 0.3857 0.5584 0.1792 20649TIP3 H118521 10.865 7.925 1.592 -0.4884 1.1664 0.8241 20649TIP3 H218522 10.882 8.056 1.666 1.2298 1.4666 -0.0547 20650TIP3 OH218523 2.250 8.468 12.225 -1.0405 -0.7159 0.4731 20650TIP3 H118524 2.168 8.435 12.188 -0.7361 -0.3923 -0.5435 20650TIP3 H218525 2.245 8.448 12.318 -2.4875 -0.2624 0.5132 20651TIP3 OH218526 7.828 2.397 1.155 0.1562 0.4016 0.1187 20651TIP3 H118527 7.838 2.338 1.080 1.6165 -0.1617 0.7010 20651TIP3 H218528 7.823 2.484 1.116 0.3351 0.0750 -0.6716 20652TIP3 OH218529 11.080 8.462 9.722 0.1729 -0.5385 -0.0383 20652TIP3 H118530 11.134 8.500 9.652 0.0907 -0.4012 -0.0286 20652TIP3 H218531 11.039 8.386 9.682 -1.5275 0.7097 -0.8042 20653TIP3 OH218532 10.068 7.544 9.740 0.0459 -0.6638 -0.2007 20653TIP3 H118533 10.015 7.624 9.740 -2.4214 -2.1707 -0.7038 20653TIP3 H218534 10.082 7.525 9.647 0.9107 -0.6402 -0.0783 20654TIP3 OH218535 8.873 1.728 8.681 0.0572 0.1984 0.2872 20654TIP3 H118536 8.959 1.756 8.713 -0.4077 3.0681 -0.6995 20654TIP3 H218537 8.865 1.769 8.595 -2.4221 0.2577 0.4733 20655TIP3 OH218538 5.981 5.263 3.771 -0.3504 -0.4972 0.2570 20655TIP3 H118539 5.956 5.355 3.765 1.3681 0.1224 1.5533 20655TIP3 H218540 5.911 5.216 3.726 -1.8730 1.3334 0.5651 20656TIP3 OH218541 4.621 10.797 1.275 -0.1346 -0.9483 0.0650 20656TIP3 H118542 4.691 10.752 1.228 1.1572 0.5405 0.4824 20656TIP3 H218543 4.553 10.812 1.210 0.9753 -0.2777 -0.9788 20657TIP3 OH218544 11.094 6.871 10.821 -0.0842 -1.0595 -0.4595 20657TIP3 H118545 11.179 6.852 10.781 0.4303 -1.2522 0.6871 20657TIP3 H218546 11.115 6.897 10.911 -1.1361 0.3801 -0.5983 20658TIP3 OH218547 2.228 3.976 1.217 -0.8917 0.0376 -0.2132 20658TIP3 H118548 2.158 3.989 1.281 -1.2221 -0.4184 -0.4721 20658TIP3 H218549 2.279 3.902 1.252 1.8898 2.7259 2.0484 20659TIP3 OH218550 10.900 2.950 2.534 0.8805 -0.1028 -0.4100 20659TIP3 H118551 10.874 3.006 2.462 1.2208 -1.5350 -1.7015 20659TIP3 H218552 10.898 2.861 2.498 0.9582 -0.8766 1.3711 20660TIP3 OH218553 11.519 10.358 3.657 -0.6312 -0.2111 0.1099 20660TIP3 H118554 11.430 10.332 3.682 -0.5450 0.6074 1.2998 20660TIP3 H218555 11.507 10.410 3.578 -1.3141 0.7063 0.7977 20661TIP3 OH218556 2.461 4.581 0.166 -0.6579 -0.3065 -0.2747 20661TIP3 H118557 2.528 4.536 0.114 -1.0347 1.1638 -2.1207 20661TIP3 H218558 2.400 4.511 0.191 1.1129 -1.5524 0.8446 20662TIP3 OH218559 8.182 10.019 12.413 -0.0013 0.3461 -0.3267 20662TIP3 H118560 8.169 9.978 12.327 0.7034 1.7673 -1.1642 20662TIP3 H218561 8.229 9.953 12.464 0.1296 -0.3014 -1.2518 20663TIP3 OH218562 8.533 7.052 2.406 0.0454 0.4750 0.7537 20663TIP3 H118563 8.575 7.084 2.326 0.8809 -0.3552 0.8428 20663TIP3 H218564 8.475 6.982 2.377 2.8205 -2.1829 1.1229 20664TIP3 OH218565 2.781 6.267 12.921 -0.2776 -0.5378 0.4863 20664TIP3 H118566 2.848 6.244 12.985 0.7091 -0.3554 -0.4518 20664TIP3 H218567 2.709 6.301 12.973 1.0437 0.9466 1.4188 20665TIP3 OH218568 10.516 11.354 2.754 0.2011 -0.3653 -0.0555 20665TIP3 H118569 10.492 11.277 2.702 0.9967 0.1780 -1.2816 20665TIP3 H218570 10.452 11.421 2.729 0.9555 0.0882 -0.8580 20666TIP3 OH218571 2.157 0.114 10.159 -0.0530 -0.0059 0.3719 20666TIP3 H118572 2.147 0.147 10.248 -2.0880 -1.2702 0.6740 20666TIP3 H218573 2.205 0.032 10.169 -0.5552 -0.3067 0.3616 20667TIP3 OH218574 5.679 3.283 0.822 -0.0154 -0.4054 -0.7998 20667TIP3 H118575 5.739 3.315 0.755 0.7852 -0.0886 0.0484 20667TIP3 H218576 5.733 3.232 0.882 -0.5176 0.1231 0.1439 20668TIP3 OH218577 0.106 11.164 11.713 0.4928 0.6606 0.4970 20668TIP3 H118578 0.042 11.197 11.650 3.0469 -0.0678 -2.7792 20668TIP3 H218579 0.152 11.242 11.744 0.2217 0.9262 0.2371 20669TIP3 OH218580 6.883 1.908 12.489 -0.4677 -0.1111 0.4973 20669TIP3 H118581 6.820 1.836 12.496 -1.2955 0.3474 -1.5243 20669TIP3 H218582 6.897 1.918 12.395 1.0917 1.1424 0.8277 20670TIP3 OH218583 9.117 5.925 9.977 -0.1259 -0.1919 0.1210 20670TIP3 H118584 9.203 5.960 9.954 0.1028 0.5541 1.9227 20670TIP3 H218585 9.065 5.935 9.898 1.7759 -1.8936 -1.4529 20671TIP3 OH218586 3.897 10.108 10.190 0.1060 -0.0741 0.0542 20671TIP3 H118587 3.812 10.074 10.219 0.3467 1.3225 2.6819 20671TIP3 H218588 3.950 10.030 10.173 -1.7137 -0.9853 -1.9948 20672TIP3 OH218589 6.389 9.921 3.128 -0.0776 0.1615 -0.7123 20672TIP3 H118590 6.460 9.905 3.190 0.3034 3.2543 -0.1834 20672TIP3 H218591 6.310 9.892 3.174 0.3836 0.8766 0.5853 20673TIP3 OH218592 5.613 6.375 0.738 -0.4563 0.8018 -0.0262 20673TIP3 H118593 5.540 6.355 0.680 1.3759 -0.5386 -2.0436 20673TIP3 H218594 5.596 6.325 0.817 -0.3987 -1.8600 -1.5748 20674TIP3 OH218595 1.298 7.486 2.464 0.0645 0.0713 0.3358 20674TIP3 H118596 1.350 7.438 2.399 -0.4555 0.2471 -0.2241 20674TIP3 H218597 1.297 7.577 2.432 -1.4105 -0.1100 -0.2223 20675TIP3 OH218598 8.773 7.914 9.616 0.4952 -0.4298 0.3125 20675TIP3 H118599 8.772 7.981 9.684 3.2903 0.1756 -0.1192 20675TIP3 H218600 8.767 7.831 9.663 -0.1825 0.0394 1.0675 20676TIP3 OH218601 1.296 7.992 11.655 0.1727 0.7703 -0.1926 20676TIP3 H118602 1.303 8.051 11.730 -3.6829 -0.3680 1.2596 20676TIP3 H218603 1.222 7.935 11.675 0.5947 -1.3355 -3.7511 20677TIP3 OH218604 0.766 7.267 0.404 0.0269 0.5354 0.0763 20677TIP3 H118605 0.858 7.290 0.397 0.1052 -0.0724 -1.0213 20677TIP3 H218606 0.742 7.234 0.318 -1.3952 1.2972 0.1440 20678TIP3 OH218607 9.782 0.262 12.261 0.8819 0.0278 0.6512 20678TIP3 H118608 9.725 0.185 12.254 -1.5152 1.7583 -0.2082 20678TIP3 H218609 9.776 0.287 12.354 0.2401 0.1547 0.5843 20679TIP3 OH218610 5.310 9.663 9.619 -0.3544 0.1792 0.3187 20679TIP3 H118611 5.224 9.683 9.657 -1.6860 0.1177 -2.4485 20679TIP3 H218612 5.291 9.629 9.532 2.4724 -0.7083 -0.0545 20680TIP3 OH218613 8.373 10.468 11.402 -0.1841 0.0108 0.3428 20680TIP3 H118614 8.319 10.397 11.436 -1.1592 0.0952 -0.9681 20680TIP3 H218615 8.444 10.424 11.355 0.4904 -0.0931 1.4335 20681TIP3 OH218616 8.846 5.625 13.078 0.0447 0.3808 0.1920 20681TIP3 H118617 8.828 5.544 13.125 -0.3609 -0.0456 -0.6728 20681TIP3 H218618 8.892 5.680 13.141 -0.4493 -0.1847 1.0652 20682TIP3 OH218619 0.792 8.822 0.025 0.0423 0.3853 -0.4172 20682TIP3 H118620 0.817 8.881 0.096 -2.2269 0.2692 0.5327 20682TIP3 H218621 0.756 8.745 0.069 -0.9270 0.0896 -1.6713 20683TIP3 OH218622 8.721 4.749 8.541 0.2158 -1.0331 -0.2279 20683TIP3 H118623 8.630 4.730 8.517 -0.0684 -0.1062 0.0572 20683TIP3 H218624 8.718 4.838 8.575 1.2852 -0.8786 -0.5003 20684TIP3 OH218625 9.149 11.095 4.706 -0.3076 -0.6580 0.1823 20684TIP3 H118626 9.107 11.150 4.640 -0.8688 -0.6510 0.5436 20684TIP3 H218627 9.078 11.044 4.744 -0.4221 0.9505 2.3705 20685TIP3 OH218628 8.896 2.753 10.063 -0.4303 -0.1213 0.3128 20685TIP3 H118629 8.923 2.684 10.003 0.0413 -0.1929 0.5953 20685TIP3 H218630 8.822 2.795 10.021 1.1758 1.2286 -1.3512 20686TIP3 OH218631 8.855 3.508 8.845 0.4637 -0.4519 0.0993 20686TIP3 H118632 8.859 3.520 8.750 -0.2339 1.7091 0.3029 20686TIP3 H218633 8.908 3.430 8.861 2.7543 0.5945 -1.7862 20687TIP3 OH218634 6.904 0.791 8.525 -0.1311 -0.0042 0.0714 20687TIP3 H118635 6.894 0.698 8.507 -1.2070 0.1929 -0.4717 20687TIP3 H218636 6.925 0.796 8.619 0.2045 -0.8015 0.0368 20688TIP3 OH218637 6.174 0.964 10.294 -0.1217 -0.2612 -0.3637 20688TIP3 H118638 6.133 0.993 10.213 1.0463 -0.5472 -1.0866 20688TIP3 H218639 6.126 1.010 10.363 -1.6291 -0.5831 -1.1455 20689TIP3 OH218640 9.932 9.721 0.648 -0.0300 -0.0160 0.4987 20689TIP3 H118641 9.975 9.636 0.644 2.1180 1.0421 -1.6346 20689TIP3 H218642 9.921 9.747 0.556 -1.7020 1.5266 1.0659 20690TIP3 OH218643 1.673 4.495 10.304 0.0117 -0.2405 0.3632 20690TIP3 H118644 1.639 4.519 10.391 -0.7932 0.7601 -0.2010 20690TIP3 H218645 1.768 4.494 10.314 -0.0867 -0.4401 1.3348 20691TIP3 OH218646 3.996 1.525 0.225 -0.3096 0.3870 -0.1816 20691TIP3 H118647 4.078 1.479 0.211 -0.5067 0.2531 -0.9435 20691TIP3 H218648 4.021 1.604 0.273 -0.0571 -0.7971 1.7370 20692TIP3 OH218649 8.116 5.029 3.271 0.3947 0.1298 -0.0364 20692TIP3 H118650 8.133 5.025 3.365 2.8081 -1.3835 -0.4314 20692TIP3 H218651 8.043 4.969 3.256 0.5690 -0.3032 0.7961 20693TIP3 OH218652 7.233 4.152 11.665 0.5996 -0.1779 -0.3304 20693TIP3 H118653 7.288 4.171 11.740 -0.5437 0.4461 0.3700 20693TIP3 H218654 7.192 4.236 11.642 0.3947 -0.4961 -1.2102 20694TIP3 OH218655 7.233 2.438 9.431 0.0685 0.3319 -0.5402 20694TIP3 H118656 7.257 2.403 9.516 -0.0050 1.5764 0.0063 20694TIP3 H218657 7.138 2.427 9.426 0.0425 0.4764 -0.3591 20695TIP3 OH218658 1.818 3.687 13.257 0.0858 -0.3404 -0.1117 20695TIP3 H118659 1.775 3.723 13.334 1.9610 0.7888 0.4923 20695TIP3 H218660 1.777 3.732 13.183 -1.2151 -0.8904 0.2469 20696TIP3 OH218661 1.185 7.753 12.275 -0.2871 0.0059 -0.0864 20696TIP3 H118662 1.175 7.824 12.338 1.1032 0.8663 -0.7913 20696TIP3 H218663 1.250 7.695 12.315 -1.5728 -1.0149 0.5832 20697TIP3 OH218664 11.023 6.037 13.038 0.4915 -0.1201 0.0798 20697TIP3 H118665 10.935 6.002 13.050 -0.3526 0.7769 -2.7398 20697TIP3 H218666 11.040 6.027 12.944 3.1298 0.3942 0.4204 20698TIP3 OH218667 1.249 8.468 12.448 0.5311 -0.5741 0.4698 20698TIP3 H118668 1.251 8.540 12.511 -0.8621 -2.9838 3.6019 20698TIP3 H218669 1.164 8.478 12.404 1.0639 0.5672 -0.3373 20699TIP3 OH218670 10.551 8.938 0.167 -0.2690 -0.3764 0.0127 20699TIP3 H118671 10.540 8.989 0.087 0.3104 -0.1272 0.0816 20699TIP3 H218672 10.567 8.849 0.137 0.9651 -0.1033 -0.2001 20700TIP3 OH218673 4.370 5.360 1.360 -0.0538 -0.9761 -0.0027 20700TIP3 H118674 4.456 5.393 1.384 -1.0397 1.5931 0.3848 20700TIP3 H218675 4.338 5.317 1.440 -0.3361 0.8783 0.9355 20701TIP3 OH218676 9.155 4.407 0.416 -0.3389 0.2471 0.3246 20701TIP3 H118677 9.208 4.410 0.495 0.2601 0.0168 -0.0592 20701TIP3 H218678 9.195 4.473 0.358 -0.3111 -0.1064 -0.0640 20702TIP3 OH218679 5.160 11.263 12.191 0.0430 -0.1238 0.3330 20702TIP3 H118680 5.228 11.203 12.223 -0.7455 -1.6176 -0.6313 20702TIP3 H218681 5.089 11.254 12.255 0.1118 0.1413 0.4441 20703TIP3 OH218682 10.925 2.985 12.864 0.2056 -0.3717 -0.6277 20703TIP3 H118683 10.913 3.078 12.883 0.6424 -0.0623 -1.8120 20703TIP3 H218684 11.004 2.981 12.811 1.0110 -1.5858 0.6062 20704TIP3 OH218685 8.848 6.371 10.057 -0.3855 0.1922 -0.6022 20704TIP3 H118686 8.800 6.292 10.082 1.8844 -0.8315 0.8341 20704TIP3 H218687 8.821 6.436 10.122 -1.7659 0.4337 -1.3908 20705TIP3 OH218688 0.126 6.401 2.844 0.0460 0.1235 0.1933 20705TIP3 H118689 0.125 6.496 2.858 1.5447 0.4638 -1.6020 20705TIP3 H218690 0.171 6.367 2.921 -1.1694 0.7610 1.2242 20706TIP3 OH218691 0.108 1.475 10.858 0.9482 0.3200 -0.3893 20706TIP3 H118692 0.203 1.462 10.858 0.8462 -0.5357 0.5525 20706TIP3 H218693 0.097 1.566 10.885 1.4939 0.1422 0.5108 20707TIP3 OH218694 4.214 5.966 9.237 -0.2263 -0.3611 -0.2865 20707TIP3 H118695 4.277 5.930 9.300 2.2468 0.3964 -2.1514 20707TIP3 H218696 4.182 5.891 9.189 1.9183 -0.5679 -1.5457 20708TIP3 OH218697 8.938 3.808 9.116 0.1406 -0.2141 -0.5232 20708TIP3 H118698 8.910 3.830 9.205 -0.1917 -0.2066 -0.6294 20708TIP3 H218699 8.860 3.771 9.074 0.1131 0.4114 -1.0304 20709TIP3 OH218700 0.772 11.505 0.280 -0.1150 0.2367 0.9652 20709TIP3 H118701 0.789 11.411 0.269 -1.2952 0.0980 0.1163 20709TIP3 H218702 0.754 11.537 0.192 -0.4714 1.1155 1.3422 20710TIP3 OH218703 8.481 8.971 2.444 0.5225 -0.0579 -0.1280 20710TIP3 H118704 8.440 8.984 2.358 0.9280 -0.7122 -0.4230 20710TIP3 H218705 8.575 8.984 2.428 0.7836 -1.7647 -0.1248 20711TIP3 OH218706 7.486 4.698 1.888 0.4030 0.2694 -0.7886 20711TIP3 H118707 7.465 4.644 1.812 1.1805 0.5506 -1.2136 20711TIP3 H218708 7.570 4.739 1.866 1.2412 -0.5515 0.6851 20712TIP3 OH218709 10.497 2.201 2.909 0.5321 -0.2777 -0.2136 20712TIP3 H118710 10.589 2.176 2.899 0.7196 0.3123 0.0373 20712TIP3 H218711 10.466 2.215 2.819 0.9041 0.2969 -0.2558 20713TIP3 OH218712 6.283 10.811 3.757 0.2127 0.2387 -0.3939 20713TIP3 H118713 6.294 10.731 3.706 -1.6208 0.2416 -0.8703 20713TIP3 H218714 6.285 10.882 3.692 -1.5498 0.2886 -0.4286 20714TIP3 OH218715 10.417 11.247 0.185 -0.0381 -0.0516 -0.2687 20714TIP3 H118716 10.473 11.190 0.131 2.0984 1.7542 -0.0961 20714TIP3 H218717 10.375 11.305 0.122 -0.8787 -0.6840 -0.3032 20715TIP3 OH218718 7.916 3.662 3.851 0.1690 0.0948 -0.2465 20715TIP3 H118719 7.917 3.756 3.871 0.6944 0.2718 -1.0679 20715TIP3 H218720 7.835 3.630 3.892 0.0656 0.8676 0.1827 20716TIP3 OH218721 10.239 6.542 10.009 0.4534 -0.5443 -0.1821 20716TIP3 H118722 10.276 6.480 10.071 -0.4124 0.0892 1.0054 20716TIP3 H218723 10.167 6.493 9.967 -0.5024 -0.2419 1.0554 20717TIP3 OH218724 10.614 2.878 11.790 0.1425 -0.3441 -0.1374 20717TIP3 H118725 10.592 2.785 11.794 0.3594 -0.4095 -0.4379 20717TIP3 H218726 10.702 2.880 11.753 0.1400 -0.0193 -0.1256 20718TIP3 OH218727 5.614 2.153 10.577 -0.2801 -0.7228 -0.2008 20718TIP3 H118728 5.653 2.078 10.532 -1.2368 -1.5123 0.2511 20718TIP3 H218729 5.535 2.173 10.527 -0.4431 -0.5132 0.1375 20719TIP3 OH218730 4.633 6.872 12.190 -0.3370 0.1083 0.1465 20719TIP3 H118731 4.716 6.895 12.148 -0.5615 -1.3522 -1.1739 20719TIP3 H218732 4.568 6.930 12.151 -0.3081 -0.2886 -0.4937 20720TIP3 OH218733 6.774 5.480 8.996 -0.4630 0.2863 0.2747 20720TIP3 H118734 6.842 5.451 8.936 -0.6045 0.6108 -0.0464 20720TIP3 H218735 6.692 5.451 8.955 -0.4621 -1.5109 1.4269 20721TIP3 OH218736 10.560 1.941 10.552 -0.3421 0.2949 0.1673 20721TIP3 H118737 10.625 1.993 10.505 -0.8458 -0.5453 -1.5398 20721TIP3 H218738 10.552 1.983 10.638 -0.1383 2.5247 -0.8500 20722TIP3 OH218739 2.907 8.108 2.395 -0.1440 -0.2649 0.1605 20722TIP3 H118740 2.962 8.059 2.334 -2.2024 -1.7560 -0.6194 20722TIP3 H218741 2.932 8.076 2.482 -0.7119 -1.9624 -0.2767 20723TIP3 OH218742 6.541 7.922 1.958 0.1062 -0.0794 0.1425 20723TIP3 H118743 6.473 7.866 1.995 0.4605 0.6338 1.9834 20723TIP3 H218744 6.504 7.953 1.875 -2.3162 1.1581 1.5673 20724TIP3 OH218745 9.245 5.786 12.626 -0.3174 0.2771 -0.1986 20724TIP3 H118746 9.190 5.710 12.646 -0.2603 1.0962 3.8466 20724TIP3 H218747 9.189 5.861 12.644 0.8210 1.1738 -0.3407 20725TIP3 OH218748 4.389 4.330 11.375 0.2606 -0.0295 -0.6166 20725TIP3 H118749 4.427 4.318 11.463 0.4922 2.2007 -0.3553 20725TIP3 H218750 4.463 4.320 11.315 0.2713 -0.6684 -0.5064 20726TIP3 OH218751 7.223 6.579 12.421 -0.2452 0.1670 -0.5463 20726TIP3 H118752 7.139 6.590 12.375 -0.2990 0.2187 -0.4377 20726TIP3 H218753 7.197 6.554 12.510 -0.1308 -0.5957 -0.7202 20727TIP3 OH218754 6.193 1.012 1.760 -0.2737 0.1215 -0.3616 20727TIP3 H118755 6.260 1.053 1.816 -0.8338 0.3591 0.1406 20727TIP3 H218756 6.169 1.081 1.698 -0.7751 0.3683 0.0979 20728TIP3 OH218757 0.489 3.286 10.677 0.7030 -0.0764 -0.4967 20728TIP3 H118758 0.476 3.345 10.751 -1.5599 -0.2486 -0.7018 20728TIP3 H218759 0.500 3.199 10.717 -1.5227 -0.3298 -0.3386 20729TIP3 OH218760 7.825 4.270 3.413 -0.5453 -0.4292 -0.2223 20729TIP3 H118761 7.771 4.262 3.335 -1.3229 0.6671 0.1633 20729TIP3 H218762 7.874 4.351 3.400 -0.6725 -0.2446 0.4096 20730TIP3 OH218763 2.026 2.274 4.397 0.1977 -0.2437 -0.0600 20730TIP3 H118764 1.996 2.216 4.327 -0.4811 -2.1882 1.7471 20730TIP3 H218765 1.952 2.281 4.456 0.3538 2.3383 -0.0602 20731TIP3 OH218766 8.089 2.652 13.487 0.2640 0.3947 0.2809 20731TIP3 H118767 8.181 2.636 13.465 0.3958 1.6523 -0.2047 20731TIP3 H218768 8.065 2.580 13.545 1.1674 -0.6673 -0.6249 20732TIP3 OH218769 10.777 8.775 1.005 0.3158 -0.1396 -0.3926 20732TIP3 H118770 10.822 8.691 0.994 0.7085 -0.2457 1.5952 20732TIP3 H218771 10.837 8.840 0.968 0.6029 -0.6085 -0.7562 20733TIP3 OH218772 5.980 5.438 8.872 -0.0199 0.0028 0.5872 20733TIP3 H118773 6.036 5.366 8.842 1.2381 0.3015 2.1147 20733TIP3 H218774 6.022 5.469 8.952 -2.3427 0.2926 1.7641 20734TIP3 OH218775 7.576 2.706 3.393 -0.0010 0.3008 0.6098 20734TIP3 H118776 7.549 2.639 3.330 -1.1378 -0.2442 1.6334 20734TIP3 H218777 7.665 2.682 3.417 -0.1972 -0.5257 0.5430 20735TIP3 OH218778 0.722 10.775 1.192 0.4425 -0.0656 -0.1046 20735TIP3 H118779 0.799 10.831 1.207 -0.2116 0.4790 1.4171 20735TIP3 H218780 0.656 10.834 1.155 0.8106 -0.5961 -1.6966 20736TIP3 OH218781 9.887 4.580 10.454 0.6644 0.8271 -0.1102 20736TIP3 H118782 9.799 4.547 10.432 0.5530 -0.0653 1.4846 20736TIP3 H218783 9.903 4.650 10.391 0.0412 -0.9268 -2.3809 20737TIP3 OH218784 6.485 1.583 1.893 0.3876 0.0694 -0.5970 20737TIP3 H118785 6.562 1.565 1.839 1.0256 1.3982 -0.1696 20737TIP3 H218786 6.415 1.600 1.831 1.2500 2.1555 -1.0542 20738TIP3 OH218787 10.189 3.137 4.640 0.0098 -0.0233 -0.4074 20738TIP3 H118788 10.099 3.110 4.655 -0.3045 0.8512 -0.6509 20738TIP3 H218789 10.207 3.110 4.550 0.2236 -0.7914 -0.1439 20739TIP3 OH218790 1.773 8.440 11.687 0.0052 0.4844 0.0399 20739TIP3 H118791 1.842 8.408 11.628 -1.3595 0.1324 -1.4130 20739TIP3 H218792 1.749 8.525 11.650 -0.2679 0.6529 0.6105 20740TIP3 OH218793 5.197 9.450 2.513 0.1207 -0.2432 0.2622 20740TIP3 H118794 5.218 9.527 2.459 -1.4274 0.3785 0.4929 20740TIP3 H218795 5.126 9.407 2.465 1.4184 -1.9511 -0.2157 20741TIP3 OH218796 1.753 8.049 11.709 -0.3208 0.5423 -0.1997 20741TIP3 H118797 1.817 8.117 11.687 0.0456 0.3136 0.1689 20741TIP3 H218798 1.693 8.092 11.771 1.4712 -0.2267 2.2056 20742TIP3 OH218799 7.124 7.413 0.647 -0.0513 0.1414 0.2924 20742TIP3 H118800 7.194 7.381 0.590 0.3065 -0.6086 1.1361 20742TIP3 H218801 7.130 7.358 0.725 -1.9654 -0.3450 0.1363 20743TIP3 OH218802 9.522 5.704 0.592 0.1249 -0.0951 -0.4708 20743TIP3 H118803 9.613 5.710 0.623 0.5326 -0.1251 -1.6028 20743TIP3 H218804 9.479 5.648 0.656 1.8040 -3.0913 -1.7403 20744TIP3 OH218805 2.758 2.506 9.069 -0.6986 -0.5771 0.2837 20744TIP3 H118806 2.715 2.559 9.136 0.3380 -0.3915 0.8140 20744TIP3 H218807 2.739 2.552 8.987 -0.6100 0.0819 0.6288 20745TIP3 OH218808 7.493 5.041 9.923 -0.1636 -0.0078 -0.3073 20745TIP3 H118809 7.553 5.092 9.977 1.4072 0.7421 -2.5874 20745TIP3 H218810 7.509 4.950 9.948 1.6188 0.2167 -0.5255 20746TIP3 OH218811 1.629 3.579 3.361 -0.3912 -0.3615 0.0222 20746TIP3 H118812 1.616 3.527 3.441 -0.1910 0.2498 0.4604 20746TIP3 H218813 1.719 3.562 3.335 -0.2377 -0.0151 0.3256 20747TIP3 OH218814 5.634 1.860 2.124 -0.5683 0.0457 0.4689 20747TIP3 H118815 5.551 1.874 2.168 0.5666 -0.9566 3.1450 20747TIP3 H218816 5.697 1.848 2.195 1.9440 1.0874 -1.4405 20748TIP3 OH218817 2.157 7.008 1.651 0.2688 -0.5218 0.1312 20748TIP3 H118818 2.101 7.007 1.573 1.7025 -0.8292 -0.9565 20748TIP3 H218819 2.245 6.988 1.617 0.6928 -2.2315 2.0338 20749TIP3 OH218820 6.529 7.651 12.821 0.2066 0.1243 -0.3805 20749TIP3 H118821 6.590 7.724 12.811 -0.1028 0.2740 -1.2664 20749TIP3 H218822 6.560 7.586 12.758 -0.6435 0.2787 -0.9749 20750TIP3 OH218823 11.046 4.081 13.187 0.3829 0.7426 0.5184 20750TIP3 H118824 10.992 4.021 13.135 1.7563 -0.8586 0.8470 20750TIP3 H218825 10.993 4.101 13.264 1.3307 -3.5019 2.5719 20751TIP3 OH218826 8.296 7.044 2.106 -0.6621 0.2679 0.3869 20751TIP3 H118827 8.256 7.126 2.135 -1.3931 0.1168 -0.1682 20751TIP3 H218828 8.238 7.012 2.037 0.4879 0.1028 -0.5366 20752TIP3 OH218829 9.943 7.483 2.513 0.4172 0.0255 0.0632 20752TIP3 H118830 9.904 7.553 2.566 -0.3532 0.5858 -1.1853 20752TIP3 H218831 10.009 7.443 2.570 0.7209 1.6254 0.8903 20753TIP3 OH218832 3.957 4.795 0.062 -0.3306 -0.0775 -0.2041 20753TIP3 H118833 4.007 4.867 0.022 0.2394 0.2056 0.9762 20753TIP3 H218834 3.866 4.819 0.048 -0.1505 0.0662 -1.2301 20754TIP3 OH218835 0.284 4.976 3.093 -0.0566 -0.7171 0.3558 20754TIP3 H118836 0.358 4.927 3.129 -1.1574 -1.6822 1.3905 20754TIP3 H218837 0.246 4.917 3.028 0.1792 -0.1466 -0.3112 20755TIP3 OH218838 4.392 4.844 4.177 0.4011 -0.5257 0.0237 20755TIP3 H118839 4.486 4.832 4.169 0.3782 0.5084 -2.6123 20755TIP3 H218840 4.372 4.921 4.123 -1.8577 -0.2024 1.1825 20756TIP3 OH218841 10.591 10.005 9.707 0.3819 -0.5782 0.3007 20756TIP3 H118842 10.649 10.040 9.639 0.7702 1.9762 1.8233 20756TIP3 H218843 10.638 9.927 9.740 0.4176 -1.5735 -1.9172 20757TIP3 OH218844 8.964 4.036 10.701 0.0957 -0.0118 0.4968 20757TIP3 H118845 8.949 4.130 10.701 -1.2243 -0.1927 1.6459 20757TIP3 H218846 9.055 4.026 10.726 0.8692 0.9961 -1.6643 20758TIP3 OH218847 3.728 10.806 11.013 -0.2251 -0.4216 -0.7372 20758TIP3 H118848 3.756 10.890 11.049 -2.0429 -0.0110 -0.1779 20758TIP3 H218849 3.790 10.743 11.050 0.1513 0.4602 0.1920 20759TIP3 OH218850 8.528 0.017 13.350 0.2548 -0.1905 -0.2339 20759TIP3 H118851 8.433 0.002 13.347 0.1257 0.4811 0.3779 20759TIP3 H218852 8.548 0.029 13.442 0.3748 3.0634 -0.5867 20760TIP3 OH218853 7.410 3.413 4.168 -0.0686 0.1500 -0.0801 20760TIP3 H118854 7.316 3.407 4.150 -0.7359 1.1387 2.5878 20760TIP3 H218855 7.434 3.499 4.136 -0.6263 0.8207 1.2397 20761TIP3 OH218856 2.291 9.726 1.306 0.1186 0.6749 0.2159 20761TIP3 H118857 2.278 9.671 1.383 0.1977 2.0144 1.2163 20761TIP3 H218858 2.382 9.755 1.313 0.0350 1.0487 -0.2323 20762TIP3 OH218859 6.386 6.771 12.346 -0.5540 -0.0625 0.0969 20762TIP3 H118860 6.299 6.805 12.325 -1.2879 -1.7017 0.3165 20762TIP3 H218861 6.416 6.728 12.266 0.4207 1.1625 -0.2254 20763TIP3 OH218862 10.738 3.403 12.643 0.4309 0.1548 0.2428 20763TIP3 H118863 10.673 3.434 12.580 -1.0545 0.2241 1.7358 20763TIP3 H218864 10.732 3.465 12.716 2.9263 0.7609 0.0168 20764TIP3 OH218865 3.266 7.305 11.002 -0.0077 -0.7952 -0.2062 20764TIP3 H118866 3.178 7.323 10.968 -0.4159 -1.7673 0.3018 20764TIP3 H218867 3.324 7.325 10.929 -0.7577 -1.3630 -0.9773 20765TIP3 OH218868 3.818 6.136 4.017 0.0064 -0.1127 0.0599 20765TIP3 H118869 3.776 6.106 3.937 -2.5098 -0.2256 1.3095 20765TIP3 H218870 3.785 6.226 4.029 -0.3739 -0.4041 1.3679 20766TIP3 OH218871 6.464 10.742 1.692 0.1215 0.0408 0.3428 20766TIP3 H118872 6.510 10.660 1.675 -1.9834 -1.0645 -0.4865 20766TIP3 H218873 6.376 10.715 1.717 -0.1261 2.0428 1.8267 20767TIP3 OH218874 7.155 5.109 10.601 0.0742 -0.1891 -0.5686 20767TIP3 H118875 7.077 5.072 10.643 0.0605 0.4123 -0.0471 20767TIP3 H218876 7.224 5.045 10.618 -0.5030 -1.1974 -1.8547 20768TIP3 OH218877 9.969 4.841 10.000 0.0060 0.1407 0.1587 20768TIP3 H118878 9.880 4.860 9.972 -0.0582 -0.0980 0.1984 20768TIP3 H218879 10.008 4.793 9.927 1.2308 3.1963 -1.3914 20769TIP3 OH218880 11.261 4.533 3.377 -0.1499 -0.0458 -0.0659 20769TIP3 H118881 11.196 4.511 3.444 0.1699 -1.2523 -0.1370 20769TIP3 H218882 11.209 4.576 3.308 -0.7764 -0.4055 0.1682 20770TIP3 OH218883 7.354 5.191 2.048 0.0579 0.6355 -0.7010 20770TIP3 H118884 7.386 5.236 2.127 -2.4842 2.4664 -0.5754 20770TIP3 H218885 7.323 5.106 2.080 2.7074 -0.3248 -0.4988 20771TIP3 OH218886 0.091 9.406 12.473 -0.2383 0.3858 -0.5588 20771TIP3 H118887 0.131 9.344 12.411 0.3753 -0.2063 0.4017 20771TIP3 H218888 0.157 9.475 12.483 0.2069 -0.1475 0.3563 20772TIP3 OH218889 5.928 9.742 4.219 0.1888 -0.4084 -0.4297 20772TIP3 H118890 5.965 9.829 4.236 1.6672 -1.0411 -0.2907 20772TIP3 H218891 5.872 9.754 4.142 1.6270 0.3714 -1.4051 20773TIP3 OH218892 11.177 2.816 9.004 -0.0633 -0.2641 -0.6403 20773TIP3 H118893 11.243 2.814 9.073 -0.2827 -3.6224 -0.3742 20773TIP3 H218894 11.189 2.901 8.963 1.6317 0.9157 2.0171 20774TIP3 OH218895 0.424 4.298 1.385 0.2677 -0.3865 -0.4495 20774TIP3 H118896 0.371 4.348 1.323 0.1551 -0.8462 -0.7284 20774TIP3 H218897 0.462 4.365 1.443 -1.2493 -0.0826 0.2637 20775TIP3 OH218898 9.076 2.453 0.479 0.1783 0.1402 -0.3773 20775TIP3 H118899 9.107 2.394 0.410 2.2683 1.8293 -0.9729 20775TIP3 H218900 9.131 2.434 0.554 2.9205 3.0995 -1.4138 20776TIP3 OH218901 7.702 10.888 11.142 0.2310 -0.3545 0.0101 20776TIP3 H118902 7.639 10.950 11.105 1.1785 0.2787 -0.5926 20776TIP3 H218903 7.748 10.852 11.066 1.3596 0.0413 0.4845 20777TIP3 OH218904 0.967 8.097 12.658 0.0578 0.7386 0.2808 20777TIP3 H118905 0.978 8.172 12.601 2.4515 0.5900 0.4602 20777TIP3 H218906 1.055 8.078 12.691 -0.6388 -1.4674 1.0812 20778TIP3 OH218907 6.145 9.001 13.156 -0.3025 0.1206 0.1834 20778TIP3 H118908 6.117 8.963 13.239 1.9464 -2.7417 -0.1876 20778TIP3 H218909 6.229 9.042 13.177 0.6630 -1.2945 -0.7170 20779TIP3 OH218910 6.916 6.856 11.130 -0.1313 -0.0071 1.0636 20779TIP3 H118911 6.996 6.804 11.124 -0.4179 -0.2952 -1.5201 20779TIP3 H218912 6.945 6.940 11.166 1.5162 0.1902 -0.5892 20780TIP3 OH218913 7.476 7.681 9.312 -0.1708 0.3502 -0.1492 20780TIP3 H118914 7.544 7.657 9.249 -0.4870 -0.3776 -0.2242 20780TIP3 H218915 7.516 7.748 9.367 0.8959 -0.6607 0.3307 20781TIP3 OH218916 7.950 8.117 13.557 0.5543 0.2448 0.1543 20781TIP3 H118917 8.004 8.040 13.540 0.8966 0.9683 -2.5862 20781TIP3 H218918 7.951 8.127 13.652 0.2728 -3.2313 0.6583 20782TIP3 OH218919 9.225 3.784 1.180 0.2820 -0.4958 0.3914 20782TIP3 H118920 9.248 3.802 1.089 3.2295 -1.3481 0.8687 20782TIP3 H218921 9.219 3.689 1.185 -0.6159 -0.4234 0.9674 20783TIP3 OH218922 3.488 6.849 0.958 0.3803 0.1911 0.0209 20783TIP3 H118923 3.413 6.894 0.997 0.3268 -0.7211 1.0510 20783TIP3 H218924 3.536 6.916 0.911 0.6628 1.4759 2.0293 20784TIP3 OH218925 1.416 3.420 12.643 0.2060 0.1897 0.6586 20784TIP3 H118926 1.391 3.506 12.608 -2.4730 -1.2131 -1.2416 20784TIP3 H218927 1.504 3.405 12.611 -0.6039 0.8031 -2.0582 20785TIP3 OH218928 8.270 7.234 11.981 0.1663 0.8587 -0.6292 20785TIP3 H118929 8.345 7.287 11.953 1.2488 -0.6719 -0.7508 20785TIP3 H218930 8.258 7.170 11.911 -0.6175 0.4413 -0.1310 20786TIP3 OH218931 8.635 6.286 10.563 -0.3288 0.3404 -0.1884 20786TIP3 H118932 8.668 6.298 10.652 -2.2071 -2.1764 0.9944 20786TIP3 H218933 8.626 6.374 10.528 -0.1302 1.4511 2.3664 20787TIP3 OH218934 4.704 6.455 11.810 0.4816 0.2056 -0.8436 20787TIP3 H118935 4.619 6.498 11.803 0.9629 0.9466 -2.5657 20787TIP3 H218936 4.731 6.472 11.901 1.4069 5.2056 -1.7334 20788TIP3 OH218937 6.570 11.489 1.364 -0.3664 0.0382 -0.0821 20788TIP3 H118938 6.557 11.488 1.459 -2.2958 -1.6039 -0.2950 20788TIP3 H218939 6.665 11.487 1.353 -0.0637 0.9555 1.7787 20789TIP3 OH218940 1.381 6.581 12.150 0.0851 -0.1468 0.3269 20789TIP3 H118941 1.420 6.542 12.071 -0.5118 -0.0241 -0.0343 20789TIP3 H218942 1.432 6.544 12.222 0.2162 -0.7723 -0.0763 20790TIP3 OH218943 3.267 8.502 1.516 -0.4046 0.4718 0.6454 20790TIP3 H118944 3.317 8.543 1.587 0.3694 0.7337 -0.0394 20790TIP3 H218945 3.175 8.512 1.542 -0.1589 1.2717 1.2213 20791TIP3 OH218946 2.626 5.351 3.193 -0.1219 0.1479 0.2378 20791TIP3 H118947 2.690 5.320 3.257 -0.7501 -1.6628 0.0385 20791TIP3 H218948 2.670 5.339 3.109 -0.7812 -1.4085 0.0758 20792TIP3 OH218949 6.422 4.564 11.574 -0.2879 0.5821 -0.1018 20792TIP3 H118950 6.494 4.560 11.511 0.5577 -0.5732 0.8672 20792TIP3 H218951 6.343 4.575 11.521 0.4663 0.4258 -1.2922 20793TIP3 OH218952 1.636 4.005 2.090 -0.0588 -0.5155 0.0113 20793TIP3 H118953 1.624 4.087 2.041 -0.4274 -0.5252 0.0831 20793TIP3 H218954 1.548 3.982 2.120 -0.1800 -1.6188 -1.1015 20794TIP3 OH218955 3.459 7.275 0.104 -0.0316 0.3728 0.1331 20794TIP3 H118956 3.455 7.199 0.045 -0.9353 -1.0759 1.9412 20794TIP3 H218957 3.427 7.348 0.051 -0.1370 -0.7033 -1.3688 20795TIP3 OH218958 6.105 8.232 10.492 0.0936 -0.1744 -0.3915 20795TIP3 H118959 6.095 8.265 10.581 2.0927 0.1473 -0.2367 20795TIP3 H218960 6.017 8.235 10.455 -0.4094 1.8531 0.8267 20796TIP3 OH218961 3.271 2.793 13.065 -0.3682 -0.0850 0.4623 20796TIP3 H118962 3.256 2.877 13.109 -0.6486 0.7422 -1.1383 20796TIP3 H218963 3.234 2.805 12.977 0.4228 -1.5675 -0.1036 20797TIP3 OH218964 8.582 6.983 8.793 -0.5038 0.2448 -0.0619 20797TIP3 H118965 8.512 6.962 8.855 -0.6989 1.8836 0.3170 20797TIP3 H218966 8.645 7.033 8.845 -0.8140 1.9230 -1.2213 20798TIP3 OH218967 0.887 0.840 2.699 -0.2478 -0.3003 0.5257 20798TIP3 H118968 0.795 0.830 2.721 -0.1609 -2.2126 0.1848 20798TIP3 H218969 0.889 0.838 2.603 0.1502 -0.1336 0.5261 20799TIP3 OH218970 8.662 4.790 4.325 0.3433 0.0559 -0.1599 20799TIP3 H118971 8.744 4.744 4.306 -0.0246 -1.4702 1.5787 20799TIP3 H218972 8.605 4.722 4.362 -1.6488 1.1285 -1.1086 20800TIP3 OH218973 3.465 9.068 0.591 0.5841 -0.2161 0.7780 20800TIP3 H118974 3.492 8.976 0.591 -0.5547 -0.5795 0.5881 20800TIP3 H218975 3.389 9.070 0.532 0.0578 0.6742 1.4585 20801TIP3 OH218976 6.423 6.720 3.143 0.5908 -0.1140 -0.7413 20801TIP3 H118977 6.440 6.814 3.136 -0.3395 0.0834 -0.5667 20801TIP3 H218978 6.491 6.679 3.090 0.7821 0.6806 -1.1295 20802TIP3 OH218979 9.254 11.011 13.083 -0.0322 0.2697 0.5809 20802TIP3 H118980 9.166 10.987 13.112 0.2419 0.4130 1.5610 20802TIP3 H218981 9.309 10.937 13.110 0.3755 0.8015 1.2234 20803TIP3 OH218982 5.621 4.406 12.420 -0.0005 -0.2750 -0.3851 20803TIP3 H118983 5.712 4.428 12.398 0.0106 2.9287 2.1377 20803TIP3 H218984 5.571 4.481 12.388 -1.1997 -0.2065 1.5351 20804TIP3 OH218985 5.748 11.147 10.510 0.1671 0.1035 0.1947 20804TIP3 H118986 5.673 11.171 10.563 -0.6183 0.3935 -0.9992 20804TIP3 H218987 5.821 11.142 10.571 -0.1056 3.1547 0.9223 20805TIP3 OH218988 0.111 10.169 9.070 -0.4817 -0.3287 -0.3617 20805TIP3 H118989 0.187 10.224 9.056 -0.6848 0.7979 2.4428 20805TIP3 H218990 0.043 10.207 9.014 -0.4032 1.9033 0.9446 20806TIP3 OH218991 5.402 3.748 0.431 -0.3752 -0.0388 -0.1715 20806TIP3 H118992 5.379 3.655 0.428 -0.4066 -0.0276 -0.2778 20806TIP3 H218993 5.371 3.777 0.517 0.0829 -0.2439 0.0666 20807TIP3 OH218994 2.044 11.183 12.148 -0.6591 -0.3783 -0.3766 20807TIP3 H118995 2.015 11.189 12.239 0.6361 1.4123 -0.0291 20807TIP3 H218996 2.139 11.175 12.153 -0.6537 -1.4379 -1.5804 20808TIP3 OH218997 10.067 3.916 11.368 -0.0878 0.3612 -0.3455 20808TIP3 H118998 10.018 3.880 11.442 0.1278 1.2684 0.2574 20808TIP3 H218999 10.000 3.947 11.308 -0.2687 -0.6232 -0.6682 20809TIP3 OH219000 8.453 10.341 4.571 -0.2107 0.0732 -0.4734 20809TIP3 H119001 8.433 10.434 4.566 1.6397 0.4822 -1.2997 20809TIP3 H219002 8.433 10.307 4.484 1.4503 0.2756 -0.9809 20810TIP3 OH219003 3.609 11.061 12.481 0.0358 0.1614 0.3252 20810TIP3 H119004 3.572 11.115 12.411 -0.5297 1.5499 1.6474 20810TIP3 H219005 3.629 11.122 12.552 0.6595 -1.1852 1.3702 20811TIP3 OH219006 0.887 6.543 13.273 -0.2131 0.2695 0.1482 20811TIP3 H119007 0.962 6.595 13.302 0.4080 -1.6758 2.3716 20811TIP3 H219008 0.873 6.569 13.182 1.5037 2.5590 0.4523 20812TIP3 OH219009 5.559 10.471 1.194 0.5339 -0.0331 0.0266 20812TIP3 H119010 5.574 10.558 1.231 -1.1139 -0.2285 1.2322 20812TIP3 H219011 5.509 10.488 1.114 -1.8072 0.0611 1.4397 20813TIP3 OH219012 6.590 3.399 10.451 0.3256 0.2809 0.3038 20813TIP3 H119013 6.535 3.346 10.508 -2.0328 1.3240 -0.8696 20813TIP3 H219014 6.656 3.436 10.509 -0.5650 -0.5367 1.9091 20814TIP3 OH219015 4.662 10.127 9.862 0.6672 -0.6938 0.1582 20814TIP3 H119016 4.707 10.119 9.946 -1.6831 0.1303 1.5900 20814TIP3 H219017 4.719 10.184 9.810 2.5893 -1.9127 0.8152 20815TIP3 OH219018 0.938 1.096 1.073 -0.2038 0.2327 -0.0087 20815TIP3 H119019 1.015 1.110 1.018 -0.2459 1.6648 0.2442 20815TIP3 H219020 0.891 1.024 1.031 -0.3480 1.3959 -1.9802 20816TIP3 OH219021 5.448 10.945 0.888 0.1522 -0.1282 0.2590 20816TIP3 H119022 5.377 11.008 0.876 0.2953 0.3178 1.6121 20816TIP3 H219023 5.487 10.969 0.972 1.4041 -0.8627 -0.0962 20817TIP3 OH219024 7.919 8.688 1.130 0.1627 -0.4784 0.2607 20817TIP3 H119025 7.857 8.757 1.106 0.3097 -0.4864 -0.1548 20817TIP3 H219026 8.003 8.717 1.094 0.4749 -0.3050 1.1110 20818TIP3 OH219027 7.352 2.883 4.675 0.0015 0.1841 0.6518 20818TIP3 H119028 7.362 2.810 4.614 -0.1711 0.6953 -0.0001 20818TIP3 H219029 7.291 2.850 4.741 -1.6751 0.3786 -0.7089 20819TIP3 OH219030 4.197 1.963 9.688 -0.0578 1.1543 -0.5557 20819TIP3 H119031 4.107 1.975 9.659 0.0658 1.7532 -0.7136 20819TIP3 H219032 4.208 2.026 9.760 -0.8391 -1.4062 1.9681 20820TIP3 OH219033 9.073 2.125 12.931 -0.2300 -0.2753 -0.2891 20820TIP3 H119034 9.042 2.199 12.879 0.0213 0.0190 -0.0237 20820TIP3 H219035 9.151 2.158 12.975 -0.2810 -0.6120 0.0537 20821TIP3 OH219036 8.623 8.992 9.238 0.6056 0.3310 -0.5576 20821TIP3 H119037 8.611 9.057 9.169 0.4473 0.5652 -0.3142 20821TIP3 H219038 8.652 8.913 9.193 -0.6879 0.1065 -1.0224 20822TIP3 OH219039 4.887 2.702 2.332 0.0626 0.6009 -0.2018 20822TIP3 H119040 4.895 2.790 2.294 1.7876 0.3944 -0.3758 20822TIP3 H219041 4.943 2.705 2.410 -1.6511 0.3208 1.0998 20823TIP3 OH219042 6.129 1.415 4.027 0.2044 -0.1256 -0.0296 20823TIP3 H119043 6.138 1.346 3.961 1.4734 0.4705 -0.5267 20823TIP3 H219044 6.086 1.486 3.981 -0.5319 -0.3459 0.3056 20824TIP3 OH219045 8.680 3.458 10.435 0.2329 0.1536 -0.1419 20824TIP3 H119046 8.763 3.415 10.456 -0.4006 -1.4799 -0.8293 20824TIP3 H219047 8.662 3.515 10.510 1.8097 0.3002 0.1472 20825TIP3 OH219048 4.386 1.774 10.786 0.1711 -0.4550 -0.8907 20825TIP3 H119049 4.384 1.847 10.724 -1.9700 0.3316 0.0294 20825TIP3 H219050 4.300 1.733 10.779 -0.0894 -0.4392 1.4204 20826TIP3 OH219051 2.752 4.044 1.216 -0.1077 -0.0828 0.4668 20826TIP3 H119052 2.740 3.950 1.224 -0.2134 -0.3737 -2.0988 20826TIP3 H219053 2.844 4.059 1.238 0.1357 -0.9217 0.0562 20827TIP3 OH219054 6.172 10.066 2.689 0.6364 -0.3957 -0.0931 20827TIP3 H119055 6.087 10.082 2.729 0.4396 -1.2815 -0.1466 20827TIP3 H219056 6.190 10.145 2.638 0.2651 0.1697 0.6422 20828TIP3 OH219057 0.639 1.956 1.648 -0.4389 -0.6526 0.1317 20828TIP3 H119058 0.678 1.890 1.591 0.3621 -0.4952 0.4811 20828TIP3 H219059 0.614 1.909 1.727 0.9432 -0.4182 0.7487 20829TIP3 OH219060 4.189 10.557 11.570 0.2138 -0.2794 0.3866 20829TIP3 H119061 4.277 10.577 11.539 -0.0864 -0.4568 -0.6142 20829TIP3 H219062 4.146 10.642 11.578 0.5187 -0.1796 1.0395 20830TIP3 OH219063 0.328 5.755 12.292 0.0613 0.2118 0.0356 20830TIP3 H119064 0.273 5.828 12.319 1.8309 1.8817 -0.6329 20830TIP3 H219065 0.280 5.712 12.221 -0.6103 1.2752 -0.1692 20831TIP3 OH219066 10.159 4.483 10.064 -0.3288 -0.3587 0.3803 20831TIP3 H119067 10.067 4.504 10.047 -0.5100 -2.0268 -0.9781 20831TIP3 H219068 10.156 4.403 10.116 0.3504 -0.4539 0.2837 20832TIP3 OH219069 6.287 11.220 10.493 0.3288 0.5975 0.1919 20832TIP3 H119070 6.352 11.177 10.550 1.0490 0.6927 -0.5430 20832TIP3 H219071 6.337 11.248 10.417 -1.0707 -1.9284 -1.8013 20833TIP3 OH219072 0.033 2.668 2.292 -0.0046 0.1998 -0.8309 20833TIP3 H119073 0.070 2.582 2.272 0.6272 0.1531 0.4140 20833TIP3 H219074 0.104 2.715 2.336 -0.9148 0.6683 0.1940 20834TIP3 OH219075 5.515 2.479 4.200 0.7735 0.2368 -0.0011 20834TIP3 H119076 5.455 2.405 4.201 0.9464 0.0957 -0.1916 20834TIP3 H219077 5.568 2.469 4.279 -0.0661 0.8653 0.6648 20835TIP3 OH219078 8.912 5.757 11.964 0.0511 -0.1546 0.6300 20835TIP3 H119079 9.005 5.768 11.980 -0.0112 0.0832 0.8308 20835TIP3 H219080 8.869 5.822 12.020 -0.2765 -0.8534 1.2189 20836TIP3 OH219081 6.846 5.285 10.232 -0.8578 0.5425 -0.3772 20836TIP3 H119082 6.917 5.243 10.281 -0.8215 -0.9698 -1.6519 20836TIP3 H219083 6.890 5.333 10.162 -1.0368 0.4428 -0.5593 20837TIP3 OH219084 7.278 2.951 11.989 -0.3065 0.3699 0.4805 20837TIP3 H119085 7.305 2.993 12.070 -2.0104 1.0802 0.7431 20837TIP3 H219086 7.357 2.949 11.935 -0.0436 3.9752 0.4515 20838TIP3 OH219087 0.571 6.712 2.087 -0.0281 -0.0541 0.9816 20838TIP3 H119088 0.597 6.797 2.051 0.4042 0.4934 2.5052 20838TIP3 H219089 0.478 6.722 2.108 -0.4106 -0.5445 -0.4107 20839TIP3 OH219090 10.993 0.249 0.776 0.4828 0.7537 0.7729 20839TIP3 H119091 10.954 0.273 0.861 0.0484 -0.6398 1.0022 20839TIP3 H219092 10.924 0.266 0.712 0.3931 0.7041 0.8557 20840TIP3 OH219093 2.083 5.253 3.820 -0.5039 0.2788 -0.1306 20840TIP3 H119094 2.073 5.184 3.886 0.4889 0.7262 0.5165 20840TIP3 H219095 2.080 5.207 3.737 -0.1981 -0.5095 0.2794 20841TIP3 OH219096 7.487 3.633 2.886 0.1549 -0.1590 -0.2179 20841TIP3 H119097 7.541 3.555 2.895 1.3403 0.7218 0.5843 20841TIP3 H219098 7.424 3.611 2.818 0.8634 -1.5909 -0.4357 20842TIP3 OH219099 8.563 2.457 0.440 0.0833 0.2304 -0.8220 20842TIP3 H119100 8.618 2.514 0.385 1.6883 -0.3292 0.1366 20842TIP3 H219101 8.625 2.398 0.482 -1.4338 -1.4683 -0.8713 20843TIP3 OH219102 0.410 9.355 4.611 -0.5126 -0.2173 0.0778 20843TIP3 H119103 0.471 9.410 4.660 1.4731 -1.1838 -1.1684 20843TIP3 H219104 0.399 9.276 4.665 0.0339 -0.3974 -0.0637 20844TIP3 OH219105 1.203 1.238 10.444 0.5085 0.5459 -0.2149 20844TIP3 H119106 1.145 1.261 10.371 0.8184 -0.3632 -0.7782 20844TIP3 H219107 1.188 1.144 10.457 0.3152 0.7340 1.0374 20845TIP3 OH219108 10.899 7.698 2.555 0.1093 -0.2793 0.1897 20845TIP3 H119109 10.971 7.760 2.568 -1.2898 1.2400 1.0847 20845TIP3 H219110 10.863 7.721 2.469 -0.9459 0.7848 0.8847 20846TIP3 OH219111 10.059 3.789 10.266 0.3070 0.4837 0.4081 20846TIP3 H119112 10.084 3.877 10.294 -0.1464 0.3471 1.2651 20846TIP3 H219113 9.971 3.776 10.301 -0.0665 0.0967 -0.6430 20847TIP3 OH219114 1.752 4.958 2.075 -0.3317 -0.2859 -0.6286 20847TIP3 H119115 1.816 4.991 2.011 0.3652 0.1006 0.2488 20847TIP3 H219116 1.718 5.037 2.117 -1.5869 -0.4697 -1.2541 20848TIP3 OH219117 9.679 4.483 12.050 0.0829 0.2882 0.0977 20848TIP3 H119118 9.621 4.457 11.978 -0.6955 -0.1675 0.8661 20848TIP3 H219119 9.625 4.471 12.129 1.4808 -0.9635 0.9065 20849TIP3 OH219120 10.887 4.368 12.828 -0.0950 0.0146 -0.2517 20849TIP3 H119121 10.896 4.305 12.757 -0.1410 0.4727 -0.6705 20849TIP3 H219122 10.809 4.419 12.806 -0.0323 0.2475 0.0536 20850TIP3 OH219123 7.102 6.415 10.043 0.6065 0.3073 0.3798 20850TIP3 H119124 7.073 6.389 10.131 0.9285 0.4732 0.5403 20850TIP3 H219125 7.030 6.468 10.009 -0.3035 -1.2253 -0.1812 20851TIP3 OH219126 8.983 10.470 0.538 -0.4026 0.1963 -0.0986 20851TIP3 H119127 9.024 10.552 0.565 -1.0191 0.7626 -0.8457 20851TIP3 H219128 9.052 10.422 0.492 0.1192 0.0393 0.8251 20852TIP3 OH219129 1.432 9.578 3.437 0.3308 -0.0547 -0.0184 20852TIP3 H119130 1.398 9.629 3.364 -0.4046 0.5660 0.7304 20852TIP3 H219131 1.436 9.489 3.404 -1.4787 -0.0616 -0.3577 20853TIP3 OH219132 1.472 9.736 10.625 0.2558 0.2011 -0.1681 20853TIP3 H119133 1.560 9.744 10.662 -0.1971 0.9087 0.8264 20853TIP3 H219134 1.472 9.794 10.549 1.1342 -1.0749 -1.1634 20854TIP3 OH219135 4.137 5.929 1.902 0.1616 -0.2937 -0.1380 20854TIP3 H119136 4.097 5.987 1.966 0.9579 -1.1003 1.1407 20854TIP3 H219137 4.198 5.984 1.854 -1.1795 0.5537 -0.9566 20855TIP3 OH219138 10.309 3.348 0.351 0.4111 0.5210 -0.2131 20855TIP3 H119139 10.266 3.433 0.342 -2.0054 -0.7427 -1.3521 20855TIP3 H219140 10.318 3.336 0.446 -2.5630 0.5354 0.1588 20856TIP3 OH219141 8.407 3.914 4.184 -0.3735 -0.6894 -0.0065 20856TIP3 H119142 8.334 3.870 4.228 -1.6134 -0.1892 -1.4603 20856TIP3 H219143 8.391 3.898 4.090 -0.5345 2.2559 -0.5622 20857TIP3 OH219144 0.095 10.722 11.857 -0.6755 -0.3039 -0.0810 20857TIP3 H119145 0.122 10.794 11.800 0.2041 1.1420 2.0286 20857TIP3 H219146 0.002 10.739 11.875 -0.5564 0.1251 0.1436 20858TIP3 OH219147 10.629 9.327 3.350 0.0492 -0.3243 -0.0774 20858TIP3 H119148 10.652 9.236 3.334 1.2930 -0.4645 2.1004 20858TIP3 H219149 10.663 9.374 3.273 -0.2725 -1.6124 -1.0409 20859TIP3 OH219150 8.197 10.965 13.175 -0.0127 0.0137 0.2093 20859TIP3 H119151 8.152 11.026 13.234 -0.9031 -1.4854 1.1315 20859TIP3 H219152 8.228 10.895 13.232 0.8230 -0.5053 -0.8510 20860TIP3 OH219153 8.984 6.054 0.479 0.2424 -0.0650 -0.7130 20860TIP3 H119154 8.945 6.140 0.463 -1.2221 -0.9360 -2.1390 20860TIP3 H219155 9.066 6.056 0.429 1.6659 1.4272 1.4972 20861TIP3 OH219156 6.381 10.787 0.736 -0.3777 0.7766 0.1313 20861TIP3 H119157 6.286 10.797 0.731 -0.2873 1.1557 -1.3214 20861TIP3 H219158 6.415 10.845 0.669 0.8577 0.2489 0.2691 20862TIP3 OH219159 2.259 0.762 9.480 0.5872 0.0251 0.6066 20862TIP3 H119160 2.267 0.798 9.569 -2.4840 0.3764 0.8298 20862TIP3 H219161 2.254 0.839 9.424 -1.0610 -0.0717 0.5673 20863TIP3 OH219162 6.734 3.791 2.188 0.0258 0.0345 -0.0864 20863TIP3 H119163 6.665 3.725 2.193 -0.7031 0.7395 -0.5941 20863TIP3 H219164 6.756 3.809 2.279 -0.9848 0.3353 0.1072 20864TIP3 OH219165 10.313 4.714 4.139 -0.2117 -0.1004 0.0604 20864TIP3 H119166 10.245 4.779 4.149 -1.2859 -1.4609 2.3595 20864TIP3 H219167 10.273 4.646 4.084 -1.1940 -1.4017 2.2773 20865TIP3 OH219168 10.792 2.006 13.212 -0.0670 0.6447 0.2982 20865TIP3 H119169 10.732 2.078 13.195 -0.6813 -0.0221 -0.4964 20865TIP3 H219170 10.791 1.995 13.307 -1.1533 0.7075 0.3059 20866TIP3 OH219171 9.874 8.738 0.862 -0.3293 0.1798 -0.2772 20866TIP3 H119172 9.955 8.688 0.871 -1.2716 -1.2368 0.5490 20866TIP3 H219173 9.895 8.806 0.798 1.2640 -0.6655 -0.6858 20867TIP3 OH219174 8.499 8.958 2.129 -0.0747 0.3574 0.2618 20867TIP3 H119175 8.409 8.990 2.122 -0.2125 0.1268 0.9023 20867TIP3 H219176 8.552 9.026 2.088 -0.4378 1.0599 0.9186 20868TIP3 OH219177 0.764 0.436 10.325 -0.4134 0.2134 -0.4311 20868TIP3 H119178 0.753 0.370 10.256 -1.7213 1.2309 -1.2462 20868TIP3 H219179 0.683 0.430 10.376 -0.6255 1.2618 -0.6174 20869TIP3 OH219180 8.385 4.330 3.611 0.2625 0.0495 -0.0177 20869TIP3 H119181 8.456 4.394 3.610 -0.4070 0.8374 0.9475 20869TIP3 H219182 8.333 4.353 3.687 -1.4570 -0.0576 -1.1125 20870TIP3 OH219183 8.777 2.266 1.607 -0.2865 -0.1273 0.2640 20870TIP3 H119184 8.793 2.174 1.589 -2.4658 -0.2582 -1.4712 20870TIP3 H219185 8.698 2.266 1.662 0.1135 0.6937 0.8566 20871TIP3 OH219186 11.403 8.782 1.563 0.4609 -0.7314 -0.6144 20871TIP3 H119187 11.314 8.752 1.581 0.4438 0.0484 0.6821 20871TIP3 H219188 11.405 8.872 1.595 1.7441 -0.7670 -0.5424 20872TIP3 OH219189 6.208 0.410 13.353 -0.0083 0.0051 0.6581 20872TIP3 H119190 6.137 0.346 13.355 -1.7820 1.7551 -0.8838 20872TIP3 H219191 6.210 0.440 13.262 -0.2453 3.0863 1.5497 20873TIP3 OH219192 9.882 5.255 2.645 0.6604 0.1028 -0.2357 20873TIP3 H119193 9.928 5.315 2.703 0.8631 -0.6927 0.4573 20873TIP3 H219194 9.924 5.265 2.560 0.4170 1.2247 -0.2308 20874TIP3 OH219195 0.269 2.293 2.623 -0.5096 0.4384 0.0886 20874TIP3 H119196 0.349 2.313 2.673 -0.4920 -1.0009 0.6862 20874TIP3 H219197 0.270 2.198 2.613 -1.2673 0.5533 -1.4354 20875TIP3 OH219198 1.264 9.224 3.124 0.4116 -0.1147 0.4135 20875TIP3 H119199 1.268 9.266 3.039 1.6384 -0.3194 0.3497 20875TIP3 H219200 1.177 9.244 3.158 -0.8249 -1.5724 -1.6694 20876TIP3 OH219201 0.686 6.705 4.662 0.2120 0.6993 0.2191 20876TIP3 H119202 0.778 6.723 4.645 0.2618 0.8919 0.6920 20876TIP3 H219203 0.677 6.611 4.649 0.5635 0.6126 0.5795 20877TIP3 OH219204 5.781 5.959 1.298 0.6171 0.5335 0.1317 20877TIP3 H119205 5.832 5.902 1.356 -1.5451 -1.8766 -0.1582 20877TIP3 H219206 5.802 5.928 1.210 0.8563 1.4966 -0.1559 20878TIP3 OH219207 8.014 6.030 9.756 0.3574 -0.0082 -0.2305 20878TIP3 H119208 8.053 6.027 9.669 -0.5602 -1.2157 -0.6331 20878TIP3 H219209 8.051 6.108 9.797 1.1223 0.3420 -1.5462 20879TIP3 OH219210 8.948 10.741 10.145 -0.1539 -0.5202 0.1521 20879TIP3 H119211 8.856 10.715 10.140 -0.5116 0.9175 -2.4220 20879TIP3 H219212 8.946 10.833 10.172 0.4746 -0.2604 -0.6498 20880TIP3 OH219213 7.281 10.570 0.411 -0.4116 0.9685 -0.5743 20880TIP3 H119214 7.210 10.506 0.405 0.6091 -0.2151 -0.3213 20880TIP3 H219215 7.264 10.631 0.339 -1.6683 0.6990 -0.5258 20881TIP3 OH219216 8.079 1.892 8.906 -0.2222 -0.7317 -0.1262 20881TIP3 H119217 8.174 1.883 8.920 0.0992 -1.5804 -2.3753 20881TIP3 H219218 8.041 1.816 8.950 0.3078 -1.1531 -0.3759 20882TIP3 OH219219 5.282 10.397 2.956 0.5750 0.1298 0.3422 20882TIP3 H119220 5.256 10.394 3.048 -0.4230 -1.4962 0.0490 20882TIP3 H219221 5.232 10.470 2.920 0.0436 0.0277 0.8497 20883TIP3 OH219222 4.860 2.060 0.043 -0.3947 -0.0279 0.3216 20883TIP3 H119223 4.812 2.119 -0.015 0.0273 0.1799 0.1834 20883TIP3 H219224 4.952 2.073 0.020 -0.2596 -0.3047 0.6992 20884TIP3 OH219225 3.753 9.802 4.538 -0.5844 -0.5889 0.5247 20884TIP3 H119226 3.674 9.768 4.580 0.9366 -3.1658 1.4920 20884TIP3 H219227 3.825 9.754 4.579 1.3241 -0.1938 -2.1057 20885TIP3 OH219228 2.852 3.368 11.828 0.5736 -0.7551 0.5502 20885TIP3 H119229 2.908 3.319 11.888 0.3528 -0.3217 1.1168 20885TIP3 H219230 2.773 3.315 11.819 0.6542 -0.8749 0.5552 20886TIP3 OH219231 6.497 2.158 0.801 -0.1901 0.0279 0.5688 20886TIP3 H119232 6.499 2.251 0.823 0.1309 0.0200 0.5769 20886TIP3 H219233 6.515 2.155 0.707 2.5637 -0.1724 1.0159 20887TIP3 OH219234 0.989 2.533 12.914 -0.3396 0.0069 -0.2709 20887TIP3 H119235 1.079 2.501 12.916 0.1091 1.2242 -0.3640 20887TIP3 H219236 0.937 2.460 12.948 0.6612 -0.7421 -0.2988 20888TIP3 OH219237 9.027 7.942 3.254 0.4665 0.1951 0.5029 20888TIP3 H119238 9.109 7.921 3.299 2.3163 1.2240 -2.1660 20888TIP3 H219239 9.025 7.883 3.179 -0.9642 0.6025 0.1877 20889TIP3 OH219240 8.172 5.927 12.815 0.5872 -0.1268 -0.0744 20889TIP3 H119241 8.258 5.954 12.785 0.9466 -0.9592 0.1843 20889TIP3 H219242 8.131 6.008 12.847 0.6493 0.5666 -1.6336 20890TIP3 OH219243 6.731 6.334 3.967 0.0361 -0.1227 -0.0894 20890TIP3 H119244 6.767 6.398 4.029 1.3256 -0.6865 -0.2063 20890TIP3 H219245 6.737 6.250 4.013 1.4456 -0.6180 -1.1038 20891TIP3 OH219246 2.439 7.783 11.146 0.2870 -0.2862 -0.0399 20891TIP3 H119247 2.375 7.719 11.177 0.8459 -0.6258 0.4190 20891TIP3 H219248 2.481 7.815 11.225 2.2921 -1.7619 -0.4392 20892TIP3 OH219249 5.741 0.979 4.173 -0.3984 -0.1493 -0.2066 20892TIP3 H119250 5.780 1.009 4.255 -0.1026 -0.1757 -0.3384 20892TIP3 H219251 5.699 1.057 4.136 -1.3598 -0.3440 0.4375 20893TIP3 OH219252 4.987 8.554 2.556 -0.4300 -0.1698 -0.2995 20893TIP3 H119253 5.042 8.585 2.627 0.5863 0.6413 -1.3914 20893TIP3 H219254 4.903 8.597 2.570 -0.0322 0.5149 0.0362 20894TIP3 OH219255 6.645 7.994 9.861 -0.1516 0.0863 -0.1830 20894TIP3 H119256 6.564 8.022 9.819 -0.4231 -1.6881 -0.9296 20894TIP3 H219257 6.695 7.952 9.791 1.4337 1.1419 0.2646 20895TIP3 OH219258 0.711 4.727 9.840 -0.0004 1.0730 0.1309 20895TIP3 H119259 0.622 4.698 9.860 0.2253 1.1536 1.3534 20895TIP3 H219260 0.740 4.668 9.770 -0.3716 -0.1715 0.9860 20896TIP3 OH219261 1.829 9.069 3.341 -0.5162 -0.3786 -0.0517 20896TIP3 H119262 1.790 9.131 3.404 -1.1086 1.3367 -1.9860 20896TIP3 H219263 1.797 8.983 3.370 -3.1036 0.6231 0.3940 20897TIP3 OH219264 0.326 4.853 11.442 -0.2520 -0.0624 -0.3717 20897TIP3 H119265 0.361 4.779 11.491 -1.3512 1.0958 2.3742 20897TIP3 H219266 0.384 4.926 11.464 -0.9771 0.5653 -0.4907 20898TIP3 OH219267 4.640 10.537 4.924 -0.1537 0.4498 0.1078 20898TIP3 H119268 4.603 10.599 4.861 1.2766 -0.2644 -1.4898 20898TIP3 H219269 4.729 10.522 4.894 -0.8765 -3.6104 -0.5512 20899TIP3 OH219270 6.635 3.237 11.110 0.1180 0.1907 0.4278 20899TIP3 H119271 6.640 3.150 11.150 0.2955 0.3543 0.7605 20899TIP3 H219272 6.574 3.285 11.165 -0.8033 -0.0396 -0.3564 20900TIP3 OH219273 0.984 8.861 0.626 0.6034 -0.4355 0.1471 20900TIP3 H119274 1.058 8.869 0.566 0.5425 -1.3953 -0.0783 20900TIP3 H219275 0.907 8.879 0.573 0.6807 1.0809 0.4984 20901TIP3 OH219276 1.292 8.811 0.124 0.5100 -0.0736 -0.3110 20901TIP3 H119277 1.301 8.716 0.125 2.0139 0.0388 -0.1245 20901TIP3 H219278 1.334 8.839 0.043 -3.8452 0.2065 -2.7788 20902TIP3 OH219279 7.712 3.213 12.343 -0.1426 -0.3494 0.1462 20902TIP3 H119280 7.636 3.199 12.399 0.0435 0.1776 0.5347 20902TIP3 H219281 7.731 3.306 12.351 0.7909 -0.5486 0.3677 20903TIP3 OH219282 7.360 4.993 0.458 -0.1938 -0.6070 -0.1888 20903TIP3 H119283 7.431 4.929 0.454 -0.1046 -0.5615 0.5047 20903TIP3 H219284 7.281 4.940 0.468 0.0174 -0.6022 1.9846 20904TIP3 OH219285 6.640 6.575 2.996 0.1063 0.1218 0.2428 20904TIP3 H119286 6.681 6.582 2.910 -0.5393 -1.4303 -0.2133 20904TIP3 H219287 6.698 6.517 3.046 -0.7381 -0.8792 0.0767 20905TIP3 OH219288 7.460 4.267 8.187 -0.2808 0.1117 0.5420 20905TIP3 H119289 7.510 4.200 8.234 0.4754 -1.8497 -2.6845 20905TIP3 H219290 7.525 4.314 8.136 -1.2007 1.0119 0.1739 20906TIP3 OH219291 9.581 7.008 3.733 -0.1359 -0.2040 0.3852 20906TIP3 H119292 9.548 7.032 3.820 -1.4958 0.6629 -0.3317 20906TIP3 H219293 9.632 6.929 3.748 -1.7251 -1.0459 1.7490 20907TIP3 OH219294 5.719 3.632 2.649 0.2105 -0.1225 0.3055 20907TIP3 H119295 5.742 3.675 2.567 1.9304 -0.0579 0.7931 20907TIP3 H219296 5.779 3.558 2.655 -1.1396 -1.2291 0.6242 20908TIP3 OH219297 9.590 0.110 1.864 0.1420 -0.4289 -0.5177 20908TIP3 H119298 9.591 0.149 1.952 -0.0536 0.6538 -0.9721 20908TIP3 H219299 9.499 0.119 1.835 0.3079 -0.3203 -1.0168 20909TIP3 OH219300 3.462 8.446 11.259 -0.0756 0.3063 -0.0479 20909TIP3 H119301 3.448 8.540 11.270 -0.8740 0.1276 0.5443 20909TIP3 H219302 3.443 8.408 11.344 -0.2013 -0.4426 -0.3966 20910TIP3 OH219303 8.377 6.392 2.930 -0.3349 -0.0041 0.3497 20910TIP3 H119304 8.287 6.413 2.905 -0.0928 0.4926 -0.1302 20910TIP3 H219305 8.427 6.470 2.906 0.1172 0.0034 1.2670 20911TIP3 OH219306 7.190 0.174 1.705 -0.2766 -0.1959 -0.5756 20911TIP3 H119307 7.134 0.141 1.635 -0.7337 -1.2581 0.2554 20911TIP3 H219308 7.229 0.095 1.743 -0.3862 0.3146 0.6381 20912TIP3 OH219309 10.259 6.487 13.040 -0.5928 0.0073 0.3619 20912TIP3 H119310 10.228 6.440 13.118 0.0425 0.0138 0.6257 20912TIP3 H219311 10.179 6.523 13.001 -0.7952 1.3308 1.8731 20913TIP3 OH219312 8.987 5.367 10.824 -0.0816 -0.9287 -0.1638 20913TIP3 H119313 9.014 5.396 10.736 0.2083 -1.8010 -0.3712 20913TIP3 H219314 8.946 5.445 10.863 0.4065 -0.3254 -0.8126 20914TIP3 OH219315 6.426 5.013 1.328 0.1903 0.2429 0.0422 20914TIP3 H119316 6.480 4.956 1.273 0.4674 0.7231 -0.1898 20914TIP3 H219317 6.349 4.960 1.349 0.8187 -0.5067 0.5083 20915TIP3 OH219318 10.983 6.452 1.487 0.3179 0.2052 -0.0419 20915TIP3 H119319 10.982 6.548 1.493 1.6805 0.4097 -2.0162 20915TIP3 H219320 10.959 6.422 1.574 -1.6650 2.3303 0.2344 20916TIP3 OH219321 8.767 8.713 9.197 -0.0236 0.3787 -0.3505 20916TIP3 H119322 8.727 8.641 9.246 -0.5358 2.2875 2.2460 20916TIP3 H219323 8.794 8.674 9.113 1.9070 -3.4062 1.7838 20917TIP3 OH219324 6.512 0.521 11.078 0.9728 -0.7396 -0.2009 20917TIP3 H119325 6.564 0.472 11.015 -0.4527 -1.4429 -0.8795 20917TIP3 H219326 6.423 0.487 11.068 -0.0965 1.9253 -0.6565 20918TIP3 OH219327 5.822 5.360 3.375 -0.2079 0.3950 -0.2279 20918TIP3 H119328 5.833 5.447 3.336 2.3891 0.0332 -0.4775 20918TIP3 H219329 5.818 5.300 3.300 1.0081 0.0492 -0.0340 20919TIP3 OH219330 0.237 4.232 10.443 -0.1645 -0.1993 0.2918 20919TIP3 H119331 0.205 4.319 10.416 -0.7259 -0.0158 1.4654 20919TIP3 H219332 0.204 4.173 10.375 0.1709 0.4882 -0.4946 20920TIP3 OH219333 5.399 0.999 0.202 0.3138 -0.3657 0.5444 20920TIP3 H119334 5.378 0.908 0.182 3.4669 -1.0390 -0.3463 20920TIP3 H219335 5.408 1.041 0.117 -1.1269 0.8276 0.9478 20921TIP3 OH219336 5.938 4.275 2.528 0.4740 -0.5538 -0.8443 20921TIP3 H119337 5.858 4.328 2.527 -0.0378 -1.2650 0.0838 20921TIP3 H219338 5.999 4.324 2.584 1.2855 0.7620 -2.7785 20922TIP3 OH219339 5.072 8.279 3.358 0.4773 -0.4524 -0.1598 20922TIP3 H119340 5.133 8.225 3.409 1.8387 1.4113 0.2950 20922TIP3 H219341 5.128 8.329 3.299 -0.2811 2.8860 1.6879 20923TIP3 OH219342 0.041 4.581 4.782 0.1763 0.3485 -0.3872 20923TIP3 H119343 0.041 4.646 4.852 -1.8558 -1.6158 1.6181 20923TIP3 H219344 -0.039 4.599 4.732 0.5328 0.4445 -0.9387 20924TIP3 OH219345 5.024 0.266 1.107 0.5365 -0.1046 0.1988 20924TIP3 H119346 4.990 0.312 1.183 -1.3851 0.5870 -0.9883 20924TIP3 H219347 5.088 0.326 1.068 -0.7064 0.9060 -0.3813 20925TIP3 OH219348 10.328 4.973 8.299 0.0765 -0.5909 -0.1709 20925TIP3 H119349 10.253 4.915 8.315 -1.5506 0.6883 -2.4457 20925TIP3 H219350 10.304 5.020 8.219 1.6195 2.6432 1.1046 20926TIP3 OH219351 2.872 7.808 13.288 0.4826 0.1479 0.5589 20926TIP3 H119352 2.851 7.899 13.269 -0.7830 -0.1102 0.5935 20926TIP3 H219353 2.882 7.767 13.202 -1.2694 -0.1598 0.4652 20927TIP3 OH219354 8.240 0.915 12.314 -0.1686 -0.0078 0.3034 20927TIP3 H119355 8.317 0.947 12.361 2.5302 -0.8335 -3.1185 20927TIP3 H219356 8.224 0.828 12.350 -0.1451 0.5562 1.7203 20928TIP3 OH219357 0.595 1.907 2.884 0.4109 -0.1240 -0.2014 20928TIP3 H119358 0.518 1.874 2.931 0.8477 0.0966 0.7028 20928TIP3 H219359 0.638 1.830 2.849 0.1146 -0.3006 -0.1778 20929TIP3 OH219360 3.964 4.975 1.883 0.1844 -0.2416 0.0353 20929TIP3 H119361 3.951 4.914 1.955 0.6883 0.6043 0.8743 20929TIP3 H219362 3.876 4.988 1.846 -0.1640 -0.3385 0.7992 20930TIP3 OH219363 1.816 9.283 2.065 -0.4490 0.1597 0.4624 20930TIP3 H119364 1.856 9.239 1.990 -0.1358 0.5790 0.3801 20930TIP3 H219365 1.845 9.374 2.058 -2.0868 0.6852 -0.0943 20931TIP3 OH219366 6.166 6.346 3.823 -0.0930 0.4479 0.1502 20931TIP3 H119367 6.132 6.293 3.895 -0.7347 -0.3552 -0.7260 20931TIP3 H219368 6.252 6.374 3.853 -0.0365 -0.5060 0.9298 20932TIP3 OH219369 10.606 8.239 10.978 0.0750 0.6864 0.0145 20932TIP3 H119370 10.662 8.252 11.055 0.2024 -0.3822 0.1151 20932TIP3 H219371 10.579 8.147 10.983 -0.7946 0.8917 -0.6384 20933TIP3 OH219372 6.989 4.612 1.434 -0.0389 0.2442 -0.5266 20933TIP3 H119373 6.991 4.694 1.384 0.5197 -1.0913 -2.8602 20933TIP3 H219374 6.984 4.544 1.367 -0.7516 -1.6391 1.3521 20934TIP3 OH219375 10.787 10.462 12.050 0.2897 -0.0458 -1.0361 20934TIP3 H119376 10.838 10.382 12.038 0.4730 0.3298 -3.1264 20934TIP3 H219377 10.728 10.464 11.975 0.6848 2.0742 -1.3491 20935TIP3 OH219378 9.412 5.546 11.808 0.3357 0.2270 -0.5213 20935TIP3 H119379 9.432 5.456 11.834 -1.9914 0.0480 0.9727 20935TIP3 H219380 9.372 5.538 11.722 1.7806 0.0668 -1.2057 20936TIP3 OH219381 8.984 0.120 1.707 -0.0877 -0.5173 -0.1680 20936TIP3 H119382 8.967 0.190 1.771 -0.5592 0.3409 -1.1929 20936TIP3 H219383 8.959 0.040 1.752 0.2156 -0.0014 0.9515 20937TIP3 OH219384 6.130 5.603 10.017 -0.6117 -0.2211 -0.4587 20937TIP3 H119385 6.048 5.554 10.014 -2.2208 2.2862 0.1035 20937TIP3 H219386 6.190 5.546 10.065 -2.6685 -1.2186 1.0630 20938TIP3 OH219387 2.048 11.498 8.973 0.8291 -0.0702 0.4413 20938TIP3 H119388 2.055 11.432 8.904 1.5281 0.2653 0.1878 20938TIP3 H219389 2.064 11.450 9.054 0.9352 -0.2846 0.2958 20939TIP3 OH219390 8.563 4.706 10.715 0.1289 -0.3912 -0.0666 20939TIP3 H119391 8.655 4.682 10.717 0.5230 1.0349 1.1302 20939TIP3 H219392 8.523 4.657 10.787 0.4509 0.7160 0.8882 20940TIP3 OH219393 7.081 4.332 13.030 1.0278 -0.1668 0.1282 20940TIP3 H119394 7.106 4.423 13.017 -1.7820 0.6595 -0.2987 20940TIP3 H219395 7.071 4.323 13.125 0.4030 0.2788 0.1103 20941TIP3 OH219396 11.294 1.146 12.153 0.2352 0.3339 -0.4592 20941TIP3 H119397 11.235 1.216 12.124 -1.5368 -1.1446 -0.6085 20941TIP3 H219398 11.332 1.112 12.072 -1.7196 -1.2123 -0.8193 20942TIP3 OH219399 7.443 6.166 11.596 -0.2005 0.2223 -0.4261 20942TIP3 H119400 7.490 6.219 11.660 -0.3055 1.8323 -1.6047 20942TIP3 H219401 7.510 6.140 11.532 -0.1973 -0.8913 0.0098 20943TIP3 OH219402 5.880 3.033 11.818 0.4038 -0.4449 0.2676 20943TIP3 H119403 5.935 3.087 11.876 0.5582 -1.1203 0.7587 20943TIP3 H219404 5.827 3.097 11.771 0.4908 0.1445 0.9374 20944TIP3 OH219405 8.139 7.889 12.334 0.2873 -0.9093 -0.3396 20944TIP3 H119406 8.202 7.949 12.374 -0.3716 0.6979 -1.6079 20944TIP3 H219407 8.071 7.878 12.400 1.7133 -2.4855 0.9601 20945TIP3 OH219408 2.179 5.501 12.987 0.0433 -0.5155 -0.0257 20945TIP3 H119409 2.203 5.408 12.985 -0.0453 -0.5667 0.8436 20945TIP3 H219410 2.221 5.535 13.066 -1.2970 -0.2087 0.5879 20946TIP3 OH219411 9.582 10.882 0.374 -0.8229 0.1537 0.3037 20946TIP3 H119412 9.502 10.925 0.407 -1.7569 -2.1323 1.2269 20946TIP3 H219413 9.647 10.898 0.443 -0.7156 1.2592 -0.0331 20947TIP3 OH219414 1.608 1.953 0.539 0.0848 0.0416 -0.3153 20947TIP3 H119415 1.607 2.044 0.509 1.4443 -0.6824 -2.7949 20947TIP3 H219416 1.520 1.921 0.523 0.6511 -0.2002 -3.4213 20948TIP3 OH219417 10.437 9.338 0.459 0.2759 0.2537 0.2448 20948TIP3 H119418 10.489 9.328 0.379 1.2110 1.4894 0.6652 20948TIP3 H219419 10.385 9.258 0.464 2.3358 -1.1853 -0.0534 20949TIP3 OH219420 10.193 6.946 0.943 -0.0983 -0.0862 0.4100 20949TIP3 H119421 10.159 6.987 0.863 0.7129 0.9629 0.5710 20949TIP3 H219422 10.128 6.880 0.965 0.5683 -1.7331 -2.1398 20950TIP3 OH219423 1.305 4.125 13.406 -0.3775 0.2002 -0.8486 20950TIP3 H119424 1.369 4.055 13.391 -0.4016 0.3500 -1.6641 20950TIP3 H219425 1.305 4.137 13.501 0.2369 -0.3343 -0.7739 20951TIP3 OH219426 1.915 3.130 0.571 -0.0146 -0.1176 -0.2947 20951TIP3 H119427 1.852 3.090 0.512 1.2303 -1.0013 -1.0870 20951TIP3 H219428 1.943 3.059 0.629 -0.2252 0.4167 0.4720 20952TIP3 OH219429 11.506 6.981 9.094 -0.2055 0.1202 -0.1123 20952TIP3 H119430 11.447 7.052 9.120 0.3622 1.0710 -1.3279 20952TIP3 H219431 11.451 6.919 9.046 -0.3929 0.5500 -0.4568 20953TIP3 OH219432 10.265 3.614 11.361 0.4807 -0.0018 -0.3847 20953TIP3 H119433 10.326 3.643 11.292 1.7706 1.4365 1.2729 20953TIP3 H219434 10.312 3.630 11.443 -1.4220 -0.6589 0.9016 20954TIP3 OH219435 1.950 0.037 3.971 0.0089 0.2034 1.1229 20954TIP3 H119436 1.856 0.051 3.980 -0.1968 -0.5670 0.2477 20954TIP3 H219437 1.971 -0.033 4.032 -0.1049 -0.0907 0.8233 20955TIP3 OH219438 10.553 0.370 10.498 0.0500 0.0021 0.0922 20955TIP3 H119439 10.645 0.347 10.484 0.6392 1.9554 0.4467 20955TIP3 H219440 10.548 0.399 10.589 -0.8366 0.2668 -0.0255 20956TIP3 OH219441 5.067 3.021 11.024 0.3527 0.1456 -0.4890 20956TIP3 H119442 5.070 2.927 11.007 0.3788 0.2339 -1.0147 20956TIP3 H219443 5.159 3.048 11.032 0.3139 -0.1295 1.2518 20957TIP3 OH219444 0.517 7.518 2.800 0.4010 0.2545 0.2884 20957TIP3 H119445 0.475 7.480 2.878 0.9918 0.5553 0.7662 20957TIP3 H219446 0.564 7.445 2.761 0.7506 0.2735 0.6643 20958TIP3 OH219447 1.511 10.159 13.499 0.8718 -0.0018 -0.2505 20958TIP3 H119448 1.488 10.067 13.488 0.4218 -0.0415 0.8178 20958TIP3 H219449 1.557 10.161 13.583 -0.9346 1.0276 0.7634 20959TIP3 OH219450 10.838 5.602 13.049 0.1952 0.1159 -0.3626 20959TIP3 H119451 10.892 5.523 13.057 -0.7080 -0.6206 -1.2970 20959TIP3 H219452 10.748 5.571 13.059 -0.1254 1.1748 0.1742 20960TIP3 OH219453 6.618 7.851 3.046 -0.1037 -0.5288 0.0328 20960TIP3 H119454 6.530 7.875 3.019 0.2631 0.6712 -0.1421 20960TIP3 H219455 6.666 7.933 3.047 1.4483 -1.3686 -1.4240 20961TIP3 OH219456 7.493 7.313 3.153 0.1659 -0.2094 0.3405 20961TIP3 H119457 7.522 7.327 3.063 0.8655 -0.1137 0.5778 20961TIP3 H219458 7.455 7.225 3.153 -1.5054 0.4636 -0.4633 20962TIP3 OH219459 8.402 2.277 9.815 -1.0994 -0.0752 0.1579 20962TIP3 H119460 8.459 2.208 9.851 0.4071 0.0279 -1.8536 20962TIP3 H219461 8.451 2.358 9.828 -1.2455 0.1527 -0.6893 20963TIP3 OH219462 7.089 8.127 1.578 -0.1249 0.1848 -0.3511 20963TIP3 H119463 7.089 8.169 1.664 3.3156 0.7443 -0.4502 20963TIP3 H219464 7.051 8.040 1.594 1.3524 -0.1307 2.0306 20964TIP3 OH219465 4.183 0.493 9.932 -0.7159 -0.4058 0.4838 20964TIP3 H119466 4.095 0.531 9.941 -0.2805 0.5161 1.0498 20964TIP3 H219467 4.197 0.488 9.838 -1.0072 0.3314 0.3946 20965TIP3 OH219468 7.376 1.921 2.830 0.2633 -0.2652 0.3446 20965TIP3 H119469 7.370 1.835 2.787 1.1249 -0.8461 1.3581 20965TIP3 H219470 7.291 1.962 2.812 -0.4642 -1.6448 0.4821 20966TIP3 OH219471 5.115 2.279 9.536 -0.3533 -0.1445 0.0936 20966TIP3 H119472 5.053 2.335 9.489 -1.7236 -1.7176 -0.0329 20966TIP3 H219473 5.190 2.337 9.553 -1.5452 1.6310 -0.3376 20967TIP3 OH219474 0.549 8.559 9.891 -0.4881 -0.0535 -0.6308 20967TIP3 H119475 0.533 8.653 9.905 0.8770 0.0519 0.5092 20967TIP3 H219476 0.634 8.555 9.848 0.6300 -0.7995 1.5107 20968TIP3 OH219477 5.972 9.607 3.433 0.3194 -0.2272 0.4321 20968TIP3 H119478 6.059 9.570 3.452 0.7999 0.6363 -0.0069 20968TIP3 H219479 5.920 9.533 3.403 1.2564 -0.5550 -0.4542 20969TIP3 OH219480 9.291 5.427 0.357 0.4034 -0.9781 1.0059 20969TIP3 H119481 9.344 5.478 0.296 -0.7550 -1.5807 -0.5706 20969TIP3 H219482 9.320 5.456 0.443 0.4344 1.6903 0.1975 20970TIP3 OH219483 7.576 5.519 3.911 -0.0943 -0.5666 -0.2356 20970TIP3 H119484 7.562 5.570 3.990 1.0586 1.4543 -1.2615 20970TIP3 H219485 7.516 5.445 3.919 -1.8232 0.9234 1.3288 20971TIP3 OH219486 10.668 3.807 12.629 -0.3553 -0.2171 -0.1905 20971TIP3 H119487 10.681 3.728 12.681 1.5377 -0.1342 -0.4537 20971TIP3 H219488 10.642 3.873 12.692 0.5511 -0.4514 0.4575 20972TIP3 OH219489 9.105 8.090 2.769 0.2215 -0.3565 -0.0109 20972TIP3 H119490 9.165 8.047 2.708 0.0129 -0.2713 -0.2787 20972TIP3 H219491 9.126 8.052 2.855 0.1948 -0.8261 -0.2087 20973TIP3 OH219492 8.668 4.060 10.431 0.0318 0.1536 -0.1481 20973TIP3 H119493 8.581 4.071 10.393 -0.5229 -0.1258 0.9810 20973TIP3 H219494 8.697 4.149 10.451 0.9181 0.4341 -2.3883 20974TIP3 OH219495 2.589 0.196 3.934 0.1935 -0.7388 0.1408 20974TIP3 H119496 2.588 0.101 3.941 -1.0408 -0.7909 -0.3898 20974TIP3 H219497 2.622 0.213 3.845 1.5607 -0.6198 0.6599 20975TIP3 OH219498 11.425 9.819 12.713 -0.5552 0.2419 0.1823 20975TIP3 H119499 11.419 9.821 12.808 -0.5635 2.4099 0.1927 20975TIP3 H219500 11.454 9.730 12.692 -1.8561 -0.6991 2.0940 20976TIP3 OH219501 10.756 1.909 0.450 -0.5820 0.5539 -0.0413 20976TIP3 H119502 10.671 1.892 0.411 -0.2976 -1.6997 0.2009 20976TIP3 H219503 10.736 1.954 0.532 -1.6344 -0.6188 0.3844 20977TIP3 OH219504 9.908 8.567 9.288 0.1166 -0.3113 -0.3204 20977TIP3 H119505 10.000 8.548 9.305 0.1256 0.8874 1.1745 20977TIP3 H219506 9.866 8.561 9.374 -0.4678 2.8825 -0.2581 20978TIP3 OH219507 5.953 3.010 2.574 -0.9428 0.7263 -0.7376 20978TIP3 H119508 6.014 3.084 2.562 0.1668 -0.1593 -0.6837 20978TIP3 H219509 5.891 3.041 2.640 0.9767 0.7553 1.1528 20979TIP3 OH219510 1.241 2.779 1.617 0.2324 -0.4668 -0.4928 20979TIP3 H119511 1.222 2.688 1.594 -1.2143 0.1713 -1.9476 20979TIP3 H219512 1.166 2.806 1.671 1.3670 -0.5375 1.2079 20980TIP3 OH219513 0.714 7.653 11.193 -0.5148 -0.3143 0.0340 20980TIP3 H119514 0.620 7.672 11.183 -0.1770 1.6343 0.1458 20980TIP3 H219515 0.729 7.579 11.134 -2.4338 -1.8216 1.3124 20981TIP3 OH219516 3.023 7.439 2.370 0.1953 0.1061 -0.4375 20981TIP3 H119517 3.005 7.391 2.289 0.3016 -1.2110 0.2915 20981TIP3 H219518 2.944 7.491 2.386 -0.5630 -1.0006 -0.4573 20982TIP3 OH219519 6.746 1.564 1.746 0.0637 -0.5107 -0.1244 20982TIP3 H119520 6.839 1.540 1.749 -0.1353 -1.3313 -0.2440 20982TIP3 H219521 6.745 1.653 1.711 0.8220 -0.3849 0.1579 20983TIP3 OH219522 9.101 3.870 10.157 -0.0334 0.1283 0.0406 20983TIP3 H119523 9.174 3.808 10.159 0.9179 1.2167 0.3805 20983TIP3 H219524 9.024 3.817 10.138 0.7147 -1.1853 0.6013 20984TIP3 OH219525 5.394 5.701 5.094 -0.0631 -0.2797 0.3222 20984TIP3 H119526 5.359 5.765 5.032 0.1011 -0.6687 -0.1689 20984TIP3 H219527 5.346 5.720 5.175 -0.5127 0.0162 -0.0035 20985TIP3 OH219528 2.871 5.923 13.536 -0.5263 -1.0393 0.2984 20985TIP3 H119529 2.809 5.856 13.506 0.2677 -1.1437 -1.1946 20985TIP3 H219530 2.872 5.988 13.466 -1.2903 0.5863 1.7366 20986TIP3 OH219531 7.703 11.266 1.199 -0.1509 0.1001 0.7046 20986TIP3 H119532 7.717 11.356 1.228 0.9854 -0.0069 0.5620 20986TIP3 H219533 7.685 11.217 1.279 -5.4966 1.1359 0.4655 20987TIP3 OH219534 9.009 9.144 2.955 0.4045 0.1739 -0.2715 20987TIP3 H119535 9.102 9.128 2.941 -0.1354 -1.7037 -2.3599 20987TIP3 H219536 9.000 9.149 3.050 2.3365 -1.8717 0.1150 20988TIP3 OH219537 8.376 2.860 11.102 -0.3029 -0.0397 -0.0776 20988TIP3 H119538 8.465 2.896 11.101 -0.6358 0.7871 -0.8122 20988TIP3 H219539 8.385 2.778 11.150 0.6367 0.6096 0.9329 20989TIP3 OH219540 3.879 2.411 0.025 0.0349 -0.3530 -0.0867 20989TIP3 H119541 3.909 2.378 -0.059 0.7308 -2.7384 1.0084 20989TIP3 H219542 3.945 2.476 0.050 -0.0368 0.1793 -1.2306 20990TIP3 OH219543 3.735 1.467 12.806 -0.1111 0.1803 -0.3025 20990TIP3 H119544 3.688 1.415 12.871 0.7892 -0.7742 -0.3858 20990TIP3 H219545 3.667 1.497 12.746 -0.8243 0.2623 0.5329 20991TIP3 OH219546 6.817 2.415 11.664 -0.3636 -0.2577 -0.6707 20991TIP3 H119547 6.885 2.468 11.621 1.8772 -1.7922 0.7569 20991TIP3 H219548 6.790 2.467 11.739 -1.2567 0.6236 -1.5736 20992TIP3 OH219549 2.144 9.394 9.802 -0.1233 -0.3117 0.0561 20992TIP3 H119550 2.192 9.360 9.878 -0.1187 -1.8143 -0.5881 20992TIP3 H219551 2.205 9.384 9.729 -1.0239 -1.3343 -0.5925 20993TIP3 OH219552 1.127 5.373 0.818 -0.2029 -0.1311 0.3013 20993TIP3 H119553 1.039 5.351 0.786 -0.2513 0.1338 0.2493 20993TIP3 H219554 1.140 5.464 0.791 0.4756 -0.4692 -0.5556 20994TIP3 OH219555 10.883 5.553 2.363 0.1129 0.1821 -0.0436 20994TIP3 H119556 10.816 5.538 2.297 0.2044 0.0624 -0.1108 20994TIP3 H219557 10.959 5.503 2.332 0.2614 0.3855 -0.0136 20995TIP3 OH219558 2.340 3.353 11.154 0.2681 0.3812 -0.0787 20995TIP3 H119559 2.294 3.270 11.165 0.2025 0.5213 0.7699 20995TIP3 H219560 2.393 3.362 11.233 1.6868 0.2769 -0.9845 20996TIP3 OH219561 0.381 7.815 4.475 0.0263 0.3770 -0.3070 20996TIP3 H119562 0.376 7.900 4.520 -0.2981 -0.6394 1.7263 20996TIP3 H219563 0.335 7.829 4.392 1.2318 2.5429 -0.6962 20997TIP3 OH219564 4.136 10.591 12.354 -0.9690 0.4579 0.4322 20997TIP3 H119565 4.223 10.567 12.322 -1.2777 0.8729 -0.7862 20997TIP3 H219566 4.103 10.653 12.288 -2.4832 -0.2703 0.4706 20998TIP3 OH219567 9.273 6.741 1.548 -0.6187 0.9709 0.3218 20998TIP3 H119568 9.231 6.817 1.508 0.8619 0.8066 -1.6838 20998TIP3 H219569 9.364 6.766 1.560 0.2591 -0.8953 -1.7511 20999TIP3 OH219570 6.066 1.855 13.437 -0.0735 -0.6302 -0.1832 20999TIP3 H119571 6.047 1.934 13.387 0.2241 -0.8379 -0.6403 20999TIP3 H219572 5.982 1.810 13.445 -0.4464 0.2262 0.9819 21000TIP3 OH219573 8.146 7.419 3.240 -0.5205 0.8153 0.6419 21000TIP3 H119574 8.130 7.351 3.305 -0.4903 -0.0259 -0.2065 21000TIP3 H219575 8.096 7.494 3.271 -0.2174 0.5467 1.8199 21001TIP3 OH219576 2.998 6.874 2.865 0.4219 0.4246 -0.3127 21001TIP3 H119577 3.036 6.889 2.779 -1.3109 0.4018 -1.1163 21001TIP3 H219578 2.945 6.952 2.883 1.3998 0.8058 1.1138 21002TIP3 OH219579 6.608 1.015 12.208 -0.7568 -0.3292 0.5571 21002TIP3 H119580 6.680 1.008 12.271 -1.4700 -1.6384 1.2844 21002TIP3 H219581 6.591 0.924 12.181 -1.8836 -0.0036 0.1080 21003TIP3 OH219582 4.850 3.929 2.121 0.3274 0.0703 -0.2626 21003TIP3 H119583 4.886 4.006 2.076 0.9089 -0.1745 -0.2327 21003TIP3 H219584 4.830 3.868 2.050 0.3091 0.0719 -0.2587 21004TIP3 OH219585 4.771 0.699 9.525 0.0036 0.7848 0.0904 21004TIP3 H119586 4.845 0.679 9.468 -0.3983 -0.9106 0.0957 21004TIP3 H219587 4.694 0.671 9.475 -0.3522 -0.7870 1.4297 21005TIP3 OH219588 9.422 0.521 2.632 -0.0961 0.2951 -0.2804 21005TIP3 H119589 9.486 0.493 2.697 -2.2698 -1.3069 1.3012 21005TIP3 H219590 9.444 0.472 2.553 1.5870 1.0391 -0.3150 21006TIP3 OH219591 8.429 1.297 2.801 -0.1772 -0.0953 -0.2815 21006TIP3 H119592 8.350 1.303 2.855 0.1688 -0.0615 0.2274 21006TIP3 H219593 8.397 1.276 2.714 -0.6233 -2.2271 0.3355 21007TIP3 OH219594 8.579 0.324 9.798 -0.3172 -0.2686 -0.2966 21007TIP3 H119595 8.513 0.269 9.841 -1.6425 0.2071 -1.6110 21007TIP3 H219596 8.559 0.413 9.828 1.2896 -0.3450 1.1659 21008TIP3 OH219597 6.762 2.469 9.242 -0.1931 -0.0638 0.2575 21008TIP3 H119598 6.785 2.562 9.247 0.9798 -0.3044 -0.1838 21008TIP3 H219599 6.811 2.437 9.166 0.4200 -1.3127 1.1525 21009TIP3 OH219600 8.924 1.461 8.342 0.1648 0.4118 0.8545 21009TIP3 H119601 9.003 1.448 8.290 -0.7310 -0.2174 -0.3901 21009TIP3 H219602 8.941 1.542 8.390 1.6810 0.1274 0.8509 21010TIP3 OH219603 0.034 3.230 4.316 0.0073 0.0964 -0.3618 21010TIP3 H119604 0.067 3.275 4.237 -0.2395 -2.4361 -2.0172 21010TIP3 H219605 -0.052 3.198 4.290 -0.1188 -0.7243 0.9845 21011TIP3 OH219606 4.111 5.955 2.602 0.4080 -0.2947 -0.1073 21011TIP3 H119607 4.116 5.872 2.553 2.2845 0.9731 -2.2792 21011TIP3 H219608 4.109 6.022 2.534 2.7520 1.5927 1.5234 21012TIP3 OH219609 0.760 2.387 0.181 -0.3412 0.3417 -0.1022 21012TIP3 H119610 0.669 2.362 0.197 -0.1362 0.7260 1.9538 21012TIP3 H219611 0.810 2.305 0.188 -0.4777 0.1644 -1.0287 21013TIP3 OH219612 10.641 6.066 0.730 -0.2111 0.3865 -0.1880 21013TIP3 H119613 10.717 6.022 0.692 0.4878 0.6994 0.8141 21013TIP3 H219614 10.569 6.044 0.671 0.7406 0.4672 -1.4270 21014TIP3 OH219615 6.624 11.479 2.487 -0.2890 0.2247 0.3045 21014TIP3 H119616 6.710 11.486 2.529 -0.7819 0.8006 1.2318 21014TIP3 H219617 6.578 11.411 2.536 0.1973 -1.2954 -1.2329 21015TIP3 OH219618 7.962 4.815 2.099 0.4641 -0.3494 -0.4171 21015TIP3 H119619 7.989 4.904 2.120 -1.7960 -0.2382 2.8022 21015TIP3 H219620 7.975 4.766 2.180 1.9974 -3.1496 -2.1848 21016TIP3 OH219621 7.590 3.377 3.598 -0.3667 -0.0855 0.7860 21016TIP3 H119622 7.602 3.377 3.503 0.0775 0.0028 0.8438 21016TIP3 H219623 7.543 3.295 3.616 0.4970 -0.6259 0.6093 21017TIP3 OH219624 10.770 1.121 9.987 -0.2375 0.6784 -0.0462 21017TIP3 H119625 10.754 1.095 10.078 1.9297 2.0645 0.8151 21017TIP3 H219626 10.718 1.060 9.935 -0.8617 -0.7147 2.0810 21018TIP3 OH219627 7.530 7.417 10.229 -0.2332 -0.5445 0.4777 21018TIP3 H119628 7.552 7.491 10.285 -0.9187 -1.4729 2.0284 21018TIP3 H219629 7.612 7.367 10.222 0.0451 -0.0423 0.0036 21019TIP3 OH219630 0.457 7.567 11.928 0.3940 0.3964 0.0078 21019TIP3 H119631 0.524 7.501 11.948 0.7482 0.2934 -1.4030 21019TIP3 H219632 0.402 7.525 11.862 -0.6609 0.7401 0.6493 21020TIP3 OH219633 9.047 6.525 9.285 0.0951 -0.0147 -0.4567 21020TIP3 H119634 9.063 6.496 9.375 -1.6248 -3.2561 -1.0702 21020TIP3 H219635 9.101 6.467 9.231 -0.2914 0.6927 -1.6428 21021TIP3 OH219636 7.576 2.780 0.091 -0.0986 -0.0081 -0.4273 21021TIP3 H119637 7.613 2.868 0.089 0.1148 -0.1019 -2.4674 21021TIP3 H219638 7.647 2.724 0.058 0.0607 -1.0936 1.6114 21022TIP3 OH219639 4.541 3.963 4.829 -0.4921 -0.5249 0.0539 21022TIP3 H119640 4.635 3.949 4.816 -0.1774 -0.0572 1.5871 21022TIP3 H219641 4.536 4.027 4.901 -1.9734 0.0297 -0.4993 21023TIP3 OH219642 9.414 10.596 12.209 -0.0828 0.9062 -0.0225 21023TIP3 H119643 9.419 10.526 12.144 0.3829 0.3420 0.6149 21023TIP3 H219644 9.354 10.660 12.170 0.0724 0.5098 -0.9410 21024TIP3 OH219645 7.321 4.490 13.218 0.5766 0.7021 -0.2123 21024TIP3 H119646 7.403 4.528 13.187 1.2967 -1.9374 -1.8994 21024TIP3 H219647 7.323 4.400 13.185 -2.6241 0.2879 0.4287 21025TIP3 OH219648 0.413 9.721 13.388 0.3099 -0.6521 -0.3845 21025TIP3 H119649 0.441 9.634 13.415 0.4853 -0.6676 -0.6060 21025TIP3 H219650 0.443 9.779 13.458 -0.0250 -0.7976 -0.1173 21026TIP3 OH219651 6.388 0.716 11.502 0.4748 -0.2591 0.6610 21026TIP3 H119652 6.457 0.651 11.488 -0.4102 -1.1812 0.4307 21026TIP3 H219653 6.336 0.681 11.574 -0.2753 -0.0505 0.2379 21027TIP3 OH219654 1.954 4.692 9.690 0.5134 -0.2022 -0.5055 21027TIP3 H119655 1.870 4.737 9.674 0.1345 -0.6817 0.0849 21027TIP3 H219656 1.980 4.659 9.604 -0.4212 -0.9248 -0.5301 21028TIP3 OH219657 11.462 0.013 1.060 -0.2155 0.4466 -0.0741 21028TIP3 H119658 11.528 0.061 1.010 -0.7130 2.7407 1.3116 21028TIP3 H219659 11.383 0.067 1.054 -0.9366 -0.4139 1.2083 21029TIP3 OH219660 8.398 5.440 0.591 -0.2425 -0.1988 0.0568 21029TIP3 H119661 8.424 5.487 0.511 -0.4805 0.4920 0.3812 21029TIP3 H219662 8.481 5.405 0.625 -0.2298 -1.1580 -0.8920 21030TIP3 OH219663 8.657 4.795 0.907 0.1740 -0.2684 0.3278 21030TIP3 H119664 8.579 4.821 0.955 0.4389 -1.5506 1.5191 21030TIP3 H219665 8.727 4.797 0.972 1.2619 1.3284 -0.8236 21031TIP3 OH219666 6.524 7.174 11.260 0.3178 0.5503 0.5335 21031TIP3 H119667 6.590 7.200 11.325 0.5574 1.1700 0.0513 21031TIP3 H219668 6.463 7.248 11.258 -0.7723 -0.2788 1.4461 21032TIP3 OH219669 0.935 6.721 10.336 0.5120 0.1354 -0.4578 21032TIP3 H119670 0.885 6.647 10.370 -0.3380 0.6637 -0.5414 21032TIP3 H219671 0.870 6.790 10.321 0.7035 -0.2757 -3.8601 21033TIP3 OH219672 2.765 8.346 10.173 0.0135 0.1398 0.1054 21033TIP3 H119673 2.715 8.333 10.092 2.2341 2.9119 -1.9816 21033TIP3 H219674 2.831 8.276 10.172 1.5549 1.4652 -1.9843 21034TIP3 OH219675 5.876 1.448 3.312 -0.1804 -0.3996 0.1179 21034TIP3 H119676 5.940 1.451 3.241 -0.0439 2.0292 0.2389 21034TIP3 H219677 5.795 1.419 3.271 0.3778 -1.0129 -0.5713 21035TIP3 OH219678 0.839 2.152 13.456 -0.1051 0.4617 -0.2356 21035TIP3 H119679 0.916 2.194 13.495 0.8224 0.1605 -1.6481 21035TIP3 H219680 0.822 2.204 13.377 -0.3437 -0.4418 -0.7853 21036TIP3 OH219681 5.720 9.564 3.657 0.3250 0.3465 -0.1812 21036TIP3 H119682 5.677 9.514 3.588 0.5318 -0.5268 0.3128 21036TIP3 H219683 5.813 9.560 3.637 0.4476 -0.4865 0.5094 21037TIP3 OH219684 1.019 3.349 0.190 -0.1269 -0.2261 -0.1529 21037TIP3 H119685 1.029 3.259 0.158 -0.9821 0.2264 -1.8042 21037TIP3 H219686 0.929 3.355 0.221 -0.0741 0.0663 -0.0478 21038TIP3 OH219687 6.387 7.832 3.408 -0.2980 0.2014 0.3250 21038TIP3 H119688 6.336 7.907 3.378 0.5138 1.0537 1.0148 21038TIP3 H219689 6.382 7.837 3.504 0.7958 0.1173 0.3974 21039TIP3 OH219690 1.718 7.045 9.522 -0.0711 0.4021 -0.6432 21039TIP3 H119691 1.695 7.104 9.450 0.7605 2.3708 0.6212 21039TIP3 H219692 1.794 7.086 9.563 -0.7967 -0.4007 1.6411 21040TIP3 OH219693 10.243 8.775 11.021 -0.3628 -0.0597 -0.2078 21040TIP3 H119694 10.304 8.784 10.948 1.9081 0.0940 1.5919 21040TIP3 H219695 10.257 8.685 11.052 0.7152 0.6756 1.6192 21041TIP3 OH219696 8.462 10.537 0.804 0.6765 0.2757 0.3246 21041TIP3 H119697 8.545 10.583 0.810 -0.2371 1.9855 0.4025 21041TIP3 H219698 8.415 10.562 0.884 0.2558 -1.0480 0.5160 21042TIP3 OH219699 7.020 2.069 9.621 -0.4451 0.2236 -0.5370 21042TIP3 H119700 7.107 2.068 9.660 -0.4735 -1.9163 -0.4250 21042TIP3 H219701 7.024 2.140 9.556 0.1564 2.6834 1.9721 21043TIP3 OH219702 10.198 2.778 10.169 0.2084 -0.4010 -0.9277 21043TIP3 H119703 10.167 2.802 10.256 0.8115 -1.6688 -0.3146 21043TIP3 H219704 10.135 2.815 10.108 -1.4075 -1.2522 0.1613 21044TIP3 OH219705 10.437 8.805 4.262 -0.0446 -0.0840 -0.0283 21044TIP3 H119706 10.435 8.778 4.354 0.1721 1.3449 0.4258 21044TIP3 H219707 10.347 8.791 4.231 0.2143 -1.9391 -0.0481 21045TIP3 OH219708 1.862 9.328 0.915 -0.2749 -0.1165 0.5335 21045TIP3 H119709 1.924 9.401 0.918 0.3106 -0.5653 -0.0726 21045TIP3 H219710 1.813 9.334 0.997 -0.5994 1.2566 0.2529 21046TIP3 OH219711 4.470 1.305 13.493 -0.7666 0.2171 0.2752 21046TIP3 H119712 4.511 1.342 13.415 -2.4760 1.3045 -0.1649 21046TIP3 H219713 4.500 1.214 13.496 0.5658 0.5895 -0.7363 21047TIP3 OH219714 8.469 7.228 8.893 -0.9367 -0.4316 0.4638 21047TIP3 H119715 8.555 7.255 8.861 0.1435 -2.7812 1.1982 21047TIP3 H219716 8.414 7.305 8.879 1.5163 1.6014 1.0362 21048TIP3 OH219717 3.660 1.740 3.737 0.8675 0.1295 0.4097 21048TIP3 H119718 3.603 1.810 3.706 -0.3301 -0.7241 0.6070 21048TIP3 H219719 3.637 1.665 3.682 1.2230 -0.4460 1.0397 21049TIP3 OH219720 11.484 6.104 10.354 -0.5063 0.5590 0.6662 21049TIP3 H119721 11.448 6.063 10.433 -0.6309 1.0078 0.8464 21049TIP3 H219722 11.487 6.197 10.375 -2.4055 0.9568 -0.5554 21050TIP3 OH219723 2.621 0.653 13.134 0.1042 -0.1305 0.3349 21050TIP3 H119724 2.660 0.735 13.163 -0.7127 -0.0244 1.1743 21050TIP3 H219725 2.611 0.601 13.214 -2.3251 0.2230 0.3519 21051TIP3 OH219726 2.782 9.990 2.433 -0.0928 -0.3858 -0.1413 21051TIP3 H119727 2.833 10.015 2.511 0.3015 -2.8457 0.4505 21051TIP3 H219728 2.707 10.050 2.434 0.3821 0.2584 1.5974 21052TIP3 OH219729 4.318 8.926 12.700 -0.1001 0.2218 0.0436 21052TIP3 H119730 4.374 8.969 12.764 0.3826 1.4367 -1.1330 21052TIP3 H219731 4.252 8.992 12.678 -0.2254 -0.1469 -0.7237 21053TIP3 OH219732 1.332 10.990 4.757 0.3070 -0.8787 0.3071 21053TIP3 H119733 1.326 11.082 4.733 0.7242 -0.7631 0.6397 21053TIP3 H219734 1.419 10.980 4.795 -0.0354 -1.2220 1.0390 21054TIP3 OH219735 7.808 10.550 0.928 0.1695 -0.3407 0.1688 21054TIP3 H119736 7.762 10.563 0.845 0.0122 0.7384 0.4043 21054TIP3 H219737 7.746 10.499 0.981 -0.0482 -0.3635 -0.1011 21055TIP3 OH219738 1.688 6.283 1.199 0.1581 -0.3704 -0.0019 21055TIP3 H119739 1.759 6.246 1.146 -1.1653 -0.1235 -2.0619 21055TIP3 H219740 1.701 6.378 1.193 -0.2437 -0.3304 -0.2481 21056TIP3 OH219741 1.385 10.976 10.538 0.2057 -0.0742 -0.2339 21056TIP3 H119742 1.439 11.055 10.540 1.6295 -0.8861 -2.4456 21056TIP3 H219743 1.431 10.915 10.595 -0.3470 0.3392 0.6772 21057TIP3 OH219744 5.719 9.822 1.368 0.2447 0.3755 -0.3560 21057TIP3 H119745 5.737 9.914 1.390 0.7781 -0.0353 0.9989 21057TIP3 H219746 5.783 9.773 1.418 -0.8053 -0.8139 -0.1357 21058TIP3 OH219747 5.481 1.536 10.232 -0.2591 -0.0809 0.3591 21058TIP3 H119748 5.566 1.504 10.262 -0.1324 0.5501 0.6811 21058TIP3 H219749 5.429 1.543 10.312 -0.2726 0.5562 0.2966 21059TIP3 OH219750 7.988 6.191 4.242 -0.1597 -0.0013 0.0746 21059TIP3 H119751 7.959 6.208 4.153 0.6010 -0.7021 -0.3131 21059TIP3 H219752 8.008 6.097 4.244 0.5168 0.1438 0.7794 21060TIP3 OH219753 10.829 3.780 9.568 0.1167 0.4277 0.1510 21060TIP3 H119754 10.756 3.825 9.525 2.2895 2.8677 -1.2760 21060TIP3 H219755 10.894 3.848 9.584 2.3744 -1.7006 0.7703 21061TIP3 OH219756 0.730 2.194 3.377 -0.0266 -0.2270 -0.1320 21061TIP3 H119757 0.681 2.215 3.297 -1.6139 1.5391 1.2019 21061TIP3 H219758 0.663 2.160 3.437 0.1357 2.7708 1.9438 21062TIP3 OH219759 8.433 1.447 10.411 0.0427 -0.0319 -0.1989 21062TIP3 H119760 8.473 1.423 10.495 0.8670 1.9474 0.0183 21062TIP3 H219761 8.434 1.542 10.410 -1.9139 0.0456 -1.5551 21063TIP3 OH219762 3.764 8.939 10.826 0.2483 0.1143 0.2536 21063TIP3 H119763 3.803 8.852 10.834 0.6987 0.4340 1.8004 21063TIP3 H219764 3.776 8.979 10.912 -0.2681 1.5825 -0.3278 21064TIP3 OH219765 6.098 9.313 4.210 0.5214 -0.1130 -0.2009 21064TIP3 H119766 6.046 9.286 4.285 -0.6581 -1.0667 -1.3113 21064TIP3 H219767 6.134 9.398 4.235 -2.6709 1.2793 0.1622 21065TIP3 OH219768 8.166 3.604 9.628 -0.3159 0.4222 -0.3075 21065TIP3 H119769 8.124 3.615 9.714 1.9379 -2.0632 1.2511 21065TIP3 H219770 8.106 3.549 9.578 0.5667 -2.5522 1.6561 21066TIP3 OH219771 2.247 8.500 9.424 0.0884 -0.3001 0.2579 21066TIP3 H119772 2.321 8.500 9.485 0.5691 -0.2613 -0.3155 21066TIP3 H219773 2.257 8.581 9.375 -1.3245 0.5607 1.3288 21067TIP3 OH219774 9.988 6.751 0.891 0.7277 0.1352 0.0978 21067TIP3 H119775 9.955 6.668 0.925 0.8084 0.3883 0.7991 21067TIP3 H219776 9.982 6.741 0.796 -1.0154 0.0268 0.1882 21068TIP3 OH219777 9.244 5.079 10.467 -0.4871 -0.0916 -0.9215 21068TIP3 H119778 9.212 5.083 10.557 0.7954 -0.1423 -0.4449 21068TIP3 H219779 9.236 5.169 10.435 -1.2782 -0.1406 -0.9022 21069TIP3 OH219780 0.013 4.209 2.495 0.6520 0.2637 -0.0667 21069TIP3 H119781 0.104 4.181 2.481 0.1037 -2.1354 0.7931 21069TIP3 H219782 0.011 4.237 2.587 0.5538 0.5832 -0.1624 21070TIP3 OH219783 8.352 0.297 12.864 0.3059 -0.0333 -0.1923 21070TIP3 H119784 8.263 0.297 12.827 0.4804 -1.1480 -0.6447 21070TIP3 H219785 8.338 0.297 12.959 -0.1760 0.0978 -0.2578 21071TIP3 OH219786 7.269 0.803 0.134 0.8890 -0.3859 0.3919 21071TIP3 H119787 7.199 0.821 0.071 -0.5323 -3.8850 0.6943 21071TIP3 H219788 7.234 0.834 0.218 1.0218 0.5912 0.0927 21072TIP3 OH219789 4.340 11.599 0.591 -0.1498 -0.1393 0.7274 21072TIP3 H119790 4.336 11.505 0.577 -0.5963 0.0340 -0.3879 21072TIP3 H219791 4.256 11.632 0.559 0.7393 0.8447 -0.7491 21073TIP3 OH219792 1.516 3.635 10.566 -0.7805 0.2021 -0.6314 21073TIP3 H119793 1.436 3.615 10.616 0.8282 0.8698 2.4847 21073TIP3 H219794 1.567 3.554 10.570 0.3302 0.9295 0.9098 21074TIP3 OH219795 1.309 3.112 9.881 -0.2272 0.0038 0.3170 21074TIP3 H119796 1.227 3.080 9.918 0.8939 -0.7769 2.2881 21074TIP3 H219797 1.338 3.180 9.942 0.8833 -0.1519 -0.0107 21075TIP3 OH219798 7.774 4.479 2.718 0.2583 -0.5016 -0.3796 21075TIP3 H119799 7.865 4.451 2.706 -0.1669 -1.1787 -2.3896 21075TIP3 H219800 7.780 4.560 2.770 1.8303 -1.6419 1.3323 21076TIP3 OH219801 10.512 2.847 9.797 0.2494 0.3758 -0.2957 21076TIP3 H119802 10.586 2.789 9.813 0.3708 0.7138 0.3736 21076TIP3 H219803 10.441 2.787 9.770 0.5793 -0.0080 -0.3217 21077TIP3 OH219804 5.328 7.158 13.438 -0.3216 -0.8178 0.5798 21077TIP3 H119805 5.397 7.092 13.430 1.7791 1.4646 -2.7692 21077TIP3 H219806 5.373 7.234 13.474 -0.8851 0.7613 -1.8081 21078TIP3 OH219807 11.146 6.884 11.645 0.7197 -0.0307 0.4903 21078TIP3 H119808 11.087 6.948 11.686 -0.8934 -1.7123 0.8929 21078TIP3 H219809 11.095 6.803 11.640 1.9294 -0.7451 -2.0439 21079TIP3 OH219810 8.450 7.610 11.364 0.7141 0.3257 -0.4909 21079TIP3 H119811 8.484 7.649 11.445 -0.0040 0.4414 -0.2371 21079TIP3 H219812 8.380 7.552 11.393 -0.0483 0.9332 -1.0836 21080TIP3 OH219813 0.188 2.779 12.033 -0.4095 0.6001 0.3215 21080TIP3 H119814 0.251 2.799 11.963 1.2737 1.3196 1.9611 21080TIP3 H219815 0.169 2.686 12.022 0.4165 0.5247 -0.6318 21081TIP3 OH219816 11.431 6.817 11.359 -0.1350 -0.4265 -0.2984 21081TIP3 H119817 11.336 6.808 11.354 -0.2431 0.8361 -0.7502 21081TIP3 H219818 11.446 6.911 11.371 1.0403 -0.6636 0.2510 21082TIP3 OH219819 6.733 9.553 1.106 0.0929 -0.0292 -0.3663 21082TIP3 H119820 6.740 9.622 1.041 -0.5013 0.6159 0.2363 21082TIP3 H219821 6.751 9.596 1.189 -0.7555 -0.4925 0.0709 21083TIP3 OH219822 3.521 4.249 10.120 0.7096 -0.2902 0.1128 21083TIP3 H119823 3.509 4.176 10.181 0.9179 -0.4118 0.0114 21083TIP3 H219824 3.513 4.209 10.033 3.2066 -0.6839 -0.0201 21084TIP3 OH219825 0.026 4.175 1.788 -0.4293 0.1214 0.0901 21084TIP3 H119826 0.070 4.258 1.770 0.2920 -0.5828 -1.6478 21084TIP3 H219827 -0.021 4.155 1.708 -0.3652 -1.2735 0.3768 21085TIP3 OH219828 11.440 4.785 11.310 -0.0461 -0.4760 0.0277 21085TIP3 H119829 11.457 4.780 11.216 2.2345 -0.7173 0.3992 21085TIP3 H219830 11.517 4.829 11.346 -1.8884 1.7488 1.5584 21086TIP3 OH219831 8.895 3.471 3.490 0.3352 0.1616 -0.0126 21086TIP3 H119832 8.815 3.446 3.536 0.5513 -0.9791 -0.2076 21086TIP3 H219833 8.946 3.520 3.555 -0.0287 -0.1031 0.4804 21087TIP3 OH219834 1.446 2.169 10.997 -0.0763 1.0149 0.0960 21087TIP3 H119835 1.388 2.234 11.037 -2.7331 -0.9299 -0.3455 21087TIP3 H219836 1.439 2.093 11.054 -0.7674 -0.4441 -1.8220 21088TIP3 OH219837 0.664 3.442 8.685 -0.0791 0.4684 0.2332 21088TIP3 H119838 0.649 3.349 8.698 0.5875 0.5146 1.5316 21088TIP3 H219839 0.577 3.479 8.671 -0.3132 -0.3846 -0.5767 21089TIP3 OH219840 1.995 7.862 11.786 0.1263 -0.2712 0.2421 21089TIP3 H119841 1.956 7.938 11.742 1.7533 0.3190 -0.2634 21089TIP3 H219842 1.950 7.787 11.747 -0.2195 0.3568 -0.6246 21090TIP3 OH219843 11.016 10.399 2.110 -0.1107 0.1604 -0.2682 21090TIP3 H119844 10.952 10.379 2.178 0.5961 -0.6999 0.1778 21090TIP3 H219845 11.041 10.490 2.126 -1.6837 0.7223 -0.8675 21091TIP3 OH219846 11.287 1.302 10.721 0.2415 -0.1113 -0.3380 21091TIP3 H119847 11.383 1.303 10.728 0.2907 0.1091 -1.0113 21091TIP3 H219848 11.262 1.217 10.758 0.8061 -0.7383 -1.3406 21092TIP3 OH219849 9.286 10.647 10.848 0.2724 0.1769 -0.2084 21092TIP3 H119850 9.197 10.665 10.877 0.6494 0.3634 0.8729 21092TIP3 H219851 9.321 10.585 10.912 0.9527 0.1758 -0.5641 21093TIP3 OH219852 0.380 5.927 13.273 0.3097 0.2472 0.3678 21093TIP3 H119853 0.325 5.995 13.234 0.9180 0.8697 0.5747 21093TIP3 H219854 0.341 5.845 13.243 0.6275 0.6918 -1.3772 21094TIP3 OH219855 10.583 0.436 3.970 -0.1063 0.8450 0.0911 21094TIP3 H119856 10.677 0.417 3.980 0.0421 -0.7747 -3.1125 21094TIP3 H219857 10.579 0.494 3.894 -1.7484 -1.6793 -1.9501 21095TIP3 OH219858 4.953 5.674 8.989 -0.0482 0.0637 -0.2289 21095TIP3 H119859 4.995 5.602 9.036 -0.9940 0.2765 0.9712 21095TIP3 H219860 5.022 5.710 8.933 0.8207 -0.8431 0.2401 21096TIP3 OH219861 4.748 1.883 2.117 0.1288 0.4820 -0.0599 21096TIP3 H119862 4.716 1.921 2.035 -0.2187 0.0194 -0.1439 21096TIP3 H219863 4.836 1.851 2.096 -0.0938 0.0505 -0.3521 21097TIP3 OH219864 4.902 4.493 2.830 -0.3224 -0.4267 0.6404 21097TIP3 H119865 4.900 4.561 2.763 -0.9168 -1.0264 0.0342 21097TIP3 H219866 4.991 4.460 2.829 -0.9266 -2.2591 -1.7584 21098TIP3 OH219867 11.421 4.317 12.620 0.2589 -0.2922 0.2408 21098TIP3 H119868 11.338 4.283 12.654 0.3061 -0.1041 0.5449 21098TIP3 H219869 11.425 4.284 12.530 -0.4530 0.2347 0.0076 21099TIP3 OH219870 1.548 8.375 2.630 -0.1060 -0.1012 -0.0623 21099TIP3 H119871 1.517 8.284 2.629 1.2920 -0.7094 2.7375 21099TIP3 H219872 1.618 8.377 2.565 -0.5022 -0.8592 -0.5323 21100TIP3 OH219873 2.708 5.889 3.304 -0.0810 0.3129 -0.1559 21100TIP3 H119874 2.748 5.864 3.387 -3.2638 0.5859 1.5789 21100TIP3 H219875 2.631 5.833 3.296 0.3154 0.0340 -3.1757 21101TIP3 OH219876 4.849 1.892 3.933 0.0163 -0.0358 0.6840 21101TIP3 H119877 4.759 1.901 3.964 -0.0996 0.7826 0.1471 21101TIP3 H219878 4.899 1.952 3.989 0.2384 -0.5232 1.0103 21102TIP3 OH219879 10.533 10.913 11.261 -0.0008 0.0530 0.2350 21102TIP3 H119880 10.526 10.819 11.279 -1.8327 -0.1581 -1.3549 21102TIP3 H219881 10.626 10.932 11.270 0.6251 -2.2244 -0.7856 21103TIP3 OH219882 2.856 6.804 2.258 -0.3241 -0.1346 0.5769 21103TIP3 H119883 2.924 6.748 2.222 -0.2727 0.1914 0.1520 21103TIP3 H219884 2.774 6.767 2.226 -0.3178 -0.2526 0.6989 21104TIP3 OH219885 11.327 1.351 0.505 -0.2463 -0.2432 0.5691 21104TIP3 H119886 11.282 1.275 0.542 0.6508 -1.4542 -0.7347 21104TIP3 H219887 11.408 1.358 0.554 -0.4946 0.1131 0.9354 21105TIP3 OH219888 11.409 4.611 2.507 -0.1404 0.4265 -0.2441 21105TIP3 H119889 11.351 4.558 2.561 1.7303 -0.6863 0.7711 21105TIP3 H219890 11.363 4.619 2.423 -1.9059 -0.0499 0.6362 21106TIP3 OH219891 9.884 0.723 0.676 0.1859 -0.0744 0.0979 21106TIP3 H119892 9.859 0.700 0.765 0.5609 1.1436 0.5409 21106TIP3 H219893 9.871 0.643 0.625 -0.0000 -0.7887 1.2477 21107TIP3 OH219894 7.992 6.236 12.566 0.2652 -0.1938 0.3085 21107TIP3 H119895 8.060 6.252 12.631 0.3108 -2.2370 0.8292 21107TIP3 H219896 8.018 6.289 12.491 1.1642 0.8513 1.3133 21108TIP3 OH219897 1.373 2.595 10.273 0.2210 -0.1327 -0.0361 21108TIP3 H119898 1.325 2.521 10.235 0.0626 0.2093 -0.4951 21108TIP3 H219899 1.338 2.672 10.229 2.2531 0.0148 -1.5046 21109TIP3 OH219900 10.967 6.147 3.814 -0.5988 -0.0069 0.1997 21109TIP3 H119901 11.046 6.173 3.862 -0.1807 0.3157 -0.6410 21109TIP3 H219902 10.898 6.204 3.850 -0.1564 0.6948 -0.0283 21110TIP3 OH219903 5.553 8.072 0.889 -0.8294 0.4248 0.0861 21110TIP3 H119904 5.518 8.005 0.830 0.6615 -0.5911 0.2978 21110TIP3 H219905 5.537 8.154 0.843 -0.6845 -0.2512 -1.2487 21111TIP3 OH219906 4.383 0.763 2.541 -0.0355 0.1382 0.3383 21111TIP3 H119907 4.301 0.809 2.557 -0.8419 -1.4805 1.0423 21111TIP3 H219908 4.403 0.720 2.624 0.3447 -1.2841 -0.4596 21112TIP3 OH219909 0.563 7.012 4.051 0.4347 0.5601 0.0089 21112TIP3 H119910 0.587 7.104 4.064 1.7648 -0.0666 2.7387 21112TIP3 H219911 0.497 6.994 4.119 0.5875 -0.6225 -0.1258 21113TIP3 OH219912 2.153 11.597 3.816 -0.2016 0.2057 0.5847 21113TIP3 H119913 2.093 11.637 3.879 -0.1591 -0.7156 1.2293 21113TIP3 H219914 2.120 11.508 3.804 0.3186 0.0816 -0.0042 21114TIP3 OH219915 11.011 10.741 3.572 0.0006 -0.0718 -0.6393 21114TIP3 H119916 10.933 10.777 3.530 -0.2234 1.2328 0.7973 21114TIP3 H219917 11.028 10.800 3.645 1.3956 -1.2571 0.0444 21115TIP3 OH219918 3.446 1.501 10.251 -0.0052 0.9101 -0.0541 21115TIP3 H119919 3.419 1.591 10.233 0.4550 1.3272 1.2302 21115TIP3 H219920 3.506 1.508 10.325 0.7903 -0.3621 -0.5305 21116TIP3 OH219921 10.880 7.905 1.112 0.7051 -0.0208 -0.2041 21116TIP3 H119922 10.886 7.974 1.046 -0.1576 0.1269 -0.1341 21116TIP3 H219923 10.807 7.850 1.084 0.9864 -0.5487 0.0818 21117TIP3 OH219924 11.123 7.108 10.638 0.0936 0.3182 0.1680 21117TIP3 H119925 11.132 7.203 10.649 0.2979 0.1705 1.4149 21117TIP3 H219926 11.171 7.071 10.712 0.1662 -0.7702 -0.4043 21118TIP3 OH219927 11.073 2.555 12.230 -0.2287 0.8795 0.1810 21118TIP3 H119928 11.128 2.613 12.284 0.4935 1.5846 -1.2700 21118TIP3 H219929 10.990 2.552 12.277 -0.1096 2.6782 0.5920 21119TIP3 OH219930 10.366 7.534 9.792 0.1336 -0.2245 0.5392 21119TIP3 H119931 10.433 7.535 9.724 0.2892 -1.1910 0.6580 21119TIP3 H219932 10.286 7.561 9.747 0.4099 -0.0187 0.1668 21120TIP3 OH219933 3.003 1.939 9.616 0.2658 -0.4082 -0.0307 21120TIP3 H119934 3.057 1.883 9.671 1.1347 -0.4675 -0.9053 21120TIP3 H219935 2.979 1.884 9.541 -0.1286 -0.0604 -0.1676 21121TIP3 OH219936 9.517 4.850 2.378 -0.0567 -0.2012 -0.1758 21121TIP3 H119937 9.427 4.868 2.352 -0.4517 -1.8871 -0.0767 21121TIP3 H219938 9.565 4.839 2.296 -0.0343 0.2488 -0.2241 21122TIP3 OH219939 1.912 6.473 1.695 -0.0642 0.4344 0.3443 21122TIP3 H119940 1.897 6.517 1.778 -1.0882 -1.7751 1.4318 21122TIP3 H219941 1.849 6.400 1.695 0.8043 -0.4051 -1.7723 21123TIP3 OH219942 5.414 4.123 2.499 1.0002 0.6224 0.7602 21123TIP3 H119943 5.385 4.032 2.508 1.5760 0.5250 1.8956 21123TIP3 H219944 5.391 4.164 2.582 0.7497 1.5202 0.2566 21124TIP3 OH219945 3.278 8.514 2.436 0.8187 0.2090 -0.3943 21124TIP3 H119946 3.211 8.488 2.498 -0.8960 0.1919 -2.1447 21124TIP3 H219947 3.278 8.610 2.440 1.0850 0.1960 -0.0170 21125TIP3 OH219948 6.308 2.161 2.730 -0.6947 0.7398 0.3177 21125TIP3 H119949 6.301 2.116 2.645 -1.0092 1.2761 0.0558 21125TIP3 H219950 6.332 2.250 2.708 -1.6771 1.1231 0.7315 21126TIP3 OH219951 8.910 0.865 2.401 -0.1037 0.2594 0.9959 21126TIP3 H119952 8.836 0.820 2.361 0.6573 -0.5194 0.4285 21126TIP3 H219953 8.951 0.799 2.457 0.2162 0.6561 1.2331 21127TIP3 OH219954 11.078 6.024 12.762 -0.0150 -0.1560 1.2151 21127TIP3 H119955 11.002 5.976 12.728 0.7084 0.0275 -0.8346 21127TIP3 H219956 11.096 6.089 12.694 0.7061 1.1880 2.6601 21128TIP3 OH219957 7.495 8.809 3.982 0.2097 0.2372 -0.0961 21128TIP3 H119958 7.420 8.859 3.949 0.0558 -0.2541 -0.5032 21128TIP3 H219959 7.483 8.809 4.077 1.1238 2.3985 0.0621 21129TIP3 OH219960 2.134 11.234 11.262 -1.0149 0.2334 -0.1649 21129TIP3 H119961 2.181 11.203 11.339 -0.0765 -1.5738 -1.3744 21129TIP3 H219962 2.091 11.315 11.290 -0.4729 -0.2109 2.1310 21130TIP3 OH219963 5.330 2.777 10.384 -0.6530 -0.5990 0.1562 21130TIP3 H119964 5.423 2.792 10.365 -0.5265 -0.6302 0.7288 21130TIP3 H219965 5.327 2.686 10.413 -0.9584 -0.7834 -0.4446 21131TIP3 OH219966 3.534 9.277 13.222 0.0972 0.1139 -0.0546 21131TIP3 H119967 3.495 9.226 13.152 0.5497 -1.7305 0.9791 21131TIP3 H219968 3.472 9.349 13.236 -0.4688 -0.0130 -1.6673 21132TIP3 OH219969 3.288 2.749 1.910 0.0690 0.4823 -0.0319 21132TIP3 H119970 3.263 2.837 1.884 -2.7350 -0.6294 -1.4031 21132TIP3 H219971 3.309 2.704 1.828 -0.6666 -0.7235 0.4160 21133TIP3 OH219972 7.861 2.926 11.049 -0.2241 0.4564 -0.7596 21133TIP3 H119973 7.777 2.902 11.010 -1.6191 1.0693 1.7299 21133TIP3 H219974 7.868 3.020 11.036 0.4114 0.3304 -1.4660 21134TIP3 OH219975 2.856 6.299 0.470 0.2103 -0.8117 0.0929 21134TIP3 H119976 2.862 6.307 0.375 1.6346 -2.9125 -0.0792 21134TIP3 H219977 2.830 6.208 0.484 0.3969 -0.6449 1.7157 21135TIP3 OH219978 2.120 7.084 10.019 -0.1999 -0.0038 0.1738 21135TIP3 H119979 2.079 7.146 9.958 -2.2227 0.4192 1.8273 21135TIP3 H219980 2.082 6.999 9.996 -0.0184 -0.0503 0.0496 21136TIP3 OH219981 1.455 6.739 11.240 0.2585 0.1809 0.2176 21136TIP3 H119982 1.433 6.831 11.256 1.1623 0.6414 -1.0958 21136TIP3 H219983 1.513 6.740 11.164 0.1393 -1.4985 0.0597 21137TIP3 OH219984 7.617 4.649 10.317 -0.5340 -0.2503 -0.3718 21137TIP3 H119985 7.666 4.587 10.263 0.8175 2.5079 -2.6043 21137TIP3 H219986 7.670 4.660 10.396 0.6727 0.0569 -1.1928 21138TIP3 OH219987 9.039 5.604 12.697 0.2331 0.6407 -0.0761 21138TIP3 H119988 8.964 5.633 12.749 -0.1199 0.7349 -0.6415 21138TIP3 H219989 9.002 5.552 12.626 0.8234 -0.7377 0.5895 21139TIP3 OH219990 0.154 0.815 11.850 0.2753 -0.0731 -0.7649 21139TIP3 H119991 0.180 0.906 11.865 -1.6674 0.2095 1.5150 21139TIP3 H219992 0.203 0.766 11.916 1.2140 -0.7018 -1.9001 21140TIP3 OH219993 5.962 4.423 11.281 -0.2923 -0.4116 -0.0879 21140TIP3 H119994 5.913 4.366 11.221 -0.1881 -0.5725 -0.0204 21140TIP3 H219995 5.902 4.495 11.299 0.7098 1.2357 -2.7115 21141TIP3 OH219996 5.562 3.107 0.514 -0.2776 0.0196 -0.1585 21141TIP3 H119997 5.501 3.102 0.588 -0.2800 4.8122 0.4849 21141TIP3 H219998 5.508 3.091 0.437 -1.0973 -1.1864 0.6206 21142TIP3 OH219999 1.304 2.156 13.312 0.7522 0.3383 0.7494 21142TIP3 H120000 1.387 2.132 13.353 0.7046 0.4585 0.9185 21142TIP3 H220001 1.305 2.252 13.310 0.4582 0.3486 1.0815 21143TIP3 OH220002 8.917 4.557 11.081 0.3738 0.1013 0.1180 21143TIP3 H120003 8.935 4.472 11.120 1.1631 -0.2444 -0.9390 21143TIP3 H220004 8.851 4.597 11.138 -0.4933 -1.4832 0.2766 21144TIP3 OH220005 10.636 7.938 11.789 -0.2799 -0.5028 0.7361 21144TIP3 H120006 10.635 7.939 11.694 -2.6861 0.4098 0.7177 21144TIP3 H220007 10.592 7.857 11.813 0.8397 -1.0266 1.1264 21145TIP3 OH220008 10.193 0.923 0.893 -0.2822 0.2414 0.2102 21145TIP3 H120009 10.245 0.845 0.873 -0.5408 0.2789 -0.6471 21145TIP3 H220010 10.255 0.996 0.888 -0.2129 0.1804 0.1779 21146TIP3 OH220011 8.703 10.917 10.285 0.3179 -0.7670 -0.0385 21146TIP3 H120012 8.795 10.939 10.271 0.3711 -0.5506 0.5970 21146TIP3 H220013 8.682 10.956 10.370 -0.4097 -0.6749 -0.2567 21147TIP3 OH220014 0.532 11.055 2.721 -0.3043 0.0706 -0.0196 21147TIP3 H120015 0.478 11.080 2.796 -0.9212 -0.2382 -0.3512 21147TIP3 H220016 0.497 10.971 2.693 1.0109 -0.6447 0.3829 21148TIP3 OH220017 7.702 8.279 2.811 0.3436 0.4047 -0.3967 21148TIP3 H120018 7.659 8.206 2.767 0.6423 0.2406 -0.4240 21148TIP3 H220019 7.744 8.240 2.888 -0.5024 0.7565 0.2581 21149TIP3 OH220020 8.903 5.397 0.864 0.7961 0.4082 0.2555 21149TIP3 H120021 8.977 5.403 0.803 0.8605 -1.5656 0.0549 21149TIP3 H220022 8.826 5.402 0.808 0.8543 -1.1243 -0.0202 21150TIP3 OH220023 6.901 9.588 2.617 -0.0849 0.5178 -0.5889 21150TIP3 H120024 6.872 9.562 2.530 -2.2195 1.2969 -0.1596 21150TIP3 H220025 6.906 9.683 2.613 -0.0729 0.5512 0.1111 21151TIP3 OH220026 1.850 3.298 0.815 0.0006 -0.9225 -0.0000 21151TIP3 H120027 1.760 3.301 0.784 0.0789 0.3091 -0.1477 21151TIP3 H220028 1.900 3.266 0.739 -0.0952 0.0382 -0.4839 21152TIP3 OH220029 8.659 6.449 0.935 0.4220 -0.0413 -0.8447 21152TIP3 H120030 8.568 6.436 0.908 0.6210 -1.3562 -0.9685 21152TIP3 H220031 8.690 6.361 0.957 0.8856 0.6900 1.7863 21153TIP3 OH220032 8.676 0.449 0.634 0.1042 -0.5678 -0.1890 21153TIP3 H120033 8.630 0.486 0.709 -0.2548 1.0162 -1.1472 21153TIP3 H220034 8.680 0.355 0.652 2.4717 0.0026 3.1231 21154TIP3 OH220035 5.505 1.671 9.253 0.3839 0.4856 -0.2577 21154TIP3 H120036 5.547 1.589 9.276 0.4917 0.9312 1.3076 21154TIP3 H220037 5.457 1.653 9.173 -1.8532 -1.9262 1.4404 21155TIP3 OH220038 3.388 6.102 13.319 -0.0404 0.2959 0.9220 21155TIP3 H120039 3.463 6.045 13.334 -0.7510 -0.9809 -0.1875 21155TIP3 H220040 3.312 6.047 13.336 -0.7468 1.3382 1.2429 21156TIP3 OH220041 8.251 9.094 2.130 0.1353 -0.3709 -0.4283 21156TIP3 H120042 8.254 9.131 2.042 3.1266 -0.2510 -0.3777 21156TIP3 H220043 8.186 9.147 2.176 2.5355 3.5544 -1.0024 21157TIP3 OH220044 7.138 7.668 2.965 -0.0089 0.3105 -0.5450 21157TIP3 H120045 7.064 7.681 3.024 0.7656 -3.4361 1.6104 21157TIP3 H220046 7.105 7.607 2.899 -0.0398 2.2678 -2.4566 21158TIP3 OH220047 0.894 4.031 4.441 -0.0791 -0.2138 0.2715 21158TIP3 H120048 0.967 4.042 4.380 1.1266 -0.2524 1.6556 21158TIP3 H220049 0.913 4.092 4.512 -1.5408 -0.0432 0.5572 21159TIP3 OH220050 9.414 10.204 0.999 -0.1080 0.1596 -0.2274 21159TIP3 H120051 9.414 10.295 1.029 1.0182 0.0475 0.1549 21159TIP3 H220052 9.465 10.206 0.918 1.6654 -0.4483 0.8437 21160TIP3 OH220053 9.439 5.663 0.328 -0.0472 0.0055 0.2217 21160TIP3 H120054 9.511 5.636 0.271 -1.0779 -1.8954 -0.2533 21160TIP3 H220055 9.472 5.648 0.417 -0.3009 -2.2418 -0.0064 21161TIP3 OH220056 10.522 5.249 8.827 -0.1664 -0.4318 0.0843 21161TIP3 H120057 10.443 5.206 8.860 1.2881 -3.3141 0.1363 21161TIP3 H220058 10.579 5.177 8.800 2.0602 1.5618 -0.9255 21162TIP3 OH220059 10.597 1.038 9.325 0.6291 0.8052 0.0656 21162TIP3 H120060 10.522 0.979 9.323 0.8895 0.4574 -2.0060 21162TIP3 H220061 10.559 1.126 9.317 0.4117 0.6763 -0.3273 21163TIP3 OH220062 8.695 5.931 1.135 0.2889 -0.1335 -0.0138 21163TIP3 H120063 8.688 5.836 1.145 -0.9838 -0.3189 -2.0652 21163TIP3 H220064 8.615 5.956 1.088 1.8577 1.5283 -2.0111 21164TIP3 OH220065 4.134 8.915 8.656 0.3324 0.2334 0.3150 21164TIP3 H120066 4.084 8.870 8.588 -1.6576 1.2032 1.0698 21164TIP3 H220067 4.226 8.900 8.632 -0.2923 -0.1410 -2.0886 21165TIP3 OH220068 1.495 4.445 11.244 -0.1311 -0.1935 -0.3743 21165TIP3 H120069 1.415 4.428 11.294 -0.3793 1.6629 -0.0425 21165TIP3 H220070 1.507 4.367 11.191 -1.3570 -1.1152 0.6374 21166TIP3 OH220071 7.591 7.800 3.398 0.0767 0.4047 -0.1916 21166TIP3 H120072 7.554 7.786 3.311 -0.5123 2.7462 -0.3781 21166TIP3 H220073 7.532 7.754 3.458 -0.2596 -0.0934 -0.8930 21167TIP3 OH220074 2.527 6.229 11.089 0.4695 -0.3954 -0.0411 21167TIP3 H120075 2.575 6.214 11.170 1.7482 0.2498 -0.6631 21167TIP3 H220076 2.448 6.276 11.117 -0.7188 -2.9207 1.1960 21168TIP3 OH220077 2.827 7.716 10.171 -0.2822 0.5416 -0.1122 21168TIP3 H120078 2.867 7.791 10.126 1.8034 -0.6992 -0.5083 21168TIP3 H220079 2.888 7.644 10.154 -0.9869 -0.7010 2.2154 21169TIP3 OH220080 4.062 5.298 0.159 0.2139 0.2814 -0.2636 21169TIP3 H120081 4.134 5.331 0.212 2.0879 -1.0959 -1.7727 21169TIP3 H220082 4.077 5.336 0.072 -0.8659 -0.0695 -0.6199 21170TIP3 OH220083 5.668 4.590 8.790 0.3513 0.2249 -0.4051 21170TIP3 H120084 5.674 4.663 8.852 -1.0128 -0.7254 0.8955 21170TIP3 H220085 5.648 4.633 8.706 -3.9334 1.3050 0.9152 21171TIP3 OH220086 2.781 4.377 3.404 -0.0404 0.2587 -0.5810 21171TIP3 H120087 2.729 4.332 3.472 3.1904 -1.2270 1.1244 21171TIP3 H220088 2.808 4.459 3.446 1.5521 -0.4398 -0.1532 21172TIP3 OH220089 0.810 9.951 10.598 0.2757 0.2742 -0.1958 21172TIP3 H120090 0.900 9.982 10.608 0.5372 -0.7187 0.7364 21172TIP3 H220091 0.800 9.934 10.505 0.9151 0.7840 -0.3629 21173TIP3 OH220092 8.782 4.562 3.791 0.3763 -0.3653 -0.4261 21173TIP3 H120093 8.778 4.576 3.886 -1.1425 -0.8416 -0.3893 21173TIP3 H220094 8.830 4.638 3.758 -1.1474 1.0801 0.5084 21174TIP3 OH220095 8.359 2.802 12.459 -0.2508 0.3677 0.1526 21174TIP3 H120096 8.263 2.800 12.458 -0.2743 1.2317 0.0968 21174TIP3 H220097 8.385 2.713 12.436 -1.0313 -0.6541 2.8269 21175TIP3 OH220098 4.478 3.510 12.442 0.5195 -0.1235 -0.0091 21175TIP3 H120099 4.526 3.428 12.431 1.3961 0.1884 1.2179 21175TIP3 H220100 4.406 3.487 12.502 2.1016 0.4174 2.2402 21176TIP3 OH220101 6.382 2.950 10.193 0.3241 -0.0775 -0.3958 21176TIP3 H120102 6.367 2.995 10.110 0.1679 -0.3901 -0.5383 21176TIP3 H220103 6.390 2.857 10.169 -1.2038 -0.3610 0.1093 21177TIP3 OH220104 1.621 4.927 10.794 -0.3785 0.0867 0.6453 21177TIP3 H120105 1.675 4.945 10.718 -0.9915 3.0841 0.7866 21177TIP3 H220106 1.681 4.888 10.858 1.3651 2.1230 0.3562 21178TIP3 OH220107 0.838 4.922 1.225 -0.3480 -0.2352 -0.0598 21178TIP3 H120108 0.889 4.886 1.152 -0.2152 1.5203 -0.8885 21178TIP3 H220109 0.900 4.930 1.297 -0.4012 -1.6873 0.1608 21179TIP3 OH220110 10.162 6.825 2.324 0.2955 -0.0089 -0.1736 21179TIP3 H120111 10.242 6.788 2.288 0.0753 1.5782 -2.5484 21179TIP3 H220112 10.095 6.805 2.258 -0.6966 0.9703 0.5026 21180TIP3 OH220113 6.595 0.298 9.916 -0.3173 -0.4254 -0.1674 21180TIP3 H120114 6.546 0.357 9.859 -1.2372 -0.0026 1.0048 21180TIP3 H220115 6.662 0.354 9.955 0.2728 -0.6988 -0.7831 21181TIP3 OH220116 4.458 6.661 9.936 0.0967 -0.3790 0.2563 21181TIP3 H120117 4.444 6.709 10.017 -1.5110 -0.7614 0.2337 21181TIP3 H220118 4.402 6.584 9.943 -0.7288 -0.0003 -1.5388 21182TIP3 OH220119 4.692 4.352 3.298 -0.5056 -0.3303 0.1059 21182TIP3 H120120 4.750 4.298 3.353 -0.3014 0.4145 0.6347 21182TIP3 H220121 4.694 4.310 3.212 0.9309 -0.2415 0.0791 21183TIP3 OH220122 9.678 11.354 11.243 -0.1548 0.1597 0.6957 21183TIP3 H120123 9.736 11.382 11.314 0.0902 0.1213 0.5125 21183TIP3 H220124 9.731 11.295 11.190 -0.2794 0.3238 0.3834 21184TIP3 OH220125 9.318 7.424 12.757 0.1131 0.0526 0.6088 21184TIP3 H120126 9.346 7.513 12.780 0.6400 0.3889 -1.1646 21184TIP3 H220127 9.261 7.437 12.681 3.1513 -1.3073 -2.1257 21185TIP3 OH220128 2.578 6.348 5.367 -0.2471 0.2486 0.1530 21185TIP3 H120129 2.580 6.287 5.440 -0.4770 -1.7543 -1.4356 21185TIP3 H220130 2.623 6.303 5.296 0.8471 2.5169 -0.7129 21186TIP3 OH220131 10.663 1.922 1.443 0.2382 0.1130 0.0179 21186TIP3 H120132 10.613 1.842 1.426 3.3312 -1.8920 -0.4025 21186TIP3 H220133 10.640 1.980 1.370 -0.8603 -1.0221 -0.5928 21187TIP3 OH220134 10.258 5.514 1.618 0.0110 -0.2782 -0.0327 21187TIP3 H120135 10.331 5.574 1.636 2.0967 -2.4934 -0.4435 21187TIP3 H220136 10.183 5.552 1.663 1.6592 1.6527 1.2627 21188TIP3 OH220137 2.257 7.794 3.415 0.0008 -0.0590 0.0608 21188TIP3 H120138 2.194 7.796 3.343 -0.3245 -1.2779 0.3012 21188TIP3 H220139 2.336 7.835 3.379 -0.3854 -0.0130 -0.7550 21189TIP3 OH220140 1.070 6.976 9.513 -0.3273 0.6306 -0.6850 21189TIP3 H120141 0.988 6.963 9.466 -2.0985 0.0004 2.3437 21189TIP3 H220142 1.056 7.055 9.564 0.8310 0.3182 0.1452 21190TIP3 OH220143 6.408 4.614 0.849 -0.4770 0.3070 -0.0775 21190TIP3 H120144 6.475 4.676 0.822 0.4133 -0.0646 1.2079 21190TIP3 H220145 6.401 4.625 0.944 -2.5721 0.6580 -0.2195 21191TIP3 OH220146 6.578 10.207 10.235 0.1164 -0.6069 0.0542 21191TIP3 H120147 6.514 10.231 10.303 0.5478 0.1983 0.1879 21191TIP3 H220148 6.636 10.282 10.230 0.1031 -0.6680 -1.2129 21192TIP3 OH220149 10.813 1.692 3.106 -0.2294 0.2983 0.5164 21192TIP3 H120150 10.773 1.633 3.043 -0.2590 0.3793 0.4596 21192TIP3 H220151 10.783 1.779 3.080 0.8477 0.4863 -0.1824 21193TIP3 OH220152 3.899 9.806 1.936 -0.1058 -0.0653 0.0488 21193TIP3 H120153 3.902 9.814 2.032 1.0619 -1.1977 0.1315 21193TIP3 H220154 3.818 9.759 1.919 0.7339 -1.8047 0.6659 21194TIP3 OH220155 5.702 10.391 2.139 0.4433 0.2956 -0.3900 21194TIP3 H120156 5.668 10.480 2.124 0.9245 0.3278 -1.3533 21194TIP3 H220157 5.783 10.388 2.089 1.6703 0.0704 1.5382 21195TIP3 OH220158 0.228 6.516 1.926 -0.4973 0.1691 -0.4471 21195TIP3 H120159 0.244 6.491 1.835 -1.5199 0.9027 -0.8456 21195TIP3 H220160 0.255 6.608 1.930 0.8177 -0.2169 0.3551 21196TIP3 OH220161 11.077 10.086 0.633 0.7561 -0.0293 -0.5669 21196TIP3 H120162 11.115 10.142 0.565 -1.0030 1.8598 -0.1200 21196TIP3 H220163 11.152 10.052 0.682 1.9570 2.7487 -0.2714 21197TIP3 OH220164 9.705 2.023 3.676 -0.1495 -0.5216 0.0214 21197TIP3 H120165 9.714 2.106 3.723 0.7209 -0.0871 -0.8614 21197TIP3 H220166 9.672 2.049 3.589 -0.0727 -1.1245 -0.1918 21198TIP3 OH220167 5.242 9.542 12.919 -0.2839 0.3616 0.4561 21198TIP3 H120168 5.224 9.628 12.881 -0.7273 0.0455 -0.0488 21198TIP3 H220169 5.186 9.481 12.870 2.9859 -0.8786 -2.0558 21199TIP3 OH220170 4.670 6.536 3.859 0.2018 -0.0223 0.2615 21199TIP3 H120171 4.656 6.585 3.778 -1.0435 -0.1262 0.3940 21199TIP3 H220172 4.691 6.603 3.924 -0.0741 0.1996 0.1274 21200TIP3 OH220173 10.786 6.974 3.566 0.0834 -0.2534 -0.3290 21200TIP3 H120174 10.785 7.069 3.581 -2.2767 -0.1160 -0.8564 21200TIP3 H220175 10.861 6.942 3.616 0.2918 1.7571 0.7584 21201TIP3 OH220176 3.250 8.255 10.907 0.3598 0.8993 -0.5529 21201TIP3 H120177 3.249 8.336 10.857 0.9039 0.2793 -1.6118 21201TIP3 H220178 3.166 8.254 10.952 0.0644 1.7285 -1.0595 21202TIP3 OH220179 10.124 5.438 10.870 -0.2841 0.0446 -0.3658 21202TIP3 H120180 10.147 5.434 10.777 -0.0800 -0.6223 -0.2926 21202TIP3 H220181 10.159 5.357 10.907 -0.5586 0.2004 0.2524 21203TIP3 OH220182 4.105 4.776 0.629 -0.1412 0.0390 0.2587 21203TIP3 H120183 4.183 4.804 0.676 0.2281 0.3802 -0.5405 21203TIP3 H220184 4.125 4.792 0.537 -1.4621 0.9391 0.0846 21204TIP3 OH220185 8.605 9.955 8.553 -0.2979 0.9828 -0.0710 21204TIP3 H120186 8.651 10.026 8.508 2.1740 -0.1696 0.5021 21204TIP3 H220187 8.603 9.883 8.489 -0.6360 0.7538 0.1912 21205TIP3 OH220188 2.870 7.842 10.449 0.2295 -0.0972 0.0335 21205TIP3 H120189 2.834 7.813 10.366 0.1856 1.0532 -0.3643 21205TIP3 H220190 2.930 7.771 10.475 0.4992 -0.3221 -1.1390 21206TIP3 OH220191 9.009 9.684 9.715 0.0081 -0.3318 0.0365 21206TIP3 H120192 8.927 9.726 9.738 1.4727 1.4213 2.5589 21206TIP3 H220193 9.040 9.644 9.796 2.5136 0.7616 -0.2605 21207TIP3 OH220194 10.873 3.949 9.831 0.0756 0.0545 0.0649 21207TIP3 H120195 10.846 4.027 9.879 1.8053 -0.0406 1.2831 21207TIP3 H220196 10.931 3.981 9.763 1.2890 -0.1820 0.9561 21208TIP3 OH220197 9.038 6.112 13.383 0.4943 0.0513 0.0930 21208TIP3 H120198 9.093 6.185 13.411 -0.1008 -0.1831 2.0010 21208TIP3 H220199 8.948 6.144 13.392 0.2578 -0.3559 -0.7128 21209TIP3 OH220200 4.286 2.400 2.562 -0.2509 -0.0846 -0.4525 21209TIP3 H120201 4.226 2.380 2.633 -0.7711 1.2285 -0.4979 21209TIP3 H220202 4.348 2.327 2.561 -1.2891 -0.9876 0.1901 21210TIP3 OH220203 1.449 6.335 3.043 -0.2462 -0.3494 -0.5584 21210TIP3 H120204 1.449 6.416 2.992 1.8826 -1.0530 -1.8109 21210TIP3 H220205 1.369 6.290 3.016 -0.2279 0.2497 -1.6856 21211TIP3 OH220206 3.737 7.581 2.121 -0.2318 0.3947 -0.1726 21211TIP3 H120207 3.822 7.577 2.077 -0.8171 -0.0691 -1.2989 21211TIP3 H220208 3.720 7.490 2.147 -0.2422 0.5397 0.3388 21212TIP3 OH220209 0.595 8.512 3.886 0.1466 0.1948 -0.6874 21212TIP3 H120210 0.525 8.453 3.914 1.1391 -0.2382 1.0279 21212TIP3 H220211 0.657 8.512 3.959 1.3215 1.5525 -1.6302 21213TIP3 OH220212 2.607 0.960 13.609 -0.0862 0.4223 0.4606 21213TIP3 H120213 2.519 0.925 13.594 0.4473 -2.1878 2.6372 21213TIP3 H220214 2.634 0.993 13.524 -1.7634 -2.1781 -1.2488 21214TIP3 OH220215 3.380 3.367 0.765 0.0022 -0.0881 -0.0196 21214TIP3 H120216 3.379 3.325 0.679 0.7719 -0.0999 -0.0359 21214TIP3 H220217 3.378 3.461 0.747 0.5002 -0.0844 -0.0670 21215TIP3 OH220218 9.230 7.592 11.480 0.1276 -0.1528 0.1381 21215TIP3 H120219 9.161 7.643 11.522 0.9736 1.1241 0.0023 21215TIP3 H220220 9.263 7.535 11.550 -0.7028 -0.4215 0.3262 21216TIP3 OH220221 3.020 7.598 9.633 0.2561 -0.4619 0.7178 21216TIP3 H120222 2.997 7.505 9.642 1.1648 -0.6366 1.3044 21216TIP3 H220223 3.057 7.604 9.545 0.1008 -0.6347 0.6396 21217TIP3 OH220224 0.894 5.885 13.232 -0.0216 0.1097 0.0517 21217TIP3 H120225 0.880 5.829 13.308 0.8455 -1.0465 -0.6043 21217TIP3 H220226 0.818 5.870 13.177 -0.3370 0.4552 0.3857 21218TIP3 OH220227 3.654 7.921 1.315 0.3696 -0.1767 0.0960 21218TIP3 H120228 3.591 7.853 1.339 1.7452 -0.1976 4.3914 21218TIP3 H220229 3.603 7.985 1.266 -1.6822 -2.6929 -1.2959 21219TIP3 OH220230 0.558 11.077 12.082 -0.5928 0.0235 -0.8108 21219TIP3 H120231 0.594 11.155 12.123 -1.3555 -0.0951 0.1064 21219TIP3 H220232 0.463 11.088 12.089 -0.8108 -2.4149 2.2318 21220TIP3 OH220233 11.439 1.916 9.891 -0.1857 0.1617 -0.4144 21220TIP3 H120234 11.499 1.846 9.866 0.8219 1.4617 -1.8270 21220TIP3 H220235 11.467 1.941 9.980 0.3489 -0.2773 -0.4548 21221TIP3 OH220236 7.983 1.032 11.095 -0.5610 -0.2238 -0.4532 21221TIP3 H120237 7.969 1.065 11.183 -0.5164 1.3634 -1.0068 21221TIP3 H220238 8.075 1.005 11.093 -0.4601 0.0975 -0.1370 21222TIP3 OH220239 3.786 3.516 12.319 0.1641 -0.0743 0.4709 21222TIP3 H120240 3.847 3.543 12.388 0.7566 0.2194 -0.1528 21222TIP3 H220241 3.840 3.514 12.240 -0.0248 -2.3612 0.3400 21223TIP3 OH220242 5.063 8.135 4.045 -0.1865 0.3831 -0.4069 21223TIP3 H120243 5.137 8.173 3.999 -2.5354 2.1507 -3.0888 21223TIP3 H220244 5.059 8.044 4.016 -0.0817 0.7697 -1.6842 21224TIP3 OH220245 3.746 5.837 9.737 -0.8643 -0.1136 -0.0054 21224TIP3 H120246 3.752 5.932 9.737 0.2598 -0.1619 0.8088 21224TIP3 H220247 3.738 5.813 9.645 0.1664 0.7149 -0.3206 21225TIP3 OH220248 3.408 3.756 12.993 0.0811 0.6180 -0.0227 21225TIP3 H120249 3.390 3.791 12.906 -0.9305 -0.0592 -0.0976 21225TIP3 H220250 3.377 3.666 12.990 -0.2983 0.6938 1.1428 21226TIP3 OH220251 7.471 9.334 1.036 0.8561 -0.3074 0.3944 21226TIP3 H120252 7.452 9.336 0.942 0.4424 -3.0430 0.3442 21226TIP3 H220253 7.452 9.423 1.066 3.8134 1.5196 -2.5685 21227TIP3 OH220254 9.593 6.608 2.609 0.1964 0.2161 0.2554 21227TIP3 H120255 9.596 6.606 2.705 -0.7156 -1.1415 0.2858 21227TIP3 H220256 9.651 6.537 2.582 1.0464 1.0719 -0.2471 21228TIP3 OH220257 8.242 4.666 12.348 0.3887 0.2127 -0.3583 21228TIP3 H120258 8.170 4.609 12.321 -0.5798 0.2051 1.9707 21228TIP3 H220259 8.206 4.755 12.341 0.2410 0.2294 0.4211 21229TIP3 OH220260 6.981 1.692 8.680 -0.9058 -0.2459 0.6562 21229TIP3 H120261 7.077 1.694 8.679 -0.8573 -0.4391 -2.1261 21229TIP3 H220262 6.960 1.611 8.727 0.1725 0.5747 2.7201 21230TIP3 OH220263 10.345 2.657 10.477 0.2035 -0.4925 0.3348 21230TIP3 H120264 10.251 2.641 10.474 0.0478 0.3826 0.0624 21230TIP3 H220265 10.355 2.726 10.542 0.9304 -2.1530 2.0825 21231TIP3 OH220266 2.880 9.900 12.129 -0.6289 0.7832 0.7324 21231TIP3 H120267 2.837 9.966 12.075 -0.2526 0.5700 0.1609 21231TIP3 H220268 2.967 9.936 12.148 -0.3614 0.3957 0.2851 21232TIP3 OH220269 2.150 5.580 4.960 0.1458 0.1281 0.3044 21232TIP3 H120270 2.155 5.486 4.977 -1.0930 0.4985 3.4122 21232TIP3 H220271 2.056 5.598 4.950 0.3088 1.1425 0.4933 21233TIP3 OH220272 11.008 6.223 1.314 0.1662 -0.4877 -0.3249 21233TIP3 H120273 11.096 6.216 1.277 0.0995 0.3836 -0.6759 21233TIP3 H220274 11.018 6.281 1.389 -0.2284 0.2133 -0.8036 21234TIP3 OH220275 0.955 7.994 10.839 -0.7405 -0.6243 -0.5542 21234TIP3 H120276 1.045 7.995 10.872 -1.1348 -0.0334 0.5353 21234TIP3 H220277 0.959 7.939 10.761 1.0958 1.5947 -2.1304 21235TIP3 OH220278 5.697 3.139 12.280 -0.1532 0.1148 0.3689 21235TIP3 H120279 5.730 3.209 12.336 -0.2347 -0.1301 0.7236 21235TIP3 H220280 5.775 3.101 12.241 -0.1759 1.2464 -0.8498 21236TIP3 OH220281 1.663 6.769 11.041 -0.2273 -0.2304 -0.5702 21236TIP3 H120282 1.648 6.862 11.027 1.2090 0.5168 2.1319 21236TIP3 H220283 1.754 6.764 11.073 -0.6027 -2.4077 0.3156 21237TIP3 OH220284 9.713 3.884 11.009 -0.5412 -0.4572 -0.4667 21237TIP3 H120285 9.624 3.908 11.036 -0.0793 -0.2060 0.9064 21237TIP3 H220286 9.733 3.806 11.061 -0.2553 -1.0104 -1.3873 21238TIP3 OH220287 2.045 4.270 10.238 -0.2927 0.4832 -0.1618 21238TIP3 H120288 2.132 4.264 10.198 -0.6229 0.6185 -0.9133 21238TIP3 H220289 2.004 4.345 10.194 -0.8243 0.3597 0.1239 21239TIP3 OH220290 3.465 6.188 4.541 0.1008 0.0197 0.4292 21239TIP3 H120291 3.439 6.153 4.456 -0.5443 1.2224 0.1049 21239TIP3 H220292 3.486 6.111 4.593 0.7193 -0.7289 -0.8772 21240TIP3 OH220293 6.084 11.281 3.309 -0.1496 0.3229 -0.5394 21240TIP3 H120294 6.176 11.256 3.298 0.1644 1.2541 -0.1838 21240TIP3 H220295 6.053 11.297 3.219 0.4738 1.4289 -0.5769 21241TIP3 OH220296 2.311 11.462 10.129 0.0508 -0.2715 0.0958 21241TIP3 H120297 2.307 11.386 10.188 2.0192 -0.6472 -0.2159 21241TIP3 H220298 2.390 11.509 10.155 -0.2698 0.7928 -0.7833 21242TIP3 OH220299 1.834 5.790 1.087 0.0396 -0.0781 0.3589 21242TIP3 H120300 1.793 5.711 1.121 0.5854 0.0003 1.2166 21242TIP3 H220301 1.897 5.758 1.022 -1.1653 -0.2134 -0.7774 21243TIP3 OH220302 3.891 3.476 11.304 0.2539 -0.0200 -0.2729 21243TIP3 H120303 3.886 3.381 11.298 0.8157 -0.3263 2.6218 21243TIP3 H220304 3.810 3.502 11.348 0.3077 0.8016 -0.6380 21244TIP3 OH220305 2.293 5.072 1.733 0.1546 0.5299 0.1391 21244TIP3 H120306 2.237 5.149 1.728 -4.0666 -2.1412 1.1955 21244TIP3 H220307 2.310 5.060 1.826 -0.5341 -0.6296 0.1289 21245TIP3 OH220308 8.929 2.331 8.261 -0.1726 0.1398 -0.9552 21245TIP3 H120309 8.914 2.418 8.299 2.8670 0.6565 -0.6667 21245TIP3 H220310 8.886 2.271 8.322 -4.1618 1.3991 -2.2279 21246TIP3 OH220311 10.053 8.770 4.991 -0.2903 0.3505 0.2957 21246TIP3 H120312 10.011 8.684 4.985 0.2406 0.1917 -2.4839 21246TIP3 H220313 9.980 8.831 5.004 -1.1152 -0.2358 -1.2486 21247TIP3 OH220314 5.014 9.344 2.349 -0.3427 0.1092 -0.3546 21247TIP3 H120315 4.932 9.298 2.369 -0.1641 -0.0270 0.0701 21247TIP3 H220316 5.002 9.375 2.259 -0.5819 -0.5165 -0.5469 21248TIP3 OH220317 4.159 9.442 3.917 -0.4126 0.1722 -0.4630 21248TIP3 H120318 4.224 9.383 3.880 -0.8311 -0.2982 -0.4676 21248TIP3 H220319 4.177 9.443 4.011 0.1617 0.7534 -0.5723 21249TIP3 OH220320 3.738 11.393 9.878 -0.5757 -0.2937 0.0661 21249TIP3 H120321 3.814 11.376 9.821 0.2268 -0.4654 1.1414 21249TIP3 H220322 3.676 11.440 9.823 -0.1667 -1.1622 -1.1728 21250TIP3 OH220323 1.029 4.537 1.089 0.1744 -0.0841 -0.9581 21250TIP3 H120324 1.048 4.452 1.127 -0.4102 0.0586 -0.3175 21250TIP3 H220325 0.981 4.518 1.008 -1.2276 -0.3611 -0.1018 21251TIP3 OH220326 3.672 4.960 12.210 0.3396 0.1226 0.1392 21251TIP3 H120327 3.711 4.973 12.124 0.3805 0.0338 0.1439 21251TIP3 H220328 3.596 4.905 12.194 1.6057 -1.7993 0.4300 21252TIP3 OH220329 4.882 0.725 9.947 0.7876 -0.0828 -0.0404 21252TIP3 H120330 4.953 0.721 9.882 0.6628 -0.7068 -0.1454 21252TIP3 H220331 4.884 0.815 9.980 0.6134 0.3404 -1.1663 21253TIP3 OH220332 4.773 4.679 12.942 0.2211 -0.2713 0.7634 21253TIP3 H120333 4.854 4.633 12.963 0.1241 0.6284 3.5479 21253TIP3 H220334 4.800 4.765 12.910 0.3486 -0.9420 -1.0261 21254TIP3 OH220335 1.609 2.183 1.463 -0.3992 0.4095 0.0485 21254TIP3 H120336 1.583 2.208 1.374 1.2394 0.7095 -0.3855 21254TIP3 H220337 1.700 2.155 1.454 0.2759 1.8178 1.8734 21255TIP3 OH220338 1.585 4.883 4.479 -0.0277 0.1832 0.5391 21255TIP3 H120339 1.648 4.865 4.549 -0.3876 1.3708 1.1851 21255TIP3 H220340 1.633 4.936 4.416 1.4127 -3.6419 -1.9769 21256TIP3 OH220341 3.017 5.625 10.969 -0.3283 0.1594 0.3087 21256TIP3 H120342 2.985 5.626 10.879 -1.4296 -0.0804 0.6806 21256TIP3 H220343 3.073 5.547 10.973 -1.1948 -0.4947 0.1227 21257TIP3 OH220344 10.022 2.617 2.002 -0.3153 -0.0614 0.2162 21257TIP3 H120345 10.046 2.533 2.041 -0.3214 -0.5276 -0.7451 21257TIP3 H220346 9.962 2.594 1.931 -0.8321 0.8133 0.3512 21258TIP3 OH220347 3.710 6.972 8.950 -0.2948 -0.1271 0.0258 21258TIP3 H120348 3.670 6.895 8.910 -1.8015 1.3218 -1.4000 21258TIP3 H220349 3.693 7.043 8.888 0.6099 1.4641 1.5177 21259TIP3 OH220350 7.032 4.635 11.313 -0.2740 -0.1220 -0.0981 21259TIP3 H120351 6.947 4.591 11.313 -1.6541 2.2692 -1.9707 21259TIP3 H220352 7.033 4.685 11.394 -0.6677 -0.1689 -0.0625 21260TIP3 OH220353 0.784 6.139 9.152 -0.3381 0.3830 0.0069 21260TIP3 H120354 0.748 6.177 9.232 1.2123 -0.5636 1.2240 21260TIP3 H220355 0.710 6.132 9.092 -1.0250 3.8349 0.2202 21261TIP3 OH220356 2.427 8.079 11.014 0.1689 -0.0276 0.2651 21261TIP3 H120357 2.474 7.999 10.994 0.4263 -0.2061 1.5091 21261TIP3 H220358 2.378 8.059 11.094 -0.4355 0.7809 0.1082 21262TIP3 OH220359 2.236 10.146 10.559 0.3838 0.2979 0.3796 21262TIP3 H120360 2.259 10.225 10.607 3.0111 -0.3980 0.3813 21262TIP3 H220361 2.293 10.078 10.594 0.3236 -0.9137 -1.6650 21263TIP3 OH220362 1.361 9.812 3.246 0.4137 -0.0178 0.0733 21263TIP3 H120363 1.359 9.881 3.180 0.8279 -1.3965 -1.4616 21263TIP3 H220364 1.299 9.746 3.214 0.0456 -0.3837 1.4754 21264TIP3 OH220365 2.555 4.251 0.746 0.3227 0.0145 -0.0352 21264TIP3 H120366 2.467 4.290 0.744 -0.3277 -1.4342 -1.1290 21264TIP3 H220367 2.603 4.296 0.677 0.0480 -0.0339 -0.2610 21265TIP3 OH220368 4.808 2.813 9.795 0.3142 -0.1177 -0.3267 21265TIP3 H120369 4.776 2.849 9.878 1.7020 0.5680 -0.0490 21265TIP3 H220370 4.754 2.736 9.779 0.3365 -0.5538 1.4851 21266TIP3 OH220371 4.477 10.034 2.429 -0.1147 -0.3290 -0.1472 21266TIP3 H120372 4.556 10.077 2.462 -0.2199 -0.7686 0.6998 21266TIP3 H220373 4.498 9.941 2.429 -0.6493 -0.4522 0.1252 21267TIP3 OH220374 1.854 10.193 11.796 -0.1572 -0.4388 0.3656 21267TIP3 H120375 1.810 10.242 11.866 1.0661 0.5659 0.4702 21267TIP3 H220376 1.910 10.130 11.842 0.5617 0.1456 0.3112 21268TIP3 OH220377 10.712 4.580 9.508 0.1980 -0.0560 -0.4496 21268TIP3 H120378 10.629 4.540 9.536 0.6271 0.0491 1.0595 21268TIP3 H220379 10.713 4.666 9.551 2.0283 -0.8987 1.3128 21269TIP3 OH220380 2.131 7.063 11.941 0.6804 0.2323 0.2107 21269TIP3 H120381 2.203 7.036 11.997 -1.3740 -0.1419 2.8771 21269TIP3 H220382 2.052 7.047 11.993 -1.4207 0.0585 -2.7378 21270TIP3 OH220383 4.305 4.291 4.861 0.1556 -0.3347 -0.1032 21270TIP3 H120384 4.245 4.221 4.835 1.6584 -1.9069 0.4890 21270TIP3 H220385 4.377 4.246 4.905 0.7145 1.6914 1.1828 21271TIP3 OH220386 5.599 3.947 1.898 -0.1154 -0.0579 -0.6432 21271TIP3 H120387 5.535 3.938 1.827 -0.4625 0.7899 -0.4497 21271TIP3 H220388 5.577 4.031 1.939 1.2259 0.3276 -0.6776 21272TIP3 OH220389 3.401 9.691 8.904 -0.5054 -0.1331 -0.0764 21272TIP3 H120390 3.406 9.595 8.913 -1.5364 -0.2238 -0.3500 21272TIP3 H220391 3.341 9.718 8.972 -0.7707 0.2399 -0.4558 21273TIP3 OH220392 11.566 2.453 2.038 0.7518 -0.0099 0.0313 21273TIP3 H120393 11.567 2.392 2.112 -0.2820 -0.9721 -0.7057 21273TIP3 H220394 11.507 2.523 2.065 -2.0997 -1.8531 -0.9333 21274TIP3 OH220395 2.590 5.334 2.134 0.3833 0.5023 0.0572 21274TIP3 H120396 2.617 5.260 2.188 0.5708 -0.8370 -1.7588 21274TIP3 H220397 2.496 5.321 2.119 0.6221 -0.0082 -1.1363 21275TIP3 OH220398 1.723 2.029 11.754 -0.2195 -0.1234 0.0862 21275TIP3 H120399 1.744 2.060 11.666 0.3524 -2.3485 -0.6277 21275TIP3 H220400 1.803 2.042 11.804 -0.4546 0.8754 0.2262 21276TIP3 OH220401 6.196 5.658 3.019 -0.1084 -0.1288 0.3796 21276TIP3 H120402 6.203 5.725 3.087 -2.2843 1.4507 -0.8419 21276TIP3 H220403 6.200 5.575 3.067 0.5286 0.8704 2.1597 21277TIP3 OH220404 3.699 5.421 0.449 0.4884 -0.3244 0.1445 21277TIP3 H120405 3.718 5.476 0.525 -1.1262 -0.4085 0.6454 21277TIP3 H220406 3.652 5.346 0.485 1.1845 -1.2184 -0.7504 21278TIP3 OH220407 10.546 2.387 13.066 0.5521 -0.1562 0.1505 21278TIP3 H120408 10.590 2.470 13.081 2.5103 -1.2757 0.8889 21278TIP3 H220409 10.616 2.325 13.046 -0.6590 -2.0145 1.3279 21279TIP3 OH220410 8.857 7.771 10.436 -0.1055 0.5272 -0.0406 21279TIP3 H120411 8.806 7.853 10.442 -0.8828 -0.0331 1.9271 21279TIP3 H220412 8.941 7.798 10.399 0.5299 2.7055 2.6303 21280TIP3 OH220413 10.904 9.441 0.796 0.8919 0.0302 -0.5955 21280TIP3 H120414 10.885 9.381 0.723 0.3580 -0.7862 0.2075 21280TIP3 H220415 10.900 9.386 0.874 -2.5983 1.6171 0.5386 21281TIP3 OH220416 3.603 1.312 10.101 -0.1304 -0.4240 0.1949 21281TIP3 H120417 3.692 1.344 10.086 -0.3377 -0.1479 -0.4814 21281TIP3 H220418 3.561 1.381 10.152 -0.5209 0.3245 -1.1046 21282TIP3 OH220419 0.284 3.756 0.245 0.3907 -0.4092 -0.1070 21282TIP3 H120420 0.237 3.804 0.178 0.1770 -0.1199 0.2465 21282TIP3 H220421 0.222 3.691 0.277 0.2966 -0.1613 0.2172 21283TIP3 OH220422 5.218 8.652 1.362 0.3474 -0.5567 0.0169 21283TIP3 H120423 5.175 8.591 1.302 -1.0964 1.2096 -0.8530 21283TIP3 H220424 5.172 8.639 1.445 0.5555 -1.1681 0.0399 21284TIP3 OH220425 8.163 8.644 4.444 0.1906 0.0933 -0.4341 21284TIP3 H120426 8.175 8.557 4.407 0.9265 0.8684 -2.1104 21284TIP3 H220427 8.235 8.654 4.506 -0.6880 -0.9733 0.8184 21285TIP3 OH220428 0.014 7.384 0.759 0.3775 0.4076 -0.0948 21285TIP3 H120429 0.064 7.407 0.838 1.0241 0.0087 -0.3781 21285TIP3 H220430 0.022 7.460 0.702 0.2653 0.5290 0.0491 21286TIP3 OH220431 0.895 4.938 9.861 -0.1686 0.4549 0.5708 21286TIP3 H120432 0.901 4.898 9.948 -2.2057 -0.5659 0.2919 21286TIP3 H220433 0.867 4.867 9.803 1.1399 1.1176 -0.9582 21287TIP3 OH220434 0.078 2.000 13.443 0.1311 -0.6789 0.0942 21287TIP3 H120435 0.118 1.927 13.397 1.6485 0.4322 -0.4168 21287TIP3 H220436 0.107 2.078 13.395 -1.9855 0.2486 0.2077 21288TIP3 OH220437 9.192 2.299 9.403 -0.1310 0.1604 0.0547 21288TIP3 H120438 9.230 2.341 9.326 0.6234 -0.6280 -0.0164 21288TIP3 H220439 9.111 2.347 9.419 1.0162 2.0896 0.3710 21289TIP3 OH220440 1.284 9.016 4.633 0.2812 -0.1397 0.9616 21289TIP3 H120441 1.291 9.050 4.722 1.1628 -1.2455 1.3370 21289TIP3 H220442 1.347 8.944 4.630 -1.6188 -1.8624 0.2735 21290TIP3 OH220443 1.850 5.420 13.372 0.1052 0.4272 -0.2127 21290TIP3 H120444 1.822 5.330 13.360 0.6538 0.2348 -0.1064 21290TIP3 H220445 1.795 5.454 13.443 -0.1684 0.2075 -0.3193 21291TIP3 OH220446 1.970 7.419 2.226 0.7917 -0.4656 0.0198 21291TIP3 H120447 1.890 7.450 2.269 1.4845 3.1801 -0.9540 21291TIP3 H220448 1.942 7.392 2.139 0.5428 0.4117 -0.1795 21292TIP3 OH220449 8.151 4.688 3.679 0.6414 -0.4217 -0.0208 21292TIP3 H120450 8.087 4.730 3.737 -0.4473 0.1755 -1.5816 21292TIP3 H220451 8.236 4.722 3.708 -0.0053 0.9210 0.3664 21293TIP3 OH220452 3.282 7.762 3.580 -0.0879 -0.2390 -0.0497 21293TIP3 H120453 3.238 7.680 3.561 0.0988 -0.3132 -0.1593 21293TIP3 H220454 3.256 7.783 3.670 -0.6130 -0.1125 -0.2264 21294TIP3 OH220455 11.151 8.930 10.006 0.3973 -0.4905 0.2110 21294TIP3 H120456 11.216 8.875 9.963 -0.6342 -2.1922 0.7225 21294TIP3 H220457 11.201 8.994 10.055 1.6483 -1.0527 -0.3031 21295TIP3 OH220458 2.501 9.549 1.523 0.2553 0.3630 0.0962 21295TIP3 H120459 2.415 9.577 1.554 0.7662 0.3057 1.6426 21295TIP3 H220460 2.546 9.518 1.601 1.0647 -1.2750 -0.9533 21296TIP3 OH220461 8.777 0.777 4.484 0.1211 -0.1148 -0.4366 21296TIP3 H120462 8.686 0.797 4.463 0.2474 0.3783 -0.5234 21296TIP3 H220463 8.787 0.804 4.576 0.2428 0.0510 -0.4985 21297TIP3 OH220464 0.926 1.064 11.978 0.4438 -0.1815 -0.2254 21297TIP3 H120465 0.891 1.074 11.889 0.5741 -1.4849 -0.4402 21297TIP3 H220466 1.014 1.101 11.973 1.3082 -2.2387 -1.2556 21298TIP3 OH220467 2.850 4.945 1.379 -0.7479 0.4428 -0.5246 21298TIP3 H120468 2.776 4.907 1.426 0.8949 -0.6687 1.3013 21298TIP3 H220469 2.883 5.014 1.437 0.3091 0.1748 -0.7815 21299TIP3 OH220470 2.930 3.131 3.587 -0.3958 -0.3901 0.0564 21299TIP3 H120471 2.964 3.145 3.676 -0.8912 -0.3485 0.2411 21299TIP3 H220472 2.983 3.189 3.532 0.5757 -1.1350 0.1814 21300TIP3 OH220473 10.130 5.182 10.337 0.4424 -0.3485 0.1516 21300TIP3 H120474 10.177 5.115 10.387 -0.0494 -0.0985 0.9636 21300TIP3 H220475 10.044 5.145 10.322 0.9528 -0.9253 -1.5911 21301TIP3 OH220476 9.189 2.246 10.053 0.0914 0.1884 -0.1789 21301TIP3 H120477 9.170 2.336 10.030 -1.0180 1.0023 3.3135 21301TIP3 H220478 9.285 2.239 10.049 0.1585 1.3839 -0.8548 21302TIP3 OH220479 5.350 4.472 10.270 -0.2816 -0.0559 -1.3418 21302TIP3 H120480 5.441 4.445 10.286 0.0716 1.4208 -0.7072 21302TIP3 H220481 5.347 4.564 10.297 -2.1043 -0.2254 -0.8234 21303TIP3 OH220482 10.270 11.519 0.236 0.1507 -0.3133 0.0552 21303TIP3 H120483 10.291 11.478 0.152 -0.3499 0.2156 -0.3333 21303TIP3 H220484 10.199 11.580 0.217 1.0934 1.0012 0.5460 21304TIP3 OH220485 4.247 9.930 0.800 -0.0051 -0.2797 -0.2010 21304TIP3 H120486 4.293 9.964 0.724 0.0863 0.0216 -0.0147 21304TIP3 H220487 4.164 9.897 0.766 0.2643 -0.6350 -0.5058 21305TIP3 OH220488 9.538 4.151 10.612 0.1266 0.0059 -0.6186 21305TIP3 H120489 9.610 4.125 10.669 0.0343 -0.9541 -0.9226 21305TIP3 H220490 9.510 4.069 10.570 -2.3559 -0.0035 0.8710 21306TIP3 OH220491 1.314 0.540 4.185 0.1858 -0.3566 -0.0323 21306TIP3 H120492 1.407 0.545 4.206 0.4585 1.6080 -1.4930 21306TIP3 H220493 1.278 0.479 4.250 2.5567 -1.6048 0.1995 21307TIP3 OH220494 0.468 11.381 10.828 0.6398 0.3050 0.2087 21307TIP3 H120495 0.554 11.348 10.855 0.2268 1.0567 2.7773 21307TIP3 H220496 0.484 11.473 10.805 0.8123 -0.0544 -1.1491 21308TIP3 OH220497 10.485 9.180 1.602 -0.1833 0.2435 -0.1522 21308TIP3 H120498 10.531 9.143 1.527 -0.1363 -0.4900 0.2260 21308TIP3 H220499 10.392 9.167 1.582 -0.1599 -0.4242 0.1382 21309TIP3 OH220500 2.527 0.264 0.217 0.2271 0.1950 0.9220 21309TIP3 H120501 2.441 0.235 0.248 0.8639 -0.5061 2.1066 21309TIP3 H220502 2.543 0.213 0.137 0.8281 -1.9715 2.3425 21310TIP3 OH220503 11.300 6.519 1.860 -0.4013 0.4426 0.2540 21310TIP3 H120504 11.329 6.538 1.771 -0.1214 2.2283 0.6911 21310TIP3 H220505 11.314 6.600 1.908 -0.0500 -0.6299 2.0819 21311TIP3 OH220506 6.835 5.421 13.459 -0.2804 -0.1699 0.2312 21311TIP3 H120507 6.756 5.367 13.456 -0.3059 -0.1782 0.8968 21311TIP3 H220508 6.863 5.417 13.550 0.9828 -0.8756 -0.1628 21312TIP3 OH220509 2.699 8.304 3.524 0.4070 -0.0034 0.1337 21312TIP3 H120510 2.618 8.301 3.574 1.3417 0.6576 1.7416 21312TIP3 H220511 2.738 8.389 3.546 0.5992 0.5767 -2.1602 21313TIP3 OH220512 8.922 5.617 9.488 -0.0420 0.4036 0.1862 21313TIP3 H120513 8.956 5.701 9.519 1.4033 -0.5947 1.4976 21313TIP3 H220514 8.841 5.639 9.442 0.2544 2.4910 0.5592 21314TIP3 OH220515 2.728 7.023 3.397 0.2114 0.1210 -0.6354 21314TIP3 H120516 2.691 7.111 3.404 1.9629 0.7873 1.7163 21314TIP3 H220517 2.816 7.031 3.433 1.4818 -2.0507 -2.9257 21315TIP3 OH220518 4.019 6.604 9.554 -0.1104 -0.0031 0.1059 21315TIP3 H120519 4.064 6.520 9.568 0.8984 0.3315 -0.9450 21315TIP3 H220520 4.057 6.637 9.473 0.5344 2.1405 1.2157 21316TIP3 OH220521 11.602 8.788 3.553 0.1543 0.0213 0.1928 21316TIP3 H120522 11.563 8.867 3.515 -0.5348 0.3088 1.4161 21316TIP3 H220523 11.648 8.819 3.631 -1.1818 -0.9069 1.4028 21317TIP3 OH220524 10.434 0.036 9.515 0.3642 -0.5107 -0.1448 21317TIP3 H120525 10.505 -0.007 9.466 1.8400 0.4816 1.0055 21317TIP3 H220526 10.469 0.123 9.535 -1.1611 -0.0316 0.5668 21318TIP3 OH220527 1.513 9.415 10.781 -0.8961 -0.2772 -0.6991 21318TIP3 H120528 1.590 9.471 10.791 -2.5138 1.7750 1.1820 21318TIP3 H220529 1.527 9.345 10.845 -0.4096 -0.1615 -0.6730 21319TIP3 OH220530 2.390 7.211 2.549 0.5288 -0.0548 0.9720 21319TIP3 H120531 2.324 7.254 2.495 -0.1083 2.0183 3.2145 21319TIP3 H220532 2.361 7.120 2.555 -1.8663 0.6702 1.4255 21320TIP3 OH220533 2.289 8.175 10.299 0.0146 0.3123 -0.2547 21320TIP3 H120534 2.348 8.212 10.364 -1.2536 0.1054 1.0737 21320TIP3 H220535 2.203 8.209 10.322 -0.3036 1.3265 -2.6897 21321TIP3 OH220536 10.210 9.190 3.215 -0.7770 -0.5162 0.1685 21321TIP3 H120537 10.193 9.097 3.226 0.6786 -0.7652 0.4711 21321TIP3 H220538 10.194 9.228 3.302 -0.8994 -0.5527 0.1625 21322TIP3 OH220539 8.465 8.140 4.594 -0.1240 -0.1710 0.6306 21322TIP3 H120540 8.506 8.083 4.659 -0.3277 -1.2762 -0.1724 21322TIP3 H220541 8.395 8.185 4.643 1.2657 0.8963 1.7324 21323TIP3 OH220542 10.586 7.395 2.961 -0.1079 0.2190 0.6647 21323TIP3 H120543 10.649 7.340 3.008 -1.3223 -1.1976 0.7059 21323TIP3 H220544 10.505 7.388 3.012 -0.7156 0.8142 -0.1908 21324TIP3 OH220545 9.968 4.583 13.015 0.2003 1.0587 -0.3517 21324TIP3 H120546 10.029 4.584 13.090 1.3111 0.5583 -1.2178 21324TIP3 H220547 9.969 4.673 12.983 -0.7707 1.4295 0.5943 21325TIP3 OH220548 9.697 5.776 10.006 -0.1073 -0.7347 0.6696 21325TIP3 H120549 9.756 5.819 9.944 -0.3315 2.2638 2.3489 21325TIP3 H220550 9.743 5.696 10.032 1.6422 -0.1945 -0.6007 21326TIP3 OH220551 1.132 4.186 10.683 0.2210 -0.5991 0.1244 21326TIP3 H120552 1.139 4.257 10.619 -0.2669 -1.6777 -1.1703 21326TIP3 H220553 1.054 4.206 10.734 -0.4044 -0.6442 -0.8035 21327TIP3 OH220554 9.799 8.536 1.119 0.5519 -0.5355 0.7127 21327TIP3 H120555 9.848 8.458 1.089 -1.9153 -1.2974 -1.7441 21327TIP3 H220556 9.809 8.599 1.047 -2.6492 -1.0739 -0.3810 21328TIP3 OH220557 10.913 5.774 13.350 -0.0884 0.1865 -0.1566 21328TIP3 H120558 11.005 5.749 13.356 -0.1075 0.5346 2.8802 21328TIP3 H220559 10.865 5.700 13.388 -1.0007 0.4679 -0.7116 21329TIP3 OH220560 2.925 7.133 9.138 -0.7879 0.0084 -0.0462 21329TIP3 H120561 2.960 7.044 9.129 0.0128 0.2429 0.5709 21329TIP3 H220562 2.863 7.142 9.066 -0.0290 -0.6612 -0.8084 21330TIP3 OH220563 7.364 3.806 3.723 0.4797 -0.2143 -0.0149 21330TIP3 H120564 7.380 3.891 3.683 0.3325 0.4318 1.2424 21330TIP3 H220565 7.277 3.813 3.763 0.3403 -1.0512 -0.1485 21331TIP3 OH220566 11.450 4.707 8.738 0.4777 -0.5237 -0.2007 21331TIP3 H120567 11.425 4.788 8.782 0.9211 -0.7590 0.5025 21331TIP3 H220568 11.536 4.724 8.702 -0.1306 -0.1368 -1.5157 21332TIP3 OH220569 10.151 8.108 2.113 -0.1612 -0.4917 0.5904 21332TIP3 H120570 10.134 8.187 2.164 0.7606 0.4858 -0.5758 21332TIP3 H220571 10.246 8.094 2.121 0.1605 0.2076 -1.5513 21333TIP3 OH220572 6.725 7.193 13.514 -0.1104 -0.0338 0.0514 21333TIP3 H120573 6.648 7.248 13.502 0.7432 1.3479 0.6038 21333TIP3 H220574 6.762 7.221 13.598 -0.6170 -2.7354 1.2773 21334TIP3 OH220575 6.048 3.046 1.849 -0.0529 0.2201 0.2053 21334TIP3 H120576 5.992 3.123 1.852 1.5967 1.6312 -1.9579 21334TIP3 H220577 5.997 2.980 1.802 -0.5799 0.8718 -0.1514 21335TIP3 OH220578 1.881 5.107 0.999 0.4088 -0.1088 -0.6280 21335TIP3 H120579 1.925 5.023 0.990 -2.1833 -1.4791 -1.3747 21335TIP3 H220580 1.856 5.111 1.091 1.2747 0.2749 -0.3985 21336TIP3 OH220581 9.674 7.748 11.459 0.0634 -0.2607 -0.4413 21336TIP3 H120582 9.627 7.666 11.474 -1.2555 0.1330 -2.1143 21336TIP3 H220583 9.735 7.728 11.389 -0.8363 0.3473 -1.4307 21337TIP3 OH220584 4.376 5.539 9.824 -0.3414 0.4670 0.6211 21337TIP3 H120585 4.298 5.589 9.850 -0.6671 0.7657 -0.8588 21337TIP3 H220586 4.356 5.450 9.852 -1.9731 0.2053 -1.1605 21338TIP3 OH220587 3.321 7.685 12.673 -0.6102 0.1710 0.4270 21338TIP3 H120588 3.233 7.676 12.709 -0.7589 0.9760 0.2813 21338TIP3 H220589 3.309 7.678 12.578 -0.7081 1.5490 0.3156 21339TIP3 OH220590 9.448 5.306 11.951 0.0448 0.4606 -0.0796 21339TIP3 H120591 9.527 5.268 11.913 -0.6441 -0.2538 -0.8460 21339TIP3 H220592 9.477 5.345 12.034 1.2512 0.5186 -0.5107 21340TIP3 OH220593 4.101 6.725 3.132 -0.3130 -0.4007 -0.1135 21340TIP3 H120594 4.068 6.662 3.067 -2.7993 0.4923 0.1560 21340TIP3 H220595 4.158 6.783 3.083 -0.3031 -1.1205 -0.9837 21341TIP3 OH220596 8.678 4.326 3.239 0.3482 0.1847 -0.2176 21341TIP3 H120597 8.639 4.282 3.315 1.8692 -1.3401 -0.2788 21341TIP3 H220598 8.657 4.270 3.165 -0.3553 1.2108 -0.8265 21342TIP3 OH220599 1.061 10.668 3.942 -0.0043 -0.3956 0.0747 21342TIP3 H120600 1.124 10.735 3.914 -0.2705 0.0651 0.5574 21342TIP3 H220601 0.977 10.700 3.912 0.0805 -1.4636 -1.3810 21343TIP3 OH220602 7.300 8.949 0.457 -0.0991 -0.4314 0.2741 21343TIP3 H120603 7.354 9.025 0.477 -0.3929 0.0681 -0.7668 21343TIP3 H220604 7.348 8.903 0.388 -0.4071 -0.6540 0.2046 21344TIP3 OH220605 5.178 5.149 2.021 0.2936 -0.6542 -0.4225 21344TIP3 H120606 5.156 5.072 2.074 0.7822 -0.9169 -0.5999 21344TIP3 H220607 5.108 5.211 2.040 0.2902 -0.8654 0.2850 21345TIP3 OH220608 3.703 4.926 3.794 0.2148 -0.3981 -0.0619 21345TIP3 H120609 3.702 5.012 3.836 -0.5180 0.2020 -1.2567 21345TIP3 H220610 3.722 4.944 3.702 1.5010 -1.6540 -0.0819 21346TIP3 OH220611 0.113 4.781 8.764 0.8107 0.5157 0.2202 21346TIP3 H120612 0.154 4.867 8.771 1.9770 -0.0297 0.3805 21346TIP3 H220613 0.186 4.719 8.773 0.1126 -0.4750 -0.6912 21347TIP3 OH220614 1.052 0.771 9.571 -0.8523 0.3907 0.2078 21347TIP3 H120615 0.959 0.779 9.594 -1.1213 0.3204 -0.7957 21347TIP3 H220616 1.082 0.861 9.562 -0.7582 0.4178 0.7538 21348TIP3 OH220617 2.295 9.657 12.525 0.2733 1.1893 -0.0088 21348TIP3 H120618 2.377 9.677 12.481 -0.5807 2.9456 -0.9281 21348TIP3 H220619 2.254 9.742 12.540 0.6216 0.8122 4.5742 21349TIP3 OH220620 4.207 1.916 3.605 -0.0627 -0.1180 -0.1093 21349TIP3 H120621 4.214 1.971 3.527 2.6065 0.1137 0.1971 21349TIP3 H220622 4.130 1.949 3.651 0.0109 1.6962 -1.2038 21350TIP3 OH220623 2.854 2.409 1.157 -0.1879 -0.2776 -0.1986 21350TIP3 H120624 2.899 2.324 1.158 -0.2799 -0.3999 2.6653 21350TIP3 H220625 2.913 2.468 1.204 -1.5173 0.4116 0.6619 21351TIP3 OH220626 0.031 2.275 4.146 0.4586 0.2657 0.0276 21351TIP3 H120627 0.104 2.233 4.191 0.0182 0.9291 1.4186 21351TIP3 H220628 -0.008 2.332 4.212 -0.5551 0.8685 -1.0560 21352TIP3 OH220629 2.650 11.503 9.066 -0.8045 1.2237 -0.3689 21352TIP3 H120630 2.648 11.408 9.068 0.1776 1.1831 -1.0637 21352TIP3 H220631 2.617 11.526 8.979 -0.7393 1.5071 -0.3193 21353TIP3 OH220632 6.404 3.606 10.389 -0.1863 -0.1486 0.2872 21353TIP3 H120633 6.461 3.531 10.376 1.0445 0.6882 0.5908 21353TIP3 H220634 6.345 3.580 10.460 0.3447 -0.7677 0.5090 21354TIP3 OH220635 8.294 7.919 11.400 0.0017 1.0841 0.0321 21354TIP3 H120636 8.278 7.967 11.482 0.3049 -0.1904 0.8539 21354TIP3 H220637 8.383 7.944 11.375 0.8007 -0.3036 1.3622 21355TIP3 OH220638 7.866 8.360 10.806 0.1476 0.6621 -0.1054 21355TIP3 H120639 7.907 8.330 10.888 -0.4461 -0.6948 -0.2825 21355TIP3 H220640 7.782 8.315 10.803 -0.2233 1.3885 -1.0389 21356TIP3 OH220641 7.841 1.478 10.855 -0.4192 -0.0726 0.6090 21356TIP3 H120642 7.762 1.523 10.884 -1.7272 -1.9811 0.1935 21356TIP3 H220643 7.894 1.470 10.934 -1.0409 0.4357 1.0904 21357TIP3 OH220644 9.826 6.034 3.291 -0.6822 -0.2136 -0.3223 21357TIP3 H120645 9.828 5.982 3.211 0.2766 -0.2113 -0.3060 21357TIP3 H220646 9.889 6.104 3.276 0.4197 -0.8921 0.8818 21358TIP3 OH220647 5.451 5.659 3.778 0.0100 0.2779 0.2528 21358TIP3 H120648 5.461 5.718 3.703 -0.2916 -1.1170 -0.9237 21358TIP3 H220649 5.509 5.585 3.758 -0.9123 -0.6229 0.8443 21359TIP3 OH220650 2.917 4.895 9.126 -0.2231 -0.0678 0.6448 21359TIP3 H120651 2.875 4.920 9.044 -2.4080 0.6686 1.9090 21359TIP3 H220652 2.994 4.844 9.099 -1.0951 -0.2137 -1.8279 21360TIP3 OH220653 5.428 8.896 11.378 0.9972 0.4209 -0.6182 21360TIP3 H120654 5.480 8.818 11.358 0.9386 0.2665 -0.1886 21360TIP3 H220655 5.379 8.872 11.456 0.7106 0.7665 -0.6912 21361TIP3 OH220656 5.222 7.536 9.821 -0.2807 -0.5749 0.5898 21361TIP3 H120657 5.178 7.538 9.906 -1.9936 0.2873 -0.2669 21361TIP3 H220658 5.247 7.627 9.804 -0.8718 -0.5593 -0.2713 21362TIP3 OH220659 7.013 9.909 4.494 -0.5473 0.2935 -0.1226 21362TIP3 H120660 7.058 9.825 4.499 -1.2420 -0.1116 -0.4996 21362TIP3 H220661 7.050 9.961 4.565 0.3935 -0.0871 -0.3296 21363TIP3 OH220662 3.591 6.626 12.438 0.4834 0.5261 -0.1729 21363TIP3 H120663 3.662 6.689 12.440 -0.1516 1.2663 -0.2382 21363TIP3 H220664 3.514 6.678 12.411 -0.0886 -0.2283 -0.0271 21364TIP3 OH220665 8.202 4.286 1.984 0.1370 -0.5944 0.1138 21364TIP3 H120666 8.167 4.226 1.918 0.2769 -0.0075 -0.5122 21364TIP3 H220667 8.264 4.340 1.936 1.5831 -1.3041 1.0935 21365TIP3 OH220668 6.056 5.768 1.860 0.6661 0.7120 -0.0283 21365TIP3 H120669 6.101 5.830 1.917 1.6800 2.2324 -2.3370 21365TIP3 H220670 6.125 5.726 1.809 -0.2734 0.7684 -1.4198 21366TIP3 OH220671 3.372 4.587 12.983 -0.0856 0.5039 0.7338 21366TIP3 H120672 3.433 4.515 13.003 0.6926 0.9096 -0.1090 21366TIP3 H220673 3.375 4.643 13.060 0.3639 0.3481 0.8324 21367TIP3 OH220674 9.736 8.345 10.805 -0.4036 -0.2103 -0.4253 21367TIP3 H120675 9.696 8.262 10.828 -0.7493 0.0921 0.0794 21367TIP3 H220676 9.698 8.408 10.866 -0.4495 0.3968 -1.0661 21368TIP3 OH220677 1.966 8.544 9.026 -0.5712 -0.1951 0.1146 21368TIP3 H120678 2.052 8.500 9.027 -1.3554 -1.8143 -0.3956 21368TIP3 H220679 1.972 8.609 9.096 0.4930 -1.4586 1.2479 21369TIP3 OH220680 4.641 10.702 1.851 0.1959 -0.2303 0.1080 21369TIP3 H120681 4.695 10.645 1.906 2.4582 -0.4978 -2.1650 21369TIP3 H220682 4.600 10.643 1.788 -1.2988 0.2011 0.6352 21370TIP3 OH220683 4.992 2.087 9.706 -0.1600 -0.1332 0.0599 21370TIP3 H120684 5.036 2.157 9.658 -0.4820 -0.4751 -0.7483 21370TIP3 H220685 5.057 2.016 9.709 -0.6845 -0.6911 -1.2584 21371TIP3 OH220686 10.273 7.820 0.736 0.1194 -0.7120 -0.6146 21371TIP3 H120687 10.196 7.838 0.683 0.7693 -2.2858 -2.1691 21371TIP3 H220688 10.256 7.736 0.778 0.9197 -1.0250 -0.8840 21372TIP3 OH220689 1.001 2.255 3.232 0.0689 0.1117 0.3352 21372TIP3 H120690 0.944 2.218 3.300 -0.2901 0.7966 0.4130 21372TIP3 H220691 1.029 2.340 3.266 -0.5845 0.7268 -0.5996 21373TIP3 OH220692 4.872 9.846 2.321 -0.5059 -0.0576 0.1230 21373TIP3 H120693 4.908 9.871 2.236 -0.9071 -0.2977 -0.1200 21373TIP3 H220694 4.843 9.756 2.310 -0.1983 -0.2265 0.6360 21374TIP3 OH220695 3.246 9.563 1.543 -0.5461 0.0674 -0.9962 21374TIP3 H120696 3.341 9.551 1.534 -0.2803 0.7278 0.5262 21374TIP3 H220697 3.212 9.475 1.559 -0.7039 -0.7265 -4.7964 21375TIP3 OH220698 3.537 8.364 10.218 0.5652 -0.0689 -0.3314 21375TIP3 H120699 3.516 8.311 10.141 -0.6743 -0.2618 0.1100 21375TIP3 H220700 3.571 8.446 10.183 0.8302 -0.4841 -1.0611 21376TIP3 OH220701 2.158 7.292 0.907 0.1204 0.1141 0.5375 21376TIP3 H120702 2.162 7.260 0.997 0.2609 -0.3960 0.3582 21376TIP3 H220703 2.069 7.324 0.896 0.3174 0.8558 1.0828 21377TIP3 OH220704 1.750 3.491 5.300 0.3978 -0.5074 0.3511 21377TIP3 H120705 1.692 3.448 5.237 -0.8032 0.9654 0.3830 21377TIP3 H220706 1.774 3.422 5.361 -0.8585 -1.3209 -0.0307 21378TIP3 OH220707 6.276 3.545 2.835 0.2050 -0.3738 -0.2944 21378TIP3 H120708 6.205 3.590 2.881 -0.0522 0.2423 -1.2525 21378TIP3 H220709 6.243 3.457 2.820 0.3459 -0.6270 0.7982 21379TIP3 OH220710 10.137 6.857 2.616 -0.3224 0.5120 0.2303 21379TIP3 H120711 10.146 6.865 2.521 -0.8020 3.1694 0.3319 21379TIP3 H220712 10.117 6.764 2.630 2.7119 -0.6286 -1.9426 21380TIP3 OH220713 2.886 6.954 12.162 0.2753 -0.3874 -0.4547 21380TIP3 H120714 2.830 7.032 12.162 0.4120 -0.2892 -0.8817 21380TIP3 H220715 2.922 6.951 12.251 0.8975 0.5003 -0.6597 21381TIP3 OH220716 2.074 5.577 2.193 -0.0853 0.4352 -0.3095 21381TIP3 H120717 2.082 5.514 2.265 -1.4211 -1.6096 -1.7954 21381TIP3 H220718 2.163 5.590 2.163 0.6250 2.0711 2.2128 21382TIP3 OH220719 0.871 4.015 9.406 -0.0126 0.2305 -0.1267 21382TIP3 H120720 0.781 4.042 9.392 -0.5656 -1.0220 0.7893 21382TIP3 H220721 0.873 3.922 9.381 0.6325 -0.1714 1.2892 21383TIP3 OH220722 9.489 3.535 9.148 0.2658 0.1137 0.2102 21383TIP3 H120723 9.430 3.483 9.203 0.5995 -0.4881 0.0112 21383TIP3 H220724 9.458 3.625 9.158 -0.3318 -0.1220 0.5542 21384TIP3 OH220725 3.857 7.737 3.710 0.4892 0.4481 0.2265 21384TIP3 H120726 3.842 7.812 3.769 2.5206 1.1348 -0.0384 21384TIP3 H220727 3.859 7.776 3.623 -0.5042 -0.2525 -0.1091 21385TIP3 OH220728 2.254 8.858 11.220 -0.2628 0.1126 -0.2412 21385TIP3 H120729 2.288 8.801 11.151 0.4728 -0.1219 0.3020 21385TIP3 H220730 2.284 8.818 11.301 -0.4649 0.8087 0.1867 21386TIP3 OH220731 6.960 10.078 11.845 0.5373 0.3730 -1.1105 21386TIP3 H120732 6.948 10.084 11.750 -1.2954 0.9799 -0.8875 21386TIP3 H220733 6.930 10.162 11.878 0.0352 -0.2507 0.0772 21387TIP3 OH220734 10.996 1.936 12.164 -0.1371 -0.3442 -0.7451 21387TIP3 H120735 11.044 1.956 12.244 2.2587 -1.3322 -1.8597 21387TIP3 H220736 11.002 2.016 12.111 -0.0505 -0.3380 -0.7254 21388TIP3 OH220737 0.769 3.827 10.266 -0.0772 -0.5904 0.4502 21388TIP3 H120738 0.732 3.904 10.310 -0.0645 0.9879 -2.0769 21388TIP3 H220739 0.721 3.822 10.183 0.6818 -2.6916 0.0958 21389TIP3 OH220740 3.064 7.926 9.937 -0.1543 -0.6085 -0.2521 21389TIP3 H120741 3.043 7.919 9.843 2.0635 1.1887 -0.9951 21389TIP3 H220742 3.132 7.861 9.951 -0.3914 -0.7835 0.1064 21390TIP3 OH220743 2.356 10.882 3.533 1.0629 -0.0850 -0.0268 21390TIP3 H120744 2.425 10.901 3.469 0.9017 0.5715 -0.0087 21390TIP3 H220745 2.314 10.967 3.549 0.1333 -0.5128 -0.1682 21391TIP3 OH220746 9.378 3.086 11.787 -0.2150 -0.3640 0.2348 21391TIP3 H120747 9.344 3.074 11.876 -2.1889 0.3786 -0.3657 21391TIP3 H220748 9.303 3.071 11.730 1.0813 -1.1431 -1.3629 21392TIP3 OH220749 1.901 7.426 2.973 0.5063 -0.5734 -0.5918 21392TIP3 H120750 1.880 7.487 3.044 2.5454 2.4272 -2.3311 21392TIP3 H220751 1.956 7.359 3.015 0.6077 0.3841 0.8929 21393TIP3 OH220752 0.270 1.809 13.050 0.2601 0.4393 0.3837 21393TIP3 H120753 0.193 1.837 13.101 0.8053 -0.3591 1.7102 21393TIP3 H220754 0.318 1.753 13.110 1.1702 -0.1980 -0.9099 21394TIP3 OH220755 0.594 8.479 12.269 -0.3846 -0.1555 -0.3511 21394TIP3 H120756 0.675 8.506 12.226 -0.3661 2.8674 1.3297 21394TIP3 H220757 0.524 8.513 12.213 -0.3707 2.2364 0.9833 21395TIP3 OH220758 7.776 3.636 13.556 0.4317 -0.5868 0.0261 21395TIP3 H120759 7.704 3.636 13.494 -0.1907 -0.8104 0.7292 21395TIP3 H220760 7.850 3.672 13.507 0.6774 -3.0991 -1.6156 21396TIP3 OH220761 9.440 7.274 11.446 -0.4468 0.0876 0.0889 21396TIP3 H120762 9.456 7.204 11.383 -2.9894 0.3997 -0.9987 21396TIP3 H220763 9.513 7.335 11.432 -0.0672 -0.6486 -1.3896 21397TIP3 OH220764 11.325 0.278 9.923 0.6354 -0.6775 0.1517 21397TIP3 H120765 11.384 0.214 9.962 -0.0831 -1.1389 0.4962 21397TIP3 H220766 11.382 0.335 9.872 1.2451 -1.8205 -0.4847 21398TIP3 OH220767 11.168 10.006 11.508 0.3378 0.4906 0.2520 21398TIP3 H120768 11.087 9.992 11.461 0.4010 1.4653 -0.1857 21398TIP3 H220769 11.218 10.067 11.453 0.8250 0.8906 1.1041 21399TIP3 OH220770 6.309 4.479 9.903 -0.1448 0.6754 -0.4190 21399TIP3 H120771 6.349 4.484 9.990 -1.0400 -1.1355 0.1543 21399TIP3 H220772 6.379 4.502 9.843 1.2931 -0.7064 0.6502 21400TIP3 OH220773 0.905 1.161 11.697 0.0195 -0.2863 -0.5313 21400TIP3 H120774 0.866 1.154 11.610 -1.9323 0.4768 0.2177 21400TIP3 H220775 0.850 1.225 11.743 -0.0737 -1.9092 1.8042 21401TIP3 OH220776 3.713 10.392 12.285 -0.2911 -0.2564 0.3143 21401TIP3 H120777 3.765 10.359 12.212 -2.8204 -1.1379 -1.2561 21401TIP3 H220778 3.725 10.327 12.354 0.4118 -0.6232 -0.1401 21402TIP3 OH220779 10.704 0.797 11.914 0.0540 0.9151 0.4325 21402TIP3 H120780 10.705 0.726 11.978 1.3033 -1.3831 -1.9414 21402TIP3 H220781 10.611 0.820 11.905 -0.3530 -0.2042 1.4789 21403TIP3 OH220782 5.060 9.020 9.170 0.0405 -0.0489 -1.1270 21403TIP3 H120783 4.994 8.952 9.181 -0.6654 0.3637 -2.5247 21403TIP3 H220784 5.139 8.972 9.145 -0.1159 -0.4459 -0.8719 21404TIP3 OH220785 9.187 7.035 1.760 0.4368 0.8403 -0.7195 21404TIP3 H120786 9.214 7.065 1.847 0.3884 0.4720 -0.5740 21404TIP3 H220787 9.141 6.953 1.777 -0.6625 1.3886 -0.9656 21405TIP3 OH220788 0.673 8.032 1.162 0.0195 -0.2517 -0.0631 21405TIP3 H120789 0.688 7.979 1.240 -1.2144 -0.5752 -0.0241 21405TIP3 H220790 0.605 8.094 1.188 0.4637 0.4351 -0.5252 21406TIP3 OH220791 0.298 9.470 2.859 -0.1473 -0.6080 0.0349 21406TIP3 H120792 0.308 9.539 2.793 -0.0953 -0.7180 -0.0746 21406TIP3 H220793 0.283 9.390 2.807 0.8774 -0.8749 0.1087 21407TIP3 OH220794 7.001 9.909 2.334 0.5080 1.3897 0.8394 21407TIP3 H120795 6.928 9.908 2.396 0.8137 1.1378 1.2010 21407TIP3 H220796 7.071 9.863 2.379 -0.7188 -3.5181 -1.4895 21408TIP3 OH220797 3.536 6.908 11.616 0.5574 -0.1721 -0.3379 21408TIP3 H120798 3.623 6.939 11.644 0.6208 -0.8816 0.3036 21408TIP3 H220799 3.512 6.966 11.544 1.8482 -0.3585 -0.9512 21409TIP3 OH220800 9.358 8.721 11.205 0.3053 0.5304 0.1819 21409TIP3 H120801 9.385 8.704 11.115 -1.7620 2.3564 -0.8759 21409TIP3 H220802 9.279 8.775 11.197 -0.1051 0.5235 3.0952 21410TIP3 OH220803 0.160 2.439 0.698 0.1338 0.2662 -0.3286 21410TIP3 H120804 0.245 2.436 0.742 -0.3151 0.5236 0.5766 21410TIP3 H220805 0.099 2.466 0.766 -0.9010 -1.2129 -0.6254 21411TIP3 OH220806 4.171 0.543 0.939 0.8088 -0.3284 0.4049 21411TIP3 H120807 4.126 0.609 0.885 0.6037 -0.5328 0.3232 21411TIP3 H220808 4.108 0.522 1.008 1.2331 0.2488 0.9808 21412TIP3 OH220809 8.910 1.852 9.897 -0.4827 -0.3217 0.0707 21412TIP3 H120810 8.973 1.917 9.927 -0.4052 -1.0379 1.5642 21412TIP3 H220811 8.939 1.829 9.809 2.4395 -1.8962 1.3281 21413TIP3 OH220812 4.626 2.115 0.869 -0.1474 -0.0267 -0.3647 21413TIP3 H120813 4.588 2.202 0.882 1.4621 0.6695 0.0000 21413TIP3 H220814 4.579 2.079 0.794 -1.2151 0.9268 -0.1899 21414TIP3 OH220815 4.026 10.423 0.813 -0.7285 -0.5260 0.1556 21414TIP3 H120816 4.024 10.397 0.721 -2.0662 -0.7741 0.2358 21414TIP3 H220817 3.993 10.347 0.860 -1.1425 -0.0013 0.7335 21415TIP3 OH220818 8.270 3.238 4.492 -0.1457 -0.8513 0.2223 21415TIP3 H120819 8.274 3.333 4.508 -0.4132 -0.5660 -1.2805 21415TIP3 H220820 8.354 3.205 4.522 0.1551 -0.0507 0.2782 21416TIP3 OH220821 5.324 10.523 11.013 -0.5643 -0.7248 -0.2391 21416TIP3 H120822 5.379 10.561 10.945 -1.8261 0.6854 -0.5099 21416TIP3 H220823 5.386 10.476 11.070 0.6337 -1.0100 -1.7109 21417TIP3 OH220824 11.308 5.636 5.088 -0.3053 -0.3605 -0.3408 21417TIP3 H120825 11.341 5.566 5.032 0.7340 0.4439 -0.7816 21417TIP3 H220826 11.385 5.690 5.107 -0.6532 -0.5381 1.7900 21418TIP3 OH220827 5.838 8.902 1.059 -0.4204 0.7593 0.5973 21418TIP3 H120828 5.744 8.916 1.048 -0.1000 3.5094 0.8178 21418TIP3 H220829 5.865 8.854 0.980 -2.2190 -1.7154 1.3581 21419TIP3 OH220830 3.927 1.994 9.631 0.7035 0.2992 0.7236 21419TIP3 H120831 3.890 2.082 9.627 1.1149 0.4265 -0.9701 21419TIP3 H220832 3.862 1.943 9.680 -0.0983 1.2659 0.6940 21420TIP3 OH220833 10.757 5.438 3.685 -0.0975 -0.2120 0.4859 21420TIP3 H120834 10.663 5.420 3.683 -0.6907 2.3813 0.9567 21420TIP3 H220835 10.786 5.399 3.767 -1.3545 1.1587 1.6556 21421TIP3 OH220836 1.235 11.431 8.888 -0.0826 0.1150 0.4448 21421TIP3 H120837 1.291 11.508 8.894 -0.0986 0.1263 0.4510 21421TIP3 H220838 1.146 11.466 8.878 0.1886 0.1823 -3.0913 21422TIP3 OH220839 3.250 11.449 12.346 0.1515 0.3896 -0.9453 21422TIP3 H120840 3.206 11.533 12.336 0.1886 0.6181 0.6030 21422TIP3 H220841 3.183 11.384 12.325 -0.5533 0.7641 0.1115 21423TIP3 OH220842 1.718 3.037 1.218 0.1598 0.8713 0.6678 21423TIP3 H120843 1.733 2.945 1.236 0.1753 0.8639 0.6169 21423TIP3 H220844 1.761 3.083 1.290 0.9665 0.8708 0.2059 21424TIP3 OH220845 10.897 4.650 11.923 0.0046 0.2541 -0.2170 21424TIP3 H120846 10.849 4.697 11.991 0.2370 0.1704 0.0037 21424TIP3 H220847 10.911 4.716 11.855 0.4615 0.5549 0.1575 21425TIP3 OH220848 0.170 9.524 10.220 -0.3888 -0.1907 0.5156 21425TIP3 H120849 0.218 9.464 10.277 1.9736 -0.9921 -2.0471 21425TIP3 H220850 0.136 9.468 10.150 0.1538 1.1602 -0.8965 21426TIP3 OH220851 1.281 11.501 12.270 0.2374 0.1405 0.5600 21426TIP3 H120852 1.220 11.434 12.238 0.7520 0.1781 -0.5838 21426TIP3 H220853 1.316 11.465 12.351 -0.2444 -0.5339 0.4755 21427TIP3 OH220854 5.855 10.440 0.367 -0.1110 0.0434 0.3388 21427TIP3 H120855 5.903 10.519 0.342 -1.5658 0.5081 -1.1436 21427TIP3 H220856 5.766 10.453 0.333 -0.6100 -1.8752 0.7512 21428TIP3 OH220857 2.596 7.951 13.332 -0.4186 0.3800 0.4993 21428TIP3 H120858 2.620 7.919 13.419 2.4722 0.9066 -0.0188 21428TIP3 H220859 2.677 7.985 13.296 -1.5897 0.3752 -2.3572 21429TIP3 OH220860 9.809 3.977 11.257 -0.3022 0.0834 -0.7380 21429TIP3 H120861 9.813 4.068 11.284 -0.3505 0.2371 -1.2394 21429TIP3 H220862 9.812 3.980 11.161 -1.6769 -0.3624 -0.8173 21430TIP3 OH220863 0.274 9.551 2.563 0.5138 0.4615 0.4990 21430TIP3 H120864 0.358 9.505 2.567 0.0319 -0.4308 0.6403 21430TIP3 H220865 0.269 9.582 2.473 -0.2892 -2.0306 -0.4068 21431TIP3 OH220866 4.059 11.460 10.562 0.4471 0.5576 -0.2455 21431TIP3 H120867 4.118 11.529 10.530 1.1345 -0.4840 -1.3075 21431TIP3 H220868 4.117 11.399 10.607 -0.0165 0.1562 -0.1890 21432TIP3 OH220869 10.915 4.868 13.222 -0.2295 -0.4465 -0.2238 21432TIP3 H120870 10.989 4.850 13.279 -0.2748 0.5929 0.1735 21432TIP3 H220871 10.871 4.783 13.213 -0.5497 -0.5354 1.7359 21433TIP3 OH220872 7.464 5.243 10.252 -0.2767 -0.1913 -0.6053 21433TIP3 H120873 7.417 5.319 10.286 -0.1909 -1.5448 3.0848 21433TIP3 H220874 7.402 5.171 10.262 1.6567 -1.6664 2.4989 21434TIP3 OH220875 10.163 10.800 0.395 0.4395 0.2514 0.1436 21434TIP3 H120876 10.113 10.882 0.402 0.6985 0.5287 -1.1254 21434TIP3 H220877 10.224 10.815 0.323 1.1899 -0.7025 0.5683 21435TIP3 OH220878 1.760 7.206 1.561 0.2627 0.3024 0.5812 21435TIP3 H120879 1.741 7.300 1.571 -0.7623 0.2140 -0.2767 21435TIP3 H220880 1.717 7.165 1.636 -0.0959 0.4301 0.4473 21436TIP3 OH220881 0.577 7.865 1.918 -0.2212 -0.5009 0.2712 21436TIP3 H120882 0.507 7.815 1.875 -0.1334 -0.7166 0.3823 21436TIP3 H220883 0.647 7.802 1.933 0.7291 0.0864 -1.4620 21437TIP3 OH220884 5.644 5.545 2.146 1.4742 -0.0046 0.1702 21437TIP3 H120885 5.613 5.469 2.096 0.3215 -0.4772 1.5087 21437TIP3 H220886 5.687 5.601 2.082 0.5470 -0.8391 -1.2338 21438TIP3 OH220887 4.233 9.195 12.569 -0.2397 -0.1254 -0.0474 21438TIP3 H120888 4.172 9.145 12.515 -0.1162 -1.4476 0.9896 21438TIP3 H220889 4.201 9.184 12.658 2.0608 -1.7779 0.6696 21439TIP3 OH220890 6.293 7.765 4.249 0.2636 0.4076 -0.2631 21439TIP3 H120891 6.372 7.798 4.292 0.8508 0.6266 -1.4798 21439TIP3 H220892 6.253 7.842 4.210 -0.4173 0.2512 0.1035 21440TIP3 OH220893 6.860 8.129 2.099 0.5007 0.3099 0.1188 21440TIP3 H120894 6.923 8.110 2.168 0.2995 -0.7123 0.0364 21440TIP3 H220895 6.913 8.137 2.019 0.6164 0.3288 0.1979 21441TIP3 OH220896 3.473 9.218 11.595 -0.2962 0.2659 -0.4671 21441TIP3 H120897 3.415 9.287 11.625 0.1642 1.1145 -1.4532 21441TIP3 H220898 3.422 9.137 11.603 -0.6508 0.6317 1.2233 21442TIP3 OH220899 1.036 9.129 5.671 0.6864 -0.1110 -0.1680 21442TIP3 H120900 1.127 9.100 5.662 0.7754 0.2665 -0.5056 21442TIP3 H220901 0.993 9.059 5.721 1.2508 -0.1169 0.3173 21443TIP3 OH220902 6.768 11.458 11.884 0.3702 -0.0722 0.2551 21443TIP3 H120903 6.738 11.453 11.793 1.7513 -0.2488 -0.2082 21443TIP3 H220904 6.700 11.413 11.934 -0.7477 0.6185 -0.5922 21444TIP3 OH220905 3.306 5.433 12.580 0.2092 -0.0731 -0.2440 21444TIP3 H120906 3.222 5.389 12.593 -0.1144 0.8143 0.8596 21444TIP3 H220907 3.304 5.463 12.489 0.0191 -1.4438 -0.7008 21445TIP3 OH220908 2.103 3.086 12.646 -0.2430 -0.1271 -0.3814 21445TIP3 H120909 2.080 3.110 12.556 -2.1845 -1.2890 -0.2557 21445TIP3 H220910 2.104 3.168 12.694 -2.1122 0.2369 -0.8951 21446TIP3 OH220911 11.442 5.695 10.255 0.5179 -0.3994 0.6862 21446TIP3 H120912 11.450 5.674 10.348 -0.7576 -2.0729 0.4628 21446TIP3 H220913 11.452 5.611 10.210 1.2377 0.3900 -0.7299 21447TIP3 OH220914 2.751 10.645 8.819 0.6879 -0.7916 -0.0922 21447TIP3 H120915 2.682 10.711 8.809 -0.2075 -1.7353 -0.2960 21447TIP3 H220916 2.829 10.695 8.843 -0.2786 0.2244 1.0765 21448TIP3 OH220917 2.036 2.824 2.908 -0.3110 -0.9083 0.1158 21448TIP3 H120918 2.097 2.841 2.836 0.3161 -1.9074 0.3938 21448TIP3 H220919 1.954 2.800 2.865 -0.1215 -0.8856 -0.2639 21449TIP3 OH220920 9.026 4.065 3.486 -0.4363 0.3712 0.1682 21449TIP3 H120921 9.084 4.124 3.535 0.3315 -0.9579 0.9164 21449TIP3 H220922 9.085 4.009 3.436 -1.1337 -0.1261 -0.1129 21450TIP3 OH220923 8.970 1.114 10.767 -0.0963 0.4713 0.0919 21450TIP3 H120924 8.963 1.059 10.844 -2.3368 2.1235 1.1752 21450TIP3 H220925 8.916 1.070 10.701 -0.3550 0.4294 0.3319 21451TIP3 OH220926 7.938 0.358 13.330 0.5146 -0.5017 0.9421 21451TIP3 H120927 7.868 0.368 13.395 0.3934 -0.1173 0.7532 21451TIP3 H220928 7.977 0.445 13.323 0.3435 -0.4738 0.2981 21452TIP3 OH220929 0.326 7.328 2.742 -0.6658 0.0959 0.1699 21452TIP3 H120930 0.257 7.394 2.729 -1.8085 -1.1022 -0.1467 21452TIP3 H220931 0.321 7.306 2.835 -0.4603 0.2663 0.2217 21453TIP3 OH220932 3.577 5.250 13.012 0.0284 0.2530 0.1541 21453TIP3 H120933 3.556 5.314 12.944 -0.1118 0.1970 0.1436 21453TIP3 H220934 3.515 5.178 12.997 1.3035 -0.6766 -0.9053 21454TIP3 OH220935 3.327 11.518 12.861 -0.1512 0.3967 -0.3725 21454TIP3 H120936 3.332 11.489 12.770 -1.8298 -0.1306 -0.3464 21454TIP3 H220937 3.390 11.590 12.867 1.6527 -1.0266 -1.3337 21455TIP3 OH220938 7.137 9.551 1.055 -0.0396 -0.2370 -0.1546 21455TIP3 H120939 7.083 9.473 1.048 -1.3196 0.5803 0.2891 21455TIP3 H220940 7.127 9.595 0.970 -0.3620 0.1020 0.0598 21456TIP3 OH220941 7.426 1.910 12.997 0.1773 -0.4149 -0.2587 21456TIP3 H120942 7.331 1.919 13.007 0.1113 -0.7133 -0.5974 21456TIP3 H220943 7.449 1.836 13.052 0.4112 0.4693 0.8609 21457TIP3 OH220944 3.152 0.622 1.479 -0.3983 0.0345 0.1099 21457TIP3 H120945 3.204 0.684 1.529 -1.1911 0.7907 0.0133 21457TIP3 H220946 3.215 0.574 1.426 0.3809 -0.2693 1.2770 21458TIP3 OH220947 1.165 1.263 2.249 -0.3746 -0.4150 0.8033 21458TIP3 H120948 1.083 1.280 2.296 0.1800 -0.8608 1.9781 21458TIP3 H220949 1.153 1.177 2.210 -0.9979 0.1348 -0.2574 21459TIP3 OH220950 2.050 6.214 12.520 0.5844 0.3028 0.4924 21459TIP3 H120951 2.054 6.119 12.512 0.0246 0.2665 0.6375 21459TIP3 H220952 2.139 6.243 12.500 0.1687 -0.0447 -2.1211 21460TIP3 OH220953 1.944 9.023 0.907 0.1583 -0.1336 0.0014 21460TIP3 H120954 2.004 8.952 0.931 0.7435 0.1080 -0.7127 21460TIP3 H220955 1.879 8.982 0.850 -0.6402 -0.4949 1.1537 21461TIP3 OH220956 7.101 1.412 12.281 -0.3160 -0.3578 0.0871 21461TIP3 H120957 7.126 1.489 12.230 -1.7111 0.1411 0.0971 21461TIP3 H220958 7.023 1.439 12.329 -0.6834 -1.7017 0.3073 21462TIP3 OH220959 4.974 8.004 9.845 0.6272 -0.0928 -0.5119 21462TIP3 H120960 5.059 8.026 9.883 0.1533 -0.9274 1.1072 21462TIP3 H220961 4.910 8.047 9.902 -0.0982 -0.9568 -0.6553 21463TIP3 OH220962 8.597 5.197 0.391 -0.5190 0.2233 0.1106 21463TIP3 H120963 8.531 5.245 0.342 -1.0528 1.5386 2.0088 21463TIP3 H220964 8.680 5.221 0.350 -1.1736 -2.2573 -2.9674 21464TIP3 OH220965 3.601 3.277 2.685 0.4012 -0.0412 -0.1743 21464TIP3 H120966 3.616 3.239 2.598 -1.0493 0.8964 -0.8730 21464TIP3 H220967 3.506 3.277 2.695 0.5421 0.2072 1.2653 21465TIP3 OH220968 10.119 3.445 9.479 -0.7251 0.3405 -0.1534 21465TIP3 H120969 10.178 3.427 9.406 1.6165 -0.7291 1.8553 21465TIP3 H220970 10.166 3.507 9.534 -0.9937 -1.1839 1.9512 21466TIP3 OH220971 4.950 1.347 3.943 -0.5578 -0.7350 -0.2825 21466TIP3 H120972 4.946 1.362 3.849 0.2510 -2.5533 -0.6389 21466TIP3 H220973 4.927 1.432 3.982 -1.2097 -0.0408 -2.0928 21467TIP3 OH220974 2.800 3.008 10.502 0.6844 0.2623 0.3840 21467TIP3 H120975 2.764 3.087 10.462 0.8403 0.0284 -0.2443 21467TIP3 H220976 2.728 2.945 10.500 0.4951 0.4495 1.0807 21468TIP3 OH220977 10.448 11.200 12.836 -0.3109 0.0473 -0.1112 21468TIP3 H120978 10.483 11.230 12.752 0.4408 0.9843 0.5163 21468TIP3 H220979 10.421 11.110 12.819 2.1227 -0.6417 -0.7276 21469TIP3 OH220980 5.098 7.983 8.334 -0.2316 0.2186 0.1102 21469TIP3 H120981 5.125 8.047 8.399 -1.1234 -0.2525 0.9708 21469TIP3 H220982 5.094 8.032 8.252 -0.6093 1.1920 0.6999 21470TIP3 OH220983 2.497 11.427 2.332 -0.0223 -0.5093 0.2939 21470TIP3 H120984 2.471 11.401 2.421 0.3400 0.1303 0.5956 21470TIP3 H220985 2.417 11.421 2.280 -1.0602 2.3049 1.3813 21471TIP3 OH220986 7.604 2.817 9.281 0.3466 0.0530 0.1900 21471TIP3 H120987 7.533 2.795 9.221 -0.2222 0.5102 0.6801 21471TIP3 H220988 7.565 2.880 9.342 1.1696 0.2909 0.4798 21472TIP3 OH220989 0.308 7.001 3.013 -0.2903 -0.1308 -0.3472 21472TIP3 H120990 0.378 6.977 3.073 -1.1436 -0.0021 0.7240 21472TIP3 H220991 0.268 6.917 2.989 0.5302 -0.2488 -1.3578 21473TIP3 OH220992 2.658 2.607 9.924 0.2068 -0.4260 -0.2345 21473TIP3 H120993 2.628 2.538 9.865 1.6263 -1.0381 -0.2980 21473TIP3 H220994 2.621 2.584 10.009 -2.6662 0.9894 -0.9862 21474TIP3 OH220995 9.201 6.316 13.470 0.3807 -0.0903 0.4304 21474TIP3 H120996 9.257 6.322 13.548 0.7272 -1.2000 0.2785 21474TIP3 H220997 9.203 6.404 13.432 0.0903 0.5141 1.7460 21475TIP3 OH220998 11.097 4.583 1.181 0.0107 -0.0551 -0.0185 21475TIP3 H120999 11.037 4.509 1.184 -1.7558 1.2985 2.4351 21475TIP3 H221000 11.184 4.544 1.194 -0.6979 -1.7939 -0.2123 21476TIP3 OH221001 0.287 4.726 2.838 0.4410 -0.3757 -0.1399 21476TIP3 H121002 0.330 4.649 2.875 1.3202 -1.4497 -3.1121 21476TIP3 H221003 0.359 4.783 2.810 -0.1054 -0.4005 -1.6720 21477TIP3 OH221004 5.517 6.030 2.107 0.0185 -0.0612 -0.6180 21477TIP3 H121005 5.557 5.944 2.113 1.1316 0.4393 -0.6845 21477TIP3 H221006 5.479 6.033 2.019 2.1495 0.3983 -1.6009 21478TIP3 OH221007 1.673 4.775 9.297 -0.5653 0.3640 0.3932 21478TIP3 H121008 1.712 4.703 9.246 0.0988 1.9122 -1.3730 21478TIP3 H221009 1.580 4.755 9.299 -0.7766 0.6711 -2.2814 21479TIP3 OH221010 10.284 4.691 1.114 -0.0403 -0.8773 0.4011 21479TIP3 H121011 10.337 4.626 1.066 1.1904 0.4892 -0.1543 21479TIP3 H221012 10.329 4.701 1.198 1.5116 1.3045 -0.5879 21480TIP3 OH221013 4.081 3.921 3.114 0.2214 -0.4998 0.1281 21480TIP3 H121014 4.144 3.948 3.047 0.5188 -1.6867 -0.1081 21480TIP3 H221015 4.001 3.902 3.065 -0.9072 2.5269 0.5932 21481TIP3 OH221016 8.562 6.364 13.251 0.5555 0.2087 -0.5643 21481TIP3 H121017 8.558 6.431 13.319 -1.4329 0.1769 -0.5808 21481TIP3 H221018 8.631 6.304 13.279 0.3548 0.6679 0.9825 21482TIP3 OH221019 4.418 8.955 13.139 0.1248 0.8087 0.0319 21482TIP3 H121020 4.502 8.964 13.183 -0.2931 0.5836 0.8982 21482TIP3 H221021 4.354 8.993 13.199 -0.5452 -0.0968 -0.0720 21483TIP3 OH221022 4.454 4.674 11.594 0.0177 -0.2260 -0.3898 21483TIP3 H121023 4.416 4.679 11.507 0.2457 0.4675 -0.4613 21483TIP3 H221024 4.531 4.618 11.584 0.7076 0.7713 -0.9053 21484TIP3 OH221025 4.501 2.750 1.454 0.6801 -0.7702 0.2978 21484TIP3 H121026 4.478 2.826 1.508 -2.9945 -1.9936 0.7309 21484TIP3 H221027 4.478 2.675 1.508 0.2241 -2.0874 -1.6583 21485TIP3 OH221028 2.099 7.117 4.090 -0.1304 -0.4011 0.2410 21485TIP3 H121029 2.058 7.193 4.130 -0.5115 0.0088 -0.8834 21485TIP3 H221030 2.054 7.107 4.005 0.2438 -1.5791 0.1576 21486TIP3 OH221031 4.398 3.905 4.232 -0.6090 -0.5190 0.1545 21486TIP3 H121032 4.352 3.933 4.153 -0.3417 1.3200 0.6008 21486TIP3 H221033 4.487 3.888 4.202 -1.3179 -3.4206 -0.5811 21487TIP3 OH221034 3.445 11.402 11.688 0.4928 0.2187 -0.1414 21487TIP3 H121035 3.511 11.353 11.737 0.1095 1.7914 2.0463 21487TIP3 H221036 3.430 11.348 11.610 0.1013 -3.2046 2.0557 21488TIP3 OH221037 0.799 6.004 11.287 0.2790 -0.5603 0.6312 21488TIP3 H121038 0.861 6.062 11.331 1.9692 -2.3444 0.7143 21488TIP3 H221039 0.713 6.034 11.317 1.0466 1.8921 0.6360 21489TIP3 OH221040 8.870 9.633 2.857 0.8584 -0.5325 0.0507 21489TIP3 H121041 8.887 9.543 2.831 -1.1736 -0.4738 -1.7996 21489TIP3 H221042 8.870 9.682 2.775 -0.5309 0.6710 0.7192 21490TIP3 OH221043 10.049 4.793 1.857 -0.2205 0.7525 -0.1935 21490TIP3 H121044 10.114 4.812 1.925 1.2340 0.3224 -1.4074 21490TIP3 H221045 10.055 4.868 1.797 -1.0532 0.8375 -0.1804 21491TIP3 OH221046 0.931 3.158 3.938 0.0819 -0.1409 0.2694 21491TIP3 H121047 0.958 3.121 3.855 -1.5195 -0.0925 -0.3109 21491TIP3 H221048 0.859 3.217 3.916 2.5512 3.5142 1.1149 21492TIP3 OH221049 6.592 4.781 9.889 0.2492 -0.3102 0.4857 21492TIP3 H121050 6.616 4.732 9.968 0.6942 0.0481 0.5785 21492TIP3 H221051 6.676 4.799 9.845 -0.0305 -0.8829 -0.2949 21493TIP3 OH221052 2.061 2.222 11.539 -0.2970 -0.1838 -0.2283 21493TIP3 H121053 2.092 2.283 11.607 0.5044 -1.4703 0.6012 21493TIP3 H221054 2.039 2.142 11.587 -0.2870 -0.9206 -1.4139 21494TIP3 OH221055 5.245 7.925 10.572 0.4227 0.6287 0.3548 21494TIP3 H121056 5.331 7.964 10.554 0.0863 1.6193 0.8336 21494TIP3 H221057 5.260 7.867 10.647 0.6980 0.6904 0.3477 21495TIP3 OH221058 4.731 9.524 3.047 0.4641 0.0831 -0.0859 21495TIP3 H121059 4.747 9.609 3.006 -0.0409 -0.4123 -1.3727 21495TIP3 H221060 4.782 9.463 2.993 -2.2611 -0.9523 -1.6795 21496TIP3 OH221061 3.649 7.174 3.779 0.4449 -0.0448 -0.7758 21496TIP3 H121062 3.699 7.255 3.772 -0.2832 0.3248 -1.7902 21496TIP3 H221063 3.561 7.201 3.807 0.7337 -0.6842 0.9136 21497TIP3 OH221064 3.535 9.195 2.678 -0.5309 0.3821 -0.1648 21497TIP3 H121065 3.620 9.157 2.700 -0.2394 1.4480 0.6399 21497TIP3 H221066 3.537 9.203 2.583 -0.6414 -1.6244 -0.3822 21498TIP3 OH221067 3.684 7.278 8.451 -0.0403 -0.3319 0.3722 21498TIP3 H121068 3.624 7.222 8.402 -1.4226 1.4083 -0.0495 21498TIP3 H221069 3.663 7.367 8.422 3.1605 0.3594 -0.1894 21499TIP3 OH221070 6.692 0.785 9.574 0.1442 -0.2129 0.3578 21499TIP3 H121071 6.710 0.793 9.668 -0.7299 -0.1783 0.5342 21499TIP3 H221072 6.763 0.731 9.540 0.0832 -0.8244 1.1713 21500TIP3 OH221073 0.364 7.692 2.624 -0.2559 0.4019 0.2233 21500TIP3 H121074 0.393 7.622 2.683 -1.0517 -0.9328 -0.8977 21500TIP3 H221075 0.446 7.730 2.590 0.2306 -0.9758 -0.2443 21501TIP3 OH221076 5.067 7.556 3.681 0.0063 -0.3598 0.0055 21501TIP3 H121077 5.151 7.543 3.637 0.4204 0.4562 0.5318 21501TIP3 H221078 5.016 7.608 3.619 0.1546 -0.2361 -0.0147 21502TIP3 OH221079 2.555 8.582 1.311 0.7123 -0.5580 -0.1879 21502TIP3 H121080 2.514 8.662 1.342 -1.1831 -0.8849 -1.6413 21502TIP3 H221081 2.531 8.515 1.375 0.1586 -0.4417 -0.2677 21503TIP3 OH221082 6.074 8.461 12.488 -0.0867 0.2234 0.0456 21503TIP3 H121083 5.999 8.521 12.497 -1.3909 -1.5080 1.3525 21503TIP3 H221084 6.045 8.398 12.422 0.4277 -0.1703 0.1971 21504TIP3 OH221085 9.612 1.086 12.983 0.0961 -0.1210 -0.1943 21504TIP3 H121086 9.663 1.006 12.985 0.0725 -0.1288 0.9868 21504TIP3 H221087 9.541 1.069 12.920 -1.9053 -2.3125 2.4119 21505TIP3 OH221088 1.992 7.584 5.490 0.7533 0.7351 -0.1361 21505TIP3 H121089 1.986 7.503 5.540 1.3069 1.1932 0.6913 21505TIP3 H221090 2.075 7.578 5.443 -0.5902 -0.5218 -2.5361 21506TIP3 OH221091 0.366 6.028 9.179 0.1329 -0.3056 0.6093 21506TIP3 H121092 0.439 5.985 9.134 0.0043 1.2192 -1.1469 21506TIP3 H221093 0.291 5.970 9.163 0.3626 -0.4282 -0.0621 21507TIP3 OH221094 11.198 3.399 13.505 0.5007 -0.3369 -0.4049 21507TIP3 H121095 11.258 3.423 13.434 1.8381 2.6282 1.5132 21507TIP3 H221096 11.177 3.482 13.548 -4.3171 -1.3068 -0.2854 21508TIP3 OH221097 9.011 8.007 11.009 0.2902 -0.1521 0.2597 21508TIP3 H121098 8.969 7.924 10.985 2.0937 -1.2409 0.6658 21508TIP3 H221099 8.939 8.070 11.012 -0.8056 -1.0630 -2.7545 21509TIP3 OH221100 6.172 9.654 11.720 0.1064 0.8624 0.3317 21509TIP3 H121101 6.246 9.604 11.685 0.4372 1.3955 0.2617 21509TIP3 H221102 6.202 9.745 11.719 -0.6340 1.1126 0.0775 21510TIP3 OH221103 0.844 6.998 3.615 -0.0337 0.0923 0.0530 21510TIP3 H121104 0.795 6.918 3.596 -0.3226 0.2722 0.0242 21510TIP3 H221105 0.919 6.995 3.556 -0.3998 0.1657 -0.4279 21511TIP3 OH221106 0.634 7.572 0.156 0.2468 -0.1331 -0.4252 21511TIP3 H121107 0.592 7.542 0.075 -0.7546 -2.4892 0.8773 21511TIP3 H221108 0.582 7.648 0.182 -0.9248 -0.7823 -0.7852 21512TIP3 OH221109 4.014 10.119 9.651 -0.4557 -0.3617 -0.0579 21512TIP3 H121110 3.950 10.074 9.706 0.1695 0.0219 1.0103 21512TIP3 H221111 4.080 10.052 9.631 1.0569 0.2432 2.4384 21513TIP3 OH221112 4.307 8.493 5.084 -0.0198 0.0772 0.3188 21513TIP3 H121113 4.380 8.510 5.143 1.5968 -3.3069 -0.4791 21513TIP3 H221114 4.320 8.554 5.011 2.3052 -0.6517 0.0457 21514TIP3 OH221115 3.855 4.847 4.188 0.3553 -0.2249 0.3176 21514TIP3 H121116 3.912 4.879 4.258 0.6798 -0.5696 0.2157 21514TIP3 H221117 3.767 4.856 4.223 0.5738 -1.5817 1.2881 21515TIP3 OH221118 1.361 10.120 13.081 0.1686 -0.0256 -0.0043 21515TIP3 H121119 1.389 10.139 12.991 0.0992 -1.8492 -0.4652 21515TIP3 H221120 1.437 10.078 13.121 -0.2215 -0.3797 0.3756 21516TIP3 OH221121 10.494 6.761 11.838 0.2058 -0.4098 -0.3018 21516TIP3 H121122 10.452 6.835 11.794 -1.5242 -0.5538 1.0190 21516TIP3 H221123 10.481 6.688 11.778 -0.6354 -0.2450 -0.3381 21517TIP3 OH221124 4.081 7.616 9.021 0.3402 0.5172 0.1164 21517TIP3 H121125 4.007 7.563 8.992 -0.7685 1.8369 0.4601 21517TIP3 H221126 4.138 7.554 9.067 -0.4273 -0.5619 -0.3343 21518TIP3 OH221127 1.044 3.826 -0.003 -0.4691 0.5477 -0.3276 21518TIP3 H121128 1.030 3.771 0.074 -2.0430 2.3546 0.7807 21518TIP3 H221129 1.084 3.768 -0.068 0.6335 -1.1116 1.7349 21519TIP3 OH221130 0.323 4.695 9.669 0.5044 0.1585 -0.5506 21519TIP3 H121131 0.356 4.668 9.583 1.9843 -4.5497 1.1692 21519TIP3 H221132 0.230 4.676 9.666 0.6665 -0.6165 -0.9235 21520TIP3 OH221133 3.368 2.248 11.837 0.6013 -0.1395 0.4117 21520TIP3 H121134 3.334 2.324 11.883 -0.2340 -0.4289 0.3029 21520TIP3 H221135 3.430 2.208 11.898 1.1805 0.7207 0.3966 21521TIP3 OH221136 10.864 4.789 2.397 -0.3818 0.3363 -0.1420 21521TIP3 H121137 10.855 4.875 2.356 0.2682 0.8099 0.6686 21521TIP3 H221138 10.925 4.741 2.342 -0.4178 0.5506 -0.3684 21522TIP3 OH221139 3.535 8.994 2.414 -0.7553 0.1904 -0.5917 21522TIP3 H121140 3.561 9.086 2.420 -0.4084 0.0192 1.7111 21522TIP3 H221141 3.617 8.946 2.419 -0.9910 -0.2470 -0.9398 21523TIP3 OH221142 9.907 8.530 4.149 -0.3874 -0.2688 0.1158 21523TIP3 H121143 9.936 8.443 4.177 0.9860 1.0004 3.0631 21523TIP3 H221144 9.975 8.559 4.088 1.4742 0.2668 2.3020 21524TIP3 OH221145 2.069 6.012 4.789 -0.2812 -0.4461 -0.1807 21524TIP3 H121146 2.015 6.052 4.857 0.0359 -0.2452 -0.0451 21524TIP3 H221147 2.007 5.984 4.722 -0.6639 -1.2240 0.4747 21525TIP3 OH221148 10.549 10.470 2.840 0.5019 0.0303 -0.4487 21525TIP3 H121149 10.511 10.427 2.764 1.2237 1.9793 -2.0101 21525TIP3 H221150 10.483 10.535 2.866 1.2940 1.1356 -1.0879 21526TIP3 OH221151 10.761 4.110 0.723 0.0877 -0.3888 0.2638 21526TIP3 H121152 10.674 4.085 0.691 0.2214 -0.2051 -0.2435 21526TIP3 H221153 10.806 4.026 0.736 0.9044 -0.4405 -2.4650 21527TIP3 OH221154 6.710 5.406 10.469 0.8150 -0.5195 -0.4373 21527TIP3 H121155 6.792 5.453 10.483 1.4537 -1.4123 -1.0608 21527TIP3 H221156 6.734 5.335 10.410 -0.4365 -0.7279 -0.7067 21528TIP3 OH221157 1.711 6.178 4.181 -0.1320 0.2263 1.0039 21528TIP3 H121158 1.646 6.204 4.115 0.2025 0.1748 0.6521 21528TIP3 H221159 1.712 6.083 4.177 0.2840 0.2424 0.6991 21529TIP3 OH221160 5.092 3.870 11.679 -0.0559 -0.3682 -0.1802 21529TIP3 H121161 5.077 3.960 11.651 -0.2547 -0.7443 -1.3425 21529TIP3 H221162 5.167 3.841 11.628 0.3589 -0.6851 0.6061 21530TIP3 OH221163 11.235 9.238 12.015 -0.1255 0.2217 -0.7287 21530TIP3 H121164 11.309 9.225 12.075 0.6907 -0.5117 -1.8438 21530TIP3 H221165 11.272 9.290 11.943 -0.6847 -0.1275 -1.2807 21531TIP3 OH221166 11.491 11.237 0.610 -0.3860 -0.0731 -0.1365 21531TIP3 H121167 11.421 11.245 0.675 0.0225 0.7599 0.2136 21531TIP3 H221168 11.482 11.316 0.556 1.4368 1.0138 1.0717 21532TIP3 OH221169 11.442 0.969 11.474 -0.5231 -0.2238 0.1863 21532TIP3 H121170 11.524 1.010 11.501 -0.5185 -0.9083 1.2634 21532TIP3 H221171 11.463 0.876 11.465 -1.1639 -0.3976 0.4194 21533TIP3 OH221172 11.199 10.643 0.935 0.0983 -0.4320 -0.4684 21533TIP3 H121173 11.150 10.722 0.912 -0.7763 -1.0367 -0.7608 21533TIP3 H221174 11.189 10.636 1.030 -0.7324 -0.7541 -0.5673 21534TIP3 OH221175 5.362 4.479 4.342 -0.2196 0.0834 0.2262 21534TIP3 H121176 5.440 4.469 4.397 0.7730 0.9400 -0.9349 21534TIP3 H221177 5.310 4.547 4.385 1.7073 2.5203 -1.0117 21535TIP3 OH221178 2.247 9.902 12.580 -0.1606 0.3459 0.6537 21535TIP3 H121179 2.258 9.972 12.645 0.2652 1.7084 -0.8363 21535TIP3 H221180 2.254 9.946 12.496 -1.9450 -1.1772 -0.3680 21536TIP3 OH221181 11.120 6.513 1.233 0.3366 -0.4106 -0.3533 21536TIP3 H121182 11.061 6.522 1.308 2.5451 -0.9869 1.5603 21536TIP3 H221183 11.131 6.603 1.200 -0.8905 -0.1962 -0.2408 21537TIP3 OH221184 4.528 5.701 4.133 -0.4122 -0.5865 0.0053 21537TIP3 H121185 4.539 5.787 4.174 -1.9130 -0.4802 0.2430 21537TIP3 H221186 4.617 5.670 4.117 0.2159 0.0256 1.9938 21538TIP3 OH221187 4.792 5.582 9.623 -0.2760 -0.0020 0.3481 21538TIP3 H121188 4.826 5.629 9.547 -0.7535 -0.2915 -0.0462 21538TIP3 H221189 4.705 5.618 9.637 -0.6832 -0.8096 -0.0098 21539TIP3 OH221190 0.515 10.562 1.622 0.1263 0.1795 0.3414 21539TIP3 H121191 0.540 10.473 1.598 -0.4445 -0.1448 0.9020 21539TIP3 H221192 0.581 10.618 1.581 -0.3149 -0.3878 -1.2078 21540TIP3 OH221193 5.487 3.925 11.581 0.3840 -0.6834 -0.5423 21540TIP3 H121194 5.515 3.875 11.657 -0.1035 1.0282 0.8281 21540TIP3 H221195 5.568 3.947 11.535 0.6972 -1.6094 -0.4402 21541TIP3 OH221196 9.185 5.537 2.724 0.5138 -0.5878 -0.1188 21541TIP3 H121197 9.217 5.447 2.727 -2.0099 -1.5207 0.8096 21541TIP3 H221198 9.095 5.530 2.691 -0.2981 1.4070 1.4642 21542TIP3 OH221199 10.930 2.192 3.228 -0.3825 0.0179 0.2629 21542TIP3 H121200 11.006 2.172 3.174 0.1817 0.3175 0.9247 21542TIP3 H221201 10.932 2.288 3.236 -2.3451 0.3150 -1.8774 21543TIP3 OH221202 11.229 6.750 2.366 0.5214 -0.0723 -0.0898 21543TIP3 H121203 11.209 6.731 2.457 0.6450 -1.7878 -0.3808 21543TIP3 H221204 11.323 6.767 2.365 0.2305 1.8070 0.3425 21544TIP3 OH221205 10.114 10.483 12.568 -0.3985 -0.2060 0.3465 21544TIP3 H121206 10.126 10.542 12.493 0.8807 -0.5601 0.2501 21544TIP3 H221207 10.116 10.396 12.529 -1.3290 -0.3558 0.6119 21545TIP3 OH221208 0.683 6.624 1.733 0.1512 -0.2138 0.3926 21545TIP3 H121209 0.761 6.588 1.690 1.2006 1.4808 0.8113 21545TIP3 H221210 0.651 6.691 1.673 -0.4424 -0.2503 0.6586 21546TIP3 OH221211 5.943 4.382 2.034 0.0323 -0.6386 0.1834 21546TIP3 H121212 5.941 4.422 2.121 -2.1293 1.3497 -0.6615 21546TIP3 H221213 5.851 4.361 2.015 0.1156 0.7678 -2.3064 21547TIP3 OH221214 3.571 6.342 11.712 0.1290 0.1655 -0.3564 21547TIP3 H121215 3.663 6.316 11.714 0.1898 0.2924 2.5033 21547TIP3 H221216 3.573 6.438 11.718 -0.1025 0.0798 2.4492 21548TIP3 OH221217 6.979 5.326 10.613 0.3725 -0.0144 0.4340 21548TIP3 H121218 6.981 5.245 10.665 -2.1939 -0.7670 -0.5009 21548TIP3 H221219 6.989 5.297 10.523 0.2492 0.7918 0.1541 21549TIP3 OH221220 6.849 4.595 2.031 -0.1561 -0.5364 0.4086 21549TIP3 H121221 6.866 4.559 2.118 2.3413 -0.0856 0.1764 21549TIP3 H221222 6.825 4.686 2.046 2.3375 0.1581 0.6021 21550TIP3 OH221223 2.066 7.678 0.752 0.3703 0.2054 0.0842 21550TIP3 H121224 2.127 7.750 0.742 1.0748 -0.3888 -0.0210 21550TIP3 H221225 1.980 7.715 0.730 1.1004 0.2858 -3.0717 21551TIP3 OH221226 4.130 7.350 4.094 -0.3533 0.0844 0.2173 21551TIP3 H121227 4.196 7.416 4.115 0.4279 -0.1193 -1.4513 21551TIP3 H221228 4.116 7.304 4.176 2.1163 -0.3338 0.4863 21552TIP3 OH221229 2.224 6.513 0.466 0.2237 -0.5668 0.3641 21552TIP3 H121230 2.303 6.484 0.420 0.3543 1.3919 -0.7819 21552TIP3 H221231 2.181 6.432 0.495 2.5719 -1.6879 0.9361 21553TIP3 OH221232 3.874 7.897 1.094 -0.3569 0.0997 -0.4157 21553TIP3 H121233 3.961 7.896 1.132 0.7686 -1.3533 -2.7996 21553TIP3 H221234 3.815 7.891 1.169 1.6090 -0.4493 1.1770 21554TIP3 OH221235 10.839 0.983 4.137 -0.2952 0.6708 0.1261 21554TIP3 H121236 10.885 0.910 4.177 -0.3503 0.1551 -0.7126 21554TIP3 H221237 10.884 0.997 4.054 -1.2511 0.5549 -0.4317 21555TIP3 OH221238 11.543 10.770 3.886 0.1056 0.7397 -0.5647 21555TIP3 H121239 11.588 10.797 3.966 0.5246 -0.8932 -0.2079 21555TIP3 H221240 11.470 10.717 3.916 0.3110 0.0391 -1.2594 21556TIP3 OH221241 0.607 6.956 1.072 0.4081 -0.0015 -0.5136 21556TIP3 H121242 0.605 7.021 1.001 1.5898 2.4576 1.5548 21556TIP3 H221243 0.689 6.909 1.059 -0.8206 -1.7814 -2.4881 21557TIP3 OH221244 10.171 4.466 0.227 0.2129 0.0634 -0.8390 21557TIP3 H121245 10.100 4.404 0.210 -0.7807 1.1281 -0.7240 21557TIP3 H221246 10.225 4.423 0.293 -1.5630 0.1073 0.7327 21558TIP3 OH221247 5.852 0.817 0.231 0.2060 -0.0918 0.4559 21558TIP3 H121248 5.785 0.768 0.183 -1.4718 0.2518 2.2842 21558TIP3 H221249 5.916 0.751 0.257 -0.2180 -0.6993 -0.0203 21559TIP3 OH221250 10.985 9.452 1.115 -0.1218 0.3699 -0.4747 21559TIP3 H121251 10.970 9.546 1.108 1.2976 0.5100 -2.5843 21559TIP3 H221252 10.945 9.427 1.198 -0.1531 2.9012 0.3478 21560TIP3 OH221253 2.079 5.682 11.847 0.2405 -0.8857 -0.5204 21560TIP3 H121254 2.137 5.758 11.838 -0.0559 -0.3442 1.5086 21560TIP3 H221255 2.060 5.677 11.941 -1.3228 -2.3118 -0.8467 21561TIP3 OH221256 5.891 10.139 9.981 0.0021 -0.6985 0.3011 21561TIP3 H121257 5.874 10.048 10.005 0.9430 -0.4898 1.8956 21561TIP3 H221258 5.986 10.147 9.982 -0.0347 0.1105 -0.6480 21562TIP3 OH221259 6.656 9.460 10.895 -0.4197 0.4026 0.0306 21562TIP3 H121260 6.674 9.403 10.970 -0.3729 -1.2555 -1.1677 21562TIP3 H221261 6.599 9.528 10.930 0.5320 0.3533 1.8141 21563TIP3 OH221262 4.215 3.982 12.127 -0.0080 -0.2961 0.3570 21563TIP3 H121263 4.247 4.067 12.159 0.1089 0.0593 -0.6854 21563TIP3 H221264 4.268 3.918 12.174 1.0214 0.2429 -0.0288 21564TIP3 OH221265 6.314 1.882 1.631 -0.2515 0.2189 -0.3270 21564TIP3 H121266 6.377 1.924 1.689 0.6844 -1.1287 -0.3383 21564TIP3 H221267 6.243 1.946 1.623 -0.5103 0.3982 2.4315 21565TIP3 OH221268 9.679 0.043 0.039 0.2724 0.2399 -0.0867 21565TIP3 H121269 9.731 0.034 -0.041 0.1409 1.5402 -0.3420 21565TIP3 H221270 9.734 0.008 0.108 0.6447 -0.3133 -0.6615 21566TIP3 OH221271 8.841 1.691 10.818 0.0290 -0.0477 0.0009 21566TIP3 H121272 8.918 1.645 10.854 -0.2454 0.0908 0.7861 21566TIP3 H221273 8.877 1.747 10.749 0.6394 0.0431 0.3819 21567TIP3 OH221274 6.305 1.306 2.074 0.1389 -0.3722 -0.2327 21567TIP3 H121275 6.210 1.315 2.069 0.0856 -0.9444 -0.2958 21567TIP3 H221276 6.320 1.212 2.079 0.6770 -0.2652 0.3189 21568TIP3 OH221277 8.652 2.783 0.325 0.4501 0.0916 0.1384 21568TIP3 H121278 8.721 2.729 0.362 0.2355 -0.2052 0.1041 21568TIP3 H221279 8.615 2.830 0.400 2.0186 1.7902 -0.0851 21569TIP3 OH221280 10.213 5.927 9.391 0.3312 0.0897 -0.3532 21569TIP3 H121281 10.280 5.994 9.382 -1.6220 2.6460 2.2327 21569TIP3 H221282 10.138 5.960 9.342 -0.8817 0.2348 1.4898 21570TIP3 OH221283 5.044 2.071 10.752 -0.1636 0.0157 0.3056 21570TIP3 H121284 5.000 1.986 10.744 1.0103 -0.4911 -1.4458 21570TIP3 H221285 5.131 2.050 10.784 0.4006 0.4305 -0.8816 21571TIP3 OH221286 4.417 5.152 4.239 0.2360 -0.4003 0.0807 21571TIP3 H121287 4.470 5.181 4.313 1.7212 -0.3019 -0.9781 21571TIP3 H221288 4.383 5.233 4.200 0.5616 -0.3629 -0.1302 21572TIP3 OH221289 1.709 6.143 9.518 -0.0168 0.2252 -1.0493 21572TIP3 H121290 1.643 6.073 9.521 -1.8308 1.8818 0.9153 21572TIP3 H221291 1.782 6.109 9.570 -1.3990 0.1692 1.0035 21573TIP3 OH221292 1.110 6.480 11.265 0.0896 0.0258 -0.3542 21573TIP3 H121293 1.079 6.445 11.181 -0.1766 -0.9100 0.1098 21573TIP3 H221294 1.046 6.448 11.328 -0.6676 2.1321 0.0147 21574TIP3 OH221295 9.283 10.713 9.044 0.4472 0.0797 -0.4118 21574TIP3 H121296 9.334 10.646 8.998 4.1108 0.2287 2.8973 21574TIP3 H221297 9.335 10.793 9.035 -2.0401 1.7453 -1.2813 21575TIP3 OH221298 1.975 2.763 4.483 -0.7507 0.1930 -0.3732 21575TIP3 H121299 1.928 2.844 4.504 1.2039 1.1287 0.7318 21575TIP3 H221300 2.056 2.793 4.440 0.6033 -1.0170 1.1735 21576TIP3 OH221301 0.627 4.109 9.342 -0.1790 -0.2996 0.2414 21576TIP3 H121302 0.675 4.145 9.267 -2.3333 0.2404 -0.9977 21576TIP3 H221303 0.572 4.041 9.303 -1.4931 0.1351 1.2763 21577TIP3 OH221304 5.193 5.967 1.482 -0.5646 -0.0577 0.4040 21577TIP3 H121305 5.197 5.938 1.391 -0.3395 0.5509 0.2168 21577TIP3 H221306 5.283 5.990 1.504 -1.1394 3.8485 -0.5789 21578TIP3 OH221307 2.628 0.739 2.222 0.3440 -0.2525 0.4601 21578TIP3 H121308 2.659 0.790 2.296 1.2782 1.0054 -0.7403 21578TIP3 H221309 2.541 0.775 2.203 1.0038 1.0050 -0.3930 21579TIP3 OH221310 11.249 3.564 11.493 -0.3078 -0.0427 -0.5070 21579TIP3 H121311 11.309 3.571 11.567 0.4960 -0.6803 -1.0761 21579TIP3 H221312 11.265 3.476 11.457 -0.3722 0.4039 -1.6825 21580TIP3 OH221313 7.276 11.237 1.218 0.6814 0.4578 0.0907 21580TIP3 H121314 7.211 11.225 1.288 0.1647 -0.8656 -0.5693 21580TIP3 H221315 7.334 11.161 1.226 1.3262 0.9187 -0.1783 21581TIP3 OH221316 4.941 6.683 0.691 -0.4588 0.2465 0.0023 21581TIP3 H121317 4.867 6.639 0.649 -0.2937 -0.7212 0.6790 21581TIP3 H221318 4.970 6.621 0.758 -0.3298 1.4932 1.1192 21582TIP3 OH221319 1.743 8.100 2.360 0.3954 0.4198 -0.4024 21582TIP3 H121320 1.730 8.189 2.327 0.6220 0.7448 0.3644 21582TIP3 H221321 1.822 8.105 2.414 0.3682 -0.2293 -0.2856 21583TIP3 OH221322 4.685 7.312 1.100 0.5436 -0.2832 -0.1989 21583TIP3 H121323 4.713 7.389 1.050 1.5377 0.5148 1.4993 21583TIP3 H221324 4.608 7.280 1.053 0.1587 1.6771 -1.0162 21584TIP3 OH221325 2.248 1.806 8.623 -0.5955 0.3744 0.4000 21584TIP3 H121326 2.307 1.830 8.551 -1.6402 -0.7236 -0.8490 21584TIP3 H221327 2.304 1.807 8.700 0.6420 1.2065 -0.4671 21585TIP3 OH221328 8.295 4.138 2.849 0.9699 -0.7145 -0.0310 21585TIP3 H121329 8.373 4.181 2.815 0.4643 -0.8177 -1.3777 21585TIP3 H221330 8.254 4.204 2.905 0.8699 0.1162 -1.0583 21586TIP3 OH221331 4.093 10.575 3.371 -0.2206 -0.0629 0.4623 21586TIP3 H121332 4.086 10.555 3.278 -3.4892 0.0389 0.5668 21586TIP3 H221333 4.156 10.646 3.375 -2.8351 2.7521 -2.2858 21587TIP3 OH221334 6.138 1.770 10.588 -0.1985 -0.2053 -0.2334 21587TIP3 H121335 6.182 1.736 10.510 0.0893 1.8785 -1.0196 21587TIP3 H221336 6.154 1.864 10.587 0.3889 -0.1685 2.7310 21588TIP3 OH221337 3.605 5.354 0.817 -0.5495 -0.5130 -0.2678 21588TIP3 H121338 3.541 5.283 0.817 0.5140 -1.5114 0.1804 21588TIP3 H221339 3.573 5.416 0.882 -1.4713 -0.5920 -0.6342 21589TIP3 OH221340 6.012 3.647 1.168 0.4909 -0.0059 0.6886 21589TIP3 H121341 6.088 3.596 1.192 0.4721 -0.2029 0.3362 21589TIP3 H221342 6.043 3.706 1.099 0.2084 -0.4312 0.1955 21590TIP3 OH221343 11.350 2.898 11.737 0.1725 -0.4424 -0.0190 21590TIP3 H121344 11.432 2.933 11.771 -0.7886 0.9824 0.9219 21590TIP3 H221345 11.338 2.815 11.783 2.7250 -2.4706 -2.6381 21591TIP3 OH221346 10.854 5.589 0.152 0.1958 -0.6393 0.2158 21591TIP3 H121347 10.848 5.505 0.197 -0.1749 -0.8070 -0.1440 21591TIP3 H221348 10.945 5.616 0.164 -0.0925 -0.2775 1.7950 21592TIP3 OH221349 3.834 6.812 1.373 0.1521 0.3794 0.3173 21592TIP3 H121350 3.882 6.756 1.434 0.0177 0.1106 0.1779 21592TIP3 H221351 3.897 6.878 1.345 -0.0341 1.0737 1.4606 21593TIP3 OH221352 1.910 4.765 12.541 -0.3571 -0.2079 -0.0567 21593TIP3 H121353 1.977 4.746 12.607 0.4461 0.0932 -0.7587 21593TIP3 H221354 1.947 4.732 12.460 -0.8250 0.4459 -0.5472 21594TIP3 OH221355 6.823 7.413 9.480 -0.1180 -0.2618 -0.1257 21594TIP3 H121356 6.904 7.453 9.512 -0.0368 -0.5381 0.0146 21594TIP3 H221357 6.785 7.370 9.556 -1.1919 1.1507 0.1827 21595TIP3 OH221358 4.231 5.827 12.132 0.4539 -0.1044 -0.6017 21595TIP3 H121359 4.270 5.861 12.052 -1.8040 -0.4931 -1.9424 21595TIP3 H221360 4.177 5.899 12.166 -0.0744 -0.5479 -0.4782 21596TIP3 OH221361 10.201 8.381 10.648 -0.0827 -0.2804 0.2967 21596TIP3 H121362 10.134 8.389 10.716 0.4365 -1.8986 1.0455 21596TIP3 H221363 10.283 8.405 10.691 -0.1399 1.8773 -0.6641 21597TIP3 OH221364 4.780 8.651 0.754 -0.5154 0.3469 0.3067 21597TIP3 H121365 4.725 8.585 0.712 -1.0137 1.1618 -0.3562 21597TIP3 H221366 4.775 8.631 0.848 0.1420 -1.1463 0.0456 21598TIP3 OH221367 2.949 10.190 12.863 -0.6062 -0.3081 0.6558 21598TIP3 H121368 3.012 10.150 12.923 0.7219 0.6670 -0.0328 21598TIP3 H221369 2.993 10.268 12.830 -2.7282 1.1968 1.1881 21599TIP3 OH221370 11.199 8.133 0.504 0.7498 -0.8174 0.3409 21599TIP3 H121371 11.170 8.165 0.419 1.6718 1.5362 0.8323 21599TIP3 H221372 11.272 8.075 0.484 1.1605 -0.0429 -0.5006 21600TIP3 OH221373 9.871 0.123 9.147 0.4361 0.0269 0.2727 21600TIP3 H121374 9.792 0.084 9.184 1.5335 -0.5856 2.1128 21600TIP3 H221375 9.841 0.205 9.107 -1.4124 -1.1493 -0.9171 21601TIP3 OH221376 3.037 7.670 12.773 0.3983 0.0121 0.3257 21601TIP3 H121377 2.999 7.582 12.766 1.8423 -0.6145 -0.0239 21601TIP3 H221378 2.986 7.722 12.712 -0.2507 -0.6584 0.2715 21602TIP3 OH221379 7.719 9.315 9.429 -0.3579 0.0336 1.1011 21602TIP3 H121380 7.692 9.407 9.430 0.9036 0.4625 -0.1645 21602TIP3 H221381 7.748 9.300 9.339 -2.2284 -2.1489 0.7739 21603TIP3 OH221382 7.751 9.138 10.902 -0.7164 -0.4605 0.0258 21603TIP3 H121383 7.679 9.198 10.882 -1.2421 -1.3326 -0.7398 21603TIP3 H221384 7.825 9.173 10.854 -0.2264 1.2338 1.8947 21604TIP3 OH221385 3.785 7.634 11.872 0.2670 0.3189 0.0332 21604TIP3 H121386 3.705 7.630 11.924 -0.2665 0.8887 -0.7227 21604TIP3 H221387 3.824 7.547 11.880 -0.5090 -0.0109 0.2826 21605TIP3 OH221388 5.473 2.687 0.217 0.6441 -0.5534 -0.2240 21605TIP3 H121389 5.434 2.632 0.149 3.1724 -2.5622 -0.2336 21605TIP3 H221390 5.447 2.645 0.299 -1.0336 0.8993 0.0409 21606TIP3 OH221391 4.460 11.123 1.944 0.0796 -0.1529 0.2265 21606TIP3 H121392 4.382 11.111 1.891 0.8251 -0.1271 -0.9084 21606TIP3 H221393 4.500 11.203 1.911 0.6807 -0.2600 0.6738 21607TIP3 OH221394 6.314 4.554 13.500 -0.5862 -0.5641 -0.3395 21607TIP3 H121395 6.402 4.585 13.480 -0.8511 0.0076 -0.6328 21607TIP3 H221396 6.302 4.479 13.442 0.3232 -1.7061 0.8744 21608TIP3 OH221397 10.576 5.857 12.068 -0.0704 0.6551 0.1812 21608TIP3 H121398 10.502 5.839 12.126 0.2743 0.2126 0.4877 21608TIP3 H221399 10.640 5.789 12.089 1.2684 2.2016 1.3699 21609TIP3 OH221400 2.971 0.693 2.468 0.3464 0.0628 0.0790 21609TIP3 H121401 3.025 0.722 2.395 0.4809 -0.4038 -0.0061 21609TIP3 H221402 2.891 0.658 2.428 -0.0777 0.8591 0.2088 21610TIP3 OH221403 6.386 4.345 0.799 -0.2890 -0.6006 0.4244 21610TIP3 H121404 6.404 4.426 0.845 1.2806 -0.8034 0.2309 21610TIP3 H221405 6.335 4.293 0.860 -1.0027 0.3859 0.6804 21611TIP3 OH221406 5.858 2.142 1.803 0.0167 0.1082 0.0456 21611TIP3 H121407 5.840 2.225 1.758 -1.5541 -1.4532 -2.4831 21611TIP3 H221408 5.779 2.124 1.854 0.4321 0.2533 0.7461 21612TIP3 OH221409 7.147 11.507 2.539 0.1172 -0.0091 -0.2386 21612TIP3 H121410 7.146 11.540 2.629 -0.0020 2.0659 -0.9489 21612TIP3 H221411 7.222 11.447 2.537 0.2604 0.0864 1.1855 21613TIP3 OH221412 8.143 8.010 12.732 -0.1190 0.1778 -0.5225 21613TIP3 H121413 8.068 8.007 12.792 -0.2314 1.1532 -0.6026 21613TIP3 H221414 8.104 8.012 12.645 0.0386 -0.7970 -0.6249 21614TIP3 OH221415 5.698 9.655 10.444 -0.5876 -0.3231 0.1382 21614TIP3 H121416 5.647 9.719 10.395 -0.8237 0.0637 0.8735 21614TIP3 H221417 5.644 9.635 10.521 0.1246 -0.3242 0.6488 21615TIP3 OH221418 5.389 11.157 2.604 -0.4986 -0.4463 -0.8341 21615TIP3 H121419 5.393 11.246 2.639 0.6516 -0.6231 -0.4579 21615TIP3 H221420 5.410 11.101 2.679 0.9847 -0.8918 -1.5340 21616TIP3 OH221421 3.553 9.311 10.170 0.7304 -0.5455 0.0268 21616TIP3 H121422 3.647 9.330 10.172 0.7600 -0.6829 -0.0135 21616TIP3 H221423 3.547 9.217 10.188 0.5178 -0.3036 1.3282 21617TIP3 OH221424 5.980 4.182 12.152 -0.2418 0.0668 0.4951 21617TIP3 H121425 6.045 4.226 12.097 -0.3139 0.2066 0.5204 21617TIP3 H221426 6.030 4.120 12.204 -0.2934 -0.7968 -0.4426 21618TIP3 OH221427 4.324 9.245 13.012 -0.3223 -0.1017 -0.1559 21618TIP3 H121428 4.391 9.285 12.957 0.2279 -0.7997 -0.0147 21618TIP3 H221429 4.320 9.301 13.090 -0.3174 0.2662 -0.4164 21619TIP3 OH221430 1.255 4.640 10.678 0.0253 0.0933 0.4478 21619TIP3 H121431 1.328 4.606 10.729 -0.4467 -0.8994 0.4998 21619TIP3 H221432 1.224 4.565 10.628 1.5224 1.3826 -2.6778 21620TIP3 OH221433 8.690 10.850 10.903 -0.2273 0.5451 -0.2112 21620TIP3 H121434 8.716 10.775 10.849 0.0567 0.4573 0.0432 21620TIP3 H221435 8.646 10.811 10.978 2.1005 0.4573 1.1747 21621TIP3 OH221436 6.620 1.647 2.628 0.1858 0.0537 -0.3693 21621TIP3 H121437 6.668 1.663 2.547 -0.3625 -1.9222 -1.1470 21621TIP3 H221438 6.549 1.588 2.602 -0.8691 0.5250 1.2960 21622TIP3 OH221439 1.617 5.582 1.844 0.2663 -0.0731 0.4935 21622TIP3 H121440 1.594 5.674 1.833 -0.4370 -0.3273 -0.2697 21622TIP3 H221441 1.708 5.576 1.815 0.5232 0.4956 1.1661 21623TIP3 OH221442 3.099 5.604 4.217 0.5875 -0.4217 0.0517 21623TIP3 H121443 3.153 5.624 4.294 0.4219 -1.8254 0.5531 21623TIP3 H221444 3.159 5.560 4.157 0.3252 -0.7992 0.0624 21624TIP3 OH221445 5.407 10.508 11.893 -0.1022 0.1313 -0.0941 21624TIP3 H121446 5.348 10.546 11.828 0.5097 -0.6387 -1.1408 21624TIP3 H221447 5.421 10.578 11.957 0.0702 1.2675 -1.3288 21625TIP3 OH221448 9.514 6.181 2.872 -0.5372 0.3121 0.2052 21625TIP3 H121449 9.484 6.199 2.783 -2.2097 1.3722 0.9450 21625TIP3 H221450 9.608 6.162 2.862 -1.1878 -2.2958 -2.0898 21626TIP3 OH221451 5.280 6.972 0.728 0.2167 0.2187 0.3804 21626TIP3 H121452 5.368 6.942 0.753 0.0441 0.7872 1.7181 21626TIP3 H221453 5.253 6.911 0.659 1.8543 0.3267 -0.4156 21627TIP3 OH221454 1.147 11.356 1.345 0.3475 -0.0632 -0.1936 21627TIP3 H121455 1.179 11.436 1.303 1.0953 -1.3212 -2.1731 21627TIP3 H221456 1.083 11.386 1.409 1.3507 2.1756 -0.1598 21628TIP3 OH221457 2.436 9.992 9.323 -0.6966 0.5621 -0.1862 21628TIP3 H121458 2.444 10.085 9.301 -2.2108 0.8180 0.2401 21628TIP3 H221459 2.490 9.981 9.401 0.7851 0.7053 -1.1563 21629TIP3 OH221460 1.854 6.632 2.710 0.0519 -0.6413 0.5586 21629TIP3 H121461 1.918 6.702 2.696 0.7936 -1.7258 -2.1161 21629TIP3 H221462 1.774 6.664 2.669 0.5401 -1.4772 -1.1459 21630TIP3 OH221463 6.321 4.399 12.233 0.1699 0.1078 0.3689 21630TIP3 H121464 6.247 4.380 12.292 0.4780 0.6342 0.9287 21630TIP3 H221465 6.281 4.441 12.157 -0.0282 1.1677 1.0377 21631TIP3 OH221466 8.170 2.488 8.326 0.1145 0.3392 -0.6207 21631TIP3 H121467 8.242 2.547 8.306 -0.7322 1.0621 -1.6198 21631TIP3 H221468 8.196 2.404 8.289 -0.2794 1.0193 -2.5549 21632TIP3 OH221469 11.122 5.095 9.616 0.2838 0.5319 0.0009 21632TIP3 H121470 11.139 5.186 9.593 -0.3219 0.4583 -0.7554 21632TIP3 H221471 11.209 5.056 9.622 0.5992 1.3286 1.1302 21633TIP3 OH221472 11.234 3.565 3.332 -0.0067 -0.6214 -0.1703 21633TIP3 H121473 11.318 3.531 3.362 2.2645 1.5488 -3.3196 21633TIP3 H221474 11.239 3.659 3.349 -0.9410 -0.1880 -2.0302 21634TIP3 OH221475 5.505 3.597 9.442 -0.4692 -0.2119 0.1898 21634TIP3 H121476 5.577 3.583 9.504 0.2795 -0.0436 -0.6092 21634TIP3 H221477 5.470 3.509 9.427 -0.9987 -0.1889 1.2346 21635TIP3 OH221478 8.822 3.805 9.352 0.0795 -0.0181 0.5492 21635TIP3 H121479 8.808 3.828 9.444 3.2106 -0.3186 1.1847 21635TIP3 H221480 8.734 3.786 9.319 -1.3177 1.5378 3.0481 21636TIP3 OH221481 3.387 9.496 13.249 0.1136 -0.2661 -0.0738 21636TIP3 H121482 3.301 9.498 13.207 -1.1550 -6.5293 1.2334 21636TIP3 H221483 3.378 9.553 13.326 -3.3081 -1.4351 0.5556 21637TIP3 OH221484 5.244 8.272 11.293 -0.0315 -0.0254 0.4033 21637TIP3 H121485 5.157 8.258 11.331 -0.2300 -0.8896 -0.3339 21637TIP3 H221486 5.234 8.247 11.201 1.0941 -0.5051 0.3986 21638TIP3 OH221487 8.315 3.264 13.452 -0.3662 -0.3230 -0.1318 21638TIP3 H121488 8.396 3.295 13.491 -0.2636 -0.6022 -0.1221 21638TIP3 H221489 8.340 3.188 13.400 -0.4633 0.1966 -0.9544 21639TIP3 OH221490 9.097 6.878 12.173 0.0423 0.0921 -0.0146 21639TIP3 H121491 9.019 6.870 12.227 -0.1871 0.1986 -0.3210 21639TIP3 H221492 9.161 6.818 12.212 0.2292 0.8989 0.9671 21640TIP3 OH221493 2.648 10.007 0.177 0.2618 -0.4188 -0.0009 21640TIP3 H121494 2.619 10.060 0.103 -0.6837 -0.0490 0.6087 21640TIP3 H221495 2.571 10.001 0.234 0.9600 -0.6841 0.9510 21641TIP3 OH221496 5.161 1.751 2.290 0.0357 0.2084 -0.1404 21641TIP3 H121497 5.155 1.846 2.280 0.7403 0.3291 0.4328 21641TIP3 H221498 5.072 1.719 2.276 -0.4687 1.0778 0.9281 21642TIP3 OH221499 8.719 1.769 0.902 -0.6268 0.5910 0.0239 21642TIP3 H121500 8.684 1.681 0.915 -0.5570 -0.0815 -3.4582 21642TIP3 H221501 8.644 1.827 0.918 -1.6409 -0.3837 -1.0677 21643TIP3 OH221502 4.843 1.921 0.512 0.4176 -0.0209 -0.5986 21643TIP3 H121503 4.760 1.903 0.557 1.0712 0.5660 0.9307 21643TIP3 H221504 4.891 1.839 0.517 -0.1469 -0.4448 -1.7307 21644TIP3 OH221505 1.208 5.685 -0.008 -0.0014 -0.3357 -0.1910 21644TIP3 H121506 1.253 5.695 0.076 -0.7018 2.7415 -0.0473 21644TIP3 H221507 1.177 5.773 -0.029 -2.1072 -1.4902 -2.4523 21645TIP3 OH221508 3.083 10.049 11.813 -0.5561 -0.0662 0.4526 21645TIP3 H121509 3.034 10.123 11.849 -0.2057 0.3961 0.0080 21645TIP3 H221510 3.174 10.081 11.809 -0.7008 0.2407 -1.6233 21646TIP3 OH221511 7.705 11.361 9.081 -0.7934 -0.2841 0.4043 21646TIP3 H121512 7.677 11.339 9.170 1.8861 1.1121 1.7224 21646TIP3 H221513 7.800 11.355 9.084 -0.6382 -0.3091 -2.4406 21647TIP3 OH221514 8.417 6.684 9.872 -0.2219 0.7413 -0.1520 21647TIP3 H121515 8.462 6.604 9.846 -1.9770 -0.7414 1.0512 21647TIP3 H221516 8.433 6.691 9.966 0.9751 2.5589 -0.4671 21648TIP3 OH221517 3.431 2.220 1.298 -0.2063 0.0676 -0.4386 21648TIP3 H121518 3.337 2.218 1.281 -0.2360 -1.2010 -0.1889 21648TIP3 H221519 3.460 2.130 1.288 0.8715 0.3253 0.1457 21649TIP3 OH221520 2.341 11.356 1.779 0.3583 -0.0951 0.2622 21649TIP3 H121521 2.421 11.386 1.823 0.1222 -0.3430 0.8760 21649TIP3 H221522 2.371 11.293 1.714 0.5660 -1.3587 1.5221 21650TIP3 OH221523 1.510 8.953 2.233 0.4048 0.3243 0.9493 21650TIP3 H121524 1.466 8.999 2.160 0.0566 -0.5930 0.5716 21650TIP3 H221525 1.600 8.986 2.230 0.1037 1.1708 0.8411 21651TIP3 OH221526 6.234 0.500 12.187 0.7901 -0.5822 0.7185 21651TIP3 H121527 6.228 0.582 12.235 -0.6036 -0.5491 0.5238 21651TIP3 H221528 6.210 0.523 12.097 1.2312 -1.0479 0.4778 21652TIP3 OH221529 1.959 3.093 2.127 0.2617 -0.6310 0.6517 21652TIP3 H121530 1.868 3.070 2.110 -0.1041 0.8986 0.3688 21652TIP3 H221531 1.967 3.093 2.222 0.1290 -1.3382 0.6661 21653TIP3 OH221532 2.627 6.880 1.678 -0.4797 0.8211 0.4353 21653TIP3 H121533 2.570 6.915 1.610 -1.5085 2.0555 1.8627 21653TIP3 H221534 2.592 6.793 1.697 1.1536 -0.4975 -2.0579 21654TIP3 OH221535 5.463 2.278 13.390 0.4741 -0.3683 -0.1278 21654TIP3 H121536 5.383 2.257 13.343 -0.3724 1.2791 0.4946 21654TIP3 H221537 5.531 2.281 13.322 0.4757 -3.6539 -0.4268 21655TIP3 OH221538 9.884 6.076 3.969 0.6568 -0.2108 -0.6733 21655TIP3 H121539 9.914 6.078 3.878 -1.3890 -0.3413 -1.3961 21655TIP3 H221540 9.820 6.005 3.971 0.6438 -0.1787 0.8768 21656TIP3 OH221541 3.672 2.433 12.992 0.6137 -0.2139 0.0719 21656TIP3 H121542 3.763 2.448 12.965 0.2881 -0.6312 -1.3584 21656TIP3 H221543 3.670 2.456 13.084 1.0370 4.7189 -0.8882 21657TIP3 OH221544 2.309 6.321 11.212 0.5432 -0.2019 0.5122 21657TIP3 H121545 2.265 6.237 11.223 -1.0734 0.5209 -0.0547 21657TIP3 H221546 2.334 6.347 11.301 -2.2102 0.3552 1.2280 21658TIP3 OH221547 5.466 9.834 3.406 0.3562 -0.1384 0.3369 21658TIP3 H121548 5.479 9.764 3.341 0.0433 -0.3781 0.5286 21658TIP3 H221549 5.387 9.879 3.377 0.6227 0.2111 0.1495 21659TIP3 OH221550 10.712 10.584 11.455 -0.4462 0.2360 -0.2197 21659TIP3 H121551 10.664 10.602 11.374 -1.9443 -3.5623 -0.3729 21659TIP3 H221552 10.668 10.638 11.521 -0.9433 1.3673 -1.4331 21660TIP3 OH221553 11.133 11.405 1.783 -0.2040 -0.6516 -0.1346 21660TIP3 H121554 11.062 11.366 1.833 0.1082 0.9543 1.6813 21660TIP3 H221555 11.212 11.388 1.835 0.0410 1.5827 0.3264 21661TIP3 OH221556 9.419 7.730 0.138 -0.2947 0.2416 -0.3910 21661TIP3 H121557 9.403 7.643 0.103 -2.1939 0.8790 -1.2482 21661TIP3 H221558 9.332 7.771 0.141 -0.2336 0.5854 4.2314 21662TIP3 OH221559 0.897 7.232 1.959 0.0619 -0.6484 0.2691 21662TIP3 H121560 0.993 7.228 1.963 -0.0115 -2.2959 1.3355 21662TIP3 H221561 0.874 7.169 1.891 -0.2915 -1.0616 0.7648 21663TIP3 OH221562 11.166 7.264 1.568 0.4748 -0.1002 -0.7870 21663TIP3 H121563 11.214 7.314 1.502 -0.1875 1.4918 -0.1184 21663TIP3 H221564 11.144 7.328 1.635 1.6774 -1.7963 1.3342 21664TIP3 OH221565 3.972 6.811 11.155 -0.5769 0.0488 -0.1189 21664TIP3 H121566 4.001 6.747 11.220 0.0248 -1.0834 -1.4340 21664TIP3 H221567 4.053 6.840 11.113 -0.7770 2.1717 0.8360 21665TIP3 OH221568 1.228 4.784 4.126 0.2107 0.3743 0.1124 21665TIP3 H121569 1.177 4.723 4.073 -0.0631 0.9404 -0.2896 21665TIP3 H221570 1.316 4.783 4.088 1.2782 -2.4916 2.3190 21666TIP3 OH221571 4.037 7.488 13.504 0.7662 -0.2918 -0.1480 21666TIP3 H121572 3.983 7.552 13.550 2.2106 0.9205 -0.0888 21666TIP3 H221573 4.097 7.540 13.451 0.3353 -1.6221 -2.0720 21667TIP3 OH221574 7.336 1.689 2.035 0.2938 -0.3319 -0.0913 21667TIP3 H121575 7.246 1.694 2.069 0.3663 -0.0923 0.0603 21667TIP3 H221576 7.332 1.619 1.969 0.1100 -0.6662 0.2682 21668TIP3 OH221577 0.383 8.363 1.568 -0.6134 0.2539 0.6647 21668TIP3 H121578 0.432 8.415 1.504 1.6304 1.5596 3.2784 21668TIP3 H221579 0.292 8.374 1.542 0.1206 1.6555 -1.6248 21669TIP3 OH221580 10.743 8.360 12.309 -0.2123 0.0028 0.1678 21669TIP3 H121581 10.828 8.392 12.278 -0.4572 0.1161 -0.4077 21669TIP3 H221582 10.718 8.421 12.377 -0.1128 0.3266 -0.0849 21670TIP3 OH221583 3.611 7.732 2.339 -0.0345 0.3063 -0.6628 21670TIP3 H121584 3.522 7.705 2.317 -0.6450 0.3152 1.5454 21670TIP3 H221585 3.668 7.675 2.286 -1.2948 -3.4465 1.6241 21671TIP3 OH221586 0.370 11.530 9.344 -0.6307 0.7191 -0.4351 21671TIP3 H121587 0.422 11.487 9.276 0.8191 -1.6357 1.9796 21671TIP3 H221588 0.280 11.527 9.311 -0.0016 -0.4676 -2.1854 21672TIP3 OH221589 4.797 2.190 10.759 0.3575 0.6524 0.0154 21672TIP3 H121590 4.807 2.284 10.749 -1.1029 0.8666 0.3850 21672TIP3 H221591 4.882 2.154 10.733 1.0854 2.0855 0.3254 21673TIP3 OH221592 4.143 11.611 12.406 0.4855 -0.0419 -0.6488 21673TIP3 H121593 4.095 11.634 12.327 1.1245 -0.3106 -1.1246 21673TIP3 H221594 4.185 11.528 12.386 -1.7725 -1.7107 1.0357 21674TIP3 OH221595 2.054 5.428 3.200 -0.5503 -0.1171 -0.5858 21674TIP3 H121596 2.118 5.402 3.133 -1.8337 -0.9598 -1.5322 21674TIP3 H221597 2.063 5.523 3.206 2.9090 -0.3784 1.5394 21675TIP3 OH221598 0.773 10.473 11.425 -0.0331 0.2065 0.0805 21675TIP3 H121599 0.731 10.429 11.351 0.3035 -1.0653 0.6185 21675TIP3 H221600 0.701 10.495 11.484 -0.1420 -0.2326 0.1160 21676TIP3 OH221601 3.318 6.486 4.565 -0.4061 -0.0085 0.2964 21676TIP3 H121602 3.382 6.546 4.603 -1.4408 1.1411 0.2974 21676TIP3 H221603 3.362 6.401 4.564 1.0721 0.7240 0.3770 21677TIP3 OH221604 0.960 2.781 11.509 -0.5070 -0.2501 -0.0923 21677TIP3 H121605 0.906 2.796 11.432 -1.9512 1.5175 1.1900 21677TIP3 H221606 0.928 2.699 11.546 -0.1486 -0.8390 -1.0277 21678TIP3 OH221607 9.629 10.262 2.075 0.3565 0.4239 0.0220 21678TIP3 H121608 9.595 10.230 2.158 -1.0375 0.3344 -0.5413 21678TIP3 H221609 9.722 10.242 2.077 0.4484 0.8679 1.7487 21679TIP3 OH221610 3.574 10.575 10.293 -0.1464 0.5399 -0.5649 21679TIP3 H121611 3.585 10.670 10.290 -0.7993 0.6345 -0.0789 21679TIP3 H221612 3.520 10.554 10.217 -1.7909 0.8203 0.5007 21680TIP3 OH221613 5.227 2.030 2.329 0.1893 0.4118 -0.1569 21680TIP3 H121614 5.233 2.126 2.327 1.4164 0.3479 -1.2010 21680TIP3 H221615 5.206 2.010 2.420 3.4897 1.5692 1.0381 21681TIP3 OH221616 1.638 4.614 11.978 -0.0865 -0.1423 0.1359 21681TIP3 H121617 1.557 4.612 12.029 -0.8027 -0.5061 -0.9869 21681TIP3 H221618 1.610 4.603 11.888 1.2470 -0.5625 -0.2496 21682TIP3 OH221619 10.674 5.676 11.724 -0.2649 0.2629 0.1147 21682TIP3 H121620 10.685 5.627 11.642 -2.0397 1.5152 -0.9638 21682TIP3 H221621 10.650 5.609 11.789 -0.6719 -0.5503 -0.8429 21683TIP3 OH221622 6.661 10.601 9.391 0.1650 0.4507 0.0022 21683TIP3 H121623 6.584 10.577 9.442 -0.2616 -0.4391 -1.0183 21683TIP3 H221624 6.691 10.684 9.429 -2.3769 1.8155 -0.7450 21684TIP3 OH221625 3.764 6.023 12.077 -0.0671 -0.5089 -0.1354 21684TIP3 H121626 3.813 6.103 12.091 -0.6678 0.4675 -2.9382 21684TIP3 H221627 3.694 6.025 12.142 -0.8565 1.9565 -0.9768 21685TIP3 OH221628 8.210 9.505 12.476 -0.2374 -0.0066 0.2652 21685TIP3 H121629 8.280 9.441 12.464 -2.0737 -1.9674 -0.6792 21685TIP3 H221630 8.252 9.589 12.461 1.8895 -1.0940 -0.3675 21686TIP3 OH221631 5.843 1.151 11.550 -0.1555 -0.0122 0.1217 21686TIP3 H121632 5.829 1.150 11.645 -0.3659 -1.0816 0.0929 21686TIP3 H221633 5.849 1.243 11.528 0.2565 0.2459 1.2305 21687TIP3 OH221634 6.185 2.643 9.528 0.5833 0.4252 -0.5527 21687TIP3 H121635 6.103 2.691 9.520 1.0429 1.1013 -1.4651 21687TIP3 H221636 6.170 2.562 9.481 0.7416 0.9820 -1.5911 21688TIP3 OH221637 11.108 7.066 3.327 -0.2864 -0.1471 -0.2595 21688TIP3 H121638 11.161 7.084 3.405 1.5898 1.2875 -1.7797 21688TIP3 H221639 11.136 6.979 3.299 -0.3553 -0.3147 0.1810 21689TIP3 OH221640 2.779 4.675 13.237 0.4092 0.4294 0.6334 21689TIP3 H121641 2.690 4.656 13.207 0.3799 1.9010 -0.2853 21689TIP3 H221642 2.767 4.715 13.323 -0.1429 3.6632 -0.7927 21690TIP3 OH221643 4.436 5.779 10.515 -0.0378 -0.0492 0.1139 21690TIP3 H121644 4.418 5.850 10.578 1.4454 1.5745 -1.1921 21690TIP3 H221645 4.362 5.781 10.455 -0.3052 -0.0253 0.4401 21691TIP3 OH221646 3.302 2.216 3.548 -0.0592 -0.1521 -0.6604 21691TIP3 H121647 3.342 2.244 3.630 1.4473 -0.7699 -1.1468 21691TIP3 H221648 3.230 2.159 3.575 -0.1856 0.4122 0.2403 21692TIP3 OH221649 7.278 4.935 3.109 0.1913 -0.8447 0.5564 21692TIP3 H121650 7.209 4.883 3.151 -1.3289 0.5163 -0.1612 21692TIP3 H221651 7.281 5.016 3.160 2.0414 -1.2726 1.2243 21693TIP3 OH221652 4.467 5.286 10.586 0.1677 -0.1499 0.4301 21693TIP3 H121653 4.402 5.216 10.592 -0.0666 0.1136 1.1422 21693TIP3 H221654 4.457 5.334 10.669 0.2403 0.7943 -0.0965 21694TIP3 OH221655 2.398 5.512 11.038 -0.6580 -0.5104 -0.3386 21694TIP3 H121656 2.480 5.562 11.043 0.0967 -1.2582 -3.2419 21694TIP3 H221657 2.330 5.575 11.062 0.6985 -0.0106 2.6837 21695TIP3 OH221658 5.746 0.008 3.492 -0.7267 0.1939 0.2983 21695TIP3 H121659 5.769 -0.012 3.582 2.3632 -0.9155 -0.6000 21695TIP3 H221660 5.794 0.089 3.473 1.5890 -1.4093 -1.2441 21696TIP3 OH221661 5.006 5.543 5.070 0.3027 -0.3736 0.5406 21696TIP3 H121662 4.943 5.471 5.069 1.7037 -1.6756 -1.5439 21696TIP3 H221663 4.971 5.607 5.009 -1.2851 1.1711 2.8847 21697TIP3 OH221664 5.139 2.393 2.893 0.1071 0.1788 -0.3331 21697TIP3 H121665 5.217 2.343 2.916 -0.5537 -0.1563 1.2994 21697TIP3 H221666 5.127 2.377 2.799 0.9607 -1.2288 -0.2260 21698TIP3 OH221667 5.195 6.839 0.487 0.7629 -1.0369 0.3600 21698TIP3 H121668 5.233 6.925 0.472 0.8157 -1.0906 0.1736 21698TIP3 H221669 5.105 6.856 0.515 0.2161 -0.9520 -1.3457 21699TIP3 OH221670 9.068 0.649 10.953 0.3600 -0.0489 0.1572 21699TIP3 H121671 9.021 0.616 10.876 0.9092 -1.6491 0.4680 21699TIP3 H221672 9.115 0.726 10.921 -0.7886 0.3380 -0.6710 21700TIP3 OH221673 1.119 8.881 12.521 -0.3405 -0.4423 0.8508 21700TIP3 H121674 1.031 8.882 12.482 0.2624 1.9190 -0.6338 21700TIP3 H221675 1.112 8.938 12.597 -0.0036 0.0682 0.5012 21701TIP3 OH221676 8.839 1.014 3.476 0.2913 0.1189 -0.2771 21701TIP3 H121677 8.777 1.086 3.481 -0.6975 -0.7052 -0.4067 21701TIP3 H221678 8.815 0.957 3.549 0.9713 -0.1571 -0.2654 21702TIP3 OH221679 6.905 5.333 2.837 -0.2328 0.3079 -0.2093 21702TIP3 H121680 6.866 5.407 2.791 1.9068 0.6063 -1.7312 21702TIP3 H221681 6.880 5.257 2.786 -1.9760 -0.0031 1.0429 21703TIP3 OH221682 8.877 0.250 2.346 0.1209 -0.6797 -0.0704 21703TIP3 H121683 8.784 0.264 2.360 0.1523 -1.1415 0.6113 21703TIP3 H221684 8.902 0.317 2.282 -0.3633 0.3881 0.8351 21704TIP3 OH221685 6.105 7.718 10.778 0.2883 -0.2808 -0.1729 21704TIP3 H121686 6.033 7.729 10.716 -1.7713 -2.1597 1.6872 21704TIP3 H221687 6.174 7.675 10.727 -1.0616 -1.1505 -1.3344 21705TIP3 OH221688 3.798 7.824 3.409 0.6189 0.0404 0.4697 21705TIP3 H121689 3.836 7.907 3.378 -0.8924 0.6415 0.0933 21705TIP3 H221690 3.707 7.847 3.430 0.1318 -1.5695 0.2077 21706TIP3 OH221691 4.786 10.591 0.465 -0.6017 0.2379 -0.0735 21706TIP3 H121692 4.853 10.532 0.430 -0.1379 0.2652 0.7274 21706TIP3 H221693 4.704 10.559 0.428 -0.0604 0.7949 -1.8547 21707TIP3 OH221694 4.656 8.518 3.593 -0.0082 0.4940 0.2917 21707TIP3 H121695 4.656 8.613 3.610 -0.3974 0.2547 1.8468 21707TIP3 H221696 4.583 8.485 3.646 -0.3637 -0.5953 -0.8319 21708TIP3 OH221697 9.994 8.106 0.130 -0.5900 0.3064 0.3595 21708TIP3 H121698 10.083 8.105 0.096 -0.9755 0.2030 -0.6933 21708TIP3 H221699 9.954 8.027 0.094 -1.1472 0.4109 0.7285 21709TIP3 OH221700 7.330 10.048 2.943 -0.1926 -0.7870 0.4718 21709TIP3 H121701 7.310 10.076 3.033 2.1219 0.0172 0.8295 21709TIP3 H221702 7.313 9.954 2.943 -1.2259 -0.6277 1.4337 21710TIP3 OH221703 7.511 6.070 2.330 -0.3671 0.0931 0.5465 21710TIP3 H121704 7.503 6.096 2.422 1.9493 0.7453 0.6280 21710TIP3 H221705 7.572 6.133 2.292 -0.9257 -0.4272 -1.3621 21711TIP3 OH221706 2.846 11.403 3.457 0.5109 0.7016 -0.4025 21711TIP3 H121707 2.776 11.366 3.512 1.5478 1.4861 1.5230 21711TIP3 H221708 2.808 11.404 3.369 -0.4722 -2.5900 -0.1613 21712TIP3 OH221709 2.933 5.475 10.418 0.5371 0.3254 0.3392 21712TIP3 H121710 2.885 5.558 10.411 0.3421 0.2134 0.3305 21712TIP3 H221711 2.972 5.477 10.505 -2.0612 -0.9297 1.6721 21713TIP3 OH221712 5.679 2.216 11.290 -0.1788 -0.2326 0.3498 21713TIP3 H121713 5.626 2.145 11.254 -0.6727 0.4879 -0.3729 21713TIP3 H221714 5.715 2.180 11.371 0.7243 -1.7921 -0.6967 21714TIP3 OH221715 11.557 7.255 11.100 -0.1181 -0.9500 -0.2063 21714TIP3 H121716 11.635 7.285 11.053 -0.6206 -0.6049 -0.8361 21714TIP3 H221717 11.588 7.182 11.153 0.3648 -1.6979 -1.4796 21715TIP3 OH221718 0.268 10.334 2.249 0.3093 -0.4817 -0.1517 21715TIP3 H121719 0.288 10.299 2.163 -0.8644 -0.9704 -0.2485 21715TIP3 H221720 0.172 10.334 2.253 0.3467 -0.3739 1.1114 21716TIP3 OH221721 8.794 4.049 12.062 0.0249 0.2875 -0.1314 21716TIP3 H121722 8.747 4.121 12.019 -1.3106 0.9299 2.2415 21716TIP3 H221723 8.743 4.031 12.141 2.1272 -1.1056 0.9895 21717TIP3 OH221724 8.545 11.591 12.813 -0.1063 -0.1652 0.3915 21717TIP3 H121725 8.613 11.549 12.760 0.0482 0.2521 0.2581 21717TIP3 H221726 8.496 11.518 12.851 -0.7401 -0.4789 -0.9815 21718TIP3 OH221727 6.540 5.099 11.008 0.3624 -0.0838 -0.0937 21718TIP3 H121728 6.556 5.062 11.095 1.8396 -1.5465 -0.9261 21718TIP3 H221729 6.514 5.190 11.025 -0.7531 -0.7139 1.9180 21719TIP3 OH221730 4.000 4.335 4.831 -0.4719 -0.0417 -0.8296 21719TIP3 H121731 3.985 4.258 4.886 1.6216 0.3606 0.3980 21719TIP3 H221732 3.990 4.409 4.890 3.5414 0.3538 -0.3750 21720TIP3 OH221733 7.864 7.652 9.577 0.2735 0.3658 0.5622 21720TIP3 H121734 7.900 7.718 9.636 -1.1666 2.4447 -0.7465 21720TIP3 H221735 7.886 7.684 9.490 -1.8291 -0.0260 -0.1577 21721TIP3 OH221736 7.874 9.006 1.030 0.2414 -0.1445 0.7148 21721TIP3 H121737 7.879 9.092 0.990 -0.5550 0.0251 0.9554 21721TIP3 H221738 7.918 9.015 1.114 0.6259 -0.1132 0.5084 21722TIP3 OH221739 4.516 10.415 10.467 0.5413 -0.3392 0.4458 21722TIP3 H121740 4.569 10.494 10.464 -0.2067 0.1763 0.4227 21722TIP3 H221741 4.575 10.348 10.501 0.7986 0.5647 1.8727 21723TIP3 OH221742 8.701 10.243 11.961 -0.3131 0.1148 0.2265 21723TIP3 H121743 8.793 10.220 11.952 0.1682 1.6970 0.7812 21723TIP3 H221744 8.679 10.290 11.880 0.1510 2.0547 1.1500 21724TIP3 OH221745 8.927 10.633 3.363 0.2201 0.4451 0.0545 21724TIP3 H121746 8.861 10.568 3.344 0.1212 0.2907 0.8764 21724TIP3 H221747 9.001 10.611 3.306 0.3478 -0.6413 0.6163 21725TIP3 OH221748 9.199 8.948 0.352 0.1740 -0.1938 -0.3420 21725TIP3 H121749 9.260 8.921 0.283 1.5887 0.3701 0.6253 21725TIP3 H221750 9.256 8.982 0.421 -1.1673 -1.1309 1.2809 21726TIP3 OH221751 2.687 9.716 0.226 -0.1158 -0.0417 0.1891 21726TIP3 H121752 2.760 9.690 0.171 0.3853 -1.8857 1.6244 21726TIP3 H221753 2.621 9.750 0.165 1.1435 -0.2146 -1.3169 21727TIP3 OH221754 10.620 1.698 12.045 0.3253 0.9800 0.1566 21727TIP3 H121755 10.595 1.786 12.075 0.1892 0.8720 0.3598 21727TIP3 H221756 10.541 1.646 12.058 0.4569 0.7894 0.1862 21728TIP3 OH221757 4.542 7.393 0.655 -0.5498 0.6930 -0.4487 21728TIP3 H121758 4.523 7.422 0.566 -2.3075 1.8684 0.2560 21728TIP3 H221759 4.466 7.420 0.706 -0.3182 -1.4154 1.1266 21729TIP3 OH221760 9.338 7.633 10.597 0.1220 0.7985 0.7021 21729TIP3 H121761 9.271 7.567 10.616 -0.0789 0.5338 -0.8257 21729TIP3 H221762 9.419 7.594 10.629 0.1693 -0.6553 -1.0443 21730TIP3 OH221763 3.518 5.735 2.474 -0.1463 0.1028 -0.9367 21730TIP3 H121764 3.544 5.781 2.554 0.0583 -1.1122 -0.2630 21730TIP3 H221765 3.485 5.650 2.506 -0.9297 -0.0448 -2.0819 21731TIP3 OH221766 11.499 5.601 10.525 -0.6689 -0.5776 -0.7172 21731TIP3 H121767 11.450 5.667 10.574 -1.5346 -1.0773 -0.8749 21731TIP3 H221768 11.579 5.588 10.575 -0.3087 0.8376 -0.8751 21732TIP3 OH221769 4.078 3.297 1.061 -0.0830 0.5036 0.7673 21732TIP3 H121770 4.151 3.342 1.019 0.4299 0.7233 1.8643 21732TIP3 H221771 4.000 3.336 1.021 0.3683 -0.0374 -0.7397 21733TIP3 OH221772 11.320 10.272 0.737 0.1031 0.5146 0.1796 21733TIP3 H121773 11.225 10.283 0.738 -0.3025 -2.2812 0.8369 21733TIP3 H221774 11.348 10.314 0.656 -1.9201 -0.0169 -0.8604 21734TIP3 OH221775 1.412 3.883 13.426 -1.0222 0.2575 -0.2924 21734TIP3 H121776 1.498 3.919 13.449 -2.1756 3.1774 -0.2136 21734TIP3 H221777 1.373 3.858 13.510 -0.8666 0.4290 -0.1678 21735TIP3 OH221778 8.460 8.354 2.217 0.0841 -0.5685 0.4139 21735TIP3 H121779 8.541 8.305 2.233 0.5583 0.1260 0.1949 21735TIP3 H221780 8.489 8.436 2.177 -0.6608 0.0729 1.1442 21736TIP3 OH221781 4.636 0.190 3.661 -0.0732 -0.0665 -0.1796 21736TIP3 H121782 4.572 0.120 3.672 0.4909 -1.2604 -3.4921 21736TIP3 H221783 4.583 0.269 3.650 -0.8432 -0.5411 0.0449 21737TIP3 OH221784 7.671 2.255 3.413 0.0023 -0.4579 -0.0393 21737TIP3 H121785 7.668 2.295 3.500 2.7026 -0.1641 -0.0173 21737TIP3 H221786 7.652 2.327 3.353 -0.7787 -0.4265 0.2311 21738TIP3 OH221787 4.574 -0.036 13.509 0.4465 -0.2633 0.0476 21738TIP3 H121788 4.512 0.037 13.505 1.2106 0.3596 -0.5760 21738TIP3 H221789 4.659 0.004 13.493 0.7190 -1.5042 -1.8478 21739TIP3 OH221790 7.944 5.374 12.126 0.6227 0.0167 0.5566 21739TIP3 H121791 7.983 5.305 12.072 0.3951 -0.8791 1.4961 21739TIP3 H221792 7.959 5.454 12.077 0.5480 -0.7445 -0.7569 21740TIP3 OH221793 11.000 7.382 0.828 -0.0107 0.2596 0.5400 21740TIP3 H121794 10.944 7.347 0.898 1.5424 0.1592 1.8085 21740TIP3 H221795 11.047 7.455 0.870 1.9536 -0.6638 0.0429 21741TIP3 OH221796 10.340 5.041 12.231 0.1549 -0.0737 -0.3536 21741TIP3 H121797 10.349 4.990 12.312 0.8150 -1.3928 -1.2223 21741TIP3 H221798 10.254 5.017 12.197 -0.6869 1.4662 0.5720 21742TIP3 OH221799 7.793 8.787 4.002 -0.0661 0.1974 0.0800 21742TIP3 H121800 7.701 8.802 3.982 -0.2398 -0.5227 0.3112 21742TIP3 H221801 7.838 8.800 3.918 -0.6199 -1.4149 -0.4970 21743TIP3 OH221802 2.863 1.589 12.685 0.6100 -0.6103 -0.1101 21743TIP3 H121803 2.902 1.676 12.675 0.6051 -0.5722 0.1905 21743TIP3 H221804 2.785 1.605 12.738 -0.0071 -0.6298 -0.9853 21744TIP3 OH221805 2.304 11.092 0.463 0.4587 -0.1718 0.1839 21744TIP3 H121806 2.313 11.118 0.372 -0.2530 0.4658 0.2903 21744TIP3 H221807 2.327 11.171 0.513 0.6945 -0.4695 0.5590 21745TIP3 OH221808 10.456 7.967 3.930 0.7166 0.1737 0.4675 21745TIP3 H121809 10.455 7.992 3.838 -2.7624 1.7634 0.7676 21745TIP3 H221810 10.479 8.048 3.976 -0.1688 0.1131 1.0500 21746TIP3 OH221811 4.348 4.074 11.871 0.4802 -0.0622 0.1998 21746TIP3 H121812 4.322 4.001 11.815 0.1459 1.6495 -2.0367 21746TIP3 H221813 4.374 4.033 11.953 0.2049 -2.6650 -0.8988 21747TIP3 OH221814 7.825 10.068 0.534 0.4398 0.0236 -0.0546 21747TIP3 H121815 7.892 10.008 0.502 0.0025 -0.7189 0.4093 21747TIP3 H221816 7.776 10.018 0.599 -0.4783 0.6013 -0.2802 21748TIP3 OH221817 9.507 6.418 0.696 0.4030 -0.1212 -0.2616 21748TIP3 H121818 9.434 6.358 0.684 0.3387 -0.1375 0.2041 21748TIP3 H221819 9.568 6.395 0.626 -0.2435 0.2072 -0.9416 21749TIP3 OH221820 1.664 5.371 11.097 0.4604 -0.0850 0.3349 21749TIP3 H121821 1.686 5.325 11.178 1.6413 0.9630 0.6279 21749TIP3 H221822 1.742 5.422 11.076 -0.4577 1.0219 -0.5073 21750TIP3 OH221823 8.786 7.424 9.746 -0.0655 -0.0160 -0.3350 21750TIP3 H121824 8.850 7.404 9.815 -0.2554 1.2735 0.2305 21750TIP3 H221825 8.803 7.357 9.679 1.7333 0.1486 -0.1072 21751TIP3 OH221826 10.072 2.899 10.570 -0.2044 -0.1015 0.1404 21751TIP3 H121827 10.007 2.829 10.582 -0.5277 -0.1941 -1.7542 21751TIP3 H221828 10.022 2.980 10.576 -0.2376 -0.1168 0.0732 21752TIP3 OH221829 10.917 6.211 3.300 0.4678 0.1758 1.2398 21752TIP3 H121830 10.929 6.136 3.358 -0.5287 1.4184 3.1437 21752TIP3 H221831 10.831 6.247 3.324 -0.8946 -0.3017 -2.3057 21753TIP3 OH221832 9.920 11.245 2.968 -0.4820 -0.4233 -0.4724 21753TIP3 H121833 9.880 11.310 3.026 -2.6649 -0.8982 -1.3579 21753TIP3 H221834 9.851 11.220 2.908 0.9226 -2.0008 -1.5402 21754TIP3 OH221835 3.982 3.233 13.033 0.0081 0.4038 -0.5481 21754TIP3 H121836 4.044 3.161 13.048 0.0641 0.8778 1.7487 21754TIP3 H221837 3.896 3.190 13.029 0.2354 -0.0041 -1.5265 21755TIP3 OH221838 11.540 6.112 12.836 0.4897 -0.0593 0.0549 21755TIP3 H121839 11.523 6.123 12.742 -0.5458 2.0756 0.4439 21755TIP3 H221840 11.486 6.178 12.879 2.4340 0.3658 2.0468 21756TIP3 OH221841 10.676 5.912 2.227 0.0346 0.0480 0.2419 21756TIP3 H121842 10.649 5.820 2.233 -0.0787 -0.0220 -0.9415 21756TIP3 H221843 10.772 5.908 2.217 0.6492 0.2893 4.3269 21757TIP3 OH221844 5.767 1.270 1.020 0.3931 -0.2642 0.2550 21757TIP3 H121845 5.675 1.246 1.011 0.4457 0.0445 -1.2226 21757TIP3 H221846 5.766 1.353 1.067 0.0881 -1.6431 2.8732 21758TIP3 OH221847 9.361 3.360 3.980 0.0774 -0.1215 -0.1174 21758TIP3 H121848 9.349 3.417 4.056 0.5691 0.5944 -0.5636 21758TIP3 H221849 9.299 3.393 3.915 0.7016 0.2179 -0.5484 21759TIP3 OH221850 9.411 4.583 0.152 -0.3778 -0.5774 0.0871 21759TIP3 H121851 9.439 4.492 0.156 -0.8397 -0.7667 -0.6981 21759TIP3 H221852 9.491 4.631 0.130 -0.3440 -0.9365 -0.6287 21760TIP3 OH221853 6.431 7.074 10.929 0.6466 -0.0694 -0.6688 21760TIP3 H121854 6.462 7.138 10.865 1.3708 1.8538 1.4617 21760TIP3 H221855 6.361 7.120 10.976 1.1225 -0.8451 0.8580 21761TIP3 OH221856 6.374 5.072 10.114 0.2454 -0.2579 -0.2359 21761TIP3 H121857 6.349 5.144 10.173 0.9085 0.2797 -0.5951 21761TIP3 H221858 6.464 5.092 10.090 0.1295 -0.7158 -1.0818 21762TIP3 OH221859 8.782 10.822 10.568 0.1470 -0.3579 -0.0312 21762TIP3 H121860 8.785 10.761 10.495 1.0668 -2.5168 1.7185 21762TIP3 H221861 8.723 10.781 10.632 -0.6551 1.4760 0.4851 21763TIP3 OH221862 11.525 7.705 10.884 -0.1875 -0.3562 -0.4600 21763TIP3 H121863 11.463 7.774 10.861 -1.6678 -2.4828 -3.5123 21763TIP3 H221864 11.476 7.647 10.943 -0.0833 -0.5195 -0.5329 21764TIP3 OH221865 5.643 1.709 1.380 -0.4851 0.0068 -0.1611 21764TIP3 H121866 5.648 1.779 1.315 0.9076 0.8171 0.7435 21764TIP3 H221867 5.555 1.674 1.372 -0.2599 -0.1303 -2.6580 21765TIP3 OH221868 8.714 4.142 12.967 -0.1266 -0.3122 -0.1043 21765TIP3 H121869 8.767 4.076 13.012 0.3123 0.7538 1.0244 21765TIP3 H221870 8.626 4.131 13.003 -0.3303 -1.0407 -0.8002 21766TIP3 OH221871 7.731 4.330 1.635 -0.0734 -0.4218 -0.5591 21766TIP3 H121872 7.733 4.259 1.571 -0.4194 -0.5208 -0.4619 21766TIP3 H221873 7.817 4.371 1.628 -0.6416 0.5466 -2.1805 21767TIP3 OH221874 1.835 9.953 4.101 0.2746 0.6063 0.6267 21767TIP3 H121875 1.907 9.901 4.137 0.2098 -0.2906 -0.4883 21767TIP3 H221876 1.817 9.913 4.016 -1.7981 0.5817 1.0450 21768TIP3 OH221877 6.954 11.027 0.618 -0.2117 -0.1755 -0.5006 21768TIP3 H121878 6.955 11.079 0.698 3.0288 -0.8038 0.0019 21768TIP3 H221879 6.900 10.951 0.640 -0.5377 0.3428 0.5783 21769TIP3 OH221880 3.612 3.585 1.064 0.2991 0.5225 -0.6842 21769TIP3 H121881 3.704 3.559 1.065 0.0027 -0.6988 -2.1969 21769TIP3 H221882 3.565 3.508 1.031 -1.1474 1.4857 -0.9777 21770TIP3 OH221883 2.649 2.380 4.395 -0.3829 -0.2623 -0.3237 21770TIP3 H121884 2.670 2.301 4.344 -1.7451 -1.1183 0.3636 21770TIP3 H221885 2.579 2.422 4.345 -0.4803 -0.1299 -0.0749 21771TIP3 OH221886 3.373 1.709 0.541 -0.7185 0.1286 0.5023 21771TIP3 H121887 3.288 1.676 0.510 0.2962 -1.0305 -1.2169 21771TIP3 H221888 3.409 1.758 0.467 -0.2026 1.2909 1.4845 21772TIP3 OH221889 2.900 4.656 3.308 -0.5585 -0.0250 0.0552 21772TIP3 H121890 2.830 4.696 3.258 -0.6541 -0.3775 -0.0988 21772TIP3 H221891 2.973 4.646 3.246 -0.1937 0.7953 0.3412 21773TIP3 OH221892 1.035 3.443 2.123 -0.3407 -0.2232 0.1047 21773TIP3 H121893 1.057 3.361 2.168 3.3203 0.7455 0.3933 21773TIP3 H221894 1.009 3.416 2.035 0.7618 -1.7204 0.1958 21774TIP3 OH221895 4.051 4.569 4.664 0.2877 -0.1848 -0.1052 21774TIP3 H121896 4.014 4.487 4.697 -0.4694 0.6295 1.1677 21774TIP3 H221897 3.995 4.592 4.590 -0.8383 0.2354 0.8454 21775TIP3 OH221898 11.002 11.605 10.876 0.0784 -0.8352 -0.0811 21775TIP3 H121899 10.961 11.596 10.790 -0.2847 -1.2905 0.1332 21775TIP3 H221900 11.092 11.631 10.857 -0.4769 0.8383 -0.5414 21776TIP3 OH221901 0.796 3.355 1.115 0.2589 -0.3508 -0.0634 21776TIP3 H121902 0.820 3.304 1.192 -4.3467 -1.6588 0.8172 21776TIP3 H221903 0.838 3.310 1.041 -0.2332 -2.8975 1.1216 21777TIP3 OH221904 3.945 0.070 0.034 -0.1879 -0.4046 -0.5408 21777TIP3 H121905 3.850 0.085 0.035 -0.3578 -1.4045 -0.2607 21777TIP3 H221906 3.971 0.079 0.126 -0.0635 -0.4279 -0.5740 21778TIP3 OH221907 2.096 6.008 4.281 0.2982 -0.3720 0.3991 21778TIP3 H121908 2.125 5.921 4.309 1.7214 -0.8484 -2.2330 21778TIP3 H221909 2.027 5.991 4.217 -1.9675 0.6268 2.4392 21779TIP3 OH221910 3.947 6.270 12.957 0.3859 -0.1652 0.6715 21779TIP3 H121911 3.984 6.349 12.997 1.8566 -0.5622 0.1560 21779TIP3 H221912 3.945 6.290 12.863 1.8165 -1.1306 0.4114 21780TIP3 OH221913 8.945 7.377 9.260 -0.2765 0.2495 0.2774 21780TIP3 H121914 8.884 7.378 9.186 0.7426 -0.8389 -0.6224 21780TIP3 H221915 8.998 7.456 9.248 -0.1973 0.1430 -0.1080 21781TIP3 OH221916 2.956 10.391 0.393 -0.5973 0.2197 -0.5143 21781TIP3 H121917 2.977 10.304 0.360 0.5941 1.2943 -2.8928 21781TIP3 H221918 2.965 10.384 0.488 -2.3454 -2.6470 -0.4470 21782TIP3 OH221919 2.422 8.941 13.131 0.0487 0.7006 -1.2161 21782TIP3 H121920 2.403 9.027 13.093 0.7954 1.6937 0.5122 21782TIP3 H221921 2.400 8.878 13.062 -2.5921 2.1212 -1.7785 21783TIP3 OH221922 6.238 8.145 10.283 0.3574 0.3205 0.3702 21783TIP3 H121923 6.182 8.086 10.233 1.8509 0.1926 -1.2738 21783TIP3 H221924 6.179 8.190 10.343 -1.2277 -0.9263 -0.1963 21784TIP3 OH221925 9.687 5.183 10.949 0.0383 -0.8350 0.3438 21784TIP3 H121926 9.701 5.278 10.949 -0.6795 -0.7182 1.2628 21784TIP3 H221927 9.771 5.146 10.975 0.4411 -0.4727 -0.4284 21785TIP3 OH221928 7.200 0.415 12.458 0.7858 0.2090 0.3686 21785TIP3 H121929 7.162 0.391 12.373 -1.4523 1.1933 1.0258 21785TIP3 H221930 7.277 0.358 12.466 -1.0245 -2.6191 -0.6620 21786TIP3 OH221931 7.039 11.347 0.208 0.0996 0.6763 0.3500 21786TIP3 H121932 7.058 11.410 0.140 -0.4735 -0.3729 -0.8343 21786TIP3 H221933 7.001 11.272 0.162 1.0333 -0.6622 1.6547 21787TIP3 OH221934 4.453 0.812 3.831 -0.2813 0.5354 0.0743 21787TIP3 H121935 4.514 0.880 3.862 -0.5515 1.3788 -1.1616 21787TIP3 H221936 4.403 0.787 3.909 0.1405 1.4218 0.6468 21788TIP3 OH221937 1.545 5.404 13.181 -0.1774 -0.0368 -0.3054 21788TIP3 H121938 1.498 5.483 13.154 -0.8222 0.4457 2.0728 21788TIP3 H221939 1.638 5.429 13.177 -0.3157 0.4392 -0.6914 21789TIP3 OH221940 4.771 2.799 10.246 -0.2145 0.2758 -0.3455 21789TIP3 H121941 4.856 2.756 10.254 -0.4289 -0.2215 -0.6555 21789TIP3 H221942 4.783 2.885 10.284 0.2566 -0.0277 0.1928 21790TIP3 OH221943 10.717 8.443 0.200 -0.5478 -0.2488 0.0442 21790TIP3 H121944 10.798 8.491 0.219 0.3427 -0.8749 -1.8942 21790TIP3 H221945 10.668 8.500 0.141 -0.6483 -0.6749 -0.2874 21791TIP3 OH221946 8.211 8.516 11.981 -0.5607 0.4671 -0.1380 21791TIP3 H121947 8.198 8.451 12.050 -0.0015 -0.8607 -1.2462 21791TIP3 H221948 8.306 8.527 11.977 -0.5686 0.2651 -0.9298 21792TIP3 OH221949 9.133 2.815 10.332 0.7133 0.0644 0.2834 21792TIP3 H121950 9.150 2.821 10.426 1.2096 1.0128 0.1413 21792TIP3 H221951 9.077 2.738 10.323 -2.2006 1.8320 1.7515 21793TIP3 OH221952 3.307 5.753 5.266 0.1322 0.3909 0.1252 21793TIP3 H121953 3.231 5.766 5.322 -0.4819 0.2399 -0.6515 21793TIP3 H221954 3.368 5.822 5.292 -0.8538 1.4313 -0.2181 21794TIP3 OH221955 0.305 10.059 2.804 -0.2250 -0.0501 0.4433 21794TIP3 H121956 0.307 9.975 2.758 -0.5389 0.2280 -0.0917 21794TIP3 H221957 0.297 10.035 2.897 0.1451 -0.6136 0.3351 21795TIP3 OH221958 2.692 10.686 1.280 -0.4663 0.0834 -0.3376 21795TIP3 H121959 2.640 10.636 1.217 -0.3988 -0.4684 0.0329 21795TIP3 H221960 2.717 10.765 1.233 -0.2052 -0.4315 -1.0971 21796TIP3 OH221961 8.876 4.839 1.057 0.1157 0.1312 -0.7239 21796TIP3 H121962 8.950 4.879 1.010 0.9842 0.5249 0.9089 21796TIP3 H221963 8.914 4.804 1.137 -1.6722 1.7037 0.9347 21797TIP3 OH221964 0.605 7.529 0.475 0.3457 -0.2639 -0.3101 21797TIP3 H121965 0.675 7.546 0.538 1.2105 1.1231 -1.5612 21797TIP3 H221966 0.620 7.438 0.447 0.7775 -0.4451 0.4736 21798TIP3 OH221967 9.936 10.101 12.809 -0.6335 0.6505 -0.4278 21798TIP3 H121968 9.900 10.154 12.880 -0.9200 1.1788 -0.9577 21798TIP3 H221969 10.030 10.118 12.812 -0.6183 0.5169 -0.0570 21799TIP3 OH221970 0.567 8.895 2.030 -0.2264 0.4363 -0.1472 21799TIP3 H121971 0.543 8.814 1.986 2.0201 0.3121 -1.2802 21799TIP3 H221972 0.663 8.895 2.030 -0.1481 3.0991 -0.2323 21800TIP3 OH221973 8.166 7.669 12.528 -0.4522 -0.3242 0.0916 21800TIP3 H121974 8.217 7.621 12.594 1.1768 -0.1318 -0.9552 21800TIP3 H221975 8.213 7.752 12.518 0.1702 -0.8734 -2.2310 21801TIP3 OH221976 9.363 7.001 10.022 -0.1580 0.5319 0.5016 21801TIP3 H121977 9.396 6.912 10.035 -0.1811 0.3505 -0.6419 21801TIP3 H221978 9.351 7.035 10.111 1.7460 0.1082 0.9565 21802TIP3 OH221979 7.323 1.117 10.994 -0.0659 -0.0682 -0.7304 21802TIP3 H121980 7.266 1.192 10.980 0.5727 0.4312 -0.7183 21802TIP3 H221981 7.288 1.075 11.073 -0.8067 -0.1586 -1.0979 21803TIP3 OH221982 8.972 7.333 3.444 -0.1858 0.3495 0.2440 21803TIP3 H121983 8.953 7.271 3.515 0.1319 0.5278 0.4916 21803TIP3 H221984 8.894 7.333 3.390 -0.0891 -0.4797 0.0905 21804TIP3 OH221985 5.369 11.293 0.715 -0.4511 -0.8077 -0.0916 21804TIP3 H121986 5.333 11.320 0.800 -0.0011 0.8031 -0.3863 21804TIP3 H221987 5.300 11.314 0.652 0.6847 1.8763 -0.6017 21805TIP3 OH221988 7.542 1.165 13.177 0.6391 -0.3365 -0.3463 21805TIP3 H121989 7.482 1.236 13.199 1.2136 0.3321 -0.8781 21805TIP3 H221990 7.496 1.115 13.110 0.5483 0.0018 -0.5420 21806TIP3 OH221991 3.743 11.543 4.656 -0.4008 -0.3043 -0.1826 21806TIP3 H121992 3.779 11.488 4.725 -1.1269 -0.6553 -0.0696 21806TIP3 H221993 3.814 11.552 4.593 0.2733 0.0352 0.6151 21807TIP3 OH221994 4.162 8.149 4.460 0.1416 -0.0117 -0.2485 21807TIP3 H121995 4.212 8.075 4.493 1.2361 0.9070 0.1990 21807TIP3 H221996 4.218 8.188 4.393 -0.2296 0.6902 -0.1587 21808TIP3 OH221997 3.806 8.918 0.714 0.8679 0.3514 0.7793 21808TIP3 H121998 3.832 9.010 0.706 -1.2423 1.0695 1.5119 21808TIP3 H221999 3.789 8.906 0.807 -0.0651 -0.4316 0.5232 21809TIP3 OH222000 9.023 10.220 2.033 -0.1228 -0.6623 0.1062 21809TIP3 H122001 8.993 10.298 2.080 -0.4857 -0.4182 -0.5268 21809TIP3 H222002 9.070 10.254 1.957 -0.5881 -1.0633 -0.3637 21810TIP3 OH222003 3.112 10.069 3.242 -0.3200 -0.3684 -0.6615 21810TIP3 H122004 3.062 10.150 3.253 -0.0009 -0.3787 1.1730 21810TIP3 H222005 3.202 10.099 3.226 -0.2317 -0.3427 -0.1431 21811TIP3 OH222006 5.643 7.878 11.796 -0.4284 0.1072 -0.2679 21811TIP3 H122007 5.607 7.948 11.851 -0.0294 2.4321 -2.7791 21811TIP3 H222008 5.678 7.814 11.859 -0.2633 2.4159 2.1683 21812TIP3 OH222009 1.349 5.369 0.313 -0.0857 -0.5923 0.0539 21812TIP3 H122010 1.300 5.436 0.360 2.0076 0.7938 0.3838 21812TIP3 H222011 1.314 5.286 0.346 -0.4930 0.3382 2.1312 21813TIP3 OH222012 10.376 10.885 12.504 -0.2826 0.0476 -0.2734 21813TIP3 H122013 10.425 10.942 12.445 0.3482 0.5179 0.6872 21813TIP3 H222014 10.426 10.804 12.506 -0.1649 0.1228 -0.1769 21814TIP3 OH222015 7.476 4.904 2.364 -0.0182 -0.2666 0.0551 21814TIP3 H122016 7.387 4.931 2.341 -0.2979 -1.5058 -0.3817 21814TIP3 H222017 7.497 4.833 2.303 0.5796 -1.2119 1.3040 21815TIP3 OH222018 5.019 8.285 2.416 0.2759 0.0850 0.0430 21815TIP3 H122019 5.026 8.363 2.471 0.3917 0.4785 -0.5175 21815TIP3 H222020 5.016 8.212 2.477 -1.0377 0.6041 0.6282 21816TIP3 OH222021 9.726 -0.022 8.838 -0.1184 0.1220 0.3060 21816TIP3 H122022 9.667 -0.025 8.763 -0.7426 -0.5851 0.8110 21816TIP3 H222023 9.734 0.071 8.858 1.4643 0.4975 -1.7018 21817TIP3 OH222024 11.406 1.250 1.177 0.0660 0.1282 -0.1898 21817TIP3 H122025 11.315 1.238 1.206 -0.0226 -1.3883 -1.0406 21817TIP3 H222026 11.427 1.171 1.129 1.3644 1.1132 -1.3079 21818TIP3 OH222027 1.524 3.282 13.555 0.4106 -0.6202 -0.4076 21818TIP3 H122028 1.603 3.283 13.503 -0.1405 1.0348 -1.2626 21818TIP3 H222029 1.468 3.217 13.513 1.1177 -1.4854 -0.0471 21819TIP3 OH222030 7.859 7.227 10.446 -0.6148 -0.4518 0.4556 21819TIP3 H122031 7.868 7.174 10.367 0.2669 -1.4381 1.1786 21819TIP3 H222032 7.765 7.238 10.458 -0.7798 -1.0539 -0.2346 21820TIP3 OH222033 11.182 7.330 11.337 0.3596 -0.0675 -0.2709 21820TIP3 H122034 11.212 7.421 11.343 1.1358 -0.3862 0.7722 21820TIP3 H222035 11.159 7.306 11.427 0.3584 -0.9764 -0.5049 21821TIP3 OH222036 6.686 7.630 9.656 -0.5411 -0.2643 -0.7650 21821TIP3 H122037 6.655 7.719 9.676 0.5042 0.1808 -1.0913 21821TIP3 H222038 6.757 7.643 9.594 0.9496 -1.2086 0.6846 21822TIP3 OH222039 3.111 4.537 1.683 0.2075 0.2550 0.3624 21822TIP3 H122040 3.106 4.550 1.778 -0.6601 2.2607 0.0791 21822TIP3 H222041 3.086 4.621 1.646 1.0418 -0.3438 -1.6646 21823TIP3 OH222042 10.326 6.146 9.921 0.1933 0.4230 -0.6481 21823TIP3 H122043 10.257 6.127 9.984 0.8118 0.1927 -0.0269 21823TIP3 H222044 10.321 6.075 9.858 0.1981 0.1235 -0.3139 21824TIP3 OH222045 9.588 9.206 12.864 -0.0015 -0.3194 1.0243 21824TIP3 H122046 9.636 9.287 12.848 1.2247 -0.7562 2.2864 21824TIP3 H222047 9.608 9.151 12.788 -1.2704 0.7186 -0.1008 21825TIP3 OH222048 2.856 6.997 12.987 -0.0429 0.2641 -0.0251 21825TIP3 H122049 2.901 6.915 13.001 -1.5914 -0.5084 0.7002 21825TIP3 H222050 2.911 7.063 13.030 0.4203 -0.6322 0.7869 21826TIP3 OH222051 9.144 5.335 13.224 0.3518 -0.4500 0.0483 21826TIP3 H122052 9.237 5.329 13.200 0.2697 -1.3780 -0.0705 21826TIP3 H222053 9.100 5.275 13.164 -0.4195 0.4657 -0.3264 21827TIP3 OH222054 10.901 5.076 10.543 -0.4156 0.1925 -0.0650 21827TIP3 H122055 10.936 4.997 10.501 0.7985 -0.4956 2.0989 21827TIP3 H222056 10.842 5.043 10.610 0.1429 1.0975 0.8941 21828TIP3 OH222057 0.316 4.051 10.626 -0.7764 -0.1638 -0.0558 21828TIP3 H122058 0.305 3.961 10.595 -0.1907 -0.2912 0.0985 21828TIP3 H222059 0.291 4.105 10.551 -1.1448 -0.4510 -0.1447 21829TIP3 OH222060 5.510 10.241 1.821 -0.7100 0.7679 -0.3004 21829TIP3 H122061 5.452 10.170 1.792 1.2995 -0.9495 -0.2991 21829TIP3 H222062 5.475 10.267 1.906 -1.9186 0.3230 -0.6326 21830TIP3 OH222063 2.030 2.490 0.228 0.2855 0.1456 0.2948 21830TIP3 H122064 2.057 2.400 0.244 0.7422 0.0133 -1.0273 21830TIP3 H222065 1.948 2.500 0.277 1.0610 -0.4567 1.7830 21831TIP3 OH222066 7.881 2.768 3.588 0.0944 0.4263 -0.5488 21831TIP3 H122067 7.902 2.860 3.568 -1.1917 0.4457 -2.0113 21831TIP3 H222068 7.840 2.771 3.674 -1.2050 1.4488 -1.1662 21832TIP3 OH222069 10.560 6.863 12.296 0.1693 0.5090 -0.0192 21832TIP3 H122070 10.561 6.807 12.373 -0.5579 -2.2064 -1.8271 21832TIP3 H222071 10.652 6.878 12.276 0.3787 0.1448 0.6504 21833TIP3 OH222072 3.985 8.438 2.250 -0.1198 -0.1324 0.7961 21833TIP3 H122073 3.935 8.506 2.295 1.3470 1.5748 -0.0274 21833TIP3 H222074 3.934 8.419 2.171 -0.6704 -0.2001 1.1623 21834TIP3 OH222075 8.996 8.561 12.886 0.3461 0.1808 -0.1060 21834TIP3 H122076 9.017 8.489 12.945 1.6465 0.1436 -0.5695 21834TIP3 H222077 9.050 8.545 12.808 0.0227 1.1903 -0.5593 21835TIP3 OH222078 3.279 10.695 13.111 0.0188 -0.2637 0.5438 21835TIP3 H122079 3.281 10.720 13.019 -1.6884 0.5878 0.6987 21835TIP3 H222080 3.369 10.709 13.141 0.5119 -0.1691 -0.8808 21836TIP3 OH222081 2.958 10.750 3.325 0.4993 0.9821 0.4707 21836TIP3 H122082 2.893 10.722 3.261 0.0673 3.1542 -0.1175 21836TIP3 H222083 2.988 10.668 3.365 -1.2215 -0.2303 -0.5397 21837TIP3 OH222084 8.159 2.526 10.560 -0.8460 0.4502 0.2289 21837TIP3 H122085 8.104 2.529 10.638 -1.6523 -2.6935 -0.0681 21837TIP3 H222086 8.102 2.488 10.493 0.4051 1.2888 -1.3786 21838TIP3 OH222087 1.667 3.389 0.572 0.7602 0.3739 0.1727 21838TIP3 H122088 1.647 3.309 0.522 0.6280 -0.1111 0.9946 21838TIP3 H222089 1.752 3.417 0.538 1.6274 -1.0720 1.0524 21839TIP3 OH222090 4.103 6.161 12.504 0.1454 0.1930 0.4460 21839TIP3 H122091 4.184 6.117 12.530 -0.4244 -1.1750 0.0059 21839TIP3 H222092 4.132 6.238 12.456 1.2799 -1.8004 -2.3285 21840TIP3 OH222093 3.880 2.054 12.913 -0.5042 -0.2262 -0.1932 21840TIP3 H122094 3.871 2.057 13.008 0.7061 0.3281 -0.0789 21840TIP3 H222095 3.800 2.094 12.880 0.2242 2.0823 0.6747 21841TIP3 OH222096 1.063 3.934 12.007 0.0936 0.0926 -0.2941 21841TIP3 H122097 1.026 3.999 11.947 1.7397 2.4088 1.0501 21841TIP3 H222098 1.154 3.926 11.980 -0.0785 -1.8012 -0.4670 21842TIP3 OH222099 8.903 8.146 0.751 -0.3059 0.2725 0.0919 21842TIP3 H122100 8.832 8.167 0.811 -1.0276 -0.8323 -0.3322 21842TIP3 H222101 8.901 8.050 0.745 0.5875 0.2908 -0.6754 21843TIP3 OH222102 0.571 4.448 2.421 -0.4582 0.3757 -0.2552 21843TIP3 H122103 0.560 4.353 2.419 -0.0537 0.2421 1.7625 21843TIP3 H222104 0.512 4.480 2.353 -1.6873 -1.2236 -0.0145 21844TIP3 OH222105 2.435 6.304 10.841 -0.1392 0.1535 -0.5727 21844TIP3 H122106 2.426 6.232 10.779 -1.2423 0.4801 -0.8369 21844TIP3 H222107 2.493 6.272 10.909 1.2276 -0.1697 -1.8412 21845TIP3 OH222108 9.427 6.694 10.752 0.4854 -0.4622 0.0525 21845TIP3 H122109 9.335 6.669 10.741 0.5111 -0.7587 0.4995 21845TIP3 H222110 9.425 6.790 10.753 0.3449 -0.4396 -1.2742 21846TIP3 OH222111 5.039 6.758 1.166 0.2327 -0.1169 0.4783 21846TIP3 H122112 5.007 6.698 1.232 -1.2906 -0.7094 -0.7395 21846TIP3 H222113 5.007 6.844 1.193 0.6356 -0.1709 1.1277 21847TIP3 OH222114 3.090 2.435 13.433 -0.2723 0.1827 -0.4369 21847TIP3 H122115 2.998 2.439 13.457 0.2031 0.6750 1.5452 21847TIP3 H222116 3.113 2.524 13.409 -0.2092 0.1526 -0.4887 21848TIP3 OH222117 1.892 9.672 1.139 0.5234 -0.2860 -0.2981 21848TIP3 H122118 1.963 9.676 1.075 -0.1854 -0.1589 -1.0947 21848TIP3 H222119 1.935 9.649 1.221 1.9471 2.5801 -0.0997 21849TIP3 OH222120 8.227 7.220 1.756 -0.3603 -0.2808 -0.2249 21849TIP3 H122121 8.271 7.301 1.779 -1.6169 0.2730 0.3654 21849TIP3 H222122 8.235 7.213 1.661 -1.5832 1.3943 -0.4951 21850TIP3 OH222123 7.357 4.288 11.884 0.3247 0.2281 -0.2265 21850TIP3 H122124 7.372 4.365 11.939 0.3226 -0.8051 1.2571 21850TIP3 H222125 7.280 4.246 11.922 1.0528 -1.1703 -0.2551 21851TIP3 OH222126 10.252 -0.011 9.003 -0.3311 0.8955 -0.1204 21851TIP3 H122127 10.311 -0.028 9.076 -0.0700 0.3472 -0.4533 21851TIP3 H222128 10.301 0.046 8.944 -0.6136 1.4980 0.2235 21852TIP3 OH222129 2.235 7.267 3.489 0.3641 -0.5615 0.2116 21852TIP3 H122130 2.203 7.358 3.496 1.9806 0.0540 -0.0543 21852TIP3 H222131 2.193 7.222 3.563 2.7432 1.4463 3.0701 21853TIP3 OH222132 1.018 6.695 10.622 -0.3207 -0.1262 -0.1188 21853TIP3 H122133 1.023 6.701 10.526 -0.1950 -0.4772 -0.1346 21853TIP3 H222134 1.075 6.621 10.644 0.5099 0.6328 0.3148 21854TIP3 OH222135 1.892 4.240 12.309 0.1584 -0.0907 -0.6562 21854TIP3 H122136 1.843 4.309 12.353 -0.3400 0.4769 -2.0522 21854TIP3 H222137 1.959 4.213 12.372 -1.0379 0.1217 0.7324 21855TIP3 OH222138 1.442 10.633 12.897 0.1593 0.2205 0.1125 21855TIP3 H122139 1.371 10.694 12.913 -0.2779 -0.2381 -0.0581 21855TIP3 H222140 1.469 10.603 12.984 0.4903 0.7825 0.2049 21856TIP3 OH222141 9.241 0.786 13.199 0.7844 0.1388 0.4712 21856TIP3 H122142 9.301 0.792 13.273 -0.3081 0.6023 1.3502 21856TIP3 H222143 9.289 0.825 13.126 1.9649 -0.5326 0.8699 21857TIP3 OH222144 9.206 11.403 10.555 0.1939 0.3592 0.0465 21857TIP3 H122145 9.276 11.461 10.586 1.3298 -0.6653 -0.5135 21857TIP3 H222146 9.177 11.356 10.633 -0.4213 1.3260 0.4213 21858TIP3 OH222147 11.197 8.671 0.919 0.0331 -0.2320 -0.4342 21858TIP3 H122148 11.266 8.737 0.929 0.0513 -0.2943 -0.1330 21858TIP3 H222149 11.194 8.627 1.004 1.0958 -1.6660 -1.1085 21859TIP3 OH222150 0.573 7.034 12.134 -0.3076 -0.1042 0.0488 21859TIP3 H122151 0.660 7.017 12.096 0.0883 0.8664 0.4834 21859TIP3 H222152 0.583 7.013 12.227 -0.6295 -0.2678 0.0470 21860TIP3 OH222153 7.230 4.278 9.855 0.1252 0.6667 0.3504 21860TIP3 H122154 7.218 4.324 9.938 2.9334 0.8812 0.7561 21860TIP3 H222155 7.222 4.346 9.788 0.4355 1.0306 0.6714 21861TIP3 OH222156 7.291 7.397 9.148 -0.0679 -0.3124 -0.2523 21861TIP3 H122157 7.219 7.381 9.087 0.7223 -1.6454 -0.8672 21861TIP3 H222158 7.261 7.470 9.202 -1.9657 -0.9989 -0.3409 21862TIP3 OH222159 4.986 0.177 0.801 -0.4650 0.4447 -0.0729 21862TIP3 H122160 5.058 0.149 0.745 0.3060 0.0459 1.0922 21862TIP3 H222161 4.998 0.272 0.810 1.4606 0.0671 2.1526 21863TIP3 OH222162 11.453 9.803 10.994 0.3010 0.5163 -0.4714 21863TIP3 H122163 11.475 9.768 10.907 -0.6396 0.2614 -0.6155 21863TIP3 H222164 11.357 9.801 10.997 0.3269 -1.3528 1.3393 21864TIP3 OH222165 11.575 2.649 11.240 0.2524 0.1023 0.0813 21864TIP3 H122166 11.543 2.588 11.306 1.0913 -0.2993 0.1235 21864TIP3 H222167 11.496 2.680 11.196 -0.1280 -2.3846 -1.1642 21865TIP3 OH222168 9.999 8.223 9.066 0.3667 0.0847 0.3362 21865TIP3 H122169 9.928 8.283 9.091 -1.5414 -1.9578 0.2236 21865TIP3 H222170 10.012 8.239 8.973 -2.0055 -1.3805 -0.3299 21866TIP3 OH222171 9.450 4.594 1.199 -0.0844 0.0408 0.3796 21866TIP3 H122172 9.519 4.652 1.230 0.1879 0.7439 -1.4120 21866TIP3 H222173 9.386 4.652 1.159 -0.6235 -0.7808 0.0227 21867TIP3 OH222174 3.473 9.903 11.181 0.4048 0.1374 -0.5399 21867TIP3 H122175 3.477 9.881 11.274 0.1390 1.2261 -0.2598 21867TIP3 H222176 3.527 9.836 11.139 -0.4444 -1.0884 0.2528 21868TIP3 OH222177 0.141 3.172 1.408 0.6099 0.4487 0.0105 21868TIP3 H122178 0.095 3.232 1.467 1.2608 0.2785 0.7120 21868TIP3 H222179 0.133 3.212 1.321 0.2569 1.0805 0.3283 21869TIP3 OH222180 9.125 7.641 13.520 -0.1250 0.7905 -0.1547 21869TIP3 H122181 9.150 7.562 13.568 -0.7987 0.1062 -0.8939 21869TIP3 H222182 9.043 7.670 13.561 -0.6414 0.2700 -0.7939 21870TIP3 OH222183 8.469 4.869 10.994 -0.2570 0.0777 -0.0075 21870TIP3 H122184 8.442 4.801 10.932 -0.5011 -0.7511 0.9707 21870TIP3 H222185 8.398 4.934 10.991 -0.2751 0.0345 -0.5734 21871TIP3 OH222186 7.616 1.665 10.865 0.0983 -0.0919 0.4132 21871TIP3 H122187 7.612 1.761 10.871 2.1736 -0.0227 2.3239 21871TIP3 H222188 7.527 1.638 10.847 -1.0191 2.1205 2.1064 21872TIP3 OH222189 5.380 0.426 12.519 -0.2879 0.1186 -0.0888 21872TIP3 H122190 5.347 0.352 12.570 0.6176 0.4588 1.0359 21872TIP3 H222191 5.302 0.473 12.490 -0.8305 -0.4608 0.4125 21873TIP3 OH222192 0.218 3.624 9.902 -0.0737 0.0884 0.2305 21873TIP3 H122193 0.211 3.542 9.854 -0.7998 1.1514 -1.5962 21873TIP3 H222194 0.243 3.598 9.991 -1.9525 -2.2266 0.2010 21874TIP3 OH222195 7.518 0.091 9.758 -0.6116 0.0771 0.1131 21874TIP3 H122196 7.475 0.013 9.793 0.8288 -0.5346 0.6020 21874TIP3 H222197 7.577 0.058 9.691 -0.2221 0.7774 0.0938 21875TIP3 OH222198 8.234 7.002 1.519 0.1589 -0.4723 -0.4736 21875TIP3 H122199 8.293 6.952 1.464 2.2311 0.1264 1.0797 21875TIP3 H222200 8.265 7.093 1.511 1.0058 -0.4487 2.1200 21876TIP3 OH222201 6.238 4.744 13.034 0.0639 -0.1795 0.6425 21876TIP3 H122202 6.313 4.748 13.093 0.4001 0.2699 0.1921 21876TIP3 H222203 6.161 4.744 13.091 0.3334 1.5954 1.0649 21877TIP3 OH222204 10.615 8.586 9.039 -0.0600 0.0104 0.0175 21877TIP3 H122205 10.592 8.678 9.036 0.5030 0.1286 -2.0144 21877TIP3 H222206 10.710 8.584 9.025 -0.1739 -0.8955 -0.7800 21878TIP3 OH222207 1.090 5.410 3.828 -0.2941 -0.3956 -0.3395 21878TIP3 H122208 1.071 5.478 3.893 -0.2402 -0.3681 -0.3520 21878TIP3 H222209 1.022 5.420 3.762 -0.0971 -0.1404 -0.5059 21879TIP3 OH222210 1.207 1.782 11.793 -0.0783 -0.2385 -0.3428 21879TIP3 H122211 1.231 1.799 11.702 0.7535 -1.8433 -0.4506 21879TIP3 H222212 1.282 1.812 11.844 0.1601 -0.8776 -0.3149 21880TIP3 OH222213 5.888 4.648 2.569 0.2720 0.3427 0.5642 21880TIP3 H122214 5.847 4.691 2.644 -1.0159 -1.9738 1.2877 21880TIP3 H222215 5.947 4.584 2.609 -0.4700 -0.9584 -0.3644 21881TIP3 OH222216 6.263 4.755 4.119 -0.7095 -0.0178 -0.2870 21881TIP3 H122217 6.171 4.777 4.127 -0.8529 -1.1283 2.0479 21881TIP3 H222218 6.275 4.680 4.177 1.9385 1.0374 0.6963 21882TIP3 OH222219 6.679 3.405 0.229 0.1713 -0.6013 0.6690 21882TIP3 H122220 6.650 3.491 0.198 -0.9919 -0.8407 1.0528 21882TIP3 H222221 6.753 3.424 0.286 -0.5075 0.2132 1.2936 21883TIP3 OH222222 5.784 1.263 3.596 -0.3206 0.2411 -0.3578 21883TIP3 H122223 5.836 1.183 3.605 2.2758 1.8162 -0.4810 21883TIP3 H222224 5.742 1.255 3.510 0.9234 -0.4594 -0.9265 21884TIP3 OH222225 8.740 8.703 11.384 -0.3329 -0.2533 0.2189 21884TIP3 H122226 8.825 8.661 11.379 -0.2098 0.1415 -2.4244 21884TIP3 H222227 8.706 8.700 11.294 -3.2733 -0.7042 1.2264 21885TIP3 OH222228 7.730 4.929 12.409 -0.1357 -0.7868 0.1374 21885TIP3 H122229 7.791 4.967 12.346 -1.7140 0.5362 -0.6573 21885TIP3 H222230 7.786 4.890 12.476 1.5938 1.6401 0.2029 21886TIP3 OH222231 0.533 1.326 1.104 -0.0585 0.0771 0.6019 21886TIP3 H122232 0.605 1.283 1.150 -1.3364 -0.0832 2.5810 21886TIP3 H222233 0.484 1.253 1.064 0.0527 0.0500 0.5159 21887TIP3 OH222234 10.696 7.166 0.195 0.1898 -0.2357 0.0683 21887TIP3 H122235 10.631 7.223 0.235 1.5763 0.1725 1.8676 21887TIP3 H222236 10.752 7.225 0.145 0.0236 -0.3946 -0.3078 21888TIP3 OH222237 11.223 7.927 4.872 -0.8158 -0.1890 0.4558 21888TIP3 H122238 11.301 7.918 4.927 0.8340 -0.1937 -1.7229 21888TIP3 H222239 11.222 8.019 4.847 -1.1856 -0.3087 0.0252 21889TIP3 OH222240 11.323 2.294 9.908 -0.4541 -0.2559 -0.1111 21889TIP3 H122241 11.259 2.223 9.914 1.0642 -1.5452 2.0661 21889TIP3 H222242 11.325 2.332 9.995 0.5939 0.8242 -0.5848 21890TIP3 OH222243 8.574 4.526 3.570 -0.2893 -0.3073 0.0361 21890TIP3 H122244 8.640 4.540 3.637 0.4922 -0.6568 -0.6386 21890TIP3 H222245 8.619 4.543 3.487 -2.1732 3.9537 -0.3703 21891TIP3 OH222246 0.304 9.570 11.068 0.2216 0.0161 0.3937 21891TIP3 H122247 0.212 9.586 11.048 0.2250 -0.3722 0.0563 21891TIP3 H222248 0.304 9.542 11.160 0.0647 0.5252 0.5544 21892TIP3 OH222249 2.701 0.340 9.826 -0.3665 -0.5200 0.0891 21892TIP3 H122250 2.789 0.327 9.791 -1.0005 -2.0107 -1.0679 21892TIP3 H222251 2.652 0.382 9.755 -1.0612 -1.4352 -0.0026 21893TIP3 OH222252 4.817 11.245 10.269 0.2795 -0.6333 -0.2317 21893TIP3 H122253 4.891 11.271 10.323 -1.8548 1.9496 1.7677 21893TIP3 H222254 4.774 11.175 10.319 0.8447 -1.5017 -0.9427 21894TIP3 OH222255 2.114 7.539 3.518 0.2191 -0.5176 0.5546 21894TIP3 H122256 2.141 7.613 3.464 -0.8473 -2.0485 -2.3078 21894TIP3 H222257 2.025 7.559 3.544 -1.2271 -1.9044 -2.7616 21895TIP3 OH222258 6.030 3.035 12.506 -0.8099 0.3580 -0.2465 21895TIP3 H122259 6.047 2.941 12.511 -2.7575 -0.0889 -0.9120 21895TIP3 H222260 6.092 3.068 12.442 1.7823 0.0920 1.9661 21896TIP3 OH222261 8.913 10.594 12.573 -0.1130 0.3121 0.1279 21896TIP3 H122262 8.845 10.558 12.516 1.0303 -1.9891 0.1237 21896TIP3 H222263 8.944 10.672 12.526 0.2602 -1.0635 -2.0424 21897TIP3 OH222264 3.022 3.329 2.425 -0.3160 0.3746 -0.0866 21897TIP3 H122265 2.967 3.347 2.501 0.2529 2.2596 -0.0724 21897TIP3 H222266 3.089 3.268 2.458 -1.3444 -0.5611 0.3314 21898TIP3 OH222267 6.944 9.091 11.026 0.3171 0.2395 -1.0006 21898TIP3 H122268 6.928 9.161 10.964 0.0903 1.2887 0.2003 21898TIP3 H222269 6.866 9.089 11.082 0.4573 -0.7580 -0.8100 21899TIP3 OH222270 10.153 5.954 3.080 -0.4134 -1.1179 -1.0187 21899TIP3 H122271 10.204 5.885 3.038 0.6645 -0.4605 -0.8225 21899TIP3 H222272 10.195 5.967 3.165 0.9225 1.3621 -1.9319 21900TIP3 OH222273 2.450 6.008 2.965 0.4016 0.3168 0.5543 21900TIP3 H122274 2.410 6.089 2.933 -0.6756 -0.8810 -1.2855 21900TIP3 H222275 2.378 5.946 2.970 1.3729 -0.8178 0.9583 21901TIP3 OH222276 5.478 3.047 11.280 -0.2602 -0.1454 -0.0392 21901TIP3 H122277 5.405 2.988 11.300 2.3019 -2.6024 3.1834 21901TIP3 H222278 5.467 3.120 11.340 -1.5527 1.0194 -1.6175 21902TIP3 OH222279 10.330 1.561 10.769 0.2029 -0.2415 0.0695 21902TIP3 H122280 10.349 1.637 10.715 -1.0655 0.2369 0.2594 21902TIP3 H222281 10.298 1.495 10.707 1.3101 -0.6573 -0.0960 21903TIP3 OH222282 0.424 2.303 10.544 0.7340 -0.4998 -0.0204 21903TIP3 H122283 0.487 2.375 10.544 2.3774 -1.8851 1.0732 21903TIP3 H222284 0.339 2.346 10.530 1.2727 2.0570 3.2321 21904TIP3 OH222285 5.317 1.616 2.877 0.6117 1.0907 -0.2861 21904TIP3 H122286 5.369 1.594 2.799 0.2943 -1.7510 0.1967 21904TIP3 H222287 5.364 1.575 2.950 -0.6570 1.1207 0.5903 21905TIP3 OH222288 0.223 3.464 0.404 0.0841 0.0795 0.3025 21905TIP3 H122289 0.297 3.411 0.375 1.5040 2.0245 0.1685 21905TIP3 H222290 0.157 3.452 0.336 -0.3439 -2.7463 1.0734 21906TIP3 OH222291 10.576 0.797 0.214 -0.1946 -0.2937 -0.0201 21906TIP3 H122292 10.541 0.733 0.152 -1.1441 0.3433 -0.1610 21906TIP3 H222293 10.614 0.865 0.159 0.1891 -0.3974 0.1173 21907TIP3 OH222294 10.235 2.181 2.565 -0.1516 0.2137 -0.2807 21907TIP3 H122295 10.215 2.153 2.654 -0.0569 3.3799 0.8751 21907TIP3 H222296 10.220 2.103 2.511 -2.2795 -1.2809 2.2112 21908TIP3 OH222297 5.629 1.372 11.932 -0.0614 0.2026 0.1944 21908TIP3 H122298 5.706 1.408 11.976 -0.0133 -1.1328 1.2559 21908TIP3 H222299 5.561 1.369 12.000 -0.6617 0.1424 -0.3954 21909TIP3 OH222300 7.020 8.567 10.938 -0.4378 -0.3281 0.2645 21909TIP3 H122301 7.036 8.631 11.007 3.5146 0.1078 -0.8076 21909TIP3 H222302 7.019 8.619 10.857 0.1951 -1.3346 -0.4063 21910TIP3 OH222303 6.559 11.147 12.582 -0.4646 -0.1514 -0.0204 21910TIP3 H122304 6.603 11.070 12.619 0.1357 0.0801 -0.2583 21910TIP3 H222305 6.500 11.110 12.515 -1.2328 -0.5288 0.8444 21911TIP3 OH222306 7.739 1.129 8.627 -0.1229 -0.2579 0.3438 21911TIP3 H122307 7.712 1.057 8.570 1.1364 -0.7335 0.3160 21911TIP3 H222308 7.765 1.086 8.708 -3.8940 0.5195 2.2200 21912TIP3 OH222309 6.823 9.364 4.132 -0.0719 0.1263 -0.0025 21912TIP3 H122310 6.776 9.367 4.214 2.6618 -1.2870 1.7774 21912TIP3 H222311 6.841 9.456 4.111 -0.5624 0.4938 1.1327 21913TIP3 OH222312 11.475 6.934 12.171 -0.1202 0.4950 -0.3408 21913TIP3 H122313 11.567 6.958 12.175 -0.6155 2.4070 0.3846 21913TIP3 H222314 11.454 6.935 12.078 0.7295 -0.6951 -0.5770 21914TIP3 OH222315 0.088 4.529 3.532 -0.4737 -0.2549 -0.6251 21914TIP3 H122316 0.126 4.600 3.584 0.7617 0.3260 -2.2347 21914TIP3 H222317 0.007 4.567 3.498 0.6125 0.7859 -2.2083 21915TIP3 OH222318 10.447 6.991 0.384 -0.1963 -0.1052 -0.2110 21915TIP3 H122319 10.520 7.043 0.418 -0.3577 1.1318 -1.6540 21915TIP3 H222320 10.489 6.921 0.333 -0.0022 -0.0587 -0.1173 21916TIP3 OH222321 5.618 0.193 10.122 -0.5259 -0.9861 0.2488 21916TIP3 H122322 5.588 0.268 10.174 0.1303 -0.5062 -0.0457 21916TIP3 H222323 5.651 0.130 10.186 0.6170 -0.2460 0.4072 21917TIP3 OH222324 8.529 9.572 11.041 -0.0914 -0.4533 0.3346 21917TIP3 H122325 8.533 9.611 11.128 0.5437 1.8363 -0.6437 21917TIP3 H222326 8.435 9.562 11.024 -0.8399 5.3796 -1.1499 21918TIP3 OH222327 3.396 8.765 3.534 0.5495 0.1871 0.1868 21918TIP3 H122328 3.401 8.758 3.439 -0.2904 -0.9962 0.1954 21918TIP3 H222329 3.433 8.851 3.555 0.3746 0.6260 -1.2313 21919TIP3 OH222330 11.335 4.173 3.487 0.5429 -0.1443 0.7195 21919TIP3 H122331 11.389 4.195 3.563 0.7768 1.9014 0.0276 21919TIP3 H222332 11.397 4.169 3.414 0.3090 -1.9957 0.5681 21920TIP3 OH222333 0.639 1.837 0.564 -0.8884 -0.0041 -0.4268 21920TIP3 H122334 0.602 1.872 0.644 -0.7178 -0.9360 0.0729 21920TIP3 H222335 0.731 1.821 0.585 -0.5895 0.7030 -1.1308 21921TIP3 OH222336 9.884 6.667 1.184 -0.1819 0.2624 -0.9949 21921TIP3 H122337 9.852 6.610 1.114 -2.3457 0.7071 -0.4210 21921TIP3 H222338 9.901 6.751 1.142 0.1662 0.0497 -1.2859 21922TIP3 OH222339 2.472 1.660 1.226 0.3892 0.4394 0.0213 21922TIP3 H122340 2.503 1.640 1.137 2.4438 -1.6185 1.1005 21922TIP3 H222341 2.378 1.675 1.216 0.8413 2.2336 -2.7562 21923TIP3 OH222342 3.090 4.816 1.568 0.1446 0.2000 0.0047 21923TIP3 H122343 3.182 4.843 1.564 0.8391 -1.4950 2.3723 21923TIP3 H222344 3.045 4.889 1.612 -0.0237 1.6723 -2.4190 21924TIP3 OH222345 6.207 8.461 0.321 -0.0541 -0.5460 -0.2135 21924TIP3 H122346 6.121 8.476 0.282 -0.2746 0.7027 0.7154 21924TIP3 H222347 6.197 8.486 0.412 1.5897 0.7028 -0.3345 21925TIP3 OH222348 6.483 4.709 12.086 -0.1371 -0.0620 -0.3232 21925TIP3 H122349 6.450 4.693 11.997 -1.7276 -2.2312 0.5559 21925TIP3 H222350 6.570 4.669 12.087 0.1847 0.6040 -1.0931 21926TIP3 OH222351 3.272 0.437 11.414 -0.4330 0.0267 -0.2529 21926TIP3 H122352 3.196 0.470 11.366 -1.7083 -0.0252 1.6228 21926TIP3 H222353 3.280 0.346 11.386 0.0779 0.5254 -1.8057 21927TIP3 OH222354 9.350 4.798 11.721 0.2897 -0.1931 -0.1890 21927TIP3 H122355 9.338 4.824 11.812 -0.6345 -0.1673 -0.3151 21927TIP3 H222356 9.407 4.866 11.684 -2.4910 2.0557 -0.6520 21928TIP3 OH222357 5.624 7.926 12.762 0.9134 -0.6389 -0.0209 21928TIP3 H122358 5.540 7.911 12.719 -0.3316 2.4114 1.0534 21928TIP3 H222359 5.608 7.904 12.854 0.8440 1.0756 0.4150 21929TIP3 OH222360 4.999 9.148 12.090 -0.0123 -0.2529 -0.3643 21929TIP3 H122361 5.032 9.161 12.001 -1.9567 0.5653 -1.0084 21929TIP3 H222362 5.021 9.229 12.136 -1.4400 0.4675 -0.9134 21930TIP3 OH222363 7.964 10.996 8.756 -0.1802 0.2862 -0.2497 21930TIP3 H122364 7.962 10.941 8.678 1.9561 -0.3601 0.0883 21930TIP3 H222365 7.907 11.070 8.735 -0.6820 -0.5298 -1.8929 21931TIP3 OH222366 1.407 7.970 13.110 0.0278 0.2145 0.0802 21931TIP3 H122367 1.415 7.966 13.015 0.0281 0.2645 0.0778 21931TIP3 H222368 1.464 8.042 13.136 -0.3328 0.5066 0.0737 21932TIP3 OH222369 5.686 9.666 12.940 -0.1587 -0.1215 -0.3314 21932TIP3 H122370 5.667 9.718 12.862 2.7035 0.2247 -0.9001 21932TIP3 H222371 5.714 9.581 12.907 2.5895 0.5079 0.1053 21933TIP3 OH222372 10.063 5.103 11.708 -0.3493 0.1682 0.2355 21933TIP3 H122373 10.026 5.063 11.629 -1.0428 -0.6105 0.9463 21933TIP3 H222374 10.050 5.039 11.777 0.6777 0.6502 0.9050 21934TIP3 OH222375 10.801 0.615 9.305 -0.1513 0.2586 0.4621 21934TIP3 H122376 10.838 0.699 9.277 -0.1795 0.1251 0.0111 21934TIP3 H222377 10.771 0.574 9.224 -1.3381 0.3820 0.8145 21935TIP3 OH222378 10.143 9.580 5.145 0.2931 0.0914 0.2558 21935TIP3 H122379 10.051 9.580 5.172 0.4731 0.8091 0.9146 21935TIP3 H222380 10.158 9.668 5.111 1.0860 0.4249 1.4186 21936TIP3 OH222381 2.290 1.800 13.179 1.0667 0.0569 -0.2889 21936TIP3 H122382 2.281 1.764 13.090 -0.2390 0.7143 -0.4398 21936TIP3 H222383 2.321 1.890 13.165 2.2133 -0.2723 -0.0000 21937TIP3 OH222384 8.358 3.374 3.734 0.0934 -0.5918 0.1870 21937TIP3 H122385 8.265 3.396 3.742 -0.0500 -0.9986 -0.2802 21937TIP3 H222386 8.402 3.458 3.720 -0.3923 -0.5254 -1.1452 21938TIP3 OH222387 3.618 8.818 11.027 0.2500 0.1637 0.1263 21938TIP3 H122388 3.645 8.893 11.081 3.0183 -0.9134 0.3940 21938TIP3 H222389 3.540 8.848 10.982 0.3907 2.6697 1.3765 21939TIP3 OH222390 9.924 10.318 3.241 -0.1227 -0.3550 0.1684 21939TIP3 H122391 9.903 10.328 3.148 0.5634 0.6017 0.0937 21939TIP3 H222392 9.960 10.403 3.266 0.4190 -0.8501 1.1241 21940TIP3 OH222393 1.208 0.629 10.083 0.7152 -0.2070 -0.1610 21940TIP3 H122394 1.246 0.644 10.170 0.1281 -1.1221 0.2723 21940TIP3 H222395 1.281 0.642 10.023 1.8652 -2.3324 0.6735 21941TIP3 OH222396 7.163 0.769 9.405 -0.2721 0.4921 0.0918 21941TIP3 H122397 7.097 0.757 9.337 -1.4270 1.1825 1.0528 21941TIP3 H222398 7.213 0.846 9.377 0.3448 -0.2048 -0.7832 21942TIP3 OH222399 2.972 8.838 2.409 0.0302 0.1536 0.2287 21942TIP3 H122400 2.954 8.922 2.367 1.8234 -0.4508 -1.9803 21942TIP3 H222401 3.062 8.846 2.440 0.4782 -1.1425 -0.6484 21943TIP3 OH222402 7.612 8.278 1.947 -0.6840 -0.1025 0.0817 21943TIP3 H122403 7.636 8.311 2.034 0.5723 -0.1997 -0.2091 21943TIP3 H222404 7.664 8.199 1.936 -2.8394 -1.6669 0.3245 21944TIP3 OH222405 3.815 4.691 2.655 -0.3974 -0.2662 -0.6565 21944TIP3 H122406 3.794 4.779 2.624 0.1316 1.0427 2.3555 21944TIP3 H222407 3.760 4.679 2.733 -0.4630 -2.6379 -0.9808 21945TIP3 OH222408 0.227 3.141 1.098 -0.4021 0.8405 0.0837 21945TIP3 H122409 0.224 3.065 1.157 -2.0765 2.1250 1.7770 21945TIP3 H222410 0.154 3.127 1.038 0.2663 0.3596 -0.6301 21946TIP3 OH222411 8.249 7.187 2.524 -0.0254 0.7894 0.8649 21946TIP3 H122412 8.260 7.093 2.530 0.9421 0.9352 1.5264 21946TIP3 H222413 8.322 7.224 2.574 -1.0306 1.8673 1.6163 21947TIP3 OH222414 2.997 7.354 11.194 -0.1610 -0.3932 -0.1110 21947TIP3 H122415 2.951 7.286 11.244 -0.1924 0.5372 1.1707 21947TIP3 H222416 3.081 7.315 11.173 0.2447 -0.5036 1.5272 21948TIP3 OH222417 4.326 4.477 12.584 0.1444 -0.7962 -1.0218 21948TIP3 H122418 4.364 4.538 12.648 -2.7461 0.5048 -0.3705 21948TIP3 H222419 4.333 4.391 12.627 -1.8900 0.0610 1.2704 21949TIP3 OH222420 7.876 4.128 1.236 0.2763 -0.1873 0.3267 21949TIP3 H122421 7.957 4.157 1.278 -0.7873 0.2935 2.1789 21949TIP3 H222422 7.822 4.096 1.308 -0.1947 -3.0402 -1.1725 21950TIP3 OH222423 8.477 4.705 8.799 -0.2117 -0.3136 0.5724 21950TIP3 H122424 8.458 4.684 8.707 1.3952 0.4765 0.0188 21950TIP3 H222425 8.391 4.718 8.839 -1.0425 -2.4821 -0.3494 21951TIP3 OH222426 9.302 7.047 2.045 -0.4818 -0.2865 -0.7050 21951TIP3 H122427 9.337 7.056 2.133 1.0336 -0.0001 -1.3148 21951TIP3 H222428 9.246 6.970 2.049 -0.3909 -0.3104 0.4796 21952TIP3 OH222429 6.710 10.827 12.912 -0.3988 -0.1063 0.3510 21952TIP3 H122430 6.733 10.857 13.000 0.6044 -0.7579 0.3263 21952TIP3 H222431 6.720 10.904 12.857 -0.9717 0.2900 0.7882 21953TIP3 OH222432 6.662 7.208 0.410 0.4103 -0.4842 0.3812 21953TIP3 H122433 6.604 7.253 0.471 0.4311 -0.6754 0.5416 21953TIP3 H222434 6.651 7.115 0.430 0.0883 -0.5724 -0.1979 21954TIP3 OH222435 1.961 2.121 4.164 0.1074 0.0467 -0.0771 21954TIP3 H122436 2.009 2.038 4.159 -0.2234 -0.2621 1.4809 21954TIP3 H222437 1.870 2.097 4.151 -0.1595 -0.0752 1.7281 21955TIP3 OH222438 10.746 5.214 12.046 -0.1053 -0.3376 -0.2878 21955TIP3 H122439 10.771 5.197 12.136 1.8518 -2.3363 -1.1172 21955TIP3 H222440 10.656 5.182 12.039 -0.9588 1.5234 1.3324 21956TIP3 OH222441 6.165 0.707 0.832 -0.0658 0.5146 0.1667 21956TIP3 H122442 6.088 0.694 0.889 -0.4721 -0.5894 -0.5979 21956TIP3 H222443 6.217 0.774 0.877 -0.6004 0.0046 1.5994 21957TIP3 OH222444 7.440 6.930 3.482 0.4690 -0.2541 0.7285 21957TIP3 H122445 7.484 6.893 3.406 0.0103 -0.7058 0.6751 21957TIP3 H222446 7.347 6.930 3.458 0.1525 -1.7123 1.8114 21958TIP3 OH222447 2.162 2.268 13.182 -0.1056 0.3423 0.0048 21958TIP3 H122448 2.126 2.284 13.094 0.9606 0.8910 -0.3564 21958TIP3 H222449 2.085 2.256 13.238 -0.8437 -2.8520 -1.4659 21959TIP3 OH222450 8.668 5.676 1.691 -0.2177 0.1849 0.3855 21959TIP3 H122451 8.725 5.748 1.664 1.1252 -0.8843 0.2885 21959TIP3 H222452 8.591 5.720 1.728 -0.2863 1.6703 -1.3718 21960TIP3 OH222453 4.975 0.423 13.592 -0.3052 -0.2214 0.2028 21960TIP3 H122454 4.978 0.341 13.542 0.9888 1.0837 -2.0350 21960TIP3 H222455 5.067 0.447 13.603 -0.6643 1.4025 -0.0788 21961TIP3 OH222456 5.204 5.158 4.670 0.0907 -0.0705 0.6017 21961TIP3 H122457 5.280 5.102 4.686 0.1285 -1.2203 -2.7139 21961TIP3 H222458 5.129 5.100 4.677 0.0688 -0.4914 -2.0452 21962TIP3 OH222459 3.187 2.338 11.499 -0.0530 0.0588 -0.0952 21962TIP3 H122460 3.204 2.419 11.548 -0.4010 -0.8780 1.6718 21962TIP3 H222461 3.096 2.317 11.519 -0.0768 -0.5894 -0.8366 21963TIP3 OH222462 1.107 1.580 0.886 -0.4791 0.9421 0.2546 21963TIP3 H122463 1.090 1.657 0.940 1.3557 1.6908 -0.1379 21963TIP3 H222464 1.027 1.568 0.835 -0.6633 2.8547 0.0234 21964TIP3 OH222465 9.968 1.351 12.608 -0.9212 -0.0906 -0.5207 21964TIP3 H122466 9.956 1.412 12.681 2.9785 -1.1159 1.2755 21964TIP3 H222467 9.924 1.271 12.636 -0.4958 -0.0790 0.2205 21965TIP3 OH222468 9.089 1.793 0.204 -0.2939 0.1744 0.3381 21965TIP3 H122469 9.007 1.757 0.237 0.1949 0.2023 1.6243 21965TIP3 H222470 9.156 1.730 0.230 0.2384 0.7128 0.3027 21966TIP3 OH222471 10.550 0.111 0.074 0.0182 -0.0169 0.4867 21966TIP3 H122472 10.555 0.082 0.165 1.6458 -0.3019 0.3362 21966TIP3 H222473 10.583 0.201 0.076 0.5258 -0.1912 0.1194 21967TIP3 OH222474 3.769 4.346 3.969 0.1602 -0.2939 0.0287 21967TIP3 H122475 3.679 4.316 3.979 -0.3613 0.7941 -1.2158 21967TIP3 H222476 3.762 4.441 3.960 1.2030 -0.3882 -2.3286 21968TIP3 OH222477 7.109 9.412 10.925 -0.5222 0.1142 0.7314 21968TIP3 H122478 7.133 9.341 10.866 0.2424 1.7993 -1.0887 21968TIP3 H222479 7.021 9.391 10.955 -0.9436 -0.7938 -1.0526 21969TIP3 OH222480 2.032 9.426 0.588 -0.5072 -0.3720 -0.3338 21969TIP3 H122481 2.034 9.331 0.583 -2.6008 -0.4176 -1.6655 21969TIP3 H222482 1.958 9.446 0.645 0.1396 0.4957 0.2423 21970TIP3 OH222483 6.996 6.363 2.494 0.1084 -0.8254 -1.2662 21970TIP3 H122484 7.070 6.338 2.439 0.6259 -3.2813 0.3643 21970TIP3 H222485 6.955 6.280 2.517 -1.7158 0.3148 -0.1379 21971TIP3 OH222486 1.618 5.820 12.307 0.0761 0.3199 -0.2139 21971TIP3 H122487 1.623 5.905 12.350 0.0572 -0.3706 1.2179 21971TIP3 H222488 1.706 5.783 12.317 0.0216 0.0783 -0.6102 21972TIP3 OH222489 9.572 10.842 11.375 0.1616 0.1751 -0.3116 21972TIP3 H122490 9.508 10.823 11.444 -2.4946 -0.2493 -2.6865 21972TIP3 H222491 9.614 10.923 11.403 -2.7684 1.5416 0.5967 21973TIP3 OH222492 0.886 0.954 8.843 0.0054 -0.6105 -0.3096 21973TIP3 H122493 0.948 0.900 8.892 1.5229 0.5372 -0.8766 21973TIP3 H222494 0.803 0.906 8.847 0.7213 -1.7869 1.1751 21974TIP3 OH222495 3.890 7.387 12.867 -0.0740 -0.6656 -0.2904 21974TIP3 H122496 3.877 7.414 12.776 -0.6182 -0.2336 -0.0854 21974TIP3 H222497 3.975 7.424 12.892 -1.5138 2.3719 0.5228 21975TIP3 OH222498 6.420 4.571 3.854 0.9735 -0.1236 -0.0591 21975TIP3 H122499 6.340 4.621 3.871 2.0253 0.8775 2.4750 21975TIP3 H222500 6.476 4.630 3.804 0.8316 -0.1488 -0.2487 21976TIP3 OH222501 1.730 2.455 9.204 -0.2301 0.3378 -0.2734 21976TIP3 H122502 1.673 2.522 9.166 0.6821 1.2800 -0.0295 21976TIP3 H222503 1.807 2.503 9.233 -0.1760 -0.6207 1.2434 21977TIP3 OH222504 7.805 3.844 4.224 -0.0016 0.3525 0.6127 21977TIP3 H122505 7.873 3.828 4.289 0.0162 -0.1494 0.4811 21977TIP3 H222506 7.738 3.894 4.271 1.4086 2.8054 0.1668 21978TIP3 OH222507 2.276 5.837 4.900 0.6794 -0.4367 -0.3552 21978TIP3 H122508 2.218 5.898 4.855 0.3236 -0.0809 0.5637 21978TIP3 H222509 2.219 5.765 4.927 0.4976 0.1866 1.0674 21979TIP3 OH222510 3.089 5.342 4.299 0.1536 0.3658 -0.0462 21979TIP3 H122511 3.134 5.307 4.375 2.3630 1.5727 -0.6959 21979TIP3 H222512 3.066 5.432 4.323 -0.6179 0.2430 -0.2656 21980TIP3 OH222513 10.943 5.596 1.581 -0.1775 0.2133 0.0159 21980TIP3 H122514 10.943 5.541 1.503 -0.0560 -1.1664 0.9540 21980TIP3 H222515 11.035 5.601 1.607 -0.2272 0.5764 0.1276 21981TIP3 OH222516 9.521 9.743 11.434 0.4319 -0.1806 0.5027 21981TIP3 H122517 9.490 9.832 11.419 1.1909 -0.2856 -2.2210 21981TIP3 H222518 9.441 9.691 11.446 -0.3161 0.2949 -1.8463 21982TIP3 OH222519 4.980 7.126 0.368 -0.7040 0.1990 0.3180 21982TIP3 H122520 4.940 7.040 0.357 -0.6368 0.2099 -0.0177 21982TIP3 H222521 4.920 7.186 0.325 -0.7464 0.3186 0.5441 21983TIP3 OH222522 10.175 1.366 12.812 -0.4908 0.2097 0.3006 21983TIP3 H122523 10.113 1.296 12.830 0.4926 -0.3612 1.6365 21983TIP3 H222524 10.174 1.420 12.892 -0.1942 0.9054 -0.1556 21984TIP3 OH222525 8.006 5.612 2.527 -0.1350 -0.1322 -0.3720 21984TIP3 H122526 7.983 5.522 2.551 -1.2790 0.6739 1.8623 21984TIP3 H222527 7.923 5.654 2.505 0.4555 0.2614 -1.9662 21985TIP3 OH222528 10.468 3.135 12.467 -0.2762 0.2301 0.2899 21985TIP3 H122529 10.417 3.056 12.484 -0.2663 0.0223 -0.5867 21985TIP3 H222530 10.413 3.187 12.409 0.2970 0.2294 -0.2670 21986TIP3 OH222531 8.323 11.330 13.205 -0.0411 0.3231 -0.6714 21986TIP3 H122532 8.394 11.266 13.215 0.8264 1.6352 4.1418 21986TIP3 H222533 8.360 11.399 13.151 1.8535 0.2249 0.4033 21987TIP3 OH222534 4.793 1.741 11.051 0.0214 -0.1597 0.1885 21987TIP3 H122535 4.833 1.663 11.014 -1.7642 -0.8856 -0.3492 21987TIP3 H222536 4.858 1.775 11.112 1.0373 -1.7857 0.0766 21988TIP3 OH222537 8.984 9.783 9.293 0.3095 0.1160 -0.2113 21988TIP3 H122538 9.022 9.858 9.249 0.6324 0.6204 0.9090 21988TIP3 H222539 8.959 9.815 9.379 -1.3510 -0.5632 -0.3890 21989TIP3 OH222540 6.955 7.725 4.431 0.5221 -0.3178 -0.0683 21989TIP3 H122541 7.030 7.667 4.415 -0.0346 -1.9137 2.4723 21989TIP3 H222542 6.894 7.672 4.482 -0.6299 2.1242 1.2800 21990TIP3 OH222543 10.627 0.079 12.629 -0.4403 0.1927 -0.3855 21990TIP3 H122544 10.705 0.076 12.684 -0.4923 -3.1833 -0.3325 21990TIP3 H222545 10.661 0.090 12.540 0.1234 -0.9655 -0.3315 21991TIP3 OH222546 7.179 4.774 4.285 -0.9117 -0.6864 -0.5993 21991TIP3 H122547 7.193 4.743 4.196 -0.8622 -1.5484 -0.3040 21991TIP3 H222548 7.266 4.771 4.325 -1.0444 -0.9728 -0.3232 21992TIP3 OH222549 8.265 10.846 0.380 -0.4096 0.2956 -0.9661 21992TIP3 H122550 8.270 10.800 0.464 3.0432 1.2390 -0.4906 21992TIP3 H222551 8.255 10.938 0.404 -0.2231 0.4894 -1.6201 21993TIP3 OH222552 6.985 0.432 12.627 -0.2138 0.6541 -0.4702 21993TIP3 H122553 7.060 0.433 12.568 -1.0396 -1.8845 -1.7123 21993TIP3 H222554 6.928 0.363 12.592 -1.4270 0.0156 2.4808 21994TIP3 OH222555 11.394 3.840 10.585 -0.3658 0.1666 0.0630 21994TIP3 H122556 11.446 3.920 10.586 -2.0013 1.3595 -1.8193 21994TIP3 H222557 11.383 3.820 10.492 -2.9953 -0.1470 0.3669 21995TIP3 OH222558 1.800 3.824 2.671 -0.1825 0.2280 -0.3402 21995TIP3 H122559 1.803 3.748 2.613 -0.9153 -0.9440 1.0949 21995TIP3 H222560 1.718 3.867 2.649 -1.1188 -0.9581 0.6650 21996TIP3 OH222561 11.278 10.224 12.264 -0.1254 0.0298 0.1136 21996TIP3 H122562 11.343 10.153 12.256 0.4213 0.6724 -1.9106 21996TIP3 H222563 11.235 10.208 12.347 3.1563 0.0128 1.9876 21997TIP3 OH222564 3.356 5.637 11.286 -0.6951 -0.3291 0.1151 21997TIP3 H122565 3.343 5.606 11.196 -2.3011 -1.3721 0.6661 21997TIP3 H222566 3.269 5.635 11.325 -0.2808 1.5189 1.2865 21998TIP3 OH222567 2.668 4.191 13.336 -0.1996 0.7504 0.7842 21998TIP3 H122568 2.670 4.096 13.351 -0.9957 0.9141 2.1009 21998TIP3 H222569 2.743 4.208 13.278 -0.0924 -0.6824 0.4695 21999TIP3 OH222570 4.733 1.808 12.126 -0.7519 0.4174 0.0416 21999TIP3 H122571 4.774 1.840 12.046 -0.1679 1.7113 0.8460 21999TIP3 H222572 4.759 1.869 12.194 -0.3593 -1.2352 1.4658 22000TIP3 OH222573 0.594 11.341 0.949 0.6594 -0.3622 0.2347 22000TIP3 H122574 0.611 11.376 0.861 -0.2409 -0.2185 0.1088 22000TIP3 H222575 0.632 11.406 1.008 0.6940 -0.1290 -0.0370 22001TIP3 OH222576 4.422 2.545 1.624 -0.1962 0.0200 0.2166 22001TIP3 H122577 4.367 2.609 1.669 -0.0981 -0.5417 1.1575 22001TIP3 H222578 4.385 2.460 1.647 -0.8681 -0.2677 -1.7286 22002TIP3 OH222579 8.019 7.011 10.533 0.3986 -0.0131 0.2621 22002TIP3 H122580 8.030 7.030 10.440 1.8893 0.4197 0.5062 22002TIP3 H222581 8.046 7.091 10.577 0.9555 -0.6487 1.1045 22003TIP3 OH222582 3.873 2.997 12.695 -0.1469 -0.5188 -0.1007 22003TIP3 H122583 3.838 2.911 12.718 -2.2958 0.1319 -0.7595 22003TIP3 H222584 3.940 2.979 12.629 -0.8409 -1.6716 -0.5195 22004TIP3 OH222585 4.251 9.580 10.812 -0.1660 -0.1865 0.4912 22004TIP3 H122586 4.293 9.498 10.834 -1.7440 -0.4844 2.7610 22004TIP3 H222587 4.163 9.555 10.783 0.8550 0.4254 -3.8744 22005TIP3 OH222588 8.080 9.597 0.657 -0.4517 0.0983 0.6279 22005TIP3 H122589 8.010 9.632 0.603 -1.0781 -1.2297 0.5377 22005TIP3 H222590 8.143 9.560 0.595 0.0035 0.6793 0.7342 22006TIP3 OH222591 0.466 8.587 1.716 -0.3578 0.1326 0.0537 22006TIP3 H122592 0.370 8.591 1.717 -0.3380 0.7093 0.5857 22006TIP3 H222593 0.491 8.641 1.641 -0.4495 -0.2210 -0.2364 22007TIP3 OH222594 7.403 4.463 10.254 0.4941 0.0097 -0.2683 22007TIP3 H122595 7.451 4.535 10.295 0.6049 -0.1140 -0.1813 22007TIP3 H222596 7.374 4.499 10.170 1.6301 -0.2454 -0.7851 22008TIP3 OH222597 10.915 3.888 12.561 0.6459 0.3129 0.1643 22008TIP3 H122598 10.828 3.850 12.570 0.0252 1.1979 -1.5534 22008TIP3 H222599 10.927 3.899 12.466 1.2549 3.2545 0.4794 22009TIP3 OH222600 10.153 6.961 10.846 -0.1664 0.2524 0.0964 22009TIP3 H122601 10.152 6.901 10.921 0.7590 -0.6689 -0.6007 22009TIP3 H222602 10.244 6.991 10.841 0.0489 -0.5692 -1.3161 22010TIP3 OH222603 2.757 5.998 12.888 -0.1892 -0.2972 0.2541 22010TIP3 H122604 2.839 5.957 12.914 0.0233 0.1534 0.3044 22010TIP3 H222605 2.775 6.092 12.890 -0.4103 -0.2253 -0.7335 22011TIP3 OH222606 11.127 6.225 12.558 0.3769 0.7699 0.5561 22011TIP3 H122607 11.109 6.177 12.477 -1.0648 0.6035 0.9512 22011TIP3 H222608 11.182 6.298 12.531 3.0009 -1.2749 -0.0122 22012TIP3 OH222609 10.182 1.464 3.348 -0.0306 0.0048 0.4545 22012TIP3 H122610 10.251 1.524 3.374 0.2417 0.0756 -0.3923 22012TIP3 H222611 10.220 1.414 3.276 -1.1860 0.7243 -0.6899 22013TIP3 OH222612 7.316 10.572 12.081 -0.1758 -0.1452 -0.1906 22013TIP3 H122613 7.318 10.476 12.076 2.7201 -0.2245 0.6542 22013TIP3 H222614 7.273 10.590 12.164 -0.9764 -0.6782 -0.4727 22014TIP3 OH222615 1.550 10.327 2.561 -0.0790 -0.2920 0.3038 22014TIP3 H122616 1.636 10.369 2.563 -0.9143 1.5871 -0.7491 22014TIP3 H222617 1.506 10.357 2.640 -0.5283 0.5196 -0.2425 22015TIP3 OH222618 5.345 6.457 1.756 0.0250 0.0722 -0.7947 22015TIP3 H122619 5.287 6.532 1.750 -2.8105 -2.0475 -2.5182 22015TIP3 H222620 5.381 6.460 1.845 -1.6054 2.2680 -0.1449 22016TIP3 OH222621 1.451 6.001 9.312 -0.8056 -0.0036 -0.0156 22016TIP3 H122622 1.361 6.035 9.311 -0.2898 1.4399 -1.0645 22016TIP3 H222623 1.502 6.066 9.263 1.6448 1.4421 3.9628 22017TIP3 OH222624 9.070 4.738 12.087 -0.6234 0.1729 -0.0628 22017TIP3 H122625 9.111 4.678 12.024 -2.9270 -1.0879 -0.4761 22017TIP3 H222626 9.131 4.740 12.161 0.8272 -0.5012 -1.1691 22018TIP3 OH222627 9.946 11.143 0.155 0.0178 0.6748 -0.9347 22018TIP3 H122628 9.996 11.085 0.099 -1.3988 -0.2990 -1.2394 22018TIP3 H222629 9.978 11.125 0.244 -0.1239 -0.2757 -1.0742 22019TIP3 OH222630 2.817 2.412 13.482 0.7557 -0.3972 0.2844 22019TIP3 H122631 2.759 2.484 13.505 1.3722 -0.0211 0.6992 22019TIP3 H222632 2.825 2.361 13.564 2.0700 0.3130 0.6241 22020TIP3 OH222633 2.356 1.358 3.504 0.2529 0.2615 0.3295 22020TIP3 H122634 2.364 1.350 3.599 -0.4198 1.8937 0.5652 22020TIP3 H222635 2.442 1.388 3.475 0.8091 -1.3040 0.2382 22021TIP3 OH222636 2.731 11.063 3.729 0.1610 -0.6492 -0.2334 22021TIP3 H122637 2.783 11.052 3.650 0.0794 1.4130 -0.6468 22021TIP3 H222638 2.673 10.987 3.732 0.2501 -0.8198 -2.0782 22022TIP3 OH222639 4.805 7.703 9.870 0.0319 0.1906 -0.0796 22022TIP3 H122640 4.887 7.751 9.875 0.2298 -0.1385 -0.1209 22022TIP3 H222641 4.770 7.704 9.959 0.4723 -0.3406 0.1026 22023TIP3 OH222642 7.484 7.861 11.801 -0.1628 -0.2137 -0.0555 22023TIP3 H122643 7.490 7.782 11.747 0.6427 -1.2674 1.5157 22023TIP3 H222644 7.392 7.886 11.794 -0.0549 -0.1751 -2.0577 22024TIP3 OH222645 6.116 3.031 4.817 -0.0773 -0.4539 0.2483 22024TIP3 H122646 6.035 2.995 4.853 -0.6041 -0.5180 -0.9401 22024TIP3 H222647 6.151 2.962 4.761 0.1734 -0.0087 -0.1563 22025TIP3 OH222648 4.579 5.723 1.592 0.0761 -0.6816 0.3447 22025TIP3 H122649 4.607 5.750 1.505 -0.4774 -1.0681 0.0352 22025TIP3 H222650 4.624 5.640 1.608 -1.9437 -2.1116 -0.7952 22026TIP3 OH222651 0.487 10.741 3.706 -0.0050 0.4370 0.0374 22026TIP3 H122652 0.402 10.745 3.750 -0.7690 1.4638 -1.4455 22026TIP3 H222653 0.466 10.747 3.613 1.7863 2.1549 -0.3228 22027TIP3 OH222654 9.982 7.447 3.520 -0.4433 -0.0846 0.1434 22027TIP3 H122655 9.963 7.433 3.428 -1.3283 0.3146 0.2540 22027TIP3 H222656 10.026 7.533 3.523 1.1759 -0.8675 -0.0782 22028TIP3 OH222657 11.493 8.993 10.721 -0.2595 0.4995 -0.2999 22028TIP3 H122658 11.544 9.038 10.654 -1.7468 0.0527 -1.7981 22028TIP3 H222659 11.484 8.903 10.689 -0.5163 0.1130 0.7920 22029TIP3 OH222660 10.987 4.097 2.557 -0.0783 -0.1693 -0.4028 22029TIP3 H122661 10.982 4.162 2.488 -1.4120 0.4311 0.2200 22029TIP3 H222662 10.942 4.138 2.632 -0.9434 -1.7766 0.0133 22030TIP3 OH222663 4.517 3.493 1.323 0.4944 0.6748 -0.0832 22030TIP3 H122664 4.488 3.550 1.252 -1.8825 -0.8546 -0.4581 22030TIP3 H222665 4.472 3.526 1.400 0.4495 0.3596 0.0303 22031TIP3 OH222666 1.226 1.190 12.288 -0.6697 -0.2534 0.7162 22031TIP3 H122667 1.242 1.282 12.270 -0.4140 -0.3672 0.3376 22031TIP3 H222668 1.139 1.173 12.251 0.4973 -0.8729 -2.0054 22032TIP3 OH222669 7.756 7.534 11.903 0.4004 -0.8544 0.0689 22032TIP3 H122670 7.684 7.479 11.874 -0.1672 -0.7109 1.1669 22032TIP3 H222671 7.835 7.486 11.876 -0.0833 -0.9175 -1.3048 22033TIP3 OH222672 1.783 0.073 3.734 0.5013 0.0519 -0.5406 22033TIP3 H122673 1.706 0.027 3.768 0.9832 0.5613 1.3554 22033TIP3 H222674 1.852 0.052 3.797 1.3881 1.2501 -1.0954 22034TIP3 OH222675 6.579 3.042 9.233 0.3030 0.3206 -0.0328 22034TIP3 H122676 6.534 2.957 9.232 -0.8236 0.8826 0.3480 22034TIP3 H222677 6.514 3.103 9.197 -0.4304 1.6939 3.2421 22035TIP3 OH222678 7.521 8.999 0.216 0.0374 -0.0293 -0.4251 22035TIP3 H122679 7.558 9.082 0.187 -0.2637 0.3002 0.1122 22035TIP3 H222680 7.571 8.976 0.294 -1.1054 0.6035 0.5201 22036TIP3 OH222681 1.505 3.518 11.318 -0.1062 0.6869 0.0876 22036TIP3 H122682 1.411 3.524 11.298 -0.2592 -0.3458 0.4570 22036TIP3 H222683 1.540 3.464 11.247 0.5410 2.4199 -1.0010 22037TIP3 OH222684 8.428 5.395 2.011 -0.0375 0.4465 -0.3061 22037TIP3 H122685 8.519 5.399 2.039 0.3043 -0.4470 -1.2315 22037TIP3 H222686 8.379 5.375 2.090 0.5215 1.2394 0.2616 22038TIP3 OH222687 11.044 9.509 0.498 0.0405 -0.1976 0.1069 22038TIP3 H122688 11.041 9.419 0.533 -0.0034 -0.4784 -0.5987 22038TIP3 H222689 10.952 9.534 0.492 0.0443 -0.1797 0.1191 22039TIP3 OH222690 7.760 2.955 8.576 0.2228 -0.0431 -0.1224 22039TIP3 H122691 7.678 3.006 8.577 0.7421 0.8428 1.3056 22039TIP3 H222692 7.793 2.964 8.487 -0.6576 0.5719 -0.4014 22040TIP3 OH222693 6.499 11.488 9.581 0.6764 0.4955 -0.0286 22040TIP3 H122694 6.507 11.401 9.620 -0.9654 -0.0533 -0.7852 22040TIP3 H222695 6.507 11.548 9.655 -2.0924 -0.4877 1.2275 22041TIP3 OH222696 9.838 1.595 9.711 -0.1795 0.3169 0.2178 22041TIP3 H122697 9.932 1.583 9.722 0.0876 1.2488 -0.9452 22041TIP3 H222698 9.827 1.625 9.621 -1.7736 -1.6478 -0.3236 22042TIP3 OH222699 1.926 7.072 0.983 -0.1923 -0.5583 -0.6701 22042TIP3 H122700 2.004 7.020 1.000 1.5320 2.3250 1.0794 22042TIP3 H222701 1.931 7.145 1.044 -2.0720 2.0280 -3.2802 22043TIP3 OH222702 8.751 5.287 11.840 -0.0726 0.0249 -0.6481 22043TIP3 H122703 8.824 5.338 11.804 0.9292 -0.6362 0.3783 22043TIP3 H222704 8.793 5.215 11.888 -1.4286 -1.2968 -1.3486 22044TIP3 OH222705 5.086 2.415 1.820 -0.3197 -0.2562 0.1421 22044TIP3 H122706 5.087 2.421 1.916 2.8872 1.8738 0.1031 22044TIP3 H222707 5.090 2.321 1.802 -2.0951 -0.7661 1.9992 22045TIP3 OH222708 6.275 1.539 0.686 -0.2825 -0.2578 -0.1824 22045TIP3 H122709 6.363 1.575 0.690 -0.8571 1.1282 0.5800 22045TIP3 H222710 6.264 1.493 0.769 -0.4846 0.0817 -0.0201 22046TIP3 OH222711 9.026 6.336 2.349 0.6840 -0.1125 -0.0478 22046TIP3 H122712 9.084 6.334 2.425 -0.3150 0.5471 0.7654 22046TIP3 H222713 9.005 6.429 2.337 0.6469 -0.2303 -0.9976 22047TIP3 OH222714 10.314 7.654 3.529 0.1440 0.0131 0.0341 22047TIP3 H122715 10.377 7.725 3.544 0.1899 -0.1433 0.6280 22047TIP3 H222716 10.228 7.697 3.533 0.1939 0.1299 -0.1797 22048TIP3 OH222717 1.362 7.988 9.630 -0.9660 -0.4314 0.2219 22048TIP3 H122718 1.356 7.902 9.588 0.1887 -0.8131 0.8177 22048TIP3 H222719 1.456 8.004 9.641 -1.1947 0.4158 1.1288 22049TIP3 OH222720 11.427 6.114 0.096 0.9691 0.5348 -0.1333 22049TIP3 H122721 11.376 6.107 0.015 -0.8049 -1.2610 1.0289 22049TIP3 H222722 11.519 6.109 0.068 0.4127 0.6139 -2.0600 22050TIP3 OH222723 7.061 11.544 8.878 -0.4093 0.0274 0.3763 22050TIP3 H122724 7.011 11.602 8.935 0.8459 1.2538 0.2889 22050TIP3 H222725 7.149 11.581 8.878 0.0774 -1.0571 -0.8513 22051TIP3 OH222726 7.383 4.090 3.622 -0.2799 0.0049 -0.2652 22051TIP3 H122727 7.349 4.082 3.533 -1.3595 2.6017 -0.1612 22051TIP3 H222728 7.472 4.123 3.611 -0.4958 0.5555 -0.4018 22052TIP3 OH222729 1.198 0.552 13.408 0.1843 0.0156 1.2883 22052TIP3 H122730 1.120 0.607 13.413 -1.8288 -2.4118 -0.7480 22052TIP3 H222731 1.250 0.591 13.337 0.8441 1.5286 2.5250 22053TIP3 OH222732 4.394 3.775 2.473 -0.6136 0.0115 -0.1620 22053TIP3 H122733 4.342 3.702 2.439 1.1942 -1.3947 -0.0711 22053TIP3 H222734 4.461 3.791 2.406 2.4978 -2.2616 2.0882 22054TIP3 OH222735 11.198 1.266 12.416 0.0127 -0.2937 -0.3269 22054TIP3 H122736 11.243 1.204 12.359 2.0097 0.4584 0.3350 22054TIP3 H222737 11.260 1.283 12.487 -1.1076 1.2479 0.3429 22055TIP3 OH222738 7.761 6.032 4.863 0.1953 -0.0158 0.2272 22055TIP3 H122739 7.808 5.975 4.802 -0.5445 0.9462 -1.3087 22055TIP3 H222740 7.714 5.972 4.920 0.3539 -0.9608 -0.6029 22056TIP3 OH222741 6.043 10.728 12.463 0.0762 -0.3091 -0.2696 22056TIP3 H122742 6.088 10.644 12.466 -0.0571 -0.3960 -0.7222 22056TIP3 H222743 6.114 10.792 12.472 0.0544 -0.4805 1.3298 22057TIP3 OH222744 1.375 6.192 13.278 0.0769 0.3653 -0.3400 22057TIP3 H122745 1.371 6.140 13.198 -2.3483 -2.1463 1.2194 22057TIP3 H222746 1.292 6.239 13.280 -1.7445 -2.5520 2.3087 22058TIP3 OH222747 9.500 1.994 3.241 0.1894 0.0785 -0.4386 22058TIP3 H122748 9.489 1.917 3.186 2.6425 0.5292 -1.7276 22058TIP3 H222749 9.473 2.067 3.185 -1.1661 0.2615 0.4200 22059TIP3 OH222750 2.208 1.962 11.200 0.2315 -0.0964 -0.1328 22059TIP3 H122751 2.166 1.920 11.275 0.8792 1.1006 0.9241 22059TIP3 H222752 2.140 1.963 11.132 -1.4736 1.6665 1.4635 22060TIP3 OH222753 1.028 4.068 11.082 0.2204 0.1272 -0.1568 22060TIP3 H122754 1.027 4.160 11.108 -0.1472 -0.0128 0.3561 22060TIP3 H222755 0.935 4.042 11.084 0.0869 0.2805 -2.2747 22061TIP3 OH222756 10.093 0.344 8.654 -0.6146 -0.5814 0.4995 22061TIP3 H122757 10.057 0.360 8.567 0.1179 1.6217 0.5292 22061TIP3 H222758 10.180 0.306 8.638 0.6410 2.2106 0.0773 22062TIP3 OH222759 6.925 1.495 2.601 0.0671 -0.1026 -0.4397 22062TIP3 H122760 6.852 1.498 2.663 1.1084 2.2935 0.8297 22062TIP3 H222761 6.884 1.482 2.516 -1.8301 0.7273 0.2907 22063TIP3 OH222762 11.548 10.138 3.887 0.4347 -0.1023 0.1815 22063TIP3 H122763 11.510 10.066 3.835 -1.3088 1.5044 -0.8774 22063TIP3 H222764 11.613 10.177 3.829 0.4039 0.0227 0.2314 22064TIP3 OH222765 2.560 8.131 11.475 0.3517 0.2197 -0.1297 22064TIP3 H122766 2.599 8.104 11.557 0.9849 1.8310 0.1517 22064TIP3 H222767 2.633 8.170 11.426 -0.0812 -0.4162 -1.3174 22065TIP3 OH222768 4.210 5.130 10.824 0.4247 -0.1564 -0.0308 22065TIP3 H122769 4.176 5.084 10.901 -0.3108 1.2769 0.5312 22065TIP3 H222770 4.290 5.171 10.854 -0.0476 0.7006 0.0923 22066TIP3 OH222771 4.996 2.597 12.985 0.0480 -0.1546 0.0118 22066TIP3 H122772 5.012 2.643 12.903 0.0566 0.5781 0.4191 22066TIP3 H222773 5.044 2.648 13.051 1.1063 -1.4485 0.2812 22067TIP3 OH222774 8.012 7.037 9.470 -0.2318 0.1144 -0.0943 22067TIP3 H122775 8.103 7.008 9.469 -0.3974 -0.4501 -1.4110 22067TIP3 H222776 8.009 7.108 9.406 -1.4506 -2.5284 -3.2511 22068TIP3 OH222777 9.775 5.105 11.461 0.0782 0.0757 -0.3880 22068TIP3 H122778 9.799 5.195 11.481 -0.0514 -0.1427 0.8137 22068TIP3 H222779 9.856 5.064 11.432 0.0502 0.6703 -1.3761 22069TIP3 OH222780 7.071 2.043 12.203 -0.2201 -0.3481 -0.2610 22069TIP3 H122781 7.116 2.103 12.145 1.0546 0.9583 1.9278 22069TIP3 H222782 6.978 2.056 12.184 0.1225 0.6469 -1.3802 22070TIP3 OH222783 0.917 4.584 0.838 -0.0521 0.0007 -0.2429 22070TIP3 H122784 0.918 4.659 0.779 -1.6095 -1.0299 -1.6544 22070TIP3 H222785 0.830 4.586 0.878 -0.2097 -1.2071 -0.5125 22071TIP3 OH222786 8.019 8.295 12.518 -0.1277 -0.4547 -0.6329 22071TIP3 H122787 7.986 8.272 12.431 -0.3516 -0.4196 -0.5598 22071TIP3 H222788 8.103 8.337 12.502 -0.9469 1.1715 -0.9749 22072TIP3 OH222789 7.721 4.623 12.369 -0.0471 0.0256 0.2928 22072TIP3 H122790 7.776 4.577 12.306 -0.7902 -0.8913 0.2946 22072TIP3 H222791 7.683 4.696 12.320 -0.3167 -0.4568 -0.2184 22073TIP3 OH222792 9.080 1.582 2.564 -0.2426 -0.1431 -0.1871 22073TIP3 H122793 9.081 1.486 2.572 1.5591 -0.0630 0.9776 22073TIP3 H222794 9.134 1.613 2.636 -0.7737 1.7750 -0.5642 22074TIP3 OH222795 2.241 5.536 11.335 0.6300 0.1411 0.6783 22074TIP3 H122796 2.333 5.548 11.358 0.2260 0.8170 2.0249 22074TIP3 H222797 2.211 5.622 11.306 0.3025 0.0488 0.7318 22075TIP3 OH222798 3.788 6.377 9.683 0.0867 -0.6479 -0.1066 22075TIP3 H122799 3.717 6.439 9.701 0.1723 -0.8643 1.0929 22075TIP3 H222800 3.864 6.416 9.725 0.0460 -1.7674 1.0692 22076TIP3 OH222801 7.233 3.279 13.409 -0.1208 1.1758 0.5141 22076TIP3 H122802 7.245 3.248 13.319 -2.3289 -0.4830 0.6945 22076TIP3 H222803 7.141 3.305 13.412 -0.3018 0.4540 2.4966 22077TIP3 OH222804 5.696 5.076 10.324 -0.5225 -0.0908 0.0057 22077TIP3 H122805 5.726 5.118 10.405 2.0427 -0.3201 -0.7489 22077TIP3 H222806 5.749 4.997 10.316 -0.7768 -0.1253 -1.8470 22078TIP3 OH222807 1.859 1.572 13.173 0.0217 0.0919 -0.0463 22078TIP3 H122808 1.862 1.666 13.188 -0.4922 0.2098 -0.6343 22078TIP3 H222809 1.774 1.545 13.207 0.6211 -0.3549 1.1448 22079TIP3 OH222810 10.603 7.928 12.119 0.3714 -0.0429 0.5673 22079TIP3 H122811 10.546 7.961 12.049 1.0423 -0.7725 -0.3434 22079TIP3 H222812 10.546 7.922 12.196 -0.4579 0.4685 0.0043 22080TIP3 OH222813 1.962 2.923 12.853 -0.6100 0.5934 0.1941 22080TIP3 H122814 1.944 2.842 12.805 -2.4356 1.4908 -0.7517 22080TIP3 H222815 1.976 2.988 12.784 0.8182 1.1230 0.9497 22081TIP3 OH222816 6.624 8.824 12.336 -0.7144 -0.5129 -0.0684 22081TIP3 H122817 6.713 8.817 12.371 -1.1881 -0.5769 1.1697 22081TIP3 H222818 6.616 8.916 12.311 -0.6326 -0.2749 0.7546 22082TIP3 OH222819 7.656 8.023 10.926 0.5500 -0.1116 0.8628 22082TIP3 H122820 7.627 8.108 10.893 -0.3285 -1.1045 -1.0481 22082TIP3 H222821 7.591 8.000 10.993 0.0560 0.1482 0.4763 22083TIP3 OH222822 8.745 5.744 11.744 -0.1363 -0.7610 0.0407 22083TIP3 H122823 8.650 5.740 11.748 -0.0912 -1.5749 0.5835 22083TIP3 H222824 8.773 5.745 11.836 0.3897 -0.9623 -0.1155 22084TIP3 OH222825 7.698 4.816 0.960 0.2407 0.0809 0.1524 22084TIP3 H122826 7.707 4.848 0.870 0.7619 -1.1845 -0.2605 22084TIP3 H222827 7.618 4.858 0.993 -2.3041 -2.4332 -2.2499 22085TIP3 OH222828 0.322 4.939 0.706 -0.5908 0.0496 0.1144 22085TIP3 H122829 0.252 4.874 0.711 -0.4609 -0.0388 1.2943 22085TIP3 H222830 0.289 5.015 0.754 -1.2552 1.4159 -2.3606 22086TIP3 OH222831 8.527 1.633 12.248 0.2971 0.9365 -0.1195 22086TIP3 H122832 8.473 1.583 12.186 0.3091 0.3193 0.3585 22086TIP3 H222833 8.464 1.674 12.307 0.3449 0.0433 0.5697 22087TIP3 OH222834 2.353 9.520 2.941 0.5361 0.3885 -0.0751 22087TIP3 H122835 2.400 9.511 2.858 -0.3175 1.3049 -0.6850 22087TIP3 H222836 2.315 9.608 2.936 -1.2547 -0.3370 0.3806 22088TIP3 OH222837 10.869 3.848 0.705 -0.3371 -0.2340 -0.7178 22088TIP3 H122838 10.886 3.856 0.611 0.3427 -1.3007 -0.6968 22088TIP3 H222839 10.844 3.757 0.717 -0.4089 -0.1032 0.1482 22089TIP3 OH222840 10.163 10.340 10.095 0.1526 -0.3008 -0.0014 22089TIP3 H122841 10.144 10.326 10.188 0.6495 -0.5306 0.0725 22089TIP3 H222842 10.128 10.427 10.076 -0.9299 -0.6996 0.1217 22090TIP3 OH222843 1.009 2.276 1.921 -0.0525 -0.4919 -0.1229 22090TIP3 H122844 0.931 2.225 1.900 0.7467 -1.4061 -0.9878 22090TIP3 H222845 0.985 2.367 1.901 -0.9543 -0.7320 -0.1742 22091TIP3 OH222846 7.673 3.597 11.991 -0.0054 -0.2276 -0.0226 22091TIP3 H122847 7.756 3.620 12.033 0.0117 0.2552 -0.3174 22091TIP3 H222848 7.698 3.573 11.901 -0.1256 -0.5877 0.0392 22092TIP3 OH222849 1.239 6.173 2.835 0.1827 -0.0410 0.3615 22092TIP3 H122850 1.286 6.109 2.781 -0.7122 0.8737 -1.5948 22092TIP3 H222851 1.171 6.208 2.777 -1.1498 0.6663 2.2544 22093TIP3 OH222852 0.712 7.948 1.644 -0.2634 -0.1890 -0.0947 22093TIP3 H122853 0.729 7.965 1.737 1.1569 -0.0212 -0.3507 22093TIP3 H222854 0.643 8.009 1.620 -0.5538 -0.1495 0.8263 22094TIP3 OH222855 7.341 8.553 0.789 0.1344 0.5569 -0.0786 22094TIP3 H122856 7.338 8.633 0.841 -1.7106 0.4683 0.0267 22094TIP3 H222857 7.290 8.490 0.839 -2.2571 0.6468 -2.1742 22095TIP3 OH222858 11.073 6.167 1.768 0.0038 -0.2408 0.6203 22095TIP3 H122859 11.058 6.073 1.765 2.3535 -0.6545 -1.1820 22095TIP3 H222860 11.147 6.178 1.828 1.9245 -0.0239 -1.6159 22096TIP3 OH222861 11.014 1.080 0.024 -0.0614 0.1770 -0.1711 22096TIP3 H122862 11.064 1.078 0.106 -1.3106 1.5633 0.6908 22096TIP3 H222863 10.951 1.008 0.033 1.0315 -0.9099 -0.8098 22097TIP3 OH222864 4.671 0.906 1.129 0.0854 0.3959 0.0947 22097TIP3 H122865 4.731 0.832 1.133 1.2890 1.1972 -1.4904 22097TIP3 H222866 4.610 0.884 1.058 -0.0464 0.5725 0.1527 22098TIP3 OH222867 10.669 11.072 3.897 -0.1385 0.2958 0.3200 22098TIP3 H122868 10.708 11.044 3.814 0.8443 1.1233 0.4806 22098TIP3 H222869 10.628 11.156 3.877 -0.0831 0.3940 0.6189 22099TIP3 OH222870 10.126 1.772 2.610 -0.3000 -0.3243 0.2115 22099TIP3 H122871 10.175 1.838 2.659 -1.0462 -0.5726 1.3421 22099TIP3 H222872 10.131 1.693 2.664 -1.1493 -0.6104 -0.1032 22100TIP3 OH222873 8.043 8.494 1.699 -0.0826 0.1801 0.3505 22100TIP3 H122874 8.048 8.411 1.747 -1.7306 -1.0243 -1.3809 22100TIP3 H222875 8.115 8.490 1.637 -0.4622 -0.2222 -0.0748 22101TIP3 OH222876 5.240 9.993 1.490 -0.1029 -0.4451 0.4840 22101TIP3 H122877 5.192 9.915 1.519 -3.3006 -0.6252 -4.1678 22101TIP3 H222878 5.316 9.958 1.443 -1.7006 -0.9906 -1.8779 22102TIP3 OH222879 2.693 4.378 13.547 0.5294 -0.2584 -0.4223 22102TIP3 H122880 2.762 4.332 13.594 1.3367 0.5020 -0.8369 22102TIP3 H222881 2.684 4.329 13.465 0.5743 -0.3481 -0.3750 22103TIP3 OH222882 11.231 3.659 13.149 -0.6782 -0.4583 -0.7375 22103TIP3 H122883 11.302 3.712 13.112 -0.4143 -1.4212 -1.6709 22103TIP3 H222884 11.204 3.706 13.228 0.8645 0.0418 -0.4760 22104TIP3 OH222885 5.292 1.543 13.385 -0.5601 -0.0481 -0.2050 22104TIP3 H122886 5.237 1.540 13.463 -0.9984 -2.5527 -0.5263 22104TIP3 H222887 5.334 1.629 13.388 0.6056 -0.6012 3.5803 22105TIP3 OH222888 8.700 6.506 9.442 0.7300 0.3828 -0.1499 22105TIP3 H122889 8.619 6.557 9.442 0.4612 0.0162 1.6592 22105TIP3 H222890 8.691 6.446 9.368 0.2996 1.7763 -1.2599 22106TIP3 OH222891 6.676 10.026 11.344 -0.3642 0.1145 0.0543 22106TIP3 H122892 6.705 9.963 11.278 -0.1164 -1.9773 2.0409 22106TIP3 H222893 6.739 10.017 11.415 -3.0816 -1.1622 2.5121 22107TIP3 OH222894 2.794 1.774 1.742 -0.1110 0.1435 0.1968 22107TIP3 H122895 2.824 1.863 1.725 2.4277 -0.5762 0.4653 22107TIP3 H222896 2.850 1.743 1.814 -1.9122 -1.1968 1.1149 22108TIP3 OH222897 0.588 5.888 9.099 1.1251 -0.1708 0.4341 22108TIP3 H122898 0.655 5.864 9.163 0.3459 0.4945 1.5363 22108TIP3 H222899 0.573 5.808 9.049 -0.1000 -1.5214 2.7987 22109TIP3 OH222900 1.941 10.331 4.022 -0.2180 -0.4724 0.5245 22109TIP3 H122901 1.955 10.419 3.987 1.1287 0.1679 2.4357 22109TIP3 H222902 1.859 10.302 3.984 0.7826 0.3564 -2.5396 22110TIP3 OH222903 6.999 5.912 2.027 -0.1226 0.5645 -0.4178 22110TIP3 H122904 7.087 5.875 2.031 -0.4736 -0.3093 -0.5669 22110TIP3 H222905 6.977 5.933 2.118 0.1160 0.5086 -0.3477 22111TIP3 OH222906 3.934 11.615 10.264 -0.5676 -0.5333 0.3941 22111TIP3 H122907 4.025 11.619 10.235 -0.1956 -1.1273 1.4459 22111TIP3 H222908 3.896 11.542 10.214 0.1538 -1.7599 1.5762 22112TIP3 OH222909 2.249 11.318 3.411 0.1476 -0.3404 0.3056 22112TIP3 H122910 2.266 11.251 3.478 -3.1731 -1.2641 0.3911 22112TIP3 H222911 2.199 11.385 3.457 -1.7274 -0.7320 -1.0264 22113TIP3 OH222912 4.391 2.437 0.289 0.2516 -0.0716 0.2629 22113TIP3 H122913 4.348 2.392 0.217 -1.0232 0.6148 0.5630 22113TIP3 H222914 4.482 2.446 0.262 -0.1093 -0.2623 -1.0418 22114TIP3 OH222915 1.136 5.399 11.443 -0.4310 -0.0876 0.1130 22114TIP3 H122916 1.214 5.347 11.462 -1.1220 -1.9297 -1.8021 22114TIP3 H222917 1.142 5.473 11.504 1.7417 -1.2165 1.4004 22115TIP3 OH222918 8.207 9.721 1.693 -0.0497 0.4672 0.5286 22115TIP3 H122919 8.199 9.732 1.788 1.2287 -0.6132 0.7906 22115TIP3 H222920 8.262 9.643 1.683 0.0322 0.7115 -1.1013 22116TIP3 OH222921 9.949 8.468 9.665 0.2322 0.0465 -0.3849 22116TIP3 H122922 9.936 8.488 9.758 -1.0342 -4.4464 0.6189 22116TIP3 H222923 10.043 8.449 9.658 -0.1990 -3.1971 1.0073 22117TIP3 OH222924 10.704 5.297 4.967 -0.4263 0.0377 0.1977 22117TIP3 H122925 10.790 5.310 4.928 -1.2941 2.6022 -1.0523 22117TIP3 H222926 10.698 5.362 5.037 -0.1551 -2.3376 2.5969 22118TIP3 OH222927 10.367 2.211 3.819 0.6057 -0.2717 -0.2616 22118TIP3 H122928 10.405 2.267 3.886 -2.2705 -1.2137 2.4317 22118TIP3 H222929 10.440 2.161 3.784 2.4494 1.3924 1.0437 22119TIP3 OH222930 5.998 9.236 12.641 0.4798 0.0950 -0.6014 22119TIP3 H122931 5.977 9.312 12.696 -0.6201 -0.9897 0.5407 22119TIP3 H222932 6.094 9.235 12.639 0.5817 0.0798 1.4862 22120TIP3 OH222933 9.600 5.990 0.741 -0.0025 -0.0245 0.2889 22120TIP3 H122934 9.638 5.909 0.775 0.1276 0.3863 1.1443 22120TIP3 H222935 9.526 5.962 0.688 1.0939 -0.8047 -0.8824 22121TIP3 OH222936 8.631 7.092 9.729 -0.0533 -0.3397 0.4204 22121TIP3 H122937 8.688 7.019 9.753 -0.4198 -0.3496 1.3124 22121TIP3 H222938 8.607 7.132 9.813 0.5963 1.1569 -0.0833 22122TIP3 OH222939 9.862 5.284 2.095 0.1296 -0.0556 -0.3605 22122TIP3 H122940 9.873 5.234 2.014 2.2015 1.1993 -0.9343 22122TIP3 H222941 9.774 5.320 2.089 0.2405 0.0191 -2.0870 22123TIP3 OH222942 3.910 8.801 0.474 -0.0311 -0.2645 0.0631 22123TIP3 H122943 3.854 8.833 0.544 0.1672 -1.5765 0.8551 22123TIP3 H222944 3.970 8.874 0.456 -1.1098 0.6711 0.1136 22124TIP3 OH222945 7.970 6.099 0.844 0.2547 -0.0521 0.3393 22124TIP3 H122946 7.902 6.146 0.892 -0.1629 -1.1144 0.8091 22124TIP3 H222947 8.029 6.066 0.912 -0.8230 -2.3292 0.2539 22125TIP3 OH222948 10.377 6.850 8.456 -0.0196 0.0448 0.2507 22125TIP3 H122949 10.446 6.863 8.391 -0.0178 1.4633 0.5013 22125TIP3 H222950 10.412 6.784 8.516 0.2898 -0.7126 -0.7462 22126TIP3 OH222951 8.977 8.610 12.212 -0.1063 0.3513 0.3995 22126TIP3 H122952 8.907 8.667 12.245 -0.4598 -0.5648 1.3054 22126TIP3 H222953 8.931 8.546 12.157 0.4968 1.9516 -2.0778 22127TIP3 OH222954 2.580 9.551 8.888 -0.1519 -0.7883 0.1644 22127TIP3 H122955 2.653 9.574 8.945 0.2556 -0.0930 -0.6244 22127TIP3 H222956 2.557 9.462 8.913 0.9356 -0.9959 0.4623 22128TIP3 OH222957 10.119 2.745 13.082 -0.3136 0.3042 -0.7699 22128TIP3 H122958 10.138 2.811 13.015 0.4663 1.7050 0.7636 22128TIP3 H222959 10.205 2.719 13.114 -0.6928 0.9314 0.8461 22129TIP3 OH222960 11.209 3.317 12.860 0.1753 -0.2079 0.8217 22129TIP3 H122961 11.218 3.277 12.946 0.3201 0.7126 1.2565 22129TIP3 H222962 11.300 3.331 12.831 0.1423 -1.4129 0.0632 22130TIP3 OH222963 3.530 0.929 10.198 -0.4332 -0.1611 -0.5183 22130TIP3 H122964 3.472 0.856 10.178 0.2633 -0.4569 -1.5406 22130TIP3 H222965 3.535 0.979 10.116 0.2432 0.2079 -0.2593 22131TIP3 OH222966 9.947 6.487 11.144 0.6597 -0.3492 -0.1050 22131TIP3 H122967 10.035 6.456 11.122 0.8713 0.5828 -0.6006 22131TIP3 H222968 9.936 6.466 11.237 1.4520 -0.3580 -0.0095 22132TIP3 OH222969 7.965 1.870 3.083 0.0230 0.2099 -0.1886 22132TIP3 H122970 7.951 1.893 2.991 1.9505 -1.1860 -0.8997 22132TIP3 H222971 8.056 1.892 3.100 -0.3411 0.5584 1.4539 22133TIP3 OH222972 8.862 9.625 1.844 0.2262 0.3420 -0.3059 22133TIP3 H122973 8.938 9.631 1.785 1.8947 2.0405 1.8867 22133TIP3 H222974 8.897 9.644 1.931 -2.3662 -0.9465 1.1368 22134TIP3 OH222975 9.320 7.380 11.665 -0.2072 -0.0787 -0.1460 22134TIP3 H122976 9.361 7.329 11.596 2.1775 0.4549 0.7864 22134TIP3 H222977 9.337 7.332 11.746 -3.3684 -0.9500 0.1446 22135TIP3 OH222978 8.987 4.053 13.445 -0.3511 -0.3269 -0.4043 22135TIP3 H122979 8.951 4.108 13.514 0.8257 0.4975 -0.4050 22135TIP3 H222980 9.080 4.075 13.443 -0.3107 -0.4652 -2.1103 22136TIP3 OH222981 7.788 0.115 3.260 0.0923 -0.4454 0.4799 22136TIP3 H122982 7.801 0.191 3.317 -0.8082 0.3177 -0.2997 22136TIP3 H222983 7.786 0.151 3.172 0.1752 -1.4473 0.0530 22137TIP3 OH222984 11.254 8.491 1.443 -0.2286 0.2057 0.3550 22137TIP3 H122985 11.234 8.408 1.401 0.0072 -0.2567 1.1257 22137TIP3 H222986 11.239 8.474 1.537 0.0730 0.9516 0.5438 22138TIP3 OH222987 4.180 8.968 2.907 -0.0289 -0.3426 0.5339 22138TIP3 H122988 4.117 8.963 2.834 -1.2509 0.6470 1.4730 22138TIP3 H222989 4.191 8.878 2.934 -0.8206 -0.5757 0.1406 22139TIP3 OH222990 0.260 5.902 2.022 0.0465 -0.4043 -0.0697 22139TIP3 H122991 0.351 5.890 2.049 -0.3169 -1.5069 0.7503 22139TIP3 H222992 0.235 5.818 1.982 -0.4946 0.0203 -0.6446 22140TIP3 OH222993 0.682 7.619 12.306 0.3778 0.3417 0.0485 22140TIP3 H122994 0.640 7.534 12.312 2.1609 -0.8281 -2.4502 22140TIP3 H222995 0.721 7.633 12.393 -0.6491 -0.9455 0.7553 22141TIP3 OH222996 6.165 6.550 13.032 0.4664 -0.6160 0.5024 22141TIP3 H122997 6.178 6.457 13.012 2.8440 -0.5817 1.6210 22141TIP3 H222998 6.133 6.551 13.122 0.8813 -0.3489 0.6489 22142TIP3 OH222999 2.476 9.652 2.712 0.2333 -0.0828 -0.3768 22142TIP3 H123000 2.472 9.742 2.744 -0.1425 -0.7738 1.6717 22142TIP3 H223001 2.561 9.646 2.667 -0.0479 1.4622 -1.1641 22143TIP3 OH223002 9.342 1.607 2.745 -0.0060 -0.2081 0.0114 22143TIP3 H123003 9.286 1.651 2.809 -0.3320 0.4692 -0.7164 22143TIP3 H223004 9.401 1.676 2.714 0.3369 -0.5967 -0.2156 22144TIP3 OH223005 4.646 5.610 12.772 -0.0837 -0.1599 0.1424 22144TIP3 H123006 4.568 5.554 12.764 0.7289 -1.2427 -0.4399 22144TIP3 H223007 4.715 5.561 12.728 0.5933 1.4598 -0.7007 22145TIP3 OH223008 1.364 7.859 9.976 -0.0538 0.3978 -0.5172 22145TIP3 H123009 1.312 7.922 10.025 -1.5318 -0.6055 -0.7277 22145TIP3 H223010 1.309 7.835 9.901 0.6717 -0.7431 -0.7207 22146TIP3 OH223011 7.751 4.568 9.999 0.2268 -0.5521 -0.3583 22146TIP3 H123012 7.815 4.610 10.056 0.3704 -0.7726 -0.3581 22146TIP3 H223013 7.748 4.477 10.028 -1.0474 -0.2653 0.5114 22147TIP3 OH223014 2.727 10.695 0.161 0.2209 -0.3312 -0.6796 22147TIP3 H123015 2.809 10.664 0.123 0.5368 -1.3524 0.7383 22147TIP3 H223016 2.691 10.618 0.205 0.9657 1.1648 2.9134 22148TIP3 OH223017 1.451 8.493 1.427 -0.1291 -0.2380 -0.7535 22148TIP3 H123018 1.476 8.583 1.408 -0.1755 -0.4436 -1.8542 22148TIP3 H223019 1.408 8.498 1.513 -2.3954 1.2333 -1.8554 22149TIP3 OH223020 11.006 8.514 2.407 0.0578 0.6387 0.1363 22149TIP3 H123021 10.931 8.571 2.389 0.1615 0.8193 0.2677 22149TIP3 H223022 10.968 8.436 2.447 -0.2328 -0.0140 -1.3741 22150TIP3 OH223023 8.606 7.775 12.404 -0.0262 -0.3044 -0.1129 22150TIP3 H123024 8.545 7.823 12.459 -0.2764 0.9466 -1.4170 22150TIP3 H223025 8.552 7.742 12.332 0.5740 -0.4629 -0.4959 22151TIP3 OH223026 8.306 11.574 12.019 0.2952 0.6296 -0.6106 22151TIP3 H123027 8.399 11.557 12.036 -0.0590 0.9166 1.9751 22151TIP3 H223028 8.261 11.548 12.099 -1.9496 0.1145 -1.9363 22152TIP3 OH223029 10.485 4.866 0.917 -0.3312 0.1688 0.3852 22152TIP3 H123030 10.539 4.939 0.887 -1.3397 0.4006 -0.9455 22152TIP3 H223031 10.467 4.884 1.009 1.1534 0.5047 0.6329 22153TIP3 OH223032 9.542 4.938 11.041 0.2554 0.0844 0.6930 22153TIP3 H123033 9.629 4.899 11.035 -0.1704 -0.7242 -0.4495 22153TIP3 H223034 9.554 5.028 11.011 0.2841 -0.6979 -1.8160 22154TIP3 OH223035 8.255 1.608 9.486 0.6747 0.1929 0.3840 22154TIP3 H123036 8.286 1.677 9.427 0.7082 0.5188 0.7773 22154TIP3 H223037 8.161 1.603 9.470 1.0426 -1.5209 -1.5716 22155TIP3 OH223038 4.603 5.759 0.110 0.1048 0.3430 -0.3581 22155TIP3 H123039 4.519 5.713 0.112 0.0340 0.2512 -2.8696 22155TIP3 H223040 4.580 5.849 0.089 0.4054 1.2213 2.6365 22156TIP3 OH223041 7.668 10.839 10.423 -0.2590 -0.0758 -0.1187 22156TIP3 H123042 7.617 10.886 10.356 0.7582 3.8946 1.5565 22156TIP3 H223043 7.618 10.852 10.503 1.3201 0.3546 0.8386 22157TIP3 OH223044 4.278 9.848 3.652 -0.4537 -0.2666 0.7621 22157TIP3 H123045 4.215 9.776 3.650 -0.2159 -0.4772 0.8788 22157TIP3 H223046 4.299 9.864 3.560 -0.2000 -0.6157 0.7571 22158TIP3 OH223047 4.153 7.325 13.094 0.3383 0.1892 0.2710 22158TIP3 H123048 4.247 7.318 13.073 0.1731 -1.1448 -0.0979 22158TIP3 H223049 4.145 7.285 13.180 -0.0115 -0.4562 -0.0560 22159TIP3 OH223050 4.105 6.617 4.643 0.4469 -0.3185 -0.1935 22159TIP3 H123051 4.135 6.598 4.732 -0.1390 -1.3367 -0.2004 22159TIP3 H223052 4.077 6.708 4.647 0.7150 -0.2555 0.5819 22160TIP3 OH223053 0.537 7.103 11.030 -0.5275 -0.2464 0.1490 22160TIP3 H123054 0.503 7.063 10.950 -0.3325 -1.6242 0.7217 22160TIP3 H223055 0.631 7.089 11.026 -0.2079 1.7372 -0.4474 22161TIP3 OH223056 6.969 4.315 10.731 0.0855 0.3870 0.4808 22161TIP3 H123057 7.011 4.348 10.811 -1.3846 2.1282 0.6019 22161TIP3 H223058 6.927 4.233 10.758 -1.0558 1.3405 1.7536 22162TIP3 OH223059 10.689 4.556 2.125 -0.2934 0.4717 0.4325 22162TIP3 H123060 10.697 4.535 2.218 1.7215 -1.9606 -0.1872 22162TIP3 H223061 10.618 4.500 2.093 0.5834 -0.4977 0.1050 22163TIP3 OH223062 2.053 4.474 13.212 -0.9810 0.3397 0.1321 22163TIP3 H123063 2.043 4.381 13.231 1.3632 0.0686 0.3394 22163TIP3 H223064 2.047 4.479 13.116 0.0367 -0.2392 0.0174 22164TIP3 OH223065 3.573 1.385 13.004 -0.3666 -0.0178 -0.2289 22164TIP3 H123066 3.478 1.376 13.012 -0.5454 0.0524 -1.9270 22164TIP3 H223067 3.607 1.307 13.047 -1.3393 -1.4513 -1.8921 22165TIP3 OH223068 7.470 4.017 3.991 0.5110 0.5417 -0.4705 22165TIP3 H123069 7.501 3.958 3.921 -0.2251 1.4686 -1.6155 22165TIP3 H223070 7.416 3.961 4.046 1.7768 -0.4040 -0.1316 22166TIP3 OH223071 3.557 8.472 0.540 0.2895 0.0229 0.3664 22166TIP3 H123072 3.632 8.516 0.581 1.1553 -0.2815 -0.8377 22166TIP3 H223073 3.589 8.445 0.454 -1.1286 -0.3630 -0.0687 22167TIP3 OH223074 11.126 6.873 2.826 -0.0291 0.1047 -0.5157 22167TIP3 H123075 11.067 6.940 2.862 0.7170 1.6035 -1.9862 22167TIP3 H223076 11.149 6.819 2.902 -2.4438 0.1026 0.2880 22168TIP3 OH223077 0.145 5.112 11.764 0.0432 0.0657 -0.0458 22168TIP3 H123078 0.075 5.049 11.745 -0.4848 -0.2438 2.5528 22168TIP3 H223079 0.226 5.062 11.752 -0.3343 -0.8008 0.8579 22169TIP3 OH223080 8.946 11.514 10.527 -0.0698 -0.9266 -0.0178 22169TIP3 H123081 8.910 11.447 10.469 -0.1472 -1.5081 0.6861 22169TIP3 H223082 9.040 11.503 10.521 -0.0486 -0.4681 -0.6265 22170TIP3 OH223083 1.273 2.486 2.534 0.2737 -0.0102 0.0707 22170TIP3 H123084 1.367 2.500 2.532 0.5053 -1.2418 1.1226 22170TIP3 H223085 1.256 2.448 2.620 -1.2562 0.6110 0.0872 22171TIP3 OH223086 5.967 8.395 9.232 -0.1291 -0.0584 0.1111 22171TIP3 H123087 6.030 8.384 9.162 1.4251 -0.9422 1.5750 22171TIP3 H223088 5.920 8.312 9.236 0.3347 -0.3057 0.6004 22172TIP3 OH223089 8.297 7.868 1.157 -0.1492 -0.0615 0.0397 22172TIP3 H123090 8.222 7.832 1.204 -1.3056 1.2936 -0.6626 22172TIP3 H223091 8.293 7.826 1.071 -1.3278 1.4039 -0.6796 22173TIP3 OH223092 10.071 6.186 0.500 -0.3444 0.2688 0.6451 22173TIP3 H123093 10.120 6.148 0.573 -0.9370 0.4818 1.1604 22173TIP3 H223094 9.982 6.153 0.512 -0.0390 -1.4667 -1.1932 22174TIP3 OH223095 9.105 9.256 1.902 -0.2979 0.3775 0.3416 22174TIP3 H123096 9.033 9.195 1.885 0.4749 -0.4067 -0.2617 22174TIP3 H223097 9.152 9.261 1.818 0.6264 0.4937 0.8523 22175TIP3 OH223098 0.323 0.404 13.097 -0.4070 0.2792 0.9506 22175TIP3 H123099 0.336 0.376 13.187 1.8680 1.5889 1.1121 22175TIP3 H223100 0.364 0.335 13.044 -1.3784 -0.2866 0.9185 22176TIP3 OH223101 1.792 6.624 3.352 -0.6112 0.0719 -0.1318 22176TIP3 H123102 1.803 6.578 3.268 0.2523 -1.0103 0.5508 22176TIP3 H223103 1.857 6.584 3.410 0.2472 2.2184 0.4895 22177TIP3 OH223104 6.560 1.109 9.932 -0.0790 0.4396 0.9425 22177TIP3 H123105 6.508 1.046 9.881 -0.6081 -0.9458 3.0525 22177TIP3 H223106 6.529 1.194 9.902 -1.9340 -0.3315 0.4796 22178TIP3 OH223107 2.672 8.406 11.877 -0.0283 -0.2158 0.7710 22178TIP3 H123108 2.707 8.495 11.880 -0.3350 -0.0477 -0.1044 22178TIP3 H223109 2.749 8.350 11.887 0.0041 0.1280 2.6955 22179TIP3 OH223110 4.522 4.770 10.019 -0.2020 0.5612 -0.2714 22179TIP3 H123111 4.566 4.839 10.069 -1.2142 1.9259 -1.2061 22179TIP3 H223112 4.591 4.729 9.967 0.2537 1.5180 -0.4292 22180TIP3 OH223113 10.501 2.917 10.962 -0.3143 -0.1952 -0.2050 22180TIP3 H123114 10.488 3.003 11.001 -1.3922 -0.9399 1.1708 22180TIP3 H223115 10.568 2.931 10.895 -0.7296 1.7688 -0.2772 22181TIP3 OH223116 9.788 8.976 13.493 -0.1310 0.3365 -0.6865 22181TIP3 H123117 9.763 8.898 13.543 0.3603 -2.0244 -3.8423 22181TIP3 H223118 9.705 9.020 13.475 -0.8793 -1.3506 -1.6643 22182TIP3 OH223119 7.389 5.668 4.384 -0.0112 0.3017 -0.0068 22182TIP3 H123120 7.447 5.703 4.452 -1.0615 -0.2647 1.2166 22182TIP3 H223121 7.348 5.591 4.424 -0.3440 -0.2974 -1.4340 22183TIP3 OH223122 3.242 3.850 4.025 0.1626 0.1781 -0.2532 22183TIP3 H123123 3.193 3.908 4.084 1.0026 -0.2681 0.9166 22183TIP3 H223124 3.177 3.785 3.998 0.1119 -0.5961 1.5356 22184TIP3 OH223125 1.129 4.444 0.554 -0.1114 -0.3913 -0.2673 22184TIP3 H123126 1.113 4.537 0.566 0.1734 -0.3478 -0.2093 22184TIP3 H223127 1.156 4.435 0.463 -0.3076 -0.4420 -0.3212 22185TIP3 OH223128 6.918 5.133 8.938 0.0560 0.0353 -0.7335 22185TIP3 H123129 6.981 5.159 8.871 -0.1818 0.0517 -0.9524 22185TIP3 H223130 6.869 5.213 8.958 0.8045 0.2741 0.1977 22186TIP3 OH223131 11.268 6.188 9.294 0.1023 -0.0988 1.0524 22186TIP3 H123132 11.298 6.123 9.230 3.1012 -0.2602 2.4555 22186TIP3 H223133 11.174 6.169 9.304 -0.1640 -1.0980 -2.0081 22187TIP3 OH223134 3.228 2.344 2.367 -0.5008 0.0340 0.0382 22187TIP3 H123135 3.291 2.273 2.377 -0.7579 -0.4033 -1.2226 22187TIP3 H223136 3.265 2.418 2.416 1.6392 0.1948 -1.7018 22188TIP3 OH223137 8.329 9.099 13.374 0.3680 -0.1635 0.3831 22188TIP3 H123138 8.256 9.136 13.423 -0.3346 2.3948 -2.3000 22188TIP3 H223139 8.290 9.030 13.321 0.0582 0.4725 -0.2403 22189TIP3 OH223140 11.578 1.386 12.412 0.4127 0.2604 -0.2585 22189TIP3 H123141 11.593 1.339 12.494 -0.8914 2.3297 1.2621 22189TIP3 H223142 11.539 1.469 12.438 -1.3918 0.4505 -3.0530 22190TIP3 OH223143 4.388 1.086 5.185 0.0672 0.0283 -0.3449 22190TIP3 H123144 4.373 1.083 5.280 0.0555 0.0949 -0.3445 22190TIP3 H223145 4.361 1.000 5.154 -0.1177 0.0731 -0.3143 22191TIP3 OH223146 6.592 11.164 1.816 -0.7094 -0.3889 1.0179 22191TIP3 H123147 6.516 11.171 1.873 -0.8214 -0.1485 0.8408 22191TIP3 H223148 6.664 11.138 1.874 -0.8992 -0.4973 1.2038 22192TIP3 OH223149 10.212 11.593 1.399 -0.2546 -0.1157 -0.0492 22192TIP3 H123150 10.220 11.606 1.304 1.1898 1.2863 0.2118 22192TIP3 H223151 10.252 11.508 1.415 -0.7698 -0.4920 -0.7336 22193TIP3 OH223152 2.472 9.227 3.986 0.1541 0.2359 0.8388 22193TIP3 H123153 2.394 9.173 4.000 -0.3031 1.1710 2.0633 22193TIP3 H223154 2.438 9.315 3.970 0.9213 0.3930 0.0505 22194TIP3 OH223155 7.651 10.946 0.205 0.0365 -0.2287 -0.1962 22194TIP3 H123156 7.697 11.027 0.226 -0.0058 -0.1657 -0.3420 22194TIP3 H223157 7.693 10.914 0.125 0.3232 -0.5645 0.0885 22195TIP3 OH223158 10.292 4.643 9.075 0.1589 -0.1021 -0.2246 22195TIP3 H123159 10.323 4.581 9.141 1.5436 0.6207 -0.1556 22195TIP3 H223160 10.366 4.703 9.063 0.4809 -0.9469 -3.3499 22196TIP3 OH223161 7.252 10.883 1.729 0.2709 0.1833 0.0783 22196TIP3 H123162 7.205 10.963 1.753 -0.2632 0.0665 -0.5431 22196TIP3 H223163 7.268 10.893 1.635 1.7911 0.3721 0.3346 22197TIP3 OH223164 10.672 10.118 1.559 0.0256 -0.7815 -0.0842 22197TIP3 H123165 10.622 10.194 1.530 -1.6985 -2.2905 -1.2593 22197TIP3 H223166 10.754 10.121 1.509 0.9143 1.3336 1.3523 22198TIP3 OH223167 10.706 1.550 12.962 -0.7021 -0.1488 -0.3652 22198TIP3 H123168 10.694 1.558 12.868 0.2396 -0.9985 -0.5714 22198TIP3 H223169 10.680 1.636 12.997 -1.6510 -0.0311 -1.3201 22199TIP3 OH223170 7.418 6.580 1.779 -0.4769 0.1110 0.2353 22199TIP3 H123171 7.464 6.507 1.738 0.7337 0.5754 0.7380 22199TIP3 H223172 7.392 6.636 1.706 2.1307 1.2065 0.0670 22200TIP3 OH223173 7.574 3.323 13.336 -0.2444 0.5433 0.6980 22200TIP3 H123174 7.511 3.317 13.263 -1.8220 -0.0329 2.0393 22200TIP3 H223175 7.545 3.256 13.397 2.5650 -0.7185 0.7816 22201TIP3 OH223176 7.369 8.915 4.932 0.3614 0.1429 -0.1036 22201TIP3 H123177 7.439 8.978 4.916 1.3018 -0.8113 0.1200 22201TIP3 H223178 7.414 8.832 4.946 -0.7434 -0.2605 1.3093 22202TIP3 OH223179 0.123 3.563 -0.020 -0.2890 0.1723 0.2461 22202TIP3 H123180 0.211 3.528 -0.032 -0.5265 -0.4631 0.3283 22202TIP3 H223181 0.092 3.522 0.061 -0.4892 0.7561 0.4744 22203TIP3 OH223182 0.701 4.190 4.211 0.1967 0.2558 -0.4642 22203TIP3 H123183 0.677 4.168 4.301 1.5733 1.8193 0.3531 22203TIP3 H223184 0.782 4.141 4.195 -0.0264 0.0092 -0.8427 22204TIP3 OH223185 8.759 1.915 12.425 -0.3826 -0.1309 0.5177 22204TIP3 H123186 8.734 2.007 12.411 2.6658 0.6055 -1.0587 22204TIP3 H223187 8.759 1.876 12.338 1.4426 -0.6544 0.7050 22205TIP3 OH223188 7.607 4.437 2.472 -0.2558 -0.4390 0.8753 22205TIP3 H123189 7.657 4.471 2.546 -1.8558 -1.1719 2.3575 22205TIP3 H223190 7.525 4.487 2.473 -0.2820 -0.4100 -0.4615 22206TIP3 OH223191 4.715 9.248 4.464 -0.3244 0.2730 0.0921 22206TIP3 H123192 4.763 9.301 4.528 -1.1823 1.9242 -0.5758 22206TIP3 H223193 4.633 9.296 4.450 -2.2707 -2.4628 1.2322 22207TIP3 OH223194 4.104 4.403 2.936 -0.0615 -0.1022 0.1230 22207TIP3 H123195 4.071 4.478 2.887 0.0527 0.4842 0.9235 22207TIP3 H223196 4.198 4.419 2.943 -0.0031 -0.4360 0.1075 22208TIP3 OH223197 10.233 4.342 0.492 0.0271 0.6193 -0.1288 22208TIP3 H123198 10.215 4.259 0.449 -2.1290 0.4160 1.0190 22208TIP3 H223199 10.268 4.317 0.578 0.6630 0.9448 -0.2856 22209TIP3 OH223200 10.560 10.613 11.235 -0.2664 -0.2978 0.1858 22209TIP3 H123201 10.487 10.563 11.198 -1.3740 0.5453 1.1167 22209TIP3 H223202 10.611 10.641 11.159 -0.5235 -1.4886 -0.4414 22210TIP3 OH223203 9.681 0.472 1.288 -0.7445 -0.5819 0.3448 22210TIP3 H123204 9.772 0.442 1.282 -0.2892 0.3832 1.7756 22210TIP3 H223205 9.636 0.429 1.216 1.0573 -0.3536 -0.9761 22211TIP3 OH223206 5.384 1.350 0.580 -0.0936 0.3362 -0.6392 22211TIP3 H123207 5.364 1.417 0.515 0.2498 0.9742 -0.0992 22211TIP3 H223208 5.479 1.353 0.590 -0.3064 1.8416 1.5374 22212TIP3 OH223209 11.367 6.807 13.515 -0.2406 0.3464 0.1316 22212TIP3 H123210 11.297 6.804 13.449 0.9271 -0.0671 -1.1274 22212TIP3 H223211 11.391 6.715 13.527 1.3542 0.5968 -0.8782 22213TIP3 OH223212 0.257 7.248 11.992 0.0352 -0.0397 0.4715 22213TIP3 H123213 0.344 7.208 11.992 -0.1424 -0.4331 0.2389 22213TIP3 H223214 0.258 7.307 11.916 -0.4308 -1.2437 -0.5105 22214TIP3 OH223215 4.202 2.560 12.473 0.6391 0.0996 -0.2558 22214TIP3 H123216 4.282 2.526 12.511 0.5084 -0.8665 -0.8092 22214TIP3 H223217 4.182 2.500 12.401 -0.5680 0.3349 -0.1385 22215TIP3 OH223218 9.997 8.048 0.416 0.5382 0.1215 0.0757 22215TIP3 H123219 9.983 8.087 0.329 -0.8203 0.3794 0.3787 22215TIP3 H223220 10.085 8.075 0.441 0.6469 0.7115 -0.8774 22216TIP3 OH223221 5.764 0.558 10.743 -0.0323 0.2587 0.2658 22216TIP3 H123222 5.832 0.498 10.774 0.3092 0.1530 -0.6420 22216TIP3 H223223 5.812 0.630 10.702 -0.4470 1.0154 1.0858 22217TIP3 OH223224 10.046 1.777 12.372 -0.1968 0.3226 -0.0087 22217TIP3 H123225 10.116 1.812 12.426 -0.9982 0.1941 1.1603 22217TIP3 H223226 10.063 1.682 12.369 0.1508 0.3938 -0.4572 22218TIP3 OH223227 8.755 6.693 13.258 0.0831 -1.0070 -0.4040 22218TIP3 H123228 8.696 6.636 13.307 0.8780 -1.3354 0.1648 22218TIP3 H223229 8.757 6.775 13.308 -2.3279 0.1777 -2.0452 22219TIP3 OH223230 9.985 3.331 1.036 -0.1258 0.6869 -0.1633 22219TIP3 H123231 9.986 3.335 1.132 -0.8400 -1.6845 0.0275 22219TIP3 H223232 10.062 3.278 1.014 -0.5141 0.3772 -0.8178 22220TIP3 OH223233 0.178 3.561 1.734 0.2754 -0.4529 0.2267 22220TIP3 H123234 0.266 3.558 1.772 0.5483 -0.5544 -0.3938 22220TIP3 H223235 0.119 3.556 1.809 0.7384 3.5530 1.0740 22221TIP3 OH223236 8.922 1.163 12.832 -0.4415 -0.4774 0.8361 22221TIP3 H123237 8.976 1.198 12.902 -0.0947 -0.1226 0.3963 22221TIP3 H223238 8.879 1.087 12.871 1.5457 -1.7143 0.7703 22222TIP3 OH223239 10.068 7.948 1.894 0.4254 -0.4645 -0.7103 22222TIP3 H123240 10.087 7.987 1.979 -0.7093 1.2741 -1.1993 22222TIP3 H223241 10.144 7.970 1.840 -0.2423 1.2964 -1.0130 22223TIP3 OH223242 10.541 9.431 12.467 0.8250 -0.7912 -0.3628 22223TIP3 H123243 10.563 9.365 12.402 0.8157 -2.5882 1.3658 22223TIP3 H223244 10.476 9.389 12.523 0.4660 0.8607 0.5374 22224TIP3 OH223245 1.612 5.693 11.679 0.5011 0.0432 -0.0335 22224TIP3 H123246 1.588 5.737 11.761 -0.2444 -0.2378 -0.0947 22224TIP3 H223247 1.679 5.750 11.641 1.7096 -0.4151 1.3250 22225TIP3 OH223248 1.966 9.278 12.878 -0.5491 0.2543 -0.7177 22225TIP3 H123249 1.912 9.237 12.945 -1.5895 -0.5525 -2.0055 22225TIP3 H223250 2.039 9.217 12.864 -2.4143 -1.6286 -3.0711 22226TIP3 OH223251 0.329 -0.008 11.926 0.6051 -0.4001 0.3067 22226TIP3 H123252 0.295 0.007 11.838 0.2768 0.2079 0.5293 22226TIP3 H223253 0.253 0.002 11.983 1.1333 1.0402 0.8178 22227TIP3 OH223254 11.222 10.966 0.259 -0.0287 0.0319 0.5535 22227TIP3 H123255 11.135 10.995 0.232 0.1868 -1.1218 -1.6506 22227TIP3 H223256 11.246 11.025 0.330 -2.0338 1.2489 0.3132 22228TIP3 OH223257 11.027 4.501 8.646 -0.4424 0.1085 -0.4279 22228TIP3 H123258 10.967 4.546 8.705 -1.9911 0.6546 -2.2955 22228TIP3 H223259 10.979 4.422 8.620 0.9031 -0.9907 0.2733 22229TIP3 OH223260 0.359 4.468 2.911 0.2888 -0.2669 -0.3378 22229TIP3 H123261 0.327 4.386 2.951 0.8221 -0.3418 -0.0592 22229TIP3 H223262 0.303 4.480 2.834 -1.4561 0.4209 0.9625 22230TIP3 OH223263 1.645 8.054 11.098 -0.0982 0.9756 0.2630 22230TIP3 H123264 1.730 8.052 11.055 0.0518 -1.9407 0.4786 22230TIP3 H223265 1.664 8.041 11.190 -0.7197 0.9907 0.3985 22231TIP3 OH223266 3.286 4.307 9.871 -0.4962 -0.5843 -0.1268 22231TIP3 H123267 3.323 4.221 9.888 0.5666 -0.4758 -1.6646 22231TIP3 H223268 3.199 4.305 9.912 0.3221 -1.6282 1.6429 22232TIP3 OH223269 11.543 5.544 2.842 0.2331 0.3100 -0.0033 22232TIP3 H123270 11.541 5.639 2.833 0.7604 0.1504 -2.1426 22232TIP3 H223271 11.636 5.522 2.842 0.0925 -0.2913 -0.5617 22233TIP3 OH223272 9.651 5.545 13.150 0.0654 -0.7091 0.1776 22233TIP3 H123273 9.658 5.461 13.196 -1.1001 -0.8797 0.0811 22233TIP3 H223274 9.563 5.544 13.113 -0.0870 0.7052 0.4667 22234TIP3 OH223275 2.362 11.557 10.732 0.0372 -0.6572 0.8224 22234TIP3 H123276 2.338 11.594 10.816 0.6873 -0.3402 0.8784 22234TIP3 H223277 2.280 11.526 10.694 -0.4121 0.1802 1.0994 22235TIP3 OH223278 3.208 0.754 3.220 0.1550 0.0086 -0.1286 22235TIP3 H123279 3.298 0.743 3.190 -0.0085 -0.8155 -0.3315 22235TIP3 H223280 3.155 0.742 3.142 -0.1135 1.0470 -0.1200 22236TIP3 OH223281 1.410 7.459 10.948 0.6030 0.1173 -0.1171 22236TIP3 H123282 1.428 7.485 10.858 0.9785 -2.2589 -0.7883 22236TIP3 H223283 1.496 7.442 10.986 0.6332 3.1194 1.4437 22237TIP3 OH223284 5.332 7.021 9.973 -0.2635 0.1978 0.2463 22237TIP3 H123285 5.417 7.007 9.930 0.4241 1.7120 1.0060 22237TIP3 H223286 5.267 7.007 9.904 0.5777 -1.1878 -0.3038 22238TIP3 OH223287 0.778 10.501 1.329 -0.7034 0.0555 -0.5142 22238TIP3 H123288 0.783 10.442 1.254 -0.7389 -1.1163 0.3633 22238TIP3 H223289 0.865 10.542 1.333 -0.9965 0.8587 -1.7229 22239TIP3 OH223290 5.148 4.257 12.566 0.6956 0.2597 -0.0659 22239TIP3 H123291 5.070 4.239 12.619 0.4059 -1.2990 -0.9613 22239TIP3 H223292 5.219 4.211 12.611 0.3212 -1.6601 -1.3228 22240TIP3 OH223293 9.736 6.518 11.864 -0.3965 -0.0993 0.3391 22240TIP3 H123294 9.718 6.426 11.883 -0.8453 -0.1008 -0.0563 22240TIP3 H223295 9.826 6.519 11.831 -0.6460 -0.5073 -0.3734 22241TIP3 OH223296 0.803 5.602 9.261 -0.2876 0.2921 -0.4155 22241TIP3 H123297 0.780 5.685 9.303 2.2121 1.0288 -0.3299 22241TIP3 H223298 0.817 5.541 9.333 -1.1725 0.0355 -0.4447 22242TIP3 OH223299 0.523 9.195 0.178 -0.3542 -0.3738 0.5482 22242TIP3 H123300 0.548 9.123 0.236 0.3647 -0.7790 -0.2382 22242TIP3 H223301 0.554 9.168 0.091 0.0037 0.9113 0.2470 22243TIP3 OH223302 9.724 6.511 8.720 0.5294 -0.3778 -0.0171 22243TIP3 H123303 9.690 6.596 8.746 -1.0582 -0.7153 -0.8455 22243TIP3 H223304 9.646 6.458 8.704 1.4757 -1.8402 -0.0243 22244TIP3 OH223305 2.549 9.831 1.067 0.0582 0.2619 0.2310 22244TIP3 H123306 2.603 9.752 1.069 -0.3670 -0.1777 -2.2912 22244TIP3 H223307 2.612 9.903 1.073 0.6161 -0.2436 0.6108 22245TIP3 OH223308 5.230 4.898 13.384 -0.3448 0.5854 0.1033 22245TIP3 H123309 5.285 4.898 13.462 0.2124 -1.7547 -0.2314 22245TIP3 H223310 5.146 4.863 13.413 -0.6075 1.0528 -0.0721 22246TIP3 OH223311 11.373 2.227 13.440 0.1214 -0.3365 -0.2258 22246TIP3 H123312 11.375 2.144 13.391 -1.7906 0.0050 -0.9794 22246TIP3 H223313 11.312 2.282 13.390 1.0056 1.3708 0.5229 22247TIP3 OH223314 8.880 1.371 11.966 0.0062 -0.2485 -0.7183 22247TIP3 H123315 8.823 1.304 12.002 -1.5903 1.4273 0.0295 22247TIP3 H223316 8.921 1.330 11.890 -0.3652 -2.2536 0.0985 22248TIP3 OH223317 0.089 5.871 2.367 0.1848 -0.3442 0.5944 22248TIP3 H123318 0.113 5.922 2.289 1.4105 -2.0075 -0.1586 22248TIP3 H223319 0.130 5.918 2.440 -0.6197 0.9952 0.2169 22249TIP3 OH223320 2.738 5.227 1.378 0.2157 -0.1547 0.6451 22249TIP3 H123321 2.824 5.269 1.386 1.3515 -2.4201 0.9446 22249TIP3 H223322 2.715 5.202 1.468 -0.1164 -0.7811 0.3902 22250TIP3 OH223323 10.355 5.822 12.504 -0.1788 -0.4301 0.3368 22250TIP3 H123324 10.344 5.916 12.491 -0.4241 -0.5212 -0.1600 22250TIP3 H223325 10.287 5.783 12.449 0.5273 -0.9232 -0.2143 22251TIP3 OH223326 9.200 5.353 12.235 0.0152 0.9077 -0.3805 22251TIP3 H123327 9.262 5.422 12.257 0.2012 0.8261 -0.6371 22251TIP3 H223328 9.203 5.293 12.310 0.1979 0.9392 -0.3614 22252TIP3 OH223329 3.464 11.353 2.269 0.0180 0.3100 -0.0704 22252TIP3 H123330 3.518 11.405 2.328 0.4898 -1.5210 1.2043 22252TIP3 H223331 3.454 11.407 2.191 0.2199 2.4039 1.2763 22253TIP3 OH223332 0.564 2.879 12.914 0.4175 -0.4808 0.0801 22253TIP3 H123333 0.640 2.931 12.889 1.6048 -0.7027 2.8546 22253TIP3 H223334 0.585 2.790 12.885 1.2841 -0.5526 0.8859 22254TIP3 OH223335 3.412 0.303 1.729 0.3958 -0.2150 0.1076 22254TIP3 H123336 3.406 0.234 1.663 -1.1647 1.2428 -1.3397 22254TIP3 H223337 3.376 0.263 1.808 -0.1150 -1.1973 -0.5995 22255TIP3 OH223338 2.743 11.515 11.882 0.1944 -0.0646 -0.1519 22255TIP3 H123339 2.826 11.562 11.895 -0.6697 1.0539 1.6097 22255TIP3 H223340 2.758 11.464 11.802 2.9960 -0.8233 0.7151 22256TIP3 OH223341 9.112 1.019 1.123 0.2052 0.6133 -0.1416 22256TIP3 H123342 9.107 0.991 1.031 -2.4565 1.7464 -0.4305 22256TIP3 H223343 9.040 0.972 1.166 0.8934 0.7358 1.2022 22257TIP3 OH223344 5.863 6.415 10.572 0.6568 0.1200 -0.1799 22257TIP3 H123345 5.857 6.470 10.494 -0.9571 -0.0542 -0.2130 22257TIP3 H223346 5.903 6.471 10.638 1.7437 0.3712 -1.0093 22258TIP3 OH223347 7.041 7.034 3.634 0.7103 -0.0455 -0.2917 22258TIP3 H123348 6.996 7.085 3.701 1.9506 1.9109 -0.8750 22258TIP3 H223349 7.096 6.973 3.685 1.6677 1.4342 0.5095 22259TIP3 OH223350 2.882 5.821 10.114 0.5451 -0.1108 -0.0967 22259TIP3 H123351 2.900 5.861 10.028 0.7195 2.3787 1.0164 22259TIP3 H223352 2.956 5.762 10.128 1.3995 0.6995 -0.9751 22260TIP3 OH223353 8.566 5.708 10.251 0.1660 0.4288 0.2038 22260TIP3 H123354 8.535 5.665 10.171 -0.0102 2.6710 -1.0174 22260TIP3 H223355 8.661 5.703 10.247 0.1402 -0.3141 0.3754 22261TIP3 OH223356 5.535 5.703 4.722 0.1559 -0.2469 0.2881 22261TIP3 H123357 5.459 5.762 4.722 -0.2166 -0.7002 -0.4731 22261TIP3 H223358 5.601 5.749 4.671 -0.6422 -1.0526 -1.6019 22262TIP3 OH223359 0.698 7.407 12.750 0.2593 -0.4711 -0.4485 22262TIP3 H123360 0.735 7.401 12.838 0.8819 -0.3668 -0.7016 22262TIP3 H223361 0.603 7.409 12.764 0.3737 0.3702 0.2706 22263TIP3 OH223362 2.967 9.142 0.431 0.0403 -0.7716 -0.2305 22263TIP3 H123363 2.913 9.186 0.497 0.6044 -1.1007 0.4615 22263TIP3 H223364 2.952 9.192 0.350 -1.0264 -0.6581 0.0327 22264TIP3 OH223365 1.575 9.036 8.936 0.3783 0.0500 -0.5351 22264TIP3 H123366 1.584 9.132 8.933 0.6324 0.0001 -1.7480 22264TIP3 H223367 1.660 9.005 8.964 0.0690 0.2028 0.6285 22265TIP3 OH223368 1.928 9.113 1.874 -0.3859 -0.2648 0.6794 22265TIP3 H123369 1.957 9.099 1.784 -1.4140 -1.7958 0.5433 22265TIP3 H223370 1.999 9.162 1.915 -0.2975 1.2704 -1.1947 22266TIP3 OH223371 6.857 4.758 8.693 -0.0430 0.4238 -0.2151 22266TIP3 H123372 6.947 4.756 8.725 0.1486 0.1776 -0.7680 22266TIP3 H223373 6.848 4.679 8.641 -1.3299 -0.8741 1.8382 22267TIP3 OH223374 1.956 2.939 1.881 -0.2184 -0.4279 -0.3562 22267TIP3 H123375 1.960 2.865 1.941 0.3815 -0.5434 -0.5352 22267TIP3 H223376 1.908 3.007 1.929 3.0970 0.7141 1.6077 22268TIP3 OH223377 11.496 8.536 9.569 -0.5524 -0.3736 -0.0663 22268TIP3 H123378 11.591 8.536 9.556 -0.5881 0.7931 -0.4204 22268TIP3 H223379 11.484 8.501 9.657 0.2306 -0.0758 0.1634 22269TIP3 OH223380 5.045 7.258 3.484 0.2775 -0.0932 -0.0979 22269TIP3 H123381 5.111 7.275 3.417 2.0599 0.7652 1.7557 22269TIP3 H223382 5.081 7.185 3.535 0.8685 1.6252 2.1282 22270TIP3 OH223383 3.729 11.013 11.413 0.1501 -0.3447 -0.6122 22270TIP3 H123384 3.655 10.960 11.443 0.5429 -0.7633 -0.3791 22270TIP3 H223385 3.719 11.015 11.318 -2.1426 2.4876 -0.4694 22271TIP3 OH223386 7.077 11.157 10.351 -0.4002 0.1193 0.6081 22271TIP3 H123387 7.036 11.091 10.407 -1.7991 0.0236 -0.4916 22271TIP3 H223388 7.124 11.106 10.285 1.6105 0.2260 1.8659 22272TIP3 OH223389 4.518 5.002 11.154 0.5251 0.7851 0.1549 22272TIP3 H123390 4.520 4.963 11.067 -0.8488 2.2181 -0.5723 22272TIP3 H223391 4.569 5.083 11.145 1.0601 0.5361 0.9027 22273TIP3 OH223392 11.227 6.410 13.018 0.1882 0.1574 0.0763 22273TIP3 H123393 11.264 6.473 13.081 1.8300 -1.9585 1.3689 22273TIP3 H223394 11.207 6.333 13.070 -0.3074 -0.9691 -1.6957 22274TIP3 OH223395 1.330 10.497 12.441 -0.7774 -0.2617 0.3585 22274TIP3 H123396 1.296 10.497 12.352 0.6003 -0.6632 -0.1871 22274TIP3 H223397 1.357 10.407 12.457 1.9538 0.4211 -0.0248 22275TIP3 OH223398 3.103 2.105 10.271 0.5280 0.0049 -0.0417 22275TIP3 H123399 3.114 2.184 10.218 1.0947 -0.2532 -0.3158 22275TIP3 H223400 3.031 2.058 10.229 0.5661 0.0984 -0.2131 22276TIP3 OH223401 0.864 8.862 2.671 0.3418 0.1920 -0.4601 22276TIP3 H123402 0.837 8.835 2.583 -0.1415 0.6139 -0.4522 22276TIP3 H223403 0.784 8.855 2.724 0.7259 -0.4444 0.0421 22277TIP3 OH223404 4.425 7.700 12.034 0.1296 0.4941 0.6416 22277TIP3 H123405 4.513 7.663 12.041 0.2243 0.5144 -0.3651 22277TIP3 H223406 4.405 7.699 11.941 -1.2405 -0.2019 0.9175 22278TIP3 OH223407 8.086 9.164 2.386 -0.9297 0.0851 -0.1453 22278TIP3 H123408 8.101 9.232 2.452 -0.6669 0.4916 -0.6116 22278TIP3 H223409 7.991 9.162 2.375 -0.9431 0.3515 -0.0975 22279TIP3 OH223410 7.862 11.253 10.033 0.4917 -0.2211 -0.2909 22279TIP3 H123411 7.882 11.347 10.037 1.5824 -0.3479 -1.8386 22279TIP3 H223412 7.777 11.249 9.989 -0.5493 0.0810 1.5615 22280TIP3 OH223413 6.019 3.088 4.491 0.1374 -0.0239 -0.4520 22280TIP3 H123414 5.959 3.135 4.549 -0.9379 -0.1205 -1.4536 22280TIP3 H223415 5.991 2.996 4.497 1.5665 -0.4233 0.6994 22281TIP3 OH223416 7.318 5.553 11.003 0.1647 -0.2390 0.5117 22281TIP3 H123417 7.373 5.476 10.990 1.7465 0.9938 -0.4535 22281TIP3 H223418 7.379 5.623 11.027 -1.1901 0.7966 1.0933 22282TIP3 OH223419 3.342 0.970 1.836 -0.0609 0.0246 0.0309 22282TIP3 H123420 3.413 0.907 1.839 0.2419 0.3835 0.7808 22282TIP3 H223421 3.365 1.036 1.902 -0.8271 0.4207 -0.0751 22283TIP3 OH223422 1.195 1.313 1.089 0.0457 -0.7685 -0.0173 22283TIP3 H123423 1.214 1.233 1.039 -1.0455 -1.7957 1.1518 22283TIP3 H223424 1.120 1.352 1.045 1.6496 0.6401 -1.6687 22284TIP3 OH223425 1.947 9.662 9.279 0.5778 -0.1170 0.2259 22284TIP3 H123426 1.974 9.636 9.367 -0.6421 1.3258 1.0872 22284TIP3 H223427 2.015 9.722 9.249 1.4519 -1.2820 -0.2231 22285TIP3 OH223428 0.542 6.996 12.847 0.1699 0.0843 -0.1295 22285TIP3 H123429 0.501 7.082 12.839 0.6454 0.2561 -0.7415 22285TIP3 H223430 0.596 7.003 12.926 -0.3194 0.1189 0.2112 22286TIP3 OH223431 10.797 3.660 0.964 0.0231 0.5805 -0.4195 22286TIP3 H123432 10.782 3.673 1.057 2.3389 0.9209 -0.0301 22286TIP3 H223433 10.743 3.584 0.941 0.1818 -0.1453 1.4455 22287TIP3 OH223434 2.593 7.125 11.250 -0.3729 -0.0350 -0.0203 22287TIP3 H123435 2.501 7.140 11.226 -0.9530 -0.6213 1.6394 22287TIP3 H223436 2.632 7.086 11.172 -1.7617 -0.5723 -0.4856 22288TIP3 OH223437 9.901 9.115 10.040 -0.4177 -0.3389 -0.3205 22288TIP3 H123438 9.963 9.105 10.113 -1.9421 -0.0245 1.0585 22288TIP3 H223439 9.956 9.106 9.962 0.9978 -2.5740 0.8203 22289TIP3 OH223440 0.611 1.212 3.687 0.1892 0.3324 -0.2876 22289TIP3 H123441 0.619 1.231 3.594 0.1409 1.5530 -0.0636 22289TIP3 H223442 0.647 1.124 3.698 -0.2950 -0.0342 -1.5327 22290TIP3 OH223443 1.448 9.980 11.734 0.0625 -0.4351 -0.6022 22290TIP3 H123444 1.361 9.983 11.774 0.0324 0.7819 -0.7353 22290TIP3 H223445 1.503 9.934 11.798 -0.2561 0.4278 0.3172 22291TIP3 OH223446 4.313 0.146 12.576 -0.0547 0.9063 0.3620 22291TIP3 H123447 4.294 0.095 12.497 -0.5663 1.5415 0.0670 22291TIP3 H223448 4.239 0.128 12.634 1.1883 -1.0301 1.4881 22292TIP3 OH223449 3.767 5.352 1.650 0.2069 -0.1473 0.3165 22292TIP3 H123450 3.732 5.425 1.598 -1.9067 -0.4041 1.2421 22292TIP3 H223451 3.771 5.386 1.739 0.4410 -0.7733 0.5495 22293TIP3 OH223452 10.216 5.343 10.634 -0.2009 -0.1871 0.8110 22293TIP3 H123453 10.163 5.266 10.615 0.3465 -0.0551 -1.4901 22293TIP3 H223454 10.238 5.380 10.549 3.3914 -0.1017 1.6023 22294TIP3 OH223455 10.904 4.538 2.540 0.2240 -0.0823 0.4357 22294TIP3 H123456 10.928 4.619 2.495 -0.6140 1.6370 2.8491 22294TIP3 H223457 10.810 4.531 2.527 -0.1632 0.8391 2.3463 22295TIP3 OH223458 3.516 7.582 4.367 0.7112 -0.3063 -0.0220 22295TIP3 H123459 3.507 7.569 4.462 -0.8666 0.8014 0.0238 22295TIP3 H223460 3.474 7.666 4.351 3.3305 0.8653 -1.3578 22296TIP3 OH223461 7.176 2.563 2.661 -0.2607 0.2956 -0.0613 22296TIP3 H123462 7.127 2.629 2.611 0.0021 0.1032 -0.5855 22296TIP3 H223463 7.237 2.525 2.597 0.2918 0.2495 0.4811 22297TIP3 OH223464 0.479 2.706 0.388 0.2293 -0.1774 0.3698 22297TIP3 H123465 0.420 2.656 0.332 0.7882 0.1737 -0.5599 22297TIP3 H223466 0.567 2.675 0.363 0.4840 -0.0640 1.1017 22298TIP3 OH223467 7.692 5.508 12.211 0.0697 -0.1801 -0.1483 22298TIP3 H123468 7.777 5.477 12.181 -0.0742 -0.5440 -0.1908 22298TIP3 H223469 7.712 5.575 12.277 0.4470 2.6605 -2.9115 22299TIP3 OH223470 10.098 3.400 13.542 -0.0699 -0.0510 0.7004 22299TIP3 H123471 10.038 3.394 13.467 1.8595 1.1169 -1.0684 22299TIP3 H223472 10.172 3.345 13.518 0.7682 0.6611 1.5593 22300TIP3 OH223473 3.518 8.781 1.465 0.3627 0.7947 -0.2597 22300TIP3 H123474 3.462 8.782 1.387 2.3120 0.1208 -1.7524 22300TIP3 H223475 3.601 8.818 1.435 2.5841 -3.1654 0.2510 22301TIP3 OH223476 1.739 3.160 11.976 -0.1480 0.5582 -0.5861 22301TIP3 H123477 1.825 3.148 12.016 0.4557 -1.8457 -2.3300 22301TIP3 H223478 1.686 3.201 12.044 1.7463 -0.0661 1.3788 22302TIP3 OH223479 0.069 6.423 3.889 0.5330 1.2131 0.3555 22302TIP3 H123480 -0.005 6.463 3.934 -1.0152 -0.7589 -0.2693 22302TIP3 H223481 0.061 6.452 3.798 1.6968 2.5217 0.6404 22303TIP3 OH223482 0.520 2.639 3.471 0.1831 -0.0794 -0.1569 22303TIP3 H123483 0.469 2.720 3.462 1.1305 0.5014 -0.4927 22303TIP3 H223484 0.609 2.664 3.446 0.2766 -1.5095 -1.4012 22304TIP3 OH223485 6.895 3.470 0.391 0.7507 0.1071 0.0523 22304TIP3 H123486 6.943 3.549 0.364 1.5979 -0.4362 -0.0528 22304TIP3 H223487 6.923 3.455 0.481 0.0064 0.3523 0.3323 22305TIP3 OH223488 7.107 4.451 11.659 0.0445 -0.2390 -0.1766 22305TIP3 H123489 7.132 4.446 11.752 -0.3472 -2.9628 -0.1288 22305TIP3 H223490 7.173 4.507 11.619 2.9695 -2.5521 0.9979 22306TIP3 OH223491 8.477 2.652 10.591 -0.0154 0.1306 0.0948 22306TIP3 H123492 8.546 2.632 10.527 2.2446 0.9495 2.1019 22306TIP3 H223493 8.499 2.596 10.667 -0.0514 2.1499 1.6816 22307TIP3 OH223494 7.305 3.898 4.195 -0.5341 0.3293 0.0196 22307TIP3 H123495 7.220 3.865 4.166 -0.1537 -0.1116 -0.6299 22307TIP3 H223496 7.294 3.916 4.288 -0.3651 -3.0652 0.8223 22308TIP3 OH223497 1.532 3.028 4.376 -0.1011 0.0485 -0.2093 22308TIP3 H123498 1.506 3.117 4.400 1.9068 0.3405 1.1939 22308TIP3 H223499 1.513 2.975 4.454 -3.1344 -1.2554 -1.6932 22309TIP3 OH223500 6.062 6.219 10.348 0.3446 -0.2051 0.5550 22309TIP3 H123501 5.979 6.240 10.305 1.5415 0.9714 -1.3330 22309TIP3 H223502 6.106 6.160 10.287 1.4107 0.1737 0.9387 22310TIP3 OH223503 0.750 1.262 4.078 -0.3361 0.2645 -0.0304 22310TIP3 H123504 0.818 1.262 4.145 0.0524 0.1024 -0.4299 22310TIP3 H223505 0.754 1.176 4.038 -1.3858 -0.0821 0.5562 22311TIP3 OH223506 8.776 2.009 13.356 0.1776 0.3443 -1.0590 22311TIP3 H123507 8.809 2.098 13.367 0.3595 0.1679 -0.1362 22311TIP3 H223508 8.739 2.009 13.268 2.7066 0.5132 -2.2147 22312TIP3 OH223509 1.296 1.393 2.890 0.4303 -0.3357 0.3073 22312TIP3 H123510 1.347 1.325 2.846 -0.3833 -1.0984 0.4994 22312TIP3 H223511 1.361 1.452 2.927 1.1434 -0.3725 -0.8391 22313TIP3 OH223512 10.289 7.766 4.026 -0.5660 -0.4737 0.1824 22313TIP3 H123513 10.216 7.810 4.068 1.1646 -0.3205 3.2669 22313TIP3 H223514 10.355 7.834 4.013 -0.5419 -0.7903 -1.7441 22314TIP3 OH223515 0.675 10.614 9.543 -0.0395 0.0457 0.2906 22314TIP3 H123516 0.694 10.616 9.449 -0.2489 0.9056 0.2554 22314TIP3 H223517 0.590 10.569 9.549 0.5607 -1.1479 0.1954 22315TIP3 OH223518 4.805 8.577 13.038 0.4940 -0.1111 0.2598 22315TIP3 H123519 4.888 8.536 13.014 -0.4518 -0.9710 -1.7716 22315TIP3 H223520 4.797 8.560 13.132 1.5704 -1.9877 0.0790 22316TIP3 OH223521 6.338 5.530 9.014 -1.0600 -0.0730 -0.1144 22316TIP3 H123522 6.339 5.623 8.991 0.1230 -0.0023 0.1396 22316TIP3 H223523 6.255 5.517 9.060 -1.9035 0.5259 -1.4036 22317TIP3 OH223524 2.157 6.812 12.223 -0.3048 -0.5242 -0.7602 22317TIP3 H123525 2.230 6.874 12.214 -0.5539 -0.4193 -2.3838 22317TIP3 H223526 2.133 6.818 12.315 2.0727 -0.9736 -0.0322 22318TIP3 OH223527 3.391 5.750 10.721 -0.2705 0.0646 -0.1311 22318TIP3 H123528 3.429 5.695 10.653 -1.5975 0.3982 -1.1844 22318TIP3 H223529 3.413 5.706 10.803 -0.8653 -1.7561 -0.9139 22319TIP3 OH223530 7.723 7.011 2.869 0.2303 0.2512 -0.0268 22319TIP3 H123531 7.755 7.081 2.812 -0.0137 0.0301 -0.4416 22319TIP3 H223532 7.794 6.997 2.931 0.5083 0.4871 -0.2864 22320TIP3 OH223533 7.007 3.486 8.749 0.3175 0.6144 -0.4249 22320TIP3 H123534 7.020 3.392 8.766 0.6669 0.7538 0.1137 22320TIP3 H223535 7.002 3.493 8.654 -2.8240 -0.3546 -0.4462 22321TIP3 OH223536 0.072 8.114 13.570 0.3360 0.5374 0.1944 22321TIP3 H123537 0.039 8.034 13.531 -0.8661 0.3839 1.4426 22321TIP3 H223538 0.067 8.179 13.500 0.9285 -0.3551 -0.7087 22322TIP3 OH223539 4.156 11.118 9.160 0.0065 0.5920 -0.5360 22322TIP3 H123540 4.188 11.160 9.240 -0.8650 -0.6112 0.4747 22322TIP3 H223541 4.080 11.171 9.134 0.2186 0.9163 -0.4988 22323TIP3 OH223542 7.137 9.292 0.922 0.1089 0.1204 -0.4487 22323TIP3 H123543 7.092 9.208 0.907 -1.3585 0.6277 0.8200 22323TIP3 H223544 7.180 9.281 1.006 -0.9575 0.9446 0.2337 22324TIP3 OH223545 5.581 10.396 0.043 -0.0159 0.3778 0.1124 22324TIP3 H123546 5.559 10.339 0.117 1.3254 -0.8089 -0.3609 22324TIP3 H223547 5.580 10.485 0.079 0.8274 -0.1964 1.5993 22325TIP3 OH223548 11.067 3.809 9.213 -0.4246 -0.0383 0.4171 22325TIP3 H123549 11.136 3.802 9.147 1.7440 0.9545 2.4379 22325TIP3 H223550 11.028 3.721 9.216 -0.2834 -0.2270 -1.7954 22326TIP3 OH223551 8.074 6.790 9.158 -0.0180 0.2350 -0.4960 22326TIP3 H123552 8.079 6.792 9.253 -0.9298 1.7093 -0.4488 22326TIP3 H223553 7.984 6.817 9.139 0.1836 0.0473 -1.7791 22327TIP3 OH223554 2.996 7.750 2.134 0.1713 -0.4368 -0.1212 22327TIP3 H123555 2.911 7.745 2.178 0.2372 -0.7502 -0.0270 22327TIP3 H223556 3.058 7.720 2.200 0.1895 -1.6598 -0.6720 22328TIP3 OH223557 5.617 10.971 11.330 -0.2053 -0.0201 -0.1223 22328TIP3 H123558 5.699 11.004 11.295 -0.5378 -0.6262 -1.5853 22328TIP3 H223559 5.556 11.044 11.321 -0.3484 -0.2348 -1.1256 22329TIP3 OH223560 7.781 0.709 12.317 -0.4405 0.7006 -0.1920 22329TIP3 H123561 7.747 0.747 12.236 0.1493 0.9930 -0.3061 22329TIP3 H223562 7.731 0.628 12.328 -1.3121 1.2154 -0.2470 22330TIP3 OH223563 6.284 8.727 3.180 0.3551 -0.0316 -0.3026 22330TIP3 H123564 6.254 8.687 3.261 0.1192 0.8554 0.0603 22330TIP3 H223565 6.371 8.761 3.200 1.0848 -1.4222 -0.9694 22331TIP3 OH223566 -0.011 5.398 4.399 -0.5864 0.1384 -0.2401 22331TIP3 H123567 0.037 5.318 4.422 -4.0629 -2.3666 -0.9417 22331TIP3 H223568 0.055 5.454 4.357 2.0056 -2.3427 0.1863 22332TIP3 OH223569 5.851 7.174 3.829 -0.7978 -0.1694 0.2407 22332TIP3 H123570 5.915 7.219 3.773 -2.6571 1.5854 -0.6432 22332TIP3 H223571 5.829 7.095 3.781 -1.0037 0.3958 -0.6245 22333TIP3 OH223572 6.058 9.554 0.085 -0.2397 0.5302 -0.1685 22333TIP3 H123573 6.092 9.505 0.010 -0.4568 -0.4177 0.3336 22333TIP3 H223574 5.964 9.534 0.087 0.2439 -2.1843 2.2553 22334TIP3 OH223575 9.224 5.043 11.669 -0.5563 0.0512 -0.1654 22334TIP3 H123576 9.196 4.958 11.705 -1.1587 0.2684 -0.1054 22334TIP3 H223577 9.226 5.030 11.575 -2.7238 0.5476 -0.3265 22335TIP3 OH223578 4.362 10.109 4.544 0.1224 0.4134 -0.5354 22335TIP3 H123579 4.386 10.101 4.452 -1.0954 0.0591 -0.8369 22335TIP3 H223580 4.379 10.201 4.565 -0.2300 0.6556 -1.3007 22336TIP3 OH223581 8.564 6.863 0.967 0.4624 0.0649 0.6474 22336TIP3 H123582 8.475 6.829 0.964 -0.0520 1.3991 -0.9008 22336TIP3 H223583 8.614 6.807 0.907 0.5957 -0.4555 1.2345 22337TIP3 OH223584 11.540 1.031 0.525 -0.1265 0.0307 0.1735 22337TIP3 H123585 11.501 0.946 0.544 -0.6164 0.4894 1.2787 22337TIP3 H223586 11.579 1.059 0.608 1.1782 0.3145 -0.4931 22338TIP3 OH223587 3.419 10.090 1.683 0.1549 -0.4129 0.0968 22338TIP3 H123588 3.375 10.020 1.635 1.0162 0.5355 -2.2475 22338TIP3 H223589 3.347 10.145 1.716 -0.4828 -1.4173 0.4115 22339TIP3 OH223590 9.902 5.506 8.395 -0.0754 -0.5289 -0.6993 22339TIP3 H123591 9.809 5.483 8.388 -0.6235 0.8870 1.1859 22339TIP3 H223592 9.920 5.556 8.315 -1.4693 0.7935 -0.2366 22340TIP3 OH223593 3.419 7.959 10.429 -0.3828 -0.5445 0.0094 22340TIP3 H123594 3.504 7.913 10.431 0.0185 0.1880 1.2580 22340TIP3 H223595 3.429 8.030 10.493 -1.8126 -0.2000 -0.1170 22341TIP3 OH223596 3.766 7.349 13.494 1.1736 0.4804 0.1539 22341TIP3 H123597 3.740 7.436 13.464 1.2757 0.7597 0.8548 22341TIP3 H223598 3.858 7.359 13.519 1.2263 0.1321 0.1097 22342TIP3 OH223599 3.520 9.174 11.081 -0.4717 0.4513 0.1501 22342TIP3 H123600 3.444 9.208 11.127 -1.5234 -0.1239 -1.0950 22342TIP3 H223601 3.484 9.121 11.010 1.0795 -1.2398 0.5220 22343TIP3 OH223602 11.070 0.096 9.193 0.1889 -0.3298 -0.2300 22343TIP3 H123603 11.058 0.162 9.124 -0.4580 -1.3962 -1.1660 22343TIP3 H223604 11.152 0.121 9.236 0.1304 0.8868 -0.7799 22344TIP3 OH223605 9.276 6.421 10.824 0.0287 -0.0144 -0.3412 22344TIP3 H123606 9.290 6.375 10.741 -1.0938 -1.9339 0.4870 22344TIP3 H223607 9.364 6.452 10.848 0.4001 0.5047 -2.1545 22345TIP3 OH223608 0.991 10.390 2.996 0.1588 0.3737 0.4785 22345TIP3 H123609 0.972 10.376 2.904 -1.2100 1.4331 0.5618 22345TIP3 H223610 0.932 10.461 3.022 1.4011 0.9451 1.8622 22346TIP3 OH223611 3.645 10.924 0.190 -0.1975 0.7921 -0.3018 22346TIP3 H123612 3.605 10.841 0.162 1.5759 -0.8992 1.8222 22346TIP3 H223613 3.708 10.944 0.120 0.0635 -0.1975 -0.3660 22347TIP3 OH223614 7.918 3.526 0.188 -0.0123 -0.2021 0.0344 22347TIP3 H123615 7.980 3.485 0.127 0.0385 -0.1305 0.0383 22347TIP3 H223616 7.853 3.568 0.133 0.8963 1.2200 -0.0015 22348TIP3 OH223617 3.220 10.453 3.523 0.3471 -0.5013 -0.0985 22348TIP3 H123618 3.247 10.543 3.541 3.1100 -1.2257 -0.2057 22348TIP3 H223619 3.302 10.405 3.511 -0.9327 -3.3997 1.6595 22349TIP3 OH223620 4.282 6.173 0.513 0.4249 0.0794 0.5163 22349TIP3 H123621 4.362 6.121 0.515 0.9990 0.9303 0.1528 22349TIP3 H223622 4.222 6.127 0.573 0.5216 -1.5742 -0.6065 22350TIP3 OH223623 5.040 4.004 0.511 -0.7117 0.1666 -0.6038 22350TIP3 H123624 5.072 3.927 0.464 -0.7204 -0.5518 0.5087 22350TIP3 H223625 5.118 4.039 0.554 -1.2871 -1.6345 2.1820 22351TIP3 OH223626 5.115 0.848 3.613 -0.6451 -0.4550 -0.3133 22351TIP3 H123627 5.044 0.867 3.675 0.1637 -0.1972 0.5517 22351TIP3 H223628 5.071 0.809 3.537 -1.9271 1.3265 -0.5502 22352TIP3 OH223629 0.538 10.631 4.317 0.3843 -0.4353 -0.4341 22352TIP3 H123630 0.621 10.657 4.277 0.3324 0.8359 0.2409 22352TIP3 H223631 0.521 10.698 4.383 -1.5711 -0.1925 -1.1087 22353TIP3 OH223632 2.260 9.423 8.798 0.0866 -0.4948 -0.4514 22353TIP3 H123633 2.271 9.485 8.869 1.4095 -1.9287 0.6581 22353TIP3 H223634 2.169 9.433 8.771 -0.4314 0.1282 1.4039 22354TIP3 OH223635 0.397 4.649 0.844 -0.2265 0.1613 -0.1232 22354TIP3 H123636 0.319 4.649 0.789 -1.1667 -0.2353 1.1545 22354TIP3 H223637 0.376 4.708 0.916 0.8297 0.3762 0.0271 22355TIP3 OH223638 3.113 8.510 0.044 0.2804 -0.2640 -0.0330 22355TIP3 H123639 3.083 8.567 0.115 -0.6805 0.7913 -1.2456 22355TIP3 H223640 3.128 8.425 0.086 -2.9513 -0.4704 0.9652 22356TIP3 OH223641 0.496 6.074 9.906 -0.6365 -0.0069 -0.4469 22356TIP3 H123642 0.436 6.145 9.928 -0.2793 0.7743 -1.8676 22356TIP3 H223643 0.556 6.069 9.981 -0.4555 1.4382 -0.4644 22357TIP3 OH223644 3.873 2.242 12.508 0.1523 0.2599 0.1575 22357TIP3 H123645 3.820 2.299 12.563 1.1230 1.7742 -0.4272 22357TIP3 H223646 3.860 2.275 12.419 -0.1528 -1.1580 -0.3676 22358TIP3 OH223647 5.593 8.661 2.381 -0.3441 -0.6021 0.7592 22358TIP3 H123648 5.608 8.754 2.368 -1.8506 -0.4876 -0.4676 22358TIP3 H223649 5.533 8.656 2.455 -0.7386 -0.5532 0.4450 22359TIP3 OH223650 0.710 4.599 0.234 0.7507 -0.0436 -0.0891 22359TIP3 H123651 0.633 4.648 0.262 -0.1041 -0.4005 -1.7007 22359TIP3 H223652 0.774 4.613 0.304 0.0251 2.1207 0.2362 22360TIP3 OH223653 8.510 1.231 0.614 -0.3081 -0.2794 0.3467 22360TIP3 H123654 8.438 1.250 0.554 -0.6592 0.6335 1.0196 22360TIP3 H223655 8.467 1.203 0.695 0.1808 -3.8631 -0.4712 22361TIP3 OH223656 1.072 4.674 9.969 0.4390 -0.1990 -0.1266 22361TIP3 H123657 1.050 4.756 10.014 2.5887 -0.3098 1.2591 22361TIP3 H223658 1.000 4.615 9.990 -0.6556 1.0057 -0.3313 22362TIP3 OH223659 4.564 5.345 9.112 -0.0022 -0.0353 -0.6644 22362TIP3 H123660 4.552 5.439 9.120 -1.6043 -0.3937 3.3426 22362TIP3 H223661 4.475 5.308 9.117 0.7318 -1.7940 1.0125 22363TIP3 OH223662 8.946 6.290 0.312 0.3980 0.0636 0.0548 22363TIP3 H123663 8.982 6.322 0.230 0.6744 0.3044 0.2677 22363TIP3 H223664 8.878 6.227 0.286 0.0669 0.5853 -0.3600 22364TIP3 OH223665 3.017 3.225 1.115 0.4010 -0.6872 -0.1344 22364TIP3 H123666 2.994 3.309 1.155 1.4109 -1.0417 1.2585 22364TIP3 H223667 3.104 3.240 1.077 0.0319 -0.7511 -1.0359 22365TIP3 OH223668 2.319 1.300 0.655 0.0900 0.4287 0.1616 22365TIP3 H123669 2.243 1.242 0.646 0.5784 -0.4295 1.2697 22365TIP3 H223670 2.383 1.264 0.594 -0.8242 1.9929 -1.8349 22366TIP3 OH223671 11.289 8.036 2.585 -0.0472 -0.3014 -0.1951 22366TIP3 H123672 11.360 7.973 2.593 -0.9742 -1.1890 1.5591 22366TIP3 H223673 11.325 8.118 2.617 0.4831 -0.4868 -0.3108 22367TIP3 OH223674 11.047 8.166 9.677 -0.6393 -0.5745 0.6881 22367TIP3 H123675 11.012 8.159 9.588 -0.5593 0.2853 0.5853 22367TIP3 H223676 10.970 8.177 9.733 -0.5933 0.8230 0.5123 22368TIP3 OH223677 1.486 6.575 2.422 -0.1481 -0.8146 -0.0101 22368TIP3 H123678 1.528 6.489 2.417 2.5736 0.4293 -0.2444 22368TIP3 H223679 1.481 6.594 2.516 2.8343 0.2887 0.0311 22369TIP3 OH223680 0.935 10.868 2.064 0.0415 0.2940 -0.2972 22369TIP3 H123681 0.847 10.838 2.084 -0.2866 0.5147 -1.3708 22369TIP3 H223682 0.992 10.809 2.113 -0.5823 -1.8540 -2.0453 22370TIP3 OH223683 7.973 11.575 1.479 0.4590 -0.0011 -0.2457 22370TIP3 H123684 7.999 11.523 1.403 0.6595 0.2027 -0.3169 22370TIP3 H223685 7.878 11.575 1.477 0.4609 -0.2465 -0.3279 22371TIP3 OH223686 0.708 2.891 2.701 -0.1253 -0.3807 -0.0563 22371TIP3 H123687 0.623 2.905 2.744 0.8221 -1.7581 2.5012 22371TIP3 H223688 0.769 2.944 2.752 0.7945 -0.6404 -0.8680 22372TIP3 OH223689 7.797 7.557 1.370 0.5464 -0.7887 -0.3003 22372TIP3 H123690 7.772 7.604 1.449 2.6300 -1.5828 0.9354 22372TIP3 H223691 7.801 7.465 1.397 -0.2781 -1.2775 -1.7777 22373TIP3 OH223692 1.810 2.411 2.846 0.3020 0.9972 -0.0569 22373TIP3 H123693 1.822 2.488 2.789 0.6367 0.4234 -0.7758 22373TIP3 H223694 1.892 2.406 2.896 -0.2875 1.9388 1.0272 22374TIP3 OH223695 2.233 11.132 1.893 -0.3448 -0.1194 0.8188 22374TIP3 H123696 2.214 11.110 1.802 -0.8819 -0.2486 0.9582 22374TIP3 H223697 2.306 11.194 1.888 0.1484 -0.7314 0.3461 22375TIP3 OH223698 0.810 6.819 9.370 -0.3882 0.1767 0.1898 22375TIP3 H123699 0.876 6.777 9.315 -0.0705 0.2422 0.5139 22375TIP3 H223700 0.735 6.830 9.313 -0.8687 -1.8113 0.3487 22376TIP3 OH223701 10.263 1.542 10.471 0.1573 -0.6891 0.6037 22376TIP3 H123702 10.220 1.617 10.512 -0.0570 -0.3818 -0.1604 22376TIP3 H223703 10.336 1.580 10.422 -1.4352 -0.5962 -1.9083 22377TIP3 OH223704 0.718 4.648 2.516 0.0042 -0.3064 -0.1523 22377TIP3 H123705 0.657 4.586 2.476 -0.9321 0.5356 -0.0695 22377TIP3 H223706 0.776 4.594 2.569 -1.0367 -1.0711 0.2369 22378TIP3 OH223707 8.977 9.394 4.954 -0.3898 0.2015 -0.1171 22378TIP3 H123708 9.054 9.344 4.981 0.2111 1.4420 0.5800 22378TIP3 H223709 8.904 9.352 4.998 0.2175 0.4407 1.1753 22379TIP3 OH223710 4.402 0.850 1.365 -0.9757 -0.3424 -0.2911 22379TIP3 H123711 4.407 0.855 1.461 0.3097 2.3234 -0.4237 22379TIP3 H223712 4.308 0.851 1.346 -1.2294 0.4369 0.9030 22380TIP3 OH223713 11.057 10.163 13.162 -0.1740 -0.0046 -0.0218 22380TIP3 H123714 10.971 10.200 13.183 0.6949 1.6526 0.7875 22380TIP3 H223715 11.096 10.143 13.247 0.2091 -0.9063 -0.3910 22381TIP3 OH223716 1.461 2.961 9.502 -0.4202 0.6867 0.4206 22381TIP3 H123717 1.516 2.976 9.579 0.1353 -2.8678 0.8926 22381TIP3 H223718 1.378 2.928 9.538 -0.2816 -0.6603 -0.4185 22382TIP3 OH223719 1.255 7.739 4.347 -0.2942 0.1889 -0.0835 22382TIP3 H123720 1.203 7.715 4.424 -1.7913 -0.7936 -1.3274 22382TIP3 H223721 1.190 7.762 4.281 0.9640 1.1751 -1.0118 22383TIP3 OH223722 9.646 6.020 9.811 -0.0455 -0.5183 -0.1364 22383TIP3 H123723 9.706 5.945 9.802 -0.8076 -1.2537 0.7362 22383TIP3 H223724 9.570 5.985 9.857 -0.2496 0.8947 0.6723 22384TIP3 OH223725 1.941 9.204 2.602 0.7147 0.0999 -0.3918 22384TIP3 H123726 2.004 9.134 2.620 0.6551 0.3942 1.1155 22384TIP3 H223727 1.937 9.254 2.684 0.2888 1.5007 -1.2309 22385TIP3 OH223728 8.743 8.890 13.499 -0.1850 0.0993 -0.2501 22385TIP3 H123729 8.711 8.805 13.529 -1.5804 0.4405 -0.7244 22385TIP3 H223730 8.809 8.869 13.433 -0.8302 -0.6166 -0.6748 22386TIP3 OH223731 10.818 8.343 11.191 -0.1150 0.5025 -0.7310 22386TIP3 H123732 10.736 8.328 11.239 -0.1023 1.1490 -0.4967 22386TIP3 H223733 10.817 8.437 11.171 1.0348 0.7272 0.1451 22387TIP3 OH223734 9.573 6.551 10.462 0.4045 -0.2222 0.0626 22387TIP3 H123735 9.623 6.623 10.424 -0.5058 0.3660 -0.0724 22387TIP3 H223736 9.594 6.553 10.555 1.7618 -0.9369 -0.2022 22388TIP3 OH223737 11.019 2.917 2.133 0.3984 0.0466 0.1039 22388TIP3 H123738 11.026 2.835 2.084 -0.4266 0.6912 -1.1641 22388TIP3 H223739 10.954 2.968 2.084 -0.8851 0.5297 2.2058 22389TIP3 OH223740 3.527 2.282 11.406 -0.3477 0.2423 0.1235 22389TIP3 H123741 3.608 2.270 11.456 -1.4539 0.7063 2.1824 22389TIP3 H223742 3.464 2.224 11.448 -1.1028 -0.1253 -1.4459 22390TIP3 OH223743 7.077 1.280 1.011 -0.4220 -0.0298 0.2502 22390TIP3 H123744 7.116 1.315 0.931 2.7118 -2.2927 0.6214 22390TIP3 H223745 7.011 1.217 0.980 -0.5725 0.4746 -0.4903 22391TIP3 OH223746 4.585 0.750 0.306 -0.1002 0.7959 -0.3695 22391TIP3 H123747 4.601 0.767 0.399 0.1776 0.2526 -0.3126 22391TIP3 H223748 4.597 0.656 0.296 0.9734 0.9909 -1.1608 22392TIP3 OH223749 7.322 7.472 13.100 0.2782 -0.2361 0.8019 22392TIP3 H123750 7.268 7.393 13.087 -2.4816 1.6910 -0.5082 22392TIP3 H223751 7.329 7.481 13.195 0.5340 -1.9483 0.9764 22393TIP3 OH223752 10.526 6.371 3.967 0.1590 -0.5469 -0.4010 22393TIP3 H123753 10.438 6.356 4.003 -0.0880 -0.1080 -0.8094 22393TIP3 H223754 10.539 6.465 3.974 0.6993 -0.6405 -0.1241 22394TIP3 OH223755 3.619 0.442 3.116 -0.0252 0.0595 -0.5912 22394TIP3 H123756 3.663 0.465 3.035 -0.4654 -0.4637 -0.9875 22394TIP3 H223757 3.576 0.359 3.097 -0.1700 -0.0421 0.1637 22395TIP3 OH223758 6.504 8.062 11.892 -0.4370 0.2131 0.7712 22395TIP3 H123759 6.468 8.106 11.969 0.4339 2.4197 -0.0079 22395TIP3 H223760 6.556 8.129 11.848 0.5588 -1.4948 -0.7873 22396TIP3 OH223761 11.522 5.726 4.321 0.1383 -0.3261 -0.5473 22396TIP3 H123762 11.483 5.745 4.235 1.3384 0.0355 -1.0232 22396TIP3 H223763 11.472 5.650 4.352 -1.7887 0.8480 -0.5618 22397TIP3 OH223764 7.795 4.847 8.587 0.1329 -0.5438 -0.2958 22397TIP3 H123765 7.838 4.806 8.512 -0.0921 -1.8907 0.2781 22397TIP3 H223766 7.715 4.796 8.598 0.0138 -0.1510 0.6511 22398TIP3 OH223767 7.453 4.714 4.310 -0.0038 -0.0004 -0.3918 22398TIP3 H123768 7.469 4.678 4.397 0.6798 1.2684 0.0352 22398TIP3 H223769 7.481 4.646 4.249 0.0795 -0.6586 0.3730 22399TIP3 OH223770 11.334 9.874 10.140 0.3681 -0.1786 -0.3378 22399TIP3 H123771 11.240 9.893 10.140 0.1344 -1.1716 -1.7450 22399TIP3 H223772 11.376 9.958 10.157 -0.7540 0.4036 -0.3644 22400TIP3 OH223773 10.996 5.975 13.553 -0.1221 0.1525 0.6768 22400TIP3 H123774 10.907 5.982 13.589 -0.1718 -2.5464 1.2806 22400TIP3 H223775 10.987 5.916 13.479 0.8972 1.3932 -0.4713 22401TIP3 OH223776 6.318 2.299 11.559 0.5071 -0.1258 -0.2547 22401TIP3 H123777 6.344 2.303 11.651 1.3019 0.5754 -0.5009 22401TIP3 H223778 6.400 2.294 11.510 0.1064 -0.1886 -0.9430 22402TIP3 OH223779 9.353 11.122 10.516 0.4201 0.3723 0.0042 22402TIP3 H123780 9.309 11.207 10.519 0.5104 0.4005 1.1539 22402TIP3 H223781 9.293 11.062 10.561 0.6058 -0.0499 -0.3042 22403TIP3 OH223782 3.185 10.609 3.126 -0.1486 -0.4022 -0.0777 22403TIP3 H123783 3.272 10.645 3.110 -0.2109 -0.8132 -1.4126 22403TIP3 H223784 3.125 10.667 3.079 -0.5953 -0.2136 0.6990 22404TIP3 OH223785 9.880 5.895 0.439 0.0687 -0.0732 -0.3794 22404TIP3 H123786 9.975 5.902 0.453 0.2196 0.3287 -1.5030 22404TIP3 H223787 9.841 5.954 0.504 0.6286 0.4119 -0.4794 22405TIP3 OH223788 10.587 5.144 11.283 -0.3587 -0.9478 -0.3847 22405TIP3 H123789 10.492 5.152 11.273 -0.4825 -1.4534 0.3398 22405TIP3 H223790 10.618 5.235 11.281 -1.0475 -0.6482 1.0953 22406TIP3 OH223791 1.042 4.953 11.640 0.0065 -0.6893 -0.0146 22406TIP3 H123792 1.075 4.873 11.600 -0.4999 -0.1447 -1.6060 22406TIP3 H223793 0.983 4.990 11.575 1.0193 1.5123 0.2214 22407TIP3 OH223794 2.286 8.905 0.628 -0.1318 0.3593 -0.0867 22407TIP3 H123795 2.208 8.851 0.641 0.0911 0.2548 0.9169 22407TIP3 H223796 2.270 8.951 0.545 -1.7366 1.1508 0.6115 22408TIP3 OH223797 7.320 0.674 12.729 0.1516 0.6377 -0.2994 22408TIP3 H123798 7.337 0.760 12.767 2.5362 -0.3791 1.2019 22408TIP3 H223799 7.399 0.654 12.678 -0.1689 -0.8189 -0.2836 22409TIP3 OH223800 2.091 8.873 3.278 -0.1564 0.9856 -0.9120 22409TIP3 H123801 2.015 8.924 3.251 0.9729 1.6648 -3.1587 22409TIP3 H223802 2.153 8.938 3.311 -0.1589 0.5623 -0.0449 22410TIP3 OH223803 0.732 0.458 3.347 0.0333 -0.3577 -0.2206 22410TIP3 H123804 0.674 0.501 3.410 -1.1164 -0.5379 -1.1130 22410TIP3 H223805 0.820 0.471 3.382 -0.5966 -1.0274 1.7646 22411TIP3 OH223806 1.792 4.637 4.366 -0.5068 0.0258 0.6100 22411TIP3 H123807 1.707 4.611 4.401 -0.8254 -0.3430 -0.3970 22411TIP3 H223808 1.842 4.556 4.362 -0.3644 0.1184 0.5160 22412TIP3 OH223809 11.610 2.841 9.000 -0.4309 0.6805 -0.5798 22412TIP3 H123810 11.549 2.771 9.022 0.2801 -0.1914 -1.3187 22412TIP3 H223811 11.555 2.919 8.992 -1.3198 0.0951 -0.3493 22413TIP3 OH223812 2.293 6.571 1.522 0.0980 -0.2052 -0.5546 22413TIP3 H123813 2.263 6.495 1.571 -1.2493 -0.3229 -1.4993 22413TIP3 H223814 2.360 6.537 1.463 0.6099 -0.3517 0.1030 22414TIP3 OH223815 8.757 4.078 2.285 -0.1845 0.2613 -0.0128 22414TIP3 H123816 8.799 4.114 2.363 -0.0588 0.0254 0.0281 22414TIP3 H223817 8.663 4.087 2.302 -0.1582 0.1073 0.2121 22415TIP3 OH223818 2.823 10.802 9.767 -0.1851 0.0932 0.1421 22415TIP3 H123819 2.767 10.725 9.769 -0.7679 0.5225 0.9096 22415TIP3 H223820 2.903 10.772 9.723 -0.7280 -0.7130 -0.3240 22416TIP3 OH223821 1.746 10.611 0.806 0.2771 0.3219 -0.0571 22416TIP3 H123822 1.710 10.603 0.718 0.4140 -3.1800 0.0793 22416TIP3 H223823 1.671 10.636 0.860 -0.9366 -2.0087 -0.5393 22417TIP3 OH223824 5.542 7.598 13.353 0.3051 0.2461 0.1566 22417TIP3 H123825 5.480 7.552 13.410 -0.1459 0.9192 0.2155 22417TIP3 H223826 5.512 7.689 13.352 -0.6926 -0.0375 -2.4510 22418TIP3 OH223827 6.507 3.860 8.527 -0.1821 -0.1319 0.4656 22418TIP3 H123828 6.413 3.867 8.507 0.1416 0.4982 -0.9738 22418TIP3 H223829 6.519 3.919 8.602 -0.5587 1.6575 -0.8059 22419TIP3 OH223830 3.336 5.721 10.003 0.3458 0.0776 -1.0103 22419TIP3 H123831 3.323 5.799 9.949 -1.4732 2.1956 2.2162 22419TIP3 H223832 3.342 5.753 10.092 1.1830 -3.3891 0.3521 22420TIP3 OH223833 8.228 10.042 1.147 -0.0434 0.1135 0.2241 22420TIP3 H123834 8.261 10.095 1.075 -0.0328 0.0139 0.1554 22420TIP3 H223835 8.161 10.096 1.188 -0.2182 0.0772 -0.0099 22421TIP3 OH223836 11.114 3.261 3.044 0.0457 -0.5003 0.1073 22421TIP3 H123837 11.147 3.351 3.040 0.0588 -0.3639 2.1511 22421TIP3 H223838 11.071 3.248 2.960 1.7407 0.7192 -1.0284 22422TIP3 OH223839 3.935 6.499 9.889 0.5149 -0.0192 0.5844 22422TIP3 H123840 3.844 6.476 9.907 0.2525 0.0532 -0.5797 22422TIP3 H223841 3.931 6.590 9.859 0.5119 -1.0175 -2.7617 22423TIP3 OH223842 0.558 2.029 3.136 -0.0537 -0.0442 -0.2071 22423TIP3 H123843 0.619 1.956 3.136 0.5731 0.4269 1.6748 22423TIP3 H223844 0.497 2.010 3.207 -1.3058 0.1589 -1.1909 22424TIP3 OH223845 0.472 11.517 0.437 -0.1762 0.2940 -0.1113 22424TIP3 H123846 0.500 11.562 0.357 2.2846 2.3622 1.7268 22424TIP3 H223847 0.517 11.432 0.434 1.0030 0.8957 -0.3603 22425TIP3 OH223848 7.043 6.940 10.014 0.1645 -0.7765 -0.2613 22425TIP3 H123849 7.039 6.868 10.078 -1.5689 1.2361 2.0840 22425TIP3 H223850 6.960 6.986 10.024 1.2260 1.6302 -1.6131 22426TIP3 OH223851 11.486 4.525 11.474 0.5343 -0.8273 -0.4366 22426TIP3 H123852 11.504 4.600 11.417 0.9536 -1.4214 -1.0913 22426TIP3 H223853 11.492 4.449 11.417 -0.5497 -1.3232 0.0836 22427TIP3 OH223854 10.315 11.075 2.104 -0.1509 -0.0116 0.6191 22427TIP3 H123855 10.338 11.159 2.065 0.7730 0.0843 1.3231 22427TIP3 H223856 10.391 11.053 2.158 -1.3784 -0.1236 2.3743 22428TIP3 OH223857 9.635 1.683 3.638 -1.0799 -0.2217 0.0072 22428TIP3 H123858 9.709 1.743 3.650 -1.0680 -0.3504 0.6331 22428TIP3 H223859 9.559 1.740 3.626 -1.1308 -0.0680 0.9899 22429TIP3 OH223860 10.668 0.260 12.380 0.1614 0.1642 0.5475 22429TIP3 H123861 10.755 0.291 12.407 -0.2039 0.8359 0.9676 22429TIP3 H223862 10.608 0.328 12.409 -0.6269 -0.7723 1.1648 22430TIP3 OH223863 10.267 4.184 10.107 -0.2217 0.1987 0.2287 22430TIP3 H123864 10.188 4.164 10.157 0.2538 -1.3101 0.4359 22430TIP3 H223865 10.248 4.152 10.019 0.5127 -1.1213 0.5296 22431TIP3 OH223866 8.984 1.045 12.234 -0.2003 -0.5795 0.4148 22431TIP3 H123867 9.063 1.037 12.288 -0.5419 -0.9916 0.8695 22431TIP3 H223868 8.922 0.984 12.275 -0.3360 -1.2109 -0.6913 22432TIP3 OH223869 5.726 1.496 11.049 0.1781 0.1434 -0.0593 22432TIP3 H123870 5.797 1.516 10.988 -1.6362 2.3478 -1.6315 22432TIP3 H223871 5.660 1.454 10.995 -0.7953 0.6012 0.7463 22433TIP3 OH223872 1.140 6.544 12.780 -0.1163 -0.6701 -0.2202 22433TIP3 H123873 1.097 6.469 12.738 -0.6822 -1.1384 1.1245 22433TIP3 H223874 1.068 6.598 12.811 0.2752 -0.5855 0.5497 22434TIP3 OH223875 9.049 0.592 13.185 0.1813 0.3713 -0.5249 22434TIP3 H123876 9.068 0.559 13.273 -0.7461 0.7924 -0.1570 22434TIP3 H223877 9.121 0.652 13.167 2.2393 -2.1751 -1.4415 22435TIP3 OH223878 0.851 9.102 10.830 1.0368 -0.3258 -0.1418 22435TIP3 H123879 0.839 9.093 10.924 0.9034 -1.8097 -0.2763 22435TIP3 H223880 0.944 9.124 10.820 1.3794 -1.5031 0.2859 22436TIP3 OH223881 2.787 4.258 10.726 -0.2054 -0.2506 -0.1426 22436TIP3 H123882 2.833 4.262 10.642 2.0941 0.8462 1.0579 22436TIP3 H223883 2.768 4.166 10.739 0.9503 -0.6458 -1.0810 22437TIP3 OH223884 3.395 2.683 2.370 0.4043 -0.3374 0.6043 22437TIP3 H123885 3.359 2.609 2.421 -1.0107 0.8218 1.3632 22437TIP3 H223886 3.320 2.718 2.323 1.2361 0.1147 -0.4099 22438TIP3 OH223887 11.471 3.338 3.722 -0.0287 -0.4878 -0.0399 22438TIP3 H123888 11.500 3.269 3.783 0.4014 -0.4093 -0.1534 22438TIP3 H223889 11.510 3.418 3.756 1.5346 -0.6790 -1.2969 22439TIP3 OH223890 0.971 6.009 0.749 -0.1175 0.0038 0.2716 22439TIP3 H123891 0.956 5.930 0.802 -1.1247 -0.2886 -0.4232 22439TIP3 H223892 0.932 5.989 0.664 1.9883 0.2334 -0.8241 22440TIP3 OH223893 10.383 7.485 1.513 0.3144 0.0819 0.4504 22440TIP3 H123894 10.314 7.504 1.449 1.0612 0.1423 -0.3592 22440TIP3 H223895 10.366 7.546 1.585 -0.2867 0.3150 0.1186 22441TIP3 OH223896 4.787 4.372 9.940 -0.2055 0.8450 0.5606 22441TIP3 H123897 4.717 4.376 10.005 0.8566 -0.2209 1.8293 22441TIP3 H223898 4.802 4.278 9.926 -1.9479 0.9194 -3.0301 22442TIP3 OH223899 10.222 9.736 4.770 -0.0918 0.1902 -0.0464 22442TIP3 H123900 10.167 9.740 4.848 -0.2569 1.9194 -0.2125 22442TIP3 H223901 10.296 9.793 4.790 0.8187 -0.8129 -0.4574 22443TIP3 OH223902 2.406 10.282 0.945 -0.8139 -0.4196 0.1501 22443TIP3 H123903 2.421 10.363 0.897 -0.2867 -0.2407 0.5974 22443TIP3 H223904 2.349 10.230 0.889 -2.4262 0.8674 0.4917 22444TIP3 OH223905 8.139 8.337 13.357 0.6063 -0.3267 -0.0531 22444TIP3 H123906 8.146 8.247 13.326 1.3347 -1.1875 2.3675 22444TIP3 H223907 8.122 8.329 13.451 -0.6596 2.0827 0.0044 22445TIP3 OH223908 0.079 9.648 9.319 -0.0962 -0.1038 0.1248 22445TIP3 H123909 0.120 9.627 9.235 -0.5759 -1.8727 0.3056 22445TIP3 H223910 0.150 9.648 9.382 -0.0662 -1.0557 0.0914 22446TIP3 OH223911 0.229 6.526 3.501 0.5435 -0.0232 -0.0926 22446TIP3 H123912 0.238 6.441 3.458 -0.6482 0.1672 -0.7485 22446TIP3 H223913 0.258 6.511 3.591 -0.6009 -1.3840 0.0805 22447TIP3 OH223914 4.051 6.959 11.994 1.0771 0.1595 0.0545 22447TIP3 H123915 4.060 7.021 12.066 -0.2934 0.7953 -0.2812 22447TIP3 H223916 4.108 6.886 12.018 1.9341 1.0877 0.9550 22448TIP3 OH223917 1.347 0.639 2.842 0.0216 -0.2547 -0.3402 22448TIP3 H123918 1.279 0.705 2.827 -0.1692 -0.3994 -0.0992 22448TIP3 H223919 1.337 0.577 2.770 -1.0322 -1.0651 0.4677 22449TIP3 OH223920 0.984 1.524 9.688 -0.4039 -0.7545 -0.2399 22449TIP3 H123921 0.928 1.582 9.739 0.9885 -1.2575 2.0542 22449TIP3 H223922 1.059 1.578 9.663 -1.3145 -0.3755 -2.3093 22450TIP3 OH223923 7.315 8.956 12.538 0.0910 0.6630 0.9445 22450TIP3 H123924 7.371 9.031 12.516 -2.2166 2.6537 1.3772 22450TIP3 H223925 7.263 8.942 12.459 -0.4554 0.4597 1.3332 22451TIP3 OH223926 10.932 9.710 1.068 -0.1000 -0.3327 -0.1251 22451TIP3 H123927 10.917 9.717 0.974 1.0639 -0.8182 -0.3647 22451TIP3 H223928 10.956 9.798 1.095 1.9572 -0.6204 -0.7689 22452TIP3 OH223929 6.638 11.594 13.492 0.3670 0.1402 -0.6844 22452TIP3 H123930 6.590 11.577 13.573 0.5523 1.3439 -0.3070 22452TIP3 H223931 6.574 11.635 13.434 0.2705 -0.5967 -1.1105 22453TIP3 OH223932 10.658 7.876 1.682 0.1080 0.1368 0.1636 22453TIP3 H123933 10.571 7.838 1.693 -0.2029 0.8343 0.1431 22453TIP3 H223934 10.697 7.871 1.769 -0.0274 0.0026 0.2176 22454TIP3 OH223935 1.350 9.266 0.394 0.1775 0.1055 0.0224 22454TIP3 H123936 1.337 9.359 0.378 -0.4204 -0.0452 -0.4169 22454TIP3 H223937 1.261 9.230 0.398 0.3915 -0.8576 -2.3197 22455TIP3 OH223938 4.782 6.627 1.050 0.1351 0.5493 -0.1696 22455TIP3 H123939 4.867 6.626 1.095 0.5875 0.2744 -0.9988 22455TIP3 H223940 4.785 6.549 0.993 -2.3493 -1.9699 2.8012 22456TIP3 OH223941 10.721 4.447 10.315 -0.2817 0.1913 0.3707 22456TIP3 H123942 10.790 4.380 10.312 -0.4671 -0.0098 0.5378 22456TIP3 H223943 10.683 4.446 10.228 -0.4172 -0.0637 0.4312 22457TIP3 OH223944 8.235 5.311 11.070 0.0968 0.6481 0.0903 22457TIP3 H123945 8.153 5.287 11.026 -0.2977 -0.2261 1.2321 22457TIP3 H223946 8.234 5.260 11.151 2.0521 0.1710 -0.1262 22458TIP3 OH223947 0.533 9.815 13.067 -0.2785 -0.1385 0.3384 22458TIP3 H123948 0.534 9.858 12.981 -2.1999 -2.7588 -1.1446 22458TIP3 H223949 0.478 9.870 13.122 0.2328 1.1117 -0.3768 22459TIP3 OH223950 2.299 8.612 1.483 0.6013 -0.5968 -0.5910 22459TIP3 H123951 2.225 8.644 1.534 2.0028 -0.7176 1.6094 22459TIP3 H223952 2.323 8.529 1.524 -0.0445 -2.3027 -3.3264 22460TIP3 OH223953 0.098 1.222 12.596 0.0632 -0.3576 -0.7722 22460TIP3 H123954 0.084 1.161 12.523 0.9200 -0.4292 -0.8837 22460TIP3 H223955 0.173 1.275 12.569 -0.3047 0.3591 -0.4178 22461TIP3 OH223956 8.318 10.748 10.274 0.0318 -0.3207 0.0180 22461TIP3 H123957 8.400 10.763 10.322 0.1500 0.0259 -0.2833 22461TIP3 H223958 8.343 10.692 10.201 0.0498 -0.0388 -0.1979 22462TIP3 OH223959 4.951 3.497 2.966 0.3408 -0.9253 0.4711 22462TIP3 H123960 5.028 3.525 2.916 0.1300 1.5898 1.3811 22462TIP3 H223961 4.930 3.410 2.932 0.5989 0.3035 -3.3564 22463TIP3 OH223962 5.314 8.068 12.752 1.0330 -0.2804 -0.5885 22463TIP3 H123963 5.266 8.041 12.830 1.5653 -1.1961 -0.5701 22463TIP3 H223964 5.269 8.148 12.724 -0.3270 -0.9410 -0.4091 22464TIP3 OH223965 10.385 0.169 12.211 0.3550 -0.3100 0.1089 22464TIP3 H123966 10.322 0.132 12.272 0.6948 -0.7388 0.2037 22464TIP3 H223967 10.352 0.257 12.192 0.0404 -0.3226 0.6010 22465TIP3 OH223968 10.099 8.763 13.085 0.5445 -0.4868 0.0451 22465TIP3 H123969 10.106 8.753 13.180 -0.0147 -0.3620 0.1031 22465TIP3 H223970 10.067 8.678 13.054 -0.0706 -0.2707 0.0657 22466TIP3 OH223971 10.050 6.783 10.528 0.1232 0.1395 0.2868 22466TIP3 H123972 10.142 6.774 10.507 0.4177 0.7285 1.2736 22466TIP3 H223973 10.028 6.874 10.507 0.1697 0.4435 1.5036 22467TIP3 OH223974 0.837 0.614 0.853 0.2884 -0.0514 -0.3363 22467TIP3 H123975 0.866 0.603 0.762 -0.8321 0.4172 -0.7609 22467TIP3 H223976 0.744 0.633 0.846 0.0486 -0.6983 0.9637 22468TIP3 OH223977 2.670 1.212 4.269 0.2323 -0.4157 0.8690 22468TIP3 H123978 2.752 1.232 4.314 0.6716 0.0818 -0.1184 22468TIP3 H223979 2.602 1.232 4.333 0.7810 1.5041 0.9152 22469TIP3 OH223980 2.753 11.089 9.812 -0.3840 -0.1752 0.4302 22469TIP3 H123981 2.814 11.032 9.764 0.1982 1.0600 -0.3560 22469TIP3 H223982 2.748 11.168 9.759 -0.5849 0.8106 1.8593 22470TIP3 OH223983 7.890 2.044 9.193 -0.2552 0.4012 -0.1954 22470TIP3 H123984 7.919 1.953 9.194 0.6506 0.6382 -1.7309 22470TIP3 H223985 7.971 2.095 9.183 -0.8900 1.2689 -1.1630 22471TIP3 OH223986 1.907 8.452 10.927 0.5409 -0.4071 -0.1914 22471TIP3 H123987 1.826 8.502 10.912 1.5767 1.8859 1.2381 22471TIP3 H223988 1.977 8.516 10.915 2.2449 -2.4437 -1.8936 22472TIP3 OH223989 0.981 6.176 4.227 0.3787 -0.4572 0.0327 22472TIP3 H123990 0.898 6.168 4.180 -1.2699 1.0035 2.4392 22472TIP3 H223991 0.976 6.111 4.297 1.2686 -0.3714 0.1894 22473TIP3 OH223992 0.319 5.121 3.559 -0.2190 -0.3146 -0.3172 22473TIP3 H123993 0.304 5.027 3.553 -0.0019 -0.3084 -0.9490 22473TIP3 H223994 0.329 5.150 3.469 0.6241 0.1702 -0.0817 22474TIP3 OH223995 10.724 10.786 4.794 0.0262 0.2368 0.0185 22474TIP3 H123996 10.793 10.797 4.860 -1.7527 -0.2989 2.1114 22474TIP3 H223997 10.653 10.742 4.842 -2.0854 1.5136 -1.7879 22475TIP3 OH223998 3.635 7.804 10.500 -0.5839 0.1578 -0.6357 22475TIP3 H123999 3.682 7.814 10.583 -0.1344 1.8204 -1.0527 22475TIP3 H224000 3.636 7.710 10.483 -0.7113 -0.2194 1.2472 22476TIP3 OH224001 4.616 6.113 9.112 0.2274 -0.0128 -0.1910 22476TIP3 H124002 4.707 6.110 9.143 -0.3480 -2.6787 1.4649 22476TIP3 H224003 4.614 6.053 9.037 0.1824 1.5660 -1.5310 22477TIP3 OH224004 6.487 9.070 1.653 0.3208 -0.1887 -0.7436 22477TIP3 H124005 6.416 9.104 1.599 -0.1693 0.6201 0.3860 22477TIP3 H224006 6.499 8.980 1.623 -0.2066 0.1101 -1.9096 22478TIP3 OH224007 11.324 1.002 8.407 -0.3937 -0.2901 0.4199 22478TIP3 H124008 11.294 0.997 8.498 -1.3205 -0.0630 0.1367 22478TIP3 H224009 11.284 0.927 8.364 0.6528 -0.8322 0.3491 22479TIP3 OH224010 8.887 7.912 2.209 -0.3298 -0.5129 -0.1309 22479TIP3 H124011 8.980 7.916 2.229 0.0531 0.5432 -1.8815 22479TIP3 H224012 8.883 7.883 2.118 -1.4965 2.4704 -1.1711 22480TIP3 OH224013 8.577 7.984 1.070 -0.3801 -0.4592 -0.2497 22480TIP3 H124014 8.521 7.910 1.097 -0.2695 -0.1720 0.8018 22480TIP3 H224015 8.661 7.966 1.111 -1.0325 1.5028 2.2225 22481TIP3 OH224016 8.333 3.657 0.350 0.1171 -0.0116 0.1784 22481TIP3 H124017 8.243 3.668 0.318 0.2873 -0.8223 -0.6000 22481TIP3 H224018 8.323 3.619 0.437 -0.2898 -1.3011 -0.4035 22482TIP3 OH224019 5.397 7.358 12.149 -0.2673 -0.0775 0.0730 22482TIP3 H124020 5.309 7.320 12.161 -1.2876 2.1376 0.0422 22482TIP3 H224021 5.386 7.421 12.077 0.4862 2.6564 2.2021 22483TIP3 OH224022 4.573 1.218 10.717 0.1237 0.1631 0.5570 22483TIP3 H124023 4.547 1.154 10.783 -1.0876 -1.8266 -1.6772 22483TIP3 H224024 4.490 1.248 10.680 0.7814 0.6250 -0.5718 22484TIP3 OH224025 0.093 0.336 10.558 -0.1853 0.7635 0.5323 22484TIP3 H124026 0.107 0.424 10.592 0.7010 0.8854 -0.1160 22484TIP3 H224027 0.072 0.284 10.635 -1.2336 1.6354 0.8620 22485TIP3 OH224028 1.167 7.313 11.926 -0.3124 0.1911 -0.2616 22485TIP3 H124029 1.238 7.325 11.989 1.0959 -0.4587 -1.6566 22485TIP3 H224030 1.160 7.218 11.915 0.1918 0.3075 -1.8240 22486TIP3 OH224031 9.598 9.144 9.631 -0.3612 -0.3430 0.3376 22486TIP3 H124032 9.575 9.090 9.707 -5.0977 -2.2780 -2.0720 22486TIP3 H224033 9.533 9.214 9.630 0.1910 0.1866 -1.4178 22487TIP3 OH224034 -0.006 6.006 0.372 0.2489 -0.4110 -0.5556 22487TIP3 H124035 0.066 5.958 0.330 -0.8322 -0.6358 -2.2687 22487TIP3 H224036 -0.003 6.093 0.333 -1.1721 -0.8197 -1.6874 22488TIP3 OH224037 6.277 4.135 0.080 -0.0963 0.0422 -0.8041 22488TIP3 H124038 6.330 4.120 0.001 1.1376 0.3933 -0.0739 22488TIP3 H224039 6.315 4.213 0.119 0.1292 -0.8164 0.7861 22489TIP3 OH224040 1.999 10.053 3.402 0.2485 -0.5244 0.2525 22489TIP3 H124041 1.977 10.080 3.491 -1.2867 1.1852 -0.5771 22489TIP3 H224042 2.088 10.085 3.388 -0.1744 0.8593 0.5794 22490TIP3 OH224043 6.839 9.977 0.905 -0.3170 0.2166 0.2712 22490TIP3 H124044 6.767 9.976 0.842 0.7036 0.2505 -0.9366 22490TIP3 H224045 6.917 9.959 0.853 0.9095 2.7260 1.0927 22491TIP3 OH224046 4.968 4.413 0.031 0.2231 0.0243 -0.0414 22491TIP3 H124047 4.969 4.324 0.067 -0.9993 0.7172 1.8396 22491TIP3 H224048 4.936 4.468 0.103 1.3767 2.0760 -1.0130 22492TIP3 OH224049 5.105 0.194 2.795 -0.4450 0.5476 0.1193 22492TIP3 H124050 5.083 0.245 2.717 -0.9261 1.0737 0.5921 22492TIP3 H224051 5.057 0.237 2.866 0.6205 0.5685 0.8487 22493TIP3 OH224052 7.265 11.372 2.797 -0.2148 0.0342 0.2178 22493TIP3 H124053 7.197 11.309 2.820 -0.5337 -0.1070 -1.0009 22493TIP3 H224054 7.227 11.458 2.816 -0.1809 -0.1028 0.9016 22494TIP3 OH224055 2.433 5.635 1.167 0.3552 -0.3280 0.6082 22494TIP3 H124056 2.502 5.698 1.148 -1.5149 1.6729 -0.0197 22494TIP3 H224057 2.403 5.606 1.081 -1.4456 1.0519 0.7127 22495TIP3 OH224058 7.400 11.081 8.917 0.8959 0.6293 0.4205 22495TIP3 H124059 7.466 11.150 8.913 2.3732 -0.7397 -0.0239 22495TIP3 H224060 7.443 11.005 8.879 -0.6838 -0.5427 0.8717 22496TIP3 OH224061 9.584 5.736 9.379 -0.3894 0.1910 0.2485 22496TIP3 H124062 9.496 5.727 9.342 -0.9017 2.5042 0.7393 22496TIP3 H224063 9.592 5.662 9.440 -1.8993 -0.1896 0.0332 22497TIP3 OH224064 3.649 -0.011 4.041 0.2584 0.0380 0.1745 22497TIP3 H124065 3.645 0.084 4.040 1.5420 0.1127 0.3314 22497TIP3 H224066 3.676 -0.033 4.130 0.9938 -0.3997 -0.1437 22498TIP3 OH224067 6.632 2.879 3.443 -0.2226 0.1327 -0.1157 22498TIP3 H124068 6.670 2.794 3.466 -1.1631 0.1003 1.4718 22498TIP3 H224069 6.697 2.920 3.386 -0.1462 -1.9973 -1.6518 22499TIP3 OH224070 2.303 2.177 9.501 0.3673 -0.7467 0.0086 22499TIP3 H124071 2.259 2.116 9.560 1.7494 -1.7302 0.0708 22499TIP3 H224072 2.393 2.145 9.495 0.6895 0.2855 -1.3452 22500TIP3 OH224073 1.215 0.490 5.035 -0.1820 -0.2629 -0.1484 22500TIP3 H124074 1.275 0.470 5.107 -0.5451 -0.0034 0.2318 22500TIP3 H224075 1.253 0.569 4.995 1.0051 -1.4165 -1.3742 22501TIP3 OH224076 6.987 8.987 0.447 0.5925 -0.0030 0.3682 22501TIP3 H124077 6.986 9.044 0.371 2.4725 -0.5608 -0.1208 22501TIP3 H224078 7.079 8.974 0.467 0.1835 0.5299 3.0795 22502TIP3 OH224079 10.368 8.834 13.301 -0.4942 0.0501 -0.8723 22502TIP3 H124080 10.366 8.740 13.321 -0.4143 0.4370 1.1483 22502TIP3 H224081 10.276 8.861 13.303 -0.5015 0.0675 -1.2649 22503TIP3 OH224082 2.580 0.926 10.953 0.5216 -0.6179 0.2168 22503TIP3 H124083 2.599 1.004 10.902 -0.5194 -0.7610 -0.4088 22503TIP3 H224084 2.494 0.897 10.923 0.5644 -1.5872 0.9604 22504TIP3 OH224085 1.652 9.441 2.333 -0.4990 -0.1994 -0.3947 22504TIP3 H124086 1.639 9.526 2.374 0.6907 -0.9699 1.7344 22504TIP3 H224087 1.671 9.462 2.241 0.4575 1.8944 0.2057 22505TIP3 OH224088 9.618 1.819 10.032 0.7617 -0.4132 -1.0038 22505TIP3 H124089 9.584 1.745 9.983 -2.1363 1.0999 -1.4966 22505TIP3 H224090 9.697 1.845 9.985 1.2017 -2.4311 -1.4640 22506TIP3 OH224091 6.613 6.950 0.518 -0.4684 0.0808 -0.1392 22506TIP3 H124092 6.620 6.874 0.461 1.2973 -0.3967 0.6433 22506TIP3 H224093 6.521 6.954 0.542 -0.5198 -2.1734 0.2458 22507TIP3 OH224094 1.111 8.217 1.167 -0.1360 0.9260 -0.6076 22507TIP3 H124095 1.088 8.136 1.120 -0.5917 0.7062 -0.0247 22507TIP3 H224096 1.041 8.278 1.144 -0.7262 0.6102 0.2830 22508TIP3 OH224097 1.770 10.316 9.872 -0.1427 0.3305 -0.1766 22508TIP3 H124098 1.821 10.353 9.801 -0.1407 -0.7765 -0.7701 22508TIP3 H224099 1.829 10.318 9.948 0.1117 0.8230 -0.3861 22509TIP3 OH224100 7.746 6.117 12.453 0.2967 -0.4230 0.2581 22509TIP3 H124101 7.795 6.040 12.423 1.2952 -0.3522 1.6215 22509TIP3 H224102 7.809 6.166 12.507 -0.9072 0.3283 1.0218 22510TIP3 OH224103 2.904 6.057 2.920 0.3064 -0.1812 0.7838 22510TIP3 H124104 2.946 6.111 2.987 -2.7344 -0.0697 2.8306 22510TIP3 H224105 2.892 5.972 2.962 -3.7677 0.5431 1.5269 22511TIP3 OH224106 4.244 3.202 10.890 0.1639 -0.0221 -0.3961 22511TIP3 H124107 4.151 3.217 10.875 0.1012 -1.3930 -1.6046 22511TIP3 H224108 4.247 3.131 10.955 0.3886 0.4815 0.1573 22512TIP3 OH224109 2.767 0.699 11.560 -0.0917 0.2347 0.4026 22512TIP3 H124110 2.675 0.718 11.574 0.1899 0.6357 1.9001 22512TIP3 H224111 2.768 0.633 11.490 -1.3893 1.4802 -0.8685 22513TIP3 OH224112 11.130 4.843 11.313 -0.7393 0.5037 0.3098 22513TIP3 H124113 11.168 4.784 11.379 -1.4623 2.0003 2.1861 22513TIP3 H224114 11.190 4.838 11.239 -0.6399 -2.3569 0.4434 22514TIP3 OH224115 7.545 6.211 12.275 -0.4014 0.1993 0.2922 22514TIP3 H124116 7.617 6.194 12.336 -0.4042 -1.9573 -0.1992 22514TIP3 H224117 7.528 6.125 12.236 -2.7103 0.8336 -0.1918 22515TIP3 OH224118 9.363 2.424 4.800 -0.5552 -0.3040 0.1747 22515TIP3 H124119 9.274 2.451 4.825 -0.9837 0.2469 -1.8173 22515TIP3 H224120 9.420 2.484 4.846 -1.2159 -0.4269 1.1968 22516TIP3 OH224121 5.735 7.809 13.352 -0.4264 -0.5995 -0.2372 22516TIP3 H124122 5.765 7.720 13.369 1.3443 -0.1029 -0.5148 22516TIP3 H224123 5.732 7.850 13.439 0.2705 -0.4993 -0.2552 22517TIP3 OH224124 6.866 2.590 12.273 0.0602 -0.3439 0.2420 22517TIP3 H124125 6.891 2.515 12.327 2.0057 0.3384 0.3517 22517TIP3 H224126 6.919 2.581 12.194 -1.6487 -0.4969 -0.9426 22518TIP3 OH224127 2.328 11.263 12.296 0.2732 0.0035 -0.3671 22518TIP3 H124128 2.274 11.342 12.299 -1.6160 -1.2207 -0.0943 22518TIP3 H224129 2.315 11.223 12.382 3.2177 0.6054 0.4503 22519TIP3 OH224130 2.058 5.023 2.090 -0.1935 -1.1126 0.0123 22519TIP3 H124131 2.032 4.997 2.002 -0.8349 0.6421 -0.3579 22519TIP3 H224132 2.032 5.115 2.097 -0.4514 -1.2828 2.1465 22520TIP3 OH224133 4.705 10.665 11.782 0.7437 -0.3902 -0.5751 22520TIP3 H124134 4.747 10.726 11.722 -0.9359 -0.0087 -1.4223 22520TIP3 H224135 4.656 10.720 11.844 3.2803 -0.7222 1.9116 22521TIP3 OH224136 8.850 9.436 11.448 -0.3629 -0.0172 -0.5276 22521TIP3 H124137 8.839 9.357 11.501 0.8797 0.8806 1.1791 22521TIP3 H224138 8.761 9.463 11.425 -0.8898 -0.8800 0.4567 22522TIP3 OH224139 0.681 10.265 12.611 0.3784 -0.1059 -0.0554 22522TIP3 H124140 0.691 10.169 12.613 0.1381 -0.3448 -3.5929 22522TIP3 H224141 0.600 10.279 12.562 -0.9625 1.9831 2.5576 22523TIP3 OH224142 7.201 6.507 9.175 0.2660 0.2719 0.1156 22523TIP3 H124143 7.168 6.425 9.213 2.2817 0.1604 1.8583 22523TIP3 H224144 7.135 6.572 9.197 -1.0641 -0.7293 -0.7365 22524TIP3 OH224145 1.598 5.548 3.467 -1.0004 -0.7425 0.0853 22524TIP3 H124146 1.684 5.588 3.453 -0.9589 0.0689 2.2442 22524TIP3 H224147 1.564 5.592 3.545 -3.3613 -1.0924 -0.6621 22525TIP3 OH224148 8.153 0.156 9.748 0.4185 0.8829 -0.5758 22525TIP3 H124149 8.217 0.201 9.803 0.0593 -0.7416 1.2922 22525TIP3 H224150 8.071 0.203 9.765 0.5063 1.0167 -0.5129 22526TIP3 OH224151 6.690 4.196 13.434 -0.5033 -0.0004 -0.0109 22526TIP3 H124152 6.665 4.263 13.370 0.1725 1.7418 1.4618 22526TIP3 H224153 6.735 4.244 13.504 0.6430 -2.0937 0.8040 22527TIP3 OH224154 9.876 4.315 13.001 0.1677 0.1632 0.4777 22527TIP3 H124155 9.853 4.291 13.091 0.1338 1.1075 0.7321 22527TIP3 H224156 9.922 4.398 13.009 -0.2241 0.4804 -0.4133 22528TIP3 OH224157 1.078 8.079 5.575 0.4194 -0.0535 0.2170 22528TIP3 H124158 1.025 8.159 5.579 1.1137 0.4925 -0.9303 22528TIP3 H224159 1.162 8.108 5.538 0.8469 -1.2380 0.2203 22529TIP3 OH224160 1.271 9.908 0.354 0.0138 0.3080 -0.1249 22529TIP3 H124161 1.235 9.914 0.442 2.9781 -0.2860 1.2699 22529TIP3 H224162 1.208 9.954 0.298 -1.7740 1.0187 2.3308 22530TIP3 OH224163 0.339 4.265 12.296 0.2050 0.9071 -0.1085 22530TIP3 H124164 0.303 4.303 12.376 -0.1100 1.1919 -0.3834 22530TIP3 H224165 0.308 4.322 12.226 0.1901 0.4631 -0.4715 22531TIP3 OH224166 5.268 1.499 10.068 0.2164 -0.0362 -0.3685 22531TIP3 H124167 5.290 1.413 10.033 0.8173 0.2720 -0.7586 22531TIP3 H224168 5.343 1.524 10.123 0.1376 0.3237 -0.4174 22532TIP3 OH224169 10.578 6.472 12.038 -0.0916 0.2877 0.3778 22532TIP3 H124170 10.552 6.382 12.020 0.2911 0.0285 1.0834 22532TIP3 H224171 10.592 6.475 12.132 1.7314 0.5919 0.1300 22533TIP3 OH224172 2.834 4.247 10.447 -0.2332 -0.2129 -0.0852 22533TIP3 H124173 2.928 4.245 10.427 -0.1544 -1.4878 0.3218 22533TIP3 H224174 2.800 4.319 10.393 1.2490 1.4665 1.0880 22534TIP3 OH224175 7.669 3.725 11.247 0.4481 -0.1454 1.1340 22534TIP3 H124176 7.589 3.773 11.225 1.1051 0.1136 -0.8930 22534TIP3 H224177 7.647 3.633 11.229 0.7580 -0.0118 0.0026 22535TIP3 OH224178 9.615 7.797 12.742 -0.0896 0.2711 0.1114 22535TIP3 H124179 9.525 7.766 12.744 0.3657 -1.1387 0.2930 22535TIP3 H224180 9.647 7.784 12.831 0.6348 -0.3776 -0.2323 22536TIP3 OH224181 8.968 7.312 11.138 0.0065 -0.6837 -0.1106 22536TIP3 H124182 8.980 7.311 11.043 -2.9481 -0.6373 -0.5823 22536TIP3 H224183 8.967 7.405 11.161 0.8834 -0.6975 0.0323 22537TIP3 OH224184 2.070 1.203 0.568 -0.4364 -0.0375 -0.6209 22537TIP3 H124185 1.986 1.249 0.574 -0.5330 -0.3795 0.9986 22537TIP3 H224186 2.083 1.165 0.655 0.1855 -2.1523 -1.5751 22538TIP3 OH224187 10.110 6.007 12.726 -0.1975 -0.3870 -0.1015 22538TIP3 H124188 10.161 5.935 12.690 0.1473 -0.3039 0.2227 22538TIP3 H224189 10.165 6.045 12.794 -0.2738 0.3441 -0.4364 22539TIP3 OH224190 3.342 5.356 1.194 0.6086 -0.2284 -0.3657 22539TIP3 H124191 3.298 5.375 1.111 -0.3283 1.8195 0.5088 22539TIP3 H224192 3.270 5.331 1.253 1.1718 -0.9326 0.0348 22540TIP3 OH224193 9.580 3.813 9.122 -0.0006 0.1007 0.1158 22540TIP3 H124194 9.536 3.878 9.179 -1.9679 0.1221 -1.3137 22540TIP3 H224195 9.651 3.779 9.176 -0.1401 2.0027 1.6403 22541TIP3 OH224196 3.707 6.394 3.143 0.4318 -0.2561 -0.3968 22541TIP3 H124197 3.692 6.434 3.228 0.7674 -1.4386 0.2281 22541TIP3 H224198 3.721 6.469 3.084 -0.4709 0.5929 0.4317 22542TIP3 OH224199 8.710 8.374 1.975 -0.6853 -0.6538 0.0627 22542TIP3 H124200 8.790 8.367 2.026 -0.3174 1.7088 -0.0898 22542TIP3 H224201 8.733 8.341 1.888 0.0420 -0.2539 0.0987 22543TIP3 OH224202 3.897 2.547 9.823 -0.1542 -0.3799 0.0871 22543TIP3 H124203 3.810 2.550 9.862 0.1970 -2.2674 1.1836 22543TIP3 H224204 3.935 2.633 9.840 -1.6819 0.3694 -0.1497 22544TIP3 OH224205 4.553 2.046 12.383 0.0118 -0.4498 0.1371 22544TIP3 H124206 4.524 1.962 12.417 -0.0004 -0.2670 0.5920 22544TIP3 H224207 4.577 2.096 12.461 -0.8391 0.2832 -0.0488 22545TIP3 OH224208 10.852 9.436 2.342 0.4932 -0.2468 -0.4013 22545TIP3 H124209 10.876 9.431 2.435 0.4760 -0.1384 -0.3904 22545TIP3 H224210 10.878 9.352 2.306 2.4238 0.4291 -0.7441 22546TIP3 OH224211 6.599 6.928 2.843 -0.7511 -0.4137 -0.4698 22546TIP3 H124212 6.574 7.009 2.887 0.4743 -0.1324 -0.2548 22546TIP3 H224213 6.572 6.941 2.752 -0.2755 0.3790 -0.5062 22547TIP3 OH224214 9.293 1.254 1.892 0.3641 0.4725 0.1951 22547TIP3 H124215 9.331 1.186 1.948 2.3175 0.9594 -0.4483 22547TIP3 H224216 9.216 1.213 1.852 -0.9098 0.0038 2.9023 22548TIP3 OH224217 1.539 10.687 9.967 0.1072 0.1926 0.1592 22548TIP3 H124218 1.589 10.640 10.033 2.2112 -0.3222 -1.6982 22548TIP3 H224219 1.602 10.747 9.926 -1.2497 0.8765 -1.0420 22549TIP3 OH224220 5.011 2.444 8.944 -0.2840 -0.8616 0.4177 22549TIP3 H124221 4.981 2.475 8.858 -1.3934 -0.6342 0.8738 22549TIP3 H224222 5.022 2.349 8.933 2.3785 -0.4993 -0.7646 22550TIP3 OH224223 10.062 4.653 1.401 -0.4382 0.8534 -0.2363 22550TIP3 H124224 10.107 4.633 1.484 0.4390 -0.1256 -0.9326 22550TIP3 H224225 10.125 4.630 1.333 -2.1928 -1.1843 -1.2882 22551TIP3 OH224226 8.866 1.181 13.490 -0.5522 -0.0375 -0.0994 22551TIP3 H124227 8.945 1.167 13.543 -0.3295 0.3485 -0.3202 22551TIP3 H224228 8.896 1.234 13.416 -0.7691 -0.9279 -0.8516 22552TIP3 OH224229 8.999 6.439 0.552 -0.2444 -0.3243 -0.0384 22552TIP3 H124230 8.974 6.384 0.478 0.1673 -0.9786 0.2964 22552TIP3 H224231 8.933 6.509 0.553 0.0565 0.0144 -1.3477 22553TIP3 OH224232 7.591 6.076 0.852 -0.7639 0.0705 0.2272 22553TIP3 H124233 7.662 6.020 0.885 0.7980 2.4589 1.1904 22553TIP3 H224234 7.521 6.067 0.917 -0.7947 -1.2064 0.0366 22554TIP3 OH224235 1.993 1.858 2.613 -0.0487 -0.4873 0.1624 22554TIP3 H124236 1.943 1.914 2.553 -0.9375 -1.8746 -0.4519 22554TIP3 H224237 2.062 1.820 2.558 1.5593 1.1708 0.9359 22555TIP3 OH224238 6.372 10.523 10.721 -0.2691 -0.2410 0.6504 22555TIP3 H124239 6.422 10.540 10.801 0.1013 0.7932 0.2293 22555TIP3 H224240 6.438 10.524 10.651 -0.7884 0.6345 0.1423 22556TIP3 OH224241 10.219 9.717 13.115 -0.1692 1.1425 0.0147 22556TIP3 H124242 10.242 9.698 13.206 0.0157 -1.2455 -0.4587 22556TIP3 H224243 10.154 9.786 13.121 -0.2406 0.9787 1.9818 22557TIP3 OH224244 10.614 4.856 11.020 0.1230 0.2920 -0.4162 22557TIP3 H124245 10.551 4.840 11.091 -0.1273 0.9285 -0.4853 22557TIP3 H224246 10.677 4.785 11.027 -0.1737 0.0789 0.1458 22558TIP3 OH224247 4.398 6.279 4.073 -0.1985 0.3302 -0.8402 22558TIP3 H124248 4.361 6.305 3.989 1.1994 -2.1827 -2.3592 22558TIP3 H224249 4.324 6.244 4.122 -0.9346 1.3356 -1.2035 22559TIP3 OH224250 3.004 11.258 3.646 0.2068 0.0841 -0.1932 22559TIP3 H124251 2.984 11.318 3.573 -0.1072 -1.5936 -1.5354 22559TIP3 H224252 3.100 11.260 3.651 0.1646 3.2407 2.0548 22560TIP3 OH224253 1.468 9.191 2.012 -0.0420 0.4655 0.0929 22560TIP3 H124254 1.477 9.267 2.069 1.3652 -1.0324 2.0206 22560TIP3 H224255 1.553 9.148 2.017 -0.5396 -0.8215 -1.5903 22561TIP3 OH224256 3.100 11.446 0.768 0.4673 -0.0986 0.0752 22561TIP3 H124257 3.012 11.482 0.777 0.4297 -0.1811 0.0440 22561TIP3 H224258 3.155 11.502 0.823 0.2734 -0.4789 0.6627 22562TIP3 OH224259 0.777 11.575 13.571 0.0874 -0.5623 -0.3228 22562TIP3 H124260 0.710 11.639 13.546 -1.0326 -1.1159 1.0693 22562TIP3 H224261 0.852 11.595 13.516 -1.8647 -1.2007 -3.4965 22563TIP3 OH224262 6.090 7.830 9.179 0.8677 0.6572 0.3952 22563TIP3 H124263 6.043 7.754 9.145 2.7394 0.1156 -1.1448 22563TIP3 H224264 6.055 7.904 9.128 3.9489 -0.1935 -3.4335 22564TIP3 OH224265 2.766 6.054 0.400 0.3581 -0.5952 0.4613 22564TIP3 H124266 2.852 6.012 0.401 0.3950 -0.5419 0.0490 22564TIP3 H224267 2.731 6.033 0.313 0.0136 -0.5041 0.5777 22565TIP3 OH224268 1.125 1.449 1.457 -0.4736 -0.2407 0.4575 22565TIP3 H124269 1.151 1.507 1.386 -1.7322 0.8658 0.8527 22565TIP3 H224270 1.180 1.476 1.531 -0.7938 0.2209 0.5355 22566TIP3 OH224271 0.929 8.223 0.408 -0.0319 -0.0943 -0.5488 22566TIP3 H124272 0.985 8.201 0.482 -0.3055 -0.2952 -0.4004 22566TIP3 H224273 0.855 8.163 0.415 -0.9163 1.0192 0.0048 22567TIP3 OH224274 0.179 10.511 11.277 0.6936 0.1844 0.5185 22567TIP3 H124275 0.108 10.501 11.214 0.4144 -0.8030 0.9693 22567TIP3 H224276 0.255 10.471 11.234 0.7826 0.5341 0.3502 22568TIP3 OH224277 1.973 2.730 0.451 0.5961 0.2240 0.2856 22568TIP3 H124278 1.981 2.824 0.434 0.6534 -0.0570 -1.4734 22568TIP3 H224279 2.048 2.709 0.506 1.0369 1.0586 0.0222 22569TIP3 OH224280 3.189 3.028 13.554 -0.2929 0.1987 0.3717 22569TIP3 H124281 3.215 2.953 13.609 0.6321 0.4644 0.3053 22569TIP3 H224282 3.257 3.034 13.487 -1.0798 0.2745 -0.4416 22570TIP3 OH224283 10.550 7.401 2.676 0.2524 -0.0466 0.1152 22570TIP3 H124284 10.551 7.401 2.772 0.1760 -0.7795 0.1228 22570TIP3 H224285 10.459 7.423 2.654 0.0362 -0.7956 0.2283 22571TIP3 OH224286 0.665 9.366 3.694 0.0319 0.0624 0.2514 22571TIP3 H124287 0.719 9.373 3.616 -3.1380 -2.4593 -2.4963 22571TIP3 H224288 0.660 9.456 3.728 3.9490 0.7396 -0.5465 22572TIP3 OH224289 8.996 5.485 8.991 -0.5825 -0.5715 0.0051 22572TIP3 H124290 8.930 5.511 8.927 -2.0555 -3.6018 0.0993 22572TIP3 H224291 9.075 5.533 8.966 -1.7480 0.1233 -2.6305 22573TIP3 OH224292 4.320 2.804 12.467 0.1896 -0.1239 0.1411 22573TIP3 H124293 4.262 2.733 12.494 1.8691 -0.8202 2.1599 22573TIP3 H224294 4.308 2.871 12.534 -0.2238 0.8789 -0.9004 22574TIP3 OH224295 3.466 2.153 8.791 -0.2390 0.1701 0.3421 22574TIP3 H124296 3.516 2.072 8.799 -0.6484 -0.2045 -0.6815 22574TIP3 H224297 3.489 2.203 8.869 0.6946 -0.5551 0.5536 22575TIP3 OH224298 9.008 9.040 0.770 0.4721 -0.3558 0.3366 22575TIP3 H124299 9.083 8.981 0.776 0.2683 -0.5399 1.2235 22575TIP3 H224300 8.932 8.983 0.759 0.4710 -0.1610 -0.7737 22576TIP3 OH224301 11.215 9.041 13.410 -0.0068 0.3834 0.0071 22576TIP3 H124302 11.223 8.956 13.454 1.2874 0.8542 0.7039 22576TIP3 H224303 11.277 9.036 13.337 -1.3183 0.0399 -1.1336 22577TIP3 OH224304 5.678 7.571 1.367 0.0710 0.3154 0.4748 22577TIP3 H124305 5.721 7.518 1.299 2.7962 1.5529 1.1010 22577TIP3 H224306 5.636 7.642 1.319 -2.4620 -1.5175 -0.2534 22578TIP3 OH224307 10.438 6.624 13.577 -0.1329 0.3138 0.2431 22578TIP3 H124308 10.354 6.669 13.567 0.1517 1.1754 1.5573 22578TIP3 H224309 10.417 6.531 13.562 -1.5270 0.3884 1.5700 22579TIP3 OH224310 11.159 8.211 0.921 0.1571 -0.0985 0.2566 22579TIP3 H124311 11.095 8.282 0.933 0.6683 0.3238 0.5549 22579TIP3 H224312 11.229 8.231 0.984 0.1761 -1.0331 0.5493 22580TIP3 OH224313 10.078 8.110 11.523 -0.7285 -0.0354 0.5612 22580TIP3 H124314 10.026 8.042 11.566 -3.2324 1.1994 -0.3313 22580TIP3 H224315 10.090 8.078 11.434 0.5510 -0.5282 0.8806 22581TIP3 OH224316 0.322 4.406 4.933 -0.3290 0.0044 -0.5409 22581TIP3 H124317 0.280 4.397 5.019 -0.6461 -0.7872 -0.7775 22581TIP3 H224318 0.315 4.500 4.914 -0.4894 0.1503 0.1766 22582TIP3 OH224319 10.247 6.387 4.027 -0.1197 -0.1402 0.1525 22582TIP3 H124320 10.217 6.370 3.938 0.6016 -1.7806 0.1775 22582TIP3 H224321 10.174 6.358 4.082 -0.4973 0.7108 0.1101 22583TIP3 OH224322 11.282 6.020 10.593 -0.0499 -0.0314 -0.5599 22583TIP3 H124323 11.297 6.082 10.664 1.3109 -0.1521 -0.7106 22583TIP3 H224324 11.206 6.055 10.546 -0.2159 0.7025 0.2363 22584TIP3 OH224325 2.012 6.151 9.799 0.2159 -0.2435 0.2016 22584TIP3 H124326 1.974 6.231 9.762 0.3967 -0.5847 -0.7220 22584TIP3 H224327 2.047 6.179 9.884 4.3808 1.8116 -1.9060 22585TIP3 OH224328 7.389 4.553 11.971 -0.6964 0.1346 -0.2280 22585TIP3 H124329 7.330 4.628 11.979 0.2363 0.7800 0.8699 22585TIP3 H224330 7.466 4.588 11.926 -0.9366 -0.5980 -1.2517 22586TIP3 OH224331 2.765 8.596 4.949 -0.6161 0.1191 -0.0127 22586TIP3 H124332 2.860 8.590 4.961 -0.6269 -2.9430 -0.5038 22586TIP3 H224333 2.734 8.649 5.022 1.6223 3.2332 -1.1336 22587TIP3 OH224334 0.218 6.815 1.872 -0.5833 -0.3078 0.2805 22587TIP3 H124335 0.186 6.865 1.947 1.4466 -0.4222 1.2873 22587TIP3 H224336 0.290 6.868 1.837 -0.2236 -1.1979 -0.3758 22588TIP3 OH224337 10.959 7.977 11.615 -0.0164 -0.2424 0.9641 22588TIP3 H124338 10.894 8.046 11.603 -0.2129 0.1117 3.4691 22588TIP3 H224339 11.043 8.020 11.597 -0.3274 -0.3254 -0.8764 22589TIP3 OH224340 5.676 8.604 11.039 0.3550 -0.1594 0.2340 22589TIP3 H124341 5.641 8.521 11.008 2.2046 -0.3587 -1.5595 22589TIP3 H224342 5.769 8.587 11.053 0.5253 1.2884 1.1081 22590TIP3 OH224343 8.871 3.804 11.609 -0.8035 0.3560 -0.3490 22590TIP3 H124344 8.889 3.898 11.605 -0.9838 0.3850 -0.4582 22590TIP3 H224345 8.954 3.766 11.638 -0.6735 0.5290 -0.4865 22591TIP3 OH224346 1.341 11.290 0.425 0.3020 0.3247 0.1418 22591TIP3 H124347 1.400 11.364 0.442 -0.8129 0.8614 1.9336 22591TIP3 H224348 1.289 11.282 0.505 -2.0481 -0.1296 -1.3255 22592TIP3 OH224349 9.319 11.360 2.129 0.8573 -0.6280 -0.1777 22592TIP3 H124350 9.225 11.361 2.145 0.9298 1.9539 0.5332 22592TIP3 H224351 9.337 11.440 2.080 2.8042 -0.5251 0.5766 22593TIP3 OH224352 1.819 8.383 9.923 0.4391 -0.2773 0.0839 22593TIP3 H124353 1.854 8.294 9.922 0.2951 -0.3361 -1.0840 22593TIP3 H224354 1.893 8.439 9.897 -0.3205 -0.4426 -2.8162 22594TIP3 OH224355 9.003 10.293 9.382 -0.2569 0.1413 -0.4582 22594TIP3 H124356 8.974 10.321 9.469 -1.1182 0.7699 -0.9294 22594TIP3 H224357 8.982 10.199 9.380 1.9396 -0.4423 0.8471 22595TIP3 OH224358 8.829 0.612 2.554 0.1848 -0.0330 -0.4376 22595TIP3 H124359 8.756 0.663 2.520 1.5708 1.2151 -1.7266 22595TIP3 H224360 8.847 0.648 2.640 1.1058 1.6938 -1.3052 22596TIP3 OH224361 11.564 9.335 12.902 0.2457 -0.7187 -0.1171 22596TIP3 H124362 11.626 9.294 12.843 1.9638 0.5047 0.7466 22596TIP3 H224363 11.575 9.289 12.985 0.3419 -0.1894 0.1696 22597TIP3 OH224364 10.853 0.373 10.986 -0.4681 -0.5060 0.0352 22597TIP3 H124365 10.815 0.455 10.956 0.8237 0.0551 -0.1609 22597TIP3 H224366 10.912 0.346 10.916 0.2712 -0.7922 0.7430 22598TIP3 OH224367 0.833 7.716 9.537 -0.1110 -0.2472 -0.6622 22598TIP3 H124368 0.916 7.711 9.585 -0.9497 2.5891 1.3770 22598TIP3 H224369 0.767 7.690 9.601 -0.9251 -1.4324 -1.9367 22599TIP3 OH224370 1.433 9.501 12.471 0.2652 -0.0945 -0.3569 22599TIP3 H124371 1.380 9.447 12.530 -0.0688 0.2400 -0.3401 22599TIP3 H224372 1.510 9.525 12.522 -0.5623 1.1413 0.3611 22600TIP3 OH224373 0.727 8.059 11.453 -0.1398 -0.6861 0.5528 22600TIP3 H124374 0.766 8.074 11.366 0.0365 -2.0560 0.3784 22600TIP3 H224375 0.651 8.005 11.436 -0.0216 -1.0798 1.2715 22601TIP3 OH224376 9.016 8.973 12.250 0.3299 -0.4296 -0.0549 22601TIP3 H124377 8.999 9.067 12.256 -0.5754 -0.6143 0.4386 22601TIP3 H224378 9.050 8.949 12.336 -1.0574 -0.8472 0.4017 22602TIP3 OH224379 7.769 1.139 2.475 0.6818 -0.4622 -0.2409 22602TIP3 H124380 7.730 1.212 2.522 2.1695 1.1844 -1.4173 22602TIP3 H224381 7.827 1.097 2.539 1.1100 0.4562 -0.0115 22603TIP3 OH224382 3.792 9.833 12.161 0.0030 0.2210 0.0008 22603TIP3 H124383 3.787 9.749 12.115 1.9861 0.4412 -0.7396 22603TIP3 H224384 3.705 9.844 12.200 0.1431 -2.9728 1.5874 22604TIP3 OH224385 2.750 7.561 3.509 -0.2420 -0.1819 0.2717 22604TIP3 H124386 2.784 7.531 3.593 -0.9095 1.9709 1.3706 22604TIP3 H224387 2.657 7.575 3.523 -0.4056 0.0322 -0.8826 22605TIP3 OH224388 8.300 10.257 10.185 -0.2052 0.0085 -0.4333 22605TIP3 H124389 8.252 10.304 10.116 -2.8057 -1.7652 0.0447 22605TIP3 H224390 8.358 10.197 10.137 1.0343 1.6137 -1.0196 22606TIP3 OH224391 11.579 3.285 2.090 0.0093 -0.8750 0.3629 22606TIP3 H124392 11.610 3.355 2.147 2.1020 -0.4337 -1.1948 22606TIP3 H224393 11.484 3.295 2.089 0.2156 1.7804 0.3871 22607TIP3 OH224394 3.825 8.738 11.840 -0.0265 -0.4747 1.1781 22607TIP3 H124395 3.763 8.776 11.901 0.5175 0.1979 1.3302 22607TIP3 H224396 3.891 8.807 11.827 -0.8295 -0.0610 -1.2209 22608TIP3 OH224397 1.628 1.379 2.706 -0.1682 0.1077 0.2213 22608TIP3 H124398 1.658 1.386 2.615 0.4239 -0.2950 0.3792 22608TIP3 H224399 1.566 1.306 2.705 -0.5134 0.4014 0.0541 22609TIP3 OH224400 5.868 3.117 10.738 -0.6055 -0.1426 -0.5878 22609TIP3 H124401 5.888 3.060 10.813 0.2561 -0.3585 -0.9754 22609TIP3 H224402 5.885 3.205 10.771 1.4994 -0.3323 -1.0221 22610TIP3 OH224403 0.075 7.131 12.382 -0.2029 0.7911 -0.3538 22610TIP3 H124404 -0.015 7.134 12.412 0.3146 0.3832 1.3358 22610TIP3 H224405 0.118 7.068 12.439 0.8942 0.0598 -1.9134 22611TIP3 OH224406 9.983 2.567 12.819 -0.1752 -0.1334 0.6338 22611TIP3 H124407 9.916 2.500 12.803 1.3788 -1.6302 0.0706 22611TIP3 H224408 9.951 2.615 12.895 -2.2576 -0.2746 -0.0970 22612TIP3 OH224409 9.053 6.269 4.881 -0.0192 -0.0773 -0.2000 22612TIP3 H124410 8.985 6.312 4.933 -0.4712 -1.0229 0.0221 22612TIP3 H224411 9.063 6.324 4.803 -2.9879 -1.2666 -1.5843 22613TIP3 OH224412 11.044 10.546 10.762 -0.0046 0.1626 0.5573 22613TIP3 H124413 11.005 10.577 10.844 0.2023 -1.3416 1.2607 22613TIP3 H224414 11.095 10.469 10.788 -1.7182 -1.6876 -1.2926 22614TIP3 OH224415 8.405 3.915 0.425 0.3023 -0.0156 0.3572 22614TIP3 H124416 8.400 3.935 0.519 2.1962 -1.2054 0.7670 22614TIP3 H224417 8.371 3.825 0.419 1.4750 -0.4593 0.1447 22615TIP3 OH224418 6.128 6.843 2.285 0.1065 0.0486 -0.2003 22615TIP3 H124419 6.151 6.825 2.194 1.7223 0.3161 0.1142 22615TIP3 H224420 6.105 6.758 2.321 -2.2559 0.1798 -1.2647 22616TIP3 OH224421 3.495 7.890 0.751 0.4442 0.1238 -0.0465 22616TIP3 H124422 3.554 7.830 0.705 0.8801 1.4828 -1.3454 22616TIP3 H224423 3.498 7.861 0.842 -0.1626 -2.4376 -0.7451 22617TIP3 OH224424 4.793 5.231 12.840 0.5247 -0.2553 0.0653 22617TIP3 H124425 4.806 5.315 12.795 -0.7611 1.1984 2.2201 22617TIP3 H224426 4.880 5.207 12.872 0.6796 1.1604 0.8245 22618TIP3 OH224427 0.836 7.800 2.568 -0.1646 0.2495 0.0449 22618TIP3 H124428 0.856 7.892 2.579 -1.9893 0.7837 -0.7003 22618TIP3 H224429 0.899 7.770 2.502 2.4842 0.1046 2.4351 22619TIP3 OH224430 1.272 5.123 2.880 0.5629 0.4195 -0.3112 22619TIP3 H124431 1.263 5.170 2.963 -0.1955 0.0380 -0.1642 22619TIP3 H224432 1.182 5.099 2.857 0.8976 -0.5836 -0.5968 22620TIP3 OH224433 8.043 7.396 2.965 0.0463 0.2413 -0.2629 22620TIP3 H124434 8.068 7.486 2.985 0.6044 0.0949 -0.2872 22620TIP3 H224435 7.988 7.370 3.038 -2.6326 1.5822 -1.6467 22621TIP3 OH224436 4.985 7.356 12.364 -0.2103 0.0261 -0.7527 22621TIP3 H124437 4.965 7.279 12.310 0.3494 -0.0919 -0.7950 22621TIP3 H224438 5.018 7.421 12.302 2.7947 -0.9272 -0.2962 22622TIP3 OH224439 9.951 6.526 0.384 -0.0080 0.2688 0.2765 22622TIP3 H124440 10.026 6.521 0.326 -0.1397 0.1858 0.1122 22622TIP3 H224441 9.986 6.560 0.466 0.4350 -0.9351 0.6023 22623TIP3 OH224442 3.486 0.462 9.541 -0.8494 1.0586 0.0623 22623TIP3 H124443 3.537 0.517 9.482 -1.1756 0.4860 -0.7726 22623TIP3 H224444 3.457 0.389 9.487 -1.0235 0.4305 0.9744 22624TIP3 OH224445 10.804 4.912 11.434 -0.0175 -0.4116 -0.0830 22624TIP3 H124446 10.820 4.900 11.527 -1.6132 -0.7749 0.1718 22624TIP3 H224447 10.859 4.845 11.391 2.8515 1.4721 0.3376 22625TIP3 OH224448 4.797 7.699 0.210 -0.5596 1.0764 0.2891 22625TIP3 H124449 4.816 7.663 0.124 -1.1014 1.4111 0.0259 22625TIP3 H224450 4.702 7.693 0.219 -0.4261 -0.0394 1.3494 22626TIP3 OH224451 4.517 7.585 0.419 -0.4562 -0.0580 0.0087 22626TIP3 H124452 4.533 7.667 0.466 -0.6272 0.6041 -1.0546 22626TIP3 H224453 4.441 7.604 0.363 -0.9342 -1.1569 0.2508 22627TIP3 OH224454 4.326 2.206 1.128 0.6681 0.6306 -0.2947 22627TIP3 H124455 4.304 2.140 1.062 0.4182 0.4178 -0.0089 22627TIP3 H224456 4.383 2.268 1.083 -0.5625 1.2228 -1.0858 22628TIP3 OH224457 9.881 6.699 2.411 0.1856 0.3413 0.3937 22628TIP3 H124458 9.914 6.666 2.328 0.1073 -1.3994 1.0008 22628TIP3 H224459 9.872 6.793 2.399 0.3416 0.1372 -1.5014 22629TIP3 OH224460 1.003 2.316 8.988 0.0716 -0.0425 0.3049 22629TIP3 H124461 0.947 2.292 9.062 0.2526 -1.3184 0.0408 22629TIP3 H224462 1.082 2.351 9.030 -0.3420 0.4470 0.6928 22630TIP3 OH224463 6.336 3.723 11.955 -0.4865 -0.5638 0.2294 22630TIP3 H124464 6.268 3.657 11.957 -1.3515 0.2836 -0.2607 22630TIP3 H224465 6.326 3.766 11.870 0.6415 -0.4054 0.1609 22631TIP3 OH224466 5.847 2.853 12.944 0.4688 0.5618 0.0011 22631TIP3 H124467 5.790 2.776 12.933 -0.9210 1.6060 -0.3455 22631TIP3 H224468 5.918 2.838 12.881 -1.1477 0.7564 -1.9841 22632TIP3 OH224469 9.291 9.419 9.908 0.5965 -0.6510 0.1337 22632TIP3 H124470 9.357 9.479 9.945 -0.6728 0.7479 0.2330 22632TIP3 H224471 9.210 9.442 9.953 0.2424 -3.2436 0.9902 22633TIP3 OH224472 7.770 0.139 10.753 -0.0190 -0.3520 0.1187 22633TIP3 H124473 7.702 0.138 10.820 -2.7025 2.3871 -2.2400 22633TIP3 H224474 7.819 0.220 10.769 -1.2660 0.8135 -1.5609 22634TIP3 OH224475 8.133 5.729 11.636 -0.1643 0.4413 0.1078 22634TIP3 H124476 8.223 5.700 11.623 -0.3272 -0.5720 1.0620 22634TIP3 H224477 8.135 5.777 11.719 -0.6578 -0.3650 0.5999 22635TIP3 OH224478 6.448 8.068 13.196 0.6865 0.2456 0.2738 22635TIP3 H124479 6.414 8.098 13.280 0.2602 -0.9661 0.5542 22635TIP3 H224480 6.372 8.027 13.153 0.5409 2.0181 -1.2963 22636TIP3 OH224481 9.548 4.632 10.462 -0.2043 0.7039 -0.4959 22636TIP3 H124482 9.478 4.687 10.426 0.0234 0.7621 -0.8488 22636TIP3 H224483 9.504 4.578 10.528 -0.5029 1.0412 -0.4148 22637TIP3 OH224484 7.683 9.368 12.399 -0.3881 -0.5159 -0.0172 22637TIP3 H124485 7.747 9.308 12.438 -1.6246 -2.6872 -1.1548 22637TIP3 H224486 7.722 9.395 12.317 0.3866 0.7034 0.7214 22638TIP3 OH224487 4.494 4.260 1.706 0.4072 0.2469 0.4307 22638TIP3 H124488 4.549 4.271 1.784 1.9469 1.1988 -0.7190 22638TIP3 H224489 4.446 4.179 1.722 0.2287 0.7140 2.6081 22639TIP3 OH224490 0.366 7.418 11.707 -0.1322 -0.0734 -0.0686 22639TIP3 H124491 0.311 7.376 11.640 0.0749 -0.5503 0.0524 22639TIP3 H224492 0.446 7.442 11.660 0.0062 -0.3925 0.0020 22640TIP3 OH224493 6.815 7.945 9.625 0.0054 -0.1810 -0.0960 22640TIP3 H124494 6.827 7.878 9.558 1.5335 0.3069 -0.3675 22640TIP3 H224495 6.904 7.976 9.644 -0.2725 -0.8336 2.7406 22641TIP3 OH224496 4.751 1.241 9.606 -0.3856 -0.1728 -0.1091 22641TIP3 H124497 4.804 1.314 9.573 -0.2170 -0.7340 -1.1342 22641TIP3 H224498 4.809 1.165 9.601 -1.2237 -0.7759 -1.1132 22642TIP3 OH224499 2.147 2.347 2.642 0.0799 -0.0805 0.5632 22642TIP3 H124500 2.231 2.305 2.626 -0.0935 -0.5542 0.8772 22642TIP3 H224501 2.112 2.366 2.555 0.5863 0.2792 0.4313 22643TIP3 OH224502 5.069 5.778 3.070 0.2089 0.4024 -0.0463 22643TIP3 H124503 5.160 5.773 3.098 -0.0500 0.1600 0.7721 22643TIP3 H224504 5.024 5.822 3.142 -0.2104 1.1101 -0.7234 22644TIP3 OH224505 9.305 8.792 12.747 -0.4667 1.0247 0.0045 22644TIP3 H124506 9.259 8.749 12.675 -0.6307 -1.0108 1.2515 22644TIP3 H224507 9.258 8.874 12.761 -0.0423 1.7794 -2.5647 22645TIP3 OH224508 6.007 7.194 2.430 0.1530 0.4174 -0.0952 22645TIP3 H124509 6.011 7.151 2.344 -1.0515 -0.2104 0.1511 22645TIP3 H224510 6.008 7.122 2.493 1.7618 0.8898 0.4806 22646TIP3 OH224511 0.268 1.460 9.134 -0.8805 0.0824 -0.1829 22646TIP3 H124512 0.190 1.495 9.177 -0.3772 1.5647 -0.4349 22646TIP3 H224513 0.306 1.535 9.088 0.4413 -0.7185 -0.4457 22647TIP3 OH224514 9.203 9.940 2.562 -0.5210 -0.4483 0.1793 22647TIP3 H124515 9.182 9.908 2.474 -1.0670 1.2277 -0.3237 22647TIP3 H224516 9.243 10.025 2.548 0.4573 -0.6595 1.5175 22648TIP3 OH224517 8.977 1.098 2.681 -0.2496 0.2992 0.2638 22648TIP3 H124518 9.024 1.155 2.620 -1.5365 1.8776 0.6790 22648TIP3 H224519 8.887 1.130 2.678 -0.6350 -0.5731 1.8702 22649TIP3 OH224520 4.403 5.474 11.489 -0.1250 -0.9231 0.2605 22649TIP3 H124521 4.316 5.460 11.525 -0.2520 -0.2461 0.2259 22649TIP3 H224522 4.421 5.395 11.437 0.2792 -2.1817 2.2141 22650TIP3 OH224523 3.485 11.113 1.220 0.1278 -0.0746 -0.4675 22650TIP3 H124524 3.548 11.119 1.149 2.2287 1.5613 1.4120 22650TIP3 H224525 3.500 11.027 1.259 0.0872 -0.3116 -0.9680 22651TIP3 OH224526 9.730 8.424 9.924 0.3637 0.0199 -0.0186 22651TIP3 H124527 9.653 8.403 9.871 0.3624 0.8979 -0.3879 22651TIP3 H224528 9.694 8.457 10.006 0.3668 -1.1724 0.4896 22652TIP3 OH224529 9.777 9.775 3.746 -0.5550 -0.1012 0.4060 22652TIP3 H124530 9.741 9.822 3.822 1.0758 1.5974 0.2010 22652TIP3 H224531 9.771 9.683 3.770 -0.5864 0.3700 2.3907 22653TIP3 OH224532 1.533 0.074 13.116 -0.4819 -0.1131 0.4826 22653TIP3 H124533 1.513 0.053 13.024 0.4947 -1.2175 0.4913 22653TIP3 H224534 1.510 0.166 13.125 -0.5920 0.0199 -0.8733 22654TIP3 OH224535 6.706 10.911 2.915 0.0933 0.0293 -0.0625 22654TIP3 H124536 6.780 10.870 2.961 -0.6458 0.2817 1.3982 22654TIP3 H224537 6.735 11.001 2.900 -0.0574 0.2369 0.8589 22655TIP3 OH224538 10.984 7.311 0.550 0.7051 -0.0824 0.3741 22655TIP3 H124539 11.051 7.372 0.519 1.1369 -0.6016 0.2697 22655TIP3 H224540 10.987 7.319 0.646 1.5118 -0.7037 0.4191 22656TIP3 OH224541 2.993 9.093 11.945 -0.2416 -0.9612 -1.2778 22656TIP3 H124542 2.984 9.008 11.902 -1.1141 -1.2771 -0.5156 22656TIP3 H224543 2.907 9.108 11.985 -0.2336 0.4920 -1.7719 22657TIP3 OH224544 5.456 8.138 2.038 0.0716 -1.1715 0.2605 22657TIP3 H124545 5.363 8.161 2.036 -0.2022 -2.2751 -0.5626 22657TIP3 H224546 5.501 8.220 2.015 -0.5614 -0.1839 2.2325 22658TIP3 OH224547 1.010 0.681 1.662 0.2429 -0.1774 0.3216 22658TIP3 H124548 0.938 0.698 1.722 1.1174 0.0384 1.3288 22658TIP3 H224549 1.053 0.604 1.698 1.5594 0.7234 0.7133 22659TIP3 OH224550 3.887 9.611 2.525 -0.1857 0.3318 -0.5341 22659TIP3 H124551 3.849 9.530 2.493 0.6937 0.3095 -1.5724 22659TIP3 H224552 3.875 9.608 2.620 -0.9170 -0.6100 -0.6497 22660TIP3 OH224553 2.472 8.003 9.444 -0.0657 -0.2880 -0.0274 22660TIP3 H124554 2.545 8.002 9.382 -0.3162 -0.2721 -0.3209 22660TIP3 H224555 2.394 8.005 9.390 -0.2827 2.0833 0.2680 22661TIP3 OH224556 0.235 11.423 1.338 -0.1301 0.1224 0.2004 22661TIP3 H124557 0.242 11.344 1.285 -0.7334 0.2705 -0.1166 22661TIP3 H224558 0.197 11.392 1.421 -2.7342 0.3836 -0.7924 22662TIP3 OH224559 1.351 3.155 11.939 0.5383 0.0469 0.4781 22662TIP3 H124560 1.337 3.163 12.033 -1.0162 -0.3453 0.3126 22662TIP3 H224561 1.399 3.073 11.928 -0.2730 -0.4915 0.8661 22663TIP3 OH224562 10.337 5.472 2.668 0.4226 -0.7033 -0.4541 22663TIP3 H124563 10.371 5.398 2.717 -1.6237 -1.3953 -0.0058 22663TIP3 H224564 10.385 5.470 2.585 1.5858 -1.4842 0.2089 22664TIP3 OH224565 10.080 10.073 4.405 -0.6324 -0.3450 -0.1875 22664TIP3 H124566 10.051 10.147 4.458 0.0994 -0.8286 0.9240 22664TIP3 H224567 10.053 9.995 4.454 -1.8541 -0.8589 -1.5844 22665TIP3 OH224568 4.677 3.037 1.089 0.3167 0.5131 -0.0476 22665TIP3 H124569 4.689 3.122 1.047 1.3262 0.3881 -0.0313 22665TIP3 H224570 4.693 2.974 1.019 -1.8309 0.3207 -0.4262 22666TIP3 OH224571 10.324 7.162 0.056 0.4396 -0.3560 0.1150 22666TIP3 H124572 10.309 7.219 -0.019 1.2173 -1.6951 -1.1022 22666TIP3 H224573 10.240 7.159 0.101 -0.0685 0.3858 -0.7439 22667TIP3 OH224574 1.927 6.381 2.801 0.7337 -0.1430 -0.1853 22667TIP3 H124575 1.921 6.450 2.734 0.7000 -2.1952 -2.4427 22667TIP3 H224576 1.911 6.427 2.883 0.6471 2.5252 -1.5537 22668TIP3 OH224577 2.776 4.139 4.071 -0.0847 -0.2104 0.2741 22668TIP3 H124578 2.682 4.138 4.050 -0.7978 0.1586 3.0376 22668TIP3 H224579 2.793 4.052 4.107 0.4155 0.0256 0.6109 22669TIP3 OH224580 3.307 11.052 13.019 -0.1046 0.5360 -0.4018 22669TIP3 H124581 3.401 11.049 13.036 -0.2781 0.3245 0.5548 22669TIP3 H224582 3.266 11.038 13.104 -1.0039 -0.5749 -0.9912 22670TIP3 OH224583 1.615 7.738 9.538 -0.2107 0.6306 -0.7736 22670TIP3 H124584 1.703 7.774 9.529 -0.8715 2.3398 -0.8353 22670TIP3 H224585 1.607 7.674 9.468 1.0702 0.2303 -0.5712 22671TIP3 OH224586 3.438 1.572 0.912 -0.0353 0.3907 0.3969 22671TIP3 H124587 3.364 1.511 0.917 -1.7725 2.2403 -1.0117 22671TIP3 H224588 3.497 1.532 0.847 -1.8070 0.7615 -1.5753 22672TIP3 OH224589 4.176 10.366 3.801 -0.0159 -1.2084 0.1642 22672TIP3 H124590 4.173 10.330 3.712 3.9612 -6.3810 1.5957 22672TIP3 H224591 4.118 10.309 3.852 -0.4911 0.2376 1.2885 22673TIP3 OH224592 2.056 10.189 9.545 -0.1968 0.4197 0.0521 22673TIP3 H124593 1.992 10.243 9.591 1.3321 1.7879 0.6774 22673TIP3 H224594 2.059 10.107 9.595 -0.7223 0.7323 0.6092 22674TIP3 OH224595 8.122 2.415 12.856 -0.5340 0.0740 0.9265 22674TIP3 H124596 8.037 2.380 12.881 -0.7173 1.5835 2.5625 22674TIP3 H224597 8.177 2.402 12.933 0.7196 -0.7596 -0.0624 22675TIP3 OH224598 2.822 6.985 0.935 0.5492 -0.2236 0.4405 22675TIP3 H124599 2.894 7.047 0.921 -1.0047 1.2580 -1.4291 22675TIP3 H224600 2.860 6.918 0.992 2.3471 2.3749 2.5736 22676TIP3 OH224601 10.713 5.597 1.745 0.4229 0.0647 0.7573 22676TIP3 H124602 10.758 5.647 1.813 -0.8394 1.7749 0.4093 22676TIP3 H224603 10.780 5.583 1.678 0.9390 0.8606 1.0937 22677TIP3 OH224604 3.973 7.475 0.865 0.4944 -0.2215 -0.1982 22677TIP3 H124605 4.027 7.551 0.886 -0.4123 -0.3445 3.1552 22677TIP3 H224606 3.888 7.511 0.842 0.0039 -0.1767 1.5980 22678TIP3 OH224607 1.011 7.634 3.164 0.5127 -0.6574 -0.2654 22678TIP3 H124608 1.069 7.591 3.101 0.5364 -0.7576 -0.1764 22678TIP3 H224609 1.019 7.580 3.243 0.2438 -0.7102 -0.2761 22679TIP3 OH224610 4.069 0.452 4.174 0.2002 -0.0154 0.1651 22679TIP3 H124611 4.142 0.446 4.111 0.0788 -1.6223 0.1408 22679TIP3 H224612 3.999 0.400 4.135 -0.3703 0.1270 0.9746 22680TIP3 OH224613 6.212 8.242 9.040 -0.5164 0.2608 -0.1168 22680TIP3 H124614 6.145 8.177 9.062 1.5040 -1.5822 0.8334 22680TIP3 H224615 6.275 8.238 9.112 2.4663 -0.6326 -2.5631 22681TIP3 OH224616 0.492 8.944 12.806 0.1767 -0.0507 1.0290 22681TIP3 H124617 0.564 9.003 12.784 -0.8704 0.6749 -0.6253 22681TIP3 H224618 0.413 8.988 12.773 -0.7224 -1.9891 0.4089 22682TIP3 OH224619 4.256 3.966 4.018 -0.4450 -0.9934 -0.0318 22682TIP3 H124620 4.174 3.919 4.033 -2.2309 2.1921 1.1078 22682TIP3 H224621 4.233 4.035 3.956 1.1223 0.5747 1.0602 22683TIP3 OH224622 2.544 6.775 12.039 -0.2672 0.2091 -0.8539 22683TIP3 H124623 2.563 6.757 11.947 -0.7814 1.4767 -1.2267 22683TIP3 H224624 2.551 6.870 12.046 0.1248 0.0973 0.5078 22684TIP3 OH224625 6.486 6.863 12.988 -0.2376 -0.4033 -0.2884 22684TIP3 H124626 6.576 6.866 13.020 0.0466 0.6693 -1.1617 22684TIP3 H224627 6.443 6.938 13.030 -0.3587 -0.1135 -0.9177 22685TIP3 OH224628 1.503 3.041 0.884 0.1785 -0.7786 0.0653 22685TIP3 H124629 1.536 2.961 0.925 -1.1420 -1.0463 0.6545 22685TIP3 H224630 1.488 3.017 0.793 -4.9853 -2.8864 1.1342 22686TIP3 OH224631 3.085 0.271 12.340 -0.1427 0.5231 -0.0455 22686TIP3 H124632 3.076 0.366 12.347 -0.5248 0.5121 -0.3720 22686TIP3 H224633 3.065 0.239 12.427 0.6005 0.7881 0.2247 22687TIP3 OH224634 7.772 9.000 9.208 0.1311 0.9761 0.0941 22687TIP3 H124635 7.787 9.095 9.204 2.6531 0.6103 -0.9376 22687TIP3 H224636 7.758 8.974 9.116 -1.4190 0.4199 0.4514 22688TIP3 OH224637 7.971 7.927 1.883 -0.4161 0.0267 -0.0880 22688TIP3 H124638 7.920 7.887 1.953 0.9364 -2.1348 -0.2284 22688TIP3 H224639 8.057 7.943 1.922 -0.1447 0.3402 -0.7996 22689TIP3 OH224640 1.003 7.763 2.352 0.4995 -0.0651 -0.0039 22689TIP3 H124641 1.089 7.727 2.328 0.5249 0.2986 -0.4778 22689TIP3 H224642 0.984 7.826 2.283 0.7307 1.2809 1.1211 22690TIP3 OH224643 9.618 8.399 12.095 0.2351 -0.1665 0.3110 22690TIP3 H124644 9.641 8.477 12.145 0.4136 0.3491 -0.5423 22690TIP3 H224645 9.701 8.356 12.077 0.1206 -0.6560 0.9347 22691TIP3 OH224646 5.526 9.416 13.410 0.0179 0.2206 0.6150 22691TIP3 H124647 5.527 9.478 13.483 1.7800 0.5051 0.3840 22691TIP3 H224648 5.547 9.470 13.334 0.2440 -0.4461 0.2062 22692TIP3 OH224649 10.907 6.213 11.399 -0.3546 0.6083 -0.0478 22692TIP3 H124650 10.817 6.195 11.425 0.0591 1.3395 2.0771 22692TIP3 H224651 10.959 6.148 11.447 0.2987 0.6404 -0.7009 22693TIP3 OH224652 8.738 -0.033 0.672 0.7378 -0.2217 0.2820 22693TIP3 H124653 8.734 -0.011 0.765 -0.0634 -0.3045 0.2733 22693TIP3 H224654 8.752 0.051 0.628 -0.3285 0.0240 0.3849 22694TIP3 OH224655 5.596 7.238 10.593 -0.8279 -1.0329 -0.0489 22694TIP3 H124656 5.665 7.247 10.527 -1.3675 -1.4137 -0.6883 22694TIP3 H224657 5.641 7.242 10.677 0.0188 -1.6491 -0.4623 22695TIP3 OH224658 7.037 6.562 12.825 0.0655 0.2394 0.5732 22695TIP3 H124659 7.026 6.647 12.868 -0.2659 1.1792 -1.2725 22695TIP3 H224660 6.950 6.541 12.790 0.0182 -1.1296 1.4337 22696TIP3 OH224661 2.617 6.481 11.294 0.1254 -0.2157 -0.2442 22696TIP3 H124662 2.673 6.403 11.293 0.4605 -0.0434 1.3920 22696TIP3 H224663 2.580 6.482 11.383 -1.3501 0.4765 -0.8281 22697TIP3 OH224664 6.432 7.269 10.276 -0.4245 0.6799 -0.3361 22697TIP3 H124665 6.489 7.233 10.208 0.6106 -0.3055 1.0029 22697TIP3 H224666 6.405 7.355 10.242 0.3338 0.3616 -1.8231 22698TIP3 OH224667 1.233 0.437 12.401 -0.5970 0.0083 0.1230 22698TIP3 H124668 1.248 0.361 12.457 -0.1440 -0.6732 -0.8943 22698TIP3 H224669 1.140 0.456 12.411 -0.4699 0.1192 1.3513 22699TIP3 OH224670 2.836 10.343 9.450 0.4058 0.1245 -0.1112 22699TIP3 H124671 2.783 10.355 9.529 0.5075 -0.1850 0.0080 22699TIP3 H224672 2.923 10.375 9.474 0.7727 -1.1261 0.3249 22700TIP3 OH224673 1.529 6.757 0.509 -0.5916 0.4972 0.4360 22700TIP3 H124674 1.618 6.793 0.502 -0.5679 0.0873 -2.2973 22700TIP3 H224675 1.475 6.818 0.459 -1.3809 -0.6671 -0.1639 22701TIP3 OH224676 1.188 1.999 3.373 -0.4688 -0.2494 0.3870 22701TIP3 H124677 1.230 1.920 3.339 0.1380 0.6298 -0.9815 22701TIP3 H224678 1.100 1.998 3.335 0.1716 0.6757 -1.1653 22702TIP3 OH224679 9.532 10.779 10.984 0.3927 -0.4472 0.1495 22702TIP3 H124680 9.442 10.760 11.011 0.5404 -1.3996 -0.0020 22702TIP3 H224681 9.525 10.859 10.932 0.1670 1.9137 3.4856 22703TIP3 OH224682 11.026 0.621 12.469 -0.0833 -0.2455 0.3343 22703TIP3 H124683 10.969 0.668 12.529 0.3908 -0.1607 0.7290 22703TIP3 H224684 11.038 0.681 12.395 -0.4572 -0.2432 0.2756 22704TIP3 OH224685 3.233 9.816 9.065 0.2919 -0.5920 -0.1229 22704TIP3 H124686 3.159 9.781 9.115 0.1899 -0.3509 -0.1010 22704TIP3 H224687 3.248 9.903 9.103 1.1405 -0.9744 0.4614 22705TIP3 OH224688 4.493 7.232 0.915 0.5494 -0.5263 0.2328 22705TIP3 H124689 4.462 7.299 0.854 2.2510 0.0381 -0.0788 22705TIP3 H224690 4.458 7.150 0.881 0.0231 -0.0156 -0.4874 22706TIP3 OH224691 5.379 3.820 2.082 0.4100 0.1803 -0.0544 22706TIP3 H124692 5.444 3.861 2.140 0.2839 2.3224 -1.3219 22706TIP3 H224693 5.299 3.869 2.098 -1.0491 -2.4935 1.5559 22707TIP3 OH224694 3.979 3.351 1.699 -0.0888 -0.3097 0.0632 22707TIP3 H124695 3.989 3.395 1.783 1.9323 0.8990 -0.7293 22707TIP3 H224696 3.970 3.258 1.720 1.8427 -0.2116 1.5960 22708TIP3 OH224697 7.578 0.169 10.104 -0.3789 -0.3739 0.4423 22708TIP3 H124698 7.521 0.233 10.145 0.8345 1.9351 -1.1908 22708TIP3 H224699 7.523 0.125 10.040 -0.9795 -0.1338 0.7902 22709TIP3 OH224700 5.922 5.262 4.496 -0.2768 0.0367 -0.6540 22709TIP3 H124701 5.858 5.217 4.442 -0.3659 -1.3366 0.5511 22709TIP3 H224702 5.894 5.246 4.586 0.6053 1.1633 -0.1433 22710TIP3 OH224703 4.037 0.730 4.513 0.5002 0.2384 -0.8166 22710TIP3 H124704 4.049 0.699 4.603 0.5716 0.2375 -0.8259 22710TIP3 H224705 4.071 0.659 4.459 -0.0068 0.0218 -0.8607 22711TIP3 OH224706 2.061 2.434 3.050 0.2574 0.0496 -0.2830 22711TIP3 H124707 2.142 2.475 3.080 0.4257 0.9344 -1.8505 22711TIP3 H224708 2.077 2.340 3.057 1.2907 0.2174 -0.2531 22712TIP3 OH224709 4.488 -0.002 12.362 0.0383 0.4541 -0.0819 22712TIP3 H124710 4.440 0.072 12.324 -0.5186 0.0985 -0.0961 22712TIP3 H224711 4.573 -0.000 12.319 0.7587 2.2263 1.3206 22713TIP3 OH224712 2.637 8.707 9.816 0.1352 -0.0508 0.0313 22713TIP3 H124713 2.624 8.725 9.723 -0.4510 0.9045 0.2836 22713TIP3 H224714 2.704 8.639 9.818 -0.3586 -0.5942 -1.1106 22714TIP3 OH224715 2.823 0.583 5.589 -0.3511 -0.3357 0.2662 22714TIP3 H124716 2.782 0.611 5.671 0.2223 -0.5118 0.6242 22714TIP3 H224717 2.754 0.589 5.523 -0.6663 0.3449 0.6540 22715TIP3 OH224718 8.597 3.161 9.668 -0.5328 -0.7028 -0.1074 22715TIP3 H124719 8.517 3.195 9.708 -1.0802 -0.8153 -1.0585 22715TIP3 H224720 8.603 3.071 9.700 -0.8146 -0.7073 -0.0613 22716TIP3 OH224721 4.623 0.274 10.733 -0.2745 0.2142 -0.9691 22716TIP3 H124722 4.547 0.302 10.684 -0.8043 -0.1942 -0.4010 22716TIP3 H224723 4.682 0.349 10.733 -0.8711 0.6825 -1.0302 22717TIP3 OH224724 2.665 6.662 10.276 0.3266 -0.3846 0.1512 22717TIP3 H124725 2.753 6.628 10.261 0.1983 -0.4922 -0.3836 22717TIP3 H224726 2.675 6.724 10.348 1.1898 1.0180 -1.1080 22718TIP3 OH224727 3.121 4.908 2.086 -0.1407 -0.2604 0.0120 22718TIP3 H124728 3.054 4.958 2.038 -0.3605 0.7701 1.3166 22718TIP3 H224729 3.196 4.967 2.090 -0.1267 -0.3208 0.9070 22719TIP3 OH224730 11.193 4.863 4.564 0.1824 0.4096 0.0112 22719TIP3 H124731 11.098 4.859 4.550 0.2051 -0.6468 0.0798 22719TIP3 H224732 11.203 4.891 4.655 -0.0513 0.7642 -0.0677 22720TIP3 OH224733 5.067 2.851 11.538 -0.0634 -0.6712 -0.0603 22720TIP3 H124734 5.107 2.829 11.454 1.2298 -0.2606 0.4172 22720TIP3 H224735 5.021 2.933 11.522 1.7540 0.4259 0.0431 22721TIP3 OH224736 3.173 5.215 9.770 0.2943 -0.5777 0.1550 22721TIP3 H124737 3.114 5.290 9.772 1.8391 0.7934 -1.7865 22721TIP3 H224738 3.116 5.139 9.778 -1.2373 0.7339 3.5650 22722TIP3 OH224739 8.300 7.761 3.132 -0.2299 0.4693 -0.0291 22722TIP3 H124740 8.393 7.753 3.153 -0.3316 -0.4601 0.0932 22722TIP3 H224741 8.255 7.747 3.215 -0.5045 0.3314 -0.1998 22723TIP3 OH224742 4.046 7.575 2.614 0.0540 -0.5682 0.4656 22723TIP3 H124743 3.950 7.577 2.615 0.0595 1.6871 0.1071 22723TIP3 H224744 4.068 7.511 2.682 -1.6709 -1.9147 -0.1297 22724TIP3 OH224745 9.558 7.075 3.991 -0.0435 -0.6044 0.0445 22724TIP3 H124746 9.488 7.133 4.019 -0.4547 -1.1040 0.0735 22724TIP3 H224747 9.548 6.997 4.047 3.1590 0.9294 3.1447 22725TIP3 OH224748 2.620 2.615 13.572 0.4743 -0.0121 0.5953 22725TIP3 H124749 2.615 2.690 13.632 -0.6617 -0.0543 0.5846 22725TIP3 H224750 2.544 2.626 13.515 0.4805 -0.9994 0.3901 22726TIP3 OH224751 8.205 2.597 13.217 -0.6539 0.3764 0.0659 22726TIP3 H124752 8.277 2.659 13.210 -0.7444 0.7378 1.8553 22726TIP3 H224753 8.231 2.524 13.161 0.3828 1.1398 -0.4998 22727TIP3 OH224754 2.104 2.366 1.648 0.0088 -0.7291 -1.0363 22727TIP3 H124755 2.097 2.426 1.573 -1.1474 0.0426 -0.3348 22727TIP3 H224756 2.159 2.413 1.711 0.1982 -0.9692 -1.0244 22728TIP3 OH224757 4.877 9.410 10.166 0.1146 -0.2871 -0.0544 22728TIP3 H124758 4.961 9.456 10.157 1.1337 -1.6292 1.9865 22728TIP3 H224759 4.840 9.411 10.077 1.7077 1.3696 -0.7713 22729TIP3 OH224760 9.976 10.294 10.565 -0.4169 0.4805 0.0228 22729TIP3 H124761 9.901 10.353 10.576 -0.9063 -0.4476 1.9939 22729TIP3 H224762 10.021 10.296 10.649 1.7929 0.9561 -1.0901 22730TIP3 OH224763 0.221 10.761 1.954 0.0258 0.2907 -0.1119 22730TIP3 H124764 0.288 10.824 1.927 -2.0562 1.9356 -1.7904 22730TIP3 H224765 0.162 10.755 1.879 -1.1826 -1.8739 0.9183 22731TIP3 OH224766 10.775 0.934 2.068 -0.3168 0.3107 -0.2874 22731TIP3 H124767 10.807 0.959 1.981 -2.1266 1.9323 -0.5556 22731TIP3 H224768 10.799 0.842 2.077 1.0626 0.4471 -1.9461 22732TIP3 OH224769 5.204 0.733 9.949 -0.2076 0.4405 -0.3750 22732TIP3 H124770 5.208 0.803 9.883 3.3017 1.5865 0.8222 22732TIP3 H224771 5.182 0.779 10.031 0.1590 -0.2021 0.0883 22733TIP3 OH224772 8.001 1.162 12.737 0.4228 0.6447 0.2800 22733TIP3 H124773 7.942 1.227 12.700 0.1583 0.2309 -0.0290 22733TIP3 H224774 8.069 1.149 12.670 0.8764 1.1346 0.6430 22734TIP3 OH224775 5.006 2.722 12.538 -0.5384 -0.4892 -0.2808 22734TIP3 H124776 5.070 2.791 12.520 -2.3802 1.2487 -0.4673 22734TIP3 H224777 4.946 2.760 12.601 -2.3914 -1.4176 -1.3975 22735TIP3 OH224778 8.215 6.295 10.043 0.4075 0.6540 0.3620 22735TIP3 H124779 8.160 6.349 10.100 0.0265 0.8300 -0.1579 22735TIP3 H224780 8.175 6.304 9.956 0.9859 0.4035 0.0654 22736TIP3 OH224781 1.122 9.205 13.400 0.2322 0.0321 -0.0297 22736TIP3 H124782 1.119 9.148 13.477 -0.3175 0.5289 0.3205 22736TIP3 H224783 1.215 9.213 13.380 0.4803 1.0543 1.4471 22737TIP3 OH224784 4.231 4.973 3.528 0.0399 0.2820 -0.1845 22737TIP3 H124785 4.305 5.021 3.565 -0.5675 1.7537 -0.7745 22737TIP3 H224786 4.260 4.949 3.440 0.2118 -0.1162 -0.0200 22738TIP3 OH224787 11.424 4.695 1.744 0.0408 -0.4716 0.2896 22738TIP3 H124788 11.349 4.730 1.791 -0.4157 -0.2213 -0.5962 22738TIP3 H224789 11.491 4.682 1.811 -0.7024 -0.4503 1.0481 22739TIP3 OH224790 3.078 8.982 9.837 -0.4065 0.4339 -0.1729 22739TIP3 H124791 3.146 8.915 9.828 -1.1856 -0.3739 -0.1846 22739TIP3 H224792 3.048 8.997 9.748 -0.2925 0.7326 -0.1593 22740TIP3 OH224793 8.196 8.753 11.380 -0.1006 -0.1005 0.0860 22740TIP3 H124794 8.281 8.740 11.422 0.9019 -0.2100 -1.8588 22740TIP3 H224795 8.135 8.766 11.452 1.6806 0.6788 1.5275 22741TIP3 OH224796 6.581 1.221 2.185 -0.1726 -0.4625 0.3629 22741TIP3 H124797 6.659 1.268 2.212 2.4580 -2.8991 -2.2845 22741TIP3 H224798 6.526 1.287 2.142 0.7165 1.1661 1.6280 22742TIP3 OH224799 2.203 9.491 0.280 1.0103 -0.5031 0.1119 22742TIP3 H124800 2.295 9.467 0.269 1.2188 0.9957 -2.2469 22742TIP3 H224801 2.181 9.537 0.199 -1.3005 0.8185 1.3903 22743TIP3 OH224802 1.772 1.603 3.926 -0.5867 0.1251 -0.0471 22743TIP3 H124803 1.827 1.639 3.857 -1.0399 -0.2146 -0.5968 22743TIP3 H224804 1.753 1.677 3.983 -0.8144 0.5712 -0.6922 22744TIP3 OH224805 1.264 3.679 3.700 -0.0871 -0.3174 0.5984 22744TIP3 H124806 1.313 3.655 3.622 -1.1655 0.2373 -0.2690 22744TIP3 H224807 1.231 3.767 3.682 -0.4829 -0.2424 1.6134 22745TIP3 OH224808 9.302 6.632 12.609 0.1702 -0.0302 0.1563 22745TIP3 H124809 9.298 6.545 12.568 -1.3792 -0.0929 0.3964 22745TIP3 H224810 9.280 6.616 12.701 -0.3485 0.6569 0.1530 22746TIP3 OH224811 7.981 8.692 10.642 -0.1654 0.5703 -0.0371 22746TIP3 H124812 7.925 8.754 10.689 -1.3550 -0.1955 -0.3849 22746TIP3 H224813 7.928 8.612 10.637 -0.0797 0.5920 -2.6013 22747TIP3 OH224814 9.837 1.571 10.662 0.5163 0.4190 -0.0421 22747TIP3 H124815 9.844 1.480 10.634 -1.3358 -0.2236 1.3005 22747TIP3 H224816 9.767 1.607 10.607 1.3475 1.0916 -0.6719 22748TIP3 OH224817 8.548 1.922 10.650 -0.2754 -0.1644 0.1394 22748TIP3 H124818 8.475 1.872 10.687 -0.0886 -1.3062 -0.9760 22748TIP3 H224819 8.608 1.856 10.616 1.6061 0.7289 1.5489 22749TIP3 OH224820 7.234 9.036 2.856 -0.0499 -0.0224 0.0932 22749TIP3 H124821 7.194 9.049 2.942 -1.9160 1.6996 -0.9570 22749TIP3 H224822 7.160 9.031 2.796 1.2406 -0.3534 -1.5325 22750TIP3 OH224823 1.968 8.897 0.433 -0.8370 -0.1436 0.7545 22750TIP3 H124824 1.982 8.837 0.506 2.2218 1.6549 1.8417 22750TIP3 H224825 1.909 8.964 0.468 -1.4987 -0.6701 0.6658 22751TIP3 OH224826 3.006 10.746 11.843 0.0050 -0.1302 -0.4963 22751TIP3 H124827 3.089 10.743 11.796 1.1688 -0.6424 1.4682 22751TIP3 H224828 3.016 10.818 11.906 0.2547 -2.1086 1.8912 22752TIP3 OH224829 0.570 6.731 1.507 -0.1951 0.1147 -0.4722 22752TIP3 H124830 0.508 6.700 1.440 0.0498 0.3614 -0.8146 22752TIP3 H224831 0.655 6.698 1.478 0.0496 0.9861 -0.7685 22753TIP3 OH224832 6.545 7.536 10.668 0.0779 0.3805 0.1590 22753TIP3 H124833 6.459 7.570 10.694 -1.0408 -1.8270 -0.3821 22753TIP3 H224834 6.543 7.535 10.572 0.4629 -0.2481 0.1511 22754TIP3 OH224835 3.627 11.071 12.996 0.8262 0.0987 -0.3111 22754TIP3 H124836 3.591 11.139 12.939 -0.9269 0.5595 1.2327 22754TIP3 H224837 3.610 10.989 12.950 -1.3489 0.3929 -0.1709 22755TIP3 OH224838 2.786 7.561 2.325 0.2706 -0.3522 -0.2057 22755TIP3 H124839 2.774 7.615 2.404 0.4137 -0.2861 -0.2289 22755TIP3 H224840 2.708 7.578 2.272 1.7517 2.3585 -1.7229 22756TIP3 OH224841 6.374 8.643 13.020 -0.0642 -0.7577 -0.1259 22756TIP3 H124842 6.314 8.652 13.094 -0.0409 -1.2728 -0.0421 22756TIP3 H224843 6.318 8.621 12.946 -0.1504 0.2897 -0.3872 22757TIP3 OH224844 0.991 9.049 3.031 -0.3617 -0.2715 0.0123 22757TIP3 H124845 0.963 8.986 3.098 -2.4508 0.3576 -0.2217 22757TIP3 H224846 0.999 8.996 2.952 -0.1073 -0.5923 0.2429 22758TIP3 OH224847 3.664 3.418 10.827 0.1058 0.4845 0.0104 22758TIP3 H124848 3.591 3.453 10.877 -0.3383 1.1733 -1.0916 22758TIP3 H224849 3.638 3.427 10.735 0.5971 -1.4052 -0.3617 22759TIP3 OH224850 6.473 0.233 13.137 -0.1877 -0.1245 0.1872 22759TIP3 H124851 6.490 0.301 13.203 0.0999 -0.4956 0.4973 22759TIP3 H224852 6.516 0.155 13.171 -0.2222 -0.3768 -0.3412 22760TIP3 OH224853 6.363 9.431 12.800 0.4583 0.4545 -0.6362 22760TIP3 H124854 6.360 9.526 12.804 2.0620 0.5991 -1.8392 22760TIP3 H224855 6.358 9.410 12.707 1.2616 -0.5696 -0.4700 22761TIP3 OH224856 1.469 5.932 0.263 -0.9251 -0.0758 -0.4923 22761TIP3 H124857 1.515 5.996 0.318 0.0087 0.3265 -1.6939 22761TIP3 H224858 1.538 5.894 0.208 -1.6141 -1.4740 -0.4349 22762TIP3 OH224859 8.484 5.573 1.459 0.5089 -0.0663 0.0895 22762TIP3 H124860 8.543 5.613 1.523 -0.8981 2.1421 0.1388 22762TIP3 H224861 8.461 5.488 1.496 -1.1741 1.5775 3.2592 22763TIP3 OH224862 7.874 7.057 12.976 -0.2682 0.4745 0.2583 22763TIP3 H124863 7.857 6.996 12.904 -0.1424 0.2881 0.3859 22763TIP3 H224864 7.877 7.001 13.054 -2.2402 0.8827 0.6758 22764TIP3 OH224865 7.603 7.978 10.162 -0.1821 -0.3085 -0.2181 22764TIP3 H124866 7.531 7.933 10.207 0.3662 -0.2803 0.7328 22764TIP3 H224867 7.584 8.071 10.172 1.5507 -0.1438 2.9238 22765TIP3 OH224868 1.244 9.382 12.645 -0.2318 -0.1235 -0.3741 22765TIP3 H124869 1.163 9.414 12.685 -0.3731 -0.9648 0.0350 22765TIP3 H224870 1.281 9.323 12.710 0.4635 -0.1286 -0.7628 22766TIP3 OH224871 10.860 6.281 2.072 0.3879 0.3667 0.5180 22766TIP3 H124872 10.917 6.350 2.039 -0.9157 1.4004 0.3952 22766TIP3 H224873 10.920 6.207 2.088 1.5052 0.8539 -1.1707 22767TIP3 OH224874 5.680 7.921 2.552 -0.3138 0.2100 -0.1817 22767TIP3 H124875 5.609 7.893 2.494 -0.2788 -0.4340 0.0847 22767TIP3 H224876 5.683 8.016 2.541 -0.4428 0.1174 -1.0753 22768TIP3 OH224877 10.262 3.854 2.098 0.0464 0.3804 -0.2967 22768TIP3 H124878 10.326 3.785 2.080 1.1238 1.5175 -0.9705 22768TIP3 H224879 10.230 3.835 2.186 0.5935 -0.7697 -0.3369 22769TIP3 OH224880 3.655 6.329 13.055 -0.3074 0.2347 0.2251 22769TIP3 H124881 3.633 6.288 13.139 -1.6098 1.3052 0.4442 22769TIP3 H224882 3.696 6.413 13.080 -2.2203 1.3356 -0.1502 22770TIP3 OH224883 5.993 6.885 10.175 -0.5607 0.0003 -0.0840 22770TIP3 H124884 6.029 6.960 10.222 0.2342 0.1759 -0.9632 22770TIP3 H224885 5.922 6.922 10.122 0.9644 0.4666 -1.8685 22771TIP3 OH224886 9.906 1.785 1.462 0.1286 0.1256 -0.5286 22771TIP3 H124887 9.870 1.870 1.486 -0.0432 0.4260 -1.7895 22771TIP3 H224888 9.922 1.791 1.368 3.0535 -0.1563 -0.1330 22772TIP3 OH224889 0.950 9.396 11.952 -0.8395 -0.2684 0.0544 22772TIP3 H124890 0.966 9.385 11.859 -0.6192 -0.4826 0.1172 22772TIP3 H224891 0.878 9.337 11.972 -1.2740 0.2041 -0.0957 22773TIP3 OH224892 5.070 4.896 2.537 0.2876 -0.8454 -0.0429 22773TIP3 H124893 5.008 4.947 2.484 0.9167 -1.7057 -1.6903 22773TIP3 H224894 5.072 4.810 2.494 1.3598 -1.3561 0.9920 22774TIP3 OH224895 6.395 1.489 1.346 0.0439 -0.1938 0.3434 22774TIP3 H124896 6.401 1.527 1.433 -0.1232 0.5060 0.0529 22774TIP3 H224897 6.470 1.525 1.298 -0.5928 0.4720 -0.1889 22775TIP3 OH224898 10.672 5.289 4.289 -0.6599 -0.2703 0.4492 22775TIP3 H124899 10.639 5.378 4.282 -2.0027 -0.8201 -0.6892 22775TIP3 H224900 10.674 5.272 4.383 1.3434 1.5167 0.8203 22776TIP3 OH224901 9.039 3.323 1.389 -0.4203 0.9113 -0.0353 22776TIP3 H124902 9.018 3.298 1.299 -1.5340 3.1314 -0.4740 22776TIP3 H224903 8.954 3.324 1.434 -0.1190 1.5558 0.5403 22777TIP3 OH224904 7.610 8.000 13.463 0.4061 -0.0377 -0.3932 22777TIP3 H124905 7.520 7.991 13.431 -0.2067 0.8237 1.0293 22777TIP3 H224906 7.630 8.093 13.455 0.5929 0.0341 0.7570 22778TIP3 OH224907 10.119 2.100 1.240 0.0563 0.0701 0.3240 22778TIP3 H124908 10.187 2.056 1.190 0.2927 0.4747 0.2864 22778TIP3 H224909 10.050 2.117 1.175 -0.1755 -0.5331 0.4095 22779TIP3 OH224910 0.638 2.777 9.638 -0.3415 -0.5819 -0.2906 22779TIP3 H124911 0.606 2.688 9.627 -3.3420 0.4167 -0.4067 22779TIP3 H224912 0.698 2.772 9.713 0.0426 -2.7651 -0.6924 22780TIP3 OH224913 5.748 9.262 9.095 -0.1851 0.6371 -0.5222 22780TIP3 H124914 5.765 9.355 9.111 1.3822 0.0992 1.4015 22780TIP3 H224915 5.815 9.236 9.032 0.6411 0.4218 0.4203 22781TIP3 OH224916 5.562 9.626 9.245 -0.3938 0.2235 0.4047 22781TIP3 H124917 5.592 9.705 9.198 -1.5040 0.6087 0.3063 22781TIP3 H224918 5.470 9.644 9.265 -1.5595 -2.1935 -2.1306 22782TIP3 OH224919 3.100 8.648 9.518 -0.0496 0.1225 0.5541 22782TIP3 H124920 3.170 8.708 9.491 -0.9895 1.0508 0.1202 22782TIP3 H224921 3.106 8.646 9.613 0.9373 -0.2709 0.4952 22783TIP3 OH224922 5.455 5.865 10.699 -1.1102 0.3874 -0.4224 22783TIP3 H124923 5.421 5.777 10.715 -0.4201 0.3440 0.9938 22783TIP3 H224924 5.549 5.852 10.681 -1.2813 0.7244 -1.6240 22784TIP3 OH224925 7.126 8.982 12.720 -0.1914 -0.5078 0.3249 22784TIP3 H124926 7.196 8.988 12.655 1.4638 -2.5087 1.7756 22784TIP3 H224927 7.076 8.905 12.694 -0.8935 -0.0066 0.1804 22785TIP3 OH224928 4.232 6.548 12.812 0.1975 -0.6389 -0.1142 22785TIP3 H124929 4.312 6.571 12.859 -0.6119 -1.2441 1.6228 22785TIP3 H224930 4.174 6.623 12.824 0.0221 -0.7563 -0.2190 22786TIP3 OH224931 10.178 8.064 12.647 0.8475 0.0221 0.3908 22786TIP3 H124932 10.139 8.119 12.579 1.1346 -0.0316 0.1769 22786TIP3 H224933 10.272 8.063 12.626 1.3508 2.0454 2.2471 22787TIP3 OH224934 4.142 7.214 4.325 0.0948 0.0835 -0.4732 22787TIP3 H124935 4.183 7.127 4.317 -3.3939 -2.0079 1.7641 22787TIP3 H224936 4.199 7.261 4.386 2.6768 -0.0579 -2.5694 22788TIP3 OH224937 0.524 9.372 12.062 -0.0634 -0.2464 0.6418 22788TIP3 H124938 0.596 9.338 12.009 -1.1976 -1.9909 0.1331 22788TIP3 H224939 0.567 9.427 12.128 1.5166 0.6856 -1.0786 22789TIP3 OH224940 3.405 6.347 12.923 -0.4480 -0.6308 -0.0688 22789TIP3 H124941 3.374 6.371 12.835 -1.4052 -1.7693 -0.0621 22789TIP3 H224942 3.500 6.339 12.913 -0.1852 2.0539 -0.2967 22790TIP3 OH224943 5.336 0.122 9.798 0.0880 -0.1138 0.4731 22790TIP3 H124944 5.287 0.177 9.737 0.2565 0.7073 1.0564 22790TIP3 H224945 5.270 0.094 9.863 0.2765 0.5974 0.9868 22791TIP3 OH224946 2.728 1.088 3.317 -0.3053 0.3362 -0.7068 22791TIP3 H124947 2.728 0.998 3.349 -0.5581 0.2013 -1.0818 22791TIP3 H224948 2.637 1.116 3.322 0.0702 1.3870 1.6464 22792TIP3 OH224949 3.225 6.635 10.342 0.3799 -0.0037 0.3299 22792TIP3 H124950 3.313 6.660 10.369 0.8588 -0.8518 -0.4147 22792TIP3 H224951 3.170 6.657 10.418 1.2136 0.5588 0.7876 22793TIP3 OH224952 5.254 10.378 3.562 -0.3496 0.2833 -0.5585 22793TIP3 H124953 5.230 10.411 3.476 0.3461 0.3915 -0.7164 22793TIP3 H224954 5.271 10.456 3.615 0.0310 0.2090 -0.5642 22794TIP3 OH224955 9.340 0.419 2.116 -0.1649 0.3810 0.0395 22794TIP3 H124956 9.246 0.424 2.098 -0.5224 -2.9690 0.3882 22794TIP3 H224957 9.381 0.434 2.030 -1.2200 -1.2590 -0.8111 22795TIP3 OH224958 3.883 5.277 12.938 0.4304 -0.0061 0.0751 22795TIP3 H124959 3.863 5.311 13.025 -1.9618 -0.8213 -0.0990 22795TIP3 H224960 3.891 5.182 12.951 2.1336 0.0493 -0.2915 22796TIP3 OH224961 8.558 9.098 4.317 -0.0830 -0.1775 -0.7275 22796TIP3 H124962 8.653 9.099 4.307 -0.0904 1.6796 -0.8086 22796TIP3 H224963 8.542 9.143 4.400 -0.8902 -0.9304 -0.4554 22797TIP3 OH224964 0.771 5.904 10.994 0.2170 -0.1501 0.7081 22797TIP3 H124965 0.751 5.923 11.086 1.7321 -0.0499 1.0499 22797TIP3 H224966 0.866 5.914 10.988 0.2518 -1.0442 -0.6756 22798TIP3 OH224967 10.119 9.127 10.226 0.1820 0.1464 0.2116 22798TIP3 H124968 10.142 9.216 10.253 2.0021 -1.0247 3.0010 22798TIP3 H224969 10.200 9.092 10.188 0.3772 -1.0904 1.6299 22799TIP3 OH224970 4.979 1.143 12.692 0.2673 0.3129 0.1852 22799TIP3 H124971 5.001 1.141 12.785 0.6143 -1.4726 0.0876 22799TIP3 H224972 4.975 1.237 12.671 -0.7076 0.7697 2.1768 22800TIP3 OH224973 8.948 0.976 10.985 0.5519 0.0569 0.3965 22800TIP3 H124974 8.955 0.890 11.025 -0.7414 0.2060 0.9815 22800TIP3 H224975 8.985 1.036 11.049 -0.2978 0.1459 0.8087 22801TIP3 OH224976 9.802 0.191 4.848 -0.3845 -0.0791 -0.3174 22801TIP3 H124977 9.781 0.213 4.757 -1.2082 0.9522 0.0969 22801TIP3 H224978 9.767 0.103 4.860 -3.9526 1.2046 0.0840 22802TIP3 OH224979 0.721 5.899 4.355 -0.1151 0.4184 -0.0891 22802TIP3 H124980 0.675 5.877 4.436 -0.8718 -0.9715 -0.8518 22802TIP3 H224981 0.806 5.934 4.384 -0.4550 0.1557 1.2949 22803TIP3 OH224982 6.765 3.349 12.542 -0.0295 0.0577 -0.2510 22803TIP3 H124983 6.801 3.264 12.567 0.7217 0.2910 -0.5017 22803TIP3 H224984 6.839 3.394 12.500 0.0500 1.4416 1.2733 22804TIP3 OH224985 0.613 2.581 12.830 0.0707 -0.4085 -0.4821 22804TIP3 H124986 0.532 2.535 12.850 -0.3210 0.2547 -0.5034 22804TIP3 H224987 0.658 2.525 12.767 -0.4511 -0.7062 -0.5927 22805TIP3 OH224988 5.282 3.251 4.733 0.1462 -0.4929 0.1271 22805TIP3 H124989 5.328 3.317 4.680 -0.8131 0.4968 0.4910 22805TIP3 H224990 5.350 3.215 4.789 0.9010 -0.5694 -0.8050 22806TIP3 OH224991 8.029 7.393 9.041 -0.2258 0.3709 -0.2429 22806TIP3 H124992 8.030 7.449 8.963 0.3423 -1.7490 -1.8528 22806TIP3 H224993 7.949 7.341 9.032 -0.4352 0.4649 0.9003 22807TIP3 OH224994 2.179 0.758 9.003 -0.0778 -0.3143 0.3473 22807TIP3 H124995 2.176 0.663 8.988 0.5982 -0.2763 -0.0588 22807TIP3 H224996 2.238 0.791 8.935 -0.3115 0.3989 0.4899 22808TIP3 OH224997 3.366 11.028 5.557 -0.3925 0.3447 -0.5679 22808TIP3 H124998 3.443 11.014 5.612 -0.9167 0.9549 0.3527 22808TIP3 H224999 3.358 10.948 5.505 -0.7168 -0.9079 1.3002 22809TIP3 OH225000 6.765 0.984 10.073 0.8333 -0.2935 -0.2676 22809TIP3 H125001 6.852 1.024 10.080 1.6256 -2.0704 0.4993 22809TIP3 H225002 6.716 1.044 10.016 2.3186 1.1231 -0.1240 22810TIP3 OH225003 0.457 6.406 10.893 0.3238 0.4521 -0.0726 22810TIP3 H125004 0.434 6.432 10.804 0.0175 -1.3017 -0.5492 22810TIP3 H225005 0.526 6.340 10.882 -0.1589 -0.2498 0.9529 22811TIP3 OH225006 5.784 0.202 2.406 0.5767 -0.3900 0.3496 22811TIP3 H125007 5.725 0.246 2.345 -0.0570 -0.0224 1.1992 22811TIP3 H225008 5.864 0.187 2.356 0.6384 1.3002 -0.1073 22812TIP3 OH225009 2.181 10.560 9.648 0.0090 -0.0773 -0.3723 22812TIP3 H125010 2.166 10.649 9.615 -0.6264 0.5411 1.4246 22812TIP3 H225011 2.218 10.512 9.574 -1.3456 1.1851 -1.9444 22813TIP3 OH225012 5.681 6.772 8.779 -0.2796 0.2653 0.2475 22813TIP3 H125013 5.758 6.774 8.723 -0.5774 0.7833 -0.1574 22813TIP3 H225014 5.715 6.755 8.867 -0.0594 -4.3198 -0.4646 22814TIP3 OH225015 10.540 3.392 12.225 0.2549 -0.6680 -0.3627 22814TIP3 H125016 10.477 3.409 12.295 1.0287 0.3678 0.1147 22814TIP3 H225017 10.620 3.436 12.254 1.6328 -3.0062 -0.3176 22815TIP3 OH225018 9.659 8.317 2.386 -1.0621 0.1358 -0.4165 22815TIP3 H125019 9.753 8.308 2.402 -1.0485 0.1724 -0.4743 22815TIP3 H225020 9.640 8.409 2.407 -0.0908 1.7462 -5.2553 22816TIP3 OH225021 3.367 8.455 2.755 0.0900 0.0648 -0.1090 22816TIP3 H125022 3.391 8.542 2.786 -0.1229 -0.3651 1.3079 22816TIP3 H225023 3.450 8.410 2.745 0.0992 -0.3044 1.4331 22817TIP3 OH225024 4.409 6.002 4.307 -0.5868 -0.3536 -0.0364 22817TIP3 H125025 4.335 5.976 4.252 -0.5165 1.6114 -1.1470 22817TIP3 H225026 4.369 6.041 4.385 -0.8010 1.3934 -0.9671 22818TIP3 OH225027 10.219 11.174 3.367 -0.4709 0.1249 0.2430 22818TIP3 H125028 10.211 11.116 3.442 -0.1269 -1.0572 -0.6120 22818TIP3 H225029 10.238 11.260 3.406 -1.8544 -0.1246 1.5555 22819TIP3 OH225030 3.625 9.849 0.876 0.0654 0.0800 -0.1001 22819TIP3 H125031 3.690 9.840 0.806 0.6278 -1.4395 0.5786 22819TIP3 H225032 3.674 9.833 0.957 -0.7338 1.0334 0.5977 22820TIP3 OH225033 8.713 9.859 10.569 -0.5992 -0.3054 -0.4295 22820TIP3 H125034 8.634 9.821 10.607 -0.6712 0.8743 0.6684 22820TIP3 H225035 8.752 9.910 10.640 0.3873 0.2928 -1.3669 22821TIP3 OH225036 1.092 3.219 1.913 -0.0078 -0.1030 -0.0919 22821TIP3 H125037 1.113 3.173 1.832 -0.3522 -0.5027 0.0414 22821TIP3 H225038 1.094 3.312 1.889 -1.5863 -0.2581 -0.9263 22822TIP3 OH225039 2.327 1.721 0.158 -0.2796 0.9194 0.3209 22822TIP3 H125040 2.238 1.686 0.163 0.6139 -1.7403 -0.9542 22822TIP3 H225041 2.372 1.667 0.093 2.0110 2.8466 0.1441 22823TIP3 OH225042 4.213 6.948 8.579 0.3392 -0.2028 0.0384 22823TIP3 H125043 4.285 6.957 8.517 1.5647 -0.4825 1.3562 22823TIP3 H225044 4.209 7.032 8.624 -0.3262 -0.1090 -0.1866 22824TIP3 OH225045 9.365 5.877 9.223 -0.2097 0.4739 0.3818 22824TIP3 H125046 9.295 5.933 9.259 -0.1285 1.1124 -0.4174 22824TIP3 H225047 9.391 5.921 9.142 2.3792 1.2568 1.5192 22825TIP3 OH225048 3.934 9.056 2.816 0.4550 0.3020 0.0333 22825TIP3 H125049 3.946 9.117 2.744 1.6789 1.1402 0.8973 22825TIP3 H225050 3.879 9.103 2.879 1.3444 0.5151 0.6726 22826TIP3 OH225051 4.021 1.454 10.774 -0.2494 0.0419 0.1829 22826TIP3 H125052 4.032 1.501 10.692 0.4222 1.2937 0.9625 22826TIP3 H225053 3.935 1.414 10.767 -1.2229 2.0748 -0.1882 22827TIP3 OH225054 10.248 1.533 12.538 0.4567 -0.1429 -0.7142 22827TIP3 H125055 10.170 1.514 12.486 -0.6735 2.0310 0.0498 22827TIP3 H225056 10.222 1.510 12.628 -0.6423 3.6125 0.0954 22828TIP3 OH225057 11.136 0.318 13.171 -0.5691 -0.2394 -0.0174 22828TIP3 H125058 11.128 0.413 13.171 -0.5149 -0.2328 -0.9490 22828TIP3 H225059 11.092 0.290 13.252 0.2878 0.6394 0.7833 22829TIP3 OH225060 3.550 8.354 4.623 -0.2915 -0.1648 -0.1659 22829TIP3 H125061 3.536 8.293 4.550 -0.1864 -0.6719 0.2349 22829TIP3 H225062 3.488 8.327 4.690 -1.0103 0.8620 -0.3943 22830TIP3 OH225063 4.999 9.524 1.848 -0.2935 -0.0216 0.0592 22830TIP3 H125064 5.065 9.482 1.792 -1.4688 -0.0978 -1.3139 22830TIP3 H225065 5.048 9.589 1.898 1.5299 -2.6133 1.9048 22831TIP3 OH225066 0.823 8.906 2.191 -0.1646 1.1114 0.3662 22831TIP3 H125067 0.887 8.956 2.241 0.9251 -0.5126 0.6944 22831TIP3 H225068 0.836 8.934 2.100 0.4106 1.4509 0.5463 22832TIP3 OH225069 7.851 2.668 3.345 -0.3355 0.2241 -0.0462 22832TIP3 H125070 7.863 2.693 3.437 2.7868 -0.9272 -0.0191 22832TIP3 H225071 7.922 2.714 3.298 -0.8106 -0.5509 -1.5898 22833TIP3 OH225072 5.006 2.957 12.180 0.0336 0.0190 -0.5376 22833TIP3 H125073 4.961 2.873 12.196 1.3883 -1.3412 -3.2280 22833TIP3 H225074 4.945 3.023 12.213 -1.5889 -1.9532 0.6603 22834TIP3 OH225075 7.230 9.179 10.268 -0.4727 -0.3525 -0.3676 22834TIP3 H125076 7.210 9.097 10.313 -1.9924 1.4099 2.4164 22834TIP3 H225077 7.296 9.222 10.322 -0.4580 0.7184 -1.1887 22835TIP3 OH225078 4.839 1.111 1.403 0.1352 0.6253 -0.0746 22835TIP3 H125079 4.897 1.185 1.420 0.8563 0.0585 -0.0109 22835TIP3 H225080 4.896 1.044 1.366 0.1583 -1.0178 2.6665 22836TIP3 OH225081 2.107 10.809 10.496 -0.1095 0.4318 0.0426 22836TIP3 H125082 2.033 10.797 10.437 0.6639 -0.0476 -0.8760 22836TIP3 H225083 2.145 10.893 10.470 0.5629 -0.0402 -0.5507 22837TIP3 OH225084 10.619 9.910 10.159 0.2218 0.0482 -0.6801 22837TIP3 H125085 10.695 9.948 10.203 -0.2782 0.3889 -0.0874 22837TIP3 H225086 10.576 9.985 10.118 -2.3529 0.7599 2.8313 22838TIP3 OH225087 2.576 6.779 5.223 0.1102 0.3618 0.6952 22838TIP3 H125088 2.490 6.809 5.195 -0.5169 -0.5965 1.5516 22838TIP3 H225089 2.637 6.834 5.173 -0.9615 -0.1065 -1.2595 22839TIP3 OH225090 5.896 3.998 3.168 -0.4471 -0.0738 0.4815 22839TIP3 H125091 5.919 3.908 3.193 1.3402 -0.5792 -2.4955 22839TIP3 H225092 5.877 3.992 3.074 -2.0600 2.3928 0.5717 22840TIP3 OH225093 6.922 9.277 13.102 0.0670 0.0424 0.3674 22840TIP3 H125094 6.941 9.195 13.057 1.3094 0.6306 -0.2312 22840TIP3 H225095 6.951 9.262 13.192 -0.5224 -0.4549 0.4798 22841TIP3 OH225096 6.271 2.848 3.927 0.5152 -0.2864 0.1098 22841TIP3 H125097 6.184 2.813 3.907 0.8382 -0.3457 -1.2836 22841TIP3 H225098 6.301 2.886 3.844 1.3636 0.7157 0.8562 22842TIP3 OH225099 1.140 5.382 11.038 -0.0093 -0.6209 0.6805 22842TIP3 H125100 1.232 5.355 11.040 0.0551 -0.4381 0.2735 22842TIP3 H225101 1.130 5.440 11.114 0.1898 -0.7000 0.7679 22843TIP3 OH225102 10.817 3.145 3.909 -0.1151 -0.5207 -0.1163 22843TIP3 H125103 10.788 3.056 3.892 0.9663 -1.1426 1.1084 22843TIP3 H225104 10.910 3.146 3.883 -0.2102 0.3561 -0.4758 22844TIP3 OH225105 6.176 0.068 12.168 -0.0335 -0.0322 -0.6410 22844TIP3 H125106 6.154 0.023 12.250 3.2736 -1.7269 -0.4931 22844TIP3 H225107 6.244 0.130 12.193 1.8354 -1.3445 -2.1547 22845TIP3 OH225108 9.734 10.923 3.417 0.1154 -0.1611 -0.0805 22845TIP3 H125109 9.749 10.865 3.343 -2.3965 1.7774 -2.3289 22845TIP3 H225110 9.799 10.993 3.406 -0.2099 0.0893 -0.4343 22846TIP3 OH225111 9.409 7.848 11.405 -0.0820 -0.2102 -0.2570 22846TIP3 H125112 9.493 7.808 11.427 0.1451 0.5702 0.3209 22846TIP3 H225113 9.345 7.779 11.423 0.2294 -0.0930 1.4673 22847TIP3 OH225114 7.750 6.506 10.735 -1.0747 0.5436 -0.4769 22847TIP3 H125115 7.746 6.436 10.670 0.2941 -1.4150 1.3640 22847TIP3 H225116 7.661 6.514 10.768 -2.0913 2.5136 -3.3681 22848TIP3 OH225117 4.022 9.850 12.009 -0.3315 -0.5818 -0.3840 22848TIP3 H125118 4.003 9.899 11.929 -0.3378 -0.3785 -0.2588 22848TIP3 H225119 3.943 9.860 12.062 0.0242 0.0573 0.0337 22849TIP3 OH225120 0.824 5.470 2.655 0.0895 0.6332 0.0694 22849TIP3 H125121 0.838 5.565 2.653 0.2358 0.6303 0.7239 22849TIP3 H225122 0.868 5.438 2.576 0.6569 1.0320 0.2143 22850TIP3 OH225123 7.699 7.671 1.089 0.2317 0.1677 -0.4160 22850TIP3 H125124 7.706 7.637 1.179 -0.0418 -1.0258 -0.8224 22850TIP3 H225125 7.670 7.595 1.038 -2.5873 1.5110 -1.0178 22851TIP3 OH225126 9.872 7.607 2.091 -0.2367 -0.2210 0.1636 22851TIP3 H125127 9.839 7.665 2.023 0.5387 0.8502 0.6645 22851TIP3 H225128 9.952 7.570 2.054 2.1535 3.0078 1.6154 22852TIP3 OH225129 4.829 10.790 3.558 -0.7909 0.4322 0.0391 22852TIP3 H125130 4.873 10.792 3.643 0.7454 -0.4959 -0.7038 22852TIP3 H225131 4.753 10.733 3.572 -0.0024 -0.5233 0.5518 22853TIP3 OH225132 4.036 8.821 3.648 0.1828 -0.2041 0.1950 22853TIP3 H125133 4.073 8.854 3.729 1.3712 -0.3453 -0.2732 22853TIP3 H225134 3.979 8.892 3.617 -1.5866 -0.7659 1.9349 22854TIP3 OH225135 1.111 3.141 1.649 -0.4315 -0.2833 0.2731 22854TIP3 H125136 1.092 3.234 1.640 0.0078 -0.1512 0.6412 22854TIP3 H225137 1.188 3.127 1.594 -0.0950 -0.2850 0.7384 22855TIP3 OH225138 11.392 4.587 3.743 -0.3569 0.5564 0.0906 22855TIP3 H125139 11.327 4.524 3.711 0.6548 -1.4574 1.7602 22855TIP3 H225140 11.344 4.639 3.808 -0.3483 -1.0093 1.4176 22856TIP3 OH225141 5.217 1.640 0.042 0.0470 0.1713 0.1347 22856TIP3 H125142 5.229 1.545 0.050 0.0227 0.2641 1.5399 22856TIP3 H225143 5.148 1.660 0.105 -0.7354 0.9804 -0.9500 22857TIP3 OH225144 3.003 4.242 12.289 -0.0771 0.2136 0.9124 22857TIP3 H125145 3.091 4.229 12.252 -0.8583 -2.2709 -0.2469 22857TIP3 H225146 2.971 4.154 12.306 -2.5033 1.0465 0.9809 22858TIP3 OH225147 10.094 7.918 12.339 -0.3420 -0.2578 0.0717 22858TIP3 H125148 10.043 7.861 12.396 -0.9100 0.3616 0.1943 22858TIP3 H225149 10.175 7.869 12.322 -0.2358 -0.5246 1.2630 22859TIP3 OH225150 8.511 3.472 11.565 1.1262 0.4012 -0.0250 22859TIP3 H125151 8.583 3.413 11.543 1.6805 2.1434 -3.5717 22859TIP3 H225152 8.474 3.497 11.481 -1.0743 2.6991 1.4846 22860TIP3 OH225153 0.749 7.446 10.966 0.3870 -0.0820 0.1339 22860TIP3 H125154 0.700 7.407 10.893 -0.5973 1.0248 0.1727 22860TIP3 H225155 0.764 7.373 11.026 -1.7014 -0.3833 0.3670 22861TIP3 OH225156 11.229 6.800 0.289 0.7121 0.0108 0.6569 22861TIP3 H125157 11.183 6.842 0.362 1.5766 0.8038 0.7614 22861TIP3 H225158 11.211 6.857 0.214 -0.4878 -1.0034 0.1479 22862TIP3 OH225159 0.303 9.580 12.395 -0.0449 0.2334 0.0565 22862TIP3 H125160 0.333 9.671 12.400 -1.6964 0.8253 -0.0282 22862TIP3 H225161 0.293 9.563 12.301 -0.9327 0.4114 0.1056 22863TIP3 OH225162 1.788 0.952 1.477 0.2216 0.2724 -0.4750 22863TIP3 H125163 1.809 1.012 1.549 0.0049 2.0218 -1.8356 22863TIP3 H225164 1.805 0.865 1.514 1.1807 1.1717 1.3382 22864TIP3 OH225165 7.496 8.109 9.122 -0.0996 0.5727 0.5221 22864TIP3 H125166 7.488 8.102 9.027 -2.5702 0.6246 0.6758 22864TIP3 H225167 7.590 8.097 9.139 0.5478 1.5602 -1.9777 22865TIP3 OH225168 4.889 3.474 4.445 -0.2690 0.4673 -0.2756 22865TIP3 H125169 4.897 3.424 4.526 -1.6508 0.2900 -0.2273 22865TIP3 H225170 4.835 3.419 4.388 1.7756 -0.0593 -1.8757 22866TIP3 OH225171 0.960 7.386 10.193 0.3243 -0.0013 0.0553 22866TIP3 H125172 0.938 7.331 10.117 -0.9003 -0.2865 0.5974 22866TIP3 H225173 1.048 7.359 10.217 0.6589 -0.0447 -1.1464 22867TIP3 OH225174 1.178 6.430 3.587 -0.0953 0.3549 0.1669 22867TIP3 H125175 1.254 6.394 3.631 1.1810 2.1991 -0.3951 22867TIP3 H225176 1.190 6.408 3.495 -1.4272 -1.2531 0.3303 22868TIP3 OH225177 6.088 11.519 12.372 -0.1929 -0.0074 0.7023 22868TIP3 H125178 6.031 11.483 12.441 0.4529 -0.0517 1.2172 22868TIP3 H225179 6.133 11.444 12.335 -1.4669 -0.1467 -0.6566 22869TIP3 OH225180 8.292 6.925 2.578 0.4504 -0.3792 0.4011 22869TIP3 H125181 8.309 6.852 2.637 -0.3404 -0.6045 0.3606 22869TIP3 H225182 8.300 6.887 2.490 0.8725 -0.2178 0.3665 22870TIP3 OH225183 5.736 8.870 12.137 -0.2339 -0.0413 0.1417 22870TIP3 H125184 5.719 8.937 12.071 0.8088 -1.0419 -1.1783 22870TIP3 H225185 5.820 8.895 12.175 -0.7278 0.4110 0.9897 22871TIP3 OH225186 2.211 3.303 3.639 -0.3355 0.2297 0.2725 22871TIP3 H125187 2.298 3.290 3.602 -0.5252 0.1128 -0.1466 22871TIP3 H225188 2.194 3.397 3.625 -0.6530 0.0675 -0.5115 22872TIP3 OH225189 6.694 9.591 3.974 0.6802 -0.5658 0.6553 22872TIP3 H125190 6.619 9.531 3.975 0.3060 -0.1696 -0.8928 22872TIP3 H225191 6.676 9.653 4.045 -1.1103 0.2428 -0.4308 22873TIP3 OH225192 6.314 5.537 4.978 -0.1653 0.5135 -0.3226 22873TIP3 H125193 6.235 5.517 5.027 -1.0265 -1.3748 -2.3067 22873TIP3 H225194 6.336 5.455 4.933 2.4880 1.2023 -0.4597 22874TIP3 OH225195 8.065 6.811 9.700 0.6513 -0.8241 0.8488 22874TIP3 H125196 8.147 6.844 9.737 0.8643 -1.6616 1.1587 22874TIP3 H225197 8.011 6.889 9.686 1.7233 -0.1879 0.0579 22875TIP3 OH225198 1.779 7.340 3.451 0.4232 -0.1911 0.1870 22875TIP3 H125199 1.698 7.290 3.442 0.2434 0.2231 -0.6622 22875TIP3 H225200 1.847 7.275 3.467 -0.2699 -0.4367 2.4846 22876TIP3 OH225201 4.656 10.287 9.312 0.2187 0.1475 -0.0752 22876TIP3 H125202 4.643 10.302 9.218 -1.8033 0.7329 0.2547 22876TIP3 H225203 4.569 10.301 9.351 1.3047 1.3310 2.0798 22877TIP3 OH225204 1.518 4.770 3.427 -0.0697 -0.3718 -0.7463 22877TIP3 H125205 1.576 4.747 3.499 0.7538 1.5775 -0.7301 22877TIP3 H225206 1.535 4.863 3.410 -3.3165 0.3794 -0.6245 22878TIP3 OH225207 1.366 3.918 3.031 0.2159 0.0531 0.4425 22878TIP3 H125208 1.410 4.003 3.028 -1.2637 0.9851 2.5635 22878TIP3 H225209 1.406 3.873 3.106 1.0526 -1.2015 -0.7211 22879TIP3 OH225210 0.759 2.183 1.779 -0.1249 0.0036 0.0404 22879TIP3 H125211 0.740 2.100 1.736 3.9524 0.1848 -2.7554 22879TIP3 H225212 0.759 2.248 1.709 2.5724 1.1704 0.9533 22880TIP3 OH225213 5.534 9.089 1.452 -0.2569 -0.3188 -0.1631 22880TIP3 H125214 5.537 8.993 1.451 0.5669 -0.3205 0.7644 22880TIP3 H225215 5.489 9.113 1.371 -1.7438 -1.5286 0.2611 22881TIP3 OH225216 10.798 10.173 0.037 0.0730 0.4953 1.0318 22881TIP3 H125217 10.746 10.102 -0.001 -0.2059 1.7230 -1.0626 22881TIP3 H225218 10.832 10.137 0.119 -1.4159 -1.4529 0.8691 22882TIP3 OH225219 2.918 10.460 1.288 -0.0550 0.5439 -0.0335 22882TIP3 H125220 2.868 10.380 1.305 1.4568 -0.6116 -0.7417 22882TIP3 H225221 2.926 10.464 1.193 0.0559 1.4279 0.0074 22883TIP3 OH225222 5.776 4.666 9.989 0.2294 0.3311 -0.7104 22883TIP3 H125223 5.825 4.648 9.909 1.3658 -0.6330 0.1582 22883TIP3 H225224 5.836 4.641 10.060 -1.4271 -0.6255 0.4087 22884TIP3 OH225225 6.180 3.289 2.811 -0.0741 0.1792 0.0550 22884TIP3 H125226 6.161 3.238 2.891 -0.2735 -3.4609 -2.0741 22884TIP3 H225227 6.232 3.230 2.757 1.1535 2.9844 -2.0684 22885TIP3 OH225228 5.498 6.296 4.814 0.1548 -0.2208 0.4557 22885TIP3 H125229 5.479 6.234 4.743 1.3305 0.9835 -0.9861 22885TIP3 H225230 5.415 6.307 4.860 -0.6178 -1.1017 -0.6813 22886TIP3 OH225231 0.922 8.058 2.589 0.0227 0.0984 -0.0552 22886TIP3 H125232 0.929 8.120 2.516 -2.0819 0.0509 -0.3754 22886TIP3 H225233 0.982 8.092 2.655 1.3187 0.6479 -1.4599 22887TIP3 OH225234 0.627 11.327 12.226 0.0752 -0.2171 0.2441 22887TIP3 H125235 0.554 11.364 12.177 0.0156 0.5338 0.8829 22887TIP3 H225236 0.588 11.298 12.309 0.3985 -0.3519 0.3516 22888TIP3 OH225237 4.502 10.618 4.702 0.3588 0.1416 0.6564 22888TIP3 H125238 4.474 10.628 4.611 -1.1546 -0.2251 1.0532 22888TIP3 H225239 4.423 10.634 4.753 1.0879 -0.0948 1.8950 22889TIP3 OH225240 -0.001 2.805 1.261 -0.6353 0.0926 -0.1191 22889TIP3 H125241 0.082 2.808 1.213 -0.9343 -1.8649 -0.8689 22889TIP3 H225242 0.008 2.731 1.321 -2.2216 -0.9243 -1.0585 22890TIP3 OH225243 2.203 6.415 2.636 0.3985 0.3490 -0.1040 22890TIP3 H125244 2.262 6.490 2.646 0.2726 0.6307 -1.2820 22890TIP3 H225245 2.230 6.374 2.554 -1.6979 1.1328 -1.2623 22891TIP3 OH225246 9.108 6.066 11.729 0.3525 0.4486 0.3749 22891TIP3 H125247 9.170 6.135 11.752 1.1079 0.5461 -1.7349 22891TIP3 H225248 9.160 6.002 11.682 -0.8501 -0.2635 -0.0309 22892TIP3 OH225249 4.238 5.732 9.975 0.2692 0.5720 0.1069 22892TIP3 H125250 4.178 5.741 9.901 0.0512 0.7486 0.3007 22892TIP3 H225251 4.182 5.704 10.047 0.3548 1.0954 0.3826 22893TIP3 OH225252 4.752 2.328 2.916 -0.2722 0.4894 0.1399 22893TIP3 H125253 4.781 2.354 2.828 2.2342 3.6879 1.6809 22893TIP3 H225254 4.764 2.233 2.918 -0.7123 0.2710 -3.0123 22894TIP3 OH225255 9.377 6.482 10.288 -0.0417 -0.7707 -0.2938 22894TIP3 H125256 9.346 6.406 10.338 -1.5396 -0.2429 -0.3783 22894TIP3 H225257 9.454 6.512 10.336 -0.2402 -1.5249 0.5239 22895TIP3 OH225258 4.020 0.616 0.266 -0.1420 -0.0754 0.0784 22895TIP3 H125259 4.106 0.613 0.224 -0.8774 -1.8623 -1.4254 22895TIP3 H225260 4.037 0.655 0.352 1.6045 2.6693 -1.3706 22896TIP3 OH225261 1.671 4.429 10.966 -0.0402 -0.0078 -0.2807 22896TIP3 H125262 1.739 4.496 10.970 -0.6597 0.6182 -0.0931 22896TIP3 H225263 1.712 4.352 11.006 -0.4484 1.2773 3.0089 22897TIP3 OH225264 4.590 0.068 3.057 0.5834 -0.3325 0.4902 22897TIP3 H125265 4.585 0.006 2.984 -1.0841 -0.2306 0.4836 22897TIP3 H225266 4.605 0.153 3.015 -1.4770 -0.1038 0.1400 22898TIP3 OH225267 7.998 0.885 12.849 -0.1291 -0.5035 0.2237 22898TIP3 H125268 8.005 0.961 12.792 0.3692 0.5040 1.5723 22898TIP3 H225269 8.070 0.828 12.822 0.6027 0.3363 0.3468 22899TIP3 OH225270 1.520 8.169 3.117 0.2057 -0.4471 0.1337 22899TIP3 H125271 1.587 8.205 3.175 1.4008 -1.0232 -0.8328 22899TIP3 H225272 1.488 8.091 3.162 -0.4099 0.2662 0.9668 22900TIP3 OH225273 4.344 11.132 2.191 -0.0341 0.3137 0.0947 22900TIP3 H125274 4.386 11.092 2.115 -1.1934 0.0182 -0.4052 22900TIP3 H225275 4.251 11.113 2.180 -0.3590 1.3248 0.9565 22901TIP3 OH225276 3.161 7.984 1.806 -0.0599 0.2196 0.0581 22901TIP3 H125277 3.155 7.904 1.753 1.0808 -0.4569 0.8980 22901TIP3 H225278 3.182 8.053 1.743 -0.7820 -0.1781 -0.6408 22902TIP3 OH225279 6.635 9.297 10.087 0.0008 0.5692 0.1873 22902TIP3 H125280 6.647 9.253 10.003 -0.0712 1.4532 -0.2933 22902TIP3 H225281 6.559 9.354 10.075 0.4404 1.2626 0.6081 22903TIP3 OH225282 9.280 5.053 12.740 0.5093 -0.2301 -0.2943 22903TIP3 H125283 9.297 5.090 12.653 -0.0748 0.5198 -0.0970 22903TIP3 H225284 9.186 5.064 12.753 0.9801 2.3901 1.6483 22904TIP3 OH225285 7.127 5.537 0.304 0.3152 -0.3246 0.2769 22904TIP3 H125286 7.034 5.550 0.287 0.0191 -2.5303 -0.0577 22904TIP3 H225287 7.170 5.560 0.221 -0.1300 -1.1480 -0.1911 22905TIP3 OH225288 2.342 10.833 12.133 -0.0686 -0.0124 1.1874 22905TIP3 H125289 2.347 10.800 12.222 0.2553 0.0683 1.2006 22905TIP3 H225290 2.277 10.776 12.090 0.0095 -0.2524 1.3861 22906TIP3 OH225291 8.427 1.075 11.330 -0.6528 -0.4318 -0.4163 22906TIP3 H125292 8.519 1.051 11.329 -0.6723 -0.5526 0.1273 22906TIP3 H225293 8.399 1.072 11.239 -0.1738 -0.5987 -0.5560 22907TIP3 OH225294 0.263 9.890 3.079 -0.0692 0.5545 -0.5248 22907TIP3 H125295 0.191 9.883 3.017 0.2688 -1.3171 -0.7637 22907TIP3 H225296 0.304 9.803 3.079 0.5812 0.8005 1.5534 22908TIP3 OH225297 6.378 5.052 2.361 -0.0969 0.8576 0.0131 22908TIP3 H125298 6.307 5.115 2.345 0.8698 1.6758 -1.3408 22908TIP3 H225299 6.333 4.970 2.381 -1.4588 1.1620 -1.5265 22909TIP3 OH225300 2.633 9.823 12.712 0.0000 0.3068 -0.3290 22909TIP3 H125301 2.663 9.910 12.740 1.1117 1.4018 -4.3041 22909TIP3 H225302 2.699 9.763 12.747 0.6042 1.3352 0.3832 22910TIP3 OH225303 5.546 4.825 1.172 -0.3020 -0.4206 0.2483 22910TIP3 H125304 5.503 4.797 1.253 0.1056 -0.0437 0.5955 22910TIP3 H225305 5.489 4.792 1.102 -2.0091 1.3273 0.7109 22911TIP3 OH225306 5.278 8.332 12.674 0.4610 0.4938 0.2140 22911TIP3 H125307 5.324 8.387 12.738 1.8703 1.7050 -1.7200 22911TIP3 H225308 5.251 8.394 12.606 -0.7109 -0.7924 -0.5221 22912TIP3 OH225309 5.045 8.884 8.927 0.0603 -0.1914 -0.2940 22912TIP3 H125310 5.125 8.848 8.966 -0.0934 -1.6110 -1.2049 22912TIP3 H225311 5.076 8.945 8.860 0.4274 -1.2951 -1.1628 22913TIP3 OH225312 6.419 2.045 2.240 -0.4184 0.0339 0.5912 22913TIP3 H125313 6.389 1.962 2.205 -2.7898 0.8580 0.5366 22913TIP3 H225314 6.464 2.088 2.167 -1.5784 -0.0718 -0.2113 22914TIP3 OH225315 5.117 0.736 9.170 0.4893 0.4661 -0.1441 22914TIP3 H125316 5.024 0.756 9.182 0.5963 0.2973 1.1806 22914TIP3 H225317 5.145 0.792 9.098 -0.6238 0.5773 -0.4968 22915TIP3 OH225318 0.706 9.186 0.896 -0.6995 -0.2713 0.2275 22915TIP3 H125319 0.784 9.172 0.841 -2.2160 -0.5618 -2.0049 22915TIP3 H225320 0.739 9.226 0.976 1.4237 2.8381 -1.9714 22916TIP3 OH225321 5.825 8.157 3.801 -0.3796 -0.2330 0.2595 22916TIP3 H125322 5.793 8.199 3.721 -0.6161 -1.8794 -0.5326 22916TIP3 H225323 5.751 8.161 3.861 -0.7425 -0.4408 -0.1691 22917TIP3 OH225324 4.091 10.216 2.323 -0.0930 -0.4573 -0.5201 22917TIP3 H125325 4.046 10.300 2.316 0.5431 -0.2047 -2.0114 22917TIP3 H225326 4.176 10.232 2.283 0.3746 -1.5940 -0.0137 22918TIP3 OH225327 1.990 3.534 0.906 0.1370 0.4355 0.1715 22918TIP3 H125328 1.931 3.462 0.927 1.8789 -1.0183 0.3123 22918TIP3 H225329 2.034 3.555 0.989 0.6741 0.6758 -0.1607 22919TIP3 OH225330 7.237 11.328 3.558 -0.2885 -0.4641 -0.6781 22919TIP3 H125331 7.310 11.269 3.577 1.0319 1.2847 -0.0097 22919TIP3 H225332 7.269 11.384 3.487 -1.0138 0.2643 -0.4459 22920TIP3 OH225333 3.689 2.785 12.437 0.5343 0.6137 0.5842 22920TIP3 H125334 3.729 2.786 12.523 1.1043 1.4448 0.3162 22920TIP3 H225335 3.705 2.872 12.401 2.0107 -0.2958 -1.1292 22921TIP3 OH225336 3.832 6.052 2.655 -0.1961 0.2415 -0.5053 22921TIP3 H125337 3.756 5.995 2.671 -0.7177 1.4805 1.8680 22921TIP3 H225338 3.866 6.023 2.571 -1.4187 -2.4547 -0.1725 22922TIP3 OH225339 5.543 0.828 12.854 0.7056 -0.2951 -0.5208 22922TIP3 H125340 5.530 0.802 12.763 0.7233 -0.1185 -0.5726 22922TIP3 H225341 5.454 0.832 12.891 0.5918 0.9731 -0.8911 22923TIP3 OH225342 1.558 8.009 1.222 -0.4766 -0.6638 0.0456 22923TIP3 H125343 1.603 7.975 1.299 -2.2155 -0.4652 1.2021 22923TIP3 H225344 1.571 8.104 1.227 -2.1080 -0.4679 1.1486 22924TIP3 OH225345 1.872 7.832 11.427 -0.3536 -0.8351 0.3288 22924TIP3 H125346 1.962 7.864 11.442 -0.0437 -1.4569 -0.1581 22924TIP3 H225347 1.863 7.757 11.486 -0.7906 -0.3651 0.8647 22925TIP3 OH225348 1.404 5.491 5.192 1.0199 0.3007 -0.0346 22925TIP3 H125349 1.361 5.448 5.117 0.2538 2.0484 -0.6419 22925TIP3 H225350 1.465 5.425 5.224 1.7272 -0.3728 -2.4932 22926TIP3 OH225351 3.432 8.123 11.626 0.1182 -0.5375 -0.1314 22926TIP3 H125352 3.338 8.138 11.632 0.0753 -1.1239 0.9601 22926TIP3 H225353 3.446 8.092 11.537 -0.3251 2.0399 -1.2024 22927TIP3 OH225354 4.729 9.542 1.040 -0.2776 -0.2911 0.2941 22927TIP3 H125355 4.815 9.501 1.049 -0.0666 0.4613 2.4546 22927TIP3 H225356 4.674 9.474 1.002 1.5381 -0.3241 -2.5851 22928TIP3 OH225357 2.709 10.598 3.436 0.2047 -0.4698 1.0983 22928TIP3 H125358 2.779 10.547 3.477 0.7810 -0.4685 0.1434 22928TIP3 H225359 2.709 10.681 3.484 1.7568 0.0421 0.2679 22929TIP3 OH225360 4.161 5.376 5.206 -0.5577 -0.1398 -0.5518 22929TIP3 H125361 4.126 5.329 5.281 -0.3372 -0.3695 -0.5936 22929TIP3 H225362 4.185 5.462 5.241 3.8667 -1.6263 0.8073 22930TIP3 OH225363 8.798 3.660 12.298 0.5809 -0.2556 -0.1562 22930TIP3 H125364 8.753 3.715 12.233 0.6849 -0.6810 -0.5868 22930TIP3 H225365 8.761 3.573 12.285 0.6874 -0.3667 0.2804 22931TIP3 OH225366 8.300 5.622 1.865 -0.2277 -0.0843 -0.0701 22931TIP3 H125367 8.314 5.557 1.933 0.7189 -0.0440 -0.2097 22931TIP3 H225368 8.376 5.680 1.871 -0.3987 0.2301 -0.8037 22932TIP3 OH225369 0.684 11.152 10.801 -0.1814 -0.4772 -0.3250 22932TIP3 H125370 0.699 11.207 10.877 1.1338 -1.1473 -0.0840 22932TIP3 H225371 0.680 11.213 10.727 -1.2444 0.1489 0.2188 22933TIP3 OH225372 8.296 10.331 11.963 0.1029 0.2536 0.9784 22933TIP3 H125373 8.279 10.294 12.050 -1.6285 0.6249 0.8347 22933TIP3 H225374 8.381 10.295 11.938 -0.1363 -1.1919 2.1104 22934TIP3 OH225375 1.548 6.119 3.961 -0.4385 0.7531 0.7845 22934TIP3 H125376 1.490 6.045 3.976 0.3927 0.0421 0.5803 22934TIP3 H225377 1.557 6.124 3.866 -0.2953 0.9674 0.8072 22935TIP3 OH225378 0.614 1.922 2.594 -0.4445 -0.6966 0.2845 22935TIP3 H125379 0.568 1.908 2.676 0.7857 -2.7631 0.6880 22935TIP3 H225380 0.680 1.852 2.591 1.0923 0.7321 -1.3571 22936TIP3 OH225381 0.720 11.178 13.003 0.2015 -0.2409 0.0324 22936TIP3 H125382 0.796 11.150 12.952 -0.7479 -0.8162 -1.1303 22936TIP3 H225383 0.730 11.134 13.088 1.3621 0.0251 0.0482 22937TIP3 OH225384 0.415 8.495 3.639 -1.0454 -0.1584 0.1934 22937TIP3 H125385 0.475 8.535 3.702 -0.4525 -0.8638 0.0967 22937TIP3 H225386 0.328 8.511 3.675 -0.7173 -0.5674 1.2188 22938TIP3 OH225387 1.546 7.185 9.728 -0.4851 0.3905 -0.1426 22938TIP3 H125388 1.640 7.180 9.710 -0.5410 -0.6273 -0.1781 22938TIP3 H225389 1.508 7.114 9.676 -1.2666 0.7580 -0.0769 22939TIP3 OH225390 10.849 0.987 9.025 -0.4233 -0.8933 0.5389 22939TIP3 H125391 10.824 1.048 8.955 -2.1127 -1.8157 0.2708 22939TIP3 H225392 10.789 0.913 9.014 -0.1619 -1.4364 2.4590 22940TIP3 OH225393 7.272 9.001 3.572 -0.3094 -0.2246 0.5516 22940TIP3 H125394 7.301 8.958 3.491 0.6226 0.8615 0.2754 22940TIP3 H225395 7.178 8.985 3.575 -0.1776 -1.2514 -0.1478 22941TIP3 OH225396 3.678 10.210 4.048 -0.3934 -0.1859 0.1135 22941TIP3 H125397 3.685 10.120 4.080 0.0376 -1.2466 -2.6693 22941TIP3 H225398 3.597 10.211 3.997 0.4334 0.5191 -1.2310 22942TIP3 OH225399 5.920 9.525 3.957 0.1338 -0.5382 -0.7736 22942TIP3 H125400 5.947 9.616 3.965 -0.0054 -0.6445 1.1700 22942TIP3 H225401 5.974 9.490 3.886 2.5509 0.2048 0.5994 22943TIP3 OH225402 6.134 7.458 8.429 -0.1221 0.5739 0.4023 22943TIP3 H125403 6.047 7.424 8.408 -0.6374 -0.6598 3.8426 22943TIP3 H225404 6.190 7.427 8.357 -2.4106 1.2358 -1.7919 22944TIP3 OH225405 8.441 9.793 2.932 -0.2683 0.6802 -0.4945 22944TIP3 H125406 8.429 9.777 2.838 -0.3089 -1.0742 -0.2209 22944TIP3 H225407 8.513 9.736 2.957 -0.2112 1.1873 0.5318 22945TIP3 OH225408 11.302 2.754 1.417 -0.6840 -0.9200 -0.8548 22945TIP3 H125409 11.284 2.801 1.498 -0.8188 -1.1921 -0.7266 22945TIP3 H225410 11.389 2.784 1.391 -1.1282 0.0805 -1.2504 22946TIP3 OH225411 9.817 10.231 1.610 -0.1947 0.2228 -1.0582 22946TIP3 H125412 9.880 10.207 1.543 -0.7150 3.1575 -2.7643 22946TIP3 H225413 9.733 10.233 1.564 -1.0519 -0.4394 0.4032 22947TIP3 OH225414 10.540 10.336 13.219 0.0853 -0.7564 -0.5709 22947TIP3 H125415 10.632 10.363 13.218 -0.3247 0.9239 1.7729 22947TIP3 H225416 10.492 10.413 13.191 -0.8358 -0.2022 2.2742 22948TIP3 OH225417 2.210 3.772 2.489 0.2966 0.4130 0.7358 22948TIP3 H125418 2.133 3.827 2.470 -0.1676 -0.2384 0.7114 22948TIP3 H225419 2.217 3.714 2.413 0.3552 -0.0393 1.0828 22949TIP3 OH225420 3.736 9.616 4.269 -0.4444 0.3021 0.6951 22949TIP3 H125421 3.704 9.607 4.179 -0.1329 1.5743 0.4373 22949TIP3 H225422 3.671 9.672 4.312 1.0840 2.5185 0.2906 22950TIP3 OH225423 11.419 9.946 3.549 -0.0962 -0.5077 0.3327 22950TIP3 H125424 11.333 9.947 3.590 1.1908 -0.8899 3.3773 22950TIP3 H225425 11.422 10.025 3.496 -2.3368 -0.5729 0.0457 22951TIP3 OH225426 0.827 4.176 11.373 -0.5466 -0.3302 -0.0295 22951TIP3 H125427 0.807 4.268 11.356 0.4166 0.0074 0.5338 22951TIP3 H225428 0.826 4.134 11.287 -0.8723 0.2361 -0.3053 22952TIP3 OH225429 0.017 11.004 10.272 -0.7869 -0.1144 -0.0636 22952TIP3 H125430 0.061 10.978 10.191 0.4020 -1.0858 0.8564 22952TIP3 H225431 -0.028 11.086 10.250 -1.8043 -1.1654 -2.1202 22953TIP3 OH225432 3.498 7.286 4.868 0.4160 0.0348 -0.2487 22953TIP3 H125433 3.573 7.275 4.926 0.4552 -0.3985 -0.3803 22953TIP3 H225434 3.470 7.377 4.882 1.2590 0.3526 -0.5582 22954TIP3 OH225435 6.957 8.670 3.397 -0.3160 -0.4898 -0.6114 22954TIP3 H125436 6.912 8.754 3.403 -0.4125 -0.4376 -1.7003 22954TIP3 H225437 6.929 8.620 3.473 -0.2058 0.4907 0.0829 22955TIP3 OH225438 5.716 0.183 10.809 0.5141 -0.0980 -0.8855 22955TIP3 H125439 5.640 0.158 10.756 -0.3335 -0.3530 0.4094 22955TIP3 H225440 5.789 0.187 10.746 -0.3182 -1.0284 -1.9521 22956TIP3 OH225441 5.835 4.693 3.508 0.0853 0.0337 0.8068 22956TIP3 H125442 5.775 4.648 3.567 -1.5123 -0.5766 -1.1662 22956TIP3 H225443 5.922 4.678 3.546 -0.7160 -1.6920 2.1086 22957TIP3 OH225444 4.982 10.613 0.683 -0.4586 0.4991 -0.0824 22957TIP3 H125445 5.070 10.649 0.673 -0.0392 -0.3736 0.3232 22957TIP3 H225446 4.930 10.659 0.618 0.3301 0.9131 -0.4431 22958TIP3 OH225447 3.243 6.603 0.311 0.2199 0.3723 -0.0454 22958TIP3 H125448 3.288 6.655 0.378 -1.2191 1.9755 -0.2537 22958TIP3 H225449 3.151 6.608 0.336 -0.1883 -0.1567 -1.3965 22959TIP3 OH225450 5.695 0.767 9.847 -0.0590 0.5958 0.0862 22959TIP3 H125451 5.678 0.681 9.885 -0.0159 -0.3321 -1.8565 22959TIP3 H225452 5.611 0.813 9.854 0.1662 0.7966 1.9911 22960TIP3 OH225453 10.715 9.052 0.450 1.1073 0.1388 -0.6202 22960TIP3 H125454 10.746 8.963 0.468 -1.2710 -0.5109 0.5777 22960TIP3 H225455 10.752 9.073 0.364 2.7333 -1.4952 -0.3862 22961TIP3 OH225456 4.467 11.018 11.429 -0.3815 -0.5882 -0.7517 22961TIP3 H125457 4.471 11.080 11.356 -1.4942 -1.4865 -1.6041 22961TIP3 H225458 4.374 10.998 11.438 -1.0969 2.9882 3.9555 22962TIP3 OH225459 8.046 2.235 3.327 -0.0277 0.0537 0.7395 22962TIP3 H125460 8.012 2.324 3.325 -0.7107 -0.1982 -0.6696 22962TIP3 H225461 8.141 2.245 3.326 -0.0725 0.8032 -1.3328 22963TIP3 OH225462 1.276 9.391 9.674 -0.6414 -0.2288 -0.1277 22963TIP3 H125463 1.255 9.370 9.765 0.9007 0.3823 0.4055 22963TIP3 H225464 1.337 9.322 9.647 1.5990 1.3870 0.4713 22964TIP3 OH225465 1.273 0.234 0.577 0.4445 -0.1167 -0.1672 22964TIP3 H125466 1.266 0.323 0.540 1.7826 0.0668 -0.0145 22964TIP3 H225467 1.270 0.176 0.501 -0.9192 0.0140 -0.2352 22965TIP3 OH225468 5.795 2.346 10.234 -0.1272 -1.0952 0.1466 22965TIP3 H125469 5.811 2.351 10.329 -0.3907 -0.9297 0.1853 22965TIP3 H225470 5.754 2.430 10.213 -0.1081 -1.1508 -0.1063 22966TIP3 OH225471 11.183 10.364 1.151 -0.2039 0.1831 -0.8112 22966TIP3 H125472 11.252 10.336 1.092 -1.0229 -0.9667 -1.2742 22966TIP3 H225473 11.178 10.293 1.216 -1.2027 0.0310 -1.0314 22967TIP3 OH225474 1.924 6.417 9.230 0.5927 0.1249 -0.2668 22967TIP3 H125475 1.924 6.411 9.134 -1.1319 2.1252 -0.4530 22967TIP3 H225476 1.834 6.397 9.255 1.0171 -0.3495 0.9658 22968TIP3 OH225477 8.464 6.845 13.086 0.0301 -0.2966 0.3124 22968TIP3 H125478 8.372 6.838 13.113 -0.2348 0.2559 -0.3873 22968TIP3 H225479 8.508 6.882 13.162 -0.4040 -0.1926 0.5215 22969TIP3 OH225480 8.380 1.042 10.029 0.2250 0.3107 0.0878 22969TIP3 H125481 8.395 1.135 10.048 2.7346 -0.1148 0.6338 22969TIP3 H225482 8.435 0.995 10.093 -0.9557 -1.5574 -0.1919 22970TIP3 OH225483 6.126 6.312 1.859 -0.1030 -0.7418 0.3356 22970TIP3 H125484 6.179 6.338 1.934 -0.0650 -2.9111 1.1365 22970TIP3 H225485 6.038 6.297 1.895 -0.4008 -0.5432 -0.2998 22971TIP3 OH225486 2.804 10.853 1.542 0.1648 0.9576 0.6839 22971TIP3 H125487 2.855 10.933 1.553 2.0997 -0.0809 -0.2117 22971TIP3 H225488 2.714 10.884 1.529 0.8908 2.9978 0.1097 22972TIP3 OH225489 11.501 8.183 2.943 -0.3155 0.4034 0.2158 22972TIP3 H125490 11.575 8.125 2.961 -0.1126 0.6380 0.1344 22972TIP3 H225491 11.424 8.127 2.956 -0.1708 0.4629 1.4760 22973TIP3 OH225492 6.276 7.126 13.386 -0.2268 0.4132 0.0126 22973TIP3 H125493 6.213 7.054 13.391 0.2845 -0.1006 -0.8083 22973TIP3 H225494 6.353 7.094 13.433 -0.4814 0.9512 0.8118 22974TIP3 OH225495 6.556 3.969 2.487 0.1767 0.0716 0.6424 22974TIP3 H125496 6.589 4.013 2.409 -1.7437 0.3939 -0.0499 22974TIP3 H225497 6.590 4.021 2.560 0.1061 1.1479 -0.0655 22975TIP3 OH225498 9.071 7.969 9.873 0.0814 -0.4355 -0.3396 22975TIP3 H125499 9.135 7.987 9.942 0.4313 -0.5952 -0.6167 22975TIP3 H225500 8.986 7.985 9.914 0.3292 1.4296 -0.4338 22976TIP3 OH225501 4.004 0.806 10.791 -0.9927 0.3073 -0.6041 22976TIP3 H125502 4.090 0.834 10.822 -1.4490 3.1261 -1.5995 22976TIP3 H225503 4.018 0.718 10.757 0.8475 -0.4036 1.7233 22977TIP3 OH225504 7.191 5.293 3.536 -0.1898 -0.1934 -0.2931 22977TIP3 H125505 7.213 5.383 3.512 -0.9202 0.5560 1.6207 22977TIP3 H225506 7.114 5.272 3.483 -1.3789 1.1659 0.8062 22978TIP3 OH225507 5.724 8.892 4.378 -0.2192 0.3078 -0.6758 22978TIP3 H125508 5.812 8.890 4.342 0.8109 1.5525 1.6151 22978TIP3 H225509 5.697 8.983 4.372 -1.6953 -0.1628 -1.9952 22979TIP3 OH225510 5.500 1.622 0.482 -0.2587 -0.4098 0.1120 22979TIP3 H125511 5.547 1.553 0.436 0.3372 0.4673 -0.6214 22979TIP3 H225512 5.462 1.677 0.412 -0.7731 -0.0229 0.6756 22980TIP3 OH225513 8.698 4.481 11.769 0.1687 -0.1921 -0.4240 22980TIP3 H125514 8.665 4.569 11.786 -0.4644 -0.4414 -0.3165 22980TIP3 H225515 8.787 4.481 11.806 -0.4832 -0.1436 1.2503 22981TIP3 OH225516 9.108 2.153 2.950 -0.1876 -0.6836 0.1849 22981TIP3 H125517 9.142 2.064 2.945 0.1682 -0.6266 1.2286 22981TIP3 H225518 9.107 2.185 2.860 0.6697 -1.3788 -0.0751 22982TIP3 OH225519 2.909 6.852 11.439 -0.4691 -0.5276 0.3524 22982TIP3 H125520 2.859 6.785 11.486 0.1116 -1.7285 -0.6942 22982TIP3 H225521 2.865 6.860 11.355 -0.0180 -0.2083 0.1422 22983TIP3 OH225522 10.775 8.166 1.264 0.1393 -0.5378 0.1553 22983TIP3 H125523 10.843 8.099 1.261 0.0979 -0.5574 -0.7931 22983TIP3 H225524 10.819 8.244 1.295 0.2910 -0.8913 0.8390 22984TIP3 OH225525 1.980 1.476 2.565 -0.1657 0.0732 -0.1221 22984TIP3 H125526 1.985 1.513 2.653 -0.4234 -0.5183 0.1458 22984TIP3 H225527 2.059 1.507 2.521 0.8537 -1.0154 0.8738 22985TIP3 OH225528 8.505 2.088 11.159 -0.0937 0.0650 -0.5211 22985TIP3 H125529 8.590 2.049 11.139 -0.9884 -2.7209 0.5439 22985TIP3 H225530 8.459 2.088 11.075 0.8484 1.4021 -1.0621 22986TIP3 OH225531 8.951 6.443 1.551 -0.0209 0.1397 -0.3769 22986TIP3 H125532 8.865 6.461 1.513 -0.2660 0.6687 0.3904 22986TIP3 H225533 8.949 6.489 1.635 0.8447 -0.2278 -0.1507 22987TIP3 OH225534 10.578 7.260 1.084 0.1776 0.2946 -0.1130 22987TIP3 H125535 10.512 7.197 1.114 -0.3291 0.6447 -0.4672 22987TIP3 H225536 10.574 7.331 1.147 0.7697 -0.0334 0.3027 22988TIP3 OH225537 5.602 7.350 11.531 0.5487 -0.2229 -0.0416 22988TIP3 H125538 5.526 7.313 11.576 0.7849 -2.8657 -1.6067 22988TIP3 H225539 5.566 7.390 11.452 0.6092 0.3423 0.2102 22989TIP3 OH225540 5.444 8.520 1.236 0.1505 -0.1361 -0.1223 22989TIP3 H125541 5.457 8.434 1.275 -1.2022 -0.4951 -0.4100 22989TIP3 H225542 5.403 8.572 1.305 1.6369 0.5328 0.2999 22990TIP3 OH225543 8.941 8.202 2.494 0.1126 0.5494 0.0904 22990TIP3 H125544 8.982 8.250 2.422 0.7228 -0.0544 0.0179 22990TIP3 H225545 8.862 8.252 2.515 -1.6574 -0.7446 -2.8625 22991TIP3 OH225546 11.252 8.169 8.742 0.5207 0.4635 0.3634 22991TIP3 H125547 11.182 8.171 8.677 0.6280 -2.7409 -0.0216 22991TIP3 H225548 11.212 8.206 8.821 -1.9916 -1.9583 0.3975 22992TIP3 OH225549 2.907 8.590 4.110 0.5481 -0.4958 0.3659 22992TIP3 H125550 2.991 8.593 4.065 -0.1904 -0.6569 -1.0827 22992TIP3 H225551 2.897 8.676 4.149 0.8501 -0.0778 -0.4651 22993TIP3 OH225552 9.187 9.197 1.323 -0.1425 0.1722 0.5686 22993TIP3 H125553 9.182 9.228 1.233 0.5684 0.3993 0.6049 22993TIP3 H225554 9.279 9.173 1.336 -0.4332 -0.8408 0.9096 22994TIP3 OH225555 8.703 10.062 12.533 0.1556 -0.2014 -0.5552 22994TIP3 H125556 8.684 10.110 12.613 0.1249 0.2350 -0.8176 22994TIP3 H225557 8.786 10.098 12.501 0.7168 -1.1140 -0.1652 22995TIP3 OH225558 0.712 9.802 8.679 -0.0752 0.1647 0.4483 22995TIP3 H125559 0.651 9.801 8.753 0.0135 -1.0822 0.5317 22995TIP3 H225560 0.763 9.722 8.689 -1.3849 -1.1218 -2.0037 22996TIP3 OH225561 4.486 0.726 1.808 0.3132 0.3578 0.1249 22996TIP3 H125562 4.473 0.762 1.895 -0.5088 -0.7760 0.4863 22996TIP3 H225563 4.571 0.682 1.812 0.9761 1.5624 -0.1050 22997TIP3 OH225564 4.515 2.503 11.958 0.3029 0.4618 -0.3438 22997TIP3 H125565 4.549 2.417 11.935 -1.3538 -0.0642 -0.9478 22997TIP3 H225566 4.505 2.548 11.874 -0.7996 0.4739 -0.2153 22998TIP3 OH225567 0.717 5.015 12.395 -0.2467 -0.3828 0.0857 22998TIP3 H125568 0.765 5.075 12.338 0.2932 -1.3089 -0.4529 22998TIP3 H225569 0.690 4.943 12.338 1.2134 -1.8482 1.1489 22999TIP3 OH225570 1.684 9.825 3.108 -0.0553 -0.0025 0.2977 22999TIP3 H125571 1.650 9.739 3.132 -1.7468 0.3202 -0.6946 22999TIP3 H225572 1.692 9.872 3.191 0.2630 -0.9057 0.7852 23000TIP3 OH225573 2.691 1.298 5.036 0.6387 0.0662 0.4857 23000TIP3 H125574 2.627 1.295 5.108 0.7318 1.3444 0.6457 23000TIP3 H225575 2.735 1.382 5.047 1.4076 -0.2014 -0.4409 23001TIP3 OH225576 10.685 5.867 1.490 0.3018 -0.1184 0.6611 23001TIP3 H125577 10.666 5.959 1.507 0.1755 -0.0505 0.1611 23001TIP3 H225578 10.772 5.853 1.527 0.9038 0.5566 -0.4590 23002TIP3 OH225579 4.761 10.338 11.259 0.0769 0.4532 0.0213 23002TIP3 H125580 4.764 10.286 11.179 -1.4330 -0.7793 0.7193 23002TIP3 H225581 4.772 10.428 11.230 1.6108 -0.1273 -1.3361 23003TIP3 OH225582 3.724 1.529 11.458 0.0039 0.2592 -0.3154 23003TIP3 H125583 3.708 1.435 11.448 -1.3241 0.6669 -3.1500 23003TIP3 H225584 3.653 1.570 11.409 0.6020 2.7614 0.7838 23004TIP3 OH225585 5.415 7.901 4.406 -0.7415 -0.3028 0.3013 23004TIP3 H125586 5.414 7.829 4.343 -1.3646 -0.6637 0.7063 23004TIP3 H225587 5.326 7.904 4.440 -0.0255 -1.2234 2.3981 23005TIP3 OH225588 10.544 2.477 9.911 0.1319 0.2894 -0.4209 23005TIP3 H125589 10.579 2.564 9.890 -0.0738 0.5040 0.1337 23005TIP3 H225590 10.488 2.490 9.986 0.1808 -0.3453 -0.2651 23006TIP3 OH225591 8.009 7.460 1.235 -0.7673 0.2196 0.0473 23006TIP3 H125592 7.942 7.520 1.269 -0.9560 0.5024 -0.8128 23006TIP3 H225593 7.976 7.432 1.150 0.3162 0.5407 -0.4910 23007TIP3 OH225594 5.103 5.343 11.006 0.4312 -0.0322 0.4428 23007TIP3 H125595 5.037 5.277 11.025 -0.0770 -0.0703 -1.3204 23007TIP3 H225596 5.093 5.408 11.076 -3.6183 1.5729 -1.3310 23008TIP3 OH225597 6.913 3.650 2.359 -0.2058 -0.2140 0.0062 23008TIP3 H125598 6.985 3.670 2.299 0.8638 0.5821 1.4671 23008TIP3 H225599 6.926 3.711 2.432 -0.9583 -1.6689 1.4152 23009TIP3 OH225600 8.155 6.425 11.159 -0.0866 -0.0889 0.3600 23009TIP3 H125601 8.218 6.394 11.094 -0.7343 -1.3431 0.3098 23009TIP3 H225602 8.204 6.424 11.242 0.2664 -0.0307 0.1533 23010TIP3 OH225603 0.705 6.790 3.304 -0.1805 0.2932 -0.2402 23010TIP3 H125604 0.624 6.739 3.311 -0.5320 0.4778 -2.4127 23010TIP3 H225605 0.774 6.726 3.320 -0.6814 -0.4850 -1.0817 23011TIP3 OH225606 5.720 8.516 10.063 0.5686 0.0543 0.5351 23011TIP3 H125607 5.680 8.526 10.150 2.4273 0.5325 1.3824 23011TIP3 H225608 5.733 8.421 10.054 0.1083 -0.0211 0.6602 23012TIP3 OH225609 1.736 6.956 3.017 0.2440 -0.0996 0.0862 23012TIP3 H125610 1.715 7.040 2.975 -3.1276 -1.1519 -0.6377 23012TIP3 H225611 1.754 6.897 2.943 -0.0785 -0.6313 0.4311 23013TIP3 OH225612 11.099 8.822 11.527 -0.5696 -0.0651 -0.4255 23013TIP3 H125613 11.101 8.914 11.554 0.0291 -0.0945 -0.3619 23013TIP3 H225614 11.126 8.823 11.435 -0.8381 -0.1528 -0.5077 23014TIP3 OH225615 6.068 4.718 0.201 -0.5100 0.0637 0.0130 23014TIP3 H125616 6.164 4.725 0.195 -0.4466 -1.0167 -0.3734 23014TIP3 H225617 6.048 4.630 0.171 -1.7509 0.7300 -1.2297 23015TIP3 OH225618 1.137 8.569 13.593 0.7140 0.7321 -0.0731 23015TIP3 H125619 1.128 8.480 13.559 -2.0826 -0.0089 2.1782 23015TIP3 H225620 1.109 8.625 13.521 0.2393 -0.3802 -0.7816 23016TIP3 OH225621 8.611 5.965 0.474 -0.5516 0.6129 1.0690 23016TIP3 H125622 8.659 5.910 0.413 -1.4466 0.2738 0.6494 23016TIP3 H225623 8.534 5.913 0.498 -1.0309 1.3792 1.2364 23017TIP3 OH225624 5.217 7.878 2.702 0.2686 -0.4829 0.4274 23017TIP3 H125625 5.259 7.934 2.637 0.9815 -0.0070 1.2614 23017TIP3 H225626 5.124 7.879 2.679 0.5274 -0.4709 -0.6680 23018TIP3 OH225627 4.516 7.716 10.638 -0.2489 -0.1894 0.1288 23018TIP3 H125628 4.453 7.735 10.568 0.2481 -0.5548 -0.4278 23018TIP3 H225629 4.601 7.740 10.602 -0.1130 0.8825 1.1016 23019TIP3 OH225630 4.181 9.574 2.017 0.4175 0.4145 -0.2066 23019TIP3 H125631 4.154 9.650 1.965 -1.3683 0.6515 1.0020 23019TIP3 H225632 4.162 9.598 2.107 0.8721 -1.0463 0.3041 23020TIP3 OH225633 11.584 7.065 10.816 -0.4926 -0.0468 0.1937 23020TIP3 H125634 11.666 7.058 10.865 -0.7047 -2.2343 0.3113 23020TIP3 H225635 11.607 7.113 10.737 0.7609 -0.1240 0.4931 23021TIP3 OH225636 0.631 2.828 3.039 0.2096 -0.1425 -0.0695 23021TIP3 H125637 0.693 2.766 3.001 1.9816 1.2077 0.4688 23021TIP3 H225638 0.554 2.775 3.061 1.2061 -1.9092 -0.6433 23022TIP3 OH225639 4.179 6.147 13.120 -0.4393 -0.2470 -0.4404 23022TIP3 H125640 4.158 6.115 13.032 0.9180 -1.0999 -0.4777 23022TIP3 H225641 4.095 6.146 13.166 -0.7659 -2.2871 -0.9614 23023TIP3 OH225642 11.099 11.248 12.584 -0.3388 -0.2775 0.6548 23023TIP3 H125643 11.184 11.214 12.554 -0.7406 -0.0405 -0.8404 23023TIP3 H225644 11.078 11.195 12.661 0.8774 -0.7541 0.6848 23024TIP3 OH225645 3.725 1.173 11.880 0.2842 0.4016 1.1752 23024TIP3 H125646 3.775 1.092 11.874 0.2411 0.4591 -1.1601 23024TIP3 H225647 3.760 1.219 11.956 0.1936 -1.8374 2.6536 23025TIP3 OH225648 2.468 0.007 4.603 0.3401 0.9522 -0.2561 23025TIP3 H125649 2.395 -0.014 4.545 0.9565 -1.3056 -0.3257 23025TIP3 H225650 2.449 0.096 4.634 -1.4519 1.1470 -1.6935 23026TIP3 OH225651 0.828 2.539 13.510 -0.2848 0.4763 -0.4376 23026TIP3 H125652 0.911 2.562 13.470 -0.4571 0.1622 -0.9769 23026TIP3 H225653 0.852 2.500 13.594 0.1773 -0.6674 -1.0786 23027TIP3 OH225654 8.999 1.293 2.483 0.0903 0.0134 0.0040 23027TIP3 H125655 9.051 1.321 2.407 -0.0801 -0.4448 -0.2855 23027TIP3 H225656 8.935 1.232 2.447 1.7583 -2.4430 0.8855 23028TIP3 OH225657 5.906 6.092 10.580 -0.5413 0.2782 -0.1491 23028TIP3 H125658 5.918 6.100 10.674 -0.1556 0.4918 -0.2106 23028TIP3 H225659 5.900 6.183 10.549 0.4573 0.2589 -0.4539 23029TIP3 OH225660 8.065 10.507 3.127 0.1345 -0.1239 0.1947 23029TIP3 H125661 8.074 10.414 3.106 2.4355 -0.0596 0.6556 23029TIP3 H225662 7.998 10.510 3.195 0.0683 -1.4532 0.2147 23030TIP3 OH225663 6.264 0.736 1.393 -0.2152 0.1649 0.4544 23030TIP3 H125664 6.220 0.773 1.317 -0.9991 -1.4186 0.1028 23030TIP3 H225665 6.199 0.739 1.463 -0.1800 -0.2628 0.5069 23031TIP3 OH225666 4.077 3.811 2.699 -0.4944 0.5094 0.1500 23031TIP3 H125667 3.982 3.805 2.691 -0.4812 -0.0038 0.3614 23031TIP3 H225668 4.107 3.721 2.704 -0.0538 0.6800 0.7258 23032TIP3 OH225669 9.464 7.144 3.104 0.5382 0.0518 0.3059 23032TIP3 H125670 9.401 7.193 3.156 0.2164 0.4210 -0.4205 23032TIP3 H225671 9.536 7.124 3.165 0.3560 0.8224 0.7812 23033TIP3 OH225672 10.041 2.669 1.486 -0.5705 -0.4023 0.0754 23033TIP3 H125673 10.027 2.588 1.535 0.3188 -0.9487 -0.5353 23033TIP3 H225674 10.071 2.640 1.400 -1.0696 0.5666 -0.4381 23034TIP3 OH225675 11.608 7.078 2.335 -0.2630 0.2261 0.2261 23034TIP3 H125676 11.539 7.140 2.357 0.4343 0.4166 2.1268 23034TIP3 H225677 11.670 7.128 2.282 -0.8868 0.4579 -0.2877 23035TIP3 OH225678 6.064 9.227 3.466 -0.0868 0.0051 -0.1578 23035TIP3 H125679 6.139 9.215 3.408 -1.2612 1.0513 -1.9828 23035TIP3 H225680 6.072 9.155 3.529 0.6648 -1.8943 -2.2568 23036TIP3 OH225681 5.904 1.388 12.236 -0.5699 0.0480 -0.1931 23036TIP3 H125682 5.871 1.427 12.155 2.1873 2.3861 -0.3494 23036TIP3 H225683 5.966 1.321 12.207 0.3944 0.8627 -0.0647 23037TIP3 OH225684 5.524 3.427 3.143 0.6191 -0.3049 -0.2042 23037TIP3 H125685 5.430 3.418 3.156 0.5619 -1.0607 -1.1001 23037TIP3 H225686 5.535 3.516 3.109 0.1050 -0.6010 -1.1761 23038TIP3 OH225687 1.769 9.748 2.158 -0.1287 -0.4980 -0.0928 23038TIP3 H125688 1.683 9.758 2.117 1.0411 1.6427 -2.3377 23038TIP3 H225689 1.821 9.700 2.093 1.3188 1.4498 -0.4907 23039TIP3 OH225690 10.832 5.521 1.191 -0.4683 0.3689 0.7253 23039TIP3 H125691 10.916 5.553 1.158 -1.1344 0.8274 -0.5696 23039TIP3 H225692 10.835 5.426 1.176 -0.8615 0.5928 -0.9550 23040TIP3 OH225693 9.894 4.424 11.819 -0.1300 0.2388 -0.5105 23040TIP3 H125694 9.982 4.424 11.782 -0.4283 1.0521 -1.2761 23040TIP3 H225695 9.907 4.417 11.913 0.8527 2.0034 -0.4633 23041TIP3 OH225696 7.148 9.188 13.475 0.2752 -0.1107 -0.1209 23041TIP3 H125697 7.171 9.141 13.555 0.2932 0.3476 0.1469 23041TIP3 H225698 7.174 9.129 13.404 -1.5587 -1.4173 0.2127 23042TIP3 OH225699 0.961 11.169 11.768 -0.3151 0.0127 0.6061 23042TIP3 H125700 1.011 11.108 11.822 0.1102 -0.2487 -0.0799 23042TIP3 H225701 0.983 11.145 11.678 -1.4544 0.0813 0.2996 23043TIP3 OH225702 3.711 8.269 1.651 -0.0673 -0.5852 -0.4605 23043TIP3 H125703 3.746 8.187 1.617 0.3688 0.2308 -2.0807 23043TIP3 H225704 3.655 8.242 1.724 1.4719 -2.1535 0.2218 23044TIP3 OH225705 7.021 5.415 10.046 -0.0652 0.3266 0.3304 23044TIP3 H125706 7.082 5.478 10.009 1.9248 0.1571 3.0132 23044TIP3 H225707 7.045 5.332 10.005 1.2549 0.3540 0.9896 23045TIP3 OH225708 5.347 1.624 3.484 0.0266 -0.1825 0.0012 23045TIP3 H125709 5.318 1.695 3.541 0.4336 -0.0611 0.0591 23045TIP3 H225710 5.308 1.545 3.523 0.2370 -0.0926 0.4024 23046TIP3 OH225711 0.435 3.681 3.815 -0.2175 0.2117 0.0459 23046TIP3 H125712 0.389 3.763 3.835 0.5103 0.1567 2.1922 23046TIP3 H225713 0.528 3.704 3.819 -0.0048 -0.7111 0.7533 23047TIP3 OH225714 6.520 10.749 13.433 -0.0555 0.5957 -0.3086 23047TIP3 H125715 6.584 10.688 13.395 0.3591 1.2833 -0.7492 23047TIP3 H225716 6.538 10.832 13.389 -2.1304 0.5174 -1.4591 23048TIP3 OH225717 10.961 5.286 11.011 0.6013 -0.2667 0.2855 23048TIP3 H125718 11.046 5.255 10.980 1.0226 -1.3838 2.4258 23048TIP3 H225719 10.902 5.212 11.001 0.1867 0.0844 0.0609 23049TIP3 OH225720 5.583 8.702 11.284 -0.6112 -0.4896 -0.3928 23049TIP3 H125721 5.604 8.667 11.197 0.8773 -0.2011 -0.1847 23049TIP3 H225722 5.616 8.636 11.344 -0.6448 -0.1806 -0.0335 23050TIP3 OH225723 7.524 7.170 13.150 0.2112 0.1590 0.1923 23050TIP3 H125724 7.565 7.256 13.148 1.0013 -0.1693 1.2458 23050TIP3 H225725 7.594 7.110 13.174 -0.5640 -0.6220 0.5998 23051TIP3 OH225726 10.819 8.656 11.214 -0.0030 -0.1551 0.1313 23051TIP3 H125727 10.812 8.664 11.309 1.8337 1.5713 0.1780 23051TIP3 H225728 10.818 8.746 11.182 0.0093 -0.6911 -1.4360 23052TIP3 OH225729 6.708 9.134 3.527 0.5261 -0.0500 -0.5058 23052TIP3 H125730 6.751 9.174 3.603 0.9619 -1.2975 -0.0777 23052TIP3 H225731 6.774 9.139 3.457 1.5137 -2.1529 0.2080 23053TIP3 OH225732 9.097 8.814 1.709 -0.0806 -0.2289 -0.3797 23053TIP3 H125733 9.041 8.793 1.783 0.9673 -0.9303 0.2312 23053TIP3 H225734 9.131 8.901 1.729 -0.5930 0.0128 -0.5405 23054TIP3 OH225735 5.430 9.756 2.134 -0.5506 0.2060 -0.0085 23054TIP3 H125736 5.441 9.842 2.094 1.3394 -1.8103 -4.5597 23054TIP3 H225737 5.519 9.726 2.152 -1.1291 -1.0314 0.9440 23055TIP3 OH225738 5.954 10.762 10.727 -0.2401 -0.3704 0.0571 23055TIP3 H125739 5.866 10.754 10.763 -1.2202 1.1307 -1.8358 23055TIP3 H225740 5.979 10.671 10.707 -1.9752 -0.7291 -0.7165 23056TIP3 OH225741 7.125 10.667 1.826 -0.1816 -0.2523 0.6370 23056TIP3 H125742 7.173 10.729 1.772 -2.7337 2.8357 1.6501 23056TIP3 H225743 7.055 10.718 1.867 -3.1697 -3.9695 0.8067 23057TIP3 OH225744 10.016 6.475 2.530 -0.0679 0.5266 0.2147 23057TIP3 H125745 9.979 6.392 2.501 2.2117 -0.6388 0.4054 23057TIP3 H225746 9.967 6.542 2.482 1.5087 -1.1493 -4.2484 23058TIP3 OH225747 4.294 2.747 13.530 0.1345 0.1359 0.0255 23058TIP3 H125748 4.200 2.761 13.519 -0.0895 -0.8199 0.6023 23058TIP3 H225749 4.312 2.772 13.621 0.0576 -1.5011 0.5178 23059TIP3 OH225750 0.893 11.469 10.671 -0.3283 0.3565 0.1093 23059TIP3 H125751 0.908 11.442 10.580 -0.1935 -0.6659 0.4230 23059TIP3 H225752 0.821 11.414 10.701 -0.3376 0.6494 0.6380 23060TIP3 OH225753 10.383 9.161 3.499 0.2863 -0.2417 0.1319 23060TIP3 H125754 10.414 9.223 3.565 -1.2961 -0.8619 1.5101 23060TIP3 H225755 10.462 9.116 3.469 1.1403 0.6956 0.9249 23061TIP3 OH225756 6.695 7.663 2.872 0.1508 -0.6795 -0.1121 23061TIP3 H125757 6.674 7.736 2.930 0.7320 0.0843 -0.8332 23061TIP3 H225758 6.767 7.617 2.917 1.7166 0.8549 -0.9336 23062TIP3 OH225759 1.815 8.733 10.831 -0.0380 0.4608 0.0075 23062TIP3 H125760 1.842 8.821 10.857 0.2048 0.0226 1.3457 23062TIP3 H225761 1.723 8.727 10.859 -0.5201 0.7909 -1.4538 23063TIP3 OH225762 1.591 6.513 10.357 0.0984 -0.3581 0.4855 23063TIP3 H125763 1.675 6.539 10.320 0.3937 -0.6658 0.9262 23063TIP3 H225764 1.533 6.586 10.339 0.2874 -0.4256 -0.4022 23064TIP3 OH225765 9.815 5.528 10.067 0.4419 0.0065 0.0786 23064TIP3 H125766 9.805 5.440 10.104 -0.0562 1.1619 2.9279 23064TIP3 H225767 9.907 5.532 10.041 0.7408 -0.9895 0.9029 23065TIP3 OH225768 11.088 7.660 0.736 -0.2361 -0.2898 -0.1599 23065TIP3 H125769 11.100 7.618 0.821 0.3270 0.6187 0.2232 23065TIP3 H225770 10.995 7.680 0.732 -0.0562 0.8347 0.8165 23066TIP3 OH225771 7.364 6.817 11.126 0.4317 0.2493 -0.4717 23066TIP3 H125772 7.340 6.875 11.198 -0.3296 0.1895 -0.6574 23066TIP3 H225773 7.458 6.829 11.115 0.6517 -0.0965 0.8411 23067TIP3 OH225774 0.745 10.462 13.438 0.1266 0.1551 -0.0835 23067TIP3 H125775 0.721 10.525 13.506 0.6327 0.0482 0.2000 23067TIP3 H225776 0.726 10.507 13.356 0.6724 0.7604 0.1126 23068TIP3 OH225777 5.206 8.254 2.023 0.9923 -0.5240 -0.2831 23068TIP3 H125778 5.200 8.261 1.928 0.2167 -1.9927 -0.3652 23068TIP3 H225779 5.118 8.228 2.051 0.8338 1.2112 0.9914 23069TIP3 OH225780 2.972 0.337 2.611 0.3055 0.1386 0.1456 23069TIP3 H125781 3.002 0.249 2.585 0.4190 0.4488 -0.8058 23069TIP3 H225782 2.881 0.323 2.638 0.0181 -0.1319 -0.9041 23070TIP3 OH225783 5.369 4.967 4.788 -0.1609 0.1076 -0.0424 23070TIP3 H125784 5.304 4.896 4.790 -1.1477 0.9977 0.2637 23070TIP3 H225785 5.449 4.926 4.819 -0.1977 -1.3750 -1.6946 23071TIP3 OH225786 3.698 11.237 4.226 -0.1141 0.3362 0.4021 23071TIP3 H125787 3.749 11.209 4.302 1.0939 0.1275 -0.4501 23071TIP3 H225788 3.650 11.314 4.256 -0.4231 -0.3263 1.6434 23072TIP3 OH225789 11.228 9.160 10.851 0.7667 -0.7593 0.1443 23072TIP3 H125790 11.304 9.211 10.822 0.7015 -0.0431 1.1636 23072TIP3 H225791 11.266 9.083 10.894 0.9337 -0.3773 0.6997 23073TIP3 OH225792 8.402 4.360 12.731 -0.4316 0.9814 0.3852 23073TIP3 H125793 8.478 4.410 12.762 0.7142 0.5409 -1.5009 23073TIP3 H225794 8.341 4.427 12.699 0.1120 1.2802 -0.0487 23074TIP3 OH225795 1.421 7.853 12.589 -0.1770 -0.7282 0.4640 23074TIP3 H125796 1.445 7.765 12.559 0.9394 -1.9658 4.3753 23074TIP3 H225797 1.346 7.877 12.534 -0.0248 -3.7351 -1.3213 23075TIP3 OH225798 8.838 1.724 1.732 0.1661 0.0241 -0.2009 23075TIP3 H125799 8.868 1.807 1.767 -1.3156 1.0227 -1.1736 23075TIP3 H225800 8.825 1.739 1.638 0.8786 -1.6179 -0.6078 23076TIP3 OH225801 0.699 1.936 0.838 0.1188 0.0768 0.0516 23076TIP3 H125802 0.769 2.001 0.845 -0.2726 0.5513 -0.2954 23076TIP3 H225803 0.632 1.966 0.899 -0.6281 0.7539 -1.0522 23077TIP3 OH225804 8.266 8.821 12.391 -0.3754 0.5423 -0.0304 23077TIP3 H125805 8.281 8.889 12.457 -0.4420 0.1532 0.3893 23077TIP3 H225806 8.352 8.804 12.354 -0.0949 -0.2131 0.9246 23078TIP3 OH225807 9.037 3.870 1.756 -0.0907 0.3572 0.3113 23078TIP3 H125808 8.955 3.906 1.724 -1.2585 -0.9021 1.7293 23078TIP3 H225809 9.087 3.850 1.677 -0.2484 2.9844 -0.5679 23079TIP3 OH225810 10.353 8.560 2.696 -0.2097 -0.3387 0.0362 23079TIP3 H125811 10.433 8.609 2.711 1.1389 -2.2681 -0.4312 23079TIP3 H225812 10.364 8.481 2.749 -1.2264 -1.2221 -1.0183 23080TIP3 OH225813 5.095 9.058 4.224 0.0698 0.0026 -0.5699 23080TIP3 H125814 5.027 9.076 4.158 0.2627 1.3881 -0.4235 23080TIP3 H225815 5.164 9.120 4.205 0.6137 -0.3248 0.2706 23081TIP3 OH225816 1.875 7.817 2.488 -0.7070 0.0458 -0.0457 23081TIP3 H125817 1.915 7.801 2.573 -2.3567 2.5940 1.3456 23081TIP3 H225818 1.906 7.904 2.463 -0.2589 -0.6568 -2.0862 23082TIP3 OH225819 2.027 8.975 3.658 0.0465 -0.3593 0.3949 23082TIP3 H125820 2.046 9.067 3.677 0.3331 -0.4261 0.4367 23082TIP3 H225821 1.934 8.964 3.679 -0.1748 0.0982 -0.3025 23083TIP3 OH225822 3.210 4.267 13.123 -0.2972 0.1722 0.0011 23083TIP3 H125823 3.151 4.324 13.073 -2.2901 0.1737 2.1659 23083TIP3 H225824 3.162 4.184 13.131 1.9076 -1.3876 -1.7964 23084TIP3 OH225825 4.482 4.911 2.353 0.2529 -0.0304 -0.5798 23084TIP3 H125826 4.527 4.976 2.299 -0.5179 -0.4502 -1.7829 23084TIP3 H225827 4.411 4.879 2.296 -0.2115 -0.9300 0.4824 23085TIP3 OH225828 0.589 0.252 8.410 0.5487 0.2481 0.1389 23085TIP3 H125829 0.668 0.198 8.408 -0.9363 -2.0648 -0.5980 23085TIP3 H225830 0.527 0.206 8.353 -0.8283 2.8329 -0.6259 23086TIP3 OH225831 9.231 9.790 4.188 0.0472 0.1539 -0.2739 23086TIP3 H125832 9.319 9.796 4.225 -0.3760 1.1896 0.6097 23086TIP3 H225833 9.231 9.708 4.138 1.4777 0.1102 -0.2215 23087TIP3 OH225834 4.300 1.670 11.741 0.7841 0.3755 -0.1998 23087TIP3 H125835 4.280 1.727 11.815 -1.8951 -1.9212 1.0419 23087TIP3 H225836 4.388 1.637 11.758 0.0178 -0.5674 2.4183 23088TIP3 OH225837 7.320 7.567 11.011 0.3524 0.3024 0.2565 23088TIP3 H125838 7.244 7.555 10.955 0.0885 -1.4366 0.9498 23088TIP3 H225839 7.297 7.641 11.067 0.0869 1.1962 -0.9848 23089TIP3 OH225840 8.874 9.803 3.076 0.0670 -0.3071 -0.4542 23089TIP3 H125841 8.900 9.748 3.002 -0.9119 -2.2944 0.6130 23089TIP3 H225842 8.822 9.873 3.036 -0.6429 -1.4639 -1.6341 23090TIP3 OH225843 2.119 2.633 1.142 -0.1718 -0.3780 -0.6872 23090TIP3 H125844 2.060 2.694 1.096 0.1592 0.9070 0.5126 23090TIP3 H225845 2.063 2.560 1.168 -0.8315 -0.0606 -1.1744 23091TIP3 OH225846 9.900 1.896 0.674 -0.2627 -0.0581 0.2182 23091TIP3 H125847 9.943 1.930 0.752 0.4170 -1.5302 0.5305 23091TIP3 H225848 9.835 1.962 0.650 -0.5292 0.3872 2.0696 23092TIP3 OH225849 5.192 2.899 12.007 0.7056 -0.5303 0.2791 23092TIP3 H125850 5.138 2.971 12.042 1.1193 -0.1209 0.0832 23092TIP3 H225851 5.138 2.821 12.019 -1.3050 0.2278 -2.6734 23093TIP3 OH225852 2.124 5.869 1.171 -0.1022 0.4206 0.4721 23093TIP3 H125853 2.202 5.923 1.162 -0.0807 0.2025 -0.8836 23093TIP3 H225854 2.094 5.855 1.081 0.1803 -2.2100 0.7184 23094TIP3 OH225855 9.604 3.380 12.787 0.3395 0.1415 0.0039 23094TIP3 H125856 9.669 3.432 12.739 -1.1992 1.5766 -0.6438 23094TIP3 H225857 9.534 3.366 12.724 0.0762 -1.5223 0.6380 23095TIP3 OH225858 7.915 4.260 0.516 -0.3139 0.5731 0.0051 23095TIP3 H125859 7.879 4.205 0.447 0.1444 -0.3715 0.5008 23095TIP3 H225860 7.840 4.277 0.573 -0.0874 -1.2415 0.9365 23096TIP3 OH225861 4.621 9.833 10.604 0.2603 0.1442 -0.9341 23096TIP3 H125862 4.669 9.759 10.566 -2.0078 -2.3137 0.6549 23096TIP3 H225863 4.651 9.836 10.695 -2.0904 -1.1788 -0.0207 23097TIP3 OH225864 6.538 7.395 12.078 0.7676 0.0916 0.0700 23097TIP3 H125865 6.477 7.456 12.036 0.4587 -0.4920 -0.3367 23097TIP3 H225866 6.624 7.427 12.053 0.6141 0.4499 -0.0148 23098TIP3 OH225867 1.769 3.564 10.952 -0.0383 -0.1175 -0.0473 23098TIP3 H125868 1.760 3.657 10.930 -0.7915 -0.0629 0.4375 23098TIP3 H225869 1.850 3.537 10.909 -0.4257 0.4698 -1.1768 23099TIP3 OH225870 7.360 6.352 2.714 0.3751 0.1872 0.0613 23099TIP3 H125871 7.381 6.372 2.622 -0.6182 2.4321 0.2618 23099TIP3 H225872 7.413 6.414 2.764 1.9520 -1.9131 1.1583 23100TIP3 OH225873 3.526 6.431 1.258 0.2009 0.7980 0.5379 23100TIP3 H125874 3.549 6.451 1.349 1.0932 0.3069 0.4343 23100TIP3 H225875 3.537 6.515 1.212 -0.6261 1.1369 0.9407 23101TIP3 OH225876 11.275 5.153 12.584 0.2142 -0.2962 -0.5002 23101TIP3 H125877 11.244 5.238 12.551 -0.0064 -0.1311 0.1138 23101TIP3 H225878 11.206 5.092 12.559 -0.2774 -0.0543 0.2278 23102TIP3 OH225879 2.987 3.151 4.157 -0.1110 0.7185 -0.1778 23102TIP3 H125880 2.957 3.229 4.110 -2.3555 0.0987 0.1029 23102TIP3 H225881 3.020 3.184 4.240 0.3309 1.4996 -0.6595 23103TIP3 OH225882 1.714 8.706 9.482 -0.0878 -0.5450 0.3418 23103TIP3 H125883 1.801 8.667 9.492 -0.6448 -1.9215 0.1014 23103TIP3 H225884 1.717 8.748 9.396 0.1473 -1.1539 0.0394 23104TIP3 OH225885 0.720 6.302 1.592 -0.3029 -0.7454 0.2597 23104TIP3 H125886 0.673 6.294 1.675 -0.3351 -0.1140 0.3026 23104TIP3 H225887 0.651 6.304 1.525 -0.2713 -1.4527 0.1916 23105TIP3 OH225888 0.937 4.839 13.207 0.0010 0.0779 0.3919 23105TIP3 H125889 1.016 4.892 13.204 0.1502 -0.1865 -1.5976 23105TIP3 H225890 0.965 4.752 13.177 -0.7068 -0.5116 1.3678 23106TIP3 OH225891 5.966 6.442 10.160 -1.0777 0.1484 -0.2528 23106TIP3 H125892 6.030 6.388 10.115 0.5446 0.2386 1.7794 23106TIP3 H225893 5.915 6.483 10.090 0.1060 -1.0743 -1.9096 23107TIP3 OH225894 5.147 1.326 11.917 0.1191 -0.0944 -0.5511 23107TIP3 H125895 5.207 1.345 11.988 -0.0883 1.4151 -0.7440 23107TIP3 H225896 5.070 1.287 11.960 -0.5557 1.9921 0.2739 23108TIP3 OH225897 3.351 7.276 13.315 0.4299 -0.1033 -0.3144 23108TIP3 H125898 3.344 7.223 13.235 -0.5810 -1.3906 0.5890 23108TIP3 H225899 3.262 7.307 13.331 0.7970 0.9272 -0.1722 23109TIP3 OH225900 5.673 9.659 9.552 0.1353 0.0705 0.3179 23109TIP3 H125901 5.693 9.567 9.532 0.9804 0.2590 0.2650 23109TIP3 H225902 5.579 9.659 9.569 0.0497 -0.7378 -0.0690 23110TIP3 OH225903 8.637 10.272 0.397 0.0389 0.2451 -0.0314 23110TIP3 H125904 8.588 10.354 0.387 0.4841 0.5500 0.2466 23110TIP3 H225905 8.664 10.272 0.489 0.7503 0.1923 -0.2382 23111TIP3 OH225906 8.054 4.505 2.661 -0.1833 -0.5619 -0.0562 23111TIP3 H125907 8.053 4.546 2.574 1.9027 -2.9845 -1.3568 23111TIP3 H225908 8.022 4.573 2.720 -2.0821 1.0531 -2.7473 23112TIP3 OH225909 6.317 8.085 13.427 -0.2714 -0.7470 -0.0556 23112TIP3 H125910 6.398 8.042 13.453 0.5519 -0.9856 -2.7144 23112TIP3 H225911 6.250 8.044 13.481 1.2584 -1.0782 1.6727 23113TIP3 OH225912 3.943 4.813 10.677 -0.0046 0.2169 -0.1113 23113TIP3 H125913 3.866 4.821 10.620 0.6687 -1.3470 -1.2963 23113TIP3 H225914 3.996 4.890 10.656 -0.8576 0.8888 0.1356 23114TIP3 OH225915 10.787 6.382 1.186 -0.3166 -0.0281 0.0719 23114TIP3 H125916 10.809 6.333 1.107 -1.2669 -0.5353 0.1038 23114TIP3 H225917 10.854 6.356 1.250 1.0329 1.1099 -0.8034 23115TIP3 OH225918 9.136 7.257 10.178 -0.0912 0.2556 0.4218 23115TIP3 H125919 9.126 7.343 10.138 -1.1301 1.0438 2.2185 23115TIP3 H225920 9.146 7.276 10.272 -0.9062 -1.5898 0.9261 23116TIP3 OH225921 4.262 4.628 13.304 -0.9044 0.4936 -0.3849 23116TIP3 H125922 4.210 4.577 13.366 -0.2307 -0.2137 -0.3860 23116TIP3 H225923 4.273 4.713 13.346 -1.4119 0.3959 -0.0467 23117TIP3 OH225924 2.447 2.829 10.685 -0.0869 -0.4161 0.2642 23117TIP3 H125925 2.511 2.758 10.675 -0.4449 -0.8530 1.0195 23117TIP3 H225926 2.454 2.879 10.603 0.2482 -1.2545 -0.2320 23118TIP3 OH225927 0.955 7.272 13.124 -1.0952 -0.6871 -0.2086 23118TIP3 H125928 0.908 7.355 13.112 1.0218 0.7459 0.7828 23118TIP3 H225929 0.893 7.205 13.094 -2.7557 1.2516 -1.4072 23119TIP3 OH225930 3.675 8.681 12.214 -0.2803 0.5843 -0.3866 23119TIP3 H125931 3.653 8.746 12.147 4.7725 0.5764 -2.5337 23119TIP3 H225932 3.651 8.597 12.175 -2.0839 0.8246 0.1470 23120TIP3 OH225933 3.793 3.350 9.426 0.2012 -0.0788 0.0521 23120TIP3 H125934 3.865 3.394 9.381 0.2591 0.3960 0.5919 23120TIP3 H225935 3.829 3.329 9.513 0.0741 -0.9218 -0.0956 23121TIP3 OH225936 2.888 11.140 0.452 0.6888 -0.0014 -0.4172 23121TIP3 H125937 2.944 11.202 0.499 -1.3305 0.6117 1.3519 23121TIP3 H225938 2.905 11.055 0.493 0.3046 0.2043 0.1902 23122TIP3 OH225939 2.446 8.860 1.405 -0.0002 0.0804 -0.0854 23122TIP3 H125940 2.423 8.927 1.340 -2.4561 -1.5368 -1.0267 23122TIP3 H225941 2.369 8.852 1.460 0.5854 -1.3551 0.5747 23123TIP3 OH225942 6.278 0.633 9.084 -0.1218 0.2612 0.6208 23123TIP3 H125943 6.219 0.659 9.156 -0.6208 -0.4976 0.5091 23123TIP3 H225944 6.220 0.620 9.009 0.5977 2.8595 -0.4885 23124TIP3 OH225945 11.560 9.746 13.275 0.0086 0.1402 0.0469 23124TIP3 H125946 11.651 9.772 13.293 0.4601 -1.6867 0.6117 23124TIP3 H225947 11.568 9.668 13.220 -1.2122 -0.1890 0.3120 23125TIP3 OH225948 7.542 7.978 4.970 0.1326 0.0622 0.0962 23125TIP3 H125949 7.552 8.071 4.992 -1.7895 0.4433 -0.4581 23125TIP3 H225950 7.461 7.952 5.014 -0.1554 -0.9491 -0.9928 23126TIP3 OH225951 9.404 7.826 9.317 -0.0497 -0.3900 -0.7596 23126TIP3 H125952 9.376 7.754 9.373 -2.4865 0.6047 -0.5799 23126TIP3 H225953 9.482 7.861 9.360 -1.7369 0.2583 2.0445 23127TIP3 OH225954 9.211 3.127 2.952 0.5210 0.2946 -0.2137 23127TIP3 H125955 9.243 3.144 2.864 -0.7075 0.7966 -0.5890 23127TIP3 H225956 9.203 3.032 2.957 -0.2854 0.3083 -0.9908 23128TIP3 OH225957 7.747 6.997 0.969 0.7042 0.8745 -0.6860 23128TIP3 H125958 7.749 6.912 1.011 0.9843 1.2497 0.0832 23128TIP3 H225959 7.736 6.978 0.876 -0.6567 0.0382 -0.3901 23129TIP3 OH225960 4.127 10.226 4.237 0.2941 0.6939 0.1316 23129TIP3 H125961 4.089 10.272 4.163 -0.7768 1.4512 1.1091 23129TIP3 H225962 4.197 10.283 4.268 1.5380 -0.1797 -0.9938 23130TIP3 OH225963 4.029 10.217 5.083 0.4648 0.5813 -0.1299 23130TIP3 H125964 4.071 10.180 5.005 0.2640 0.4645 -0.1829 23130TIP3 H225965 4.101 10.236 5.142 0.6530 1.0493 -0.5076 23131TIP3 OH225966 11.031 11.077 2.896 -0.6364 -0.0169 0.3926 23131TIP3 H125967 11.126 11.088 2.883 -0.7876 0.8661 -0.0750 23131TIP3 H225968 10.999 11.166 2.914 -1.5174 -0.1434 -0.4672 23132TIP3 OH225969 10.220 8.891 0.237 0.7824 0.7281 -0.8192 23132TIP3 H125970 10.244 8.800 0.253 0.7980 0.6637 -1.1838 23132TIP3 H225971 10.134 8.901 0.279 1.1555 0.7807 -0.0594 23133TIP3 OH225972 8.599 1.995 0.485 0.1675 -0.1493 0.4102 23133TIP3 H125973 8.637 1.934 0.548 -0.1377 -0.6936 0.0705 23133TIP3 H225974 8.672 2.020 0.428 -0.0692 -1.6425 -0.6054 23134TIP3 OH225975 0.102 7.053 12.118 0.0157 -0.3573 0.7680 23134TIP3 H125976 0.094 7.082 12.209 0.5917 0.2855 0.6191 23134TIP3 H225977 0.156 7.120 12.076 -2.5415 0.9300 -0.7491 23135TIP3 OH225978 5.290 4.310 0.823 -0.2348 -0.2713 -0.5147 23135TIP3 H125979 5.364 4.284 0.878 -0.1278 -1.0609 -1.0184 23135TIP3 H225980 5.215 4.263 0.860 0.2670 -2.8569 -2.4966 23136TIP3 OH225981 1.884 6.323 0.142 0.4052 0.2834 0.0025 23136TIP3 H125982 1.879 6.365 0.056 2.2771 0.7962 0.0864 23136TIP3 H225983 1.863 6.231 0.125 1.4709 0.2193 -1.1725 23137TIP3 OH225984 5.039 10.960 11.446 0.7046 0.1712 0.2870 23137TIP3 H125985 5.000 10.888 11.495 -0.9648 1.0052 0.2774 23137TIP3 H225986 4.970 10.987 11.386 1.6240 1.1861 -0.3476 23138TIP3 OH225987 5.528 6.776 11.113 0.4037 0.1491 -0.2876 23138TIP3 H125988 5.572 6.707 11.163 0.6061 0.1831 -0.4186 23138TIP3 H225989 5.488 6.832 11.179 4.0044 2.5346 0.1352 23139TIP3 OH225990 2.457 6.132 10.627 0.0547 0.4952 -0.2563 23139TIP3 H125991 2.499 6.047 10.614 -0.3172 0.0481 1.2666 23139TIP3 H225992 2.489 6.186 10.555 -2.5113 -1.9168 -3.4973 23140TIP3 OH225993 2.480 6.548 3.047 -0.4151 0.1596 -1.0553 23140TIP3 H125994 2.405 6.490 3.062 0.0273 0.1310 1.7277 23140TIP3 H225995 2.446 6.620 2.995 -2.1911 -0.2447 -0.5078 23141TIP3 OH225996 0.727 9.544 2.696 0.2909 -0.0213 -0.3383 23141TIP3 H125997 0.798 9.608 2.687 -0.1838 0.4213 -1.0497 23141TIP3 H225998 0.648 9.597 2.701 -0.0539 -0.5370 -0.2424 23142TIP3 OH225999 8.755 4.208 0.845 0.0980 -0.2986 0.5582 23142TIP3 H126000 8.702 4.279 0.880 0.5800 -0.4939 1.7338 23142TIP3 H226001 8.704 4.174 0.771 -0.3392 0.9630 0.2540 23143TIP3 OH226002 2.633 10.889 0.399 -0.0119 -0.1222 0.1034 23143TIP3 H126003 2.613 10.982 0.393 -0.2505 -0.2000 -0.3742 23143TIP3 H226004 2.728 10.884 0.396 -0.0254 0.0315 -1.2489 23144TIP3 OH226005 9.766 2.428 12.106 1.0368 -0.4126 0.3368 23144TIP3 H126006 9.834 2.495 12.105 -0.4241 1.1477 0.2125 23144TIP3 H226007 9.773 2.387 12.192 2.6798 -0.9078 -0.0066 23145TIP3 OH226008 3.452 10.017 8.780 0.1291 0.2360 0.2911 23145TIP3 H126009 3.508 9.980 8.712 1.0402 0.6737 0.7821 23145TIP3 H226010 3.439 9.945 8.842 -0.9188 -0.2438 -0.4473 23146TIP3 OH226011 0.996 5.718 0.535 0.1057 -0.6981 0.2560 23146TIP3 H126012 0.912 5.723 0.580 -0.2826 -0.5785 -0.4848 23146TIP3 H226013 1.009 5.805 0.498 0.9190 -0.4852 1.0009 23147TIP3 OH226014 1.132 1.723 2.385 -0.4975 -0.1974 -0.1621 23147TIP3 H126015 1.190 1.800 2.385 -0.1339 -0.4699 -0.0762 23147TIP3 H226016 1.056 1.751 2.334 -1.0353 0.7149 1.0894 23148TIP3 OH226017 4.349 3.224 10.102 -0.4928 -0.4143 -1.1727 23148TIP3 H126018 4.258 3.214 10.128 0.3225 0.4001 2.5407 23148TIP3 H226019 4.392 3.143 10.131 0.5143 0.6312 0.4491 23149TIP3 OH226020 1.739 9.349 12.180 0.1065 -0.9481 -0.5174 23149TIP3 H126021 1.829 9.357 12.212 0.5577 0.1555 -1.9310 23149TIP3 H226022 1.701 9.278 12.232 1.5163 -0.8631 0.7014 23150TIP3 OH226023 7.505 -0.033 12.850 0.0138 -0.1091 -0.1657 23150TIP3 H126024 7.595 -0.012 12.826 1.1262 -2.5992 1.4754 23150TIP3 H226025 7.470 0.049 12.887 1.3564 1.0574 -1.3906 23151TIP3 OH226026 8.610 7.867 2.258 0.1588 -0.0937 -0.2594 23151TIP3 H126027 8.695 7.886 2.299 -0.3399 -0.0816 0.8074 23151TIP3 H226028 8.597 7.938 2.196 0.4809 0.4592 0.2915 23152TIP3 OH226029 10.278 8.930 10.410 0.7079 0.2910 0.8686 23152TIP3 H126030 10.343 8.971 10.466 0.9529 -0.8493 1.4445 23152TIP3 H226031 10.194 8.964 10.442 0.8753 0.0017 1.6291 23153TIP3 OH226032 0.255 6.957 0.726 0.1709 0.3147 0.3888 23153TIP3 H126033 0.284 6.875 0.766 0.5912 0.4221 0.3079 23153TIP3 H226034 0.180 6.931 0.671 1.4715 -0.3512 -1.1418 23154TIP3 OH226035 7.689 6.531 1.184 -0.3625 0.2656 0.1976 23154TIP3 H126036 7.744 6.475 1.239 0.5396 0.1016 -0.8494 23154TIP3 H226037 7.654 6.597 1.245 0.7064 0.1674 0.9412 23155TIP3 OH226038 5.152 8.624 0.916 -0.0548 -0.1910 0.3585 23155TIP3 H126039 5.152 8.597 1.008 1.9644 1.4064 0.9026 23155TIP3 H226040 5.162 8.719 0.920 0.6618 -0.1661 -1.5336 23156TIP3 OH226041 1.691 3.210 1.777 0.1044 0.4572 -0.3869 23156TIP3 H126042 1.716 3.169 1.694 0.3651 3.2356 -1.8000 23156TIP3 H226043 1.606 3.249 1.760 0.0993 0.9686 0.7115 23157TIP3 OH226044 10.485 6.363 10.000 0.1722 0.1780 0.1811 23157TIP3 H126045 10.436 6.307 9.940 -0.6929 0.5636 0.5093 23157TIP3 H226046 10.568 6.318 10.013 -0.1597 -0.5738 -0.2602 23158TIP3 OH226047 3.321 1.329 3.381 0.3026 0.1566 -0.1111 23158TIP3 H126048 3.343 1.416 3.348 -0.1316 0.3845 0.1816 23158TIP3 H226049 3.241 1.305 3.334 1.6170 -1.0494 -1.8369 23159TIP3 OH226050 9.754 7.505 11.930 1.1128 0.0207 0.1557 23159TIP3 H126051 9.801 7.463 12.002 -0.3389 0.2653 1.2912 23159TIP3 H226052 9.677 7.450 11.916 -0.0357 1.4221 0.6552 23160TIP3 OH226053 6.106 3.155 11.273 0.1027 -0.2043 -0.4960 23160TIP3 H126054 6.084 3.208 11.349 -0.4722 0.3769 -1.0477 23160TIP3 H226055 6.147 3.077 11.309 0.0747 0.1747 0.3912 23161TIP3 OH226056 1.413 10.444 10.244 -0.5979 0.3845 0.0265 23161TIP3 H126057 1.359 10.424 10.321 -2.0781 0.5464 -0.9317 23161TIP3 H226058 1.352 10.481 10.181 0.6078 0.3503 -1.2015 23162TIP3 OH226059 9.276 2.344 12.300 0.4086 -0.2283 0.9040 23162TIP3 H126060 9.369 2.323 12.299 0.5620 0.0367 -2.6606 23162TIP3 H226061 9.233 2.264 12.270 -0.2543 0.3864 0.1706 23163TIP3 OH226062 8.727 11.464 12.307 -0.1168 -0.5518 0.1929 23163TIP3 H126063 8.693 11.514 12.233 0.1366 0.4574 0.7391 23163TIP3 H226064 8.650 11.443 12.360 -0.2089 -0.6540 0.0203 23164TIP3 OH226065 5.753 6.672 3.010 -0.8227 -0.1414 0.1868 23164TIP3 H126066 5.808 6.614 2.959 -1.0856 -0.4456 0.2467 23164TIP3 H226067 5.738 6.626 3.093 -0.2806 0.4113 0.6031 23165TIP3 OH226068 11.030 4.675 3.630 0.2351 0.3462 -0.5613 23165TIP3 H126069 11.000 4.761 3.660 1.7150 1.4150 -1.9564 23165TIP3 H226070 10.996 4.614 3.695 -1.2427 1.9205 0.2352 23166TIP3 OH226071 4.786 8.849 12.305 0.4524 -0.2682 0.4666 23166TIP3 H126072 4.757 8.768 12.262 -0.8846 0.1877 0.4665 23166TIP3 H226073 4.776 8.831 12.398 -1.1715 0.3398 0.4371 23167TIP3 OH226074 6.150 1.800 9.557 -0.2937 -0.0477 -0.3151 23167TIP3 H126075 6.118 1.771 9.472 0.1576 -1.0908 -0.1448 23167TIP3 H226076 6.075 1.789 9.616 -0.2243 -0.5783 -0.3213 23168TIP3 OH226077 2.078 11.344 3.737 0.3299 0.4476 0.4666 23168TIP3 H126078 1.986 11.331 3.715 -0.0624 3.7024 -0.3688 23168TIP3 H226079 2.119 11.371 3.655 1.6309 0.8198 1.2000 23169TIP3 OH226080 9.620 7.529 0.270 -0.3957 0.2893 -0.2389 23169TIP3 H126081 9.570 7.448 0.256 -1.0659 0.3725 1.4883 23169TIP3 H226082 9.558 7.589 0.312 0.5702 1.1335 0.0354 23170TIP3 OH226083 10.571 11.415 10.475 -0.3287 -0.4707 0.1831 23170TIP3 H126084 10.475 11.419 10.478 -0.3528 1.1152 -1.0364 23170TIP3 H226085 10.599 11.479 10.540 -0.0836 -1.0821 0.6829 23171TIP3 OH226086 7.383 4.326 12.229 0.4279 -0.0726 -0.0522 23171TIP3 H126087 7.329 4.258 12.268 -1.2562 -0.2434 -2.5148 23171TIP3 H226088 7.327 4.404 12.227 0.7601 0.1563 -1.3022 23172TIP3 OH226089 7.057 8.218 9.283 -0.1604 -0.4153 -0.2162 23172TIP3 H126090 7.033 8.149 9.344 0.9321 -0.9037 -0.3119 23172TIP3 H226091 6.977 8.233 9.231 -1.2964 0.4544 1.6948 23173TIP3 OH226092 3.784 7.670 4.348 -0.5304 -0.0095 0.1645 23173TIP3 H126093 3.697 7.631 4.360 -0.4251 -0.2473 0.1616 23173TIP3 H226094 3.811 7.643 4.261 -1.0792 1.3001 -0.4414 23174TIP3 OH226095 7.854 3.870 3.603 0.1775 0.1923 -0.4203 23174TIP3 H126096 7.912 3.871 3.679 1.3711 -0.4473 -1.2669 23174TIP3 H226097 7.911 3.897 3.530 -0.5995 -0.4384 -1.2799 23175TIP3 OH226098 10.004 0.556 1.334 -0.1744 -0.0856 0.1029 23175TIP3 H126099 9.947 0.522 1.403 -1.0719 1.3437 0.0913 23175TIP3 H226100 10.080 0.497 1.335 -1.9174 -2.5260 -0.3676 23176TIP3 OH226101 2.200 8.781 2.400 0.7261 -0.0409 -0.1733 23176TIP3 H126102 2.263 8.831 2.348 1.3385 0.7461 1.2631 23176TIP3 H226103 2.142 8.848 2.438 -0.6101 -0.7073 -0.9772 23177TIP3 OH226104 5.883 2.155 10.033 0.5281 0.0585 0.1985 23177TIP3 H126105 5.962 2.197 9.999 0.4561 -0.1632 -0.2439 23177TIP3 H226106 5.843 2.222 10.089 0.9131 0.2482 0.2518 23178TIP3 OH226107 11.488 0.079 12.274 -0.5827 0.6288 0.1257 23178TIP3 H126108 11.458 0.008 12.218 1.1306 0.4216 -0.5793 23178TIP3 H226109 11.409 0.132 12.290 -1.2262 0.4350 -2.0972 23179TIP3 OH226110 7.377 2.796 13.366 -1.1693 0.0991 0.0158 23179TIP3 H126111 7.451 2.799 13.306 -1.2102 2.0062 0.0208 23179TIP3 H226112 7.300 2.809 13.311 -1.5066 -1.5034 0.0605 23180TIP3 OH226113 8.264 0.968 2.994 -0.7540 0.0904 -0.5218 23180TIP3 H126114 8.186 0.914 3.004 -1.6434 1.4259 -0.0053 23180TIP3 H226115 8.234 1.057 3.013 1.0385 0.5510 0.3177 23181TIP3 OH226116 10.712 1.872 9.564 0.0930 0.2440 -0.2427 23181TIP3 H126117 10.712 1.963 9.533 0.4988 0.0549 -0.8087 23181TIP3 H226118 10.764 1.874 9.644 -0.3032 0.5983 0.0073 23182TIP3 OH226119 10.912 3.271 2.549 -0.3288 -0.1637 -0.5540 23182TIP3 H126120 10.969 3.341 2.516 -0.1474 0.0962 0.2768 23182TIP3 H226121 10.924 3.199 2.487 0.5882 0.0395 -0.6283 23183TIP3 OH226122 5.595 10.727 1.261 0.5692 -0.2998 0.0781 23183TIP3 H126123 5.582 10.817 1.228 -0.5789 -1.0447 -1.6836 23183TIP3 H226124 5.690 10.716 1.262 0.6944 0.4193 -1.2383 23184TIP3 OH226125 1.769 9.146 3.964 0.0741 -0.5234 0.4689 23184TIP3 H126126 1.800 9.185 4.046 -1.6000 0.3394 0.7322 23184TIP3 H226127 1.683 9.110 3.986 0.7777 -2.8035 -0.2314 23185TIP3 OH226128 9.910 3.960 0.647 -0.1374 -0.0268 -0.5253 23185TIP3 H126129 9.861 4.037 0.617 -1.3618 -0.4823 0.2836 23185TIP3 H226130 9.924 3.976 0.740 -1.8084 -1.5162 0.0112 23186TIP3 OH226131 9.862 0.359 13.459 0.2391 0.2702 -0.1369 23186TIP3 H126132 9.923 0.308 13.512 1.6330 1.6480 -0.3561 23186TIP3 H226133 9.882 0.332 13.369 -1.7990 -1.7157 -0.0732 23187TIP3 OH226134 0.596 7.840 10.022 -0.6070 0.0840 -0.0461 23187TIP3 H126135 0.551 7.870 10.101 -1.6489 -0.4027 -0.4318 23187TIP3 H226136 0.643 7.762 10.049 -0.9125 -0.0477 0.1112 23188TIP3 OH226137 7.039 10.108 1.534 -0.0855 -0.6127 0.5348 23188TIP3 H126138 6.959 10.133 1.488 -1.1594 -1.9339 1.6025 23188TIP3 H226139 7.070 10.190 1.573 0.1393 0.2644 -1.4034 23189TIP3 OH226140 10.839 9.018 12.082 0.5234 -0.7147 0.1187 23189TIP3 H126141 10.792 8.937 12.099 -0.6186 -1.0321 -3.6810 23189TIP3 H226142 10.772 9.079 12.053 2.0029 -0.2870 -2.7052 23190TIP3 OH226143 10.154 5.368 4.473 0.4623 -0.1603 0.2208 23190TIP3 H126144 10.091 5.417 4.420 2.3231 0.5191 -1.5152 23190TIP3 H226145 10.217 5.434 4.502 1.1046 -1.0034 0.8083 23191TIP3 OH226146 7.350 7.808 10.279 0.4183 0.3313 -0.2384 23191TIP3 H126147 7.262 7.769 10.286 1.3906 -2.0519 -0.3317 23191TIP3 H226148 7.377 7.821 10.370 0.8252 -1.1021 -0.1292 23192TIP3 OH226149 5.368 7.563 8.783 0.3203 -0.0306 0.0310 23192TIP3 H126150 5.386 7.476 8.748 -0.4767 -0.4792 0.6961 23192TIP3 H226151 5.431 7.573 8.855 0.5125 0.0066 -0.1417 23193TIP3 OH226152 3.356 5.041 10.845 0.2459 0.4265 -0.1502 23193TIP3 H126153 3.412 5.048 10.922 -0.3289 -1.1514 0.4486 23193TIP3 H226154 3.268 5.033 10.880 -0.0070 -0.5189 -0.9496 23194TIP3 OH226155 7.298 5.486 11.829 0.4629 1.4947 -0.2274 23194TIP3 H126156 7.358 5.468 11.902 -2.2489 -0.6722 1.6935 23194TIP3 H226157 7.295 5.404 11.780 -0.5267 1.7281 -0.5797 23195TIP3 OH226158 2.855 7.124 2.817 -0.3282 -0.0456 0.1887 23195TIP3 H126159 2.784 7.168 2.865 -1.4929 0.6874 -2.0559 23195TIP3 H226160 2.890 7.192 2.759 0.8201 -0.9671 -0.2372 23196TIP3 OH226161 6.200 7.013 10.750 0.4379 -0.4878 -0.3180 23196TIP3 H126162 6.227 6.932 10.793 0.2055 -0.3714 0.0576 23196TIP3 H226163 6.282 7.058 10.731 0.5375 -0.1927 0.7084 23197TIP3 OH226164 3.617 11.255 12.670 -0.0838 0.5975 -0.0720 23197TIP3 H126165 3.561 11.273 12.745 -0.7545 -0.5842 -0.2545 23197TIP3 H226166 3.701 11.294 12.692 -0.3518 0.4919 1.1799 23198TIP3 OH226167 4.603 10.226 12.563 0.3467 0.1102 -0.2710 23198TIP3 H126168 4.521 10.259 12.526 0.1735 -0.9585 -0.8627 23198TIP3 H226169 4.663 10.222 12.489 0.1498 -1.5526 -0.3856 23199TIP3 OH226170 7.959 11.561 10.346 -0.1539 0.6849 0.0535 23199TIP3 H126171 7.963 11.511 10.264 0.3872 -0.2201 0.6209 23199TIP3 H226172 7.910 11.640 10.323 0.4937 0.7210 -1.2836 23200TIP3 OH226173 11.325 10.751 11.549 -0.0599 -0.7120 -0.3111 23200TIP3 H126174 11.286 10.768 11.463 1.7725 -1.5222 -1.3463 23200TIP3 H226175 11.250 10.750 11.609 -1.5704 -1.6081 -2.1051 23201TIP3 OH226176 7.378 8.718 12.766 -0.0554 -0.6959 0.4381 23201TIP3 H126177 7.375 8.804 12.808 -0.9898 -0.2553 -0.4639 23201TIP3 H226178 7.357 8.736 12.674 1.4909 -1.6802 -0.1450 23202TIP3 OH226179 10.144 8.595 10.412 0.1435 -0.4386 -0.1476 23202TIP3 H126180 10.087 8.520 10.396 -1.7210 0.9535 -0.4312 23202TIP3 H226181 10.151 8.600 10.507 -0.1098 -0.7002 -0.1129 23203TIP3 OH226182 4.106 5.097 9.744 -0.4122 -0.1665 -0.0130 23203TIP3 H126183 4.045 5.030 9.776 0.7786 -1.8365 -1.0772 23203TIP3 H226184 4.139 5.139 9.823 -2.3885 0.3309 0.6219 23204TIP3 OH226185 10.205 10.465 10.389 0.3390 0.6661 -0.3587 23204TIP3 H126186 10.251 10.381 10.394 0.0511 0.4191 -1.5281 23204TIP3 H226187 10.142 10.462 10.461 1.1633 0.4009 0.3650 23205TIP3 OH226188 5.762 1.073 0.603 -0.1648 0.2606 0.1210 23205TIP3 H126189 5.809 1.069 0.519 0.1769 -0.6058 0.3415 23205TIP3 H226190 5.702 0.998 0.600 1.3413 -1.0565 1.5090 23206TIP3 OH226191 6.137 6.001 4.159 0.1872 0.3442 -0.5324 23206TIP3 H126192 6.166 6.006 4.250 -0.3953 2.0420 -0.3973 23206TIP3 H226193 6.085 5.920 4.155 3.0612 -1.6744 -0.2935 23207TIP3 OH226194 6.436 10.047 0.263 -0.2757 0.0839 0.1362 23207TIP3 H126195 6.423 9.958 0.233 1.0953 0.1975 -0.9299 23207TIP3 H226196 6.384 10.101 0.202 -0.3073 0.0784 0.1586 23208TIP3 OH226197 10.277 2.807 4.494 -0.2056 0.0102 -0.1166 23208TIP3 H126198 10.326 2.826 4.573 -1.8477 -1.3285 1.3148 23208TIP3 H226199 10.271 2.891 4.448 2.5706 0.4009 0.0355 23209TIP3 OH226200 2.220 2.947 4.442 0.5757 -0.0110 0.4365 23209TIP3 H126201 2.311 2.975 4.451 0.0880 1.5260 0.8522 23209TIP3 H226202 2.216 2.903 4.356 1.0443 2.7472 -1.1069 23210TIP3 OH226203 7.949 2.097 12.164 -0.0418 0.0857 0.0941 23210TIP3 H126204 7.912 2.167 12.111 2.5106 0.9176 -0.6999 23210TIP3 H226205 8.019 2.138 12.214 1.3217 -1.7907 -0.1579 23211TIP3 OH226206 7.126 10.354 2.773 -0.2169 0.5558 0.2741 23211TIP3 H126207 7.082 10.400 2.845 0.7048 1.4232 0.3062 23211TIP3 H226208 7.078 10.271 2.765 0.5064 -0.2014 2.8264 23212TIP3 OH226209 11.533 9.521 1.060 0.3093 -0.1126 -0.7636 23212TIP3 H126210 11.482 9.601 1.072 3.6080 2.1606 -0.6274 23212TIP3 H226211 11.544 9.486 1.148 -2.9679 -2.1688 -0.9885 23213TIP3 OH226212 8.705 7.952 12.211 -0.1191 0.8710 0.1566 23213TIP3 H126213 8.632 7.939 12.150 -0.1773 -2.4757 0.7787 23213TIP3 H226214 8.673 7.916 12.294 1.4935 1.3306 1.0100 23214TIP3 OH226215 2.812 11.125 11.310 -0.8344 0.1901 -0.1792 23214TIP3 H126216 2.782 11.132 11.401 -0.3739 0.3892 -0.0389 23214TIP3 H226217 2.754 11.061 11.270 0.4249 -1.7428 0.9084 23215TIP3 OH226218 6.051 3.180 11.955 0.4499 0.1134 0.7981 23215TIP3 H126219 6.056 3.257 11.897 0.6969 0.5343 1.3710 23215TIP3 H226220 6.132 3.133 11.939 0.4145 0.1071 0.6334 23216TIP3 OH226221 4.848 2.755 12.224 0.1670 0.4933 -0.1810 23216TIP3 H126222 4.798 2.708 12.291 3.2645 -1.2404 1.1355 23216TIP3 H226223 4.839 2.701 12.145 -0.9155 0.8491 -0.3268 23217TIP3 OH226224 8.708 7.924 11.485 -0.5691 0.1750 0.2605 23217TIP3 H126225 8.719 7.846 11.540 1.3796 -0.3985 -0.8476 23217TIP3 H226226 8.696 7.889 11.397 2.9039 0.9860 -0.7000 23218TIP3 OH226227 6.636 9.765 10.790 -0.0014 0.0335 0.5188 23218TIP3 H126228 6.541 9.761 10.795 -0.0978 1.3698 0.1688 23218TIP3 H226229 6.663 9.676 10.770 -1.2576 -0.1494 -0.4524 23219TIP3 OH226230 9.346 11.117 4.507 0.5763 -0.3498 -0.2565 23219TIP3 H126231 9.273 11.125 4.569 1.3774 2.6653 0.4483 23219TIP3 H226232 9.407 11.055 4.548 -0.8025 -1.6958 -0.1384 23220TIP3 OH226233 6.509 11.286 2.639 0.2084 -0.4424 0.2009 23220TIP3 H126234 6.553 11.210 2.601 -0.8976 -1.8296 1.5474 23220TIP3 H226235 6.510 11.270 2.733 0.3058 1.4372 0.5522 23221TIP3 OH226236 7.677 7.939 1.450 1.0805 -0.1531 0.4246 23221TIP3 H126237 7.582 7.927 1.452 0.9579 -0.1219 -1.9973 23221TIP3 H226238 7.689 8.034 1.452 0.9210 -0.0764 -0.9889 23222TIP3 OH226239 4.896 8.503 12.668 0.1995 -0.1727 -0.6616 23222TIP3 H126240 4.919 8.440 12.600 -1.1218 -2.3224 0.7539 23222TIP3 H226241 4.967 8.498 12.732 0.2930 0.0755 -0.7450 23223TIP3 OH226242 6.826 7.970 4.391 -0.1701 0.2752 -0.4520 23223TIP3 H126243 6.899 8.031 4.375 -1.3647 1.7712 -0.4557 23223TIP3 H226244 6.868 7.885 4.400 1.3391 0.5502 -3.5616 23224TIP3 OH226245 9.316 4.721 10.220 0.6894 -0.3255 0.0712 23224TIP3 H126246 9.281 4.639 10.184 2.4751 -1.2617 0.3417 23224TIP3 H226247 9.280 4.789 10.163 1.9336 -1.5842 -2.3818 23225TIP3 OH226248 3.192 0.465 3.825 0.4051 0.6303 -0.0638 23225TIP3 H126249 3.139 0.501 3.754 1.2173 -0.3677 -1.2287 23225TIP3 H226250 3.137 0.398 3.865 0.8016 -0.5748 -1.4265 23226TIP3 OH226251 7.806 10.305 10.857 0.6153 -0.4928 0.1642 23226TIP3 H126252 7.823 10.325 10.765 -0.7553 0.9071 0.1851 23226TIP3 H226253 7.821 10.387 10.903 -0.3246 -0.7530 0.9723 23227TIP3 OH226254 10.803 8.691 2.361 -0.1647 0.1533 0.3272 23227TIP3 H126255 10.711 8.716 2.350 -0.6359 -1.6942 -0.3045 23227TIP3 H226256 10.841 8.762 2.413 -2.0915 0.6565 1.1378 23228TIP3 OH226257 3.451 9.817 10.285 -0.4121 -0.0296 0.0651 23228TIP3 H126258 3.374 9.874 10.286 -0.4854 -0.0757 -1.4432 23228TIP3 H226259 3.422 9.739 10.237 -0.0323 -0.9572 1.3065 23229TIP3 OH226260 4.005 9.265 2.612 -0.0483 0.0398 -0.1503 23229TIP3 H126261 4.050 9.335 2.660 1.9493 -1.4509 0.2720 23229TIP3 H226262 3.962 9.310 2.539 1.7274 1.6476 -0.2829 23230TIP3 OH226263 6.107 8.263 1.282 -0.1112 -0.4802 0.1482 23230TIP3 H126264 6.067 8.331 1.228 1.7747 1.3727 0.9533 23230TIP3 H226265 6.158 8.210 1.221 -1.6999 -1.3314 -0.5042 23231TIP3 OH226266 8.096 1.026 10.480 0.0550 -0.0811 0.0896 23231TIP3 H126267 8.065 1.070 10.559 0.7367 1.4574 -0.4613 23231TIP3 H226268 8.176 1.073 10.456 -0.3083 -0.2962 -1.7001 23232TIP3 OH226269 2.541 7.603 2.172 0.7131 -0.1668 0.0772 23232TIP3 H126270 2.584 7.669 2.118 -0.6753 0.5618 -0.1769 23232TIP3 H226271 2.541 7.524 2.117 -0.0977 0.3900 -0.7482 23233TIP3 OH226272 9.738 8.637 12.275 0.4866 0.1142 -0.5657 23233TIP3 H126273 9.647 8.659 12.291 0.7923 0.7588 0.3314 23233TIP3 H226274 9.786 8.679 12.345 1.4819 -0.2284 -1.0202 23234TIP3 OH226275 3.142 8.211 9.079 -0.2180 -0.8766 0.0985 23234TIP3 H126276 3.066 8.165 9.116 -0.0743 -2.9134 -1.9260 23234TIP3 H226277 3.104 8.269 9.013 -0.1256 -0.7834 0.1276 23235TIP3 OH226278 2.802 0.175 0.095 -0.0116 0.0099 0.3034 23235TIP3 H126279 2.863 0.103 0.078 -0.3729 -0.6877 1.7487 23235TIP3 H226280 2.842 0.225 0.166 -1.5439 -1.1048 2.0610 23236TIP3 OH226281 10.282 3.394 4.513 -0.1710 0.3419 -0.0919 23236TIP3 H126282 10.341 3.336 4.464 -0.5291 -0.3107 0.2344 23236TIP3 H226283 10.236 3.336 4.574 -2.5451 0.5154 -1.5961 23237TIP3 OH226284 7.508 10.802 12.401 0.2426 -0.4784 0.9621 23237TIP3 H126285 7.544 10.835 12.319 -0.0211 -1.7544 0.3088 23237TIP3 H226286 7.478 10.880 12.447 0.8272 0.3045 0.0625 23238TIP3 OH226287 10.724 7.954 9.589 0.4289 0.0480 0.3048 23238TIP3 H126288 10.764 7.949 9.502 -0.8263 1.6260 -0.4101 23238TIP3 H226289 10.782 7.902 9.645 1.7299 -0.3041 -1.2967 23239TIP3 OH226290 7.946 10.729 2.586 -0.1817 -0.0900 0.3848 23239TIP3 H126291 7.986 10.741 2.672 -2.1405 0.5727 1.2759 23239TIP3 H226292 8.016 10.746 2.524 1.2155 -0.2974 1.8471 23240TIP3 OH226293 11.054 4.369 4.326 -0.8517 0.3764 0.1116 23240TIP3 H126294 11.111 4.383 4.401 -1.5059 1.6646 0.4016 23240TIP3 H226295 10.987 4.308 4.357 -2.3476 2.4988 1.3089 23241TIP3 OH226296 11.368 3.911 12.075 -0.0370 0.0077 -0.0338 23241TIP3 H126297 11.341 3.999 12.101 0.2915 0.8286 -2.2744 23241TIP3 H226298 11.289 3.858 12.083 -0.4549 0.7014 0.4834 23242TIP3 OH226299 3.987 0.456 1.122 0.4686 0.8282 -0.3983 23242TIP3 H126300 3.948 0.370 1.136 -0.0777 1.0877 -0.3041 23242TIP3 H226301 4.041 0.471 1.200 -0.2226 0.9951 0.0573 23243TIP3 OH226302 7.196 11.009 9.490 -0.5702 0.2777 -0.5995 23243TIP3 H126303 7.179 10.927 9.536 -2.2359 -0.3322 -2.1642 23243TIP3 H226304 7.210 11.073 9.559 3.6887 -1.7327 0.7152 23244TIP3 OH226305 0.848 8.353 12.810 -0.4805 0.3526 0.0792 23244TIP3 H126306 0.827 8.261 12.826 1.0196 -0.2937 -1.3941 23244TIP3 H226307 0.938 8.363 12.839 -0.2306 1.0318 -0.8705 23245TIP3 OH226308 3.541 0.424 12.628 0.5561 -0.1223 -0.4224 23245TIP3 H126309 3.553 0.402 12.720 0.4021 0.1758 -0.3320 23245TIP3 H226310 3.565 0.343 12.581 0.2317 -0.4086 -0.1039 23246TIP3 OH226311 5.932 0.466 3.742 0.2801 0.4558 -0.1721 23246TIP3 H126312 6.017 0.423 3.748 0.5094 0.5917 -1.8852 23246TIP3 H226313 5.953 0.558 3.726 -0.2066 0.7358 0.7095 23247TIP3 OH226314 7.722 4.255 3.156 -0.1640 0.1299 -0.5431 23247TIP3 H126315 7.745 4.187 3.092 0.7316 -0.7856 0.7156 23247TIP3 H226316 7.790 4.321 3.145 1.0982 -0.9075 0.7160 23248TIP3 OH226317 4.119 8.647 4.841 0.4918 -0.0741 -0.2242 23248TIP3 H126318 4.211 8.629 4.858 -0.1700 -3.4058 0.3998 23248TIP3 H226319 4.081 8.660 4.928 0.3035 1.1669 -0.4728 23249TIP3 OH226320 7.541 10.991 9.453 0.1198 0.7700 0.3001 23249TIP3 H126321 7.527 11.035 9.369 -0.3620 0.5435 0.2577 23249TIP3 H226322 7.473 10.924 9.456 0.2088 0.7019 0.8208 23250TIP3 OH226323 4.131 3.059 9.722 0.4000 -0.3233 -0.1539 23250TIP3 H126324 4.088 3.030 9.802 -0.1775 1.0274 0.0465 23250TIP3 H226325 4.066 3.048 9.653 -0.1906 1.3972 0.0931 23251TIP3 OH226326 7.579 7.650 11.572 -0.2426 -0.9190 0.0953 23251TIP3 H126327 7.546 7.562 11.595 -0.8373 -0.6233 0.4218 23251TIP3 H226328 7.637 7.636 11.498 0.1443 -1.6683 0.5313 23252TIP3 OH226329 10.215 6.403 11.550 -0.1711 0.7102 0.4427 23252TIP3 H126330 10.234 6.371 11.462 -0.9411 -0.7122 0.7762 23252TIP3 H226331 10.284 6.468 11.567 -0.6845 1.8990 -1.6479 23253TIP3 OH226332 6.352 7.824 3.698 0.3941 -0.6831 0.0120 23253TIP3 H126333 6.400 7.748 3.732 1.8922 0.4474 0.5533 23253TIP3 H226334 6.387 7.898 3.748 -1.5354 0.2950 -0.0055 23254TIP3 OH226335 0.229 2.898 2.416 -0.3453 0.5780 -0.3047 23254TIP3 H126336 0.181 2.960 2.361 -1.1850 -0.9968 -1.4333 23254TIP3 H226337 0.296 2.861 2.358 -2.0659 -2.0743 -0.8011 23255TIP3 OH226338 7.884 2.830 4.374 0.0138 -0.2607 -0.3379 23255TIP3 H126339 7.968 2.874 4.387 -0.5260 0.5847 0.4702 23255TIP3 H226340 7.848 2.870 4.295 -0.9869 1.6696 1.0121 23256TIP3 OH226341 6.775 0.688 13.105 -0.1925 -0.0898 0.0986 23256TIP3 H126342 6.825 0.740 13.167 0.3682 -0.9196 0.3695 23256TIP3 H226343 6.842 0.642 13.053 -0.6539 0.3562 -0.9222 23257TIP3 OH226344 9.340 9.087 11.340 -0.0063 0.0796 -0.3093 23257TIP3 H126345 9.379 9.146 11.274 -2.0725 0.4557 -1.2666 23257TIP3 H226346 9.372 9.120 11.423 -0.5558 2.1781 -0.8750 23258TIP3 OH226347 7.775 11.399 2.840 0.5425 -0.1091 -1.0023 23258TIP3 H126348 7.785 11.306 2.861 -0.1683 0.1914 0.9355 23258TIP3 H226349 7.861 11.437 2.858 0.5168 -0.2084 -0.6648 23259TIP3 OH226350 0.762 9.906 2.045 0.1982 0.3573 -0.3488 23259TIP3 H126351 0.724 9.992 2.059 1.2329 1.3248 -2.9521 23259TIP3 H226352 0.740 9.884 1.954 2.6743 -0.6722 -0.7727 23260TIP3 OH226353 4.189 8.294 3.698 0.4914 0.1480 0.5539 23260TIP3 H126354 4.159 8.373 3.743 -1.7505 -0.9935 1.2011 23260TIP3 H226355 4.219 8.236 3.769 3.2704 0.7595 0.0140 23261TIP3 OH226356 0.322 3.711 2.276 -0.0302 0.1981 0.4026 23261TIP3 H126357 0.410 3.674 2.279 0.3157 0.5829 -2.4048 23261TIP3 H226358 0.334 3.799 2.241 -1.5085 0.2975 0.0796 23262TIP3 OH226359 6.238 2.267 8.122 -0.0103 0.2287 0.2714 23262TIP3 H126360 6.172 2.336 8.130 0.0262 0.1420 1.3884 23262TIP3 H226361 6.316 2.312 8.089 0.0841 0.7779 1.2158 23263TIP3 OH226362 0.941 2.675 0.260 -0.1798 -0.1802 -0.0050 23263TIP3 H126363 0.847 2.673 0.277 -0.0407 -0.1230 0.8009 23263TIP3 H226364 0.968 2.764 0.282 0.1893 -0.4071 0.4849 23264TIP3 OH226365 0.369 5.087 13.518 -0.5961 -0.6625 0.0672 23264TIP3 H126366 0.311 5.136 13.576 -0.1310 -1.0371 0.8659 23264TIP3 H226367 0.322 5.082 13.435 -1.2575 -0.0890 0.4022 23265TIP3 OH226368 0.849 7.903 12.510 0.3306 0.7449 0.7934 23265TIP3 H126369 0.896 7.958 12.572 -0.0818 0.9461 0.9341 23265TIP3 H226370 0.759 7.900 12.545 0.7615 -1.5796 1.8396 23266TIP3 OH226371 6.107 10.190 4.685 0.0627 0.4746 -0.9136 23266TIP3 H126372 6.200 10.200 4.705 0.2446 -2.8937 0.5910 23266TIP3 H226373 6.069 10.276 4.705 2.7002 1.7316 -0.8812 23267TIP3 OH226374 8.006 6.384 0.837 0.2439 -0.4503 -0.4963 23267TIP3 H126375 7.911 6.395 0.830 0.2952 0.6860 0.3961 23267TIP3 H226376 8.029 6.423 0.922 1.6055 -0.0506 -1.0218 23268TIP3 OH226377 2.089 3.834 3.794 -0.2458 0.5023 0.9012 23268TIP3 H126378 1.998 3.859 3.783 -0.4985 -0.1725 1.3662 23268TIP3 H226379 2.135 3.875 3.721 -1.1242 -0.2069 -0.0621 23269TIP3 OH226380 2.799 7.541 12.351 -0.1458 -0.4408 -0.0180 23269TIP3 H126381 2.888 7.511 12.367 -0.2669 -2.0245 -1.9734 23269TIP3 H226382 2.800 7.633 12.377 2.2823 -0.1923 -0.7206 23270TIP3 OH226383 2.308 3.876 12.188 0.2906 0.2738 -0.4210 23270TIP3 H126384 2.347 3.959 12.160 1.9160 -0.0179 0.8268 23270TIP3 H226385 2.302 3.824 12.108 -1.4809 1.8024 -1.3851 23271TIP3 OH226386 2.886 11.075 13.453 0.4032 -0.4018 -1.0183 23271TIP3 H126387 2.933 11.148 13.494 -0.4981 0.5288 -1.5818 23271TIP3 H226388 2.796 11.082 13.486 -0.0597 -0.3337 -2.2198 23272TIP3 OH226389 6.343 8.666 9.762 0.0881 0.3214 -0.1760 23272TIP3 H126390 6.249 8.678 9.769 -0.1454 0.0890 -2.2065 23272TIP3 H226391 6.364 8.691 9.672 1.5792 -1.7985 -0.5226 23273TIP3 OH226392 3.298 4.134 12.852 0.2425 -0.3987 -0.3993 23273TIP3 H126393 3.273 4.211 12.801 1.4893 -0.1014 -0.5858 23273TIP3 H226394 3.264 4.150 12.940 0.9980 0.6409 -0.2857 23274TIP3 OH226395 6.233 1.115 10.580 0.1241 -0.1232 -0.0724 23274TIP3 H126396 6.311 1.082 10.535 -0.1522 0.1720 -0.7758 23274TIP3 H226397 6.266 1.145 10.665 1.3880 2.8512 -1.4732 23275TIP3 OH226398 9.733 11.253 2.670 -0.4718 -0.3598 0.4785 23275TIP3 H126399 9.706 11.164 2.648 -0.1279 -0.4256 0.3125 23275TIP3 H226400 9.816 11.265 2.624 -0.6654 0.1527 0.2558 23276TIP3 OH226401 7.282 2.270 0.581 -0.2667 0.1711 -0.3155 23276TIP3 H126402 7.337 2.210 0.531 -0.7552 0.2814 -1.0012 23276TIP3 H226403 7.242 2.216 0.649 1.3571 0.2568 0.7763 23277TIP3 OH226404 7.249 4.111 3.373 0.3198 0.0593 0.3277 23277TIP3 H126405 7.233 4.020 3.396 2.1070 -0.6358 -0.9152 23277TIP3 H226406 7.169 4.140 3.330 -1.4519 0.0983 3.3973 23278TIP3 OH226407 0.634 0.311 10.551 0.1634 0.4340 0.4086 23278TIP3 H126408 0.598 0.370 10.617 2.7436 -0.5047 2.8063 23278TIP3 H226409 0.577 0.235 10.553 -0.2483 0.7496 0.9504 23279TIP3 OH226410 11.071 4.970 3.835 -0.7912 -0.1564 0.1144 23279TIP3 H126411 11.109 5.041 3.784 0.4795 -2.6145 -2.6423 23279TIP3 H226412 10.995 4.941 3.785 -0.7551 -1.3139 0.6925 23280TIP3 OH226413 9.786 10.565 4.954 0.6372 -0.2458 -0.4508 23280TIP3 H126414 9.734 10.633 4.995 -0.0591 -0.4671 -0.9430 23280TIP3 H226415 9.796 10.593 4.863 3.5001 1.0255 0.1597 23281TIP3 OH226416 5.597 4.703 4.282 0.2281 -0.0899 -0.1573 23281TIP3 H126417 5.624 4.611 4.277 -1.5346 -0.7109 0.8051 23281TIP3 H226418 5.622 4.731 4.370 0.3815 0.2257 -0.2989 23282TIP3 OH226419 11.485 10.495 3.426 -0.4263 -0.5038 0.3511 23282TIP3 H126420 11.481 10.589 3.443 -0.2161 -0.5512 0.6791 23282TIP3 H226421 11.408 10.476 3.373 -0.4088 -0.1275 0.1919 23283TIP3 OH226422 3.004 3.344 12.078 0.0092 -0.2757 -0.2698 23283TIP3 H126423 2.998 3.249 12.088 -1.3247 -0.2056 -0.1939 23283TIP3 H226424 3.020 3.377 12.166 0.7489 -0.4447 -0.3393 23284TIP3 OH226425 1.664 9.020 0.106 0.3928 0.0439 -0.9248 23284TIP3 H126426 1.597 9.084 0.129 0.1936 -0.7671 0.9522 23284TIP3 H226427 1.702 9.053 0.025 -0.3003 2.0604 -0.4904 23285TIP3 OH226428 0.570 7.149 0.862 -0.6176 0.4987 -0.2883 23285TIP3 H126429 0.589 7.243 0.867 0.5714 0.3400 -1.2024 23285TIP3 H226430 0.580 7.128 0.769 1.2543 -0.9089 0.1711 23286TIP3 OH226431 5.985 0.354 11.906 -0.2188 -0.4871 -0.3983 23286TIP3 H126432 5.923 0.353 11.978 -0.2931 -1.7120 -0.4605 23286TIP3 H226433 6.050 0.420 11.931 -0.5746 -0.4619 0.4914 23287TIP3 OH226434 11.024 7.632 1.217 0.5135 -0.8430 -0.1893 23287TIP3 H126435 10.952 7.642 1.155 0.0813 0.0950 0.4428 23287TIP3 H226436 10.996 7.564 1.277 -1.0531 1.2805 1.6421 23288TIP3 OH226437 7.001 11.110 11.895 0.0960 -0.0851 0.0271 23288TIP3 H126438 7.026 11.172 11.827 -1.0641 -0.8274 -1.0938 23288TIP3 H226439 7.068 11.122 11.963 0.9242 1.0899 -0.9533 23289TIP3 OH226440 6.899 3.180 12.082 0.0386 0.6194 0.0185 23289TIP3 H126441 6.974 3.227 12.045 1.5251 0.1524 2.2188 23289TIP3 H226442 6.844 3.248 12.121 -1.1377 1.0365 -2.2309 23290TIP3 OH226443 2.273 0.803 12.202 0.7463 0.2509 0.3126 23290TIP3 H126444 2.194 0.751 12.217 -0.3570 1.8733 0.3549 23290TIP3 H226445 2.311 0.766 12.123 -0.1059 -0.5047 0.2359 23291TIP3 OH226446 3.194 1.405 10.484 0.0564 0.3900 0.3170 23291TIP3 H126447 3.184 1.483 10.431 1.5581 0.9480 0.8041 23291TIP3 H226448 3.120 1.407 10.545 0.3759 1.7424 0.6946 23292TIP3 OH226449 1.103 8.975 0.007 -0.0163 0.0165 -0.2755 23292TIP3 H126450 1.076 8.920 -0.066 -2.2291 1.1995 -0.4503 23292TIP3 H226451 1.147 8.915 0.067 -1.7419 -1.8563 -0.7409 23293TIP3 OH226452 7.119 6.971 12.721 -0.3741 0.2479 -0.0305 23293TIP3 H126453 7.111 7.044 12.782 -2.6792 -1.5234 1.9353 23293TIP3 H226454 7.132 6.894 12.776 0.2443 -1.0905 -1.9480 23294TIP3 OH226455 3.748 0.651 12.018 0.6028 -0.1809 -0.0653 23294TIP3 H126456 3.753 0.697 11.934 0.6936 -1.0123 -0.5195 23294TIP3 H226457 3.826 0.680 12.066 1.4711 -1.0265 -0.9481 23295TIP3 OH226458 1.857 9.031 10.005 0.4414 0.6241 -0.1261 23295TIP3 H126459 1.910 8.971 10.057 -1.5552 -1.0618 0.0807 23295TIP3 H226460 1.792 9.065 10.066 0.1488 1.2481 -0.7712 23296TIP3 OH226461 0.368 8.846 2.206 0.0627 -0.0873 0.2161 23296TIP3 H126462 0.449 8.834 2.156 -1.2662 0.3980 -2.2645 23296TIP3 H226463 0.299 8.812 2.148 -1.6043 0.3402 1.8357 23297TIP3 OH226464 8.409 6.869 1.358 -0.0107 0.3959 -0.7481 23297TIP3 H126465 8.503 6.855 1.367 -0.0631 -0.9918 -2.0458 23297TIP3 H226466 8.381 6.807 1.291 -1.8230 0.9380 -0.5585 23298TIP3 OH226467 11.018 10.164 1.323 -0.6453 -0.3845 0.0186 23298TIP3 H126468 11.078 10.102 1.282 -0.4148 1.2833 -2.3842 23298TIP3 H226469 10.983 10.117 1.399 2.4525 -2.0018 0.6318 23299TIP3 OH226470 9.682 8.765 9.959 -0.3405 0.8148 -0.3777 23299TIP3 H126471 9.615 8.750 10.026 0.4983 1.4404 0.6221 23299TIP3 H226472 9.640 8.825 9.897 -0.9197 0.7177 -0.0903 23300TIP3 OH226473 1.847 0.189 12.825 0.2331 -0.1731 -0.4451 23300TIP3 H126474 1.766 0.192 12.775 -0.5580 1.6816 0.8360 23300TIP3 H226475 1.915 0.170 12.760 -1.0284 -0.2210 -1.7950 23301TIP3 OH226476 2.547 2.519 4.655 0.0799 -0.0625 -0.0647 23301TIP3 H126477 2.575 2.451 4.594 -0.5667 1.3369 -2.0060 23301TIP3 H226478 2.610 2.514 4.727 0.9175 -1.7071 -0.8598 23302TIP3 OH226479 8.018 4.822 13.149 -0.0365 0.0530 -0.3830 23302TIP3 H126480 8.002 4.748 13.207 -0.7292 1.7688 1.7498 23302TIP3 H226481 7.935 4.837 13.104 -0.0858 -0.0972 -0.3404 23303TIP3 OH226482 8.262 4.197 9.798 -0.0137 -0.2928 -0.1545 23303TIP3 H126483 8.263 4.250 9.878 -0.0897 1.9786 -1.5803 23303TIP3 H226484 8.337 4.228 9.748 -1.0332 -0.3565 -1.7807 23304TIP3 OH226485 5.223 7.823 10.060 -0.1102 -0.0707 -0.1497 23304TIP3 H126486 5.174 7.747 10.092 -0.6528 0.4799 0.3461 23304TIP3 H226487 5.254 7.796 9.974 -1.0256 -0.5560 -0.3495 23305TIP3 OH226488 7.769 4.763 13.013 -0.0503 -0.6881 -0.4598 23305TIP3 H126489 7.710 4.753 13.087 -1.2473 -0.4577 -1.3645 23305TIP3 H226490 7.716 4.743 12.936 1.1719 -0.9318 -1.2668 23306TIP3 OH226491 2.888 2.061 8.382 -0.5841 0.4253 -0.3772 23306TIP3 H126492 2.842 2.145 8.373 -1.3981 -0.0563 -0.8192 23306TIP3 H226493 2.820 1.995 8.370 0.1086 -0.3103 -0.3534 23307TIP3 OH226494 2.513 4.255 11.106 0.6118 0.4980 0.1762 23307TIP3 H126495 2.494 4.318 11.036 1.0319 0.5846 0.1374 23307TIP3 H226496 2.441 4.266 11.168 0.2414 0.4266 -0.2380 23308TIP3 OH226497 11.033 4.323 3.242 0.2680 -0.0812 -0.5663 23308TIP3 H126498 10.975 4.398 3.256 -0.1456 -0.4487 -0.2690 23308TIP3 H226499 11.075 4.309 3.327 1.4819 0.7331 -1.0064 23309TIP3 OH226500 8.680 4.278 13.230 -0.5732 0.0847 0.7037 23309TIP3 H126501 8.641 4.364 13.214 -1.7504 -0.6094 -0.3448 23309TIP3 H226502 8.731 4.260 13.151 0.8693 0.4250 1.5296 23310TIP3 OH226503 6.050 7.394 2.125 -0.0777 0.3648 0.2675 23310TIP3 H126504 6.052 7.401 2.220 0.2510 -0.9027 0.3648 23310TIP3 H226505 6.055 7.485 2.094 1.1119 0.7290 1.4428 23311TIP3 OH226506 10.782 10.780 9.807 0.3117 -0.4200 -0.0198 23311TIP3 H126507 10.738 10.860 9.836 -0.0210 -0.7220 0.3340 23311TIP3 H226508 10.860 10.774 9.861 -0.1473 -0.8173 0.6152 23312TIP3 OH226509 0.251 10.786 12.091 0.0278 0.5001 0.7051 23312TIP3 H126510 0.200 10.828 12.160 1.0909 1.9809 0.6308 23312TIP3 H226511 0.187 10.759 12.026 -0.6132 3.3713 0.0492 23313TIP3 OH226512 11.566 9.098 4.245 -0.1220 0.8596 0.0376 23313TIP3 H126513 11.596 9.185 4.219 -1.7164 1.3838 -0.1525 23313TIP3 H226514 11.643 9.056 4.282 1.1456 1.6850 -1.5395 23314TIP3 OH226515 5.774 8.487 1.441 -0.2656 -0.8985 0.3684 23314TIP3 H126516 5.772 8.454 1.351 -2.4233 -1.3120 0.5093 23314TIP3 H226517 5.862 8.465 1.473 0.2840 -1.4097 -1.3777 23315TIP3 OH226518 1.993 7.919 4.755 0.4092 -0.3897 0.3275 23315TIP3 H126519 2.034 7.837 4.781 -0.6980 -0.8732 0.5917 23315TIP3 H226520 1.938 7.896 4.680 1.6593 0.5140 -0.9283 23316TIP3 OH226521 6.667 1.370 12.854 0.0642 -0.1775 0.2587 23316TIP3 H126522 6.651 1.350 12.946 0.8939 -0.9302 0.2556 23316TIP3 H226523 6.738 1.310 12.828 0.4725 0.6496 -0.6211 23317TIP3 OH226524 5.591 11.053 12.724 0.2201 0.0776 0.3981 23317TIP3 H126525 5.496 11.057 12.713 0.1844 -0.5741 0.4378 23317TIP3 H226526 5.605 10.993 12.798 0.7072 -0.9670 -0.5085 23318TIP3 OH226527 10.981 7.012 0.882 -0.0472 0.0649 0.1379 23318TIP3 H126528 10.957 7.039 0.794 0.6247 1.3711 0.3329 23318TIP3 H226529 10.904 7.035 0.935 -0.1780 -0.0684 0.0060 23319TIP3 OH226530 1.070 7.443 11.557 0.4755 -0.1433 0.1757 23319TIP3 H126531 0.985 7.405 11.581 0.5652 -0.7028 -0.3672 23319TIP3 H226532 1.051 7.534 11.536 0.3035 0.2256 1.8035 23320TIP3 OH226533 10.796 7.008 9.454 -0.3277 -0.2683 -0.5000 23320TIP3 H126534 10.741 6.931 9.441 -0.0027 -0.4521 -0.8054 23320TIP3 H226535 10.786 7.059 9.374 -2.6925 1.4123 0.7388 23321TIP3 OH226536 9.856 2.990 4.028 -0.1843 -0.7281 -0.2548 23321TIP3 H126537 9.804 3.006 4.106 0.1345 1.8791 -0.4895 23321TIP3 H226538 9.925 2.931 4.056 -0.0965 0.1296 1.4256 23322TIP3 OH226539 11.054 9.880 10.111 -0.6739 -0.9370 0.1779 23322TIP3 H126540 11.011 9.910 10.031 0.4650 -0.5904 -0.3240 23322TIP3 H226541 11.006 9.923 10.182 -0.0417 0.8849 -0.4518 23323TIP3 OH226542 8.241 0.405 12.601 0.7985 0.7404 -0.0521 23323TIP3 H126543 8.170 0.377 12.543 0.9689 -0.3030 0.2103 23323TIP3 H226544 8.217 0.494 12.627 -0.7877 0.1651 0.6046 23324TIP3 OH226545 1.864 0.544 11.591 0.1906 0.4210 -0.0076 23324TIP3 H126546 1.813 0.556 11.511 -2.7394 -1.4762 1.3925 23324TIP3 H226547 1.840 0.620 11.646 -0.7077 -0.1416 0.4040 23325TIP3 OH226548 7.981 7.810 11.463 -0.4554 0.0395 0.4055 23325TIP3 H126549 7.898 7.824 11.509 -1.8600 -0.6350 -1.7742 23325TIP3 H226550 8.009 7.723 11.490 -2.4688 -1.3521 -1.5987 23326TIP3 OH226551 5.872 10.309 12.508 -0.1203 -0.0392 -0.3110 23326TIP3 H126552 5.819 10.363 12.450 0.2250 0.5801 -0.0634 23326TIP3 H226553 5.893 10.232 12.456 -0.2753 0.2555 -0.8211 23327TIP3 OH226554 2.513 10.552 12.868 0.0579 0.2861 -0.1175 23327TIP3 H126555 2.425 10.579 12.896 0.3702 0.1395 1.0759 23327TIP3 H226556 2.572 10.600 12.925 0.8751 1.9174 -2.2355 23328TIP3 OH226557 0.251 10.216 1.451 0.7793 0.2743 0.1954 23328TIP3 H126558 0.319 10.211 1.519 1.2553 0.2217 -0.2792 23328TIP3 H226559 0.282 10.284 1.391 0.9775 -0.5199 -0.6236 23329TIP3 OH226560 0.095 6.434 9.455 -0.1232 0.5502 0.2045 23329TIP3 H126561 0.021 6.474 9.499 -0.0696 1.9776 -0.9418 23329TIP3 H226562 0.138 6.506 9.408 0.5859 -0.6580 -1.0865 23330TIP3 OH226563 7.628 10.951 2.229 0.2094 0.9023 0.5400 23330TIP3 H126564 7.588 11.004 2.161 1.0704 -0.1685 -0.8650 23330TIP3 H226565 7.712 10.923 2.192 0.3441 -0.3827 1.7100 23331TIP3 OH226566 4.458 6.325 2.417 0.0633 -0.2324 0.2425 23331TIP3 H126567 4.497 6.255 2.470 0.6757 0.4227 0.6742 23331TIP3 H226568 4.469 6.296 2.327 0.8814 -0.4100 0.3914 23332TIP3 OH226569 10.337 3.333 0.656 0.0004 0.4628 -0.0466 23332TIP3 H126570 10.355 3.414 0.704 -1.4021 0.8737 -0.1694 23332TIP3 H226571 10.241 3.328 0.653 0.0576 -0.2212 -1.6951 23333TIP3 OH226572 0.611 2.742 13.529 -0.2068 -0.4440 0.2294 23333TIP3 H126573 0.685 2.685 13.509 0.1236 0.2192 -0.4846 23333TIP3 H226574 0.641 2.830 13.506 -0.5634 0.0909 1.6779 23334TIP3 OH226575 5.919 8.249 12.576 -0.2538 0.4300 0.0348 23334TIP3 H126576 5.979 8.324 12.575 0.5715 -0.2210 0.0383 23334TIP3 H226577 5.844 8.280 12.626 0.8677 0.6578 1.6449 23335TIP3 OH226578 0.046 7.632 12.994 -0.1294 0.0144 -0.5660 23335TIP3 H126579 -0.022 7.694 13.021 -0.7698 -0.2131 -1.6155 23335TIP3 H226580 0.024 7.551 13.040 -0.0599 0.1860 -0.2272 23336TIP3 OH226581 8.709 3.395 9.551 0.4531 -0.1278 -0.0530 23336TIP3 H126582 8.706 3.382 9.456 -1.2464 0.0397 -0.0531 23336TIP3 H226583 8.651 3.327 9.586 1.8898 -0.8773 0.9745 23337TIP3 OH226584 6.529 6.920 11.143 -0.4378 0.0314 0.4239 23337TIP3 H126585 6.542 6.999 11.195 0.4351 0.7982 -0.9076 23337TIP3 H226586 6.506 6.952 11.056 -0.1614 -1.1752 -0.1123 23338TIP3 OH226587 4.080 6.429 0.945 0.2748 0.9054 0.6692 23338TIP3 H126588 4.104 6.364 1.011 1.0135 -0.0928 -0.5279 23338TIP3 H226589 4.008 6.389 0.896 -0.3653 1.6943 0.9313 23339TIP3 OH226590 11.087 10.638 2.197 0.2425 0.3198 -0.2418 23339TIP3 H126591 11.133 10.687 2.129 -1.2470 0.4294 -1.2277 23339TIP3 H226592 11.053 10.705 2.256 -0.4372 0.4006 -0.7071 23340TIP3 OH226593 4.591 0.898 2.959 0.0824 0.1518 -0.2325 23340TIP3 H126594 4.560 0.947 3.035 1.0338 0.4616 -0.0294 23340TIP3 H226595 4.660 0.953 2.922 -0.9788 0.4483 -1.8734 23341TIP3 OH226596 4.092 8.736 3.058 -0.4891 0.2459 -0.2674 23341TIP3 H126597 4.034 8.682 3.004 -2.8311 0.7520 1.5746 23341TIP3 H226598 4.141 8.673 3.111 0.7835 -0.1933 -1.8866 23342TIP3 OH226599 10.143 5.374 11.686 0.3746 -0.6963 0.0323 23342TIP3 H126600 10.079 5.405 11.750 1.1658 1.8631 -0.2880 23342TIP3 H226601 10.122 5.282 11.674 -2.3425 -0.3024 0.9742 23343TIP3 OH226602 0.588 8.596 11.264 -0.4093 -0.3287 0.2982 23343TIP3 H126603 0.661 8.623 11.208 0.8335 -1.5568 1.2363 23343TIP3 H226604 0.522 8.563 11.203 -0.4159 1.2355 -0.5983 23344TIP3 OH226605 6.334 10.001 1.147 -0.7513 0.3916 0.4058 23344TIP3 H126606 6.319 9.907 1.159 3.0394 -0.2520 1.2989 23344TIP3 H226607 6.285 10.042 1.219 -0.7792 -1.0887 1.2810 23345TIP3 OH226608 3.394 9.119 13.004 0.5336 -0.0800 -0.4244 23345TIP3 H126609 3.442 9.134 12.923 -0.3759 0.2273 -0.9286 23345TIP3 H226610 3.326 9.056 12.981 -0.3347 0.7244 -0.1593 23346TIP3 OH226611 2.748 5.116 2.885 -0.5492 -0.3187 0.2704 23346TIP3 H126612 2.680 5.073 2.833 -1.1408 -0.2744 0.9889 23346TIP3 H226613 2.830 5.087 2.846 -0.9729 0.5219 -1.3401 23347TIP3 OH226614 8.665 6.247 3.301 -0.4782 -0.2147 -0.1815 23347TIP3 H126615 8.756 6.264 3.278 -0.1954 -2.2626 -0.7354 23347TIP3 H226616 8.668 6.219 3.393 -0.2447 -2.1765 -0.7398 23348TIP3 OH226617 8.844 2.780 3.484 0.5072 0.0210 0.2277 23348TIP3 H126618 8.873 2.794 3.574 -1.8208 0.1827 1.0122 23348TIP3 H226619 8.857 2.687 3.468 1.6666 0.1360 0.4216 23349TIP3 OH226620 8.694 0.309 10.964 0.0433 0.4386 -0.0905 23349TIP3 H126621 8.779 0.266 10.954 -1.1183 -1.4634 -3.7085 23349TIP3 H226622 8.633 0.251 10.919 -2.9110 2.6311 0.7793 23350TIP3 OH226623 5.130 10.043 11.475 -0.4099 0.4344 0.4285 23350TIP3 H126624 5.141 10.135 11.500 1.4219 0.4177 -0.1725 23350TIP3 H226625 5.185 9.995 11.537 -0.2812 -0.1170 -0.1053 23351TIP3 OH226626 5.145 6.639 10.465 -0.4559 0.7694 -0.0468 23351TIP3 H126627 5.119 6.617 10.554 0.6822 0.6571 0.2743 23351TIP3 H226628 5.237 6.611 10.459 -0.0350 2.2057 -0.7395 23352TIP3 OH226629 11.190 6.014 0.701 0.0812 -0.7831 -0.0729 23352TIP3 H126630 11.256 6.074 0.666 -0.4104 0.1322 0.4977 23352TIP3 H226631 11.124 6.072 0.740 0.3622 -1.7113 1.9091 23353TIP3 OH226632 4.213 9.427 2.660 0.0612 -0.1265 0.0413 23353TIP3 H126633 4.228 9.398 2.570 -0.1012 1.7775 -0.6471 23353TIP3 H226634 4.300 9.446 2.694 -0.0015 1.4147 -0.5641 23354TIP3 OH226635 6.750 0.434 1.571 -0.1835 0.5181 0.5850 23354TIP3 H126636 6.791 0.373 1.632 -1.2117 0.2081 0.9992 23354TIP3 H226637 6.685 0.382 1.525 -0.1176 0.9880 -0.0537 23355TIP3 OH226638 10.215 0.441 2.671 -0.4706 0.3995 0.2652 23355TIP3 H126639 10.266 0.514 2.707 -0.3482 0.8257 -0.7416 23355TIP3 H226640 10.278 0.388 2.623 -0.8928 0.6985 -0.6317 23356TIP3 OH226641 11.035 9.343 10.862 -0.1080 0.5545 0.0174 23356TIP3 H126642 11.086 9.267 10.834 -0.4457 0.3022 0.0721 23356TIP3 H226643 11.096 9.417 10.856 0.3296 0.2224 0.3135 23357TIP3 OH226644 7.108 9.875 9.110 0.0960 -1.0934 0.2681 23357TIP3 H126645 7.141 9.881 9.020 -2.0662 -0.7813 -0.5484 23357TIP3 H226646 7.070 9.961 9.127 1.2212 -0.8537 1.8432 23358TIP3 OH226647 3.564 2.547 8.365 -0.0456 -0.0896 0.2098 23358TIP3 H126648 3.531 2.504 8.444 -1.2594 1.8559 0.8379 23358TIP3 H226649 3.486 2.562 8.312 0.2602 1.5945 0.1876 23359TIP3 OH226650 6.287 7.598 13.120 -0.0683 0.2279 -0.5238 23359TIP3 H126651 6.220 7.650 13.164 -2.6439 -1.9308 -1.5820 23359TIP3 H226652 6.269 7.610 13.027 1.2308 -0.1855 -0.8485 23360TIP3 OH226653 1.775 0.688 2.177 0.5547 0.4846 -0.8670 23360TIP3 H126654 1.722 0.724 2.248 0.9807 1.4457 -1.0288 23360TIP3 H226655 1.731 0.716 2.097 0.1118 -0.5422 -1.0008 23361TIP3 OH226656 4.447 5.409 12.785 -0.4357 -0.1867 -0.0103 23361TIP3 H126657 4.428 5.379 12.874 -0.4800 -1.3565 -0.3963 23361TIP3 H226658 4.484 5.332 12.741 -0.1777 0.4451 -0.9314 23362TIP3 OH226659 4.980 3.431 11.890 0.6402 0.1165 0.6049 23362TIP3 H126660 4.921 3.504 11.911 0.5457 -0.4329 2.3846 23362TIP3 H226661 4.921 3.357 11.874 0.7943 -0.3115 1.8982 23363TIP3 OH226662 7.473 0.575 2.972 0.0626 -0.3140 0.6926 23363TIP3 H126663 7.514 0.591 2.887 0.8029 -1.7983 0.7261 23363TIP3 H226664 7.407 0.508 2.955 1.4258 -1.9666 1.5193 23364TIP3 OH226665 3.879 5.277 2.795 0.2758 -0.3556 0.0849 23364TIP3 H126666 3.899 5.228 2.876 -0.0882 -0.6809 -0.0205 23364TIP3 H226667 3.962 5.318 2.772 0.6143 -0.9917 0.1353 23365TIP3 OH226668 7.106 3.361 10.828 0.0869 -0.0408 -0.0221 23365TIP3 H126669 7.140 3.354 10.917 0.9088 0.6051 -0.2758 23365TIP3 H226670 7.175 3.406 10.779 -0.0579 -0.9814 -1.1467 23366TIP3 OH226671 10.226 9.296 8.474 -0.7651 0.5886 0.3750 23366TIP3 H126672 10.229 9.339 8.389 -1.0681 -1.0495 -0.5124 23366TIP3 H226673 10.236 9.203 8.454 -2.1650 0.0286 2.0081 23367TIP3 OH226674 9.770 3.503 10.595 0.4208 0.9329 -0.2646 23367TIP3 H126675 9.798 3.570 10.657 0.4988 0.1862 0.5267 23367TIP3 H226676 9.851 3.476 10.550 1.0896 -1.2612 2.0571 23368TIP3 OH226677 11.380 6.711 10.058 0.1937 -0.2432 0.1121 23368TIP3 H126678 11.364 6.659 9.980 -0.3943 2.4180 -1.6903 23368TIP3 H226679 11.293 6.727 10.095 0.3341 -0.2615 0.4559 23369TIP3 OH226680 4.043 2.018 1.715 -0.2020 -0.3078 -0.2922 23369TIP3 H126681 4.129 2.014 1.672 0.6820 -2.7705 1.4823 23369TIP3 H226682 3.989 1.955 1.666 -0.4636 -0.0941 -0.2845 23370TIP3 OH226683 6.666 3.306 1.654 -0.0128 -0.0280 -0.3926 23370TIP3 H126684 6.618 3.304 1.572 -1.8311 -1.9466 0.6210 23370TIP3 H226685 6.679 3.214 1.677 -1.8531 0.3139 2.6378 23371TIP3 OH226686 9.974 8.436 1.574 -0.4700 -0.1554 -0.3168 23371TIP3 H126687 9.903 8.414 1.514 0.7461 -2.7368 -0.9176 23371TIP3 H226688 10.052 8.398 1.535 0.7216 -0.0792 1.8465 23372TIP3 OH226689 7.775 1.348 3.993 -0.9809 -0.1824 -0.8514 23372TIP3 H126690 7.843 1.297 3.949 2.1897 0.2500 3.0083 23372TIP3 H226691 7.793 1.439 3.970 -0.9132 -0.1449 -0.6546 23373TIP3 OH226692 8.420 4.601 12.162 0.4567 -0.4941 -0.3663 23373TIP3 H126693 8.499 4.556 12.192 -0.3420 -3.0857 -1.8502 23373TIP3 H226694 8.368 4.612 12.242 1.1959 -1.1886 0.2374 23374TIP3 OH226695 4.250 3.673 2.242 0.8867 0.1553 -0.9234 23374TIP3 H126696 4.155 3.671 2.255 0.8238 -0.6735 -1.4728 23374TIP3 H226697 4.267 3.761 2.208 0.2884 0.2183 -1.0735 23375TIP3 OH226698 5.868 1.167 12.886 0.4921 0.1767 -0.0520 23375TIP3 H126699 5.910 1.085 12.911 -1.2919 -0.4566 1.0471 23375TIP3 H226700 5.824 1.197 12.966 -0.2709 1.3319 -0.8710 23376TIP3 OH226701 2.819 9.623 11.239 0.0867 -0.1363 -0.4067 23376TIP3 H126702 2.907 9.596 11.210 0.4238 2.0230 -1.5961 23376TIP3 H226703 2.835 9.687 11.308 -0.6790 -1.7775 1.4194 23377TIP3 OH226704 6.265 8.276 12.795 -0.1655 0.2988 -0.2271 23377TIP3 H126705 6.211 8.198 12.807 0.1715 0.3178 1.8965 23377TIP3 H226706 6.204 8.349 12.806 -0.0417 0.3079 0.5171 23378TIP3 OH226707 7.277 9.374 11.477 0.2072 -0.6383 -0.3747 23378TIP3 H126708 7.211 9.397 11.411 0.6436 0.9109 -0.3055 23378TIP3 H226709 7.354 9.349 11.425 1.6511 3.5782 -0.7044 23379TIP3 OH226710 9.030 2.070 13.206 0.5696 0.2386 0.0007 23379TIP3 H126711 9.056 2.064 13.114 0.2939 0.4334 -0.0901 23379TIP3 H226712 8.999 1.982 13.227 -1.5058 0.7378 -0.7407 23380TIP3 OH226713 4.285 8.461 13.356 0.2908 0.6329 -0.4354 23380TIP3 H126714 4.198 8.480 13.392 0.1583 -1.5754 0.6056 23380TIP3 H226715 4.303 8.533 13.296 -2.5976 0.7650 -1.2981 23381TIP3 OH226716 7.994 0.948 13.123 0.2730 -0.6512 -0.3557 23381TIP3 H126717 8.018 0.961 13.031 -0.0443 -0.1892 -0.3744 23381TIP3 H226718 7.922 1.009 13.138 0.3513 -0.6949 0.2145 23382TIP3 OH226719 7.769 2.146 1.351 -0.8510 -0.6539 0.1299 23382TIP3 H126720 7.839 2.177 1.293 -1.6303 0.1944 -0.3882 23382TIP3 H226721 7.812 2.132 1.435 0.0658 -0.7647 -0.3371 23383TIP3 OH226722 10.902 5.326 3.883 0.2282 0.1425 -0.0948 23383TIP3 H126723 10.987 5.326 3.839 -0.1005 0.2855 -0.7384 23383TIP3 H226724 10.913 5.388 3.955 0.3970 0.8570 -0.7178 23384TIP3 OH226725 6.811 3.210 0.947 0.4145 0.7982 -0.4395 23384TIP3 H126726 6.757 3.276 0.990 -0.2142 0.3615 -0.5347 23384TIP3 H226727 6.768 3.196 0.862 0.6671 0.4370 -0.5120 23385TIP3 OH226728 1.267 9.751 10.203 -0.0379 0.7012 0.0755 23385TIP3 H126729 1.280 9.728 10.111 -2.0178 0.8209 -0.2856 23385TIP3 H226730 1.227 9.673 10.242 0.5287 0.7507 0.7662 23386TIP3 OH226731 11.592 8.558 13.034 -0.2170 0.0591 0.1038 23386TIP3 H126732 11.662 8.495 13.049 -0.6438 -0.0895 1.5868 23386TIP3 H226733 11.512 8.511 13.055 -0.5973 0.8638 0.4975 23387TIP3 OH226734 5.951 3.315 3.132 0.0628 -0.1327 0.1926 23387TIP3 H126735 5.880 3.370 3.099 1.0780 0.2765 -1.4203 23387TIP3 H226736 5.975 3.354 3.216 -0.1547 1.0654 -0.2829 23388TIP3 OH226737 7.130 7.317 13.305 -0.3638 0.7625 0.0297 23388TIP3 H126738 7.060 7.265 13.266 0.8050 -0.2352 -0.8049 23388TIP3 H226739 7.088 7.400 13.329 -1.6253 0.5335 -1.2549 23389TIP3 OH226740 11.376 11.420 10.089 0.4918 0.6634 -0.1861 23389TIP3 H126741 11.461 11.411 10.046 -0.5446 -1.1976 -2.0138 23389TIP3 H226742 11.341 11.331 10.091 -0.7563 1.1347 2.0041 23390TIP3 OH226743 11.571 8.494 12.136 0.0706 -0.3261 -0.4155 23390TIP3 H126744 11.666 8.491 12.130 0.1365 -0.8823 0.6952 23390TIP3 H226745 11.541 8.414 12.094 0.0700 -0.0291 -0.9934 23391TIP3 OH226746 11.060 6.440 1.985 -0.0447 -0.2773 0.1218 23391TIP3 H126747 11.127 6.413 1.922 0.5182 -1.7508 1.2917 23391TIP3 H226748 11.105 6.505 2.041 -0.6226 1.2307 -1.0993 23392TIP3 OH226749 1.850 7.406 5.164 0.0870 -0.3095 -0.0067 23392TIP3 H126750 1.945 7.415 5.159 -0.0766 0.9001 -2.0556 23392TIP3 H226751 1.831 7.324 5.119 0.1200 -0.2722 -0.0877 23393TIP3 OH226752 1.734 5.223 1.650 0.0960 0.9016 0.5758 23393TIP3 H126753 1.772 5.308 1.671 1.1024 0.6173 -0.0271 23393TIP3 H226754 1.807 5.171 1.618 -1.0241 0.8196 -2.1643 23394TIP3 OH226755 2.245 5.984 13.499 -0.1783 0.3472 -0.2656 23394TIP3 H126756 2.205 6.071 13.500 -1.1341 -0.0757 -0.3666 23394TIP3 H226757 2.198 5.935 13.567 -0.4772 -0.4297 -0.9955 23395TIP3 OH226758 5.875 10.745 1.337 0.1278 0.0426 0.3606 23395TIP3 H126759 5.900 10.772 1.426 0.8662 1.6460 -0.2901 23395TIP3 H226760 5.957 10.748 1.287 -0.6820 1.9228 -0.9911 23396TIP3 OH226761 10.487 3.390 3.997 -0.0623 -0.0902 0.2517 23396TIP3 H126762 10.566 3.363 4.044 1.4616 0.2093 -1.9725 23396TIP3 H226763 10.430 3.313 3.999 1.9590 -1.7469 -1.3735 23397TIP3 OH226764 2.111 4.243 12.526 0.0863 0.0865 -0.2053 23397TIP3 H126765 2.057 4.195 12.589 0.9534 0.4203 0.8264 23397TIP3 H226766 2.152 4.176 12.472 -0.3551 -0.2213 -0.1649 23398TIP3 OH226767 7.892 6.187 3.701 0.2043 0.0510 0.1493 23398TIP3 H126768 7.902 6.264 3.645 -0.1058 1.9302 2.5093 23398TIP3 H226769 7.825 6.134 3.657 1.0133 0.6656 -1.9583 23399TIP3 OH226770 8.945 9.684 12.197 -0.0216 -0.7683 -0.0187 23399TIP3 H126771 9.030 9.641 12.204 0.9844 1.1741 0.3739 23399TIP3 H226772 8.957 9.752 12.131 -0.6825 0.7709 1.3749 23400TIP3 OH226773 11.183 7.552 10.415 -0.1046 -0.5516 0.6094 23400TIP3 H126774 11.239 7.524 10.342 -0.3134 0.5487 0.0069 23400TIP3 H226775 11.244 7.568 10.487 0.3281 0.1666 0.1022 23401TIP3 OH226776 11.114 9.177 4.372 -0.6582 -0.3801 0.0429 23401TIP3 H126777 11.180 9.108 4.358 1.2505 1.1410 1.1431 23401TIP3 H226778 11.093 9.171 4.465 0.9190 1.6300 0.5938 23402TIP3 OH226779 6.293 8.740 2.744 0.0563 -0.3207 0.2047 23402TIP3 H126780 6.295 8.656 2.697 -0.7026 0.1679 -0.7399 23402TIP3 H226781 6.225 8.728 2.810 -2.1751 0.4401 -1.7891 23403TIP3 OH226782 4.999 11.395 4.133 0.1229 -0.0338 -0.1644 23403TIP3 H126783 5.080 11.400 4.184 -1.1285 0.9456 1.8678 23403TIP3 H226784 5.016 11.329 4.066 2.2754 -0.5275 0.8032 23404TIP3 OH226785 8.434 7.355 0.803 -0.1257 -0.2601 0.3454 23404TIP3 H126786 8.525 7.347 0.831 -0.6298 -0.6659 1.9999 23404TIP3 H226787 8.399 7.427 0.855 -0.7679 -0.1428 -0.2357 23405TIP3 OH226788 10.565 9.080 1.077 -0.2468 -0.5807 -0.2265 23405TIP3 H126789 10.500 9.029 1.127 -0.2738 -0.2548 0.0762 23405TIP3 H226790 10.649 9.059 1.118 -0.3689 0.3610 0.5317 23406TIP3 OH226791 9.802 3.260 3.135 -0.2836 -0.3198 -0.0872 23406TIP3 H126792 9.715 3.234 3.103 -0.8937 1.0621 0.3932 23406TIP3 H226793 9.846 3.293 3.057 -0.1974 -0.9558 -0.3195 23407TIP3 OH226794 7.735 3.130 9.400 -0.5331 -0.9412 0.3982 23407TIP3 H126795 7.723 3.199 9.465 1.5929 -1.2563 1.1895 23407TIP3 H226796 7.646 3.100 9.381 -1.2621 -0.7446 3.0554 23408TIP3 OH226797 1.959 7.118 2.763 0.0158 -0.1639 -0.2163 23408TIP3 H126798 1.974 7.208 2.736 1.5509 -0.7475 -1.4416 23408TIP3 H226799 1.870 7.118 2.797 0.9810 2.4753 2.7758 23409TIP3 OH226800 6.078 6.426 0.744 0.1417 -0.4051 -0.6481 23409TIP3 H126801 6.036 6.467 0.668 1.0193 -0.6159 -1.2547 23409TIP3 H226802 6.013 6.435 0.814 0.0730 1.4711 -0.9168 23410TIP3 OH226803 10.729 1.360 12.710 -0.0622 0.1319 -0.3328 23410TIP3 H126804 10.824 1.368 12.723 -0.1953 -1.4687 2.0635 23410TIP3 H226805 10.700 1.451 12.698 1.3585 1.0890 2.4768 23411TIP3 OH226806 11.141 1.418 4.232 -0.1351 -0.3414 0.4591 23411TIP3 H126807 11.083 1.407 4.307 1.8605 0.1947 2.1589 23411TIP3 H226808 11.142 1.513 4.217 -0.1738 -0.4079 0.0211 23412TIP3 OH226809 10.249 3.397 1.148 0.7558 0.4068 0.1617 23412TIP3 H126810 10.335 3.407 1.190 0.7991 -0.0750 0.1980 23412TIP3 H226811 10.188 3.385 1.221 0.6974 0.4891 0.1260 23413TIP3 OH226812 7.402 7.043 3.147 -0.0036 0.7068 -0.3823 23413TIP3 H126813 7.451 6.976 3.196 -0.7776 0.5920 0.2555 23413TIP3 H226814 7.322 7.056 3.198 0.3841 2.5462 -0.1608 23414TIP3 OH226815 2.321 6.078 1.202 0.1728 -0.2748 0.4052 23414TIP3 H126816 2.382 6.086 1.128 -1.0201 1.5277 -0.4492 23414TIP3 H226817 2.293 6.168 1.219 -0.3134 -0.7668 2.4638 23415TIP3 OH226818 5.841 8.517 11.599 0.4695 -0.3110 0.1621 23415TIP3 H126819 5.900 8.586 11.569 -1.1255 0.7099 -0.7398 23415TIP3 H226820 5.791 8.557 11.670 -0.4691 -0.5195 -0.3675 23416TIP3 OH226821 1.672 10.736 0.041 -0.6000 -0.3690 -0.0790 23416TIP3 H126822 1.767 10.745 0.026 -0.4337 -1.3115 0.3530 23416TIP3 H226823 1.665 10.672 0.111 -1.6166 -1.8945 -1.5020 23417TIP3 OH226824 3.187 8.985 12.837 -0.0681 0.4122 -0.0116 23417TIP3 H126825 3.121 9.040 12.794 1.0204 2.9015 1.3077 23417TIP3 H226826 3.137 8.913 12.876 -1.9913 2.0106 0.6337 23418TIP3 OH226827 11.475 4.808 1.228 -0.0654 0.2277 0.1364 23418TIP3 H126828 11.412 4.798 1.299 0.0154 0.6598 0.2698 23418TIP3 H226829 11.434 4.870 1.168 -1.0121 -1.5805 -1.1898 23419TIP3 OH226830 1.927 4.229 4.630 0.4775 0.0489 0.2627 23419TIP3 H126831 1.874 4.306 4.611 0.4131 -0.1052 -0.2110 23419TIP3 H226832 1.866 4.156 4.626 0.7333 -0.1429 -0.4082 23420TIP3 OH226833 1.741 10.070 3.305 0.4134 -0.3297 0.2389 23420TIP3 H126834 1.739 10.106 3.216 -0.4300 -2.7627 -0.7886 23420TIP3 H226835 1.834 10.072 3.329 0.7401 -0.2882 -0.9590 23421TIP3 OH226836 5.234 0.503 0.030 -0.3350 -0.0883 0.2620 23421TIP3 H126837 5.314 0.534 -0.013 -1.3187 0.7392 -1.0385 23421TIP3 H226838 5.256 0.414 0.057 0.0693 -1.0860 -2.8983 23422TIP3 OH226839 4.306 3.471 12.023 -0.8704 -0.0335 0.3795 23422TIP3 H126840 4.240 3.525 11.980 -0.8085 -0.9765 -0.9621 23422TIP3 H226841 4.256 3.399 12.061 -0.7043 -0.3550 -0.0021 23423TIP3 OH226842 5.619 9.633 2.767 -0.5478 -0.1661 0.3616 23423TIP3 H126843 5.597 9.564 2.705 -3.1754 0.5394 0.3783 23423TIP3 H226844 5.673 9.695 2.717 1.5359 -1.9538 0.2522 23424TIP3 OH226845 8.712 8.519 10.811 0.2852 -0.1215 0.5134 23424TIP3 H126846 8.727 8.468 10.732 -0.6481 -0.1610 0.3482 23424TIP3 H226847 8.800 8.536 10.846 0.7312 0.2702 -0.7587 23425TIP3 OH226848 1.798 9.957 1.234 -0.0418 0.0798 -0.3724 23425TIP3 H126849 1.887 9.961 1.269 -0.9133 -1.4826 2.2680 23425TIP3 H226850 1.769 9.868 1.252 -1.4340 -0.1568 -3.2123 23426TIP3 OH226851 8.897 9.815 8.600 -0.5196 0.7069 -0.2506 23426TIP3 H126852 8.818 9.809 8.546 -1.3310 -0.5413 0.9861 23426TIP3 H226853 8.948 9.886 8.561 -1.0432 -0.1333 -2.6275 23427TIP3 OH226854 7.231 0.181 9.780 -0.5403 0.1124 -0.1924 23427TIP3 H126855 7.203 0.156 9.692 -0.9619 -1.3860 0.3316 23427TIP3 H226856 7.326 0.189 9.773 -0.6686 1.1401 -1.0242 23428TIP3 OH226857 11.478 6.135 12.574 0.1766 0.5048 0.4974 23428TIP3 H126858 11.480 6.193 12.498 -1.2354 -1.2898 -1.0195 23428TIP3 H226859 11.393 6.151 12.614 0.7580 1.1604 1.4974 23429TIP3 OH226860 8.649 4.005 12.289 -0.1231 0.1949 -0.5232 23429TIP3 H126861 8.614 3.943 12.352 -0.0047 2.2832 1.7302 23429TIP3 H226862 8.572 4.038 12.243 -0.5815 0.8267 0.6495 23430TIP3 OH226863 11.272 10.972 4.559 -0.3742 -0.2844 0.4550 23430TIP3 H126864 11.344 11.013 4.607 -0.5113 -0.3840 0.7427 23430TIP3 H226865 11.245 10.898 4.613 -0.5467 -0.3801 0.2404 23431TIP3 OH226866 9.861 4.081 2.954 0.5583 0.0013 -0.7834 23431TIP3 H126867 9.780 4.078 3.005 0.8755 1.2064 -0.1633 23431TIP3 H226868 9.832 4.100 2.864 0.1166 -0.2718 -0.7036 23432TIP3 OH226869 7.914 9.727 0.470 -0.7982 -0.2172 -0.2667 23432TIP3 H126870 7.970 9.804 0.465 -0.2445 -0.6463 -0.8776 23432TIP3 H226871 7.847 9.750 0.534 1.2432 -0.4338 2.0758 23433TIP3 OH226872 2.620 5.570 12.282 0.0016 -0.1567 -0.1384 23433TIP3 H126873 2.667 5.545 12.202 -1.4467 2.3515 -1.9184 23433TIP3 H226874 2.535 5.526 12.274 0.3526 -1.0178 0.7569 23434TIP3 OH226875 9.854 6.857 3.621 0.2142 0.6180 -0.0022 23434TIP3 H126876 9.886 6.840 3.533 0.4985 1.7614 -0.1336 23434TIP3 H226877 9.874 6.778 3.670 0.8441 0.3106 -0.7483 23435TIP3 OH226878 0.674 2.616 2.738 0.0349 0.2567 -0.6362 23435TIP3 H126879 0.705 2.707 2.742 1.2569 -0.0614 -2.1120 23435TIP3 H226880 0.753 2.564 2.732 -0.5734 -1.0746 1.6731 23436TIP3 OH226881 5.810 1.946 12.602 0.7734 0.5430 0.3524 23436TIP3 H126882 5.868 1.871 12.598 -0.7584 -0.6259 -1.3491 23436TIP3 H226883 5.732 1.913 12.647 -0.1862 0.8880 -1.0158 23437TIP3 OH226884 9.383 11.245 4.874 0.1117 -0.1728 0.0947 23437TIP3 H126885 9.346 11.221 4.789 0.8395 0.1786 -0.3316 23437TIP3 H226886 9.307 11.271 4.926 -0.7497 -3.1935 0.5592 23438TIP3 OH226887 7.934 8.175 12.248 -0.3678 -0.2684 -0.7271 23438TIP3 H126888 8.015 8.209 12.211 -0.2537 1.3641 0.8513 23438TIP3 H226889 7.887 8.136 12.174 1.5247 -0.6112 -1.7925 23439TIP3 OH226890 11.051 9.038 3.948 0.1008 -0.2189 0.5285 23439TIP3 H126891 10.957 9.021 3.960 0.3143 -0.6356 1.6857 23439TIP3 H226892 11.093 8.954 3.963 0.6364 -0.1301 -0.4222 23440TIP3 OH226893 11.502 6.773 2.070 0.0075 0.4636 -0.0941 23440TIP3 H126894 11.502 6.803 2.161 1.1669 -0.1054 0.1069 23440TIP3 H226895 11.570 6.824 2.028 -0.3421 0.5327 -0.5856 23441TIP3 OH226896 6.733 4.857 10.988 -0.2791 -0.1309 -0.3874 23441TIP3 H126897 6.754 4.930 10.929 0.0469 1.3300 1.4325 23441TIP3 H226898 6.640 4.867 11.007 -1.0042 -2.0943 -2.5222 23442TIP3 OH226899 11.212 8.708 12.152 -0.1954 0.1788 -0.4064 23442TIP3 H126900 11.228 8.751 12.068 1.1818 -1.8967 -1.2837 23442TIP3 H226901 11.124 8.673 12.145 -0.9441 1.8756 -0.0705 23443TIP3 OH226902 7.954 6.769 2.344 -0.5954 0.4881 -0.2344 23443TIP3 H126903 8.032 6.714 2.330 -0.0410 1.4041 -0.9019 23443TIP3 H226904 7.990 6.857 2.357 -1.3803 0.4754 2.3749 23444TIP3 OH226905 7.726 11.145 0.493 -0.8732 0.2990 -0.0428 23444TIP3 H126906 7.668 11.196 0.550 1.0414 -0.0659 2.3828 23444TIP3 H226907 7.699 11.054 0.506 -0.9249 0.2751 -0.3170 23445TIP3 OH226908 1.319 9.703 12.323 -0.4708 -0.4600 -0.0157 23445TIP3 H126909 1.255 9.651 12.372 -1.0436 0.6227 0.4246 23445TIP3 H226910 1.402 9.657 12.336 -1.0039 -1.4170 0.1130 23446TIP3 OH226911 2.425 1.882 2.693 -0.3541 -0.6225 -0.0368 23446TIP3 H126912 2.383 1.848 2.614 1.4333 -0.9768 -0.8611 23446TIP3 H226913 2.464 1.965 2.666 0.3440 -0.7839 0.4582 23447TIP3 OH226914 10.369 11.534 4.242 0.2188 0.3776 0.7544 23447TIP3 H126915 10.459 11.560 4.261 0.7846 -0.0914 -1.0406 23447TIP3 H226916 10.325 11.537 4.327 2.1501 -0.3166 1.8650 23448TIP3 OH226917 1.148 7.671 0.458 -0.3009 -0.3632 0.0812 23448TIP3 H126918 1.116 7.585 0.431 -0.7788 -0.1373 -0.0832 23448TIP3 H226919 1.200 7.702 0.385 -0.2423 -0.4535 0.0845 23449TIP3 OH226920 2.556 4.845 10.649 -0.1278 -0.0641 0.3542 23449TIP3 H126921 2.577 4.938 10.638 1.8499 -0.6210 -0.9368 23449TIP3 H226922 2.574 4.805 10.565 -0.7496 -1.6960 0.9461 23450TIP3 OH226923 9.818 6.120 0.577 -0.3295 -0.5121 0.0505 23450TIP3 H126924 9.791 6.130 0.668 0.6607 0.1253 0.2937 23450TIP3 H226925 9.737 6.132 0.526 -1.0708 -1.8276 0.8628 23451TIP3 OH226926 6.558 9.045 1.949 -0.3348 0.0904 -0.0655 23451TIP3 H126927 6.584 9.134 1.970 -1.8036 0.2288 1.3318 23451TIP3 H226928 6.538 9.047 1.855 0.1426 1.0786 -0.1557 23452TIP3 OH226929 8.408 11.052 1.886 0.0781 0.4920 0.1607 23452TIP3 H126930 8.395 11.034 1.793 -0.3710 -0.6679 0.4312 23452TIP3 H226931 8.341 11.000 1.930 0.7009 0.5136 1.1687 23453TIP3 OH226932 11.000 11.492 4.087 -0.2447 -0.3319 -0.1252 23453TIP3 H126933 10.948 11.571 4.101 1.3574 0.7753 -0.1020 23453TIP3 H226934 11.002 11.448 4.172 -2.0201 -0.9963 -0.3920 23454TIP3 OH226935 8.179 4.801 0.583 0.1198 0.3426 0.0287 23454TIP3 H126936 8.240 4.738 0.544 -0.0706 -0.0511 0.3567 23454TIP3 H226937 8.222 4.885 0.573 1.5386 -0.1058 1.7991 23455TIP3 OH226938 2.209 8.076 4.710 -0.3610 -0.0364 -0.3542 23455TIP3 H126939 2.165 8.159 4.693 -1.4226 -0.6372 -0.6173 23455TIP3 H226940 2.141 8.020 4.747 0.4954 -0.5969 0.4199 23456TIP3 OH226941 1.242 9.617 1.971 0.0424 0.3770 0.5395 23456TIP3 H126942 1.273 9.557 1.902 -0.5575 0.9827 -0.2744 23456TIP3 H226943 1.164 9.574 2.006 0.2177 0.1787 0.6946 23457TIP3 OH226944 0.391 3.304 8.832 -0.6198 0.6490 -0.3000 23457TIP3 H126945 0.430 3.237 8.775 -0.4315 -0.7362 1.3978 23457TIP3 H226946 0.432 3.386 8.804 -0.4271 -0.0004 -2.0498 23458TIP3 OH226947 2.901 4.643 2.714 -0.0006 -0.7695 -0.6065 23458TIP3 H126948 2.852 4.641 2.632 -0.7849 -1.6980 -0.1272 23458TIP3 H226949 2.912 4.551 2.739 -0.8985 -0.4844 0.9771 23459TIP3 OH226950 7.769 7.733 1.576 0.0831 0.6908 -0.0439 23459TIP3 H126951 7.856 7.755 1.608 0.7949 -0.5049 -1.0476 23459TIP3 H226952 7.741 7.810 1.526 0.3546 1.2541 0.6525 23460TIP3 OH226953 9.175 8.713 10.483 -0.4017 -0.6250 -0.8997 23460TIP3 H126954 9.100 8.772 10.475 -0.0745 -0.1295 -0.3103 23460TIP3 H226955 9.216 8.737 10.566 1.2569 0.0862 -1.8844 23461TIP3 OH226956 11.180 1.000 11.581 0.4612 -0.1850 -0.5667 23461TIP3 H126957 11.274 1.005 11.563 0.4744 0.2532 -0.3798 23461TIP3 H226958 11.160 1.081 11.627 -0.0673 -0.1436 -0.8580 23462TIP3 OH226959 11.382 2.570 9.265 -0.2955 -0.2664 0.0769 23462TIP3 H126960 11.389 2.604 9.176 0.1313 1.4068 0.7088 23462TIP3 H226961 11.472 2.557 9.293 -0.4104 -0.2227 0.4736 23463TIP3 OH226962 5.132 3.539 8.805 0.2250 -0.5902 -0.8261 23463TIP3 H126963 5.138 3.574 8.716 -0.3116 -0.6596 -0.8949 23463TIP3 H226964 5.074 3.599 8.851 2.3627 0.8260 0.1874 23464TIP3 OH226965 7.641 0.517 4.556 0.0471 0.0144 0.2220 23464TIP3 H126966 7.721 0.557 4.521 -1.5938 1.6243 -2.0208 23464TIP3 H226967 7.632 0.555 4.643 0.3314 2.0426 -0.5696 23465TIP3 OH226968 1.685 6.898 10.771 -0.4224 0.4123 0.0339 23465TIP3 H126969 1.705 6.930 10.683 1.5951 1.3881 0.7680 23465TIP3 H226970 1.682 6.802 10.762 0.5265 0.4596 -0.9768 23466TIP3 OH226971 3.763 10.723 1.585 0.6627 -0.5233 0.6470 23466TIP3 H126972 3.670 10.722 1.562 0.7511 1.5420 0.0419 23466TIP3 H226973 3.784 10.815 1.596 2.4773 -1.0047 1.5453 23467TIP3 OH226974 7.977 0.972 0.297 -0.4703 -0.5473 0.3349 23467TIP3 H126975 8.039 0.981 0.369 -1.0289 0.9395 0.6631 23467TIP3 H226976 7.903 0.924 0.335 0.3570 -2.1564 -0.0084 23468TIP3 OH226977 9.845 9.281 4.386 0.4248 -0.2375 0.4991 23468TIP3 H126978 9.901 9.256 4.460 0.2893 -1.8174 0.1004 23468TIP3 H226979 9.777 9.336 4.425 0.1164 -1.3835 1.6285 23469TIP3 OH226980 8.052 0.092 12.584 -0.1836 -1.0074 0.0465 23469TIP3 H126981 8.141 0.056 12.576 1.0269 1.5583 0.8725 23469TIP3 H226982 8.041 0.109 12.677 0.1372 2.3970 -0.4179 23470TIP3 OH226983 10.557 6.154 4.599 0.2578 -0.0512 -0.1162 23470TIP3 H126984 10.525 6.114 4.679 -0.0926 1.1631 0.3772 23470TIP3 H226985 10.595 6.237 4.627 0.6290 0.1397 -1.1438 23471TIP3 OH226986 0.938 4.023 4.106 -0.1044 -0.6506 -0.2045 23471TIP3 H126987 0.905 3.933 4.117 -1.9430 0.1310 1.1815 23471TIP3 H226988 0.921 4.044 4.015 -2.4977 -0.7234 0.1532 23472TIP3 OH226989 1.467 5.894 10.897 -0.1549 -0.3218 0.2370 23472TIP3 H126990 1.556 5.903 10.864 -0.6897 -0.2619 -1.2457 23472TIP3 H226991 1.411 5.906 10.821 -1.3924 -1.9549 0.8114 23473TIP3 OH226992 5.701 4.140 0.792 0.0000 0.0399 -0.1707 23473TIP3 H126993 5.751 4.063 0.764 1.1102 1.3451 -2.0833 23473TIP3 H226994 5.731 4.210 0.734 -1.1404 1.8795 1.3260 23474TIP3 OH226995 9.778 5.509 12.332 0.0350 0.3858 -0.3612 23474TIP3 H126996 9.710 5.557 12.378 1.2799 1.5982 0.3030 23474TIP3 H226997 9.856 5.519 12.387 0.9418 -0.2990 -1.4618 23475TIP3 OH226998 1.770 2.362 0.014 -0.1535 0.0879 0.6021 23475TIP3 H126999 1.752 2.443 0.062 -0.5328 0.1040 0.4335 23475TIP3 H227000 1.742 2.293 0.074 -2.5405 0.1485 -0.3619 23476TIP3 OH227001 0.747 1.203 1.235 0.1290 -0.3578 -0.0310 23476TIP3 H127002 0.813 1.173 1.172 -0.7642 -0.0463 -1.1256 23476TIP3 H227003 0.773 1.160 1.317 1.6552 -0.2910 -0.4413 23477TIP3 OH227004 4.039 4.616 9.972 -0.2822 0.5147 0.0103 23477TIP3 H127005 4.107 4.555 9.945 -1.2682 -0.9164 0.6571 23477TIP3 H227006 4.007 4.655 9.890 2.7738 2.9707 -0.1995 23478TIP3 OH227007 6.972 9.452 9.719 -0.2957 0.8290 0.4635 23478TIP3 H127008 7.053 9.496 9.744 0.9715 -0.5699 -1.0345 23478TIP3 H227009 6.957 9.477 9.628 -1.7564 1.3216 0.8053 23479TIP3 OH227010 2.779 1.454 11.172 -0.5056 -0.0658 0.1198 23479TIP3 H127011 2.683 1.454 11.180 -0.4107 -0.1807 1.7426 23479TIP3 H227012 2.800 1.541 11.139 -1.1435 0.2829 0.5882 23480TIP3 OH227013 1.152 0.326 0.137 -0.0295 -0.2536 -0.1340 23480TIP3 H127014 1.107 0.269 0.199 0.3304 1.9215 2.3001 23480TIP3 H227015 1.083 0.377 0.095 -0.1557 -0.6110 -0.3690 23481TIP3 OH227016 8.699 6.820 13.542 -0.5119 -0.1468 0.0917 23481TIP3 H127017 8.698 6.771 13.624 -2.0158 -0.7588 -0.2636 23481TIP3 H227018 8.763 6.890 13.557 -0.4771 -0.4714 1.6409 23482TIP3 OH227019 0.003 8.391 4.337 0.4457 0.0102 -0.0713 23482TIP3 H127020 0.072 8.430 4.391 -0.0866 -0.5775 1.0693 23482TIP3 H227021 -0.013 8.306 4.377 0.6576 -0.8412 -1.7256 23483TIP3 OH227022 8.892 3.714 0.516 -0.5351 0.2044 -0.3383 23483TIP3 H127023 8.927 3.625 0.513 1.3442 0.8618 0.7598 23483TIP3 H227024 8.896 3.744 0.425 -0.2044 -0.4497 -0.5513 23484TIP3 OH227025 0.852 8.359 13.279 0.4085 0.5103 0.2148 23484TIP3 H127026 0.923 8.295 13.279 -0.7468 -0.8793 2.1684 23484TIP3 H227027 0.803 8.341 13.359 -2.2845 1.2414 -1.1387 23485TIP3 OH227028 7.427 8.541 13.363 0.2158 -0.3090 -0.2642 23485TIP3 H127029 7.518 8.565 13.352 0.1001 1.1942 1.6311 23485TIP3 H227030 7.382 8.579 13.288 0.8580 0.7684 -0.1153 23486TIP3 OH227031 0.656 3.808 1.669 0.3891 -0.1697 0.1637 23486TIP3 H127032 0.620 3.723 1.644 -0.8795 0.1495 0.7806 23486TIP3 H227033 0.743 3.789 1.703 0.9424 -0.9630 -1.5814 23487TIP3 OH227034 7.685 2.028 11.651 -0.1430 0.2887 -0.3114 23487TIP3 H127035 7.722 2.031 11.739 -0.5598 -2.3426 0.0244 23487TIP3 H227036 7.761 2.039 11.593 0.8207 -2.0703 0.3949 23488TIP3 OH227037 4.680 8.638 4.057 -0.0964 -0.5709 0.1681 23488TIP3 H127038 4.705 8.601 3.972 -0.4243 -0.7917 0.1698 23488TIP3 H227039 4.757 8.690 4.083 0.2813 -1.0680 0.0653 23489TIP3 OH227040 4.133 0.582 11.747 0.2695 0.2022 0.5769 23489TIP3 H127041 4.147 0.488 11.736 0.3325 0.2359 0.3506 23489TIP3 H227042 4.063 0.603 11.684 0.7435 0.4322 0.1097 23490TIP3 OH227043 9.960 10.934 10.171 0.3851 -0.1387 -0.3963 23490TIP3 H127044 10.020 11.007 10.154 0.6182 -0.5523 -1.4632 23490TIP3 H227045 9.960 10.884 10.089 0.5083 -1.5313 0.4168 23491TIP3 OH227046 8.421 7.779 11.032 0.3721 0.3758 0.2138 23491TIP3 H127047 8.343 7.776 11.088 0.9632 1.5208 1.1154 23491TIP3 H227048 8.389 7.748 10.947 -0.8458 -0.0934 0.8105 23492TIP3 OH227049 7.875 8.836 0.790 0.6643 0.1579 -0.3706 23492TIP3 H127050 7.920 8.872 0.714 -1.2679 0.2701 -1.5234 23492TIP3 H227051 7.886 8.903 0.858 0.2266 1.2831 -1.3627 23493TIP3 OH227052 10.112 5.554 10.040 0.1813 0.1473 -0.0162 23493TIP3 H127053 10.200 5.517 10.028 -0.5346 -1.6042 -0.2210 23493TIP3 H227054 10.099 5.554 10.134 0.4458 0.5379 0.0216 23494TIP3 OH227055 7.265 8.277 0.251 -0.4231 -0.2757 0.1588 23494TIP3 H127056 7.251 8.268 0.157 -1.7565 -1.1704 0.4078 23494TIP3 H227057 7.356 8.251 0.264 0.1164 0.9445 -1.0051 23495TIP3 OH227058 2.819 6.640 2.825 -0.4961 -0.4229 0.3633 23495TIP3 H127059 2.874 6.717 2.838 -0.5792 0.1879 -2.4097 23495TIP3 H227060 2.880 6.570 2.803 -0.6157 -0.5184 0.3320 23496TIP3 OH227061 9.797 7.278 3.088 0.0660 -0.3282 0.2836 23496TIP3 H127062 9.735 7.296 3.158 -1.0409 -0.4663 -0.6247 23496TIP3 H227063 9.819 7.364 3.052 -0.4786 -0.3484 -0.1109 23497TIP3 OH227064 4.349 9.890 10.230 0.0770 -0.5770 0.0883 23497TIP3 H127065 4.366 9.798 10.251 0.5337 -0.5155 -0.0187 23497TIP3 H227066 4.403 9.907 10.153 0.4909 -0.0379 0.4903 23498TIP3 OH227067 3.848 1.419 10.074 -0.2304 0.2564 -0.3012 23498TIP3 H127068 3.933 1.408 10.117 -1.0927 -1.4099 1.1209 23498TIP3 H227069 3.824 1.510 10.090 0.1845 0.0943 1.5284 23499TIP3 OH227070 0.997 9.689 10.598 0.0289 0.5166 -0.2193 23499TIP3 H127071 1.030 9.744 10.527 0.9669 1.8961 1.1885 23499TIP3 H227072 0.904 9.677 10.579 0.5803 -0.5871 -2.5176 23500TIP3 OH227073 3.129 9.527 13.084 0.3539 -0.5439 0.0539 23500TIP3 H127074 3.064 9.468 13.044 -1.5445 2.4683 -1.6815 23500TIP3 H227075 3.083 9.566 13.158 -0.7559 2.9998 -2.2541 23501TIP3 OH227076 10.758 11.167 10.552 -0.2851 -0.6229 -0.1382 23501TIP3 H127077 10.843 11.129 10.533 0.6441 1.3606 -0.2389 23501TIP3 H227078 10.771 11.216 10.633 -1.5940 -1.0561 0.3544 23502TIP3 OH227079 10.007 10.041 2.648 -1.0225 -0.0570 0.6288 23502TIP3 H127080 10.085 9.991 2.672 -1.3446 -0.4547 0.8778 23502TIP3 H227081 9.934 9.986 2.679 -1.3814 1.6963 3.2356 23503TIP3 OH227082 7.001 7.662 11.809 0.8563 -0.2238 0.1743 23503TIP3 H127083 6.942 7.728 11.773 1.8405 -0.7619 -2.7532 23503TIP3 H227084 6.948 7.583 11.815 -0.0724 0.5101 2.7956 23504TIP3 OH227085 0.213 2.837 11.710 0.3735 -0.2907 0.0583 23504TIP3 H127086 0.266 2.834 11.630 1.5978 -2.9162 0.8524 23504TIP3 H227087 0.144 2.772 11.695 0.0136 -0.0777 0.7413 23505TIP3 OH227088 10.691 6.533 11.809 0.2017 -0.5109 -0.1800 23505TIP3 H127089 10.624 6.550 11.743 0.9321 1.3520 -0.5168 23505TIP3 H227090 10.642 6.512 11.888 -0.8798 1.9243 -0.1262 23506TIP3 OH227091 9.331 8.229 13.431 -0.0516 1.2014 0.0016 23506TIP3 H127092 9.327 8.320 13.404 1.7831 1.7579 1.3816 23506TIP3 H227093 9.406 8.193 13.384 0.2006 0.8529 0.6548 23507TIP3 OH227094 2.229 3.104 9.125 0.0237 -0.4848 0.6123 23507TIP3 H127095 2.267 3.191 9.143 -1.6919 0.1118 1.5468 23507TIP3 H227096 2.293 3.062 9.068 1.1690 1.1849 0.5854 23508TIP3 OH227097 4.875 1.272 10.706 0.4399 0.4488 -0.4778 23508TIP3 H127098 4.782 1.259 10.688 -0.0526 -1.7674 2.8671 23508TIP3 H227099 4.916 1.189 10.682 1.5302 1.2434 -1.4722 23509TIP3 OH227100 4.082 8.754 9.490 0.0521 0.3435 0.1076 23509TIP3 H127101 4.056 8.803 9.568 -0.7129 1.0727 -0.5839 23509TIP3 H227102 4.026 8.677 9.490 -1.8138 1.6222 -1.0647 23510TIP3 OH227103 8.188 6.054 0.591 0.0468 -0.2681 0.3246 23510TIP3 H127104 8.265 6.107 0.569 -0.1760 0.0859 0.3901 23510TIP3 H227105 8.210 6.011 0.673 0.7249 -1.2708 -0.3627 23511TIP3 OH227106 1.510 7.975 12.825 -0.0862 0.2324 0.6925 23511TIP3 H127107 1.591 7.925 12.831 1.2211 2.1546 0.2052 23511TIP3 H227108 1.459 7.931 12.757 0.7904 -0.6816 0.6049 23512TIP3 OH227109 8.057 8.232 4.986 -0.6744 -0.8956 0.0430 23512TIP3 H127110 8.053 8.323 5.013 -0.4442 -1.0283 0.5384 23512TIP3 H227111 8.016 8.184 5.057 -1.8119 -1.0832 -0.7206 23513TIP3 OH227112 2.103 2.262 3.578 -0.2104 0.1949 0.0475 23513TIP3 H127113 2.030 2.313 3.612 0.1817 1.2221 -0.6069 23513TIP3 H227114 2.139 2.315 3.507 -0.3976 -1.4299 -1.3429 23514TIP3 OH227115 4.838 0.036 3.779 0.0060 -0.0361 0.0077 23514TIP3 H127116 4.776 0.096 3.738 0.3382 0.8653 0.7972 23514TIP3 H227117 4.787 -0.044 3.794 -1.2710 0.9751 1.4610 23515TIP3 OH227118 0.242 1.069 10.309 0.7514 -0.2854 -0.1407 23515TIP3 H127119 0.267 0.976 10.309 0.3844 -0.4266 -2.1323 23515TIP3 H227120 0.217 1.087 10.218 2.2131 2.1392 -0.1482 23516TIP3 OH227121 8.819 5.277 3.106 -0.5885 -0.2094 -0.0347 23516TIP3 H127122 8.888 5.222 3.069 -0.7367 -1.7771 1.8617 23516TIP3 H227123 8.806 5.243 3.194 -3.0857 0.6935 0.0219 23517TIP3 OH227124 1.343 9.172 0.095 0.0076 -0.0895 -0.3587 23517TIP3 H127125 1.331 9.221 0.176 -1.0167 -0.6377 -0.1649 23517TIP3 H227126 1.264 9.119 0.087 0.0072 0.0999 -1.8239 23518TIP3 OH227127 7.149 8.149 2.816 -0.5925 0.0277 0.3129 23518TIP3 H127128 7.206 8.193 2.879 -0.0804 0.8448 -0.6751 23518TIP3 H227129 7.184 8.061 2.808 1.8730 1.0705 -1.7546 23519TIP3 OH227130 7.654 5.770 1.962 0.6912 -0.1392 -0.6716 23519TIP3 H127131 7.732 5.715 1.973 -0.1187 -1.2534 -0.3232 23519TIP3 H227132 7.583 5.708 1.945 -0.4310 0.7126 0.6461 23520TIP3 OH227133 0.354 7.973 11.261 0.3410 0.0565 -0.0699 23520TIP3 H127134 0.347 8.067 11.275 -0.3769 0.1530 -1.0201 23520TIP3 H227135 0.265 7.944 11.244 0.3173 -1.0616 1.6700 23521TIP3 OH227136 0.814 0.842 12.615 -0.3147 -0.4846 -0.4247 23521TIP3 H127137 0.724 0.846 12.646 0.0412 -0.1369 0.5997 23521TIP3 H227138 0.820 0.911 12.549 -1.0859 -1.2441 -1.3073 23522TIP3 OH227139 2.814 0.466 9.302 0.3364 -0.5228 -0.0552 23522TIP3 H127140 2.848 0.488 9.215 1.3792 -1.3196 0.1261 23522TIP3 H227141 2.877 0.506 9.363 -0.7089 0.5356 0.3573 23523TIP3 OH227142 1.728 7.318 4.659 -0.3954 -0.0420 0.0756 23523TIP3 H127143 1.751 7.408 4.680 2.1335 -0.4644 -0.5275 23523TIP3 H227144 1.811 7.270 4.663 -1.2113 -1.8574 -2.0192 23524TIP3 OH227145 2.630 2.039 10.627 0.7419 -0.0383 0.0934 23524TIP3 H127146 2.550 2.087 10.609 1.0450 0.7756 0.9123 23524TIP3 H227147 2.650 1.995 10.544 1.5033 2.7633 -1.3099 23525TIP3 OH227148 1.746 3.671 4.050 0.6582 -0.5881 0.1683 23525TIP3 H127149 1.681 3.725 4.005 2.1421 1.2213 0.0223 23525TIP3 H227150 1.711 3.658 4.138 -0.2708 -0.3635 -0.1634 23526TIP3 OH227151 1.189 1.088 3.193 -0.3456 -0.8183 0.4402 23526TIP3 H127152 1.106 1.089 3.240 0.3019 -0.7929 1.6382 23526TIP3 H227153 1.251 1.132 3.253 -0.0133 1.6209 -1.5055 23527TIP3 OH227154 1.247 6.823 3.205 0.3948 -0.3591 0.1839 23527TIP3 H127155 1.283 6.774 3.279 1.2413 -0.0567 -0.0096 23527TIP3 H227156 1.164 6.779 3.184 0.6009 -1.0172 0.7128 23528TIP3 OH227157 6.533 9.043 9.102 -0.3090 -0.1438 0.4517 23528TIP3 H127158 6.596 8.983 9.062 -0.1438 -1.0763 2.0387 23528TIP3 H227159 6.453 8.992 9.110 0.2359 -0.7330 3.1422 23529TIP3 OH227160 4.531 7.838 13.418 -0.3600 -0.4355 -0.6784 23529TIP3 H127161 4.593 7.900 13.380 -1.0284 0.1831 -0.7782 23529TIP3 H227162 4.446 7.880 13.408 -0.6397 -0.5937 0.8231 23530TIP3 OH227163 7.877 1.094 9.961 0.1528 0.5410 0.2861 23530TIP3 H127164 7.798 1.146 9.947 -1.9148 -2.3542 0.0671 23530TIP3 H227165 7.925 1.100 9.878 -2.2061 -1.1308 -1.3567 23531TIP3 OH227166 9.493 6.343 11.646 0.1249 0.1800 -0.2810 23531TIP3 H127167 9.580 6.303 11.640 0.6775 1.5208 -2.3133 23531TIP3 H227168 9.511 6.437 11.645 -1.1969 0.5997 2.9916 23532TIP3 OH227169 5.031 10.208 3.506 0.7664 0.1599 -0.0215 23532TIP3 H127170 4.971 10.196 3.580 1.0336 -2.4038 -0.1431 23532TIP3 H227171 5.100 10.265 3.541 0.9137 -1.0164 1.7502 23533TIP3 OH227172 10.693 8.563 12.623 0.1623 -0.2139 0.2063 23533TIP3 H127173 10.763 8.534 12.682 -0.6002 -1.8364 0.3454 23533TIP3 H227174 10.693 8.659 12.632 1.2516 -0.3005 1.4616 23534TIP3 OH227175 10.207 2.720 0.084 0.1858 0.3626 0.4983 23534TIP3 H127176 10.223 2.804 0.041 1.4614 -0.1718 -0.1272 23534TIP3 H227177 10.151 2.672 0.022 1.0200 0.0532 -0.0328 23535TIP3 OH227178 11.159 6.387 0.997 -0.1669 -0.3233 -0.1242 23535TIP3 H127179 11.168 6.468 0.948 -1.3971 0.0358 0.1980 23535TIP3 H227180 11.126 6.414 1.083 0.2035 -1.0954 0.2815 23536TIP3 OH227181 6.551 8.398 0.497 0.4490 0.7103 -0.2297 23536TIP3 H127182 6.530 8.306 0.515 -2.2454 0.4557 -3.4778 23536TIP3 H227183 6.646 8.400 0.487 0.6401 -1.5600 0.5192 23537TIP3 OH227184 8.899 9.348 13.215 -0.2633 0.4089 -0.0516 23537TIP3 H127185 8.898 9.258 13.183 0.7205 0.5836 -0.6113 23537TIP3 H227186 8.983 9.382 13.186 0.7472 0.5555 2.7846 23538TIP3 OH227187 9.903 0.134 11.338 -0.4876 0.3171 0.7000 23538TIP3 H127188 9.934 0.055 11.382 -0.5222 -0.1791 -0.1541 23538TIP3 H227189 9.975 0.197 11.349 0.2000 -0.3378 0.0496 23539TIP3 OH227190 1.592 8.407 2.006 0.4223 -0.4463 -0.2048 23539TIP3 H127191 1.579 8.312 2.002 -0.0630 -0.3860 -0.0637 23539TIP3 H227192 1.629 8.430 1.921 -0.5007 -0.6031 -0.6623 23540TIP3 OH227193 3.003 5.371 1.093 -0.6040 0.5255 0.0688 23540TIP3 H127194 3.041 5.406 1.012 -0.4979 -0.5041 -0.3443 23540TIP3 H227195 3.041 5.283 1.101 -0.4568 0.6828 1.3495 23541TIP3 OH227196 11.403 1.351 11.325 0.2959 0.8617 -0.4395 23541TIP3 H127197 11.360 1.360 11.240 -1.4814 1.5605 0.4726 23541TIP3 H227198 11.331 1.351 11.388 1.5895 0.7684 1.1005 23542TIP3 OH227199 11.086 7.740 3.916 -0.2451 -0.1036 -0.3782 23542TIP3 H127200 11.037 7.802 3.971 -1.1209 0.2590 -1.5229 23542TIP3 H227201 11.036 7.737 3.835 0.2258 -1.7383 -0.6254 23543TIP3 OH227202 7.544 6.982 12.293 -0.1276 -0.2470 0.6154 23543TIP3 H127203 7.597 6.944 12.362 -0.0955 -0.7102 0.3401 23543TIP3 H227204 7.561 7.076 12.298 -1.9529 0.0448 2.8132 23544TIP3 OH227205 7.195 4.647 3.757 -0.3011 -0.9852 1.0949 23544TIP3 H127206 7.260 4.584 3.786 0.4180 0.1338 1.9627 23544TIP3 H227207 7.196 4.640 3.661 0.1312 -1.9033 1.1550 23545TIP3 OH227208 0.778 1.685 2.862 -0.2935 -0.2456 -0.3105 23545TIP3 H127209 0.821 1.669 2.778 0.2272 0.3461 -0.1681 23545TIP3 H227210 0.839 1.742 2.910 -1.2460 0.6449 -0.1142 23546TIP3 OH227211 10.373 8.368 2.394 -0.8983 0.2490 -0.0682 23546TIP3 H127212 10.286 8.355 2.355 -0.5813 -0.6243 -0.5260 23546TIP3 H227213 10.379 8.462 2.410 -2.5590 0.1712 1.4525 23547TIP3 OH227214 8.425 7.298 12.642 0.0663 -0.0143 -0.0038 23547TIP3 H127215 8.458 7.296 12.552 -0.2521 0.4366 -0.1352 23547TIP3 H227216 8.457 7.217 12.681 -0.4332 -0.5878 -0.7509 23548TIP3 OH227217 10.151 9.460 4.111 -0.1792 -0.0272 0.1563 23548TIP3 H127218 10.241 9.429 4.117 -0.2231 0.0251 1.2803 23548TIP3 H227219 10.121 9.464 4.202 -0.7516 1.5760 -0.0741 23549TIP3 OH227220 1.878 8.124 13.475 0.5773 -0.1778 0.0050 23549TIP3 H127221 1.784 8.112 13.466 0.5383 -0.7582 1.1057 23549TIP3 H227222 1.891 8.149 13.566 1.5608 -0.9471 0.0964 23550TIP3 OH227223 3.181 1.675 10.438 -0.6642 0.0257 -0.3604 23550TIP3 H127224 3.221 1.762 10.437 1.0095 -0.6656 1.6662 23550TIP3 H227225 3.089 1.692 10.458 -0.2912 1.3181 0.3805 23551TIP3 OH227226 4.838 8.978 3.135 0.4850 0.2041 0.6444 23551TIP3 H127227 4.745 8.995 3.151 0.2762 -1.3493 1.2329 23551TIP3 H227228 4.872 8.948 3.219 1.6832 1.3190 0.5905 23552TIP3 OH227229 8.637 4.569 10.942 0.6026 -0.4137 -0.5874 23552TIP3 H127230 8.695 4.525 10.879 0.2867 -1.3178 -0.2567 23552TIP3 H227231 8.691 4.580 11.020 -0.0172 -2.4847 0.2071 23553TIP3 OH227232 9.855 8.125 3.206 0.9445 -0.2643 0.3412 23553TIP3 H127233 9.835 8.032 3.215 0.2559 -0.0196 1.6013 23553TIP3 H227234 9.883 8.135 3.115 -2.0359 -1.1761 -0.8254 23554TIP3 OH227235 8.806 5.215 9.886 -0.0224 0.0626 0.7684 23554TIP3 H127236 8.779 5.176 9.802 1.8511 -1.0704 0.6367 23554TIP3 H227237 8.815 5.308 9.866 0.8293 -0.2501 -0.4352 23555TIP3 OH227238 1.661 10.833 9.440 0.1533 0.2711 0.4322 23555TIP3 H127239 1.735 10.890 9.462 2.3786 -2.7225 1.5377 23555TIP3 H227240 1.652 10.841 9.345 2.1148 0.5649 0.2133 23556TIP3 OH227241 4.625 2.265 9.078 -0.4255 0.5754 0.0701 23556TIP3 H127242 4.680 2.251 9.156 -0.7930 -0.7286 0.1245 23556TIP3 H227243 4.637 2.185 9.026 -0.7052 1.1472 -0.8921 23557TIP3 OH227244 6.706 7.379 2.829 0.3753 -0.2997 -0.0968 23557TIP3 H127245 6.793 7.416 2.814 1.3604 -1.7909 1.4980 23557TIP3 H227246 6.648 7.427 2.769 2.0848 1.4990 -0.4032 23558TIP3 OH227247 4.284 4.650 11.821 0.2219 0.4415 1.0540 23558TIP3 H127248 4.194 4.620 11.804 0.7477 -0.8823 0.4919 23558TIP3 H227249 4.321 4.664 11.734 -0.1891 3.5259 1.2456 23559TIP3 OH227250 0.338 5.908 9.473 -0.0173 0.1361 -0.0909 23559TIP3 H127251 0.246 5.909 9.498 0.4098 1.9033 1.6493 23559TIP3 H227252 0.338 5.926 9.379 -1.4951 -1.8836 -0.5301 23560TIP3 OH227253 8.856 1.691 2.133 -0.3633 -0.5134 0.3645 23560TIP3 H127254 8.863 1.621 2.068 -0.9596 0.1411 -0.4233 23560TIP3 H227255 8.946 1.705 2.162 -0.1056 -0.9017 -0.2259 23561TIP3 OH227256 1.634 3.071 13.280 0.3588 0.1417 0.6495 23561TIP3 H127257 1.667 3.051 13.193 0.2014 0.8132 0.4343 23561TIP3 H227258 1.605 2.986 13.314 0.3862 -0.1167 0.0391 23562TIP3 OH227259 2.517 8.761 1.023 0.2721 -0.6999 0.1794 23562TIP3 H127260 2.572 8.811 1.083 -0.6972 -0.6424 1.0405 23562TIP3 H227261 2.456 8.714 1.079 0.2239 -1.7328 -0.6939 23563TIP3 OH227262 10.950 11.389 13.033 0.0049 -0.1035 -0.9726 23563TIP3 H127263 11.014 11.331 12.993 -0.4357 -1.7818 0.6156 23563TIP3 H227264 11.001 11.440 13.097 0.4300 1.4741 -2.5118 23564TIP3 OH227265 1.125 5.438 0.106 0.2230 -0.0050 -0.2668 23564TIP3 H127266 1.197 5.383 0.137 -0.0764 0.1567 0.7819 23564TIP3 H227267 1.167 5.519 0.078 0.5517 -0.3190 -0.6860 23565TIP3 OH227268 4.956 6.971 3.949 0.0688 -0.4113 -0.1359 23565TIP3 H127269 4.872 7.012 3.974 0.7746 0.2344 1.3089 23565TIP3 H227270 4.941 6.878 3.961 -0.4842 -0.3129 0.0052 23566TIP3 OH227271 8.780 2.971 2.417 0.0384 0.1280 -0.0078 23566TIP3 H127272 8.805 2.880 2.398 0.5033 -0.3456 2.4484 23566TIP3 H227273 8.691 2.965 2.450 -0.0789 0.6175 -0.2295 23567TIP3 OH227274 1.852 3.148 2.755 0.1336 0.1050 0.3325 23567TIP3 H127275 1.826 3.076 2.697 -0.8150 0.8401 -0.1637 23567TIP3 H227276 1.773 3.169 2.805 0.3904 0.8546 0.4271 23568TIP3 OH227277 7.006 3.674 11.186 0.4775 0.4870 -0.0370 23568TIP3 H127278 6.938 3.607 11.187 0.2871 0.6620 -0.9764 23568TIP3 H227279 7.027 3.688 11.278 1.0779 -1.4359 0.1707 23569TIP3 OH227280 3.764 5.730 12.098 0.3131 0.3575 0.0481 23569TIP3 H127281 3.682 5.753 12.142 0.1714 0.9536 -0.5096 23569TIP3 H227282 3.783 5.805 12.043 0.4701 -0.3706 -0.9297 23570TIP3 OH227283 2.960 7.804 0.188 0.1822 -0.6681 -0.0005 23570TIP3 H127284 2.914 7.830 0.108 -2.9477 -1.6947 1.3108 23570TIP3 H227285 2.969 7.886 0.237 -1.2346 -0.5641 0.1347 23571TIP3 OH227286 6.538 9.545 0.770 -0.7238 -0.1881 -0.2111 23571TIP3 H127287 6.629 9.571 0.785 -0.4989 -1.0669 -0.0130 23571TIP3 H227288 6.488 9.591 0.837 -0.3458 -0.2120 0.0878 23572TIP3 OH227289 9.029 11.210 11.245 -0.2222 -0.5662 -0.7494 23572TIP3 H127290 9.021 11.180 11.336 -2.2093 0.8020 -0.4143 23572TIP3 H227291 8.965 11.280 11.237 2.6688 2.1850 -2.0850 23573TIP3 OH227292 2.835 8.880 10.748 -0.4130 0.2341 0.1066 23573TIP3 H127293 2.927 8.886 10.722 -0.2962 -1.2580 0.0928 23573TIP3 H227294 2.834 8.904 10.840 0.2905 -1.4747 0.5891 23574TIP3 OH227295 3.999 5.728 10.139 0.3853 -0.3827 -0.0933 23574TIP3 H127296 3.958 5.649 10.104 0.1353 0.0354 -0.7512 23574TIP3 H227297 3.975 5.797 10.078 -0.1890 0.3967 0.9883 23575TIP3 OH227298 10.728 10.627 2.675 -0.0106 0.3676 0.2079 23575TIP3 H127299 10.664 10.596 2.739 1.9488 0.1676 2.1966 23575TIP3 H227300 10.706 10.718 2.661 -1.0230 0.1742 0.4869 23576TIP3 OH227301 4.479 5.426 3.340 -0.6522 0.7576 -0.0930 23576TIP3 H127302 4.517 5.500 3.387 0.2817 1.2905 -1.6495 23576TIP3 H227303 4.384 5.442 3.343 -0.6634 0.6626 1.7269 23577TIP3 OH227304 5.030 7.952 3.233 0.5011 0.1042 0.2815 23577TIP3 H127305 4.968 7.959 3.305 0.4066 -0.5362 0.2679 23577TIP3 H227306 4.985 7.899 3.167 0.6946 0.4389 -0.1282 23578TIP3 OH227307 0.178 5.572 2.252 0.2651 0.0190 0.4030 23578TIP3 H127308 0.138 5.530 2.176 -1.2001 -1.3401 1.8246 23578TIP3 H227309 0.104 5.607 2.302 1.0702 -0.0187 1.6796 23579TIP3 OH227310 11.406 3.438 1.502 -0.5569 -0.1410 0.4181 23579TIP3 H127311 11.491 3.478 1.485 -0.5973 -0.6499 -1.1282 23579TIP3 H227312 11.343 3.499 1.463 -0.6603 -1.3287 -1.3723 23580TIP3 OH227313 10.750 1.472 11.686 0.1415 0.2577 0.5008 23580TIP3 H127314 10.664 1.460 11.726 0.6374 0.5654 1.6796 23580TIP3 H227315 10.777 1.384 11.660 -1.0508 0.2975 -1.0278 23581TIP3 OH227316 10.438 4.948 1.160 -0.2072 0.4045 0.7781 23581TIP3 H127317 10.363 4.904 1.199 0.6775 -1.0848 0.9130 23581TIP3 H227318 10.463 5.015 1.223 -2.0208 1.6198 0.2590 23582TIP3 OH227319 4.112 2.488 10.021 -0.4562 -0.4482 -0.1346 23582TIP3 H127320 4.059 2.510 9.944 0.0019 1.1105 -0.0432 23582TIP3 H227321 4.052 2.442 10.079 -1.1229 -0.6135 -0.9292 23583TIP3 OH227322 8.345 8.065 12.449 -0.3008 0.2307 -0.2211 23583TIP3 H127323 8.334 8.159 12.432 -0.6648 0.5077 1.4268 23583TIP3 H227324 8.376 8.060 12.539 -0.1175 -1.2349 -0.3442 23584TIP3 OH227325 9.948 8.473 12.822 -0.2731 -0.0456 -0.1277 23584TIP3 H127326 9.890 8.461 12.746 -1.6431 -0.5591 0.9518 23584TIP3 H227327 10.031 8.435 12.794 -0.3201 1.0113 -1.8465 23585TIP3 OH227328 3.435 10.685 9.067 0.5738 0.4307 -0.0832 23585TIP3 H127329 3.493 10.631 9.014 1.6409 1.9046 -0.4896 23585TIP3 H227330 3.349 10.644 9.059 1.4026 -1.3730 -0.0837 23586TIP3 OH227331 3.775 5.795 10.322 -0.1516 0.3743 0.1658 23586TIP3 H127332 3.859 5.753 10.303 0.3007 1.3815 -0.1166 23586TIP3 H227333 3.741 5.819 10.237 -1.0458 -0.5934 0.2327 23587TIP3 OH227334 0.048 5.589 10.749 -0.0154 0.0295 -0.3413 23587TIP3 H127335 -0.002 5.645 10.808 -0.0303 -1.7259 1.4123 23587TIP3 H227336 0.139 5.618 10.759 0.2322 -1.3321 1.9442 23588TIP3 OH227337 7.718 9.452 12.767 0.9313 -0.4265 -0.3344 23588TIP3 H127338 7.754 9.448 12.855 -0.2030 -0.9778 0.1198 23588TIP3 H227339 7.786 9.412 12.712 2.4344 1.5355 -0.0156 23589TIP3 OH227340 10.529 8.933 10.924 0.3078 -0.0065 0.4093 23589TIP3 H127341 10.490 8.962 11.006 -3.2149 -0.3364 -0.9762 23589TIP3 H227342 10.572 9.011 10.888 -0.3771 0.8153 1.3352 23590TIP3 OH227343 8.777 7.712 9.788 0.2283 0.4890 0.4823 23590TIP3 H127344 8.802 7.623 9.814 0.4000 0.6772 0.9751 23590TIP3 H227345 8.749 7.754 9.869 -0.5737 0.6565 0.1274 23591TIP3 OH227346 10.151 4.963 1.646 -0.9762 -0.6075 0.5188 23591TIP3 H127347 10.241 4.940 1.621 -0.6883 -1.2632 2.0722 23591TIP3 H227348 10.104 4.968 1.563 0.9894 2.0608 -0.6028 23592TIP3 OH227349 8.955 0.196 11.018 -0.3641 -0.1778 0.3248 23592TIP3 H127350 8.897 0.138 11.068 -0.7198 1.0546 1.4073 23592TIP3 H227351 9.040 0.188 11.060 -0.4928 0.3096 0.6944 23593TIP3 OH227352 9.551 4.668 4.009 0.9377 -0.0217 -0.2464 23593TIP3 H127353 9.507 4.595 3.964 1.6725 -1.3341 1.0589 23593TIP3 H227354 9.512 4.746 3.972 -2.9458 -1.0501 1.1961 23594TIP3 OH227355 9.694 7.792 13.048 -0.2861 -0.0760 -0.4264 23594TIP3 H127356 9.782 7.817 13.077 -0.7538 0.7320 0.3610 23594TIP3 H227357 9.689 7.698 13.065 0.2918 -0.0562 -0.1232 23595TIP3 OH227358 0.203 6.416 0.334 -0.3053 0.4404 -0.2392 23595TIP3 H127359 0.251 6.353 0.281 0.0700 0.6033 -0.0983 23595TIP3 H227360 0.168 6.479 0.271 1.1870 1.3488 -0.2244 23596TIP3 OH227361 9.710 3.932 4.745 0.3774 -0.1234 0.6247 23596TIP3 H127362 9.732 3.969 4.659 -0.6598 -1.2695 -0.1643 23596TIP3 H227363 9.688 3.841 4.727 1.5431 -0.7951 2.3334 23597TIP3 OH227364 10.829 9.238 1.576 0.5245 -0.0947 -0.1747 23597TIP3 H127365 10.745 9.201 1.547 1.4133 -1.1910 -1.4597 23597TIP3 H227366 10.877 9.163 1.610 0.0886 0.9085 2.9575 23598TIP3 OH227367 2.182 7.801 11.452 0.1799 -0.3826 -0.4228 23598TIP3 H127368 2.244 7.845 11.393 -0.8680 0.7891 -0.7053 23598TIP3 H227369 2.230 7.793 11.534 -0.0752 2.9896 0.2210 23599TIP3 OH227370 5.560 9.633 11.528 -0.0468 -0.1906 0.2237 23599TIP3 H127371 5.586 9.551 11.485 1.7721 0.1834 0.5230 23599TIP3 H227372 5.617 9.638 11.605 1.7220 2.5846 -1.1315 23600TIP3 OH227373 1.290 6.416 0.451 0.8356 0.4834 0.2530 23600TIP3 H127374 1.282 6.440 0.543 0.1022 1.9713 -0.1769 23600TIP3 H227375 1.372 6.366 0.447 -0.7293 -2.5353 2.2465 23601TIP3 OH227376 3.724 10.196 2.153 -0.2333 0.0650 0.1814 23601TIP3 H127377 3.651 10.134 2.164 1.0231 -1.2078 1.9279 23601TIP3 H227378 3.746 10.222 2.242 0.1122 2.0902 -0.4597 23602TIP3 OH227379 9.678 3.343 9.686 0.9946 -0.5480 0.5144 23602TIP3 H127380 9.638 3.409 9.743 0.0991 -0.4311 -0.2198 23602TIP3 H227381 9.756 3.385 9.650 -0.3466 0.7120 -1.1080 23603TIP3 OH227382 0.362 4.630 8.791 0.1386 -0.0937 0.0820 23603TIP3 H127383 0.424 4.570 8.750 -0.0269 -0.8603 0.9220 23603TIP3 H227384 0.394 4.717 8.768 0.3866 -0.4881 -1.1584 23604TIP3 OH227385 2.014 0.079 0.054 0.2477 -0.3589 0.0101 23604TIP3 H127386 1.997 0.019 -0.020 -0.1675 -0.1101 -0.1031 23604TIP3 H227387 2.071 0.146 0.017 -0.0389 -0.1802 -0.1202 23605TIP3 OH227388 11.133 11.605 11.458 0.1151 -0.2696 -0.2653 23605TIP3 H127389 11.067 11.574 11.520 -1.1545 0.1764 -1.3477 23605TIP3 H227390 11.181 11.526 11.433 -0.5436 -0.7457 -0.0711 23606TIP3 OH227391 5.162 1.407 2.735 -0.1484 0.0546 -0.0917 23606TIP3 H127392 5.142 1.472 2.668 0.8001 -0.8943 -1.3393 23606TIP3 H227393 5.202 1.457 2.806 -0.6676 1.0028 -0.4503 23607TIP3 OH227394 10.530 9.102 13.547 -0.2884 0.1725 -0.1441 23607TIP3 H127395 10.469 9.082 13.476 3.0780 -2.1465 -2.6838 23607TIP3 H227396 10.612 9.124 13.503 1.3573 1.0363 3.0516 23608TIP3 OH227397 1.649 9.618 3.582 -0.2026 -0.2545 0.3329 23608TIP3 H127398 1.556 9.620 3.561 -0.6355 -3.9069 1.2962 23608TIP3 H227399 1.693 9.634 3.498 -1.7191 -0.5806 -0.5502 23609TIP3 OH227400 0.554 9.426 10.500 0.3730 0.1136 0.1379 23609TIP3 H127401 0.545 9.447 10.592 -1.6538 0.6217 -0.1197 23609TIP3 H227402 0.573 9.332 10.498 0.6401 0.1448 1.0602 23610TIP3 OH227403 3.079 7.906 11.573 0.0075 0.7403 -0.0279 23610TIP3 H127404 3.047 7.868 11.655 -0.9458 -0.9032 -1.0905 23610TIP3 H227405 3.002 7.946 11.533 -0.4402 -1.5790 -1.7203 23611TIP3 OH227406 2.025 8.015 0.265 0.5842 0.8869 0.1607 23611TIP3 H127407 1.964 8.085 0.241 0.9751 1.1754 0.0056 23611TIP3 H227408 2.012 8.004 0.359 -0.6402 0.0481 -0.0827 23612TIP3 OH227409 0.114 3.570 11.654 0.0478 -0.4992 -0.2128 23612TIP3 H127410 0.133 3.498 11.713 0.5170 -1.5397 -1.5948 23612TIP3 H227411 0.057 3.628 11.705 0.0686 -1.5794 1.0913 23613TIP3 OH227412 11.107 10.741 12.824 0.0542 -0.0239 0.1162 23613TIP3 H127413 11.034 10.719 12.882 -1.3293 -1.8114 -2.1170 23613TIP3 H227414 11.144 10.821 12.861 0.5242 -1.9814 4.5159 23614TIP3 OH227415 5.523 3.955 3.319 0.0669 0.1836 0.4018 23614TIP3 H127416 5.583 4.006 3.373 -0.3170 1.5781 -0.4315 23614TIP3 H227417 5.450 4.015 3.301 -0.4356 -0.6772 -0.5681 23615TIP3 OH227418 0.509 3.387 1.727 0.0684 -0.1449 0.3320 23615TIP3 H127419 0.437 3.330 1.753 -0.0672 0.7604 2.1637 23615TIP3 H227420 0.557 3.402 1.809 1.3761 0.5948 -0.5386 23616TIP3 OH227421 0.022 7.417 12.063 -0.8746 -0.3088 0.0320 23616TIP3 H127422 0.100 7.455 12.102 1.0475 -1.8094 -2.0216 23616TIP3 H227423 0.041 7.323 12.059 -2.3646 -0.5989 -1.3861 23617TIP3 OH227424 0.216 5.008 0.413 -0.2359 -0.8426 -0.5381 23617TIP3 H127425 0.263 5.085 0.382 -1.0997 0.2097 0.6970 23617TIP3 H227426 0.277 4.967 0.476 -1.7546 1.9825 3.1366 23618TIP3 OH227427 2.988 7.779 5.123 -0.3589 -0.4542 -0.1729 23618TIP3 H127428 2.920 7.798 5.187 0.7071 2.1283 0.3632 23618TIP3 H227429 2.953 7.812 5.040 -1.1059 -2.3460 -0.6461 23619TIP3 OH227430 10.421 9.623 2.516 -0.3070 -0.1856 -0.7451 23619TIP3 H127431 10.470 9.662 2.588 0.0619 -0.3581 -0.8994 23619TIP3 H227432 10.464 9.539 2.500 -0.3371 -0.1184 -1.2107 23620TIP3 OH227433 1.017 4.233 1.784 -0.5126 -0.2628 -0.0948 23620TIP3 H127434 0.944 4.172 1.778 -0.9480 0.4114 -2.5629 23620TIP3 H227435 1.089 4.188 1.740 -0.6069 0.6224 -1.2009 23621TIP3 OH227436 5.411 4.296 1.170 0.6804 -0.1766 0.4196 23621TIP3 H127437 5.426 4.318 1.263 0.6703 -0.7155 0.5486 23621TIP3 H227438 5.496 4.263 1.140 0.2093 -1.7620 0.7384 23622TIP3 OH227439 1.305 7.830 10.653 -0.5489 0.0428 -0.3069 23622TIP3 H127440 1.389 7.875 10.655 -0.7811 0.5973 -2.0261 23622TIP3 H227441 1.261 7.859 10.733 -0.3816 2.2710 -0.9696 23623TIP3 OH227442 4.476 2.117 9.544 -1.0786 0.3598 0.1557 23623TIP3 H127443 4.381 2.111 9.556 -1.2542 -1.3366 -1.6039 23623TIP3 H227444 4.496 2.049 9.480 1.5682 -0.4636 1.6900 23624TIP3 OH227445 2.360 1.310 11.475 -0.0932 0.3305 -0.8518 23624TIP3 H127446 2.316 1.226 11.464 1.8588 -0.8940 0.3228 23624TIP3 H227447 2.394 1.331 11.388 -0.2240 -0.3114 -1.0627 23625TIP3 OH227448 11.215 6.460 11.629 -1.0097 0.7435 0.1578 23625TIP3 H127449 11.279 6.432 11.563 -0.6654 0.0829 0.7556 23625TIP3 H227450 11.266 6.512 11.691 -1.7795 3.5106 -1.3506 23626TIP3 OH227451 2.292 9.354 9.325 0.1470 0.5770 0.4639 23626TIP3 H127452 2.225 9.337 9.259 1.2030 -1.7276 -0.1169 23626TIP3 H227453 2.375 9.343 9.279 0.9282 -1.5480 2.1640 23627TIP3 OH227454 0.877 8.381 0.839 -0.0378 -0.0623 -0.5457 23627TIP3 H127455 0.967 8.370 0.808 -0.4383 -1.1541 -1.3729 23627TIP3 H227456 0.864 8.476 0.844 1.0953 0.1050 -0.5815 23628TIP3 OH227457 5.836 7.771 12.683 -0.2931 0.0708 0.0376 23628TIP3 H127458 5.772 7.835 12.714 0.1939 0.7580 -0.3416 23628TIP3 H227459 5.893 7.821 12.624 2.2734 0.1956 2.3985 23629TIP3 OH227460 2.861 3.665 3.218 -0.0451 -0.6180 -0.5830 23629TIP3 H127461 2.828 3.751 3.194 -1.7692 -1.0887 -0.0748 23629TIP3 H227462 2.869 3.618 3.134 0.1687 -0.2134 -0.7906 23630TIP3 OH227463 11.378 11.064 11.954 -0.2051 -0.0547 0.3458 23630TIP3 H127464 11.460 11.081 11.999 -1.0544 2.2867 1.1347 23630TIP3 H227465 11.398 11.076 11.861 0.0465 2.1924 0.6383 23631TIP3 OH227466 3.533 2.981 10.794 -0.2744 0.2192 -0.1810 23631TIP3 H127467 3.550 2.940 10.709 1.0475 -0.0564 0.1870 23631TIP3 H227468 3.620 2.991 10.833 -0.8717 0.2414 1.1888 23632TIP3 OH227469 3.567 6.051 3.502 0.3812 -0.3559 -0.1753 23632TIP3 H127470 3.649 6.002 3.501 -0.3550 -1.6734 0.8355 23632TIP3 H227471 3.588 6.133 3.458 2.4338 -0.3436 0.6921 23633TIP3 OH227472 10.013 10.104 1.434 -0.3263 0.8234 0.9966 23633TIP3 H127473 10.028 10.041 1.504 0.7183 1.5560 1.4633 23633TIP3 H227474 10.096 10.108 1.387 -1.7941 -1.7614 -2.1225 23634TIP3 OH227475 6.382 9.537 13.218 0.7732 -0.3630 0.2336 23634TIP3 H127476 6.413 9.472 13.280 1.0270 -0.2905 0.1851 23634TIP3 H227477 6.383 9.619 13.267 2.4059 -0.0377 -0.2823 23635TIP3 OH227478 9.780 10.290 9.344 -0.2353 0.0784 0.2443 23635TIP3 H127479 9.744 10.204 9.321 -0.9881 -0.0979 1.9621 23635TIP3 H227480 9.709 10.334 9.391 1.2313 0.3418 2.3387 23636TIP3 OH227481 9.295 5.951 1.859 0.0472 1.1617 -0.4978 23636TIP3 H127482 9.211 5.908 1.878 -0.2832 0.3187 -3.2918 23636TIP3 H227483 9.288 6.037 1.900 -1.9570 0.8968 -0.1680 23637TIP3 OH227484 1.031 6.764 11.202 0.2122 -0.6469 -0.0725 23637TIP3 H127485 1.084 6.780 11.124 0.8733 0.8546 0.6458 23637TIP3 H227486 1.076 6.693 11.248 0.2993 -0.9460 -0.6131 23638TIP3 OH227487 11.469 7.788 9.566 0.1040 0.4328 0.1573 23638TIP3 H127488 11.465 7.781 9.661 4.3977 -0.2913 0.4732 23638TIP3 H227489 11.404 7.725 9.534 0.2873 -1.1193 2.6283 23639TIP3 OH227490 9.043 5.867 1.944 0.5420 -0.6002 -0.0133 23639TIP3 H127491 8.963 5.847 1.895 1.0476 -3.3031 0.1117 23639TIP3 H227492 9.013 5.890 2.031 -0.2177 1.8000 -0.8215 23640TIP3 OH227493 8.629 6.969 9.316 0.6891 0.4435 -0.0944 23640TIP3 H127494 8.566 7.000 9.380 1.0591 1.4815 -0.2155 23640TIP3 H227495 8.654 6.882 9.347 -0.9273 -0.0707 -0.1577 23641TIP3 OH227496 9.458 6.241 10.129 -0.0715 -0.0846 -0.3401 23641TIP3 H127497 9.492 6.240 10.219 -3.4220 -0.6957 1.0716 23641TIP3 H227498 9.432 6.332 10.115 -2.0060 -0.4713 0.4280 23642TIP3 OH227499 1.176 4.749 0.604 -0.2932 -0.2902 -0.4425 23642TIP3 H127500 1.174 4.796 0.687 0.3601 0.0210 -0.5938 23642TIP3 H227501 1.121 4.801 0.546 1.6449 1.2130 -1.0574 23643TIP3 OH227502 5.843 5.704 10.205 0.1852 0.2474 -0.1433 23643TIP3 H127503 5.831 5.731 10.114 1.7343 0.0925 -0.4159 23643TIP3 H227504 5.938 5.696 10.215 -0.0639 -2.1788 0.7674 23644TIP3 OH227505 5.513 10.284 10.262 0.3443 -0.3246 0.3617 23644TIP3 H127506 5.539 10.276 10.170 -1.0224 0.1897 -0.0910 23644TIP3 H227507 5.446 10.217 10.274 -1.5289 1.4057 0.1641 23645TIP3 OH227508 0.297 7.490 8.719 -0.2393 0.0001 0.2879 23645TIP3 H127509 0.249 7.434 8.658 1.8941 -0.7721 -0.7983 23645TIP3 H227510 0.277 7.579 8.690 -0.1735 -0.3298 -0.8258 23646TIP3 OH227511 10.269 4.033 0.623 -0.3592 0.5594 0.2158 23646TIP3 H127512 10.178 4.006 0.606 -0.0224 0.4139 -1.4978 23646TIP3 H227513 10.314 3.952 0.646 -0.5278 0.5511 0.5336 23647TIP3 OH227514 6.815 10.129 0.159 -0.4286 -0.2715 0.3265 23647TIP3 H127515 6.769 10.207 0.129 2.9015 0.9316 -2.2162 23647TIP3 H227516 6.813 10.069 0.084 1.5607 -0.4124 0.3515 23648TIP3 OH227517 5.063 11.125 4.352 0.0072 0.1838 0.1684 23648TIP3 H127518 4.984 11.143 4.302 0.0837 0.7924 0.2586 23648TIP3 H227519 5.080 11.206 4.400 0.0747 -0.3065 0.9890 23649TIP3 OH227520 1.405 9.023 1.146 0.0759 -0.5229 -0.7548 23649TIP3 H127521 1.449 8.977 1.218 -0.9248 -0.7995 -0.3127 23649TIP3 H227522 1.361 8.954 1.097 -0.6045 -0.1580 -0.6676 23650TIP3 OH227523 0.531 3.346 0.305 -0.5609 -0.1652 -0.1590 23650TIP3 H127524 0.617 3.374 0.275 0.1267 0.7172 2.4109 23650TIP3 H227525 0.546 3.260 0.345 -1.0393 -0.3905 -0.4506 23651TIP3 OH227526 1.704 8.265 1.255 -0.7670 0.3280 -0.8139 23651TIP3 H127527 1.709 8.277 1.350 -0.8683 -2.2517 -0.4093 23651TIP3 H227528 1.735 8.348 1.219 2.8369 0.1912 1.4685 23652TIP3 OH227529 3.448 9.223 3.764 0.6310 -0.2893 0.0956 23652TIP3 H127530 3.369 9.273 3.745 -1.0031 -2.1940 1.4979 23652TIP3 H227531 3.475 9.251 3.852 2.4407 1.3729 -0.8937 23653TIP3 OH227532 4.327 2.587 4.087 -0.1279 -0.3341 0.2636 23653TIP3 H127533 4.319 2.568 3.994 3.7215 1.3122 -0.6326 23653TIP3 H227534 4.323 2.501 4.130 -2.0505 -1.1085 -1.3269 23654TIP3 OH227535 6.898 8.315 11.360 -0.0421 -0.0118 -0.0025 23654TIP3 H127536 6.819 8.369 11.353 -0.6252 -0.8950 -0.2617 23654TIP3 H227537 6.965 8.366 11.315 -0.8359 0.0184 -1.1874 23655TIP3 OH227538 3.734 -0.001 10.993 -0.1850 0.2728 0.5781 23655TIP3 H127539 3.759 -0.057 10.919 0.6796 -1.8289 2.3511 23655TIP3 H227540 3.799 0.070 10.992 0.7205 -0.5312 0.1557 23656TIP3 OH227541 3.176 0.566 13.016 0.3123 -0.1256 -0.5333 23656TIP3 H127542 3.119 0.642 13.002 2.2080 1.5034 0.0471 23656TIP3 H227543 3.221 0.555 12.932 1.1324 0.3832 -0.1713 23657TIP3 OH227544 4.633 7.953 2.631 -0.4745 0.0256 0.3716 23657TIP3 H127545 4.624 7.858 2.618 -0.9996 0.1128 0.0670 23657TIP3 H227546 4.564 7.975 2.694 -0.2351 0.1785 0.5823 23658TIP3 OH227547 0.530 2.501 10.164 0.0119 0.0273 0.3790 23658TIP3 H127548 0.558 2.468 10.078 -1.4689 -1.8298 0.5277 23658TIP3 H227549 0.494 2.587 10.145 0.4521 -0.0088 -0.7422 23659TIP3 OH227550 0.260 0.776 11.463 -0.0048 0.5879 -0.3944 23659TIP3 H127551 0.194 0.830 11.507 -1.5958 0.4495 -2.4924 23659TIP3 H227552 0.333 0.836 11.448 -0.4514 1.2892 0.1377 23660TIP3 OH227553 6.355 5.873 9.597 -0.2380 0.2954 0.0252 23660TIP3 H127554 6.328 5.927 9.523 -0.9704 0.2552 0.2491 23660TIP3 H227555 6.354 5.784 9.563 1.1878 0.4222 -0.4060 23661TIP3 OH227556 9.865 0.387 10.772 0.2277 0.1700 -0.1613 23661TIP3 H127557 9.886 0.469 10.729 0.3372 -0.2946 -1.0243 23661TIP3 H227558 9.779 0.363 10.737 0.8741 -0.8484 -1.1321 23662TIP3 OH227559 10.648 6.066 11.241 0.1959 -0.4441 -0.6877 23662TIP3 H127560 10.621 6.143 11.290 1.6334 -0.1640 -0.2923 23662TIP3 H227561 10.652 6.096 11.150 -0.8500 -0.5180 -0.7716 23663TIP3 OH227562 10.036 3.042 10.086 -0.2427 -0.5511 -0.0083 23663TIP3 H127563 9.950 3.062 10.124 0.0782 -1.7493 1.4461 23663TIP3 H227564 10.025 3.058 9.993 -1.5177 1.0704 0.3742 23664TIP3 OH227565 9.628 4.717 1.836 0.5002 0.0571 -0.1584 23664TIP3 H127566 9.691 4.653 1.803 1.0233 0.8335 -0.7282 23664TIP3 H227567 9.572 4.668 1.895 0.7682 -0.9610 -0.7228 23665TIP3 OH227568 6.759 6.790 11.399 0.1566 -0.0854 0.1177 23665TIP3 H127569 6.752 6.796 11.304 -0.3891 0.0735 0.1633 23665TIP3 H227570 6.669 6.794 11.430 0.2123 -1.5858 0.5671 23666TIP3 OH227571 0.813 5.230 2.220 -0.0067 0.0173 -0.6264 23666TIP3 H127572 0.782 5.163 2.160 1.2818 0.1727 -1.4990 23666TIP3 H227573 0.893 5.193 2.258 -1.2354 -0.4542 1.7133 23667TIP3 OH227574 10.214 0.318 1.083 -0.1085 -0.0043 -0.9869 23667TIP3 H127575 10.274 0.250 1.115 -0.1097 0.0489 -0.8696 23667TIP3 H227576 10.244 0.398 1.127 0.5019 0.2685 -1.8544 23668TIP3 OH227577 8.321 2.759 1.558 0.1766 -0.1014 -0.1191 23668TIP3 H127578 8.417 2.750 1.558 0.2576 0.6748 -0.7698 23668TIP3 H227579 8.292 2.701 1.488 0.1013 -0.8732 0.5335 23669TIP3 OH227580 0.141 7.452 13.293 -0.6638 0.2044 -0.0349 23669TIP3 H127581 0.190 7.523 13.334 -0.3802 1.7382 -2.8226 23669TIP3 H227582 0.192 7.428 13.216 -2.3151 -0.8829 -0.8563 23670TIP3 OH227583 4.071 1.729 12.117 -0.4446 -0.1484 -0.0691 23670TIP3 H127584 4.129 1.782 12.063 -1.7897 1.4647 -0.0086 23670TIP3 H227585 4.117 1.720 12.200 -0.2342 1.0662 -0.0367 23671TIP3 OH227586 11.652 1.734 0.245 -0.3108 -0.1120 -0.0666 23671TIP3 H127587 11.608 1.819 0.244 3.3434 2.0253 0.8602 23671TIP3 H227588 11.595 1.677 0.194 -2.8632 2.9254 -0.9375 23672TIP3 OH227589 8.586 8.298 3.589 -0.1630 -0.0894 0.0560 23672TIP3 H127590 8.570 8.317 3.496 2.5789 0.1055 -0.4735 23672TIP3 H227591 8.667 8.345 3.609 -0.3237 -0.6797 2.3919 23673TIP3 OH227592 11.553 1.963 10.618 -0.3690 0.2953 -0.4422 23673TIP3 H127593 11.532 2.057 10.621 0.5553 0.5159 -0.6157 23673TIP3 H227594 11.496 1.928 10.549 -0.2806 0.8548 -0.8096 23674TIP3 OH227595 3.261 11.582 10.298 0.0371 -0.8754 0.0706 23674TIP3 H127596 3.184 11.604 10.244 0.5215 0.0171 -0.2756 23674TIP3 H227597 3.224 11.555 10.382 -0.6570 0.2037 0.1411 23675TIP3 OH227598 2.594 6.493 11.782 0.2007 -0.2911 0.0294 23675TIP3 H127599 2.609 6.539 11.864 -0.0663 0.7424 -0.4886 23675TIP3 H227600 2.529 6.546 11.736 0.4905 -0.7497 -0.9292 23676TIP3 OH227601 3.954 5.760 11.769 -0.1212 -0.3164 0.4620 23676TIP3 H127602 4.041 5.741 11.803 -0.5941 0.0999 1.9810 23676TIP3 H227603 3.896 5.698 11.815 -0.6018 -0.7841 -0.7373 23677TIP3 OH227604 4.613 10.664 10.180 -0.0372 0.0075 0.1987 23677TIP3 H127605 4.519 10.660 10.198 -0.5092 -1.0479 -2.0856 23677TIP3 H227606 4.637 10.573 10.162 0.6972 0.6201 -2.2871 23678TIP3 OH227607 1.549 11.088 10.815 -0.2194 0.1321 0.3956 23678TIP3 H127608 1.632 11.127 10.785 0.1419 0.0585 1.2526 23678TIP3 H227609 1.573 10.999 10.842 -0.4121 0.3552 1.3582 23679TIP3 OH227610 0.861 0.379 11.580 -0.4469 0.0369 -0.1843 23679TIP3 H127611 0.848 0.286 11.562 0.7804 -0.0247 -0.8006 23679TIP3 H227612 0.913 0.380 11.661 -1.6162 0.2373 0.6009 23680TIP3 OH227613 3.180 5.256 1.403 -0.7889 -0.0004 -0.2116 23680TIP3 H127614 3.105 5.306 1.435 -0.3694 -0.0617 0.9266 23680TIP3 H227615 3.183 5.178 1.460 -1.5062 -1.4272 -2.0175 23681TIP3 OH227616 2.381 5.964 1.460 0.1289 0.5389 0.1015 23681TIP3 H127617 2.407 5.887 1.409 1.1289 0.3417 0.8763 23681TIP3 H227618 2.369 6.033 1.396 -3.2172 -0.8106 -0.9330 23682TIP3 OH227619 0.926 0.072 3.698 0.3056 -0.0414 -0.1623 23682TIP3 H127620 0.923 0.027 3.614 -1.1751 0.3225 -0.3266 23682TIP3 H227621 0.869 0.021 3.755 1.1698 -0.1915 0.5839 23683TIP3 OH227622 9.960 9.778 10.871 -0.2777 0.1984 0.4004 23683TIP3 H127623 9.993 9.745 10.954 3.4402 -1.1954 -1.3888 23683TIP3 H227624 9.876 9.734 10.859 0.4496 -1.8166 2.1402 23684TIP3 OH227625 6.132 6.052 9.747 -0.2282 0.1148 0.0792 23684TIP3 H127626 6.130 5.976 9.806 -0.4029 1.0150 1.2644 23684TIP3 H227627 6.183 6.023 9.672 -1.0217 -1.4663 0.1114 23685TIP3 OH227628 3.400 11.295 0.672 0.1004 0.0111 0.1179 23685TIP3 H127629 3.447 11.228 0.623 0.7195 -0.0092 0.7185 23685TIP3 H227630 3.326 11.318 0.616 1.1250 0.4464 -1.1177 23686TIP3 OH227631 1.548 7.109 4.637 -0.0638 -0.1853 0.5388 23686TIP3 H127632 1.606 7.185 4.641 0.8778 -0.8478 0.0988 23686TIP3 H227633 1.606 7.034 4.650 -1.0039 -0.8224 1.1672 23687TIP3 OH227634 0.362 7.782 1.729 0.0927 0.0631 -0.1569 23687TIP3 H127635 0.324 7.847 1.670 0.2493 -0.2956 -0.6520 23687TIP3 H227636 0.324 7.699 1.702 1.4888 -0.3614 -0.8971 23688TIP3 OH227637 10.564 8.712 1.639 -0.8287 -0.3381 0.6594 23688TIP3 H127638 10.645 8.756 1.614 -0.4161 -0.7857 1.1637 23688TIP3 H227639 10.553 8.642 1.574 -0.5079 -0.6234 0.9069 23689TIP3 OH227640 1.470 3.544 13.474 0.2504 -0.0562 -0.0218 23689TIP3 H127641 1.561 3.566 13.495 0.6057 0.0370 -1.5361 23689TIP3 H227642 1.457 3.458 13.514 0.7457 0.2567 0.8524 23690TIP3 OH227643 9.480 8.792 12.057 0.3525 -0.1884 0.4147 23690TIP3 H127644 9.386 8.784 12.074 0.1958 0.4889 -0.0759 23690TIP3 H227645 9.515 8.705 12.075 -0.5547 -0.7698 -0.4741 23691TIP3 OH227646 11.152 8.196 4.407 0.9989 0.0022 0.4066 23691TIP3 H127647 11.063 8.184 4.375 0.6855 -0.1000 1.2726 23691TIP3 H227648 11.147 8.273 4.464 1.8506 1.0748 -0.9122 23692TIP3 OH227649 0.110 9.156 2.483 -0.3358 0.3941 0.0515 23692TIP3 H127650 0.123 9.066 2.454 2.8958 0.0147 2.2294 23692TIP3 H227651 0.158 9.210 2.420 -0.2434 0.3829 0.1137 23693TIP3 OH227652 3.275 11.263 1.041 0.0722 0.1469 0.1495 23693TIP3 H127653 3.352 11.207 1.048 1.0987 1.6702 2.6894 23693TIP3 H227654 3.300 11.330 0.976 0.2995 -0.1912 -0.1137 23694TIP3 OH227655 3.082 7.439 2.891 0.2574 0.6902 -0.3912 23694TIP3 H127656 3.120 7.383 2.959 0.0169 1.3899 0.3275 23694TIP3 H227657 3.059 7.378 2.821 0.7662 -0.0092 0.0339 23695TIP3 OH227658 7.081 2.292 12.644 0.1559 -0.8475 0.2897 23695TIP3 H127659 7.134 2.263 12.570 -1.7433 2.2847 -2.5711 23695TIP3 H227660 6.994 2.255 12.628 -0.2641 -0.1908 0.9815 23696TIP3 OH227661 4.458 9.561 3.849 0.6790 -0.5916 -0.1599 23696TIP3 H127662 4.488 9.576 3.939 -1.5808 3.4747 0.1874 23696TIP3 H227663 4.364 9.544 3.858 0.0266 1.6955 -1.6974 23697TIP3 OH227664 8.897 7.553 11.968 -0.1936 0.3264 0.1060 23697TIP3 H127665 8.894 7.460 11.944 -0.3856 0.1182 0.9129 23697TIP3 H227666 8.987 7.568 11.996 -0.8046 -0.3611 2.7492 23698TIP3 OH227667 6.942 10.122 9.126 -0.0924 -0.0157 0.2852 23698TIP3 H127668 6.980 10.200 9.168 1.0079 -0.3514 -0.0567 23698TIP3 H227669 6.848 10.131 9.140 -0.1642 2.1623 -1.0375 23699TIP3 OH227670 7.001 2.579 11.520 -0.0935 -0.2501 0.2920 23699TIP3 H127671 6.949 2.643 11.471 0.3325 0.9348 1.3080 23699TIP3 H227672 6.994 2.498 11.470 -1.1368 0.4432 -0.7332 23700TIP3 OH227673 6.685 8.650 1.692 -0.5644 -0.3656 0.2165 23700TIP3 H127674 6.708 8.695 1.774 1.4782 -0.6359 -0.1581 23700TIP3 H227675 6.659 8.720 1.632 -0.4071 -0.0054 0.5673 23701TIP3 OH227676 1.034 5.013 0.557 0.7620 -0.3148 0.3265 23701TIP3 H127677 0.984 5.080 0.510 -0.9511 -2.4406 -1.0467 23701TIP3 H227678 1.029 5.040 0.648 -2.0780 0.1750 0.1371 23702TIP3 OH227679 4.337 6.339 4.621 -0.4298 -0.0251 0.3052 23702TIP3 H127680 4.328 6.268 4.685 -0.0351 -0.5116 -0.1690 23702TIP3 H227681 4.362 6.415 4.674 1.6278 -0.8097 0.5851 23703TIP3 OH227682 3.474 0.559 3.762 -0.0173 -0.1805 0.2702 23703TIP3 H127683 3.479 0.473 3.803 -1.0214 0.3018 1.4523 23703TIP3 H227684 3.382 0.570 3.740 0.3421 -0.0024 -1.2328 23704TIP3 OH227685 8.584 5.649 3.432 -0.2554 -0.2152 0.4218 23704TIP3 H127686 8.496 5.614 3.443 -1.5291 2.4830 -0.2971 23704TIP3 H227687 8.592 5.668 3.339 1.0870 -0.3924 0.4798 23705TIP3 OH227688 10.281 3.633 11.909 0.0158 0.2980 0.2657 23705TIP3 H127689 10.311 3.716 11.947 -1.1625 1.3402 -1.0123 23705TIP3 H227690 10.189 3.627 11.934 -0.3485 0.2190 -1.0306 23706TIP3 OH227691 6.483 10.483 2.526 -0.3262 -0.1008 -0.5493 23706TIP3 H127692 6.496 10.410 2.466 -1.5386 -0.4255 -0.4410 23706TIP3 H227693 6.572 10.511 2.550 0.1868 0.1339 -2.5780 23707TIP3 OH227694 10.242 7.964 10.122 -0.1388 0.3389 -0.4121 23707TIP3 H127695 10.235 7.949 10.028 -0.9952 -0.6418 -0.2188 23707TIP3 H227696 10.158 8.004 10.146 -0.1133 0.1607 -0.0046 23708TIP3 OH227697 2.416 6.555 12.133 -0.4542 0.2764 0.2341 23708TIP3 H127698 2.469 6.477 12.153 0.3236 0.6982 -0.1387 23708TIP3 H227699 2.479 6.626 12.127 -0.9826 0.6769 -0.8786 23709TIP3 OH227700 10.120 3.525 4.349 0.3853 0.2353 -0.2144 23709TIP3 H127701 10.175 3.550 4.275 1.1769 2.0318 0.9003 23709TIP3 H227702 10.180 3.493 4.416 -0.0750 0.6190 0.4046 23710TIP3 OH227703 4.737 4.670 1.211 -0.2683 0.3675 -0.3138 23710TIP3 H127704 4.728 4.718 1.294 -2.2880 0.4042 -0.4970 23710TIP3 H227705 4.708 4.581 1.231 0.2887 0.0881 -0.7341 23711TIP3 OH227706 9.057 9.221 10.010 0.6133 0.1808 -0.0936 23711TIP3 H127707 9.028 9.279 10.081 1.0565 1.0803 -0.6446 23711TIP3 H227708 8.979 9.170 9.989 0.5095 -0.2224 1.1453 23712TIP3 OH227709 4.687 0.187 4.084 -0.5256 0.2399 0.6196 23712TIP3 H127710 4.759 0.154 4.030 -0.5294 0.3108 0.5721 23712TIP3 H227711 4.728 0.207 4.168 -0.7562 -1.1436 1.0981 23713TIP3 OH227712 5.392 1.872 2.835 0.0326 0.1919 -0.1068 23713TIP3 H127713 5.364 1.781 2.851 -0.1453 0.1946 -0.3914 23713TIP3 H227714 5.487 1.870 2.845 -0.1718 0.6056 2.9704 23714TIP3 OH227715 2.308 8.941 5.210 0.2348 0.4089 -0.1082 23714TIP3 H127716 2.373 8.893 5.158 0.3689 0.8021 -0.3102 23714TIP3 H227717 2.307 9.028 5.171 0.8365 0.9216 0.9680 23715TIP3 OH227718 11.207 5.114 3.414 -0.2368 -0.3440 -0.2416 23715TIP3 H127719 11.246 5.167 3.484 -0.7021 0.9029 -0.8954 23715TIP3 H227720 11.203 5.173 3.338 1.7906 -2.1318 -1.8598 23716TIP3 OH227721 10.879 11.558 12.054 -0.5375 0.0903 -0.1138 23716TIP3 H127722 10.817 11.570 12.126 0.5437 -1.3027 1.1084 23716TIP3 H227723 10.965 11.550 12.097 0.2345 -0.0758 -1.6120 23717TIP3 OH227724 11.287 8.427 3.537 0.0565 -0.3430 -0.1069 23717TIP3 H127725 11.332 8.421 3.452 -1.9094 -0.3456 -1.2185 23717TIP3 H227726 11.307 8.345 3.581 1.7297 -0.0241 -0.2188 23718TIP3 OH227727 10.470 8.214 5.000 -0.3814 0.3451 -0.1853 23718TIP3 H127728 10.504 8.271 4.932 0.5572 0.6929 0.5537 23718TIP3 H227729 10.418 8.273 5.056 -2.0164 -0.1239 -1.1364 23719TIP3 OH227730 7.586 4.849 9.178 0.1800 0.3168 0.5235 23719TIP3 H127731 7.514 4.798 9.140 -0.2020 0.1803 1.4107 23719TIP3 H227732 7.594 4.816 9.267 0.4366 1.2748 0.8625 23720TIP3 OH227733 10.748 0.722 9.030 -0.1397 0.6569 0.3302 23720TIP3 H127734 10.739 0.639 8.982 -0.7834 0.8718 0.0648 23720TIP3 H227735 10.841 0.729 9.049 -0.3435 -1.5044 2.7742 23721TIP3 OH227736 4.288 0.792 11.745 -0.6328 -0.1744 -0.3164 23721TIP3 H127737 4.287 0.803 11.650 -3.3627 1.2569 -0.2330 23721TIP3 H227738 4.222 0.724 11.761 -0.3603 -0.2408 0.5683 23722TIP3 OH227739 9.365 11.583 10.676 -0.2475 -0.0863 0.1911 23722TIP3 H127740 9.445 11.562 10.723 -0.0436 0.0441 -0.0988 23722TIP3 H227741 9.380 11.670 10.638 1.0011 -1.5508 -3.0830 23723TIP3 OH227742 3.399 3.120 2.420 -0.4190 0.0632 -0.3457 23723TIP3 H127743 3.486 3.083 2.434 -0.9505 -0.8554 0.6634 23723TIP3 H227744 3.413 3.190 2.356 0.5941 -2.0844 -2.6865 23724TIP3 OH227745 10.249 1.092 1.171 -0.2099 0.4411 0.3702 23724TIP3 H127746 10.290 1.073 1.086 -0.2309 -1.0264 0.6743 23724TIP3 H227747 10.186 1.161 1.151 -0.5984 -0.2474 -0.9275 23725TIP3 OH227748 7.088 1.543 10.359 -0.1880 -0.0599 0.0102 23725TIP3 H127749 7.059 1.455 10.382 1.7467 -0.7572 -0.0581 23725TIP3 H227750 7.029 1.600 10.409 -1.9181 -1.3269 -0.4667 23726TIP3 OH227751 3.001 0.264 8.396 -0.0893 -0.2164 0.5375 23726TIP3 H127752 2.910 0.279 8.369 -0.3065 -1.0355 0.7621 23726TIP3 H227753 3.047 0.245 8.315 -0.4332 -1.2275 0.5621 23727TIP3 OH227754 6.738 0.938 11.607 0.3622 0.2267 -0.2288 23727TIP3 H127755 6.647 0.937 11.575 -0.1911 -1.6606 1.2220 23727TIP3 H227756 6.763 1.030 11.604 -2.2959 1.0997 1.1873 23728TIP3 OH227757 5.787 3.401 9.660 0.7081 -0.0391 -0.3722 23728TIP3 H127758 5.783 3.497 9.662 1.8732 0.0265 -0.8068 23728TIP3 H227759 5.695 3.374 9.663 0.3743 1.0408 1.5813 23729TIP3 OH227760 9.431 11.243 0.039 0.3478 0.4966 0.2908 23729TIP3 H127761 9.399 11.203 -0.042 -2.2299 2.1229 0.3946 23729TIP3 H227762 9.513 11.196 0.058 -0.0141 -1.3257 -2.1191 23730TIP3 OH227763 0.035 0.826 2.912 0.0349 0.0991 -0.1873 23730TIP3 H127764 0.083 0.884 2.972 0.5305 -0.6857 0.2137 23730TIP3 H227765 0.001 0.883 2.844 2.4186 0.6023 -1.0537 23731TIP3 OH227766 4.399 7.492 1.381 0.0513 0.0061 0.2260 23731TIP3 H127767 4.465 7.561 1.394 0.0933 -0.0365 0.2389 23731TIP3 H227768 4.368 7.471 1.469 -0.8787 0.8941 0.1256 23732TIP3 OH227769 9.099 8.714 3.701 0.5493 0.1055 -0.0463 23732TIP3 H127770 9.093 8.787 3.640 0.5218 0.5596 0.4911 23732TIP3 H227771 9.189 8.715 3.733 0.9378 -0.9363 -1.0471 23733TIP3 OH227772 2.023 1.989 10.754 0.0016 0.1731 0.1545 23733TIP3 H127773 2.013 2.035 10.671 -2.0892 -0.8813 -0.2211 23733TIP3 H227774 2.073 1.910 10.732 -0.1211 0.1382 0.0052 23734TIP3 OH227775 2.264 4.829 2.783 0.4074 -0.0310 -0.0345 23734TIP3 H127776 2.289 4.913 2.819 0.2998 -0.6409 1.5109 23734TIP3 H227777 2.184 4.805 2.829 1.2735 -1.6958 0.7115 23735TIP3 OH227778 9.003 11.420 0.171 -0.6268 -0.7399 -0.0082 23735TIP3 H127779 9.045 11.486 0.227 2.9156 -1.4478 -1.5532 23735TIP3 H227780 8.956 11.471 0.105 0.9804 0.2961 -0.4170 23736TIP3 OH227781 8.645 6.422 12.775 0.3007 0.3602 0.1687 23736TIP3 H127782 8.616 6.443 12.864 -1.3894 -2.0875 0.2811 23736TIP3 H227783 8.574 6.452 12.719 -1.5081 -3.3546 0.2275 23737TIP3 OH227784 8.659 1.235 3.546 0.1786 0.2945 0.5596 23737TIP3 H127785 8.665 1.322 3.583 -0.4315 0.2348 0.8124 23737TIP3 H227786 8.630 1.179 3.618 0.7005 -0.1488 0.4397 23738TIP3 OH227787 11.444 7.956 1.572 0.2166 -0.0881 0.2698 23738TIP3 H127788 11.513 7.986 1.513 -0.4967 1.4174 0.1425 23738TIP3 H227789 11.371 7.932 1.515 0.5777 -1.5651 0.4071 23739TIP3 OH227790 1.703 2.300 4.197 0.4639 -0.1404 -0.3752 23739TIP3 H127791 1.705 2.323 4.290 0.7668 1.3192 -0.7165 23739TIP3 H227792 1.795 2.305 4.169 0.2704 0.3299 -0.9457 23740TIP3 OH227793 0.922 11.539 2.344 -0.1244 1.1650 -0.3033 23740TIP3 H127794 0.929 11.633 2.328 2.4194 0.6039 -3.5423 23740TIP3 H227795 0.934 11.499 2.258 0.1522 -2.1990 1.1362 23741TIP3 OH227796 6.204 6.156 10.561 0.0771 -0.3806 0.7368 23741TIP3 H127797 6.152 6.220 10.512 0.0350 -1.0058 -0.0438 23741TIP3 H227798 6.162 6.152 10.647 0.1612 0.7386 0.8552 23742TIP3 OH227799 0.383 10.929 9.172 0.3523 0.3939 -0.2462 23742TIP3 H127800 0.365 10.906 9.263 1.2063 -0.3936 -0.2566 23742TIP3 H227801 0.472 10.965 9.174 -0.6686 3.0890 -0.3606 23743TIP3 OH227802 10.155 9.496 0.157 0.0175 0.1385 0.6691 23743TIP3 H127803 10.183 9.405 0.168 0.9668 0.3179 -0.1411 23743TIP3 H227804 10.067 9.498 0.194 -0.3278 -1.2907 -0.0038 23744TIP3 OH227805 10.619 9.718 0.680 -0.5582 -0.0939 0.0062 23744TIP3 H127806 10.557 9.693 0.612 0.7934 -1.4849 -0.7718 23744TIP3 H227807 10.597 9.662 0.754 -0.8940 0.1732 0.1140 23745TIP3 OH227808 6.100 2.431 3.064 0.0258 -0.1346 0.3751 23745TIP3 H127809 6.190 2.444 3.095 -0.1116 1.3500 0.2378 23745TIP3 H227810 6.049 2.497 3.112 -0.9776 -0.8894 0.3749 23746TIP3 OH227811 8.841 0.226 0.597 0.4279 -0.0181 -0.1280 23746TIP3 H127812 8.827 0.294 0.531 0.8154 0.5396 0.3480 23746TIP3 H227813 8.922 0.254 0.642 -0.5737 0.3827 1.5118 23747TIP3 OH227814 0.812 4.597 12.914 0.2596 0.0843 0.5099 23747TIP3 H127815 0.848 4.558 12.994 1.5430 0.4933 0.1581 23747TIP3 H227816 0.833 4.534 12.845 -1.1353 -0.4242 0.5282 23748TIP3 OH227817 7.417 3.747 11.557 0.0550 0.1767 0.2507 23748TIP3 H127818 7.367 3.670 11.532 -1.3214 1.1516 -0.0605 23748TIP3 H227819 7.411 3.806 11.482 -0.2270 1.2215 1.0733 23749TIP3 OH227820 1.976 4.792 3.489 -0.8379 0.2290 0.0559 23749TIP3 H127821 1.946 4.703 3.473 -0.6525 -0.0572 1.2022 23749TIP3 H227822 1.959 4.839 3.407 0.4230 -1.2074 -1.0800 23750TIP3 OH227823 2.951 6.088 11.271 0.2419 0.4885 0.3803 23750TIP3 H127824 3.001 6.159 11.312 1.7904 -0.5969 0.4548 23750TIP3 H227825 2.993 6.076 11.186 -0.3786 0.0458 0.1401 23751TIP3 OH227826 0.046 0.187 1.712 0.1931 0.7709 -0.3419 23751TIP3 H127827 0.033 0.188 1.618 3.6685 1.7507 -0.9281 23751TIP3 H227828 0.080 0.273 1.734 -0.9602 0.7431 1.9394 23752TIP3 OH227829 11.560 9.900 1.789 -0.2202 -0.4548 0.0360 23752TIP3 H127830 11.646 9.916 1.749 0.7394 -0.1252 2.0972 23752TIP3 H227831 11.499 9.952 1.736 0.7612 -0.9911 -1.7057 23753TIP3 OH227832 2.194 5.431 11.843 -0.3562 0.4725 -0.5490 23753TIP3 H127833 2.130 5.501 11.832 -0.4858 0.1883 -1.7415 23753TIP3 H227834 2.254 5.464 11.911 -0.4558 1.7119 -1.0273 23754TIP3 OH227835 7.331 2.603 1.043 0.1259 -0.1074 0.1693 23754TIP3 H127836 7.288 2.555 0.972 1.9532 -2.0761 0.3048 23754TIP3 H227837 7.317 2.549 1.121 2.0574 -0.3656 0.3724 23755TIP3 OH227838 1.763 1.745 10.246 0.0679 0.6646 0.8054 23755TIP3 H127839 1.690 1.696 10.283 -0.2893 1.2605 0.9009 23755TIP3 H227840 1.792 1.803 10.317 0.7639 0.3014 0.8322 23756TIP3 OH227841 7.268 7.337 2.372 -0.0146 -0.0727 0.4220 23756TIP3 H127842 7.303 7.316 2.286 0.3224 0.7167 0.3656 23756TIP3 H227843 7.192 7.392 2.354 0.1981 0.2899 0.6430 23757TIP3 OH227844 11.578 9.482 1.757 -0.7143 -0.1519 -0.6360 23757TIP3 H127845 11.637 9.414 1.724 0.7795 0.2493 1.0119 23757TIP3 H227846 11.526 9.438 1.824 -0.2665 0.1112 -0.0970 23758TIP3 OH227847 1.721 9.304 11.316 -0.4125 0.3772 -0.2631 23758TIP3 H127848 1.664 9.374 11.283 1.5244 1.5054 -1.4149 23758TIP3 H227849 1.729 9.320 11.410 0.0349 1.7589 -0.5239 23759TIP3 OH227850 11.069 5.605 4.470 -0.5150 -0.2260 -0.0381 23759TIP3 H127851 11.041 5.574 4.384 -1.0347 -1.4105 0.5424 23759TIP3 H227852 11.161 5.627 4.458 -0.7659 0.3427 -1.0788 23760TIP3 OH227853 7.187 3.715 12.898 0.4128 -0.3513 0.2314 23760TIP3 H127854 7.108 3.720 12.845 0.1601 -1.0950 0.5208 23760TIP3 H227855 7.216 3.624 12.889 0.8746 -0.2513 0.6468 23761TIP3 OH227856 7.364 8.223 12.475 -0.1731 -0.0381 0.1807 23761TIP3 H127857 7.325 8.179 12.400 -2.3148 0.6851 0.7969 23761TIP3 H227858 7.394 8.307 12.440 0.4398 -0.4086 -0.2020 23762TIP3 OH227859 8.046 9.344 12.316 -0.2556 -0.2097 -0.1416 23762TIP3 H127860 8.098 9.410 12.362 0.3004 -1.6288 1.3449 23762TIP3 H227861 8.069 9.355 12.224 1.2316 0.4552 0.2855 23763TIP3 OH227862 10.457 3.960 9.991 -0.4906 -0.6423 -0.7764 23763TIP3 H127863 10.478 3.887 9.933 -1.9643 -1.9543 0.2643 23763TIP3 H227864 10.370 3.989 9.963 -0.1905 0.3182 -0.7625 23764TIP3 OH227865 2.600 4.978 12.911 0.0892 0.3079 -0.0636 23764TIP3 H127866 2.601 4.911 12.843 -0.8104 -0.7054 0.8883 23764TIP3 H227867 2.676 5.032 12.892 -0.6744 0.6711 -2.4653 23765TIP3 OH227868 11.577 2.306 1.260 0.0709 -0.1419 0.3434 23765TIP3 H127869 11.572 2.381 1.319 0.5229 0.4845 -0.3991 23765TIP3 H227870 11.658 2.262 1.286 0.0907 -0.0654 0.4138 23766TIP3 OH227871 7.358 1.357 12.385 0.2606 0.2919 -0.1685 23766TIP3 H127872 7.268 1.355 12.353 1.4735 -0.5843 -4.0233 23766TIP3 H227873 7.354 1.413 12.463 -3.6098 -0.0288 0.0738 23767TIP3 OH227874 6.563 9.023 0.220 -0.1271 0.0242 -0.1240 23767TIP3 H127875 6.645 9.070 0.237 -0.2924 0.9301 -1.6332 23767TIP3 H227876 6.548 8.973 0.299 1.1474 0.9450 0.7535 23768TIP3 OH227877 1.185 11.360 0.631 0.1729 -0.4659 -0.0455 23768TIP3 H127878 1.221 11.376 0.718 -0.4035 0.8040 -0.0133 23768TIP3 H227879 1.099 11.321 0.646 0.2725 -0.6888 -0.0552 23769TIP3 OH227880 7.130 6.189 3.693 0.1819 0.2385 0.3759 23769TIP3 H127881 7.078 6.244 3.751 0.6092 0.5317 0.4880 23769TIP3 H227882 7.104 6.216 3.605 1.6321 1.8761 0.3930 23770TIP3 OH227883 10.992 8.411 12.590 0.6683 -0.0200 -0.4019 23770TIP3 H127884 10.970 8.458 12.670 -1.3934 0.6654 -1.2973 23770TIP3 H227885 11.073 8.364 12.611 -0.1612 -0.4166 2.2851 23771TIP3 OH227886 5.667 5.918 8.544 -0.3645 0.1849 0.0089 23771TIP3 H127887 5.607 5.902 8.471 -0.8717 -0.0018 0.4639 23771TIP3 H227888 5.653 6.009 8.568 -2.7792 -0.6239 2.1394 23772TIP3 OH227889 10.415 2.250 9.076 -0.6236 0.4584 -0.1950 23772TIP3 H127890 10.460 2.335 9.082 -0.8135 0.4597 2.0047 23772TIP3 H227891 10.328 2.272 9.043 -0.6060 1.1146 0.1606 23773TIP3 OH227892 9.857 1.183 0.526 -0.1910 -0.1173 0.2579 23773TIP3 H127893 9.852 1.236 0.446 1.4045 -1.1652 -0.5897 23773TIP3 H227894 9.822 1.240 0.595 -0.0387 1.4356 -0.9006 23774TIP3 OH227895 3.235 1.156 13.206 -0.2205 -0.1159 -0.0604 23774TIP3 H127896 3.276 1.164 13.119 -1.1182 0.2063 -0.4691 23774TIP3 H227897 3.283 1.217 13.261 0.6908 -0.6882 -0.2015 23775TIP3 OH227898 1.858 7.612 12.373 0.1771 -0.0928 -0.0033 23775TIP3 H127899 1.879 7.523 12.346 -0.2658 -0.1127 -0.2894 23775TIP3 H227900 1.862 7.663 12.293 -1.5809 -0.2325 -0.2288 23776TIP3 OH227901 7.612 0.549 12.004 -0.1426 0.1868 -0.1406 23776TIP3 H127902 7.677 0.546 12.075 -0.5195 1.3053 0.2718 23776TIP3 H227903 7.658 0.592 11.932 -0.6467 1.7446 0.4285 23777TIP3 OH227904 0.889 3.744 3.067 0.2065 0.2473 0.1550 23777TIP3 H127905 0.892 3.818 3.128 -0.7956 -0.3675 0.9901 23777TIP3 H227906 0.964 3.689 3.092 2.5179 2.1510 -2.1141 23778TIP3 OH227907 2.135 4.270 12.138 -0.3525 -0.1186 -1.2004 23778TIP3 H127908 2.049 4.278 12.178 0.7562 -0.5820 1.5277 23778TIP3 H227909 2.118 4.241 12.049 -3.0649 1.8177 -1.4149 23779TIP3 OH227910 2.807 10.556 11.798 0.4116 0.6845 -0.8575 23779TIP3 H127911 2.880 10.616 11.809 0.9304 -0.0692 -0.0686 23779TIP3 H227912 2.786 10.526 11.887 1.3768 -1.6802 -1.3341 23780TIP3 OH227913 2.262 1.808 2.461 -0.1260 0.2415 0.4436 23780TIP3 H127914 2.179 1.768 2.436 -0.7247 -0.7267 3.5532 23780TIP3 H227915 2.327 1.739 2.447 -0.0150 0.5404 -0.6540 23781TIP3 OH227916 3.338 2.336 0.068 -0.4513 -0.4897 0.9526 23781TIP3 H127917 3.253 2.341 0.023 -0.4543 -1.6149 0.8008 23781TIP3 H227918 3.334 2.403 0.136 -1.0001 0.2777 0.1862 23782TIP3 OH227919 2.615 1.538 3.407 0.2640 -0.1818 -0.1181 23782TIP3 H127920 2.673 1.574 3.475 -0.5053 -0.6041 0.7833 23782TIP3 H227921 2.539 1.597 3.408 1.3311 1.3826 -2.4573 23783TIP3 OH227922 5.333 8.073 2.518 0.3834 0.0782 0.1920 23783TIP3 H127923 5.281 8.149 2.546 -0.2871 -0.3931 0.2594 23783TIP3 H227924 5.423 8.104 2.520 -0.0447 1.8955 -2.8534 23784TIP3 OH227925 7.663 8.443 11.674 0.0581 -0.3539 0.3613 23784TIP3 H127926 7.669 8.534 11.647 1.1361 -0.9841 -1.7405 23784TIP3 H227927 7.746 8.426 11.719 -0.2478 -0.2479 0.9768 23785TIP3 OH227928 2.901 8.568 10.368 -0.0580 -0.2234 -0.0238 23785TIP3 H127929 2.917 8.516 10.290 -3.4361 -1.0515 -0.3135 23785TIP3 H227930 2.952 8.525 10.437 2.1108 -0.1153 -1.4598 23786TIP3 OH227931 5.813 0.049 3.747 0.0318 0.4001 0.5998 23786TIP3 H127932 5.818 0.138 3.781 0.9809 0.4447 0.3572 23786TIP3 H227933 5.873 -0.002 3.801 -0.3607 -0.0561 0.6152 23787TIP3 OH227934 2.686 1.475 2.036 0.4277 0.2323 -0.1593 23787TIP3 H127935 2.677 1.546 1.973 0.5089 1.7198 1.4207 23787TIP3 H227936 2.745 1.510 2.102 1.1897 -1.6634 0.2229 23788TIP3 OH227937 9.058 8.393 11.855 -0.1097 0.2916 -0.3462 23788TIP3 H127938 9.137 8.444 11.872 -0.8129 1.5729 -0.7609 23788TIP3 H227939 9.069 8.314 11.906 0.1143 1.7451 2.0057 23789TIP3 OH227940 6.580 10.539 2.217 -0.6790 0.0706 0.2188 23789TIP3 H127941 6.581 10.620 2.268 -1.0694 0.3172 -0.1530 23789TIP3 H227942 6.670 10.530 2.185 -0.6732 0.4566 0.1154 23790TIP3 OH227943 11.496 9.533 0.755 0.0224 -0.6156 0.7171 23790TIP3 H127944 11.442 9.459 0.728 0.8417 -0.9812 0.0278 23790TIP3 H227945 11.438 9.587 0.809 -1.1495 -0.7697 -0.3551 23791TIP3 OH227946 8.572 4.553 13.186 0.2594 0.4248 0.2501 23791TIP3 H127947 8.502 4.550 13.121 1.7127 1.3189 -1.4458 23791TIP3 H227948 8.570 4.643 13.220 0.1293 0.2433 0.7332 23792TIP3 OH227949 0.328 4.610 11.616 -0.0344 -0.4174 -0.6719 23792TIP3 H127950 0.422 4.624 11.624 0.5253 -2.9183 -1.9928 23792TIP3 H227951 0.294 4.619 11.705 1.5917 -0.3505 -0.0384 23793TIP3 OH227952 2.029 11.281 4.572 0.0500 -0.0258 -0.0561 23793TIP3 H127953 2.026 11.220 4.499 -1.3729 -1.6669 1.2954 23793TIP3 H227954 2.083 11.237 4.638 -0.1423 0.6412 0.5597 23794TIP3 OH227955 7.749 10.086 4.048 -0.5777 0.0574 0.4037 23794TIP3 H127956 7.840 10.060 4.057 0.4307 1.5765 -3.3389 23794TIP3 H227957 7.699 10.009 4.073 1.7059 -0.9315 2.2139 23795TIP3 OH227958 3.511 0.805 10.595 -0.8557 -0.3646 0.1727 23795TIP3 H127959 3.510 0.740 10.666 -0.5631 0.0369 0.5546 23795TIP3 H227960 3.563 0.764 10.526 -0.2200 -0.3350 0.6183 23796TIP3 OH227961 4.966 2.174 8.979 0.0932 0.0203 -0.2055 23796TIP3 H127962 4.916 2.117 8.920 -0.3538 0.0733 0.1191 23796TIP3 H227963 4.903 2.200 9.046 1.1231 -1.8914 1.6195 23797TIP3 OH227964 1.664 1.549 0.120 -0.0888 -0.0199 0.2753 23797TIP3 H127965 1.704 1.636 0.115 -0.2381 -0.0176 -1.8655 23797TIP3 H227966 1.571 1.566 0.135 0.0444 0.1490 0.9043 23798TIP3 OH227967 6.678 2.278 12.432 -0.4851 -0.4881 -0.0548 23798TIP3 H127968 6.622 2.270 12.354 -1.3860 -0.2842 0.5556 23798TIP3 H227969 6.686 2.373 12.446 -0.1576 -0.5212 -0.0102 23799TIP3 OH227970 7.222 8.946 9.587 -0.4693 -0.6835 -0.0134 23799TIP3 H127971 7.289 9.011 9.568 -0.0224 -0.7814 1.1576 23799TIP3 H227972 7.146 8.974 9.536 -0.1396 0.4927 0.1103 23800TIP3 OH227973 1.313 2.881 10.342 0.2699 -0.0290 0.1691 23800TIP3 H127974 1.308 2.832 10.260 0.4550 1.8079 -1.0003 23800TIP3 H227975 1.278 2.967 10.321 2.0136 1.0869 1.5341 23801TIP3 OH227976 9.471 2.342 8.102 0.0539 -0.1515 -0.6961 23801TIP3 H127977 9.389 2.356 8.150 -0.8374 -0.2674 -2.1159 23801TIP3 H227978 9.479 2.247 8.096 0.7172 -0.1552 0.1039 23802TIP3 OH227979 2.867 9.494 12.349 -0.4467 0.3777 -0.1370 23802TIP3 H127980 2.800 9.556 12.322 -0.9288 0.8272 1.9436 23802TIP3 H227981 2.874 9.505 12.443 0.7837 -1.4408 0.0414 23803TIP3 OH227982 8.860 2.333 2.876 0.2590 0.1923 0.0770 23803TIP3 H127983 8.924 2.285 2.823 0.4122 -0.8240 1.1501 23803TIP3 H227984 8.894 2.329 2.965 -1.4196 -0.6186 0.7335 23804TIP3 OH227985 0.459 8.768 11.664 -0.6606 -0.4622 -0.1196 23804TIP3 H127986 0.417 8.783 11.748 -0.0287 1.4312 -0.0879 23804TIP3 H227987 0.387 8.762 11.601 -1.1196 -1.5604 0.4915 23805TIP3 OH227988 4.353 7.656 9.967 -0.0690 -0.1675 -0.8575 23805TIP3 H127989 4.291 7.692 10.030 1.4221 -0.3900 0.8121 23805TIP3 H227990 4.433 7.642 10.017 0.3086 -3.1649 -2.0879 23806TIP3 OH227991 5.628 6.988 12.496 -0.5527 -0.1747 -0.0101 23806TIP3 H127992 5.546 6.956 12.532 -1.0588 -0.2899 -1.2363 23806TIP3 H227993 5.603 7.047 12.425 0.3633 2.4516 1.6874 23807TIP3 OH227994 2.272 0.254 0.632 -0.0762 0.5608 0.3360 23807TIP3 H127995 2.238 0.301 0.555 -0.1953 1.3925 0.8862 23807TIP3 H227996 2.329 0.317 0.675 1.3273 -0.4537 0.0365 23808TIP3 OH227997 5.161 1.645 2.578 0.0413 0.3904 -0.0853 23808TIP3 H127998 5.151 1.729 2.534 -0.0146 0.1671 -0.5060 23808TIP3 H227999 5.110 1.654 2.659 -1.1193 0.2950 -0.7809 23809TIP3 OH228000 11.140 10.617 13.564 -0.3436 -0.6094 -0.2445 23809TIP3 H128001 11.117 10.615 13.657 -1.0387 0.5711 -0.3839 23809TIP3 H228002 11.071 10.566 13.521 -1.0948 0.4543 -0.3222 23810TIP3 OH228003 0.561 9.224 9.629 -0.3439 -0.7473 0.6418 23810TIP3 H128004 0.652 9.220 9.598 -0.8856 -0.4939 -1.1066 23810TIP3 H228005 0.510 9.187 9.557 -1.8144 1.1009 0.6622 23811TIP3 OH228006 2.683 11.005 12.760 -0.2842 0.1749 0.5571 23811TIP3 H128007 2.705 10.953 12.837 1.7156 -1.3986 -0.9324 23811TIP3 H228008 2.750 11.073 12.757 -0.2622 0.1419 0.1609 23812TIP3 OH228009 8.918 1.490 3.303 -0.0454 0.1810 0.2933 23812TIP3 H128010 8.992 1.481 3.363 -0.2576 -0.7146 0.4429 23812TIP3 H228011 8.931 1.575 3.262 1.2181 -0.0705 0.1173 23813TIP3 OH228012 5.413 11.513 1.837 -0.1437 0.5960 0.1687 23813TIP3 H128013 5.373 11.592 1.873 2.1085 1.7107 0.3838 23813TIP3 H228014 5.501 11.511 1.874 0.6119 -0.8307 -1.5453 23814TIP3 OH228015 9.339 0.182 1.810 0.0455 -0.1978 -0.2632 23814TIP3 H128016 9.343 0.273 1.838 2.9342 -0.6571 1.1979 23814TIP3 H228017 9.309 0.185 1.720 -1.9619 1.9845 0.3810 23815TIP3 OH228018 0.225 6.193 1.770 0.1253 0.4284 0.6551 23815TIP3 H128019 0.138 6.175 1.806 0.3016 -0.7105 0.5667 23815TIP3 H228020 0.278 6.216 1.846 -0.1625 0.7446 0.7603 23816TIP3 OH228021 2.290 11.609 11.017 -0.2641 -0.4951 -0.0457 23816TIP3 H128022 2.235 11.533 11.001 1.7280 -1.7150 -1.5709 23816TIP3 H228023 2.359 11.577 11.076 -0.3718 0.6286 0.7249 23817TIP3 OH228024 9.629 11.495 10.777 -0.0208 1.1971 -0.0845 23817TIP3 H128025 9.599 11.509 10.867 -0.6754 -1.8799 0.3186 23817TIP3 H228026 9.724 11.498 10.783 0.0509 -1.2061 1.2859 23818TIP3 OH228027 4.275 5.615 1.302 -0.4535 0.1057 -0.0551 23818TIP3 H128028 4.311 5.530 1.328 1.4237 1.0438 0.5731 23818TIP3 H228029 4.311 5.630 1.215 -1.5533 -0.1539 -0.5624 23819TIP3 OH228030 8.804 8.915 12.942 -0.5376 0.1193 0.2805 23819TIP3 H128031 8.835 8.948 12.858 -0.3719 1.2085 0.7524 23819TIP3 H228032 8.735 8.976 12.968 -1.0563 -0.5919 0.6372 23820TIP3 OH228033 7.328 8.609 11.678 0.2848 0.8245 0.2570 23820TIP3 H128034 7.359 8.523 11.707 -0.9419 0.6742 1.2173 23820TIP3 H228035 7.360 8.669 11.745 0.4727 1.0109 0.0029 23821TIP3 OH228036 11.394 6.307 9.812 -0.0934 0.0274 0.2094 23821TIP3 H128037 11.356 6.221 9.792 -1.9157 1.4091 -3.3352 23821TIP3 H228038 11.331 6.347 9.872 -1.4104 0.1992 -1.1946 23822TIP3 OH228039 3.213 9.411 11.358 0.6149 0.3256 0.0423 23822TIP3 H128040 3.254 9.362 11.287 0.0445 1.1102 -0.8352 23822TIP3 H228041 3.130 9.367 11.374 -0.8364 2.1155 -2.1063 23823TIP3 OH228042 0.893 6.751 0.678 -0.2631 0.1202 -0.0241 23823TIP3 H128043 0.873 6.822 0.617 -0.0839 0.4382 0.2840 23823TIP3 H228044 0.988 6.755 0.689 -0.1635 -0.6092 -0.5379 23824TIP3 OH228045 10.031 7.785 3.806 -0.0849 -0.0740 -0.1379 23824TIP3 H128046 10.064 7.706 3.850 -0.4618 0.6480 1.5182 23824TIP3 H228047 9.968 7.822 3.868 -0.9632 0.7837 -1.4985 23825TIP3 OH228048 4.507 9.529 0.543 -0.3791 0.2572 -0.0303 23825TIP3 H128049 4.480 9.440 0.567 0.9278 -0.4012 -0.8651 23825TIP3 H228050 4.437 9.585 0.576 -2.0225 -1.2097 -0.8766 23826TIP3 OH228051 9.866 6.974 4.051 -0.6580 -0.3713 0.2147 23826TIP3 H128052 9.796 6.974 3.985 0.5017 0.9995 -1.0929 23826TIP3 H228053 9.944 6.944 4.004 -0.0370 -0.4452 1.2608 23827TIP3 OH228054 5.327 3.154 11.010 -0.4081 0.4486 -0.0726 23827TIP3 H128055 5.389 3.220 10.978 -1.4075 1.1925 -0.4939 23827TIP3 H228056 5.382 3.091 11.058 0.4996 1.8747 0.8293 23828TIP3 OH228057 3.859 8.471 12.336 0.3530 0.8976 -0.0200 23828TIP3 H128058 3.820 8.556 12.317 -1.1066 0.3508 0.3934 23828TIP3 H228059 3.791 8.407 12.315 1.6835 -0.2404 -1.0572 23829TIP3 OH228060 7.511 10.897 13.318 0.4746 -0.5311 0.3530 23829TIP3 H128061 7.589 10.882 13.372 -0.8291 -1.5033 2.0644 23829TIP3 H228062 7.522 10.838 13.243 1.1006 -1.1246 0.8994 23830TIP3 OH228063 1.489 7.736 0.791 -0.2498 0.1222 0.0805 23830TIP3 H128064 1.458 7.826 0.802 1.2415 0.8471 -1.2552 23830TIP3 H228065 1.487 7.721 0.697 1.0123 -0.6750 0.1528 23831TIP3 OH228066 4.149 6.171 1.098 -0.3266 0.2538 -0.2076 23831TIP3 H128067 4.091 6.110 1.144 -0.4823 -0.3577 -1.1919 23831TIP3 H228068 4.231 6.123 1.088 -0.0113 0.6998 0.1647 23832TIP3 OH228069 9.844 0.889 11.823 -0.3090 0.6708 -0.2222 23832TIP3 H128070 9.852 0.800 11.787 -0.6196 0.6914 -0.3472 23832TIP3 H228071 9.841 0.946 11.747 -0.4966 0.7545 -0.1542 23833TIP3 OH228072 0.613 8.460 10.720 0.0772 -0.1447 -0.4389 23833TIP3 H128073 0.565 8.482 10.800 -0.1116 -0.6561 -0.4119 23833TIP3 H228074 0.677 8.531 10.710 0.8541 -0.6426 0.7761 23834TIP3 OH228075 9.532 11.246 11.543 -0.2676 -0.2348 -0.5009 23834TIP3 H128076 9.569 11.170 11.497 1.1669 -0.2225 0.5972 23834TIP3 H228077 9.482 11.208 11.615 -1.2476 -0.1835 -1.1216 23835TIP3 OH228078 11.031 6.099 8.669 0.0875 -0.6165 0.1391 23835TIP3 H128079 10.978 6.112 8.591 -1.0095 -0.7853 0.8342 23835TIP3 H228080 11.094 6.031 8.645 1.5203 1.1393 -1.4101 23836TIP3 OH228081 10.510 0.787 1.751 -1.0071 0.5335 0.0078 23836TIP3 H128082 10.573 0.858 1.763 -1.7995 1.1098 0.8670 23836TIP3 H228083 10.434 0.828 1.711 -0.2945 -0.4535 -2.5243 23837TIP3 OH228084 2.656 5.192 11.264 -0.0889 -0.2021 -0.1427 23837TIP3 H128085 2.744 5.153 11.266 -0.0327 -0.1492 -1.1073 23837TIP3 H228086 2.612 5.156 11.341 0.5258 -0.8354 -0.0781 23838TIP3 OH228087 10.283 6.704 9.230 0.1392 -0.1202 0.1852 23838TIP3 H128088 10.295 6.694 9.324 -0.0406 1.6523 0.4313 23838TIP3 H228089 10.371 6.707 9.195 0.2638 1.4036 0.5829 23839TIP3 OH228090 8.515 5.257 12.305 -0.2651 0.3293 0.4785 23839TIP3 H128091 8.609 5.241 12.307 0.2426 2.8772 3.0160 23839TIP3 H228092 8.507 5.346 12.270 -1.6718 0.3714 0.8444 23840TIP3 OH228093 11.142 0.501 0.038 -0.3520 -0.1376 0.0373 23840TIP3 H128094 11.062 0.550 0.022 -0.0863 0.5069 0.6141 23840TIP3 H228095 11.210 0.551 -0.006 -0.0563 0.0906 0.7357 23841TIP3 OH228096 2.238 11.114 12.854 0.0081 0.1840 -0.4566 23841TIP3 H128097 2.230 11.045 12.920 0.9959 -3.0703 -3.4117 23841TIP3 H228098 2.330 11.142 12.859 0.0255 0.0958 -0.2975 23842TIP3 OH228099 9.646 9.532 11.824 0.4348 -0.1281 -0.4571 23842TIP3 H128100 9.678 9.454 11.870 0.6989 -0.5947 -1.4049 23842TIP3 H228101 9.551 9.528 11.831 0.4814 0.1818 0.6252 23843TIP3 OH228102 9.117 11.013 11.485 0.3143 -0.2201 -0.4213 23843TIP3 H128103 9.138 10.961 11.408 -0.6108 0.7224 -1.3493 23843TIP3 H228104 9.086 10.949 11.549 0.7812 -0.9834 -0.9472 23844TIP3 OH228105 0.555 9.098 9.234 -0.2406 -0.0067 0.4588 23844TIP3 H128106 0.610 9.161 9.187 -2.7779 0.3935 -2.1833 23844TIP3 H228107 0.615 9.059 9.298 1.7855 4.2177 1.5577 23845TIP3 OH228108 8.014 1.312 4.672 -0.1016 0.1568 -0.2291 23845TIP3 H128109 7.941 1.252 4.658 -0.7324 0.6544 0.8092 23845TIP3 H228110 8.092 1.257 4.661 -0.6631 -0.9360 0.9468 23846TIP3 OH228111 1.518 4.045 12.949 0.1910 0.0914 -0.3089 23846TIP3 H128112 1.578 4.114 12.920 1.9941 -1.8979 -1.6335 23846TIP3 H228113 1.465 4.027 12.872 -0.2972 0.0086 0.0452 23847TIP3 OH228114 1.295 1.881 3.916 -0.2807 0.0945 -0.0050 23847TIP3 H128115 1.347 1.855 3.839 -1.2591 -0.7916 -0.4046 23847TIP3 H228116 1.232 1.810 3.926 -1.3383 1.0891 0.5336 23848TIP3 OH228117 6.696 6.930 1.204 -0.5974 0.0618 0.5045 23848TIP3 H128118 6.791 6.921 1.214 -0.7270 0.2251 2.2110 23848TIP3 H228119 6.684 7.015 1.160 0.0022 1.8855 3.5598 23849TIP3 OH228120 3.657 10.900 9.153 0.8992 -0.0149 0.0889 23849TIP3 H128121 3.606 10.819 9.148 -0.6659 0.9555 -0.4334 23849TIP3 H228122 3.628 10.950 9.077 2.4208 0.7279 -0.0337 23850TIP3 OH228123 5.752 6.969 10.066 0.4109 -0.2310 0.1127 23850TIP3 H128124 5.682 6.922 10.022 1.2923 -1.1448 -0.3329 23850TIP3 H228125 5.787 7.028 10.000 1.4364 -1.2825 -0.3124 23851TIP3 OH228126 9.868 4.722 8.658 0.2803 -0.1100 0.0661 23851TIP3 H128127 9.819 4.777 8.597 1.8392 0.0942 -1.0760 23851TIP3 H228128 9.921 4.665 8.602 1.7187 0.0286 1.2261 23852TIP3 OH228129 7.332 9.990 12.443 0.2116 0.5104 0.0464 23852TIP3 H128130 7.374 10.021 12.523 0.3358 -0.1015 0.2213 23852TIP3 H228131 7.392 10.015 12.373 0.0717 1.1058 0.1344 23853TIP3 OH228132 7.204 2.266 13.316 -0.0620 0.2171 0.7010 23853TIP3 H128133 7.204 2.362 13.321 -0.6391 0.1631 2.4023 23853TIP3 H228134 7.163 2.246 13.232 1.5121 1.4470 -0.4383 23854TIP3 OH228135 1.463 1.635 2.995 0.5615 0.2743 -0.2119 23854TIP3 H128136 1.438 1.723 3.022 -1.0625 0.2030 -1.3494 23854TIP3 H228137 1.481 1.643 2.901 0.2557 -0.6267 -0.3542 23855TIP3 OH228138 11.275 10.729 10.823 0.3268 -0.2479 -0.3745 23855TIP3 H128139 11.190 10.700 10.789 -0.1031 1.6685 -1.0956 23855TIP3 H228140 11.322 10.649 10.843 -1.6968 -1.3713 0.1438 23856TIP3 OH228141 10.979 5.505 0.566 0.0120 -0.2128 -0.0681 23856TIP3 H128142 10.996 5.597 0.547 -1.5453 0.2607 0.6954 23856TIP3 H228143 10.975 5.463 0.480 4.6707 -0.4359 -0.4360 23857TIP3 OH228144 1.215 5.964 13.540 0.1340 -0.0137 -0.2860 23857TIP3 H128145 1.243 6.046 13.580 -3.2734 1.0471 0.2937 23857TIP3 H228146 1.185 5.989 13.452 -0.5194 -0.7022 -0.2722 23858TIP3 OH228147 4.247 8.667 0.687 0.2399 -0.0318 -0.1784 23858TIP3 H128148 4.195 8.648 0.609 -2.0705 3.3109 0.3776 23858TIP3 H228149 4.233 8.591 0.744 0.0224 -1.4174 -1.9733 23859TIP3 OH228150 8.843 9.078 13.205 0.1525 -0.0481 0.1341 23859TIP3 H128151 8.754 9.112 13.221 -0.5311 -2.0991 0.9753 23859TIP3 H228152 8.830 9.001 13.150 1.4398 -0.2353 0.0613 23860TIP3 OH228153 10.887 1.216 11.051 0.0092 -0.0629 -0.5133 23860TIP3 H128154 10.976 1.183 11.066 0.3324 1.9384 3.3287 23860TIP3 H228155 10.899 1.309 11.031 -1.2127 0.2996 0.3293 23861TIP3 OH228156 2.158 2.732 9.970 -0.0348 0.3971 0.3451 23861TIP3 H128157 2.204 2.671 9.913 -0.1642 0.7402 -0.1308 23861TIP3 H228158 2.162 2.692 10.057 -1.7769 -1.2461 -0.2776 23862TIP3 OH228159 0.110 8.830 8.885 -0.1660 -0.3730 -0.3648 23862TIP3 H128160 0.146 8.782 8.811 -0.5835 0.4517 -1.1221 23862TIP3 H228161 0.047 8.891 8.846 0.2036 0.6443 0.5742 23863TIP3 OH228162 5.777 7.541 13.450 -0.1917 -0.6080 0.2529 23863TIP3 H128163 5.744 7.541 13.540 0.2886 0.3155 0.4448 23863TIP3 H228164 5.698 7.539 13.396 -0.6706 2.3531 0.6969 23864TIP3 OH228165 1.190 8.663 4.593 -0.2146 0.4175 -0.3299 23864TIP3 H128166 1.162 8.589 4.539 -1.7488 1.5803 -1.2154 23864TIP3 H228167 1.124 8.669 4.662 0.2933 0.5446 0.1503 23865TIP3 OH228168 8.940 11.275 0.415 0.0039 0.1691 -0.5486 23865TIP3 H128169 8.966 11.312 0.331 -1.4012 2.0057 -0.2691 23865TIP3 H228170 8.846 11.294 0.421 0.0842 0.1835 1.4653 23866TIP3 OH228171 3.660 4.186 9.553 -0.2949 0.0278 -0.1600 23866TIP3 H128172 3.609 4.107 9.533 1.0814 -0.7587 -0.7483 23866TIP3 H228173 3.700 4.168 9.638 -0.4777 0.3653 -0.0012 23867TIP3 OH228174 5.985 6.735 3.251 0.4511 0.0448 -0.0824 23867TIP3 H128175 6.052 6.802 3.235 1.8380 -0.6400 2.3215 23867TIP3 H228176 6.018 6.657 3.208 1.0974 -0.2151 0.8541 23868TIP3 OH228177 2.225 9.344 3.914 -0.0818 0.8620 0.4845 23868TIP3 H128178 2.154 9.405 3.934 -0.2735 0.5631 0.7215 23868TIP3 H228179 2.194 9.259 3.947 -0.0404 0.5273 -0.3041 23869TIP3 OH228180 10.825 10.767 0.222 -0.6584 -0.4435 -0.2488 23869TIP3 H128181 10.778 10.795 0.301 0.6050 -2.6193 1.3829 23869TIP3 H228182 10.857 10.680 0.243 2.8890 0.3020 -1.7878 23870TIP3 OH228183 6.494 9.743 1.424 0.4439 -0.1085 0.4583 23870TIP3 H128184 6.559 9.758 1.493 -0.3169 -2.0410 1.6745 23870TIP3 H228185 6.474 9.650 1.429 -3.2044 0.5313 0.8893 23871TIP3 OH228186 10.758 0.623 12.128 0.3293 -0.2269 -0.6480 23871TIP3 H128187 10.738 0.666 12.211 2.0545 1.4298 -1.0337 23871TIP3 H228188 10.739 0.530 12.144 -1.9941 0.4020 0.7060 23872TIP3 OH228189 11.228 8.510 12.858 -0.4631 -0.4706 -0.3360 23872TIP3 H128190 11.266 8.494 12.944 0.1235 -0.2065 -0.5407 23872TIP3 H228191 11.224 8.423 12.817 -1.0662 -0.6457 0.0791 23873TIP3 OH228192 0.554 0.210 3.573 -0.2133 -0.2454 -0.1777 23873TIP3 H128193 0.600 0.237 3.652 -0.7115 0.1140 -0.0010 23873TIP3 H228194 0.622 0.202 3.506 0.0351 0.8683 -0.0774 23874TIP3 OH228195 2.027 0.824 13.448 -0.3314 0.5392 0.2598 23874TIP3 H128196 1.941 0.782 13.444 0.5238 -1.1978 -2.2425 23874TIP3 H228197 2.072 0.778 13.520 -0.2856 -1.1564 -0.8061 23875TIP3 OH228198 4.360 2.322 2.231 -0.3435 0.4734 -0.0635 23875TIP3 H128199 4.384 2.288 2.317 0.0154 -1.1764 -0.7745 23875TIP3 H228200 4.269 2.349 2.239 -0.5419 -0.3795 0.6378 23876TIP3 OH228201 9.729 2.772 3.547 0.4383 -0.5188 -0.0634 23876TIP3 H128202 9.791 2.822 3.600 -0.7811 -1.0138 1.9640 23876TIP3 H228203 9.760 2.681 3.552 1.4226 -0.3304 -1.9193 23877TIP3 OH228204 1.101 9.650 1.481 -0.4270 0.3266 0.3488 23877TIP3 H128205 1.045 9.709 1.530 1.0697 1.2904 0.9799 23877TIP3 H228206 1.080 9.667 1.389 -0.4797 1.3862 0.5466 23878TIP3 OH228207 10.907 3.932 2.837 0.1260 0.5711 -0.0494 23878TIP3 H128208 10.998 3.904 2.845 0.3806 1.5688 0.8133 23878TIP3 H228209 10.895 3.947 2.743 0.0263 -2.1027 -0.5482 23879TIP3 OH228210 4.626 7.987 1.430 -0.2974 0.3060 0.4499 23879TIP3 H128211 4.715 7.965 1.402 -1.0860 -3.3623 0.3043 23879TIP3 H228212 4.632 7.996 1.525 0.1956 -0.2564 0.4794 23880TIP3 OH228213 8.350 1.626 0.166 -0.2901 0.3742 -0.1667 23880TIP3 H128214 8.269 1.646 0.120 0.6302 -0.1467 -2.1360 23880TIP3 H228215 8.330 1.640 0.259 -1.8346 2.9201 -0.7937 23881TIP3 OH228216 10.428 0.794 11.955 -0.0388 -0.1226 -0.5888 23881TIP3 H128217 10.459 0.836 12.035 0.3938 -1.4688 -0.0239 23881TIP3 H228218 10.352 0.847 11.928 -0.3581 0.1974 0.8448 23882TIP3 OH228219 0.318 4.594 10.341 -0.0594 -0.4924 -0.2991 23882TIP3 H128220 0.290 4.611 10.431 1.2423 -1.7462 0.3830 23882TIP3 H228221 0.239 4.566 10.296 -0.8793 0.8546 0.2311 23883TIP3 OH228222 4.128 4.189 9.108 0.0518 0.4711 0.1100 23883TIP3 H128223 4.095 4.103 9.082 -0.4521 0.1373 1.7117 23883TIP3 H228224 4.100 4.198 9.199 1.7520 1.5217 0.5621 23884TIP3 OH228225 5.648 9.075 9.500 0.3004 -0.1461 0.1728 23884TIP3 H128226 5.712 9.121 9.555 1.5638 -2.2440 0.5642 23884TIP3 H228227 5.654 8.984 9.528 -3.2939 -0.3999 0.5701 23885TIP3 OH228228 10.583 8.275 0.368 -0.2613 -0.1742 0.0863 23885TIP3 H128229 10.650 8.332 0.331 -0.7901 0.3360 -0.1008 23885TIP3 H228230 10.523 8.259 0.295 0.1477 -1.4047 -0.0172 23886TIP3 OH228231 9.836 3.642 4.576 -0.0135 0.0118 -0.4796 23886TIP3 H128232 9.888 3.566 4.603 -0.3402 -0.0567 -0.0234 23886TIP3 H228233 9.775 3.656 4.649 -0.4002 0.3026 -0.8550 23887TIP3 OH228234 6.884 8.087 10.334 -0.0863 -0.1757 -0.0210 23887TIP3 H128235 6.869 8.027 10.261 0.1147 -1.1473 0.7152 23887TIP3 H228236 6.973 8.118 10.323 0.3255 -1.1640 0.3867 23888TIP3 OH228237 1.656 11.176 12.075 -0.0879 0.6982 -0.1604 23888TIP3 H128238 1.659 11.241 12.145 0.6092 -0.0628 0.5278 23888TIP3 H228239 1.607 11.103 12.112 -0.6008 0.6909 -0.8302 23889TIP3 OH228240 7.422 9.896 2.277 0.2520 0.6335 0.1463 23889TIP3 H128241 7.404 9.900 2.371 -0.2685 0.4553 0.0593 23889TIP3 H228242 7.429 9.988 2.250 -1.5698 0.7773 0.0084 23890TIP3 OH228243 1.150 10.693 4.611 0.4609 -0.9709 0.1904 23890TIP3 H128244 1.196 10.665 4.690 0.3277 0.1308 0.6847 23890TIP3 H228245 1.072 10.738 4.644 -0.9098 -2.6192 -0.6205 23891TIP3 OH228246 4.030 9.506 12.473 -0.4319 -0.5118 0.5235 23891TIP3 H128247 4.081 9.570 12.423 -2.3962 0.9743 0.2477 23891TIP3 H228248 4.069 9.421 12.452 1.5125 0.4815 -0.0762 23892TIP3 OH228249 3.734 5.569 3.352 -0.1477 -0.2927 0.2299 23892TIP3 H128250 3.821 5.529 3.353 -0.7863 -1.7486 0.9661 23892TIP3 H228251 3.699 5.549 3.265 -0.4526 -1.3827 0.5825 23893TIP3 OH228252 0.128 7.672 11.607 0.1610 0.1468 0.2544 23893TIP3 H128253 0.070 7.621 11.663 -0.5779 0.8254 0.1189 23893TIP3 H228254 0.210 7.676 11.655 -0.2392 0.1043 0.9470 23894TIP3 OH228255 2.851 2.827 13.324 0.3796 0.1097 -0.3817 23894TIP3 H128256 2.766 2.830 13.281 0.1913 2.1078 0.0502 23894TIP3 H228257 2.851 2.901 13.384 2.2006 -0.2042 0.0811 23895TIP3 OH228258 2.931 2.401 1.572 0.5148 0.9389 -0.5541 23895TIP3 H128259 2.842 2.386 1.538 0.0300 0.8148 0.6907 23895TIP3 H228260 2.935 2.346 1.650 1.3073 1.7661 0.0036 23896TIP3 OH228261 6.490 4.577 12.394 -0.1533 0.0173 -0.0869 23896TIP3 H128262 6.435 4.654 12.377 -1.8587 -0.7283 1.5742 23896TIP3 H228263 6.439 4.504 12.359 0.3037 -0.5797 0.4786 23897TIP3 OH228264 8.910 9.738 10.919 0.3485 0.3577 0.1081 23897TIP3 H128265 8.896 9.784 11.002 -0.0210 1.4987 -0.5656 23897TIP3 H228266 8.967 9.796 10.868 -0.3873 0.2380 -0.8908 23898TIP3 OH228267 10.152 8.205 13.461 -0.0415 -0.2048 0.5773 23898TIP3 H128268 10.128 8.194 13.369 4.5150 1.1448 -1.0441 23898TIP3 H228269 10.165 8.116 13.493 1.4361 -0.6523 -1.1453 23899TIP3 OH228270 11.134 8.246 1.928 -0.2387 -0.0362 0.7674 23899TIP3 H128271 11.166 8.157 1.945 1.2304 0.2402 -0.3851 23899TIP3 H228272 11.052 8.251 1.977 0.8600 -1.1893 2.8677 23900TIP3 OH228273 11.223 7.585 3.014 -0.0868 0.8917 0.5951 23900TIP3 H128274 11.277 7.517 3.053 -1.3454 0.1610 1.1171 23900TIP3 H228275 11.278 7.664 3.017 2.0840 -0.3732 -1.5471 23901TIP3 OH228276 5.807 2.550 8.591 0.2466 0.2872 0.8003 23901TIP3 H128277 5.795 2.483 8.658 0.3977 1.3379 1.9116 23901TIP3 H228278 5.892 2.530 8.551 -0.3482 -1.0043 0.1181 23902TIP3 OH228279 8.404 0.790 11.541 -0.3398 0.3485 -0.0658 23902TIP3 H128280 8.431 0.766 11.452 -1.1269 0.6409 -0.3940 23902TIP3 H228281 8.323 0.839 11.529 -1.3737 -1.0313 0.9052 23903TIP3 OH228282 10.878 6.877 13.198 0.0573 0.4367 -0.3093 23903TIP3 H128283 10.954 6.852 13.145 -0.5770 1.0292 -1.5539 23903TIP3 H228284 10.870 6.972 13.184 -0.4017 0.5200 0.4861 23904TIP3 OH228285 8.210 6.560 9.747 0.1137 0.3705 -0.5641 23904TIP3 H128286 8.144 6.628 9.735 0.6190 0.7137 -1.5770 23904TIP3 H228287 8.272 6.596 9.810 -0.9173 -0.1672 0.8118 23905TIP3 OH228288 6.691 11.472 11.159 0.4801 -0.5446 -0.2512 23905TIP3 H128289 6.598 11.496 11.152 1.0093 1.6836 -0.2881 23905TIP3 H228290 6.693 11.406 11.228 -0.7411 2.0704 2.4959 23906TIP3 OH228291 10.795 1.070 12.197 0.1971 -0.0156 -0.2863 23906TIP3 H128292 10.840 1.154 12.207 2.5632 -1.1652 -0.6377 23906TIP3 H228293 10.780 1.040 12.287 -0.0680 0.4486 -0.1670 23907TIP3 OH228294 4.109 8.212 13.353 0.1322 -0.0686 0.3524 23907TIP3 H128295 4.087 8.254 13.436 -0.7846 -1.2466 0.7364 23907TIP3 H228296 4.072 8.269 13.286 -1.3790 -0.3974 0.8685 23908TIP3 OH228297 3.921 0.650 12.577 1.2378 -0.1312 -0.1202 23908TIP3 H128298 3.968 0.730 12.554 -0.1365 1.0134 0.8927 23908TIP3 H228299 3.980 0.603 12.635 1.2066 1.2382 1.0520 23909TIP3 OH228300 8.704 8.803 2.073 0.4275 0.4654 -0.3287 23909TIP3 H128301 8.656 8.775 1.995 -1.0079 1.5747 0.1139 23909TIP3 H228302 8.644 8.862 2.118 2.0129 1.4448 0.5737 23910TIP3 OH228303 8.581 7.351 0.541 0.7443 -0.1482 -0.0481 23910TIP3 H128304 8.621 7.429 0.579 -0.9558 0.8315 -0.1885 23910TIP3 H228305 8.588 7.284 0.609 -0.8610 1.1290 1.4445 23911TIP3 OH228306 0.145 10.907 2.246 -0.3463 0.0074 -0.0486 23911TIP3 H128307 0.112 10.819 2.269 -0.8934 -0.2239 -1.6203 23911TIP3 H228308 0.220 10.890 2.189 -0.3453 0.5680 -0.2120 23912TIP3 OH228309 1.744 1.169 9.923 -0.2861 -0.5641 -0.1185 23912TIP3 H128310 1.772 1.231 9.854 -0.2662 -1.4177 -0.9021 23912TIP3 H228311 1.801 1.190 9.997 0.1233 -0.0291 -0.5636 23913TIP3 OH228312 3.148 0.233 9.141 0.1567 -0.5094 0.0881 23913TIP3 H128313 3.089 0.164 9.111 1.1227 -1.3315 0.0469 23913TIP3 H228314 3.128 0.308 9.084 0.1003 -1.2053 -0.8303 23914TIP3 OH228315 7.660 9.789 2.390 0.3595 -0.2286 0.5847 23914TIP3 H128316 7.597 9.844 2.344 1.2128 -1.3674 -2.1695 23914TIP3 H228317 7.693 9.845 2.461 -0.5664 1.9145 -0.5645 23915TIP3 OH228318 0.411 6.795 12.415 0.6442 0.1542 0.4346 23915TIP3 H128319 0.464 6.757 12.345 -0.9776 0.7395 -1.1760 23915TIP3 H228320 0.452 6.879 12.432 -0.1549 0.9634 -1.3674 23916TIP3 OH228321 0.870 2.204 11.719 -0.1228 0.2226 -0.3143 23916TIP3 H128322 0.833 2.117 11.707 -1.7902 0.5689 1.7587 23916TIP3 H228323 0.842 2.253 11.642 -1.0270 -0.4889 -0.4551 23917TIP3 OH228324 2.897 11.406 1.842 0.0456 0.0155 0.8284 23917TIP3 H128325 2.962 11.390 1.774 -1.3743 1.9433 -1.1141 23917TIP3 H228326 2.948 11.433 1.919 1.6136 -0.7744 0.0971 23918TIP3 OH228327 7.943 5.321 10.105 -0.0963 0.0428 0.0768 23918TIP3 H128328 7.885 5.332 10.030 -0.5310 -0.6178 0.3136 23918TIP3 H228329 7.885 5.316 10.180 0.3943 2.3422 0.6926 23919TIP3 OH228330 2.823 1.062 12.550 -0.7452 -0.6460 -0.3148 23919TIP3 H128331 2.837 1.135 12.610 0.5928 -0.2293 -1.0897 23919TIP3 H228332 2.807 0.987 12.607 -0.0085 -0.1635 0.5676 23920TIP3 OH228333 1.652 1.762 11.719 0.0091 0.3296 0.1389 23920TIP3 H128334 1.674 1.854 11.706 -0.5242 0.7757 2.0672 23920TIP3 H228335 1.735 1.720 11.743 0.2744 0.2672 -0.8639 23921TIP3 OH228336 6.457 4.707 11.800 -1.0129 -0.1405 -0.3701 23921TIP3 H128337 6.423 4.787 11.761 -1.7641 -0.4670 -0.3977 23921TIP3 H228338 6.476 4.650 11.725 -0.0071 0.1787 -0.3797 23922TIP3 OH228339 0.564 7.163 11.742 0.5245 -0.3481 -0.4332 23922TIP3 H128340 0.650 7.199 11.764 -0.1657 -0.2162 2.4794 23922TIP3 H228341 0.507 7.240 11.734 0.3683 -0.5040 -0.8401 23923TIP3 OH228342 9.225 7.491 4.219 0.5431 -0.4997 -0.4430 23923TIP3 H128343 9.186 7.539 4.146 1.8315 0.1039 -0.7590 23923TIP3 H228344 9.274 7.557 4.268 1.4953 -1.2972 -0.2961 23924TIP3 OH228345 2.245 9.395 3.590 0.1854 0.3104 -0.2696 23924TIP3 H128346 2.265 9.338 3.665 -1.3458 1.0166 0.7280 23924TIP3 H228347 2.208 9.336 3.524 2.0769 -0.4136 -0.7413 23925TIP3 OH228348 9.623 8.443 2.717 -0.5027 0.2381 -0.5545 23925TIP3 H128349 9.614 8.536 2.695 0.7709 0.3024 -0.8448 23925TIP3 H228350 9.714 8.422 2.697 -1.1873 -1.4950 -2.0654 23926TIP3 OH228351 9.212 5.815 2.713 0.1765 0.4821 0.4378 23926TIP3 H128352 9.215 5.719 2.713 -2.1351 0.2978 -1.5775 23926TIP3 H228353 9.275 5.840 2.646 -1.1769 0.1326 -1.0366 23927TIP3 OH228354 9.388 0.007 0.887 0.6762 0.6535 -0.2336 23927TIP3 H128355 9.456 0.052 0.936 0.6549 1.1116 -0.6214 23927TIP3 H228356 9.308 0.017 0.940 1.2491 -1.4486 1.1520 23928TIP3 OH228357 7.558 0.591 11.485 0.1858 0.3258 0.4949 23928TIP3 H128358 7.594 0.585 11.396 0.7032 -0.1425 0.7315 23928TIP3 H228359 7.464 0.599 11.472 0.3359 1.1968 -0.1232 23929TIP3 OH228360 9.619 0.124 10.564 -0.7291 0.4627 0.0831 23929TIP3 H128361 9.553 0.092 10.501 0.1043 -1.0365 -0.0559 23929TIP3 H228362 9.700 0.128 10.513 -0.7139 2.6094 0.1683 23930TIP3 OH228363 10.541 3.722 4.458 0.1832 -0.2138 -0.2674 23930TIP3 H128364 10.505 3.783 4.393 -0.5898 -1.1936 -0.7866 23930TIP3 H228365 10.611 3.676 4.411 -1.7404 -2.4241 -1.1574 23931TIP3 OH228366 7.208 2.846 3.011 0.2425 -0.3513 -0.6790 23931TIP3 H128367 7.216 2.751 3.022 0.3378 -0.2854 -0.1859 23931TIP3 H228368 7.273 2.883 3.070 -1.3806 0.0844 0.9290 23932TIP3 OH228369 8.102 11.022 3.613 -0.0972 0.0048 -0.3385 23932TIP3 H128370 8.023 11.027 3.668 -0.1100 2.5879 -0.5076 23932TIP3 H228371 8.069 11.029 3.524 0.3224 1.3251 -0.3980 23933TIP3 OH228372 10.543 0.957 12.147 -0.3646 0.3497 -0.3230 23933TIP3 H128373 10.494 1.029 12.186 -1.3831 -0.4897 -0.0160 23933TIP3 H228374 10.635 0.983 12.154 -0.6163 0.8654 1.2902 23934TIP3 OH228375 4.730 9.842 0.294 0.0932 -0.1549 -0.0641 23934TIP3 H128376 4.762 9.760 0.256 2.1047 0.5397 0.0241 23934TIP3 H228377 4.688 9.887 0.221 0.1759 -0.6765 -0.4402 23935TIP3 OH228378 8.511 4.897 10.335 -0.0618 -0.2857 0.0679 23935TIP3 H128379 8.513 4.940 10.421 0.2417 -1.0171 0.4349 23935TIP3 H228380 8.599 4.910 10.300 -0.8826 2.1946 -1.2562 23936TIP3 OH228381 5.019 3.347 0.711 0.1106 0.9192 -0.4306 23936TIP3 H128382 5.088 3.328 0.774 -1.6556 0.4906 1.5101 23936TIP3 H228383 4.988 3.261 0.682 1.3231 1.1063 -2.4626 23937TIP3 OH228384 0.628 1.961 12.003 0.0106 0.0845 0.3344 23937TIP3 H128385 0.585 1.895 12.059 -0.1013 0.3056 0.5125 23937TIP3 H228386 0.603 2.045 12.042 -0.3830 0.2587 -0.2685 23938TIP3 OH228387 7.998 9.685 11.039 0.8955 0.4772 0.2296 23938TIP3 H128388 7.934 9.618 11.063 -0.2796 1.3404 -0.3801 23938TIP3 H228389 7.993 9.748 11.111 1.4911 0.2741 0.4568 23939TIP3 OH228390 4.081 8.249 10.632 0.0296 0.3360 -0.6644 23939TIP3 H128391 3.986 8.252 10.645 -0.0400 1.5491 -1.3127 23939TIP3 H228392 4.095 8.284 10.544 0.9857 -1.2662 -1.1829 23940TIP3 OH228393 11.088 1.028 11.951 -0.2050 -0.4099 1.0961 23940TIP3 H128394 11.118 1.007 12.039 0.1304 -0.6244 0.9336 23940TIP3 H228395 11.002 0.987 11.944 -0.1457 -0.5620 1.2551 23941TIP3 OH228396 4.904 3.201 2.344 -0.2540 0.4347 -0.3869 23941TIP3 H128397 4.860 3.275 2.385 -0.7281 0.0446 -0.1930 23941TIP3 H228398 4.855 3.185 2.263 -0.3800 0.0997 -0.2467 23942TIP3 OH228399 3.692 1.030 4.363 0.0242 0.9731 -0.6665 23942TIP3 H128400 3.656 1.112 4.399 0.0565 0.7130 -0.0285 23942TIP3 H228401 3.662 0.962 4.424 -0.6254 0.4004 -1.5885 23943TIP3 OH228402 3.881 7.660 0.054 -0.1204 0.1635 0.5929 23943TIP3 H128403 3.862 7.664 0.148 0.4978 4.3670 0.7187 23943TIP3 H228404 3.911 7.748 0.032 1.8034 -1.2364 -3.1778 23944TIP3 OH228405 7.861 0.391 10.347 -0.4668 0.1177 -0.1192 23944TIP3 H128406 7.914 0.379 10.426 0.4092 0.3854 -0.6476 23944TIP3 H228407 7.829 0.303 10.326 -0.1535 -0.0645 0.1625 23945TIP3 OH228408 3.406 6.843 4.414 0.4729 0.4830 0.3443 23945TIP3 H128409 3.321 6.868 4.379 -0.1697 -0.5062 1.1574 23945TIP3 H228410 3.458 6.821 4.336 -0.1347 0.7156 -0.1366 23946TIP3 OH228411 2.774 2.450 4.132 0.2726 0.2449 0.0641 23946TIP3 H128412 2.681 2.467 4.149 0.7003 1.3835 1.4644 23946TIP3 H228413 2.788 2.479 4.042 -0.0885 3.0422 0.8352 23947TIP3 OH228414 1.093 5.788 11.861 -0.5249 -0.2139 -0.3908 23947TIP3 H128415 1.143 5.743 11.929 0.4486 0.8650 -0.3746 23947TIP3 H228416 1.003 5.759 11.876 -0.2512 -0.4328 1.0007 23948TIP3 OH228417 9.846 1.902 2.907 0.0518 0.5306 -0.0473 23948TIP3 H128418 9.836 1.816 2.866 1.5583 0.0513 0.4995 23948TIP3 H228419 9.922 1.940 2.864 -0.5694 1.5909 -0.2404 23949TIP3 OH228420 3.390 10.628 4.369 0.1297 0.0205 -0.1562 23949TIP3 H128421 3.386 10.659 4.460 0.7675 -1.9304 0.5914 23949TIP3 H228422 3.383 10.708 4.316 -0.0482 1.2293 1.5994 23950TIP3 OH228423 10.860 11.496 11.242 -0.1422 -0.4968 0.1548 23950TIP3 H128424 10.825 11.563 11.184 -1.1027 -0.9749 0.1582 23950TIP3 H228425 10.862 11.417 11.188 0.8670 -0.4985 0.1830 23951TIP3 OH228426 5.589 2.182 2.430 0.4949 -0.2493 -0.2651 23951TIP3 H128427 5.646 2.200 2.355 1.5198 0.0135 0.5547 23951TIP3 H228428 5.618 2.244 2.497 1.1700 -2.0488 1.1560 23952TIP3 OH228429 7.545 1.018 1.683 0.0179 -0.1606 0.2595 23952TIP3 H128430 7.476 1.058 1.630 2.4926 0.5806 -2.7010 23952TIP3 H228431 7.581 1.090 1.734 -2.0533 -0.7858 2.8084 23953TIP3 OH228432 3.845 1.630 11.998 0.7284 -0.4907 -0.0418 23953TIP3 H128433 3.884 1.645 11.912 1.4031 -3.0694 -0.2495 23953TIP3 H228434 3.899 1.680 12.058 -1.2226 3.5013 -1.2247 23954TIP3 OH228435 6.534 8.059 11.027 0.2308 0.0373 0.1042 23954TIP3 H128436 6.562 8.039 11.116 1.5003 -1.1507 -0.5192 23954TIP3 H228437 6.517 7.973 10.988 0.7919 0.4751 -1.1403 23955TIP3 OH228438 2.339 4.591 2.218 -0.2823 0.6225 0.0834 23955TIP3 H128439 2.260 4.587 2.272 0.2257 1.5343 0.9467 23955TIP3 H228440 2.318 4.654 2.149 0.2957 2.4133 1.4533 23956TIP3 OH228441 5.209 8.173 0.506 -0.2552 -0.2407 -0.1016 23956TIP3 H128442 5.234 8.266 0.510 1.6432 -0.7230 0.3290 23956TIP3 H228443 5.134 8.171 0.447 -1.1072 1.7181 0.8250 23957TIP3 OH228444 9.996 1.561 1.951 0.8093 0.5442 0.6826 23957TIP3 H128445 9.962 1.530 1.866 0.4355 1.1480 0.6082 23957TIP3 H228446 9.922 1.550 2.011 1.6896 -1.8965 1.4526 23958TIP3 OH228447 1.738 5.453 0.897 0.2988 0.0332 0.4636 23958TIP3 H128448 1.724 5.480 0.806 -0.7117 1.7902 1.1031 23958TIP3 H228449 1.824 5.487 0.920 -0.5880 2.0333 0.9805 23959TIP3 OH228450 3.676 2.296 3.327 0.2585 -0.4935 0.2774 23959TIP3 H128451 3.725 2.215 3.335 0.2146 -0.5087 0.3990 23959TIP3 H228452 3.597 2.271 3.280 -0.2206 -0.7271 1.1692 23960TIP3 OH228453 10.689 6.708 1.227 0.4986 0.1869 0.3879 23960TIP3 H128454 10.622 6.768 1.259 -1.5579 -2.0831 0.6457 23960TIP3 H228455 10.682 6.713 1.132 -2.6478 -2.5049 0.2994 23961TIP3 OH228456 2.881 2.196 12.656 -0.2672 0.4812 -0.3053 23961TIP3 H128457 2.960 2.247 12.673 0.9550 -1.7586 1.3143 23961TIP3 H228458 2.872 2.197 12.560 2.4554 -0.1609 -0.6619 23962TIP3 OH228459 3.454 0.049 9.989 0.0346 0.0974 -0.8404 23962TIP3 H128460 3.403 -0.030 9.972 -0.4156 0.6224 -2.0010 23962TIP3 H228461 3.534 0.037 9.937 1.8899 -1.3902 2.0629 23963TIP3 OH228462 9.173 2.154 10.414 -0.3231 -0.1437 -0.5210 23963TIP3 H128463 9.136 2.133 10.500 3.9367 -3.3480 0.8792 23963TIP3 H228464 9.224 2.234 10.428 -1.2655 0.5002 -0.6820 23964TIP3 OH228465 5.612 8.405 2.279 0.2371 -0.4539 -0.5402 23964TIP3 H128466 5.550 8.416 2.207 -0.2690 1.8331 0.1764 23964TIP3 H228467 5.629 8.493 2.311 2.6658 -1.1402 0.3395 23965TIP3 OH228468 4.213 5.656 11.388 -0.1359 -0.1590 -0.5268 23965TIP3 H128469 4.262 5.586 11.432 0.5302 0.6523 0.0596 23965TIP3 H228470 4.275 5.692 11.325 1.1845 2.7783 2.1578 23966TIP3 OH228471 2.279 0.276 9.705 -0.3401 -0.2237 -0.1749 23966TIP3 H128472 2.232 0.198 9.675 0.0371 0.1988 -2.0444 23966TIP3 H228473 2.371 0.249 9.709 -0.3559 -0.2015 0.3724 23967TIP3 OH228474 8.987 7.566 1.323 -0.2679 -0.4218 -0.2184 23967TIP3 H128475 9.050 7.496 1.302 -0.3987 -0.7151 0.3328 23967TIP3 H228476 9.017 7.601 1.406 0.4703 0.9866 -1.0472 23968TIP3 OH228477 10.139 9.584 11.684 -0.2062 -0.4456 0.0442 23968TIP3 H128478 10.087 9.534 11.747 -0.1851 -1.6155 -0.8395 23968TIP3 H228479 10.165 9.520 11.618 0.7030 0.5298 -0.5754 23969TIP3 OH228480 7.034 8.640 0.388 -0.1026 -0.9139 -0.0515 23969TIP3 H128481 6.989 8.694 0.323 1.2637 -0.3487 -0.5750 23969TIP3 H228482 7.003 8.673 0.472 2.9022 2.9650 -0.1643 23970TIP3 OH228483 10.133 10.210 1.725 -0.3256 0.0847 0.7090 23970TIP3 H128484 10.106 10.295 1.690 0.7105 0.2978 0.4017 23970TIP3 H228485 10.062 10.184 1.784 -1.8012 0.0407 -1.0067 23971TIP3 OH228486 4.911 7.815 10.819 0.3658 0.2801 -1.2113 23971TIP3 H128487 4.974 7.757 10.862 0.1183 0.7195 -0.2230 23971TIP3 H228488 4.834 7.760 10.804 0.0731 0.3722 -0.1341 23972TIP3 OH228489 2.366 8.594 3.144 0.2750 0.1887 0.2933 23972TIP3 H128490 2.456 8.604 3.175 0.5514 -1.9449 0.3013 23972TIP3 H228491 2.327 8.681 3.157 2.1817 1.0482 0.6907 23973TIP3 OH228492 2.345 10.406 12.568 0.0339 0.0499 0.3113 23973TIP3 H128493 2.294 10.486 12.577 0.0500 0.1175 -0.1786 23973TIP3 H228494 2.367 10.401 12.475 1.2797 0.2483 0.5697 23974TIP3 OH228495 4.669 8.027 11.426 -0.2373 0.4720 -0.3937 23974TIP3 H128496 4.626 8.080 11.358 -0.6999 0.3746 -0.1824 23974TIP3 H228497 4.603 8.019 11.495 0.5752 1.4086 0.5089 23975TIP3 OH228498 3.170 9.368 4.068 0.3007 -0.3326 0.6493 23975TIP3 H128499 3.100 9.406 4.121 0.2990 -0.2021 0.5523 23975TIP3 H228500 3.213 9.306 4.127 0.4866 0.0285 0.9012 23976TIP3 OH228501 2.784 0.798 11.952 -0.2847 -0.1193 -0.1424 23976TIP3 H128502 2.852 0.798 11.884 0.4258 2.6605 0.4254 23976TIP3 H228503 2.720 0.862 11.920 -1.1659 -0.5765 0.6889 23977TIP3 OH228504 0.825 5.795 9.960 -0.1507 0.1176 -0.3392 23977TIP3 H128505 0.751 5.735 9.968 0.8140 -1.2405 -1.0638 23977TIP3 H228506 0.898 5.739 9.933 1.3042 1.2928 0.9204 23978TIP3 OH228507 0.846 1.876 1.346 -0.0379 0.7670 -0.2302 23978TIP3 H128508 0.909 1.836 1.405 -0.1178 0.3864 -0.3994 23978TIP3 H228509 0.761 1.841 1.373 -0.2055 1.3933 0.0947 23979TIP3 OH228510 6.873 10.074 3.977 0.0086 0.0725 -0.9344 23979TIP3 H128511 6.778 10.064 3.977 -0.2650 1.1586 3.0523 23979TIP3 H228512 6.903 10.021 4.051 2.4266 0.4503 -1.5533 23980TIP3 OH228513 4.933 8.928 4.652 0.4047 0.1999 0.3801 23980TIP3 H128514 4.868 8.884 4.597 1.3305 1.4530 -1.8403 23980TIP3 H228515 4.882 8.987 4.707 -0.4124 0.9536 -1.1249 23981TIP3 OH228516 4.263 2.661 3.359 0.0158 0.1264 0.1499 23981TIP3 H128517 4.347 2.684 3.319 0.1656 -0.8201 -0.0888 23981TIP3 H228518 4.252 2.726 3.429 2.0783 -1.1086 1.7499 23982TIP3 OH228519 3.596 2.876 0.094 -0.4228 -0.6352 0.1965 23982TIP3 H128520 3.590 2.967 0.122 0.1856 -0.5960 0.2135 23982TIP3 H228521 3.512 2.858 0.052 -0.1729 0.2398 -0.7166 23983TIP3 OH228522 4.816 1.859 4.407 -0.1653 0.4325 -0.6693 23983TIP3 H128523 4.877 1.812 4.350 -1.9819 -3.1298 0.0701 23983TIP3 H228524 4.741 1.878 4.351 -0.5721 -0.0531 -0.2910 23984TIP3 OH228525 11.423 6.792 11.647 0.7643 0.4202 -0.3321 23984TIP3 H128526 11.328 6.808 11.645 0.5032 -0.8686 0.4321 23984TIP3 H228527 11.452 6.812 11.558 -0.3816 0.0357 -0.8124 23985TIP3 OH228528 1.201 2.380 2.771 -0.1854 0.2662 -0.2264 23985TIP3 H128529 1.258 2.339 2.836 -1.7232 0.3753 1.2518 23985TIP3 H228530 1.143 2.310 2.743 -1.4408 0.8750 0.7443 23986TIP3 OH228531 2.733 1.615 10.742 0.3559 0.7278 0.5855 23986TIP3 H128532 2.638 1.619 10.754 0.2762 -0.1610 0.3118 23986TIP3 H228533 2.757 1.527 10.769 1.2237 1.1993 1.3864 23987TIP3 OH228534 4.475 0.821 2.090 0.6835 -0.7122 -0.0760 23987TIP3 H128535 4.525 0.755 2.138 -0.4715 -0.4720 1.4944 23987TIP3 H228536 4.502 0.904 2.128 0.4209 -0.4471 -0.4613 23988TIP3 OH228537 0.220 5.852 2.934 0.1441 0.5561 -0.4122 23988TIP3 H128538 0.193 5.785 2.998 -1.0167 1.0565 -0.3618 23988TIP3 H228539 0.269 5.803 2.868 0.4322 -0.1417 0.3029 23989TIP3 OH228540 8.568 11.154 2.284 -0.2751 -0.2672 -0.4819 23989TIP3 H128541 8.492 11.125 2.335 -0.0461 -0.4896 -0.2599 23989TIP3 H228542 8.635 11.088 2.303 -0.0867 -0.1728 -0.8219 23990TIP3 OH228543 1.109 10.637 13.556 0.2779 -0.4340 0.0478 23990TIP3 H128544 1.191 10.686 13.551 0.3999 -0.7059 -0.7688 23990TIP3 H228545 1.089 10.613 13.465 -1.7784 1.3608 -0.0525 23991TIP3 OH228546 9.898 8.112 4.465 -0.2874 -0.0571 0.0429 23991TIP3 H128547 9.868 8.084 4.552 0.2444 1.1937 0.6555 23991TIP3 H228548 9.942 8.035 4.430 -0.2174 -0.4872 1.0170 23992TIP3 OH228549 10.378 6.608 0.372 -0.3655 -0.0388 0.8163 23992TIP3 H128550 10.411 6.525 0.406 -2.2783 -1.2737 -0.1918 23992TIP3 H228551 10.347 6.655 0.450 -0.9730 -1.0901 1.2333 23993TIP3 OH228552 1.115 8.802 10.951 0.3742 -0.2240 -0.1688 23993TIP3 H128553 1.159 8.868 11.005 1.3385 0.3548 -1.6185 23993TIP3 H228554 1.174 8.787 10.877 -1.5599 0.1004 -1.8632 23994TIP3 OH228555 0.064 1.076 11.533 0.3415 -0.5132 -0.1999 23994TIP3 H128556 0.131 1.092 11.466 0.9479 -1.2381 0.2261 23994TIP3 H228557 0.087 1.136 11.604 0.0379 -0.1584 -0.3982 23995TIP3 OH228558 3.053 6.183 4.351 -0.1691 -0.0400 -0.1267 23995TIP3 H128559 2.992 6.257 4.347 -0.2280 -0.0394 0.6675 23995TIP3 H228560 3.009 6.113 4.303 -0.0700 0.4549 -0.9718 23996TIP3 OH228561 0.077 10.554 3.810 0.3955 0.0129 0.3088 23996TIP3 H128562 0.016 10.481 3.793 -0.2856 0.5966 0.1617 23996TIP3 H228563 0.020 10.625 3.841 0.8992 0.8179 -0.5680 23997TIP3 OH228564 1.841 2.554 11.645 -0.2800 0.3803 0.0537 23997TIP3 H128565 1.766 2.521 11.596 -0.3142 0.5120 0.0170 23997TIP3 H228566 1.820 2.537 11.737 -1.2468 2.1865 0.2151 23998TIP3 OH228567 2.207 6.957 12.698 0.1355 0.0030 -0.1986 23998TIP3 H128568 2.241 7.039 12.664 0.4729 0.0879 0.3244 23998TIP3 H228569 2.212 6.896 12.625 -3.7890 1.3823 -1.9130 23999TIP3 OH228570 9.479 6.863 0.244 0.0206 0.7783 -0.5685 23999TIP3 H128571 9.550 6.910 0.200 -0.2378 -0.6866 -2.7139 23999TIP3 H228572 9.451 6.797 0.180 -2.4052 0.4498 0.7071 24000TIP3 OH228573 1.914 1.829 10.034 -0.3271 -0.2569 -0.2632 24000TIP3 H128574 1.847 1.827 10.103 -1.0641 1.0885 -0.9092 24000TIP3 H228575 1.867 1.856 9.955 1.2801 2.7962 -0.3081 24001TIP3 OH228576 10.353 10.124 1.601 0.2806 -0.7257 -0.3854 24001TIP3 H128577 10.405 10.075 1.664 -0.0693 -0.0269 0.4651 24001TIP3 H228578 10.270 10.141 1.646 -0.1275 -0.5683 -1.1787 24002TIP3 OH228579 2.752 9.978 11.256 -0.2549 0.7276 0.2270 24002TIP3 H128580 2.771 9.927 11.335 3.1202 0.7284 -0.4288 24002TIP3 H228581 2.661 10.004 11.266 -0.4765 -0.7273 3.2688 24003TIP3 OH228582 9.177 5.517 11.110 0.3885 0.1880 0.7041 24003TIP3 H128583 9.269 5.491 11.115 0.3125 -0.0003 1.1934 24003TIP3 H228584 9.154 5.506 11.018 1.1132 1.1325 0.3819 24004TIP3 OH228585 0.741 2.405 3.572 0.0410 0.0351 -0.5000 24004TIP3 H128586 0.727 2.322 3.526 -0.8547 -1.3766 2.0940 24004TIP3 H228587 0.834 2.423 3.561 0.0515 -0.7681 -1.9764 24005TIP3 OH228588 11.424 1.120 1.664 0.0596 0.0228 0.6959 24005TIP3 H128589 11.353 1.077 1.615 -0.3568 0.6883 0.7032 24005TIP3 H228590 11.495 1.056 1.663 0.1222 0.0553 -0.9235 24006TIP3 OH228591 0.483 11.598 2.296 -0.0541 0.5317 0.3625 24006TIP3 H128592 0.408 11.610 2.237 -0.4987 -1.7027 0.3930 24006TIP3 H228593 0.497 11.504 2.298 4.5289 0.9083 -1.8170 24007TIP3 OH228594 1.732 3.401 9.954 -0.2547 0.0538 -0.5238 24007TIP3 H128595 1.656 3.448 9.989 -1.3288 -1.8502 -0.1781 24007TIP3 H228596 1.698 3.354 9.878 1.3700 1.7428 -2.4199 24008TIP3 OH228597 4.352 0.434 2.910 -0.0361 -0.6157 -0.3455 24008TIP3 H128598 4.288 0.483 2.858 0.1308 0.6707 0.6043 24008TIP3 H228599 4.303 0.360 2.945 0.3551 -2.9610 -4.1359 24009TIP3 OH228600 0.341 1.753 10.798 -0.4058 -0.9648 0.0452 24009TIP3 H128601 0.402 1.712 10.861 -0.4091 -0.0107 0.6848 24009TIP3 H228602 0.362 1.711 10.715 0.0132 -1.8274 0.5649 24010TIP3 OH228603 2.751 11.485 12.404 -0.0049 0.8552 0.2978 24010TIP3 H128604 2.786 11.418 12.345 -0.4147 -1.3405 2.3689 24010TIP3 H228605 2.706 11.546 12.346 -0.2288 -1.0440 -1.6967 24011TIP3 OH228606 1.534 1.454 11.609 -0.4082 -0.0225 -0.5278 24011TIP3 H128607 1.585 1.526 11.573 0.1233 0.0271 0.2860 24011TIP3 H228608 1.494 1.491 11.688 0.1910 -0.7141 0.1140 24012TIP3 OH228609 7.583 8.998 11.057 -0.1356 -0.2196 -0.8309 24012TIP3 H128610 7.615 9.025 11.142 -1.6946 -0.8377 -0.0101 24012TIP3 H228611 7.646 9.034 10.995 -0.3697 2.4951 0.3713 24013TIP3 OH228612 7.727 5.769 3.228 -0.1010 -0.2509 -0.0781 24013TIP3 H128613 7.760 5.713 3.298 1.2283 -1.4889 -1.6281 24013TIP3 H228614 7.800 5.829 3.209 0.0080 -0.7144 -1.1871 24014TIP3 OH228615 1.290 5.231 3.417 0.8582 -0.3666 -0.5217 24014TIP3 H128616 1.282 5.260 3.508 -2.0513 0.4992 -0.9457 24014TIP3 H228617 1.379 5.254 3.392 1.5639 -0.1634 1.9363 24015TIP3 OH228618 9.141 11.029 9.522 -0.3935 0.4630 -0.0858 24015TIP3 H128619 9.110 10.950 9.476 -0.5788 0.4700 0.0274 24015TIP3 H228620 9.201 10.995 9.589 -0.5684 0.4081 0.0434 24016TIP3 OH228621 0.183 1.282 1.169 -0.5133 0.0721 -0.3222 24016TIP3 H128622 0.228 1.347 1.223 0.1042 -0.5726 -0.0463 24016TIP3 H228623 0.116 1.246 1.226 -1.0094 0.6156 -0.5476 24017TIP3 OH228624 4.160 9.978 2.990 0.2172 0.0555 -0.1907 24017TIP3 H128625 4.231 9.983 2.926 0.3481 0.3480 -0.0230 24017TIP3 H228626 4.176 9.896 3.037 -0.2747 -0.5166 -0.9915 24018TIP3 OH228627 8.103 5.836 1.849 0.1877 0.1379 -0.4943 24018TIP3 H128628 8.182 5.788 1.871 -0.7726 -1.0590 0.4558 24018TIP3 H228629 8.109 5.917 1.901 0.4565 -0.2736 0.1293 24019TIP3 OH228630 8.706 10.147 1.550 0.0337 0.3538 -0.1953 24019TIP3 H128631 8.778 10.178 1.495 0.5871 2.8689 1.7352 24019TIP3 H228632 8.652 10.225 1.564 -2.6142 -1.2615 -0.8054 24020TIP3 OH228633 10.869 8.800 0.455 0.0895 0.3047 0.3246 24020TIP3 H128634 10.950 8.753 0.469 -1.6800 -2.5288 2.0942 24020TIP3 H228635 10.862 8.808 0.360 2.2054 0.2821 0.1217 24021TIP3 OH228636 0.624 1.981 9.413 -0.2031 0.3605 -0.1934 24021TIP3 H128637 0.717 1.971 9.395 0.1323 2.9886 -0.1774 24021TIP3 H228638 0.581 1.953 9.332 0.4593 -1.9904 0.1867 24022TIP3 OH228639 7.541 1.114 10.482 0.0972 0.1634 0.1369 24022TIP3 H128640 7.578 1.203 10.480 1.5526 -0.4237 -1.4146 24022TIP3 H228641 7.618 1.058 10.492 -0.4933 -1.0539 -1.8166 24023TIP3 OH228642 3.885 11.173 3.890 0.3673 -0.3468 0.3343 24023TIP3 H128643 3.951 11.149 3.825 -0.2032 -0.5608 -0.1789 24023TIP3 H228644 3.809 11.119 3.868 -0.0633 0.0771 0.7566 24024TIP3 OH228645 7.072 2.765 12.383 -0.4007 -0.0080 -0.4705 24024TIP3 H128646 7.100 2.772 12.474 -0.5701 0.8308 -0.4714 24024TIP3 H228647 6.977 2.749 12.389 0.0566 -3.6327 -0.4470 24025TIP3 OH228648 6.308 10.732 4.811 0.2310 -0.3540 -0.6261 24025TIP3 H128649 6.252 10.694 4.879 1.0219 -1.1871 -0.4141 24025TIP3 H228650 6.247 10.772 4.749 -0.5777 -0.9028 -0.2026 24026TIP3 OH228651 1.354 11.324 0.857 0.7184 -0.6826 0.1271 24026TIP3 H128652 1.376 11.417 0.849 0.4104 -0.4896 1.3539 24026TIP3 H228653 1.430 11.284 0.900 -0.1625 -0.5059 1.9240 24027TIP3 OH228654 0.784 11.009 9.824 -0.0399 -0.7603 -0.0572 24027TIP3 H128655 0.694 11.034 9.803 -0.0342 0.8957 1.6603 24027TIP3 H228656 0.837 11.050 9.756 -0.4582 -0.1850 -0.0459 24028TIP3 OH228657 2.883 3.378 2.649 0.7530 0.3939 -0.7489 24028TIP3 H128658 2.930 3.336 2.721 2.1738 1.8618 -0.7628 24028TIP3 H228659 2.813 3.428 2.690 0.8191 0.2733 -0.4915 24029TIP3 OH228660 5.757 2.994 3.213 0.0313 -0.0100 0.0824 24029TIP3 H128661 5.835 2.957 3.254 0.0020 -3.0011 -2.1697 24029TIP3 H228662 5.789 3.033 3.132 -0.2610 3.2975 1.4410 24030TIP3 OH228663 5.262 10.819 3.686 0.6327 -0.4920 -0.1925 24030TIP3 H128664 5.297 10.736 3.718 1.4928 0.4935 1.5145 24030TIP3 H228665 5.332 10.856 3.633 0.9634 -0.0223 0.5588 24031TIP3 OH228666 2.467 4.139 13.143 0.1266 0.1388 0.1911 24031TIP3 H128667 2.508 4.154 13.058 -0.9128 -0.8555 -0.5082 24031TIP3 H228668 2.536 4.158 13.207 1.7427 -1.6711 -0.9372 24032TIP3 OH228669 5.991 5.942 9.482 -0.0907 0.1271 0.1733 24032TIP3 H128670 5.995 5.933 9.386 1.7247 1.6990 0.0311 24032TIP3 H228671 5.977 6.036 9.496 -0.6734 -0.1357 1.4720 24033TIP3 OH228672 0.590 0.145 9.414 0.5301 -0.6188 -0.2973 24033TIP3 H128673 0.586 0.061 9.459 1.1091 -0.2246 0.5118 24033TIP3 H228674 0.681 0.173 9.421 0.5590 -0.3795 -1.4217 24034TIP3 OH228675 0.142 5.207 10.571 -0.0149 1.0110 0.6429 24034TIP3 H128676 0.117 5.214 10.663 -0.2618 1.5583 0.5386 24034TIP3 H228677 0.063 5.173 10.527 0.1347 0.6538 0.6462 24035TIP3 OH228678 4.366 7.841 0.894 0.4430 -0.8785 -0.1614 24035TIP3 H128679 4.320 7.906 0.947 -0.3912 -1.8345 0.3140 24035TIP3 H228680 4.452 7.832 0.936 -0.2062 -1.6222 1.0511 24036TIP3 OH228681 7.518 9.294 8.962 -0.4589 0.7486 -0.0104 24036TIP3 H128682 7.454 9.350 8.919 1.2955 1.4554 -1.8411 24036TIP3 H228683 7.475 9.267 9.043 -2.3353 2.6675 -0.2739 24037TIP3 OH228684 3.264 4.032 11.675 -0.0514 0.3434 0.2403 24037TIP3 H128685 3.280 3.956 11.619 1.0572 0.6658 0.1012 24037TIP3 H228686 3.195 4.081 11.631 1.6841 1.2801 -1.5596 24038TIP3 OH228687 3.385 9.347 2.861 0.8048 0.5439 -0.3566 24038TIP3 H128688 3.445 9.286 2.816 -1.3478 -0.4799 -2.0238 24038TIP3 H228689 3.398 9.430 2.816 -0.0461 -0.0424 -1.7593 24039TIP3 OH228690 3.836 10.245 13.336 0.0665 0.3259 -0.0593 24039TIP3 H128691 3.803 10.156 13.325 2.4418 -0.7440 0.6376 24039TIP3 H228692 3.759 10.301 13.328 -1.2042 -1.6065 -2.6726 24040TIP3 OH228693 4.865 6.591 4.766 0.5590 -0.9553 0.4578 24040TIP3 H128694 4.776 6.585 4.802 0.2449 -2.4973 -0.4697 24040TIP3 H228695 4.901 6.502 4.776 1.8100 -0.4752 0.3521 24041TIP3 OH228696 7.432 8.490 12.330 0.2223 -0.0831 -0.0712 24041TIP3 H128697 7.465 8.513 12.417 -0.6055 -1.8937 0.7666 24041TIP3 H228698 7.353 8.543 12.320 1.7733 2.2251 -0.9523 24042TIP3 OH228699 6.832 11.056 13.415 0.3863 -0.2451 0.2528 24042TIP3 H128700 6.792 11.037 13.500 0.7726 -1.3522 0.2133 24042TIP3 H228701 6.820 11.150 13.403 -1.0573 -0.3284 0.8152 24043TIP3 OH228702 7.655 10.101 3.737 -0.2394 0.1335 0.4556 24043TIP3 H128703 7.571 10.129 3.773 -0.4053 0.5111 -0.2148 24043TIP3 H228704 7.719 10.127 3.803 -0.5178 0.9819 0.3961 24044TIP3 OH228705 6.416 10.011 11.214 -0.0818 -0.2073 0.3128 24044TIP3 H128706 6.483 10.012 11.282 1.1937 -1.1083 -0.8816 24044TIP3 H228707 6.463 10.035 11.134 -1.0818 -1.3061 -0.6410 24045TIP3 OH228708 2.829 6.422 8.695 0.6744 -0.5083 0.2225 24045TIP3 H128709 2.834 6.353 8.629 -1.8811 0.4922 -1.2144 24045TIP3 H228710 2.848 6.379 8.778 -0.1365 -2.7859 -0.6925 24046TIP3 OH228711 7.729 5.201 10.329 0.0268 -0.1449 -0.3450 24046TIP3 H128712 7.635 5.184 10.329 -0.1861 0.9653 -0.8854 24046TIP3 H228713 7.738 5.286 10.372 0.6181 0.4981 -1.6915 24047TIP3 OH228714 5.154 10.053 5.144 0.0973 -0.4409 0.0640 24047TIP3 H128715 5.171 9.968 5.184 1.5261 0.6825 1.9730 24047TIP3 H228716 5.059 10.064 5.152 -0.0292 -1.5861 0.3127 24048TIP3 OH228717 11.267 2.197 11.325 -0.1215 -0.6440 0.4539 24048TIP3 H128718 11.200 2.179 11.390 0.0908 0.0037 0.8630 24048TIP3 H228719 11.307 2.112 11.307 -1.3859 -1.1328 -0.1853 24049TIP3 OH228720 4.839 0.377 9.627 0.2378 -0.6009 -0.0414 24049TIP3 H128721 4.869 0.438 9.560 2.2841 -1.8456 -0.3443 24049TIP3 H228722 4.790 0.431 9.688 -0.4650 0.8246 -1.7628 24050TIP3 OH228723 6.207 11.268 11.719 -0.3662 -0.0431 0.0574 24050TIP3 H128724 6.214 11.334 11.788 -0.4744 -0.2277 0.2472 24050TIP3 H228725 6.153 11.199 11.757 -1.2138 0.2679 -0.5298 24051TIP3 OH228726 10.077 3.290 8.422 -0.5320 -0.3009 0.5227 24051TIP3 H128727 10.009 3.234 8.384 0.0729 -0.4058 -0.4375 24051TIP3 H228728 10.155 3.234 8.425 -0.2353 0.1175 0.6834 24052TIP3 OH228729 8.121 1.331 9.714 -0.1707 0.1817 0.5022 24052TIP3 H128730 8.199 1.277 9.717 -0.8948 -0.9050 0.1849 24052TIP3 H228731 8.132 1.394 9.785 1.1517 0.2925 0.2264 24053TIP3 OH228732 2.926 9.363 4.253 -0.1201 -0.4516 0.2545 24053TIP3 H128733 2.897 9.312 4.329 -0.6951 -2.3388 -1.1365 24053TIP3 H228734 2.859 9.347 4.187 2.1778 -1.9850 -1.8906 24054TIP3 OH228735 8.937 4.187 3.035 0.2415 -0.3693 -0.4686 24054TIP3 H128736 8.957 4.280 3.040 -1.1033 -0.0651 -0.4304 24054TIP3 H228737 8.850 4.183 2.995 -0.4942 -1.5096 1.1558 24055TIP3 OH228738 2.333 10.807 1.052 0.3733 0.1584 0.1955 24055TIP3 H128739 2.405 10.860 1.018 -1.0253 1.0683 -1.4660 24055TIP3 H228740 2.277 10.868 1.100 -1.2519 0.2854 -1.7325 24056TIP3 OH228741 2.922 1.051 13.213 0.5566 -0.1860 0.4905 24056TIP3 H128742 2.859 1.121 13.196 -0.6301 -1.1993 0.5614 24056TIP3 H228743 2.989 1.061 13.145 -0.3879 0.1135 -0.4131 24057TIP3 OH228744 7.341 9.102 0.777 0.0855 0.6953 0.0151 24057TIP3 H128745 7.368 9.174 0.719 -0.2786 0.7036 -0.1471 24057TIP3 H228746 7.419 9.048 0.786 0.4048 1.1837 0.2466 24058TIP3 OH228747 3.679 8.417 4.330 -0.1705 -0.4176 0.1820 24058TIP3 H128748 3.585 8.430 4.345 -0.3373 0.4133 -1.3297 24058TIP3 H228749 3.713 8.387 4.414 -1.6309 0.1532 1.0226 24059TIP3 OH228750 1.545 7.527 4.334 -0.5480 0.6102 0.0548 24059TIP3 H128751 1.479 7.581 4.379 -0.3085 -0.4563 1.7568 24059TIP3 H228752 1.629 7.562 4.364 -0.3473 -1.9609 2.9705 24060TIP3 OH228753 2.907 10.602 2.372 -0.0553 -0.2489 0.1056 24060TIP3 H128754 2.826 10.643 2.403 0.1775 0.5026 -0.2398 24060TIP3 H228755 2.969 10.616 2.444 -0.0120 -0.0998 0.0405 24061TIP3 OH228756 2.892 8.860 4.176 0.3041 0.4746 -0.5623 24061TIP3 H128757 2.928 8.886 4.261 -0.0850 1.2196 -0.6182 24061TIP3 H228758 2.914 8.932 4.118 0.4643 0.0196 -1.0693 24062TIP3 OH228759 8.697 0.065 11.472 -0.2082 -0.1667 -1.0196 24062TIP3 H128760 8.678 0.054 11.566 -0.4645 -1.4978 -1.2073 24062TIP3 H228761 8.688 0.159 11.457 1.6331 0.3683 0.6738 24063TIP3 OH228762 8.407 8.673 10.472 0.7507 0.1621 -0.1302 24063TIP3 H128763 8.434 8.588 10.438 0.9723 0.4887 -0.7877 24063TIP3 H228764 8.373 8.720 10.396 -1.2788 -0.0540 0.5625 24064TIP3 OH228765 1.956 9.732 4.225 0.1769 0.5408 0.4199 24064TIP3 H128766 1.989 9.773 4.305 0.0333 1.3950 0.0574 24064TIP3 H228767 1.918 9.649 4.254 2.3527 -0.3642 0.9065 24065TIP3 OH228768 11.172 11.156 11.121 0.1553 -0.7936 0.0686 24065TIP3 H128769 11.143 11.236 11.077 0.7000 -0.6083 0.0455 24065TIP3 H228770 11.266 11.151 11.103 0.5133 -0.4139 1.6625 24066TIP3 OH228771 2.807 7.239 0.350 0.0774 -1.1809 -0.0558 24066TIP3 H128772 2.739 7.227 0.417 -0.9109 -1.9951 -1.1734 24066TIP3 H228773 2.765 7.294 0.284 1.7048 1.3711 0.8646 24067TIP3 OH228774 2.634 7.098 2.482 -0.1020 -0.0020 -0.0618 24067TIP3 H128775 2.706 7.089 2.545 0.5064 -0.0309 -0.7435 24067TIP3 H228776 2.582 7.171 2.515 0.0881 -0.1580 0.5900 24068TIP3 OH228777 2.247 4.760 1.993 0.3710 0.0627 0.3905 24068TIP3 H128778 2.311 4.791 1.929 -0.2506 1.5361 0.4410 24068TIP3 H228779 2.191 4.699 1.945 0.1818 0.8228 -0.3618 24069TIP3 OH228780 1.986 6.062 13.421 0.0835 0.1889 -0.0383 24069TIP3 H128781 2.028 6.060 13.335 3.0060 2.2105 1.1965 24069TIP3 H228782 2.006 5.977 13.459 -0.3477 -0.3334 -0.9375 24070TIP3 OH228783 1.129 7.338 10.549 0.3269 -0.6444 0.0167 24070TIP3 H128784 1.101 7.423 10.585 1.4004 -0.2551 -0.0463 24070TIP3 H228785 1.171 7.360 10.466 -0.5544 -1.3752 -0.6548 24071TIP3 OH228786 0.870 -0.020 9.434 0.0494 0.0505 0.3928 24071TIP3 H128787 0.784 -0.038 9.472 0.1358 -0.0789 0.5263 24071TIP3 H228788 0.883 0.074 9.449 0.0893 -0.0035 0.6948 24072TIP3 OH228789 3.495 10.127 13.327 -0.1790 -0.1377 0.0830 24072TIP3 H128790 3.526 10.041 13.356 -1.4156 -1.2395 -1.7177 24072TIP3 H228791 3.430 10.109 13.259 -0.1688 2.2391 -0.6689 24073TIP3 OH228792 5.503 7.253 3.983 0.2114 0.5098 0.2301 24073TIP3 H128793 5.437 7.215 3.924 -0.4349 -0.1285 1.3422 24073TIP3 H228794 5.509 7.192 4.056 1.1842 1.1628 0.7214 24074TIP3 OH228795 2.615 5.998 10.396 -0.0879 0.7163 -0.1516 24074TIP3 H128796 2.703 5.977 10.428 -1.0463 -1.8896 1.0980 24074TIP3 H228797 2.582 5.915 10.361 -2.2690 1.4547 -0.0011 24075TIP3 OH228798 4.776 5.635 3.604 -0.4418 0.2032 -0.0059 24075TIP3 H128799 4.759 5.559 3.660 -1.7224 1.7809 1.8753 24075TIP3 H228800 4.712 5.627 3.534 -1.5438 0.2695 0.9678 24076TIP3 OH228801 9.305 4.845 9.083 -0.0347 0.1080 0.4967 24076TIP3 H128802 9.316 4.931 9.042 -0.7075 -1.3319 -3.0245 24076TIP3 H228803 9.394 4.812 9.094 0.3296 -1.5099 -4.9032 24077TIP3 OH228804 10.582 11.378 10.141 -0.0538 -0.0821 -0.1892 24077TIP3 H128805 10.533 11.390 10.223 2.2097 -3.0017 1.8164 24077TIP3 H228806 10.672 11.367 10.170 0.5131 -3.7861 -2.7581 24078TIP3 OH228807 10.624 6.610 3.559 -0.1495 -0.0206 0.3666 24078TIP3 H128808 10.712 6.645 3.549 1.2539 -2.4800 2.7235 24078TIP3 H228809 10.593 6.643 3.644 -0.0590 -1.7769 1.1402 24079TIP3 OH228810 4.473 9.473 3.129 -0.5467 0.2189 0.2646 24079TIP3 H128811 4.560 9.489 3.092 -0.9515 0.5489 -0.5884 24079TIP3 H228812 4.443 9.393 3.085 -0.9372 0.4816 0.0408 24080TIP3 OH228813 9.055 0.208 10.244 -0.4564 0.1375 -0.4785 24080TIP3 H128814 8.994 0.182 10.175 0.4960 0.7828 -1.5874 24080TIP3 H228815 9.130 0.151 10.232 0.1783 0.9977 -0.6974 24081TIP3 OH228816 9.664 1.534 8.865 -0.3725 -0.3596 0.1945 24081TIP3 H128817 9.661 1.440 8.852 0.5916 -0.5390 1.0801 24081TIP3 H228818 9.675 1.571 8.778 0.1313 -1.1251 -0.0712 24082TIP3 OH228819 6.508 8.324 9.751 0.2800 -0.3983 -0.3547 24082TIP3 H128820 6.468 8.326 9.839 2.9592 -0.3039 0.9622 24082TIP3 H228821 6.484 8.238 9.717 -3.0132 0.5368 -0.7327 24083TIP3 OH228822 2.347 8.265 3.334 -0.6460 -0.0234 -0.0656 24083TIP3 H128823 2.352 8.292 3.426 1.4092 -0.6396 0.0395 24083TIP3 H228824 2.368 8.344 3.285 1.6671 -0.4429 0.1387 24084TIP3 OH228825 9.835 8.976 4.994 -0.6037 0.3839 0.4621 24084TIP3 H128826 9.780 9.007 4.923 -1.1169 0.2127 0.7745 24084TIP3 H228827 9.773 8.945 5.060 -0.1379 0.6031 1.0099 24085TIP3 OH228828 4.096 4.972 1.615 -0.1706 0.3113 -0.2392 24085TIP3 H128829 4.079 4.888 1.658 -0.0470 -0.4065 -1.5420 24085TIP3 H228830 4.010 5.015 1.613 -0.6667 -0.6615 -1.3192 24086TIP3 OH228831 0.669 10.902 10.886 -0.0647 0.0177 -0.3238 24086TIP3 H128832 0.755 10.860 10.887 0.1176 0.3710 -0.8466 24086TIP3 H228833 0.685 10.988 10.846 -0.9907 -0.6537 -2.2318 24087TIP3 OH228834 5.592 10.082 9.562 -0.3421 -0.0044 0.0472 24087TIP3 H128835 5.549 10.055 9.481 -0.2677 -0.5726 0.1968 24087TIP3 H228836 5.673 10.031 9.565 0.3625 1.0475 -0.2308 24088TIP3 OH228837 9.754 9.409 1.823 0.4860 -0.0381 0.4691 24088TIP3 H128838 9.831 9.456 1.856 0.8712 0.0266 -0.4848 24088TIP3 H228839 9.738 9.447 1.737 -0.8831 0.2279 0.8286 24089TIP3 OH228840 1.613 3.830 12.377 -0.0673 -0.0774 -0.3999 24089TIP3 H128841 1.634 3.855 12.287 0.0008 -0.9002 -0.6133 24089TIP3 H228842 1.520 3.805 12.374 -0.8375 2.3958 0.2967 24090TIP3 OH228843 10.517 9.679 1.726 0.1782 -0.4229 -0.6496 24090TIP3 H128844 10.600 9.726 1.717 -0.0032 -0.1159 -0.7387 24090TIP3 H228845 10.519 9.613 1.656 -0.4531 0.8024 -1.8892 24091TIP3 OH228846 3.444 2.802 8.734 0.0874 0.0911 0.1983 24091TIP3 H128847 3.450 2.897 8.732 -0.9408 0.1815 0.6644 24091TIP3 H228848 3.484 2.777 8.818 0.8831 0.0558 -0.1836 24092TIP3 OH228849 6.088 9.659 9.888 -0.3053 0.0955 -0.1597 24092TIP3 H128850 6.018 9.693 9.831 0.2522 0.2406 -0.7748 24092TIP3 H228851 6.110 9.733 9.945 0.6423 0.6957 -1.2417 24093TIP3 OH228852 2.693 1.276 11.602 0.4048 -0.7370 0.6929 24093TIP3 H128853 2.665 1.269 11.511 -0.0877 0.6300 0.7118 24093TIP3 H228854 2.650 1.202 11.646 -1.6897 0.1950 0.3388 24094TIP3 OH228855 9.198 7.546 9.407 0.1487 -0.0557 -0.1661 24094TIP3 H128856 9.112 7.582 9.429 0.5536 0.1161 1.2959 24094TIP3 H228857 9.259 7.597 9.460 1.1104 -0.4946 -0.8186 24095TIP3 OH228858 5.568 7.873 9.912 0.3133 0.2720 -0.3660 24095TIP3 H128859 5.526 7.866 9.998 3.6270 1.2203 1.4735 24095TIP3 H228860 5.560 7.965 9.888 -0.5327 0.0256 -1.1114 24096TIP3 OH228861 3.272 10.029 11.516 -0.6042 0.3500 0.2649 24096TIP3 H128862 3.359 10.045 11.480 -1.0801 0.1441 -1.0652 24096TIP3 H228863 3.287 9.979 11.596 0.6654 3.3805 2.0757 24097TIP3 OH228864 0.478 8.507 1.344 0.0998 -0.0541 0.1369 24097TIP3 H128865 0.407 8.544 1.292 0.2452 -1.0422 -0.8110 24097TIP3 H228866 0.525 8.583 1.379 -0.5062 0.6272 -0.4983 24098TIP3 OH228867 1.708 8.928 0.797 -0.6228 0.8938 -0.3201 24098TIP3 H128868 1.663 8.862 0.743 0.3264 -0.5750 0.6144 24098TIP3 H228869 1.664 9.010 0.776 -0.9710 0.2099 -2.5490 24099TIP3 OH228870 4.583 8.084 8.514 0.3414 -0.0474 -0.0090 24099TIP3 H128871 4.548 8.056 8.599 -0.3678 0.0670 -0.2615 24099TIP3 H228872 4.678 8.088 8.528 0.1264 1.7949 1.3558 24100TIP3 OH228873 5.012 10.778 3.783 0.0651 0.0063 -0.6025 24100TIP3 H128874 5.016 10.684 3.801 0.1500 -0.0358 -0.8444 24100TIP3 H228875 5.095 10.798 3.740 0.2892 0.3011 -0.0470 24101TIP3 OH228876 6.294 4.223 11.361 -0.4529 -0.7669 0.1083 24101TIP3 H128877 6.355 4.173 11.307 0.2153 1.0866 -0.9141 24101TIP3 H228878 6.232 4.260 11.299 0.7621 2.0103 0.4018 24102TIP3 OH228879 11.442 0.211 4.175 -0.8415 0.5897 0.0422 24102TIP3 H128880 11.491 0.248 4.249 0.7202 -2.2584 0.5884 24102TIP3 H228881 11.368 0.166 4.216 -0.9221 0.4071 -0.3070 24103TIP3 OH228882 9.543 4.232 10.271 -0.1342 0.4363 0.2949 24103TIP3 H128883 9.578 4.183 10.345 0.3027 -1.2754 -0.9736 24103TIP3 H228884 9.457 4.192 10.255 0.7369 -0.8862 -1.5266 24104TIP3 OH228885 1.664 2.542 0.184 0.1904 -0.9269 -0.0522 24104TIP3 H128886 1.710 2.549 0.268 -0.0343 -1.2471 0.0975 24104TIP3 H228887 1.656 2.632 0.154 1.6730 -0.9046 -0.4881 24105TIP3 OH228888 2.029 10.602 0.715 0.0641 0.0583 -0.5166 24105TIP3 H128889 1.934 10.588 0.721 0.3435 -1.6113 0.6957 24105TIP3 H228890 2.038 10.677 0.656 -2.1328 2.2438 1.7192 24106TIP3 OH228891 3.975 11.020 9.533 -0.0760 -0.5422 0.1565 24106TIP3 H128892 3.944 10.997 9.445 0.1847 -1.2089 0.2295 24106TIP3 H228893 4.057 10.971 9.543 -0.0628 -0.4083 0.7420 24107TIP3 OH228894 2.720 6.611 11.075 -0.2561 0.0427 0.7371 24107TIP3 H128895 2.661 6.597 11.001 0.6691 0.6176 -0.1401 24107TIP3 H228896 2.681 6.562 11.147 -1.5346 0.0209 0.0478 24108TIP3 OH228897 1.236 1.381 10.654 0.5160 0.1404 -0.0817 24108TIP3 H128898 1.226 1.323 10.579 -3.3887 -1.8293 1.6224 24108TIP3 H228899 1.185 1.459 10.631 -0.9567 -0.5996 0.5047 24109TIP3 OH228900 4.538 10.808 2.890 0.6095 0.1898 0.5698 24109TIP3 H128901 4.633 10.814 2.889 0.6320 -0.1578 -0.6896 24109TIP3 H228902 4.511 10.839 2.804 -0.4501 0.6004 1.0327 24110TIP3 OH228903 11.418 3.912 12.690 -0.3880 0.0553 -0.0733 24110TIP3 H128904 11.489 3.869 12.643 0.4141 1.3995 -0.1226 24110TIP3 H228905 11.460 3.958 12.762 -1.0132 1.9064 -0.8243 24111TIP3 OH228906 2.162 4.626 1.529 -0.2466 0.0771 0.1064 24111TIP3 H128907 2.197 4.618 1.440 -2.1886 0.2749 -0.7140 24111TIP3 H228908 2.202 4.552 1.576 -0.1348 -0.7720 -1.2565 24112TIP3 OH228909 3.958 9.674 11.665 -0.3780 0.1100 0.1004 24112TIP3 H128910 4.012 9.619 11.722 -1.5083 0.7577 1.8993 24112TIP3 H228911 3.929 9.616 11.595 0.5944 -0.8812 0.4969 24113TIP3 OH228912 1.738 10.012 8.802 -0.0574 0.2371 0.1688 24113TIP3 H128913 1.682 10.090 8.800 1.4111 1.4177 -3.3926 24113TIP3 H228914 1.679 9.940 8.780 -1.4301 0.1530 3.4697 24114TIP3 OH228915 1.131 7.031 11.873 0.1113 0.1345 -0.3731 24114TIP3 H128916 1.061 6.998 11.930 -0.8613 0.3010 -1.4415 24114TIP3 H228917 1.137 6.966 11.802 1.9941 -0.6079 0.3733 24115TIP3 OH228918 7.763 6.912 10.547 0.0812 0.3409 -0.5737 24115TIP3 H128919 7.717 6.964 10.481 2.5310 -0.2435 -2.9622 24115TIP3 H228920 7.856 6.926 10.527 0.9946 0.6714 3.2870 24116TIP3 OH228921 10.403 0.472 3.327 0.4478 0.1006 -0.4803 24116TIP3 H128922 10.412 0.387 3.283 -0.3258 0.2451 -0.9403 24116TIP3 H228923 10.370 0.450 3.414 -0.7587 -0.0245 -0.9497 24117TIP3 OH228924 7.390 9.205 9.216 -0.0269 -0.2075 0.2721 24117TIP3 H128925 7.413 9.269 9.283 1.7788 1.0960 -1.4872 24117TIP3 H228926 7.304 9.172 9.243 -0.0566 1.3668 2.3694 24118TIP3 OH228927 10.214 7.106 2.658 0.3268 -0.0000 0.4603 24118TIP3 H128928 10.268 7.111 2.737 0.1182 -0.6114 0.6485 24118TIP3 H228929 10.188 7.014 2.654 -0.0945 0.1440 -0.0334 24119TIP3 OH228930 1.677 10.932 11.320 0.3432 0.2433 0.2751 24119TIP3 H128931 1.668 10.899 11.409 1.2722 1.0769 0.7023 24119TIP3 H228932 1.719 10.860 11.272 -3.2417 -1.5858 -0.4358 24120TIP3 OH228933 5.530 8.444 12.462 -0.1967 -0.2007 -0.1607 24120TIP3 H128934 5.436 8.457 12.450 -0.5530 -1.1769 1.2227 24120TIP3 H228935 5.559 8.519 12.513 -0.3691 -0.2280 -0.0223 24121TIP3 OH228936 5.141 10.560 13.331 -0.2569 0.2279 0.0597 24121TIP3 H128937 5.171 10.592 13.417 1.7625 -1.0148 -0.1126 24121TIP3 H228938 5.055 10.600 13.319 -0.8825 -0.0357 2.9486 24122TIP3 OH228939 6.265 6.352 0.388 0.3022 -0.2373 -0.1697 24122TIP3 H128940 6.284 6.435 0.345 -0.6039 -0.1259 -0.3782 24122TIP3 H228941 6.302 6.362 0.476 -1.7652 1.2959 0.6057 24123TIP3 OH228942 2.836 4.374 5.479 0.0756 0.2350 0.6020 24123TIP3 H128943 2.756 4.327 5.502 0.5735 -0.4884 0.8901 24123TIP3 H228944 2.896 4.357 5.552 0.6222 0.4629 0.2186 24124TIP3 OH228945 2.954 4.054 -0.019 -0.5471 0.7444 -0.8150 24124TIP3 H128946 2.903 3.976 0.003 0.7388 0.7436 3.0130 24124TIP3 H228947 2.912 4.125 0.029 0.6136 1.5698 -0.9747 24125TIP3 OH228948 0.935 6.031 11.734 -0.0533 0.1347 0.2161 24125TIP3 H128949 0.901 5.942 11.728 0.2902 0.0211 -0.0610 24125TIP3 H228950 0.858 6.086 11.733 -0.1814 0.0376 -2.9942 24126TIP3 OH228951 8.060 0.981 3.559 0.0986 -0.1381 -0.0449 24126TIP3 H128952 8.042 0.902 3.508 0.0967 -1.4189 1.8375 24126TIP3 H228953 7.979 0.997 3.608 0.1025 1.0388 -0.4062 24127TIP3 OH228954 3.449 6.129 9.965 -0.1953 0.1053 -0.5283 24127TIP3 H128955 3.442 6.052 10.021 -2.1392 0.6929 0.1150 24127TIP3 H228956 3.389 6.111 9.892 0.1109 0.5791 -0.9055 24128TIP3 OH228957 4.564 3.586 12.722 0.4412 -0.1856 -0.2785 24128TIP3 H128958 4.524 3.524 12.783 3.6186 -0.1633 2.0829 24128TIP3 H228959 4.492 3.643 12.695 -1.1430 0.0838 3.8234 24129TIP3 OH228960 7.163 11.565 1.506 0.4448 -0.2450 0.4316 24129TIP3 H128961 7.144 11.480 1.546 0.3987 -0.3737 0.1382 24129TIP3 H228962 7.090 11.581 1.446 -0.8887 1.1893 2.3258 24130TIP3 OH228963 3.353 8.423 3.856 -0.1668 0.0149 0.3558 24130TIP3 H128964 3.345 8.512 3.821 0.9026 0.0927 0.2540 24130TIP3 H228965 3.287 8.372 3.809 0.4170 0.3812 -0.9065 24131TIP3 OH228966 2.006 7.465 10.426 0.4568 0.0189 0.8263 24131TIP3 H128967 1.995 7.416 10.344 1.7522 -0.6233 1.0106 24131TIP3 H228968 1.999 7.557 10.400 -0.7584 -0.2102 0.2710 24132TIP3 OH228969 0.785 9.168 12.028 -0.1738 -0.1037 -0.2460 24132TIP3 H128970 0.788 9.074 12.047 -0.1621 0.2373 1.6345 24132TIP3 H228971 0.756 9.173 11.937 1.3870 -1.9618 -0.9194 24133TIP3 OH228972 4.301 6.106 3.679 -0.0048 -0.0811 -0.3225 24133TIP3 H128973 4.365 6.035 3.680 -0.6084 -0.6360 0.0856 24133TIP3 H228974 4.353 6.185 3.668 0.7733 -0.4958 0.2771 24134TIP3 OH228975 5.496 4.002 4.011 -0.1545 -0.3790 0.1409 24134TIP3 H128976 5.422 3.953 4.048 -0.1983 -0.3420 0.1032 24134TIP3 H228977 5.571 3.944 4.022 -0.0831 -0.1811 0.6965 24135TIP3 OH228978 2.574 9.604 0.798 -0.0226 -0.0515 0.4415 24135TIP3 H128979 2.598 9.574 0.886 1.7806 -0.7848 -0.2686 24135TIP3 H228980 2.639 9.671 0.777 -1.2452 1.0860 0.1588 24136TIP3 OH228981 2.842 0.985 1.679 -0.2222 -0.0953 -0.3638 24136TIP3 H128982 2.818 0.893 1.674 -0.1679 -0.2731 1.6814 24136TIP3 H228983 2.919 0.987 1.737 0.3104 1.1504 -1.0644 24137TIP3 OH228984 7.950 11.233 3.363 -0.6756 -0.0495 0.1149 24137TIP3 H128985 7.923 11.315 3.321 -1.6477 -0.2213 0.3779 24137TIP3 H228986 7.921 11.242 3.454 1.0942 0.1669 0.7042 24138TIP3 OH228987 1.779 3.566 4.861 0.3288 -0.7191 -0.4906 24138TIP3 H128988 1.837 3.626 4.907 0.5669 -1.8042 0.6940 24138TIP3 H228989 1.698 3.568 4.911 0.2904 -1.2641 -0.5210 24139TIP3 OH228990 4.110 8.783 2.569 -0.4133 -0.0228 -0.1075 24139TIP3 H128991 4.077 8.784 2.480 0.3424 0.3801 -0.3865 24139TIP3 H228992 4.157 8.865 2.579 0.6379 -0.6477 0.2265 24140TIP3 OH228993 6.936 10.741 9.703 0.3903 0.0024 -0.1662 24140TIP3 H128994 6.908 10.810 9.763 -0.1660 0.1817 -0.6153 24140TIP3 H228995 6.902 10.660 9.741 -2.1213 0.3657 -1.4556 24141TIP3 OH228996 7.662 2.988 0.995 -0.2923 0.4066 0.0999 24141TIP3 H128997 7.619 3.042 1.061 0.3529 -0.2174 1.0439 24141TIP3 H228998 7.725 3.047 0.953 1.3963 0.0945 2.0572 24142TIP3 OH228999 1.196 3.906 12.539 1.0001 0.3530 -0.3578 24142TIP3 H129000 1.228 3.960 12.467 0.8129 0.3752 -0.4250 24142TIP3 H229001 1.143 3.966 12.592 2.0379 0.6162 0.4156 24143TIP3 OH229002 1.748 0.138 2.611 -0.1035 0.1935 -0.0367 24143TIP3 H129003 1.838 0.171 2.615 -0.6475 1.6938 0.3397 24143TIP3 H229004 1.750 0.058 2.663 1.1794 -0.2059 -0.6571 24144TIP3 OH229005 3.995 7.064 13.480 -0.1797 -0.7807 -0.0041 24144TIP3 H129006 4.019 7.038 13.569 0.1038 -1.5441 -0.2955 24144TIP3 H229007 3.903 7.041 13.471 -0.5565 0.4470 0.4980 24145TIP3 OH229008 2.032 10.402 3.739 -0.5988 -0.0531 0.1413 24145TIP3 H129009 1.963 10.337 3.756 -0.9470 0.2819 0.0251 24145TIP3 H229010 2.110 10.349 3.720 -0.8404 -0.4374 0.1951 24146TIP3 OH229011 9.809 10.739 10.950 -0.2206 0.0320 0.0049 24146TIP3 H129012 9.853 10.819 10.980 -1.7327 0.8939 -0.0135 24146TIP3 H229013 9.716 10.756 10.961 -0.6622 -1.1318 -1.5097 24147TIP3 OH229014 8.550 8.948 8.690 -1.1276 -0.1941 -0.1245 24147TIP3 H129015 8.595 8.963 8.607 -1.9815 0.5857 -0.4573 24147TIP3 H229016 8.542 8.852 8.696 -0.2120 -0.3031 -0.4679 24148TIP3 OH229017 0.200 0.200 13.422 -0.1257 -0.6202 -0.0213 24148TIP3 H129018 0.290 0.232 13.425 0.4837 -2.3058 2.0297 24148TIP3 H229019 0.147 0.279 13.426 1.2433 0.4073 -1.2090 24149TIP3 OH229020 9.111 2.489 0.136 -0.1945 0.1822 0.1145 24149TIP3 H129021 9.137 2.401 0.165 -2.4909 0.2691 2.7454 24149TIP3 H229022 9.046 2.473 0.067 0.5819 -0.1097 -0.5733 24150TIP3 OH229023 10.987 7.877 11.873 -0.2333 0.4548 -0.1526 24150TIP3 H129024 10.911 7.911 11.920 -1.1598 -1.1740 -0.3992 24150TIP3 H229025 10.978 7.910 11.784 0.6623 2.2236 0.3784 24151TIP3 OH229026 5.871 6.424 3.814 0.1264 0.4913 0.5627 24151TIP3 H129027 5.823 6.350 3.853 -1.4994 1.1951 0.0021 24151TIP3 H229028 5.962 6.408 3.837 -0.0183 -2.1908 -0.3046 24152TIP3 OH229029 7.829 7.448 9.917 -0.3475 0.9457 -0.2653 24152TIP3 H129030 7.839 7.409 9.830 -0.4908 0.9608 -0.2901 24152TIP3 H229031 7.739 7.481 9.918 -0.4860 0.5667 0.0427 24153TIP3 OH229032 4.493 10.590 1.440 0.1767 -0.0442 -0.6613 24153TIP3 H129033 4.466 10.598 1.532 2.6028 -0.6747 0.1676 24153TIP3 H229034 4.472 10.675 1.402 0.0022 0.5592 0.7200 24154TIP3 OH229035 10.055 6.564 11.925 0.4467 -1.0902 0.4067 24154TIP3 H129036 10.148 6.548 11.906 0.3464 0.3025 -1.5392 24154TIP3 H229037 10.008 6.525 11.852 -0.3618 -0.1290 0.3947 24155TIP3 OH229038 4.177 0.585 2.726 0.5467 0.6195 -1.1318 24155TIP3 H129039 4.159 0.676 2.703 0.1021 0.6938 -0.5200 24155TIP3 H229040 4.091 0.548 2.749 0.6207 -0.1457 -2.0260 24156TIP3 OH229041 0.011 11.385 4.054 -0.7475 0.3258 -1.0730 24156TIP3 H129042 0.029 11.465 4.103 -1.9024 0.3432 -0.6353 24156TIP3 H229043 0.058 11.395 3.972 -0.7018 1.3525 -0.9263 24157TIP3 OH229044 2.149 7.453 10.960 -0.5545 -0.1600 -0.6016 24157TIP3 H129045 2.056 7.449 10.940 -0.9060 -0.0426 0.8597 24157TIP3 H229046 2.177 7.361 10.959 -1.0485 -0.3347 0.4463 24158TIP3 OH229047 5.121 5.710 9.489 0.2674 -0.3043 0.2853 24158TIP3 H129048 5.076 5.626 9.494 0.5341 -0.3878 2.8008 24158TIP3 H229049 5.108 5.740 9.399 -0.5493 -2.6265 -0.4244 24159TIP3 OH229050 9.961 10.201 2.424 0.2419 -0.0015 -0.5283 24159TIP3 H129051 9.962 10.137 2.494 1.7197 2.4453 1.8794 24159TIP3 H229052 10.043 10.187 2.377 0.0222 -0.5854 -0.7438 24160TIP3 OH229053 0.843 7.396 2.819 -0.0056 -0.4162 -0.3163 24160TIP3 H129054 0.879 7.308 2.813 -1.9378 -1.1621 -2.0240 24160TIP3 H229055 0.897 7.448 2.759 0.3587 -0.7243 -0.2560 24161TIP3 OH229056 3.657 5.154 10.536 -0.0205 -0.1011 -0.5545 24161TIP3 H129057 3.747 5.155 10.504 -0.5623 -0.3387 -2.2131 24161TIP3 H229058 3.608 5.109 10.468 -1.0749 -1.9537 1.3189 24162TIP3 OH229059 0.633 6.752 12.245 0.5810 0.2835 -0.3643 24162TIP3 H129060 0.683 6.673 12.267 -1.1829 -0.1480 2.6470 24162TIP3 H229061 0.681 6.790 12.171 1.9333 -3.1421 -1.4640 24163TIP3 OH229062 1.659 5.610 11.979 0.1506 -0.0215 0.8141 24163TIP3 H129063 1.605 5.685 12.003 -1.3869 -0.7871 -0.0623 24163TIP3 H229064 1.716 5.642 11.909 0.4271 0.6471 1.3408 24164TIP3 OH229065 5.383 6.173 4.285 -0.4322 0.3904 0.1813 24164TIP3 H129066 5.377 6.123 4.366 -4.1957 1.9675 1.0888 24164TIP3 H229067 5.427 6.254 4.309 1.5472 -0.4822 -0.2603 24165TIP3 OH229068 1.001 0.096 10.708 0.1581 0.3228 -0.3187 24165TIP3 H129069 0.978 0.143 10.628 -1.8786 3.6384 1.9637 24165TIP3 H229070 0.948 0.016 10.705 -1.0909 1.1479 -1.5952 24166TIP3 OH229071 1.600 9.253 0.273 -0.0245 0.2181 0.3782 24166TIP3 H129072 1.551 9.336 0.279 -0.6507 -0.0624 -0.5599 24166TIP3 H229073 1.569 9.202 0.348 -1.0773 0.1128 -0.1045 24167TIP3 OH229074 6.413 1.543 4.644 0.3480 -0.3356 -0.1223 24167TIP3 H129075 6.339 1.492 4.674 -1.0314 1.2016 -0.7678 24167TIP3 H229076 6.375 1.624 4.610 2.1130 -0.2954 -2.3053 24168TIP3 OH229077 0.416 3.488 9.691 0.3173 -0.2581 -0.2306 24168TIP3 H129078 0.394 3.437 9.769 -0.8492 -0.1619 -0.4749 24168TIP3 H229079 0.505 3.463 9.670 -0.1039 -1.9290 -0.1336 24169TIP3 OH229080 5.386 6.378 2.036 0.2068 -0.3576 -0.3626 24169TIP3 H129081 5.347 6.298 2.071 2.1533 -1.7561 -1.1815 24169TIP3 H229082 5.386 6.439 2.109 -1.7389 -0.9102 0.1578 24170TIP3 OH229083 10.541 3.084 11.510 0.6011 0.0346 -0.6548 24170TIP3 H129084 10.615 3.138 11.538 -0.2456 1.1082 -0.4313 24170TIP3 H229085 10.473 3.099 11.576 0.3778 -1.4254 -0.5104 24171TIP3 OH229086 2.625 7.279 2.921 0.8035 -0.0515 -0.0185 24171TIP3 H129087 2.549 7.301 2.867 0.7710 -2.8847 -1.3043 24171TIP3 H229088 2.590 7.224 2.991 1.4262 0.3337 0.6141 24172TIP3 OH229089 9.057 9.292 13.575 -0.2126 -0.7452 -0.9294 24172TIP3 H129090 9.070 9.255 13.663 -1.1168 -0.1838 -0.5574 24172TIP3 H229091 9.066 9.217 13.517 2.8213 -0.7645 -0.5942 24173TIP3 OH229092 9.182 11.435 10.040 0.1537 0.0032 -0.2714 24173TIP3 H129093 9.227 11.433 10.124 -0.4891 0.5498 0.1002 24173TIP3 H229094 9.175 11.343 10.014 -1.1481 -0.3375 1.1094 24174TIP3 OH229095 4.000 8.016 10.422 -0.4146 0.2443 0.3603 24174TIP3 H129096 4.068 8.081 10.441 -0.3349 0.2434 0.0756 24174TIP3 H229097 4.013 7.948 10.487 -1.3718 1.1597 1.5735 24175TIP3 OH229098 1.372 5.595 3.078 0.4687 0.1596 0.0594 24175TIP3 H129099 1.412 5.673 3.116 0.7324 -0.7771 1.8168 24175TIP3 H229100 1.311 5.564 3.145 0.8415 -1.4844 -0.3006 24176TIP3 OH229101 8.075 6.839 3.902 0.4089 -0.8606 0.0284 24176TIP3 H129102 8.038 6.766 3.853 -0.4741 0.0378 -0.6943 24176TIP3 H229103 8.005 6.866 3.962 0.2406 0.1692 -0.5964 24177TIP3 OH229104 5.001 7.998 11.004 -0.6216 0.3790 0.2628 24177TIP3 H129105 4.930 8.034 11.056 -0.2688 1.6756 -0.1186 24177TIP3 H229106 4.959 7.936 10.945 -1.1635 -0.3018 1.3334 24178TIP3 OH229107 4.468 6.161 3.337 -0.0997 -0.3181 0.5626 24178TIP3 H129108 4.434 6.224 3.400 1.5296 3.3372 -1.8547 24178TIP3 H229109 4.562 6.158 3.353 0.2896 0.3754 -1.3136 24179TIP3 OH229110 8.156 6.364 12.383 0.4049 0.4039 0.0552 24179TIP3 H129111 8.164 6.458 12.400 3.4975 -0.0458 1.7246 24179TIP3 H229112 8.194 6.352 12.296 1.7881 0.5049 0.6280 24180TIP3 OH229113 10.083 11.261 4.045 0.2586 0.5410 -0.5243 24180TIP3 H129114 10.148 11.304 3.988 1.1684 1.4455 1.1255 24180TIP3 H229115 10.015 11.231 3.985 1.9684 -0.0406 -2.2852 24181TIP3 OH229116 4.378 6.853 0.252 -0.2869 0.0452 0.2679 24181TIP3 H129117 4.409 6.891 0.169 1.3234 -0.0378 0.7937 24181TIP3 H229118 4.451 6.866 0.312 -0.5372 -1.9493 1.0560 24182TIP3 OH229119 11.028 11.466 10.606 0.3623 0.0940 0.0434 24182TIP3 H129120 11.012 11.451 10.513 -0.3292 2.0350 -0.1827 24182TIP3 H229121 11.111 11.420 10.623 0.2639 -0.6978 -1.3902 24183TIP3 OH229122 1.970 1.343 0.193 0.1242 0.1449 -0.2428 24183TIP3 H129123 1.918 1.276 0.238 1.4372 -0.6119 0.1969 24183TIP3 H229124 1.905 1.399 0.151 -1.0551 -0.5965 0.5270 24184TIP3 OH229125 8.283 1.527 11.126 0.5937 -0.0602 0.0418 24184TIP3 H129126 8.246 1.601 11.079 -0.3471 -0.3387 0.3271 24184TIP3 H229127 8.327 1.475 11.059 -0.3858 -0.2427 -0.4799 24185TIP3 OH229128 4.784 11.581 10.830 0.2307 0.6504 0.5530 24185TIP3 H129129 4.875 11.594 10.804 0.0342 -0.2439 -0.6730 24185TIP3 H229130 4.740 11.553 10.750 -0.6576 -1.1018 1.5870 24186TIP3 OH229131 3.874 0.059 5.505 0.4073 -0.4687 -0.4235 24186TIP3 H129132 3.888 -0.031 5.476 -1.4090 -1.2165 0.8576 24186TIP3 H229133 3.867 0.110 5.424 3.5351 -1.0196 -1.2058 24187TIP3 OH229134 1.752 11.457 11.662 -0.3106 -0.4143 0.2168 24187TIP3 H129135 1.700 11.417 11.731 0.9466 0.4512 1.7242 24187TIP3 H229136 1.758 11.549 11.685 -0.4038 0.0358 -1.4179 24188TIP3 OH229137 1.429 0.602 1.176 0.8206 -0.1757 0.7804 24188TIP3 H129138 1.415 0.625 1.084 0.6858 -0.8854 0.6213 24188TIP3 H229139 1.485 0.672 1.209 0.0660 0.6122 0.4183 24189TIP3 OH229140 1.952 0.380 5.063 0.1034 -0.0638 0.2913 24189TIP3 H129141 1.890 0.351 4.996 -0.4401 -0.6981 1.0522 24189TIP3 H229142 2.020 0.313 5.063 -0.7457 -0.9822 1.4943 24190TIP3 OH229143 3.273 10.781 13.462 -0.0208 -0.2178 -0.3795 24190TIP3 H129144 3.257 10.793 13.369 -0.5806 -0.1184 -0.2723 24190TIP3 H229145 3.189 10.752 13.498 -0.1327 0.8658 0.2858 24191TIP3 OH229146 10.310 9.457 9.374 -0.0292 -0.2128 0.6393 24191TIP3 H129147 10.304 9.544 9.337 2.0875 0.4490 1.6863 24191TIP3 H229148 10.274 9.466 9.463 -0.8458 -0.6873 0.3662 24192TIP3 OH229149 8.182 3.028 11.408 -0.0384 0.3702 0.2547 24192TIP3 H129150 8.264 3.003 11.450 -0.9522 -1.0675 1.2644 24192TIP3 H229151 8.171 2.965 11.337 -0.1125 0.7642 -0.0851 24193TIP3 OH229152 10.090 5.309 9.810 0.4369 0.2195 0.6696 24193TIP3 H129153 10.151 5.369 9.768 0.1396 1.1565 1.5343 24193TIP3 H229154 10.093 5.332 9.903 -2.4998 1.5293 0.5539 24194TIP3 OH229155 2.764 4.847 4.682 0.6571 -0.2594 -0.3484 24194TIP3 H129156 2.751 4.796 4.601 0.8387 -1.2822 0.2446 24194TIP3 H229157 2.839 4.904 4.662 0.5763 -0.3606 -0.9674 24195TIP3 OH229158 10.414 11.383 1.514 -0.5694 -0.3245 -0.1031 24195TIP3 H129159 10.432 11.304 1.462 -2.6308 -0.5113 -0.6236 24195TIP3 H229160 10.351 11.354 1.580 -1.1307 0.8014 -0.1241 24196TIP3 OH229161 2.460 3.066 4.436 -0.4323 0.0226 -0.3056 24196TIP3 H129162 2.483 3.128 4.505 -2.3094 0.5535 -0.1121 24196TIP3 H229163 2.440 3.120 4.359 -1.7903 -0.3133 -0.2204 24197TIP3 OH229164 8.844 10.037 9.436 0.5832 0.0090 -0.2335 24197TIP3 H129165 8.810 10.121 9.467 -0.2106 0.0245 -1.1276 24197TIP3 H229166 8.896 10.004 9.510 -0.4681 0.4967 0.7554 24198TIP3 OH229167 4.000 11.164 12.226 -0.1360 -0.4788 -0.1589 24198TIP3 H129168 4.051 11.150 12.146 -1.3913 0.6773 -1.2040 24198TIP3 H229169 4.026 11.251 12.256 -1.9189 0.4158 -1.0784 24199TIP3 OH229170 6.029 7.320 1.113 -0.3701 -0.1574 0.3369 24199TIP3 H129171 6.090 7.272 1.059 0.4832 -0.0921 1.2175 24199TIP3 H229172 6.079 7.344 1.191 -1.9127 -1.4352 1.8079 24200TIP3 OH229173 6.719 7.068 1.502 0.3654 -0.5007 -0.2947 24200TIP3 H129174 6.724 7.159 1.473 -0.2464 -0.5192 -0.4784 24200TIP3 H229175 6.708 7.018 1.421 -2.4596 -0.4695 -0.0215 24201TIP3 OH229176 3.317 0.680 11.512 -0.1255 -0.3878 0.1149 24201TIP3 H129177 3.311 0.594 11.470 -0.0966 -0.5118 0.3674 24201TIP3 H229178 3.404 0.681 11.552 -0.6665 -0.7981 1.3401 24202TIP3 OH229179 3.044 9.804 2.653 0.5215 -0.3161 0.2964 24202TIP3 H129180 3.014 9.713 2.653 1.1511 -0.5273 -0.0699 24202TIP3 H229181 3.024 9.835 2.741 -0.8152 -0.4281 0.0582 24203TIP3 OH229182 3.527 10.715 9.595 0.4131 0.1958 0.1156 24203TIP3 H129183 3.493 10.675 9.675 -0.3750 -0.0709 -0.3364 24203TIP3 H229184 3.460 10.697 9.529 0.5390 1.3603 -0.3516 24204TIP3 OH229185 4.450 9.829 12.043 0.4048 0.0736 -0.3874 24204TIP3 H129186 4.462 9.862 12.132 -0.3285 2.0420 -0.9579 24204TIP3 H229187 4.356 9.812 12.035 0.4611 -0.0715 -0.7868 24205TIP3 OH229188 5.626 5.706 0.673 -0.6296 0.0530 0.1964 24205TIP3 H129189 5.667 5.758 0.604 0.3086 2.0233 2.1246 24205TIP3 H229190 5.666 5.619 0.664 0.2378 0.5585 -1.0780 24206TIP3 OH229191 0.249 1.005 2.308 0.2239 0.7186 -0.3350 24206TIP3 H129192 0.306 1.059 2.255 1.7026 -0.5469 -0.1144 24206TIP3 H229193 0.307 0.937 2.344 -1.2341 -0.0305 0.7070 24207TIP3 OH229194 6.754 9.580 10.095 0.5296 -0.4869 -0.2946 24207TIP3 H129195 6.754 9.488 10.071 -1.9573 0.0449 -2.8709 24207TIP3 H229196 6.687 9.588 10.163 -0.3423 -0.4141 -1.1382 24208TIP3 OH229197 3.053 9.521 4.461 0.4439 0.2565 -0.1707 24208TIP3 H129198 2.988 9.507 4.530 0.2779 0.3454 -0.3103 24208TIP3 H229199 3.018 9.473 4.385 0.3631 0.6076 -0.3545 24209TIP3 OH229200 2.248 2.927 3.595 1.2604 -0.2237 0.6475 24209TIP3 H129201 2.195 2.902 3.519 1.9799 2.6099 -0.9392 24209TIP3 H229202 2.184 2.938 3.666 -0.0516 1.0631 -0.6634 24210TIP3 OH229203 10.340 1.037 1.714 -0.3344 0.0871 0.4802 24210TIP3 H129204 10.271 0.980 1.680 0.7434 -0.1684 -1.4400 24210TIP3 H229205 10.341 1.021 1.809 -2.8130 0.0569 0.5521 24211TIP3 OH229206 1.040 10.096 10.657 -0.0543 0.2619 0.0084 24211TIP3 H129207 1.136 10.101 10.654 -0.0552 1.6076 1.2332 24211TIP3 H229208 1.011 10.172 10.608 -0.3847 2.1356 2.8645 24212TIP3 OH229209 4.413 9.615 12.706 0.0017 -0.9007 0.5364 24212TIP3 H129210 4.415 9.534 12.654 -0.4916 -0.0859 -0.7995 24212TIP3 H229211 4.426 9.685 12.643 -1.6164 0.2013 1.3307 24213TIP3 OH229212 9.515 6.241 12.604 0.0998 -0.2443 0.4871 24213TIP3 H129213 9.509 6.317 12.546 0.8095 0.7935 1.7378 24213TIP3 H229214 9.466 6.266 12.683 0.1162 -1.1966 0.8242 24214TIP3 OH229215 0.503 4.775 0.291 0.3120 0.5301 -0.5096 24214TIP3 H129216 0.494 4.747 0.382 -0.1814 0.4046 -0.5921 24214TIP3 H229217 0.540 4.864 0.297 0.9383 0.2565 -0.2162 24215TIP3 OH229218 7.581 1.062 3.871 -0.0995 -0.4200 0.4245 24215TIP3 H129219 7.493 1.025 3.880 0.1492 -0.9757 0.5970 24215TIP3 H229220 7.568 1.145 3.826 -0.4690 -1.6717 -1.8919 24216TIP3 OH229221 4.052 0.233 9.984 0.1058 -0.3794 0.0873 24216TIP3 H129222 4.118 0.302 9.979 -0.1814 -0.2237 -2.9664 24216TIP3 H229223 4.097 0.160 10.027 1.7710 0.2560 -0.5133 24217TIP3 OH229224 4.570 0.255 9.709 0.1470 0.3870 -0.2635 24217TIP3 H129225 4.601 0.165 9.699 1.0433 0.7755 -1.2137 24217TIP3 H229226 4.616 0.303 9.640 -1.8595 1.1976 -1.0985 24218TIP3 OH229227 9.828 11.612 13.404 -0.2935 -0.0200 0.3242 24218TIP3 H129228 9.773 11.558 13.347 -0.9638 -0.8709 1.6904 24218TIP3 H229229 9.851 11.688 13.351 -0.5754 -0.9308 -1.1708 24219TIP3 OH229230 5.339 9.059 1.915 -0.4503 -0.1761 0.6023 24219TIP3 H129231 5.403 8.989 1.927 -1.3484 -1.0948 0.2675 24219TIP3 H229232 5.334 9.070 1.820 1.0591 1.7029 0.6859 24220TIP3 OH229233 0.629 9.891 4.724 0.1402 -0.0439 0.1259 24220TIP3 H129234 0.689 9.896 4.798 -1.2223 -2.7759 1.5593 24220TIP3 H229235 0.564 9.959 4.741 1.0152 0.7822 0.2547 24221TIP3 OH229236 3.347 0.670 2.357 -0.5375 0.2360 0.0385 24221TIP3 H129237 3.315 0.747 2.404 -0.4778 0.2659 0.0310 24221TIP3 H229238 3.293 0.598 2.388 -0.5474 0.2688 0.0977 24222TIP3 OH229239 4.966 7.749 8.784 -0.4959 0.9053 -0.0596 24222TIP3 H129240 5.026 7.676 8.796 -1.2478 0.4503 1.2007 24222TIP3 H229241 4.898 7.716 8.726 -1.6467 0.0348 1.6856 24223TIP3 OH229242 3.222 1.525 3.072 -0.1309 0.6224 -0.2672 24223TIP3 H129243 3.309 1.494 3.095 -0.1244 1.3482 0.7664 24223TIP3 H229244 3.165 1.448 3.085 0.4162 -0.0099 -1.5064 24224TIP3 OH229245 10.069 10.203 10.802 -0.5513 0.3129 -0.1519 24224TIP3 H129246 10.111 10.260 10.867 0.3754 -0.0032 -0.4538 24224TIP3 H229247 10.026 10.135 10.854 -1.1280 0.9208 0.1838 24225TIP3 OH229248 7.763 7.298 9.696 0.0873 -0.1861 0.7793 24225TIP3 H129249 7.686 7.294 9.751 0.7295 -1.4625 1.6344 24225TIP3 H229250 7.730 7.324 9.609 -1.5360 -2.3334 0.6962 24226TIP3 OH229251 1.653 1.380 13.063 0.8518 -0.1915 -0.1133 24226TIP3 H129252 1.743 1.386 13.033 1.0459 -1.1760 0.2201 24226TIP3 H229253 1.614 1.313 13.007 0.2305 0.4510 -0.4688 24227TIP3 OH229254 3.860 7.105 1.750 0.1719 -0.3588 -0.9920 24227TIP3 H129255 3.904 7.020 1.760 0.4078 -0.3672 -1.9650 24227TIP3 H229256 3.797 7.091 1.679 -0.9489 -0.1542 -0.0734 24228TIP3 OH229257 1.354 10.948 9.859 0.0191 -0.4608 -0.1070 24228TIP3 H129258 1.316 11.026 9.818 -0.5973 -1.5534 -1.7049 24228TIP3 H229259 1.437 10.935 9.814 0.6059 -0.1868 0.8555 24229TIP3 OH229260 5.285 9.253 4.187 0.5119 0.1606 -0.2211 24229TIP3 H129261 5.263 9.322 4.124 1.6904 0.9727 0.2243 24229TIP3 H229262 5.337 9.297 4.254 0.7847 -1.0513 0.3947 24230TIP3 OH229263 7.452 10.846 3.746 -0.3825 -0.1218 0.4894 24230TIP3 H129264 7.535 10.829 3.790 0.9161 1.9737 -1.0055 24230TIP3 H229265 7.421 10.759 3.721 1.1465 -0.9870 1.4144 24231TIP3 OH229266 4.847 9.460 11.502 0.2919 -0.0904 -0.4899 24231TIP3 H129267 4.913 9.393 11.518 0.3777 0.2681 0.8079 24231TIP3 H229268 4.890 9.542 11.524 -0.8022 0.0855 1.1790 24232TIP3 OH229269 4.593 7.179 12.630 0.4891 0.1199 0.3548 24232TIP3 H129270 4.553 7.195 12.715 -1.2539 -0.3306 -0.3500 24232TIP3 H229271 4.669 7.124 12.649 0.6075 0.7162 1.6955 24233TIP3 OH229272 5.469 0.677 13.496 -0.0684 -0.0393 -0.1641 24233TIP3 H129273 5.522 0.754 13.520 0.2976 0.8627 -3.3951 24233TIP3 H229274 5.531 0.604 13.495 0.5757 0.4911 -1.2303 24234TIP3 OH229275 0.067 10.061 2.561 -0.9439 -0.3176 -0.3361 24234TIP3 H129276 0.115 10.092 2.638 -1.3595 -0.5131 0.0091 24234TIP3 H229277 -0.001 10.003 2.597 -1.0419 -0.5380 -0.8627 24235TIP3 OH229278 11.367 4.554 2.063 -0.4381 0.0937 0.0005 24235TIP3 H129279 11.319 4.500 2.126 0.5386 -1.0272 -0.1838 24235TIP3 H229280 11.438 4.498 2.032 0.5475 1.4556 -0.3018 24236TIP3 OH229281 5.885 0.758 10.608 0.4128 -0.0371 0.4896 24236TIP3 H129282 5.898 0.730 10.517 0.2898 0.0464 0.4457 24236TIP3 H229283 5.944 0.833 10.618 -1.3642 1.5529 -0.2750 24237TIP3 OH229284 1.387 11.487 1.178 -0.1580 0.1019 0.0099 24237TIP3 H129285 1.325 11.499 1.107 2.0404 -0.9199 -2.2272 24237TIP3 H229286 1.360 11.550 1.245 -2.4141 0.9834 -1.6250 24238TIP3 OH229287 8.878 10.395 11.585 -0.2820 0.7372 0.0377 24238TIP3 H129288 8.912 10.305 11.589 0.2447 0.8515 -1.5357 24238TIP3 H229289 8.923 10.435 11.512 -2.4259 1.4936 -0.9561 24239TIP3 OH229290 4.282 1.957 1.540 -0.5492 0.2333 -0.0653 24239TIP3 H129291 4.272 1.893 1.469 -0.4865 -0.2371 0.3433 24239TIP3 H229292 4.307 2.038 1.496 4.1992 -1.0834 -0.3744 24240TIP3 OH229293 3.821 9.374 2.386 0.2584 -0.0240 -0.1251 24240TIP3 H129294 3.732 9.342 2.370 0.3534 0.5032 -1.9213 24240TIP3 H229295 3.862 9.375 2.300 1.9548 -0.0700 0.6530 24241TIP3 OH229296 9.661 7.229 12.079 -0.4365 0.2331 0.2089 24241TIP3 H129297 9.755 7.233 12.091 -0.4621 -0.5087 0.6711 24241TIP3 H229298 9.639 7.136 12.086 -1.3443 0.5047 1.2996 24242TIP3 OH229299 8.303 6.581 0.544 0.0001 -0.3643 -0.0119 24242TIP3 H129300 8.225 6.621 0.584 0.3803 -1.9598 2.5427 24242TIP3 H229301 8.370 6.650 0.550 -0.7824 0.5081 -0.8698 24243TIP3 OH229302 0.053 10.658 9.683 0.8024 0.4167 -0.2544 24243TIP3 H129303 -0.041 10.674 9.673 0.8359 -0.4264 -2.7952 24243TIP3 H229304 0.090 10.743 9.708 -0.4527 1.1396 -0.7627 24244TIP3 OH229305 5.347 9.449 1.358 -0.0691 0.3380 -0.3517 24244TIP3 H129306 5.391 9.498 1.289 0.5664 0.2864 -0.0006 24244TIP3 H229307 5.263 9.492 1.370 0.4361 1.2854 -0.1170 24245TIP3 OH229308 1.840 9.272 10.332 -0.4959 0.3050 -0.0165 24245TIP3 H129309 1.804 9.320 10.406 0.3302 0.1512 0.4997 24245TIP3 H229310 1.920 9.321 10.309 0.4782 -0.9229 0.6547 24246TIP3 OH229311 5.597 5.400 10.758 0.1378 0.2150 0.0550 24246TIP3 H129312 5.509 5.413 10.793 0.0500 0.2454 -0.1708 24246TIP3 H229313 5.655 5.410 10.833 -0.1833 -2.1882 0.7140 24247TIP3 OH229314 4.572 1.195 12.310 -0.3289 -0.4444 0.4222 24247TIP3 H129315 4.594 1.162 12.223 0.7194 -3.3780 1.6622 24247TIP3 H229316 4.553 1.288 12.296 -0.0874 -0.7468 -2.8744 24248TIP3 OH229317 3.359 0.230 1.304 -0.3008 -0.0052 -0.3776 24248TIP3 H129318 3.345 0.227 1.399 -0.6656 -1.0923 -0.4425 24248TIP3 H229319 3.454 0.229 1.294 -0.2362 1.4036 -0.0102 24249TIP3 OH229320 7.207 6.693 1.948 -0.1191 -0.2026 0.1750 24249TIP3 H129321 7.277 6.663 1.890 0.5669 1.0541 0.3092 24249TIP3 H229322 7.174 6.614 1.990 -0.3645 -1.0992 -1.6279 24250TIP3 OH229323 4.781 7.922 10.346 -0.0479 -0.3668 -0.1457 24250TIP3 H129324 4.788 8.017 10.343 -1.0187 -0.2212 1.3723 24250TIP3 H229325 4.858 7.894 10.396 0.8543 -0.5194 -1.5356 24251TIP3 OH229326 6.570 8.507 4.335 -0.1666 -0.1081 -0.2224 24251TIP3 H129327 6.616 8.590 4.348 -1.0319 0.5404 -1.1574 24251TIP3 H229328 6.528 8.516 4.250 -1.6747 -0.8380 0.4033 24252TIP3 OH229329 10.411 7.380 11.423 -0.0651 -0.3078 -0.0278 24252TIP3 H129330 10.484 7.327 11.455 0.8353 0.6881 -0.3271 24252TIP3 H229331 10.342 7.369 11.488 0.5344 -0.8906 0.5227 24253TIP3 OH229332 2.552 9.806 4.021 0.6909 0.8662 -0.2575 24253TIP3 H129333 2.564 9.874 4.088 -1.2725 -0.1132 1.1835 24253TIP3 H229334 2.566 9.852 3.938 -0.9554 3.2084 0.6410 24254TIP3 OH229335 4.558 11.613 5.344 -0.0872 0.1998 0.1071 24254TIP3 H129336 4.474 11.602 5.299 -0.0956 0.0657 0.1537 24254TIP3 H229337 4.579 11.526 5.376 0.6880 -0.0456 -0.9842 24255TIP3 OH229338 9.887 7.082 0.178 0.2109 0.0801 -0.0721 24255TIP3 H129339 9.907 7.171 0.206 0.2078 -0.3035 1.1981 24255TIP3 H229340 9.908 7.081 0.084 -1.3979 1.8871 -0.5092 24256TIP3 OH229341 2.031 6.558 3.494 -0.1092 -0.0134 0.6903 24256TIP3 H129342 2.113 6.512 3.475 -2.0958 -3.2926 -0.6769 24256TIP3 H229343 2.005 6.526 3.580 0.9293 2.5881 2.0724 24257TIP3 OH229344 2.273 8.144 4.251 0.2849 0.0743 0.3063 24257TIP3 H129345 2.240 8.210 4.312 -0.7896 -0.8860 0.8101 24257TIP3 H229346 2.281 8.064 4.305 -1.1857 -0.9372 -0.8902 24258TIP3 OH229347 6.394 11.190 13.402 -0.2195 -0.2917 -0.1974 24258TIP3 H129348 6.334 11.262 13.380 -0.5516 -0.6439 -0.4706 24258TIP3 H229349 6.427 11.212 13.489 -0.0030 0.3968 -0.4455 24259TIP3 OH229350 2.189 0.153 3.309 0.4710 -0.7779 0.1049 24259TIP3 H129351 2.284 0.168 3.309 0.5074 -0.8036 -1.9089 24259TIP3 H229352 2.167 0.146 3.402 2.1924 0.7691 0.7058 24260TIP3 OH229353 1.932 2.737 13.321 -0.4437 0.0277 0.2498 24260TIP3 H129354 1.869 2.667 13.340 -0.5847 0.4267 1.3183 24260TIP3 H229355 1.897 2.781 13.244 -0.4457 -0.9597 -0.3358 24261TIP3 OH229356 6.894 1.937 10.357 -0.2881 -0.4938 0.1220 24261TIP3 H129357 6.955 1.864 10.344 -0.4840 -0.6763 0.2280 24261TIP3 H229358 6.864 1.928 10.447 -0.4221 -0.3630 0.0906 24262TIP3 OH229359 5.809 7.983 10.410 0.3003 0.0980 -0.0096 24262TIP3 H129360 5.854 8.065 10.387 -2.0979 1.0635 -1.6860 24262TIP3 H229361 5.788 7.943 10.326 -1.3848 -0.5958 0.6945 24263TIP3 OH229362 2.893 9.995 10.443 -0.4311 -0.3184 0.6248 24263TIP3 H129363 2.890 9.909 10.485 -1.7090 -0.0287 1.1839 24263TIP3 H229364 2.824 10.045 10.487 1.3416 1.5218 1.4485 24264TIP3 OH229365 10.866 0.848 1.585 -0.7410 0.4354 -0.6831 24264TIP3 H129366 10.864 0.907 1.661 3.0505 -2.4397 2.0319 24264TIP3 H229367 10.825 0.767 1.617 -2.0685 0.1493 -2.9152 24265TIP3 OH229368 5.391 7.026 9.424 -0.3623 0.0079 0.2745 24265TIP3 H129369 5.437 7.106 9.449 -2.6362 1.1776 1.0008 24265TIP3 H229370 5.323 7.055 9.363 -0.7221 -1.4905 -0.0857 24266TIP3 OH229371 9.354 3.037 12.061 0.8585 0.1550 -0.0849 24266TIP3 H129372 9.265 3.054 12.030 0.8279 0.5604 0.2189 24266TIP3 H229373 9.349 2.950 12.102 1.1286 -0.8402 -2.0546 24267TIP3 OH229374 2.825 5.144 4.444 -0.2978 0.5364 0.0445 24267TIP3 H129375 2.827 5.236 4.468 -1.2144 0.1543 1.6807 24267TIP3 H229376 2.738 5.130 4.407 0.2577 0.5672 -1.3520 24268TIP3 OH229377 5.748 1.860 11.685 -0.1682 0.6951 -0.0859 24268TIP3 H129378 5.680 1.925 11.669 -0.1867 1.7608 3.5063 24268TIP3 H229379 5.766 1.823 11.598 -1.3186 4.2730 -2.0927 24269TIP3 OH229380 8.415 9.404 1.309 -0.0496 -0.3570 0.1035 24269TIP3 H129381 8.500 9.362 1.321 -0.1162 -1.0176 -1.4634 24269TIP3 H229382 8.431 9.473 1.245 -0.7851 -0.8673 -0.6511 24270TIP3 OH229383 3.788 0.118 4.319 0.5643 -0.0043 0.1461 24270TIP3 H129384 3.707 0.066 4.314 1.3193 -1.1245 -1.4952 24270TIP3 H229385 3.858 0.056 4.300 1.6743 1.2745 -0.1376 24271TIP3 OH229386 9.714 1.730 4.188 0.3567 0.3917 0.8486 24271TIP3 H129387 9.620 1.719 4.203 -0.2601 1.8227 -1.4468 24271TIP3 H229388 9.753 1.651 4.225 -1.8490 -0.7503 0.9420 24272TIP3 OH229389 7.102 10.141 4.959 -0.4227 -0.3347 -0.4323 24272TIP3 H129390 7.020 10.129 5.005 -0.7753 0.7824 -0.7334 24272TIP3 H229391 7.158 10.189 5.020 -0.6110 0.4354 -0.8512 24273TIP3 OH229392 5.297 9.955 3.223 0.3533 -0.2423 0.4708 24273TIP3 H129393 5.299 10.051 3.222 -0.3665 -0.2209 0.0202 24273TIP3 H229394 5.308 9.930 3.131 0.4365 -0.5963 0.5728 24274TIP3 OH229395 8.394 3.368 9.532 0.4632 0.2422 -0.0728 24274TIP3 H129396 8.443 3.450 9.533 -2.0650 1.8901 -1.2466 24274TIP3 H229397 8.387 3.344 9.440 -0.0311 -0.5253 0.1470 24275TIP3 OH229398 4.596 2.625 2.690 0.1689 0.2754 0.0273 24275TIP3 H129399 4.664 2.561 2.711 -0.9913 -1.0282 -0.0631 24275TIP3 H229400 4.565 2.599 2.604 -1.6625 -0.2975 0.8037 24276TIP3 OH229401 6.832 3.312 2.905 -0.3333 0.5626 0.0746 24276TIP3 H129402 6.817 3.274 2.991 0.0052 -1.9737 -0.9001 24276TIP3 H229403 6.916 3.357 2.913 1.0924 -1.9552 0.4566 24277TIP3 OH229404 2.372 1.668 5.317 0.2552 0.0757 -1.0684 24277TIP3 H129405 2.434 1.720 5.265 3.1813 -0.4537 1.5926 24277TIP3 H229406 2.409 1.667 5.405 -1.8814 -3.0525 -0.0217 24278TIP3 OH229407 2.201 1.038 0.183 -0.6044 0.2551 -0.1771 24278TIP3 H129408 2.134 1.043 0.115 1.8470 0.6857 -2.7620 24278TIP3 H229409 2.257 1.114 0.167 2.1233 -1.6038 -0.0524 24279TIP3 OH229410 10.409 11.564 2.282 -0.1842 -0.1394 0.6882 24279TIP3 H129411 10.376 11.477 2.307 -1.3203 -0.1756 -0.8185 24279TIP3 H229412 10.483 11.545 2.224 -1.6617 -0.2120 -1.2976 24280TIP3 OH229413 8.283 9.818 12.566 0.1109 0.0002 -0.0591 24280TIP3 H129414 8.341 9.852 12.634 1.0840 -0.8486 -0.4387 24280TIP3 H229415 8.340 9.765 12.510 -0.5727 0.9905 -1.7869 24281TIP3 OH229416 0.589 8.995 3.947 0.5793 -0.4620 0.2182 24281TIP3 H129417 0.661 8.933 3.958 -0.6611 -1.8593 0.7959 24281TIP3 H229418 0.564 9.019 4.036 -0.8635 -1.4778 0.1283 24282TIP3 OH229419 2.584 3.650 10.538 -0.3559 0.0098 -0.6485 24282TIP3 H129420 2.518 3.684 10.477 -1.7947 1.9100 1.7999 24282TIP3 H229421 2.547 3.665 10.625 2.3864 -0.8864 0.7913 24283TIP3 OH229422 3.022 2.372 3.346 0.1504 -0.1924 0.8756 24283TIP3 H129423 2.973 2.386 3.427 -1.1234 -0.4998 0.1887 24283TIP3 H229424 2.956 2.342 3.283 1.1996 -0.4333 -0.1426 24284TIP3 OH229425 10.860 9.141 12.794 0.1387 0.0197 0.4860 24284TIP3 H129426 10.803 9.176 12.726 -1.6212 -1.0078 1.3550 24284TIP3 H229427 10.863 9.210 12.861 -2.1754 -0.8207 1.5566 24285TIP3 OH229428 11.524 6.041 2.567 0.4830 0.4561 0.6884 24285TIP3 H129429 11.455 6.097 2.601 0.4579 0.7383 0.1826 24285TIP3 H229430 11.592 6.102 2.537 0.2170 0.2469 -0.3798 24286TIP3 OH229431 2.991 3.668 1.495 -0.7302 -0.0734 0.0491 24286TIP3 H129432 2.907 3.623 1.496 -0.4513 -0.6393 -0.8921 24286TIP3 H229433 2.970 3.760 1.515 -1.6045 -0.1557 -0.4867 24287TIP3 OH229434 2.517 3.488 1.383 0.0123 0.5769 -0.4449 24287TIP3 H129435 2.498 3.395 1.374 -0.6575 0.1725 3.5167 24287TIP3 H229436 2.605 3.499 1.347 -0.5393 -1.1528 -2.5264 24288TIP3 OH229437 5.016 8.835 13.038 -0.0462 -0.0434 0.0064 24288TIP3 H129438 4.987 8.827 13.129 -1.3544 -2.7051 -0.5449 24288TIP3 H229439 5.105 8.799 13.038 -0.5782 -1.4338 0.0438 24289TIP3 OH229440 4.697 5.343 9.546 0.1933 0.3341 -0.2380 24289TIP3 H129441 4.629 5.294 9.592 0.8139 0.3649 0.7460 24289TIP3 H229442 4.727 5.409 9.609 2.2189 -0.6868 -0.0353 24290TIP3 OH229443 2.597 5.526 13.264 -0.6332 -0.6702 -0.2491 24290TIP3 H129444 2.648 5.538 13.183 -0.8090 -2.3197 -0.6567 24290TIP3 H229445 2.647 5.574 13.330 -1.0619 1.6427 -1.4987 24291TIP3 OH229446 8.635 10.311 2.162 -0.0304 0.3917 0.3089 24291TIP3 H129447 8.539 10.312 2.165 -0.0409 3.1206 1.6601 24291TIP3 H229448 8.655 10.276 2.075 -2.1907 -1.0265 0.2887 24292TIP3 OH229449 6.238 7.031 12.872 -0.2297 -0.1909 -0.1613 24292TIP3 H129450 6.223 6.938 12.890 2.5869 -0.7083 0.0529 24292TIP3 H229451 6.250 7.035 12.777 0.1957 -0.1632 -0.1091 24293TIP3 OH229452 2.403 3.214 4.210 -0.5839 -0.3696 1.1319 24293TIP3 H129453 2.437 3.148 4.150 -0.5156 -0.0677 0.8412 24293TIP3 H229454 2.340 3.264 4.158 0.4002 0.7022 0.9473 24294TIP3 OH229455 1.769 2.099 1.826 -0.3409 -0.3510 -0.1890 24294TIP3 H129456 1.793 2.187 1.798 -0.8284 -0.0925 0.1978 24294TIP3 H229457 1.831 2.080 1.897 -1.2343 0.3058 0.7881 24295TIP3 OH229458 0.041 7.904 12.700 0.0363 0.2938 0.2298 24295TIP3 H129459 0.120 7.952 12.725 0.0528 0.2489 0.2637 24295TIP3 H229460 0.032 7.921 12.606 1.4314 -1.6061 -0.3124 24296TIP3 OH229461 2.410 4.028 5.033 -0.3146 -0.0875 0.4232 24296TIP3 H129462 2.492 4.044 5.080 -0.2579 -0.7860 0.5761 24296TIP3 H229463 2.354 4.102 5.057 0.6779 1.0743 -0.6698 24297TIP3 OH229464 3.204 11.232 3.870 -0.3895 -0.5544 -0.1367 24297TIP3 H129465 3.211 11.285 3.791 -2.5582 -1.8191 -1.2544 24297TIP3 H229466 3.287 11.186 3.876 1.5770 2.7515 0.8490 24298TIP3 OH229467 0.492 11.162 0.147 -0.0575 -0.1902 0.1231 24298TIP3 H129468 0.505 11.213 0.067 1.8861 -0.7661 0.0214 24298TIP3 H229469 0.580 11.133 0.172 -0.6701 -0.4184 2.2221 24299TIP3 OH229470 11.122 11.207 4.565 -0.1508 -0.7160 0.0296 24299TIP3 H129471 11.184 11.248 4.505 -2.1678 1.6792 -0.5247 24299TIP3 H229472 11.148 11.114 4.565 2.2459 -0.1487 -1.5698 24300TIP3 OH229473 1.080 5.422 3.207 0.4640 -0.2243 -0.1376 24300TIP3 H129474 1.114 5.338 3.175 1.3657 -0.1091 0.4882 24300TIP3 H229475 1.029 5.399 3.285 -0.0725 -0.2805 -0.4942 24301TIP3 OH229476 3.115 3.673 8.737 -0.5132 -0.4425 -0.6497 24301TIP3 H129477 3.202 3.699 8.767 -0.0302 -0.3556 -2.0376 24301TIP3 H229478 3.076 3.754 8.702 -1.3297 -0.3917 0.3259 24302TIP3 OH229479 11.240 6.801 3.353 -0.0969 -0.2205 -0.0790 24302TIP3 H129480 11.313 6.806 3.291 1.0910 4.1036 1.3065 24302TIP3 H229481 11.281 6.778 3.436 -0.6612 -0.0952 0.2396 24303TIP3 OH229482 4.599 1.549 11.730 0.2188 0.1968 0.2001 24303TIP3 H129483 4.519 1.496 11.733 -0.6811 1.4945 -0.1414 24303TIP3 H229484 4.667 1.488 11.702 -1.2251 -0.2925 -2.6174 24304TIP3 OH229485 7.663 4.304 0.080 -0.3320 -0.2380 0.2201 24304TIP3 H129486 7.722 4.230 0.096 -2.1137 -2.2841 -1.8085 24304TIP3 H229487 7.601 4.301 0.153 1.2063 1.1327 1.6729 24305TIP3 OH229488 0.384 0.484 4.769 0.4793 -0.9051 0.1791 24305TIP3 H129489 0.469 0.524 4.750 -0.5395 1.5720 0.4105 24305TIP3 H229490 0.399 0.390 4.761 2.7916 -0.4723 -1.5647 24306TIP3 OH229491 1.168 9.073 3.783 -0.1766 -0.0090 -0.3909 24306TIP3 H129492 1.076 9.085 3.808 -0.0011 -1.6098 1.2081 24306TIP3 H229493 1.166 9.000 3.721 0.2315 -2.1290 1.9471 24307TIP3 OH229494 9.223 6.968 12.523 0.2628 0.1751 -0.1193 24307TIP3 H129495 9.142 7.002 12.486 0.6156 0.0582 -1.0364 24307TIP3 H229496 9.209 6.873 12.528 0.1865 0.1991 0.1201 24308TIP3 OH229497 1.684 10.517 12.769 0.1476 -0.3753 0.3087 24308TIP3 H129498 1.722 10.557 12.847 1.0321 -1.2744 0.3708 24308TIP3 H229499 1.591 10.506 12.789 0.3015 -0.2760 1.0973 24309TIP3 OH229500 3.485 0.916 2.245 0.7442 0.0341 0.4286 24309TIP3 H129501 3.446 0.829 2.257 -0.6910 0.3486 -1.4334 24309TIP3 H229502 3.409 0.975 2.240 1.6158 1.1299 -0.1959 24310TIP3 OH229503 6.386 2.170 11.168 -0.1757 -0.0275 0.5228 24310TIP3 H129504 6.347 2.255 11.150 0.3844 0.0826 -0.2060 24310TIP3 H229505 6.469 2.171 11.121 -0.9729 -1.6587 -1.0428 24311TIP3 OH229506 10.677 10.529 9.770 -0.2502 -0.0671 0.5459 24311TIP3 H129507 10.607 10.516 9.834 -0.3089 -1.0715 0.2958 24311TIP3 H229508 10.720 10.610 9.798 -0.1181 -0.6076 2.0096 24312TIP3 OH229509 5.635 0.448 13.195 -0.2370 -0.2766 0.1155 24312TIP3 H129510 5.658 0.359 13.169 -2.3433 -1.3098 1.4816 24312TIP3 H229511 5.571 0.477 13.131 0.8162 0.5044 -0.6215 24313TIP3 OH229512 9.687 2.422 3.162 -0.4797 -0.0826 0.0126 24313TIP3 H129513 9.718 2.513 3.166 -1.4508 0.3338 -1.1736 24313TIP3 H229514 9.735 2.384 3.089 -0.0236 -0.5617 0.5533 24314TIP3 OH229515 6.519 3.262 2.979 0.5737 -0.0773 -0.2184 24314TIP3 H129516 6.574 3.192 3.014 0.2507 -0.3939 -0.3287 24314TIP3 H229517 6.523 3.250 2.884 -1.7378 -1.7696 -0.2028 24315TIP3 OH229518 5.549 4.677 10.179 -0.2982 0.1821 0.6710 24315TIP3 H129519 5.468 4.641 10.141 -1.2075 1.2686 1.4844 24315TIP3 H229520 5.611 4.678 10.107 -1.0130 -0.7049 0.0211 24316TIP3 OH229521 1.972 0.458 12.801 -0.2494 -0.1833 -0.0743 24316TIP3 H129522 1.938 0.384 12.852 0.3318 0.5035 1.3671 24316TIP3 H229523 2.060 0.473 12.836 -0.5721 1.5610 0.0964 24317TIP3 OH229524 10.549 10.323 3.608 0.2587 0.4388 -0.5011 24317TIP3 H129525 10.503 10.399 3.573 -1.2016 0.1229 0.6117 24317TIP3 H229526 10.480 10.256 3.617 0.9618 -0.1183 1.0626 24318TIP3 OH229527 9.259 1.513 13.340 0.2378 -0.3455 -0.3392 24318TIP3 H129528 9.309 1.489 13.418 -0.8132 -2.4042 -0.2158 24318TIP3 H229529 9.325 1.539 13.276 1.1241 1.4849 1.2153 24319TIP3 OH229530 7.073 11.346 11.047 0.4194 0.0746 0.0588 24319TIP3 H129531 7.015 11.285 11.003 0.1569 0.8156 -0.6418 24319TIP3 H229532 7.039 11.351 11.137 -0.6895 0.5884 -0.3676 24320TIP3 OH229533 5.193 0.983 0.946 0.0566 0.2025 0.2030 24320TIP3 H129534 5.263 1.015 1.003 -0.7094 1.7423 0.3189 24320TIP3 H229535 5.221 1.008 0.858 -0.0603 0.2684 0.1850 24321TIP3 OH229536 5.724 9.039 11.920 0.1655 -0.2477 0.1473 24321TIP3 H129537 5.636 9.066 11.945 0.0666 -0.8318 0.4459 24321TIP3 H229538 5.752 9.103 11.855 0.2496 1.0337 1.4052 24322TIP3 OH229539 7.789 8.629 2.376 0.3333 0.1581 0.0192 24322TIP3 H129540 7.737 8.697 2.334 1.2588 1.9843 1.6606 24322TIP3 H229541 7.784 8.649 2.469 0.7067 -2.0135 0.5655 24323TIP3 OH229542 5.736 7.009 3.670 0.2894 -0.1302 0.4516 24323TIP3 H129543 5.683 7.062 3.610 -0.4926 0.7305 1.8708 24323TIP3 H229544 5.759 6.932 3.618 -1.2758 0.0747 -0.6314 24324TIP3 OH229545 8.573 1.895 3.226 -0.0970 0.5360 -0.3320 24324TIP3 H129546 8.511 1.959 3.259 0.3592 1.5979 -1.4679 24324TIP3 H229547 8.648 1.946 3.195 -0.2636 -0.3947 -2.4743 24325TIP3 OH229548 4.013 0.070 11.743 -0.0937 -0.2302 0.0995 24325TIP3 H129549 4.026 -0.024 11.756 -1.7345 -0.4979 0.0464 24325TIP3 H229550 3.925 0.087 11.777 -0.1167 1.1518 -0.5839 24326TIP3 OH229551 9.435 8.258 10.179 0.3641 0.3804 -0.4808 24326TIP3 H129552 9.401 8.270 10.267 0.2465 1.1742 -0.6281 24326TIP3 H229553 9.523 8.223 10.192 -0.2577 -1.0998 -0.0914 24327TIP3 OH229554 10.817 8.797 1.556 -0.8067 0.2271 -0.2222 24327TIP3 H129555 10.813 8.804 1.460 -0.3587 -0.6726 -0.3157 24327TIP3 H229556 10.896 8.745 1.573 -0.6891 0.6691 0.6572 24328TIP3 OH229557 8.514 3.251 4.254 -0.3266 0.5038 -0.1118 24328TIP3 H129558 8.545 3.322 4.309 0.0709 -0.5180 1.0385 24328TIP3 H229559 8.472 3.190 4.315 1.7973 -1.5911 -0.6216 24329TIP3 OH229560 9.400 9.948 9.075 0.6283 -0.0702 -1.1415 24329TIP3 H129561 9.322 10.003 9.061 0.7502 0.3967 -0.1138 24329TIP3 H229562 9.432 9.929 8.987 -0.0709 0.5760 -1.5501 24330TIP3 OH229563 1.097 0.032 9.725 -0.2421 -0.1716 -0.1375 24330TIP3 H129564 1.026 0.031 9.790 0.3215 -0.2303 0.4903 24330TIP3 H229565 1.137 -0.054 9.733 1.9087 0.8886 1.8035 24331TIP3 OH229566 2.242 3.975 13.158 -0.0305 0.1264 -0.0960 24331TIP3 H129567 2.303 4.023 13.214 -0.1014 -1.4231 1.3813 24331TIP3 H229568 2.155 3.998 13.190 -0.0847 -0.4419 0.1870 24332TIP3 OH229569 0.049 8.117 1.144 -0.0242 0.2447 0.0970 24332TIP3 H129570 -0.015 8.180 1.109 1.2537 1.3580 -0.2988 24332TIP3 H229571 0.104 8.095 1.069 0.1419 -0.6078 0.4645 24333TIP3 OH229572 10.505 11.333 4.101 0.5153 0.0756 0.2600 24333TIP3 H129573 10.466 11.417 4.124 2.7347 1.2440 0.0322 24333TIP3 H229574 10.507 11.284 4.183 -0.1741 0.4987 0.5376 24334TIP3 OH229575 10.303 9.120 9.985 0.4906 -0.6516 0.2816 24334TIP3 H129576 10.353 9.168 10.051 2.4552 -0.3568 -1.3128 24334TIP3 H229577 10.369 9.093 9.921 -1.3099 -0.9899 -1.5216 24335TIP3 OH229578 6.052 4.077 1.563 0.2877 0.2708 0.5459 24335TIP3 H129579 5.971 4.062 1.514 1.1136 0.7072 -1.0136 24335TIP3 H229580 6.051 4.010 1.632 -0.5726 -0.8558 -0.5080 24336TIP3 OH229581 4.742 0.333 1.865 0.1840 -0.6379 -0.3922 24336TIP3 H129582 4.683 0.257 1.861 -0.7779 -0.0167 1.2308 24336TIP3 H229583 4.715 0.380 1.943 1.8971 0.4825 -0.4311 24337TIP3 OH229584 7.366 11.397 4.660 0.1553 -0.0462 -0.2070 24337TIP3 H129585 7.366 11.463 4.590 2.6024 1.2472 0.8742 24337TIP3 H229586 7.451 11.354 4.652 0.8468 0.6982 2.4044 24338TIP3 OH229587 8.533 2.881 9.585 -0.3510 -0.7656 0.1261 24338TIP3 H129588 8.580 2.846 9.661 0.5346 -0.6747 -0.3775 24338TIP3 H229589 8.449 2.835 9.587 0.7830 -3.0082 -0.5477 24339TIP3 OH229590 3.869 10.603 1.821 -0.3820 0.4427 0.2021 24339TIP3 H129591 3.816 10.632 1.895 1.1160 1.2883 0.9903 24339TIP3 H229592 3.864 10.675 1.758 -1.2564 -0.0656 -0.3242 24340TIP3 OH229593 5.197 0.338 9.618 0.6466 0.8684 -0.4872 24340TIP3 H129594 5.135 0.341 9.691 -0.4393 1.7504 -1.4004 24340TIP3 H229595 5.153 0.385 9.548 1.1399 -0.9567 -2.1174 24341TIP3 OH229596 9.997 10.049 8.790 0.4403 -0.3386 0.0805 24341TIP3 H129597 9.988 9.985 8.719 -0.3126 0.2518 -0.3636 24341TIP3 H229598 10.021 10.130 8.746 0.6217 -0.1194 0.5735 24342TIP3 OH229599 9.009 10.726 4.755 -0.0366 -0.1441 0.2257 24342TIP3 H129600 8.968 10.651 4.798 1.0693 -1.3572 -0.7959 24342TIP3 H229601 9.073 10.758 4.819 -1.1896 0.5986 1.0662 24343TIP3 OH229602 5.105 11.248 10.932 0.1447 0.1590 -0.2099 24343TIP3 H129603 5.061 11.305 10.994 1.8160 2.0163 -0.6243 24343TIP3 H229604 5.153 11.185 10.986 2.9853 2.8027 0.5836 24344TIP3 OH229605 9.608 3.008 0.251 -0.1311 0.0050 -0.3182 24344TIP3 H129606 9.666 2.959 0.310 0.0986 0.3904 -0.2204 24344TIP3 H229607 9.524 3.011 0.297 0.0476 0.3048 -0.0038 24345TIP3 OH229608 2.795 6.293 2.445 0.0571 -0.5678 -0.1821 24345TIP3 H129609 2.825 6.221 2.500 -1.8059 -1.9434 -0.8754 24345TIP3 H229610 2.740 6.347 2.501 1.1599 0.1496 0.2403 24346TIP3 OH229611 3.385 8.844 10.059 0.0043 0.3879 0.1946 24346TIP3 H129612 3.379 8.902 9.984 -2.7559 1.1658 0.9050 24346TIP3 H229613 3.470 8.864 10.098 1.7106 -0.3178 -2.8050 24347TIP3 OH229614 4.284 1.531 1.785 -0.5335 0.1108 0.3275 24347TIP3 H129615 4.342 1.474 1.734 0.4730 1.5362 -0.1702 24347TIP3 H229616 4.227 1.470 1.832 1.5741 -1.4012 1.0954 24348TIP3 OH229617 8.993 5.722 9.793 -0.2394 0.5180 -0.5247 24348TIP3 H129618 8.905 5.696 9.768 0.0144 -0.9348 0.0196 24348TIP3 H229619 8.998 5.706 9.887 1.2572 -1.4768 -0.8791 24349TIP3 OH229620 0.588 0.715 2.716 -0.4943 -0.5863 0.5485 24349TIP3 H129621 0.617 0.700 2.625 0.0642 -0.3850 0.6853 24349TIP3 H229622 0.495 0.734 2.708 -0.2980 0.2097 -0.0821 24350TIP3 OH229623 9.106 4.426 8.438 0.2925 -0.3522 -0.3902 24350TIP3 H129624 9.014 4.454 8.435 0.3474 -0.1369 -0.1288 24350TIP3 H229625 9.135 4.429 8.347 0.3835 0.7377 -0.3395 24351TIP3 OH229626 3.743 7.980 2.302 -0.0242 0.6873 -0.1138 24351TIP3 H129627 3.691 7.900 2.310 1.2719 -0.0563 1.4551 24351TIP3 H229628 3.832 7.948 2.283 0.4025 1.7857 -0.0087 24352TIP3 OH229629 11.144 10.994 9.828 -0.1877 0.2156 -0.0153 24352TIP3 H129630 11.148 11.034 9.741 -1.4927 1.3521 0.3997 24352TIP3 H229631 11.100 11.060 9.882 1.3588 -0.0914 1.7358 24353TIP3 OH229632 4.307 5.642 12.749 0.2547 -0.4087 -0.6216 24353TIP3 H129633 4.364 5.566 12.763 -1.3566 -1.5394 -0.0074 24353TIP3 H229634 4.221 5.605 12.729 -0.5148 1.2608 -0.5796 24354TIP3 OH229635 2.280 9.650 0.856 0.0626 -0.1810 0.4499 24354TIP3 H129636 2.371 9.669 0.834 0.6415 -2.4470 0.6610 24354TIP3 H229637 2.259 9.713 0.926 1.3904 0.4718 0.2995 24355TIP3 OH229638 6.264 2.444 1.529 0.0729 -0.0861 0.7021 24355TIP3 H129639 6.216 2.525 1.546 -0.3801 -0.1114 -0.3749 24355TIP3 H229640 6.217 2.403 1.457 0.7401 -0.9451 0.7394 24356TIP3 OH229641 3.426 8.564 9.652 0.2892 -0.2541 -0.0953 24356TIP3 H129642 3.340 8.606 9.651 0.4840 0.1435 -0.8593 24356TIP3 H229643 3.438 8.536 9.743 -0.0033 1.0393 0.3671 24357TIP3 OH229644 5.762 4.062 12.029 0.5256 0.3450 -0.5318 24357TIP3 H129645 5.841 4.087 12.078 1.5172 -1.9600 -0.8242 24357TIP3 H229646 5.795 4.029 11.946 -0.5883 -2.0142 -0.1085 24358TIP3 OH229647 10.503 10.415 9.523 0.2325 -0.1293 0.2934 24358TIP3 H129648 10.544 10.472 9.588 0.7779 -0.9955 0.7274 24358TIP3 H229649 10.489 10.332 9.569 -0.8471 -0.2605 -0.2255 24359TIP3 OH229650 4.254 4.385 13.486 0.3246 0.2395 0.1053 24359TIP3 H129651 4.314 4.448 13.525 -1.4292 0.4491 2.7207 24359TIP3 H229652 4.210 4.344 13.561 -1.7333 -0.9293 -1.6267 24360TIP3 OH229653 4.893 8.381 9.899 0.2350 -0.7465 0.5274 24360TIP3 H129654 4.885 8.363 9.992 0.5023 -2.1638 0.3038 24360TIP3 H229655 4.876 8.475 9.891 -1.1300 -0.8483 1.8220 24361TIP3 OH229656 9.024 6.878 9.437 -0.0391 -0.3129 -0.1853 24361TIP3 H129657 9.041 6.964 9.477 1.3212 0.2247 -1.8145 24361TIP3 H229658 9.094 6.822 9.471 -0.9636 -0.8305 0.9255 24362TIP3 OH229659 5.747 9.262 13.052 0.1287 -0.1500 -0.3922 24362TIP3 H129660 5.716 9.274 12.962 1.2007 1.9599 -0.5457 24362TIP3 H229661 5.842 9.254 13.044 0.3511 1.1507 0.5999 24363TIP3 OH229662 2.532 6.615 5.446 -0.0960 0.1394 -0.2105 24363TIP3 H129663 2.538 6.520 5.436 -0.9179 0.1838 -1.2114 24363TIP3 H229664 2.549 6.649 5.358 0.0011 0.9139 0.1028 24364TIP3 OH229665 7.146 0.729 3.260 0.4592 -0.0475 -0.2119 24364TIP3 H129666 7.185 0.644 3.282 1.9839 0.8541 0.7385 24364TIP3 H229667 7.057 0.724 3.294 0.5393 -1.2611 -0.1423 24365TIP3 OH229668 9.179 4.600 11.654 0.2553 -0.0780 -0.1213 24365TIP3 H129669 9.242 4.664 11.687 1.1942 -0.4004 -1.2240 24365TIP3 H229670 9.152 4.551 11.732 1.6065 -0.1308 0.3535 24366TIP3 OH229671 0.845 8.372 0.147 -0.0392 0.2308 -0.4716 24366TIP3 H129672 0.893 8.306 0.197 1.2691 0.8011 -0.9339 24366TIP3 H229673 0.899 8.451 0.153 -1.8193 1.4317 0.4838 24367TIP3 OH229674 7.354 11.622 10.727 -0.2023 0.0263 0.2679 24367TIP3 H129675 7.286 11.585 10.670 -1.2948 0.6685 1.1172 24367TIP3 H229676 7.412 11.548 10.746 0.6502 -0.0599 -2.2562 24368TIP3 OH229677 2.747 7.172 11.895 -0.1177 0.2886 -0.2847 24368TIP3 H129678 2.781 7.260 11.883 1.6957 0.1482 2.8070 24368TIP3 H229679 2.825 7.119 11.914 -1.2936 -1.7423 -0.8082 24369TIP3 OH229680 7.070 7.139 1.778 0.5126 0.2184 -0.2656 24369TIP3 H129681 6.976 7.120 1.770 0.2986 1.0829 0.1021 24369TIP3 H229682 7.086 7.144 1.872 -0.0785 4.5717 -0.1656 24370TIP3 OH229683 1.088 0.813 10.708 0.3237 -0.0012 0.3376 24370TIP3 H129684 1.073 0.729 10.665 0.7848 0.9154 -1.7492 24370TIP3 H229685 1.164 0.797 10.764 -1.5511 -1.7846 2.6218 24371TIP3 OH229686 0.650 10.195 13.383 0.2942 -0.0640 -0.4030 24371TIP3 H129687 0.634 10.275 13.433 -2.5002 -2.1670 2.5297 24371TIP3 H229688 0.712 10.145 13.437 -1.0062 -1.4208 -0.0817 24372TIP3 OH229689 9.476 8.152 2.845 0.4512 -0.5960 -0.5168 24372TIP3 H129690 9.408 8.209 2.880 0.8128 -0.1630 -0.5161 24372TIP3 H229691 9.434 8.066 2.840 0.4200 -0.7183 1.1163 24373TIP3 OH229692 9.213 1.417 3.104 0.0931 0.5522 0.2293 24373TIP3 H129693 9.285 1.439 3.046 -0.6256 -0.8106 -1.2698 24373TIP3 H229694 9.255 1.388 3.185 1.3876 -2.0037 -1.2242 24374TIP3 OH229695 3.023 7.535 0.275 0.2031 0.9340 -0.4352 24374TIP3 H129696 3.026 7.620 0.231 1.2435 -0.0919 -2.5161 24374TIP3 H229697 2.934 7.528 0.308 0.1475 2.8967 -0.0565 24375TIP3 OH229698 1.592 4.078 0.267 -0.1551 0.0148 0.6288 24375TIP3 H129699 1.528 4.123 0.323 0.3058 -0.8782 1.9325 24375TIP3 H229700 1.565 3.986 0.271 0.2569 -0.1400 -0.1267 24376TIP3 OH229701 3.366 11.267 1.840 -0.7748 0.3547 0.1298 24376TIP3 H129702 3.454 11.301 1.858 -0.9777 0.4974 0.8987 24376TIP3 H229703 3.318 11.282 1.922 -0.9507 -1.5296 0.4196 24377TIP3 OH229704 9.119 10.188 3.094 -0.0494 -0.3736 -0.0890 24377TIP3 H129705 9.043 10.198 3.036 -0.3455 -0.8706 0.2093 24377TIP3 H229706 9.098 10.112 3.148 -0.8112 1.3520 2.2285 24378TIP3 OH229707 6.384 9.517 11.614 0.0497 -0.3829 -0.2937 24378TIP3 H129708 6.467 9.487 11.576 -0.5334 -0.6768 -1.3793 24378TIP3 H229709 6.340 9.563 11.543 -0.0133 1.2511 0.7447 24379TIP3 OH229710 6.156 3.277 11.015 -0.0635 -0.0464 -0.1921 24379TIP3 H129711 6.129 3.252 11.103 -1.9242 2.6134 0.1150 24379TIP3 H229712 6.218 3.349 11.028 1.5384 -1.2021 -1.0751 24380TIP3 OH229713 5.244 7.591 1.174 -0.2160 -0.8810 -0.1918 24380TIP3 H129714 5.163 7.547 1.202 -1.0102 0.6718 0.0641 24380TIP3 H229715 5.263 7.654 1.244 0.3829 -0.2106 -0.9344 24381TIP3 OH229716 2.204 1.906 1.874 -0.6041 0.4667 0.1833 24381TIP3 H129717 2.228 1.814 1.866 0.7803 0.7789 0.4808 24381TIP3 H229718 2.286 1.954 1.861 -0.9931 1.5922 1.6054 24382TIP3 OH229719 3.293 8.353 12.833 -0.5906 0.2065 -0.3541 24382TIP3 H129720 3.258 8.356 12.922 -2.3232 -1.1622 -0.9376 24382TIP3 H229721 3.338 8.269 12.828 -0.5405 0.2576 -0.7808 24383TIP3 OH229722 2.735 11.518 4.175 -0.0595 -0.3318 1.0111 24383TIP3 H129723 2.656 11.573 4.173 -0.9337 -1.5662 0.3097 24383TIP3 H229724 2.758 11.507 4.082 0.0004 -1.2710 1.1320 24384TIP3 OH229725 9.081 8.501 4.300 0.1108 0.0315 0.0112 24384TIP3 H129726 9.177 8.501 4.295 0.0665 0.9955 -1.9371 24384TIP3 H229727 9.061 8.489 4.393 2.1337 0.6891 0.5761 24385TIP3 OH229728 10.865 7.466 12.909 0.2043 -0.1365 0.5311 24385TIP3 H129729 10.782 7.487 12.865 0.6122 1.1780 0.3551 24385TIP3 H229730 10.852 7.377 12.943 -0.4622 -0.8519 -1.4242 24386TIP3 OH229731 11.165 6.131 0.347 -0.2009 -0.0710 0.0469 24386TIP3 H129732 11.172 6.198 0.415 -1.5976 1.7175 -1.4455 24386TIP3 H229733 11.250 6.132 0.304 -0.2472 0.8587 -0.0397 24387TIP3 OH229734 1.302 10.239 2.807 -0.3202 0.4855 0.4387 24387TIP3 H129735 1.242 10.166 2.822 0.0223 0.4202 1.5808 24387TIP3 H229736 1.282 10.269 2.718 -0.2496 -1.1948 -0.1670 24388TIP3 OH229737 8.930 10.476 1.806 -0.0627 0.0948 0.5388 24388TIP3 H129738 8.916 10.477 1.901 -0.6016 0.3747 0.4640 24388TIP3 H229739 9.023 10.460 1.796 -0.1161 -0.6240 1.1068 24389TIP3 OH229740 9.555 2.254 10.795 -0.1035 0.3490 -0.2673 24389TIP3 H129741 9.538 2.179 10.852 -0.5722 0.5349 -0.1629 24389TIP3 H229742 9.548 2.330 10.853 2.0663 0.4058 0.0256 24390TIP3 OH229743 6.661 6.987 2.315 0.3035 -0.5901 0.2783 24390TIP3 H129744 6.566 6.980 2.306 0.2293 0.1247 0.3899 24390TIP3 H229745 6.677 7.081 2.320 1.0424 -0.6951 0.0203 24391TIP3 OH229746 2.256 10.193 3.436 -0.1712 0.5245 -0.0226 24391TIP3 H129747 2.332 10.152 3.394 1.0465 2.6204 -0.0428 24391TIP3 H229748 2.283 10.205 3.527 0.2106 2.7025 -0.3743 24392TIP3 OH229749 1.702 2.589 1.398 -0.4251 -1.2146 0.1870 24392TIP3 H129750 1.704 2.552 1.486 -1.2011 1.2963 1.3498 24392TIP3 H229751 1.794 2.601 1.375 -0.1718 -2.9538 0.0867 24393TIP3 OH229752 4.369 9.332 11.614 -0.1409 -0.2328 -0.7820 24393TIP3 H129753 4.362 9.240 11.640 -1.2557 0.1295 0.2913 24393TIP3 H229754 4.436 9.368 11.671 -1.6014 0.2289 0.7099 24394TIP3 OH229755 3.147 1.039 3.962 -0.0073 0.0369 0.5578 24394TIP3 H129756 3.093 1.117 3.951 0.0716 -0.1037 -1.0298 24394TIP3 H229757 3.118 0.980 3.894 1.6417 -0.3317 0.1301 24395TIP3 OH229758 7.480 10.743 11.347 0.0732 0.2621 0.1347 24395TIP3 H129759 7.411 10.676 11.351 0.2369 0.0177 -1.0321 24395TIP3 H229760 7.453 10.807 11.414 0.6551 -1.6085 2.3004 24396TIP3 OH229761 2.737 2.724 12.635 -0.3722 -0.6856 0.4952 24396TIP3 H129762 2.768 2.808 12.600 1.5183 -1.5773 -0.0966 24396TIP3 H229763 2.791 2.710 12.713 -0.0562 -1.7569 0.0918 24397TIP3 OH229764 1.779 7.842 0.441 -0.2097 -0.2598 -0.0998 24397TIP3 H129765 1.867 7.824 0.474 -0.3412 -0.8305 -0.0424 24397TIP3 H229766 1.745 7.909 0.500 -0.8539 -2.0557 1.6851 24398TIP3 OH229767 5.302 9.813 4.511 -0.2968 0.2136 -1.2847 24398TIP3 H129768 5.241 9.884 4.494 -0.8121 0.1875 0.3018 24398TIP3 H229769 5.316 9.815 4.605 -1.7111 -2.8709 -0.8897 24399TIP3 OH229770 2.063 3.155 13.505 -0.1113 -0.1925 -0.3288 24399TIP3 H129771 2.037 3.146 13.413 -1.1225 -0.7229 -0.0073 24399TIP3 H229772 2.158 3.165 13.502 -0.2287 0.8812 -1.5002 24400TIP3 OH229773 0.343 6.068 2.867 0.4889 -0.0557 0.4775 24400TIP3 H129774 0.306 6.126 2.800 1.3054 -2.3082 -2.0777 24400TIP3 H229775 0.269 6.013 2.893 0.3079 0.4400 1.0308 24401TIP3 OH229776 7.402 0.106 11.523 -0.0681 -0.5748 0.0951 24401TIP3 H129777 7.413 0.053 11.602 -4.0290 -0.7022 0.7625 24401TIP3 H229778 7.413 0.196 11.552 -1.0900 -0.6468 0.7591 24402TIP3 OH229779 3.547 8.216 4.123 0.2457 -0.3635 -0.0442 24402TIP3 H129780 3.521 8.224 4.215 1.5549 -1.5553 0.4594 24402TIP3 H229781 3.540 8.123 4.104 0.2573 -0.1634 -1.0769 24403TIP3 OH229782 1.674 11.319 5.087 -0.4471 0.0242 -0.1524 24403TIP3 H129783 1.596 11.341 5.036 1.0372 -0.4287 -2.8347 24403TIP3 H229784 1.667 11.224 5.101 -0.3249 -0.0396 -0.5109 24404TIP3 OH229785 6.301 8.601 5.445 0.0146 -0.1089 -0.8451 24404TIP3 H129786 6.277 8.522 5.493 -0.6944 -0.5088 -1.8256 24404TIP3 H229787 6.395 8.591 5.427 0.2978 0.0597 0.4347 24405TIP3 OH229788 2.364 0.141 10.442 -0.8113 -0.5888 -0.5247 24405TIP3 H129789 2.389 0.069 10.500 -0.4204 -0.5380 -0.6306 24405TIP3 H229790 2.270 0.150 10.455 -0.8009 -0.8776 -0.2359 24406TIP3 OH229791 8.845 3.415 11.869 0.5270 -0.0063 0.2546 24406TIP3 H129792 8.917 3.394 11.808 1.5098 -2.5846 2.1430 24406TIP3 H229793 8.889 3.453 11.945 -0.1819 -0.9954 1.1648 24407TIP3 OH229794 10.969 11.296 3.053 0.2127 -0.6267 -0.2850 24407TIP3 H129795 10.919 11.369 3.087 0.1764 -0.5814 -0.4363 24407TIP3 H229796 11.041 11.336 3.004 -0.3689 -0.6878 -1.2098 24408TIP3 OH229797 4.437 10.540 0.789 0.0216 -0.3875 0.7179 24408TIP3 H129798 4.517 10.494 0.815 1.6278 1.9048 0.2037 24408TIP3 H229799 4.419 10.508 0.701 1.3658 0.2101 0.1911 24409TIP3 OH229800 4.825 5.953 9.831 -0.0736 0.0939 0.1074 24409TIP3 H129801 4.866 6.039 9.822 -0.2331 0.1594 0.0169 24409TIP3 H229802 4.796 5.930 9.742 -0.0649 -0.0377 0.1370 24410TIP3 OH229803 0.935 1.811 13.396 -0.3983 -0.5429 0.1318 24410TIP3 H129804 0.844 1.823 13.424 0.0595 3.1301 0.5803 24410TIP3 H229805 0.986 1.826 13.475 0.6450 -1.9920 -0.2414 24411TIP3 OH229806 6.593 11.505 0.737 -0.1217 0.2666 -0.2801 24411TIP3 H129807 6.687 11.507 0.754 -0.4852 0.2490 1.9965 24411TIP3 H229808 6.563 11.424 0.778 -1.0486 -0.1812 -1.7319 24412TIP3 OH229809 4.538 9.236 1.768 -0.0232 -0.1258 -0.1601 24412TIP3 H129810 4.617 9.290 1.760 -1.0471 1.4647 -0.0673 24412TIP3 H229811 4.501 9.235 1.680 -0.7579 0.5273 0.1343 24413TIP3 OH229812 4.893 6.155 2.944 0.6369 -0.1463 -0.3077 24413TIP3 H129813 4.980 6.118 2.954 -0.6633 -3.3939 0.0691 24413TIP3 H229814 4.902 6.219 2.873 3.3849 0.0891 0.1457 24414TIP3 OH229815 4.957 0.087 4.022 0.0777 -0.4205 -0.3087 24414TIP3 H129816 4.917 0.074 3.937 1.8473 -0.4667 -1.1743 24414TIP3 H229817 4.956 0.000 4.063 -1.6458 -0.2193 0.1685 24415TIP3 OH229818 8.352 8.963 4.226 -1.1602 -0.0927 -1.7551 24415TIP3 H129819 8.324 9.011 4.149 -1.4764 0.2138 -1.4539 24415TIP3 H229820 8.432 9.007 4.254 -1.8873 0.7880 -1.0057 24416TIP3 OH229821 5.638 4.472 10.720 -0.8094 -0.3562 0.2199 24416TIP3 H129822 5.617 4.544 10.660 -1.9171 -0.6256 0.2469 24416TIP3 H229823 5.552 4.442 10.751 -0.2777 -0.4941 1.6247 24417TIP3 OH229824 8.601 10.049 13.139 0.1832 -0.2353 -0.0210 24417TIP3 H129825 8.668 10.060 13.206 -0.6653 -0.0286 0.8135 24417TIP3 H229826 8.521 10.086 13.178 -0.5799 -1.0955 -0.7159 24418TIP3 OH229827 6.528 8.969 11.880 -0.5235 0.0065 0.4415 24418TIP3 H129828 6.603 8.911 11.870 -0.1654 0.1043 2.3108 24418TIP3 H229829 6.458 8.913 11.912 -0.6800 0.2954 0.6095 24419TIP3 OH229830 3.681 9.563 12.021 -0.5047 -0.2688 0.0680 24419TIP3 H129831 3.633 9.484 11.997 0.7267 -0.5169 -1.7609 24419TIP3 H229832 3.612 9.626 12.044 -1.5258 -1.6624 0.9682 24420TIP3 OH229833 1.396 6.337 1.498 0.0639 0.6021 0.2135 24420TIP3 H129834 1.325 6.358 1.558 -1.1826 -0.6241 -0.7742 24420TIP3 H229835 1.440 6.421 1.484 -0.3469 1.1384 1.8619 24421TIP3 OH229836 8.160 4.555 9.663 -0.1492 -0.2054 -0.0759 24421TIP3 H129837 8.245 4.521 9.694 -0.4761 -1.7573 -0.8015 24421TIP3 H229838 8.096 4.518 9.724 -0.2860 1.4616 0.8437 24422TIP3 OH229839 9.753 7.519 2.322 0.3570 0.0884 0.7366 24422TIP3 H129840 9.817 7.541 2.390 0.4070 -0.7492 0.9761 24422TIP3 H229841 9.776 7.575 2.248 1.5031 -0.3423 0.7507 24423TIP3 OH229842 11.489 1.042 11.956 0.7126 0.5679 -0.6335 24423TIP3 H129843 11.571 1.046 12.005 1.3854 -2.1457 -1.3880 24423TIP3 H229844 11.472 1.133 11.930 0.8920 1.9889 3.5350 24424TIP3 OH229845 8.222 3.414 1.071 0.0240 -0.6522 0.5681 24424TIP3 H129846 8.254 3.379 0.988 -1.3208 -0.1337 -0.1866 24424TIP3 H229847 8.174 3.342 1.111 -0.0226 -0.6498 0.5161 24425TIP3 OH229848 0.668 10.215 13.115 -0.2407 -0.2397 0.2532 24425TIP3 H129849 0.743 10.177 13.070 -0.4120 0.0745 -0.3200 24425TIP3 H229850 0.691 10.214 13.208 -1.0678 -3.6585 0.5529 24426TIP3 OH229851 10.551 9.769 12.682 -0.2560 0.0423 -0.4827 24426TIP3 H129852 10.589 9.762 12.770 -0.3100 -1.9428 -0.5513 24426TIP3 H229853 10.592 9.846 12.644 -0.1846 0.8993 1.2593 24427TIP3 OH229854 9.647 7.071 3.290 0.1114 0.1260 0.3739 24427TIP3 H129855 9.739 7.043 3.284 -0.4561 -1.8065 -0.0039 24427TIP3 H229856 9.604 7.002 3.340 -1.2661 0.6968 0.0305 24428TIP3 OH229857 4.368 4.491 0.786 -0.3758 -0.4384 0.5565 24428TIP3 H129858 4.330 4.408 0.815 -1.1203 -0.4775 -0.4782 24428TIP3 H229859 4.438 4.509 0.850 -0.4752 -1.6408 1.0332 24429TIP3 OH229860 4.507 10.637 3.919 0.3545 -0.2776 -0.4196 24429TIP3 H129861 4.447 10.670 3.852 -0.7462 0.4471 0.8593 24429TIP3 H229862 4.477 10.548 3.936 -0.7819 0.2753 0.6251 24430TIP3 OH229863 9.297 5.823 9.553 -0.5626 0.0709 0.3315 24430TIP3 H129864 9.277 5.915 9.538 0.2802 0.1186 -0.6525 24430TIP3 H229865 9.280 5.781 9.469 -3.0884 -1.1132 1.3358 24431TIP3 OH229866 1.394 10.750 3.673 0.0093 0.0005 -0.1734 24431TIP3 H129867 1.352 10.813 3.614 -1.6570 -0.9015 -0.0038 24431TIP3 H229868 1.371 10.781 3.761 0.6923 0.1289 -0.0280 24432TIP3 OH229869 1.970 6.626 1.053 0.0768 -0.3985 -0.3290 24432TIP3 H129870 1.993 6.569 1.127 -0.9790 0.3709 0.6333 24432TIP3 H229871 2.043 6.687 1.047 -0.8339 0.9995 1.6321 24433TIP3 OH229872 1.079 5.473 10.194 0.2034 0.0863 -0.3494 24433TIP3 H129873 1.157 5.512 10.156 -0.9447 2.7021 -0.2061 24433TIP3 H229874 1.020 5.459 10.119 -0.2801 0.8597 -0.1227 24434TIP3 OH229875 2.715 9.923 9.014 -0.1346 -0.3625 0.2050 24434TIP3 H129876 2.747 9.841 9.051 -0.9091 -0.6946 0.1612 24434TIP3 H229877 2.633 9.900 8.971 0.5772 0.0743 -1.4823 24435TIP3 OH229878 2.793 5.873 1.810 0.2477 -0.5609 0.1118 24435TIP3 H129879 2.815 5.784 1.784 -0.0052 -0.2520 -1.1974 24435TIP3 H229880 2.779 5.867 1.905 -1.9380 -2.3704 -0.2335 24436TIP3 OH229881 0.475 1.050 9.691 0.4849 0.1633 0.3964 24436TIP3 H129882 0.450 0.976 9.635 0.2688 0.8629 -0.4635 24436TIP3 H229883 0.401 1.060 9.751 0.5892 -0.4203 0.6255 24437TIP3 OH229884 11.281 6.443 9.200 0.0055 -0.4559 -0.0916 24437TIP3 H129885 11.272 6.363 9.251 -0.2923 -0.6597 -0.4687 24437TIP3 H229886 11.220 6.433 9.127 -0.9141 0.6168 0.4989 24438TIP3 OH229887 2.820 8.983 12.563 -0.2474 0.1204 0.0734 24438TIP3 H129888 2.766 8.905 12.578 2.2962 -1.4914 1.6273 24438TIP3 H229889 2.757 9.054 12.552 -2.8148 -2.2991 -3.1888 24439TIP3 OH229890 2.154 10.020 2.621 0.0680 0.0994 0.3161 24439TIP3 H129891 2.218 10.009 2.551 0.0967 0.2364 0.3197 24439TIP3 H229892 2.073 9.981 2.586 -0.1731 1.0016 -0.1674 24440TIP3 OH229893 4.730 7.141 0.590 0.2736 -0.4291 0.4574 24440TIP3 H129894 4.790 7.147 0.664 1.1712 0.9972 -0.3683 24440TIP3 H229895 4.653 7.191 0.618 1.1215 1.2142 -0.0206 24441TIP3 OH229896 8.961 11.406 12.072 0.0262 0.1472 -0.0414 24441TIP3 H129897 8.991 11.479 12.017 -1.0038 1.4564 1.0405 24441TIP3 H229898 8.871 11.430 12.096 -0.3946 -1.5781 0.2294 24442TIP3 OH229899 7.981 2.748 10.691 -0.4984 -0.3414 -0.0326 24442TIP3 H129900 7.955 2.830 10.733 1.1030 0.2783 -0.1548 24442TIP3 H229901 8.077 2.755 10.683 -0.5711 -1.0032 -2.5335 24443TIP3 OH229902 1.449 9.138 4.055 0.1144 -0.2827 -0.0924 24443TIP3 H129903 1.374 9.191 4.026 1.0454 0.3474 -1.4850 24443TIP3 H229904 1.416 9.088 4.129 -1.3933 0.7366 -0.0298 24444TIP3 OH229905 5.184 9.193 9.349 -0.0998 0.4534 -0.0432 24444TIP3 H129906 5.135 9.192 9.267 -2.1920 1.8187 1.0958 24444TIP3 H229907 5.271 9.224 9.325 -0.3348 -0.1713 -1.8640 24445TIP3 OH229908 1.314 0.697 3.960 -0.4008 0.0209 0.4819 24445TIP3 H129909 1.389 0.755 3.972 0.0833 -0.4465 -0.1949 24445TIP3 H229910 1.312 0.644 4.040 0.6892 -0.7216 0.0562 24446TIP3 OH229911 2.037 4.000 9.177 0.5197 0.6116 -0.2473 24446TIP3 H129912 2.082 4.071 9.223 1.2743 1.6677 -2.4618 24446TIP3 H229913 2.065 3.920 9.223 -0.6598 1.6712 2.5520 24447TIP3 OH229914 9.095 2.633 0.775 -0.0947 -0.3395 -0.7134 24447TIP3 H129915 9.136 2.704 0.825 -0.0961 -0.2992 -0.7690 24447TIP3 H229916 9.020 2.675 0.732 0.8879 0.0377 -2.1255 24448TIP3 OH229917 9.617 8.107 10.879 -0.0785 0.6725 0.0589 24448TIP3 H129918 9.646 8.062 10.958 3.5239 0.3983 -1.2286 24448TIP3 H229919 9.527 8.078 10.866 -0.0970 -0.8692 2.8943 24449TIP3 OH229920 5.721 8.277 0.101 0.4440 -0.4315 0.2410 24449TIP3 H129921 5.677 8.348 0.055 1.1677 -0.3726 -0.3820 24449TIP3 H229922 5.737 8.210 0.035 2.1856 -0.0206 0.1864 24450TIP3 OH229923 7.119 2.751 0.461 0.7521 0.7850 -0.0939 24450TIP3 H129924 7.158 2.667 0.436 -1.7934 0.0066 -2.0400 24450TIP3 H229925 7.182 2.817 0.432 1.5180 -0.4115 -1.2886 24451TIP3 OH229926 2.350 4.523 0.611 -0.3114 0.3592 -0.0261 24451TIP3 H129927 2.297 4.494 0.685 -0.2370 -1.5378 -0.6455 24451TIP3 H229928 2.430 4.557 0.650 -0.3301 -0.4965 0.8005 24452TIP3 OH229929 2.720 7.485 9.331 -0.3489 0.2460 -0.3283 24452TIP3 H129930 2.693 7.576 9.345 0.7523 0.9426 -2.3427 24452TIP3 H229931 2.815 7.489 9.326 -0.2150 -1.2129 0.5277 24453TIP3 OH229932 1.958 5.744 8.837 0.1927 -0.0087 -0.1152 24453TIP3 H129933 1.961 5.660 8.882 0.1705 -1.1132 -2.0693 24453TIP3 H229934 1.869 5.749 8.802 0.3369 0.5956 -0.4085 24454TIP3 OH229935 3.052 6.787 1.341 -0.4722 0.3997 -0.2466 24454TIP3 H129936 3.139 6.746 1.333 -0.5048 -0.3136 2.0490 24454TIP3 H229937 2.992 6.722 1.306 -0.2555 -0.2677 0.5681 24455TIP3 OH229938 5.994 1.291 1.731 0.2081 0.1665 0.3791 24455TIP3 H129939 5.920 1.341 1.764 0.2117 0.1263 0.4476 24455TIP3 H229940 6.071 1.331 1.772 0.2190 0.1663 0.3589 24456TIP3 OH229941 6.875 10.303 9.963 -0.0308 0.0724 0.5524 24456TIP3 H129942 6.858 10.234 9.898 2.1179 1.7966 -2.0775 24456TIP3 H229943 6.953 10.272 10.010 1.3830 0.8723 -1.1250 24457TIP3 OH229944 5.222 9.638 9.948 0.3292 -0.1665 -0.2981 24457TIP3 H129945 5.274 9.575 9.899 1.7213 1.6051 -1.2570 24457TIP3 H229946 5.157 9.670 9.885 0.4807 0.2830 -0.2346 24458TIP3 OH229947 5.310 7.648 4.319 -0.2427 0.6286 -0.0239 24458TIP3 H129948 5.246 7.718 4.320 0.9048 1.7220 1.5963 24458TIP3 H229949 5.264 7.572 4.353 -1.1888 0.8749 -0.7228 24459TIP3 OH229950 3.598 5.840 1.441 0.9416 0.3124 0.1832 24459TIP3 H129951 3.689 5.863 1.457 1.0217 -0.3789 0.7923 24459TIP3 H229952 3.565 5.812 1.527 0.2488 0.2537 -0.0936 24460TIP3 OH229953 2.584 5.344 3.581 -0.1729 -0.3552 -0.1711 24460TIP3 H129954 2.514 5.279 3.577 0.2063 -0.8011 0.3279 24460TIP3 H229955 2.649 5.314 3.518 0.1593 -0.6562 0.3068 24461TIP3 OH229956 7.226 8.570 0.213 -0.5035 0.2768 -0.4762 24461TIP3 H129957 7.208 8.645 0.158 -1.0379 -0.3833 -1.2255 24461TIP3 H229958 7.175 8.585 0.293 -2.6552 -0.4478 -1.6241 24462TIP3 OH229959 5.029 11.055 8.353 0.9011 -0.3428 -0.5690 24462TIP3 H129960 5.019 10.963 8.327 2.8810 0.1423 -3.5983 24462TIP3 H229961 5.099 11.088 8.297 -0.5910 3.3629 -0.5393 24463TIP3 OH229962 0.138 9.531 13.431 0.0257 0.4280 0.2730 24463TIP3 H129963 0.066 9.535 13.495 0.0125 2.2708 0.1931 24463TIP3 H229964 0.163 9.622 13.418 0.0613 0.1095 -2.3420 24464TIP3 OH229965 9.675 7.267 9.978 -0.0458 -0.1834 0.2530 24464TIP3 H129966 9.726 7.228 9.907 -0.7850 1.0595 -1.0211 24464TIP3 H229967 9.584 7.262 9.947 -0.2277 1.8434 0.3353 24465TIP3 OH229968 0.329 2.433 12.865 0.2294 -0.5417 0.0682 24465TIP3 H129969 0.305 2.341 12.856 1.4156 -1.0551 1.7265 24465TIP3 H229970 0.318 2.470 12.777 -0.3697 -2.2218 -0.5935 24466TIP3 OH229971 8.398 8.467 1.225 0.2728 0.4832 -0.7075 24466TIP3 H129972 8.339 8.499 1.294 -1.0525 -1.0677 -1.0591 24466TIP3 H229973 8.417 8.376 1.251 3.4040 1.2126 -0.0520 24467TIP3 OH229974 3.213 5.871 2.460 -0.5548 -0.0775 0.4661 24467TIP3 H129975 3.255 5.801 2.410 1.0852 0.9144 0.3699 24467TIP3 H229976 3.266 5.949 2.441 -1.8432 1.0225 1.2000 24468TIP3 OH229977 9.904 3.893 8.433 0.1189 0.0681 -0.0814 24468TIP3 H129978 9.828 3.835 8.424 0.0465 0.4417 -2.9322 24468TIP3 H229979 9.978 3.841 8.403 0.6308 0.3866 0.6197 24469TIP3 OH229980 3.200 6.367 3.441 0.5727 0.0668 0.1605 24469TIP3 H129981 3.108 6.369 3.413 0.1446 -1.2811 1.3226 24469TIP3 H229982 3.201 6.413 3.525 0.4004 -2.1090 1.4434 24470TIP3 OH229983 11.323 4.793 9.456 0.0198 -0.2722 -0.7153 24470TIP3 H129984 11.360 4.841 9.382 0.7469 -0.5764 -0.5575 24470TIP3 H229985 11.336 4.851 9.531 -2.6257 0.9842 -1.1101 24471TIP3 OH229986 0.616 5.465 12.591 0.5518 0.8798 -0.2705 24471TIP3 H129987 0.691 5.499 12.641 0.7501 -0.7480 0.6236 24471TIP3 H229988 0.655 5.425 12.514 0.8491 -1.4917 1.0283 24472TIP3 OH229989 10.837 10.366 0.600 0.3554 -0.0714 0.4642 24472TIP3 H129990 10.868 10.415 0.676 0.2416 -1.7441 1.6403 24472TIP3 H229991 10.898 10.293 0.591 -1.1026 -1.3917 0.6294 24473TIP3 OH229992 2.638 7.777 4.957 1.3559 -0.0238 0.0209 24473TIP3 H129993 2.708 7.838 4.980 0.5865 -0.1930 3.3379 24473TIP3 H229994 2.633 7.717 5.032 -1.8793 -0.3939 -0.3351 24474TIP3 OH229995 5.477 6.493 11.034 -0.0390 0.7816 -0.5197 24474TIP3 H129996 5.478 6.398 11.043 -0.8211 0.7808 -0.4137 24474TIP3 H229997 5.455 6.525 11.122 1.3444 1.1210 -0.2579 24475TIP3 OH229998 1.416 8.781 4.285 0.2751 -0.1063 1.0325 24475TIP3 H129999 1.321 8.793 4.281 0.2313 -0.8985 -1.1775 24475TIP3 H230000 1.431 8.691 4.258 1.7901 0.8897 -1.9534 24476TIP3 OH230001 7.763 6.708 13.506 -0.2691 -0.5550 0.1013 24476TIP3 H130002 7.779 6.629 13.455 0.9427 0.0192 -0.4436 24476TIP3 H230003 7.851 6.740 13.529 -0.7614 0.0030 1.3014 24477TIP3 OH230004 9.027 6.337 10.967 -0.0822 -0.2519 0.3368 24477TIP3 H130005 8.971 6.270 10.927 1.2904 -0.8143 -0.7291 24477TIP3 H230006 9.107 6.336 10.914 0.6965 0.9519 1.4334 24478TIP3 OH230007 5.467 6.713 0.528 0.2790 0.0730 -0.3543 24478TIP3 H130008 5.426 6.708 0.615 0.4782 -0.0254 -0.2646 24478TIP3 H230009 5.509 6.799 0.527 1.7434 -0.5865 0.3176 24479TIP3 OH230010 7.620 9.978 12.268 -0.5056 -0.2767 -0.1378 24479TIP3 H130011 7.669 9.913 12.217 1.3667 0.8761 0.0876 24479TIP3 H230012 7.630 10.059 12.219 -2.0590 0.0613 0.0474 24480TIP3 OH230013 5.706 7.430 10.306 0.0657 0.0301 -0.3177 24480TIP3 H130014 5.778 7.373 10.335 1.4616 2.5549 1.5418 24480TIP3 H230015 5.702 7.499 10.372 -2.6136 1.2424 -1.6060 24481TIP3 OH230016 10.167 5.110 3.394 -0.3105 0.3300 -0.4928 24481TIP3 H130017 10.193 5.033 3.444 1.2662 0.2034 -1.4275 24481TIP3 H230018 10.098 5.150 3.446 0.3647 -0.5037 1.1245 24482TIP3 OH230019 7.671 7.686 10.352 -0.1737 0.1396 -0.1997 24482TIP3 H130020 7.654 7.745 10.426 -2.6195 -1.2271 0.4389 24482TIP3 H230021 7.692 7.745 10.279 2.1959 1.5387 1.4672 24483TIP3 OH230022 4.525 9.422 4.418 0.3375 0.0625 -0.6911 24483TIP3 H130023 4.439 9.417 4.461 -0.1791 1.8790 -1.4317 24483TIP3 H230024 4.558 9.509 4.440 1.5911 -0.2846 -1.1545 24484TIP3 OH230025 1.908 3.367 1.794 0.4811 -0.1254 0.7780 24484TIP3 H130026 1.820 3.332 1.778 0.2669 0.5293 0.4846 24484TIP3 H230027 1.925 3.348 1.887 -0.0456 -0.1030 0.8842 24485TIP3 OH230028 5.432 7.535 1.966 -0.2179 -0.9097 -0.3889 24485TIP3 H130029 5.517 7.574 1.984 0.0696 -2.0567 0.9192 24485TIP3 H230030 5.448 7.440 1.968 -1.7864 -1.2221 1.5615 24486TIP3 OH230031 10.261 10.714 11.592 -0.7813 0.2099 0.6692 24486TIP3 H130032 10.236 10.801 11.623 -1.5042 0.4225 -0.4534 24486TIP3 H230033 10.178 10.667 11.582 -0.3697 -0.7497 1.6406 24487TIP3 OH230034 8.187 6.819 12.376 0.1650 -0.2628 0.0238 24487TIP3 H130035 8.216 6.739 12.332 0.1485 -0.3521 0.1764 24487TIP3 H230036 8.259 6.881 12.362 -0.4423 0.1768 -1.3709 24488TIP3 OH230037 7.872 2.204 4.348 -0.1078 0.0826 -0.2431 24488TIP3 H130038 7.893 2.110 4.352 -0.7102 -0.0402 0.0777 24488TIP3 H230039 7.944 2.242 4.298 0.0726 -0.5738 -0.4937 24489TIP3 OH230040 4.020 0.773 12.024 0.8279 0.2371 0.3629 24489TIP3 H130041 4.067 0.748 12.103 1.3443 0.6567 0.1989 24489TIP3 H230042 4.065 0.726 11.954 0.0666 -0.5135 0.3661 24490TIP3 OH230043 11.200 9.808 13.427 -0.7031 -0.3168 0.7875 24490TIP3 H130044 11.121 9.774 13.470 -1.7654 1.8306 0.6910 24490TIP3 H230045 11.191 9.781 13.336 -0.2145 -1.9137 1.1951 24491TIP3 OH230046 0.789 1.027 3.950 0.3130 -0.3505 0.1680 24491TIP3 H130047 0.857 0.962 3.935 -0.3117 -0.9630 -0.0466 24491TIP3 H230048 0.712 0.976 3.973 -0.8408 0.1484 -2.3079 24492TIP3 OH230049 4.221 8.252 12.732 -0.0531 0.0439 -0.4452 24492TIP3 H130050 4.148 8.270 12.674 0.9539 3.4502 -0.8784 24492TIP3 H230051 4.205 8.307 12.809 0.6136 -1.3800 0.7538 24493TIP3 OH230052 8.284 7.856 12.973 -0.2864 0.4599 0.4590 24493TIP3 H130053 8.309 7.939 12.933 -0.0334 -0.5270 -1.5501 24493TIP3 H230054 8.198 7.837 12.936 0.2378 -0.7885 -0.1704 24494TIP3 OH230055 9.050 10.211 11.404 -0.3574 -0.4287 -0.2367 24494TIP3 H130056 9.095 10.227 11.487 -0.4041 -0.1745 -0.2608 24494TIP3 H230057 9.118 10.226 11.338 -0.8967 1.6622 -0.3747 24495TIP3 OH230058 5.350 2.690 12.966 -0.0385 -0.1185 -0.1140 24495TIP3 H130059 5.283 2.725 13.024 -0.1989 -1.0998 0.3233 24495TIP3 H230060 5.302 2.655 12.891 0.1388 0.7905 -0.6699 24496TIP3 OH230061 8.579 5.059 1.885 -0.3472 -0.4438 -0.6827 24496TIP3 H130062 8.552 5.132 1.829 1.7212 0.9905 0.0810 24496TIP3 H230063 8.534 5.075 1.968 -0.9153 -0.7992 -0.9127 24497TIP3 OH230064 11.279 0.636 12.567 -0.0332 -0.2226 0.3479 24497TIP3 H130065 11.187 0.618 12.549 -0.0736 -0.0661 0.3945 24497TIP3 H230066 11.327 0.591 12.497 -0.0236 -1.8626 1.3416 24498TIP3 OH230067 5.369 0.675 2.937 -0.2497 -0.1719 0.4044 24498TIP3 H130068 5.355 0.727 2.859 -0.7955 0.5488 0.9676 24498TIP3 H230069 5.293 0.617 2.941 -0.6207 0.3264 0.8010 24499TIP3 OH230070 3.883 6.639 1.617 -0.1125 0.4752 0.1120 24499TIP3 H130071 3.895 6.714 1.675 0.6143 1.3676 -1.1367 24499TIP3 H230072 3.942 6.572 1.651 2.0169 1.7558 -0.8240 24500TIP3 OH230073 3.111 9.333 2.873 -0.3623 -0.1732 -0.2568 24500TIP3 H130074 3.206 9.339 2.881 -0.2341 -0.7385 -1.1540 24500TIP3 H230075 3.077 9.377 2.951 0.6275 0.2860 -0.0706 24501TIP3 OH230076 1.392 8.384 1.741 -0.0836 -0.2350 -0.0779 24501TIP3 H130077 1.360 8.406 1.828 0.8142 -0.8294 0.4182 24501TIP3 H230078 1.471 8.438 1.730 1.1228 -1.8286 0.4360 24502TIP3 OH230079 10.742 10.621 10.099 0.0201 -0.5291 0.0009 24502TIP3 H130080 10.676 10.557 10.073 -0.7427 -0.1317 0.9294 24502TIP3 H230081 10.692 10.697 10.127 0.8896 -0.0524 0.2755 24503TIP3 OH230082 10.619 5.352 13.166 0.4804 0.2608 0.2259 24503TIP3 H130083 10.653 5.278 13.117 0.2059 -0.4173 1.0384 24503TIP3 H230084 10.557 5.394 13.106 1.3666 0.4304 -0.5958 24504TIP3 OH230085 4.579 9.314 4.758 0.1332 -0.0420 0.5040 24504TIP3 H130086 4.493 9.336 4.722 0.8456 -2.0678 -2.8252 24504TIP3 H230087 4.616 9.399 4.783 -0.9278 1.5645 -2.7241 24505TIP3 OH230088 3.964 11.167 10.116 -0.1244 -0.0196 0.1339 24505TIP3 H130089 3.928 11.216 10.042 1.1061 1.4716 0.4886 24505TIP3 H230090 3.983 11.233 10.182 0.2653 -1.1519 1.1883 24506TIP3 OH230091 4.296 6.585 0.122 -0.4271 0.1770 -0.1662 24506TIP3 H130092 4.341 6.520 0.176 0.3051 0.7276 -0.0948 24506TIP3 H230093 4.312 6.668 0.167 -0.0933 0.6006 -1.0501 24507TIP3 OH230094 10.813 6.676 2.881 0.3209 -0.1880 0.2360 24507TIP3 H130095 10.767 6.731 2.817 0.1741 1.6367 1.8215 24507TIP3 H230096 10.754 6.674 2.957 1.9895 0.5930 1.5958 24508TIP3 OH230097 9.388 9.225 0.094 0.1427 -0.6023 -0.1529 24508TIP3 H130098 9.454 9.208 0.162 1.1042 3.5345 0.2553 24508TIP3 H230099 9.305 9.225 0.141 0.3908 -1.3583 0.2919 24509TIP3 OH230100 1.784 11.339 3.006 -0.7136 0.2692 0.1997 24509TIP3 H130101 1.793 11.416 3.063 -0.9908 0.0319 0.5745 24509TIP3 H230102 1.792 11.265 3.066 0.0004 -0.0056 -0.2227 24510TIP3 OH230103 9.411 11.211 9.526 -0.3431 -0.1557 0.6907 24510TIP3 H130104 9.331 11.254 9.556 -1.4603 -2.8136 1.8567 24510TIP3 H230105 9.429 11.146 9.594 1.4557 -1.2412 -0.7631 24511TIP3 OH230106 3.425 8.927 1.667 -0.5551 -0.4805 -0.2863 24511TIP3 H130107 3.464 9.004 1.626 1.7643 -1.4128 -0.0071 24511TIP3 H230108 3.450 8.854 1.610 -2.6118 -1.0895 -0.4901 24512TIP3 OH230109 5.181 10.792 11.797 -0.1396 0.0472 0.4495 24512TIP3 H130110 5.123 10.761 11.866 -1.0929 0.4160 -0.1689 24512TIP3 H230111 5.138 10.766 11.716 0.5761 0.3021 -0.0241 24513TIP3 OH230112 5.183 9.716 13.297 -0.0935 -0.2338 0.2649 24513TIP3 H130113 5.273 9.709 13.266 0.5393 1.0589 1.6705 24513TIP3 H230114 5.131 9.673 13.229 1.5348 -0.7138 -0.7455 24514TIP3 OH230115 5.078 10.754 12.752 0.0521 -0.0994 -0.2528 24514TIP3 H130116 5.056 10.714 12.837 -0.7537 0.9719 0.0625 24514TIP3 H230117 5.173 10.760 12.753 0.1461 -1.2938 0.0125 24515TIP3 OH230118 7.112 4.778 10.919 0.4799 -0.2283 -0.3903 24515TIP3 H130119 7.171 4.804 10.848 1.0055 0.3799 0.2559 24515TIP3 H230120 7.140 4.830 10.994 -0.2497 -0.6566 0.1952 24516TIP3 OH230121 9.113 4.955 0.504 0.3209 -0.3319 -0.1524 24516TIP3 H130122 9.157 4.967 0.420 0.9149 0.6893 0.2898 24516TIP3 H230123 9.144 5.027 0.559 -1.4524 0.0900 0.3727 24517TIP3 OH230124 10.873 0.598 13.519 0.6207 -0.0097 -0.6510 24517TIP3 H130125 10.861 0.523 13.461 -0.1907 -0.2179 -0.2279 24517TIP3 H230126 10.785 0.618 13.552 0.7100 1.5395 -1.2532 24518TIP3 OH230127 0.347 1.913 11.707 0.3462 -0.5879 0.1984 24518TIP3 H130128 0.378 1.858 11.779 0.6287 0.5217 0.9450 24518TIP3 H230129 0.310 1.990 11.750 0.6647 0.1627 -0.8495 24519TIP3 OH230130 9.518 8.434 3.358 0.1271 -0.2796 -0.4732 24519TIP3 H130131 9.581 8.451 3.427 0.0591 -0.1818 -0.4368 24519TIP3 H230132 9.494 8.342 3.370 0.4931 -0.4055 -0.6743 24520TIP3 OH230133 4.654 5.697 13.114 -0.0028 -0.9403 0.5165 24520TIP3 H130134 4.636 5.683 13.207 -1.3112 1.7726 0.7809 24520TIP3 H230135 4.575 5.667 13.069 -0.5122 0.2584 0.5763 24521TIP3 OH230136 2.949 5.405 1.492 -0.5604 -0.4714 0.8120 24521TIP3 H130137 2.872 5.401 1.548 0.1550 -0.1519 1.8488 24521TIP3 H230138 2.964 5.499 1.477 -1.2051 -0.5658 -0.5988 24522TIP3 OH230139 0.809 1.376 2.452 0.3852 -0.1825 0.0304 24522TIP3 H130140 0.747 1.423 2.507 0.6503 0.5686 -0.2947 24522TIP3 H230141 0.893 1.418 2.469 1.0569 -1.9306 1.3450 24523TIP3 OH230142 6.839 7.015 12.886 0.1288 -0.4995 -0.0798 24523TIP3 H130143 6.812 7.009 12.977 1.2105 0.9346 0.3738 24523TIP3 H230144 6.788 6.947 12.841 -0.8402 -0.8468 1.4716 24524TIP3 OH230145 9.007 2.921 9.453 -0.7639 0.4913 0.3673 24524TIP3 H130146 8.998 3.011 9.422 -2.5728 -0.1797 -1.2621 24524TIP3 H230147 9.102 2.907 9.456 -0.4195 1.5123 -2.3559 24525TIP3 OH230148 11.378 9.247 11.456 0.3029 0.1779 -0.3787 24525TIP3 H130149 11.434 9.200 11.394 -0.1541 0.7349 -1.2391 24525TIP3 H230150 11.338 9.179 11.510 2.3961 -0.2066 0.8105 24526TIP3 OH230151 0.045 8.351 2.220 0.4815 -0.0669 0.5519 24526TIP3 H130152 -0.045 8.319 2.223 0.4599 -0.2910 -1.3610 24526TIP3 H230153 0.037 8.444 2.199 0.6768 0.2697 1.8813 24527TIP3 OH230154 2.886 0.760 0.626 0.1779 -0.0530 0.2228 24527TIP3 H130155 2.811 0.763 0.567 0.4551 0.0258 -0.1292 24527TIP3 H230156 2.894 0.669 0.652 0.2270 -0.1364 -0.0861 24528TIP3 OH230157 7.825 8.487 10.553 -0.0931 0.4713 -0.1141 24528TIP3 H130158 7.869 8.432 10.487 -0.5743 -0.5687 0.4080 24528TIP3 H230159 7.828 8.434 10.633 0.5274 1.7351 0.7317 24529TIP3 OH230160 10.963 7.649 3.127 0.3740 0.2964 -0.0658 24529TIP3 H130161 10.980 7.590 3.201 1.2070 -0.6286 -0.9558 24529TIP3 H230162 10.985 7.597 3.050 0.3362 1.5205 -0.9276 24530TIP3 OH230163 4.910 3.729 2.332 0.1455 0.6090 -0.0783 24530TIP3 H130164 4.997 3.710 2.299 0.2890 0.1034 0.5817 24530TIP3 H230165 4.879 3.802 2.278 0.4655 -0.0427 -1.1575 24531TIP3 OH230166 10.267 10.532 2.917 -0.2341 -0.4153 -0.0082 24531TIP3 H130167 10.266 10.620 2.880 1.3205 -0.7408 -0.9176 24531TIP3 H230168 10.222 10.478 2.851 -2.2212 -0.1522 1.0733 24532TIP3 OH230169 5.995 3.270 9.553 0.2547 0.4833 -0.1151 24532TIP3 H130170 6.060 3.327 9.510 0.0516 0.6568 -0.1936 24532TIP3 H230171 5.944 3.329 9.608 -0.2169 0.4464 -0.5039 24533TIP3 OH230172 10.278 2.150 12.152 -0.3947 -0.4742 0.0605 24533TIP3 H130173 10.200 2.197 12.183 -0.1705 -0.8521 1.2421 24533TIP3 H230174 10.321 2.212 12.093 -1.6959 -0.3400 -0.7780 24534TIP3 OH230175 10.277 10.775 11.332 -0.7998 0.1211 -0.0474 24534TIP3 H130176 10.267 10.692 11.284 0.1834 0.7209 -1.3346 24534TIP3 H230177 10.296 10.748 11.422 -1.2509 -1.0397 -0.2801 24535TIP3 OH230178 3.010 9.533 1.111 -0.4569 0.2284 -0.1035 24535TIP3 H130179 3.105 9.539 1.102 -0.3530 -0.1215 0.7108 24535TIP3 H230180 2.997 9.476 1.186 -1.3066 1.3427 0.6166 24536TIP3 OH230181 7.161 8.791 2.596 -0.1502 -0.3440 -0.1050 24536TIP3 H130182 7.114 8.872 2.617 1.4453 0.8501 -0.8638 24536TIP3 H230183 7.179 8.799 2.502 0.2602 -1.4707 -0.1273 24537TIP3 OH230184 4.039 3.712 12.720 -0.3119 0.4239 0.2936 24537TIP3 H130185 4.070 3.758 12.642 -0.0402 -0.3254 -0.0431 24537TIP3 H230186 4.063 3.770 12.792 2.3992 -0.3402 0.1150 24538TIP3 OH230187 11.265 3.410 3.879 -0.0205 0.5276 -0.0779 24538TIP3 H130188 11.242 3.348 3.948 -0.9731 -0.9974 -1.6786 24538TIP3 H230189 11.337 3.369 3.832 0.3113 1.3270 -0.2810 24539TIP3 OH230190 10.001 6.360 9.934 -0.2138 -0.1497 0.1922 24539TIP3 H130191 9.974 6.303 10.006 0.5827 -0.7749 0.0100 24539TIP3 H230192 9.919 6.395 9.899 -0.5848 0.6092 1.7554 24540TIP3 OH230193 3.726 7.324 4.319 0.1483 0.1209 0.3898 24540TIP3 H130194 3.638 7.295 4.293 -0.4420 1.1433 1.1859 24540TIP3 H230195 3.746 7.395 4.258 -0.0491 0.6252 0.9068 24541TIP3 OH230196 0.685 0.327 0.916 -0.7880 -0.0326 -0.1387 24541TIP3 H130197 0.718 0.238 0.907 -2.0298 -0.5841 0.5081 24541TIP3 H230198 0.660 0.353 0.828 0.5108 0.0746 -0.4958 24542TIP3 OH230199 10.454 8.836 1.230 0.2771 0.1616 -0.0473 24542TIP3 H130200 10.431 8.770 1.295 1.4438 0.0368 0.2772 24542TIP3 H230201 10.453 8.789 1.146 -0.6987 0.1907 -0.0532 24543TIP3 OH230202 0.821 7.635 12.528 -0.5549 -0.4626 0.0071 24543TIP3 H130203 0.856 7.719 12.501 -0.6631 -0.3341 0.2610 24543TIP3 H230204 0.804 7.645 12.622 -0.4257 -0.8165 0.0705 24544TIP3 OH230205 6.774 10.020 12.311 -0.8329 0.0991 -0.1662 24544TIP3 H130206 6.849 10.050 12.260 -1.5972 1.3903 -0.5641 24544TIP3 H230207 6.802 10.028 12.402 -0.2390 -0.1098 -0.3251 24545TIP3 OH230208 10.626 3.287 1.885 -0.1398 -0.3876 0.1266 24545TIP3 H130209 10.632 3.364 1.829 -0.3901 -0.3985 0.0817 24545TIP3 H230210 10.550 3.239 1.851 0.3006 -0.8971 -0.1547 24546TIP3 OH230211 4.641 10.219 12.078 -0.1544 0.0185 -0.1019 24546TIP3 H130212 4.630 10.310 12.053 -0.0899 0.2329 0.6448 24546TIP3 H230213 4.564 10.198 12.130 0.0953 -0.1864 0.1914 24547TIP3 OH230214 2.922 10.352 3.066 -0.2361 -0.0728 -0.7592 24547TIP3 H130215 2.902 10.441 3.094 0.1552 0.0222 -0.7758 24547TIP3 H230216 3.017 10.349 3.061 -0.2245 -0.6085 -0.3747 24548TIP3 OH230217 0.071 9.912 4.512 -0.0443 -0.1555 0.2098 24548TIP3 H130218 0.008 9.968 4.557 0.6546 1.5784 -0.8861 24548TIP3 H230219 0.148 9.912 4.570 -0.5985 -1.3519 0.9924 24549TIP3 OH230220 10.146 1.277 3.613 -0.0022 -0.0100 0.2009 24549TIP3 H130221 10.177 1.364 3.637 -0.8887 -0.1324 1.9533 24549TIP3 H230222 10.183 1.219 3.680 -1.1687 -0.6346 0.3318 24550TIP3 OH230223 9.852 7.971 12.802 0.1106 -0.0583 -0.4970 24550TIP3 H130224 9.826 8.060 12.828 -0.1193 -0.5294 0.9554 24550TIP3 H230225 9.769 7.927 12.784 -0.0802 -0.9214 2.0419 24551TIP3 OH230226 10.781 5.902 9.750 -0.4065 -0.2668 -0.4801 24551TIP3 H130227 10.848 5.893 9.818 0.7153 2.4816 -1.0612 24551TIP3 H230228 10.755 5.994 9.754 -2.1596 -0.6061 -2.1362 24552TIP3 OH230229 0.994 7.236 3.277 -0.4107 -0.2156 -0.3926 24552TIP3 H130230 1.083 7.221 3.245 -0.1208 -2.0065 1.0855 24552TIP3 H230231 0.998 7.323 3.318 0.3645 0.1601 -1.2167 24553TIP3 OH230232 1.799 11.168 2.514 -0.4923 0.2165 0.3930 24553TIP3 H130233 1.711 11.165 2.476 0.0110 0.5053 -0.8575 24553TIP3 H230234 1.790 11.126 2.599 -1.4068 -1.7387 -0.5912 24554TIP3 OH230235 9.342 1.827 10.011 -0.1917 0.5559 0.3665 24554TIP3 H130236 9.436 1.843 10.016 -0.3818 1.5994 0.9597 24554TIP3 H230237 9.304 1.885 10.077 -1.1754 -0.5907 0.8516 24555TIP3 OH230238 3.759 0.002 12.517 -0.7139 -0.4253 0.2127 24555TIP3 H130239 3.759 0.098 12.517 -1.7898 -0.3983 1.3614 24555TIP3 H230240 3.821 -0.021 12.587 -1.1312 -0.5460 0.5460 24556TIP3 OH230241 3.048 6.016 1.560 -0.5312 0.6835 -0.5302 24556TIP3 H130242 3.106 5.960 1.611 -1.7473 -1.1514 -1.0465 24556TIP3 H230243 3.098 6.037 1.481 0.1370 0.8057 -0.0837 24557TIP3 OH230244 10.498 3.010 1.357 0.2795 0.2139 0.6875 24557TIP3 H130245 10.417 3.057 1.377 -0.0529 -0.3195 0.6154 24557TIP3 H230246 10.549 3.071 1.304 0.2909 0.8730 1.4450 24558TIP3 OH230247 1.501 0.855 13.392 0.0638 0.1377 -0.3635 24558TIP3 H130248 1.497 0.919 13.321 -1.7622 1.0852 0.5275 24558TIP3 H230249 1.502 0.908 13.472 0.9276 -0.9294 0.3663 24559TIP3 OH230250 5.255 11.628 4.788 -0.5156 -0.1641 -0.0614 24559TIP3 H130251 5.341 11.651 4.823 -1.1049 -0.1944 1.4668 24559TIP3 H230252 5.255 11.532 4.785 -1.5530 -0.3413 2.8864 24560TIP3 OH230253 5.733 0.904 12.667 0.1288 0.2938 -0.1305 24560TIP3 H130254 5.823 0.936 12.664 -0.6383 2.9716 1.3562 24560TIP3 H230255 5.684 0.975 12.709 -2.7192 -0.9739 -1.0169 24561TIP3 OH230256 11.365 5.403 12.724 0.3915 -0.0569 0.2030 24561TIP3 H130257 11.433 5.443 12.670 -0.2920 -0.6835 -1.2007 24561TIP3 H230258 11.382 5.309 12.719 -0.3620 -0.2011 0.1053 24562TIP3 OH230259 7.940 4.196 11.656 -0.1021 0.1265 0.1319 24562TIP3 H130260 8.000 4.123 11.667 -0.1209 0.4266 3.1384 24562TIP3 H230261 7.988 4.260 11.604 0.0549 -1.7706 -2.2150 24563TIP3 OH230262 10.111 0.978 13.137 -0.2425 -0.5954 -0.4716 24563TIP3 H130263 10.172 0.978 13.063 -2.7266 -1.4914 -2.7013 24563TIP3 H230264 10.052 0.905 13.119 -1.5570 -0.2277 1.9212 24564TIP3 OH230265 10.907 7.157 11.757 -0.3683 -0.0073 0.3459 24564TIP3 H130266 10.885 7.236 11.708 -2.2824 0.9240 2.5001 24564TIP3 H230267 10.915 7.186 11.847 1.8524 -1.8399 0.8175 24565TIP3 OH230268 1.581 0.309 9.816 -0.0772 0.1181 0.1670 24565TIP3 H130269 1.498 0.263 9.821 -1.4033 2.3897 0.6610 24565TIP3 H230270 1.568 0.375 9.748 2.5415 -1.5840 -2.2445 24566TIP3 OH230271 8.343 9.263 12.731 -0.1038 0.2577 -0.1288 24566TIP3 H130272 8.322 9.294 12.819 -0.9785 1.4585 -0.7229 24566TIP3 H230273 8.437 9.282 12.720 -0.0678 0.3982 0.4256 24567TIP3 OH230274 4.129 4.620 10.670 -0.1701 -0.3627 -0.0822 24567TIP3 H130275 4.060 4.678 10.702 -0.6173 -1.6050 1.3649 24567TIP3 H230276 4.107 4.606 10.578 -0.3305 1.3189 -0.3351 24568TIP3 OH230277 7.098 11.349 9.115 -0.3317 0.4855 0.6344 24568TIP3 H130278 7.020 11.344 9.169 -0.8905 -0.8590 -0.2333 24568TIP3 H230279 7.069 11.394 9.035 0.1575 1.2955 0.9040 24569TIP3 OH230280 8.682 1.569 9.280 0.0069 0.2684 0.2108 24569TIP3 H130281 8.651 1.655 9.306 0.4315 1.2094 -2.1555 24569TIP3 H230282 8.778 1.576 9.280 0.1038 -0.6577 1.3023 24570TIP3 OH230283 9.504 8.065 12.638 0.1588 -0.1091 0.1435 24570TIP3 H130284 9.506 8.076 12.733 0.2678 -0.0606 0.1363 24570TIP3 H230285 9.535 8.148 12.603 -1.0434 0.3161 0.0314 24571TIP3 OH230286 0.448 1.405 12.235 -0.6407 -0.2146 0.3608 24571TIP3 H130287 0.488 1.444 12.313 -0.5442 0.4486 -0.0055 24571TIP3 H230288 0.442 1.312 12.255 2.7711 -0.6867 -0.2385 24572TIP3 OH230289 7.838 5.797 10.181 -0.2343 -0.8224 -0.2869 24572TIP3 H130290 7.752 5.769 10.150 -0.2548 0.1205 -1.1569 24572TIP3 H230291 7.895 5.790 10.105 -0.8968 4.2274 -1.6425 24573TIP3 OH230292 0.090 3.809 1.549 -0.1744 -0.0906 0.1119 24573TIP3 H130293 0.050 3.817 1.635 1.1241 -0.7594 0.8071 24573TIP3 H230294 0.126 3.720 1.548 0.8708 0.3218 -0.6517 24574TIP3 OH230295 9.294 10.229 11.205 -0.1644 0.3203 -0.1544 24574TIP3 H130296 9.296 10.203 11.113 2.2112 1.8852 -0.6363 24574TIP3 H230297 9.234 10.303 11.209 -1.7808 -0.9492 -0.0211 24575TIP3 OH230298 0.413 10.542 1.918 0.3080 0.3015 0.3717 24575TIP3 H130299 0.418 10.531 1.823 -0.0557 -0.6596 0.4464 24575TIP3 H230300 0.378 10.630 1.930 2.4993 1.3254 -0.3212 24576TIP3 OH230301 7.425 0.704 10.269 -0.1642 -0.6368 0.5523 24576TIP3 H130302 7.497 0.688 10.209 0.3223 -0.9633 1.2043 24576TIP3 H230303 7.347 0.672 10.223 0.1806 -0.7484 0.0444 24577TIP3 OH230304 8.414 5.683 13.247 0.4256 -0.5838 -0.3814 24577TIP3 H130305 8.432 5.777 13.250 1.7907 -0.8112 -0.8278 24577TIP3 H230306 8.377 5.669 13.160 -1.0198 -0.2842 0.1494 24578TIP3 OH230307 6.266 8.381 9.895 1.0498 -0.0696 -0.0601 24578TIP3 H130308 6.299 8.453 9.842 0.0926 0.0640 -0.4977 24578TIP3 H230309 6.179 8.363 9.860 -0.1015 0.7656 2.1912 24579TIP3 OH230310 2.138 7.484 3.194 0.3267 -0.2389 0.6085 24579TIP3 H130311 2.151 7.437 3.111 0.1977 0.3495 0.2467 24579TIP3 H230312 2.044 7.474 3.213 0.2353 0.1345 0.3655 24580TIP3 OH230313 0.641 0.943 1.776 -0.2667 0.3027 0.0867 24580TIP3 H130314 0.546 0.932 1.765 -0.1727 0.6106 -1.1537 24580TIP3 H230315 0.662 1.021 1.726 0.8362 -0.4795 -0.7038 24581TIP3 OH230316 10.586 10.202 3.089 0.1598 0.1712 -0.1226 24581TIP3 H130317 10.577 10.145 3.166 -0.4116 1.7817 1.0624 24581TIP3 H230318 10.497 10.235 3.074 1.0117 3.7524 1.6897 24582TIP3 OH230319 0.662 3.162 11.835 0.7437 -0.6509 -0.2204 24582TIP3 H130320 0.665 3.075 11.874 -0.0696 -0.3044 0.6426 24582TIP3 H230321 0.748 3.200 11.856 0.4390 -0.5922 0.9649 24583TIP3 OH230322 1.663 0.450 11.785 -0.3357 0.0028 0.0957 24583TIP3 H130323 1.729 0.385 11.807 0.9489 1.5076 0.9208 24583TIP3 H230324 1.619 0.415 11.708 0.2995 -1.8170 0.5206 24584TIP3 OH230325 1.888 6.581 12.695 0.0776 0.1270 -0.3644 24584TIP3 H130326 1.926 6.567 12.782 2.1088 0.3032 -1.1684 24584TIP3 H230327 1.794 6.582 12.710 0.3462 -0.5728 1.7274 24585TIP3 OH230328 9.250 0.895 9.326 -0.3441 -0.0192 0.1900 24585TIP3 H130329 9.280 0.889 9.417 -1.6890 1.8684 0.8127 24585TIP3 H230330 9.166 0.849 9.325 1.4384 -3.6248 -1.1171 24586TIP3 OH230331 6.561 8.961 13.538 0.4367 0.0074 0.4644 24586TIP3 H130332 6.545 8.994 13.626 -3.0374 1.5745 -0.5712 24586TIP3 H230333 6.619 9.027 13.498 0.1195 0.5445 0.8751 24587TIP3 OH230334 11.287 6.867 10.329 -0.2901 -0.2250 0.4177 24587TIP3 H130335 11.379 6.841 10.319 0.1368 1.6971 -1.3967 24587TIP3 H230336 11.278 6.888 10.422 1.1720 -0.2726 0.5977 24588TIP3 OH230337 6.805 8.468 13.359 -0.2787 -0.0864 0.1077 24588TIP3 H130338 6.832 8.377 13.365 -0.2680 -0.0669 0.3794 24588TIP3 H230339 6.878 8.518 13.396 -0.5732 -0.0169 0.6055 24589TIP3 OH230340 8.103 5.484 11.514 -0.0054 0.0301 -0.7188 24589TIP3 H130341 8.037 5.501 11.447 1.0455 0.5324 -1.6522 24589TIP3 H230342 8.099 5.560 11.572 -2.7954 -1.5633 1.4963 24590TIP3 OH230343 8.190 2.878 3.774 0.5757 0.0039 0.4756 24590TIP3 H130344 8.170 2.962 3.734 -2.1240 -0.5464 0.4764 24590TIP3 H230345 8.197 2.816 3.701 -0.4138 -0.2763 0.5995 24591TIP3 OH230346 5.610 11.491 1.361 -0.0667 0.3849 -0.0178 24591TIP3 H130347 5.652 11.557 1.417 -0.0148 0.0031 0.4021 24591TIP3 H230348 5.540 11.455 1.415 -1.4819 1.5819 -1.0007 24592TIP3 OH230349 10.694 7.827 1.346 1.0103 0.6637 -0.7351 24592TIP3 H130350 10.654 7.776 1.276 -0.0732 0.8976 -0.3053 24592TIP3 H230351 10.788 7.812 1.336 0.8271 0.1333 -1.7955 24593TIP3 OH230352 5.701 4.022 1.182 -0.0987 -0.4815 0.3974 24593TIP3 H130353 5.750 3.940 1.188 1.3212 0.3914 1.6757 24593TIP3 H230354 5.627 4.010 1.241 0.8251 -0.4360 1.6287 24594TIP3 OH230355 5.846 1.769 9.372 1.0970 -0.2663 -0.1169 24594TIP3 H130356 5.933 1.800 9.346 0.5297 0.5221 -1.1615 24594TIP3 H230357 5.845 1.676 9.348 1.7123 -0.3221 0.0710 24595TIP3 OH230358 5.240 0.675 1.097 0.0723 0.4375 0.0563 24595TIP3 H130359 5.318 0.699 1.148 -1.4171 -1.8098 3.7762 24595TIP3 H230360 5.177 0.744 1.117 0.5802 1.5693 -1.9460 24596TIP3 OH230361 7.715 8.688 3.139 0.2315 -0.2092 0.6803 24596TIP3 H130362 7.748 8.776 3.160 3.2097 -1.2846 0.9986 24596TIP3 H230363 7.674 8.658 3.220 1.1397 0.0942 1.2670 24597TIP3 OH230364 8.875 11.436 10.059 0.3593 0.3445 -0.2566 24597TIP3 H130365 8.970 11.439 10.071 0.0586 1.2952 3.3035 24597TIP3 H230366 8.844 11.515 10.102 -2.0923 -0.1947 -0.9076 24598TIP3 OH230367 7.356 8.279 3.019 0.3579 0.1312 -0.1181 24598TIP3 H130368 7.426 8.214 3.029 -0.5073 -0.9385 -0.7706 24598TIP3 H230369 7.395 8.350 2.968 0.7083 -0.8778 -1.2905 24599TIP3 OH230370 5.572 7.570 4.352 -0.4976 -0.0922 -0.2055 24599TIP3 H130371 5.477 7.566 4.343 -0.5543 -2.1517 0.8173 24599TIP3 H230372 5.597 7.486 4.390 1.5659 1.0302 1.1411 24600TIP3 OH230373 9.519 5.473 1.862 1.0368 0.8704 0.1052 24600TIP3 H130374 9.583 5.431 1.805 0.7665 0.5596 0.0235 24600TIP3 H230375 9.486 5.547 1.812 -1.4240 -1.1139 -1.4507 24601TIP3 OH230376 5.527 6.900 10.610 0.2438 0.0843 0.1233 24601TIP3 H130377 5.524 6.857 10.695 0.2540 -0.0067 0.0784 24601TIP3 H230378 5.611 6.945 10.608 0.8425 -1.0260 -0.3760 24602TIP3 OH230379 10.373 2.064 9.923 -0.7252 0.0113 0.0226 24602TIP3 H130380 10.438 2.106 9.981 0.0397 0.0284 -0.8160 24602TIP3 H230381 10.294 2.117 9.933 -1.1625 -0.9943 2.3379 24603TIP3 OH230382 0.513 10.797 13.025 -0.6533 -0.1205 0.7994 24603TIP3 H130383 0.494 10.770 13.115 0.2385 -1.2221 0.6860 24603TIP3 H230384 0.470 10.731 12.971 -0.8640 0.3235 0.4156 24604TIP3 OH230385 8.363 7.539 8.502 0.0648 -0.1275 -0.4439 24604TIP3 H130386 8.455 7.563 8.499 0.3214 -0.5121 2.1842 24604TIP3 H230387 8.362 7.445 8.490 0.0160 -0.1059 -0.6031 24605TIP3 OH230388 4.453 8.826 11.271 -0.2678 -0.3416 0.1564 24605TIP3 H130389 4.383 8.862 11.216 -0.4008 -0.7576 0.0513 24605TIP3 H230390 4.422 8.739 11.294 0.1153 -0.4382 0.3031 24606TIP3 OH230391 9.082 7.133 11.584 -0.3718 0.1398 0.5402 24606TIP3 H130392 9.117 7.195 11.648 -0.8234 -0.7591 1.7005 24606TIP3 H230393 9.081 7.181 11.502 1.6876 0.8366 0.8753 24607TIP3 OH230394 9.137 7.279 13.073 -0.4902 0.0376 -0.3444 24607TIP3 H130395 9.057 7.332 13.074 -0.6645 -0.1567 -1.6207 24607TIP3 H230396 9.201 7.330 13.122 -1.8942 -0.6815 2.4800 24608TIP3 OH230397 5.568 5.449 3.492 0.0791 -0.5416 -0.4408 24608TIP3 H130398 5.660 5.426 3.477 -0.1266 -1.2925 -0.5829 24608TIP3 H230399 5.536 5.381 3.551 0.3810 1.3437 2.0320 24609TIP3 OH230400 7.592 0.262 10.928 -0.5723 -0.2702 -0.2846 24609TIP3 H130401 7.528 0.242 10.996 0.5260 0.1269 0.9100 24609TIP3 H230402 7.564 0.347 10.893 0.2829 0.7799 1.4858 24610TIP3 OH230403 2.375 6.084 0.168 0.2108 -0.1970 0.1003 24610TIP3 H130404 2.322 6.144 0.220 0.4303 0.0492 0.0448 24610TIP3 H230405 2.396 6.012 0.227 -1.2080 -0.9191 -0.2250 24611TIP3 OH230406 5.640 4.820 12.773 0.5759 -0.2934 0.1812 24611TIP3 H130407 5.649 4.898 12.828 0.7312 0.3435 -0.7186 24611TIP3 H230408 5.633 4.747 12.835 -0.1276 0.4912 1.0503 24612TIP3 OH230409 7.631 7.585 9.743 -0.0569 0.2016 -0.0035 24612TIP3 H130410 7.695 7.602 9.673 -0.9128 -0.8629 -1.0975 24612TIP3 H230411 7.621 7.670 9.787 0.4470 0.9301 -1.2282 24613TIP3 OH230412 8.463 0.026 0.055 -0.2705 -0.3488 -0.4788 24613TIP3 H130413 8.512 0.025 0.137 0.3418 1.3249 -0.7891 24613TIP3 H230414 8.423 0.113 0.052 -0.5238 -0.4886 -1.8231 24614TIP3 OH230415 6.945 9.711 9.947 0.7539 -0.3451 -0.1868 24614TIP3 H130416 6.899 9.788 9.912 1.4994 0.4896 0.5964 24614TIP3 H230417 6.883 9.671 10.007 0.3182 -0.4309 -0.6848 24615TIP3 OH230418 8.659 6.861 4.199 -0.1765 0.0765 -0.1931 24615TIP3 H130419 8.593 6.814 4.147 -2.5694 2.7596 0.2032 24615TIP3 H230420 8.718 6.899 4.134 0.2965 -1.3145 -0.6156 24616TIP3 OH230421 1.830 11.422 0.393 -0.5138 -0.6798 0.3069 24616TIP3 H130422 1.916 11.464 0.391 -0.8429 -0.0131 -0.1989 24616TIP3 H230423 1.849 11.330 0.408 0.3584 -0.7109 -0.8391 24617TIP3 OH230424 6.856 4.143 9.585 0.1729 -0.0450 -0.2054 24617TIP3 H130425 6.900 4.073 9.538 -1.1852 0.6140 -2.6597 24617TIP3 H230426 6.877 4.222 9.536 -1.1117 0.7292 0.4241 24618TIP3 OH230427 9.374 4.323 9.664 -0.1290 0.1772 0.4241 24618TIP3 H130428 9.382 4.370 9.746 2.8707 0.0422 0.3059 24618TIP3 H230429 9.388 4.389 9.596 -2.1585 0.2110 -0.0190 24619TIP3 OH230430 10.565 8.663 3.230 -1.1147 0.6989 0.2950 24619TIP3 H130431 10.548 8.755 3.209 0.4197 1.3050 1.5122 24619TIP3 H230432 10.573 8.661 3.325 -2.8146 -1.0446 0.4671 24620TIP3 OH230433 10.853 7.359 11.292 -0.0296 0.1741 -0.2042 24620TIP3 H130434 10.879 7.403 11.211 -1.6134 0.8402 -0.3760 24620TIP3 H230435 10.771 7.314 11.270 -0.6402 0.6115 1.0932 24621TIP3 OH230436 0.943 4.871 12.296 -0.2328 0.3627 -0.5469 24621TIP3 H130437 1.023 4.915 12.324 0.2530 -0.0964 -1.1944 24621TIP3 H230438 0.963 4.838 12.209 -0.1118 -2.2565 0.3842 24622TIP3 OH230439 6.536 8.552 11.894 -0.1906 -0.2476 -0.0714 24622TIP3 H130440 6.453 8.505 11.901 0.5324 -1.8311 -1.5555 24622TIP3 H230441 6.552 8.585 11.983 -0.2596 -3.6996 1.3729 24623TIP3 OH230442 5.892 10.858 8.839 -0.0167 -0.3337 -0.1410 24623TIP3 H130443 5.929 10.920 8.777 -1.2362 -0.8990 -1.4863 24623TIP3 H230444 5.916 10.772 8.803 0.1243 -0.6704 0.7310 24624TIP3 OH230445 8.903 3.686 12.565 0.0176 0.1411 0.0273 24624TIP3 H130446 8.956 3.611 12.590 1.9091 1.2184 -0.5854 24624TIP3 H230447 8.862 3.659 12.483 0.3623 -0.3656 0.0163 24625TIP3 OH230448 5.502 10.409 13.328 -0.3238 -0.5428 0.4985 24625TIP3 H130449 5.426 10.352 13.339 0.4019 -1.6796 -0.1553 24625TIP3 H230450 5.523 10.440 13.416 -1.7430 0.0880 0.6460 24626TIP3 OH230451 1.701 1.695 0.510 0.6737 0.3180 -0.4667 24626TIP3 H130452 1.633 1.637 0.475 0.6361 -0.3660 0.6895 24626TIP3 H230453 1.653 1.770 0.544 0.6311 0.5328 -0.9910 24627TIP3 OH230454 10.836 7.223 3.685 -0.0140 -0.1570 -0.3334 24627TIP3 H130455 10.917 7.230 3.735 1.4125 -1.2202 -2.3485 24627TIP3 H230456 10.783 7.298 3.713 2.3381 1.5192 -0.1038 24628TIP3 OH230457 2.278 1.300 10.247 -0.8230 -0.1120 0.8731 24628TIP3 H130458 2.190 1.336 10.241 -0.9725 -0.6697 -0.5621 24628TIP3 H230459 2.279 1.227 10.185 0.3330 -0.7814 1.6445 24629TIP3 OH230460 2.499 10.235 10.793 -0.0613 0.0254 -0.5628 24629TIP3 H130461 2.463 10.275 10.714 0.0572 0.8490 -0.2051 24629TIP3 H230462 2.566 10.296 10.824 -2.1289 1.2514 1.8430 24630TIP3 OH230463 0.744 5.274 11.081 -0.0167 0.1459 0.0902 24630TIP3 H130464 0.773 5.320 11.160 -1.6688 1.4401 -0.0142 24630TIP3 H230465 0.663 5.317 11.056 -0.1260 -0.9842 -1.6903 24631TIP3 OH230466 2.402 3.299 9.278 -0.5107 -0.2325 0.2138 24631TIP3 H130467 2.355 3.359 9.337 -0.0575 0.0184 0.3307 24631TIP3 H230468 2.489 3.339 9.269 0.3345 -1.6423 1.5116 24632TIP3 OH230469 8.640 1.663 11.227 0.8623 0.2263 0.1383 24632TIP3 H130470 8.625 1.710 11.144 -0.5127 -4.0722 -2.3330 24632TIP3 H230471 8.564 1.684 11.280 1.1542 2.0864 -0.0980 24633TIP3 OH230472 9.007 6.535 3.976 -0.2494 0.3135 -0.2132 24633TIP3 H130473 9.033 6.565 4.063 0.1128 0.8384 -0.4986 24633TIP3 H230474 9.002 6.439 3.985 -0.4434 0.3767 0.4412 24634TIP3 OH230475 7.326 1.419 8.945 0.1932 -0.0891 0.4956 24634TIP3 H130476 7.357 1.429 8.855 -0.9176 -0.9119 -0.0042 24634TIP3 H230477 7.399 1.375 8.990 0.7283 0.2597 -0.0114 24635TIP3 OH230478 0.550 6.185 12.816 0.2265 0.1073 0.5235 24635TIP3 H130479 0.502 6.266 12.802 0.6962 0.4015 0.6151 24635TIP3 H230480 0.635 6.212 12.850 -0.1324 -0.4822 1.9754 24636TIP3 OH230481 6.354 6.366 0.674 -0.5078 0.4951 0.3021 24636TIP3 H130482 6.423 6.432 0.666 -1.1248 1.2013 0.6848 24636TIP3 H230483 6.323 6.375 0.764 -0.9240 0.0042 0.2068 24637TIP3 OH230484 0.841 7.508 11.997 -0.4137 0.1720 0.0485 24637TIP3 H130485 0.873 7.423 11.967 2.5912 0.9412 0.7727 24637TIP3 H230486 0.842 7.502 12.092 0.9762 1.3324 0.1454 24638TIP3 OH230487 3.672 7.596 9.183 -0.2069 0.0732 -0.4774 24638TIP3 H130488 3.650 7.666 9.121 1.7766 0.1705 -1.1444 24638TIP3 H230489 3.604 7.602 9.250 -0.7421 1.9000 -1.1067 24639TIP3 OH230490 5.619 2.647 1.520 0.1321 0.8710 -0.2837 24639TIP3 H130491 5.612 2.658 1.425 0.0633 0.3981 -0.3355 24639TIP3 H230492 5.543 2.693 1.556 -1.1292 -0.8811 -0.5959 24640TIP3 OH230493 9.255 4.966 11.407 0.0219 -0.3468 -0.2707 24640TIP3 H130494 9.270 5.003 11.320 0.2674 -0.3543 -0.2326 24640TIP3 H230495 9.206 4.886 11.390 -1.2193 0.3958 -0.2998 24641TIP3 OH230496 6.776 2.268 11.251 -0.1918 -0.6359 0.2644 24641TIP3 H130497 6.704 2.307 11.202 0.7175 -0.5557 -1.0719 24641TIP3 H230498 6.735 2.231 11.329 -1.3882 1.0379 0.4748 24642TIP3 OH230499 9.338 3.142 10.912 0.5589 0.2935 0.6048 24642TIP3 H130500 9.323 3.232 10.940 1.0536 0.6739 -0.3038 24642TIP3 H230501 9.377 3.150 10.825 -1.8296 -0.8612 -0.6640 24643TIP3 OH230502 6.446 8.328 2.877 0.1186 -0.0482 -0.2518 24643TIP3 H130503 6.480 8.242 2.851 0.2906 -0.4748 1.2747 24643TIP3 H230504 6.424 8.318 2.969 -2.5347 0.7500 -0.7148 24644TIP3 OH230505 9.160 9.011 12.846 -0.0383 0.7400 -0.1081 24644TIP3 H130506 9.082 9.003 12.790 -1.5240 1.8683 1.6903 24644TIP3 H230507 9.187 9.102 12.836 -0.0766 0.8442 0.6951 24645TIP3 OH230508 2.972 4.302 0.916 0.5446 0.1332 0.0297 24645TIP3 H130509 2.890 4.347 0.937 0.9453 1.2372 -0.7262 24645TIP3 H230510 3.035 4.335 0.980 0.0972 -1.8236 1.5843 24646TIP3 OH230511 4.138 1.007 9.277 0.1498 0.7665 -0.4455 24646TIP3 H130512 4.175 1.033 9.362 2.1273 1.5371 -1.4776 24646TIP3 H230513 4.102 1.088 9.241 2.7296 1.3609 -1.9235 24647TIP3 OH230514 10.317 9.495 12.097 -0.2455 -0.4177 -0.1751 24647TIP3 H130515 10.388 9.470 12.038 -0.3507 -0.1241 -0.4309 24647TIP3 H230516 10.320 9.591 12.098 -1.9426 -0.3052 -1.8226 24648TIP3 OH230517 5.078 10.092 9.988 0.1066 -0.0292 0.0129 24648TIP3 H130518 5.008 10.090 10.054 2.0861 -1.4950 2.1946 24648TIP3 H230519 5.123 10.009 9.998 1.8987 0.6743 -1.6598 24649TIP3 OH230520 11.082 2.140 12.016 -0.4478 -0.2678 -0.1064 24649TIP3 H130521 11.095 2.198 11.941 -1.4808 0.1052 -0.0039 24649TIP3 H230522 11.165 2.145 12.064 -0.2631 0.5499 -0.4922 24650TIP3 OH230523 5.851 9.437 1.839 0.2753 0.0945 -0.2205 24650TIP3 H130524 5.906 9.359 1.838 -0.8407 -0.7483 1.0912 24650TIP3 H230525 5.765 9.407 1.867 -0.1591 1.7972 0.4503 24651TIP3 OH230526 1.966 0.756 12.254 -0.1605 -0.6440 -0.1349 24651TIP3 H130527 1.975 0.850 12.270 -1.4951 -0.5412 0.0885 24651TIP3 H230528 1.872 0.739 12.261 -0.5590 -1.2613 -4.2751 24652TIP3 OH230529 3.131 4.853 4.155 0.7554 -0.0488 0.1880 24652TIP3 H130530 3.085 4.798 4.091 0.9314 -0.7446 0.6499 24652TIP3 H230531 3.061 4.902 4.199 0.7104 1.3344 -1.3208 24653TIP3 OH230532 8.488 5.810 11.432 -0.7796 0.2328 -0.2224 24653TIP3 H130533 8.579 5.815 11.401 -0.7772 2.2723 -0.0524 24653TIP3 H230534 8.437 5.789 11.354 -0.2351 -0.1589 -0.4778 24654TIP3 OH230535 3.807 11.231 10.821 0.3111 -0.4072 0.8460 24654TIP3 H130536 3.827 11.188 10.738 -0.4619 -1.4745 1.1983 24654TIP3 H230537 3.732 11.287 10.801 1.0623 0.5139 0.4881 24655TIP3 OH230538 8.091 7.710 4.763 -0.3763 -0.1537 0.4900 24655TIP3 H130539 8.038 7.678 4.837 0.3481 -3.0140 -0.1099 24655TIP3 H230540 8.165 7.755 4.804 -2.2175 2.3706 1.3524 24656TIP3 OH230541 11.409 10.624 2.489 0.6289 -0.4609 0.3786 24656TIP3 H130542 11.389 10.596 2.579 2.1888 -0.1282 0.8585 24656TIP3 H230543 11.324 10.649 2.453 0.2913 3.5519 3.1973 24657TIP3 OH230544 9.038 2.584 12.360 0.0521 0.2960 0.1351 24657TIP3 H130545 9.102 2.602 12.291 0.0011 1.2546 0.3249 24657TIP3 H230546 9.076 2.624 12.438 -0.8864 1.0999 0.2015 24658TIP3 OH230547 8.720 7.237 12.726 0.0591 0.2739 -0.9725 24658TIP3 H130548 8.814 7.227 12.741 0.1183 2.6521 0.7055 24658TIP3 H230549 8.712 7.316 12.673 -1.0165 0.4917 -0.5183 24659TIP3 OH230550 5.964 0.605 1.395 -0.0889 -0.0537 0.4129 24659TIP3 H130551 5.933 0.621 1.484 -0.5055 -2.1344 0.6892 24659TIP3 H230552 5.904 0.655 1.339 0.7734 2.0822 1.2899 24660TIP3 OH230553 5.345 8.971 10.361 0.0338 -0.2421 -0.6394 24660TIP3 H130554 5.421 8.986 10.417 -1.3005 1.0144 0.9385 24660TIP3 H230555 5.339 8.876 10.354 -0.2637 -0.5415 2.2151 24661TIP3 OH230556 4.735 5.493 1.682 0.1972 -0.4155 -0.2043 24661TIP3 H130557 4.824 5.461 1.667 -0.2354 -1.9926 0.4299 24661TIP3 H230558 4.696 5.429 1.742 -2.0486 -0.9336 -2.0745 24662TIP3 OH230559 8.029 10.372 8.589 0.2586 0.6373 0.1399 24662TIP3 H130560 8.089 10.396 8.519 0.1008 1.1171 0.1700 24662TIP3 H230561 8.060 10.286 8.618 -0.9282 -0.5798 -1.9304 24663TIP3 OH230562 7.394 2.012 11.060 -0.4236 -0.2693 0.3368 24663TIP3 H130563 7.305 2.013 11.096 -0.7072 0.0983 -0.3388 24663TIP3 H230564 7.413 2.104 11.041 -0.0435 -0.3858 0.1466 24664TIP3 OH230565 8.399 10.826 4.228 0.3418 0.2187 0.3700 24664TIP3 H130566 8.375 10.861 4.142 -0.7009 0.6748 0.8194 24664TIP3 H230567 8.346 10.876 4.290 1.5994 0.3910 1.3524 24665TIP3 OH230568 6.188 1.422 11.922 -0.1064 -0.0802 -0.1765 24665TIP3 H130569 6.254 1.432 11.854 0.3701 -1.5967 0.0289 24665TIP3 H230570 6.221 1.352 11.978 -0.8054 0.6756 1.2428 24666TIP3 OH230571 8.853 3.448 10.168 0.0868 -0.8462 -0.0774 24666TIP3 H130572 8.901 3.515 10.216 1.2741 -0.8366 -1.2422 24666TIP3 H230573 8.873 3.464 10.076 -2.2582 -0.7707 -0.6355 24667TIP3 OH230574 4.188 6.931 11.468 0.2727 -0.1250 -0.4153 24667TIP3 H130575 4.199 6.916 11.562 -0.2480 1.5943 -0.0497 24667TIP3 H230576 4.148 6.850 11.436 -0.9817 -0.1780 1.1436 24668TIP3 OH230577 5.102 8.324 11.845 -0.0886 -0.2406 -0.1771 24668TIP3 H130578 5.197 8.330 11.848 -0.1244 0.1495 2.1140 24668TIP3 H230579 5.081 8.327 11.752 2.1295 -0.4801 -0.7534 24669TIP3 OH230580 10.670 5.251 0.501 -0.0532 -0.0101 -0.2301 24669TIP3 H130581 10.677 5.160 0.530 -0.3183 -0.3694 -1.2466 24669TIP3 H230582 10.615 5.247 0.424 0.2330 0.9769 -0.4998 24670TIP3 OH230583 0.141 9.169 4.634 -0.5160 0.5087 -0.1789 24670TIP3 H130584 0.075 9.153 4.701 -1.4565 0.1453 -1.1638 24670TIP3 H230585 0.224 9.162 4.680 -1.1619 1.7235 1.2413 24671TIP3 OH230586 9.765 8.886 11.277 0.0033 -0.1769 -0.1321 24671TIP3 H130587 9.732 8.891 11.366 1.8779 -0.4871 0.6157 24671TIP3 H230588 9.823 8.961 11.268 1.4423 -1.2809 -0.3727 24672TIP3 OH230589 3.237 6.965 0.244 -0.2315 -0.3829 -0.2414 24672TIP3 H130590 3.261 7.042 0.193 -0.5219 -0.6046 -0.7133 24672TIP3 H230591 3.149 6.943 0.215 -0.9471 0.2841 1.3010 24673TIP3 OH230592 -0.008 2.189 3.419 -0.0806 0.6126 -0.0407 24673TIP3 H130593 0.085 2.212 3.420 -0.4734 2.3934 0.6645 24673TIP3 H230594 -0.042 2.233 3.341 -0.2228 -0.6101 -0.6862 24674TIP3 OH230595 9.629 8.709 3.537 -0.0525 -0.9212 0.0968 24674TIP3 H130596 9.708 8.682 3.584 0.4854 1.4379 0.7062 24674TIP3 H230597 9.647 8.684 3.446 0.6751 -1.8708 0.4773 24675TIP3 OH230598 6.527 0.362 11.723 0.5564 -0.1304 -0.0523 24675TIP3 H130599 6.542 0.272 11.695 -1.8003 0.2589 -3.0522 24675TIP3 H230600 6.579 0.415 11.663 0.5327 0.5656 0.5280 24676TIP3 OH230601 8.353 3.845 1.104 -0.0651 -0.5432 -0.8758 24676TIP3 H130602 8.443 3.878 1.097 -0.7531 1.9101 0.5341 24676TIP3 H230603 8.298 3.921 1.082 -1.7789 -1.3753 0.3286 24677TIP3 OH230604 9.968 1.060 13.396 0.4630 -0.2799 0.3503 24677TIP3 H130605 9.919 1.015 13.465 -1.2169 -0.5991 -0.9878 24677TIP3 H230606 9.999 0.991 13.338 -0.1171 0.1103 -0.4483 24678TIP3 OH230607 8.175 0.591 9.280 0.3369 -0.2142 -0.2026 24678TIP3 H130608 8.145 0.507 9.317 0.5274 -0.2466 -0.1196 24678TIP3 H230609 8.268 0.577 9.263 0.6430 0.3496 0.8803 24679TIP3 OH230610 0.141 8.610 1.689 0.5963 0.1945 -0.2131 24679TIP3 H130611 0.104 8.683 1.640 -1.0780 -0.9341 -0.7223 24679TIP3 H230612 0.088 8.535 1.663 2.9055 -1.4217 -0.5157 24680TIP3 OH230613 2.839 0.558 2.241 0.4156 -0.1644 0.0371 24680TIP3 H130614 2.794 0.637 2.212 0.6508 0.1097 0.4105 24680TIP3 H230615 2.798 0.487 2.191 1.9927 0.4687 -2.3087 24681TIP3 OH230616 2.294 1.718 4.884 0.0189 0.4139 -0.1110 24681TIP3 H130617 2.250 1.799 4.909 1.2957 1.0453 0.1864 24681TIP3 H230618 2.385 1.731 4.910 -0.0097 -1.7204 1.3323 24682TIP3 OH230619 4.994 8.471 9.515 -0.8059 0.3961 0.3158 24682TIP3 H130620 4.989 8.395 9.456 -1.0196 0.3841 0.3473 24682TIP3 H230621 5.032 8.436 9.595 -0.4795 0.4204 0.1743 24683TIP3 OH230622 9.587 1.896 0.491 -0.1209 -0.0733 -0.0823 24683TIP3 H130623 9.564 1.865 0.579 1.0958 -1.8285 -0.3205 24683TIP3 H230624 9.539 1.838 0.432 1.7098 -1.1867 -0.5507 24684TIP3 OH230625 0.504 0.035 10.779 0.1375 0.2996 0.4350 24684TIP3 H130626 0.453 0.087 10.842 -0.3343 0.1154 0.2111 24684TIP3 H230627 0.496 0.084 10.697 -0.2792 -0.1060 0.2326 24685TIP3 OH230628 11.325 11.129 12.467 -0.3895 -0.4089 -0.2564 24685TIP3 H130629 11.398 11.134 12.528 0.0649 -1.5985 -0.6831 24685TIP3 H230630 11.354 11.068 12.399 -1.4393 -0.2164 -0.9070 24686TIP3 OH230631 5.672 8.306 1.932 -0.8337 0.2180 0.0675 24686TIP3 H130632 5.739 8.313 1.999 -1.3304 -0.4877 0.6499 24686TIP3 H230633 5.665 8.395 1.896 1.6376 -0.0359 -1.2474 24687TIP3 OH230634 8.617 5.758 4.796 -0.0484 0.1555 -0.1913 24687TIP3 H130635 8.671 5.810 4.855 0.5011 -0.2521 -0.3256 24687TIP3 H230636 8.678 5.694 4.758 -1.2397 -2.6798 2.2943 24688TIP3 OH230637 1.755 6.879 11.915 0.1571 -0.0080 0.1794 24688TIP3 H130638 1.663 6.894 11.937 0.1089 0.7081 -0.4863 24688TIP3 H230639 1.767 6.923 11.832 1.0787 -0.2189 0.1945 24689TIP3 OH230640 6.772 8.798 0.393 -0.0012 -0.2241 0.1323 24689TIP3 H130641 6.721 8.778 0.472 0.2831 -2.0233 -0.1087 24689TIP3 H230642 6.843 8.854 0.424 0.7283 -1.7718 1.3874 24690TIP3 OH230643 0.864 8.830 10.836 -0.2996 -0.0056 0.2147 24690TIP3 H130644 0.858 8.926 10.834 0.6021 0.3007 4.1441 24690TIP3 H230645 0.951 8.812 10.872 -0.1683 -2.3869 -1.0698 24691TIP3 OH230646 0.883 5.638 1.578 0.3507 -0.5140 0.2831 24691TIP3 H130647 0.828 5.638 1.500 -0.4108 -2.9953 0.7228 24691TIP3 H230648 0.879 5.729 1.610 -1.4357 -0.0441 -1.1033 24692TIP3 OH230649 6.543 8.706 3.381 -0.1957 0.1806 0.4726 24692TIP3 H130650 6.527 8.659 3.463 0.4039 0.0492 0.5214 24692TIP3 H230651 6.509 8.648 3.313 -0.9284 0.4026 0.6400 24693TIP3 OH230652 9.685 5.763 0.906 -0.4438 -0.4088 0.1402 24693TIP3 H130653 9.748 5.698 0.936 -0.9162 -1.4188 -0.9539 24693TIP3 H230654 9.599 5.726 0.928 -0.7253 -0.2633 -0.6535 24694TIP3 OH230655 2.660 6.481 3.578 0.1463 -0.6618 0.2847 24694TIP3 H130656 2.700 6.566 3.558 -0.7795 0.0448 1.2806 24694TIP3 H230657 2.733 6.421 3.590 0.8199 0.0144 -0.3766 24695TIP3 OH230658 10.123 8.790 9.436 0.0893 -0.1557 0.1251 24695TIP3 H130659 10.051 8.781 9.497 0.7257 -1.8079 0.6764 24695TIP3 H230660 10.174 8.710 9.446 1.8183 0.8023 -0.4884 24696TIP3 OH230661 0.283 7.423 9.358 0.5637 0.2079 -0.0094 24696TIP3 H130662 0.242 7.361 9.298 0.6122 1.1234 -1.0206 24696TIP3 H230663 0.303 7.371 9.436 -0.3806 -0.7860 -0.4026 24697TIP3 OH230664 9.515 2.214 12.302 0.0557 0.0482 0.1353 24697TIP3 H130665 9.513 2.139 12.243 -2.1978 -0.7231 1.0756 24697TIP3 H230666 9.607 2.224 12.326 0.4783 -2.0437 -0.4826 24698TIP3 OH230667 4.324 7.796 10.836 0.0778 0.1183 0.3800 24698TIP3 H130668 4.387 7.752 10.779 -0.5934 -1.4229 0.7990 24698TIP3 H230669 4.260 7.834 10.775 0.3860 0.0913 0.0338 24699TIP3 OH230670 6.338 9.782 9.046 -0.4899 0.2371 -0.1024 24699TIP3 H130671 6.302 9.865 9.014 -0.6009 0.2927 0.1633 24699TIP3 H230672 6.262 9.734 9.078 -0.6605 -0.6365 -1.6861 24700TIP3 OH230673 2.754 6.718 3.146 -0.4937 -0.1273 -0.6356 24700TIP3 H130674 2.770 6.693 3.237 1.2312 1.0938 -0.5549 24700TIP3 H230675 2.749 6.813 3.148 2.1087 0.1293 -2.1077 24701TIP3 OH230676 11.197 7.768 12.661 -0.2376 -0.0489 -0.0727 24701TIP3 H130677 11.215 7.744 12.570 -1.0077 1.3884 -0.6283 24701TIP3 H230678 11.162 7.688 12.700 -2.0514 -0.1062 -1.6639 24702TIP3 OH230679 9.558 0.559 10.800 0.1300 0.4904 -0.0722 24702TIP3 H130680 9.466 0.577 10.781 0.5161 1.1304 -1.4628 24702TIP3 H230681 9.582 0.624 10.866 -0.2794 0.6518 -0.0796 24703TIP3 OH230682 5.516 3.552 12.508 0.1159 0.3639 -0.3404 24703TIP3 H130683 5.600 3.578 12.546 0.7523 -2.0407 0.0375 24703TIP3 H230684 5.538 3.530 12.417 -0.2418 0.4037 -0.4358 24704TIP3 OH230685 5.254 3.619 0.758 -0.0933 -0.1889 -0.5639 24704TIP3 H130686 5.185 3.579 0.812 -0.5447 -1.2149 -1.8580 24704TIP3 H230687 5.308 3.545 0.730 1.3334 0.5603 0.1043 24705TIP3 OH230688 8.350 9.791 0.731 0.0919 0.0582 -0.3338 24705TIP3 H130689 8.289 9.776 0.803 0.5621 -0.1761 0.0166 24705TIP3 H230690 8.335 9.718 0.671 0.0413 -0.0131 -0.2348 24706TIP3 OH230691 8.016 2.097 12.493 0.0827 -0.0351 -0.6091 24706TIP3 H130692 7.920 2.101 12.492 0.0445 3.8124 0.2305 24706TIP3 H230693 8.038 2.081 12.585 0.2335 -0.7008 -0.7629 24707TIP3 OH230694 7.912 6.310 11.032 0.2762 0.3937 -0.1010 24707TIP3 H130695 7.991 6.352 11.066 -0.2197 1.8165 -0.6307 24707TIP3 H230696 7.942 6.260 10.956 0.8827 -0.2539 0.5500 24708TIP3 OH230697 5.436 4.874 1.827 0.5888 0.4596 -0.1637 24708TIP3 H130698 5.510 4.934 1.823 0.4503 0.5759 -3.2477 24708TIP3 H230699 5.364 4.926 1.860 1.5912 0.5905 1.9729 24709TIP3 OH230700 10.978 1.401 12.545 -0.1601 -0.0555 0.0789 24709TIP3 H130701 11.041 1.349 12.496 -0.7831 -0.5390 -0.2141 24709TIP3 H230702 10.922 1.441 12.478 0.2075 0.8773 0.3033 24710TIP3 OH230703 4.629 6.549 9.739 0.0340 0.0230 0.6112 24710TIP3 H130704 4.604 6.457 9.742 -1.6430 0.4429 0.8332 24710TIP3 H230705 4.605 6.583 9.825 1.5099 0.4838 0.8685 24711TIP3 OH230706 5.522 10.993 1.208 0.6155 -0.3817 -0.1232 24711TIP3 H130707 5.440 11.043 1.202 -0.0506 -0.5741 4.1170 24711TIP3 H230708 5.588 11.059 1.229 1.4332 -0.3818 -2.4225 24712TIP3 OH230709 11.547 8.749 11.178 0.2245 -0.3056 0.0857 24712TIP3 H130710 11.621 8.734 11.237 -0.1521 0.3386 0.7410 24712TIP3 H230711 11.587 8.770 11.094 0.7690 -1.5563 0.0188 24713TIP3 OH230712 7.903 10.850 1.496 0.0495 0.1081 0.0443 24713TIP3 H130713 7.832 10.795 1.463 0.8030 -1.0531 0.3228 24713TIP3 H230714 7.904 10.925 1.437 -1.0795 -0.0947 -0.2630 24714TIP3 OH230715 8.165 5.583 13.572 0.2530 -0.1687 -0.3593 24714TIP3 H130716 8.243 5.529 13.579 0.4731 0.1717 -0.1517 24714TIP3 H230717 8.196 5.666 13.536 -0.0742 -0.1648 -0.6331 24715TIP3 OH230718 7.707 6.840 0.293 0.3243 -0.3716 0.3785 24715TIP3 H130719 7.739 6.777 0.357 0.8606 -2.3801 -1.7155 24715TIP3 H230720 7.612 6.826 0.291 0.5029 -1.7503 -0.5812 24716TIP3 OH230721 6.980 0.146 1.326 -0.1469 -0.1940 0.2686 24716TIP3 H130722 6.906 0.195 1.292 -0.8366 -0.8041 0.8440 24716TIP3 H230723 7.008 0.194 1.404 -0.1445 -0.1369 0.2321 24717TIP3 OH230724 2.662 0.421 2.448 -0.0204 -0.8293 -0.5775 24717TIP3 H130725 2.712 0.445 2.369 -0.8003 0.7761 -0.6315 24717TIP3 H230726 2.612 0.344 2.422 -0.5132 -0.1411 -1.7964 24718TIP3 OH230727 2.315 8.207 2.678 0.1164 -0.1232 0.3524 24718TIP3 H130728 2.381 8.269 2.646 2.0628 -2.4120 -0.3934 24718TIP3 H230729 2.304 8.230 2.770 -0.4525 2.2826 -0.2575 24719TIP3 OH230730 2.132 9.387 10.421 0.2848 0.7455 -0.9147 24719TIP3 H130731 2.188 9.455 10.384 0.3928 1.0976 -0.1271 24719TIP3 H230732 2.159 9.382 10.513 -1.2076 1.1590 -0.4262 24720TIP3 OH230733 10.495 7.358 0.230 0.2919 -0.2672 -0.8990 24720TIP3 H130734 10.432 7.331 0.297 -0.0154 -0.4762 -1.2661 24720TIP3 H230735 10.457 7.328 0.147 0.8165 -0.2894 -1.1397 24721TIP3 OH230736 9.044 6.838 12.892 0.0968 0.7382 -0.6860 24721TIP3 H130737 9.006 6.788 12.820 -0.2534 0.4647 -0.3119 24721TIP3 H230738 9.042 6.779 12.967 0.4161 1.0367 -0.4347 24722TIP3 OH230739 5.964 1.605 12.974 0.5964 0.1666 -0.3410 24722TIP3 H130740 6.041 1.553 12.950 0.2796 -1.5678 2.0393 24722TIP3 H230741 5.937 1.570 13.058 -1.9968 1.6964 -0.4360 24723TIP3 OH230742 8.526 2.920 12.260 0.3888 -0.2312 0.3164 24723TIP3 H130743 8.504 2.916 12.353 1.9503 0.3691 0.7611 24723TIP3 H230744 8.573 3.003 12.251 1.2661 -0.8150 -0.7603 24724TIP3 OH230745 8.943 10.092 9.967 0.2854 0.3394 -0.3677 24724TIP3 H130746 8.918 10.178 9.935 0.0047 0.2042 -0.5214 24724TIP3 H230747 8.960 10.104 10.060 2.0063 0.9236 -0.7167 24725TIP3 OH230748 4.872 10.878 3.306 0.5930 0.7352 0.1879 24725TIP3 H130749 4.858 10.839 3.392 -0.9576 -0.1060 -0.4150 24725TIP3 H230750 4.965 10.900 3.305 1.0737 -1.0709 1.3284 24726TIP3 OH230751 9.866 10.836 12.924 -0.3311 0.4035 -0.4154 24726TIP3 H130752 9.928 10.788 12.869 0.1571 0.8944 -0.3100 24726TIP3 H230753 9.780 10.814 12.888 0.0041 1.3521 -1.9113 24727TIP3 OH230754 6.539 8.295 12.859 0.5544 -0.0717 -0.2749 24727TIP3 H130755 6.546 8.206 12.893 0.4723 0.6993 1.8813 24727TIP3 H230756 6.458 8.295 12.808 1.5628 -1.7148 -2.0371 24728TIP3 OH230757 9.366 9.295 9.332 -0.4166 0.0481 0.0204 24728TIP3 H130758 9.332 9.214 9.370 0.9560 -0.3120 0.5538 24728TIP3 H230759 9.316 9.365 9.374 0.7016 -0.3549 2.2113 24729TIP3 OH230760 4.275 1.060 1.130 -0.0169 0.6033 -0.0284 24729TIP3 H130761 4.341 1.006 1.087 0.1868 1.0068 -0.2361 24729TIP3 H230762 4.225 0.999 1.184 1.1153 0.4268 0.8509 24730TIP3 OH230763 1.173 0.281 3.650 -0.2960 -0.0821 -0.0380 24730TIP3 H130764 1.157 0.238 3.734 0.0319 -1.7549 -0.8026 24730TIP3 H230765 1.269 0.279 3.640 -0.2145 1.3677 0.1571 24731TIP3 OH230766 9.293 8.290 4.168 0.0440 0.3842 -0.1279 24731TIP3 H130767 9.284 8.383 4.190 2.9123 0.3029 1.9809 24731TIP3 H230768 9.385 8.281 4.142 -0.4098 -1.7220 -1.2384 24732TIP3 OH230769 9.651 1.282 3.298 -1.0191 -0.3742 -0.0207 24732TIP3 H130770 9.616 1.326 3.376 -0.8084 0.4544 -0.3908 24732TIP3 H230771 9.684 1.198 3.331 -1.3671 -0.2318 0.7032 24733TIP3 OH230772 4.054 3.069 1.694 -0.0788 -0.1287 -0.3754 24733TIP3 H130773 4.059 3.041 1.603 0.7008 0.8294 -0.6452 24733TIP3 H230774 4.117 3.013 1.739 0.9722 0.6876 -0.7891 24734TIP3 OH230775 8.516 5.980 10.174 0.0620 -0.2904 -0.3906 24734TIP3 H130776 8.502 5.890 10.201 0.4071 0.1737 1.4463 24734TIP3 H230777 8.429 6.012 10.151 -0.2538 -0.6923 0.2274 24735TIP3 OH230778 6.616 0.680 2.701 0.0695 0.1265 0.1601 24735TIP3 H130779 6.583 0.611 2.759 -1.6007 1.0648 0.3875 24735TIP3 H230780 6.615 0.759 2.755 -0.7884 0.8749 -0.8926 24736TIP3 OH230781 10.973 11.240 9.086 0.4125 0.3111 0.4168 24736TIP3 H130782 11.056 11.197 9.109 -0.5136 -2.2766 -0.6726 24736TIP3 H230783 10.986 11.270 8.996 -0.1441 -1.0836 -0.1525 24737TIP3 OH230784 2.999 1.795 12.036 -0.4777 -0.0949 -0.5429 24737TIP3 H130785 2.921 1.758 12.077 1.9216 -1.0891 3.6806 24737TIP3 H230786 3.058 1.720 12.025 0.5464 0.8855 -2.0611 24738TIP3 OH230787 9.269 11.363 12.868 0.0357 -0.4086 0.2852 24738TIP3 H130788 9.247 11.351 12.775 -1.4594 -1.9915 0.7762 24738TIP3 H230789 9.282 11.274 12.900 2.5606 0.2233 1.1824 24739TIP3 OH230790 5.329 2.880 12.749 -0.4123 -0.3838 -0.3298 24739TIP3 H130791 5.395 2.910 12.686 -0.0168 1.1056 0.7335 24739TIP3 H230792 5.377 2.866 12.830 -1.1492 -0.8831 0.0367 24740TIP3 OH230793 10.336 3.443 2.681 -0.3463 0.1984 0.5635 24740TIP3 H130794 10.370 3.372 2.735 0.9115 -0.3414 -0.8493 24740TIP3 H230795 10.329 3.404 2.593 -0.9522 1.4285 0.0531 24741TIP3 OH230796 7.329 -0.011 8.866 -0.3576 0.3891 -0.0477 24741TIP3 H130797 7.420 -0.012 8.838 -0.2743 1.3141 0.1480 24741TIP3 H230798 7.330 0.040 8.948 -0.8510 -0.7185 0.6647 24742TIP3 OH230799 3.923 9.741 0.076 0.1033 -0.0233 -0.5384 24742TIP3 H130800 3.923 9.832 0.048 -2.7995 0.1963 -0.0724 24742TIP3 H230801 3.976 9.740 0.156 -1.5652 1.7325 0.6727 24743TIP3 OH230802 10.468 10.584 12.089 -0.3163 -0.4473 -0.5642 24743TIP3 H130803 10.446 10.600 11.997 -1.1839 -1.1315 -0.4899 24743TIP3 H230804 10.508 10.666 12.118 -0.3898 -0.0810 -1.4424 24744TIP3 OH230805 10.923 7.633 3.687 -0.0594 0.1708 -0.1560 24744TIP3 H130806 10.913 7.549 3.643 0.8344 -0.1589 0.2438 24744TIP3 H230807 10.885 7.619 3.774 1.5570 -0.3558 0.5095 24745TIP3 OH230808 6.886 11.488 10.045 -0.1927 -0.0603 -0.1621 24745TIP3 H130809 6.965 11.443 10.075 -0.4973 -2.1309 -2.1253 24745TIP3 H230810 6.814 11.435 10.079 -0.6077 -0.3171 -1.3928 24746TIP3 OH230811 6.135 7.335 10.992 -0.6031 -0.5181 0.1147 24746TIP3 H130812 6.149 7.269 11.060 -0.4732 0.2364 0.8301 24746TIP3 H230813 6.064 7.389 11.025 -1.9503 -1.3590 -1.2891 24747TIP3 OH230814 7.161 0.510 10.552 -0.2682 0.0288 -0.5845 24747TIP3 H130815 7.192 0.600 10.540 0.0269 0.2065 1.2931 24747TIP3 H230816 7.155 0.498 10.646 1.6736 -2.5986 -0.6642 24748TIP3 OH230817 4.293 7.100 9.786 -0.0914 0.2760 0.4788 24748TIP3 H130818 4.317 7.192 9.796 1.4921 0.1684 -1.6202 24748TIP3 H230819 4.377 7.054 9.778 -0.7987 -0.7409 -2.6814 24749TIP3 OH230820 2.966 1.419 13.143 -0.2136 -0.2132 0.1605 24749TIP3 H130821 3.019 1.428 13.222 0.0419 -1.2611 0.1213 24749TIP3 H230822 2.997 1.488 13.085 0.8857 -0.6154 0.2635 24750TIP3 OH230823 1.535 9.416 12.871 0.1712 -0.3123 0.5896 24750TIP3 H130824 1.470 9.434 12.939 -0.6024 -0.7265 -0.0314 24750TIP3 H230825 1.614 9.459 12.902 0.0214 -1.0469 2.0840 24751TIP3 OH230826 5.834 5.377 10.472 0.2217 0.0215 -0.1950 24751TIP3 H130827 5.868 5.292 10.444 -1.8911 -0.4541 -1.4708 24751TIP3 H230828 5.878 5.393 10.556 2.0924 -1.4057 -0.8231 24752TIP3 OH230829 7.971 11.077 1.869 0.1652 -0.0190 0.4645 24752TIP3 H130830 7.971 10.985 1.844 -0.3098 1.0209 -4.2089 24752TIP3 H230831 8.064 11.101 1.873 0.3215 -0.0843 -1.5752 24753TIP3 OH230832 8.811 7.316 4.745 -0.5791 -0.6554 0.0834 24753TIP3 H130833 8.721 7.307 4.778 -0.5541 1.7063 1.0522 24753TIP3 H230834 8.846 7.390 4.795 0.4771 1.2865 -3.2559 24754TIP3 OH230835 0.584 2.622 4.943 0.1707 0.2156 0.2399 24754TIP3 H130836 0.639 2.560 4.895 -1.5520 0.2279 -1.9101 24754TIP3 H230837 0.646 2.677 4.991 1.8451 -1.6649 0.3696 24755TIP3 OH230838 4.987 2.509 10.043 -0.4282 -0.5499 -0.3796 24755TIP3 H130839 4.996 2.603 10.027 2.4345 -0.7966 -0.7376 24755TIP3 H230840 4.992 2.469 9.957 2.0800 -1.1401 -0.0639 24756TIP3 OH230841 1.972 0.305 3.564 -0.1006 -0.1667 0.0110 24756TIP3 H130842 1.933 0.344 3.486 -1.2540 -0.9369 0.1897 24756TIP3 H230843 2.055 0.269 3.534 0.4450 1.3582 -0.4058 24757TIP3 OH230844 8.656 2.572 13.410 -0.3895 0.2000 -0.7000 24757TIP3 H130845 8.576 2.615 13.442 -1.1488 -0.0161 -2.1974 24757TIP3 H230846 8.707 2.643 13.371 0.5414 0.4662 0.9176 24758TIP3 OH230847 7.903 10.711 9.108 -0.0488 0.1217 0.3249 24758TIP3 H130848 7.875 10.796 9.143 2.6311 1.7866 -1.2681 24758TIP3 H230849 7.966 10.679 9.172 -0.8324 -0.5510 0.7709 24759TIP3 OH230850 2.068 6.599 0.100 -0.0120 0.4563 0.1121 24759TIP3 H130851 2.005 6.544 0.051 0.1821 -0.5254 0.9309 24759TIP3 H230852 2.060 6.569 0.191 0.8957 1.0474 0.3969 24760TIP3 OH230853 11.445 4.520 9.005 -0.0212 -0.2849 -0.2293 24760TIP3 H130854 11.403 4.434 9.009 1.8892 -1.3329 -1.4219 24760TIP3 H230855 11.383 4.575 8.958 0.4388 -2.1810 -3.2971 24761TIP3 OH230856 9.330 3.368 8.967 -0.1537 -0.1330 0.5809 24761TIP3 H130857 9.396 3.420 9.013 -1.6877 1.5028 1.0307 24761TIP3 H230858 9.381 3.311 8.908 1.6579 0.6464 1.3315 24762TIP3 OH230859 6.094 3.210 2.475 0.4008 0.4226 0.0158 24762TIP3 H130860 6.038 3.220 2.398 -0.8147 1.1029 0.9481 24762TIP3 H230861 6.145 3.290 2.478 -0.2325 0.8255 0.4166 24763TIP3 OH230862 0.652 5.344 12.359 0.0580 -0.3588 -0.1071 24763TIP3 H130863 0.583 5.341 12.292 0.3103 0.6738 -0.4263 24763TIP3 H230864 0.707 5.268 12.338 -0.0156 -0.2061 -0.9144 24764TIP3 OH230865 8.547 1.088 12.232 0.0327 0.5815 0.1714 24764TIP3 H130866 8.520 1.169 12.276 -1.2269 0.4976 -0.3925 24764TIP3 H230867 8.479 1.073 12.167 0.2076 -0.9715 0.3042 24765TIP3 OH230868 3.795 6.878 13.201 -0.4037 -0.2417 -0.0859 24765TIP3 H130869 3.881 6.861 13.239 0.6546 2.5591 -0.9122 24765TIP3 H230870 3.795 6.973 13.185 -2.9248 -0.4448 -1.8480 24766TIP3 OH230871 1.604 2.530 12.854 0.0756 0.1388 -0.5947 24766TIP3 H130872 1.562 2.545 12.769 -0.9498 1.6787 0.1280 24766TIP3 H230873 1.534 2.544 12.918 1.2938 1.0684 0.5949 24767TIP3 OH230874 9.527 8.960 9.805 0.7780 -0.2630 -0.0928 24767TIP3 H130875 9.483 8.911 9.736 0.2392 -0.6183 0.4968 24767TIP3 H230876 9.456 9.000 9.856 1.1955 1.5931 -0.8760 24768TIP3 OH230877 9.589 8.020 1.782 -0.0173 -0.7072 0.2431 24768TIP3 H130878 9.560 8.043 1.694 -0.3342 -1.6278 0.0947 24768TIP3 H230879 9.663 8.078 1.800 -0.8086 0.4195 -0.0887 24769TIP3 OH230880 9.552 4.174 1.607 0.1134 -0.0902 0.5056 24769TIP3 H130881 9.630 4.165 1.553 -0.7109 -1.2524 -0.5557 24769TIP3 H230882 9.581 4.224 1.683 1.6300 0.4161 -0.3573 24770TIP3 OH230883 1.281 6.730 4.690 -0.1370 -0.0735 0.3488 24770TIP3 H130884 1.312 6.802 4.745 -0.7967 -0.1532 0.8371 24770TIP3 H230885 1.271 6.656 4.751 -0.2482 -0.3502 -0.0014 24771TIP3 OH230886 7.550 6.815 3.257 -0.9539 0.6609 -0.3648 24771TIP3 H130887 7.509 6.739 3.216 -0.7612 0.1541 0.3612 24771TIP3 H230888 7.643 6.806 3.238 -0.7440 -0.0381 0.8632 24772TIP3 OH230889 8.117 6.871 12.770 -0.0660 -0.2766 -0.5133 24772TIP3 H130890 8.061 6.880 12.694 -0.1765 0.0348 -0.3972 24772TIP3 H230891 8.132 6.961 12.800 0.1352 -0.3839 -0.2858 24773TIP3 OH230892 1.959 9.015 1.386 -0.2733 0.0133 -0.4527 24773TIP3 H130893 1.908 9.084 1.428 0.8104 1.3938 -1.2920 24773TIP3 H230894 1.922 9.008 1.298 0.0692 0.0028 -0.5961 24774TIP3 OH230895 9.294 10.937 12.053 0.0787 -0.5802 -0.8487 24774TIP3 H130896 9.209 10.956 12.092 0.2685 -0.6004 -0.4225 24774TIP3 H230897 9.354 10.931 12.127 0.5474 -0.0901 -1.1736 24775TIP3 OH230898 8.447 8.558 3.495 -0.1021 -0.5285 -0.2353 24775TIP3 H130899 8.462 8.640 3.542 2.1381 0.1375 -1.9347 24775TIP3 H230900 8.450 8.490 3.563 1.8186 0.4876 0.7600 24776TIP3 OH230901 6.562 2.639 2.896 0.1598 -0.6096 -0.3746 24776TIP3 H130902 6.637 2.631 2.955 -0.2550 1.7108 0.5911 24776TIP3 H230903 6.600 2.640 2.809 1.3563 0.9435 0.1197 24777TIP3 OH230904 10.473 7.325 10.908 0.8184 -0.3551 0.0741 24777TIP3 H130905 10.460 7.313 10.814 1.5546 1.0576 -0.2322 24777TIP3 H230906 10.472 7.420 10.921 0.6512 -0.5298 1.5098 24778TIP3 OH230907 8.081 9.619 2.112 -0.9027 -0.1128 -0.0140 24778TIP3 H130908 8.013 9.641 2.177 -0.9188 -0.2884 0.0276 24778TIP3 H230909 8.139 9.559 2.158 1.5389 2.9472 1.3334 24779TIP3 OH230910 11.289 4.840 10.373 -0.1370 -0.2618 -0.6456 24779TIP3 H130911 11.295 4.895 10.295 -0.3922 -0.1924 -0.6140 24779TIP3 H230912 11.197 4.842 10.398 -0.0757 -0.3772 -0.4079 24780TIP3 OH230913 8.579 9.152 2.699 -0.5904 0.3804 -0.0499 24780TIP3 H130914 8.667 9.116 2.706 -1.0005 -0.6275 0.1150 24780TIP3 H230915 8.547 9.122 2.613 -0.1606 2.2019 -0.9032 24781TIP3 OH230916 11.308 8.709 0.538 -0.6864 0.2974 -0.3496 24781TIP3 H130917 11.372 8.665 0.481 0.8563 3.7576 -1.5749 24781TIP3 H230918 11.357 8.729 0.618 -0.8929 0.9746 -0.3817 24782TIP3 OH230919 4.040 2.306 0.847 -0.5141 -0.2747 0.0461 24782TIP3 H130920 4.008 2.229 0.894 2.3548 -0.7962 1.3912 24782TIP3 H230921 4.028 2.378 0.909 -1.9246 0.1783 -0.6935 24783TIP3 OH230922 11.162 5.793 2.860 -0.1985 0.3888 -0.1298 24783TIP3 H130923 11.206 5.821 2.940 0.2254 -0.5546 -0.0191 24783TIP3 H230924 11.127 5.707 2.881 0.6538 -0.2453 -1.2182 24784TIP3 OH230925 4.020 3.932 9.115 0.0381 -0.1837 0.0303 24784TIP3 H130926 4.054 3.931 9.204 1.6213 4.1114 -0.2491 24784TIP3 H230927 3.926 3.917 9.124 0.3348 -0.9756 2.2747 24785TIP3 OH230928 8.131 5.196 11.575 0.5827 0.2785 0.2485 24785TIP3 H130929 8.135 5.292 11.579 1.1626 0.3851 -1.6225 24785TIP3 H230930 8.049 5.173 11.619 -0.2953 1.7478 -0.5375 24786TIP3 OH230931 1.430 4.963 10.511 -0.0215 0.5685 -0.3690 24786TIP3 H130932 1.446 4.978 10.605 0.5991 -0.1624 -0.3448 24786TIP3 H230933 1.517 4.968 10.471 -0.1322 -0.2170 -0.7331 24787TIP3 OH230934 10.593 5.275 9.751 0.5968 -0.1432 0.3020 24787TIP3 H130935 10.519 5.221 9.726 -1.0602 2.0469 0.2347 24787TIP3 H230936 10.610 5.251 9.843 0.5461 -1.4210 -0.0050 24788TIP3 OH230937 4.824 11.251 13.504 -0.3586 -0.5455 0.2183 24788TIP3 H130938 4.907 11.215 13.536 -0.9968 -2.5138 -0.2079 24788TIP3 H230939 4.849 11.305 13.430 0.6044 -0.5822 0.4949 24789TIP3 OH230940 3.793 1.068 11.460 0.6186 0.0512 -0.1255 24789TIP3 H130941 3.753 1.067 11.547 -0.1154 1.6905 -0.4138 24789TIP3 H230942 3.742 1.004 11.410 -0.0921 0.3708 0.1746 24790TIP3 OH230943 0.878 2.225 11.038 0.5382 0.0330 0.4359 24790TIP3 H130944 0.970 2.198 11.032 0.2084 -0.9425 -0.3349 24790TIP3 H230945 0.830 2.158 10.991 -0.6244 0.3424 1.1550 24791TIP3 OH230946 5.620 0.766 3.348 0.0636 0.2341 0.1537 24791TIP3 H130947 5.546 0.753 3.406 -0.8893 2.6581 -0.3738 24791TIP3 H230948 5.690 0.712 3.385 -2.2989 -3.4113 -0.2339 24792TIP3 OH230949 8.645 2.836 13.182 0.1170 -0.1225 0.1911 24792TIP3 H130950 8.669 2.927 13.199 -0.6082 -0.1938 1.8208 24792TIP3 H230951 8.706 2.807 13.114 0.0531 1.7061 -0.6939 24793TIP3 OH230952 11.330 9.666 2.650 -0.1616 -0.1554 0.4315 24793TIP3 H130953 11.352 9.574 2.632 -1.3303 -0.3266 -0.2286 24793TIP3 H230954 11.251 9.661 2.704 0.6080 0.4524 1.6301 24794TIP3 OH230955 9.755 4.513 2.269 0.0260 0.1188 -0.2615 24794TIP3 H130956 9.798 4.582 2.320 -1.2225 0.9172 -0.2452 24794TIP3 H230957 9.680 4.488 2.323 0.6104 -1.4593 -0.1431 24795TIP3 OH230958 0.684 9.239 5.099 -0.3758 -0.3169 -0.1102 24795TIP3 H130959 0.665 9.161 5.151 -1.6917 1.3327 2.0236 24795TIP3 H230960 0.599 9.282 5.088 0.6689 2.3921 1.4633 24796TIP3 OH230961 7.052 10.968 12.974 -0.4217 0.3530 0.0690 24796TIP3 H130962 7.114 10.955 12.902 -0.7452 -0.5439 -0.0576 24796TIP3 H230963 6.985 11.026 12.938 -1.2900 -1.1207 -0.8204 24797TIP3 OH230964 10.115 2.742 3.780 0.8185 0.1191 -0.1378 24797TIP3 H130965 10.160 2.744 3.695 1.5218 0.6351 0.2372 24797TIP3 H230966 10.176 2.782 3.841 0.1043 0.2471 0.5173 24798TIP3 OH230967 6.783 8.876 11.921 -0.3261 0.0244 -0.4404 24798TIP3 H130968 6.796 8.787 11.952 0.4262 -0.1558 -1.2490 24798TIP3 H230969 6.821 8.931 11.989 0.2855 -0.3202 -0.4971 24799TIP3 OH230970 5.196 11.140 11.168 -0.2767 0.1678 0.0079 24799TIP3 H130971 5.160 11.226 11.190 -3.0674 -0.7141 -0.8420 24799TIP3 H230972 5.240 11.112 11.249 0.9671 2.4525 0.2089 24800TIP3 OH230973 1.358 8.131 11.939 -0.2227 -0.1117 -0.0378 24800TIP3 H130974 1.373 8.194 12.010 0.0891 -1.4492 1.1253 24800TIP3 H230975 1.432 8.142 11.880 0.2938 -0.0127 0.6285 24801TIP3 OH230976 10.447 6.360 0.511 0.2963 0.0185 -0.1006 24801TIP3 H130977 10.396 6.319 0.441 0.2975 0.4216 -0.3433 24801TIP3 H230978 10.516 6.297 0.531 -0.2224 -0.4849 0.1492 24802TIP3 OH230979 11.605 4.053 10.046 0.3078 0.4184 0.1773 24802TIP3 H130980 11.518 4.013 10.052 -0.2095 1.2231 -1.2996 24802TIP3 H230981 11.634 4.032 9.957 1.5667 0.2763 0.6164 24803TIP3 OH230982 9.225 3.786 9.092 0.0307 0.6167 -0.1066 24803TIP3 H130983 9.137 3.824 9.099 -0.4332 -0.4452 0.0085 24803TIP3 H230984 9.223 3.709 9.148 0.9845 0.4654 -0.2536 24804TIP3 OH230985 11.008 5.315 9.846 -0.1247 -0.0867 -0.4668 24804TIP3 H130986 10.959 5.308 9.928 0.0498 -0.8136 -0.4169 24804TIP3 H230987 11.031 5.225 9.824 1.6405 0.2532 -0.2111 24805TIP3 OH230988 11.447 4.212 1.198 0.0566 -0.0344 0.5099 24805TIP3 H130989 11.399 4.270 1.257 0.0697 -2.5628 3.1833 24805TIP3 H230990 11.381 4.152 1.165 0.4076 0.1657 -0.6057 24806TIP3 OH230991 1.289 6.144 2.431 0.0178 -0.0482 -0.4479 24806TIP3 H130992 1.223 6.111 2.371 1.1743 1.0669 -2.4466 24806TIP3 H230993 1.284 6.239 2.422 0.2799 0.1524 1.2129 24807TIP3 OH230994 6.010 3.091 9.993 -0.6091 -0.1210 0.2682 24807TIP3 H130995 5.994 3.013 9.941 -0.4119 -0.2592 0.4115 24807TIP3 H230996 5.935 3.148 9.975 -0.9852 -0.5319 0.5128 24808TIP3 OH230997 8.285 9.273 3.191 0.3879 -0.1578 -0.0192 24808TIP3 H130998 8.364 9.257 3.243 1.1218 2.5166 -0.1905 24808TIP3 H230999 8.272 9.368 3.195 -2.7055 -0.4673 -0.2092 24809TIP3 OH231000 4.032 8.046 9.273 -0.7797 -0.8188 1.0972 24809TIP3 H131001 3.982 8.051 9.354 2.0379 0.8495 2.9199 24809TIP3 H231002 4.081 8.128 9.270 2.8818 -2.8213 0.3338 24810TIP3 OH231003 10.731 2.238 4.437 -0.5558 0.1415 -0.3710 24810TIP3 H131004 10.740 2.265 4.528 -0.2188 -0.8797 -0.0823 24810TIP3 H231005 10.655 2.180 4.437 2.6118 -4.6125 0.5228 24811TIP3 OH231006 9.643 11.039 12.938 -0.2358 -0.0175 0.2346 24811TIP3 H131007 9.628 11.056 13.031 -0.6700 1.0367 -0.0109 24811TIP3 H231008 9.721 11.089 12.916 -1.6245 1.9434 -0.5390 24812TIP3 OH231009 10.004 7.362 9.067 0.2142 0.1176 0.1180 24812TIP3 H131010 9.960 7.380 9.150 -0.0383 1.7545 -0.3310 24812TIP3 H231011 9.979 7.273 9.045 -1.7735 0.5350 0.5429 24813TIP3 OH231012 5.594 9.352 1.853 0.8713 0.3134 0.1072 24813TIP3 H131013 5.655 9.303 1.798 1.2030 2.1941 -1.3052 24813TIP3 H231014 5.515 9.298 1.854 0.8554 0.1556 -2.2539 24814TIP3 OH231015 7.276 2.883 0.021 0.4766 0.1476 0.2601 24814TIP3 H131016 7.323 2.842 -0.052 -1.5679 1.1804 -1.7430 24814TIP3 H231017 7.282 2.818 0.092 1.7786 -1.2928 -1.0721 24815TIP3 OH231018 0.852 2.528 10.164 0.7489 -0.5775 -0.0586 24815TIP3 H131019 0.766 2.487 10.167 0.1701 0.5151 -0.7069 24815TIP3 H231020 0.897 2.496 10.241 -0.2567 -1.1429 0.3149 24816TIP3 OH231021 6.979 4.729 3.176 0.1704 0.0838 -0.1381 24816TIP3 H131022 6.932 4.669 3.234 -1.3414 2.2058 1.0037 24816TIP3 H231023 6.954 4.702 3.088 -1.5287 -0.1871 0.3845 24817TIP3 OH231024 8.464 7.606 8.110 0.1417 -0.4190 0.4259 24817TIP3 H131025 8.433 7.675 8.169 -1.5664 1.0915 -2.0676 24817TIP3 H231026 8.432 7.525 8.149 -0.8558 0.5018 1.6147 24818TIP3 OH231027 2.566 10.303 11.709 0.1953 -0.1241 -0.0064 24818TIP3 H131028 2.504 10.305 11.636 0.1271 0.7550 0.0617 24818TIP3 H231029 2.512 10.320 11.786 0.3577 -0.4548 0.1810 24819TIP3 OH231030 9.233 5.609 10.841 0.0607 -0.2690 -0.0752 24819TIP3 H131031 9.274 5.530 10.806 0.7449 0.4557 -0.9925 24819TIP3 H231032 9.207 5.659 10.763 -1.8793 -0.3410 0.4931 24820TIP3 OH231033 1.541 2.429 2.753 -0.5153 -0.0931 0.0603 24820TIP3 H131034 1.486 2.405 2.828 0.0645 1.5019 1.0527 24820TIP3 H231035 1.621 2.377 2.765 0.0137 0.9295 1.1888 24821TIP3 OH231036 7.300 6.531 11.424 -0.0458 -0.1931 -0.1155 24821TIP3 H131037 7.393 6.529 11.404 0.0103 -0.5044 0.1689 24821TIP3 H231038 7.294 6.574 11.510 -0.1205 -0.5666 0.0730 24822TIP3 OH231039 2.168 2.411 11.719 -0.7261 -0.3924 0.3733 24822TIP3 H131040 2.253 2.397 11.678 0.2578 -0.4709 2.3125 24822TIP3 H231041 2.182 2.389 11.811 -2.5036 0.9046 1.0175 24823TIP3 OH231042 7.221 8.892 10.326 0.2451 -0.0711 0.0853 24823TIP3 H131043 7.309 8.902 10.362 0.8057 1.6859 -1.6554 24823TIP3 H231044 7.163 8.922 10.396 1.0424 -0.5374 0.9705 24824TIP3 OH231045 10.478 1.082 2.725 -0.2220 0.5838 -0.6720 24824TIP3 H131046 10.429 1.115 2.650 -1.2609 -0.7690 -0.6120 24824TIP3 H231047 10.527 1.007 2.691 -0.1109 0.4223 -0.1604 24825TIP3 OH231048 7.212 4.402 11.223 -0.4530 -0.3187 0.6015 24825TIP3 H131049 7.163 4.340 11.276 -1.0936 1.0220 1.6171 24825TIP3 H231050 7.261 4.454 11.286 -2.5235 2.4355 0.1130 24826TIP3 OH231051 7.140 9.627 3.401 0.3068 0.1504 0.2264 24826TIP3 H131052 7.117 9.637 3.309 -0.2033 -1.7875 0.1087 24826TIP3 H231053 7.201 9.699 3.418 -0.5486 1.2895 -1.2749 24827TIP3 OH231054 8.743 8.486 4.923 0.3022 0.4553 -0.0206 24827TIP3 H131055 8.764 8.444 5.007 0.8868 0.7573 -0.0118 24827TIP3 H231056 8.718 8.575 4.946 1.3359 0.8130 -0.2338 24828TIP3 OH231057 9.407 10.933 8.967 0.0603 0.1770 0.3311 24828TIP3 H131058 9.385 11.024 8.950 0.6149 0.5655 1.5765 24828TIP3 H231059 9.498 10.925 8.938 0.8794 0.7389 2.5306 24829TIP3 OH231060 8.669 10.514 0.141 -0.4370 -0.0430 0.7642 24829TIP3 H131061 8.752 10.525 0.187 -0.5092 -1.3268 1.2330 24829TIP3 H231062 8.616 10.589 0.169 -0.0928 -0.2159 1.9353 24830TIP3 OH231063 5.135 10.305 12.998 0.2257 -0.0403 -0.4430 24830TIP3 H131064 5.098 10.310 13.087 1.7308 1.5050 0.1554 24830TIP3 H231065 5.060 10.288 12.942 -1.3750 2.4738 0.7568 24831TIP3 OH231066 0.565 7.371 12.294 -0.5256 0.0437 0.8949 24831TIP3 H131067 0.541 7.353 12.203 0.3459 2.2625 0.1521 24831TIP3 H231068 0.493 7.333 12.346 -1.5926 -0.3206 -0.7649 24832TIP3 OH231069 6.383 1.034 11.763 -0.4868 0.0084 0.5032 24832TIP3 H131070 6.433 0.986 11.829 1.4141 -0.6709 -1.3353 24832TIP3 H231071 6.291 1.022 11.790 0.1287 -1.4910 2.1661 24833TIP3 OH231072 0.188 9.478 1.240 -0.2459 0.1166 -0.0642 24833TIP3 H131073 0.183 9.536 1.163 -0.6586 -1.8216 -1.5621 24833TIP3 H231074 0.098 9.466 1.267 -0.0476 1.4805 1.3179 24834TIP3 OH231075 6.975 4.927 1.572 1.0126 0.0935 0.1227 24834TIP3 H131076 7.063 4.927 1.610 0.3468 0.2178 1.7773 24834TIP3 H231077 6.939 4.841 1.595 1.0694 -0.4018 -1.5243 24835TIP3 OH231078 5.229 5.526 0.509 0.5967 0.0134 -0.0927 24835TIP3 H131079 5.162 5.484 0.563 0.4099 2.1093 1.4217 24835TIP3 H231080 5.193 5.522 0.421 0.4161 -2.5455 -0.0039 24836TIP3 OH231081 4.508 2.144 10.183 -0.6768 0.1127 -0.4333 24836TIP3 H131082 4.570 2.210 10.214 1.3294 -1.9913 0.3039 24836TIP3 H231083 4.422 2.178 10.211 0.1580 2.6532 -0.6432 24837TIP3 OH231084 1.396 11.024 1.846 -0.1700 0.1759 0.0343 24837TIP3 H131085 1.460 10.954 1.833 -2.9298 -2.4710 -0.4687 24837TIP3 H231086 1.323 11.000 1.789 -2.0645 2.4263 1.3596 24838TIP3 OH231087 8.269 3.687 0.619 -0.2293 -0.4346 0.0058 24838TIP3 H131088 8.191 3.738 0.601 1.9550 3.1138 -0.4854 24838TIP3 H231089 8.297 3.715 0.706 0.2653 -2.0360 0.4015 24839TIP3 OH231090 1.909 7.449 9.918 -0.2669 0.2382 0.0471 24839TIP3 H131091 1.942 7.421 10.003 -3.6482 0.3193 1.5284 24839TIP3 H231092 1.884 7.541 9.931 -2.4051 -0.2273 -0.4672 24840TIP3 OH231093 10.190 7.559 13.515 0.3105 0.1331 -0.6039 24840TIP3 H131094 10.129 7.596 13.452 -0.3318 0.3467 0.1316 24840TIP3 H231095 10.234 7.634 13.554 -1.9104 0.3402 1.8266 24841TIP3 OH231096 0.484 0.253 12.009 0.3706 -0.7019 0.4477 24841TIP3 H131097 0.450 0.170 11.975 -0.4208 -0.3582 0.3931 24841TIP3 H231098 0.423 0.319 11.978 2.5431 0.3258 -2.0393 24842TIP3 OH231099 10.328 2.504 13.378 -0.0709 0.2091 -0.6782 24842TIP3 H131100 10.350 2.539 13.291 0.5694 1.6328 0.0245 24842TIP3 H231101 10.235 2.525 13.389 0.3807 2.1720 -0.1153 24843TIP3 OH231102 5.632 11.101 10.047 0.2218 -0.3215 0.1631 24843TIP3 H131103 5.545 11.138 10.033 0.8163 1.0095 -0.2032 24843TIP3 H231104 5.664 11.145 10.126 0.0908 -1.7274 1.0190 24844TIP3 OH231105 3.407 9.480 0.112 -0.5413 0.4447 -0.1807 24844TIP3 H131106 3.463 9.420 0.062 0.2807 1.6519 -0.7612 24844TIP3 H231107 3.414 9.450 0.203 -0.1998 -0.3711 -0.4720 24845TIP3 OH231108 7.522 11.248 2.865 0.4187 -0.3383 0.4534 24845TIP3 H131109 7.442 11.283 2.903 0.1880 -0.5697 0.1790 24845TIP3 H231110 7.579 11.231 2.940 0.4375 0.3708 0.6133 24846TIP3 OH231111 9.314 7.178 1.560 0.3683 0.0060 0.1950 24846TIP3 H131112 9.270 7.121 1.623 0.1531 -0.7937 -0.6598 24846TIP3 H231113 9.406 7.157 1.569 0.6585 1.7609 2.0672 24847TIP3 OH231114 6.073 8.120 9.809 -0.3296 -0.1691 -0.2942 24847TIP3 H131115 5.997 8.085 9.856 -0.0732 -1.9481 -1.1426 24847TIP3 H231116 6.043 8.204 9.774 -2.0615 -1.0565 -1.0123 24848TIP3 OH231117 7.075 2.657 11.152 -0.0331 0.2034 0.2191 24848TIP3 H131118 7.064 2.570 11.114 2.2047 0.2734 -0.7105 24848TIP3 H231119 6.988 2.678 11.187 -0.3496 -2.9328 1.7249 24849TIP3 OH231120 0.508 7.887 11.497 -0.3015 0.3292 0.1436 24849TIP3 H131121 0.436 7.900 11.436 -0.7207 -0.1335 0.5347 24849TIP3 H231122 0.466 7.862 11.579 0.2872 0.3351 0.4518 24850TIP3 OH231123 0.976 6.670 11.936 -0.0302 0.2768 0.2484 24850TIP3 H131124 0.912 6.735 11.962 -1.0009 -0.2653 -0.7099 24850TIP3 H231125 1.029 6.714 11.870 0.2646 0.5557 0.6646 24851TIP3 OH231126 6.564 4.915 9.603 0.0085 0.2558 -0.1833 24851TIP3 H131127 6.620 4.939 9.529 2.3921 2.5111 2.1668 24851TIP3 H231128 6.613 4.847 9.649 -0.6571 0.0767 0.2750 24852TIP3 OH231129 5.129 8.058 9.525 0.1865 -0.1970 -0.1724 24852TIP3 H131130 5.209 8.011 9.549 -1.8644 -2.4709 3.0624 24852TIP3 H231131 5.114 8.119 9.597 -1.7336 -0.9473 0.1350 24853TIP3 OH231132 1.514 3.652 4.528 -0.5227 0.1857 -0.1358 24853TIP3 H131133 1.480 3.735 4.562 3.2976 1.1832 1.8864 24853TIP3 H231134 1.485 3.586 4.592 -0.9936 0.4966 -0.0262 24854TIP3 OH231135 10.700 7.085 0.456 0.1509 0.2060 -0.3988 24854TIP3 H131136 10.731 7.120 0.372 -1.3022 -0.1115 -1.0946 24854TIP3 H231137 10.769 7.025 0.483 0.3310 -0.2377 -1.7368 24855TIP3 OH231138 7.150 5.059 11.629 0.0578 -0.2315 0.2630 24855TIP3 H131139 7.221 5.123 11.636 1.1541 -1.5270 1.3250 24855TIP3 H231140 7.188 4.977 11.658 -1.8226 -1.0261 0.6127 24856TIP3 OH231141 10.021 2.097 2.813 0.0052 -0.6680 -0.4555 24856TIP3 H131142 9.961 2.170 2.801 -0.6903 -1.4582 -2.0115 24856TIP3 H231143 10.065 2.116 2.896 -1.9201 0.2522 0.4170 24857TIP3 OH231144 10.740 8.012 4.739 0.1780 -0.1785 -0.0084 24857TIP3 H131145 10.657 7.968 4.720 0.2442 -0.3700 0.1447 24857TIP3 H231146 10.771 7.971 4.819 -0.5181 1.1961 1.0226 24858TIP3 OH231147 5.126 3.167 3.081 -0.7390 -0.4511 0.5200 24858TIP3 H131148 5.138 3.078 3.116 -3.2342 -1.5241 -1.0665 24858TIP3 H231149 5.178 3.168 3.001 -2.0671 -1.1589 -0.3914 24859TIP3 OH231150 11.166 7.200 13.173 0.5359 0.3903 -0.0437 24859TIP3 H131151 11.190 7.271 13.114 1.1884 1.3783 1.3452 24859TIP3 H231152 11.072 7.188 13.159 0.9654 -0.5393 -2.4234 24860TIP3 OH231153 0.741 11.283 13.496 -0.0675 -0.1679 0.1390 24860TIP3 H131154 0.826 11.323 13.480 -0.4058 0.5648 0.1497 24860TIP3 H231155 0.689 11.352 13.537 -0.8145 -0.4714 -0.2814 24861TIP3 OH231156 11.121 8.116 11.980 0.7978 -0.1804 -0.3560 24861TIP3 H131157 11.126 8.204 11.942 0.5886 0.3173 0.7201 24861TIP3 H231158 11.029 8.093 11.974 0.8215 -0.2485 -0.4653 24862TIP3 OH231159 9.083 0.441 2.025 0.2980 0.4540 0.4193 24862TIP3 H131160 9.030 0.398 1.958 0.9867 -0.3977 0.3951 24862TIP3 H231161 9.046 0.528 2.034 0.1173 0.5377 -0.9864 24863TIP3 OH231162 2.819 8.093 13.134 -0.0680 -0.2701 0.3909 24863TIP3 H131163 2.809 8.058 13.045 -1.4864 -0.5348 0.6317 24863TIP3 H231164 2.810 8.187 13.124 2.3830 -0.0228 -0.0716 24864TIP3 OH231165 10.149 11.562 3.313 0.1104 -0.4977 -0.5299 24864TIP3 H131166 10.245 11.558 3.318 0.4523 3.0013 -1.5871 24864TIP3 H231167 10.131 11.618 3.238 -2.7842 -0.6711 -0.0864 24865TIP3 OH231168 2.511 8.251 3.054 -0.2864 0.1601 0.3569 24865TIP3 H131169 2.565 8.176 3.078 -1.1542 -0.6210 -0.0546 24865TIP3 H231170 2.444 8.214 2.996 -1.1684 1.1245 0.7385 24866TIP3 OH231171 7.906 3.780 11.511 0.2543 0.1220 0.0028 24866TIP3 H131172 7.974 3.716 11.534 -2.6772 -3.7861 -1.2277 24866TIP3 H231173 7.843 3.775 11.583 -0.0392 1.7191 -0.1205 24867TIP3 OH231174 10.721 4.292 11.413 -0.4515 -0.1008 0.4426 24867TIP3 H131175 10.770 4.341 11.479 -0.9717 -0.2218 0.9193 24867TIP3 H231176 10.682 4.359 11.357 -0.7530 0.0205 0.7975 24868TIP3 OH231177 4.146 3.339 12.409 -0.3009 0.1056 0.1263 24868TIP3 H131178 4.219 3.386 12.448 -1.0053 1.4963 -0.1757 24868TIP3 H231179 4.069 3.365 12.460 -0.7851 -0.3036 -0.3697 24869TIP3 OH231180 10.294 7.724 12.727 0.3156 -0.3505 0.2866 24869TIP3 H131181 10.389 7.735 12.729 0.2039 2.4817 -2.5189 24869TIP3 H231182 10.261 7.793 12.785 -0.0473 0.5091 -0.9238 24870TIP3 OH231183 0.637 7.842 10.877 -1.1423 -0.5969 0.5756 24870TIP3 H131184 0.587 7.904 10.929 -1.5084 -1.1762 0.9213 24870TIP3 H231185 0.577 7.813 10.808 -0.2045 1.3250 -1.1672 24871TIP3 OH231186 6.382 3.518 9.448 0.2617 -0.2714 0.5249 24871TIP3 H131187 6.374 3.472 9.532 2.5166 -0.5958 0.6168 24871TIP3 H231188 6.396 3.610 9.472 1.5229 -0.4579 0.5496 24872TIP3 OH231189 7.463 8.813 11.855 -0.0527 0.0718 -1.0457 24872TIP3 H131190 7.523 8.761 11.910 0.2816 -0.2431 -1.7018 24872TIP3 H231191 7.410 8.862 11.918 -0.9924 -1.7368 -0.3678 24873TIP3 OH231192 9.898 6.883 9.405 -0.1453 0.2720 0.4558 24873TIP3 H131193 9.992 6.867 9.409 -0.1367 -0.2221 -1.0882 24873TIP3 H231194 9.859 6.798 9.428 -0.1894 0.0776 -0.3213 24874TIP3 OH231195 3.574 4.987 4.083 -0.9070 0.5944 0.5831 24874TIP3 H131196 3.610 5.059 4.031 -2.2995 0.7585 -0.2035 24874TIP3 H231197 3.606 4.908 4.039 0.1239 0.7172 1.0881 24875TIP3 OH231198 11.538 6.574 11.412 -0.2868 0.2467 0.2555 24875TIP3 H131199 11.526 6.505 11.348 -1.5699 -0.7619 1.5251 24875TIP3 H231200 11.509 6.654 11.368 2.0747 0.2178 -1.5417 24876TIP3 OH231201 3.735 7.906 1.873 -0.0789 -0.2920 0.0391 24876TIP3 H131202 3.645 7.877 1.891 -0.4592 0.7724 -0.0894 24876TIP3 H231203 3.781 7.896 1.956 -0.5631 0.0293 0.3510 24877TIP3 OH231204 3.551 1.117 11.639 0.2674 -0.2135 0.3436 24877TIP3 H131205 3.456 1.132 11.644 0.5221 2.1805 -0.4630 24877TIP3 H231206 3.583 1.134 11.727 -0.0660 -1.4011 0.7104 24878TIP3 OH231207 11.385 1.219 12.628 0.5801 -0.1482 0.7293 24878TIP3 H131208 11.401 1.249 12.717 1.5725 0.9767 0.1901 24878TIP3 H231209 11.472 1.203 12.591 0.2844 0.9657 -0.5418 24879TIP3 OH231210 6.105 9.790 3.917 0.0112 0.1484 0.3355 24879TIP3 H131211 6.053 9.870 3.915 0.9839 0.7996 0.3685 24879TIP3 H231212 6.106 9.760 3.826 -0.3732 0.1574 0.3266 24880TIP3 OH231213 10.928 3.952 4.174 -0.4591 -0.2968 0.7810 24880TIP3 H131214 10.930 4.011 4.250 1.1998 -0.9137 1.2767 24880TIP3 H231215 10.961 3.869 4.208 0.6070 -0.5111 -0.6688 24881TIP3 OH231216 4.194 6.125 13.539 0.2633 -0.3430 0.3071 24881TIP3 H131217 4.224 6.170 13.618 -0.3752 0.3334 0.1706 24881TIP3 H231218 4.182 6.195 13.475 0.5859 -0.8687 -0.3368 24882TIP3 OH231219 1.520 8.357 11.387 -0.5171 -0.0014 -0.0323 24882TIP3 H131220 1.603 8.363 11.339 -0.3808 0.5499 0.2585 24882TIP3 H231221 1.518 8.268 11.420 -0.3544 -0.2219 -0.6008 24883TIP3 OH231222 4.781 5.620 1.949 0.3436 -0.3829 -0.0298 24883TIP3 H131223 4.775 5.597 1.857 0.2322 1.9834 -0.6997 24883TIP3 H231224 4.861 5.578 1.980 0.7855 -0.6020 -1.4157 24884TIP3 OH231225 9.823 6.722 11.357 0.4647 0.0840 0.0640 24884TIP3 H131226 9.744 6.766 11.325 0.2585 -0.2469 0.1153 24884TIP3 H231227 9.873 6.792 11.400 0.8462 0.5745 -1.1476 24885TIP3 OH231228 8.439 3.095 0.574 0.0188 -0.0812 0.1951 24885TIP3 H131229 8.383 3.076 0.650 0.9765 -2.2618 0.4438 24885TIP3 H231230 8.399 3.170 0.532 -3.6216 -1.9988 -0.1334 24886TIP3 OH231231 10.297 3.165 1.429 0.1791 0.1746 0.2144 24886TIP3 H131232 10.237 3.113 1.484 -0.5056 0.1544 -0.5308 24886TIP3 H231233 10.242 3.235 1.394 0.8122 0.6840 0.2248 24887TIP3 OH231234 8.604 9.557 12.747 -0.3229 -0.6002 0.2261 24887TIP3 H131235 8.641 9.518 12.667 3.2897 -1.2509 1.9831 24887TIP3 H231236 8.613 9.651 12.733 -1.2738 -0.6391 -0.7573 24888TIP3 OH231237 10.584 6.662 3.814 -0.2427 -0.5818 0.3771 24888TIP3 H131238 10.675 6.678 3.837 0.2875 1.6677 -2.7077 24888TIP3 H231239 10.535 6.680 3.894 1.8703 -0.4815 1.7117 24889TIP3 OH231240 1.378 9.061 13.057 -0.2419 0.2148 -0.2799 24889TIP3 H131241 1.320 8.988 13.082 1.7536 -0.6927 2.0924 24889TIP3 H231242 1.450 9.019 13.009 -0.2333 0.9910 -0.9719 24890TIP3 OH231243 9.368 1.470 3.774 -0.6186 -0.3182 -0.6071 24890TIP3 H131244 9.394 1.408 3.705 1.7371 0.0892 -0.1757 24890TIP3 H231245 9.448 1.483 3.825 -1.9956 0.3205 1.4997 24891TIP3 OH231246 5.044 6.144 2.567 0.7108 0.3366 0.5115 24891TIP3 H131247 4.960 6.110 2.596 0.6974 0.0762 0.1661 24891TIP3 H231248 5.077 6.193 2.643 0.1920 0.5541 0.6018 24892TIP3 OH231249 5.586 9.678 4.658 -0.1009 0.7580 -0.1585 24892TIP3 H131250 5.541 9.754 4.695 -0.1805 1.3949 -1.5139 24892TIP3 H231251 5.678 9.701 4.658 -0.1333 0.9087 -0.6559 24893TIP3 OH231252 6.695 1.363 3.476 -0.0816 -0.2470 -0.2646 24893TIP3 H131253 6.657 1.411 3.402 1.3676 1.2990 -0.0853 24893TIP3 H231254 6.620 1.333 3.527 -1.0732 0.4881 -1.2357 24894TIP3 OH231255 7.899 11.104 12.305 0.6613 -0.1711 0.2852 24894TIP3 H131256 7.942 11.061 12.230 1.3767 -0.3070 0.7598 24894TIP3 H231257 7.834 11.161 12.265 -1.0642 -2.4267 -0.3732 24895TIP3 OH231258 8.203 10.493 8.435 0.5031 -0.0861 0.3024 24895TIP3 H131259 8.170 10.580 8.413 0.9100 -0.0492 -0.1806 24895TIP3 H231260 8.266 10.473 8.366 1.3233 -0.2439 1.0733 24896TIP3 OH231261 3.465 0.086 10.547 -0.2185 -0.3687 0.4649 24896TIP3 H131262 3.473 0.086 10.452 0.3437 -0.1396 0.5063 24896TIP3 H231263 3.508 0.005 10.575 -2.6040 -1.7504 0.3753 24897TIP3 OH231264 1.264 7.840 5.269 -0.2889 -0.3739 -0.0406 24897TIP3 H131265 1.315 7.889 5.205 -2.8010 0.1422 -1.7754 24897TIP3 H231266 1.271 7.749 5.240 0.6424 -0.4823 0.4887 24898TIP3 OH231267 11.397 10.842 10.095 -0.1688 0.3570 0.3023 24898TIP3 H131268 11.321 10.803 10.050 0.5507 -2.5621 1.3621 24898TIP3 H231269 11.459 10.859 10.025 -0.1741 -1.3988 -0.1891 24899TIP3 OH231270 7.307 1.927 2.541 -0.0320 0.4981 -0.5561 24899TIP3 H131271 7.224 1.939 2.494 -0.3284 0.1515 -0.1299 24899TIP3 H231272 7.350 2.012 2.534 -1.2597 1.2936 0.8106 24900TIP3 OH231273 6.545 10.665 10.978 0.7556 -0.4574 -0.4096 24900TIP3 H131274 6.586 10.749 10.999 0.7857 -0.5429 -0.1252 24900TIP3 H231275 6.583 10.641 10.894 1.9046 -0.9314 0.2317 24901TIP3 OH231276 0.324 3.166 12.770 -0.1251 0.0075 0.4828 24901TIP3 H131277 0.353 3.212 12.849 1.2600 1.5022 -0.8181 24901TIP3 H231278 0.405 3.143 12.724 -0.8785 -1.4741 -0.1664 24902TIP3 OH231279 0.033 4.823 10.177 -0.2869 -0.2226 -0.4942 24902TIP3 H131280 0.094 4.833 10.250 -1.5262 -0.1336 0.5701 24902TIP3 H231281 0.085 4.785 10.106 1.6981 2.4386 -0.6203 24903TIP3 OH231282 1.506 3.765 0.745 0.2963 0.5086 0.6732 24903TIP3 H131283 1.459 3.768 0.829 1.9500 0.3056 1.6590 24903TIP3 H231284 1.468 3.691 0.699 -2.2783 2.0207 0.1674 24904TIP3 OH231285 1.043 10.122 9.453 -0.7057 -0.1153 0.2028 24904TIP3 H131286 1.045 10.028 9.473 -1.2622 -0.3104 -0.6285 24904TIP3 H231287 1.054 10.128 9.359 0.0466 0.7047 0.3272 24905TIP3 OH231288 0.155 11.458 0.334 0.0528 0.0028 0.0044 24905TIP3 H131289 0.137 11.503 0.252 0.7476 -2.0439 -1.3424 24905TIP3 H231290 0.232 11.404 0.316 -0.3873 -1.2979 1.6804 24906TIP3 OH231291 8.248 7.850 2.680 0.5764 -0.0474 -0.3879 24906TIP3 H131292 8.267 7.759 2.658 2.3889 0.4334 -0.9619 24906TIP3 H231293 8.291 7.864 2.764 -0.3513 0.0902 0.0784 24907TIP3 OH231294 6.739 3.910 13.320 0.2077 -0.9836 0.6384 24907TIP3 H131295 6.699 3.996 13.313 -0.0607 -1.1588 -0.0012 24907TIP3 H231296 6.687 3.854 13.262 1.6128 -1.1242 -0.5313 24908TIP3 OH231297 3.896 4.611 12.244 0.3332 -0.3410 0.1870 24908TIP3 H131298 3.967 4.580 12.302 0.9402 1.2640 0.3500 24908TIP3 H231299 3.825 4.634 12.304 0.6696 0.5681 0.2494 24909TIP3 OH231300 3.345 4.579 3.632 -0.1346 0.4470 -0.0031 24909TIP3 H131301 3.281 4.621 3.575 0.6376 -0.2000 -1.4131 24909TIP3 H231302 3.366 4.645 3.698 -1.4667 1.0227 -0.1329 24910TIP3 OH231303 3.960 8.690 0.888 0.0119 -0.3863 0.1814 24910TIP3 H131304 4.005 8.611 0.857 0.8910 -0.2605 1.0459 24910TIP3 H231305 3.907 8.659 0.962 0.8279 -0.1009 0.9151 24911TIP3 OH231306 8.006 0.476 2.510 0.0480 -0.0203 -0.3016 24911TIP3 H131307 8.058 0.517 2.440 -0.2684 -1.8109 -1.6566 24911TIP3 H231308 7.991 0.387 2.479 0.1652 -0.9789 2.2509 24912TIP3 OH231309 1.416 8.438 9.587 0.6722 -0.6570 0.0882 24912TIP3 H131310 1.395 8.482 9.504 -1.1881 0.4224 1.0675 24912TIP3 H231311 1.466 8.502 9.636 0.6660 -0.8118 0.2989 24913TIP3 OH231312 0.976 9.353 0.619 0.3025 -0.3712 -0.3428 24913TIP3 H131313 0.954 9.295 0.692 -0.3407 -0.4498 -0.5915 24913TIP3 H231314 0.993 9.438 0.660 -0.9642 -0.1808 -0.1619 24914TIP3 OH231315 1.618 8.429 10.986 0.0324 -0.2627 0.2572 24914TIP3 H131316 1.621 8.433 10.890 1.3024 -1.7011 0.2030 24914TIP3 H231317 1.540 8.480 11.009 -0.8505 -0.6640 -1.5933 24915TIP3 OH231318 8.691 7.989 0.148 -0.0873 0.8576 -0.0124 24915TIP3 H131319 8.616 7.958 0.199 -0.2716 -0.6246 -1.1332 24915TIP3 H231320 8.653 8.023 0.067 0.4678 -0.1760 -0.7146 24916TIP3 OH231321 10.618 11.019 8.472 0.0256 0.2740 0.7465 24916TIP3 H131322 10.708 11.032 8.441 0.3854 -1.5736 0.8930 24916TIP3 H231323 10.579 10.960 8.407 -0.3736 -0.6760 1.8195 24917TIP3 OH231324 3.752 1.800 13.410 -0.0529 -0.5709 0.2110 24917TIP3 H131325 3.805 1.812 13.332 -0.2256 -0.0736 0.1689 24917TIP3 H231326 3.798 1.733 13.460 -0.2064 -1.2477 -0.5429 24918TIP3 OH231327 7.569 3.811 9.489 -0.4565 0.0415 0.0697 24918TIP3 H131328 7.552 3.887 9.544 1.4155 0.5400 0.0377 24918TIP3 H231329 7.652 3.831 9.446 -0.4280 -1.5972 -0.7174 24919TIP3 OH231330 0.395 7.790 10.735 -0.4688 0.6216 -0.2173 24919TIP3 H131331 0.340 7.865 10.714 1.7722 2.7357 1.0089 24919TIP3 H231332 0.390 7.783 10.830 0.9007 0.4888 -0.1449 24920TIP3 OH231333 7.426 0.384 9.236 -0.3355 -0.1719 -0.1157 24920TIP3 H131334 7.366 0.428 9.297 -0.5528 0.4915 -0.7948 24920TIP3 H231335 7.513 0.408 9.267 -0.3447 -2.1400 1.6259 24921TIP3 OH231336 2.749 8.597 3.884 -0.3432 -0.0584 -0.2329 24921TIP3 H131337 2.795 8.557 3.957 -0.4593 1.5835 0.7908 24921TIP3 H231338 2.809 8.588 3.810 0.1924 -0.8953 0.2939 24922TIP3 OH231339 8.717 4.307 12.751 0.3271 -0.7115 0.5922 24922TIP3 H131340 8.669 4.271 12.677 -0.6102 -0.5275 1.1013 24922TIP3 H231341 8.700 4.247 12.823 -1.8301 1.0032 1.6463 24923TIP3 OH231342 6.799 3.056 1.476 -0.0279 0.0207 0.3952 24923TIP3 H131343 6.746 3.102 1.411 0.6057 0.3165 0.0783 24923TIP3 H231344 6.759 2.969 1.483 -0.4703 0.1940 0.0678 24924TIP3 OH231345 9.065 5.435 9.265 -0.0877 -0.2021 -0.1554 24924TIP3 H131346 9.035 5.487 9.339 -1.2050 0.5438 -1.0892 24924TIP3 H231347 9.023 5.475 9.189 -0.6297 -2.1776 -0.9737 24925TIP3 OH231348 7.308 5.940 9.184 0.0974 -0.1767 0.1126 24925TIP3 H131349 7.286 5.961 9.275 0.3532 -0.0797 0.1541 24925TIP3 H231350 7.400 5.915 9.187 0.6615 1.6423 -0.3893 24926TIP3 OH231351 9.639 10.034 12.330 -0.3759 -0.9456 -0.6463 24926TIP3 H131352 9.711 10.097 12.335 -0.1575 -1.2035 -0.5006 24926TIP3 H231353 9.573 10.069 12.389 -0.0034 -1.1674 -0.0843 24927TIP3 OH231354 1.102 6.647 12.180 -0.1303 -0.2059 -0.0718 24927TIP3 H131355 1.192 6.613 12.184 0.6509 1.8007 1.1380 24927TIP3 H231356 1.073 6.627 12.091 1.1560 -1.7142 -0.1988 24928TIP3 OH231357 1.148 11.197 2.335 0.7637 0.3989 0.8317 24928TIP3 H131358 1.171 11.269 2.276 1.2632 1.9561 2.8177 24928TIP3 H231359 1.058 11.214 2.360 0.4866 -0.3745 0.4171 24929TIP3 OH231360 7.956 11.374 8.838 0.1889 -0.2573 0.2981 24929TIP3 H131361 7.866 11.368 8.807 0.4630 -1.4452 -0.3200 24929TIP3 H231362 7.952 11.348 8.930 -0.2224 0.6038 0.5354 24930TIP3 OH231363 9.344 8.402 10.423 -0.0855 0.9705 0.0944 24930TIP3 H131364 9.402 8.400 10.499 -0.7125 -0.3616 0.5660 24930TIP3 H231365 9.356 8.490 10.386 -0.3623 1.9569 2.1924 24931TIP3 OH231366 1.338 6.398 9.905 0.6554 0.0931 -0.3895 24931TIP3 H131367 1.283 6.447 9.845 0.1394 -1.0715 -0.8932 24931TIP3 H231368 1.369 6.463 9.969 0.3167 1.1234 -1.2627 24932TIP3 OH231369 9.147 1.260 0.302 0.1153 -0.0821 -0.5858 24932TIP3 H131370 9.096 1.299 0.231 -2.4228 -0.8754 0.6749 24932TIP3 H231371 9.081 1.231 0.366 2.2446 0.0994 1.8601 24933TIP3 OH231372 5.877 4.641 1.028 0.1182 0.3829 -0.2670 24933TIP3 H131373 5.907 4.675 0.943 0.3217 -0.8892 -0.7325 24933TIP3 H231374 5.799 4.590 1.006 1.6015 -2.1462 -0.1507 24934TIP3 OH231375 0.773 9.287 13.535 -0.7011 0.2079 0.0239 24934TIP3 H131376 0.715 9.211 13.544 1.3943 -1.7152 -1.4763 24934TIP3 H231377 0.788 9.295 13.441 3.0236 -0.7810 0.3817 24935TIP3 OH231378 3.370 2.774 3.606 0.2002 -0.0325 -0.2683 24935TIP3 H131379 3.344 2.733 3.688 -0.9000 0.7318 -0.2184 24935TIP3 H231380 3.350 2.708 3.539 2.2752 -1.1717 0.1200 24936TIP3 OH231381 8.263 0.766 10.068 -0.1120 0.2134 0.0338 24936TIP3 H131382 8.261 0.856 10.037 -0.6496 0.1225 -0.2042 24936TIP3 H231383 8.188 0.724 10.026 -0.3202 -0.1439 0.7463 24937TIP3 OH231384 6.253 0.446 3.798 0.1217 0.3087 -0.0007 24937TIP3 H131385 6.224 0.358 3.774 1.7670 -0.4505 0.6363 24937TIP3 H231386 6.344 0.435 3.824 0.0967 2.0605 0.9992 24938TIP3 OH231387 7.166 10.556 12.306 0.1123 -1.0196 0.3914 24938TIP3 H131388 7.147 10.465 12.327 1.3579 -1.4736 -0.3650 24938TIP3 H231389 7.225 10.585 12.376 2.7889 -1.9864 -1.3085 24939TIP3 OH231390 9.775 0.460 12.088 -0.1803 -0.3685 0.1636 24939TIP3 H131391 9.756 0.388 12.149 -0.7161 0.1154 0.5782 24939TIP3 H231392 9.729 0.434 12.008 -1.7569 0.2631 0.8181 24940TIP3 OH231393 9.226 2.569 12.160 0.1793 0.1355 0.3671 24940TIP3 H131394 9.225 2.530 12.073 0.1552 0.0680 0.3976 24940TIP3 H231395 9.264 2.502 12.216 -0.9298 -0.2951 0.6274 24941TIP3 OH231396 8.054 9.339 4.405 -0.2510 -0.1554 0.1587 24941TIP3 H131397 8.099 9.351 4.488 -0.5426 1.2981 0.1286 24941TIP3 H231398 8.109 9.384 4.341 0.2028 -1.6237 -0.5448 24942TIP3 OH231399 11.079 4.151 11.730 -0.4477 0.7187 -0.2288 24942TIP3 H131400 11.163 4.190 11.706 -0.0675 -0.3346 -0.6507 24942TIP3 H231401 11.019 4.226 11.736 0.3965 1.4268 -0.4318 24943TIP3 OH231402 6.841 7.318 12.587 0.2148 -0.4526 -0.0139 24943TIP3 H131403 6.895 7.381 12.539 -0.4508 0.5149 0.4887 24943TIP3 H231404 6.903 7.269 12.640 0.6209 0.6682 0.5772 24944TIP3 OH231405 9.572 9.834 0.269 0.0929 -0.5054 0.2943 24944TIP3 H131406 9.481 9.849 0.294 -0.0761 0.0080 -0.5967 24944TIP3 H231407 9.620 9.906 0.311 -0.1586 0.2218 -0.6262 24945TIP3 OH231408 11.457 10.034 11.173 0.4912 -0.0555 0.0649 24945TIP3 H131409 11.453 9.957 11.230 -0.8370 0.8571 1.3005 24945TIP3 H231410 11.403 10.011 11.097 0.8170 -0.6545 0.0165 24946TIP3 OH231411 0.224 2.184 10.065 0.4590 -0.2115 0.1257 24946TIP3 H131412 0.235 2.095 10.030 -1.8292 -1.3608 2.0064 24946TIP3 H231413 0.248 2.242 9.993 1.1463 -2.3566 -1.4608 24947TIP3 OH231414 9.774 4.118 10.140 -0.0492 -0.4193 -0.5094 24947TIP3 H131415 9.819 4.094 10.221 1.2396 1.6351 -0.5433 24947TIP3 H231416 9.698 4.168 10.169 -1.1554 -1.9971 -0.5371 24948TIP3 OH231417 6.501 6.119 0.707 0.2141 -0.3832 0.2841 24948TIP3 H131418 6.469 6.208 0.716 -0.7262 -0.8083 1.5377 24948TIP3 H231419 6.531 6.112 0.616 -1.0733 0.7551 -0.2566 24949TIP3 OH231420 8.844 11.403 4.011 0.4520 -0.0987 -0.0563 24949TIP3 H131421 8.768 11.438 4.057 0.1020 -0.6058 -0.2294 24949TIP3 H231422 8.914 11.466 4.026 0.2442 -0.0799 0.8740 24950TIP3 OH231423 2.559 11.469 11.649 0.0254 -0.1577 -0.8725 24950TIP3 H131424 2.617 11.509 11.584 -0.1165 -2.1668 -2.3307 24950TIP3 H231425 2.537 11.540 11.709 2.3748 1.1311 -1.4234 24951TIP3 OH231426 4.747 1.023 0.414 -0.2357 -0.4609 0.0756 24951TIP3 H131427 4.822 0.981 0.455 -1.1620 -1.0443 1.2302 24951TIP3 H231428 4.761 1.010 0.320 1.2097 -0.3425 0.2496 24952TIP3 OH231429 8.165 9.797 13.504 0.6360 -0.4475 -0.7443 24952TIP3 H131430 8.132 9.724 13.453 1.8222 0.2202 -2.5376 24952TIP3 H231431 8.096 9.814 13.569 -0.9701 -1.2609 -2.1745 24953TIP3 OH231432 7.515 5.377 10.943 -0.4838 -0.3251 -0.3662 24953TIP3 H131433 7.532 5.321 10.868 -0.5890 -1.4518 0.4149 24953TIP3 H231434 7.577 5.347 11.010 -0.2809 0.7568 -0.0441 24954TIP3 OH231435 3.473 4.261 1.316 0.4323 -0.1694 0.0245 24954TIP3 H131436 3.478 4.353 1.341 0.5213 -0.3533 0.7290 24954TIP3 H231437 3.411 4.223 1.378 -1.5835 -0.0933 -1.8429 24955TIP3 OH231438 6.030 11.094 4.827 0.3457 0.5563 0.0388 24955TIP3 H131439 5.948 11.141 4.844 0.1052 0.7823 -1.6009 24955TIP3 H231440 6.095 11.163 4.819 0.7290 0.3749 1.3540 24956TIP3 OH231441 6.486 7.820 0.506 0.5822 0.0432 -0.0106 24956TIP3 H131442 6.459 7.775 0.586 -2.5947 -1.2594 -1.6405 24956TIP3 H231443 6.519 7.751 0.449 -0.4735 0.3838 -1.0650 24957TIP3 OH231444 7.600 10.631 8.914 -0.0450 -0.7056 0.4794 24957TIP3 H131445 7.600 10.599 8.824 0.9855 -0.4325 0.3772 24957TIP3 H231446 7.527 10.693 8.917 0.6920 0.2428 -0.5197 24958TIP3 OH231447 9.264 2.656 0.307 -1.1102 -0.4334 0.4302 24958TIP3 H131448 9.223 2.616 0.230 -1.4548 1.0716 -0.2066 24958TIP3 H231449 9.191 2.682 0.362 -0.9790 0.9168 -0.0083 24959TIP3 OH231450 1.058 11.250 10.006 0.6506 0.0920 0.1752 24959TIP3 H131451 1.067 11.339 10.040 0.1845 -0.2608 1.2541 24959TIP3 H231452 1.013 11.202 10.075 0.7295 -0.9435 -0.4707 24960TIP3 OH231453 8.658 2.519 1.150 -0.5304 0.2713 -0.3036 24960TIP3 H131454 8.572 2.560 1.150 -0.2699 0.8414 -0.9299 24960TIP3 H231455 8.647 2.441 1.096 -1.1060 -0.7004 1.1497 24961TIP3 OH231456 1.450 1.716 1.990 0.1764 0.8199 0.3355 24961TIP3 H131457 1.487 1.776 2.055 0.1516 1.1543 0.0368 24961TIP3 H231458 1.487 1.631 2.014 2.2153 1.3440 -0.7418 24962TIP3 OH231459 5.580 8.500 0.249 -0.6375 0.2130 0.3809 24962TIP3 H131460 5.568 8.457 0.164 0.7617 -0.3064 0.4203 24962TIP3 H231461 5.659 8.553 0.238 -2.0498 2.4672 0.4849 24963TIP3 OH231462 3.686 8.769 3.665 0.6801 0.1210 -0.2792 24963TIP3 H131463 3.608 8.739 3.619 0.0152 1.1258 0.1503 24963TIP3 H231464 3.688 8.864 3.650 0.7815 0.3835 1.2255 24964TIP3 OH231465 2.877 3.024 1.684 -0.0037 -0.1565 0.1790 24964TIP3 H131466 2.819 3.081 1.634 0.7978 -0.2480 -0.9006 24964TIP3 H231467 2.867 3.053 1.775 -1.7788 -0.2428 0.0374 24965TIP3 OH231468 11.349 2.133 12.126 0.0594 -0.0129 -0.3631 24965TIP3 H131469 11.440 2.115 12.153 0.1614 -0.5323 -1.0355 24965TIP3 H231470 11.347 2.227 12.109 0.4891 -0.0109 -0.4104 24966TIP3 OH231471 2.101 8.169 11.351 -0.8859 -0.1153 0.1069 24966TIP3 H131472 2.158 8.244 11.368 -0.7772 -0.0550 -0.5059 24966TIP3 H231473 2.051 8.194 11.274 0.0020 -1.1522 -0.8283 24967TIP3 OH231474 11.272 4.443 2.297 -0.2726 0.3179 0.5423 24967TIP3 H131475 11.208 4.371 2.298 -2.0758 1.8204 -0.1853 24967TIP3 H231476 11.354 4.402 2.323 -1.5021 -1.7327 1.4877 24968TIP3 OH231477 9.020 1.887 11.728 -0.3161 -0.2038 0.2005 24968TIP3 H131478 9.074 1.884 11.649 -0.5763 3.6520 -0.2853 24968TIP3 H231479 9.053 1.962 11.777 -1.9936 -0.7986 2.4156 24969TIP3 OH231480 0.175 10.566 13.534 -0.4099 0.0876 -0.2978 24969TIP3 H131481 0.204 10.492 13.480 0.9187 0.1705 0.2483 24969TIP3 H231482 0.253 10.621 13.542 -1.0155 0.8604 0.4189 24970TIP3 OH231483 2.789 4.540 1.868 0.2723 0.4229 -0.1418 24970TIP3 H131484 2.695 4.555 1.861 0.0957 0.5583 1.8594 24970TIP3 H231485 2.803 4.516 1.960 2.0813 -0.4494 -0.5894 24971TIP3 OH231486 3.770 6.493 12.094 0.1783 0.4010 -0.6757 24971TIP3 H131487 3.701 6.541 12.049 0.0028 -0.2395 -1.1070 24971TIP3 H231488 3.848 6.547 12.084 -0.5510 1.9186 1.1599 24972TIP3 OH231489 8.736 9.374 0.743 0.1080 0.2224 -0.2365 24972TIP3 H131490 8.735 9.344 0.652 0.0962 -0.4235 -0.0310 24972TIP3 H231491 8.690 9.458 0.742 1.1877 0.8295 -1.0296 24973TIP3 OH231492 1.429 0.347 4.389 0.9896 -0.5206 0.0356 24973TIP3 H131493 1.485 0.348 4.467 0.5699 0.0907 0.3383 24973TIP3 H231494 1.459 0.271 4.339 1.4753 -0.7347 0.6372 24974TIP3 OH231495 7.920 7.460 0.320 -0.2948 0.5874 0.4664 24974TIP3 H131496 7.908 7.373 0.283 -1.0544 0.8824 -0.0107 24974TIP3 H231497 7.837 7.481 0.362 0.1575 0.7528 1.3089 24975TIP3 OH231498 1.127 8.948 11.595 -0.2867 0.0487 -0.7120 24975TIP3 H131499 1.173 8.989 11.669 0.3735 -0.0308 -1.0717 24975TIP3 H231500 1.044 8.918 11.632 0.8135 -1.7416 0.4957 24976TIP3 OH231501 11.100 1.538 11.144 0.2184 -0.0468 -0.2135 24976TIP3 H131502 11.176 1.499 11.100 1.0187 1.2287 0.0126 24976TIP3 H231503 11.028 1.523 11.083 0.3561 -2.3791 0.1057 24977TIP3 OH231504 3.770 3.252 3.723 -0.6000 -0.9349 0.0912 24977TIP3 H131505 3.811 3.272 3.638 -1.0663 0.5874 0.1871 24977TIP3 H231506 3.844 3.234 3.781 -0.2447 -1.4093 -0.4938 24978TIP3 OH231507 9.552 10.915 1.215 -0.0936 -0.4949 0.0182 24978TIP3 H131508 9.633 10.961 1.193 -0.5746 0.1304 -0.4838 24978TIP3 H231509 9.569 10.824 1.191 -0.1337 -0.0677 -1.7501 24979TIP3 OH231510 1.156 4.269 3.332 0.4779 0.2158 0.8174 24979TIP3 H131511 1.110 4.188 3.356 -0.5162 -0.2743 -2.2335 24979TIP3 H231512 1.089 4.322 3.289 1.6593 1.6424 0.6749 24980TIP3 OH231513 8.441 11.220 12.880 -0.1671 -0.4336 0.2602 24980TIP3 H131514 8.479 11.162 12.815 -1.1188 -0.9596 0.1555 24980TIP3 H231515 8.479 11.190 12.963 -0.3084 -0.9106 0.1550 24981TIP3 OH231516 8.108 9.055 3.263 0.3568 0.4919 0.2211 24981TIP3 H131517 8.124 9.149 3.251 1.2894 0.3332 0.1569 24981TIP3 H231518 8.187 9.013 3.229 -0.0322 -0.3157 0.3048 24982TIP3 OH231519 3.311 6.375 2.638 -1.0398 0.2417 0.1167 24982TIP3 H131520 3.292 6.376 2.544 0.3836 -0.4392 -0.2117 24982TIP3 H231521 3.365 6.452 2.653 -1.8331 0.7283 0.5242 24983TIP3 OH231522 9.509 1.755 11.222 0.6303 -0.2531 0.0156 24983TIP3 H131523 9.566 1.820 11.182 0.9018 -0.3391 0.2546 24983TIP3 H231524 9.551 1.735 11.306 1.7786 -2.3491 -0.9706 24984TIP3 OH231525 2.231 6.529 13.071 -0.3469 0.1488 -0.0003 24984TIP3 H131526 2.289 6.539 13.147 0.3372 -1.8921 -0.1732 24984TIP3 H231527 2.291 6.512 12.998 -1.0978 -0.7120 -0.4364 24985TIP3 OH231528 5.462 9.612 10.590 -0.0679 0.1396 -0.1955 24985TIP3 H131529 5.454 9.597 10.685 -0.6754 1.7309 0.0338 24985TIP3 H231530 5.382 9.575 10.554 -0.8886 1.4741 0.1937 24986TIP3 OH231531 8.028 6.345 3.513 0.0104 0.1092 -0.1084 24986TIP3 H131532 8.073 6.426 3.487 -1.5903 0.2048 -2.9564 24986TIP3 H231533 8.099 6.282 3.526 1.1459 0.7058 -2.7390 24987TIP3 OH231534 8.687 2.482 11.526 0.1667 0.2807 -0.0096 24987TIP3 H131535 8.664 2.467 11.618 -1.2634 0.3302 -0.3450 24987TIP3 H231536 8.639 2.416 11.477 0.9118 0.2577 -0.7418 24988TIP3 OH231537 4.096 2.174 11.150 -0.0789 -0.4203 -0.5789 24988TIP3 H131538 4.007 2.153 11.122 0.8722 -1.4684 -3.1520 24988TIP3 H231539 4.088 2.195 11.242 -2.9199 -0.9535 -0.6180 24989TIP3 OH231540 0.890 9.296 10.651 -0.0597 0.5467 -0.3812 24989TIP3 H131541 0.979 9.285 10.618 0.2976 2.6935 -0.2944 24989TIP3 H231542 0.871 9.214 10.697 2.0793 0.2421 0.0817 24990TIP3 OH231543 9.786 4.254 13.254 0.3416 0.5211 -0.4832 24990TIP3 H131544 9.709 4.299 13.290 0.3419 0.6970 -0.7031 24990TIP3 H231545 9.768 4.161 13.271 0.3920 0.6057 0.0732 24991TIP3 OH231546 8.330 7.743 3.900 -0.2319 -0.1075 0.1965 24991TIP3 H131547 8.271 7.790 3.841 -0.7882 -1.7038 -0.5739 24991TIP3 H231548 8.331 7.795 3.980 -0.7210 1.2627 -0.6655 24992TIP3 OH231549 6.049 0.034 8.580 0.1073 -0.3278 0.1818 24992TIP3 H131550 6.135 0.055 8.616 -0.5556 0.6427 1.2632 24992TIP3 H231551 6.049 0.074 8.493 0.5645 0.0781 0.3626 24993TIP3 OH231552 2.084 4.253 9.308 -0.2562 0.2902 0.2682 24993TIP3 H131553 2.097 4.338 9.267 -1.0841 -0.0061 -0.6667 24993TIP3 H231554 2.027 4.271 9.383 0.0851 0.6370 0.4471 24994TIP3 OH231555 6.733 5.908 3.562 0.0490 0.1921 -0.3488 24994TIP3 H131556 6.639 5.893 3.553 0.0559 0.4088 -0.8508 24994TIP3 H231557 6.741 6.001 3.581 0.0499 -0.2272 1.9619 24995TIP3 OH231558 11.330 9.776 4.938 0.5707 0.0114 -0.1880 24995TIP3 H131559 11.351 9.859 4.894 3.2153 -0.6835 -0.4181 24995TIP3 H231560 11.300 9.802 5.024 -0.2058 1.2591 -0.8034 24996TIP3 OH231561 6.860 7.141 4.693 0.0814 -0.5123 0.0163 24996TIP3 H131562 6.868 7.046 4.706 -0.1209 -0.5509 -0.1340 24996TIP3 H231563 6.768 7.161 4.714 0.2019 -0.2999 0.3458 24997TIP3 OH231564 8.371 8.291 11.854 -0.2791 0.3575 0.3217 24997TIP3 H131565 8.329 8.219 11.806 -0.1231 0.4750 0.0054 24997TIP3 H231566 8.333 8.287 11.941 0.6209 -0.8700 0.6784 24998TIP3 OH231567 8.824 10.950 11.589 0.7472 0.0559 0.1882 24998TIP3 H131568 8.886 10.924 11.521 2.1617 -1.8197 2.0654 24998TIP3 H231569 8.738 10.929 11.552 1.5473 -2.2466 -0.5200 24999TIP3 OH231570 7.319 5.897 10.112 0.2462 -0.2862 -0.0395 24999TIP3 H131571 7.331 5.991 10.128 0.6724 -0.5783 1.5482 24999TIP3 H231572 7.336 5.856 10.197 -1.6003 -1.6650 -0.2713 25000TIP3 OH231573 0.854 5.073 11.465 0.1770 0.3531 -0.1573 25000TIP3 H131574 0.933 5.059 11.413 -1.6909 -0.5405 -2.9696 25000TIP3 H231575 0.819 5.157 11.435 -0.2817 0.4559 0.6175 25001TIP3 OH231576 11.548 4.346 13.297 0.4186 -0.2550 0.0327 25001TIP3 H131577 11.478 4.304 13.348 -0.3559 3.4638 2.3974 25001TIP3 H231578 11.608 4.379 13.363 1.1745 1.8952 -1.6331 25002TIP3 OH231579 0.866 4.810 9.501 -0.1011 -0.7013 0.3085 25002TIP3 H131580 0.802 4.743 9.478 -0.2405 -0.8844 1.2040 25002TIP3 H231581 0.898 4.784 9.587 -1.8221 1.5991 1.7426 25003TIP3 OH231582 9.719 8.121 0.154 0.5757 0.3863 0.1861 25003TIP3 H131583 9.812 8.145 0.152 0.8085 -0.4029 1.1696 25003TIP3 H231584 9.692 8.136 0.244 0.1765 -0.9510 0.3050 25004TIP3 OH231585 7.129 3.599 10.548 0.0015 -0.6889 0.0707 25004TIP3 H131586 7.150 3.686 10.583 -0.6600 -0.3778 -0.2762 25004TIP3 H231587 7.186 3.539 10.597 -0.0886 -0.1460 0.8732 25005TIP3 OH231588 0.848 8.639 10.118 0.1149 1.0931 -0.4425 25005TIP3 H131589 0.778 8.665 10.058 -0.3368 0.5926 -0.1472 25005TIP3 H231590 0.858 8.714 10.177 -0.3435 1.0840 -0.3426 25006TIP3 OH231591 9.992 3.269 12.907 0.0346 0.5588 -0.3235 25006TIP3 H131592 9.977 3.175 12.894 1.0993 -0.4812 4.2128 25006TIP3 H231593 10.036 3.297 12.827 -2.1007 -2.2581 -2.7095 25007TIP3 OH231594 11.535 4.346 2.286 -0.7825 0.0075 0.2577 25007TIP3 H131595 11.571 4.281 2.346 0.6956 0.6724 0.1195 25007TIP3 H231596 11.569 4.321 2.200 -0.2656 0.9013 0.1913 25008TIP3 OH231597 6.660 11.357 10.113 -0.2873 0.0989 0.3603 25008TIP3 H131598 6.640 11.348 10.206 -1.3934 -1.5402 -0.0013 25008TIP3 H231599 6.578 11.384 10.073 -0.5124 -1.5922 -0.4288 25009TIP3 OH231600 3.979 0.715 1.900 -0.5435 -0.2344 0.1167 25009TIP3 H131601 3.949 0.763 1.977 0.8687 0.6360 0.1455 25009TIP3 H231602 3.988 0.625 1.931 0.9931 0.2747 1.2946 25010TIP3 OH231603 1.840 5.817 10.282 0.4137 -0.0207 -0.6819 25010TIP3 H131604 1.871 5.851 10.198 -0.0931 -0.4819 -1.0664 25010TIP3 H231605 1.869 5.881 10.346 -2.1761 2.2354 -1.5540 25011TIP3 OH231606 3.566 4.970 0.970 0.0967 -0.1502 0.1018 25011TIP3 H131607 3.573 4.934 0.881 -0.6828 0.3055 -0.1474 25011TIP3 H231608 3.650 4.948 1.010 -0.2959 -2.1640 -0.0682 25012TIP3 OH231609 11.263 9.610 8.590 -0.2281 0.3003 -0.5394 25012TIP3 H131610 11.186 9.590 8.643 1.2105 -0.1759 1.4882 25012TIP3 H231611 11.295 9.525 8.560 -0.0863 0.4399 -0.7879 25013TIP3 OH231612 8.383 2.940 11.989 -0.4777 0.2361 0.0360 25013TIP3 H131613 8.460 2.955 11.935 2.0191 0.2534 3.2644 25013TIP3 H231614 8.419 2.916 12.075 -4.0775 1.5746 2.1154 25014TIP3 OH231615 8.607 9.726 13.545 0.0838 -0.0478 0.0660 25014TIP3 H131616 8.678 9.753 13.486 0.3255 -2.4138 -0.8137 25014TIP3 H231617 8.651 9.705 13.627 -0.0136 1.4128 0.5118 25015TIP3 OH231618 0.907 7.812 9.960 0.4622 -0.5269 0.4710 25015TIP3 H131619 0.815 7.803 9.933 0.5784 -1.1059 0.2587 25015TIP3 H231620 0.912 7.763 10.043 0.4036 0.1557 0.8826 25016TIP3 OH231621 6.850 10.378 0.367 0.4944 -0.9821 -0.1613 25016TIP3 H131622 6.805 10.368 0.283 3.1718 2.0528 -2.1609 25016TIP3 H231623 6.779 10.390 0.430 -1.6045 -0.4611 -2.4581 25017TIP3 OH231624 7.331 8.781 4.412 -0.5860 -0.3356 -0.1468 25017TIP3 H131625 7.374 8.861 4.441 -0.4353 -0.1256 -0.9236 25017TIP3 H231626 7.247 8.810 4.376 -1.4404 -0.7518 1.4413 25018TIP3 OH231627 3.638 4.223 8.570 0.1125 0.0733 -0.0902 25018TIP3 H131628 3.695 4.153 8.540 1.4985 1.4789 -0.9368 25018TIP3 H231629 3.690 4.303 8.558 -0.3052 1.0416 3.4578 25019TIP3 OH231630 10.686 -0.013 12.264 -0.4640 -0.6199 0.3125 25019TIP3 H131631 10.680 0.081 12.281 -0.2809 -0.1881 -1.7154 25019TIP3 H231632 10.596 -0.040 12.248 -0.7138 -1.1498 2.3985 25020TIP3 OH231633 9.601 4.843 12.861 -0.3842 -0.1975 -0.0572 25020TIP3 H131634 9.576 4.822 12.951 1.1219 1.0810 0.7282 25020TIP3 H231635 9.613 4.938 12.862 -2.3440 0.1569 -2.1839 25021TIP3 OH231636 1.381 8.477 11.743 -0.3187 1.2880 0.0022 25021TIP3 H131637 1.314 8.446 11.804 0.7769 1.8595 1.5786 25021TIP3 H231638 1.337 8.544 11.691 -0.9010 1.9512 1.2799 25022TIP3 OH231639 1.672 0.355 1.095 -0.1868 -0.1126 -0.0228 25022TIP3 H131640 1.601 0.305 1.053 1.0174 -0.0749 -2.2610 25022TIP3 H231641 1.752 0.323 1.053 0.7495 2.7264 -0.6331 25023TIP3 OH231642 7.332 10.613 4.293 -0.3075 -0.1236 0.8963 25023TIP3 H131643 7.275 10.621 4.369 -0.0087 0.5612 1.0580 25023TIP3 H231644 7.411 10.660 4.317 -0.2040 0.0951 0.1686 25024TIP3 OH231645 0.032 5.588 13.485 0.1621 0.4245 -0.2837 25024TIP3 H131646 -0.007 5.635 13.558 1.6818 1.8587 -0.3283 25024TIP3 H231647 0.054 5.502 13.520 -0.6885 0.4863 0.4365 25025TIP3 OH231648 7.584 9.129 12.148 0.4791 0.0598 -0.0442 25025TIP3 H131649 7.586 9.157 12.239 -1.6490 2.7570 -0.6897 25025TIP3 H231650 7.670 9.155 12.113 0.7209 0.4286 0.8043 25026TIP3 OH231651 0.389 10.533 2.600 -0.0530 0.1703 -0.9583 25026TIP3 H131652 0.454 10.546 2.669 -1.8386 2.5813 0.4202 25026TIP3 H231653 0.339 10.457 2.629 -0.1410 0.5429 -0.0751 25027TIP3 OH231654 6.287 10.519 10.229 -0.1928 0.3870 -0.3598 25027TIP3 H131655 6.220 10.478 10.175 0.9549 0.6228 -2.0340 25027TIP3 H231656 6.238 10.572 10.292 -1.6105 -1.2449 -0.0149 25028TIP3 OH231657 0.622 9.057 13.551 -0.0980 -0.2823 0.0081 25028TIP3 H131658 0.652 8.966 13.556 2.2903 0.2955 -1.9376 25028TIP3 H231659 0.563 9.059 13.475 0.0806 -0.1497 -0.1277 25029TIP3 OH231660 10.440 2.318 2.660 -0.2183 0.0865 -0.4227 25029TIP3 H131661 10.388 2.283 2.587 -0.9419 -1.2245 0.6786 25029TIP3 H231662 10.505 2.374 2.618 -1.9139 1.0325 -1.9322 25030TIP3 OH231663 8.815 7.621 13.391 0.4312 -0.5923 -0.1683 25030TIP3 H131664 8.870 7.542 13.388 1.1802 -0.1896 1.6117 25030TIP3 H231665 8.753 7.604 13.461 -2.0602 -1.1627 -2.3287 25031TIP3 OH231666 1.749 6.926 13.103 -0.1181 0.0570 -0.2810 25031TIP3 H131667 1.792 7.011 13.111 2.4822 -1.2104 0.5241 25031TIP3 H231668 1.762 6.884 13.189 0.1665 -1.7683 -1.1554 25032TIP3 OH231669 6.212 6.745 9.099 0.2310 0.0497 0.0254 25032TIP3 H131670 6.211 6.812 9.032 2.7050 0.3057 0.1438 25032TIP3 H231671 6.291 6.695 9.082 0.3468 -0.5795 2.0752 25033TIP3 OH231672 6.898 3.563 1.387 -0.4360 0.3755 -0.0333 25033TIP3 H131673 6.911 3.523 1.474 -0.6641 -1.9496 -0.9868 25033TIP3 H231674 6.985 3.560 1.347 -0.1135 2.3624 0.4152 25034TIP3 OH231675 7.640 10.975 4.364 -0.2546 -0.6444 0.7686 25034TIP3 H131676 7.576 11.040 4.334 -0.6166 -1.2038 0.2957 25034TIP3 H231677 7.715 10.986 4.306 -0.3311 -0.6601 0.6649 25035TIP3 OH231678 7.162 1.543 1.373 -0.7406 -0.2042 0.0924 25035TIP3 H131679 7.232 1.505 1.321 1.3537 -2.1024 3.8446 25035TIP3 H231680 7.086 1.487 1.357 0.1525 -1.3856 -0.1282 25036TIP3 OH231681 2.296 1.664 3.414 -0.4237 -0.0815 -0.2927 25036TIP3 H131682 2.232 1.706 3.356 -0.3584 -1.2013 -1.2114 25036TIP3 H231683 2.264 1.574 3.422 -0.4329 0.0456 1.4360 25037TIP3 OH231684 5.810 1.448 4.363 0.0036 0.3526 0.0914 25037TIP3 H131685 5.874 1.420 4.427 1.0162 -0.7597 -1.3491 25037TIP3 H231686 5.734 1.476 4.415 0.8330 -0.3732 1.7462 25038TIP3 OH231687 0.529 10.974 2.267 0.2097 0.3439 -0.2138 25038TIP3 H131688 0.471 11.023 2.326 -1.8205 -2.1037 0.0126 25038TIP3 H231689 0.532 11.026 2.187 -1.3635 1.1385 0.2084 25039TIP3 OH231690 9.522 10.117 11.362 -0.4049 0.4034 -0.0108 25039TIP3 H131691 9.434 10.143 11.335 -0.7364 1.5574 1.9633 25039TIP3 H231692 9.562 10.197 11.396 0.0599 -0.7797 2.4537 25040TIP3 OH231693 1.430 10.899 12.645 0.2139 0.0319 0.1351 25040TIP3 H131694 1.460 10.981 12.606 -0.5129 -0.3976 -1.3994 25040TIP3 H231695 1.502 10.871 12.701 0.8658 1.2206 -0.0939 25041TIP3 OH231696 9.982 0.233 3.274 0.5326 -0.4419 -0.2020 25041TIP3 H131697 9.939 0.151 3.253 1.0672 -1.0248 0.8848 25041TIP3 H231698 10.062 0.233 3.221 0.2506 -0.3499 -0.6299 25042TIP3 OH231699 6.563 3.517 10.106 -0.3817 -0.8306 0.2335 25042TIP3 H131700 6.637 3.577 10.109 -0.2698 -0.9207 -0.5089 25042TIP3 H231701 6.488 3.571 10.082 0.1076 -1.2812 -2.6946 25043TIP3 OH231702 0.210 7.494 2.005 -0.0255 0.0325 0.5694 25043TIP3 H131703 0.155 7.518 1.931 2.1452 0.5355 -1.0029 25043TIP3 H231704 0.223 7.576 2.052 1.6261 0.5910 -0.7334 25044TIP3 OH231705 8.118 8.590 11.185 0.5277 -0.1305 0.1692 25044TIP3 H131706 8.045 8.647 11.158 0.8809 -0.3902 -1.4022 25044TIP3 H231707 8.153 8.632 11.264 0.2908 1.4276 -0.5227 25045TIP3 OH231708 7.225 11.502 10.512 0.2644 -0.4339 -0.3853 25045TIP3 H131709 7.227 11.558 10.434 0.4253 1.4212 0.8662 25045TIP3 H231710 7.140 11.458 10.508 -0.1682 0.4307 -1.0855 25046TIP3 OH231711 3.681 11.449 0.641 -0.2326 0.2892 -0.1325 25046TIP3 H131712 3.612 11.418 0.700 -0.3750 -1.1963 -1.0370 25046TIP3 H231713 3.756 11.394 0.661 0.4725 1.3768 0.2961 25047TIP3 OH231714 3.727 11.337 13.497 0.4708 -0.3447 -0.6748 25047TIP3 H131715 3.671 11.276 13.544 -1.5304 1.6287 -0.3187 25047TIP3 H231716 3.776 11.383 13.565 -0.9107 1.0776 -0.5790 25048TIP3 OH231717 1.801 8.448 10.314 0.1595 0.2731 -0.6006 25048TIP3 H131718 1.735 8.433 10.246 -0.9306 -0.0219 0.5000 25048TIP3 H231719 1.782 8.536 10.347 -0.9037 -0.5201 0.9983 25049TIP3 OH231720 9.931 0.653 9.795 -0.5967 -1.3370 0.0039 25049TIP3 H131721 9.960 0.564 9.779 -2.0084 -1.5992 -1.2948 25049TIP3 H231722 10.002 0.693 9.846 0.6485 -2.7873 -0.5313 25050TIP3 OH231723 3.300 11.550 9.508 0.0249 -0.3341 0.1702 25050TIP3 H131724 3.207 11.548 9.531 -0.0151 0.6460 0.1479 25050TIP3 H231725 3.331 11.634 9.542 1.0179 -0.8517 0.5777 25051TIP3 OH231726 10.309 5.620 4.251 0.0627 -0.1846 0.0414 25051TIP3 H131727 10.309 5.613 4.347 -1.7768 1.6711 0.2361 25051TIP3 H231728 10.402 5.627 4.228 0.5138 -0.1034 1.7365 25052TIP3 OH231729 10.956 2.108 2.771 0.6683 -0.5101 -0.1789 25052TIP3 H131730 11.051 2.105 2.784 0.5950 2.0535 1.6880 25052TIP3 H231731 10.943 2.073 2.683 3.9305 3.3353 -2.5766 25053TIP3 OH231732 6.909 3.986 3.900 -0.3807 0.4074 -0.1232 25053TIP3 H131733 6.922 4.016 3.810 -1.3318 0.5106 -0.2444 25053TIP3 H231734 6.851 4.052 3.939 -0.3058 0.1473 0.4430 25054TIP3 OH231735 0.143 8.465 9.542 0.1268 -0.1646 0.5763 25054TIP3 H131736 0.223 8.481 9.491 -0.3746 1.1194 0.1436 25054TIP3 H231737 0.173 8.417 9.619 1.0038 -1.5795 -0.5837 25055TIP3 OH231738 3.310 6.576 8.920 -0.0124 0.7055 0.5654 25055TIP3 H131739 3.400 6.583 8.889 -0.4077 1.7288 -0.4240 25055TIP3 H231740 3.280 6.491 8.886 0.5090 0.4354 0.7554 25056TIP3 OH231741 6.067 7.138 10.302 -0.2623 0.5453 0.3396 25056TIP3 H131742 6.131 7.106 10.366 -0.4632 0.9130 0.7236 25056TIP3 H231743 6.117 7.197 10.245 0.3754 -1.2317 -1.0442 25057TIP3 OH231744 6.809 7.242 11.356 0.1834 0.4852 0.2447 25057TIP3 H131745 6.869 7.187 11.306 -1.1984 -0.9321 0.0771 25057TIP3 H231746 6.816 7.210 11.446 -0.6709 -0.0373 0.1368 25058TIP3 OH231747 4.246 0.074 11.232 -0.0830 0.2638 -0.0036 25058TIP3 H131748 4.258 0.096 11.140 -0.3953 1.3603 0.1925 25058TIP3 H231749 4.197 0.149 11.268 0.4517 0.0791 1.1553 25059TIP3 OH231750 3.888 0.509 9.057 0.4363 -0.8546 0.3330 25059TIP3 H131751 3.801 0.472 9.040 -0.8266 1.3891 1.5259 25059TIP3 H231752 3.930 0.510 8.971 -0.3019 -2.8657 -0.1133 25060TIP3 OH231753 9.415 4.623 13.353 -0.2085 0.2676 0.4776 25060TIP3 H131754 9.498 4.670 13.365 -1.4120 2.7525 -0.2397 25060TIP3 H231755 9.362 4.647 13.428 -0.7425 -0.2299 0.2665 25061TIP3 OH231756 10.038 1.914 11.071 0.0734 0.4418 0.0439 25061TIP3 H131757 10.107 1.890 11.010 0.3671 0.1666 0.4759 25061TIP3 H231758 10.082 1.964 11.140 -0.4752 1.9948 -0.6702 25062TIP3 OH231759 2.497 11.600 11.201 0.1921 0.3672 -0.0761 25062TIP3 H131760 2.554 11.599 11.278 0.0768 1.0241 0.0262 25062TIP3 H231761 2.553 11.634 11.131 -0.0011 0.8065 -0.0252 25063TIP3 OH231762 1.810 1.952 13.530 -0.1809 0.6186 0.3545 25063TIP3 H131763 1.812 1.858 13.509 1.7496 0.9997 -1.5266 25063TIP3 H231764 1.883 1.964 13.591 0.6304 1.1194 -0.6842 25064TIP3 OH231765 10.678 5.843 10.564 -0.3940 -0.0256 -0.0591 25064TIP3 H131766 10.707 5.862 10.475 1.2143 0.7241 0.6024 25064TIP3 H231767 10.584 5.826 10.555 -0.0482 -1.2084 -2.0712 25065TIP3 OH231768 9.612 8.461 0.561 0.2466 0.2416 -0.2206 25065TIP3 H131769 9.568 8.468 0.646 -0.6919 -0.8424 -0.5924 25065TIP3 H231770 9.635 8.551 0.538 -2.6253 1.0034 -0.4311 25066TIP3 OH231771 1.585 0.907 10.500 -0.1324 -0.5252 -0.0911 25066TIP3 H131772 1.529 0.925 10.576 0.2424 0.5137 -0.0480 25066TIP3 H231773 1.552 0.964 10.431 0.7590 -0.0166 -0.1132 25067TIP3 OH231774 0.411 1.542 0.973 -0.1026 -0.0935 0.1920 25067TIP3 H131775 0.318 1.543 0.994 0.2176 -1.2063 1.8498 25067TIP3 H231776 0.446 1.467 1.021 1.2576 -1.1415 -2.2620 25068TIP3 OH231777 2.574 2.042 12.466 0.0122 0.1593 -0.9578 25068TIP3 H131778 2.520 2.100 12.519 0.6345 -0.3917 0.3465 25068TIP3 H231779 2.656 2.089 12.454 1.6565 -1.3829 2.5498 25069TIP3 OH231780 2.161 2.564 13.464 -0.0072 0.3040 -0.2339 25069TIP3 H131781 2.099 2.532 13.399 1.3433 0.6722 -1.7897 25069TIP3 H231782 2.109 2.616 13.524 -1.3103 -0.0213 -1.0380 25070TIP3 OH231783 11.374 1.289 8.602 -0.2216 -0.4595 -0.0717 25070TIP3 H131784 11.443 1.225 8.621 -0.5077 -0.8250 -0.2511 25070TIP3 H231785 11.321 1.247 8.534 0.1614 0.3806 -0.8969 25071TIP3 OH231786 3.658 11.027 4.064 0.0128 -0.2549 -0.3292 25071TIP3 H131787 3.678 11.117 4.089 -0.7481 -0.8028 2.6386 25071TIP3 H231788 3.742 10.983 4.061 0.3020 0.3217 -0.7799 25072TIP3 OH231789 2.503 4.623 4.599 0.1384 0.1723 0.4687 25072TIP3 H131790 2.446 4.589 4.530 0.1659 0.7787 0.1331 25072TIP3 H231791 2.591 4.600 4.572 0.1399 0.2982 0.3675 25073TIP3 OH231792 10.011 6.816 1.564 0.3363 -0.2640 -0.7881 25073TIP3 H131793 10.079 6.821 1.632 1.3069 -0.0809 -1.7505 25073TIP3 H231794 9.932 6.847 1.608 1.5408 2.8526 -0.5145 25074TIP3 OH231795 8.873 6.734 10.952 0.2062 0.0525 0.0768 25074TIP3 H131796 8.873 6.708 11.044 -0.1151 -0.2763 -0.0170 25074TIP3 H231797 8.898 6.826 10.954 0.2139 0.0440 0.4922 25075TIP3 OH231798 1.210 6.047 3.172 -0.3750 0.5292 0.1109 25075TIP3 H131799 1.140 6.109 3.150 -1.9550 -1.1842 0.0881 25075TIP3 H231800 1.205 5.979 3.104 -0.9608 -1.3887 1.9768 25076TIP3 OH231801 1.455 9.187 9.601 -0.0943 -0.4199 0.3943 25076TIP3 H131802 1.460 9.105 9.650 0.1528 -0.7797 -0.2214 25076TIP3 H231803 1.544 9.224 9.608 0.0140 -0.6034 -0.0038 25077TIP3 OH231804 6.907 3.363 11.568 0.2945 -0.3958 0.0904 25077TIP3 H131805 6.813 3.361 11.548 -0.3495 1.4029 2.5805 25077TIP3 H231806 6.932 3.270 11.568 -1.9770 -1.1087 1.3315 25078TIP3 OH231807 2.857 10.686 9.417 0.4226 -0.3063 0.4854 25078TIP3 H131808 2.894 10.662 9.502 0.2873 -1.1814 0.3003 25078TIP3 H231809 2.843 10.781 9.424 1.2587 -0.2173 1.1041 25079TIP3 OH231810 6.807 0.633 0.939 0.1436 0.2317 -0.1134 25079TIP3 H131811 6.830 0.565 0.876 -1.8591 -0.9748 0.3632 25079TIP3 H231812 6.874 0.701 0.927 2.2975 -1.8381 -0.5157 25080TIP3 OH231813 11.208 0.093 10.648 0.3370 0.0047 -0.0576 25080TIP3 H131814 11.169 0.009 10.625 0.1601 0.7174 -2.5687 25080TIP3 H231815 11.295 0.091 10.610 -0.1163 1.4083 -1.2668 25081TIP3 OH231816 11.083 11.319 10.918 0.0324 0.4381 -0.0698 25081TIP3 H131817 11.139 11.308 10.842 -1.0760 1.7422 -1.1175 25081TIP3 H231818 11.097 11.410 10.945 0.3686 0.0165 1.2880 25082TIP3 OH231819 9.448 6.673 0.055 0.8327 -0.0290 0.2941 25082TIP3 H131820 9.402 6.664 -0.028 0.0503 -1.8951 0.8678 25082TIP3 H231821 9.537 6.642 0.036 1.8902 3.2858 -0.7366 25083TIP3 OH231822 11.353 3.637 2.139 0.4816 0.6590 -0.2305 25083TIP3 H131823 11.272 3.615 2.185 1.4782 -0.5341 1.0249 25083TIP3 H231824 11.412 3.670 2.207 2.3244 -2.0699 -0.3290 25084TIP3 OH231825 1.033 1.701 12.189 -0.4377 0.6529 -0.4167 25084TIP3 H131826 0.969 1.769 12.168 -0.7493 0.7259 0.6953 25084TIP3 H231827 1.022 1.687 12.283 -0.1787 -0.7306 -0.5789 25085TIP3 OH231828 2.714 5.092 2.556 0.2920 -0.2794 -0.4075 25085TIP3 H131829 2.805 5.113 2.537 0.9021 -0.8831 1.6460 25085TIP3 H231830 2.716 5.002 2.588 -0.7009 0.4137 1.7362 25086TIP3 OH231831 2.000 0.122 10.857 -0.0808 -0.2979 0.6195 25086TIP3 H131832 1.983 0.028 10.867 -2.0650 -0.0269 0.2101 25086TIP3 H231833 1.966 0.144 10.770 0.2701 0.8185 0.7486 25087TIP3 OH231834 7.282 0.970 10.321 0.5655 0.5960 -0.5729 25087TIP3 H131835 7.292 0.875 10.328 -1.4547 0.4499 1.0586 25087TIP3 H231836 7.310 1.003 10.407 -1.7877 1.1317 0.0410 25088TIP3 OH231837 6.818 7.704 10.353 0.0370 -0.1222 -0.2665 25088TIP3 H131838 6.753 7.637 10.374 -1.4667 1.4455 0.3203 25088TIP3 H231839 6.780 7.752 10.279 0.3048 1.0734 0.3488 25089TIP3 OH231840 2.548 0.103 4.277 -0.5696 0.1474 0.4531 25089TIP3 H131841 2.515 0.146 4.199 1.9682 1.6279 0.0902 25089TIP3 H231842 2.475 0.048 4.307 -1.4985 -0.8466 -3.1466 25090TIP3 OH231843 4.309 10.350 0.974 0.3353 0.2737 -0.5629 25090TIP3 H131844 4.336 10.258 0.983 0.9882 0.4741 -0.4237 25090TIP3 H231845 4.342 10.375 0.887 2.5818 1.1523 0.4558 25091TIP3 OH231846 6.345 1.788 9.215 0.3955 0.0659 -0.3235 25091TIP3 H131847 6.349 1.839 9.134 -1.0609 1.4165 0.3947 25091TIP3 H231848 6.425 1.813 9.263 0.4012 0.5942 -0.5990 25092TIP3 OH231849 6.834 9.847 2.547 0.1430 0.4782 0.3301 25092TIP3 H131850 6.809 9.924 2.599 1.5608 0.1215 1.6405 25092TIP3 H231851 6.755 9.822 2.500 -1.1043 1.1182 1.9963 25093TIP3 OH231852 7.153 6.817 11.392 -0.2896 0.1524 -0.2872 25093TIP3 H131853 7.245 6.792 11.389 0.0613 1.4537 -1.4102 25093TIP3 H231854 7.144 6.867 11.473 -0.1452 -0.4255 0.0913 25094TIP3 OH231855 3.035 0.656 9.343 -0.4505 -0.1753 -0.0564 25094TIP3 H131856 3.071 0.571 9.368 -1.5838 0.0450 2.6576 25094TIP3 H231857 3.112 0.714 9.337 0.4699 -1.4651 -2.9861 25095TIP3 OH231858 0.671 0.281 4.769 -0.2166 -0.2724 0.1128 25095TIP3 H131859 0.713 0.208 4.815 -0.6684 -0.6249 -0.0276 25095TIP3 H231860 0.618 0.239 4.701 0.2093 0.2277 -0.5432 25096TIP3 OH231861 8.646 1.384 3.008 0.1696 0.4578 0.0828 25096TIP3 H131862 8.640 1.308 3.066 0.0028 0.9581 0.7262 25096TIP3 H231863 8.587 1.364 2.935 -0.6210 0.3877 0.7314 25097TIP3 OH231864 2.690 4.854 0.585 -0.0089 0.4418 -0.5060 25097TIP3 H131865 2.643 4.840 0.667 -0.2210 -0.1894 -0.7346 25097TIP3 H231866 2.664 4.782 0.528 0.7516 0.4260 -0.8575 25098TIP3 OH231867 2.115 7.278 9.814 0.4342 -0.6736 -0.0323 25098TIP3 H131868 2.044 7.339 9.829 -0.4560 -1.3381 -1.3501 25098TIP3 H231869 2.193 7.322 9.847 -0.6457 -0.1347 1.8730 25099TIP3 OH231870 7.204 5.506 2.031 -0.0062 0.5676 0.5091 25099TIP3 H131871 7.137 5.503 1.964 0.5252 0.3120 -0.0201 25099TIP3 H231872 7.209 5.599 2.055 -0.2853 0.6433 0.2819 25100TIP3 OH231873 9.292 5.570 11.548 -0.1900 -0.3631 0.2252 25100TIP3 H131874 9.312 5.505 11.480 -0.1679 -1.5501 1.3275 25100TIP3 H231875 9.210 5.610 11.518 0.1678 -0.3694 -0.8276 25101TIP3 OH231876 6.310 11.370 10.261 -0.5845 -0.4526 0.1184 25101TIP3 H131877 6.235 11.430 10.265 -1.4240 -1.4042 -0.7859 25101TIP3 H231878 6.382 11.420 10.299 -0.9131 1.6095 -1.7713 25102TIP3 OH231879 3.664 8.186 13.141 -0.3610 -0.1774 -0.3949 25102TIP3 H131880 3.607 8.261 13.157 -0.6235 -0.0706 -1.7416 25102TIP3 H231881 3.691 8.195 13.050 -0.5270 -1.8073 -0.6425 25103TIP3 OH231882 8.704 9.446 12.513 0.3432 -0.0482 0.8542 25103TIP3 H131883 8.779 9.396 12.544 0.8209 1.2420 1.9095 25103TIP3 H231884 8.742 9.522 12.470 -0.3637 -0.3657 -0.3629 25104TIP3 OH231885 2.242 8.090 3.638 0.0574 0.5626 -0.0809 25104TIP3 H131886 2.244 8.185 3.625 -1.5629 0.3418 -2.7980 25104TIP3 H231887 2.297 8.056 3.567 1.3634 -0.5641 1.4015 25105TIP3 OH231888 1.823 5.137 13.317 0.8587 0.1582 -0.0381 25105TIP3 H131889 1.852 5.046 13.303 -1.0428 -0.0776 -3.8907 25105TIP3 H231890 1.881 5.189 13.262 0.2920 0.9451 0.0907 25106TIP3 OH231891 2.754 9.703 4.424 0.1531 -0.7720 0.6628 25106TIP3 H131892 2.689 9.650 4.469 -1.1215 -0.0296 -0.2399 25106TIP3 H231893 2.754 9.672 4.334 0.9524 -0.6629 0.6131 25107TIP3 OH231894 2.235 4.845 0.567 0.2597 -0.2698 0.2578 25107TIP3 H131895 2.285 4.900 0.507 0.3846 -0.2612 0.3705 25107TIP3 H231896 2.275 4.758 0.558 0.4742 -0.1994 0.5597 25108TIP3 OH231897 4.582 8.280 10.110 -1.2116 0.6453 1.1089 25108TIP3 H131898 4.599 8.357 10.057 -1.3329 -0.0457 0.0434 25108TIP3 H231899 4.491 8.256 10.090 -1.2848 0.4187 1.6823 25109TIP3 OH231900 11.396 11.091 2.147 -0.3969 -0.1990 -0.0782 25109TIP3 H131901 11.446 11.045 2.214 0.5568 1.3281 0.3077 25109TIP3 H231902 11.353 11.022 2.097 2.0456 -1.6195 -0.3775 25110TIP3 OH231903 0.250 5.531 0.963 -0.2091 0.4185 -0.2083 25110TIP3 H131904 0.157 5.518 0.942 -0.1471 2.1237 -1.7956 25110TIP3 H231905 0.250 5.577 1.046 -0.7789 0.2911 -0.1341 25111TIP3 OH231906 0.140 5.399 10.037 0.4417 0.6277 0.1643 25111TIP3 H131907 0.094 5.426 9.957 -0.1602 1.7877 0.8779 25111TIP3 H231908 0.201 5.470 10.054 3.2051 -1.2362 -1.2123 25112TIP3 OH231909 6.915 9.627 4.599 1.0714 0.1900 -0.0257 25112TIP3 H131910 7.000 9.665 4.617 1.5541 -1.1727 0.7813 25112TIP3 H231911 6.886 9.592 4.683 0.7420 -1.3113 -0.7243 25113TIP3 OH231912 7.606 1.871 2.990 -0.5851 -0.1567 -0.0624 25113TIP3 H131913 7.671 1.859 2.921 -0.7900 0.4764 -0.3731 25113TIP3 H231914 7.524 1.886 2.944 -1.3781 -2.7932 0.3103 25114TIP3 OH231915 8.313 8.616 3.142 0.1942 0.0285 -0.3969 25114TIP3 H131916 8.232 8.666 3.148 -0.2136 -0.3806 -2.0643 25114TIP3 H231917 8.383 8.682 3.143 -0.1150 0.3772 1.0728 25115TIP3 OH231918 2.503 4.121 4.753 -0.6110 -0.0964 0.1997 25115TIP3 H131919 2.408 4.111 4.761 -0.8489 -0.4377 -2.2871 25115TIP3 H231920 2.533 4.036 4.719 0.2478 0.7225 -1.1716 25116TIP3 OH231921 10.702 10.923 1.330 0.2840 0.1967 -0.3091 25116TIP3 H131922 10.607 10.935 1.335 0.5321 2.7568 -0.1037 25116TIP3 H231923 10.715 10.861 1.259 -1.5332 0.1447 -0.6387 25117TIP3 OH231924 5.158 2.324 11.955 -0.0457 0.3746 -0.0824 25117TIP3 H131925 5.122 2.264 12.020 -0.1093 1.6536 1.1123 25117TIP3 H231926 5.186 2.400 12.005 0.3340 1.2181 -1.5081 25118TIP3 OH231927 0.102 2.975 10.404 -0.7233 -0.2098 -0.2165 25118TIP3 H131928 0.066 3.060 10.430 -2.7462 -1.3089 0.8137 25118TIP3 H231929 0.157 2.949 10.478 -0.2779 0.0970 -0.4379 25119TIP3 OH231930 0.737 4.591 -0.027 -0.1751 0.1385 0.4349 25119TIP3 H131931 0.756 4.684 -0.039 0.2087 0.2517 1.8348 25119TIP3 H231932 0.745 4.576 0.067 1.0846 -1.5989 0.1078 25120TIP3 OH231933 10.912 3.212 0.378 -0.5976 -0.0232 -0.5669 25120TIP3 H131934 10.910 3.126 0.336 -0.0188 0.4909 -1.6883 25120TIP3 H231935 11.003 3.241 0.370 -0.8837 0.8973 -0.6408 25121TIP3 OH231936 1.199 10.736 9.924 0.1799 -0.3915 0.5826 25121TIP3 H131937 1.269 10.792 9.891 0.0129 0.2762 1.3328 25121TIP3 H231938 1.119 10.785 9.905 0.0278 -0.4057 1.1834 25122TIP3 OH231939 11.254 9.815 12.201 0.3176 0.2096 -0.7183 25122TIP3 H131940 11.182 9.868 12.166 -1.0586 -0.5747 0.7696 25122TIP3 H231941 11.331 9.872 12.196 -1.0125 2.2117 0.3589 25123TIP3 OH231942 1.085 9.048 2.679 -0.1150 0.0886 -0.3426 25123TIP3 H131943 1.123 9.022 2.763 0.3831 -0.1428 -0.6348 25123TIP3 H231944 1.010 8.989 2.667 0.7527 -0.9687 -0.7966 25124TIP3 OH231945 3.790 10.155 11.308 -0.3313 0.3315 -0.4380 25124TIP3 H131946 3.780 10.229 11.247 -1.5691 -0.0921 -0.7808 25124TIP3 H231947 3.868 10.109 11.278 0.1676 1.2131 -0.5261 25125TIP3 OH231948 0.214 7.952 0.641 0.1241 -0.3810 -0.6178 25125TIP3 H131949 0.256 7.867 0.631 0.5956 -0.1675 -0.4680 25125TIP3 H231950 0.282 8.016 0.619 -0.1255 -0.0324 -0.4007 25126TIP3 OH231951 8.166 4.059 13.069 -0.0597 -0.1201 -0.5786 25126TIP3 H131952 8.187 4.112 12.992 1.3218 2.7109 1.5637 25126TIP3 H231953 8.074 4.077 13.086 0.2039 1.0343 -0.3131 25127TIP3 OH231954 2.127 7.328 12.079 -0.0539 -0.0336 0.3484 25127TIP3 H131955 2.209 7.295 12.116 -1.1085 -1.6317 1.3561 25127TIP3 H231956 2.110 7.270 12.004 0.2900 1.0290 -0.5949 25128TIP3 OH231957 10.741 11.336 11.706 0.3701 -0.0564 -0.1052 25128TIP3 H131958 10.733 11.387 11.787 0.9201 -0.9816 0.5386 25128TIP3 H231959 10.688 11.385 11.643 -2.7060 -0.9348 1.5678 25129TIP3 OH231960 1.781 1.371 4.063 -0.1094 0.0826 0.0202 25129TIP3 H131961 1.868 1.361 4.024 -0.0949 -1.6983 0.4286 25129TIP3 H231962 1.747 1.451 4.024 1.0049 -0.1413 -1.5200 25130TIP3 OH231963 3.084 7.998 2.189 0.0445 0.9637 0.4941 25130TIP3 H131964 3.154 7.965 2.245 -0.3678 -0.6003 0.1338 25130TIP3 H231965 3.048 7.920 2.146 -0.7370 1.9283 -0.6936 25131TIP3 OH231966 0.280 6.968 11.333 -0.3985 0.5394 0.9388 25131TIP3 H131967 0.373 6.973 11.312 -0.7577 1.7796 -0.6236 25131TIP3 H231968 0.271 6.889 11.385 1.0046 -1.8386 -2.0792 25132TIP3 OH231969 11.147 2.117 1.076 -0.0054 0.0359 -0.5303 25132TIP3 H131970 11.199 2.189 1.111 -1.3424 1.4138 -1.2623 25132TIP3 H231971 11.072 2.159 1.033 -0.8799 -1.7907 -0.9295 25133TIP3 OH231972 11.349 4.906 4.357 -0.7848 0.2581 -0.9361 25133TIP3 H131973 11.306 4.896 4.442 1.4932 0.3526 0.3092 25133TIP3 H231974 11.342 4.820 4.316 -0.0955 -0.4197 0.2952 25134TIP3 OH231975 2.319 10.290 0.525 -0.3220 0.2614 -0.3278 25134TIP3 H131976 2.295 10.381 0.507 2.3623 0.8274 -1.6275 25134TIP3 H231977 2.302 10.278 0.618 -0.1821 2.3189 0.0052 25135TIP3 OH231978 1.516 3.427 0.188 0.2666 -0.2719 0.3697 25135TIP3 H131979 1.512 3.376 0.107 -0.9514 -0.0086 0.2541 25135TIP3 H231980 1.610 3.433 0.207 0.4780 -3.4483 0.9567 25136TIP3 OH231981 4.802 2.230 1.952 -0.5016 0.4396 0.1798 25136TIP3 H131982 4.754 2.237 1.869 -0.6552 1.6885 0.3539 25136TIP3 H231983 4.873 2.168 1.933 -1.2608 -0.2514 -0.5149 25137TIP3 OH231984 6.312 5.556 1.846 0.0941 0.4639 -0.3453 25137TIP3 H131985 6.350 5.546 1.759 1.2576 1.6791 -0.0164 25137TIP3 H231986 6.388 5.562 1.904 -0.6365 -1.4619 0.9409 25138TIP3 OH231987 10.385 8.535 1.117 -0.2235 -0.1667 0.5020 25138TIP3 H131988 10.346 8.496 1.039 -2.0316 -1.5513 2.0003 25138TIP3 H231989 10.465 8.485 1.131 -1.2106 -1.6733 0.9534 25139TIP3 OH231990 7.393 4.904 12.883 -0.7358 0.2254 0.1838 25139TIP3 H131991 7.382 4.826 12.829 -0.1386 0.6915 -0.6247 25139TIP3 H231992 7.382 4.873 12.973 1.1414 -1.1011 -0.0076 25140TIP3 OH231993 4.579 10.942 9.031 0.0535 -0.0822 -0.1802 25140TIP3 H131994 4.514 11.010 9.012 1.0127 1.1095 0.6321 25140TIP3 H231995 4.601 10.905 8.946 -0.2710 0.8365 -0.6748 25141TIP3 OH231996 3.592 7.425 13.142 0.0349 0.4341 -0.0218 25141TIP3 H131997 3.661 7.433 13.207 -0.8027 -2.0413 1.2807 25141TIP3 H231998 3.514 7.460 13.186 -0.7875 -2.2971 0.8525 25142TIP3 OH231999 1.286 1.306 1.778 -0.3243 -0.3237 -0.1641 25142TIP3 H132000 1.202 1.272 1.808 -1.4480 0.3693 -2.3356 25142TIP3 H232001 1.265 1.390 1.739 1.6943 0.7209 0.8440 25143TIP3 OH232002 6.542 8.923 10.610 0.6116 0.5952 0.5408 25143TIP3 H132003 6.456 8.885 10.592 0.3519 0.3679 2.1009 25143TIP3 H232004 6.576 8.949 10.524 -0.2365 -0.9628 -0.3040 25144TIP3 OH232005 8.424 9.140 9.875 0.0133 0.3231 -0.1055 25144TIP3 H132006 8.444 9.199 9.948 1.5491 -0.5226 0.2079 25144TIP3 H232007 8.485 9.067 9.886 -0.2869 -0.2228 -1.7873 25145TIP3 OH232008 1.147 2.456 12.008 -0.0180 0.9454 0.0187 25145TIP3 H132009 1.165 2.453 11.914 0.2633 -0.6733 0.0932 25145TIP3 H232010 1.051 2.459 12.013 -0.0335 1.1031 -0.3208 25146TIP3 OH232011 2.673 2.803 1.085 -0.0392 -0.3712 -0.0811 25146TIP3 H132012 2.721 2.733 1.128 0.1125 -0.7428 -0.8402 25146TIP3 H232013 2.592 2.762 1.056 0.7243 -0.6794 -1.9384 25147TIP3 OH232014 5.846 2.392 1.309 -0.2658 0.5021 0.0777 25147TIP3 H132015 5.899 2.318 1.338 0.6806 1.5831 1.2627 25147TIP3 H232016 5.755 2.361 1.317 0.1014 -0.4279 0.8428 25148TIP3 OH232017 0.978 1.024 12.281 -0.6099 0.6207 -0.0313 25148TIP3 H132018 1.030 0.945 12.294 -0.5223 0.4533 -1.2663 25148TIP3 H232019 0.940 1.014 12.193 -3.8599 0.1185 1.2851 25149TIP3 OH232020 9.564 11.523 11.067 -0.2151 -0.1917 0.2318 25149TIP3 H132021 9.605 11.459 11.125 -0.4542 -0.4608 0.1051 25149TIP3 H232022 9.471 11.522 11.092 -0.6181 -1.4391 -1.1961 25150TIP3 OH232023 3.293 8.245 1.108 -0.0160 -0.4075 -0.7741 25150TIP3 H132024 3.304 8.276 1.198 -0.9145 0.1221 -0.8404 25150TIP3 H232025 3.208 8.279 1.081 0.1478 -0.7518 -1.7525 25151TIP3 OH232026 9.613 1.419 3.536 -0.0257 -0.5432 0.0044 25151TIP3 H132027 9.670 1.375 3.599 1.7056 1.5599 0.0455 25151TIP3 H232028 9.617 1.511 3.562 -0.7567 0.1213 -2.0571 25152TIP3 OH232029 10.652 10.732 12.226 -0.6888 -0.5854 -0.6662 25152TIP3 H132030 10.716 10.695 12.164 -0.6904 0.5140 -1.3626 25152TIP3 H232031 10.691 10.814 12.255 -0.9235 -0.8446 0.4230 25153TIP3 OH232032 8.170 10.822 2.445 -0.9824 -1.0650 -0.1500 25153TIP3 H132033 8.187 10.796 2.354 -1.9515 -1.8508 -0.1220 25153TIP3 H232034 8.254 10.857 2.476 0.2331 -3.5264 -0.4145 25154TIP3 OH232035 3.986 6.979 1.051 0.3790 -0.0922 -0.2654 25154TIP3 H132036 3.985 6.985 1.147 0.7231 -1.2300 -0.1736 25154TIP3 H232037 3.987 6.885 1.033 2.8192 0.0766 -1.3653 25155TIP3 OH232038 5.951 10.190 1.533 -0.3703 -0.7024 0.4429 25155TIP3 H132039 5.953 10.280 1.565 -0.6471 -0.8062 0.7536 25155TIP3 H232040 5.883 10.147 1.585 -0.9805 -0.8217 -0.4236 25156TIP3 OH232041 5.035 10.909 11.139 0.1433 -0.4394 0.6956 25156TIP3 H132042 5.039 10.987 11.193 -1.0561 -0.4459 0.8123 25156TIP3 H232043 5.087 10.844 11.186 0.4582 0.0393 1.0129 25157TIP3 OH232044 1.881 0.851 13.201 0.5387 -0.0208 0.3091 25157TIP3 H132045 1.942 0.892 13.262 1.6362 -0.1743 -0.6522 25157TIP3 H232046 1.851 0.922 13.144 1.2028 -0.2443 -0.3375 25158TIP3 OH232047 4.179 9.440 4.178 -0.0591 0.1776 -0.4841 25158TIP3 H132048 4.234 9.362 4.183 0.8704 0.7038 -1.7799 25158TIP3 H232049 4.237 9.512 4.204 -0.7881 0.5000 0.2967 25159TIP3 OH232050 8.785 10.906 13.110 -0.0111 -0.0487 -0.1450 25159TIP3 H132051 8.740 10.988 13.087 -0.7232 -0.9304 -2.1208 25159TIP3 H232052 8.719 10.839 13.098 1.1175 -1.1256 -0.4757 25160TIP3 OH232053 0.982 8.110 10.129 0.5834 0.3084 0.7294 25160TIP3 H132054 1.014 8.163 10.202 2.2339 1.5349 -0.8142 25160TIP3 H232055 0.983 8.168 10.053 0.1695 -1.2765 -0.5673 25161TIP3 OH232056 7.312 1.666 11.917 -0.4924 0.1282 0.1445 25161TIP3 H132057 7.289 1.609 11.845 0.0829 1.7474 -1.3884 25161TIP3 H232058 7.408 1.662 11.921 -0.5845 -1.3408 2.0388 25162TIP3 OH232059 2.044 1.863 12.042 0.1698 0.2676 -0.4990 25162TIP3 H132060 1.970 1.803 12.049 1.3221 -1.1075 0.5231 25162TIP3 H232061 2.096 1.846 12.120 1.8098 0.8348 -1.4183 25163TIP3 OH232062 8.950 3.027 10.566 -0.1607 0.0463 0.1494 25163TIP3 H132063 8.871 2.984 10.598 -0.3071 -0.3282 -0.6828 25163TIP3 H232064 8.932 3.043 10.473 0.8575 -0.3275 -0.1236 25164TIP3 OH232065 1.168 3.022 10.744 -0.4285 -0.1439 0.2816 25164TIP3 H132066 1.156 3.117 10.738 -0.9565 -0.1840 0.6222 25164TIP3 H232067 1.261 3.008 10.728 -0.6434 0.2826 -1.4799 25165TIP3 OH232068 9.730 11.045 9.868 0.2396 -0.0503 -0.4410 25165TIP3 H132069 9.766 11.133 9.861 -0.2133 0.3524 1.5644 25165TIP3 H232070 9.711 11.035 9.961 -3.5836 -0.6999 -1.1378 25166TIP3 OH232071 3.073 9.558 11.109 0.1727 -0.0525 0.1320 25166TIP3 H132072 3.044 9.508 11.032 1.1542 -2.6354 1.3254 25166TIP3 H232073 3.149 9.607 11.079 1.2524 -1.9195 -0.3213 25167TIP3 OH232074 8.918 4.426 2.906 -0.3461 -0.1282 0.1428 25167TIP3 H132075 8.987 4.440 2.840 0.3827 0.1419 0.9445 25167TIP3 H232076 8.836 4.440 2.858 0.1972 0.9268 -0.5162 25168TIP3 OH232077 0.474 1.558 12.967 0.1765 -0.1729 0.6315 25168TIP3 H132078 0.466 1.621 13.038 1.3211 -0.0960 0.6968 25168TIP3 H232079 0.488 1.611 12.889 -0.5636 -0.2822 0.4139 25169TIP3 OH232080 2.425 1.445 3.796 -0.3903 0.5415 0.6715 25169TIP3 H132081 2.495 1.478 3.740 -1.0694 0.4186 -0.2675 25169TIP3 H232082 2.471 1.406 3.871 0.6084 -0.7771 -0.5802 25170TIP3 OH232083 2.570 1.187 0.554 -0.0076 -0.4199 0.9586 25170TIP3 H132084 2.593 1.162 0.465 -1.6163 -2.1459 0.9644 25170TIP3 H232085 2.650 1.228 0.589 1.5691 -2.1420 -0.3958 25171TIP3 OH232086 3.157 5.450 2.544 -0.1906 -0.1521 0.3815 25171TIP3 H132087 3.233 5.474 2.492 0.2374 1.8838 1.8110 25171TIP3 H232088 3.082 5.467 2.487 0.3425 -1.5247 -0.7963 25172TIP3 OH232089 8.048 10.597 9.796 0.1736 -0.2505 -0.3263 25172TIP3 H132090 8.113 10.531 9.774 0.4984 0.4444 -1.5388 25172TIP3 H232091 7.970 10.572 9.746 0.2221 0.1367 -0.6056 25173TIP3 OH232092 8.054 8.786 10.364 0.6959 0.0774 -0.1765 25173TIP3 H132093 8.001 8.722 10.316 0.4608 0.5886 -0.6060 25173TIP3 H232094 8.055 8.753 10.454 0.4362 -0.4380 -0.3554 25174TIP3 OH232095 2.295 1.072 5.036 -0.9416 -0.2477 0.7420 25174TIP3 H132096 2.246 1.124 4.972 0.6448 2.7412 1.7119 25174TIP3 H232097 2.239 1.070 5.113 -2.7879 -3.7206 -0.4725 25175TIP3 OH232098 11.548 2.491 12.780 -0.6154 0.2328 -0.0129 25175TIP3 H132099 11.525 2.583 12.771 -3.2143 0.1448 3.5312 25175TIP3 H232100 11.565 2.479 12.874 1.4775 -2.5786 -0.6073 25176TIP3 OH232101 10.803 10.344 2.899 -0.2984 -0.3504 0.2275 25176TIP3 H132102 10.727 10.385 2.857 -0.4250 -0.1658 0.6338 25176TIP3 H232103 10.765 10.285 2.964 -0.0811 0.1534 0.8113 25177TIP3 OH232104 3.495 9.796 2.346 -0.1282 -0.1733 0.0504 25177TIP3 H132105 3.416 9.741 2.340 -0.2173 -0.3139 2.0945 25177TIP3 H232106 3.462 9.885 2.343 -0.2053 -0.2156 -0.6452 25178TIP3 OH232107 3.988 10.331 2.957 -0.3448 -0.2761 -0.4100 25178TIP3 H132108 4.009 10.346 2.865 -1.8973 0.1261 -0.7281 25178TIP3 H232109 3.910 10.275 2.955 -1.0679 0.6475 0.6175 25179TIP3 OH232110 6.168 2.268 1.332 -0.4138 -0.6210 0.3070 25179TIP3 H132111 6.091 2.212 1.329 -1.0104 0.1237 1.3211 25179TIP3 H232112 6.217 2.244 1.253 -1.8091 -0.9129 -0.5174 25180TIP3 OH232113 7.601 3.986 2.432 0.5155 0.2783 0.1695 25180TIP3 H132114 7.534 4.052 2.414 0.7502 0.7354 0.8990 25180TIP3 H232115 7.684 4.033 2.421 0.7144 -0.2055 -0.4478 25181TIP3 OH232116 9.022 8.848 10.790 -0.3452 0.0113 0.1550 25181TIP3 H132117 9.014 8.913 10.720 0.2518 -0.3806 -0.2886 25181TIP3 H232118 8.932 8.835 10.821 -0.7372 -0.3866 -1.0777 25182TIP3 OH232119 2.630 0.629 1.376 1.1297 0.3945 1.0434 25182TIP3 H132120 2.658 0.705 1.325 -0.0754 0.0020 -0.2503 25182TIP3 H232121 2.639 0.555 1.316 -1.8410 0.1249 0.8022 25183TIP3 OH232122 7.990 9.324 13.361 -1.0387 -1.1047 -0.0052 25183TIP3 H132123 8.001 9.284 13.274 1.1823 -2.7364 0.9285 25183TIP3 H232124 7.929 9.266 13.406 -1.0936 -1.0607 -0.0234 25184TIP3 OH232125 1.316 10.605 4.796 0.4632 0.6097 0.3253 25184TIP3 H132126 1.405 10.633 4.817 0.4426 -0.0300 1.3093 25184TIP3 H232127 1.284 10.562 4.875 -1.5224 2.6975 0.7397 25185TIP3 OH232128 2.091 3.938 3.398 0.4482 -0.3286 -0.0291 25185TIP3 H132129 2.081 3.996 3.322 0.3502 -0.7450 -0.3368 25185TIP3 H232130 2.075 3.850 3.363 -0.2737 -0.4635 0.6096 25186TIP3 OH232131 6.543 5.172 2.143 0.8642 -0.0525 0.2208 25186TIP3 H132132 6.520 5.093 2.095 0.2650 1.9790 -3.1219 25186TIP3 H232133 6.471 5.185 2.205 -1.3386 0.1141 -2.2249 25187TIP3 OH232134 2.167 2.317 10.744 0.3036 -0.1557 -0.3943 25187TIP3 H132135 2.249 2.275 10.770 -0.1699 0.1950 1.8645 25187TIP3 H232136 2.113 2.314 10.823 -0.5800 2.6762 -0.7959 25188TIP3 OH232137 2.046 4.952 11.472 -0.1619 -0.8086 0.3431 25188TIP3 H132138 2.093 5.010 11.412 -0.0427 0.5816 1.7281 25188TIP3 H232139 1.963 4.996 11.489 0.2135 -0.6676 1.9561 25189TIP3 OH232140 7.411 6.842 11.757 -0.1255 0.0595 0.4352 25189TIP3 H132141 7.345 6.779 11.789 -0.1798 0.6752 1.6066 25189TIP3 H232142 7.428 6.898 11.833 1.8307 -0.1504 0.2048 25190TIP3 OH232143 0.393 9.188 4.819 -0.0719 0.1726 -0.6083 25190TIP3 H132144 0.465 9.124 4.823 -0.7301 -0.5287 1.0681 25190TIP3 H232145 0.428 9.266 4.861 0.5052 0.7204 -2.0443 25191TIP3 OH232146 10.688 6.189 9.114 -0.4036 -0.5415 -0.0819 25191TIP3 H132147 10.602 6.181 9.154 -1.0795 0.5716 -1.2529 25191TIP3 H232148 10.699 6.282 9.098 0.6684 -0.7508 -0.7121 25192TIP3 OH232149 1.818 6.124 2.372 -0.4903 0.0056 -0.1225 25192TIP3 H132150 1.872 6.176 2.431 0.5687 -1.8723 0.6391 25192TIP3 H232151 1.867 6.120 2.290 0.0551 -0.8008 0.2264 25193TIP3 OH232152 5.549 0.615 10.044 0.3309 0.5307 0.2212 25193TIP3 H132153 5.637 0.579 10.030 -0.3798 -0.8033 -1.0787 25193TIP3 H232154 5.490 0.545 10.016 -1.1644 1.3489 1.2056 25194TIP3 OH232155 6.397 4.511 1.700 -0.4562 -0.2737 -0.4858 25194TIP3 H132156 6.322 4.552 1.743 -0.2436 1.8067 -1.9480 25194TIP3 H232157 6.473 4.556 1.737 -0.1920 0.4785 -1.8626 25195TIP3 OH232158 10.681 6.364 12.793 -0.3957 -0.2705 0.4726 25195TIP3 H132159 10.599 6.332 12.754 -0.0770 0.3934 -0.8017 25195TIP3 H232160 10.748 6.340 12.730 -0.1541 3.0715 -0.7807 25196TIP3 OH232161 1.453 6.375 10.624 0.5647 0.1213 -0.1770 25196TIP3 H132162 1.461 6.470 10.628 -0.5657 0.2171 0.1893 25196TIP3 H232163 1.543 6.344 10.614 1.6293 1.0093 4.3765 25197TIP3 OH232164 8.146 6.355 12.925 -0.4842 -0.8186 0.2157 25197TIP3 H132165 8.234 6.339 12.959 -0.6418 -0.6352 0.7159 25197TIP3 H232166 8.106 6.269 12.920 0.6059 -1.2839 -2.5525 25198TIP3 OH232167 7.701 10.496 12.303 0.1058 0.0640 0.0919 25198TIP3 H132168 7.684 10.554 12.378 -0.9555 0.1167 -0.1674 25198TIP3 H232169 7.772 10.439 12.332 0.6727 1.0000 0.6263 25199TIP3 OH232170 1.920 10.931 13.290 -0.0168 -0.7331 0.4938 25199TIP3 H132171 1.924 10.844 13.250 -0.4061 -1.7289 2.4855 25199TIP3 H232172 1.887 10.915 13.378 -1.0621 1.5643 0.5949 25200TIP3 OH232173 0.728 7.238 12.482 0.7342 -0.3547 -0.6157 25200TIP3 H132174 0.767 7.299 12.545 -0.7940 0.1568 -0.0987 25200TIP3 H232175 0.684 7.295 12.419 0.4351 -0.9073 -0.9067 25201TIP3 OH232176 2.292 0.542 12.467 0.4929 -0.1514 0.1103 25201TIP3 H132177 2.352 0.547 12.393 1.7762 -0.6553 1.0874 25201TIP3 H232178 2.348 0.536 12.544 -0.7697 -2.4966 0.9669 25202TIP3 OH232179 0.892 5.125 3.908 0.3827 -0.1536 -0.0386 25202TIP3 H132180 0.830 5.173 3.854 -0.7940 1.0408 2.2302 25202TIP3 H232181 0.857 5.036 3.912 0.3915 -0.2123 -1.0437 25203TIP3 OH232182 2.506 9.350 0.667 0.2556 -0.6565 0.2784 25203TIP3 H132183 2.524 9.426 0.722 0.6698 -0.6600 0.1524 25203TIP3 H232184 2.440 9.300 0.716 0.3093 -0.4456 0.5718 25204TIP3 OH232185 9.991 3.061 2.148 -0.0283 -0.4391 0.0398 25204TIP3 H132186 9.998 2.987 2.087 1.1257 -0.8768 0.6583 25204TIP3 H232187 10.057 3.123 2.117 -0.7827 0.2095 -0.2932 25205TIP3 OH232188 10.393 7.672 12.062 -0.6923 -0.5538 0.2868 25205TIP3 H132189 10.307 7.634 12.078 0.0301 -1.3685 2.5837 25205TIP3 H232190 10.381 7.727 11.984 -1.8076 -5.4094 -3.4487 25206TIP3 OH232191 5.968 8.733 0.852 0.3454 -0.8326 0.0591 25206TIP3 H132192 5.935 8.707 0.766 0.0476 2.7226 -1.0844 25206TIP3 H232193 5.996 8.824 0.840 2.0241 -0.7739 3.3115 25207TIP3 OH232194 4.464 9.190 11.975 0.1286 0.8395 0.0041 25207TIP3 H132195 4.554 9.212 11.999 0.7902 -0.0693 -1.5352 25207TIP3 H232196 4.452 9.100 12.004 0.4506 0.2338 -1.6437 25208TIP3 OH232197 0.729 5.096 9.052 -0.2801 0.3119 0.3341 25208TIP3 H132198 0.793 5.164 9.030 0.3252 -0.6474 -1.0974 25208TIP3 H232199 0.782 5.023 9.083 -0.6097 -0.6345 -1.2362 25209TIP3 OH232200 0.976 3.652 12.172 -0.0891 -0.2297 -0.1634 25209TIP3 H132201 0.981 3.738 12.213 -1.6485 -0.3623 0.3543 25209TIP3 H232202 0.999 3.667 12.081 -2.8441 1.2324 -0.6996 25210TIP3 OH232203 6.349 2.283 10.781 0.4196 -0.3870 -0.3825 25210TIP3 H132204 6.259 2.286 10.816 -0.7574 0.3814 -3.1799 25210TIP3 H232205 6.390 2.363 10.813 -1.0573 0.9822 -1.7181 25211TIP3 OH232206 6.613 7.620 1.131 -0.1801 0.1099 0.3425 25211TIP3 H132207 6.557 7.617 1.208 -0.5402 -0.1917 0.0750 25211TIP3 H232208 6.674 7.691 1.148 0.6436 -0.8317 1.5258 25212TIP3 OH232209 2.674 6.333 0.215 0.5175 0.0093 0.4636 25212TIP3 H132210 2.674 6.242 0.187 -1.5730 0.6025 -1.8534 25212TIP3 H232211 2.765 6.361 0.209 0.6203 -0.6512 -3.7308 25213TIP3 OH232212 2.210 11.541 1.328 0.4700 -0.1568 -0.4657 25213TIP3 H132213 2.153 11.485 1.381 1.7026 -0.1674 0.9329 25213TIP3 H232214 2.221 11.493 1.246 -0.6253 -0.6708 -0.3308 25214TIP3 OH232215 3.977 7.017 0.639 -0.2526 0.3411 -0.3054 25214TIP3 H132216 3.924 6.952 0.593 -1.1839 0.9473 -0.1275 25214TIP3 H232217 3.916 7.089 0.657 0.6131 1.0164 0.0060 25215TIP3 OH232218 7.557 7.654 12.942 -0.4307 0.3456 0.2232 25215TIP3 H132219 7.572 7.740 12.904 -1.3597 0.4220 0.0119 25215TIP3 H232220 7.468 7.631 12.916 -0.4856 -0.3250 0.9687 25216TIP3 OH232221 7.688 3.379 1.956 -0.8034 -0.0341 0.0144 25216TIP3 H132222 7.661 3.467 1.931 -0.8855 -0.7249 -2.6074 25216TIP3 H232223 7.727 3.342 1.877 -0.9550 -2.4393 0.9613 25217TIP3 OH232224 0.703 5.494 2.217 -0.0521 0.1807 0.1462 25217TIP3 H132225 0.744 5.409 2.231 0.3894 0.7496 2.8205 25217TIP3 H232226 0.765 5.543 2.164 1.2818 -0.0857 1.4105 25218TIP3 OH232227 10.612 7.237 12.391 -0.4224 -0.4354 -0.3232 25218TIP3 H132228 10.658 7.160 12.425 -1.3556 -0.2713 1.4306 25218TIP3 H232229 10.679 7.284 12.340 1.3287 -0.3862 1.8417 25219TIP3 OH232230 0.287 6.576 4.941 0.0236 -0.6154 -0.4406 25219TIP3 H132231 0.343 6.640 4.984 1.8075 -1.0359 -1.9846 25219TIP3 H232232 0.305 6.494 4.986 -0.6907 -0.4348 0.1883 25220TIP3 OH232233 4.508 2.631 0.737 0.2422 0.1474 -0.1887 25220TIP3 H132234 4.420 2.625 0.699 0.4954 0.1777 -0.7876 25220TIP3 H232235 4.524 2.726 0.743 -0.1397 0.1644 0.8176 25221TIP3 OH232236 3.835 1.306 12.070 -0.8294 0.1946 -0.0278 25221TIP3 H132237 3.845 1.401 12.077 -0.2447 0.1389 -0.1092 25221TIP3 H232238 3.885 1.270 12.143 -1.0097 -0.0579 -0.0238 25222TIP3 OH232239 1.049 10.058 0.269 -0.2220 -0.2544 -0.0807 25222TIP3 H132240 1.044 10.137 0.323 -2.6185 0.3607 -1.0727 25222TIP3 H232241 1.036 10.090 0.180 -0.4705 -1.6852 -0.5808 25223TIP3 OH232242 10.141 7.539 10.439 -0.0034 -0.0148 0.3766 25223TIP3 H132243 10.149 7.612 10.377 0.1628 0.4220 0.9009 25223TIP3 H232244 10.171 7.575 10.522 -0.8230 -0.4080 0.8533 25224TIP3 OH232245 5.787 0.413 11.694 -0.2129 -0.2691 0.5612 25224TIP3 H132246 5.832 0.486 11.651 -0.4578 0.1616 1.0228 25224TIP3 H232247 5.830 0.405 11.779 -0.5123 -0.3461 0.7048 25225TIP3 OH232248 0.688 0.169 1.939 0.0836 -0.1331 0.4711 25225TIP3 H132249 0.596 0.170 1.912 -0.3064 -0.0272 1.7590 25225TIP3 H232250 0.725 0.091 1.897 -0.4368 0.1473 -0.5295 25226TIP3 OH232251 3.736 7.137 11.437 -0.1741 -1.0025 0.6128 25226TIP3 H132252 3.807 7.123 11.374 -0.0238 -2.7129 1.1067 25226TIP3 H232253 3.658 7.149 11.383 -0.0194 -2.2579 0.0796 25227TIP3 OH232254 8.859 6.733 3.543 0.2165 -0.5323 0.0704 25227TIP3 H132255 8.898 6.673 3.606 1.3126 -0.8080 -0.8402 25227TIP3 H232256 8.849 6.682 3.463 -1.7836 -0.3800 0.1690 25228TIP3 OH232257 0.257 8.382 1.875 0.2471 -0.9527 0.2812 25228TIP3 H132258 0.220 8.381 1.963 0.4818 0.8235 0.4334 25228TIP3 H232259 0.182 8.392 1.817 0.2264 -0.2305 0.4167 25229TIP3 OH232260 4.588 2.220 4.526 -0.4298 -0.5205 0.3282 25229TIP3 H132261 4.627 2.159 4.588 0.5545 -1.0995 -0.8282 25229TIP3 H232262 4.498 2.231 4.557 0.2293 -0.1792 2.2931 25230TIP3 OH232263 8.273 3.865 12.705 0.1248 0.1736 0.7650 25230TIP3 H132264 8.367 3.878 12.718 0.0477 1.4839 0.2210 25230TIP3 H232265 8.237 3.860 12.794 0.4947 1.5781 1.0194 25231TIP3 OH232266 3.492 8.673 11.470 0.1284 0.3382 -0.1199 25231TIP3 H132267 3.432 8.652 11.542 -0.1154 -1.3591 -0.7742 25231TIP3 H232268 3.569 8.618 11.487 0.2886 0.3236 -0.8675 25232TIP3 OH232269 5.598 4.590 12.042 0.0047 -0.2296 -0.0597 25232TIP3 H132270 5.625 4.591 11.950 -1.0639 -0.7560 -0.3970 25232TIP3 H232271 5.599 4.497 12.066 -0.1349 -0.1317 0.3293 25233TIP3 OH232272 7.785 0.374 12.815 -0.2370 -0.3692 -0.0743 25233TIP3 H132273 7.879 0.391 12.822 -0.7446 3.3790 -0.5735 25233TIP3 H232274 7.752 0.385 12.904 -0.3946 -0.2165 -0.1510 25234TIP3 OH232275 5.321 11.474 1.318 0.9196 -0.6183 -0.2206 25234TIP3 H132276 5.245 11.422 1.293 0.3985 -1.1123 2.1465 25234TIP3 H232277 5.326 11.465 1.413 3.7806 -0.3464 -0.2604 25235TIP3 OH232278 8.112 4.157 11.104 -0.0956 0.1610 0.3764 25235TIP3 H132279 8.025 4.140 11.141 -0.5887 1.4292 -0.1100 25235TIP3 H232280 8.163 4.080 11.125 -1.0620 -0.1961 1.5380 25236TIP3 OH232281 6.785 0.369 3.493 -0.2396 -0.1257 -0.6601 25236TIP3 H132282 6.813 0.400 3.580 -0.4694 0.5404 -0.8219 25236TIP3 H232283 6.690 0.384 3.492 -0.2068 0.0412 -1.1009 25237TIP3 OH232284 11.503 1.072 2.925 -0.4145 -0.0577 0.1083 25237TIP3 H132285 11.570 1.130 2.961 -0.9476 0.1851 0.7221 25237TIP3 H232286 11.472 1.117 2.846 -1.1950 0.7545 0.8660 25238TIP3 OH232287 11.623 11.129 0.166 -0.5159 0.0224 0.2228 25238TIP3 H132288 11.616 11.109 0.260 1.2109 0.3637 0.4542 25238TIP3 H232289 11.595 11.220 0.159 0.9070 0.5244 0.6924 25239TIP3 OH232290 9.801 0.122 8.466 -0.6412 -0.3699 -0.2229 25239TIP3 H132291 9.744 0.049 8.441 2.1489 -2.6149 -0.4928 25239TIP3 H232292 9.861 0.132 8.392 -0.8530 2.1951 -0.1385 25240TIP3 OH232293 1.694 7.179 12.458 0.1360 -0.7278 0.1142 25240TIP3 H132294 1.744 7.107 12.497 -1.7626 -1.9552 0.4026 25240TIP3 H232295 1.662 7.229 12.533 -1.3644 -1.5908 0.0835 25241TIP3 OH232296 8.776 5.952 12.113 -0.1046 -0.0516 0.0212 25241TIP3 H132297 8.703 5.989 12.162 0.3820 1.7073 -0.4877 25241TIP3 H232298 8.815 6.027 12.068 0.6885 -1.2833 -1.4450 25242TIP3 OH232299 6.161 7.914 0.915 0.3330 0.3332 -0.2983 25242TIP3 H132300 6.087 7.975 0.914 -0.3520 -0.4741 -1.1544 25242TIP3 H232301 6.121 7.828 0.901 1.2059 -0.4130 1.3915 25243TIP3 OH232302 2.128 6.534 3.867 -0.0999 0.3426 -0.7743 25243TIP3 H132303 2.045 6.496 3.896 0.3062 1.1501 1.6878 25243TIP3 H232304 2.188 6.459 3.863 -0.9833 -0.3535 -3.1726 25244TIP3 OH232305 5.043 9.916 3.350 0.1008 0.1644 0.4043 25244TIP3 H132306 5.063 9.939 3.441 0.2440 0.5863 0.2707 25244TIP3 H232307 5.125 9.930 3.303 0.5834 -1.9133 0.5231 25245TIP3 OH232308 0.477 1.816 10.096 -0.1444 -0.9738 0.8604 25245TIP3 H132309 0.431 1.841 10.176 0.2836 0.1617 0.7642 25245TIP3 H232310 0.568 1.805 10.123 0.2252 0.5890 0.3207 25246TIP3 OH232311 5.013 5.245 0.419 -0.0287 -0.3318 -0.0071 25246TIP3 H132312 5.030 5.292 0.500 -0.2981 0.2220 -0.2681 25246TIP3 H232313 5.009 5.153 0.445 0.1994 -0.1884 0.5538 25247TIP3 OH232314 1.914 10.819 8.808 -0.6282 0.2345 0.2059 25247TIP3 H132315 1.833 10.828 8.758 -1.0550 1.7449 1.0846 25247TIP3 H232316 1.979 10.868 8.757 -0.4544 -0.3108 -0.1011 25248TIP3 OH232317 2.574 9.416 10.808 -0.1508 0.0267 -0.2286 25248TIP3 H132318 2.578 9.434 10.902 1.8439 0.2860 -0.3063 25248TIP3 H232319 2.651 9.461 10.772 0.4272 -1.9278 -1.6384 25249TIP3 OH232320 6.635 10.166 2.971 -0.0171 1.1042 -0.3846 25249TIP3 H132321 6.543 10.138 2.976 0.5170 -1.0033 -1.3019 25249TIP3 H232322 6.660 10.181 3.062 -0.8246 0.0832 0.0264 25250TIP3 OH232323 7.523 0.672 0.679 0.1597 -0.0875 0.0358 25250TIP3 H132324 7.510 0.709 0.592 -0.5883 -0.6869 -0.1228 25250TIP3 H232325 7.472 0.729 0.737 0.0373 -0.1263 -0.0326 25251TIP3 OH232326 0.883 9.705 1.775 -0.2541 0.2757 -0.1354 25251TIP3 H132327 0.829 9.627 1.763 -0.3177 0.1725 0.7494 25251TIP3 H232328 0.913 9.700 1.866 1.2003 0.3583 -0.5825 25252TIP3 OH232329 0.975 0.036 13.398 0.4238 -0.5774 0.0946 25252TIP3 H132330 0.964 0.058 13.306 2.1142 -0.8143 -0.1975 25252TIP3 H232331 1.037 0.102 13.431 0.9886 -1.3863 0.6789 25253TIP3 OH232332 2.201 6.659 12.618 -0.2292 -0.1493 0.2699 25253TIP3 H132333 2.159 6.576 12.640 -1.2514 -0.4308 -2.2970 25253TIP3 H232334 2.280 6.634 12.569 -0.5030 0.3718 -0.4560 25254TIP3 OH232335 2.623 8.514 11.618 0.2624 -0.1044 -0.4452 25254TIP3 H132336 2.581 8.591 11.657 -0.7010 0.0845 -1.7742 25254TIP3 H232337 2.608 8.443 11.680 -1.0344 0.2267 -0.3635 25255TIP3 OH232338 9.026 8.295 13.380 0.0347 0.7245 -0.4277 25255TIP3 H132339 8.954 8.248 13.423 -0.1775 0.5552 -0.9674 25255TIP3 H232340 9.083 8.226 13.346 1.0941 0.8343 1.0153 25256TIP3 OH232341 6.495 8.655 11.385 0.0378 -0.2230 -0.3090 25256TIP3 H132342 6.411 8.634 11.426 0.0669 -2.2416 -1.1581 25256TIP3 H232343 6.553 8.675 11.458 -0.4976 -1.5037 0.5141 25257TIP3 OH232344 9.152 3.518 11.197 0.1750 0.4868 -0.0491 25257TIP3 H132345 9.142 3.613 11.194 -1.3751 0.3341 -0.1461 25257TIP3 H232346 9.195 3.501 11.281 1.5392 1.3383 -0.5416 25258TIP3 OH232347 4.710 10.929 11.575 -0.5381 0.0986 -0.0382 25258TIP3 H132348 4.633 10.976 11.606 0.3739 1.1983 0.6162 25258TIP3 H232349 4.715 10.950 11.482 0.2743 1.9581 0.3827 25259TIP3 OH232350 1.917 10.382 1.806 0.4353 -0.5704 0.5774 25259TIP3 H132351 1.833 10.406 1.843 0.2258 -0.1919 -0.1148 25259TIP3 H232352 1.970 10.462 1.812 0.8646 -0.8977 1.3097 25260TIP3 OH232353 10.892 7.333 10.904 -0.0342 -0.2562 -0.7693 25260TIP3 H132354 10.813 7.360 10.857 -1.1447 -1.3009 0.4096 25260TIP3 H232355 10.901 7.240 10.883 -0.5310 -0.7395 0.9659 25261TIP3 OH232356 3.784 0.241 8.706 0.4046 -0.6892 0.3076 25261TIP3 H132357 3.700 0.285 8.714 1.0521 0.6689 -0.0886 25261TIP3 H232358 3.817 0.268 8.620 0.9893 -1.6648 0.2096 25262TIP3 OH232359 5.499 1.286 1.329 -0.3535 0.7898 0.3627 25262TIP3 H132360 5.574 1.328 1.286 -0.7006 0.0396 -1.0463 25262TIP3 H232361 5.487 1.335 1.410 2.1154 0.5006 1.0100 25263TIP3 OH232362 3.514 9.129 1.461 -0.1050 -0.1117 0.4045 25263TIP3 H132363 3.509 9.216 1.422 -0.2163 0.8549 2.4039 25263TIP3 H232364 3.602 9.125 1.498 -0.8387 0.1124 2.2913 25264TIP3 OH232365 6.285 7.051 3.158 0.1246 0.3018 0.7323 25264TIP3 H132366 6.271 7.015 3.246 0.6468 0.7961 1.0281 25264TIP3 H232367 6.324 7.137 3.174 0.2787 0.3697 0.0107 25265TIP3 OH232368 5.118 10.274 0.347 0.5645 0.5398 -0.4109 25265TIP3 H132369 5.050 10.316 0.295 0.2278 -0.6918 -1.0211 25265TIP3 H232370 5.185 10.249 0.283 1.3076 1.1757 0.0973 25266TIP3 OH232371 3.570 2.601 4.811 1.2697 -0.4399 0.2108 25266TIP3 H132372 3.584 2.643 4.896 0.9597 -0.6395 0.3592 25266TIP3 H232373 3.604 2.665 4.748 0.6981 0.0899 0.4269 25267TIP3 OH232374 4.612 8.526 12.386 -0.1775 -0.1730 -0.1272 25267TIP3 H132375 4.672 8.498 12.316 0.9773 1.6057 0.0889 25267TIP3 H232376 4.536 8.468 12.376 0.2626 -0.4879 -2.3823 25268TIP3 OH232377 9.977 6.298 1.557 -0.5494 0.1999 0.0051 25268TIP3 H132378 9.968 6.221 1.612 0.6207 -0.3371 -0.5242 25268TIP3 H232379 9.949 6.270 1.470 0.3786 0.2066 -0.3066 25269TIP3 OH232380 8.079 10.338 13.233 0.3552 -0.5397 -0.0141 25269TIP3 H132381 8.061 10.358 13.325 1.2761 -1.3381 0.3631 25269TIP3 H232382 8.132 10.411 13.202 -1.1014 0.4254 -0.3308 25270TIP3 OH232383 2.391 0.496 1.883 -0.6476 0.0642 -0.5076 25270TIP3 H132384 2.417 0.446 1.960 -2.0199 -1.1167 -0.7716 25270TIP3 H232385 2.472 0.509 1.834 0.4250 1.6346 1.5358 25271TIP3 OH232386 2.417 4.866 3.680 -0.2478 0.0686 0.3419 25271TIP3 H132387 2.498 4.814 3.673 -0.2799 0.0312 0.2528 25271TIP3 H232388 2.347 4.801 3.678 -0.2860 0.1126 0.2818 25272TIP3 OH232389 9.309 8.999 4.518 -0.3871 -0.8702 -0.6523 25272TIP3 H132390 9.280 8.914 4.552 2.1636 -1.9015 -0.8727 25272TIP3 H232391 9.394 9.013 4.559 -1.3033 2.2793 0.4320 25273TIP3 OH232392 2.715 8.258 3.830 0.0958 -0.3027 0.3878 25273TIP3 H132393 2.789 8.317 3.812 -0.2644 -0.0149 -0.1567 25273TIP3 H232394 2.691 8.277 3.921 1.1472 -0.9120 0.8264 25274TIP3 OH232395 5.756 11.600 3.054 -0.1419 0.0005 -0.3987 25274TIP3 H132396 5.691 11.657 3.096 -0.3923 -0.7042 0.1965 25274TIP3 H232397 5.831 11.601 3.114 -0.5535 -1.1205 0.1705 25275TIP3 OH232398 8.428 3.892 13.300 0.4838 -0.2076 -0.5465 25275TIP3 H132399 8.439 3.921 13.210 0.0726 -0.0955 -0.5616 25275TIP3 H232400 8.517 3.888 13.335 0.5622 0.8644 -0.5996 25276TIP3 OH232401 6.081 5.855 9.949 0.6173 0.1438 0.0560 25276TIP3 H132402 5.997 5.821 9.921 0.3790 2.2272 -1.9716 25276TIP3 H232403 6.133 5.777 9.968 -1.5590 -1.1879 0.8949 25277TIP3 OH232404 6.340 7.523 4.084 0.5795 0.2110 0.1415 25277TIP3 H132405 6.417 7.511 4.028 0.7215 -1.3712 0.6257 25277TIP3 H232406 6.353 7.609 4.124 1.9419 0.1209 -0.0485 25278TIP3 OH232407 1.513 4.194 1.373 0.0924 0.2977 -0.0279 25278TIP3 H132408 1.439 4.255 1.377 0.4674 0.7886 4.1769 25278TIP3 H232409 1.590 4.250 1.384 0.7557 -0.5749 -0.2051 25279TIP3 OH232410 9.348 2.076 12.479 0.0608 -0.0648 -0.1909 25279TIP3 H132411 9.289 2.062 12.405 0.6768 -2.1451 -0.3496 25279TIP3 H232412 9.435 2.086 12.439 0.9103 -4.0697 0.1627 25280TIP3 OH232413 7.158 1.928 13.016 0.2589 -0.7847 0.0394 25280TIP3 H132414 7.113 1.927 12.932 0.1654 -0.1127 0.0767 25280TIP3 H232415 7.096 1.889 13.078 0.3116 -1.2383 -0.1862 25281TIP3 OH232416 3.646 10.308 10.119 0.1609 -0.9335 0.4369 25281TIP3 H132417 3.581 10.301 10.050 -1.4341 0.7726 1.6765 25281TIP3 H232418 3.614 10.251 10.189 1.6955 -2.5512 -0.0876 25282TIP3 OH232419 1.444 9.348 10.525 -0.0721 0.0915 0.8146 25282TIP3 H132420 1.350 9.368 10.522 0.3801 2.4685 -0.8503 25282TIP3 H232421 1.470 9.375 10.613 -0.8586 -0.1614 1.1389 25283TIP3 OH232422 11.594 10.172 12.482 -0.1352 -0.4828 -0.4549 25283TIP3 H132423 11.532 10.237 12.447 -0.1559 0.1610 0.7354 25283TIP3 H232424 11.559 10.088 12.452 -2.0293 -0.1994 0.7807 25284TIP3 OH232425 9.653 10.353 10.811 0.1398 -0.3984 -0.7992 25284TIP3 H132426 9.676 10.278 10.756 2.6856 1.0760 -1.9062 25284TIP3 H232427 9.736 10.394 10.833 -1.0399 0.9925 1.4781 25285TIP3 OH232428 6.246 6.986 0.731 0.0746 0.2790 -0.2646 25285TIP3 H132429 6.168 6.931 0.718 -0.4882 1.4477 -2.3006 25285TIP3 H232430 6.315 6.925 0.757 -1.4638 -0.8007 1.5879 25286TIP3 OH232431 9.324 9.801 0.375 1.0520 -0.0379 -0.1771 25286TIP3 H132432 9.300 9.714 0.408 0.2389 0.5686 0.9107 25286TIP3 H232433 9.343 9.852 0.454 3.2726 0.3173 -0.8630 25287TIP3 OH232434 1.555 4.260 1.671 -0.3862 0.3512 0.4094 25287TIP3 H132435 1.601 4.342 1.654 -0.8482 0.0826 -2.9285 25287TIP3 H232436 1.535 4.225 1.584 -1.7544 -2.4549 1.6936 25288TIP3 OH232437 7.866 8.198 4.163 0.2032 0.0839 -0.0081 25288TIP3 H132438 7.868 8.147 4.082 0.8496 -2.4012 1.4484 25288TIP3 H232439 7.958 8.210 4.186 0.1450 -2.6525 2.2269 25289TIP3 OH232440 8.557 10.298 2.917 0.4611 -0.4821 0.0742 25289TIP3 H132441 8.529 10.298 3.009 -0.2811 -1.2236 -0.1405 25289TIP3 H232442 8.494 10.355 2.872 1.4033 0.6778 0.1730 25290TIP3 OH232443 6.720 0.285 1.887 0.2360 0.0924 -0.5318 25290TIP3 H132444 6.794 0.320 1.837 -0.7047 1.5043 -1.0105 25290TIP3 H232445 6.738 0.311 1.977 0.3606 0.3951 -0.6417 25291TIP3 OH232446 7.264 8.896 13.014 0.4054 0.1180 -0.0725 25291TIP3 H132447 7.344 8.853 13.042 0.2384 -1.6101 -2.0835 25291TIP3 H232448 7.292 8.962 12.950 0.3389 0.6085 0.3923 25292TIP3 OH232449 4.253 7.876 4.290 0.0608 -1.0077 0.1078 25292TIP3 H132450 4.158 7.867 4.287 -0.1093 0.4791 0.1865 25292TIP3 H232451 4.280 7.877 4.199 -0.3859 1.7210 -0.0666 25293TIP3 OH232452 4.032 3.317 11.978 0.0422 -0.0138 0.1954 25293TIP3 H132453 3.941 3.290 11.981 0.0892 -0.1839 0.0932 25293TIP3 H232454 4.054 3.319 11.885 -0.0276 0.5989 0.1862 25294TIP3 OH232455 5.766 0.088 1.435 0.6673 -0.3950 0.2215 25294TIP3 H132456 5.824 0.103 1.360 0.7340 0.7207 0.4869 25294TIP3 H232457 5.727 0.173 1.453 0.4709 -0.7070 1.3166 25295TIP3 OH232458 9.227 3.947 10.751 0.1323 0.2688 0.0180 25295TIP3 H132459 9.322 3.933 10.746 -0.0393 -0.6427 -0.8396 25295TIP3 H232460 9.189 3.868 10.713 -0.9702 0.8008 -0.0103 25296TIP3 OH232461 4.666 10.194 4.353 0.1932 0.2317 -0.2614 25296TIP3 H132462 4.689 10.287 4.358 0.6098 0.0730 1.6598 25296TIP3 H232463 4.583 10.193 4.307 1.5420 1.2589 -2.9744 25297TIP3 OH232464 8.680 11.329 11.737 0.0236 0.3119 -0.3751 25297TIP3 H132465 8.748 11.387 11.703 0.5164 -0.5147 -0.8606 25297TIP3 H232466 8.652 11.369 11.819 -0.3554 1.7340 -1.1692 25298TIP3 OH232467 8.169 0.541 2.716 0.4551 0.1909 -0.2924 25298TIP3 H132468 8.157 0.532 2.622 0.2672 -0.2693 -0.2287 25298TIP3 H232469 8.156 0.634 2.734 1.9555 0.5290 -0.9201 25299TIP3 OH232470 1.749 1.941 4.289 -0.1873 0.3113 -0.2618 25299TIP3 H132471 1.733 1.925 4.196 1.2334 0.4138 -0.5489 25299TIP3 H232472 1.669 1.985 4.320 -0.3342 1.0722 -1.6301 25300TIP3 OH232473 9.499 0.966 12.563 -0.4018 0.1833 0.4466 25300TIP3 H132474 9.539 0.879 12.564 -2.1215 -0.6561 0.2469 25300TIP3 H232475 9.510 0.996 12.472 -1.6494 -0.7590 -0.0406 25301TIP3 OH232476 11.310 8.497 12.349 0.0036 0.3138 0.4938 25301TIP3 H132477 11.229 8.548 12.338 1.3010 2.2753 -0.6395 25301TIP3 H232478 11.348 8.493 12.261 0.3009 -2.1414 0.6681 25302TIP3 OH232479 9.302 1.202 11.105 -0.2803 -0.1507 -0.8684 25302TIP3 H132480 9.372 1.164 11.052 0.0282 0.9950 -1.2980 25302TIP3 H232481 9.233 1.135 11.105 0.9734 -1.5202 -0.0251 25303TIP3 OH232482 4.235 7.780 11.110 0.1490 -0.3637 0.2002 25303TIP3 H132483 4.255 7.796 11.017 -0.4735 0.5015 0.2037 25303TIP3 H232484 4.244 7.685 11.120 -1.0576 -0.6464 -1.0681 25304TIP3 OH232485 8.714 10.644 10.124 -0.3923 0.2239 -0.5728 25304TIP3 H132486 8.686 10.675 10.209 0.2198 1.1525 -0.7021 25304TIP3 H232487 8.663 10.564 10.110 1.1958 -1.3124 1.7044 25305TIP3 OH232488 1.487 9.917 0.709 0.5661 0.4989 -0.0907 25305TIP3 H132489 1.556 9.951 0.653 1.6577 -0.2106 0.7893 25305TIP3 H232490 1.494 9.967 0.791 0.8083 -0.3549 0.4289 25306TIP3 OH232491 2.756 8.098 11.962 0.1240 -0.1437 -0.1274 25306TIP3 H132492 2.715 8.060 12.039 -0.2858 -0.2499 -0.3939 25306TIP3 H232493 2.823 8.157 11.996 1.4132 -1.7932 0.3039 25307TIP3 OH232494 4.598 0.720 4.191 0.2227 -0.0288 -0.3087 25307TIP3 H132495 4.656 0.670 4.133 0.2226 1.0319 -1.2578 25307TIP3 H232496 4.517 0.731 4.140 0.4760 1.5300 -0.4216 25308TIP3 OH232497 3.392 7.789 11.702 0.1503 0.2909 0.1895 25308TIP3 H132498 3.311 7.797 11.652 -0.9465 -0.1065 1.8442 25308TIP3 H232499 3.461 7.792 11.635 -1.2608 -1.0036 -1.4262 25309TIP3 OH232500 5.411 5.145 12.860 0.6220 0.4140 0.5276 25309TIP3 H132501 5.453 5.073 12.908 2.4163 0.0082 -1.4803 25309TIP3 H232502 5.479 5.213 12.854 -0.7143 1.8961 1.5236 25310TIP3 OH232503 1.381 11.347 0.119 0.1047 0.1108 -0.1695 25310TIP3 H132504 1.362 11.257 0.146 -1.2969 0.5455 0.3922 25310TIP3 H232505 1.432 11.383 0.191 -0.4295 0.1415 0.2002 25311TIP3 OH232506 10.909 1.633 1.035 0.9409 0.0832 -0.4033 25311TIP3 H132507 10.829 1.602 1.076 1.2916 -0.6489 -0.2640 25311TIP3 H232508 10.879 1.694 0.968 0.2542 -0.3744 -0.5234 25312TIP3 OH232509 5.838 10.832 11.434 0.6257 1.2576 -0.6362 25312TIP3 H132510 5.845 10.744 11.395 -1.0839 0.0176 1.5649 25312TIP3 H232511 5.768 10.874 11.383 -1.6018 -0.3433 0.8912 25313TIP3 OH232512 4.734 9.426 3.647 0.2702 0.2232 -0.3769 25313TIP3 H132513 4.699 9.454 3.562 0.9819 0.5791 -0.5582 25313TIP3 H232514 4.721 9.502 3.704 -0.3293 -0.0622 -0.1256 25314TIP3 OH232515 2.792 10.234 13.221 -0.4396 0.6971 -0.4624 25314TIP3 H132516 2.879 10.235 13.181 -0.3958 -0.5913 -0.4316 25314TIP3 H232517 2.732 10.251 13.149 -0.3763 -1.8304 -1.1737 25315TIP3 OH232518 9.366 9.432 10.546 0.1187 -0.8675 -0.5222 25315TIP3 H132519 9.346 9.339 10.536 0.5354 -0.9204 -0.8886 25315TIP3 H232520 9.411 9.438 10.631 1.7951 -1.2973 -1.3338 25316TIP3 OH232521 6.867 7.506 0.613 -0.2025 0.9409 0.4236 25316TIP3 H132522 6.952 7.463 0.621 0.5478 1.9359 -1.4804 25316TIP3 H232523 6.813 7.464 0.679 1.5218 -0.3071 1.1352 25317TIP3 OH232524 3.414 8.881 12.696 -0.2277 -0.8104 -0.1723 25317TIP3 H132525 3.374 8.917 12.616 -0.2066 0.1751 0.2517 25317TIP3 H232526 3.351 8.902 12.765 0.0298 -1.1426 0.1643 25318TIP3 OH232527 5.781 11.258 11.186 0.0427 0.0094 0.1963 25318TIP3 H132528 5.811 11.285 11.273 1.3280 0.4394 -0.3518 25318TIP3 H232529 5.690 11.287 11.182 1.0526 3.7274 -0.0477 25319TIP3 OH232530 8.206 5.835 13.454 0.2043 0.3704 0.4888 25319TIP3 H132531 8.128 5.843 13.399 -1.7877 -0.6434 2.9298 25319TIP3 H232532 8.201 5.910 13.514 0.1816 -0.5349 1.6676 25320TIP3 OH232533 1.460 1.168 12.942 0.0293 -0.3817 -0.1179 25320TIP3 H132534 1.402 1.129 13.007 0.7438 -0.8845 0.2285 25320TIP3 H232535 1.466 1.102 12.873 -1.9214 0.7348 -1.4632 25321TIP3 OH232536 1.665 4.586 2.853 0.1402 -0.0698 -0.1848 25321TIP3 H132537 1.574 4.567 2.832 1.0614 -2.6384 -2.4356 25321TIP3 H232538 1.687 4.525 2.923 0.8155 -1.5961 -1.6387 25322TIP3 OH232539 2.511 4.186 2.610 -0.0034 0.1154 -0.1810 25322TIP3 H132540 2.579 4.248 2.639 -0.2939 -0.0909 0.9764 25322TIP3 H232541 2.438 4.202 2.669 -0.5168 -0.5125 -0.6417 25323TIP3 OH232542 7.564 9.927 11.372 0.7176 -0.9822 0.0576 25323TIP3 H132543 7.597 9.900 11.286 2.4300 -0.7010 0.5811 25323TIP3 H232544 7.469 9.929 11.362 0.8232 -2.0307 -1.5073 25324TIP3 OH232545 7.630 9.968 11.932 0.0789 0.3253 -0.2977 25324TIP3 H132546 7.636 10.056 11.969 0.2733 1.1890 -2.3112 25324TIP3 H232547 7.625 9.911 12.009 1.0786 1.9849 1.0724 25325TIP3 OH232548 2.435 10.235 13.302 0.3012 -0.3274 -0.1314 25325TIP3 H132549 2.347 10.216 13.269 -0.0415 -1.9978 1.5900 25325TIP3 H232550 2.491 10.173 13.255 -0.0212 -1.8742 1.4200 25326TIP3 OH232551 6.088 2.379 12.501 0.4695 -0.2434 0.3593 25326TIP3 H132552 6.000 2.407 12.477 0.1636 -2.2481 -1.2086 25326TIP3 H232553 6.140 2.394 12.422 1.0042 -1.0895 0.5327 25327TIP3 OH232554 5.344 5.254 4.449 0.1329 -0.1028 0.0152 25327TIP3 H132555 5.321 5.196 4.521 -0.6752 0.0293 -0.1276 25327TIP3 H232556 5.413 5.310 4.485 1.1694 -1.3572 0.0433 25328TIP3 OH232557 1.791 9.495 4.009 -0.2080 -0.7005 0.4967 25328TIP3 H132558 1.790 9.482 3.914 -2.7046 -0.2794 0.4000 25328TIP3 H232559 1.706 9.462 4.039 -0.1617 0.6861 2.3567 25329TIP3 OH232560 4.897 2.058 2.992 0.1672 -0.2154 -0.1174 25329TIP3 H132561 4.926 2.015 3.073 1.5567 1.3507 0.2851 25329TIP3 H232562 4.948 2.015 2.923 -0.6147 -1.1829 -0.1005 25330TIP3 OH232563 4.859 1.291 4.326 0.0353 -0.4580 0.3148 25330TIP3 H132564 4.925 1.358 4.308 -1.9890 1.1392 -1.6385 25330TIP3 H232565 4.822 1.317 4.410 -1.0295 1.2309 -0.6165 25331TIP3 OH232566 7.668 9.244 0.208 0.0163 0.0140 -0.1795 25331TIP3 H132567 7.664 9.307 0.137 2.7983 -0.0735 -0.5165 25331TIP3 H232568 7.657 9.296 0.287 -0.0302 0.5473 -0.5357 25332TIP3 OH232569 8.859 2.732 0.658 -0.7548 -0.4327 1.0377 25332TIP3 H132570 8.811 2.677 0.597 -0.0012 0.4631 -0.3964 25332TIP3 H232571 8.793 2.795 0.690 -0.6817 0.4980 -0.5631 25333TIP3 OH232572 11.466 7.948 4.273 -0.3741 0.0803 0.1413 25333TIP3 H132573 11.438 7.857 4.267 1.2931 -0.4517 -0.2457 25333TIP3 H232574 11.454 7.983 4.185 0.5375 -0.2699 -0.1296 25334TIP3 OH232575 7.155 9.838 13.203 -0.3332 0.1971 -0.6305 25334TIP3 H132576 7.226 9.883 13.157 0.8974 0.2680 1.2549 25334TIP3 H232577 7.186 9.748 13.213 -0.1901 0.3852 0.7852 25335TIP3 OH232578 0.046 5.402 11.831 -0.1397 0.3927 -0.6353 25335TIP3 H132579 0.061 5.447 11.914 2.4688 0.7855 -1.2393 25335TIP3 H232580 0.065 5.310 11.849 0.4728 0.4854 -0.8030 25336TIP3 OH232581 6.864 0.286 10.570 0.2734 0.9466 -0.3693 25336TIP3 H132582 6.817 0.204 10.557 2.2366 -0.4057 0.5581 25336TIP3 H232583 6.813 0.351 10.522 -1.6973 -0.6814 -0.5916 25337TIP3 OH232584 5.117 3.350 0.022 0.0479 0.2815 -1.1691 25337TIP3 H132585 5.119 3.371 -0.071 0.0817 1.0581 -0.9972 25337TIP3 H232586 5.175 3.415 0.062 0.3654 -0.3080 -0.6557 25338TIP3 OH232587 3.803 11.333 10.424 0.9573 0.1337 0.4597 25338TIP3 H132588 3.800 11.358 10.331 -1.1747 0.3436 0.5344 25338TIP3 H232589 3.884 11.373 10.456 0.8861 1.5232 -0.9272 25339TIP3 OH232590 4.543 7.145 12.363 -0.6479 -0.3764 0.1367 25339TIP3 H132591 4.523 7.160 12.455 -0.6765 -0.9312 0.2224 25339TIP3 H232592 4.533 7.051 12.350 -3.9943 0.0242 -1.2290 25340TIP3 OH232593 9.991 10.435 9.178 0.1309 -0.0544 -0.2893 25340TIP3 H132594 9.922 10.394 9.231 1.0308 -2.4944 -0.8919 25340TIP3 H232595 9.957 10.431 9.088 1.3294 -2.1075 -0.7171 25341TIP3 OH232596 10.969 2.376 10.763 -0.1235 0.3610 0.1950 25341TIP3 H132597 10.992 2.465 10.792 -0.4703 0.5953 -0.2422 25341TIP3 H232598 10.916 2.389 10.685 -0.3443 -0.2297 0.2416 25342TIP3 OH232599 6.059 2.318 4.920 -0.1352 0.1986 0.1458 25342TIP3 H132600 6.059 2.280 4.832 0.3334 -0.1026 0.2730 25342TIP3 H232601 5.979 2.286 4.961 0.3011 -0.7557 0.2877 25343TIP3 OH232602 2.177 1.494 1.399 -0.0079 0.1871 0.0502 25343TIP3 H132603 2.100 1.507 1.454 0.0357 0.8351 -0.0374 25343TIP3 H232604 2.157 1.540 1.318 0.4412 0.2937 -0.0005 25344TIP3 OH232605 0.925 4.361 0.123 0.0228 -0.1713 0.7465 25344TIP3 H132606 0.941 4.419 0.048 2.0759 -0.7039 0.6882 25344TIP3 H232607 0.831 4.345 0.122 -0.2532 1.2539 -0.6496 25345TIP3 OH232608 2.605 9.146 1.648 0.3538 0.5128 0.1170 25345TIP3 H132609 2.550 9.070 1.669 -0.0722 0.1830 -1.9556 25345TIP3 H232610 2.664 9.154 1.723 -0.5014 -1.0132 1.0121 25346TIP3 OH232611 10.712 1.238 8.351 0.5348 0.1943 -0.1054 25346TIP3 H132612 10.740 1.263 8.438 2.1369 -0.5571 -0.3616 25346TIP3 H232613 10.792 1.204 8.309 -0.5513 -1.0586 -1.2629 25347TIP3 OH232614 4.261 7.696 0.665 0.3777 -0.0749 -0.0312 25347TIP3 H132615 4.315 7.752 0.720 1.1380 -0.2788 -0.5559 25347TIP3 H232616 4.292 7.607 0.684 -1.4438 -0.4550 1.4982 25348TIP3 OH232617 9.590 3.279 10.363 -0.2787 0.3588 -0.1707 25348TIP3 H132618 9.620 3.369 10.369 1.1853 0.0407 -1.8996 25348TIP3 H232619 9.636 3.234 10.434 -2.2328 1.2126 1.7286 25349TIP3 OH232620 10.347 8.373 1.509 0.2823 -0.2982 0.0605 25349TIP3 H132621 10.362 8.291 1.461 -1.3559 -1.6210 1.6334 25349TIP3 H232622 10.306 8.345 1.591 0.6919 2.0515 1.1399 25350TIP3 OH232623 3.348 8.688 11.931 -0.0785 -0.3857 -0.2177 25350TIP3 H132624 3.362 8.613 11.990 -0.0310 1.1952 1.9020 25350TIP3 H232625 3.265 8.726 11.961 0.8092 1.4634 -0.0064 25351TIP3 OH232626 11.581 9.468 1.336 -0.0811 -0.1878 -0.2063 25351TIP3 H132627 11.540 9.390 1.374 -0.1755 -0.3765 -0.6923 25351TIP3 H232628 11.562 9.538 1.399 1.0186 -0.7780 0.8457 25352TIP3 OH232629 7.098 9.773 1.241 -0.5856 -0.2227 -1.0627 25352TIP3 H132630 7.183 9.770 1.284 -1.1030 -1.6914 -0.0391 25352TIP3 H232631 7.101 9.702 1.177 -1.2658 -0.7441 -0.5320 25353TIP3 OH232632 8.955 0.790 8.549 -0.1627 -0.2951 0.1791 25353TIP3 H132633 8.918 0.774 8.462 -1.3958 0.0974 0.6138 25353TIP3 H232634 9.019 0.860 8.534 2.5682 -2.8584 -1.0713 25354TIP3 OH232635 6.382 1.373 12.493 0.0658 0.5437 0.4992 25354TIP3 H132636 6.422 1.387 12.579 0.0275 0.3044 0.5572 25354TIP3 H232637 6.445 1.318 12.446 0.0470 0.6032 0.4042 25355TIP3 OH232638 3.472 0.248 3.027 -0.4810 0.1393 -1.0091 25355TIP3 H132639 3.501 0.160 3.006 1.4495 0.5677 -0.3140 25355TIP3 H232640 3.380 0.250 2.999 -1.0317 -2.5201 0.3038 25356TIP3 OH232641 8.621 10.927 3.729 -0.6729 0.4636 -0.0622 25356TIP3 H132642 8.528 10.948 3.724 -0.7137 0.4690 0.6355 25356TIP3 H232643 8.644 10.941 3.821 -0.0372 0.2382 -0.1815 25357TIP3 OH232644 5.348 2.167 12.907 -0.4042 0.3747 -0.2363 25357TIP3 H132645 5.342 2.076 12.935 -1.7134 0.4758 -0.1239 25357TIP3 H232646 5.388 2.163 12.820 -0.6361 -0.3322 -0.3168 25358TIP3 OH232647 7.371 5.082 12.646 -0.4363 -0.0301 0.0026 25358TIP3 H132648 7.278 5.062 12.656 -0.4196 -0.0452 0.1394 25358TIP3 H232649 7.413 5.035 12.718 -0.2725 -0.3594 -0.3070 25359TIP3 OH232650 6.351 9.035 4.448 0.0254 0.2653 0.1713 25359TIP3 H132651 6.283 8.967 4.446 -0.9627 1.2169 0.5008 25359TIP3 H232652 6.319 9.099 4.510 0.6372 1.3569 -0.6071 25360TIP3 OH232653 3.143 6.583 3.196 0.4421 -0.6145 0.3040 25360TIP3 H132654 3.152 6.673 3.164 4.1850 -0.1701 2.0513 25360TIP3 H232655 3.075 6.588 3.264 -0.6049 0.4601 -0.7733 25361TIP3 OH232656 8.796 6.907 1.111 0.0535 0.6109 0.0175 25361TIP3 H132657 8.847 6.902 1.030 0.2353 1.1271 0.1019 25361TIP3 H232658 8.705 6.896 1.083 0.2564 -1.4860 -0.0215 25362TIP3 OH232659 7.508 9.039 11.714 0.9148 0.2942 -0.1762 25362TIP3 H132660 7.515 8.945 11.732 -0.1962 0.5232 1.7369 25362TIP3 H232661 7.594 9.063 11.680 1.1657 -1.4259 -0.9026 25363TIP3 OH232662 6.521 9.337 3.082 -0.4063 -0.3539 0.1373 25363TIP3 H132663 6.478 9.280 3.147 -1.1162 -0.5445 -0.4751 25363TIP3 H232664 6.478 9.422 3.093 0.4381 -0.0115 0.8421 25364TIP3 OH232665 4.915 8.265 13.429 -0.3528 0.2420 -0.1245 25364TIP3 H132666 4.993 8.288 13.379 -1.3339 1.9875 -0.9407 25364TIP3 H232667 4.904 8.337 13.490 0.2451 -1.3721 2.0260 25365TIP3 OH232668 0.283 6.873 2.161 0.1782 0.9151 0.1853 25365TIP3 H132669 0.347 6.895 2.228 0.3140 0.8151 0.0891 25365TIP3 H232670 0.204 6.851 2.210 0.5641 -0.1409 0.3697 25366TIP3 OH232671 6.550 9.908 2.814 -0.0959 -0.1995 0.2754 25366TIP3 H132672 6.600 9.829 2.835 -0.6339 -0.6214 0.0135 25366TIP3 H232673 6.508 9.933 2.896 0.1339 -0.1418 0.3759 25367TIP3 OH232674 0.596 2.575 10.412 0.8588 -0.4296 0.0516 25367TIP3 H132675 0.574 2.560 10.320 -1.5896 -3.1100 0.8940 25367TIP3 H232676 0.581 2.668 10.426 0.9726 -0.0342 -2.1859 25368TIP3 OH232677 9.753 2.340 13.059 0.2566 0.0529 0.2475 25368TIP3 H132678 9.665 2.376 13.065 0.1224 -0.2947 0.3805 25368TIP3 H232679 9.748 2.272 12.992 0.1648 -0.6945 0.9971 25369TIP3 OH232680 9.794 9.497 3.763 0.3040 -0.0621 0.2195 25369TIP3 H132681 9.707 9.458 3.774 0.6662 -1.1332 -0.5083 25369TIP3 H232682 9.854 9.433 3.801 0.7397 1.0604 1.5129 25370TIP3 OH232683 1.454 8.485 10.293 0.0358 -0.5601 -0.3808 25370TIP3 H132684 1.450 8.493 10.198 -1.5672 0.0245 -0.3027 25370TIP3 H232685 1.455 8.575 10.325 -0.0574 -0.7458 0.1606 25371TIP3 OH232686 9.308 2.263 4.021 -0.1273 0.0511 0.1944 25371TIP3 H132687 9.403 2.255 4.011 -0.0443 0.3356 0.7217 25371TIP3 H232688 9.296 2.332 4.086 -0.7039 0.1698 -0.0279 25372TIP3 OH232689 8.358 9.688 1.398 0.1066 -0.0316 -0.4195 25372TIP3 H132690 8.392 9.744 1.329 -0.2799 -1.2571 -1.6480 25372TIP3 H232691 8.420 9.698 1.470 2.3677 -1.1256 -2.0767 25373TIP3 OH232692 2.085 9.624 12.272 0.0284 0.0105 -0.2533 25373TIP3 H132693 2.051 9.714 12.276 -0.2413 -0.1203 0.6516 25373TIP3 H232694 2.180 9.635 12.268 -0.0389 0.3541 -1.7272 25374TIP3 OH232695 4.523 9.305 12.316 0.6330 -0.4780 -0.4461 25374TIP3 H132696 4.524 9.308 12.412 -1.5383 -1.2373 -0.3472 25374TIP3 H232697 4.540 9.213 12.296 1.8544 -0.1797 -0.8466 25375TIP3 OH232698 7.083 8.677 3.894 0.2000 -0.0725 0.0832 25375TIP3 H132699 7.111 8.592 3.926 -1.4765 -0.5114 0.5123 25375TIP3 H232700 7.022 8.709 3.962 -0.3835 0.7655 -0.8018 25376TIP3 OH232701 6.743 11.096 1.121 -0.5791 -0.2713 0.1259 25376TIP3 H132702 6.820 11.098 1.063 0.3607 1.6980 1.3445 25376TIP3 H232703 6.669 11.116 1.063 0.2998 1.3858 -0.4963 25377TIP3 OH232704 2.153 10.462 2.504 -0.5844 -0.4520 0.1571 25377TIP3 H132705 2.206 10.424 2.574 -1.0922 -0.7019 0.4138 25377TIP3 H232706 2.070 10.484 2.547 0.4063 3.1065 0.6090 25378TIP3 OH232707 7.296 6.469 2.245 -0.1831 0.3445 0.4327 25378TIP3 H132708 7.305 6.385 2.200 0.0341 1.2115 -1.1967 25378TIP3 H232709 7.358 6.527 2.201 0.9847 0.9459 2.6811 25379TIP3 OH232710 4.014 3.137 0.644 -0.1408 0.4628 -0.1597 25379TIP3 H132711 3.992 3.057 0.693 2.4283 -1.1105 -1.3479 25379TIP3 H232712 4.001 3.113 0.552 1.8796 0.8971 -0.6188 25380TIP3 OH232713 10.562 3.901 11.363 -0.3865 0.0297 -0.4333 25380TIP3 H132714 10.566 3.943 11.449 0.1362 1.8124 -1.2626 25380TIP3 H232715 10.470 3.904 11.338 -0.5293 -0.4352 0.0452 25381TIP3 OH232716 6.582 5.299 4.356 0.0276 0.1724 0.2928 25381TIP3 H132717 6.633 5.247 4.418 1.3949 0.5284 -0.4922 25381TIP3 H232718 6.588 5.388 4.390 0.0838 0.2398 0.1062 25382TIP3 OH232719 8.873 11.105 11.803 -0.0231 0.4951 0.1658 25382TIP3 H132720 8.866 11.073 11.713 -0.4877 -0.3684 0.5014 25382TIP3 H232721 8.823 11.187 11.803 -0.3839 0.2815 -0.2585 25383TIP3 OH232722 3.512 3.693 2.635 0.4058 0.4217 0.1469 25383TIP3 H132723 3.481 3.739 2.714 -0.3675 -1.6040 1.1065 25383TIP3 H232724 3.434 3.686 2.580 -0.2525 -2.1187 1.2681 25384TIP3 OH232725 3.244 1.583 4.487 0.3231 -0.4077 0.4686 25384TIP3 H132726 3.219 1.553 4.399 -0.2434 0.0950 0.4510 25384TIP3 H232727 3.333 1.551 4.499 1.4288 1.7453 -1.3393 25385TIP3 OH232728 7.342 8.057 9.966 0.2897 0.4030 0.6848 25385TIP3 H132729 7.433 8.060 9.938 -0.9666 2.4216 -4.2007 25385TIP3 H232730 7.330 8.136 10.019 1.2645 0.2013 1.2428 25386TIP3 OH232731 4.535 7.180 4.402 -0.2879 0.1832 -0.2331 25386TIP3 H132732 4.625 7.171 4.433 -0.8015 0.5539 1.4586 25386TIP3 H232733 4.542 7.239 4.327 0.7273 1.4066 0.7700 25387TIP3 OH232734 7.325 10.461 4.946 0.0917 -0.3198 -0.1733 25387TIP3 H132735 7.258 10.442 4.881 0.5908 0.6170 -0.9758 25387TIP3 H232736 7.335 10.556 4.944 0.6630 -0.3437 0.7305 25388TIP3 OH232737 3.464 3.521 11.344 -0.0105 -0.2301 -0.2288 25388TIP3 H132738 3.494 3.430 11.335 0.5385 0.0837 -1.9811 25388TIP3 H232739 3.375 3.513 11.379 1.1832 -1.2639 2.9359 25389TIP3 OH232740 7.208 1.689 8.879 -0.0367 0.0160 -0.0744 25389TIP3 H132741 7.208 1.681 8.974 1.4831 0.0289 -0.0500 25389TIP3 H232742 7.238 1.604 8.847 -1.1409 -0.2054 -0.5946 25390TIP3 OH232743 1.269 0.570 10.747 -0.0528 -0.4646 -0.2319 25390TIP3 H132744 1.267 0.511 10.671 0.6210 -0.8278 0.0227 25390TIP3 H232745 1.194 0.542 10.800 -0.2806 -0.4830 -0.5580 25391TIP3 OH232746 8.287 8.147 0.829 -0.3231 -0.8309 -0.3117 25391TIP3 H132747 8.364 8.200 0.852 0.7545 -1.5767 -2.0029 25391TIP3 H232748 8.220 8.174 0.891 0.9863 0.6206 0.5415 25392TIP3 OH232749 8.948 9.224 2.468 0.3111 0.2474 -0.6642 25392TIP3 H132750 8.980 9.298 2.520 1.4545 0.5734 -1.7700 25392TIP3 H232751 8.920 9.264 2.386 -0.7873 -0.3470 -0.5904 25393TIP3 OH232752 8.985 10.034 9.683 0.4005 0.3826 -0.1095 25393TIP3 H132753 8.945 9.978 9.750 -1.4769 0.5807 -0.9938 25393TIP3 H232754 9.062 10.071 9.725 0.1933 -0.7833 1.3784 25394TIP3 OH232755 6.070 2.160 12.669 0.4861 0.0855 -0.5992 25394TIP3 H132756 5.978 2.144 12.648 0.0391 0.6203 0.7884 25394TIP3 H232757 6.088 2.246 12.630 0.1993 0.2782 -0.3106 25395TIP3 OH232758 5.371 9.409 13.136 0.2430 0.1727 -0.0210 25395TIP3 H132759 5.343 9.457 13.058 0.2957 -0.7383 -0.6150 25395TIP3 H232760 5.463 9.432 13.147 0.5995 -0.7299 -1.0198 25396TIP3 OH232761 6.034 8.631 4.667 -0.6231 -0.1726 -0.1692 25396TIP3 H132762 5.994 8.558 4.621 1.0529 -0.0673 -1.9523 25396TIP3 H232763 6.058 8.596 4.753 0.0727 -1.7213 -0.9531 25397TIP3 OH232764 6.321 2.439 11.163 0.4833 -0.2054 -0.0682 25397TIP3 H132765 6.380 2.474 11.097 0.8778 -1.1800 -0.2563 25397TIP3 H232766 6.307 2.511 11.224 -0.6820 1.0230 -1.7142 25398TIP3 OH232767 5.378 2.598 11.957 -0.4920 0.4721 -0.2486 25398TIP3 H132768 5.406 2.690 11.963 -2.8856 1.1851 1.0709 25398TIP3 H232769 5.459 2.551 11.938 0.7779 2.8626 -1.3267 25399TIP3 OH232770 0.353 2.183 4.472 -0.1564 0.1885 -0.1489 25399TIP3 H132771 0.327 2.154 4.560 -2.4013 3.0659 0.2750 25399TIP3 H232772 0.397 2.266 4.486 1.0107 -0.1173 -1.6984 25400TIP3 OH232773 10.983 5.014 3.565 0.4096 0.3847 0.0852 25400TIP3 H132774 11.053 5.014 3.500 0.7483 0.0794 0.4388 25400TIP3 H232775 10.902 5.018 3.514 0.6757 0.3540 -0.3442 25401TIP3 OH232776 5.549 8.860 1.974 -0.5185 0.0587 -0.0144 25401TIP3 H132777 5.644 8.850 1.972 -0.4777 0.2991 0.4986 25401TIP3 H232778 5.515 8.772 1.988 -0.2600 0.2569 2.1896 25402TIP3 OH232779 11.379 8.029 8.937 0.1880 0.1255 0.1377 25402TIP3 H132780 11.300 7.976 8.949 -0.5434 1.0362 -0.4467 25402TIP3 H232781 11.346 8.112 8.903 1.4236 0.4719 -0.2508 25403TIP3 OH232782 7.962 8.156 0.726 -0.2726 -0.5171 -0.0000 25403TIP3 H132783 7.878 8.191 0.754 -0.5346 0.4504 -1.8946 25403TIP3 H232784 8.008 8.137 0.808 -1.9579 -0.1958 1.0666 25404TIP3 OH232785 2.332 6.032 11.006 0.3421 0.6281 0.6810 25404TIP3 H132786 2.421 6.068 11.009 0.7753 -0.3679 0.3851 25404TIP3 H232787 2.312 6.026 10.913 0.0448 0.6706 0.7427 25405TIP3 OH232788 2.498 0.929 11.208 -0.3345 0.1583 -0.4480 25405TIP3 H132789 2.538 0.930 11.121 -0.5253 1.2923 -0.5354 25405TIP3 H232790 2.417 0.980 11.198 0.1318 1.1531 0.6003 25406TIP3 OH232791 7.119 1.181 9.383 0.0071 -0.4239 0.1059 25406TIP3 H132792 7.134 1.240 9.309 -1.8307 0.3165 0.2676 25406TIP3 H232793 7.146 1.232 9.459 0.9600 -0.8217 0.0505 25407TIP3 OH232794 8.357 10.627 9.736 0.3823 0.2368 -0.2191 25407TIP3 H132795 8.316 10.702 9.780 1.8606 0.5464 0.6911 25407TIP3 H232796 8.283 10.580 9.696 -0.7899 1.1064 0.8221 25408TIP3 OH232797 4.970 5.223 13.526 0.4264 0.0481 0.4419 25408TIP3 H132798 5.014 5.217 13.610 0.0736 -2.7697 0.5323 25408TIP3 H232799 4.890 5.171 13.537 -0.9581 1.7504 -0.9006 25409TIP3 OH232800 11.595 2.649 2.804 -0.2314 -0.5146 0.0486 25409TIP3 H132801 11.629 2.560 2.795 -0.3022 -0.3827 -1.7583 25409TIP3 H232802 11.624 2.694 2.725 0.2014 1.2265 1.1423 25410TIP3 OH232803 4.325 8.897 9.621 0.5869 0.0372 0.9562 25410TIP3 H132804 4.237 8.870 9.647 0.5978 0.0173 0.9728 25410TIP3 H232805 4.359 8.943 9.697 -0.0362 1.5273 0.3758 25411TIP3 OH232806 9.994 5.983 13.134 -0.0514 0.3436 0.1159 25411TIP3 H132807 10.004 6.075 13.108 -0.5613 0.4049 0.1220 25411TIP3 H232808 10.053 5.973 13.208 -1.0687 1.0766 1.0792 25412TIP3 OH232809 7.239 8.552 2.788 -0.1419 0.2733 -0.2397 25412TIP3 H132810 7.325 8.514 2.804 -0.4026 -1.2125 -2.0624 25412TIP3 H232811 7.248 8.598 2.705 -1.2347 -0.3901 -0.7505 25413TIP3 OH232812 9.755 1.237 8.656 0.2095 -0.0062 0.1104 25413TIP3 H132813 9.815 1.219 8.728 0.4909 -1.3099 -0.4146 25413TIP3 H232814 9.692 1.164 8.659 0.1565 -0.0153 -0.8868 25414TIP3 OH232815 3.335 5.781 9.691 -0.3786 -0.7950 0.0205 25414TIP3 H132816 3.377 5.729 9.759 1.0040 0.7081 0.3879 25414TIP3 H232817 3.385 5.762 9.612 -2.2753 -2.9032 -0.7707 25415TIP3 OH232818 5.545 4.116 10.738 0.3943 -0.4456 -0.6903 25415TIP3 H132819 5.497 4.083 10.662 -1.0779 -1.1155 0.4705 25415TIP3 H232820 5.498 4.195 10.763 -0.7737 -1.6005 1.0139 25416TIP3 OH232821 1.601 6.046 10.484 0.3653 -0.6580 0.1085 25416TIP3 H132822 1.574 6.129 10.444 -0.3041 -0.8159 0.2138 25416TIP3 H232823 1.693 6.037 10.462 -0.0203 -0.8137 -1.5117 25417TIP3 OH232824 8.822 9.824 9.827 -0.7557 0.0736 -0.5206 25417TIP3 H132825 8.774 9.825 9.744 -2.5850 -2.6438 0.3718 25417TIP3 H232826 8.756 9.845 9.893 0.4114 1.0313 0.3964 25418TIP3 OH232827 7.334 11.303 0.012 0.1545 0.5308 -0.4210 25418TIP3 H132828 7.346 11.217 -0.027 -1.4141 -0.2169 0.6428 25418TIP3 H232829 7.363 11.293 0.103 -1.2211 0.7497 0.0624 25419TIP3 OH232830 0.584 8.490 13.246 -0.0967 -0.2409 0.0190 25419TIP3 H132831 0.586 8.565 13.306 1.2969 0.3235 -0.7067 25419TIP3 H232832 0.674 8.481 13.215 -0.6355 -1.0023 -1.4096 25420TIP3 OH232833 7.174 1.402 4.662 0.6121 -0.5182 1.1022 25420TIP3 H132834 7.245 1.422 4.601 0.3583 -1.2118 0.5499 25420TIP3 H232835 7.166 1.479 4.718 2.1028 -0.6166 1.4706 25421TIP3 OH232836 7.434 6.504 9.743 0.0233 -0.0887 -0.3992 25421TIP3 H132837 7.363 6.563 9.717 0.4718 0.1386 -1.1316 25421TIP3 H232838 7.491 6.558 9.797 0.3326 0.1015 -0.9107 25422TIP3 OH232839 11.002 2.598 10.931 0.3274 0.1652 -0.2226 25422TIP3 H132840 11.081 2.652 10.936 0.4679 -0.0460 -0.1668 25422TIP3 H232841 11.026 2.516 10.974 -0.1560 0.3812 0.4799 25423TIP3 OH232842 5.380 3.139 9.244 -0.4230 0.0260 -0.2007 25423TIP3 H132843 5.311 3.204 9.232 -1.3981 0.0858 4.0199 25423TIP3 H232844 5.348 3.084 9.316 2.8209 -1.5924 0.1806 25424TIP3 OH232845 3.352 8.323 0.673 0.5578 0.1609 0.4501 25424TIP3 H132846 3.427 8.377 0.648 0.2853 0.8829 1.1444 25424TIP3 H232847 3.389 8.254 0.727 0.7722 0.2671 0.4401 25425TIP3 OH232848 7.153 3.968 1.991 -0.6938 -1.2537 0.2664 25425TIP3 H132849 7.181 3.947 2.080 1.3964 -3.3027 -0.7835 25425TIP3 H232850 7.114 3.888 1.958 0.5802 -1.2559 -1.3617 25426TIP3 OH232851 9.109 7.037 10.681 0.3299 -0.4572 0.4702 25426TIP3 H132852 9.042 7.098 10.648 1.3053 -0.4546 -1.6682 25426TIP3 H232853 9.068 6.951 10.672 0.4185 -0.4205 -0.4102 25427TIP3 OH232854 9.423 6.490 11.106 0.1900 0.1772 -0.7751 25427TIP3 H132855 9.429 6.519 11.198 0.9557 -0.7518 -0.5170 25427TIP3 H232856 9.513 6.494 11.075 0.4584 -2.5312 -0.5214 25428TIP3 OH232857 10.448 3.966 1.232 -0.6720 -0.6394 0.1722 25428TIP3 H132858 10.434 3.878 1.195 -0.3662 -1.5376 2.1071 25428TIP3 H232859 10.391 3.969 1.309 -0.8078 0.9557 0.0471 25429TIP3 OH232860 8.185 5.365 3.634 -0.2461 0.3240 0.6927 25429TIP3 H132861 8.215 5.360 3.543 1.1354 4.0587 0.7815 25429TIP3 H232862 8.260 5.335 3.685 -0.0888 0.6533 0.6575 25430TIP3 OH232863 10.571 3.184 0.481 0.0822 -0.5979 0.3535 25430TIP3 H132864 10.602 3.224 0.399 -0.6988 -1.8882 -0.6107 25430TIP3 H232865 10.605 3.241 0.549 -0.1428 1.1417 -0.9045 25431TIP3 OH232866 5.505 10.612 4.232 0.5504 -0.0057 0.4217 25431TIP3 H132867 5.443 10.629 4.161 0.9627 0.9743 0.2878 25431TIP3 H232868 5.544 10.528 4.209 -1.6111 -1.3032 1.1619 25432TIP3 OH232869 7.691 3.070 10.614 0.4995 0.6826 -0.1628 25432TIP3 H132870 7.652 3.004 10.558 -0.5207 0.2891 0.9621 25432TIP3 H232871 7.784 3.046 10.620 0.3704 0.0509 -0.7152 25433TIP3 OH232872 4.031 0.761 9.862 0.6527 -0.3295 -0.2323 25433TIP3 H132873 4.008 0.827 9.927 1.9672 0.5271 -0.6033 25433TIP3 H232874 4.102 0.800 9.811 0.8617 -1.6815 -1.0481 25434TIP3 OH232875 9.979 9.391 9.456 0.4773 0.4721 -0.4372 25434TIP3 H132876 9.950 9.313 9.503 0.5627 1.3544 1.1660 25434TIP3 H232877 10.066 9.409 9.492 1.4585 0.0403 -2.4429 25435TIP3 OH232878 2.553 6.866 2.309 -0.4468 0.5536 -0.2014 25435TIP3 H132879 2.496 6.803 2.354 0.0998 -0.4923 -0.9317 25435TIP3 H232880 2.571 6.933 2.375 -2.7789 1.1060 -0.0516 25436TIP3 OH232881 2.660 8.003 0.729 -0.1677 -0.3089 0.0490 25436TIP3 H132882 2.652 8.045 0.814 -0.9152 0.2579 -0.2873 25436TIP3 H232883 2.625 8.067 0.667 -0.2401 -0.9623 -0.6093 25437TIP3 OH232884 4.243 8.947 0.648 -0.3715 -0.0675 -0.0251 25437TIP3 H132885 4.261 8.866 0.695 -2.2571 0.3847 1.6131 25437TIP3 H232886 4.149 8.961 0.659 0.1580 3.3863 1.5650 25438TIP3 OH232887 1.405 7.711 13.017 0.4050 0.0078 0.1823 25438TIP3 H132888 1.436 7.776 13.081 0.6964 -0.7541 0.8449 25438TIP3 H232889 1.311 7.725 13.011 0.1031 -0.8622 1.9604 25439TIP3 OH232890 2.477 10.717 2.454 0.1811 0.4269 0.2824 25439TIP3 H132891 2.385 10.736 2.467 0.2873 0.7100 0.6283 25439TIP3 H232892 2.494 10.743 2.363 0.1674 1.3878 0.5368 25440TIP3 OH232893 5.972 1.253 10.256 0.2384 -0.5539 0.2081 25440TIP3 H132894 5.912 1.230 10.327 0.8611 2.3483 1.8678 25440TIP3 H232895 6.039 1.308 10.298 1.0896 0.6696 -2.4899 25441TIP3 OH232896 4.685 9.562 10.289 -0.3371 0.0896 -0.7206 25441TIP3 H132897 4.769 9.517 10.279 0.5169 1.1203 1.1123 25441TIP3 H232898 4.673 9.568 10.384 -1.7603 1.2545 -0.9385 25442TIP3 OH232899 1.233 2.530 12.671 0.2810 0.2408 0.4821 25442TIP3 H132900 1.185 2.552 12.592 -1.3076 -2.4955 0.5760 25442TIP3 H232901 1.186 2.575 12.741 1.1136 1.8590 0.0816 25443TIP3 OH232902 9.977 10.811 9.934 0.7520 -0.4503 0.1333 25443TIP3 H132903 9.971 10.721 9.903 -3.0390 -0.3579 0.1067 25443TIP3 H232904 9.960 10.864 9.856 -0.5007 0.1169 0.7706 25444TIP3 OH232905 0.406 9.472 12.748 -0.2779 0.4137 0.5041 25444TIP3 H132906 0.385 9.558 12.712 -2.3488 1.6978 4.2560 25444TIP3 H232907 0.490 9.485 12.793 -0.6076 0.4924 1.1016 25445TIP3 OH232908 0.224 5.465 0.497 -0.2417 -0.1648 0.1120 25445TIP3 H132909 0.281 5.490 0.571 1.2002 -0.2299 -0.9333 25445TIP3 H232910 0.137 5.457 0.536 0.6194 -1.0541 1.9913 25446TIP3 OH232911 10.378 1.165 11.277 -0.2826 0.0411 -0.0530 25446TIP3 H132912 10.457 1.135 11.232 -1.0985 -0.3033 -1.3120 25446TIP3 H232913 10.317 1.188 11.206 -0.5656 2.3840 0.8586 25447TIP3 OH232914 9.296 7.323 12.135 0.4199 0.3179 -0.0199 25447TIP3 H132915 9.328 7.360 12.218 0.4734 -1.0837 0.6056 25447TIP3 H232916 9.239 7.251 12.162 -2.2347 1.8903 -1.1370 25448TIP3 OH232917 2.389 9.407 1.001 -0.4295 0.1222 0.2338 25448TIP3 H132918 2.337 9.487 0.991 -0.7782 -0.1842 -0.5022 25448TIP3 H232919 2.356 9.349 0.932 0.0662 -0.5228 0.5340 25449TIP3 OH232920 6.940 3.897 11.059 0.2304 -0.5895 -0.7616 25449TIP3 H132921 6.993 3.955 11.114 -0.1997 -0.5004 -0.4438 25449TIP3 H232922 6.959 3.809 11.091 -0.1412 -0.5256 -0.3714 25450TIP3 OH232923 8.559 8.030 9.491 -0.5291 -0.5820 -0.2697 25450TIP3 H132924 8.639 7.998 9.533 0.5722 1.4536 -0.6947 25450TIP3 H232925 8.527 8.099 9.550 -2.8833 -2.3270 0.6756 25451TIP3 OH232926 8.556 9.619 2.188 0.0934 -0.2592 0.0905 25451TIP3 H132927 8.582 9.528 2.205 0.5297 -0.1501 0.0080 25451TIP3 H232928 8.482 9.611 2.127 -1.3756 -0.6437 1.8193 25452TIP3 OH232929 11.399 7.336 3.775 0.2806 0.2387 0.1789 25452TIP3 H132930 11.385 7.424 3.741 -0.2642 0.5606 1.1956 25452TIP3 H232931 11.372 7.341 3.867 0.7131 -0.8622 0.3834 25453TIP3 OH232932 10.525 10.153 11.264 -0.5986 -0.5691 -0.6563 25453TIP3 H132933 10.546 10.199 11.345 -2.3898 0.7281 -0.8618 25453TIP3 H232934 10.584 10.190 11.199 0.9913 -1.7655 0.0462 25454TIP3 OH232935 10.491 3.721 10.733 0.7380 0.2397 -0.1403 25454TIP3 H132936 10.586 3.730 10.737 1.0717 -1.5721 -2.0818 25454TIP3 H232937 10.466 3.689 10.820 1.7668 1.4920 0.6456 25455TIP3 OH232938 10.156 1.519 3.924 -0.3282 -0.7010 -0.6951 25455TIP3 H132939 10.065 1.545 3.932 0.4986 2.1944 0.4287 25455TIP3 H232940 10.188 1.514 4.014 0.9393 -0.3370 -1.1004 25456TIP3 OH232941 5.631 4.065 11.242 0.0059 -0.5722 -0.3375 25456TIP3 H132942 5.663 4.151 11.214 0.1005 -0.5256 -0.0895 25456TIP3 H232943 5.542 4.060 11.206 -0.3637 0.0349 0.4470 25457TIP3 OH232944 4.213 7.428 9.148 -0.4370 0.5070 -0.1889 25457TIP3 H132945 4.258 7.365 9.091 -2.6119 -1.5190 0.1835 25457TIP3 H232946 4.181 7.376 9.221 -0.2071 2.5566 1.4679 25458TIP3 OH232947 0.180 2.751 2.657 -0.0585 0.3091 0.2083 25458TIP3 H132948 0.172 2.674 2.601 -0.4197 -0.0577 0.7544 25458TIP3 H232949 0.194 2.824 2.596 0.9723 -0.2686 -0.2852 25459TIP3 OH232950 10.983 9.088 2.590 -0.1070 0.0601 -0.3666 25459TIP3 H132951 11.030 9.165 2.622 1.0269 -0.1182 -1.5096 25459TIP3 H232952 10.928 9.061 2.663 2.6419 -0.5949 1.6243 25460TIP3 OH232953 8.425 9.335 5.013 -0.6016 0.0157 0.3823 25460TIP3 H132954 8.419 9.244 4.985 -2.3782 -0.4520 2.0227 25460TIP3 H232955 8.472 9.332 5.096 1.5082 0.9493 -0.6925 25461TIP3 OH232956 2.433 10.722 1.414 0.1864 0.5129 0.6453 25461TIP3 H132957 2.510 10.699 1.362 -1.0879 0.2752 -1.2204 25461TIP3 H232958 2.395 10.638 1.439 1.7757 0.5420 3.7043 25462TIP3 OH232959 0.360 5.549 11.835 0.0069 0.0922 0.3720 25462TIP3 H132960 0.324 5.571 11.750 -0.9036 -0.7532 0.5289 25462TIP3 H232961 0.381 5.455 11.829 0.5493 0.1728 0.8666 25463TIP3 OH232962 9.404 3.373 1.161 -0.0675 0.0562 -0.1547 25463TIP3 H132963 9.497 3.363 1.182 0.0198 1.8289 0.5672 25463TIP3 H232964 9.403 3.423 1.079 -0.4042 -1.0929 -0.8633 25464TIP3 OH232965 10.880 8.212 13.437 0.4032 0.3192 -0.2120 25464TIP3 H132966 10.845 8.171 13.516 0.6598 -0.7223 -0.6308 25464TIP3 H232967 10.879 8.143 13.371 0.9962 0.9366 -0.8846 25465TIP3 OH232968 2.996 5.027 11.649 -0.7072 0.4058 0.1529 25465TIP3 H132969 3.069 5.061 11.597 -0.6575 -2.2048 -1.6482 25465TIP3 H232970 3.033 4.955 11.700 -1.6906 0.1162 0.4861 25466TIP3 OH232971 5.863 5.154 4.018 0.2845 0.6484 -0.4996 25466TIP3 H132972 5.909 5.188 3.942 1.0940 3.3217 1.0678 25466TIP3 H232973 5.789 5.105 3.982 1.0803 1.1296 -2.9623 25467TIP3 OH232974 7.288 10.608 1.048 -0.0528 -0.6451 0.0230 25467TIP3 H132975 7.256 10.536 0.993 -1.0565 -0.3069 0.1382 25467TIP3 H232976 7.263 10.582 1.137 0.7646 -0.7660 0.2265 25468TIP3 OH232977 7.120 9.110 9.990 -0.0601 -0.5977 0.0944 25468TIP3 H132978 7.153 9.154 10.068 1.2426 -2.3028 0.5719 25468TIP3 H232979 7.040 9.157 9.968 0.7731 1.3873 1.0700 25469TIP3 OH232980 5.875 3.496 3.375 0.4043 -0.1278 -0.1023 25469TIP3 H132981 5.910 3.485 3.464 -0.3424 -0.6732 0.1370 25469TIP3 H232982 5.834 3.583 3.377 -1.8330 -1.1309 0.9057 25470TIP3 OH232983 9.217 2.527 3.393 -0.0011 0.2889 0.5735 25470TIP3 H132984 9.280 2.518 3.322 1.1088 -0.4903 1.6126 25470TIP3 H232985 9.142 2.474 3.366 0.8214 -0.8395 0.4290 25471TIP3 OH232986 5.138 11.637 10.440 -0.1817 0.0538 0.2683 25471TIP3 H132987 5.155 11.566 10.378 4.3334 0.4941 0.6550 25471TIP3 H232988 5.139 11.595 10.526 0.5696 0.3136 0.3923 25472TIP3 OH232989 3.159 10.144 13.552 -0.0094 -0.0645 -0.3812 25472TIP3 H132990 3.179 10.230 13.590 -1.7097 -0.3528 1.3124 25472TIP3 H232991 3.148 10.162 13.458 -0.1401 1.5239 -0.0901 25473TIP3 OH232992 8.488 8.274 10.038 0.0602 0.4466 0.7231 25473TIP3 H132993 8.479 8.370 10.038 0.3116 0.4843 -0.2682 25473TIP3 H232994 8.498 8.252 9.945 -0.5157 -0.5924 0.9011 25474TIP3 OH232995 0.292 2.028 2.553 -0.4241 0.1590 -0.3988 25474TIP3 H132996 0.301 1.959 2.620 -1.7570 0.4356 0.0989 25474TIP3 H232997 0.306 1.983 2.470 -3.2223 -1.2214 -0.2510 25475TIP3 OH232998 9.349 2.476 2.279 -0.5956 -0.3238 -0.1603 25475TIP3 H132999 9.358 2.426 2.198 -0.2154 -0.2009 -0.1937 25475TIP3 H233000 9.271 2.530 2.265 0.2903 0.7791 -1.0208 25476TIP3 OH233001 0.186 11.184 3.883 0.2075 0.1215 0.2193 25476TIP3 H133002 0.097 11.164 3.911 0.1801 2.0406 1.6626 25476TIP3 H233003 0.236 11.192 3.965 0.9117 2.4764 -0.3752 25477TIP3 OH233004 9.129 11.047 9.223 -0.3577 -0.1884 0.1060 25477TIP3 H133005 9.151 11.056 9.315 2.7459 -0.1949 -0.5151 25477TIP3 H233006 9.158 11.130 9.184 0.3528 -0.9808 -1.1319 25478TIP3 OH233007 8.565 9.330 9.338 -0.3813 0.1338 0.2967 25478TIP3 H133008 8.624 9.262 9.368 -0.0494 -0.2375 -1.0970 25478TIP3 H233009 8.576 9.331 9.243 -1.6015 0.9991 0.1311 25479TIP3 OH233010 8.192 10.236 1.433 -0.2557 -0.4098 -0.1653 25479TIP3 H133011 8.208 10.179 1.509 -2.1881 -0.7148 0.0592 25479TIP3 H233012 8.279 10.263 1.405 0.5389 -0.1579 2.2703 25480TIP3 OH233013 10.609 2.750 0.182 -0.2563 0.5696 0.3369 25480TIP3 H133014 10.593 2.660 0.155 3.8997 -0.4572 0.6881 25480TIP3 H233015 10.582 2.752 0.274 -0.1418 -0.3907 0.3986 25481TIP3 OH233016 5.704 10.281 11.603 0.3456 0.2821 0.1036 25481TIP3 H133017 5.735 10.199 11.643 -0.4564 0.8305 1.9846 25481TIP3 H233018 5.657 10.253 11.524 1.0393 -0.9697 0.1154 25482TIP3 OH233019 5.193 9.615 3.255 0.0417 -0.1633 -0.1661 25482TIP3 H133020 5.148 9.681 3.202 -1.2955 -0.5240 0.4673 25482TIP3 H233021 5.285 9.621 3.228 -0.2151 1.2584 -0.8363 25483TIP3 OH233022 5.224 0.557 12.875 -0.2898 0.4473 -0.1737 25483TIP3 H133023 5.189 0.500 12.806 -1.8928 -0.0731 1.0167 25483TIP3 H233024 5.151 0.569 12.935 0.8971 1.3921 1.1277 25484TIP3 OH233025 5.818 10.418 1.660 -0.7909 0.4769 -0.0323 25484TIP3 H133026 5.876 10.489 1.632 -0.2986 0.7929 1.7223 25484TIP3 H233027 5.731 10.459 1.665 -0.5280 0.9538 0.8667 25485TIP3 OH233028 3.152 4.689 10.630 0.0612 -0.1505 0.4013 25485TIP3 H133029 3.205 4.670 10.553 1.2429 0.9242 0.9231 25485TIP3 H233030 3.107 4.771 10.609 -0.9844 -0.7561 0.1918 25486TIP3 OH233031 5.862 5.200 8.164 0.0796 0.1288 -0.4806 25486TIP3 H133032 5.952 5.219 8.137 0.3034 0.7045 0.6311 25486TIP3 H233033 5.835 5.276 8.216 -0.7323 -0.4306 -0.0574 25487TIP3 OH233034 4.628 8.988 2.558 -0.0854 0.0505 0.7170 25487TIP3 H133035 4.591 8.901 2.568 0.1197 -0.2046 -0.5754 25487TIP3 H233036 4.553 9.047 2.569 -0.5037 -0.3649 0.2191 25488TIP3 OH233037 2.697 0.976 12.956 -0.0386 0.1090 0.0596 25488TIP3 H133038 2.605 0.984 12.930 -0.0333 1.2138 0.3272 25488TIP3 H233039 2.695 0.969 13.051 0.2466 2.9897 0.3634 25489TIP3 OH233040 9.278 10.724 1.394 -0.0258 0.6491 -0.0387 25489TIP3 H133041 9.245 10.736 1.305 1.1815 0.7425 -0.4904 25489TIP3 H233042 9.262 10.631 1.413 1.2845 0.1858 -1.0438 25490TIP3 OH233043 4.175 3.521 4.145 0.2101 -0.2942 0.3382 25490TIP3 H133044 4.250 3.476 4.106 0.3024 -0.1217 0.3143 25490TIP3 H233045 4.129 3.560 4.070 -0.8157 -1.7460 0.1816 25491TIP3 OH233046 10.732 10.122 9.133 -0.0657 0.0168 -0.2751 25491TIP3 H133047 10.718 10.207 9.172 1.1267 -0.0267 0.2835 25491TIP3 H233048 10.816 10.130 9.086 0.2301 -0.9251 0.0583 25492TIP3 OH233049 2.269 11.076 2.608 -0.5608 0.4659 0.1831 25492TIP3 H133050 2.221 11.098 2.688 0.7408 2.5406 0.4800 25492TIP3 H233051 2.212 11.104 2.537 -0.4163 1.6407 0.5034 25493TIP3 OH233052 10.029 7.204 12.827 1.0982 -0.0402 0.0488 25493TIP3 H133053 10.048 7.208 12.921 0.7133 1.2746 0.0797 25493TIP3 H233054 10.101 7.251 12.785 0.5381 0.6217 -0.1964 25494TIP3 OH233055 0.659 7.412 9.333 0.0128 -0.1285 0.5176 25494TIP3 H133056 0.605 7.483 9.299 -0.2809 0.7384 2.6388 25494TIP3 H233057 0.599 7.339 9.346 -0.3070 0.2458 1.1787 25495TIP3 OH233058 5.600 1.363 11.403 0.1216 0.3219 -0.3891 25495TIP3 H133059 5.537 1.351 11.332 1.0774 -0.8843 -1.0783 25495TIP3 H233060 5.681 1.390 11.359 0.5766 0.0922 0.2910 25496TIP3 OH233061 10.796 0.125 9.574 -0.2231 -0.4819 -1.1119 25496TIP3 H133062 10.738 0.180 9.627 -1.0865 -1.7095 -0.7577 25496TIP3 H233063 10.845 0.074 9.638 1.1735 0.4291 -1.4148 25497TIP3 OH233064 4.607 5.939 13.349 -0.3764 -1.0155 -1.2740 25497TIP3 H133065 4.590 5.942 13.443 1.3339 0.4099 -0.9589 25497TIP3 H233066 4.521 5.946 13.308 -0.9503 2.8673 0.1921 25498TIP3 OH233067 7.978 10.179 12.522 -0.2165 -0.2322 0.2623 25498TIP3 H133068 8.056 10.234 12.511 -1.0953 1.1099 0.4918 25498TIP3 H233069 8.009 10.090 12.508 1.3036 0.3008 0.0876 25499TIP3 OH233070 8.860 1.552 11.113 0.0871 0.6813 -0.2439 25499TIP3 H133071 8.842 1.465 11.079 -0.0278 0.0636 1.3074 25499TIP3 H233072 8.776 1.582 11.149 0.4959 0.6993 0.7503 25500TIP3 OH233073 1.692 11.128 3.212 -0.0925 -0.0241 0.0233 25500TIP3 H133074 1.706 11.180 3.291 1.8537 0.0086 -0.2978 25500TIP3 H233075 1.627 11.063 3.237 1.4124 -0.8382 2.0870 25501TIP3 OH233076 9.244 8.640 0.459 -0.1194 -0.7455 -0.8584 25501TIP3 H133077 9.205 8.553 0.453 0.3292 -0.8759 -2.3722 25501TIP3 H233078 9.309 8.632 0.529 -0.3540 -1.5298 -0.7202 25502TIP3 OH233079 8.186 10.483 3.789 0.1802 0.0688 0.2427 25502TIP3 H133080 8.131 10.405 3.789 -0.7454 0.6519 -1.7790 25502TIP3 H233081 8.145 10.542 3.726 1.1394 2.0047 1.3146 25503TIP3 OH233082 6.938 6.616 10.491 0.0060 -0.4191 -0.8939 25503TIP3 H133083 7.008 6.566 10.533 0.7125 1.4369 0.2678 25503TIP3 H233084 6.859 6.592 10.539 0.0524 -1.4842 -1.3141 25504TIP3 OH233085 8.483 11.325 12.182 -0.6419 -0.1207 0.5578 25504TIP3 H133086 8.524 11.390 12.124 0.3159 -0.6238 0.6530 25504TIP3 H233087 8.494 11.242 12.135 -0.4753 -0.4314 1.1414 25505TIP3 OH233088 5.447 1.257 9.175 0.6453 -0.2736 -0.1305 25505TIP3 H133089 5.406 1.292 9.095 0.2546 0.3932 0.3470 25505TIP3 H233090 5.491 1.333 9.214 1.9506 -0.8776 -0.3834 25506TIP3 OH233091 8.912 2.158 12.245 0.5504 -0.0747 -0.1421 25506TIP3 H133092 8.849 2.129 12.178 0.3345 -0.0395 0.0457 25506TIP3 H233093 8.957 2.232 12.204 -0.0759 0.4017 0.0117 25507TIP3 OH233094 9.206 6.703 3.606 -0.1942 -0.4575 0.9003 25507TIP3 H133095 9.179 6.772 3.666 1.1631 -0.0704 1.0866 25507TIP3 H233096 9.269 6.650 3.656 0.2570 -0.6680 0.1285 25508TIP3 OH233097 7.412 2.341 11.802 -0.0678 -0.0045 -0.4465 25508TIP3 H133098 7.480 2.379 11.746 0.1639 2.1608 1.1594 25508TIP3 H233099 7.365 2.417 11.836 -2.4817 -1.4065 -0.4745 25509TIP3 OH233100 3.579 2.484 -0.021 -0.0346 0.4328 -0.2558 25509TIP3 H133101 3.504 2.426 -0.010 0.6469 -0.6241 -0.9663 25509TIP3 H233102 3.632 2.469 0.057 0.2863 -0.1417 -0.5770 25510TIP3 OH233103 2.703 2.703 12.262 0.0873 -0.3097 -0.0101 25510TIP3 H133104 2.654 2.641 12.316 1.0660 -0.2418 0.9933 25510TIP3 H233105 2.793 2.670 12.262 -0.2531 -1.7535 -3.7592 25511TIP3 OH233106 0.784 1.675 11.446 0.2755 -0.5868 -0.1026 25511TIP3 H133107 0.740 1.715 11.371 -0.4872 -0.3748 0.4473 25511TIP3 H233108 0.716 1.669 11.513 1.0612 -0.3577 0.7264 25512TIP3 OH233109 6.349 10.147 2.979 -0.3803 0.2298 -0.0888 25512TIP3 H133110 6.349 10.075 3.042 1.6703 1.8255 1.8803 25512TIP3 H233111 6.280 10.205 3.010 0.6950 1.0643 0.8212 25513TIP3 OH233112 6.957 6.676 10.211 0.7335 -0.7465 -0.1899 25513TIP3 H133113 6.951 6.585 10.240 -0.2790 -0.2204 1.3750 25513TIP3 H233114 6.968 6.726 10.292 0.3636 0.5964 -0.9416 25514TIP3 OH233115 9.168 2.687 11.340 -0.2475 -0.0123 0.4335 25514TIP3 H133116 9.135 2.772 11.310 0.9718 0.3384 0.0184 25514TIP3 H233117 9.121 2.623 11.288 -0.8037 0.4359 0.3775 25515TIP3 OH233118 7.987 11.026 0.594 0.3009 -0.6754 0.0922 25515TIP3 H133119 7.957 10.936 0.606 0.6564 -0.6166 1.7416 25515TIP3 H233120 7.925 11.064 0.533 -0.6461 -1.6691 0.3968 25516TIP3 OH233121 6.865 11.401 4.361 0.1371 -0.4554 0.2376 25516TIP3 H133122 6.893 11.342 4.431 -1.0502 0.1605 1.2786 25516TIP3 H233123 6.810 11.466 4.405 -0.0956 0.3463 -1.1716 25517TIP3 OH233124 3.559 8.396 9.477 0.6047 -0.3992 0.0051 25517TIP3 H133125 3.588 8.472 9.428 -0.9413 -0.8811 -1.7916 25517TIP3 H233126 3.501 8.431 9.545 1.5168 0.1530 0.5115 25518TIP3 OH233127 0.251 0.507 12.816 -0.6145 0.0109 0.1836 25518TIP3 H133128 0.249 0.473 12.905 0.5978 -0.4183 0.0716 25518TIP3 H233129 0.218 0.596 12.822 -2.1809 -0.5858 0.7745 25519TIP3 OH233130 8.988 2.690 4.079 0.0703 0.3400 0.4227 25519TIP3 H133131 9.057 2.718 4.018 -0.2813 -0.1186 -0.1922 25519TIP3 H233132 8.982 2.762 4.142 1.0719 0.4097 0.4590 25520TIP3 OH233133 7.470 9.726 3.200 -0.4618 0.5069 -0.2188 25520TIP3 H133134 7.440 9.773 3.278 1.0210 -0.5099 1.0232 25520TIP3 H233135 7.392 9.680 3.170 -0.9015 0.3048 1.1273 25521TIP3 OH233136 3.174 10.265 1.772 0.5209 -0.4229 -0.3791 25521TIP3 H133137 3.106 10.230 1.714 -0.9297 2.3048 -0.4778 25521TIP3 H233138 3.153 10.358 1.780 2.3477 -0.1331 2.2674 25522TIP3 OH233139 10.847 3.304 3.348 0.1070 -0.2392 -0.3640 25522TIP3 H133140 10.897 3.380 3.318 -1.9673 0.9029 -1.1038 25522TIP3 H233141 10.854 3.240 3.277 1.7359 -0.7325 0.1981 25523TIP3 OH233142 10.898 1.783 0.763 -0.2142 0.0662 -0.0982 25523TIP3 H133143 10.863 1.870 0.746 1.9411 1.1579 0.7308 25523TIP3 H233144 10.910 1.744 0.676 -0.2931 0.9636 -0.5204 25524TIP3 OH233145 9.351 5.334 12.859 0.4699 0.4819 -0.3988 25524TIP3 H133146 9.275 5.368 12.906 -0.1977 -0.2565 -0.9138 25524TIP3 H233147 9.326 5.245 12.833 2.6592 -0.9738 2.0527 25525TIP3 OH233148 6.279 7.161 9.546 0.0277 0.3020 0.0209 25525TIP3 H133149 6.247 7.229 9.605 0.3117 1.4041 -1.0506 25525TIP3 H233150 6.205 7.143 9.487 0.4811 0.8817 -0.7368 25526TIP3 OH233151 7.006 10.903 2.119 -0.3719 -0.1968 -0.0263 25526TIP3 H133152 7.061 10.837 2.163 1.6035 0.4369 -1.3862 25526TIP3 H233153 6.985 10.864 2.035 2.2901 1.4434 -1.5936 25527TIP3 OH233154 10.999 9.590 9.103 0.2784 0.0282 0.1184 25527TIP3 H133155 11.034 9.666 9.055 2.3116 -0.3001 0.9591 25527TIP3 H233156 11.008 9.518 9.041 0.2928 0.1013 0.0335 25528TIP3 OH233157 5.029 1.728 2.796 0.3762 -0.6497 0.1425 25528TIP3 H133158 5.080 1.709 2.874 -0.0693 -0.0626 0.5928 25528TIP3 H233159 4.939 1.706 2.821 -0.0418 1.2036 0.4313 25529TIP3 OH233160 3.004 11.065 1.533 -0.0651 0.2910 -0.1491 25529TIP3 H133161 3.023 11.009 1.458 -0.5378 0.7413 -0.6143 25529TIP3 H233162 3.005 11.154 1.497 -1.2938 0.4482 0.1581 25530TIP3 OH233163 2.458 2.348 10.065 0.4761 -0.0913 0.2715 25530TIP3 H133164 2.452 2.310 10.152 -0.0105 0.9397 0.6994 25530TIP3 H233165 2.390 2.304 10.014 0.7799 -0.7109 0.3996 25531TIP3 OH233166 9.778 4.114 13.545 0.8143 -0.1657 0.5061 25531TIP3 H133167 9.719 4.179 13.507 1.1134 0.1221 0.5367 25531TIP3 H233168 9.745 4.102 13.635 -0.1260 -1.1290 0.0615 25532TIP3 OH233169 10.190 9.926 13.394 -0.8301 0.8386 -0.1144 25532TIP3 H133170 10.167 9.988 13.463 -2.1831 1.3528 -0.9833 25532TIP3 H233171 10.181 9.976 13.312 -0.1995 -0.0164 -0.7244 25533TIP3 OH233172 8.001 3.490 2.129 -0.3846 -0.7191 0.8370 25533TIP3 H133173 8.067 3.550 2.097 -0.2028 -1.1434 0.4034 25533TIP3 H233174 7.952 3.540 2.194 -0.0597 -0.1968 0.6820 25534TIP3 OH233175 10.709 3.008 0.096 0.1280 -0.7440 0.3999 25534TIP3 H133176 10.776 3.022 0.164 -0.7890 1.2804 0.9759 25534TIP3 H233177 10.672 2.922 0.117 3.0479 -2.3684 -0.4708 25535TIP3 OH233178 3.432 2.729 0.721 -0.5374 -0.3754 -0.3694 25535TIP3 H133179 3.369 2.796 0.745 -0.5956 -0.7019 0.4249 25535TIP3 H233180 3.401 2.650 0.764 0.8096 -0.3746 0.6791 25536TIP3 OH233181 9.667 2.650 11.742 -0.2518 0.3007 -0.6151 25536TIP3 H133182 9.662 2.696 11.658 -0.6959 1.0128 -0.2110 25536TIP3 H233183 9.655 2.719 11.807 -0.2980 -0.3031 0.0226 25537TIP3 OH233184 4.191 1.139 2.580 -0.2389 0.2954 -0.2427 25537TIP3 H133185 4.132 1.184 2.640 -0.9866 0.0707 -0.7993 25537TIP3 H233186 4.191 1.048 2.610 -1.9998 -0.2140 -1.5873 25538TIP3 OH233187 6.887 2.923 12.907 -0.2658 0.0119 0.2846 25538TIP3 H133188 6.920 2.840 12.940 -0.1639 0.7069 2.0438 25538TIP3 H233189 6.806 2.938 12.955 -0.2964 0.9228 -0.0182 25539TIP3 OH233190 4.272 4.961 2.506 0.1672 0.2427 -0.0136 25539TIP3 H133191 4.354 4.935 2.465 0.0974 0.3927 -0.2488 25539TIP3 H233192 4.208 4.899 2.472 0.1497 0.2340 0.0351 25540TIP3 OH233193 11.347 5.377 10.801 -0.0489 -0.5676 0.2882 25540TIP3 H133194 11.434 5.362 10.838 -0.8283 -1.6685 1.7554 25540TIP3 H233195 11.317 5.458 10.841 -1.2682 -2.2153 2.9956 25541TIP3 OH233196 9.608 5.201 8.699 0.1545 -0.0491 0.3877 25541TIP3 H133197 9.628 5.179 8.608 -1.6975 -2.3040 0.4159 25541TIP3 H233198 9.589 5.116 8.740 -2.9268 1.1795 1.8239 25542TIP3 OH233199 6.481 7.601 1.391 -0.1599 0.1114 0.5233 25542TIP3 H133200 6.514 7.676 1.441 -2.2819 0.8592 0.8774 25542TIP3 H233201 6.432 7.549 1.456 0.3944 -1.0495 0.0492 25543TIP3 OH233202 10.720 6.763 12.045 0.1531 -0.1194 -0.7629 25543TIP3 H133203 10.674 6.709 11.981 1.1639 -1.2855 -0.5619 25543TIP3 H233204 10.673 6.749 12.127 0.0507 -0.2407 -0.8419 25544TIP3 OH233205 2.657 5.565 11.885 -0.0717 0.1227 -0.8867 25544TIP3 H133206 2.641 5.660 11.888 0.1400 0.1363 0.8442 25544TIP3 H233207 2.581 5.530 11.837 -1.5415 0.9435 0.7024 25545TIP3 OH233208 7.534 5.724 11.113 -0.0994 -0.2058 0.3067 25545TIP3 H133209 7.542 5.693 11.203 0.2939 0.0565 0.3639 25545TIP3 H233210 7.624 5.728 11.081 -0.3062 -1.5070 -0.5153 25546TIP3 OH233211 7.028 7.102 10.300 0.1180 0.1585 -0.0124 25546TIP3 H133212 7.037 7.011 10.327 0.3012 -0.3900 -1.7944 25546TIP3 H233213 6.976 7.099 10.219 0.6431 1.5576 -0.4421 25547TIP3 OH233214 6.828 3.747 11.937 0.3976 0.1497 0.0412 25547TIP3 H133215 6.756 3.736 11.999 -0.2114 -0.1199 -0.6998 25547TIP3 H233216 6.818 3.675 11.875 0.7793 0.6067 -0.5677 25548TIP3 OH233217 2.662 7.189 4.625 -0.5507 0.0369 0.0845 25548TIP3 H133218 2.691 7.146 4.545 -2.7530 -0.5310 -0.4575 25548TIP3 H233219 2.637 7.277 4.597 -2.1828 -0.4470 -0.0760 25549TIP3 OH233220 3.226 10.087 1.015 -0.7671 -0.0033 0.3380 25549TIP3 H133221 3.300 10.047 0.970 0.2385 2.1835 -0.0991 25549TIP3 H233222 3.151 10.032 0.993 0.0935 -0.2737 -2.1390 25550TIP3 OH233223 8.653 4.388 8.905 -0.0916 -0.3704 -0.0410 25550TIP3 H133224 8.656 4.382 9.000 -0.7595 1.2073 0.1082 25550TIP3 H233225 8.707 4.464 8.884 0.5625 -1.0761 -0.9855 25551TIP3 OH233226 3.548 8.263 3.453 -0.2622 -0.2633 0.2975 25551TIP3 H133227 3.542 8.249 3.548 -1.1102 0.5387 0.3724 25551TIP3 H233228 3.632 8.308 3.441 -0.3932 0.1040 0.7317 25552TIP3 OH233229 11.012 4.419 11.758 -0.2125 -0.1175 -0.0125 25552TIP3 H133230 11.101 4.441 11.733 -0.3904 -0.3908 -0.9406 25552TIP3 H233231 10.982 4.492 11.811 0.5571 -0.0142 0.2799 25553TIP3 OH233232 3.770 10.559 11.870 -0.3198 0.0149 0.0503 25553TIP3 H133233 3.766 10.486 11.808 0.4615 0.3726 -0.4252 25553TIP3 H233234 3.686 10.604 11.859 -0.5693 -0.4683 -0.0680 25554TIP3 OH233235 10.696 7.373 9.756 -0.7787 0.0795 -0.3461 25554TIP3 H133236 10.778 7.327 9.778 -0.2581 0.9293 -0.4764 25554TIP3 H233237 10.632 7.336 9.816 -0.4912 -1.1827 -0.7848 25555TIP3 OH233238 5.484 4.521 11.133 0.0929 0.8607 0.2608 25555TIP3 H133239 5.414 4.468 11.094 0.3317 0.3419 0.5319 25555TIP3 H233240 5.498 4.592 11.070 0.9049 -0.3089 -0.9024 25556TIP3 OH233241 6.163 8.729 3.425 -0.2701 -0.1826 -0.5093 25556TIP3 H133242 6.078 8.759 3.391 -1.8304 -1.2528 2.0745 25556TIP3 H233243 6.200 8.806 3.467 -1.0530 -0.1630 0.2022 25557TIP3 OH233244 7.099 5.683 1.522 -0.1397 0.3884 -0.0650 25557TIP3 H133245 7.031 5.616 1.529 1.0354 -0.8778 -0.3858 25557TIP3 H233246 7.168 5.642 1.470 0.7073 1.7875 -0.0956 25558TIP3 OH233247 8.436 1.607 4.914 0.6323 0.0452 0.2350 25558TIP3 H133248 8.502 1.538 4.921 0.6411 0.1927 4.4780 25558TIP3 H233249 8.357 1.562 4.886 1.4019 -1.0489 -0.2446 25559TIP3 OH233250 1.330 8.648 13.315 -1.1460 0.0023 0.1964 25559TIP3 H133251 1.388 8.709 13.359 -0.4941 -0.6924 0.3333 25559TIP3 H233252 1.264 8.626 13.381 0.6747 -2.2046 1.4523 25560TIP3 OH233253 8.467 5.587 3.862 0.1753 0.3065 -0.1916 25560TIP3 H133254 8.405 5.640 3.913 1.5225 0.3544 1.4704 25560TIP3 H233255 8.517 5.650 3.811 0.7064 0.5318 0.5852 25561TIP3 OH233256 10.025 8.507 11.655 -0.6838 -0.2950 -0.1125 25561TIP3 H133257 9.962 8.489 11.586 0.6708 -0.3593 -1.3754 25561TIP3 H233258 10.094 8.443 11.642 0.0996 0.3687 0.6569 25562TIP3 OH233259 3.134 4.013 13.209 0.4615 -0.9345 -0.4202 25562TIP3 H133260 3.154 4.059 13.291 0.2244 -0.4616 -0.6261 25562TIP3 H233261 3.171 3.926 13.221 -2.8399 -2.2407 1.7410 25563TIP3 OH233262 7.499 2.340 11.118 -0.1271 -0.0321 -0.6493 25563TIP3 H133263 7.544 2.307 11.040 -2.6881 -1.7428 -1.5308 25563TIP3 H233264 7.489 2.434 11.103 0.0863 -0.2166 -2.0124 25564TIP3 OH233265 8.934 8.675 4.097 0.0788 0.0269 0.2993 25564TIP3 H133266 8.879 8.635 4.030 -2.4992 1.8009 1.2147 25564TIP3 H233267 8.980 8.601 4.138 -2.4706 -1.7326 0.1890 25565TIP3 OH233268 5.210 6.574 2.742 0.0349 0.3445 -0.1506 25565TIP3 H133269 5.122 6.562 2.706 0.4923 -0.3638 -1.0793 25565TIP3 H233270 5.248 6.486 2.741 1.0749 0.7862 -0.6435 25566TIP3 OH233271 10.512 11.064 11.729 0.3472 -0.5110 0.5468 25566TIP3 H133272 10.572 11.004 11.773 0.6853 -0.4219 0.2088 25566TIP3 H233273 10.569 11.129 11.689 0.0326 -0.5290 0.0667 25567TIP3 OH233274 1.725 6.624 10.736 -0.4228 -0.4061 0.0190 25567TIP3 H133275 1.736 6.535 10.703 -0.4523 -0.4828 0.2146 25567TIP3 H233276 1.791 6.633 10.804 0.2303 0.0534 -0.6586 25568TIP3 OH233277 7.862 4.929 3.328 0.0605 -0.1436 -0.5432 25568TIP3 H133278 7.880 4.864 3.396 -1.3459 0.6567 0.6533 25568TIP3 H233279 7.771 4.912 3.303 0.1610 0.4084 -1.2926 25569TIP3 OH233280 1.545 9.921 13.191 0.0875 -0.1146 0.9181 25569TIP3 H133281 1.515 9.864 13.120 -1.3034 -0.8689 2.0752 25569TIP3 H233282 1.593 9.863 13.250 -0.1107 0.1912 1.3837 25570TIP3 OH233283 11.336 8.498 13.115 -0.1790 -0.1593 0.1301 25570TIP3 H133284 11.369 8.467 13.200 -3.0944 0.0879 1.4909 25570TIP3 H233285 11.323 8.592 13.128 -0.0524 -0.0016 -0.8292 25571TIP3 OH233286 5.599 1.623 11.244 0.4571 -0.1121 0.4167 25571TIP3 H133287 5.677 1.676 11.259 -0.0465 0.7549 -0.0048 25571TIP3 H233288 5.632 1.545 11.198 1.1274 0.0314 0.6396 25572TIP3 OH233289 8.840 5.349 1.792 0.3136 0.9628 -0.2803 25572TIP3 H133290 8.846 5.375 1.700 1.8724 -1.7881 -1.0378 25572TIP3 H233291 8.924 5.374 1.830 0.9323 -0.7830 -0.4488 25573TIP3 OH233292 6.234 3.419 3.767 -0.4589 -0.5429 -0.5030 25573TIP3 H133293 6.187 3.336 3.774 1.1013 -1.4405 -0.2171 25573TIP3 H233294 6.280 3.427 3.851 1.3997 -0.6741 -1.4625 25574TIP3 OH233295 0.755 1.619 10.600 -0.0654 -0.1779 0.4977 25574TIP3 H133296 0.777 1.531 10.630 0.8636 -0.4385 -0.8617 25574TIP3 H233297 0.685 1.606 10.535 2.4660 -0.3899 -2.4369 25575TIP3 OH233298 5.005 1.856 2.092 -0.3998 -0.1590 -0.4236 25575TIP3 H133299 5.047 1.826 2.011 1.0732 0.0185 0.2491 25575TIP3 H233300 5.054 1.934 2.118 -0.3405 -0.6563 1.0583 25576TIP3 OH233301 5.531 1.708 13.473 0.0138 -0.1050 0.1868 25576TIP3 H133302 5.567 1.627 13.510 2.1861 0.1136 -1.2512 25576TIP3 H233303 5.566 1.778 13.529 1.3386 0.0533 -0.7776 25577TIP3 OH233304 3.918 10.535 0.324 -0.1255 -0.2518 0.8142 25577TIP3 H133305 3.904 10.601 0.392 -0.4012 -1.6479 2.1695 25577TIP3 H233306 3.906 10.582 0.242 0.9016 1.6552 1.6993 25578TIP3 OH233307 7.434 7.920 4.097 -0.5713 -0.5957 0.0340 25578TIP3 H133308 7.351 7.884 4.064 -1.0811 -0.0287 0.6773 25578TIP3 H233309 7.411 7.961 4.180 -0.1599 1.8702 -0.9993 25579TIP3 OH233310 5.412 3.356 1.040 -0.1896 0.1027 0.4264 25579TIP3 H133311 5.374 3.374 0.955 2.0227 0.0417 -0.6606 25579TIP3 H233312 5.416 3.442 1.083 0.0935 0.4026 -0.1849 25580TIP3 OH233313 4.882 8.824 12.644 -0.6134 -0.5558 -0.5141 25580TIP3 H133314 4.798 8.864 12.623 -0.3505 -0.2424 -0.9817 25580TIP3 H233315 4.869 8.785 12.730 -1.2243 -0.4714 -0.5631 25581TIP3 OH233316 10.415 5.032 9.650 0.0216 -0.1674 -0.5769 25581TIP3 H133317 10.437 4.939 9.648 -0.3511 -0.2695 -0.0386 25581TIP3 H233318 10.327 5.035 9.686 1.0121 0.5648 1.9764 25582TIP3 OH233319 1.404 1.464 0.036 -0.6596 -0.4433 0.1152 25582TIP3 H133320 1.348 1.517 -0.021 0.9485 0.6008 -0.5378 25582TIP3 H233321 1.342 1.412 0.088 -2.3940 2.7636 1.5269 25583TIP3 OH233322 0.751 2.034 9.927 0.3091 0.0458 -0.0025 25583TIP3 H133323 0.668 2.083 9.926 0.8378 0.9791 -0.0135 25583TIP3 H233324 0.756 1.999 10.016 0.4406 0.9609 0.3650 25584TIP3 OH233325 11.209 10.196 9.627 -0.0533 0.0306 -0.4533 25584TIP3 H133326 11.189 10.122 9.684 1.1437 -0.1553 -0.2458 25584TIP3 H233327 11.292 10.229 9.660 1.0788 -0.5643 -2.5337 25585TIP3 OH233328 0.361 8.888 13.610 -0.1435 -0.0725 -0.2186 25585TIP3 H133329 0.354 8.873 13.516 0.0713 1.2416 -0.4561 25585TIP3 H233330 0.425 8.958 13.619 -0.6009 0.2330 0.8690 25586TIP3 OH233331 4.040 2.732 13.410 0.5107 0.5847 0.0968 25586TIP3 H133332 3.947 2.737 13.432 -0.0902 0.5731 -2.1815 25586TIP3 H233333 4.045 2.765 13.321 2.4918 -0.8600 -0.3957 25587TIP3 OH233334 1.240 7.023 9.761 -0.1462 -0.6276 0.2903 25587TIP3 H133335 1.251 7.006 9.667 0.4676 -0.7673 0.3857 25587TIP3 H233336 1.293 6.956 9.804 1.4305 0.7945 0.6834 25588TIP3 OH233337 4.308 2.195 1.397 0.1824 0.3422 -0.2502 25588TIP3 H133338 4.286 2.196 1.304 -1.2329 -1.4102 0.0266 25588TIP3 H233339 4.391 2.244 1.402 -0.9164 2.5918 -2.0554 25589TIP3 OH233340 2.545 11.475 12.215 0.3646 0.2960 -0.6212 25589TIP3 H133341 2.557 11.383 12.192 -0.2911 0.6226 -2.4419 25589TIP3 H233342 2.453 11.482 12.238 -0.2304 0.8933 -2.8753 25590TIP3 OH233343 11.195 2.489 1.415 -0.1355 0.0075 -0.1118 25590TIP3 H133344 11.260 2.485 1.485 -1.1863 0.1989 0.8995 25590TIP3 H233345 11.206 2.576 1.377 -0.4274 0.3955 0.6788 25591TIP3 OH233346 7.699 0.598 0.854 -0.0447 -0.5955 0.6183 25591TIP3 H133347 7.771 0.637 0.804 1.0541 -0.6074 2.1256 25591TIP3 H233348 7.621 0.615 0.801 1.0279 -0.4229 -0.9726 25592TIP3 OH233349 2.323 7.604 1.064 0.2490 0.3538 -0.2758 25592TIP3 H133350 2.388 7.628 0.998 -1.7427 1.4127 -1.9713 25592TIP3 H233351 2.310 7.509 1.051 1.7821 0.0184 0.4462 25593TIP3 OH233352 7.007 10.104 2.719 0.0468 0.4630 0.2485 25593TIP3 H133353 7.019 10.113 2.625 -0.0620 3.4193 0.4398 25593TIP3 H233354 6.930 10.156 2.739 0.9914 1.2214 2.1625 25594TIP3 OH233355 3.639 7.546 3.928 -0.0442 0.1818 -0.2469 25594TIP3 H133356 3.613 7.609 3.861 -1.2780 -2.0618 -2.0229 25594TIP3 H233357 3.677 7.473 3.879 0.7130 -0.7768 1.6594 25595TIP3 OH233358 1.847 8.923 11.306 -0.0763 -0.0512 0.3563 25595TIP3 H133359 1.889 8.913 11.391 -1.4457 -1.1449 0.9428 25595TIP3 H233360 1.758 8.891 11.319 -0.8808 1.4618 -1.0326 25596TIP3 OH233361 6.694 7.210 9.676 -1.0110 0.2261 0.3295 25596TIP3 H133362 6.641 7.287 9.692 -1.7056 -0.1325 -0.1731 25596TIP3 H233363 6.632 7.137 9.680 -0.8811 -0.0761 -1.7826 25597TIP3 OH233364 2.599 1.441 1.720 0.2116 -0.1607 -0.0157 25597TIP3 H133365 2.530 1.464 1.657 -1.8178 -2.0259 1.3501 25597TIP3 H233366 2.587 1.503 1.792 0.7408 0.2529 -0.2817 25598TIP3 OH233367 8.879 2.218 11.916 -0.3230 -0.3635 -0.1526 25598TIP3 H133368 8.792 2.180 11.929 -0.8527 0.3193 -1.4688 25598TIP3 H233369 8.862 2.311 11.898 0.6001 -0.3773 -1.1904 25599TIP3 OH233370 6.763 2.416 2.119 -0.3314 -0.1065 -0.1132 25599TIP3 H133371 6.813 2.336 2.100 0.1358 -0.3405 1.8947 25599TIP3 H233372 6.829 2.478 2.152 -0.5941 1.3398 -2.1407 25600TIP3 OH233373 6.169 9.401 12.978 0.1282 -0.6025 -0.2099 25600TIP3 H133374 6.252 9.410 12.932 0.2709 0.9061 0.2810 25600TIP3 H233375 6.107 9.453 12.927 0.4805 1.8094 1.6603 25601TIP3 OH233376 10.677 8.872 2.917 0.0615 0.0999 0.2801 25601TIP3 H133377 10.763 8.871 2.958 0.8728 -2.9064 -1.2054 25601TIP3 H233378 10.618 8.841 2.985 0.9796 -2.3287 0.0570 25602TIP3 OH233379 11.506 7.135 2.620 0.6439 -0.2163 -0.2323 25602TIP3 H133380 11.581 7.089 2.581 1.1125 1.0668 -0.8883 25602TIP3 H233381 11.466 7.181 2.546 1.1839 1.7897 0.6705 25603TIP3 OH233382 0.684 2.967 0.152 -0.6119 0.0707 0.0346 25603TIP3 H133383 0.614 2.983 0.216 -0.5472 -1.3429 0.4895 25603TIP3 H233384 0.760 2.942 0.205 -0.3032 -0.2363 -0.5437 25604TIP3 OH233385 3.007 2.652 2.736 0.1714 0.3698 0.1365 25604TIP3 H133386 2.958 2.605 2.669 2.7345 0.0097 -1.6286 25604TIP3 H233387 2.989 2.745 2.718 -0.4016 0.2352 -0.0080 25605TIP3 OH233388 9.201 10.134 12.663 -0.1928 -0.1626 -0.1406 25605TIP3 H133389 9.112 10.099 12.657 -0.5454 0.5936 0.5588 25605TIP3 H233390 9.189 10.229 12.666 0.6052 -0.0777 0.5494 25606TIP3 OH233391 3.671 4.966 9.947 0.1312 0.2823 0.6689 25606TIP3 H133392 3.713 4.899 9.892 0.9634 2.6228 -1.7284 25606TIP3 H233393 3.586 4.981 9.906 -1.5422 -1.5063 3.1384 25607TIP3 OH233394 2.136 10.238 4.556 -0.1870 0.0749 0.5060 25607TIP3 H133395 2.082 10.283 4.491 -0.1699 -1.7856 -0.8737 25607TIP3 H233396 2.206 10.197 4.506 0.2978 -0.7485 1.7851 25608TIP3 OH233397 8.291 2.469 0.124 0.2418 0.6674 0.0974 25608TIP3 H133398 8.259 2.401 0.064 0.5076 0.6109 0.0176 25608TIP3 H233399 8.224 2.474 0.192 -0.1962 0.9253 -0.3477 25609TIP3 OH233400 0.358 6.881 13.207 0.2009 0.1611 0.1052 25609TIP3 H133401 0.321 6.907 13.292 -1.9691 -0.3388 -0.6236 25609TIP3 H233402 0.365 6.963 13.158 1.8200 0.5068 0.8504 25610TIP3 OH233403 2.685 3.791 0.888 0.0731 -0.0974 -0.1334 25610TIP3 H133404 2.655 3.719 0.833 1.5380 -0.2321 -0.7827 25610TIP3 H233405 2.767 3.819 0.849 -0.2415 1.6513 0.3750 25611TIP3 OH233406 6.365 2.117 12.387 0.4644 -0.8944 0.1942 25611TIP3 H133407 6.334 2.155 12.470 0.4216 -0.9556 0.2062 25611TIP3 H233408 6.406 2.190 12.341 -1.9591 -0.1493 -0.9746 25612TIP3 OH233409 2.838 11.459 8.788 0.0138 -0.0299 0.2448 25612TIP3 H133410 2.931 11.472 8.805 -0.2500 2.0425 0.3673 25612TIP3 H233411 2.830 11.462 8.693 -0.0828 1.2966 0.2766 25613TIP3 OH233412 2.800 2.177 12.358 -0.4977 -1.1784 -0.1261 25613TIP3 H133413 2.813 2.228 12.278 1.2347 0.4340 1.1003 25613TIP3 H233414 2.849 2.096 12.343 1.0557 -0.2651 -0.1966 25614TIP3 OH233415 5.237 5.945 2.598 -0.4187 -0.0011 -0.2779 25614TIP3 H133416 5.172 5.875 2.603 0.1248 -0.5103 -0.3183 25614TIP3 H233417 5.186 6.022 2.570 -1.7750 0.6271 3.3725 25615TIP3 OH233418 9.052 2.522 10.402 -0.2507 -0.3341 0.4138 25615TIP3 H133419 8.988 2.587 10.373 -1.5892 -0.2539 3.2702 25615TIP3 H233420 9.031 2.444 10.352 -0.1404 0.7056 -1.3496 25616TIP3 OH233421 5.302 0.517 2.029 0.6934 -0.4238 -0.6632 25616TIP3 H133422 5.371 0.451 2.023 -1.3386 -2.7694 0.4995 25616TIP3 H233423 5.236 0.489 1.965 -0.2608 0.4054 -0.0779 25617TIP3 OH233424 3.886 5.052 1.351 -0.2306 0.1024 -0.0603 25617TIP3 H133425 3.858 5.055 1.443 1.5188 3.9326 0.5358 25617TIP3 H233426 3.971 5.009 1.353 0.0806 0.7209 0.2396 25618TIP3 OH233427 0.611 10.680 5.137 0.1819 -0.1292 0.5529 25618TIP3 H133428 0.535 10.640 5.095 -0.1714 1.7301 -0.7275 25618TIP3 H233429 0.581 10.768 5.161 1.6934 0.3663 0.7410 25619TIP3 OH233430 10.751 0.769 0.945 -0.5530 -0.1295 0.3606 25619TIP3 H133431 10.782 0.778 0.854 1.2919 0.6948 1.0215 25619TIP3 H233432 10.831 0.769 0.997 -1.5745 -0.8834 1.9895 25620TIP3 OH233433 8.674 7.072 0.752 0.8050 0.6307 0.1234 25620TIP3 H133434 8.741 7.027 0.804 0.8514 1.0739 0.4541 25620TIP3 H233435 8.610 7.102 0.816 -0.0366 -0.3325 -0.2564 25621TIP3 OH233436 10.963 1.064 3.868 0.5875 0.3407 0.4100 25621TIP3 H133437 11.047 1.022 3.885 1.1512 1.0532 -0.5486 25621TIP3 H233438 10.969 1.150 3.910 1.1472 1.2139 -1.3347 25622TIP3 OH233439 5.260 2.915 3.098 -0.6875 0.1015 0.1308 25622TIP3 H133440 5.252 2.833 3.147 -2.2818 1.0490 1.5810 25622TIP3 H233441 5.353 2.923 3.080 -0.0976 -0.5882 2.5433 25623TIP3 OH233442 5.501 2.449 1.025 -0.3031 0.5586 -0.1173 25623TIP3 H133443 5.465 2.537 1.020 0.1508 0.7210 -0.6326 25623TIP3 H233444 5.497 2.427 1.118 1.6111 1.9901 0.3749 25624TIP3 OH233445 0.484 5.865 11.415 -0.1961 0.0481 0.0606 25624TIP3 H133446 0.426 5.935 11.444 -1.5787 -1.1271 0.2271 25624TIP3 H233447 0.483 5.870 11.320 0.5880 0.9083 0.0740 25625TIP3 OH233448 1.273 1.544 2.231 0.1975 -0.0850 -0.4627 25625TIP3 H133449 1.221 1.465 2.220 -0.6444 0.3144 0.4908 25625TIP3 H233450 1.227 1.594 2.298 0.5357 1.3621 -1.2541 25626TIP3 OH233451 1.343 0.165 12.371 -0.3103 0.2259 -0.0876 25626TIP3 H133452 1.314 0.202 12.455 1.2322 -0.3301 0.7427 25626TIP3 H233453 1.263 0.141 12.326 -1.1813 0.4182 1.2964 25627TIP3 OH233454 4.343 1.516 12.937 0.7620 -0.3338 0.1428 25627TIP3 H133455 4.340 1.465 13.018 -0.6554 -2.4872 -1.1458 25627TIP3 H233456 4.426 1.492 12.897 0.3497 -1.2800 -0.1878 25628TIP3 OH233457 11.315 11.370 11.321 0.2233 -0.1288 -0.6397 25628TIP3 H133458 11.254 11.388 11.249 0.4277 1.6149 -0.4084 25628TIP3 H233459 11.263 11.320 11.384 -0.4577 -0.1812 -1.2315 25629TIP3 OH233460 9.932 3.094 3.366 0.1618 -0.2600 0.1578 25629TIP3 H133461 9.899 3.139 3.288 0.3051 0.3839 0.4670 25629TIP3 H233462 9.911 3.152 3.439 -0.0010 -0.8722 0.6147 25630TIP3 OH233463 4.673 2.489 0.187 0.3654 0.1233 0.3250 25630TIP3 H133464 4.749 2.434 0.208 -0.3114 -0.7966 0.4498 25630TIP3 H233465 4.704 2.578 0.198 1.5438 -0.2258 -0.0246 25631TIP3 OH233466 9.982 7.329 9.875 0.2504 0.3309 0.1364 25631TIP3 H133467 10.000 7.344 9.968 -0.4472 2.1027 0.0178 25631TIP3 H233468 10.020 7.406 9.831 -0.7657 0.2710 -0.8773 25632TIP3 OH233469 3.851 5.135 4.636 0.0231 0.1619 -0.3448 25632TIP3 H133470 3.834 5.190 4.559 -3.3698 0.7315 0.6417 25632TIP3 H233471 3.765 5.125 4.678 1.2401 -2.4448 1.8654 25633TIP3 OH233472 3.674 10.122 0.222 0.2752 0.1285 0.2284 25633TIP3 H133473 3.660 10.193 0.285 1.2515 2.6094 -2.1381 25633TIP3 H233474 3.754 10.146 0.177 -0.4228 -1.4633 -2.0138 25634TIP3 OH233475 7.667 9.798 3.021 0.4241 0.0863 0.0235 25634TIP3 H133476 7.687 9.715 2.979 0.2425 0.0698 -0.0327 25634TIP3 H233477 7.592 9.779 3.077 1.6494 -0.2647 1.5886 25635TIP3 OH233478 2.869 10.556 5.108 -0.1869 0.3201 0.0529 25635TIP3 H133479 2.843 10.614 5.179 -0.3173 1.2262 -0.7182 25635TIP3 H233480 2.838 10.600 5.028 -1.9351 -1.6679 -0.4576 25636TIP3 OH233481 10.096 0.455 3.770 0.0393 0.2579 -0.2266 25636TIP3 H133482 10.133 0.468 3.858 -0.0265 1.3680 -0.3400 25636TIP3 H233483 10.008 0.494 3.776 -0.2214 -0.2726 -0.5972 25637TIP3 OH233484 0.139 1.475 0.144 0.0131 0.2065 -0.2300 25637TIP3 H133485 0.217 1.519 0.178 -0.0205 0.6203 -0.6853 25637TIP3 H233486 0.073 1.486 0.213 0.4227 -0.3506 0.2604 25638TIP3 OH233487 0.357 4.027 11.978 0.4046 0.2246 -0.4427 25638TIP3 H133488 0.306 3.956 11.938 -1.2875 1.3978 -0.4915 25638TIP3 H233489 0.407 4.063 11.905 0.7347 -0.4542 -0.5629 25639TIP3 OH233490 2.263 4.166 9.843 0.0906 0.5931 -0.0712 25639TIP3 H133491 2.217 4.083 9.831 0.5373 0.1617 1.0638 25639TIP3 H233492 2.212 4.229 9.792 -1.2224 -0.0496 0.3775 25640TIP3 OH233493 1.368 7.021 2.060 -1.0114 0.5110 -0.0010 25640TIP3 H133494 1.342 7.055 2.146 -0.2173 0.0054 0.4554 25640TIP3 H233495 1.441 7.077 2.034 0.4355 -0.8873 0.8454 25641TIP3 OH233496 8.595 3.509 2.384 0.4395 0.0199 -0.3859 25641TIP3 H133497 8.543 3.588 2.375 -1.4665 -1.1513 -0.3042 25641TIP3 H233498 8.615 3.503 2.478 -1.1594 -0.6162 -0.0662 25642TIP3 OH233499 0.248 8.371 0.491 -0.1514 -0.1682 0.0257 25642TIP3 H133500 0.161 8.334 0.507 -0.5357 0.0811 -1.3638 25642TIP3 H233501 0.239 8.463 0.512 -0.4934 0.0390 -0.9593 25643TIP3 OH233502 9.806 1.066 2.464 -0.6155 -0.1840 -0.4732 25643TIP3 H133503 9.843 1.088 2.378 -2.1309 1.8452 -0.6747 25643TIP3 H233504 9.764 0.981 2.451 1.6014 -1.2933 -0.9193 25644TIP3 OH233505 11.443 8.131 11.818 0.8135 0.3774 0.3370 25644TIP3 H133506 11.444 8.132 11.723 0.3221 0.6765 0.3329 25644TIP3 H233507 11.392 8.053 11.841 -1.3083 1.6930 0.3252 25645TIP3 OH233508 3.219 4.566 12.756 -0.3328 -0.0298 -0.0399 25645TIP3 H133509 3.258 4.583 12.842 0.1093 -0.8368 -0.0680 25645TIP3 H233510 3.277 4.502 12.716 0.0180 1.0385 -1.3436 25646TIP3 OH233511 9.670 3.679 1.246 -0.3804 -0.2488 -0.3951 25646TIP3 H133512 9.590 3.668 1.298 1.4844 -2.9052 2.3404 25646TIP3 H233513 9.649 3.746 1.182 -4.4931 -0.2253 0.7082 25647TIP3 OH233514 3.974 1.406 3.631 -0.1300 -0.2933 -0.1751 25647TIP3 H133515 3.987 1.395 3.725 -3.5301 1.0305 0.5990 25647TIP3 H233516 4.032 1.479 3.608 0.8044 -0.6773 0.8325 25648TIP3 OH233517 7.097 3.401 2.926 0.7377 -0.2624 0.2055 25648TIP3 H133518 7.191 3.401 2.942 0.9893 -0.3641 -1.1600 25648TIP3 H233519 7.086 3.455 2.847 -0.5179 1.0432 1.2246 25649TIP3 OH233520 7.757 6.514 11.163 -0.1250 0.2507 0.0710 25649TIP3 H133521 7.797 6.442 11.115 -1.5793 -0.5940 0.0723 25649TIP3 H233522 7.783 6.592 11.115 -0.9496 -0.5078 -1.7264 25650TIP3 OH233523 1.176 6.133 12.798 -0.1006 -0.0630 0.4432 25650TIP3 H133524 1.149 6.053 12.754 -1.1136 1.4087 -1.7956 25650TIP3 H233525 1.234 6.177 12.736 -1.1929 1.8594 0.6844 25651TIP3 OH233526 1.086 2.432 10.639 -0.7551 -0.2792 0.0395 25651TIP3 H133527 1.041 2.469 10.715 -1.2415 0.4442 -0.5942 25651TIP3 H233528 1.136 2.505 10.602 -0.8935 -0.5042 -0.6066 25652TIP3 OH233529 8.076 2.794 3.217 0.2196 -0.2567 -0.1719 25652TIP3 H133530 8.089 2.783 3.123 0.0355 0.5024 -0.3006 25652TIP3 H233531 8.156 2.835 3.248 0.9285 -1.9398 0.3005 25653TIP3 OH233532 4.777 1.629 12.314 -0.1464 -0.4332 0.4154 25653TIP3 H133533 4.829 1.696 12.358 -1.9892 0.2128 1.7496 25653TIP3 H233534 4.759 1.666 12.227 -0.1163 0.2682 0.7005 25654TIP3 OH233535 3.746 10.910 9.656 -0.0290 0.2479 0.0884 25654TIP3 H133536 3.697 10.834 9.622 -1.3893 0.6236 1.1447 25654TIP3 H233537 3.826 10.911 9.604 -0.6228 -1.0756 -0.9228 25655TIP3 OH233538 7.249 10.519 11.389 0.0332 -0.2372 -0.7477 25655TIP3 H133539 7.194 10.441 11.386 0.8520 -0.9426 1.0502 25655TIP3 H233540 7.190 10.590 11.363 -2.6138 -0.5644 3.3578 25656TIP3 OH233541 6.390 5.953 1.944 0.2297 -0.1868 -0.3949 25656TIP3 H133542 6.468 5.940 1.999 0.6660 -1.1133 -1.1957 25656TIP3 H233543 6.317 5.931 2.001 0.5858 0.1870 0.2190 25657TIP3 OH233544 4.623 0.351 12.176 -0.5673 0.6062 0.2664 25657TIP3 H133545 4.643 0.431 12.126 -1.7446 1.1594 0.6541 25657TIP3 H233546 4.573 0.297 12.115 -1.8710 1.2166 0.7460 25658TIP3 OH233547 0.739 6.516 3.929 -0.3435 0.9217 0.2023 25658TIP3 H133548 0.825 6.514 3.971 0.2337 -0.5667 -0.9278 25658TIP3 H233549 0.694 6.591 3.967 0.9720 0.9441 1.7835 25659TIP3 OH233550 11.043 2.798 13.381 -1.2141 -0.5502 -0.2061 25659TIP3 H133551 11.045 2.857 13.456 -1.7179 0.5462 -1.0176 25659TIP3 H233552 11.069 2.853 13.307 -1.2509 -1.4681 -0.9198 25660TIP3 OH233553 4.958 4.326 5.219 -0.1011 -0.1758 0.3360 25660TIP3 H133554 5.051 4.311 5.238 0.0063 0.4709 0.3183 25660TIP3 H233555 4.916 4.243 5.242 0.9076 -1.7569 -2.9342 25661TIP3 OH233556 5.352 2.335 3.896 -0.1758 0.5815 0.2024 25661TIP3 H133557 5.349 2.265 3.831 0.4160 0.5802 0.1656 25661TIP3 H233558 5.283 2.313 3.958 0.5905 -0.5411 0.6895 25662TIP3 OH233559 2.128 4.844 4.246 -0.0031 -0.1551 0.5595 25662TIP3 H133560 2.222 4.858 4.262 0.9577 -0.0350 -3.7781 25662TIP3 H233561 2.093 4.931 4.227 0.4817 -0.5998 -3.2273 25663TIP3 OH233562 2.412 10.288 3.634 0.7422 -0.3848 -0.1354 25663TIP3 H133563 2.397 10.370 3.586 -2.4424 0.7704 2.4648 25663TIP3 H233564 2.507 10.278 3.635 1.2081 2.7130 -1.4590 25664TIP3 OH233565 8.943 6.036 3.232 0.2498 0.3349 0.1280 25664TIP3 H133566 8.955 5.952 3.278 1.5021 -0.7781 -2.0801 25664TIP3 H233567 9.004 6.096 3.276 1.1324 -0.5837 0.2067 25665TIP3 OH233568 5.765 0.390 3.112 0.3486 0.1496 1.0187 25665TIP3 H133569 5.710 0.335 3.056 0.3226 -0.0800 1.2697 25665TIP3 H233570 5.724 0.476 3.109 0.2402 0.0924 0.8353 25666TIP3 OH233571 0.242 11.651 0.520 0.0252 -0.5608 -0.4843 25666TIP3 H133572 0.194 11.581 0.474 0.0586 -3.0938 2.9641 25666TIP3 H233573 0.334 11.630 0.504 0.0280 -0.6558 -0.3444 25667TIP3 OH233574 10.108 3.634 0.110 0.2236 0.1680 0.5923 25667TIP3 H133575 10.018 3.630 0.077 0.7145 -1.1225 -0.7071 25667TIP3 H233576 10.157 3.574 0.054 2.6340 3.3375 -1.0125 25668TIP3 OH233577 0.821 2.020 2.154 0.2942 -0.3803 0.0772 25668TIP3 H133578 0.728 2.028 2.177 0.6587 -0.3236 1.6705 25668TIP3 H233579 0.856 2.108 2.164 1.0268 -0.8494 2.0271 25669TIP3 OH233580 4.734 10.351 1.173 -0.5072 -0.1398 -0.3172 25669TIP3 H133581 4.648 10.310 1.179 -0.1135 -0.8915 0.2827 25669TIP3 H233582 4.775 10.334 1.257 0.6265 -0.6954 -0.9626 25670TIP3 OH233583 10.510 1.941 2.382 0.3084 0.1826 -0.0348 25670TIP3 H133584 10.595 1.908 2.352 -0.9209 -0.6337 -2.9967 25670TIP3 H233585 10.479 1.875 2.443 1.0158 -0.4817 -0.3791 25671TIP3 OH233586 0.536 0.603 1.915 0.3375 -0.4105 -0.3036 25671TIP3 H133587 0.537 0.586 1.821 0.2541 -0.2574 -0.3318 25671TIP3 H233588 0.567 0.521 1.955 4.9187 0.8758 -0.6706 25672TIP3 OH233589 9.040 10.215 3.499 0.4644 0.0495 0.2266 25672TIP3 H133590 8.967 10.253 3.549 -0.6710 -2.2765 0.4744 25672TIP3 H233591 9.027 10.120 3.507 0.4548 -0.4948 -4.1132 25673TIP3 OH233592 3.424 0.985 3.994 0.1585 -0.5734 -0.0280 25673TIP3 H133593 3.401 0.921 4.061 0.2517 -0.5522 0.0232 25673TIP3 H233594 3.340 1.024 3.968 0.0110 -1.2379 -0.5820 25674TIP3 OH233595 8.979 5.256 2.447 0.0921 -0.2171 0.0583 25674TIP3 H133596 9.063 5.210 2.460 -0.3213 -0.7428 0.9634 25674TIP3 H233597 8.988 5.337 2.497 -0.6140 -1.1421 1.7550 25675TIP3 OH233598 5.186 0.965 3.179 -0.5668 -0.6071 0.3631 25675TIP3 H133599 5.160 0.873 3.176 -0.0718 -0.7648 -2.8672 25675TIP3 H233600 5.276 0.964 3.212 0.9315 -1.8879 -3.2014 25676TIP3 OH233601 9.415 1.365 11.326 0.6596 0.3387 0.3227 25676TIP3 H133602 9.394 1.309 11.252 1.3075 -1.7202 1.5889 25676TIP3 H233603 9.330 1.390 11.362 0.3380 -0.6220 0.2604 25677TIP3 OH233604 11.440 5.756 2.234 0.1596 -0.0540 -0.5795 25677TIP3 H133605 11.516 5.739 2.178 -0.9462 -0.4424 -2.0508 25677TIP3 H233606 11.456 5.842 2.272 2.5366 -1.1948 1.2559 25678TIP3 OH233607 1.817 0.288 11.920 -1.1757 -0.5291 0.0026 25678TIP3 H133608 1.904 0.316 11.893 -1.6637 0.6159 -0.4608 25678TIP3 H233609 1.820 0.290 12.016 -0.8981 0.1855 -0.0164 25679TIP3 OH233610 9.768 5.584 2.550 0.9751 0.3783 0.1077 25679TIP3 H133611 9.681 5.555 2.578 1.2848 -0.2557 0.4338 25679TIP3 H233612 9.794 5.647 2.617 0.9439 0.2520 0.2393 25680TIP3 OH233613 9.824 3.658 3.276 0.2767 -0.1756 0.4376 25680TIP3 H133614 9.763 3.617 3.215 0.8064 1.0143 -0.9402 25680TIP3 H233615 9.785 3.643 3.362 -1.0014 -1.0264 -0.2542 25681TIP3 OH233616 1.223 8.465 1.967 -0.1448 -0.0953 -0.3242 25681TIP3 H133617 1.154 8.399 1.975 0.9639 -1.1499 1.5792 25681TIP3 H233618 1.183 8.546 1.997 -0.8576 -0.4378 -0.3272 25682TIP3 OH233619 5.556 7.742 3.030 0.2439 -0.6613 0.0624 25682TIP3 H133620 5.489 7.732 3.097 -1.1825 0.8511 -1.0448 25682TIP3 H233621 5.510 7.725 2.948 0.7709 1.9020 -0.8599 25683TIP3 OH233622 0.308 11.206 12.046 0.0202 0.4690 0.5988 25683TIP3 H133623 0.313 11.288 12.095 -0.3616 0.8913 -0.0540 25683TIP3 H233624 0.319 11.231 11.955 0.6520 -0.3003 0.4454 25684TIP3 OH233625 4.811 4.737 0.940 -0.2488 -0.1172 -0.1545 25684TIP3 H133626 4.794 4.672 0.872 -1.2165 0.3694 -0.3882 25684TIP3 H233627 4.767 4.702 1.018 -1.6618 0.7350 -0.5437 25685TIP3 OH233628 2.289 2.602 2.964 0.2568 -0.3059 -0.2164 25685TIP3 H133629 2.349 2.574 2.895 -0.8250 -0.0181 -1.3094 25685TIP3 H233630 2.284 2.697 2.954 2.2035 0.1416 2.0561 25686TIP3 OH233631 0.975 1.582 10.981 -0.4939 -0.7731 0.4549 25686TIP3 H133632 1.004 1.492 10.966 0.1917 -0.5643 0.5071 25686TIP3 H233633 0.949 1.614 10.895 -1.1908 -1.1661 0.5055 25687TIP3 OH233634 8.617 11.102 10.533 -0.8064 0.0103 -0.5703 25687TIP3 H133635 8.653 11.017 10.558 -1.4833 -0.2309 -0.3955 25687TIP3 H233636 8.612 11.151 10.615 1.7543 1.0917 -0.9703 25688TIP3 OH233637 1.415 0.319 13.066 0.1917 0.0790 0.3391 25688TIP3 H133638 1.400 0.260 12.991 -1.0994 -1.1656 1.5176 25688TIP3 H233639 1.382 0.404 13.037 -0.4900 -0.4397 -0.4465 25689TIP3 OH233640 1.169 7.484 9.990 0.1343 0.1981 0.1048 25689TIP3 H133641 1.167 7.469 9.896 1.4636 0.1964 0.0639 25689TIP3 H233642 1.080 7.513 10.012 0.0861 1.2129 -1.3140 25690TIP3 OH233643 7.583 2.455 2.632 -0.2050 -0.0915 0.6717 25690TIP3 H133644 7.564 2.390 2.700 -1.2378 1.4396 1.9164 25690TIP3 H233645 7.543 2.418 2.553 0.0230 -1.3858 1.1392 25691TIP3 OH233646 3.444 0.926 4.307 -0.0115 1.1216 0.2304 25691TIP3 H133647 3.534 0.949 4.285 -0.1680 2.4002 0.8344 25691TIP3 H233648 3.447 0.832 4.324 0.8014 0.7713 -1.6162 25692TIP3 OH233649 1.843 7.681 4.246 -0.5769 0.0019 -0.2556 25692TIP3 H133650 1.895 7.696 4.167 0.0893 1.9983 0.4880 25692TIP3 H233651 1.771 7.743 4.240 -0.5618 0.1244 0.6380 25693TIP3 OH233652 1.056 0.463 2.358 0.0688 -0.2204 -0.2947 25693TIP3 H133653 1.028 0.479 2.268 1.6862 1.7446 -0.5205 25693TIP3 H233654 0.974 0.451 2.407 -1.0813 2.3494 -1.3951 25694TIP3 OH233655 4.455 7.203 10.556 0.1631 -0.1432 0.1747 25694TIP3 H133656 4.526 7.192 10.493 -0.4588 2.8574 -1.2034 25694TIP3 H233657 4.391 7.136 10.532 1.3197 -1.1387 -0.2644 25695TIP3 OH233658 0.978 1.143 4.180 -0.2432 0.1507 0.0605 25695TIP3 H133659 1.064 1.107 4.158 -0.3641 1.3943 -3.0317 25695TIP3 H233660 0.940 1.079 4.240 1.7797 -1.8281 -0.6059 25696TIP3 OH233661 9.005 3.241 1.119 0.0957 0.1877 -0.1625 25696TIP3 H133662 9.065 3.171 1.095 -0.3548 -0.3790 0.3096 25696TIP3 H233663 9.012 3.305 1.048 0.2536 -0.5041 -0.7790 25697TIP3 OH233664 3.300 2.767 1.194 -0.0679 -0.1906 -0.3743 25697TIP3 H133665 3.365 2.702 1.169 0.6696 -0.7542 2.5860 25697TIP3 H233666 3.216 2.726 1.173 0.3960 -1.9830 1.0434 25698TIP3 OH233667 5.429 5.416 9.403 0.1688 0.1122 -0.2496 25698TIP3 H133668 5.478 5.360 9.342 -0.0541 -0.6363 0.2437 25698TIP3 H233669 5.346 5.369 9.416 -0.7394 1.4124 -1.1596 25699TIP3 OH233670 0.677 9.911 12.807 -0.3033 0.4709 -0.6435 25699TIP3 H133671 0.739 9.959 12.862 -0.5319 1.8027 -1.5119 25699TIP3 H233672 0.730 9.879 12.734 -0.5876 1.4504 -1.2900 25700TIP3 OH233673 6.343 8.082 11.438 -0.0075 0.4113 -0.4439 25700TIP3 H133674 6.315 8.075 11.529 0.3281 1.7267 -0.2237 25700TIP3 H233675 6.438 8.072 11.441 -0.2228 -4.0534 -1.1896 25701TIP3 OH233676 0.509 11.388 12.996 -0.0697 0.6939 -0.3004 25701TIP3 H133677 0.530 11.296 13.010 0.2123 0.9907 1.5649 25701TIP3 H233678 0.572 11.418 12.931 0.2942 -0.2620 -0.4053 25702TIP3 OH233679 10.016 9.784 3.079 0.4024 -0.2024 -0.1155 25702TIP3 H133680 10.070 9.836 3.139 -1.8274 2.0120 0.1513 25702TIP3 H233681 9.951 9.744 3.135 -1.7547 1.9450 -0.9070 25703TIP3 OH233682 7.484 3.082 9.098 -0.3278 -0.2711 0.4807 25703TIP3 H133683 7.438 3.032 9.167 0.1654 -0.3382 0.7621 25703TIP3 H233684 7.528 3.015 9.046 0.5289 -0.1156 1.0000 25704TIP3 OH233685 9.728 8.369 1.782 -0.3694 0.7153 -0.1822 25704TIP3 H133686 9.726 8.364 1.686 -0.7764 0.7259 -0.1738 25704TIP3 H233687 9.791 8.302 1.807 0.2797 1.1920 -0.4909 25705TIP3 OH233688 2.979 4.799 5.489 -0.1663 0.2897 0.9563 25705TIP3 H133689 3.049 4.748 5.528 0.5638 0.1560 -0.4828 25705TIP3 H233690 2.922 4.734 5.448 0.5109 0.5600 -0.4670 25706TIP3 OH233691 4.642 4.745 4.516 0.1994 -0.1771 -0.3515 25706TIP3 H133692 4.611 4.754 4.426 0.4254 0.5398 -0.3638 25706TIP3 H233693 4.735 4.769 4.512 -0.2145 1.6452 0.3786 25707TIP3 OH233694 4.953 9.791 5.053 0.5230 0.6054 -0.7942 25707TIP3 H133695 5.020 9.756 4.995 -0.2379 -0.2090 -1.2055 25707TIP3 H233696 4.990 9.873 5.086 2.2226 -0.4017 -0.0557 25708TIP3 OH233697 4.226 0.963 13.279 0.2034 -0.1026 0.4947 25708TIP3 H133698 4.257 0.886 13.232 0.1960 -0.4067 0.9739 25708TIP3 H233699 4.303 1.018 13.288 0.4975 -0.6131 1.2144 25709TIP3 OH233700 8.962 0.866 11.628 0.1180 -0.8217 -1.0339 25709TIP3 H133701 9.037 0.837 11.679 -1.2779 0.9012 2.2780 25709TIP3 H233702 8.886 0.831 11.675 -1.2578 0.3821 -2.2537 25710TIP3 OH233703 8.373 4.434 1.377 0.1835 0.2918 -0.0161 25710TIP3 H133704 8.365 4.525 1.347 -0.8061 -0.1419 -1.1234 25710TIP3 H233705 8.349 4.381 1.301 0.3361 -0.8998 0.7386 25711TIP3 OH233706 3.667 9.705 2.026 0.2151 -0.3105 -1.0758 25711TIP3 H133707 3.664 9.615 2.061 -1.1819 0.0178 -0.2614 25711TIP3 H233708 3.575 9.729 2.013 0.0709 2.6159 3.1609 25712TIP3 OH233709 1.180 0.136 11.322 0.5527 -0.2475 0.2712 25712TIP3 H133710 1.171 0.139 11.417 -2.3522 -1.4135 0.1451 25712TIP3 H233711 1.225 0.054 11.304 1.1024 -0.0269 0.6143 25713TIP3 OH233712 1.954 10.468 9.722 0.3741 -0.2494 -0.3655 25713TIP3 H133713 2.036 10.512 9.698 -0.7098 1.1480 -1.7818 25713TIP3 H233714 1.897 10.482 9.647 -1.5104 -0.2830 0.9852 25714TIP3 OH233715 0.111 5.265 2.119 0.5013 -0.2135 -0.8442 25714TIP3 H133716 0.098 5.360 2.110 0.2763 -0.3019 -1.4532 25714TIP3 H233717 0.184 5.257 2.180 -0.1350 0.3357 0.0069 25715TIP3 OH233718 2.285 4.091 4.247 -0.0006 -0.3475 -0.1323 25715TIP3 H133719 2.309 4.117 4.335 -0.3881 -0.6734 0.0741 25715TIP3 H233720 2.199 4.131 4.232 0.1975 -0.0411 -0.4783 25716TIP3 OH233721 1.749 8.081 1.942 -0.2918 -1.0072 0.1961 25716TIP3 H133722 1.656 8.102 1.940 0.0275 0.4939 0.2416 25716TIP3 H233723 1.758 8.019 2.014 -0.9085 0.7304 1.8619 25717TIP3 OH233724 4.927 0.682 10.560 0.0202 -0.5940 0.2689 25717TIP3 H133725 4.924 0.703 10.467 0.9214 1.0063 0.5523 25717TIP3 H233726 5.002 0.623 10.569 -0.6010 -1.4664 -0.1131 25718TIP3 OH233727 5.552 5.107 5.301 0.3087 -0.3121 -0.4841 25718TIP3 H133728 5.466 5.110 5.341 -0.0151 -0.5626 -1.1402 25718TIP3 H233729 5.593 5.190 5.326 -0.0656 -0.2547 -0.0506 25719TIP3 OH233730 11.124 3.386 5.406 -0.5566 -0.1321 -0.4027 25719TIP3 H133731 11.054 3.321 5.411 0.8562 -1.6691 -0.0718 25719TIP3 H233732 11.078 3.470 5.405 -2.3952 -1.0873 -0.0002 25720TIP3 OH233733 6.535 11.235 2.899 -0.1209 -0.4100 0.3383 25720TIP3 H133734 6.519 11.154 2.948 -2.6376 0.2247 0.6643 25720TIP3 H233735 6.626 11.256 2.919 0.0851 -2.2257 1.6371 25721TIP3 OH233736 11.248 5.116 11.134 -0.1460 0.4672 -0.2642 25721TIP3 H133737 11.219 5.176 11.065 1.1148 0.3791 -0.9125 25721TIP3 H233738 11.239 5.029 11.095 -3.1556 0.0412 1.1060 25722TIP3 OH233739 10.083 4.147 3.377 0.9052 -0.0014 -0.4975 25722TIP3 H133740 10.074 4.114 3.288 0.7709 0.3817 -0.6305 25722TIP3 H233741 10.093 4.069 3.431 1.9717 -0.2029 -0.9627 25723TIP3 OH233742 0.846 4.873 4.105 -0.1329 -0.2447 0.0275 25723TIP3 H133743 0.824 4.880 4.197 0.8997 -0.0357 0.2726 25723TIP3 H233744 0.762 4.860 4.061 -0.6412 -0.2754 0.9813 25724TIP3 OH233745 2.490 4.371 12.409 0.2740 0.1209 -0.1602 25724TIP3 H133746 2.399 4.398 12.402 0.1768 -0.1433 0.0919 25724TIP3 H233747 2.511 4.337 12.322 -0.7513 -2.5531 0.5592 25725TIP3 OH233748 2.122 6.180 0.294 0.6066 0.1529 0.3676 25725TIP3 H133749 2.079 6.118 0.353 -0.4435 1.2550 0.8161 25725TIP3 H233750 2.067 6.179 0.215 1.6062 -0.7864 -0.3574 25726TIP3 OH233751 11.306 10.281 4.286 -0.4580 0.9991 0.0681 25726TIP3 H133752 11.258 10.250 4.362 0.3684 -0.1417 0.1470 25726TIP3 H233753 11.238 10.307 4.223 -1.1644 0.2603 0.5131 25727TIP3 OH233754 1.559 1.498 2.138 0.1658 0.5574 0.1365 25727TIP3 H133755 1.502 1.481 2.213 -1.4985 0.0125 -1.1767 25727TIP3 H233756 1.565 1.413 2.094 1.5044 0.7641 -0.1057 25728TIP3 OH233757 2.263 3.914 10.749 0.3567 0.2846 -0.0985 25728TIP3 H133758 2.334 3.930 10.810 -0.1709 1.2414 0.2774 25728TIP3 H233759 2.243 4.000 10.711 -1.3069 0.2380 0.5962 25729TIP3 OH233760 4.297 9.739 1.337 -0.4888 0.2987 -0.0724 25729TIP3 H133761 4.354 9.697 1.402 -0.6087 0.3119 0.0441 25729TIP3 H233762 4.349 9.811 1.302 0.0768 -0.5357 -0.9782 25730TIP3 OH233763 5.772 5.322 0.219 0.1222 0.0117 0.1483 25730TIP3 H133764 5.676 5.326 0.215 0.0720 -1.5889 -2.0530 25730TIP3 H233765 5.800 5.410 0.193 -0.7706 0.0148 -0.9043 25731TIP3 OH233766 2.156 4.047 11.155 0.0602 0.2580 -0.2845 25731TIP3 H133767 2.216 4.121 11.153 1.8636 -1.0841 0.8241 25731TIP3 H233768 2.178 3.997 11.076 0.1366 -0.0220 -0.0884 25732TIP3 OH233769 11.235 3.154 13.081 -0.0852 -0.0885 0.1733 25732TIP3 H133770 11.191 3.195 13.155 -0.3190 0.4815 -0.2773 25732TIP3 H233771 11.252 3.064 13.110 2.3409 0.8386 2.0018 25733TIP3 OH233772 1.110 8.215 13.191 0.0232 -0.5646 -0.1310 25733TIP3 H133773 1.171 8.242 13.122 -1.0687 2.7577 0.0066 25733TIP3 H233774 1.064 8.140 13.154 -0.1491 0.7591 -2.8583 25734TIP3 OH233775 10.783 3.235 10.551 -0.0138 0.8499 0.2489 25734TIP3 H133776 10.859 3.208 10.500 0.9900 1.1809 1.5031 25734TIP3 H233777 10.709 3.190 10.510 0.8849 0.3154 -0.8448 25735TIP3 OH233778 11.419 10.094 2.430 -0.1150 -0.2985 -0.0968 25735TIP3 H133779 11.506 10.123 2.457 -0.8977 1.9193 0.1881 25735TIP3 H233780 11.417 10.001 2.453 1.6383 -0.0398 1.3220 25736TIP3 OH233781 1.000 3.162 13.575 0.2730 0.1656 -0.7148 25736TIP3 H133782 0.974 3.202 13.492 -0.4166 1.8455 0.2378 25736TIP3 H233783 0.962 3.074 13.572 0.8673 -0.0686 -2.4415 25737TIP3 OH233784 1.475 3.748 11.455 -0.1903 0.3278 -0.4158 25737TIP3 H133785 1.504 3.682 11.391 -1.0643 -1.3450 0.8476 25737TIP3 H233786 1.509 3.717 11.539 0.4424 2.1908 0.0683 25738TIP3 OH233787 7.892 4.601 0.613 -0.1280 0.3193 0.0804 25738TIP3 H133788 7.925 4.566 0.530 0.4804 1.4408 -0.1802 25738TIP3 H233789 7.866 4.691 0.592 2.2890 1.4912 1.5485 25739TIP3 OH233790 4.867 1.556 11.910 0.5645 -0.6566 0.0791 25739TIP3 H133791 4.820 1.489 11.861 0.5063 0.0512 -0.8618 25739TIP3 H233792 4.829 1.554 11.998 0.1366 -1.4152 -0.1243 25740TIP3 OH233793 7.865 6.865 1.625 0.3621 -0.1003 -0.0249 25740TIP3 H133794 7.869 6.879 1.531 -1.2750 0.2985 -0.0699 25740TIP3 H233795 7.819 6.942 1.659 1.0985 -0.1493 1.1270 25741TIP3 OH233796 10.843 0.561 0.742 0.5386 0.5549 -0.0830 25741TIP3 H133797 10.927 0.542 0.700 0.8922 0.4057 0.6748 25741TIP3 H233798 10.831 0.490 0.805 0.1904 0.9650 0.3207 25742TIP3 OH233799 1.125 7.699 13.020 0.2319 -0.1147 -0.0133 25742TIP3 H133800 1.121 7.650 13.103 0.9675 -0.9401 -0.4502 25742TIP3 H233801 1.114 7.632 12.952 -2.2747 0.7720 -0.5907 25743TIP3 OH233802 1.961 6.053 11.742 -0.5165 0.5564 0.2401 25743TIP3 H133803 1.953 6.129 11.800 1.0601 2.7891 -2.2206 25743TIP3 H233804 2.034 6.003 11.777 -2.3305 -0.6674 2.6003 25744TIP3 OH233805 6.572 6.358 1.932 0.3360 0.5617 -0.6191 25744TIP3 H133806 6.639 6.402 1.985 0.1200 1.2202 -0.8757 25744TIP3 H233807 6.585 6.265 1.948 -0.4751 0.7551 1.5241 25745TIP3 OH233808 1.417 11.581 3.189 0.4467 -0.2877 0.0630 25745TIP3 H133809 1.449 11.498 3.154 1.5002 0.1953 -0.1672 25745TIP3 H233810 1.484 11.645 3.164 -0.6942 0.7707 -0.3906 25746TIP3 OH233811 10.532 10.693 1.815 0.2980 0.7363 -0.4929 25746TIP3 H133812 10.495 10.637 1.883 1.6997 -2.0268 -1.8208 25746TIP3 H233813 10.470 10.687 1.742 -0.6862 2.8632 0.0887 25747TIP3 OH233814 3.920 4.809 4.570 0.2262 0.0266 -0.2565 25747TIP3 H133815 3.980 4.838 4.503 -1.0120 0.2284 -1.3259 25747TIP3 H233816 3.891 4.889 4.614 0.7051 -0.0659 0.2315 25748TIP3 OH233817 1.838 2.450 3.848 -0.6024 -0.0030 0.0597 25748TIP3 H133818 1.895 2.522 3.875 0.5373 -0.9291 0.2172 25748TIP3 H233819 1.837 2.455 3.753 0.4806 -0.5190 0.0146 25749TIP3 OH233820 9.087 3.873 9.423 0.3758 0.1130 0.0830 25749TIP3 H133821 9.071 3.816 9.499 0.5809 -2.0056 -1.3591 25749TIP3 H233822 9.012 3.857 9.365 1.6100 -0.5722 -1.4071 25750TIP3 OH233823 9.105 0.978 13.335 0.0249 0.2914 0.5373 25750TIP3 H133824 9.016 0.991 13.304 0.9875 0.6831 -2.3149 25750TIP3 H233825 9.140 0.907 13.281 2.1188 1.6434 -0.0300 25751TIP3 OH233826 0.567 3.602 4.332 0.4110 0.0256 -0.2350 25751TIP3 H133827 0.661 3.617 4.340 0.4968 -0.6894 0.1039 25751TIP3 H233828 0.527 3.683 4.365 0.9002 0.3698 -0.4726 25752TIP3 OH233829 6.812 7.752 3.830 0.4982 -0.0758 0.1746 25752TIP3 H133830 6.777 7.799 3.905 1.1264 0.0039 0.4189 25752TIP3 H233831 6.814 7.817 3.760 1.4224 0.2902 0.5281 25753TIP3 OH233832 0.458 8.097 3.926 -0.4305 -0.1775 -0.1394 25753TIP3 H133833 0.471 8.105 3.831 1.5223 -1.9840 -0.0936 25753TIP3 H233834 0.500 8.175 3.962 1.7172 -1.0666 -0.6162 25754TIP3 OH233835 10.931 5.285 10.720 -0.2281 -0.0142 -0.7118 25754TIP3 H133836 10.953 5.219 10.654 -2.0423 -1.3323 -0.0826 25754TIP3 H233837 10.990 5.266 10.793 -0.1572 -0.3910 -0.8639 25755TIP3 OH233838 11.150 7.989 1.449 -0.3708 -0.5778 -0.2000 25755TIP3 H133839 11.135 7.894 1.451 -0.8399 -0.5004 1.4071 25755TIP3 H233840 11.075 8.025 1.495 0.9869 0.3990 1.3381 25756TIP3 OH233841 3.800 8.946 3.978 0.0524 -0.5041 -0.0378 25756TIP3 H133842 3.824 8.871 3.924 -1.9601 -0.8222 -0.5505 25756TIP3 H233843 3.734 8.913 4.038 -1.0310 0.8821 -0.4045 25757TIP3 OH233844 8.659 0.571 11.552 0.1478 -0.0911 -0.6106 25757TIP3 H133845 8.612 0.651 11.575 3.0142 1.3426 0.7608 25757TIP3 H233846 8.728 0.600 11.493 0.5755 -1.7676 -0.9877 25758TIP3 OH233847 8.992 11.142 8.949 -0.3191 0.4938 0.2761 25758TIP3 H133848 9.062 11.184 8.999 -1.1480 0.7206 1.2798 25758TIP3 H233849 9.020 11.150 8.857 0.6758 1.1075 0.6130 25759TIP3 OH233850 9.195 11.565 3.116 0.0239 -0.0519 1.1012 25759TIP3 H133851 9.130 11.634 3.133 1.2679 0.8474 2.4111 25759TIP3 H233852 9.230 11.586 3.030 0.3551 0.9341 1.4685 25760TIP3 OH233853 0.072 4.134 3.551 -0.4390 -0.1591 -0.0241 25760TIP3 H133854 0.158 4.176 3.557 -0.8018 0.5245 0.7084 25760TIP3 H233855 0.037 4.163 3.467 -1.2530 2.2330 1.0400 25761TIP3 OH233856 5.447 1.996 4.726 0.5371 -0.1097 0.2886 25761TIP3 H133857 5.447 1.955 4.812 -0.9639 1.2564 0.9975 25761TIP3 H233858 5.525 2.051 4.725 -0.0401 0.7767 1.2894 25762TIP3 OH233859 0.833 8.592 4.936 -0.1594 0.0775 0.1800 25762TIP3 H133860 0.873 8.630 4.858 -2.7638 -0.4691 -1.5917 25762TIP3 H233861 0.778 8.662 4.972 -1.6928 -0.6481 -0.6270 25763TIP3 OH233862 2.036 0.973 4.003 0.2585 -0.2852 0.4141 25763TIP3 H133863 2.035 0.897 3.945 0.9253 -1.4061 1.8063 25763TIP3 H233864 1.946 0.978 4.037 -0.1052 0.3115 -0.5996 25764TIP3 OH233865 6.388 11.235 4.033 0.3363 0.5889 -0.2887 25764TIP3 H133866 6.399 11.142 4.015 2.3308 0.4318 1.3640 25764TIP3 H233867 6.314 11.240 4.093 0.8011 -0.0626 0.3533 25765TIP3 OH233868 7.050 6.838 2.398 0.5843 -0.1970 -0.0774 25765TIP3 H133869 7.112 6.773 2.363 0.1502 -0.6385 -0.0433 25765TIP3 H233870 7.105 6.908 2.432 1.0438 -0.2195 -0.7532 25766TIP3 OH233871 0.566 5.390 10.578 -0.7838 0.9352 0.3037 25766TIP3 H133872 0.633 5.425 10.637 -0.8518 -0.6322 1.3435 25766TIP3 H233873 0.516 5.468 10.552 -0.3494 1.7585 1.7828 25767TIP3 OH233874 7.178 4.656 10.245 0.6313 -0.3713 -0.6352 25767TIP3 H133875 7.181 4.585 10.309 2.1321 0.6848 0.5201 25767TIP3 H233876 7.151 4.733 10.294 0.3873 0.1653 -1.5780 25768TIP3 OH233877 7.681 0.685 3.135 -0.5562 -0.3132 0.0169 25768TIP3 H133878 7.617 0.664 3.067 -0.7576 -0.3918 0.2298 25768TIP3 H233879 7.628 0.718 3.208 -0.2184 1.6681 -0.5604 25769TIP3 OH233880 8.949 7.841 9.097 0.0915 0.1490 0.4072 25769TIP3 H133881 9.028 7.875 9.054 0.1480 -1.0027 -0.4405 25769TIP3 H233882 8.965 7.855 9.190 0.3937 1.7945 0.1444 25770TIP3 OH233883 8.011 4.206 12.510 -0.0997 0.3466 -0.3034 25770TIP3 H133884 7.998 4.191 12.416 -0.7805 -0.9563 -0.0412 25770TIP3 H233885 7.954 4.280 12.530 -1.2591 -0.4119 -0.6402 25771TIP3 OH233886 1.481 1.402 4.205 -0.0742 -0.4613 -0.4254 25771TIP3 H133887 1.570 1.418 4.174 0.0803 -0.4488 0.0280 25771TIP3 H233888 1.467 1.309 4.188 -0.6900 -0.0760 -2.3241 25772TIP3 OH233889 1.677 10.230 0.177 0.3705 -0.5614 0.4684 25772TIP3 H133890 1.627 10.183 0.243 -0.0895 -0.5032 0.1642 25772TIP3 H233891 1.767 10.229 0.210 0.4413 -1.9634 0.2934 25773TIP3 OH233892 2.846 3.021 1.956 0.0830 -0.1657 -0.5036 25773TIP3 H133893 2.799 3.049 2.035 -0.3895 -0.2526 -0.7487 25773TIP3 H233894 2.854 2.926 1.965 0.1206 -0.1633 -0.5119 25774TIP3 OH233895 10.816 2.569 11.504 0.2508 0.2139 -0.3922 25774TIP3 H133896 10.895 2.526 11.537 -0.2118 -0.4368 -0.1316 25774TIP3 H233897 10.770 2.599 11.582 0.0166 0.2022 -0.5254 25775TIP3 OH233898 4.225 10.877 2.448 0.1086 0.1914 0.1879 25775TIP3 H133899 4.285 10.810 2.481 -1.0696 -1.0043 -0.0030 25775TIP3 H233900 4.220 10.861 2.354 0.9191 1.4848 -0.0888 25776TIP3 OH233901 0.360 1.707 1.496 -0.4939 -0.0858 0.6646 25776TIP3 H133902 0.351 1.619 1.532 -0.7579 -0.8810 -1.2131 25776TIP3 H233903 0.277 1.750 1.515 -1.5637 -1.2986 -0.9451 25777TIP3 OH233904 11.449 0.551 0.397 0.1390 0.0494 -0.1878 25777TIP3 H133905 11.523 0.495 0.421 -0.8463 -0.9262 0.6544 25777TIP3 H233906 11.381 0.491 0.367 0.4063 1.0573 -3.1428 25778TIP3 OH233907 10.433 1.988 9.243 0.5563 0.2784 -0.1068 25778TIP3 H133908 10.392 2.074 9.246 1.9139 0.9275 2.0889 25778TIP3 H233909 10.524 2.005 9.220 0.5729 -0.7155 -0.8524 25779TIP3 OH233910 9.988 11.558 2.765 0.8705 -0.0152 -0.2971 25779TIP3 H133911 9.961 11.471 2.797 0.2381 0.6340 1.0390 25779TIP3 H233912 9.912 11.614 2.782 1.8564 1.1497 0.4414 25780TIP3 OH233913 2.981 0.684 12.101 0.6096 0.2250 0.2706 25780TIP3 H133914 2.924 0.750 12.063 -0.7776 -0.4605 1.0995 25780TIP3 H233915 3.044 0.733 12.154 0.1137 0.9283 0.2098 25781TIP3 OH233916 1.164 4.658 13.605 -0.1972 -0.4344 0.1219 25781TIP3 H133917 1.106 4.733 13.593 2.3320 1.7039 0.2867 25781TIP3 H233918 1.165 4.615 13.520 0.1711 1.2288 -0.7721 25782TIP3 OH233919 9.944 1.110 1.376 -0.5975 -0.0110 0.3611 25782TIP3 H133920 9.985 1.149 1.299 -0.0560 -1.0713 0.1043 25782TIP3 H233921 9.942 1.016 1.358 -2.7342 -0.0553 0.5567 25783TIP3 OH233922 2.317 9.998 11.416 -0.1132 0.1804 -0.8552 25783TIP3 H133923 2.406 10.031 11.403 0.4746 -0.6187 0.8616 25783TIP3 H233924 2.271 10.071 11.456 0.1899 0.1185 -0.3849 25784TIP3 OH233925 5.428 0.209 11.314 -0.2935 0.3854 0.4453 25784TIP3 H133926 5.457 0.220 11.223 0.2669 -0.0726 0.5569 25784TIP3 H233927 5.350 0.263 11.322 -1.7217 -1.3443 -0.9733 25785TIP3 OH233928 2.544 3.042 9.196 0.3846 0.2512 0.1959 25785TIP3 H133929 2.626 3.067 9.152 1.0105 1.3879 1.9210 25785TIP3 H233930 2.504 3.125 9.222 0.2943 -0.3775 2.2038 25786TIP3 OH233931 0.300 9.556 13.033 0.0430 -0.1807 -0.0084 25786TIP3 H133932 0.387 9.539 12.995 -0.0227 -2.1547 0.6196 25786TIP3 H233933 0.279 9.477 13.082 -2.4809 -0.0837 -0.8008 25787TIP3 OH233934 11.403 5.211 2.300 0.4239 0.2430 0.2253 25787TIP3 H133935 11.381 5.163 2.380 -0.1514 -0.9064 -0.5890 25787TIP3 H233936 11.404 5.303 2.326 -0.0098 -0.0928 1.4934 25788TIP3 OH233937 2.715 11.535 3.878 0.0704 -0.4069 -0.3020 25788TIP3 H133938 2.636 11.541 3.823 -0.1904 0.0452 0.1166 25788TIP3 H233939 2.742 11.444 3.871 -2.9602 -1.7602 2.9177 25789TIP3 OH233940 3.067 4.703 4.484 0.1604 0.5139 -0.2494 25789TIP3 H133941 3.161 4.691 4.470 0.1177 1.0793 -1.0548 25789TIP3 H233942 3.044 4.778 4.431 -0.5209 1.1573 0.9169 25790TIP3 OH233943 4.824 10.876 2.625 -0.0120 -0.3574 0.1057 25790TIP3 H133944 4.911 10.848 2.597 0.0617 0.1923 -0.2497 25790TIP3 H233945 4.834 10.897 2.718 -0.0289 -1.3185 0.3274 25791TIP3 OH233946 2.283 10.850 1.699 0.1028 -0.1355 -0.7286 25791TIP3 H133947 2.264 10.837 1.792 -1.0428 -2.6019 -1.2168 25791TIP3 H233948 2.247 10.936 1.679 -3.5472 -1.2473 0.2687 25792TIP3 OH233949 11.316 5.640 3.819 0.0791 0.0497 -0.5624 25792TIP3 H133950 11.323 5.549 3.845 0.8742 0.4148 0.5694 25792TIP3 H233951 11.229 5.667 3.849 0.7168 0.2748 1.2240 25793TIP3 OH233952 11.603 2.172 4.472 0.2574 -0.4152 -0.3839 25793TIP3 H133953 11.595 2.105 4.405 0.8584 -0.2591 -0.6131 25793TIP3 H233954 11.634 2.126 4.550 1.9039 -0.2141 -0.8926 25794TIP3 OH233955 5.549 3.438 8.737 0.0597 -0.0602 -0.1297 25794TIP3 H133956 5.608 3.371 8.703 -0.5469 -1.6786 1.8124 25794TIP3 H233957 5.607 3.497 8.786 0.5848 0.8465 -1.7807 25795TIP3 OH233958 5.086 2.588 0.072 0.0577 -0.9781 0.0155 25795TIP3 H133959 5.119 2.629 0.152 -0.7180 -0.3432 0.0207 25795TIP3 H233960 5.028 2.518 0.103 -1.1232 -0.0177 0.0322 25796TIP3 OH233961 1.284 1.880 13.299 -0.1690 -0.2429 0.2147 25796TIP3 H133962 1.265 1.974 13.294 0.6470 0.0365 1.8084 25796TIP3 H233963 1.356 1.867 13.237 1.6798 0.7996 1.9809 25797TIP3 OH233964 6.892 2.965 2.331 -0.2772 0.5333 0.2950 25797TIP3 H133965 6.965 3.018 2.297 -1.0539 1.0389 -0.6631 25797TIP3 H233966 6.844 2.938 2.252 -1.0899 0.1692 0.9022 25798TIP3 OH233967 2.458 10.410 4.063 -0.1269 -0.1281 0.0205 25798TIP3 H133968 2.395 10.459 4.115 -0.4891 1.9837 -2.2190 25798TIP3 H233969 2.405 10.355 4.006 0.1228 0.0564 -0.3962 25799TIP3 OH233970 8.508 3.264 11.230 -0.2717 0.2040 -0.8071 25799TIP3 H133971 8.436 3.250 11.168 0.0894 0.6120 -1.3271 25799TIP3 H233972 8.587 3.257 11.176 0.1461 -1.2588 -0.0726 25800TIP3 OH233973 10.172 8.480 4.022 -0.5125 -0.2141 0.5067 25800TIP3 H133974 10.237 8.523 3.967 -1.0757 -0.1684 -0.1277 25800TIP3 H233975 10.150 8.400 3.974 1.1225 -1.6801 2.0358 25801TIP3 OH233976 2.104 3.587 11.300 -0.5010 -0.1102 -0.3402 25801TIP3 H133977 2.173 3.523 11.319 -0.5277 -0.7909 -2.3476 25801TIP3 H233978 2.023 3.540 11.318 -0.5033 -0.4726 -1.2384 25802TIP3 OH233979 0.724 3.058 12.409 -0.4053 -0.3619 -0.5669 25802TIP3 H133980 0.695 2.970 12.385 1.3785 -1.9782 2.5194 25802TIP3 H233981 0.818 3.058 12.392 -0.4584 1.1758 -1.0220 25803TIP3 OH233982 10.440 10.172 0.380 0.5405 0.8637 -0.1643 25803TIP3 H133983 10.510 10.233 0.403 -0.2358 2.3856 -1.6443 25803TIP3 H233984 10.381 10.222 0.325 -0.7460 -0.9269 -0.5185 25804TIP3 OH233985 0.310 5.173 2.283 0.5797 0.5453 -0.3902 25804TIP3 H133986 0.395 5.204 2.318 0.0047 1.7052 0.0564 25804TIP3 H233987 0.333 5.112 2.214 1.8294 2.0547 -1.3802 25805TIP3 OH233988 1.227 8.687 1.588 -0.1350 -0.3487 -0.0228 25805TIP3 H133989 1.219 8.592 1.586 -0.3421 -0.4053 -3.4536 25805TIP3 H233990 1.290 8.706 1.657 -0.2871 -2.9324 0.9048 25806TIP3 OH233991 1.984 4.970 12.743 -0.0371 -0.1182 -0.0737 25806TIP3 H133992 1.926 4.952 12.669 0.2278 0.6640 -0.4878 25806TIP3 H233993 2.069 4.990 12.702 -0.0789 1.0810 0.3839 25807TIP3 OH233994 11.198 2.781 2.610 -0.0023 0.3393 -0.2821 25807TIP3 H133995 11.178 2.739 2.526 -0.9531 1.0838 -0.4435 25807TIP3 H233996 11.113 2.797 2.650 0.3891 1.0852 0.2767 25808TIP3 OH233997 0.118 8.833 3.772 -0.5105 0.0432 0.5965 25808TIP3 H133998 0.165 8.917 3.767 0.3487 -0.5099 -1.0029 25808TIP3 H233999 0.089 8.828 3.864 1.3740 1.0393 1.2992 25809TIP3 OH234000 0.914 6.844 11.568 0.3592 0.1977 -0.0102 25809TIP3 H134001 0.849 6.812 11.505 1.5817 -1.0942 -0.6685 25809TIP3 H234002 0.869 6.840 11.652 -0.4286 -0.6781 -0.4489 25810TIP3 OH234003 7.603 11.136 0.975 0.2832 0.0173 0.4465 25810TIP3 H134004 7.557 11.204 0.926 -0.5599 -0.7358 0.1527 25810TIP3 H234005 7.634 11.179 1.054 0.1183 0.8354 0.0713 25811TIP3 OH234006 9.974 3.909 1.145 0.0998 0.0360 -0.2674 25811TIP3 H134007 9.983 3.814 1.160 0.3687 0.2752 1.2964 25811TIP3 H234008 9.918 3.939 1.217 2.1663 1.4389 0.8673 25812TIP3 OH234009 7.017 9.331 3.044 0.0721 -0.2755 0.4975 25812TIP3 H134010 7.088 9.270 3.067 0.3102 -0.5185 -0.8245 25812TIP3 H234011 6.947 9.275 3.010 0.0718 0.1386 -0.1972 25813TIP3 OH234012 7.986 5.006 10.704 -0.8156 0.1135 -0.0265 25813TIP3 H134013 7.967 4.985 10.613 -2.4355 -0.3433 0.3938 25813TIP3 H234014 7.942 5.090 10.719 -0.3604 0.3036 0.2846 25814TIP3 OH234015 8.558 7.768 0.538 -0.0456 -0.4672 -0.1785 25814TIP3 H134016 8.544 7.809 0.453 -2.4780 -0.2028 0.2779 25814TIP3 H234017 8.632 7.709 0.524 0.2177 0.2631 -2.2108 25815TIP3 OH234018 11.313 2.617 4.309 0.0051 0.3280 -0.6096 25815TIP3 H134019 11.341 2.681 4.374 -1.0107 2.0107 -1.7434 25815TIP3 H234020 11.371 2.542 4.322 -0.0715 0.6615 2.0848 25816TIP3 OH234021 4.286 3.945 3.718 0.1996 -0.4286 0.1158 25816TIP3 H134022 4.206 3.998 3.713 -0.4334 -1.3521 0.1444 25816TIP3 H234023 4.355 4.001 3.684 -0.2981 0.7030 0.9128 25817TIP3 OH234024 1.313 0.939 2.991 0.2801 0.0415 -0.0579 25817TIP3 H134025 1.362 0.873 3.039 0.0798 -0.1780 -0.1551 25817TIP3 H234026 1.260 0.982 3.058 -1.6808 -1.7343 -0.3658 25818TIP3 OH234027 0.217 5.045 13.280 0.2488 0.4194 0.5842 25818TIP3 H134028 0.130 5.082 13.263 0.3907 0.3730 -0.3101 25818TIP3 H234029 0.260 5.046 13.195 1.8224 2.1688 1.3433 25819TIP3 OH234030 4.414 5.922 2.656 -0.0867 -0.3360 0.5861 25819TIP3 H134031 4.496 5.910 2.705 -0.2597 -1.3355 0.6423 25819TIP3 H234032 4.367 5.840 2.667 -2.1611 0.9827 2.4602 25820TIP3 OH234033 9.688 9.246 3.751 0.7303 -0.3854 -0.2175 25820TIP3 H134034 9.695 9.207 3.838 0.3370 0.5170 0.2421 25820TIP3 H234035 9.601 9.287 3.750 1.3401 0.9857 -0.4226 25821TIP3 OH234036 5.790 4.305 10.875 -0.2946 0.3570 -0.0420 25821TIP3 H134037 5.723 4.350 10.822 -0.0468 2.2250 1.1502 25821TIP3 H234038 5.867 4.362 10.869 0.0684 0.0505 1.4351 25822TIP3 OH234039 11.012 0.335 10.735 -0.0649 -0.5836 0.0381 25822TIP3 H134040 10.961 0.335 10.655 -1.4673 1.3038 0.8719 25822TIP3 H234041 11.007 0.245 10.767 -0.8407 -0.9707 -1.1386 25823TIP3 OH234042 0.102 10.025 3.279 0.3879 0.2016 0.1794 25823TIP3 H134043 0.123 9.977 3.359 0.0358 -0.3343 -0.0434 25823TIP3 H234044 0.167 9.996 3.216 -0.8141 -1.2673 -0.4386 25824TIP3 OH234045 4.014 8.272 9.746 -0.0016 -0.3704 -0.5753 25824TIP3 H134046 3.973 8.226 9.819 0.3881 -0.3812 -0.3627 25824TIP3 H234047 3.944 8.279 9.680 -0.5222 0.1301 0.0131 25825TIP3 OH234048 0.843 3.569 12.705 -0.4107 -0.6339 0.0180 25825TIP3 H134049 0.816 3.548 12.794 -0.0229 -0.4425 0.1814 25825TIP3 H234050 0.826 3.663 12.697 -2.1694 -0.9737 -0.7157 25826TIP3 OH234051 4.085 4.158 13.105 0.1126 -0.4638 0.1559 25826TIP3 H134052 3.993 4.137 13.091 0.2218 -0.7031 -0.2162 25826TIP3 H234053 4.083 4.240 13.155 -0.3070 0.4184 -1.2329 25827TIP3 OH234054 0.179 5.147 12.456 -0.3105 -0.0574 -0.2684 25827TIP3 H134055 0.120 5.218 12.481 -0.1373 -0.0211 0.0482 25827TIP3 H234056 0.266 5.179 12.482 -0.4963 -1.5138 2.5416 25828TIP3 OH234057 3.184 9.864 1.279 -0.1216 -0.4598 -0.0267 25828TIP3 H134058 3.202 9.788 1.224 0.4493 -1.6284 1.7046 25828TIP3 H234059 3.088 9.869 1.282 -0.1813 -1.6596 0.5487 25829TIP3 OH234060 9.630 11.242 12.158 -0.3020 0.0063 -0.1207 25829TIP3 H134061 9.680 11.262 12.238 -1.7920 1.8270 0.4242 25829TIP3 H234062 9.696 11.244 12.088 1.0487 -1.6970 1.0179 25830TIP3 OH234063 1.897 10.272 2.787 0.0105 -0.2500 -0.5743 25830TIP3 H134064 1.878 10.250 2.696 -0.1825 0.9676 -0.8524 25830TIP3 H234065 1.887 10.367 2.791 -3.1929 -0.4899 1.4395 25831TIP3 OH234066 3.000 3.827 0.492 0.7772 -0.0597 -0.3097 25831TIP3 H134067 3.018 3.760 0.557 -1.9072 0.3683 1.0549 25831TIP3 H234068 2.998 3.781 0.409 -0.0097 -1.5089 0.4756 25832TIP3 OH234069 1.483 10.851 3.218 0.0737 -0.0424 -0.4500 25832TIP3 H134070 1.437 10.771 3.192 -1.7778 0.2574 1.6540 25832TIP3 H234071 1.576 10.828 3.210 -0.4028 -1.9391 -1.1958 25833TIP3 OH234072 4.759 2.479 0.752 0.5167 0.1607 -0.1376 25833TIP3 H134073 4.674 2.518 0.734 0.7867 0.9449 0.2600 25833TIP3 H234074 4.756 2.455 0.844 0.2910 -0.9423 -0.4130 25834TIP3 OH234075 1.683 7.813 10.604 -0.0368 0.2044 0.2024 25834TIP3 H134076 1.660 7.795 10.513 0.4263 0.8660 -0.0568 25834TIP3 H234077 1.779 7.807 10.606 -0.0702 -0.2869 0.7584 25835TIP3 OH234078 2.094 9.634 3.288 0.2712 0.1048 0.2104 25835TIP3 H134079 2.049 9.553 3.314 0.7439 -0.6539 -1.2064 25835TIP3 H234080 2.049 9.661 3.207 0.0024 1.3744 0.7696 25836TIP3 OH234081 5.936 2.441 2.389 0.2133 -0.2835 0.1959 25836TIP3 H134082 5.962 2.489 2.310 4.0038 -0.0831 1.3417 25836TIP3 H234083 5.929 2.350 2.360 -1.1606 0.1217 -0.8460 25837TIP3 OH234084 0.992 5.089 9.455 -0.1570 0.1436 0.3505 25837TIP3 H134085 0.978 5.181 9.433 -1.2117 -0.2489 -0.7740 25837TIP3 H234086 0.910 5.061 9.496 -1.1160 -1.0540 -2.1773 25838TIP3 OH234087 3.069 5.378 4.886 -0.5255 -0.3871 -0.2327 25838TIP3 H134088 3.131 5.419 4.947 -0.7574 -1.0726 0.4899 25838TIP3 H234089 2.986 5.375 4.935 -1.0053 0.0378 -0.9920 25839TIP3 OH234090 4.607 6.096 4.898 -0.0538 -0.0218 0.2937 25839TIP3 H134091 4.515 6.101 4.872 -0.1640 1.0958 0.8547 25839TIP3 H234092 4.604 6.081 4.993 0.2969 2.2381 0.7193 25840TIP3 OH234093 2.988 7.954 2.601 -0.3868 -0.3552 -0.5497 25840TIP3 H134094 3.080 7.941 2.621 -0.2687 0.0297 -0.8205 25840TIP3 H234095 2.943 7.947 2.686 -0.1580 -0.9436 -0.4769 25841TIP3 OH234096 10.485 10.036 0.024 0.3312 0.7996 -0.4884 25841TIP3 H134097 10.527 9.972 -0.033 2.6019 1.1502 0.6787 25841TIP3 H234098 10.469 9.989 0.105 0.1429 1.1840 -0.3020 25842TIP3 OH234099 8.037 3.674 3.474 0.2402 -0.0949 0.3265 25842TIP3 H134100 8.086 3.687 3.555 -0.3868 1.5172 0.4768 25842TIP3 H234101 7.946 3.695 3.498 0.2718 1.9467 -1.1353 25843TIP3 OH234102 6.463 5.863 3.548 0.0055 -0.1394 0.0565 25843TIP3 H134103 6.388 5.827 3.595 1.6762 -2.4197 1.2238 25843TIP3 H234104 6.465 5.813 3.465 -0.2952 0.6062 -0.4098 25844TIP3 OH234105 2.288 2.864 11.245 -0.6547 -0.1028 0.2632 25844TIP3 H134106 2.202 2.851 11.205 -0.0681 -0.5851 -0.8775 25844TIP3 H234107 2.348 2.812 11.191 0.2301 -0.4545 1.5426 25845TIP3 OH234108 6.885 1.527 12.417 0.2172 0.0058 -0.4291 25845TIP3 H134109 6.820 1.597 12.428 -0.4716 -0.7794 0.7088 25845TIP3 H234110 6.845 1.466 12.356 0.0019 -0.3294 0.0416 25846TIP3 OH234111 4.614 7.488 12.744 -0.2975 -0.6100 -0.5513 25846TIP3 H134112 4.658 7.477 12.660 0.4074 -1.1734 -0.1183 25846TIP3 H234113 4.648 7.571 12.778 -1.0117 -0.0935 -1.0652 25847TIP3 OH234114 7.622 2.021 10.159 -0.4266 -0.2544 0.0882 25847TIP3 H134115 7.704 2.070 10.152 0.5824 -1.5701 1.7822 25847TIP3 H234116 7.556 2.079 10.121 1.1384 1.2169 -0.5160 25848TIP3 OH234117 0.576 9.616 2.198 0.0850 -0.0977 -0.0756 25848TIP3 H134118 0.636 9.639 2.269 0.0192 -1.3377 0.4050 25848TIP3 H234119 0.620 9.545 2.151 -0.7373 -0.6397 -0.0587 25849TIP3 OH234120 10.691 3.863 11.808 0.1690 0.8917 -0.3476 25849TIP3 H134121 10.724 3.777 11.779 -0.7153 -0.0332 1.2420 25849TIP3 H234122 10.670 3.909 11.727 -1.1241 -1.1273 -1.2449 25850TIP3 OH234123 3.777 3.825 2.716 -0.1815 0.3109 0.1462 25850TIP3 H134124 3.747 3.901 2.667 -2.1423 0.3041 1.2295 25850TIP3 H234125 3.721 3.753 2.685 0.0021 -0.1522 0.8570 25851TIP3 OH234126 2.500 7.878 1.683 0.7911 0.0134 -0.0863 25851TIP3 H134127 2.576 7.894 1.739 1.6235 -0.6305 -0.9869 25851TIP3 H234128 2.538 7.854 1.598 -0.4261 0.1435 -0.6895 25852TIP3 OH234129 4.845 3.372 12.474 -0.0942 -0.1984 -0.3756 25852TIP3 H134130 4.874 3.310 12.541 0.8652 1.1705 0.5265 25852TIP3 H234131 4.923 3.423 12.453 -1.0110 1.2031 -0.5170 25853TIP3 OH234132 11.241 6.743 4.101 0.5649 -0.3673 0.3870 25853TIP3 H134133 11.289 6.660 4.111 1.4309 0.0169 -0.4296 25853TIP3 H234134 11.288 6.804 4.157 0.4386 -0.2229 0.3346 25854TIP3 OH234135 7.523 2.147 2.528 -0.5535 -0.5357 -0.1059 25854TIP3 H134136 7.611 2.130 2.561 -1.1798 -1.8406 1.0194 25854TIP3 H234137 7.532 2.223 2.471 1.0808 0.1478 1.0015 25855TIP3 OH234138 3.441 0.072 0.808 0.1303 0.2060 0.3407 25855TIP3 H134139 3.355 0.113 0.811 -0.5408 -1.1699 0.8877 25855TIP3 H234140 3.499 0.132 0.855 -1.5373 -1.0485 4.3904 25856TIP3 OH234141 10.554 7.016 11.413 -0.6129 0.3913 0.1337 25856TIP3 H134142 10.532 7.012 11.320 0.9462 0.0388 -0.2491 25856TIP3 H234143 10.605 6.937 11.429 -1.2598 0.2072 1.4247 25857TIP3 OH234144 6.115 1.033 11.855 -0.1897 0.0740 -0.1185 25857TIP3 H134145 6.049 1.101 11.849 -0.1120 0.0410 -1.9351 25857TIP3 H234146 6.073 0.963 11.905 -1.0705 0.5321 -0.1955 25858TIP3 OH234147 4.185 5.415 10.356 -0.1157 -0.1314 -0.7387 25858TIP3 H134148 4.235 5.408 10.275 -0.1124 1.4647 -0.9029 25858TIP3 H234149 4.249 5.447 10.420 -1.0329 2.8067 -1.1551 25859TIP3 OH234150 8.753 5.407 10.545 -0.5651 -0.2556 0.3968 25859TIP3 H134151 8.744 5.499 10.569 -0.2087 -0.5941 1.9309 25859TIP3 H234152 8.843 5.398 10.514 -0.9210 0.1082 -0.8211 25860TIP3 OH234153 11.326 9.558 0.186 0.2498 0.0699 0.2384 25860TIP3 H134154 11.384 9.541 0.259 -1.1304 1.0565 1.6356 25860TIP3 H234155 11.370 9.625 0.134 0.7438 0.1789 0.8000 25861TIP3 OH234156 5.241 3.341 12.408 -0.1442 0.4185 -0.0728 25861TIP3 H134157 5.251 3.258 12.360 0.6140 0.1862 0.4580 25861TIP3 H234158 5.328 3.379 12.407 -0.1986 0.5743 0.8201 25862TIP3 OH234159 0.835 3.128 1.844 0.3052 0.0463 -0.4279 25862TIP3 H134160 0.918 3.156 1.882 -0.6729 -1.0695 2.8280 25862TIP3 H234161 0.835 3.033 1.855 -1.3897 0.0289 -0.3368 25863TIP3 OH234162 9.662 6.854 13.561 0.2043 -0.0527 0.3072 25863TIP3 H134163 9.696 6.804 13.487 -0.0252 -0.4185 0.4452 25863TIP3 H234164 9.720 6.832 13.634 -0.7615 -1.2824 0.7367 25864TIP3 OH234165 0.719 1.560 12.222 0.2367 0.1013 -0.3824 25864TIP3 H134166 0.790 1.531 12.279 0.1452 -0.7894 -0.7063 25864TIP3 H234167 0.729 1.507 12.143 -0.0412 0.8535 -0.9266 25865TIP3 OH234168 2.868 7.774 3.382 -0.5377 0.2207 0.2648 25865TIP3 H134169 2.828 7.713 3.445 0.8678 0.0715 1.0462 25865TIP3 H234170 2.952 7.797 3.421 -0.3208 1.3751 -0.8274 25866TIP3 OH234171 10.018 8.835 4.015 0.4867 -0.0832 0.5666 25866TIP3 H134172 10.049 8.825 4.105 1.3707 0.2769 0.3185 25866TIP3 H234173 10.098 8.847 3.964 -0.0793 1.2936 -0.0589 25867TIP3 OH234174 3.858 1.064 9.597 0.0070 -0.2044 0.2126 25867TIP3 H134175 3.764 1.076 9.582 0.0581 -0.0156 0.0305 25867TIP3 H234176 3.869 1.070 9.692 -0.1935 -0.4313 0.2491 25868TIP3 OH234177 9.390 7.649 1.299 -0.0589 -0.2657 -0.1782 25868TIP3 H134178 9.451 7.710 1.341 0.6856 0.2319 -1.8833 25868TIP3 H234179 9.377 7.580 1.364 1.8615 -0.0757 0.4898 25869TIP3 OH234180 4.785 2.376 2.639 -0.0042 -0.3875 -0.1606 25869TIP3 H134181 4.777 2.392 2.545 -0.4921 -1.0081 -0.2304 25869TIP3 H234182 4.873 2.342 2.650 0.9304 1.8524 -0.0632 25870TIP3 OH234183 4.928 9.836 13.539 0.8104 -0.2429 0.2618 25870TIP3 H134184 4.848 9.869 13.498 1.4186 1.3485 0.2946 25870TIP3 H234185 4.949 9.901 13.606 2.5525 -0.2364 -0.2578 25871TIP3 OH234186 1.914 8.241 4.422 0.0645 -0.2187 -0.2102 25871TIP3 H134187 1.897 8.218 4.330 2.9066 -0.7931 -0.6886 25871TIP3 H234188 2.005 8.269 4.423 -0.2555 1.0227 2.2649 25872TIP3 OH234189 8.552 0.528 10.302 0.0622 0.1156 -0.0927 25872TIP3 H134190 8.566 0.433 10.295 -0.6909 0.0053 -0.1868 25872TIP3 H234191 8.531 0.542 10.394 0.0824 0.1858 -0.0985 25873TIP3 OH234192 2.168 10.342 3.151 -0.1549 0.1134 -0.1595 25873TIP3 H134193 2.105 10.361 3.220 0.7747 -2.3699 1.5207 25873TIP3 H234194 2.235 10.288 3.193 1.4912 0.1010 -2.5730 25874TIP3 OH234195 2.234 3.223 4.543 0.3012 0.0626 0.6263 25874TIP3 H134196 2.202 3.133 4.532 -1.0714 -0.0934 4.5802 25874TIP3 H234197 2.326 3.213 4.566 -0.0260 -0.4414 1.7931 25875TIP3 OH234198 0.045 6.630 13.322 -0.2357 0.1378 -0.2886 25875TIP3 H134199 0.104 6.688 13.370 -1.6913 1.2127 0.2874 25875TIP3 H234200 0.029 6.676 13.240 -1.9626 0.9759 0.4649 25876TIP3 OH234201 3.207 1.678 2.429 -0.0332 0.3506 -0.2764 25876TIP3 H134202 3.141 1.657 2.496 -0.7821 1.5814 -0.6042 25876TIP3 H234203 3.171 1.643 2.348 -1.0998 2.4459 -0.7535 25877TIP3 OH234204 11.553 4.396 4.099 0.6001 -0.1578 0.6064 25877TIP3 H134205 11.515 4.484 4.102 0.1503 -0.3551 0.8018 25877TIP3 H234206 11.482 4.338 4.125 0.4144 -0.7461 -1.0802 25878TIP3 OH234207 10.647 6.971 0.754 -0.1257 0.3557 0.8785 25878TIP3 H134208 10.694 7.052 0.775 1.0028 0.4842 -1.7301 25878TIP3 H234209 10.555 6.998 0.746 0.0031 1.0328 1.5392 25879TIP3 OH234210 11.596 4.597 12.001 -0.1201 0.0132 0.0172 25879TIP3 H134211 11.520 4.650 12.023 0.5281 0.6020 0.8968 25879TIP3 H234212 11.579 4.567 11.912 -1.6840 -0.4209 0.4270 25880TIP3 OH234213 3.143 6.992 4.311 0.1197 -0.2789 0.6264 25880TIP3 H134214 3.187 7.067 4.270 -3.5189 0.6671 -2.0800 25880TIP3 H234215 3.070 7.031 4.360 -1.0529 -1.9122 0.2785 25881TIP3 OH234216 0.675 0.604 1.208 -0.2889 -1.0195 0.4295 25881TIP3 H134217 0.656 0.528 1.263 -1.9074 -0.1231 1.2052 25881TIP3 H234218 0.682 0.677 1.270 1.1748 -0.5072 -0.2996 25882TIP3 OH234219 2.340 1.152 9.994 0.1100 0.0268 0.4425 25882TIP3 H134220 2.358 1.059 9.983 -0.0539 0.1744 -1.2716 25882TIP3 H234221 2.395 1.195 9.928 -1.6083 0.9470 -0.4453 25883TIP3 OH234222 3.311 0.243 3.712 0.4911 0.4315 0.0021 25883TIP3 H134223 3.246 0.203 3.653 -0.1007 -1.4130 1.7902 25883TIP3 H234224 3.267 0.320 3.747 -0.8031 -0.7773 1.1626 25884TIP3 OH234225 9.216 7.738 2.460 -0.4637 -0.2631 -0.1223 25884TIP3 H134226 9.178 7.768 2.378 0.3229 0.2133 -0.3165 25884TIP3 H234227 9.261 7.656 2.438 0.9313 0.5626 -0.4872 25885TIP3 OH234228 6.647 8.250 4.132 0.5228 -0.1175 0.0521 25885TIP3 H134229 6.666 8.202 4.213 -1.1506 -1.1194 -0.1154 25885TIP3 H234230 6.595 8.325 4.160 -2.0256 -1.6683 -0.2419 25886TIP3 OH234231 8.557 10.740 0.333 -0.3935 0.0195 0.4903 25886TIP3 H134232 8.604 10.805 0.281 0.5321 -1.4395 -0.5670 25886TIP3 H234233 8.558 10.775 0.422 -0.5337 1.7619 -0.1705 25887TIP3 OH234234 0.870 0.192 10.998 0.8541 0.3099 0.2682 25887TIP3 H134235 0.949 0.181 10.944 0.0078 0.1809 -1.0052 25887TIP3 H234236 0.891 0.264 11.056 2.2858 -0.4001 0.6847 25888TIP3 OH234237 5.985 0.292 4.314 0.6849 0.7583 -0.4025 25888TIP3 H134238 5.976 0.316 4.222 0.3024 1.8093 -0.0957 25888TIP3 H234239 6.068 0.330 4.342 0.8984 0.2712 -0.3599 25889TIP3 OH234240 1.164 2.175 12.101 -0.0398 0.4513 -0.2491 25889TIP3 H134241 1.073 2.192 12.075 -0.0587 0.4083 -0.2124 25889TIP3 H234242 1.208 2.148 12.020 -0.3109 -0.5492 -0.0724 25890TIP3 OH234243 3.155 7.635 13.223 -0.8254 -0.3125 1.0375 25890TIP3 H134244 3.186 7.723 13.203 -2.4887 -0.0006 -0.4498 25890TIP3 H234245 3.061 7.646 13.240 -0.8050 -1.6259 2.1849 25891TIP3 OH234246 5.933 10.820 12.961 0.7327 0.1854 -0.0903 25891TIP3 H134247 5.854 10.778 12.928 2.1309 -3.3388 0.5101 25891TIP3 H234248 6.003 10.786 12.905 1.9172 3.4077 -0.7913 25892TIP3 OH234249 3.981 10.165 0.852 0.0421 0.3349 0.1955 25892TIP3 H134250 4.014 10.094 0.796 1.5013 0.6908 0.5430 25892TIP3 H234251 3.894 10.136 0.879 0.4995 -1.2168 0.1222 25893TIP3 OH234252 10.110 1.794 1.658 0.3130 -0.1106 -0.2557 25893TIP3 H134253 10.021 1.762 1.640 0.9123 -0.6966 -2.4353 25893TIP3 H234254 10.117 1.875 1.607 0.8501 0.2430 0.3639 25894TIP3 OH234255 1.693 11.531 2.735 0.5812 0.3111 0.1136 25894TIP3 H134256 1.603 11.515 2.761 0.5243 0.4515 0.0019 25894TIP3 H234257 1.745 11.501 2.810 0.6296 -2.7599 -1.0072 25895TIP3 OH234258 7.876 3.663 12.713 -0.1226 -0.1497 0.4290 25895TIP3 H134259 7.829 3.729 12.662 -0.2262 0.1266 0.8664 25895TIP3 H234260 7.927 3.714 12.776 0.0774 -0.4779 0.5377 25896TIP3 OH234261 8.090 9.064 11.955 0.1529 -0.5349 0.6757 25896TIP3 H134262 8.115 8.982 11.913 0.1369 -0.8052 1.1937 25896TIP3 H234263 8.139 9.065 12.037 0.6137 0.2542 0.4020 25897TIP3 OH234264 2.428 10.254 3.141 -0.5849 -0.1206 -0.1057 25897TIP3 H134265 2.468 10.339 3.158 -0.3341 0.3464 -2.6761 25897TIP3 H234266 2.483 10.215 3.072 -0.9588 -2.1924 0.6846 25898TIP3 OH234267 2.687 8.084 3.197 -0.4246 0.1962 -0.3970 25898TIP3 H134268 2.783 8.087 3.194 -0.4429 1.4975 -0.3207 25898TIP3 H234269 2.667 8.050 3.284 -0.0084 1.7695 0.3618 25899TIP3 OH234270 8.186 0.082 2.534 -0.2084 -0.4911 0.9433 25899TIP3 H134271 8.192 0.175 2.554 -1.2591 -1.1787 5.3563 25899TIP3 H234272 8.093 0.062 2.537 -0.0263 -1.6833 -0.2061 25900TIP3 OH234273 4.759 1.771 2.859 -0.3249 0.0671 0.6959 25900TIP3 H134274 4.757 1.679 2.832 3.4440 -0.5849 2.0692 25900TIP3 H234275 4.723 1.771 2.948 1.0164 -0.3905 1.2597 25901TIP3 OH234276 9.905 5.850 3.542 -0.0119 -0.2063 -0.5692 25901TIP3 H134277 9.917 5.755 3.543 0.7898 -0.1117 -0.6890 25901TIP3 H234278 9.837 5.864 3.476 -1.7972 -0.8555 1.0270 25902TIP3 OH234279 4.987 6.363 10.465 -0.4253 0.1340 -0.3941 25902TIP3 H134280 4.922 6.295 10.486 -0.2584 0.1661 0.2490 25902TIP3 H234281 4.976 6.428 10.535 -0.9134 1.0096 -1.2659 25903TIP3 OH234282 6.318 7.157 10.489 0.5873 -0.0396 -0.1552 25903TIP3 H134283 6.357 7.192 10.410 -0.9141 -3.6317 -2.7495 25903TIP3 H234284 6.375 7.084 10.515 0.8011 0.7743 1.8982 25904TIP3 OH234285 11.566 2.985 1.731 -0.0259 -0.3316 -0.1424 25904TIP3 H134286 11.470 2.995 1.733 0.0605 0.8661 -1.0587 25904TIP3 H234287 11.597 3.047 1.797 0.0792 -1.7323 1.1733 25905TIP3 OH234288 6.831 10.273 2.811 0.1898 0.6856 -0.7473 25905TIP3 H134289 6.841 10.358 2.853 -0.6168 0.4610 -0.0819 25905TIP3 H234290 6.757 10.232 2.856 0.5481 -0.3593 -1.0784 25906TIP3 OH234291 7.448 9.064 2.046 0.4749 0.1177 -0.1020 25906TIP3 H134292 7.443 8.986 2.100 0.7027 0.3709 0.2901 25906TIP3 H234293 7.470 9.032 1.958 1.4397 -0.1945 0.2376 25907TIP3 OH234294 0.926 4.701 3.569 0.6551 0.3107 0.0049 25907TIP3 H134295 0.985 4.646 3.518 1.8591 0.4592 1.1928 25907TIP3 H234296 0.926 4.663 3.657 0.0496 1.1075 0.3681 25908TIP3 OH234297 3.424 4.050 1.677 0.4777 0.0534 0.5968 25908TIP3 H134298 3.382 4.124 1.633 1.9041 1.5798 1.6659 25908TIP3 H234299 3.457 3.995 1.606 -0.2899 0.6301 -0.2273 25909TIP3 OH234300 10.791 4.525 11.610 -0.1333 0.1284 0.0840 25909TIP3 H134301 10.781 4.535 11.515 1.1004 -2.0841 -0.3697 25909TIP3 H234302 10.884 4.506 11.622 -0.4934 -0.8729 1.5744 25910TIP3 OH234303 4.219 3.473 2.969 0.4868 0.0924 -0.1361 25910TIP3 H134304 4.254 3.562 2.964 -1.4415 0.8874 -0.4458 25910TIP3 H234305 4.236 3.446 3.059 0.4091 1.0908 0.1925 25911TIP3 OH234306 10.774 3.161 11.657 0.1326 0.0731 -0.3628 25911TIP3 H134307 10.737 3.113 11.732 -1.2448 -0.4264 -1.3186 25911TIP3 H234308 10.781 3.252 11.688 2.1383 -0.5505 1.2419 25912TIP3 OH234309 0.077 10.636 10.040 -0.1919 0.4298 -0.9320 25912TIP3 H134310 0.086 10.636 10.135 -0.0935 0.5759 -0.9402 25912TIP3 H234311 0.046 10.724 10.019 0.2866 0.5662 -1.0789 25913TIP3 OH234312 4.647 0.218 2.193 0.9252 -0.1571 0.0138 25913TIP3 H134313 4.645 0.311 2.170 -0.2237 -0.1989 -0.1424 25913TIP3 H234314 4.646 0.217 2.288 -0.1334 0.0031 0.0183 25914TIP3 OH234315 10.211 6.625 12.455 0.7682 -0.5674 0.0215 25914TIP3 H134316 10.156 6.570 12.399 0.1076 -1.8271 1.8198 25914TIP3 H234317 10.220 6.707 12.407 -2.2565 -0.4948 -0.6145 25915TIP3 OH234318 1.249 10.056 0.693 -0.0005 0.1466 -0.0301 25915TIP3 H134319 1.333 10.012 0.679 0.2920 0.2114 1.3382 25915TIP3 H234320 1.237 10.053 0.788 -0.6333 1.8266 -0.0344 25916TIP3 OH234321 6.753 1.004 11.042 -0.4840 0.5712 -0.6737 25916TIP3 H134322 6.840 1.017 11.006 -0.4366 0.1297 -0.7148 25916TIP3 H234323 6.766 0.951 11.120 -0.5529 1.7450 0.1687 25917TIP3 OH234324 4.163 1.997 5.054 0.6197 -0.0955 -0.6774 25917TIP3 H134325 4.125 2.081 5.029 -0.2160 -0.0186 0.7186 25917TIP3 H234326 4.258 2.012 5.052 0.4774 0.9604 -0.2240 25918TIP3 OH234327 7.765 0.737 10.785 -0.4788 0.1684 -0.1815 25918TIP3 H134328 7.741 0.783 10.865 0.4237 2.0005 -0.9061 25918TIP3 H234329 7.853 0.703 10.803 -0.2222 0.6944 -0.4316 25919TIP3 OH234330 11.135 0.037 2.653 0.4272 0.4386 0.3822 25919TIP3 H134331 11.127 0.112 2.595 1.2885 -0.8554 -1.5200 25919TIP3 H234332 11.046 0.001 2.660 0.5314 -0.2223 -1.3571 25920TIP3 OH234333 8.193 0.816 3.816 -0.0216 -0.1894 -0.3475 25920TIP3 H134334 8.277 0.805 3.861 1.0030 -1.4308 -2.4096 25920TIP3 H234335 8.191 0.908 3.790 2.7120 -0.9033 -3.7771 25921TIP3 OH234336 10.836 9.241 4.769 -0.1113 0.6664 0.3702 25921TIP3 H134337 10.780 9.163 4.769 -0.0159 0.5961 -0.5466 25921TIP3 H234338 10.796 9.300 4.706 0.5818 0.8152 0.0620 25922TIP3 OH234339 0.649 2.197 2.574 -0.4025 -0.0085 -0.0407 25922TIP3 H134340 0.580 2.220 2.637 -0.5163 -1.4380 0.4042 25922TIP3 H234341 0.641 2.102 2.565 0.4222 0.0296 -1.2889 25923TIP3 OH234342 5.192 2.309 4.113 -0.3317 0.1190 0.5336 25923TIP3 H134343 5.218 2.281 4.201 -0.0105 0.5875 0.5897 25923TIP3 H234344 5.107 2.350 4.125 0.5703 1.9545 0.9517 25924TIP3 OH234345 4.503 8.707 2.258 -0.1893 -0.2332 0.1885 25924TIP3 H134346 4.520 8.679 2.348 1.9608 -2.8620 -0.8880 25924TIP3 H234347 4.410 8.689 2.245 0.1773 -3.3010 0.9074 25925TIP3 OH234348 0.258 3.704 12.451 -0.5741 -0.1295 0.1456 25925TIP3 H134349 0.352 3.687 12.458 -0.8638 -1.5561 0.8080 25925TIP3 H234350 0.233 3.738 12.538 -0.5317 1.0740 -0.2933 25926TIP3 OH234351 1.963 5.944 10.889 0.5576 0.3987 0.2767 25926TIP3 H134352 1.966 5.972 10.981 1.3010 -0.5032 0.5440 25926TIP3 H234353 2.053 5.922 10.868 0.2693 -0.1283 -0.4378 25927TIP3 OH234354 1.093 0.924 0.093 0.0107 -0.1751 -0.5568 25927TIP3 H134355 1.111 1.018 0.098 0.2091 0.1186 -3.9310 25927TIP3 H234356 1.014 0.912 0.146 0.2454 1.7852 0.3461 25928TIP3 OH234357 0.135 1.736 13.304 -0.2030 -0.3418 0.1624 25928TIP3 H134358 0.159 1.661 13.249 -0.9907 -0.4321 -0.0681 25928TIP3 H234359 0.051 1.711 13.343 1.2673 -1.1764 3.0736 25929TIP3 OH234360 5.879 7.550 9.308 0.2609 0.2757 1.0442 25929TIP3 H134361 5.865 7.621 9.371 2.0803 1.1173 0.5704 25929TIP3 H234362 5.861 7.588 9.223 0.8425 0.0733 0.8190 25930TIP3 OH234363 8.248 8.976 11.640 0.4454 -0.2810 -0.0737 25930TIP3 H134364 8.236 9.069 11.622 -0.1496 -0.2712 0.3338 25930TIP3 H234365 8.333 8.971 11.685 0.5403 0.0426 -0.2129 25931TIP3 OH234366 5.985 5.917 10.941 -0.0344 0.0838 -0.2444 25931TIP3 H134367 5.963 5.996 10.892 -0.4483 0.4671 0.5376 25931TIP3 H234368 5.909 5.901 10.997 1.0584 0.5988 1.4621 25932TIP3 OH234369 1.461 2.890 1.472 -0.2891 0.3501 -0.2706 25932TIP3 H134370 1.530 2.869 1.535 0.8176 0.5899 -1.3741 25932TIP3 H234371 1.380 2.878 1.521 0.4838 -0.9880 0.7480 25933TIP3 OH234372 2.260 0.194 0.256 0.2302 0.0568 0.3852 25933TIP3 H134373 2.211 0.238 0.326 0.6241 -1.1041 1.4382 25933TIP3 H234374 2.224 0.230 0.175 -0.5104 1.1660 1.1666 25934TIP3 OH234375 3.587 3.899 1.478 -0.1163 -0.2104 -0.0033 25934TIP3 H134376 3.537 3.841 1.420 -2.5532 1.0143 0.7445 25934TIP3 H234377 3.676 3.864 1.476 -0.2587 -0.7777 -3.7507 25935TIP3 OH234378 4.226 9.645 4.370 0.6495 -0.0056 -0.5313 25935TIP3 H134379 4.163 9.714 4.348 0.1516 -0.2204 0.2178 25935TIP3 H234380 4.312 9.688 4.358 0.3528 0.6236 -0.4653 25936TIP3 OH234381 0.974 8.347 10.701 0.2933 -0.2222 -0.5103 25936TIP3 H134382 0.890 8.316 10.735 -0.1918 0.1604 -1.3319 25936TIP3 H234383 0.974 8.441 10.718 0.8226 -0.3089 0.0160 25937TIP3 OH234384 6.355 6.383 0.969 -0.3451 0.1874 -0.3518 25937TIP3 H134385 6.275 6.400 1.019 0.6988 0.2554 1.3752 25937TIP3 H234386 6.418 6.352 1.034 1.1045 0.3012 -1.6378 25938TIP3 OH234387 5.648 10.240 1.426 -0.5595 -0.0076 -0.5394 25938TIP3 H134388 5.672 10.204 1.512 0.3817 -0.3845 -0.9482 25938TIP3 H234389 5.623 10.330 1.444 1.9390 0.6712 -0.1670 25939TIP3 OH234390 2.617 3.479 3.288 -0.0014 -0.6149 0.4502 25939TIP3 H134391 2.685 3.539 3.257 -0.0076 -0.3057 1.0313 25939TIP3 H234392 2.548 3.484 3.222 0.1459 -0.2426 0.3239 25940TIP3 OH234393 10.943 9.896 13.299 -0.0015 0.0669 0.2098 25940TIP3 H134394 10.976 9.983 13.274 -0.4146 0.5594 1.2785 25940TIP3 H234395 10.996 9.835 13.248 -0.8084 0.9724 -1.8459 25941TIP3 OH234396 2.984 4.204 3.550 0.1314 0.7502 -0.2725 25941TIP3 H134397 3.024 4.282 3.588 -0.6024 0.7536 0.5254 25941TIP3 H234398 3.056 4.142 3.542 0.6091 1.3070 -0.3691 25942TIP3 OH234399 0.418 9.342 5.303 0.2099 0.1178 0.3113 25942TIP3 H134400 0.424 9.428 5.345 1.6943 0.3070 -0.2166 25942TIP3 H234401 0.425 9.361 5.209 0.2579 -0.5625 0.1704 25943TIP3 OH234402 4.172 8.581 12.282 0.3657 -0.6395 -0.7415 25943TIP3 H134403 4.250 8.586 12.337 0.5355 -0.6941 -0.9804 25943TIP3 H234404 4.179 8.656 12.222 -1.0011 0.8553 0.8499 25944TIP3 OH234405 4.155 4.293 12.754 -0.4835 -0.0085 -0.3239 25944TIP3 H134406 4.087 4.255 12.699 0.1216 1.6426 -2.3732 25944TIP3 H234407 4.214 4.221 12.774 -1.4215 -0.9124 -0.7441 25945TIP3 OH234408 3.703 9.930 8.939 0.0219 0.3305 -0.1104 25945TIP3 H134409 3.689 9.984 8.861 -1.0504 1.2353 0.6886 25945TIP3 H234410 3.728 9.845 8.904 0.0822 0.8613 -1.4375 25946TIP3 OH234411 1.150 4.343 13.433 -0.1007 0.5835 -0.2232 25946TIP3 H134412 1.228 4.397 13.421 -0.1844 1.0987 1.3346 25946TIP3 H234413 1.183 4.253 13.429 0.4284 0.7838 -0.4630 25947TIP3 OH234414 2.663 3.543 4.545 -0.2721 -0.1892 -0.0497 25947TIP3 H134415 2.686 3.492 4.623 -1.2775 -1.7237 -0.7064 25947TIP3 H234416 2.617 3.481 4.489 0.4928 0.8502 -1.9154 25948TIP3 OH234417 9.601 1.694 3.201 -0.1688 0.3115 0.5933 25948TIP3 H134418 9.677 1.647 3.165 -0.4850 0.2265 0.0343 25948TIP3 H234419 9.574 1.641 3.276 2.2876 1.9958 2.8415 25949TIP3 OH234420 9.583 7.561 11.658 -0.0141 -0.3039 0.1720 25949TIP3 H134421 9.529 7.482 11.649 0.0016 -0.3725 0.6380 25949TIP3 H234422 9.524 7.626 11.695 -0.2618 0.1751 -1.0048 25950TIP3 OH234423 9.586 0.344 13.514 0.2923 0.2847 0.3736 25950TIP3 H134424 9.590 0.250 13.528 0.6926 0.3684 0.8345 25950TIP3 H234425 9.676 0.370 13.496 0.0284 0.4161 -0.8739 25951TIP3 OH234426 6.728 0.217 2.426 0.0011 -0.1846 -0.2757 25951TIP3 H134427 6.794 0.285 2.419 0.9161 -1.0439 -0.2591 25951TIP3 H234428 6.740 0.164 2.347 0.8661 -1.6476 0.7775 25952TIP3 OH234429 0.076 9.285 0.329 0.3318 0.1242 0.1454 25952TIP3 H134430 0.120 9.285 0.414 -0.2891 -0.7192 0.4879 25952TIP3 H234431 0.146 9.283 0.265 0.8759 -2.6604 0.6737 25953TIP3 OH234432 2.983 2.640 1.479 0.7886 0.2085 -0.0070 25953TIP3 H134433 2.987 2.551 1.512 1.7167 0.4472 0.5501 25953TIP3 H234434 3.055 2.646 1.417 0.9478 0.6755 0.2204 25954TIP3 OH234435 2.775 0.063 2.115 -0.7632 -0.1127 0.0310 25954TIP3 H134436 2.765 0.019 2.200 -0.9149 -1.7661 -0.8100 25954TIP3 H234437 2.729 0.006 2.053 0.5192 0.3454 -1.3864 25955TIP3 OH234438 1.672 5.609 1.212 -0.2492 0.0319 -0.2498 25955TIP3 H134439 1.688 5.537 1.272 -3.7608 0.1841 1.0932 25955TIP3 H234440 1.629 5.569 1.137 0.6678 0.3679 -0.9817 25956TIP3 OH234441 8.242 1.930 2.174 0.2332 0.6681 0.2912 25956TIP3 H134442 8.303 1.858 2.190 -1.7426 -1.0680 0.5287 25956TIP3 H234443 8.178 1.894 2.113 -0.4400 2.4790 -0.1247 25957TIP3 OH234444 1.832 0.619 10.212 -0.1895 0.1701 -0.4097 25957TIP3 H134445 1.810 0.643 10.302 -0.7385 1.0110 -0.7579 25957TIP3 H234446 1.904 0.556 10.221 -0.2718 0.2065 0.6134 25958TIP3 OH234447 8.285 9.423 2.242 0.1412 0.3340 0.2416 25958TIP3 H134448 8.303 9.342 2.289 -1.1865 0.0743 0.3432 25958TIP3 H234449 8.301 9.492 2.306 2.1666 0.2462 -0.1057 25959TIP3 OH234450 3.697 10.757 5.050 0.3283 0.4640 0.7332 25959TIP3 H134451 3.619 10.747 4.994 0.9464 1.5509 -0.3673 25959TIP3 H234452 3.763 10.793 4.991 1.6716 -0.4320 1.6620 25960TIP3 OH234453 3.792 2.966 4.108 0.0001 -0.5217 0.2627 25960TIP3 H134454 3.731 2.919 4.164 0.7708 -0.7194 0.9549 25960TIP3 H234455 3.817 2.903 4.041 -0.5407 -0.4409 -0.0225 25961TIP3 OH234456 1.248 8.782 3.641 0.0783 -0.0428 0.3053 25961TIP3 H134457 1.330 8.756 3.683 0.1133 -1.4888 -0.6352 25961TIP3 H234458 1.182 8.725 3.680 -0.1921 -0.1032 -0.2381 25962TIP3 OH234459 6.506 3.109 0.923 0.0023 -0.4652 0.5815 25962TIP3 H134460 6.577 3.110 0.859 -0.7739 -1.6240 -0.3544 25962TIP3 H234461 6.547 3.079 1.004 0.8880 0.4622 0.4970 25963TIP3 OH234462 7.200 10.539 12.980 0.0004 0.3590 0.5974 25963TIP3 H134463 7.123 10.587 13.012 0.3646 0.0281 2.0391 25963TIP3 H234464 7.203 10.559 12.887 -1.3228 1.0907 0.6788 25964TIP3 OH234465 4.658 1.474 4.115 0.3598 -0.2348 -0.0707 25964TIP3 H134466 4.742 1.511 4.088 -0.9438 0.4393 -3.8586 25964TIP3 H234467 4.660 1.384 4.085 0.3255 -0.7529 1.4132 25965TIP3 OH234468 1.167 7.438 -0.006 0.3210 0.1138 0.5923 25965TIP3 H134469 1.148 7.464 0.084 2.7025 0.5021 1.0693 25965TIP3 H234470 1.110 7.492 -0.060 -0.3965 0.6239 1.8353 25966TIP3 OH234471 10.629 2.698 13.390 0.0916 -0.1104 0.3131 25966TIP3 H134472 10.566 2.629 13.411 0.1380 -0.3288 -0.2530 25966TIP3 H234473 10.578 2.779 13.390 -0.4689 -0.4326 -1.4147 25967TIP3 OH234474 6.779 2.886 1.804 -0.0470 -0.4155 0.3617 25967TIP3 H134475 6.739 2.799 1.806 -1.1390 0.0719 0.7178 25967TIP3 H234476 6.714 2.941 1.761 0.1735 0.4396 1.0927 25968TIP3 OH234477 9.362 6.392 2.519 -0.0715 -0.7078 -0.1882 25968TIP3 H134478 9.433 6.452 2.540 -1.1088 -0.0071 1.5904 25968TIP3 H234479 9.324 6.427 2.438 -0.0441 0.4992 0.2943 25969TIP3 OH234480 1.667 3.329 9.252 -0.4013 -0.1896 0.3678 25969TIP3 H134481 1.615 3.409 9.250 1.3538 1.0478 1.6467 25969TIP3 H234482 1.758 3.359 9.261 0.3245 -2.3233 0.7791 25970TIP3 OH234483 5.824 0.286 1.956 -0.5793 0.1148 0.1316 25970TIP3 H134484 5.807 0.198 1.921 -2.2523 0.6560 -0.5143 25970TIP3 H234485 5.804 0.280 2.049 -1.6787 0.0336 -0.0977 25971TIP3 OH234486 11.383 0.362 3.038 -0.4243 0.2015 0.1342 25971TIP3 H134487 11.318 0.344 2.969 0.5612 1.6011 -1.2122 25971TIP3 H234488 11.464 0.323 3.006 0.0172 0.7409 0.5650 25972TIP3 OH234489 9.158 2.587 1.458 0.9497 0.2336 -1.1891 25972TIP3 H134490 9.152 2.601 1.552 -0.9770 1.2101 -1.4083 25972TIP3 H234491 9.252 2.594 1.438 1.4774 -0.7695 0.7332 25973TIP3 OH234492 7.474 2.723 2.601 0.8954 0.0203 0.2591 25973TIP3 H134493 7.507 2.638 2.629 0.0731 -0.0800 0.9816 25973TIP3 H234494 7.498 2.782 2.672 0.3599 0.1303 0.3524 25974TIP3 OH234495 8.123 10.246 0.083 0.4038 0.4626 0.1911 25974TIP3 H134496 8.029 10.236 0.097 -0.0978 2.4819 -1.2566 25974TIP3 H234497 8.163 10.179 0.139 -1.8902 -0.8001 0.4336 25975TIP3 OH234498 5.988 4.156 3.452 0.2644 0.3580 -0.5069 25975TIP3 H134499 6.070 4.123 3.415 0.6473 -0.2651 0.8427 25975TIP3 H234500 5.941 4.193 3.377 1.2570 -0.3386 -1.5018 25976TIP3 OH234501 2.007 10.220 2.062 0.1491 -0.0454 0.1162 25976TIP3 H134502 2.068 10.293 2.069 -0.1241 0.1748 0.2256 25976TIP3 H234503 1.949 10.244 1.990 -1.4091 0.9600 1.6290 25977TIP3 OH234504 5.518 0.113 12.351 0.6456 -0.6213 -0.0391 25977TIP3 H134505 5.455 0.105 12.422 -0.6511 -0.8002 -1.1560 25977TIP3 H234506 5.551 0.203 12.358 -0.3895 -0.2297 0.0731 25978TIP3 OH234507 10.619 7.220 2.031 0.9806 -0.0835 0.0438 25978TIP3 H134508 10.591 7.308 2.053 0.9616 0.0999 -0.6711 25978TIP3 H234509 10.708 7.229 1.998 0.9158 -0.2986 -0.2048 25979TIP3 OH234510 3.404 0.175 10.247 -0.8118 0.5190 -0.2423 25979TIP3 H134511 3.350 0.097 10.258 -0.0500 0.2078 1.7700 25979TIP3 H234512 3.441 0.167 10.159 -1.2644 -1.0473 -0.3172 25980TIP3 OH234513 1.431 0.179 0.210 -0.5301 0.3444 0.0799 25980TIP3 H134514 1.398 0.194 0.122 0.0212 -1.4461 -0.4654 25980TIP3 H234515 1.453 0.267 0.243 3.5935 0.8674 -3.2533 25981TIP3 OH234516 6.494 9.325 0.158 -1.0031 -0.0747 -0.8515 25981TIP3 H134517 6.420 9.296 0.211 -0.3970 -0.1374 -0.0156 25981TIP3 H234518 6.564 9.263 0.178 1.0407 2.9014 2.6165 25982TIP3 OH234519 5.372 0.501 10.992 -0.2430 -0.1233 -0.3881 25982TIP3 H134520 5.382 0.408 10.971 0.2074 -0.0701 -0.4000 25982TIP3 H234521 5.350 0.542 10.908 0.2876 -0.1074 -0.5216 25983TIP3 OH234522 1.968 3.978 11.704 0.1168 0.2130 -0.2429 25983TIP3 H134523 1.965 4.034 11.626 0.8224 -0.5816 -0.8685 25983TIP3 H234524 1.908 4.020 11.766 0.6065 1.6380 -0.6871 25984TIP3 OH234525 6.936 2.490 3.116 -0.3133 -0.1712 -0.1787 25984TIP3 H134526 6.979 2.514 3.034 -2.4033 0.2167 -1.2253 25984TIP3 H234527 6.881 2.415 3.092 -0.7323 -0.2299 0.9381 25985TIP3 OH234528 10.524 1.466 10.314 -0.2910 -0.3008 0.1230 25985TIP3 H134529 10.611 1.445 10.282 0.6234 0.5726 1.8852 25985TIP3 H234530 10.531 1.556 10.347 -1.4831 -0.6612 1.4926 25986TIP3 OH234531 9.410 11.434 9.782 -0.1025 -0.3282 0.9088 25986TIP3 H134532 9.458 11.506 9.823 0.5994 -0.6915 0.7299 25986TIP3 H234533 9.343 11.412 9.847 0.0035 0.1379 1.1898 25987TIP3 OH234534 11.229 6.038 9.805 0.1364 0.6873 0.4733 25987TIP3 H134535 11.147 6.087 9.815 -1.8383 -1.1726 -4.0635 25987TIP3 H234536 11.211 5.952 9.841 -0.5377 -0.1873 -1.8180 25988TIP3 OH234537 10.255 2.374 4.725 0.0719 1.1201 0.6540 25988TIP3 H134538 10.313 2.337 4.791 1.6069 1.3910 -0.4715 25988TIP3 H234539 10.308 2.443 4.683 0.0431 -0.4861 -2.3252 25989TIP3 OH234540 5.600 1.310 3.805 0.0932 0.0758 0.2072 25989TIP3 H134541 5.546 1.383 3.774 -1.1261 -0.2527 1.4432 25989TIP3 H234542 5.659 1.291 3.732 -0.7994 1.1071 -0.8208 25990TIP3 OH234543 0.028 4.926 0.966 0.0611 0.2558 0.3310 25990TIP3 H134544 -0.033 4.967 1.027 0.4125 0.0132 0.8526 25990TIP3 H234545 0.104 4.984 0.964 -0.3024 0.7100 -0.5445 25991TIP3 OH234546 6.610 2.212 2.856 0.2114 0.2806 -0.1465 25991TIP3 H134547 6.543 2.259 2.805 0.4070 0.4113 -0.2848 25991TIP3 H234548 6.681 2.198 2.794 0.5222 0.5960 0.1359 25992TIP3 OH234549 0.972 3.045 2.496 -0.0309 -0.3784 -0.0515 25992TIP3 H134550 0.913 3.026 2.569 0.4325 -0.2238 0.3709 25992TIP3 H234551 0.974 2.964 2.445 -0.4470 -0.4502 0.0403 25993TIP3 OH234552 4.406 6.251 2.976 0.4126 0.0049 -0.0792 25993TIP3 H134553 4.494 6.218 2.996 0.6074 -0.0853 -1.0331 25993TIP3 H234554 4.371 6.279 3.061 -0.0610 -3.3191 0.9622 25994TIP3 OH234555 7.746 9.254 3.955 0.0243 0.0190 0.3814 25994TIP3 H134556 7.682 9.320 3.982 -0.7829 -0.4212 -0.3939 25994TIP3 H234557 7.793 9.231 4.035 0.4876 1.6964 0.6285 25995TIP3 OH234558 8.607 8.624 9.966 -0.1932 0.1466 0.5156 25995TIP3 H134559 8.544 8.623 10.038 -0.3379 -0.7256 0.3891 25995TIP3 H234560 8.579 8.697 9.910 0.3876 1.3542 1.7325 25996TIP3 OH234561 8.721 1.948 11.827 0.2258 -0.0729 -0.1326 25996TIP3 H134562 8.698 1.932 11.735 1.1598 0.2616 -0.4404 25996TIP3 H234563 8.804 1.902 11.838 -0.5209 -1.2115 0.9233 25997TIP3 OH234564 7.074 10.176 2.151 -0.2336 0.5711 0.0773 25997TIP3 H134565 7.109 10.093 2.119 -0.5686 0.2312 0.5575 25997TIP3 H234566 7.144 10.239 2.139 0.1164 0.1578 -0.0601 25998TIP3 OH234567 0.911 7.846 0.576 -0.2601 -0.3846 0.6867 25998TIP3 H134568 0.955 7.894 0.646 1.6827 -1.3900 0.2328 25998TIP3 H234569 0.972 7.848 0.503 -1.7512 -0.3551 -0.6077 25999TIP3 OH234570 6.320 7.035 1.458 -0.1762 -0.1437 -0.0684 25999TIP3 H134571 6.389 6.982 1.418 0.3396 0.1965 0.3517 25999TIP3 H234572 6.255 7.046 1.388 -0.2791 -1.2839 -0.1728 26000TIP3 OH234573 3.391 0.343 13.526 -0.4830 0.1887 -0.2331 26000TIP3 H134574 3.483 0.364 13.509 -0.4810 0.8140 0.4946 26000TIP3 H234575 3.350 0.339 13.439 -0.0611 1.3000 -0.4929 26001TIP3 OH234576 3.943 7.165 5.046 -0.0564 0.2645 -0.6247 26001TIP3 H134577 3.941 7.077 5.009 0.1473 1.3365 -3.5120 26001TIP3 H234578 4.036 7.187 5.050 -0.1442 1.4098 -3.0228 26002TIP3 OH234579 11.239 11.594 3.374 0.5587 0.0767 -0.2203 26002TIP3 H134580 11.314 11.546 3.337 -0.4996 -1.0523 -1.0029 26002TIP3 H234581 11.234 11.674 3.321 1.1876 0.1501 -0.1819 26003TIP3 OH234582 10.763 10.076 5.227 0.4874 -0.3980 0.2581 26003TIP3 H134583 10.789 9.994 5.270 1.3299 -0.3659 -0.1686 26003TIP3 H234584 10.723 10.048 5.145 2.6295 -0.3532 -0.8624 26004TIP3 OH234585 1.836 10.299 10.401 -0.3485 -0.1112 0.2101 26004TIP3 H134586 1.751 10.267 10.371 -1.0707 0.2063 1.8296 26004TIP3 H234587 1.869 10.352 10.328 -0.2356 -2.4236 -1.5470 26005TIP3 OH234588 2.207 8.185 1.810 0.1002 0.0754 0.0769 26005TIP3 H134589 2.118 8.207 1.782 -0.0176 2.0693 1.7706 26005TIP3 H234590 2.207 8.090 1.817 -2.0037 0.0464 0.3475 26006TIP3 OH234591 0.628 7.644 9.035 0.6446 0.1102 0.3977 26006TIP3 H134592 0.567 7.576 9.008 0.2866 -0.1920 1.8811 26006TIP3 H234593 0.574 7.710 9.078 1.2985 0.0539 1.3315 26007TIP3 OH234594 1.197 9.923 3.446 0.0244 -0.2176 -0.3372 26007TIP3 H134595 1.147 9.984 3.392 0.0185 0.0365 -0.0473 26007TIP3 H234596 1.267 9.892 3.389 -0.1565 -0.1787 -0.5832 26008TIP3 OH234597 3.077 10.736 0.327 -0.8531 -0.3207 -0.3096 26008TIP3 H134598 3.140 10.791 0.373 -1.1539 -0.6104 0.4644 26008TIP3 H234599 3.122 10.653 0.315 -0.5094 -0.0193 -1.2089 26009TIP3 OH234600 2.703 7.479 9.968 -0.0670 0.2998 -0.0734 26009TIP3 H134601 2.709 7.548 9.902 1.0462 0.8410 0.5581 26009TIP3 H234602 2.769 7.503 10.033 -0.0128 -1.0891 0.4173 26010TIP3 OH234603 4.301 6.963 10.663 -0.8044 0.6406 0.5112 26010TIP3 H134604 4.327 7.004 10.746 0.5349 2.1891 -0.6194 26010TIP3 H234605 4.356 6.885 10.657 1.2531 2.0604 -0.2187 26011TIP3 OH234606 9.913 9.308 13.535 0.2812 0.4591 -0.4072 26011TIP3 H134607 9.830 9.325 13.578 0.1182 0.7830 -0.8443 26011TIP3 H234608 9.922 9.213 13.536 -0.0469 0.4304 -0.2670 26012TIP3 OH234609 3.868 3.827 13.512 -0.2637 -0.4352 0.1809 26012TIP3 H134610 3.867 3.900 13.451 -1.4980 -1.6181 -1.3069 26012TIP3 H234611 3.778 3.793 13.511 0.4889 -2.5764 0.0326 26013TIP3 OH234612 9.001 9.440 3.130 -0.3924 0.4390 -0.3768 26013TIP3 H134613 8.927 9.390 3.164 -0.0271 -0.2562 -0.5748 26013TIP3 H234614 8.980 9.457 3.039 -0.6835 0.9680 -0.2113 26014TIP3 OH234615 3.096 2.084 5.280 -1.1555 -0.5590 0.2512 26014TIP3 H134616 3.169 2.144 5.270 -0.0834 -1.9906 -0.9952 26014TIP3 H234617 3.132 2.009 5.328 -2.0732 -0.8447 0.5241 26015TIP3 OH234618 4.441 0.271 10.541 -0.5992 0.5972 0.0369 26015TIP3 H134619 4.348 0.291 10.554 -0.7363 -0.1677 0.2781 26015TIP3 H234620 4.461 0.306 10.454 -0.9628 1.2699 0.2141 26016TIP3 OH234621 10.163 11.322 10.421 -0.2911 -0.0798 0.4377 26016TIP3 H134622 10.069 11.340 10.415 -0.0445 1.1021 -0.0866 26016TIP3 H234623 10.175 11.244 10.367 -1.1427 -0.9593 1.4690 26017TIP3 OH234624 1.267 1.066 11.540 0.0038 -1.1910 0.6294 26017TIP3 H134625 1.332 1.110 11.595 0.1487 -2.0196 1.1323 26017TIP3 H234626 1.244 0.987 11.589 -1.9230 -0.5679 0.8077 26018TIP3 OH234627 0.396 10.761 3.442 0.5868 -0.0604 -0.2599 26018TIP3 H134628 0.389 10.686 3.384 -2.4121 -0.2430 0.1764 26018TIP3 H234629 0.346 10.830 3.398 -0.1657 0.3683 1.1977 26019TIP3 OH234630 1.659 6.353 9.996 0.2875 0.3877 -0.1707 26019TIP3 H134631 1.604 6.284 10.032 1.1375 0.0453 0.5351 26019TIP3 H234632 1.748 6.319 10.005 0.8024 1.8996 1.0028 26020TIP3 OH234633 1.542 3.706 4.255 0.3532 -0.5825 0.5733 26020TIP3 H134634 1.522 3.659 4.336 -1.3833 0.3421 0.7407 26020TIP3 H234635 1.471 3.770 4.247 1.6178 0.7389 -0.6051 26021TIP3 OH234636 7.439 1.323 3.686 0.1509 -0.3209 0.3886 26021TIP3 H134637 7.480 1.358 3.765 2.9063 1.3713 -1.6025 26021TIP3 H234638 7.370 1.386 3.665 1.2611 0.7707 -0.0426 26022TIP3 OH234639 4.902 3.513 11.467 0.0326 0.3782 0.2279 26022TIP3 H134640 4.909 3.456 11.391 -1.7002 -1.6027 1.4421 26022TIP3 H234641 4.838 3.579 11.442 0.3324 0.4282 -0.4225 26023TIP3 OH234642 4.779 0.879 8.594 -0.6379 0.2666 -0.9262 26023TIP3 H134643 4.761 0.863 8.501 -1.6144 0.1886 -0.7326 26023TIP3 H234644 4.770 0.974 8.604 -1.7414 0.1499 -0.6792 26024TIP3 OH234645 5.670 2.106 3.924 -0.1296 0.4476 0.2099 26024TIP3 H134646 5.641 2.075 3.839 -0.9826 1.7864 -0.0207 26024TIP3 H234647 5.748 2.054 3.944 -2.0520 -2.5747 0.3928 26025TIP3 OH234648 11.545 10.405 4.763 0.6947 -0.8482 -0.8475 26025TIP3 H134649 11.527 10.424 4.671 2.0165 -0.3691 -1.0263 26025TIP3 H234650 11.459 10.390 4.802 -0.2704 2.5438 -1.3704 26026TIP3 OH234651 4.527 3.011 0.325 -0.5519 -0.4032 0.0488 26026TIP3 H134652 4.602 3.028 0.382 -0.1363 -1.0494 -0.2963 26026TIP3 H234653 4.508 2.918 0.336 0.5407 -0.9315 -2.0294 26027TIP3 OH234654 4.553 3.981 1.968 -0.3233 -0.5635 -0.4560 26027TIP3 H134655 4.568 4.069 1.934 -1.2254 0.0994 0.7575 26027TIP3 H234656 4.583 3.922 1.899 1.5500 0.6682 -0.7545 26028TIP3 OH234657 0.858 10.065 0.007 -0.6074 0.4515 -0.1419 26028TIP3 H134658 0.815 10.110 0.080 -0.9984 0.6695 -0.5033 26028TIP3 H234659 0.906 10.134 -0.038 -2.1467 0.7695 -1.3899 26029TIP3 OH234660 11.607 0.142 11.515 -0.3601 -0.2927 0.5806 26029TIP3 H134661 11.556 0.061 11.516 -1.4230 0.3081 -1.0122 26029TIP3 H234662 11.583 0.185 11.598 0.6177 -1.7887 1.6996 26030TIP3 OH234663 8.040 0.515 0.552 0.2034 -0.0380 -0.1765 26030TIP3 H134664 7.950 0.540 0.531 0.7340 0.8471 -1.5077 26030TIP3 H234665 8.093 0.555 0.483 1.7433 0.3758 1.1882 26031TIP3 OH234666 0.638 4.333 3.926 -0.3295 0.1489 0.2032 26031TIP3 H134667 0.706 4.382 3.879 -1.1660 -0.5138 -1.8062 26031TIP3 H234668 0.686 4.267 3.976 0.6820 1.7115 1.3831 26032TIP3 OH234669 11.210 1.708 4.514 0.1435 -0.1161 -0.0565 26032TIP3 H134670 11.171 1.774 4.572 -2.3726 -0.4354 -1.2666 26032TIP3 H234671 11.242 1.641 4.574 -2.4213 -0.4576 1.1002 26033TIP3 OH234672 2.698 2.214 3.825 0.2367 -0.0396 0.2502 26033TIP3 H134673 2.787 2.176 3.821 0.1599 -0.1504 -0.8964 26033TIP3 H234674 2.652 2.160 3.889 1.0363 0.1117 0.9719 26034TIP3 OH234675 3.520 8.797 3.313 0.1670 0.0204 0.1477 26034TIP3 H134676 3.469 8.877 3.305 1.0416 0.5569 -0.1870 26034TIP3 H234677 3.612 8.826 3.312 0.5252 -1.0483 -0.8626 26035TIP3 OH234678 5.605 10.272 9.999 0.0528 0.0435 0.2848 26035TIP3 H134679 5.550 10.226 9.935 -0.7613 1.0386 0.2486 26035TIP3 H234680 5.682 10.216 10.008 0.7060 0.3693 -2.3779 26036TIP3 OH234681 0.040 0.573 11.677 0.0849 -0.1717 -0.1672 26036TIP3 H134682 0.053 0.658 11.719 -0.9068 0.2039 -0.5912 26036TIP3 H234683 -0.040 0.539 11.717 -0.4976 -0.1149 -1.2590 26037TIP3 OH234684 5.813 1.790 2.336 0.4257 -0.1435 -0.2243 26037TIP3 H134685 5.905 1.785 2.362 0.6450 -2.4025 -1.2414 26037TIP3 H234686 5.772 1.715 2.379 -0.0711 -1.4950 -2.8362 26038TIP3 OH234687 5.797 11.199 4.892 -0.4582 -0.1413 0.6039 26038TIP3 H134688 5.747 11.155 4.961 -1.9348 -0.7221 -0.7552 26038TIP3 H234689 5.731 11.242 4.839 0.6849 0.7134 -0.1677 26039TIP3 OH234690 7.192 1.157 2.547 -0.2050 0.0647 -0.0220 26039TIP3 H134691 7.257 1.227 2.550 2.2799 -2.1478 0.6518 26039TIP3 H234692 7.177 1.142 2.454 1.3457 -0.3062 -0.2349 26040TIP3 OH234693 6.081 0.392 3.303 -0.3096 0.7234 -0.0675 26040TIP3 H134694 6.106 0.313 3.351 -3.8147 -0.6089 -0.1245 26040TIP3 H234695 6.134 0.389 3.223 -0.7499 -2.0204 -0.3775 26041TIP3 OH234696 6.813 11.222 0.844 0.4143 0.5696 0.1988 26041TIP3 H134697 6.797 11.317 0.845 0.4110 0.5688 0.6430 26041TIP3 H234698 6.894 11.211 0.893 1.2412 0.4736 -1.1575 26042TIP3 OH234699 1.068 0.540 8.868 0.1070 -0.2160 -0.3887 26042TIP3 H134700 1.056 0.630 8.898 -1.9809 -0.5411 -0.1126 26042TIP3 H234701 0.981 0.511 8.842 1.0185 -1.6108 -2.1330 26043TIP3 OH234702 5.535 10.884 3.049 -0.1319 0.0687 -0.0397 26043TIP3 H134703 5.567 10.798 3.020 -1.7840 -1.0666 1.2572 26043TIP3 H234704 5.608 10.921 3.099 0.3384 -0.9453 0.0578 26044TIP3 OH234705 7.448 10.899 3.309 -1.0583 0.5439 -0.4434 26044TIP3 H134706 7.467 10.991 3.291 -3.7719 0.9428 -1.7476 26044TIP3 H234707 7.533 10.860 3.329 0.1348 3.3524 0.3999 26045TIP3 OH234708 1.512 0.664 8.691 0.1933 -0.5518 0.8279 26045TIP3 H134709 1.423 0.642 8.664 0.4293 0.1014 -0.6199 26045TIP3 H234710 1.525 0.754 8.661 1.6338 -0.9426 0.1646 26046TIP3 OH234711 6.919 9.597 2.944 0.1174 0.0098 -0.1682 26046TIP3 H134712 6.976 9.525 2.916 1.2810 0.3872 1.1381 26046TIP3 H234713 6.927 9.662 2.874 -0.9056 -1.0561 -1.3376 26047TIP3 OH234714 0.448 4.934 10.426 -0.4333 0.3245 0.7792 26047TIP3 H134715 0.430 5.016 10.471 -1.4380 0.0739 0.8629 26047TIP3 H234716 0.361 4.899 10.405 -0.0220 0.5603 -1.6056 26048TIP3 OH234717 6.847 4.849 11.795 0.0686 0.5248 0.6400 26048TIP3 H134718 6.810 4.803 11.720 -1.3745 -1.4206 2.4186 26048TIP3 H234719 6.806 4.935 11.793 -0.2758 0.3482 -0.5298 26049TIP3 OH234720 11.174 11.183 10.193 0.3400 0.0455 -0.2181 26049TIP3 H134721 11.251 11.136 10.159 0.6092 0.3351 -0.0177 26049TIP3 H234722 11.102 11.157 10.136 0.4346 -0.8037 0.0325 26050TIP3 OH234723 9.655 6.699 1.401 -0.8188 -0.0263 0.1340 26050TIP3 H134724 9.581 6.654 1.359 -0.7455 -0.1870 0.1754 26050TIP3 H234725 9.728 6.685 1.341 -0.9723 0.6859 -0.2269 26051TIP3 OH234726 6.014 4.412 3.552 -0.2463 0.2492 0.1166 26051TIP3 H134727 6.015 4.333 3.497 -2.1473 0.2653 -0.0226 26051TIP3 H234728 6.077 4.471 3.511 2.0775 -1.5693 0.8777 26052TIP3 OH234729 8.814 3.794 13.337 -0.0246 -0.0408 0.1282 26052TIP3 H134730 8.749 3.724 13.344 -0.4352 0.2976 -0.2993 26052TIP3 H234731 8.772 3.870 13.377 0.2059 0.1106 0.0864 26053TIP3 OH234732 1.833 3.353 3.884 -0.0592 0.0676 0.2853 26053TIP3 H134733 1.829 3.313 3.971 -1.7918 -1.6171 -0.4760 26053TIP3 H234734 1.895 3.425 3.893 0.2642 -0.4265 2.7501 26054TIP3 OH234735 5.285 6.406 4.108 -0.3177 -0.1774 -0.0228 26054TIP3 H134736 5.333 6.323 4.119 -1.1697 -0.6315 0.4358 26054TIP3 H234737 5.220 6.405 4.179 -1.8835 -0.2151 -1.3956 26055TIP3 OH234738 0.840 7.177 10.957 -0.3892 -0.0453 -0.2532 26055TIP3 H134739 0.798 7.100 10.920 -0.1664 -0.5414 0.5095 26055TIP3 H234740 0.898 7.208 10.887 -1.8074 0.5197 -1.2346 26056TIP3 OH234741 11.283 7.921 11.865 -0.1771 0.3407 0.4745 26056TIP3 H134742 11.272 7.827 11.848 -0.3922 0.4864 -0.2006 26056TIP3 H234743 11.197 7.950 11.895 -0.0108 0.2509 1.0573 26057TIP3 OH234744 7.548 0.631 13.064 0.1666 0.3775 0.7884 26057TIP3 H134745 7.603 0.674 12.997 1.0793 -0.4198 0.9998 26057TIP3 H234746 7.470 0.604 13.017 -0.0722 1.5590 0.4769 26058TIP3 OH234747 11.183 9.685 2.990 0.1344 0.3487 -1.1197 26058TIP3 H134748 11.201 9.591 3.000 2.6482 1.0055 2.0542 26058TIP3 H234749 11.106 9.700 3.046 1.4908 0.5660 0.7724 26059TIP3 OH234750 3.832 11.364 12.454 -0.4714 0.1780 -0.4082 26059TIP3 H134751 3.743 11.329 12.448 -1.3040 1.9160 0.8614 26059TIP3 H234752 3.820 11.459 12.450 1.4964 0.4359 -1.8388 26060TIP3 OH234753 7.796 1.541 0.563 0.5105 -0.4608 -0.5740 26060TIP3 H134754 7.731 1.475 0.539 -0.4365 0.0623 0.4744 26060TIP3 H234755 7.860 1.538 0.492 -0.5502 -1.1236 -1.5431 26061TIP3 OH234756 5.588 11.152 1.468 0.5919 -0.3690 -0.1153 26061TIP3 H134757 5.511 11.105 1.437 0.4005 -1.3247 1.7218 26061TIP3 H234758 5.642 11.163 1.389 -0.8445 -0.7401 -1.2004 26062TIP3 OH234759 7.468 11.315 12.859 -0.4365 0.2266 0.1089 26062TIP3 H134760 7.514 11.302 12.943 -0.6559 -0.0657 0.1859 26062TIP3 H234761 7.487 11.406 12.835 1.1798 -0.2196 -0.4496 26063TIP3 OH234762 9.242 10.774 10.234 -0.3483 0.3718 -0.4739 26063TIP3 H134763 9.254 10.818 10.149 -0.4195 -0.3336 -0.8530 26063TIP3 H234764 9.158 10.730 10.226 -0.4156 0.4138 0.0168 26064TIP3 OH234765 4.782 2.338 4.978 -0.0560 0.2030 -0.2867 26064TIP3 H134766 4.725 2.281 5.030 -0.5777 -0.2746 -1.3617 26064TIP3 H234767 4.729 2.364 4.903 1.2256 -0.5482 -1.5048 26065TIP3 OH234768 6.674 10.714 12.053 0.2743 -0.0505 0.2607 26065TIP3 H134769 6.689 10.662 11.974 -0.9042 0.0729 -0.0753 26065TIP3 H234770 6.716 10.665 12.123 1.1596 -0.2725 -0.4021 26066TIP3 OH234771 10.456 4.556 10.880 0.1810 -0.6884 -0.1834 26066TIP3 H134772 10.389 4.599 10.932 -1.1204 -1.2781 -1.3215 26066TIP3 H234773 10.416 4.475 10.851 1.7458 -1.5337 -0.0877 26067TIP3 OH234774 0.105 1.752 0.859 -0.7200 0.2267 -0.0180 26067TIP3 H134775 0.107 1.696 0.936 0.2193 -1.2500 -1.0380 26067TIP3 H234776 0.193 1.790 0.854 -0.8415 0.4879 -0.2380 26068TIP3 OH234777 6.591 4.164 2.682 0.0822 0.1838 -0.1921 26068TIP3 H134778 6.561 4.255 2.675 0.8221 0.5414 1.0058 26068TIP3 H234779 6.687 4.171 2.682 0.1595 -0.6864 -1.0173 26069TIP3 OH234780 6.969 10.010 1.155 0.3927 -0.1085 -0.4433 26069TIP3 H134781 6.936 9.992 1.067 -1.9490 -0.7686 0.4894 26069TIP3 H234782 6.977 9.924 1.196 0.1694 0.2602 0.4003 26070TIP3 OH234783 5.893 9.286 13.485 -0.0591 0.1010 0.1153 26070TIP3 H134784 5.976 9.263 13.443 0.2828 -0.1042 0.8897 26070TIP3 H234785 5.865 9.205 13.528 -0.7799 0.1052 -0.3277 26071TIP3 OH234786 6.448 8.914 0.477 -0.2968 0.4528 0.0044 26071TIP3 H134787 6.494 8.953 0.551 0.2705 -0.2833 0.0483 26071TIP3 H234788 6.465 8.820 0.485 -2.7685 -0.0123 0.7102 26072TIP3 OH234789 4.273 6.844 13.480 0.7337 0.2650 0.1456 26072TIP3 H134790 4.295 6.898 13.404 0.8112 -0.1152 -0.0998 26072TIP3 H234791 4.356 6.804 13.507 0.4707 -0.6590 -0.3890 26073TIP3 OH234792 10.739 3.862 13.567 -0.0939 -0.3412 -0.1517 26073TIP3 H134793 10.678 3.801 13.610 0.5354 -1.1413 -0.3613 26073TIP3 H234794 10.683 3.919 13.515 -0.8971 0.7699 1.8180 26074TIP3 OH234795 0.411 11.178 1.119 -0.3644 -0.1839 0.1413 26074TIP3 H134796 0.442 11.233 1.047 -0.3127 -0.2653 0.1015 26074TIP3 H234797 0.319 11.203 1.130 -0.1884 0.3229 0.5012 26075TIP3 OH234798 4.137 2.222 3.697 0.0979 0.3474 -0.0134 26075TIP3 H134799 4.182 2.254 3.776 2.0295 -1.8530 -0.1273 26075TIP3 H234800 4.080 2.152 3.728 -1.0797 1.1677 -0.2752 26076TIP3 OH234801 6.403 6.508 3.567 0.4966 -0.5963 0.1131 26076TIP3 H134802 6.479 6.558 3.537 0.4194 -0.3691 0.2954 26076TIP3 H234803 6.328 6.558 3.537 0.4147 -1.0671 -0.4740 26077TIP3 OH234804 2.768 8.647 2.285 -0.2046 -0.0427 -0.2823 26077TIP3 H134805 2.818 8.582 2.334 -0.9919 -0.8976 -0.5804 26077TIP3 H234806 2.808 8.731 2.308 -0.9301 -0.3387 2.2749 26078TIP3 OH234807 4.058 2.623 4.420 -0.0974 0.2185 0.4879 26078TIP3 H134808 4.009 2.579 4.490 -0.7691 -0.0187 -0.1169 26078TIP3 H234809 4.010 2.705 4.406 -0.1302 0.1361 0.1161 26079TIP3 OH234810 3.676 0.479 9.872 0.0833 0.1764 -0.3724 26079TIP3 H134811 3.696 0.570 9.892 1.5733 -0.4792 1.4286 26079TIP3 H234812 3.661 0.438 9.957 1.0455 -1.5931 -0.9955 26080TIP3 OH234813 2.365 5.484 4.219 0.2547 1.0332 -0.1463 26080TIP3 H134814 2.430 5.519 4.279 0.3843 1.1587 -0.3610 26080TIP3 H234815 2.287 5.470 4.274 0.0505 2.0925 -0.1529 26081TIP3 OH234816 7.247 7.300 13.556 -0.2658 -0.0184 0.2549 26081TIP3 H134817 7.178 7.321 13.493 -1.0107 -0.3564 0.9494 26081TIP3 H234818 7.227 7.353 13.633 0.5464 0.2656 0.2799 26082TIP3 OH234819 6.140 4.097 9.109 0.2502 -0.8207 0.2090 26082TIP3 H134820 6.212 4.157 9.132 -0.4154 0.4991 -0.9831 26082TIP3 H234821 6.064 4.133 9.154 -0.1598 -0.7289 -0.5371 26083TIP3 OH234822 6.113 0.614 9.929 -0.1925 -0.2368 -0.8844 26083TIP3 H134823 6.075 0.565 10.001 0.4063 -1.5260 -1.4118 26083TIP3 H234824 6.042 0.622 9.865 -1.1216 2.0265 0.3085 26084TIP3 OH234825 7.735 0.859 4.003 0.2249 -0.2642 0.4937 26084TIP3 H134826 7.679 0.930 3.970 -0.0898 -0.3506 0.8225 26084TIP3 H234827 7.824 0.887 3.984 0.0168 -0.9975 -1.7681 26085TIP3 OH234828 10.132 8.807 4.251 0.1184 0.4551 -0.2045 26085TIP3 H134829 10.138 8.883 4.308 0.6508 0.4163 -0.2039 26085TIP3 H234830 10.140 8.732 4.310 2.1545 0.4169 -0.4533 26086TIP3 OH234831 10.979 2.700 2.832 0.4900 0.4449 0.2229 26086TIP3 H134832 10.997 2.612 2.801 0.0957 0.1701 0.7594 26086TIP3 H234833 11.018 2.703 2.920 -0.6740 0.3538 0.7563 26087TIP3 OH234834 11.483 7.210 11.800 -0.2603 -0.4264 -0.6075 26087TIP3 H134835 11.436 7.293 11.808 -0.4420 -0.6379 0.8429 26087TIP3 H234836 11.527 7.215 11.716 -0.0863 1.2320 -0.4414 26088TIP3 OH234837 4.669 11.247 1.765 -0.3670 -0.7198 0.0584 26088TIP3 H134838 4.715 11.180 1.815 -0.2955 -0.5499 0.2238 26088TIP3 H234839 4.645 11.313 1.830 0.4354 -0.1074 -0.2632 26089TIP3 OH234840 3.402 0.661 4.419 -0.3731 -0.3345 0.0698 26089TIP3 H134841 3.486 0.691 4.454 -1.4236 0.8560 1.7312 26089TIP3 H234842 3.417 0.570 4.393 0.9676 -0.7484 2.0796 26090TIP3 OH234843 4.790 3.049 3.131 -0.0733 -0.2565 0.0996 26090TIP3 H134844 4.838 2.985 3.183 0.1488 -1.4481 -1.4852 26090TIP3 H234845 4.850 3.122 3.121 0.7525 -0.9727 -0.3486 26091TIP3 OH234846 7.931 0.064 12.118 0.4581 -0.2640 0.6991 26091TIP3 H134847 7.876 -0.001 12.162 2.5422 -0.7534 2.8050 26091TIP3 H234848 7.918 0.048 12.025 -2.3693 -0.7714 1.0870 26092TIP3 OH234849 1.509 1.442 12.203 0.3748 0.2806 -0.3256 26092TIP3 H134850 1.551 1.528 12.199 -0.1010 0.7187 2.4037 26092TIP3 H234851 1.418 1.458 12.179 -0.6671 1.3960 3.6512 26093TIP3 OH234852 9.381 1.424 1.259 0.2242 -0.2350 -0.4820 26093TIP3 H134853 9.473 1.449 1.251 0.5562 -0.1994 2.2710 26093TIP3 H234854 9.333 1.503 1.233 1.0468 0.4180 -0.1021 26094TIP3 OH234855 6.068 10.051 13.224 -0.6906 0.2769 1.1462 26094TIP3 H134856 6.053 10.034 13.317 -1.3832 -0.7747 0.8590 26094TIP3 H234857 6.089 10.144 13.220 -0.6004 0.3270 2.3621 26095TIP3 OH234858 1.816 3.152 1.468 0.4428 -0.2814 0.3951 26095TIP3 H134859 1.911 3.161 1.457 0.5805 1.6983 2.3600 26095TIP3 H234860 1.783 3.241 1.458 -1.2371 -0.9632 -0.3342 26096TIP3 OH234861 1.133 10.821 0.278 0.3959 0.0158 0.5172 26096TIP3 H134862 1.062 10.769 0.316 0.5915 -0.9614 -0.3778 26096TIP3 H234863 1.123 10.908 0.315 -1.4559 -0.0218 0.1638 26097TIP3 OH234864 2.885 2.013 3.339 0.0171 -0.1804 -0.1583 26097TIP3 H134865 2.825 2.050 3.404 -0.9711 -1.0920 -0.5063 26097TIP3 H234866 2.827 1.982 3.269 0.9116 -1.0162 -0.5458 26098TIP3 OH234867 3.380 6.116 10.780 -0.1885 0.0587 0.6154 26098TIP3 H134868 3.392 6.173 10.856 -0.3164 1.7894 -0.6302 26098TIP3 H234869 3.445 6.146 10.716 -2.1904 0.8245 -1.1765 26099TIP3 OH234870 10.917 1.842 1.537 -0.4232 -0.5643 -0.1599 26099TIP3 H134871 10.824 1.856 1.524 -0.5496 -0.5417 0.6836 26099TIP3 H234872 10.959 1.920 1.500 -0.7771 -0.3350 -0.0841 26100TIP3 OH234873 11.380 9.054 2.284 0.5701 0.2672 0.2864 26100TIP3 H134874 11.417 9.031 2.199 -0.2897 1.2473 -0.3769 26100TIP3 H234875 11.373 8.971 2.331 -1.3500 -0.6955 -1.5613 26101TIP3 OH234876 1.633 6.629 3.118 0.4932 -0.1916 -0.6596 26101TIP3 H134877 1.584 6.593 3.044 -1.0502 -1.9792 1.1092 26101TIP3 H234878 1.706 6.568 3.131 0.8496 0.2022 -0.8038 26102TIP3 OH234879 10.801 3.910 1.776 0.0706 0.1246 0.2406 26102TIP3 H134880 10.891 3.939 1.786 -0.5896 2.8915 -0.8108 26102TIP3 H234881 10.751 3.969 1.832 -1.0753 -1.7341 1.2592 26103TIP3 OH234882 8.858 3.248 9.790 -0.1699 -0.0098 -0.0850 26103TIP3 H134883 8.806 3.281 9.717 -0.4983 -0.9079 -0.2706 26103TIP3 H234884 8.794 3.213 9.852 0.1598 -0.2008 0.1529 26104TIP3 OH234885 2.984 10.846 13.365 -0.5798 -0.2171 -0.2230 26104TIP3 H134886 3.015 10.789 13.436 3.2971 0.5031 -1.1503 26104TIP3 H234887 2.942 10.919 13.411 0.3538 -0.5624 1.2689 26105TIP3 OH234888 3.422 1.365 3.906 -0.6337 -0.0473 0.0778 26105TIP3 H134889 3.488 1.339 3.970 0.5192 1.6267 -0.3661 26105TIP3 H234890 3.358 1.415 3.957 1.0424 2.5620 -0.2035 26106TIP3 OH234891 7.852 9.427 2.702 0.2167 0.4953 0.6701 26106TIP3 H134892 7.825 9.343 2.664 2.2669 0.1345 -0.1172 26106TIP3 H234893 7.915 9.403 2.769 0.3562 1.3862 0.8620 26107TIP3 OH234894 8.755 2.457 1.931 0.2161 -0.7551 0.0022 26107TIP3 H134895 8.665 2.486 1.922 -0.0305 -1.3445 0.5446 26107TIP3 H234896 8.803 2.536 1.955 -0.0502 -0.3242 -0.8291 26108TIP3 OH234897 8.474 6.320 2.667 0.1558 0.0824 0.2490 26108TIP3 H134898 8.420 6.294 2.742 -0.1664 0.7103 0.2451 26108TIP3 H234899 8.561 6.333 2.704 0.3809 -1.2151 0.2027 26109TIP3 OH234900 2.691 6.109 12.394 0.1302 0.2002 0.3317 26109TIP3 H134901 2.756 6.079 12.330 1.2965 2.1868 0.5061 26109TIP3 H234902 2.743 6.140 12.468 -1.1660 -1.2130 1.9157 26110TIP3 OH234903 2.960 4.264 3.225 -0.1933 -0.1631 -0.1266 26110TIP3 H134904 2.897 4.302 3.287 0.4778 1.2410 -0.2779 26110TIP3 H234905 2.976 4.176 3.259 -0.9530 0.0557 0.8641 26111TIP3 OH234906 8.858 1.729 4.283 0.1445 -0.0498 0.1246 26111TIP3 H134907 8.861 1.634 4.291 0.4895 -0.0845 -0.3719 26111TIP3 H234908 8.922 1.761 4.347 0.4786 -0.1808 -0.1424 26112TIP3 OH234909 6.358 1.041 2.020 0.5879 0.0375 0.2867 26112TIP3 H134910 6.383 0.976 2.086 0.9550 -0.9849 -0.8251 26112TIP3 H234911 6.425 1.032 1.952 -0.2643 0.4748 -0.6246 26113TIP3 OH234912 7.991 7.980 9.705 0.5535 0.0327 -0.0576 26113TIP3 H134913 8.066 8.027 9.668 -0.5883 0.0658 -2.4418 26113TIP3 H234914 8.031 7.921 9.770 2.4117 1.4329 0.1728 26114TIP3 OH234915 3.025 9.165 12.471 -0.2955 0.2980 0.2731 26114TIP3 H134916 2.980 9.216 12.404 -0.6652 -0.6940 -0.2587 26114TIP3 H234917 2.956 9.111 12.509 0.2781 -0.6072 0.0524 26115TIP3 OH234918 5.703 7.018 4.996 0.1021 0.2230 -0.2774 26115TIP3 H134919 5.616 6.981 4.985 0.2085 -0.4653 1.0207 26115TIP3 H234920 5.690 7.112 4.996 -0.7154 0.1172 0.3952 26116TIP3 OH234921 6.358 0.049 4.505 -0.9023 0.4497 0.1859 26116TIP3 H134922 6.444 0.054 4.546 0.7856 -1.5124 -2.7338 26116TIP3 H234923 6.314 -0.023 4.551 -2.2398 3.1437 3.4939 26117TIP3 OH234924 8.567 4.574 3.013 -0.1413 0.0368 -0.5770 26117TIP3 H134925 8.572 4.499 3.072 -1.0046 0.6132 0.2513 26117TIP3 H234926 8.483 4.615 3.032 0.4540 1.4058 -0.7830 26118TIP3 OH234927 6.752 3.636 10.924 0.3363 0.4547 0.3325 26118TIP3 H134928 6.812 3.705 10.895 -0.2538 1.5669 1.6445 26118TIP3 H234929 6.720 3.666 11.009 -0.9115 -0.8481 0.3659 26119TIP3 OH234930 2.503 2.478 0.482 -0.3676 0.1405 -0.2289 26119TIP3 H134931 2.490 2.573 0.484 -1.2710 0.0239 0.0958 26119TIP3 H234932 2.417 2.442 0.504 0.0585 -0.7515 0.0150 26120TIP3 OH234933 0.676 7.779 4.810 0.2835 -0.4914 -0.1761 26120TIP3 H134934 0.754 7.768 4.755 0.5975 2.0030 -0.3312 26120TIP3 H234935 0.603 7.767 4.749 0.5250 -1.6856 -0.2661 26121TIP3 OH234936 8.225 1.364 3.406 -0.1393 -0.8340 -0.2868 26121TIP3 H134937 8.283 1.361 3.330 0.5868 -1.0236 0.2474 26121TIP3 H234938 8.240 1.450 3.444 0.3424 -1.1408 0.2488 26122TIP3 OH234939 8.691 0.979 1.602 0.9224 -0.4652 -0.5921 26122TIP3 H134940 8.734 0.984 1.516 1.0086 -0.6127 -0.5584 26122TIP3 H234941 8.696 1.067 1.637 -1.2689 0.1969 -1.7911 26123TIP3 OH234942 8.476 11.487 1.869 0.3700 -0.2689 -0.5988 26123TIP3 H134943 8.446 11.570 1.905 0.5649 -0.5984 0.3569 26123TIP3 H234944 8.433 11.420 1.922 0.6185 -0.7759 -1.0171 26124TIP3 OH234945 6.538 0.502 3.521 0.3784 0.4481 -0.0531 26124TIP3 H134946 6.450 0.538 3.529 -0.1085 -0.6975 -0.1678 26124TIP3 H234947 6.551 0.451 3.601 0.6006 -0.1140 -0.4463 26125TIP3 OH234948 7.119 6.768 11.851 0.1827 0.7004 0.0518 26125TIP3 H134949 7.112 6.727 11.937 0.4606 0.2498 -0.1411 26125TIP3 H234950 7.040 6.739 11.805 0.9657 -0.6378 -0.5128 26126TIP3 OH234951 5.250 8.173 10.377 0.2029 -0.6024 -0.2677 26126TIP3 H134952 5.168 8.127 10.394 0.4763 -1.7000 -1.7624 26126TIP3 H234953 5.264 8.225 10.456 -2.3091 0.2292 -0.2721 26127TIP3 OH234954 6.911 8.449 10.473 -0.5403 0.0879 0.3871 26127TIP3 H134955 6.923 8.384 10.543 -0.4716 0.9706 1.2094 26127TIP3 H234956 6.832 8.497 10.498 0.1167 1.1586 0.4683 26128TIP3 OH234957 0.918 4.453 2.544 -0.1730 -0.1398 -0.4080 26128TIP3 H134958 0.907 4.416 2.457 -1.1755 -1.2150 0.1469 26128TIP3 H234959 1.012 4.450 2.560 -0.1040 -1.2184 -0.9194 26129TIP3 OH234960 1.313 5.168 2.397 0.7451 -0.1640 -0.4033 26129TIP3 H134961 1.345 5.189 2.309 2.8199 -0.3097 0.2672 26129TIP3 H234962 1.368 5.095 2.426 1.0293 0.7692 1.5401 26130TIP3 OH234963 8.464 2.842 3.876 0.1642 -0.0564 -0.7694 26130TIP3 H134964 8.430 2.799 3.955 -1.0792 2.8527 0.4337 26130TIP3 H234965 8.403 2.816 3.807 -0.8735 0.1489 0.0356 26131TIP3 OH234966 0.133 10.579 3.267 0.1140 -0.2066 0.5791 26131TIP3 H134967 0.091 10.504 3.310 0.0311 0.8808 2.5275 26131TIP3 H234968 0.227 10.558 3.268 0.0040 -0.7443 0.1291 26132TIP3 OH234969 5.240 4.303 3.815 0.0082 0.0116 0.5714 26132TIP3 H134970 5.228 4.354 3.734 0.7206 -0.5040 0.1293 26132TIP3 H234971 5.251 4.369 3.883 2.7190 0.5163 -0.2572 26133TIP3 OH234972 2.621 6.792 13.307 0.0169 0.0884 -0.3894 26133TIP3 H134973 2.563 6.839 13.248 -1.1116 0.1965 0.7681 26133TIP3 H234974 2.686 6.857 13.334 -1.0596 0.7759 0.5789 26134TIP3 OH234975 6.215 4.454 3.233 -0.4090 -0.5785 0.0508 26134TIP3 H134976 6.202 4.403 3.153 -1.0428 -0.5898 0.1532 26134TIP3 H234977 6.225 4.544 3.203 -0.4173 -0.6130 -0.0566 26135TIP3 OH234978 2.456 5.938 12.410 -0.1390 -0.7664 0.1344 26135TIP3 H134979 2.495 5.866 12.458 -0.4905 0.1662 1.9095 26135TIP3 H234980 2.525 6.004 12.405 0.1730 -1.1514 -1.4574 26136TIP3 OH234981 9.702 4.039 0.226 -0.1549 -0.0474 0.0848 26136TIP3 H134982 9.627 4.013 0.281 -1.2517 1.1725 -0.7744 26136TIP3 H234983 9.735 3.956 0.191 -0.7242 -0.6671 0.9562 26137TIP3 OH234984 6.664 10.797 1.219 -0.4927 -0.6308 -0.3323 26137TIP3 H134985 6.671 10.889 1.192 1.4477 -1.2826 -2.3396 26137TIP3 H234986 6.717 10.792 1.299 1.0336 -0.3506 -1.2929 26138TIP3 OH234987 6.037 8.800 13.008 0.1093 0.1723 0.3889 26138TIP3 H134988 6.079 8.740 13.070 -1.1674 0.6575 1.7872 26138TIP3 H234989 6.072 8.886 13.029 -1.8402 0.6750 1.9436 26139TIP3 OH234990 6.585 2.292 11.523 -0.1343 0.2151 -0.9714 26139TIP3 H134991 6.653 2.294 11.590 1.2292 -0.7443 -2.2658 26139TIP3 H234992 6.574 2.199 11.502 -0.5663 0.4892 -2.0329 26140TIP3 OH234993 2.016 7.400 12.612 0.8256 -0.0647 -0.1147 26140TIP3 H134994 1.977 7.400 12.524 1.3699 1.0754 -0.3750 26140TIP3 H234995 2.050 7.489 12.623 -0.5023 0.2678 1.8288 26141TIP3 OH234996 0.294 8.765 12.963 0.8343 -0.0050 0.3594 26141TIP3 H134997 0.347 8.797 12.890 -0.4286 2.5978 0.4886 26141TIP3 H234998 0.218 8.726 12.921 0.4855 0.7800 0.2453 26142TIP3 OH234999 3.700 4.486 2.420 0.3022 -0.0632 -0.6535 26142TIP3 H135000 3.740 4.409 2.460 -0.8074 -0.8160 -0.9477 26142TIP3 H235001 3.766 4.555 2.429 1.2177 -0.9793 -0.1671 26143TIP3 OH235002 8.482 7.120 4.361 -0.3187 -0.1366 0.0065 26143TIP3 H135003 8.455 7.046 4.306 -0.3930 -0.9466 1.1127 26143TIP3 H235004 8.522 7.080 4.438 -0.3775 0.9825 0.6454 26144TIP3 OH235005 9.037 2.822 0.195 0.4513 -0.5100 0.1144 26144TIP3 H135006 8.974 2.875 0.245 -0.3627 -0.1377 -1.2483 26144TIP3 H235007 8.988 2.743 0.172 1.1607 -1.1560 0.7936 26145TIP3 OH235008 5.383 0.900 1.207 -0.1738 0.0625 0.2034 26145TIP3 H135009 5.439 0.901 1.284 -0.9307 -1.2946 0.7900 26145TIP3 H235010 5.295 0.888 1.241 -0.3657 -2.1634 -0.9076 26146TIP3 OH235011 4.458 11.030 3.203 -0.0481 0.2926 -0.1151 26146TIP3 H135012 4.410 11.112 3.215 -1.4875 -0.5127 -0.1464 26146TIP3 H235013 4.550 11.056 3.205 -0.3554 1.5312 2.7490 26147TIP3 OH235014 5.306 0.847 3.844 -0.4926 -0.1520 0.2278 26147TIP3 H135015 5.247 0.861 3.771 1.2566 -3.2311 -1.9959 26147TIP3 H235016 5.392 0.872 3.811 0.1189 0.1049 1.8980 26148TIP3 OH235017 3.442 5.934 10.507 0.1586 0.5152 -0.1536 26148TIP3 H135018 3.370 5.879 10.539 0.4674 -0.5333 -1.1772 26148TIP3 H235019 3.430 6.017 10.552 -0.4525 -0.3060 1.3018 26149TIP3 OH235020 1.960 9.428 12.614 -0.2087 0.0475 -0.7160 26149TIP3 H135021 1.962 9.382 12.698 0.8283 -0.2784 -0.9039 26149TIP3 H235022 2.034 9.391 12.565 0.4559 1.6831 -0.9935 26150TIP3 OH235023 2.693 8.676 8.919 -0.0709 0.1572 0.2307 26150TIP3 H135024 2.736 8.708 8.839 1.1722 0.4831 1.0118 26150TIP3 H235025 2.757 8.618 8.959 -0.9755 -0.5866 0.6240 26151TIP3 OH235026 3.613 8.711 12.642 -0.1435 -0.0832 0.5718 26151TIP3 H135027 3.647 8.761 12.568 0.3302 -2.0954 -0.6532 26151TIP3 H235028 3.540 8.763 12.676 -1.0567 0.4308 -1.9760 26152TIP3 OH235029 4.950 10.597 3.223 -0.5939 0.1664 0.6327 26152TIP3 H135030 4.893 10.646 3.163 -0.5678 -0.3157 0.2119 26152TIP3 H235031 5.038 10.624 3.199 -0.5767 -0.1306 0.3632 26153TIP3 OH235032 9.848 9.432 1.288 0.2955 0.3019 -0.0754 26153TIP3 H135033 9.886 9.519 1.274 0.4386 0.3089 0.3453 26153TIP3 H235034 9.913 9.385 1.341 0.0119 0.0992 0.0988 26154TIP3 OH235035 4.235 2.812 11.609 -0.0602 -0.4576 -0.1545 26154TIP3 H135036 4.190 2.853 11.683 0.2073 0.1233 -0.3179 26154TIP3 H235037 4.165 2.796 11.545 0.1756 1.8925 -1.0737 26155TIP3 OH235038 8.349 5.896 3.481 0.6574 0.0119 0.0019 26155TIP3 H135039 8.261 5.888 3.444 0.7718 2.4049 -0.9633 26155TIP3 H235040 8.407 5.891 3.405 1.0996 1.7847 0.1846 26156TIP3 OH235041 4.770 6.584 0.277 -0.2994 0.4063 -0.2990 26156TIP3 H135042 4.771 6.616 0.187 1.8113 0.6042 -0.2656 26156TIP3 H235043 4.854 6.539 0.287 -0.1770 0.9751 1.7680 26157TIP3 OH235044 10.319 4.470 -0.030 -0.3168 0.4256 0.1984 26157TIP3 H135045 10.378 4.537 0.003 1.4655 -1.5644 1.2937 26157TIP3 H235046 10.263 4.447 0.045 -0.9216 0.6887 -0.1678 26158TIP3 OH235047 4.527 7.762 3.820 -0.2509 0.5505 -0.5700 26158TIP3 H135048 4.570 7.846 3.806 0.1076 0.3949 -0.3964 26158TIP3 H235049 4.595 7.704 3.854 -0.4941 0.1864 -0.6889 26159TIP3 OH235050 7.395 9.746 12.340 -0.0079 -0.5533 -0.1561 26159TIP3 H135051 7.408 9.770 12.248 -1.0193 0.0917 -0.1430 26159TIP3 H235052 7.354 9.823 12.379 -1.2627 -1.4768 0.4128 26160TIP3 OH235053 4.745 4.047 10.615 -0.2348 0.3145 0.2952 26160TIP3 H135054 4.816 4.064 10.553 1.8689 -1.8455 1.9214 26160TIP3 H235055 4.670 4.025 10.560 0.9375 0.5467 -1.4785 26161TIP3 OH235056 4.074 0.352 3.574 0.3542 -0.1111 -0.7974 26161TIP3 H135057 4.035 0.338 3.660 -2.9960 -1.5189 -2.3743 26161TIP3 H235058 4.055 0.272 3.525 1.5870 0.8786 -3.0684 26162TIP3 OH235059 3.379 10.057 2.672 0.0924 -0.5750 0.7255 26162TIP3 H135060 3.345 10.012 2.595 -0.5763 0.2314 0.5466 26162TIP3 H235061 3.349 10.003 2.746 -0.6657 -0.4570 0.5099 26163TIP3 OH235062 9.622 1.287 13.444 0.4099 -0.6762 -0.2297 26163TIP3 H135063 9.555 1.355 13.442 1.0048 -0.0862 -0.5720 26163TIP3 H235064 9.704 1.335 13.462 1.3606 -0.8347 -3.4906 26164TIP3 OH235065 2.422 1.311 9.101 -0.2899 0.1550 -0.1986 26164TIP3 H135066 2.367 1.325 9.178 -0.8737 2.5450 -0.9759 26164TIP3 H235067 2.416 1.392 9.051 -0.8826 -1.6660 -3.3949 26165TIP3 OH235068 4.455 1.444 12.222 0.1140 0.0258 -0.7910 26165TIP3 H135069 4.490 1.532 12.236 0.5284 -0.1685 -0.5765 26165TIP3 H235070 4.360 1.455 12.221 0.1443 0.3787 -0.0854 26166TIP3 OH235071 1.017 9.016 4.084 -0.3907 -0.1688 -0.1909 26166TIP3 H135072 0.966 9.063 4.150 1.7173 2.2389 -0.1566 26166TIP3 H235073 1.079 8.963 4.134 -0.2567 -0.0463 -0.2270 26167TIP3 OH235074 1.859 0.452 2.292 0.7405 0.1835 -0.0456 26167TIP3 H135075 1.850 0.531 2.239 1.0576 -0.1241 -0.5746 26167TIP3 H235076 1.783 0.452 2.349 0.1396 0.2801 -0.8357 26168TIP3 OH235077 9.655 9.713 12.904 0.0931 -0.1612 0.8218 26168TIP3 H135078 9.561 9.706 12.887 -0.1374 -1.9159 2.4946 26168TIP3 H235079 9.667 9.676 12.991 2.6927 -2.8986 -0.4958 26169TIP3 OH235080 4.310 9.371 4.761 0.4546 -0.1600 0.4589 26169TIP3 H135081 4.266 9.427 4.698 1.3194 0.5270 0.4438 26169TIP3 H235082 4.246 9.358 4.832 0.2567 0.8719 0.4782 26170TIP3 OH235083 2.686 0.832 3.434 -0.1365 0.1363 -0.4432 26170TIP3 H135084 2.774 0.815 3.402 -0.2120 0.9613 -1.1388 26170TIP3 H235085 2.629 0.782 3.377 -0.2331 1.1653 -1.2860 26171TIP3 OH235086 1.210 6.819 1.970 0.5254 -0.8153 -0.3080 26171TIP3 H135087 1.195 6.833 1.877 -0.0441 -0.6147 -0.1948 26171TIP3 H235088 1.266 6.892 1.997 1.0713 -1.1279 -0.5808 26172TIP3 OH235089 9.687 11.116 1.486 0.2794 -0.5085 -0.2612 26172TIP3 H135090 9.595 11.134 1.507 -0.6713 -2.7391 -2.0534 26172TIP3 H235091 9.731 11.200 1.495 -2.3174 1.0548 -1.1264 26173TIP3 OH235092 3.931 1.132 4.447 -0.2388 -0.4154 -0.5868 26173TIP3 H135093 3.916 1.226 4.455 -0.2951 -0.5166 0.5639 26173TIP3 H235094 3.857 1.100 4.395 0.2720 0.2956 -1.7995 26174TIP3 OH235095 7.577 8.160 12.199 -0.1993 -0.1464 0.7350 26174TIP3 H135096 7.569 8.108 12.119 0.9577 -1.4658 1.4262 26174TIP3 H235097 7.563 8.250 12.171 -1.9936 -0.7745 -0.5538 26175TIP3 OH235098 2.406 1.862 3.880 0.2103 -0.0217 0.4723 26175TIP3 H135099 2.353 1.791 3.844 2.3454 -1.2541 -0.4726 26175TIP3 H235100 2.414 1.925 3.808 0.6562 -0.2467 0.3146 26176TIP3 OH235101 4.613 10.647 3.589 -0.2864 0.1227 -0.6772 26176TIP3 H135102 4.606 10.551 3.593 0.6421 -0.0312 -1.8307 26176TIP3 H235103 4.524 10.678 3.599 -0.8515 -0.9667 -1.9241 26177TIP3 OH235104 4.121 9.274 11.451 -0.7366 0.4954 0.4289 26177TIP3 H135105 4.138 9.346 11.390 0.9956 -0.2790 -0.0724 26177TIP3 H235106 4.200 9.271 11.506 -1.3511 -0.2016 1.2998 26178TIP3 OH235107 2.646 7.832 3.022 -0.5065 -0.2699 0.1816 26178TIP3 H135108 2.602 7.768 3.078 -1.3825 -0.3711 -0.5939 26178TIP3 H235109 2.602 7.915 3.042 -1.2321 -0.4154 -0.7758 26179TIP3 OH235110 3.243 10.476 9.569 0.2128 -0.3517 -0.0832 26179TIP3 H135111 3.200 10.440 9.491 -0.5739 -1.4058 0.8019 26179TIP3 H235112 3.323 10.425 9.578 1.5761 1.4051 -1.5541 26180TIP3 OH235113 10.680 1.034 11.104 0.3869 0.6086 0.4019 26180TIP3 H135114 10.722 1.105 11.152 -0.0959 1.4049 -0.3053 26180TIP3 H235115 10.670 1.069 11.015 -0.9091 0.1131 0.3263 26181TIP3 OH235116 0.937 1.405 1.119 0.2735 0.5235 0.5842 26181TIP3 H135117 0.853 1.450 1.120 0.2643 0.5064 1.5802 26181TIP3 H235118 0.915 1.312 1.119 0.2983 0.4908 -0.8194 26182TIP3 OH235119 7.287 10.554 3.089 -0.1899 -0.5642 0.1924 26182TIP3 H135120 7.204 10.520 3.055 0.2321 -1.3075 -0.1123 26182TIP3 H235121 7.339 10.572 3.011 -0.2108 0.2783 0.3735 26183TIP3 OH235122 7.713 0.384 9.980 -0.2656 0.1681 -0.7006 26183TIP3 H135123 7.640 0.400 9.921 -2.2034 0.0887 1.5247 26183TIP3 H235124 7.692 0.301 10.023 -0.7398 1.7268 2.4233 26184TIP3 OH235125 3.328 5.683 0.778 0.5192 -0.1086 -0.5253 26184TIP3 H135126 3.277 5.710 0.854 2.2331 -0.3673 0.7947 26184TIP3 H235127 3.332 5.760 0.722 1.1049 0.8256 0.7539 26185TIP3 OH235128 9.517 3.017 8.966 -0.2376 -0.3456 -0.6212 26185TIP3 H135129 9.504 3.016 9.061 -0.7627 0.1703 -0.6858 26185TIP3 H235130 9.612 3.017 8.955 -0.1744 -0.1670 -0.0939 26186TIP3 OH235131 2.142 3.495 2.475 0.1364 0.0093 -0.3355 26186TIP3 H135132 2.178 3.562 2.534 1.0075 0.5928 -1.4918 26186TIP3 H235133 2.066 3.461 2.522 2.3141 -1.5475 2.4009 26187TIP3 OH235134 3.023 8.395 1.148 0.1787 0.6213 -0.6626 26187TIP3 H135135 3.060 8.478 1.178 0.3126 0.9477 -1.6857 26187TIP3 H235136 2.939 8.418 1.108 -1.0174 -0.0778 1.3418 26188TIP3 OH235137 3.757 2.971 3.458 0.4724 -0.4697 -0.0962 26188TIP3 H135138 3.818 2.901 3.437 3.2796 1.1596 2.0149 26188TIP3 H235139 3.805 3.052 3.441 -1.6869 0.9677 0.1798 26189TIP3 OH235140 2.554 11.122 4.097 0.0813 -0.1082 0.1971 26189TIP3 H135141 2.564 11.028 4.112 -2.2524 -1.1731 -3.6401 26189TIP3 H235142 2.635 11.149 4.055 0.3842 -0.5884 0.4616 26190TIP3 OH235143 9.415 5.719 1.206 0.0288 -0.6400 -0.5997 26190TIP3 H135144 9.392 5.700 1.297 -0.9876 1.9451 -0.2371 26190TIP3 H235145 9.358 5.792 1.182 -1.0972 -2.4038 -3.9597 26191TIP3 OH235146 11.598 0.570 3.657 -0.1666 -0.4771 0.1503 26191TIP3 H135147 11.664 0.534 3.716 0.1736 -1.5125 -0.8315 26191TIP3 H235148 11.567 0.495 3.606 -0.6837 0.3310 -0.7669 26192TIP3 OH235149 9.722 4.319 9.291 0.0572 0.5409 -0.2432 26192TIP3 H135150 9.756 4.274 9.213 -1.1495 -0.5629 -0.1757 26192TIP3 H235151 9.627 4.319 9.279 -0.0760 1.4656 0.6529 26193TIP3 OH235152 0.636 4.244 12.582 -0.0137 -0.3651 0.1753 26193TIP3 H135153 0.611 4.172 12.524 3.0157 -2.0028 0.6946 26193TIP3 H235154 0.632 4.322 12.527 -1.8864 -1.1177 -0.8490 26194TIP3 OH235155 4.350 7.963 2.872 0.4425 -0.3053 -0.6772 26194TIP3 H135156 4.397 8.002 2.945 2.3426 -3.0479 -0.2650 26194TIP3 H235157 4.376 7.870 2.873 -1.9275 -1.1322 -2.9230 26195TIP3 OH235158 2.757 9.480 11.837 0.0207 -0.5800 -0.2320 26195TIP3 H135159 2.756 9.416 11.908 -0.5160 0.9241 1.1852 26195TIP3 H235160 2.666 9.509 11.829 0.1665 -0.3400 -1.1744 26196TIP3 OH235161 6.971 9.246 1.499 0.4449 -0.1487 0.6483 26196TIP3 H135162 7.016 9.330 1.503 1.6891 -0.8342 1.5757 26196TIP3 H235163 6.992 9.212 1.412 1.0557 -0.1058 0.7781 26197TIP3 OH235164 3.746 4.625 3.870 -0.3880 -0.0815 0.0318 26197TIP3 H135165 3.670 4.669 3.832 -0.2473 0.3698 0.2785 26197TIP3 H235166 3.812 4.693 3.878 -0.3743 -0.1949 0.9721 26198TIP3 OH235167 5.036 4.723 0.396 -0.1011 -0.1284 0.0720 26198TIP3 H135168 4.954 4.771 0.411 -0.2430 -0.1991 -0.4659 26198TIP3 H235169 5.026 4.642 0.446 -0.4183 -0.2024 -0.1101 26199TIP3 OH235170 6.388 7.941 1.755 0.1684 0.3429 -0.2103 26199TIP3 H135171 6.394 7.975 1.665 -0.6036 -0.5561 -0.6207 26199TIP3 H235172 6.332 7.863 1.747 -0.9413 0.9563 1.2497 26200TIP3 OH235173 10.425 0.821 10.512 0.3364 0.1671 0.9362 26200TIP3 H135174 10.382 0.766 10.578 -2.7386 -0.3857 -1.3205 26200TIP3 H235175 10.374 0.902 10.512 0.7977 0.4696 -0.1589 26201TIP3 OH235176 0.516 8.526 11.533 -0.6790 -0.1630 -0.3031 26201TIP3 H135177 0.515 8.607 11.584 0.5661 0.4844 -1.2545 26201TIP3 H235178 0.533 8.554 11.443 -0.0317 -1.4875 -0.6280 26202TIP3 OH235179 7.333 2.815 3.756 0.8553 -0.0125 -0.0584 26202TIP3 H135180 7.341 2.857 3.671 1.2411 0.5056 0.2270 26202TIP3 H235181 7.399 2.857 3.811 -1.2004 1.6604 1.3065 26203TIP3 OH235182 5.872 6.944 3.422 0.3540 -0.4018 -0.0137 26203TIP3 H135183 5.908 6.863 3.386 1.0530 -0.8300 1.5547 26203TIP3 H235184 5.818 6.979 3.352 1.8789 -1.0224 -1.5755 26204TIP3 OH235185 5.438 2.908 2.547 0.0145 0.0525 -0.2003 26204TIP3 H135186 5.419 2.814 2.548 1.2515 -0.2584 -1.5963 26204TIP3 H235187 5.448 2.929 2.454 -0.7077 1.6891 0.0565 26205TIP3 OH235188 0.026 5.293 13.560 -0.2894 -0.1024 -0.5215 26205TIP3 H135189 -0.014 5.304 13.647 0.3986 0.4815 -0.2672 26205TIP3 H235190 0.017 5.200 13.542 1.8257 -0.7367 1.3296 26206TIP3 OH235191 1.933 9.461 4.739 -0.0374 0.3882 -0.6126 26206TIP3 H135192 1.978 9.446 4.655 -0.4510 -0.2445 -0.7266 26206TIP3 H235193 1.880 9.383 4.752 0.4519 0.2268 0.5196 26207TIP3 OH235194 2.884 0.730 5.243 -0.2880 0.2949 -0.5409 26207TIP3 H135195 2.793 0.758 5.235 -0.2897 0.1028 -1.2683 26207TIP3 H235196 2.879 0.637 5.263 -0.2800 0.7489 1.8045 26208TIP3 OH235197 6.958 2.276 1.711 0.1554 -0.4870 0.2782 26208TIP3 H135198 6.944 2.184 1.733 -1.1284 -0.0944 1.1691 26208TIP3 H235199 6.932 2.283 1.619 0.7962 -1.1112 0.0390 26209TIP3 OH235200 5.914 11.090 4.502 -0.0890 0.4554 -0.2345 26209TIP3 H135201 5.828 11.114 4.537 0.1164 1.9559 -0.7255 26209TIP3 H235202 5.953 11.172 4.474 1.7219 -0.1440 0.4050 26210TIP3 OH235203 6.753 0.498 10.430 0.4032 -0.1362 0.1979 26210TIP3 H135204 6.708 0.550 10.364 -1.3016 -1.4887 0.2201 26210TIP3 H235205 6.715 0.526 10.513 0.4171 -0.5013 0.3302 26211TIP3 OH235206 6.299 3.215 3.340 -0.1313 -0.2006 -0.1282 26211TIP3 H135207 6.321 3.305 3.365 -1.1983 0.4907 -1.5568 26211TIP3 H235208 6.260 3.223 3.253 -0.2932 -2.0537 -0.2621 26212TIP3 OH235209 3.624 0.306 0.869 -0.2283 0.0828 -0.5924 26212TIP3 H135210 3.682 0.239 0.832 -0.1298 -0.9709 1.3314 26212TIP3 H235211 3.571 0.335 0.794 -0.7925 -2.7148 -1.4199 26213TIP3 OH235212 8.197 9.781 9.480 -0.0624 0.2885 -0.3100 26213TIP3 H135213 8.236 9.701 9.445 -0.5702 0.0663 -0.3871 26213TIP3 H235214 8.223 9.849 9.418 -0.8393 -0.0797 -1.0602 26214TIP3 OH235215 6.293 1.455 11.013 -0.7494 0.5200 0.1566 26214TIP3 H135216 6.295 1.403 11.093 -0.7593 -1.6086 -1.1251 26214TIP3 H235217 6.381 1.494 11.008 0.4257 -1.9853 -0.3535 26215TIP3 OH235218 6.695 8.275 4.418 -0.0391 0.6137 -0.3192 26215TIP3 H135219 6.677 8.368 4.407 -0.0969 0.5887 -0.4414 26215TIP3 H235220 6.640 8.248 4.492 0.6252 0.8631 0.2752 26216TIP3 OH235221 6.452 5.688 0.927 0.0700 -0.0007 0.7685 26216TIP3 H135222 6.401 5.609 0.907 -0.1327 0.5793 -1.2835 26216TIP3 H235223 6.543 5.658 0.929 0.0446 -0.2200 -0.5633 26217TIP3 OH235224 10.584 5.705 2.834 -0.0908 -0.3640 -0.2332 26217TIP3 H135225 10.622 5.713 2.746 0.4618 1.8485 0.1497 26217TIP3 H235226 10.491 5.690 2.819 -0.1916 1.0258 -1.2424 26218TIP3 OH235227 1.471 1.719 1.711 -0.4211 -0.0645 0.4771 26218TIP3 H135228 1.478 1.814 1.703 -2.7243 0.1333 0.1321 26218TIP3 H235229 1.462 1.703 1.805 0.7205 -0.0408 0.6062 26219TIP3 OH235230 5.615 6.323 1.394 -1.0082 0.4942 -0.7210 26219TIP3 H135231 5.624 6.369 1.310 -2.3832 0.2651 -1.0118 26219TIP3 H235232 5.568 6.243 1.372 -3.1673 1.3527 0.5526 26220TIP3 OH235233 2.415 1.616 2.255 -0.0755 -0.2068 -0.1708 26220TIP3 H135234 2.506 1.623 2.282 -0.2522 -0.4750 0.5040 26220TIP3 H235235 2.372 1.571 2.328 -1.0609 1.2663 0.1755 26221TIP3 OH235236 4.176 10.766 2.021 -0.2149 0.2156 -0.3712 26221TIP3 H135237 4.204 10.763 1.929 0.6497 1.4291 -0.1721 26221TIP3 H235238 4.258 10.769 2.071 -0.6221 -2.0783 0.5616 26222TIP3 OH235239 10.609 4.379 13.519 0.5792 -0.5928 -0.5931 26222TIP3 H135240 10.641 4.323 13.590 1.3126 -0.6006 -0.9285 26222TIP3 H235241 10.514 4.366 13.520 0.6190 -0.8903 0.1338 26223TIP3 OH235242 6.784 1.080 0.478 0.1521 -0.3983 0.0236 26223TIP3 H135243 6.717 1.051 0.416 0.0515 -0.1010 -0.0071 26223TIP3 H235244 6.858 1.021 0.461 0.7854 0.7868 -1.6387 26224TIP3 OH235245 1.171 9.393 2.390 0.5543 -0.3742 -0.0671 26224TIP3 H135246 1.236 9.326 2.367 -0.2640 -0.5243 -2.2664 26224TIP3 H235247 1.099 9.344 2.429 0.7410 -0.5280 0.0849 26225TIP3 OH235248 1.610 11.037 3.595 -0.3630 -0.1962 -0.4191 26225TIP3 H135249 1.671 10.966 3.615 -0.2409 -0.1625 -0.6635 26225TIP3 H235250 1.657 11.091 3.530 0.7979 1.8143 1.9277 26226TIP3 OH235251 4.840 6.153 4.126 -0.7342 0.6649 -0.2028 26226TIP3 H135252 4.928 6.122 4.148 -1.5165 -0.5569 1.4534 26226TIP3 H235253 4.836 6.150 4.031 1.1373 1.1367 -0.3346 26227TIP3 OH235254 0.058 2.084 0.595 0.5986 -0.4487 0.0269 26227TIP3 H135255 0.142 2.104 0.637 -0.1829 2.0583 0.5529 26227TIP3 H235256 0.074 2.102 0.502 0.8616 -0.8411 -0.0097 26228TIP3 OH235257 11.213 10.369 11.312 0.3360 0.0454 0.0462 26228TIP3 H135258 11.275 10.299 11.335 1.3261 0.1482 -2.0686 26228TIP3 H235259 11.208 10.365 11.217 -3.3561 -0.2792 0.1193 26229TIP3 OH235260 10.042 0.706 3.175 -0.3136 0.4271 -0.1114 26229TIP3 H135261 9.962 0.656 3.157 -0.4317 0.7290 -0.4206 26229TIP3 H235262 10.056 0.694 3.269 0.0817 -0.8202 -0.3091 26230TIP3 OH235263 2.829 9.791 3.174 -0.2596 -0.1254 0.0405 26230TIP3 H135264 2.844 9.696 3.177 -1.3868 -0.3564 -0.8848 26230TIP3 H235265 2.740 9.801 3.207 -0.1802 0.6142 0.0363 26231TIP3 OH235266 3.848 9.692 3.700 0.2669 0.1456 0.7703 26231TIP3 H135267 3.841 9.629 3.773 0.4460 0.6588 1.2375 26231TIP3 H235268 3.942 9.699 3.684 0.1701 -1.4351 -0.8268 26232TIP3 OH235269 1.822 0.671 3.633 -0.0934 0.1151 -0.0064 26232TIP3 H135270 1.840 0.752 3.585 -2.8494 0.3727 -0.7894 26232TIP3 H235271 1.836 0.694 3.725 -0.2674 1.3125 -0.2616 26233TIP3 OH235272 5.950 7.924 1.170 0.6269 0.5721 0.1157 26233TIP3 H135273 6.039 7.958 1.163 -0.3631 3.6229 0.6946 26233TIP3 H235274 5.946 7.886 1.258 1.2530 0.8283 0.2629 26234TIP3 OH235275 7.826 5.199 3.410 -0.0824 0.0427 0.2023 26234TIP3 H135276 7.821 5.167 3.500 -1.9245 -2.7581 -0.7421 26234TIP3 H235277 7.868 5.128 3.362 -1.8873 0.0777 -1.5987 26235TIP3 OH235278 7.230 4.152 12.879 0.1887 0.3701 -0.7063 26235TIP3 H135279 7.180 4.200 12.945 -2.0407 -0.1079 -1.9491 26235TIP3 H235280 7.289 4.096 12.929 -0.7327 0.7334 0.8600 26236TIP3 OH235281 2.561 7.262 0.576 1.0036 0.7297 -0.8046 26236TIP3 H135282 2.604 7.253 0.661 1.2539 1.0218 -0.8970 26236TIP3 H235283 2.529 7.352 0.575 -0.1928 0.3201 -0.4734 26237TIP3 OH235284 6.667 3.538 2.438 0.5093 0.2754 0.2939 26237TIP3 H135285 6.626 3.517 2.522 -0.0480 2.4512 0.6430 26237TIP3 H235286 6.743 3.592 2.461 0.5857 0.5575 -0.5692 26238TIP3 OH235287 7.794 8.585 2.656 -0.1910 -0.7848 0.1902 26238TIP3 H135288 7.750 8.619 2.734 -0.0803 -2.2698 0.9458 26238TIP3 H235289 7.860 8.524 2.691 0.9061 -0.3343 -1.0096 26239TIP3 OH235290 8.085 6.389 2.384 0.9546 0.3883 0.1568 26239TIP3 H135291 8.166 6.391 2.436 0.3018 -1.9127 1.4068 26239TIP3 H235292 8.050 6.302 2.398 -1.4762 1.1236 -0.8242 26240TIP3 OH235293 1.377 5.316 1.817 0.3831 -0.3552 1.0364 26240TIP3 H135294 1.402 5.382 1.752 1.4425 -1.0649 0.6961 26240TIP3 H235295 1.414 5.349 1.899 1.5979 -0.8794 0.7255 26241TIP3 OH235296 7.962 0.221 13.103 -0.4476 0.4958 0.1079 26241TIP3 H135297 7.876 0.181 13.110 -0.8512 1.2846 -0.2436 26241TIP3 H235298 7.982 0.254 13.190 -0.8778 1.0567 -0.0009 26242TIP3 OH235299 9.051 1.979 2.330 -0.4046 0.7455 0.4022 26242TIP3 H135300 9.079 2.008 2.243 1.2094 -0.2546 0.5434 26242TIP3 H235301 9.030 1.886 2.319 1.8378 0.0380 1.4363 26243TIP3 OH235302 4.166 1.185 12.953 0.5542 0.2557 -0.2285 26243TIP3 H135303 4.170 1.245 13.027 0.9774 1.9247 -1.5546 26243TIP3 H235304 4.206 1.232 12.880 -0.0349 -1.2402 -1.6016 26244TIP3 OH235305 8.248 2.135 10.168 -0.0433 0.5072 -0.0109 26244TIP3 H135306 8.342 2.123 10.154 -0.3350 0.1608 -1.8314 26244TIP3 H235307 8.228 2.220 10.129 -0.7098 -0.0301 -0.8767 26245TIP3 OH235308 10.178 4.622 1.655 0.5832 0.3979 -0.0454 26245TIP3 H135309 10.222 4.563 1.716 -1.1814 -1.4988 -0.4900 26245TIP3 H235310 10.136 4.688 1.712 2.3764 1.1407 0.4712 26246TIP3 OH235311 0.433 11.221 3.306 -0.2272 -0.1108 -0.2392 26246TIP3 H135312 0.397 11.145 3.352 0.1319 -0.5512 -0.6864 26246TIP3 H235313 0.357 11.265 3.270 -0.6597 0.8924 1.7224 26247TIP3 OH235314 10.018 4.675 1.050 0.5059 0.3764 -0.2689 26247TIP3 H135315 10.101 4.648 1.090 1.1369 1.6167 -0.7011 26247TIP3 H235316 10.038 4.756 1.003 -0.3888 -0.6188 -2.5010 26248TIP3 OH235317 1.158 6.184 11.713 0.3941 -0.1069 0.6941 26248TIP3 H135318 1.077 6.132 11.709 -0.5164 1.2891 -0.1654 26248TIP3 H235319 1.188 6.187 11.622 0.3175 0.9782 0.6834 26249TIP3 OH235320 4.604 11.544 0.303 0.4316 -0.1052 -0.2653 26249TIP3 H135321 4.566 11.489 0.234 0.2072 -0.2168 -0.0542 26249TIP3 H235322 4.638 11.620 0.256 -1.7027 0.9061 -0.3045 26250TIP3 OH235323 9.466 1.587 10.184 -0.4734 -0.4293 0.4273 26250TIP3 H135324 9.390 1.588 10.242 -1.2155 1.8846 -0.4693 26250TIP3 H235325 9.429 1.577 10.096 0.4990 -1.9134 0.1376 26251TIP3 OH235326 4.721 9.961 12.971 -0.3077 -0.1530 0.5348 26251TIP3 H135327 4.710 9.886 13.031 0.4816 -0.3511 0.4457 26251TIP3 H235328 4.797 10.007 13.005 0.6299 -0.7055 -0.7579 26252TIP3 OH235329 9.512 7.261 0.274 -0.2521 -0.1241 0.3473 26252TIP3 H135330 9.548 7.220 0.195 0.7230 -0.4117 0.9306 26252TIP3 H235331 9.555 7.217 0.347 -0.2931 0.9105 1.0250 26253TIP3 OH235332 4.756 5.346 1.149 -0.6390 0.3585 -0.0799 26253TIP3 H135333 4.772 5.431 1.109 -1.7923 0.8887 0.5428 26253TIP3 H235334 4.721 5.366 1.235 -1.1287 -0.7399 -0.0067 26254TIP3 OH235335 8.583 2.523 3.627 0.4531 0.3821 0.1739 26254TIP3 H135336 8.672 2.531 3.594 0.3256 -0.6420 -0.4562 26254TIP3 H235337 8.576 2.432 3.658 -1.0613 -0.3149 -1.9607 26255TIP3 OH235338 3.785 4.137 13.091 0.2165 0.4219 0.2731 26255TIP3 H135339 3.721 4.097 13.033 0.8015 -0.2452 0.0706 26255TIP3 H235340 3.784 4.230 13.068 0.1812 0.2248 -0.5513 26256TIP3 OH235341 9.786 6.152 2.842 -0.2291 0.1533 -0.4850 26256TIP3 H135342 9.876 6.134 2.816 -0.1645 -1.5107 0.6994 26256TIP3 H235343 9.790 6.162 2.937 -1.1619 1.0061 -0.5259 26257TIP3 OH235344 3.162 3.395 12.649 -0.6229 0.1138 0.1129 26257TIP3 H135345 3.169 3.315 12.597 0.8810 0.8568 -0.9116 26257TIP3 H235346 3.075 3.429 12.628 -0.9049 -0.7537 -0.1834 26258TIP3 OH235347 8.244 6.040 10.107 -0.0689 0.1529 0.0589 26258TIP3 H135348 8.175 6.038 10.173 0.4009 -0.0395 0.5484 26258TIP3 H235349 8.242 6.130 10.073 -0.1320 0.3312 0.5244 26259TIP3 OH235350 3.594 11.633 3.519 -0.0726 0.1006 -0.4366 26259TIP3 H135351 3.685 11.617 3.543 -0.7839 -1.5997 1.3620 26259TIP3 H235352 3.584 11.588 3.435 1.3683 2.5773 -2.0562 26260TIP3 OH235353 0.236 10.196 1.065 -0.4827 -0.3867 0.2573 26260TIP3 H135354 0.165 10.261 1.063 0.0252 0.2013 -1.8081 26260TIP3 H235355 0.312 10.244 1.097 -0.5782 -0.5007 0.6524 26261TIP3 OH235356 7.459 9.691 10.674 0.0335 0.2468 -0.4861 26261TIP3 H135357 7.424 9.765 10.724 0.8076 0.1232 0.2703 26261TIP3 H235358 7.536 9.663 10.724 1.0153 0.3082 -1.9085 26262TIP3 OH235359 7.059 9.228 4.042 -0.0986 -0.0573 -0.1753 26262TIP3 H135360 6.969 9.259 4.051 -1.2311 -2.3789 -2.2908 26262TIP3 H235361 7.053 9.133 4.054 1.9101 -0.3570 -1.1144 26263TIP3 OH235362 1.959 4.580 10.316 0.2346 -0.5775 0.2389 26263TIP3 H135363 1.955 4.559 10.223 0.7507 -1.2666 0.3626 26263TIP3 H235364 2.047 4.553 10.343 0.1293 -0.2834 0.9032 26264TIP3 OH235365 6.328 2.322 2.417 -0.2443 0.1525 -0.6987 26264TIP3 H135366 6.383 2.284 2.348 0.5050 -1.4159 0.6910 26264TIP3 H235367 6.277 2.249 2.451 1.0195 0.3408 1.8654 26265TIP3 OH235368 2.262 7.980 2.498 0.5472 -0.1481 -0.0106 26265TIP3 H135369 2.269 8.050 2.563 0.3780 -1.8287 1.9068 26265TIP3 H235370 2.352 7.954 2.481 0.5310 -0.8134 0.8511 26266TIP3 OH235371 1.556 8.102 2.849 -0.1714 0.1945 -0.1834 26266TIP3 H135372 1.547 8.133 2.940 0.7980 -0.5691 0.1862 26266TIP3 H235373 1.472 8.125 2.808 -1.6663 -1.7202 1.5755 26267TIP3 OH235374 7.206 4.949 1.702 -0.4786 -0.6514 0.2418 26267TIP3 H135375 7.146 4.996 1.758 -0.1675 -0.0138 0.0486 26267TIP3 H235376 7.264 4.902 1.762 1.6048 2.1338 0.6284 26268TIP3 OH235377 1.198 9.678 11.899 1.3960 0.4158 -0.3582 26268TIP3 H135378 1.224 9.595 11.939 0.6006 0.5568 0.5164 26268TIP3 H235379 1.239 9.678 11.813 1.0924 -1.0644 -0.5339 26269TIP3 OH235380 10.055 5.444 2.815 -0.1995 -0.3637 -0.8897 26269TIP3 H135381 10.028 5.511 2.878 1.0640 -0.6620 0.0232 26269TIP3 H235382 10.093 5.374 2.869 1.7692 -0.2285 -1.9902 26270TIP3 OH235383 5.541 11.209 5.074 1.0038 0.1873 -0.3725 26270TIP3 H135384 5.516 11.223 5.166 1.3503 1.0365 -0.3981 26270TIP3 H235385 5.557 11.297 5.040 -0.2139 -0.0276 -1.5767 26271TIP3 OH235386 1.360 3.073 12.833 0.0390 -0.0773 0.7961 26271TIP3 H135387 1.419 3.105 12.901 1.3640 -0.8186 0.0411 26271TIP3 H235388 1.386 2.982 12.820 0.1571 0.1856 -1.0443 26272TIP3 OH235389 2.277 11.173 13.494 -0.2418 0.1342 -0.0676 26272TIP3 H135390 2.276 11.260 13.455 0.1904 -0.8702 -2.4673 26272TIP3 H235391 2.189 11.139 13.480 -0.8764 0.6536 2.1890 26273TIP3 OH235392 4.205 11.016 11.362 0.6094 -0.5049 -0.6241 26273TIP3 H135393 4.187 10.947 11.298 -1.7289 -0.4941 -0.0420 26273TIP3 H235394 4.132 11.012 11.423 0.3903 2.4941 -0.5696 26274TIP3 OH235395 7.588 7.296 3.523 0.0867 0.2858 -0.5060 26274TIP3 H135396 7.522 7.341 3.470 -0.1517 0.4970 -0.0443 26274TIP3 H235397 7.542 7.274 3.604 -0.4042 -2.5995 -1.4600 26275TIP3 OH235398 9.375 3.014 3.766 -0.1032 0.3307 -0.0446 26275TIP3 H135399 9.364 2.948 3.698 2.1430 0.7569 -0.8988 26275TIP3 H235400 9.456 2.989 3.810 0.5019 2.1950 -0.0214 26276TIP3 OH235401 6.334 9.362 2.470 0.6944 -1.0816 -0.4029 26276TIP3 H135402 6.297 9.449 2.463 1.9992 -0.4648 -0.0513 26276TIP3 H235403 6.260 9.305 2.491 -0.2288 -0.1279 -1.0387 26277TIP3 OH235404 8.396 9.257 0.592 -1.0016 0.0527 -0.5986 26277TIP3 H135405 8.451 9.218 0.660 -2.9450 1.0239 1.7039 26277TIP3 H235406 8.356 9.181 0.548 -0.5253 -0.6094 0.0739 26278TIP3 OH235407 4.028 5.865 0.867 -0.1842 -0.4017 0.0930 26278TIP3 H135408 4.060 5.869 0.777 -0.8234 1.6396 -0.0777 26278TIP3 H235409 4.106 5.843 0.919 0.4038 -0.5575 -0.8282 26279TIP3 OH235410 4.146 3.092 5.030 0.0157 -0.1577 -0.0911 26279TIP3 H135411 4.201 3.142 5.089 -0.0806 -0.7123 0.4754 26279TIP3 H235412 4.063 3.141 5.027 -0.3362 -0.6540 1.0291 26280TIP3 OH235413 5.154 6.027 3.262 -0.1344 -0.4149 -0.2152 26280TIP3 H135414 5.170 5.956 3.325 1.8083 0.1195 -0.0680 26280TIP3 H235415 5.162 6.107 3.314 0.9647 0.0176 -1.0187 26281TIP3 OH235416 0.600 0.698 12.757 0.3724 -0.0337 -0.0592 26281TIP3 H135417 0.544 0.729 12.828 1.0375 1.1274 -0.0280 26281TIP3 H235418 0.562 0.614 12.732 -0.1043 -0.2840 1.4043 26282TIP3 OH235419 1.785 0.964 0.015 -0.2631 -0.2498 0.4296 26282TIP3 H135420 1.787 0.869 0.023 -0.5768 -0.1453 2.1411 26282TIP3 H235421 1.844 0.995 0.083 0.9564 0.7789 -1.0261 26283TIP3 OH235422 9.136 11.012 2.473 -0.2353 -0.2647 -0.5167 26283TIP3 H135423 9.125 11.087 2.414 0.0743 -0.7274 -1.1721 26283TIP3 H235424 9.228 11.015 2.500 0.1379 -1.1758 -1.6213 26284TIP3 OH235425 3.372 0.044 1.627 -0.0284 -0.6630 -0.5480 26284TIP3 H135426 3.396 0.024 1.718 -2.2184 -1.5097 -0.1091 26284TIP3 H235427 3.456 0.046 1.580 1.1439 -0.3367 1.4435 26285TIP3 OH235428 11.400 11.208 0.948 0.3850 0.3146 -0.3273 26285TIP3 H135429 11.487 11.245 0.935 1.0337 -0.9925 0.1879 26285TIP3 H235430 11.361 11.263 1.017 1.9238 -0.8361 1.5525 26286TIP3 OH235431 1.030 9.475 9.594 0.5368 0.1463 0.2184 26286TIP3 H135432 1.118 9.447 9.619 0.4301 0.4759 0.9928 26286TIP3 H235433 1.045 9.554 9.541 0.7617 -0.5376 -0.7698 26287TIP3 OH235434 8.972 0.297 11.603 0.1224 0.6662 -0.0932 26287TIP3 H135435 8.917 0.256 11.536 1.0067 1.2152 -1.1863 26287TIP3 H235436 9.023 0.362 11.555 1.9340 -0.0174 0.8107 26288TIP3 OH235437 8.173 1.811 2.823 0.2480 -0.4806 -0.1555 26288TIP3 H135438 8.119 1.819 2.744 2.5517 -0.8417 -1.8936 26288TIP3 H235439 8.216 1.726 2.814 2.6177 0.6197 0.0464 26289TIP3 OH235440 0.096 0.279 2.630 -0.1525 -0.3537 -0.2199 26289TIP3 H135441 0.054 0.257 2.713 0.8911 0.1126 0.4448 26289TIP3 H235442 0.179 0.321 2.654 -0.3724 0.8991 -1.4840 26290TIP3 OH235443 3.557 4.304 12.489 0.3567 -0.5907 -0.5405 26290TIP3 H135444 3.583 4.216 12.517 0.2960 -1.1876 -2.2622 26290TIP3 H235445 3.613 4.322 12.413 0.7803 1.1173 0.1208 26291TIP3 OH235446 9.375 8.924 4.064 -0.3726 0.6356 0.2308 26291TIP3 H135447 9.385 9.019 4.069 0.5333 0.5204 0.6766 26291TIP3 H235448 9.282 8.911 4.044 -0.4008 1.6248 -0.3281 26292TIP3 OH235449 2.498 10.802 2.205 -0.0730 0.3010 0.6467 26292TIP3 H135450 2.443 10.872 2.170 0.8636 0.8549 0.2139 26292TIP3 H235451 2.527 10.754 2.127 0.9781 0.7431 0.7378 26293TIP3 OH235452 9.848 11.444 0.476 -0.2508 -0.2817 0.0382 26293TIP3 H135453 9.857 11.458 0.571 -1.4408 -0.1523 0.1400 26293TIP3 H235454 9.797 11.364 0.468 -1.0244 0.2481 -0.4708 26294TIP3 OH235455 4.719 1.877 1.011 -0.2188 0.0482 -0.2172 26294TIP3 H135456 4.699 1.933 0.936 -1.1930 -1.4636 -1.1370 26294TIP3 H235457 4.664 1.911 1.081 -0.3985 0.5768 -0.6076 26295TIP3 OH235458 11.442 9.976 2.735 -0.8460 -0.0867 0.4967 26295TIP3 H135459 11.375 9.915 2.765 -1.4840 -0.1337 -0.9880 26295TIP3 H235460 11.449 10.040 2.806 -1.3315 -0.9520 1.3525 26296TIP3 OH235461 6.379 1.206 12.869 0.2435 -0.0127 0.6274 26296TIP3 H135462 6.429 1.133 12.833 -0.7411 -1.1961 1.5661 26296TIP3 H235463 6.331 1.168 12.943 -0.3114 1.5851 1.1273 26297TIP3 OH235464 8.851 3.174 4.615 0.0796 0.1910 -0.1024 26297TIP3 H135465 8.918 3.186 4.683 -0.5421 0.3365 0.4859 26297TIP3 H235466 8.872 3.241 4.550 1.9400 -1.2597 -1.1003 26298TIP3 OH235467 5.777 0.521 4.103 0.1587 -0.1800 0.0266 26298TIP3 H135468 5.724 0.449 4.136 -2.5893 1.6330 -0.1367 26298TIP3 H235469 5.754 0.596 4.158 0.1340 1.4338 -2.0549 26299TIP3 OH235470 2.479 10.040 3.430 -0.1995 -0.1784 -0.2431 26299TIP3 H135471 2.532 10.092 3.491 0.3407 0.2004 -1.0255 26299TIP3 H235472 2.503 9.950 3.448 -1.3315 -0.2132 1.3109 26300TIP3 OH235473 7.770 3.098 1.305 -0.1515 -0.3070 -0.4153 26300TIP3 H135474 7.679 3.070 1.301 -0.2809 0.0644 -0.1437 26300TIP3 H235475 7.774 3.154 1.383 0.5285 -1.1188 0.1613 26301TIP3 OH235476 10.548 2.413 2.422 -0.4560 0.1997 0.4705 26301TIP3 H135477 10.555 2.497 2.377 -4.6787 1.3128 1.4065 26301TIP3 H235478 10.498 2.358 2.362 -2.4895 0.3265 1.9126 26302TIP3 OH235479 5.840 9.872 13.105 -0.9292 -0.7572 -0.0684 26302TIP3 H135480 5.821 9.783 13.074 -0.0023 -0.8649 -0.3634 26302TIP3 H235481 5.754 9.911 13.119 -1.4158 -2.3459 1.9869 26303TIP3 OH235482 7.442 1.615 2.826 0.2250 -0.5483 -0.1137 26303TIP3 H135483 7.368 1.633 2.884 -0.1728 2.5240 -1.3574 26303TIP3 H235484 7.402 1.585 2.745 0.5027 -0.8719 -0.1331 26304TIP3 OH235485 1.080 8.073 4.246 0.7882 0.6027 0.3126 26304TIP3 H135486 1.005 8.114 4.289 -1.0911 0.6845 -2.7258 26304TIP3 H235487 1.059 7.980 4.244 -0.4457 0.8377 -2.4182 26305TIP3 OH235488 6.125 8.287 4.310 0.7783 0.3316 0.0099 26305TIP3 H135489 6.077 8.349 4.365 0.1978 -0.6985 0.6973 26305TIP3 H235490 6.099 8.309 4.221 0.2316 0.7797 0.2692 26306TIP3 OH235491 3.253 2.364 11.194 0.3653 -0.5540 -0.1971 26306TIP3 H135492 3.260 2.372 11.289 -1.1440 -1.4331 0.0228 26306TIP3 H235493 3.240 2.453 11.163 3.3554 0.1135 0.0985 26307TIP3 OH235494 0.802 2.786 4.280 0.0631 -0.5351 0.2906 26307TIP3 H135495 0.721 2.832 4.302 -0.3485 -1.4029 0.6503 26307TIP3 H235496 0.850 2.847 4.224 -1.3966 -0.4815 -0.9733 26308TIP3 OH235497 10.161 2.942 2.512 -0.2495 -0.1910 0.4324 26308TIP3 H135498 10.183 2.932 2.604 -1.7170 -1.1736 0.7092 26308TIP3 H235499 10.137 3.034 2.503 1.3769 0.2879 0.6599 26309TIP3 OH235500 6.919 0.167 0.665 -0.0327 0.2842 0.2032 26309TIP3 H135501 6.854 0.176 0.596 1.7757 -1.4849 -1.8921 26309TIP3 H235502 6.951 0.077 0.655 0.6923 0.1338 3.0525 26310TIP3 OH235503 3.178 8.721 13.456 0.1174 -0.1888 -0.6037 26310TIP3 H135504 3.171 8.636 13.499 -0.1257 -0.8118 -1.8229 26310TIP3 H235505 3.139 8.783 13.518 0.2723 -0.9633 0.2879 26311TIP3 OH235506 4.157 3.035 11.834 0.5128 -0.0217 0.4305 26311TIP3 H135507 4.226 3.007 11.894 0.2665 0.2258 0.8331 26311TIP3 H235508 4.178 3.127 11.816 2.7069 -0.9689 -2.7572 26312TIP3 OH235509 4.180 9.323 1.870 0.2857 0.7199 0.3761 26312TIP3 H135510 4.223 9.344 1.787 1.0385 0.7607 0.7664 26312TIP3 H235511 4.191 9.401 1.924 1.8831 -0.1216 1.3386 26313TIP3 OH235512 8.265 2.697 2.989 0.0975 0.4114 -0.7107 26313TIP3 H135513 8.267 2.616 2.938 2.3913 0.9026 -1.5146 26313TIP3 H235514 8.238 2.764 2.927 -0.8672 0.4467 -0.2767 26314TIP3 OH235515 10.339 3.326 2.395 -0.2310 0.3625 0.6270 26314TIP3 H135516 10.405 3.257 2.396 0.6843 1.1624 3.2225 26314TIP3 H235517 10.380 3.398 2.347 -0.6193 -0.3299 -0.7940 26315TIP3 OH235518 7.577 10.067 0.706 -0.3906 -0.3650 -0.3495 26315TIP3 H135519 7.607 10.150 0.742 -0.2111 -0.2569 -0.7373 26315TIP3 H235520 7.496 10.089 0.660 -0.5012 -0.4600 -0.2026 26316TIP3 OH235521 10.225 8.420 9.677 0.3171 0.4204 -0.1435 26316TIP3 H135522 10.249 8.513 9.677 2.7910 -0.1474 0.0755 26316TIP3 H235523 10.307 8.374 9.695 -1.0218 -1.7879 0.7297 26317TIP3 OH235524 8.620 0.954 9.476 -0.0366 -0.2265 0.5621 26317TIP3 H135525 8.568 1.031 9.499 -0.0577 -0.1253 0.1863 26317TIP3 H235526 8.578 0.881 9.521 -0.1573 -0.0546 0.7269 26318TIP3 OH235527 4.392 10.021 1.926 -0.1842 0.4885 -0.1290 26318TIP3 H135528 4.411 9.952 1.990 1.3074 0.1805 -0.8787 26318TIP3 H235529 4.318 9.988 1.876 0.4192 -0.5251 -0.3778 26319TIP3 OH235530 7.500 9.930 4.749 0.1233 0.6214 -0.2125 26319TIP3 H135531 7.462 9.857 4.700 0.3530 0.3217 0.0530 26319TIP3 H235532 7.593 9.928 4.727 -0.2099 2.2305 -1.9814 26320TIP3 OH235533 0.557 5.052 3.411 -0.6001 -0.0330 0.1096 26320TIP3 H135534 0.565 5.132 3.462 -2.7774 -0.0414 0.5412 26320TIP3 H235535 0.596 5.074 3.326 -0.3592 1.1710 0.5109 26321TIP3 OH235536 7.971 4.356 2.327 -0.3782 0.2115 0.1605 26321TIP3 H135537 7.914 4.432 2.316 -0.4933 0.3675 1.5729 26321TIP3 H235538 8.053 4.380 2.284 -0.2594 1.3211 0.9707 26322TIP3 OH235539 0.626 10.463 3.770 0.1051 -0.3150 -0.2350 26322TIP3 H135540 0.622 10.558 3.781 -0.1611 -0.4494 0.8843 26322TIP3 H235541 0.708 10.448 3.722 1.1189 0.3428 1.2173 26323TIP3 OH235542 6.649 0.252 4.065 -0.3533 0.7898 0.3627 26323TIP3 H135543 6.739 0.282 4.070 -0.1752 0.1503 1.2389 26323TIP3 H235544 6.607 0.285 4.144 -0.7387 0.6262 0.2323 26324TIP3 OH235545 1.944 9.685 11.329 0.2966 -0.1542 0.0270 26324TIP3 H135546 1.932 9.765 11.278 -1.9305 -0.3599 0.1332 26324TIP3 H235547 1.942 9.615 11.264 -1.5670 -0.3423 0.2110 26325TIP3 OH235548 0.344 5.765 0.059 0.2059 0.0584 0.3060 26325TIP3 H135549 0.362 5.684 0.107 0.6705 -0.7307 -1.1557 26325TIP3 H235550 0.424 5.782 0.010 -0.2096 0.9246 -0.0788 26326TIP3 OH235551 4.233 1.002 3.916 0.3252 -0.1984 0.5097 26326TIP3 H135552 4.212 0.916 3.951 -0.1054 -0.0832 0.5339 26326TIP3 H235553 4.221 1.062 3.989 -2.3830 0.3033 -0.2534 26327TIP3 OH235554 9.125 0.656 4.022 0.0871 -0.0465 0.0331 26327TIP3 H135555 9.162 0.597 3.956 1.0630 1.4252 -0.7853 26327TIP3 H235556 9.195 0.668 4.086 -0.6344 -0.9443 1.0299 26328TIP3 OH235557 10.282 9.160 13.408 0.3280 0.7173 0.0745 26328TIP3 H135558 10.306 9.252 13.396 1.0381 0.3863 -1.2647 26328TIP3 H235559 10.239 9.158 13.493 0.7108 2.2107 0.3461 26329TIP3 OH235560 10.163 6.487 0.226 0.1449 -0.1395 -0.2120 26329TIP3 H135561 10.205 6.405 0.198 -1.2915 -0.9285 -0.1697 26329TIP3 H235562 10.235 6.544 0.251 1.1687 -1.6945 0.5542 26330TIP3 OH235563 3.799 2.736 12.717 -0.0608 0.2136 -0.2598 26330TIP3 H135564 3.739 2.667 12.748 1.1099 -0.4388 0.6527 26330TIP3 H235565 3.885 2.695 12.720 0.6060 1.5825 -0.1886 26331TIP3 OH235566 6.695 2.457 13.305 -0.3618 -0.2344 -0.0040 26331TIP3 H135567 6.689 2.544 13.345 2.0937 0.6494 -1.3372 26331TIP3 H235568 6.749 2.406 13.366 2.5185 0.8094 -1.4917 26332TIP3 OH235569 7.963 10.914 1.225 -0.1578 0.0661 -0.1618 26332TIP3 H135570 7.896 10.863 1.179 1.1138 0.0209 -2.0568 26332TIP3 H235571 7.995 10.854 1.293 -1.4077 -0.2160 0.2030 26333TIP3 OH235572 10.291 9.579 12.562 0.1980 -0.2998 0.0767 26333TIP3 H135573 10.217 9.565 12.503 -0.3864 -0.5935 0.8580 26333TIP3 H235574 10.368 9.565 12.508 -0.2856 1.3775 -1.0937 26334TIP3 OH235575 4.414 2.902 10.853 -0.2421 -0.2703 0.0981 26334TIP3 H135576 4.480 2.855 10.802 -0.5855 -1.9052 1.0945 26334TIP3 H235577 4.333 2.891 10.804 -0.0567 0.5063 -0.3896 26335TIP3 OH235578 8.441 1.274 4.456 -0.0893 0.1383 -0.0796 26335TIP3 H135579 8.513 1.325 4.418 0.4465 -1.1364 -0.8527 26335TIP3 H235580 8.470 1.183 4.448 -0.2048 -0.2680 2.8625 26336TIP3 OH235581 6.152 1.386 13.092 -0.0704 0.0191 0.2447 26336TIP3 H135582 6.194 1.334 13.161 -0.4857 -1.4524 -0.5674 26336TIP3 H235583 6.089 1.441 13.139 1.9650 1.5034 1.3605 26337TIP3 OH235584 6.859 1.492 4.060 -0.2619 -0.5774 0.3860 26337TIP3 H135585 6.854 1.560 4.126 0.3415 0.0129 -0.1569 26337TIP3 H235586 6.871 1.411 4.109 0.3635 -0.1245 0.9950 26338TIP3 OH235587 6.738 9.228 0.253 -0.6412 -0.4791 -0.8389 26338TIP3 H135588 6.765 9.292 0.319 -0.1194 -1.1447 -0.3995 26338TIP3 H235589 6.792 9.248 0.177 -0.1337 -0.7157 -0.5380 26339TIP3 OH235590 7.514 6.648 13.394 -0.6239 0.2759 -0.8454 26339TIP3 H135591 7.483 6.573 13.444 -1.6376 0.7035 -0.8023 26339TIP3 H235592 7.586 6.684 13.447 0.1928 -0.9179 -1.1009 26340TIP3 OH235593 6.963 1.812 3.704 -0.1755 0.3854 0.3988 26340TIP3 H135594 6.929 1.724 3.720 0.4076 -0.1421 -1.0749 26340TIP3 H235595 7.050 1.812 3.743 1.4355 -1.0466 -2.8648 26341TIP3 OH235596 6.330 2.590 3.756 -0.6231 -0.0027 -0.3089 26341TIP3 H135597 6.241 2.622 3.770 -0.3269 0.9677 -0.5110 26341TIP3 H235598 6.364 2.645 3.685 0.1561 -0.3044 -0.1780 26342TIP3 OH235599 10.392 3.520 12.459 0.7442 -0.2546 0.4850 26342TIP3 H135600 10.401 3.512 12.554 0.2613 -0.3683 0.5221 26342TIP3 H235601 10.311 3.474 12.438 1.7166 -1.7351 -0.1937 26343TIP3 OH235602 6.516 4.374 2.909 0.7600 -0.1191 -0.0869 26343TIP3 H135603 6.569 4.450 2.888 0.3325 0.8122 1.9801 26343TIP3 H235604 6.508 4.375 3.005 -2.3068 -0.6656 -0.2343 26344TIP3 OH235605 9.830 1.491 0.660 0.6735 -0.0928 -0.2169 26344TIP3 H135606 9.869 1.489 0.748 0.8981 -0.7764 -0.3265 26344TIP3 H235607 9.745 1.532 0.673 -0.8744 -3.3278 0.9765 26345TIP3 OH235608 7.334 7.751 2.272 -0.5152 0.1506 -0.4613 26345TIP3 H135609 7.279 7.717 2.201 -0.0839 -0.2628 -0.6045 26345TIP3 H235610 7.408 7.792 2.228 -0.4372 0.2326 -0.2547 26346TIP3 OH235611 8.593 3.626 0.869 0.2384 -0.5241 0.4449 26346TIP3 H135612 8.501 3.632 0.893 0.3555 0.1330 0.7480 26346TIP3 H235613 8.593 3.616 0.774 -0.2144 -2.6797 0.6298 26347TIP3 OH235614 11.040 11.423 11.683 -0.1714 0.2017 0.4043 26347TIP3 H135615 11.073 11.338 11.714 -2.2980 -0.7828 0.1842 26347TIP3 H235616 10.946 11.409 11.673 -0.4229 2.3152 -0.6289 26348TIP3 OH235617 4.538 5.193 12.654 -0.4471 -0.5361 -0.1097 26348TIP3 H135618 4.561 5.143 12.575 -1.4382 -0.3185 -0.5409 26348TIP3 H235619 4.620 5.197 12.703 0.0730 -1.0848 -0.8975 26349TIP3 OH235620 2.635 7.181 0.856 0.0172 -0.1877 -0.2779 26349TIP3 H135621 2.681 7.102 0.885 -0.2888 0.1414 1.2026 26349TIP3 H235622 2.606 7.223 0.938 0.7713 1.8203 -0.9826 26350TIP3 OH235623 0.842 2.238 4.199 0.1416 -0.2061 -0.5224 26350TIP3 H135624 0.867 2.312 4.143 1.5059 -1.2625 -1.3538 26350TIP3 H235625 0.782 2.277 4.263 0.8489 1.6347 -0.9028 26351TIP3 OH235626 8.098 7.664 2.972 0.2435 -0.0144 0.3783 26351TIP3 H135627 8.139 7.654 2.886 1.3320 -1.2516 1.0067 26351TIP3 H235628 8.167 7.699 3.027 -0.8613 2.1630 0.4547 26352TIP3 OH235629 3.322 7.398 9.939 -0.1600 0.0314 0.2240 26352TIP3 H135630 3.343 7.340 9.866 0.6094 -0.9674 1.1951 26352TIP3 H235631 3.234 7.370 9.967 -0.6238 0.6824 -0.5492 26353TIP3 OH235632 10.441 5.511 13.027 0.1102 0.8291 0.4565 26353TIP3 H135633 10.445 5.605 13.007 -0.6883 0.8732 0.4579 26353TIP3 H235634 10.398 5.472 12.951 2.0418 0.1839 -0.3509 26354TIP3 OH235635 3.106 8.212 3.714 0.0342 -0.2858 0.1822 26354TIP3 H135636 3.159 8.229 3.636 1.2361 -0.3973 0.9449 26354TIP3 H235637 3.050 8.289 3.722 2.2226 1.2990 1.0443 26355TIP3 OH235638 8.373 3.029 8.625 -0.3122 0.1613 -0.3972 26355TIP3 H135639 8.326 3.085 8.565 -1.2964 -1.5297 -1.2655 26355TIP3 H235640 8.372 2.942 8.584 -0.0601 -0.8124 1.5292 26356TIP3 OH235641 7.129 10.274 3.657 -0.2119 0.3220 -0.1043 26356TIP3 H135642 7.184 10.198 3.636 -0.0726 0.1894 0.7036 26356TIP3 H235643 7.156 10.341 3.595 -0.2349 -0.2450 -0.7334 26357TIP3 OH235644 9.774 4.845 1.626 -0.3953 0.0328 0.0304 26357TIP3 H135645 9.810 4.760 1.600 -0.8477 -0.1033 -0.1648 26357TIP3 H235646 9.712 4.824 1.696 1.6214 0.5027 2.0803 26358TIP3 OH235647 4.188 1.683 0.965 -0.6367 0.0679 0.5301 26358TIP3 H135648 4.123 1.674 1.035 1.2615 -0.9204 2.2542 26358TIP3 H235649 4.264 1.635 0.997 1.8279 3.1037 -0.3441 26359TIP3 OH235650 5.504 5.940 4.184 -0.4736 0.0539 0.4304 26359TIP3 H135651 5.463 6.026 4.193 0.3441 0.4994 -0.0291 26359TIP3 H235652 5.453 5.896 4.116 -1.9709 -0.5000 1.8349 26360TIP3 OH235653 4.865 11.438 0.125 -0.3278 -0.3194 0.0863 26360TIP3 H135654 4.948 11.460 0.084 0.4599 -1.2629 1.1380 26360TIP3 H235655 4.821 11.380 0.062 -0.2050 0.1769 -0.4650 26361TIP3 OH235656 10.146 4.910 13.506 -0.9593 0.2249 0.0812 26361TIP3 H135657 10.209 4.972 13.542 -2.9907 2.1203 0.6365 26361TIP3 H235658 10.142 4.840 13.571 0.9524 -0.2529 -0.2630 26362TIP3 OH235659 3.779 10.270 1.399 0.0071 0.4312 0.1123 26362TIP3 H135660 3.819 10.355 1.414 -0.7037 0.9547 -0.8361 26362TIP3 H235661 3.688 10.280 1.429 0.4783 -0.6686 2.0296 26363TIP3 OH235662 4.267 0.984 2.017 0.2443 0.1390 0.4625 26363TIP3 H135663 4.173 0.969 2.025 0.3152 -0.9630 -0.5191 26363TIP3 H235664 4.307 0.902 2.044 0.9153 0.4744 0.5010 26364TIP3 OH235665 6.178 1.560 4.258 0.0392 0.3464 0.3450 26364TIP3 H135666 6.254 1.601 4.219 0.3555 -0.1140 0.4702 26364TIP3 H235667 6.133 1.518 4.185 0.9180 -0.9700 0.5262 26365TIP3 OH235668 3.536 3.568 3.375 -0.2697 -0.1467 0.1439 26365TIP3 H135669 3.585 3.646 3.400 3.7034 -2.1379 -0.7054 26365TIP3 H235670 3.519 3.523 3.457 0.7390 -0.1543 0.3585 26366TIP3 OH235671 1.449 2.054 9.875 0.8352 0.0649 -0.5678 26366TIP3 H135672 1.431 2.147 9.891 -2.0372 -0.7947 2.3305 26366TIP3 H235673 1.529 2.036 9.925 0.8994 0.8082 -0.3879 26367TIP3 OH235674 10.707 2.235 11.836 -0.5715 -0.5187 -0.2933 26367TIP3 H135675 10.751 2.316 11.809 0.6002 -0.6611 1.0400 26367TIP3 H235676 10.668 2.201 11.756 0.0849 0.6608 -1.1500 26368TIP3 OH235677 3.383 6.491 3.074 -0.1590 0.1851 -0.0089 26368TIP3 H135678 3.430 6.567 3.107 -1.4081 1.3594 -0.8009 26368TIP3 H235679 3.299 6.492 3.121 -0.2694 -0.6098 -0.1604 26369TIP3 OH235680 3.384 5.703 9.051 0.2947 0.1178 0.2000 26369TIP3 H135681 3.290 5.715 9.038 0.1193 -0.4375 0.9293 26369TIP3 H235682 3.419 5.698 8.962 -0.1739 1.6567 -0.1078 26370TIP3 OH235683 8.870 1.536 1.908 -0.3892 0.0334 -0.0049 26370TIP3 H135684 8.941 1.493 1.860 -0.0114 -0.3290 0.8584 26370TIP3 H235685 8.833 1.598 1.845 1.6405 1.2955 -0.0541 26371TIP3 OH235686 2.841 9.101 0.016 -0.1597 -0.0714 -0.0346 26371TIP3 H135687 2.813 9.133 -0.070 -0.7009 -0.1975 0.0898 26371TIP3 H235688 2.772 9.130 0.076 0.7075 0.8935 0.5317 26372TIP3 OH235689 0.549 3.193 1.103 0.1171 0.5535 -0.1638 26372TIP3 H135690 0.573 3.100 1.097 -1.2930 0.1252 0.4271 26372TIP3 H235691 0.633 3.239 1.107 0.8425 -0.7041 -0.3574 26373TIP3 OH235692 6.706 3.240 2.388 -0.1072 0.2661 -0.5570 26373TIP3 H135693 6.720 3.174 2.320 0.6576 -0.3401 0.1755 26373TIP3 H235694 6.612 3.236 2.406 0.0236 -1.0759 -0.0816 26374TIP3 OH235695 3.762 0.294 1.584 -0.3042 -0.3713 -0.2418 26374TIP3 H135696 3.741 0.386 1.597 3.0222 0.5309 -0.6111 26374TIP3 H235697 3.767 0.258 1.673 -1.2980 -0.1676 -0.0869 26375TIP3 OH235698 3.684 9.459 2.140 0.6298 0.4928 -0.2275 26375TIP3 H135699 3.769 9.426 2.113 0.6637 1.9796 -2.1655 26375TIP3 H235700 3.626 9.382 2.136 1.1325 0.1475 -2.5490 26376TIP3 OH235701 11.401 2.774 4.739 -0.5934 0.0200 0.5748 26376TIP3 H135702 11.332 2.746 4.798 -0.2663 -1.3505 0.3294 26376TIP3 H235703 11.470 2.807 4.797 1.0103 -4.0657 1.2879 26377TIP3 OH235704 6.689 7.502 0.069 -0.3663 0.1282 0.1727 26377TIP3 H135705 6.653 7.563 0.004 -2.1978 -1.1948 -0.1109 26377TIP3 H235706 6.624 7.500 0.139 1.3730 1.2031 1.9502 26378TIP3 OH235707 8.451 6.652 9.368 0.5468 -0.4274 0.0385 26378TIP3 H135708 8.411 6.652 9.455 -1.1149 -0.2250 -0.7087 26378TIP3 H235709 8.390 6.604 9.313 1.8486 -1.0471 -0.9260 26379TIP3 OH235710 11.452 10.391 13.096 0.1340 -0.1300 -0.0222 26379TIP3 H135711 11.419 10.404 13.185 -1.5804 -1.1883 -0.4528 26379TIP3 H235712 11.479 10.478 13.067 -1.2977 0.6212 0.7993 26380TIP3 OH235713 2.408 4.408 13.486 0.5679 -0.1447 -0.1004 26380TIP3 H135714 2.496 4.390 13.519 0.3524 -2.6995 -0.7274 26380TIP3 H235715 2.350 4.385 13.559 0.3590 0.9035 0.0828 26381TIP3 OH235716 6.972 5.705 4.171 0.0110 0.2012 0.0055 26381TIP3 H135717 6.946 5.647 4.242 0.7920 0.1436 0.2498 26381TIP3 H235718 6.891 5.747 4.144 -0.9506 -2.3697 -1.4562 26382TIP3 OH235719 2.436 0.453 12.254 0.3284 -0.9749 -0.7859 26382TIP3 H135720 2.472 0.517 12.192 -0.3759 -0.2027 -0.4281 26382TIP3 H235721 2.509 0.435 12.314 -0.2671 2.0046 1.0818 26383TIP3 OH235722 11.556 2.290 2.262 0.3169 0.1212 0.4216 26383TIP3 H135723 11.641 2.283 2.306 0.4322 -2.0628 -0.0472 26383TIP3 H235724 11.492 2.281 2.332 0.4680 0.6146 0.6282 26384TIP3 OH235725 8.434 6.447 3.986 -0.0551 -0.2303 0.2267 26384TIP3 H135726 8.364 6.512 3.992 0.1993 -0.0167 0.9495 26384TIP3 H235727 8.406 6.375 4.043 0.4159 -0.0381 0.7090 26385TIP3 OH235728 3.654 8.636 5.387 -0.2623 0.3427 -0.1567 26385TIP3 H135729 3.674 8.707 5.327 0.8815 0.6662 0.5845 26385TIP3 H235730 3.559 8.640 5.397 -0.2549 1.5356 -0.4072 26386TIP3 OH235731 0.834 10.177 4.001 -0.7864 0.4870 -0.0818 26386TIP3 H135732 0.859 10.244 3.937 -0.2774 -0.1915 -0.5935 26386TIP3 H235733 0.862 10.094 3.963 -0.5149 0.0643 0.9947 26387TIP3 OH235734 1.149 8.429 5.097 -0.3274 0.6197 -0.0172 26387TIP3 H135735 1.216 8.404 5.160 0.2635 0.2946 -0.7593 26387TIP3 H235736 1.148 8.525 5.099 -0.4792 0.6089 0.6445 26388TIP3 OH235737 5.489 9.040 5.546 -0.3265 0.3005 0.2698 26388TIP3 H135738 5.567 9.056 5.494 -0.9445 -1.9831 -1.5157 26388TIP3 H235739 5.522 9.003 5.628 0.4976 -1.2905 -0.7379 26389TIP3 OH235740 5.594 8.483 13.556 0.0821 0.0379 0.1891 26389TIP3 H135741 5.511 8.529 13.539 0.4247 0.4182 -0.5112 26389TIP3 H235742 5.660 8.534 13.509 1.2809 1.6737 3.3337 26390TIP3 OH235743 6.678 4.079 2.233 -0.8972 -0.0128 0.1526 26390TIP3 H135744 6.696 3.995 2.191 -0.8815 0.6210 -1.1422 26390TIP3 H235745 6.764 4.110 2.261 -0.8908 -0.3714 0.5409 26391TIP3 OH235746 8.762 10.421 13.342 -0.6039 -0.3978 0.3652 26391TIP3 H135747 8.729 10.371 13.267 -0.8530 -1.5398 1.2029 26391TIP3 H235748 8.811 10.356 13.393 0.8484 0.7046 0.4300 26392TIP3 OH235749 8.595 5.260 1.505 0.1421 0.0594 -0.0806 26392TIP3 H135750 8.661 5.192 1.520 0.8836 0.6143 -0.7878 26392TIP3 H235751 8.559 5.278 1.592 0.5297 -0.6389 0.2303 26393TIP3 OH235752 2.519 4.243 1.593 -0.0321 0.1483 0.9330 26393TIP3 H135753 2.554 4.218 1.508 0.5934 -0.1950 1.2806 26393TIP3 H235754 2.595 4.275 1.642 -0.3258 0.0585 1.4590 26394TIP3 OH235755 10.332 2.197 3.297 0.3805 0.1923 0.7571 26394TIP3 H135756 10.425 2.216 3.312 1.7552 -2.7260 -2.4921 26394TIP3 H235757 10.302 2.157 3.379 2.3720 0.0918 1.4931 26395TIP3 OH235758 7.461 11.345 0.869 0.4072 0.6271 0.2766 26395TIP3 H135759 7.377 11.313 0.836 0.0381 -2.3122 3.4711 26395TIP3 H235760 7.437 11.398 0.946 1.4433 2.3164 -0.5016 26396TIP3 OH235761 7.147 4.599 13.059 0.0474 0.3486 -0.1285 26396TIP3 H135762 7.091 4.666 13.100 -0.7465 -0.9329 0.9469 26396TIP3 H235763 7.218 4.586 13.122 0.8563 1.0011 -0.8809 26397TIP3 OH235764 3.860 5.321 2.283 0.0072 -0.2071 -0.1014 26397TIP3 H135765 3.937 5.358 2.240 -2.1393 2.7449 -1.8028 26397TIP3 H235766 3.840 5.243 2.232 -1.1698 1.9961 -3.3380 26398TIP3 OH235767 11.456 1.302 0.098 -0.3700 -0.1456 -0.1346 26398TIP3 H135768 11.497 1.260 0.173 -0.3849 0.5832 0.2917 26398TIP3 H235769 11.401 1.235 0.059 -1.4374 -0.1466 1.3147 26399TIP3 OH235770 1.128 0.603 0.604 -0.6169 -0.0383 0.2283 26399TIP3 H135771 1.064 0.538 0.632 -0.6376 0.3321 1.0738 26399TIP3 H235772 1.183 0.558 0.539 -1.4259 -0.5016 -0.1471 26400TIP3 OH235773 9.640 3.259 3.933 -0.9092 -0.2233 0.1439 26400TIP3 H135774 9.552 3.293 3.954 -1.4117 -1.8006 0.7100 26400TIP3 H235775 9.659 3.197 4.003 0.1049 -0.8890 -0.7015 26401TIP3 OH235776 2.606 8.973 1.170 0.0748 -0.5911 -0.4205 26401TIP3 H135777 2.681 8.964 1.229 0.9413 0.2138 -1.3528 26401TIP3 H235778 2.557 9.048 1.205 -0.0065 -0.7839 -0.1157 26402TIP3 OH235779 7.561 1.658 2.176 0.0871 -0.1093 -0.4201 26402TIP3 H135780 7.591 1.739 2.217 -1.5378 -0.1946 1.0647 26402TIP3 H235781 7.475 1.679 2.140 -0.2162 -1.0843 -0.2891 26403TIP3 OH235782 0.991 2.485 2.533 -0.2275 -0.3177 -0.0010 26403TIP3 H135783 0.961 2.422 2.598 -0.4516 0.4760 0.6653 26403TIP3 H235784 1.086 2.487 2.544 -0.3290 0.3491 0.7966 26404TIP3 OH235785 0.952 5.431 2.416 0.0981 -0.2297 0.2346 26404TIP3 H135786 0.900 5.372 2.362 -0.4297 0.1728 0.2989 26404TIP3 H235787 1.014 5.472 2.355 -2.3227 2.3472 -0.6737 26405TIP3 OH235788 5.665 11.207 4.277 -0.0542 -0.1519 0.4923 26405TIP3 H135789 5.606 11.248 4.214 -0.2582 -1.0428 0.0812 26405TIP3 H235790 5.747 11.196 4.230 0.0877 0.0368 0.6917 26406TIP3 OH235791 11.297 6.203 1.248 0.0918 -0.0449 0.6337 26406TIP3 H135792 11.280 6.223 1.340 -3.0934 0.2592 0.0850 26406TIP3 H235793 11.371 6.258 1.225 -1.9705 3.6126 1.8581 26407TIP3 OH235794 8.347 3.590 1.248 0.0326 -0.1550 0.0711 26407TIP3 H135795 8.332 3.671 1.199 3.1664 -0.6079 -1.8810 26407TIP3 H235796 8.305 3.522 1.195 3.6093 -0.6755 -2.3830 26408TIP3 OH235797 5.846 8.502 10.823 0.1004 -0.2249 -0.2980 26408TIP3 H135798 5.764 8.458 10.844 -0.2229 0.7652 0.5815 26408TIP3 H235799 5.911 8.432 10.817 -0.6988 -0.9611 -0.4926 26409TIP3 OH235800 7.211 9.430 4.117 -0.0258 0.0598 0.6206 26409TIP3 H135801 7.172 9.344 4.104 1.4741 -0.2390 -3.8780 26409TIP3 H235802 7.143 9.492 4.090 -0.1068 0.0836 0.8798 26410TIP3 OH235803 6.750 4.196 12.536 0.4974 0.7094 -0.1033 26410TIP3 H135804 6.792 4.112 12.520 1.0967 0.8710 0.5534 26410TIP3 H235805 6.680 4.201 12.471 -1.8349 -1.8456 1.9587 26411TIP3 OH235806 9.348 7.718 4.344 0.7071 -0.3847 -0.0635 26411TIP3 H135807 9.428 7.739 4.296 0.8411 -0.2235 0.2301 26411TIP3 H235808 9.348 7.777 4.419 1.4531 -1.9075 1.1917 26412TIP3 OH235809 4.602 6.698 9.275 -0.4839 0.7268 0.1453 26412TIP3 H135810 4.588 6.626 9.336 -0.3085 -0.4899 -1.2014 26412TIP3 H235811 4.533 6.761 9.296 -1.8777 -0.7213 0.0829 26413TIP3 OH235812 10.558 1.111 1.888 0.2365 -0.5895 0.2636 26413TIP3 H135813 10.578 1.153 1.972 0.1505 0.6222 -0.2970 26413TIP3 H235814 10.469 1.079 1.897 0.0483 -0.0112 0.4676 26414TIP3 OH235815 9.289 1.310 3.341 -0.1628 -0.0083 -0.0678 26414TIP3 H135816 9.215 1.251 3.329 1.3481 -1.8874 -0.7186 26414TIP3 H235817 9.337 1.274 3.415 0.3164 0.9354 0.0924 26415TIP3 OH235818 2.949 2.178 11.577 -0.8467 0.0519 -0.5966 26415TIP3 H135819 2.972 2.087 11.557 0.3720 0.6360 -2.0750 26415TIP3 H235820 2.879 2.199 11.515 -0.6926 0.3076 -0.6825 26416TIP3 OH235821 1.854 0.089 1.747 0.0980 -0.1874 0.2571 26416TIP3 H135822 1.784 0.094 1.811 0.2441 -1.9107 0.5962 26416TIP3 H235823 1.903 0.170 1.758 0.2007 -0.4845 2.4464 26417TIP3 OH235824 4.627 8.188 0.216 -0.5578 0.0125 -0.3878 26417TIP3 H135825 4.578 8.107 0.201 -0.4849 -0.0386 -0.3518 26417TIP3 H235826 4.621 8.236 0.133 -4.4247 2.0821 0.8339 26418TIP3 OH235827 2.175 3.374 13.240 -0.3095 0.0997 0.2685 26418TIP3 H135828 2.219 3.361 13.156 -2.4794 0.8579 -1.0653 26418TIP3 H235829 2.243 3.355 13.305 1.4237 -0.6233 -1.6178 26419TIP3 OH235830 6.675 9.041 3.116 -0.6137 -0.2407 -0.4066 26419TIP3 H135831 6.581 9.023 3.114 -0.6166 -0.1835 -1.1405 26419TIP3 H235832 6.687 9.112 3.052 -0.0877 -0.1776 -0.2414 26420TIP3 OH235833 1.612 10.183 0.610 0.3020 0.6054 -0.1699 26420TIP3 H135834 1.570 10.169 0.525 -4.5004 -2.0505 2.2190 26420TIP3 H235835 1.662 10.103 0.626 -1.7536 -0.5753 0.7915 26421TIP3 OH235836 4.415 0.332 1.967 0.5366 1.0754 -0.6014 26421TIP3 H135837 4.433 0.376 1.884 2.0465 1.9265 0.1251 26421TIP3 H235838 4.467 0.381 2.031 -1.0334 0.8029 0.9452 26422TIP3 OH235839 3.912 11.247 2.190 -0.0977 -0.0747 -0.1825 26422TIP3 H135840 3.994 11.291 2.214 -0.2577 1.4257 -2.2004 26422TIP3 H235841 3.941 11.171 2.138 0.0282 -0.0391 -0.1643 26423TIP3 OH235842 6.181 4.471 0.133 0.0118 0.6381 0.1757 26423TIP3 H135843 6.241 4.409 0.174 -1.0206 -0.3978 0.1795 26423TIP3 H235844 6.224 4.495 0.050 0.4150 -0.1149 0.1554 26424TIP3 OH235845 5.915 11.043 0.149 0.2544 0.4146 0.0039 26424TIP3 H135846 5.997 10.995 0.131 -0.4269 -0.8526 0.1707 26424TIP3 H235847 5.941 11.113 0.209 1.5038 1.0435 -1.2167 26425TIP3 OH235848 4.119 6.501 11.710 -0.2009 -0.2473 0.2998 26425TIP3 H135849 4.042 6.557 11.721 -1.5608 -1.8247 -0.6706 26425TIP3 H235850 4.162 6.501 11.795 -1.4349 0.4615 0.9412 26426TIP3 OH235851 11.004 8.628 1.408 -0.0082 -0.2432 -0.0167 26426TIP3 H135852 11.093 8.609 1.439 0.3132 1.6099 0.2801 26426TIP3 H235853 11.016 8.674 1.326 -0.4623 3.2626 1.7112 26427TIP3 OH235854 4.316 8.312 1.082 0.7141 0.3560 0.5551 26427TIP3 H135855 4.401 8.287 1.120 0.0376 -1.2409 1.1044 26427TIP3 H235856 4.252 8.281 1.146 -0.3791 -0.5797 -0.9314 26428TIP3 OH235857 4.677 3.462 2.661 1.1950 0.3761 0.4067 26428TIP3 H135858 4.725 3.389 2.699 1.1225 0.1947 0.1552 26428TIP3 H235859 4.738 3.500 2.598 1.1811 0.4428 0.4336 26429TIP3 OH235860 8.483 10.559 4.223 0.1134 -0.3859 0.0674 26429TIP3 H135861 8.516 10.584 4.137 1.3954 0.0223 0.6522 26429TIP3 H235862 8.454 10.641 4.263 -0.0333 -0.5030 0.2049 26430TIP3 OH235863 4.012 5.482 3.686 -0.5537 -0.1488 -0.4643 26430TIP3 H135864 4.087 5.427 3.706 -0.3087 0.9400 1.9014 26430TIP3 H235865 4.032 5.519 3.600 -0.3210 -2.9431 -1.7163 26431TIP3 OH235866 5.722 8.926 0.380 -0.2182 -0.0017 -0.0697 26431TIP3 H135867 5.808 8.894 0.353 -0.4759 -1.1224 0.3879 26431TIP3 H235868 5.692 8.978 0.305 -0.0072 -1.2852 -1.0782 26432TIP3 OH235869 5.513 1.914 2.390 -0.2754 -0.3468 -0.1841 26432TIP3 H135870 5.488 1.910 2.482 0.2994 -1.8110 -0.0641 26432TIP3 H235871 5.547 2.003 2.378 -0.2819 -0.1648 1.0300 26433TIP3 OH235872 10.426 8.025 2.104 -0.7062 -0.1963 -0.3627 26433TIP3 H135873 10.515 7.998 2.083 -0.1046 0.6965 0.9269 26433TIP3 H235874 10.416 8.006 2.198 -2.1571 -1.0324 -0.6549 26434TIP3 OH235875 6.601 7.176 4.765 0.5961 0.6155 -0.1838 26434TIP3 H135876 6.513 7.150 4.792 -0.7155 2.2284 -2.5335 26434TIP3 H235877 6.610 7.266 4.797 0.0630 1.5830 -2.5492 26435TIP3 OH235878 2.675 2.053 0.280 0.1260 -0.3515 -0.2622 26435TIP3 H135879 2.701 1.962 0.267 -1.0255 -0.5519 -1.3505 26435TIP3 H235880 2.707 2.075 0.367 2.4252 -1.0740 -0.8441 26436TIP3 OH235881 9.577 0.069 0.431 -0.0794 0.2175 -0.0680 26436TIP3 H135882 9.647 0.032 0.376 0.0285 -0.5178 0.5461 26436TIP3 H235883 9.623 0.100 0.509 -0.2250 1.3054 -0.3955 26437TIP3 OH235884 2.469 2.863 3.302 0.1390 0.3213 0.3336 26437TIP3 H135885 2.408 2.915 3.249 0.9932 -0.4459 -1.4697 26437TIP3 H235886 2.554 2.876 3.261 0.7297 -0.8577 1.1190 26438TIP3 OH235887 0.561 9.091 12.295 -0.9603 0.2184 0.4421 26438TIP3 H135888 0.548 9.003 12.329 2.6584 -0.3840 0.7569 26438TIP3 H235889 0.527 9.089 12.206 0.2056 -1.9799 -0.0173 26439TIP3 OH235890 2.884 8.991 4.485 -0.1727 -0.0774 -0.2566 26439TIP3 H135891 2.950 8.922 4.474 0.3213 0.7176 -2.9377 26439TIP3 H235892 2.823 8.955 4.549 1.3128 -2.0287 0.1623 26440TIP3 OH235893 1.625 7.545 3.650 -0.1308 -0.0093 -0.1774 26440TIP3 H135894 1.536 7.514 3.665 -0.4802 0.8490 -0.4163 26440TIP3 H235895 1.652 7.500 3.570 -0.2156 -0.5451 0.0913 26441TIP3 OH235896 3.624 1.794 4.451 0.2843 0.0853 0.1133 26441TIP3 H135897 3.569 1.735 4.401 1.7082 -1.5110 0.3462 26441TIP3 H235898 3.614 1.765 4.542 0.1685 0.9128 0.3732 26442TIP3 OH235899 1.640 1.035 2.914 0.2161 -0.4565 0.2765 26442TIP3 H135900 1.605 0.971 2.853 0.6300 0.1245 -0.5780 26442TIP3 H235901 1.646 0.988 2.997 0.1145 -1.3896 -0.2393 26443TIP3 OH235902 10.464 8.368 13.246 -0.6069 0.2170 -0.1568 26443TIP3 H135903 10.519 8.447 13.245 0.9615 -0.7756 1.6891 26443TIP3 H235904 10.400 8.385 13.314 -0.9542 0.3075 -0.5014 26444TIP3 OH235905 1.479 2.500 0.685 -0.2342 0.0522 0.6986 26444TIP3 H135906 1.414 2.541 0.742 0.8652 0.9910 1.3150 26444TIP3 H235907 1.478 2.407 0.710 -0.9453 0.1574 1.0738 26445TIP3 OH235908 1.830 10.185 2.539 0.5840 -0.0505 -0.1767 26445TIP3 H135909 1.857 10.096 2.516 -0.1946 -0.0795 -1.0402 26445TIP3 H235910 1.844 10.235 2.459 2.4020 0.9607 0.7093 26446TIP3 OH235911 7.709 3.625 4.417 0.0233 0.0921 -0.1800 26446TIP3 H135912 7.675 3.704 4.374 0.2613 1.1590 1.5268 26446TIP3 H235913 7.788 3.654 4.463 0.7366 -1.3907 -0.3968 26447TIP3 OH235914 2.930 1.720 10.542 -0.6491 0.3509 -0.6398 26447TIP3 H135915 2.875 1.775 10.486 -0.4250 1.4455 0.1662 26447TIP3 H235916 2.869 1.669 10.594 -0.8990 0.8573 -0.4285 26448TIP3 OH235917 0.035 6.302 3.135 0.9772 0.0064 -0.6379 26448TIP3 H135918 0.027 6.393 3.164 0.4824 -0.0880 -0.4643 26448TIP3 H235919 0.126 6.279 3.155 1.2790 0.6353 -1.2144 26449TIP3 OH235920 5.722 5.874 2.392 -0.0178 -0.2138 -0.0177 26449TIP3 H135921 5.634 5.840 2.380 0.0279 0.1261 -1.4938 26449TIP3 H235922 5.709 5.965 2.419 -0.1138 -0.4944 0.9099 26450TIP3 OH235923 9.593 4.535 1.556 -0.5212 0.3189 0.2053 26450TIP3 H135924 9.511 4.506 1.597 -0.7860 2.0501 0.9563 26450TIP3 H235925 9.572 4.620 1.519 0.7356 0.4112 -0.3151 26451TIP3 OH235926 9.777 10.055 0.320 0.2217 0.1883 0.2190 26451TIP3 H135927 9.848 10.095 0.269 0.2611 0.1209 0.2222 26451TIP3 H235928 9.727 10.130 0.352 -0.5353 0.2115 -0.9543 26452TIP3 OH235929 6.503 1.251 12.285 -0.8025 0.3909 -0.2681 26452TIP3 H135930 6.534 1.164 12.259 -1.0359 0.5625 -1.1706 26452TIP3 H235931 6.499 1.301 12.203 -0.5573 1.2929 0.2510 26453TIP3 OH235932 5.772 5.835 9.950 -0.1141 -0.4140 -0.4820 26453TIP3 H135933 5.805 5.914 9.993 -1.3397 -0.2681 0.2393 26453TIP3 H235934 5.782 5.852 9.857 1.6499 -0.3120 -0.3066 26454TIP3 OH235935 0.374 7.965 2.249 -0.9698 0.3423 -0.1992 26454TIP3 H135936 0.306 8.016 2.206 1.2587 2.0793 -1.9347 26454TIP3 H235937 0.394 8.013 2.330 -0.5246 0.9269 -0.6469 26455TIP3 OH235938 1.019 10.079 3.283 -0.4924 -0.2982 0.5823 26455TIP3 H135939 1.005 10.170 3.257 0.1891 -0.6762 -1.2534 26455TIP3 H235940 0.933 10.049 3.312 -0.9475 0.6494 0.2650 26456TIP3 OH235941 6.913 4.451 1.204 -0.6590 0.1079 -0.5599 26456TIP3 H135942 6.928 4.485 1.116 -0.3792 -1.3389 -1.0977 26456TIP3 H235943 6.825 4.479 1.227 0.0558 2.4038 -0.3695 26457TIP3 OH235944 2.621 0.629 0.532 0.1365 0.0137 0.6500 26457TIP3 H135945 2.579 0.687 0.469 -3.6745 -1.6719 1.3430 26457TIP3 H235946 2.646 0.552 0.482 -0.4835 -0.2460 0.7313 26458TIP3 OH235947 11.381 7.605 0.698 -0.0136 -0.1101 -0.4597 26458TIP3 H135948 11.295 7.566 0.713 0.0782 -0.2934 -0.4084 26458TIP3 H235949 11.421 7.550 0.631 0.4015 -0.5406 0.1290 26459TIP3 OH235950 0.746 4.134 12.815 0.1910 0.0078 -0.2790 26459TIP3 H135951 0.778 4.223 12.827 0.3850 -0.0850 -0.0860 26459TIP3 H235952 0.688 4.139 12.740 -2.8121 1.0794 1.9278 26460TIP3 OH235953 0.949 4.552 13.140 0.1539 -0.3039 -0.4899 26460TIP3 H135954 0.945 4.519 13.230 2.1332 1.3065 0.2751 26460TIP3 H235955 0.967 4.475 13.086 2.1497 -0.9093 0.9176 26461TIP3 OH235956 8.819 2.013 1.522 0.2924 0.6399 0.0616 26461TIP3 H135957 8.775 1.950 1.464 1.9173 -1.4767 1.0463 26461TIP3 H235958 8.907 1.979 1.533 1.0265 2.7434 1.2167 26462TIP3 OH235959 7.910 7.049 10.234 -0.1832 0.3564 0.4959 26462TIP3 H135960 7.892 6.957 10.251 -1.4126 0.2243 -1.3536 26462TIP3 H235961 7.926 7.054 10.140 -0.7097 2.1100 0.4643 26463TIP3 OH235962 8.645 10.361 4.286 0.7188 0.1819 -1.1216 26463TIP3 H135963 8.578 10.297 4.309 -0.3625 0.3431 -3.5963 26463TIP3 H235964 8.596 10.439 4.260 1.8647 0.5126 -2.4033 26464TIP3 OH235965 5.615 2.120 2.732 0.1938 0.7372 0.0053 26464TIP3 H135966 5.673 2.191 2.705 0.2725 1.2688 1.4660 26464TIP3 H235967 5.605 2.132 2.826 0.8807 -1.6670 0.4769 26465TIP3 OH235968 1.930 10.109 3.749 0.1781 0.2180 -0.3815 26465TIP3 H135969 1.889 10.036 3.796 1.1108 -1.0177 -1.3943 26465TIP3 H235970 1.858 10.150 3.701 -0.2481 -0.5192 -0.3939 26466TIP3 OH235971 6.261 4.304 2.809 0.5557 0.2351 -0.0984 26466TIP3 H135972 6.345 4.336 2.843 1.5380 1.0490 -2.9887 26466TIP3 H235973 6.238 4.231 2.866 2.8314 0.4845 1.2564 26467TIP3 OH235974 9.472 7.358 13.213 -0.0685 -0.0655 -0.1022 26467TIP3 H135975 9.471 7.342 13.118 2.3542 0.4022 -0.2764 26467TIP3 H235976 9.467 7.453 13.222 3.2632 0.2295 -0.0489 26468TIP3 OH235977 5.273 6.836 2.225 -0.2238 -0.1404 0.0297 26468TIP3 H135978 5.261 6.747 2.259 -0.1178 0.2062 1.0297 26468TIP3 H235979 5.192 6.882 2.250 -0.1546 0.1205 -0.2255 26469TIP3 OH235980 9.549 9.968 1.116 0.1531 0.3285 -0.1682 26469TIP3 H135981 9.645 9.960 1.110 0.4524 1.6670 1.7130 26469TIP3 H235982 9.534 10.063 1.110 -0.8361 0.3144 1.6154 26470TIP3 OH235983 10.230 2.933 0.876 0.3566 0.1891 0.1257 26470TIP3 H135984 10.223 2.922 0.971 1.7276 1.0650 0.3551 26470TIP3 H235985 10.228 2.844 0.842 0.4701 -0.1731 1.0209 26471TIP3 OH235986 1.153 1.183 10.153 -0.1849 -0.1097 0.3082 26471TIP3 H135987 1.089 1.252 10.136 -0.4727 -0.3945 0.2242 26471TIP3 H235988 1.116 1.105 10.112 0.0579 -0.3556 0.5502 26472TIP3 OH235989 10.653 6.812 13.382 -0.0082 0.2517 1.1542 26472TIP3 H135990 10.617 6.901 13.381 -0.5909 0.0168 1.1309 26472TIP3 H235991 10.716 6.812 13.310 0.1476 0.7084 1.2850 26473TIP3 OH235992 0.000 10.294 1.424 0.0319 0.0888 -0.2183 26473TIP3 H135993 0.090 10.271 1.399 0.3353 0.7495 0.2318 26473TIP3 H235994 -0.003 10.278 1.518 -1.1169 -2.4198 -0.5890 26474TIP3 OH235995 9.869 2.065 3.160 -0.1228 -0.1809 0.7674 26474TIP3 H135996 9.823 1.993 3.116 0.8452 -0.5367 0.3119 26474TIP3 H235997 9.828 2.144 3.126 0.2200 -0.4674 -0.3430 26475TIP3 OH235998 10.170 3.741 3.324 0.4818 -0.4769 -0.2722 26475TIP3 H135999 10.157 3.787 3.241 -0.4709 0.4566 0.3692 26475TIP3 H236000 10.132 3.654 3.310 1.7830 -0.9195 -1.3103 26476TIP3 OH236001 4.494 8.422 2.408 1.0238 -0.4959 -0.3487 26476TIP3 H136002 4.440 8.500 2.392 1.3403 1.0270 4.3082 26476TIP3 H236003 4.433 8.359 2.446 1.5130 -0.9746 -0.3542 26477TIP3 OH236004 7.268 7.917 2.787 -0.4330 0.0463 -0.5688 26477TIP3 H136005 7.244 7.857 2.858 -1.7811 -0.5496 -1.4836 26477TIP3 H236006 7.354 7.886 2.758 -0.6447 -0.7944 -0.3282 26478TIP3 OH236007 5.932 2.175 2.318 0.0784 0.1496 0.0182 26478TIP3 H136008 5.993 2.123 2.265 -0.0226 -1.4027 1.3210 26478TIP3 H236009 5.933 2.131 2.404 -1.0753 1.5236 0.7704 26479TIP3 OH236010 7.623 4.225 3.593 0.4404 0.3959 0.3215 26479TIP3 H136011 7.605 4.316 3.616 0.8025 0.8711 -1.1637 26479TIP3 H236012 7.688 4.230 3.523 1.2424 -1.0543 0.9102 26480TIP3 OH236013 6.885 0.863 2.769 -0.2111 0.0441 0.5800 26480TIP3 H136014 6.926 0.949 2.773 -0.2870 0.0389 1.7666 26480TIP3 H236015 6.847 0.858 2.681 0.9780 0.6680 0.0121 26481TIP3 OH236016 0.467 10.090 4.812 -0.1569 -0.3638 0.1400 26481TIP3 H136017 0.515 10.173 4.811 -0.9032 0.1204 1.3414 26481TIP3 H236018 0.451 10.073 4.905 1.3270 -2.6812 0.0542 26482TIP3 OH236019 9.403 10.453 1.119 -0.2318 -0.5411 -0.0390 26482TIP3 H136020 9.363 10.540 1.128 0.9683 0.1741 -1.2581 26482TIP3 H236021 9.426 10.428 1.208 -1.9127 -0.2830 0.5174 26483TIP3 OH236022 7.992 1.717 3.358 -0.0581 -0.3376 0.2997 26483TIP3 H136023 7.971 1.750 3.271 0.3440 0.2999 0.4409 26483TIP3 H236024 7.909 1.720 3.406 -0.2974 -0.7655 -0.0778 26484TIP3 OH236025 4.900 3.508 3.839 0.8368 0.0462 0.1741 26484TIP3 H136026 4.806 3.494 3.855 0.9701 -1.3719 -0.1783 26484TIP3 H236027 4.902 3.555 3.755 0.4510 -0.6983 -0.2701 26485TIP3 OH236028 6.682 3.709 12.165 0.3738 -0.3983 0.0204 26485TIP3 H136029 6.591 3.704 12.192 0.7077 -1.4244 1.0339 26485TIP3 H236030 6.732 3.715 12.247 1.1815 1.1311 -0.5444 26486TIP3 OH236031 1.003 4.061 2.951 0.2620 0.5238 -0.0401 26486TIP3 H136032 0.966 4.024 3.031 0.7641 -1.2137 -0.5685 26486TIP3 H236033 1.025 3.985 2.897 0.2751 1.6361 -1.6860 26487TIP3 OH236034 11.579 8.756 0.702 -0.4098 0.1138 -0.2330 26487TIP3 H136035 11.545 8.808 0.775 1.8999 -0.8337 1.6374 26487TIP3 H236036 11.572 8.666 0.731 -0.4026 -0.3641 -1.6467 26488TIP3 OH236037 7.665 1.066 3.317 -0.7447 -0.0017 0.2731 26488TIP3 H136038 7.704 1.127 3.254 1.0348 -2.1079 -0.7824 26488TIP3 H236039 7.631 1.123 3.387 2.2944 2.1670 0.2190 26489TIP3 OH236040 3.211 10.860 5.022 0.2141 0.3611 0.3002 26489TIP3 H136041 3.178 10.811 4.947 2.2919 -1.6763 0.5943 26489TIP3 H236042 3.175 10.948 5.012 0.6740 0.2574 -3.2199 26490TIP3 OH236043 0.213 9.223 12.328 0.1109 0.0682 0.5915 26490TIP3 H136044 0.212 9.225 12.232 -0.0866 -0.4421 0.5779 26490TIP3 H236045 0.149 9.155 12.351 -1.5848 1.7332 1.1430 26491TIP3 OH236046 9.830 11.425 0.795 -0.5330 0.1012 -0.1033 26491TIP3 H136047 9.849 11.348 0.850 -0.4444 -1.2266 -1.9102 26491TIP3 H236048 9.907 11.481 0.804 -1.9936 1.8326 4.0426 26492TIP3 OH236049 4.832 10.813 10.988 -0.1371 0.0278 -0.2753 26492TIP3 H136050 4.895 10.810 10.916 0.2109 0.0120 0.0297 26492TIP3 H236051 4.877 10.860 11.058 -0.0702 -0.9023 0.3183 26493TIP3 OH236052 6.804 4.823 1.318 -0.2778 -0.1221 -0.0002 26493TIP3 H136053 6.782 4.903 1.364 -0.8323 -1.1612 1.6347 26493TIP3 H236054 6.897 4.833 1.295 0.0675 0.3831 1.5044 26494TIP3 OH236055 6.338 8.916 5.230 0.0041 0.1405 0.2009 26494TIP3 H136056 6.281 8.987 5.199 1.9683 2.5196 1.6023 26494TIP3 H236057 6.290 8.836 5.210 -1.9388 1.7906 -2.3652 26495TIP3 OH236058 6.128 10.145 12.596 0.4687 0.1516 -0.0864 26495TIP3 H136059 6.102 10.118 12.508 2.0929 -0.1625 -0.5092 26495TIP3 H236060 6.047 10.175 12.637 -0.3437 0.2133 -1.6531 26496TIP3 OH236061 8.397 3.910 1.808 -0.2378 -0.0564 -0.5145 26496TIP3 H136062 8.438 3.843 1.754 -0.0441 -0.3185 -0.0446 26496TIP3 H236063 8.382 3.984 1.749 2.1123 0.5655 -0.4034 26497TIP3 OH236064 9.849 6.717 12.349 -0.6533 0.6196 0.3169 26497TIP3 H136065 9.944 6.732 12.353 -0.5011 0.0263 -0.8113 26497TIP3 H236066 9.811 6.805 12.342 -0.0110 0.7790 -1.9391 26498TIP3 OH236067 0.967 8.303 12.480 0.4793 0.0803 -0.1360 26498TIP3 H136068 0.952 8.307 12.385 -1.3827 -0.9895 0.0584 26498TIP3 H236069 0.958 8.394 12.509 0.3382 0.3181 -0.8957 26499TIP3 OH236070 7.019 4.551 0.972 0.5343 -0.4689 0.5551 26499TIP3 H136071 7.094 4.597 1.010 0.7480 0.4973 -0.9853 26499TIP3 H236072 7.056 4.468 0.940 1.6378 1.0935 -2.6344 26500TIP3 OH236073 1.550 9.330 4.402 -0.4245 0.3616 0.0488 26500TIP3 H136074 1.596 9.312 4.484 -1.8398 0.9741 1.0336 26500TIP3 H236075 1.491 9.255 4.391 0.0533 0.0807 -0.6456 26501TIP3 OH236076 2.046 5.308 2.106 0.1047 -0.2491 0.5383 26501TIP3 H136077 1.988 5.303 2.182 0.7308 -3.4339 0.9334 26501TIP3 H236078 1.987 5.313 2.031 -0.6254 -0.9693 1.0506 26502TIP3 OH236079 9.574 0.854 0.264 0.0483 0.7432 0.5395 26502TIP3 H136080 9.574 0.882 0.173 1.3468 0.4472 0.4277 26502TIP3 H236081 9.482 0.857 0.291 -0.4189 0.2483 -0.9488 26503TIP3 OH236082 5.717 0.625 0.113 0.2286 0.5275 -0.1279 26503TIP3 H136083 5.727 0.540 0.156 -0.7452 0.5633 0.1912 26503TIP3 H236084 5.731 0.606 0.020 0.0677 0.0296 -0.0539 26504TIP3 OH236085 7.688 1.288 10.705 0.2356 -0.9685 -0.0219 26504TIP3 H136086 7.734 1.358 10.750 -1.2681 1.1303 -1.5354 26504TIP3 H236087 7.643 1.239 10.774 -1.0859 1.4311 0.9153 26505TIP3 OH236088 4.330 4.448 3.145 0.2479 -0.2121 -0.0715 26505TIP3 H136089 4.343 4.397 3.225 -0.8146 0.1781 0.3734 26505TIP3 H236090 4.331 4.539 3.174 0.6804 -0.0307 -0.6378 26506TIP3 OH236091 6.699 5.715 1.778 -0.5476 0.3208 -0.3521 26506TIP3 H136092 6.662 5.800 1.752 -0.5105 0.7636 0.9605 26506TIP3 H236093 6.648 5.689 1.854 -0.8233 -1.0564 -0.9754 26507TIP3 OH236094 6.496 9.628 11.064 -0.2968 -0.3746 0.7666 26507TIP3 H136095 6.447 9.614 10.982 0.3616 -1.4189 0.5473 26507TIP3 H236096 6.433 9.674 11.120 -0.7167 0.5021 -0.3619 26508TIP3 OH236097 9.477 2.397 3.604 -0.0907 0.1493 -0.2309 26508TIP3 H136098 9.471 2.346 3.685 1.6551 1.2459 0.6572 26508TIP3 H236099 9.539 2.349 3.549 0.8745 0.8100 0.2493 26509TIP3 OH236100 11.154 11.464 2.882 -0.2513 0.3135 -0.9020 26509TIP3 H136101 11.115 11.543 2.920 -0.7248 0.1152 -0.9634 26509TIP3 H236102 11.151 11.479 2.787 -0.6937 0.0634 -0.9296 26510TIP3 OH236103 6.425 4.141 2.135 -0.4542 0.5707 0.2229 26510TIP3 H136104 6.423 4.225 2.089 -0.4878 0.5365 0.1607 26510TIP3 H236105 6.515 4.133 2.167 -1.1540 1.9784 2.7580 26511TIP3 OH236106 2.163 4.626 0.331 0.2452 -0.3295 -0.3354 26511TIP3 H136107 2.246 4.672 0.319 -1.0132 1.8272 -1.3733 26511TIP3 H236108 2.172 4.546 0.279 1.7850 -0.3683 -0.0736 26512TIP3 OH236109 10.045 5.503 2.531 -0.0434 0.0672 0.0317 26512TIP3 H136110 10.049 5.500 2.627 -0.8095 -0.3217 0.0640 26512TIP3 H236111 9.953 5.523 2.512 0.6786 3.6290 -0.5743 26513TIP3 OH236112 11.295 4.290 11.697 0.0046 0.6916 0.1323 26513TIP3 H136113 11.373 4.255 11.654 -0.6740 -1.4186 0.5533 26513TIP3 H236114 11.321 4.304 11.788 0.4976 2.0943 -0.1989 26514TIP3 OH236115 3.779 2.868 1.318 -0.7585 0.1891 -0.2697 26514TIP3 H136116 3.777 2.779 1.353 -1.5926 -1.1588 -3.4009 26514TIP3 H236117 3.688 2.897 1.319 -0.7362 0.2994 -0.8485 26515TIP3 OH236118 2.509 0.463 11.363 -0.3652 -0.0510 0.0316 26515TIP3 H136119 2.549 0.529 11.307 0.4517 1.2494 2.0383 26515TIP3 H236120 2.414 0.477 11.354 -0.2737 -0.1536 -1.2836 26516TIP3 OH236121 1.800 4.628 4.089 0.3005 0.0091 -0.6976 26516TIP3 H136122 1.793 4.719 4.060 1.2032 0.4191 0.2997 26516TIP3 H236123 1.787 4.633 4.184 1.6184 -0.7184 -0.4545 26517TIP3 OH236124 5.440 6.234 3.319 0.6373 0.6676 -0.5439 26517TIP3 H136125 5.345 6.243 3.327 0.3081 -1.9204 -0.4649 26517TIP3 H236126 5.470 6.210 3.407 0.8227 -1.7003 -1.1642 26518TIP3 OH236127 8.215 4.367 13.085 0.8226 -0.6204 -0.3237 26518TIP3 H136128 8.241 4.458 13.090 0.0619 -0.4464 0.8950 26518TIP3 H236129 8.249 4.327 13.165 0.2764 -1.1575 -0.3457 26519TIP3 OH236130 5.197 1.481 10.903 -0.5144 0.0143 0.3545 26519TIP3 H136131 5.195 1.504 10.996 0.4882 1.7354 0.0045 26519TIP3 H236132 5.220 1.388 10.902 -1.1046 -0.1752 1.8248 26520TIP3 OH236133 6.066 3.044 4.213 -0.7425 -0.4517 0.7099 26520TIP3 H136134 6.064 3.068 4.306 2.0084 -2.8683 1.5764 26520TIP3 H236135 5.978 3.014 4.194 -1.8849 1.8072 1.9376 26521TIP3 OH236136 11.060 6.023 10.173 0.4371 -0.0607 -0.0253 26521TIP3 H136137 11.154 6.041 10.161 0.6232 -0.6891 0.4369 26521TIP3 H236138 11.057 5.949 10.234 -0.3386 -0.7742 -0.8913 26522TIP3 OH236139 3.485 10.330 2.347 -0.2561 0.1085 0.4634 26522TIP3 H136140 3.513 10.369 2.430 0.7120 2.3341 -0.8221 26522TIP3 H236141 3.545 10.366 2.282 -1.6793 -0.6709 -1.3855 26523TIP3 OH236142 1.080 8.804 2.841 0.2356 0.0348 -0.3804 26523TIP3 H136143 1.002 8.801 2.785 0.8539 0.9959 -1.3346 26523TIP3 H236144 1.150 8.769 2.787 0.4018 -1.3305 0.6572 26524TIP3 OH236145 1.728 8.550 4.322 0.2572 -0.4756 -0.2225 26524TIP3 H136146 1.650 8.542 4.377 0.6080 1.8292 0.6867 26524TIP3 H236147 1.694 8.583 4.239 0.3042 1.3287 0.4391 26525TIP3 OH236148 9.740 11.149 10.617 -0.4878 0.6204 0.1985 26525TIP3 H136149 9.710 11.101 10.695 -2.1063 -0.6357 -1.1151 26525TIP3 H236150 9.828 11.179 10.640 -0.1146 -1.4362 1.8032 26526TIP3 OH236151 11.386 3.482 11.720 0.6634 -0.0938 -0.5692 26526TIP3 H136152 11.296 3.449 11.727 0.7572 -0.2514 -0.0712 26526TIP3 H236153 11.439 3.403 11.712 0.7814 -0.0103 -0.6006 26527TIP3 OH236154 4.510 3.270 9.251 -0.0545 0.2529 -0.1791 26527TIP3 H136155 4.561 3.202 9.206 0.0030 0.4826 -0.4677 26527TIP3 H236156 4.468 3.319 9.180 -2.9011 -1.5916 0.0887 26528TIP3 OH236157 10.897 7.155 1.976 -0.2560 -0.4024 0.3465 26528TIP3 H136158 10.902 7.086 2.042 1.5567 -1.2148 -0.5594 26528TIP3 H236159 10.860 7.113 1.899 1.2338 -0.5376 -0.3427 26529TIP3 OH236160 2.676 1.435 10.382 -0.4152 0.5252 -0.2859 26529TIP3 H136161 2.768 1.410 10.383 -0.3470 0.7087 -1.0299 26529TIP3 H236162 2.658 1.455 10.290 -1.6241 -1.1271 -0.4645 26530TIP3 OH236163 3.949 6.373 2.050 -0.2278 0.5941 -0.2097 26530TIP3 H136164 3.994 6.334 1.976 -1.0102 0.0553 -0.4091 26530TIP3 H236165 3.972 6.317 2.124 -0.0898 0.6680 -0.1964 26531TIP3 OH236166 1.112 8.471 11.864 0.0414 -0.1696 -0.1788 26531TIP3 H136167 1.085 8.416 11.790 -0.9225 0.6778 -0.4831 26531TIP3 H236168 1.040 8.533 11.875 0.5082 0.1931 1.0058 26532TIP3 OH236169 9.019 5.620 11.322 0.5681 -0.7491 0.0857 26532TIP3 H136170 8.961 5.558 11.366 0.8082 0.0360 1.5896 26532TIP3 H236171 9.083 5.564 11.277 0.3393 -1.6022 0.7804 26533TIP3 OH236172 4.162 5.894 13.395 0.3336 -0.3765 0.0506 26533TIP3 H136173 4.235 5.914 13.337 1.1093 -1.1647 0.7337 26533TIP3 H236174 4.153 5.972 13.450 0.7722 -0.3385 0.0732 26534TIP3 OH236175 8.311 10.502 1.695 -0.3457 -0.6371 0.3903 26534TIP3 H136176 8.334 10.483 1.604 -0.2860 1.5291 -0.1088 26534TIP3 H236177 8.392 10.535 1.733 -0.7293 -0.1716 0.8130 26535TIP3 OH236178 0.528 11.592 10.239 0.2688 0.0449 -0.3605 26535TIP3 H136179 0.560 11.570 10.151 -0.3139 1.0868 -0.8514 26535TIP3 H236180 0.606 11.585 10.294 0.2403 -2.6894 -0.5228 26536TIP3 OH236181 1.779 1.758 2.768 -0.0316 -0.2159 0.7334 26536TIP3 H136182 1.776 1.827 2.835 0.9624 1.5274 -0.9368 26536TIP3 H236183 1.846 1.787 2.706 -2.1924 -0.7749 -2.0530 26537TIP3 OH236184 9.733 10.577 2.157 -0.0229 0.1745 0.1167 26537TIP3 H136185 9.753 10.647 2.095 -1.4250 0.6530 0.1737 26537TIP3 H236186 9.800 10.510 2.140 -1.0224 -0.2478 -2.7767 26538TIP3 OH236187 5.623 2.985 9.718 -0.2524 0.2887 -0.3866 26538TIP3 H136188 5.577 2.913 9.675 -0.9237 -1.1094 2.4437 26538TIP3 H236189 5.591 2.984 9.808 2.3106 1.9405 0.6550 26539TIP3 OH236190 5.269 7.746 10.760 -0.5255 0.0304 0.6895 26539TIP3 H136191 5.289 7.746 10.853 0.2140 -0.7384 0.5416 26539TIP3 H236192 5.202 7.679 10.750 -1.0407 0.5309 0.7495 26540TIP3 OH236193 5.421 4.760 1.405 0.0482 0.3646 -0.1483 26540TIP3 H136194 5.383 4.685 1.451 1.0009 0.4732 0.8456 26540TIP3 H236195 5.350 4.824 1.400 -0.4031 -0.1059 0.1346 26541TIP3 OH236196 3.213 6.657 2.315 -0.1751 -0.3238 0.4504 26541TIP3 H136197 3.299 6.699 2.319 -0.7082 0.7774 0.8851 26541TIP3 H236198 3.174 6.693 2.235 -0.6570 0.0560 0.8529 26542TIP3 OH236199 5.882 4.185 13.489 0.3362 0.7206 0.4338 26542TIP3 H136200 5.863 4.118 13.423 1.4881 0.7993 -0.0094 26542TIP3 H236201 5.945 4.143 13.548 1.5510 1.5713 -0.1993 26543TIP3 OH236202 9.980 2.453 3.023 0.2516 -0.2200 0.5609 26543TIP3 H136203 10.030 2.386 2.975 -2.6808 -1.5398 -0.9156 26543TIP3 H236204 9.995 2.432 3.115 0.1871 -2.3880 0.1431 26544TIP3 OH236205 4.284 1.419 10.791 -0.3715 0.3205 0.0286 26544TIP3 H136206 4.189 1.430 10.786 -0.5709 -1.4971 -1.5215 26544TIP3 H236207 4.307 1.374 10.709 1.7340 0.1319 0.6632 26545TIP3 OH236208 2.411 1.164 1.892 -0.5295 -0.3262 0.8043 26545TIP3 H136209 2.467 1.150 1.968 1.5802 -1.7591 -0.8832 26545TIP3 H236210 2.471 1.184 1.821 -2.4796 1.8610 -0.3942 26546TIP3 OH236211 6.498 7.854 2.440 -0.3593 0.4700 0.0089 26546TIP3 H136212 6.560 7.800 2.489 -2.0052 -1.8502 -0.3050 26546TIP3 H236213 6.489 7.811 2.355 -0.9384 1.8555 -0.6659 26547TIP3 OH236214 5.361 8.402 3.516 0.5555 -0.1157 -0.1394 26547TIP3 H136215 5.340 8.317 3.477 -1.1248 0.3842 -0.4134 26547TIP3 H236216 5.402 8.451 3.444 0.6958 -0.3960 -0.2506 26548TIP3 OH236217 6.259 9.918 11.783 0.2140 -0.0054 -0.3577 26548TIP3 H136218 6.341 9.939 11.738 0.5446 -0.8565 -0.1863 26548TIP3 H236219 6.286 9.904 11.874 -0.4124 1.5170 0.0944 26549TIP3 OH236220 9.734 3.867 3.962 -0.5790 0.0816 -0.1756 26549TIP3 H136221 9.684 3.914 3.895 -1.6948 0.5487 0.9405 26549TIP3 H236222 9.713 3.912 4.044 1.4355 0.0782 0.4061 26550TIP3 OH236223 10.814 9.690 10.723 -0.2448 0.3190 -0.4848 26550TIP3 H136224 10.776 9.673 10.810 1.9527 1.4522 0.7612 26550TIP3 H236225 10.751 9.748 10.681 -0.7893 0.7086 0.8127 26551TIP3 OH236226 9.285 10.829 4.076 -0.1236 -0.0035 -0.2572 26551TIP3 H136227 9.304 10.915 4.113 1.9379 -0.0348 -1.0801 26551TIP3 H236228 9.197 10.838 4.038 0.7584 2.3979 -2.0194 26552TIP3 OH236229 7.139 1.765 4.378 -0.4366 0.4625 0.1663 26552TIP3 H136230 7.162 1.760 4.470 1.3091 -0.4131 -0.2612 26552TIP3 H236231 7.223 1.769 4.332 -1.2607 1.5538 -1.3692 26553TIP3 OH236232 0.321 7.359 3.312 -0.0734 0.1086 -0.6069 26553TIP3 H136233 0.344 7.279 3.359 0.5393 0.8918 0.4653 26553TIP3 H236234 0.231 7.345 3.282 -0.2526 -0.6534 0.2650 26554TIP3 OH236235 8.926 3.173 11.552 0.0943 -0.2386 0.0495 26554TIP3 H136236 8.868 3.164 11.627 1.6242 0.2647 1.3418 26554TIP3 H236237 8.871 3.152 11.476 -1.2707 -1.5606 1.3488 26555TIP3 OH236238 11.242 3.627 9.824 0.0800 -0.6014 -0.4828 26555TIP3 H136239 11.186 3.569 9.772 0.7632 -0.8980 -0.8988 26555TIP3 H236240 11.319 3.642 9.769 1.4773 -2.0477 0.9684 26556TIP3 OH236241 4.299 8.500 11.746 0.3371 -0.1584 -0.0315 26556TIP3 H136242 4.243 8.565 11.704 -0.2886 -1.7451 -1.8076 26556TIP3 H236243 4.239 8.446 11.797 0.5828 -0.4442 -0.0441 26557TIP3 OH236244 2.796 5.347 9.319 -0.2742 -0.8561 -0.8348 26557TIP3 H136245 2.761 5.433 9.343 2.3276 0.5120 -1.5783 26557TIP3 H236246 2.726 5.306 9.268 -1.5809 0.7719 -0.4515 26558TIP3 OH236247 7.201 11.224 2.298 0.2880 -0.5305 0.0830 26558TIP3 H136248 7.135 11.187 2.357 1.4710 -2.1922 0.4381 26558TIP3 H236249 7.245 11.291 2.351 0.3357 -0.9691 0.6164 26559TIP3 OH236250 1.614 1.987 2.036 -0.4682 0.2603 0.1247 26559TIP3 H136251 1.523 1.983 2.006 -0.9330 3.5710 0.7701 26559TIP3 H236252 1.657 2.044 1.973 0.7621 0.1268 0.8187 26560TIP3 OH236253 9.966 5.087 3.959 -0.2308 -0.0977 -0.9375 26560TIP3 H136254 9.878 5.062 3.930 0.5294 -2.4630 -1.4221 26560TIP3 H236255 9.957 5.101 4.053 -1.0363 -0.8971 -0.8794 26561TIP3 OH236256 11.130 3.386 11.740 -0.4761 -0.1267 0.2314 26561TIP3 H136257 11.102 3.307 11.693 -2.1445 0.2838 0.4843 26561TIP3 H236258 11.110 3.458 11.680 1.0680 0.1419 -0.0147 26562TIP3 OH236259 2.404 0.960 3.477 0.3526 0.5898 -0.2734 26562TIP3 H136260 2.403 0.874 3.435 0.6007 1.0915 -1.3176 26562TIP3 H236261 2.494 0.970 3.508 0.4373 0.6701 -0.5494 26563TIP3 OH236262 8.126 10.627 9.235 -0.4480 -0.2081 -0.4434 26563TIP3 H136263 8.184 10.680 9.290 1.0949 -2.6371 0.4360 26563TIP3 H236264 8.177 10.607 9.157 -0.7691 -0.8440 -0.5008 26564TIP3 OH236265 7.111 1.738 10.910 0.3641 -0.1314 -0.2271 26564TIP3 H136266 7.055 1.690 10.971 2.2970 -0.4064 1.4488 26564TIP3 H236267 7.114 1.827 10.945 1.0590 -0.1589 -0.1933 26565TIP3 OH236268 10.625 8.471 0.811 -0.1184 -0.3105 0.0132 26565TIP3 H136269 10.664 8.412 0.747 3.0547 0.8154 0.7385 26565TIP3 H236270 10.654 8.437 0.896 -3.0744 -0.9588 0.8902 26566TIP3 OH236271 9.723 3.018 4.569 -0.3577 0.5375 0.6639 26566TIP3 H136272 9.682 2.987 4.650 -0.7744 -0.5229 0.0684 26566TIP3 H236273 9.649 3.042 4.513 -0.2220 -1.5393 -0.4774 26567TIP3 OH236274 6.896 8.450 13.060 -0.4476 -0.2999 0.2777 26567TIP3 H136275 6.863 8.413 12.979 -1.1763 1.1987 -0.1620 26567TIP3 H236276 6.827 8.432 13.125 -1.0354 0.6544 -0.0532 26568TIP3 OH236277 3.120 7.664 4.052 0.5500 -0.0403 0.1110 26568TIP3 H136278 3.138 7.570 4.046 1.0756 0.1310 -1.4608 26568TIP3 H236279 3.025 7.670 4.039 0.4702 -0.3718 0.5112 26569TIP3 OH236280 11.201 7.080 4.042 0.2946 -0.6153 -0.2062 26569TIP3 H136281 11.185 7.050 4.131 0.6666 0.0910 0.1124 26569TIP3 H236282 11.268 7.148 4.051 1.8807 -1.9741 -1.2456 26570TIP3 OH236283 6.089 7.467 12.476 0.0183 1.2325 -0.2204 26570TIP3 H136284 6.095 7.471 12.381 -1.2542 0.3792 -0.3512 26570TIP3 H236285 6.176 7.440 12.505 -0.5042 -2.1297 -1.4055 26571TIP3 OH236286 8.209 7.500 4.179 0.0791 0.5093 0.2846 26571TIP3 H136287 8.254 7.450 4.247 0.1131 0.3274 0.1298 26571TIP3 H236288 8.236 7.459 4.097 0.2343 0.8842 0.1429 26572TIP3 OH236289 6.670 0.684 11.723 -0.3031 -0.4163 -0.4273 26572TIP3 H136290 6.672 0.763 11.669 -0.8974 -0.7224 -0.9041 26572TIP3 H236291 6.654 0.613 11.662 -0.1261 -0.8715 0.0463 26573TIP3 OH236292 3.488 1.912 13.367 -0.6599 -0.5738 0.1216 26573TIP3 H136293 3.458 1.925 13.457 0.1828 -1.2379 0.5160 26573TIP3 H236294 3.579 1.884 13.376 -0.4320 -0.2424 -0.9622 26574TIP3 OH236295 8.008 9.839 12.612 -0.3897 0.0861 0.0462 26574TIP3 H136296 7.946 9.766 12.602 -0.4827 0.2290 -0.4176 26574TIP3 H236297 8.092 9.803 12.584 -0.3199 -0.0096 0.3655 26575TIP3 OH236298 10.034 2.473 4.106 -0.6405 -0.2502 -0.1430 26575TIP3 H136299 10.104 2.455 4.168 -0.7659 -1.0163 -0.2145 26575TIP3 H236300 9.979 2.395 4.108 -0.2075 -0.6519 -1.8025 26576TIP3 OH236301 3.133 0.461 9.893 0.1585 0.4593 -0.4817 26576TIP3 H136302 3.093 0.474 9.979 1.2250 0.2096 0.0718 26576TIP3 H236303 3.212 0.411 9.911 1.0277 1.4237 -1.4711 26577TIP3 OH236304 7.761 9.412 12.119 -0.2719 0.6285 -0.4922 26577TIP3 H136305 7.774 9.335 12.063 -0.7725 0.3865 -0.2815 26577TIP3 H236306 7.710 9.472 12.064 -3.7753 -0.9597 0.7927 26578TIP3 OH236307 10.160 4.380 12.385 0.9868 0.3134 0.4966 26578TIP3 H136308 10.098 4.446 12.414 -0.6640 -1.0229 0.1527 26578TIP3 H236309 10.245 4.411 12.416 0.1387 2.1051 1.1238 26579TIP3 OH236310 1.737 3.466 9.591 0.2007 0.4602 -0.4326 26579TIP3 H136311 1.817 3.414 9.604 0.4162 0.9431 0.3003 26579TIP3 H236312 1.678 3.408 9.544 0.2227 -0.6662 0.8583 26580TIP3 OH236313 6.459 5.510 10.553 0.3014 0.2548 0.5924 26580TIP3 H136314 6.389 5.449 10.577 0.3374 0.1655 0.4697 26580TIP3 H236315 6.524 5.457 10.508 0.2317 0.4217 0.2879 26581TIP3 OH236316 0.164 7.542 2.416 -0.0107 0.0580 1.3257 26581TIP3 H136317 0.232 7.588 2.466 0.0766 -0.5611 1.7965 26581TIP3 H236318 0.192 7.451 2.416 0.2613 0.1188 -0.3308 26582TIP3 OH236319 6.338 6.503 2.862 -0.0376 -0.5791 0.2967 26582TIP3 H136320 6.344 6.438 2.932 -0.0732 0.0777 0.9215 26582TIP3 H236321 6.392 6.468 2.792 -1.6780 -2.2943 -0.2035 26583TIP3 OH236322 8.723 9.412 0.097 -0.0811 0.7917 0.9319 26583TIP3 H136323 8.714 9.330 0.144 -0.3754 0.2891 0.0191 26583TIP3 H236324 8.720 9.388 0.005 0.0455 1.7997 0.6466 26584TIP3 OH236325 2.656 8.023 4.755 0.4275 0.7586 0.6744 26584TIP3 H136326 2.642 7.955 4.689 0.7170 1.0591 0.3032 26584TIP3 H236327 2.589 8.089 4.736 1.8376 1.8704 -0.6742 26585TIP3 OH236328 6.055 2.202 3.347 -0.2650 -0.1773 0.1145 26585TIP3 H136329 5.996 2.245 3.285 -0.7682 -0.9768 0.0195 26585TIP3 H236330 6.082 2.271 3.407 0.7833 0.7877 -1.3776 26586TIP3 OH236331 10.071 0.757 13.408 -0.1917 0.3070 0.4549 26586TIP3 H136332 10.091 0.736 13.499 -0.0592 -1.5765 0.0205 26586TIP3 H236333 10.156 0.762 13.365 -0.2938 0.2682 0.2447 26587TIP3 OH236334 4.271 7.680 1.228 -0.0080 0.0088 0.2636 26587TIP3 H136335 4.274 7.624 1.305 -1.7040 -4.6441 -2.6584 26587TIP3 H236336 4.355 7.665 1.185 -0.5841 -0.5453 -0.6868 26588TIP3 OH236337 7.018 6.651 2.927 -0.1070 0.7946 -0.0910 26588TIP3 H136338 7.066 6.579 2.968 -1.5126 0.0814 0.4093 26588TIP3 H236339 6.986 6.704 3.000 1.5609 2.4163 -0.4774 26589TIP3 OH236340 10.183 10.850 0.790 0.2713 0.4940 -0.0014 26589TIP3 H136341 10.134 10.812 0.717 -1.1520 -0.5791 1.4656 26589TIP3 H236342 10.274 10.825 0.772 -0.0003 0.4482 -1.5042 26590TIP3 OH236343 5.658 3.588 4.514 -0.1274 0.2109 -0.0395 26590TIP3 H136344 5.598 3.565 4.443 -2.0713 1.8887 0.9589 26590TIP3 H236345 5.642 3.521 4.580 -0.1482 0.0675 -0.1876 26591TIP3 OH236346 10.489 3.485 1.230 0.0247 -0.3131 0.4234 26591TIP3 H136347 10.449 3.513 1.312 1.8127 1.8323 0.6580 26591TIP3 H236348 10.559 3.425 1.258 1.0019 0.8535 0.5806 26592TIP3 OH236349 3.015 10.405 5.289 -0.0800 -0.4990 0.6372 26592TIP3 H136350 2.961 10.468 5.242 0.3086 0.6925 1.7340 26592TIP3 H236351 3.075 10.458 5.341 -0.4108 -1.7386 2.3894 26593TIP3 OH236352 3.268 8.196 0.281 0.1229 0.3611 1.1530 26593TIP3 H136353 3.268 8.101 0.270 -0.8512 0.4882 -0.3380 26593TIP3 H236354 3.204 8.213 0.350 -1.4952 0.0256 -0.2030 26594TIP3 OH236355 5.704 5.002 2.212 0.1559 -0.2680 0.8375 26594TIP3 H136356 5.684 4.948 2.289 1.7621 -1.3263 0.5552 26594TIP3 H236357 5.794 5.030 2.225 -0.5407 2.1690 0.8086 26595TIP3 OH236358 7.310 1.883 1.366 0.0549 0.0232 0.2695 26595TIP3 H136359 7.392 1.932 1.366 -0.0909 0.2926 -0.8537 26595TIP3 H236360 7.302 1.851 1.276 -0.2823 -1.3479 0.7735 26596TIP3 OH236361 1.215 10.476 5.019 -0.1298 -0.1963 0.3563 26596TIP3 H136362 1.234 10.511 5.106 0.7325 -0.2345 0.1902 26596TIP3 H236363 1.126 10.506 5.000 -0.3427 -0.2309 1.2710 26597TIP3 OH236364 8.997 3.174 2.509 -0.2253 0.0836 0.4500 26597TIP3 H136365 8.996 3.238 2.438 0.9862 -1.8543 -1.4351 26597TIP3 H236366 8.925 3.115 2.490 -0.5456 0.1116 1.4726 26598TIP3 OH236367 5.604 10.144 13.427 0.3116 0.4063 -0.2714 26598TIP3 H136368 5.690 10.182 13.412 0.6039 -0.1949 -0.1718 26598TIP3 H236369 5.556 10.210 13.477 1.0913 0.3130 0.6271 26599TIP3 OH236370 2.649 10.599 0.516 0.4573 0.0268 0.6590 26599TIP3 H136371 2.738 10.616 0.546 -0.0574 -0.9291 2.9928 26599TIP3 H236372 2.628 10.672 0.459 3.1432 -0.3615 -0.9928 26600TIP3 OH236373 8.988 4.282 8.710 1.2135 0.0117 -0.7845 26600TIP3 H136374 8.931 4.208 8.687 1.1357 -0.2910 0.3573 26600TIP3 H236375 9.021 4.313 8.625 0.3944 -0.6396 -1.3661 26601TIP3 OH236376 5.729 8.071 3.341 -0.0610 0.1019 0.3969 26601TIP3 H136377 5.690 8.021 3.269 0.8448 -0.9002 0.5744 26601TIP3 H236378 5.655 8.093 3.398 -0.5992 -0.2672 -0.1435 26602TIP3 OH236379 7.912 4.446 3.986 -0.3112 0.2120 -0.0680 26602TIP3 H136380 7.993 4.496 4.001 -0.3040 0.0464 0.4612 26602TIP3 H236381 7.890 4.411 4.072 -0.5419 -0.3586 -0.3592 26603TIP3 OH236382 3.440 11.365 3.111 0.2564 0.0515 0.4699 26603TIP3 H136383 3.472 11.345 3.023 1.1986 -0.5563 0.9224 26603TIP3 H236384 3.348 11.339 3.110 0.2244 0.1830 -0.3743 26604TIP3 OH236385 7.108 2.559 2.006 -0.0455 0.1752 -0.8637 26604TIP3 H136386 7.136 2.618 2.076 0.6103 -0.2071 -0.7892 26604TIP3 H236387 7.025 2.595 1.975 -1.0078 -0.3890 0.9858 26605TIP3 OH236388 3.106 9.741 1.698 0.0179 -0.5275 -0.3384 26605TIP3 H136389 3.158 9.688 1.638 -0.2386 0.2054 -1.2316 26605TIP3 H236390 3.054 9.798 1.641 -1.0737 -0.6019 0.5573 26606TIP3 OH236391 6.006 9.714 4.903 -0.0601 0.3271 0.3979 26606TIP3 H136392 6.095 9.680 4.904 -0.1640 0.0475 0.2510 26606TIP3 H236393 5.973 9.699 4.992 0.1348 0.6940 0.5355 26607TIP3 OH236394 0.154 10.031 13.288 0.3062 -0.7302 -0.1485 26607TIP3 H136395 0.153 9.945 13.247 -0.8489 0.6927 -3.4287 26607TIP3 H236396 0.065 10.042 13.323 1.0846 -1.6514 2.3196 26608TIP3 OH236397 6.570 9.271 4.657 0.1775 -0.7705 0.4849 26608TIP3 H136398 6.548 9.245 4.567 -1.1373 -0.2050 0.6221 26608TIP3 H236399 6.640 9.211 4.683 1.3418 -0.2731 -1.2857 26609TIP3 OH236400 1.099 0.485 1.807 -0.2658 -0.2246 -0.3322 26609TIP3 H136401 1.036 0.435 1.860 -0.4417 -1.6427 -1.7920 26609TIP3 H236402 1.146 0.539 1.870 -3.3595 1.4002 0.7680 26610TIP3 OH236403 10.124 11.007 11.202 0.5299 0.6651 -0.1123 26610TIP3 H136404 10.077 10.971 11.277 0.2238 1.2178 -0.0330 26610TIP3 H236405 10.207 10.959 11.201 0.3607 0.3527 0.3198 26611TIP3 OH236406 2.571 7.903 3.940 0.1229 -0.8619 0.1578 26611TIP3 H136407 2.482 7.930 3.919 0.3636 1.4143 1.6677 26611TIP3 H236408 2.562 7.814 3.974 -1.2507 -1.4738 -1.6801 26612TIP3 OH236409 0.174 2.262 2.359 0.0853 0.3026 -0.4780 26612TIP3 H136410 0.238 2.332 2.348 -0.7289 0.8605 -1.8437 26612TIP3 H236411 0.218 2.198 2.415 0.6804 2.0925 1.2156 26613TIP3 OH236412 4.738 4.566 1.627 0.1441 -0.1128 -0.1248 26613TIP3 H136413 4.793 4.512 1.683 0.0364 0.3290 0.4082 26613TIP3 H236414 4.708 4.506 1.558 1.0339 -0.4252 -0.2481 26614TIP3 OH236415 5.216 9.340 13.340 0.1408 -0.0655 0.2288 26614TIP3 H136416 5.265 9.368 13.417 1.7356 -0.9804 -0.4010 26614TIP3 H236417 5.272 9.363 13.266 0.6359 -2.9277 -0.4171 26615TIP3 OH236418 5.193 1.273 10.672 -0.9665 -0.2230 -0.0095 26615TIP3 H136419 5.232 1.240 10.753 -0.7994 0.2815 0.1206 26615TIP3 H236420 5.117 1.216 10.657 -0.5102 -0.8568 0.0379 26616TIP3 OH236421 8.719 4.114 8.847 -0.6446 -0.0283 -0.0231 26616TIP3 H136422 8.708 4.201 8.885 -0.8564 0.2345 -0.6712 26616TIP3 H236423 8.793 4.077 8.894 -1.4833 -0.0919 1.3137 26617TIP3 OH236424 11.411 7.808 11.612 -0.3767 0.1341 -0.6381 26617TIP3 H136425 11.350 7.734 11.615 -0.1334 -0.0464 0.5298 26617TIP3 H236426 11.413 7.841 11.702 2.8854 -1.2327 -0.0542 26618TIP3 OH236427 5.393 0.926 4.489 -0.0225 -0.8397 0.2600 26618TIP3 H136428 5.432 0.840 4.474 -0.1238 -0.7387 -0.6894 26618TIP3 H236429 5.394 0.967 4.403 2.9118 1.3692 1.1803 26619TIP3 OH236430 2.922 11.339 13.223 0.2757 0.2109 0.0562 26619TIP3 H136431 2.948 11.360 13.312 -0.2888 -2.3988 0.9330 26619TIP3 H236432 3.002 11.350 13.171 1.2955 -0.6753 1.3763 26620TIP3 OH236433 5.339 7.788 13.173 0.1668 -0.4446 -0.2267 26620TIP3 H136434 5.322 7.795 13.267 0.4864 0.0262 -0.1999 26620TIP3 H236435 5.284 7.715 13.144 -1.3870 0.5871 -0.0099 26621TIP3 OH236436 9.424 11.036 4.236 0.2894 0.8095 0.2657 26621TIP3 H136437 9.346 11.092 4.231 0.1170 0.6109 0.7336 26621TIP3 H236438 9.406 10.977 4.309 0.3138 -0.0966 -0.4457 26622TIP3 OH236439 9.759 10.304 4.644 -0.0893 -0.1395 0.5192 26622TIP3 H136440 9.753 10.316 4.739 1.1656 -2.6836 1.0093 26622TIP3 H236441 9.681 10.347 4.609 -0.8261 0.4565 2.7248 26623TIP3 OH236442 11.167 6.243 4.028 -0.2052 0.0776 0.2499 26623TIP3 H136443 11.217 6.161 4.028 0.3540 0.3790 -1.1074 26623TIP3 H236444 11.083 6.220 4.067 -0.2325 -1.2622 -0.5106 26624TIP3 OH236445 8.988 10.151 13.112 0.2983 -0.2146 0.5086 26624TIP3 H136446 9.048 10.079 13.133 2.2146 0.6662 -1.5209 26624TIP3 H236447 8.925 10.113 13.050 0.9095 -0.3375 -0.0502 26625TIP3 OH236448 3.024 11.094 2.901 -0.0166 -0.5459 -0.4539 26625TIP3 H136449 3.043 11.091 2.807 -0.8348 0.7093 -0.6813 26625TIP3 H236450 2.934 11.063 2.908 -0.6281 1.1384 -0.3327 26626TIP3 OH236451 3.076 3.685 13.188 -0.5278 -0.2164 -0.8803 26626TIP3 H136452 3.065 3.731 13.105 0.3544 -0.7009 -1.2751 26626TIP3 H236453 3.159 3.639 13.180 -0.1536 0.1676 0.4856 26627TIP3 OH236454 6.424 9.211 0.965 0.0218 -0.2097 0.1642 26627TIP3 H136455 6.417 9.277 1.034 0.1628 -0.5614 0.5249 26627TIP3 H236456 6.420 9.260 0.883 1.4710 0.3960 0.4248 26628TIP3 OH236457 11.495 3.821 3.898 -0.5497 -0.5234 -0.1817 26628TIP3 H136458 11.415 3.839 3.948 0.2278 1.2255 0.5276 26628TIP3 H236459 11.475 3.849 3.809 -0.5021 0.6860 0.1681 26629TIP3 OH236460 8.940 3.656 13.041 0.3426 0.5908 0.3125 26629TIP3 H136461 8.919 3.731 12.985 0.6093 1.6604 1.5738 26629TIP3 H236462 8.996 3.693 13.110 0.2004 -0.7020 1.1540 26630TIP3 OH236463 10.802 0.636 10.613 0.5353 -0.3500 0.0829 26630TIP3 H136464 10.809 0.561 10.554 0.8165 -0.3645 0.1323 26630TIP3 H236465 10.885 0.637 10.660 0.6041 0.1009 -0.0419 26631TIP3 OH236466 1.482 2.660 1.719 -0.1137 0.2143 0.9235 26631TIP3 H136467 1.479 2.578 1.670 -0.4458 1.3397 -1.0201 26631TIP3 H236468 1.410 2.712 1.684 -1.6896 0.3854 4.0151 26632TIP3 OH236469 3.276 0.329 4.714 0.2854 -0.0733 -0.5766 26632TIP3 H136470 3.250 0.304 4.802 0.9107 0.5503 -0.2083 26632TIP3 H236471 3.194 0.341 4.667 -0.0593 0.2051 0.0892 26633TIP3 OH236472 9.582 2.323 4.167 0.0164 0.2100 0.0521 26633TIP3 H136473 9.594 2.307 4.260 2.3269 -0.2381 -0.2635 26633TIP3 H236474 9.522 2.397 4.163 0.0804 0.4055 1.8870 26634TIP3 OH236475 1.332 5.605 3.349 0.0790 0.3832 -0.1638 26634TIP3 H136476 1.320 5.518 3.388 -0.2357 1.0864 1.3973 26634TIP3 H236477 1.427 5.620 3.353 0.0846 0.3029 0.0225 26635TIP3 OH236478 7.177 2.541 4.041 0.2266 -0.9364 0.0830 26635TIP3 H136479 7.228 2.540 3.960 -0.3185 -1.7271 -0.2517 26635TIP3 H236480 7.244 2.546 4.110 0.6600 1.3728 -0.4163 26636TIP3 OH236481 1.138 8.910 0.973 -0.2906 0.1155 0.3342 26636TIP3 H136482 1.136 8.852 1.050 -0.8165 -1.0480 -0.5264 26636TIP3 H236483 1.056 8.891 0.927 1.7789 -2.4123 -2.7811 26637TIP3 OH236484 8.020 10.712 3.703 -0.0202 0.0506 -0.3302 26637TIP3 H136485 8.042 10.726 3.795 -0.7281 -0.0444 -0.1364 26637TIP3 H236486 7.962 10.784 3.680 -1.6842 -1.1384 -0.0316 26638TIP3 OH236487 0.064 1.353 3.061 -0.2460 -0.0542 0.2147 26638TIP3 H136488 0.027 1.303 3.133 -1.9063 1.3425 0.3974 26638TIP3 H236489 0.130 1.409 3.101 -0.6022 0.1421 0.5322 26639TIP3 OH236490 6.397 9.412 4.284 -0.6962 0.0868 0.2192 26639TIP3 H136491 6.444 9.371 4.356 1.0389 1.7840 0.1223 26639TIP3 H236492 6.341 9.478 4.325 -1.1311 -0.2262 0.1397 26640TIP3 OH236493 1.300 2.277 0.363 -0.8517 -0.6802 0.9531 26640TIP3 H136494 1.267 2.364 0.383 -0.7743 -0.5222 0.4082 26640TIP3 H236495 1.382 2.292 0.315 -1.6034 -1.0136 -0.4879 26641TIP3 OH236496 8.181 1.424 1.824 -0.1320 -0.4006 0.4859 26641TIP3 H136497 8.237 1.502 1.815 0.2269 -0.7153 -0.0247 26641TIP3 H236498 8.181 1.384 1.738 0.9202 -1.8173 1.1016 26642TIP3 OH236499 2.826 1.169 2.370 0.0691 0.0068 0.1714 26642TIP3 H136500 2.902 1.203 2.323 -1.9614 1.6111 -2.1854 26642TIP3 H236501 2.789 1.246 2.413 0.8323 -1.1089 3.0654 26643TIP3 OH236502 7.549 6.291 1.435 0.0506 -0.2516 0.7326 26643TIP3 H136503 7.469 6.304 1.385 0.3950 1.3400 0.5477 26643TIP3 H236504 7.538 6.347 1.513 0.4538 -0.9892 1.3353 26644TIP3 OH236505 5.389 8.956 5.025 0.3707 -0.3223 -0.4669 26644TIP3 H136506 5.444 8.926 4.953 0.1563 -1.4587 -0.1791 26644TIP3 H236507 5.329 8.883 5.041 -1.5856 1.0545 -1.1163 26645TIP3 OH236508 0.801 4.276 10.840 0.1649 -0.0527 0.2849 26645TIP3 H136509 0.743 4.338 10.885 0.3863 0.7501 -0.5100 26645TIP3 H236510 0.848 4.329 10.776 -0.4492 -1.2635 -1.2129 26646TIP3 OH236511 9.887 5.321 0.545 -0.6142 -0.6447 0.7958 26646TIP3 H136512 9.959 5.376 0.514 -0.7469 -0.4328 0.8647 26646TIP3 H236513 9.928 5.262 0.609 0.1543 -2.6725 -1.4155 26647TIP3 OH236514 9.916 5.569 3.474 -0.8185 -0.0264 0.0249 26647TIP3 H136515 9.860 5.505 3.431 -1.1017 1.6129 -2.2413 26647TIP3 H236516 9.938 5.632 3.406 2.3935 0.3933 1.2336 26648TIP3 OH236517 2.490 2.667 12.524 0.1253 -0.2806 -0.6393 26648TIP3 H136518 2.450 2.748 12.558 0.3481 0.3510 -1.8271 26648TIP3 H236519 2.582 2.673 12.550 1.1075 1.8356 -4.0233 26649TIP3 OH236520 6.672 5.501 3.251 -0.8424 -0.0364 -0.4287 26649TIP3 H136521 6.700 5.489 3.161 0.4004 0.2008 -0.0887 26649TIP3 H236522 6.737 5.560 3.289 -1.7619 0.4666 0.4262 26650TIP3 OH236523 0.751 10.745 1.783 -0.2135 -0.0926 -0.6344 26650TIP3 H136524 0.699 10.820 1.811 0.6904 0.0906 0.6720 26650TIP3 H236525 0.756 10.752 1.688 0.0051 1.6100 -0.5213 26651TIP3 OH236526 6.269 8.832 1.252 -0.5529 0.3026 -0.3648 26651TIP3 H136527 6.248 8.774 1.179 -0.0013 -0.8832 0.3903 26651TIP3 H236528 6.185 8.851 1.293 -0.6595 -0.6299 -0.1403 26652TIP3 OH236529 0.100 7.610 0.636 -0.1746 0.4076 -0.0880 26652TIP3 H136530 0.186 7.569 0.630 -0.6366 -0.8498 1.3210 26652TIP3 H236531 0.111 7.682 0.698 0.1306 1.0590 -0.8799 26653TIP3 OH236532 7.056 10.938 1.310 0.6728 0.3076 -0.4131 26653TIP3 H136533 6.982 10.901 1.358 1.4753 1.9862 2.3411 26653TIP3 H236534 7.022 10.951 1.221 -1.3785 -1.6301 -0.0135 26654TIP3 OH236535 9.619 -0.011 2.510 -0.2750 -0.8425 0.3658 26654TIP3 H136536 9.679 0.058 2.482 -0.9882 -0.0849 0.6816 26654TIP3 H236537 9.533 0.031 2.514 -0.7490 -1.7814 0.4293 26655TIP3 OH236538 3.211 11.473 11.971 0.7952 -0.1661 0.2691 26655TIP3 H136539 3.199 11.525 11.892 3.2324 -0.0581 -0.1069 26655TIP3 H236540 3.271 11.524 12.025 1.3591 -1.4894 0.9421 26656TIP3 OH236541 7.463 3.146 1.163 -0.2146 0.0957 -0.3965 26656TIP3 H136542 7.440 3.238 1.149 -0.0646 0.1759 -0.1221 26656TIP3 H236543 7.383 3.098 1.141 -0.3558 0.3066 -0.3482 26657TIP3 OH236544 5.381 3.297 13.175 0.0880 0.1706 0.2884 26657TIP3 H136545 5.397 3.205 13.197 -0.8296 0.0161 0.3222 26657TIP3 H236546 5.431 3.311 13.095 0.4480 -0.2836 0.4274 26658TIP3 OH236547 9.140 7.800 11.779 0.5094 -0.7490 -0.5842 26658TIP3 H136548 9.079 7.727 11.786 -0.6952 0.1270 -1.4997 26658TIP3 H236549 9.226 7.762 11.798 -0.2461 -2.1175 0.2194 26659TIP3 OH236550 0.501 9.520 1.136 -0.0172 0.0552 -0.1058 26659TIP3 H136551 0.458 9.573 1.204 -0.2810 1.7590 -1.5192 26659TIP3 H236552 0.429 9.493 1.078 0.5225 1.3271 -1.4376 26660TIP3 OH236553 9.622 1.317 10.671 -0.6034 -0.4771 0.3035 26660TIP3 H136554 9.540 1.324 10.621 0.1274 -2.6964 -1.3575 26660TIP3 H236555 9.690 1.313 10.604 1.0077 1.8690 1.6494 26661TIP3 OH236556 2.116 3.162 11.497 -0.1812 -0.6961 -0.0581 26661TIP3 H136557 2.207 3.138 11.514 -0.3602 -0.2659 1.7439 26661TIP3 H236558 2.083 3.191 11.582 -2.0022 -0.8331 -0.6766 26662TIP3 OH236559 1.625 6.817 11.622 0.2200 -0.2975 -0.7870 26662TIP3 H136560 1.547 6.827 11.677 1.0425 -0.2409 0.3869 26662TIP3 H236561 1.596 6.846 11.535 -0.4746 1.7689 0.0829 26663TIP3 OH236562 4.087 5.654 13.528 -0.2967 -0.2389 0.4417 26663TIP3 H136563 4.122 5.729 13.479 -0.1194 -0.9857 -0.6377 26663TIP3 H236564 3.993 5.667 13.527 -0.1829 0.8266 1.7340 26664TIP3 OH236565 2.330 11.242 13.154 0.0328 0.1543 -0.1668 26664TIP3 H136566 2.396 11.173 13.163 0.5779 0.4880 -1.4042 26664TIP3 H236567 2.336 11.269 13.063 -0.6141 1.4068 0.1412 26665TIP3 OH236568 8.310 11.287 1.113 0.7385 -0.1546 -0.0561 26665TIP3 H136569 8.277 11.253 1.196 -2.0892 -1.4579 -1.5822 26665TIP3 H236570 8.243 11.349 1.084 -0.1714 -2.2508 -2.9008 26666TIP3 OH236571 1.270 5.321 5.006 -0.2677 -0.4617 0.5069 26666TIP3 H136572 1.315 5.288 4.928 -0.4284 0.7742 -0.1496 26666TIP3 H236573 1.186 5.354 4.973 -1.6958 -2.6952 1.7028 26667TIP3 OH236574 4.427 3.279 2.967 -0.2471 -0.2567 0.3282 26667TIP3 H136575 4.359 3.341 2.940 1.9983 1.6927 -1.2611 26667TIP3 H236576 4.406 3.260 3.059 -2.0427 1.4766 0.3690 26668TIP3 OH236577 4.510 2.991 3.202 -0.8714 0.0813 0.1711 26668TIP3 H136578 4.595 3.025 3.175 -1.1066 0.6544 0.1443 26668TIP3 H236579 4.516 2.985 3.297 0.3851 -3.0644 0.0145 26669TIP3 OH236580 5.662 4.253 1.025 -0.4113 -0.1525 0.0002 26669TIP3 H136581 5.685 4.228 0.936 1.5793 -1.8339 0.8731 26669TIP3 H236582 5.653 4.169 1.071 1.9367 0.5892 2.0610 26670TIP3 OH236583 0.486 7.759 13.209 -0.5926 -0.7186 -0.0524 26670TIP3 H136584 0.394 7.782 13.198 0.0326 1.4979 -1.1333 26670TIP3 H236585 0.506 7.704 13.134 -0.6686 0.0752 -0.6655 26671TIP3 OH236586 11.450 3.638 4.166 0.3092 0.0328 -0.1820 26671TIP3 H136587 11.532 3.669 4.206 2.3578 -2.0596 -2.3671 26671TIP3 H236588 11.435 3.700 4.094 0.4986 -0.1001 -0.3376 26672TIP3 OH236589 9.943 1.491 3.479 0.0196 -0.5454 -0.9028 26672TIP3 H136590 9.890 1.412 3.491 -1.3967 0.0981 -2.4429 26672TIP3 H236591 10.021 1.462 3.432 -0.6865 -0.9872 -1.8174 26673TIP3 OH236592 7.945 2.796 11.414 -0.4197 0.2450 0.3002 26673TIP3 H136593 7.859 2.817 11.377 -0.0504 0.1458 -0.6468 26673TIP3 H236594 8.002 2.864 11.380 -0.1092 0.2914 0.9015 26674TIP3 OH236595 9.577 7.176 0.826 0.1012 -0.2256 0.0416 26674TIP3 H136596 9.580 7.268 0.851 0.4236 -0.0358 -0.6703 26674TIP3 H236597 9.495 7.143 0.863 -0.4648 0.5717 -0.4757 26675TIP3 OH236598 8.488 9.486 0.285 -0.0817 0.2361 -0.3785 26675TIP3 H136599 8.547 9.465 0.213 0.5242 0.6498 -0.0194 26675TIP3 H236600 8.435 9.408 0.297 0.7247 -0.3252 -0.3976 26676TIP3 OH236601 9.609 2.920 3.892 -0.0020 0.5573 0.4537 26676TIP3 H136602 9.617 2.948 3.983 -0.4114 0.3119 0.5690 26676TIP3 H236603 9.699 2.920 3.859 0.6939 -2.6628 1.8739 26677TIP3 OH236604 1.494 10.638 4.389 0.1564 0.2373 0.0438 26677TIP3 H136605 1.564 10.584 4.424 1.0195 0.9832 -0.4927 26677TIP3 H236606 1.489 10.713 4.448 -0.3891 0.0597 0.2352 26678TIP3 OH236607 11.056 7.360 10.667 0.2916 -0.4323 0.0000 26678TIP3 H136608 10.996 7.369 10.742 -0.6193 1.6196 -0.8969 26678TIP3 H236609 11.143 7.373 10.705 -0.1102 0.0674 0.7908 26679TIP3 OH236610 1.566 4.592 11.702 0.1631 -0.1967 0.2168 26679TIP3 H136611 1.555 4.512 11.650 1.1724 0.7080 -1.4696 26679TIP3 H236612 1.482 4.637 11.694 0.5850 0.3751 -1.4898 26680TIP3 OH236613 1.785 9.757 5.126 0.1108 -0.3241 -0.7846 26680TIP3 H136614 1.834 9.676 5.132 -0.3952 -0.5268 1.9448 26680TIP3 H236615 1.804 9.803 5.208 -1.5371 1.1609 -1.1670 26681TIP3 OH236616 1.337 9.706 1.610 -0.4756 0.6583 -0.4132 26681TIP3 H136617 1.258 9.681 1.563 -0.1026 -0.3835 -0.5130 26681TIP3 H236618 1.383 9.765 1.550 -0.4980 0.1436 -0.9422 26682TIP3 OH236619 1.982 9.582 2.571 0.0492 -0.1469 0.7895 26682TIP3 H136620 2.062 9.535 2.595 0.0822 -0.3187 0.3662 26682TIP3 H236621 1.980 9.577 2.475 1.0011 2.2756 0.5963 26683TIP3 OH236622 6.622 -0.014 1.025 -0.2199 -0.5034 -0.3000 26683TIP3 H136623 6.587 0.016 0.941 -0.8132 -0.8327 -0.1762 26683TIP3 H236624 6.577 0.038 1.090 0.2183 -0.2711 -0.1754 26684TIP3 OH236625 10.819 0.249 4.895 -0.2253 -0.0274 0.5424 26684TIP3 H136626 10.767 0.175 4.928 0.1497 -1.0581 -1.0413 26684TIP3 H236627 10.909 0.226 4.919 -0.1033 -0.1101 0.0042 26685TIP3 OH236628 10.061 9.448 12.550 0.4657 0.5037 0.2065 26685TIP3 H136629 10.052 9.360 12.589 -2.8609 0.3284 -0.6629 26685TIP3 H236630 10.101 9.500 12.620 1.3123 -1.3739 1.2195 26686TIP3 OH236631 5.419 9.604 0.661 0.2225 0.0230 0.6071 26686TIP3 H136632 5.359 9.577 0.590 1.2807 -1.3187 0.1776 26686TIP3 H236633 5.373 9.578 0.741 0.3454 -1.3647 0.2669 26687TIP3 OH236634 11.486 3.958 0.252 -0.0668 0.0945 0.4938 26687TIP3 H136635 11.551 4.028 0.246 0.9844 -0.8981 -0.2140 26687TIP3 H236636 11.401 4.003 0.249 0.5773 1.2864 -0.7481 26688TIP3 OH236637 3.778 11.476 1.654 0.2703 0.7978 -0.4353 26688TIP3 H136638 3.802 11.558 1.698 1.0469 1.7871 -2.5664 26688TIP3 H236639 3.718 11.433 1.715 -0.0129 2.8498 0.8373 26689TIP3 OH236640 1.487 8.301 4.329 -0.1098 0.2001 -0.4946 26689TIP3 H136641 1.498 8.278 4.421 -0.7640 -1.3126 -0.7700 26689TIP3 H236642 1.447 8.224 4.289 -3.0166 1.9866 -1.3672 26690TIP3 OH236643 9.116 9.425 2.152 -0.6103 0.3211 0.1686 26690TIP3 H136644 9.150 9.410 2.063 1.4810 0.3050 0.9216 26690TIP3 H236645 9.074 9.511 2.146 1.4671 1.3695 -0.3603 26691TIP3 OH236646 11.083 7.893 2.866 0.2341 0.3936 0.1027 26691TIP3 H136647 11.016 7.916 2.930 1.7487 2.9154 0.9236 26691TIP3 H236648 11.164 7.887 2.917 0.9772 -0.7093 -1.1305 26692TIP3 OH236649 6.774 10.548 12.492 -0.4362 0.3868 0.1454 26692TIP3 H136650 6.784 10.455 12.513 -0.0123 0.2413 -0.6661 26692TIP3 H236651 6.818 10.593 12.564 1.3070 -0.1176 -0.5526 26693TIP3 OH236652 8.445 6.075 0.024 -0.4306 0.1594 -0.4449 26693TIP3 H136653 8.527 6.028 0.041 1.0612 2.2109 -1.5928 26693TIP3 H236654 8.400 6.075 0.109 2.0301 1.3272 0.9686 26694TIP3 OH236655 0.304 8.453 9.985 -0.2261 0.2364 -0.3320 26694TIP3 H136656 0.228 8.497 9.946 -0.3965 -0.2010 -0.4931 26694TIP3 H236657 0.379 8.505 9.957 -0.3395 -0.1007 -1.2845 26695TIP3 OH236658 2.689 9.167 5.234 0.2103 -0.6125 -0.5614 26695TIP3 H136659 2.608 9.213 5.259 0.4129 -0.4075 -0.2746 26695TIP3 H236660 2.721 9.215 5.158 0.6263 -0.0245 -0.0329 26696TIP3 OH236661 5.836 6.879 12.370 -0.4156 -0.1429 0.4053 26696TIP3 H136662 5.849 6.937 12.295 0.4875 1.7653 1.9448 26696TIP3 H236663 5.752 6.905 12.407 -0.3356 -0.2943 0.7020 26697TIP3 OH236664 1.083 1.964 11.192 0.4921 0.0786 0.0336 26697TIP3 H136665 1.065 2.032 11.127 0.2355 0.6243 0.6704 26697TIP3 H236666 1.024 1.984 11.265 0.6854 -0.6058 0.3853 26698TIP3 OH236667 1.483 2.642 9.466 0.0979 -0.4440 -0.1632 26698TIP3 H136668 1.493 2.546 9.461 -0.1620 -0.4799 -0.0342 26698TIP3 H236669 1.448 2.666 9.381 1.9945 -0.2155 -0.9223 26699TIP3 OH236670 9.686 2.578 0.692 -0.2951 0.9207 -0.1068 26699TIP3 H136671 9.752 2.642 0.664 -0.7509 1.5354 0.2264 26699TIP3 H236672 9.640 2.620 0.764 1.9099 -1.2020 2.7971 26700TIP3 OH236673 4.004 6.346 4.604 0.4985 0.2989 0.2309 26700TIP3 H136674 3.922 6.340 4.653 0.4250 1.9801 0.3534 26700TIP3 H236675 4.071 6.361 4.670 0.7668 -0.0172 0.0358 26701TIP3 OH236676 9.974 9.143 2.544 0.2155 0.4934 -0.3048 26701TIP3 H136677 9.985 9.049 2.530 1.2190 0.5255 0.1618 26701TIP3 H236678 9.964 9.180 2.456 -0.1517 -0.0376 -0.4908 26702TIP3 OH236679 6.538 10.302 1.431 -0.3255 0.0468 -0.3546 26702TIP3 H136680 6.475 10.232 1.449 -0.8680 0.4747 -0.5527 26702TIP3 H236681 6.516 10.331 1.343 -0.8398 1.2059 0.1385 26703TIP3 OH236682 5.893 1.683 2.848 -0.3934 0.6309 -0.2990 26703TIP3 H136683 5.815 1.627 2.838 1.2767 -1.6369 -1.6681 26703TIP3 H236684 5.886 1.746 2.776 -1.1785 0.7558 -0.1277 26704TIP3 OH236685 10.866 6.988 1.742 -0.0571 0.2070 0.0888 26704TIP3 H136686 10.819 6.914 1.781 -1.4147 0.9440 -0.1003 26704TIP3 H236687 10.801 7.033 1.689 0.8583 1.2941 -0.1544 26705TIP3 OH236688 10.332 1.879 2.063 -0.1123 0.1579 -0.2588 26705TIP3 H136689 10.277 1.818 2.013 -0.7915 -1.6679 2.5060 26705TIP3 H236690 10.408 1.827 2.089 1.0426 1.5440 -0.7377 26706TIP3 OH236691 5.643 5.016 12.964 0.1994 -0.4214 0.5861 26706TIP3 H136692 5.703 4.992 13.034 -1.1275 -1.2851 1.4834 26706TIP3 H236693 5.681 5.094 12.925 1.8433 -0.9012 1.1687 26707TIP3 OH236694 9.971 5.266 2.367 0.2191 0.3242 -0.4069 26707TIP3 H136695 9.939 5.291 2.281 -1.1985 1.2339 0.3467 26707TIP3 H236696 10.065 5.282 2.363 0.3151 -0.4091 -2.0117 26708TIP3 OH236697 1.761 7.789 0.161 -0.5184 0.3498 0.1943 26708TIP3 H136698 1.847 7.828 0.148 -0.7857 1.2307 0.9092 26708TIP3 H236699 1.759 7.766 0.254 0.0498 -2.4993 -0.3981 26709TIP3 OH236700 2.039 6.146 2.091 -0.0911 0.0520 0.0631 26709TIP3 H136701 2.097 6.101 2.153 -0.1356 -0.4910 -0.2845 26709TIP3 H236702 2.098 6.180 2.024 -0.0768 0.3638 0.2310 26710TIP3 OH236703 1.919 2.052 3.374 -0.1196 0.0226 0.4166 26710TIP3 H136704 1.836 2.061 3.325 0.6235 -0.8984 -1.0898 26710TIP3 H236705 1.987 2.069 3.309 0.9753 4.7501 2.4213 26711TIP3 OH236706 1.900 3.088 9.675 0.3872 0.7773 -0.7695 26711TIP3 H136707 1.915 3.182 9.669 1.2865 0.9102 2.1866 26711TIP3 H236708 1.970 3.056 9.732 -1.4304 -1.2694 0.4509 26712TIP3 OH236709 8.248 7.943 3.666 -0.3591 -0.4020 -0.1023 26712TIP3 H136710 8.188 8.012 3.694 0.5385 -1.0155 4.0623 26712TIP3 H236711 8.334 7.975 3.693 0.0374 -3.2116 2.4753 26713TIP3 OH236712 4.375 0.177 12.163 -0.1712 -0.4717 -0.1910 26713TIP3 H136713 4.296 0.230 12.148 0.8442 0.9650 -0.6301 26713TIP3 H236714 4.376 0.114 12.091 -1.1235 -0.7752 0.0467 26714TIP3 OH236715 2.056 0.962 1.106 0.3956 0.3118 -0.5409 26714TIP3 H136716 1.980 0.954 1.050 -1.3111 1.0477 1.5384 26714TIP3 H236717 2.040 1.040 1.159 1.7844 -0.4240 1.1006 26715TIP3 OH236718 6.141 5.501 3.521 -0.5226 -0.3670 -0.5707 26715TIP3 H136719 6.056 5.480 3.558 0.0199 1.0726 1.6908 26715TIP3 H236720 6.122 5.557 3.446 -1.5940 0.1104 0.0290 26716TIP3 OH236721 10.064 2.447 1.711 -0.3585 -0.4199 0.3933 26716TIP3 H136722 10.148 2.493 1.714 -0.5892 0.4788 -2.6740 26716TIP3 H236723 10.077 2.379 1.644 -1.9293 -0.5065 0.1433 26717TIP3 OH236724 0.049 0.712 8.973 0.5149 -0.6659 0.1962 26717TIP3 H136725 0.011 0.790 8.934 -1.4930 -1.0770 1.1657 26717TIP3 H236726 0.138 0.708 8.939 1.3701 3.0462 1.5243 26718TIP3 OH236727 9.391 7.871 1.914 -0.2807 -0.2053 -0.1059 26718TIP3 H136728 9.445 7.941 1.877 0.1643 -0.4698 0.0447 26718TIP3 H236729 9.448 7.826 1.975 -1.3162 0.9006 1.7690 26719TIP3 OH236730 4.111 1.631 2.998 -0.4597 -0.1699 0.2795 26719TIP3 H136731 4.031 1.585 2.975 -0.4591 0.0384 -0.1398 26719TIP3 H236732 4.177 1.597 2.938 -0.8247 1.5828 -1.2246 26720TIP3 OH236733 2.103 4.219 1.072 0.7296 0.2432 -0.3097 26720TIP3 H136734 2.112 4.126 1.095 0.9642 -0.5183 -3.1173 26720TIP3 H236735 2.117 4.265 1.154 1.2070 -2.1770 1.0707 26721TIP3 OH236736 5.955 6.714 9.486 -0.2265 0.4812 -0.7035 26721TIP3 H136737 5.905 6.636 9.511 0.8895 -0.0836 -0.1262 26721TIP3 H236738 6.035 6.708 9.539 0.5639 1.2116 -1.7904 26722TIP3 OH236739 10.510 7.679 0.654 0.1014 -0.0389 -0.0073 26722TIP3 H136740 10.449 7.692 0.581 1.3465 0.2624 -1.0361 26722TIP3 H236741 10.456 7.689 0.733 -1.5059 -1.4602 -0.8654 26723TIP3 OH236742 0.913 9.115 11.490 0.1293 0.0931 -0.2998 26723TIP3 H136743 0.843 9.066 11.534 -1.1386 -0.2604 -2.5314 26723TIP3 H236744 0.963 9.048 11.443 0.9892 0.5173 0.0057 26724TIP3 OH236745 5.996 4.733 2.331 0.0934 -0.2760 0.1361 26724TIP3 H136746 5.941 4.683 2.391 -0.1268 -1.1281 -0.7510 26724TIP3 H236747 5.984 4.824 2.357 -0.7235 -0.5615 0.7863 26725TIP3 OH236748 0.331 8.333 12.715 -0.1077 0.3808 0.4559 26725TIP3 H136749 0.268 8.362 12.650 1.0390 0.6186 -0.6009 26725TIP3 H236750 0.408 8.388 12.700 0.7385 -0.6200 0.9854 26726TIP3 OH236751 0.068 10.699 11.056 -0.0461 -0.0896 0.8518 26726TIP3 H136752 0.039 10.615 11.020 1.2734 -0.0052 -0.4895 26726TIP3 H236753 -0.012 10.750 11.066 -0.6523 -0.7704 -0.3092 26727TIP3 OH236754 3.728 1.993 12.462 -0.1205 -0.2135 0.2983 26727TIP3 H136755 3.809 1.954 12.428 0.0825 0.4237 0.0358 26727TIP3 H236756 3.757 2.056 12.527 -0.5038 -1.3453 1.6209 26728TIP3 OH236757 1.670 1.088 1.282 -0.5010 -0.2383 -0.4250 26728TIP3 H136758 1.592 1.034 1.271 0.9428 -2.6534 0.4633 26728TIP3 H236759 1.720 1.045 1.351 1.5816 1.2633 -0.8920 26729TIP3 OH236760 4.015 5.618 2.705 0.3285 0.3705 0.5974 26729TIP3 H136761 3.962 5.556 2.655 0.1310 0.5062 0.6355 26729TIP3 H236762 3.967 5.629 2.788 1.5873 -1.2771 1.6044 26730TIP3 OH236763 6.586 1.222 11.729 0.4124 0.4931 -0.0602 26730TIP3 H136764 6.663 1.186 11.772 0.9474 1.1371 -0.4652 26730TIP3 H236765 6.523 1.150 11.729 0.4328 0.4241 1.6912 26731TIP3 OH236766 7.794 11.638 12.760 0.6993 -0.5622 0.2772 26731TIP3 H136767 7.828 11.552 12.734 2.6957 0.4827 -0.8272 26731TIP3 H236768 7.868 11.680 12.804 0.2387 1.0958 -0.4590 26732TIP3 OH236769 2.193 7.712 2.642 0.9780 0.0535 0.1825 26732TIP3 H136770 2.214 7.800 2.610 1.4797 -0.2105 -0.2179 26732TIP3 H236771 2.126 7.727 2.709 0.3842 0.6643 -0.5287 26733TIP3 OH236772 4.020 3.544 11.586 -0.2938 0.0072 0.4099 26733TIP3 H136773 4.104 3.577 11.555 0.7796 -0.3208 2.7712 26733TIP3 H236774 3.962 3.551 11.510 1.1957 2.5282 -0.6285 26734TIP3 OH236775 2.472 10.498 11.940 0.5576 0.0714 -0.9845 26734TIP3 H136776 2.486 10.592 11.929 0.2817 0.1595 -0.5954 26734TIP3 H236777 2.378 10.486 11.923 -0.0614 0.3068 1.7603 26735TIP3 OH236778 8.612 9.105 13.013 -0.2496 -0.1919 0.1093 26735TIP3 H136779 8.582 9.110 13.103 0.0194 0.7920 0.1574 26735TIP3 H236780 8.610 9.195 12.982 -0.9886 -0.5889 -1.0911 26736TIP3 OH236781 9.356 1.357 10.618 -0.0637 0.3770 0.4903 26736TIP3 H136782 9.340 1.328 10.708 -1.7954 0.0064 0.1077 26736TIP3 H236783 9.349 1.453 10.623 1.3503 0.4723 0.9957 26737TIP3 OH236784 9.695 6.566 11.076 -0.1839 -0.2185 0.0247 26737TIP3 H136785 9.677 6.645 11.128 1.7307 0.6249 -0.4741 26737TIP3 H236786 9.784 6.541 11.102 -0.4892 -1.8120 -0.3733 26738TIP3 OH236787 11.041 5.790 11.562 0.5246 0.1771 0.2347 26738TIP3 H136788 11.080 5.877 11.555 0.5419 0.0530 -1.5795 26738TIP3 H236789 10.948 5.804 11.544 0.5214 -0.1684 -0.0225 26739TIP3 OH236790 1.108 10.177 12.853 0.1401 0.1960 0.2594 26739TIP3 H136791 1.064 10.198 12.770 -1.6690 -0.9713 0.8705 26739TIP3 H236792 1.040 10.187 12.919 1.1641 -0.3633 1.4313 26740TIP3 OH236793 7.870 2.806 0.857 0.8956 -0.4847 0.0939 26740TIP3 H136794 7.819 2.872 0.904 0.3162 0.4758 -1.7716 26740TIP3 H236795 7.824 2.795 0.774 1.1389 -3.0943 0.2412 26741TIP3 OH236796 0.656 0.210 4.195 0.1688 -0.0953 -0.0059 26741TIP3 H136797 0.588 0.169 4.141 0.0699 -0.6763 0.5397 26741TIP3 H236798 0.608 0.262 4.259 0.2931 0.7981 -0.6168 26742TIP3 OH236799 0.263 1.045 9.883 -0.3303 0.1807 0.0901 26742TIP3 H136800 0.337 1.019 9.938 -0.0866 1.2979 0.3285 26742TIP3 H236801 0.187 1.045 9.942 -0.1546 0.9152 0.3309 26743TIP3 OH236802 0.261 11.429 13.116 0.1187 -0.8438 0.4038 26743TIP3 H136803 0.345 11.418 13.071 -0.0538 -1.8662 0.3131 26743TIP3 H236804 0.213 11.348 13.098 -1.6764 0.4868 -1.1286 26744TIP3 OH236805 3.479 6.781 13.531 -0.3108 -0.7073 -0.3103 26744TIP3 H136806 3.388 6.803 13.552 0.5340 0.1175 3.1305 26744TIP3 H236807 3.504 6.845 13.464 -1.2595 1.5964 1.3800 26745TIP3 OH236808 10.436 9.503 0.115 0.1056 0.1764 0.0309 26745TIP3 H136809 10.447 9.408 0.115 0.6401 0.2306 1.1560 26745TIP3 H236810 10.345 9.516 0.141 0.5019 0.0016 1.5758 26746TIP3 OH236811 8.354 8.541 3.799 0.1832 -0.0274 0.2430 26746TIP3 H136812 8.318 8.603 3.863 1.2274 -0.8501 1.6762 26746TIP3 H236813 8.361 8.458 3.846 0.2063 -0.8858 -1.1999 26747TIP3 OH236814 4.951 6.136 11.403 0.0015 0.2939 -0.1964 26747TIP3 H136815 4.891 6.072 11.442 -2.0224 1.6794 -0.8807 26747TIP3 H236816 4.952 6.208 11.466 1.7303 -0.0738 0.2464 26748TIP3 OH236817 8.156 0.906 1.594 0.1924 0.5059 0.6071 26748TIP3 H136818 8.116 0.966 1.531 1.9558 2.6338 1.3674 26748TIP3 H236819 8.114 0.822 1.577 -0.4091 1.2858 -2.4444 26749TIP3 OH236820 8.682 1.411 2.063 0.3020 0.0101 -0.0477 26749TIP3 H136821 8.697 1.450 2.149 -0.5065 1.6307 -0.5804 26749TIP3 H236822 8.751 1.448 2.008 1.1919 -1.4996 0.0083 26750TIP3 OH236823 1.096 6.574 4.460 -0.4981 -0.1713 0.0140 26750TIP3 H136824 1.051 6.560 4.543 0.3044 0.0023 0.4837 26750TIP3 H236825 1.066 6.659 4.430 -0.7439 -0.2089 0.1514 26751TIP3 OH236826 5.001 9.966 0.267 -0.2349 -0.8528 0.2334 26751TIP3 H136827 4.912 9.974 0.302 0.2208 -1.0130 1.4849 26751TIP3 H236828 5.055 9.948 0.344 1.0060 0.0848 -0.3929 26752TIP3 OH236829 1.252 10.685 2.103 -0.5119 0.1604 0.5249 26752TIP3 H136830 1.205 10.723 2.029 -1.3120 -0.9817 0.4251 26752TIP3 H236831 1.315 10.753 2.129 0.2109 0.3500 -1.5717 26753TIP3 OH236832 9.200 4.750 4.714 0.3016 -0.1821 -0.1326 26753TIP3 H136833 9.166 4.661 4.715 0.0748 -0.1408 1.9421 26753TIP3 H236834 9.158 4.792 4.639 0.5124 -1.8401 -1.2100 26754TIP3 OH236835 4.639 2.032 13.251 0.3190 0.0053 -0.0510 26754TIP3 H136836 4.665 1.953 13.299 0.9176 -1.1094 -2.0879 26754TIP3 H236837 4.563 2.004 13.199 0.0887 0.9793 -0.2540 26755TIP3 OH236838 10.140 0.867 1.662 1.0787 0.3539 1.0449 26755TIP3 H136839 10.142 0.776 1.692 0.1500 0.2072 0.7060 26755TIP3 H236840 10.078 0.866 1.589 1.0287 1.2686 1.0710 26756TIP3 OH236841 7.557 2.848 11.835 0.0557 -0.8619 -0.5635 26756TIP3 H136842 7.596 2.803 11.760 -0.5596 -0.4924 -1.1094 26756TIP3 H236843 7.514 2.925 11.798 -1.7948 -1.6008 -0.0859 26757TIP3 OH236844 9.521 2.925 2.185 0.4389 -0.3468 0.2993 26757TIP3 H136845 9.522 2.858 2.254 -0.2964 -0.1828 0.4772 26757TIP3 H236846 9.443 2.905 2.133 2.4740 -2.2826 -2.3268 26758TIP3 OH236847 1.934 1.676 3.717 0.0519 -0.2525 -0.2701 26758TIP3 H136848 2.017 1.640 3.746 -0.3768 -0.6241 0.5209 26758TIP3 H236849 1.957 1.758 3.673 0.7122 0.4108 1.2573 26759TIP3 OH236850 8.282 -0.002 1.276 -0.4615 0.0399 0.1651 26759TIP3 H136851 8.374 0.006 1.300 -0.1769 1.0103 -1.1844 26759TIP3 H236852 8.275 0.040 1.191 -2.0716 -0.4357 0.0280 26760TIP3 OH236853 0.543 1.397 1.621 -0.1581 0.3153 0.5766 26760TIP3 H136854 0.498 1.397 1.536 0.0410 0.2906 0.4701 26760TIP3 H236855 0.473 1.411 1.685 -0.6086 -1.6270 0.5675 26761TIP3 OH236856 7.117 0.242 3.704 0.1153 -0.1425 0.2275 26761TIP3 H136857 7.030 0.270 3.730 -0.6436 0.0537 -2.2279 26761TIP3 H236858 7.102 0.166 3.647 1.4691 0.3137 -0.8004 26762TIP3 OH236859 11.395 10.819 9.248 0.0408 0.2450 -0.1381 26762TIP3 H136860 11.415 10.814 9.155 -0.5874 0.9134 -0.3192 26762TIP3 H236861 11.310 10.863 9.252 0.3446 0.7858 0.7763 26763TIP3 OH236862 2.534 10.632 5.149 0.4958 0.0965 -0.0542 26763TIP3 H136863 2.612 10.591 5.185 0.5849 -0.0946 -0.4630 26763TIP3 H236864 2.552 10.641 5.055 0.2223 0.4907 -0.0708 26764TIP3 OH236865 11.284 6.699 9.327 -0.0123 0.3410 -0.0610 26764TIP3 H136866 11.376 6.722 9.343 -0.1608 -0.3385 2.0373 26764TIP3 H236867 11.288 6.613 9.287 0.2580 -0.0966 0.8837 26765TIP3 OH236868 10.340 8.837 10.753 0.3987 -0.4468 0.0173 26765TIP3 H136869 10.410 8.855 10.815 0.6005 2.4920 -0.9043 26765TIP3 H236870 10.359 8.893 10.677 -2.6112 0.0854 -0.4957 26766TIP3 OH236871 0.472 4.825 1.056 -0.0442 -0.0614 0.1708 26766TIP3 H136872 0.386 4.847 1.091 0.8169 0.7367 1.9263 26766TIP3 H236873 0.517 4.780 1.127 0.4362 -2.0593 -1.2994 26767TIP3 OH236874 10.645 2.214 4.701 -0.0793 -0.0329 -0.5275 26767TIP3 H136875 10.667 2.161 4.778 0.4226 1.2512 0.2314 26767TIP3 H236876 10.551 2.202 4.690 -0.2737 0.2861 0.6901 26768TIP3 OH236877 9.545 2.176 3.873 0.3091 0.0396 0.2167 26768TIP3 H136878 9.601 2.119 3.926 0.8534 -1.2074 -1.5905 26768TIP3 H236879 9.498 2.116 3.815 -2.2092 1.1347 1.0029 26769TIP3 OH236880 7.107 1.488 3.330 0.6478 -0.5758 0.0578 26769TIP3 H136881 7.021 1.458 3.298 0.6321 -2.5836 1.7539 26769TIP3 H236882 7.170 1.439 3.277 0.6990 -0.8557 0.3781 26770TIP3 OH236883 4.868 4.448 12.282 0.4126 -0.3199 0.2036 26770TIP3 H136884 4.888 4.540 12.265 0.2825 -0.5648 -1.5229 26770TIP3 H236885 4.774 4.448 12.300 0.0397 -0.2854 -1.5775 26771TIP3 OH236886 8.738 11.128 9.338 0.1248 0.1090 0.3491 26771TIP3 H136887 8.723 11.138 9.432 -1.6156 0.9291 0.0210 26771TIP3 H236888 8.652 11.143 9.298 -0.1192 -3.9545 -1.1607 26772TIP3 OH236889 1.329 0.674 4.888 -0.2396 -0.3094 0.1632 26772TIP3 H136890 1.395 0.710 4.828 -1.3832 0.0661 -0.9159 26772TIP3 H236891 1.338 0.727 4.967 0.2115 0.2678 -0.2612 26773TIP3 OH236892 5.498 11.246 1.023 0.3657 -0.5299 0.1270 26773TIP3 H136893 5.420 11.197 1.049 1.0225 -2.5907 -1.4894 26773TIP3 H236894 5.465 11.333 1.000 -1.4391 -1.3186 -0.4394 26774TIP3 OH236895 9.451 9.576 10.857 0.0634 -0.4095 0.0043 26774TIP3 H136896 9.461 9.573 10.952 -0.2967 -1.6985 0.0298 26774TIP3 H236897 9.426 9.487 10.833 0.0733 -0.0878 -1.2963 26775TIP3 OH236898 9.330 1.371 13.054 -0.7069 -0.3926 0.4308 26775TIP3 H136899 9.386 1.317 13.108 0.1611 -1.7858 -1.7196 26775TIP3 H236900 9.263 1.311 13.021 -1.3329 0.4550 0.1172 26776TIP3 OH236901 8.441 6.446 12.575 0.3659 -0.3310 -0.0774 26776TIP3 H136902 8.368 6.500 12.546 -0.0653 -0.7353 0.2409 26776TIP3 H236903 8.482 6.415 12.494 1.0492 1.0199 -0.2791 26777TIP3 OH236904 8.509 8.714 12.282 -0.3217 0.1720 0.1388 26777TIP3 H136905 8.600 8.709 12.310 -0.5117 -2.5796 0.4699 26777TIP3 H236906 8.513 8.705 12.186 -0.2761 -0.4713 0.1998 26778TIP3 OH236907 5.230 11.188 3.044 -0.1554 0.1057 0.3670 26778TIP3 H136908 5.190 11.170 2.958 -0.8522 0.2487 0.6563 26778TIP3 H236909 5.306 11.243 3.024 0.3928 -0.8485 -0.2681 26779TIP3 OH236910 0.521 11.034 12.886 -0.1559 -0.9474 -0.1614 26779TIP3 H136911 0.587 11.085 12.932 -0.3078 -0.0388 -0.9072 26779TIP3 H236912 0.526 10.947 12.924 1.6677 -0.9757 -0.4032 26780TIP3 OH236913 5.598 4.750 0.336 0.3477 0.2441 0.4577 26780TIP3 H136914 5.570 4.736 0.426 -0.1738 -0.3299 0.2114 26780TIP3 H236915 5.574 4.669 0.290 1.0162 0.3498 -0.0958 26781TIP3 OH236916 10.133 0.293 11.267 -0.0594 0.0863 -0.4372 26781TIP3 H136917 10.193 0.325 11.334 -1.1557 0.2309 0.4956 26781TIP3 H236918 10.163 0.335 11.186 -0.1630 1.7824 0.3768 26782TIP3 OH236919 8.333 3.141 10.314 -0.2108 -0.7434 -0.3435 26782TIP3 H136920 8.342 3.128 10.408 0.4838 -0.3070 -0.3463 26782TIP3 H236921 8.239 3.130 10.297 -0.4395 -0.1713 0.5037 26783TIP3 OH236922 9.944 2.062 13.508 -0.0108 -0.7307 -0.0881 26783TIP3 H136923 9.957 2.143 13.458 2.2220 -0.5200 0.7457 26783TIP3 H236924 9.979 1.993 13.451 0.0290 -0.8417 0.0725 26784TIP3 OH236925 5.537 4.015 0.347 -0.1583 0.0978 0.0282 26784TIP3 H136926 5.493 4.051 0.270 -0.1220 0.6038 0.2407 26784TIP3 H236927 5.496 3.929 0.361 -0.1294 -0.0155 -0.5818 26785TIP3 OH236928 10.992 8.638 13.341 0.7213 0.3469 0.2477 26785TIP3 H136929 11.023 8.606 13.425 2.2523 -1.3797 -0.8799 26785TIP3 H236930 10.913 8.586 13.323 -0.8288 2.1573 1.4645 26786TIP3 OH236931 10.334 9.506 2.174 0.2645 0.4030 -0.1587 26786TIP3 H136932 10.382 9.554 2.242 1.3855 -1.7517 0.6304 26786TIP3 H236933 10.393 9.506 2.098 0.6879 -0.5588 0.1665 26787TIP3 OH236934 10.151 10.213 3.331 -0.1095 -0.2928 -0.0210 26787TIP3 H136935 10.060 10.235 3.315 -0.7544 -1.6773 1.4220 26787TIP3 H236936 10.166 10.239 3.422 0.9187 -0.1575 -0.2165 26788TIP3 OH236937 8.614 0.345 2.309 0.0682 -0.3724 -0.0667 26788TIP3 H136938 8.558 0.397 2.366 0.2664 -0.4154 0.1715 26788TIP3 H236939 8.606 0.386 2.223 0.2284 0.0560 0.1194 26789TIP3 OH236940 2.052 2.203 0.251 -0.5205 -0.3070 0.4944 26789TIP3 H136941 2.046 2.128 0.192 -1.2885 0.4618 -0.4350 26789TIP3 H236942 2.073 2.164 0.336 3.5425 -1.2254 -0.7213 26790TIP3 OH236943 0.269 5.259 0.325 -0.2671 -0.1181 -0.5116 26790TIP3 H136944 0.248 5.330 0.385 -0.6652 -1.1690 0.6573 26790TIP3 H236945 0.250 5.294 0.238 -0.1175 1.2980 0.0076 26791TIP3 OH236946 2.562 10.445 3.264 -0.4556 -0.0492 0.6189 26791TIP3 H136947 2.587 10.514 3.326 0.0628 1.5115 -1.2201 26791TIP3 H236948 2.634 10.382 3.268 0.0750 0.5554 0.8633 26792TIP3 OH236949 7.398 1.494 4.500 0.2689 0.2650 1.0718 26792TIP3 H136950 7.392 1.505 4.405 2.5333 0.5714 0.8955 26792TIP3 H236951 7.384 1.582 4.535 0.0072 0.2630 0.9731 26793TIP3 OH236952 4.359 8.356 12.478 0.0035 0.0580 0.3752 26793TIP3 H136953 4.418 8.285 12.449 -0.9384 -0.0862 -1.3036 26793TIP3 H236954 4.282 8.310 12.510 -0.0567 0.2954 0.5641 26794TIP3 OH236955 2.753 0.081 3.339 0.3775 -0.3833 -0.0521 26794TIP3 H136956 2.771 0.032 3.419 0.9322 0.0568 0.1039 26794TIP3 H236957 2.667 0.121 3.354 2.2240 3.2808 2.2235 26795TIP3 OH236958 10.262 7.853 10.675 0.0896 -0.1997 0.3663 26795TIP3 H136959 10.317 7.931 10.682 1.6604 -1.3678 2.5919 26795TIP3 H236960 10.210 7.853 10.756 -1.7489 -0.1881 -0.7683 26796TIP3 OH236961 7.654 1.439 2.412 0.5276 0.4690 0.1738 26796TIP3 H136962 7.724 1.492 2.450 0.8350 0.7988 -0.8200 26796TIP3 H236963 7.657 1.459 2.319 0.1692 -0.7544 -0.1167 26797TIP3 OH236964 3.972 11.327 12.969 -0.2778 0.0715 -0.4334 26797TIP3 H136965 4.032 11.353 13.038 0.5069 1.7022 -1.6502 26797TIP3 H236966 3.958 11.234 12.983 -0.0729 0.3263 1.8281 26798TIP3 OH236967 0.750 8.357 11.504 -0.1746 -0.2879 -0.2206 26798TIP3 H136968 0.739 8.264 11.483 2.6340 -0.6371 -0.4932 26798TIP3 H236969 0.662 8.386 11.529 -1.2601 -2.8437 -0.7331 26799TIP3 OH236970 2.095 10.803 10.788 -0.1328 -0.7982 0.1698 26799TIP3 H136971 2.131 10.792 10.700 0.3831 1.3357 0.0752 26799TIP3 H236972 2.137 10.881 10.822 -1.2853 -0.8530 1.8471 26800TIP3 OH236973 6.011 3.335 1.784 0.1061 0.3980 0.2623 26800TIP3 H136974 6.065 3.316 1.861 -1.2526 -1.4660 0.8268 26800TIP3 H236975 6.041 3.420 1.754 2.0849 0.2440 1.6329 26801TIP3 OH236976 9.188 3.066 1.021 -0.3011 -0.1176 -0.1287 26801TIP3 H136977 9.160 3.001 0.957 0.5477 -0.9029 0.2703 26801TIP3 H236978 9.284 3.063 1.017 -0.2248 -0.4526 1.4283 26802TIP3 OH236979 3.429 2.708 5.393 -0.3460 0.5233 0.2231 26802TIP3 H136980 3.352 2.764 5.395 0.1217 1.3962 -2.4555 26802TIP3 H236981 3.399 2.627 5.352 -0.3642 -0.1369 1.4855 26803TIP3 OH236982 2.129 5.001 13.060 0.3531 -0.3888 -0.2185 26803TIP3 H136983 2.203 5.048 13.021 -0.6527 1.0729 -0.4389 26803TIP3 H236984 2.114 4.927 13.001 0.0187 0.7647 -1.6496 26804TIP3 OH236985 9.575 8.706 2.678 -0.7468 0.2985 0.2705 26804TIP3 H136986 9.594 8.695 2.584 0.1642 -2.1584 0.6799 26804TIP3 H236987 9.644 8.765 2.709 -1.6092 1.9343 -0.7143 26805TIP3 OH236988 5.793 9.244 10.817 -0.0046 0.0845 -0.1609 26805TIP3 H136989 5.869 9.273 10.767 -0.9698 1.3857 -0.9323 26805TIP3 H236990 5.782 9.152 10.794 0.1429 0.4174 -1.6240 26806TIP3 OH236991 11.550 1.784 12.059 -0.0371 -0.2717 0.2390 26806TIP3 H136992 11.576 1.875 12.044 1.5645 -0.5985 0.8042 26806TIP3 H236993 11.631 1.740 12.085 -1.1495 -1.4475 1.9168 26807TIP3 OH236994 11.627 10.313 12.875 0.1936 0.3130 0.2869 26807TIP3 H136995 11.570 10.313 12.799 1.6149 -0.0893 -0.8074 26807TIP3 H236996 11.575 10.355 12.944 -1.1529 0.5725 -0.8539 26808TIP3 OH236997 8.216 10.906 2.022 -0.0670 0.2779 -0.1623 26808TIP3 H136998 8.189 10.840 1.958 -4.2911 1.4980 0.0228 26808TIP3 H236999 8.234 10.857 2.102 1.0594 -0.9087 -1.1074 26809TIP3 OH237000 8.833 4.679 0.736 0.0819 0.2655 -0.9898 26809TIP3 H137001 8.754 4.683 0.790 0.5219 -0.2908 -0.2891 26809TIP3 H237002 8.801 4.660 0.648 -0.5900 0.3937 -0.7807 26810TIP3 OH237003 1.090 1.555 2.814 -0.2936 -0.1498 0.5961 26810TIP3 H137004 1.161 1.490 2.819 0.0960 0.2071 -0.1201 26810TIP3 H237005 1.132 1.638 2.837 -0.3178 0.1669 -0.4268 26811TIP3 OH237006 0.118 3.424 12.940 -0.0054 0.2983 0.1151 26811TIP3 H137007 0.087 3.513 12.925 0.8879 0.4251 -1.0964 26811TIP3 H237008 0.185 3.410 12.874 -0.7074 -1.5688 -0.2708 26812TIP3 OH237009 10.176 0.019 13.318 -0.0554 -0.2954 -0.1550 26812TIP3 H137010 10.248 0.082 13.319 -0.3361 0.0941 1.9539 26812TIP3 H237011 10.142 0.023 13.229 -0.1542 2.6889 -0.1016 26813TIP3 OH237012 10.652 1.835 4.882 -0.3665 0.3365 0.1814 26813TIP3 H137013 10.642 1.740 4.891 -0.7094 0.5414 3.0851 26813TIP3 H237014 10.744 1.851 4.899 -0.2987 0.5307 -0.3621 26814TIP3 OH237015 1.425 0.568 12.199 0.7528 0.0490 -0.3605 26814TIP3 H137016 1.413 0.657 12.168 0.3278 0.1044 -0.0506 26814TIP3 H237017 1.357 0.557 12.266 -1.0893 -1.4366 -2.3286 26815TIP3 OH237018 9.626 1.966 11.090 -0.3707 0.1291 0.4444 26815TIP3 H137019 9.620 1.963 10.995 1.7258 -0.3555 0.2715 26815TIP3 H237020 9.582 2.047 11.114 2.1389 2.2087 -1.3197 26816TIP3 OH237021 0.441 5.980 4.283 -0.1927 0.2240 0.6659 26816TIP3 H137022 0.412 6.069 4.264 -1.4551 0.1008 1.8586 26816TIP3 H237023 0.536 5.987 4.292 -0.2786 1.4559 0.7782 26817TIP3 OH237024 8.052 1.999 4.405 -0.2967 -0.0694 -0.0959 26817TIP3 H137025 8.130 2.054 4.414 -1.6507 2.0427 -0.5701 26817TIP3 H237026 8.020 1.989 4.495 -0.4752 0.6306 -0.0713 26818TIP3 OH237027 6.274 7.562 0.974 0.6669 0.2134 -0.3593 26818TIP3 H137028 6.273 7.589 1.066 0.5041 1.1276 -0.6220 26818TIP3 H237029 6.196 7.603 0.936 1.0295 0.3031 -1.0315 26819TIP3 OH237030 5.845 1.735 13.545 -0.3093 0.4603 -0.0516 26819TIP3 H137031 5.893 1.691 13.615 -2.5680 -3.0754 -0.4698 26819TIP3 H237032 5.769 1.773 13.588 0.0450 1.2890 -0.1441 26820TIP3 OH237033 9.732 9.388 12.026 -0.6451 -0.1773 0.2325 26820TIP3 H137034 9.693 9.453 12.085 0.9976 -0.1253 1.3423 26820TIP3 H237035 9.702 9.304 12.060 -0.3235 -0.1103 0.7020 26821TIP3 OH237036 2.307 11.254 4.299 -0.4560 -0.2223 0.0429 26821TIP3 H137037 2.373 11.197 4.258 -0.9182 0.0014 -1.0497 26821TIP3 H237038 2.244 11.193 4.337 0.0356 -0.4391 0.5174 26822TIP3 OH237039 7.758 1.918 0.003 -0.2189 -0.3587 -0.4146 26822TIP3 H137040 7.741 1.932 0.096 -0.8188 3.3719 -0.9433 26822TIP3 H237041 7.705 1.841 -0.019 -2.5901 0.5258 1.7017 26823TIP3 OH237042 4.566 10.812 0.288 -0.1282 0.3171 -0.1786 26823TIP3 H137043 4.621 10.844 0.216 0.4720 1.5728 0.7987 26823TIP3 H237044 4.498 10.760 0.244 -0.4132 1.9194 -1.7647 26824TIP3 OH237045 2.046 10.631 3.510 0.0099 -0.6833 0.1753 26824TIP3 H137046 2.095 10.604 3.587 0.3032 -0.7416 -0.0305 26824TIP3 H237047 2.108 10.681 3.458 -0.1300 -0.8116 -0.1182 26825TIP3 OH237048 7.096 1.234 0.158 -0.1235 0.7539 0.0308 26825TIP3 H137049 7.084 1.308 0.217 -0.8756 -0.5585 1.5722 26825TIP3 H237050 7.008 1.213 0.127 -0.2076 -0.7136 1.1690 26826TIP3 OH237051 1.140 2.176 10.998 0.0825 -0.4642 0.1393 26826TIP3 H137052 1.151 2.270 11.013 -0.6842 -0.7137 2.8413 26826TIP3 H237053 1.206 2.154 10.933 -0.1349 2.0352 -1.0368 26827TIP3 OH237054 8.754 8.940 0.748 0.1004 -0.2110 0.6321 26827TIP3 H137055 8.704 8.999 0.691 1.7832 -0.4543 -1.1905 26827TIP3 H237056 8.707 8.857 0.742 0.5005 -0.3545 -0.7936 26828TIP3 OH237057 10.591 8.644 0.048 0.2443 0.6629 0.1213 26828TIP3 H137058 10.563 8.617 -0.040 0.6292 -1.4015 0.5977 26828TIP3 H237059 10.677 8.684 0.034 -0.9834 3.2512 -0.7925 26829TIP3 OH237060 0.091 9.190 3.460 -0.6874 0.4844 0.0970 26829TIP3 H137061 0.126 9.256 3.520 -0.4336 -1.1037 1.8114 26829TIP3 H237062 0.159 9.179 3.393 -1.6351 3.3988 -1.4880 26830TIP3 OH237063 5.736 3.349 11.887 -0.0698 0.1353 -0.0196 26830TIP3 H137064 5.685 3.272 11.865 1.3463 0.1295 -4.1042 26830TIP3 H237065 5.690 3.422 11.845 0.1309 1.1052 1.3746 26831TIP3 OH237066 9.168 4.621 12.991 -0.8445 -0.0042 -0.4336 26831TIP3 H137067 9.204 4.629 12.903 0.6840 -0.1228 0.1485 26831TIP3 H237068 9.233 4.568 13.039 -1.2383 0.7292 0.9666 26832TIP3 OH237069 1.264 3.153 10.305 0.2137 -0.5267 0.5110 26832TIP3 H137070 1.254 3.207 10.383 -0.1245 1.8085 -1.0676 26832TIP3 H237071 1.194 3.181 10.246 1.5935 -0.8465 -1.3917 26833TIP3 OH237072 1.852 0.314 2.062 -0.5728 -0.0757 0.3259 26833TIP3 H137073 1.945 0.312 2.040 -0.7333 -0.6294 -0.3418 26833TIP3 H237074 1.846 0.376 2.135 0.5684 -1.3738 1.5968 26834TIP3 OH237075 8.789 6.638 0.185 -0.1730 0.0082 -0.1534 26834TIP3 H137076 8.882 6.661 0.178 -0.2025 -0.2089 -2.0405 26834TIP3 H237077 8.777 6.609 0.275 1.9102 -1.2208 -0.2074 26835TIP3 OH237078 7.621 3.893 4.415 0.3211 -0.1322 -0.3992 26835TIP3 H137079 7.588 3.868 4.501 -2.4673 2.2831 -0.6019 26835TIP3 H237080 7.598 3.986 4.406 2.5081 0.3108 -2.8933 26836TIP3 OH237081 3.939 9.601 3.100 0.1448 -0.3221 0.0572 26836TIP3 H137082 3.860 9.649 3.125 0.2582 -0.9304 1.7520 26836TIP3 H237083 3.950 9.619 3.007 0.8036 3.8684 0.7243 26837TIP3 OH237084 11.043 2.970 4.265 0.0088 0.2751 0.1336 26837TIP3 H137085 11.003 3.057 4.263 1.1879 0.8362 -1.0509 26837TIP3 H237086 11.137 2.987 4.270 0.2395 -0.9488 0.3375 26838TIP3 OH237087 11.126 9.696 1.874 0.4234 0.2285 -0.4380 26838TIP3 H137088 11.057 9.632 1.894 -1.2464 2.3704 1.1327 26838TIP3 H237089 11.205 9.658 1.912 -0.9048 -0.0633 2.2299 26839TIP3 OH237090 2.196 8.805 3.800 -0.1571 -0.2053 -0.0921 26839TIP3 H137091 2.289 8.828 3.796 -0.2414 0.4461 1.0667 26839TIP3 H237092 2.153 8.867 3.741 0.1373 -0.5292 -0.6544 26840TIP3 OH237093 4.579 6.900 0.422 -0.3607 0.1040 0.0982 26840TIP3 H137094 4.670 6.892 0.449 -0.9896 -1.2149 2.0586 26840TIP3 H237095 4.541 6.962 0.484 -0.2518 2.8466 -2.3882 26841TIP3 OH237096 10.274 5.937 3.328 0.6264 -0.8499 0.0455 26841TIP3 H137097 10.329 6.002 3.373 -0.5501 -1.4382 2.5017 26841TIP3 H237098 10.329 5.859 3.323 0.6154 -0.9232 0.9427 26842TIP3 OH237099 5.647 3.914 13.528 -0.9492 0.3666 0.7391 26842TIP3 H137100 5.584 3.962 13.475 -0.3311 0.7993 0.3772 26842TIP3 H237101 5.700 3.866 13.465 -2.0262 -1.4203 1.1293 26843TIP3 OH237102 8.423 2.558 0.649 0.0749 -0.0846 0.4840 26843TIP3 H137103 8.487 2.598 0.708 0.2365 -0.2278 0.4083 26843TIP3 H237104 8.473 2.537 0.570 -0.2558 0.5675 0.0999 26844TIP3 OH237105 3.568 3.700 1.667 0.3772 -0.3399 -0.4571 26844TIP3 H137106 3.619 3.629 1.627 -2.4117 -1.5607 -2.1256 26844TIP3 H237107 3.577 3.773 1.607 0.0547 -0.6057 -0.8329 26845TIP3 OH237108 0.061 3.522 2.186 0.3614 0.0721 -0.2273 26845TIP3 H137109 0.012 3.581 2.243 0.1409 1.2817 -1.6128 26845TIP3 H237110 0.129 3.485 2.243 -1.1827 -0.4714 1.3378 26846TIP3 OH237111 9.306 8.228 0.517 -0.1983 0.3097 0.0634 26846TIP3 H137112 9.300 8.213 0.611 2.3429 -0.0967 0.2291 26846TIP3 H237113 9.235 8.289 0.498 -0.7576 0.4250 2.2366 26847TIP3 OH237114 1.122 4.291 5.572 0.1562 0.8830 -0.3340 26847TIP3 H137115 1.213 4.302 5.546 1.3641 -1.6249 2.3060 26847TIP3 H237116 1.098 4.375 5.612 0.2096 2.6052 -3.5871 26848TIP3 OH237117 5.862 9.548 4.713 0.1184 -0.0839 0.0741 26848TIP3 H137118 5.879 9.607 4.786 -0.6469 0.7566 -0.3983 26848TIP3 H237119 5.869 9.604 4.635 0.7007 -0.9125 -0.4777 26849TIP3 OH237120 2.553 10.969 1.037 0.5908 -0.4760 -0.4137 26849TIP3 H137121 2.579 11.044 0.983 1.3747 -0.8481 -0.5585 26849TIP3 H237122 2.631 10.947 1.087 0.2242 -0.9128 -0.0321 26850TIP3 OH237123 8.022 7.141 1.373 -0.0407 0.1484 0.1155 26850TIP3 H137124 8.091 7.114 1.434 -0.8049 -1.7216 0.2332 26850TIP3 H237125 8.068 7.192 1.307 1.0383 1.0475 1.4889 26851TIP3 OH237126 4.794 3.264 2.849 -0.5276 -0.2153 -0.2302 26851TIP3 H137127 4.710 3.222 2.870 0.2212 -0.4891 2.6324 26851TIP3 H237128 4.840 3.198 2.796 -2.0209 -0.0634 -1.8471 26852TIP3 OH237129 0.163 1.500 5.089 0.2231 -0.3651 0.0462 26852TIP3 H137130 0.252 1.471 5.109 0.0726 -1.2192 -0.4627 26852TIP3 H237131 0.118 1.503 5.173 0.4596 -0.8763 0.1889 26853TIP3 OH237132 9.421 1.552 1.773 0.4166 0.0324 0.0373 26853TIP3 H137133 9.384 1.465 1.762 -0.8008 0.6079 -0.5374 26853TIP3 H237134 9.391 1.580 1.860 -0.4463 0.4697 -0.3980 26854TIP3 OH237135 1.871 3.666 9.929 0.1508 -0.3366 0.2819 26854TIP3 H137136 1.813 3.591 9.944 0.0217 -0.2377 0.2761 26854TIP3 H237137 1.957 3.627 9.916 -0.1806 -0.6004 -1.2792 26855TIP3 OH237138 3.773 9.239 2.992 -0.6464 0.2299 -0.2131 26855TIP3 H137139 3.809 9.252 3.079 -0.7165 -1.9798 0.2185 26855TIP3 H237140 3.682 9.213 3.007 -0.0864 -2.3530 -0.6999 26856TIP3 OH237141 9.081 1.186 3.477 0.1342 -0.1500 -0.4863 26856TIP3 H137142 9.043 1.099 3.485 0.4457 -0.3617 -1.2306 26856TIP3 H237143 9.019 1.243 3.524 -2.8728 -0.0128 -4.1304 26857TIP3 OH237144 1.504 9.776 2.005 0.2454 -0.1104 0.5127 26857TIP3 H137145 1.479 9.868 1.994 1.8646 0.1857 -1.0409 26857TIP3 H237146 1.422 9.732 2.028 -0.6368 1.6430 0.8954 26858TIP3 OH237147 3.576 0.939 3.232 0.1087 -0.2064 -0.3240 26858TIP3 H137148 3.541 0.940 3.321 -0.1852 0.0969 -0.4403 26858TIP3 H237149 3.669 0.918 3.244 0.5385 1.7772 0.2396 26859TIP3 OH237150 3.105 1.746 10.812 0.0408 0.3049 0.5551 26859TIP3 H137151 3.050 1.727 10.736 1.9593 -1.1551 -0.5646 26859TIP3 H237152 3.103 1.841 10.821 1.1481 0.7050 -2.4829 26860TIP3 OH237153 0.096 8.261 2.500 -0.8732 -0.4624 0.0484 26860TIP3 H137154 0.090 8.311 2.419 -1.0274 0.0078 0.3410 26860TIP3 H237155 0.114 8.172 2.473 -1.7178 -0.4646 -0.5420 26861TIP3 OH237156 1.444 7.153 4.996 0.0301 0.0241 0.3274 26861TIP3 H137157 1.392 7.233 4.989 -0.8635 -0.5326 0.5129 26861TIP3 H237158 1.486 7.160 5.082 -1.1799 -0.3602 0.9724 26862TIP3 OH237159 0.077 0.458 0.380 0.0823 -0.4291 -0.1547 26862TIP3 H137160 0.073 0.435 0.287 1.8111 -0.4091 -0.2574 26862TIP3 H237161 0.147 0.403 0.415 1.3762 1.5483 0.5132 26863TIP3 OH237162 9.300 3.487 8.694 -0.0842 0.1384 0.0885 26863TIP3 H137163 9.338 3.420 8.751 -2.8806 -1.8092 -0.1602 26863TIP3 H237164 9.277 3.441 8.614 -0.9880 1.6680 -0.5826 26864TIP3 OH237165 8.846 5.120 4.677 0.5844 0.3807 -0.5575 26864TIP3 H137166 8.917 5.178 4.650 -0.0142 1.2632 -0.2682 26864TIP3 H237167 8.851 5.047 4.615 2.8297 -0.4693 0.5214 26865TIP3 OH237168 2.370 4.346 11.890 0.1906 -0.4866 0.0117 26865TIP3 H137169 2.413 4.412 11.837 0.3400 -1.6389 -1.3659 26865TIP3 H237170 2.351 4.274 11.829 -0.3202 -1.5479 1.3546 26866TIP3 OH237171 6.237 1.427 12.254 -0.1640 -0.2061 0.3193 26866TIP3 H137172 6.286 1.410 12.334 0.2488 -0.5753 -0.0097 26866TIP3 H237173 6.266 1.514 12.226 0.1395 -0.3292 0.2480 26867TIP3 OH237174 3.936 0.611 3.511 -0.2191 0.3168 -0.1979 26867TIP3 H137175 3.954 0.517 3.522 -0.5949 0.4449 1.8961 26867TIP3 H237176 4.023 0.652 3.517 -0.2210 0.2214 0.5722 26868TIP3 OH237177 10.144 3.321 3.622 -0.0589 0.0544 0.2066 26868TIP3 H137178 10.140 3.237 3.576 -0.3975 1.5259 -2.6696 26868TIP3 H237179 10.076 3.374 3.581 1.7186 2.5086 0.2164 26869TIP3 OH237180 4.462 2.496 12.261 0.1542 -0.4460 -0.4219 26869TIP3 H137181 4.458 2.486 12.356 0.2137 0.4552 -0.3216 26869TIP3 H237182 4.526 2.430 12.233 0.6874 -0.2218 0.2397 26870TIP3 OH237183 10.459 4.916 9.968 0.3414 -0.0865 0.3198 26870TIP3 H137184 10.425 4.827 9.956 1.8815 -0.8865 1.5223 26870TIP3 H237185 10.390 4.973 9.932 -0.4266 -1.7625 -1.0150 26871TIP3 OH237186 4.208 10.627 3.960 0.1980 0.0051 -0.3531 26871TIP3 H137187 4.180 10.548 3.915 0.7057 -0.5553 0.3111 26871TIP3 H237188 4.265 10.671 3.897 2.6213 -1.8117 0.4338 26872TIP3 OH237189 6.647 5.141 8.516 -0.5335 -0.3905 -0.3882 26872TIP3 H137190 6.689 5.154 8.431 1.9131 0.3802 0.8687 26872TIP3 H237191 6.663 5.048 8.536 -0.1659 -0.3064 -0.2892 26873TIP3 OH237192 1.262 9.020 2.482 -0.0291 0.6509 -0.4882 26873TIP3 H137193 1.201 9.052 2.548 -0.7362 -0.4207 -0.6015 26873TIP3 H237194 1.295 9.099 2.440 -1.0899 1.2700 -0.1989 26874TIP3 OH237195 1.682 3.376 12.556 0.0438 0.1629 -0.2545 26874TIP3 H137196 1.713 3.306 12.499 1.2576 -0.3434 0.9655 26874TIP3 H237197 1.756 3.437 12.561 -0.4193 0.7148 -0.0319 26875TIP3 OH237198 0.338 2.897 10.521 -0.1929 0.4062 -0.5670 26875TIP3 H137199 0.411 2.929 10.575 1.3463 -0.7970 -1.8272 26875TIP3 H237200 0.338 2.803 10.536 0.3820 0.0209 -2.7397 26876TIP3 OH237201 8.102 4.660 11.182 -0.1568 -0.3776 0.1382 26876TIP3 H137202 8.031 4.642 11.244 0.5681 -0.0260 1.0915 26876TIP3 H237203 8.140 4.574 11.163 -0.8992 -0.5797 -0.4658 26877TIP3 OH237204 11.087 2.880 0.619 0.3270 0.1532 -0.3821 26877TIP3 H137205 11.012 2.929 0.654 1.5365 0.7010 1.6060 26877TIP3 H237206 11.142 2.946 0.577 1.3456 0.3616 1.2026 26878TIP3 OH237207 8.950 2.235 2.431 -0.3441 -0.0932 -0.3340 26878TIP3 H137208 8.972 2.159 2.376 -2.2438 -0.7754 -0.2307 26878TIP3 H237209 9.034 2.278 2.448 0.8073 -2.2437 -0.2825 26879TIP3 OH237210 7.708 4.136 1.466 0.0085 -0.1158 0.1993 26879TIP3 H137211 7.614 4.135 1.448 0.2144 -0.1049 -1.0067 26879TIP3 H237212 7.726 4.048 1.499 -0.5584 0.1534 1.2598 26880TIP3 OH237213 10.704 1.843 12.994 0.1236 0.0555 0.1828 26880TIP3 H137214 10.714 1.899 13.071 -0.2636 -0.7242 0.8276 26880TIP3 H237215 10.786 1.851 12.946 0.0383 1.2271 0.2184 26881TIP3 OH237216 7.159 7.826 4.178 0.5824 0.5101 0.1303 26881TIP3 H137217 7.146 7.878 4.258 -2.0407 -1.0789 0.8765 26881TIP3 H237218 7.182 7.739 4.210 -2.2030 -0.6261 -0.6221 26882TIP3 OH237219 5.857 8.489 3.775 -0.1571 0.2996 0.4103 26882TIP3 H137220 5.780 8.546 3.769 -0.1473 0.1755 -1.8200 26882TIP3 H237221 5.831 8.421 3.836 -1.4234 0.8476 0.5242 26883TIP3 OH237222 8.464 8.705 2.590 -0.7834 0.3366 0.0636 26883TIP3 H137223 8.381 8.688 2.636 -0.9846 1.1466 0.0195 26883TIP3 H237224 8.456 8.796 2.560 -0.7800 -0.2307 -1.8185 26884TIP3 OH237225 8.184 9.362 0.747 -0.6466 0.3252 0.1133 26884TIP3 H137226 8.147 9.449 0.729 -1.0089 -0.1355 -1.4750 26884TIP3 H237227 8.265 9.360 0.697 0.3015 0.3735 1.5716 26885TIP3 OH237228 6.897 3.002 13.312 0.3607 -0.5307 0.1808 26885TIP3 H137229 6.858 3.068 13.254 1.8733 -0.8183 -1.2309 26885TIP3 H237230 6.841 2.925 13.303 0.0760 -0.2828 -0.1976 26886TIP3 OH237231 4.764 8.769 3.593 -0.0922 0.0534 0.2144 26886TIP3 H137232 4.735 8.829 3.661 1.7740 0.8481 0.3849 26886TIP3 H237233 4.767 8.823 3.513 -1.6912 -0.7197 -0.4100 26887TIP3 OH237234 9.159 7.739 1.829 0.2955 -0.6586 -0.3984 26887TIP3 H137235 9.239 7.789 1.844 -0.4609 0.5224 -0.0935 26887TIP3 H237236 9.154 7.678 1.902 0.0084 0.5080 0.5867 26888TIP3 OH237237 10.393 7.189 1.510 0.2478 -0.5309 -0.3045 26888TIP3 H137238 10.373 7.280 1.535 1.4370 -0.5137 0.6595 26888TIP3 H237239 10.389 7.140 1.592 1.6112 -0.9785 -0.4882 26889TIP3 OH237240 9.185 1.200 11.622 0.1178 -0.1590 0.4521 26889TIP3 H137241 9.096 1.230 11.645 -1.2006 -0.8121 -3.1206 26889TIP3 H237242 9.184 1.107 11.641 0.3228 -0.0169 1.1653 26890TIP3 OH237243 1.792 11.531 3.393 0.0239 0.2448 -0.0020 26890TIP3 H137244 1.756 11.617 3.414 1.6801 0.9786 -0.0491 26890TIP3 H237245 1.790 11.527 3.297 -0.3515 0.0805 0.0091 26891TIP3 OH237246 1.470 0.026 1.738 0.0289 -0.0324 0.2672 26891TIP3 H137247 1.544 -0.029 1.763 -0.3437 -0.8503 -0.3549 26891TIP3 H237248 1.437 0.062 1.821 -0.1940 -1.3808 0.7895 26892TIP3 OH237249 3.332 10.166 11.840 0.4620 0.1588 -0.4682 26892TIP3 H137250 3.428 10.171 11.836 0.6174 -0.5064 1.5692 26892TIP3 H237251 3.309 10.220 11.916 -0.7725 0.1305 -0.8109 26893TIP3 OH237252 8.825 9.174 11.214 0.6427 -0.1017 -0.0625 26893TIP3 H137253 8.865 9.174 11.300 -0.4403 0.3915 0.4679 26893TIP3 H237254 8.737 9.211 11.228 0.3583 -0.2259 -1.3283 26894TIP3 OH237255 0.824 7.749 12.769 0.0960 -0.2463 0.0298 26894TIP3 H137256 0.869 7.692 12.831 -0.5374 0.9456 1.6817 26894TIP3 H237257 0.743 7.775 12.815 -1.2180 -0.5804 -1.9528 26895TIP3 OH237258 8.788 4.016 1.689 -0.4392 -0.5004 -0.5173 26895TIP3 H137259 8.719 3.994 1.626 0.7648 -1.6497 -1.5136 26895TIP3 H237260 8.745 4.011 1.775 -1.6300 -0.9646 -1.1130 26896TIP3 OH237261 7.961 7.577 3.302 0.4727 -0.2334 0.8461 26896TIP3 H137262 7.958 7.670 3.280 1.1570 0.1310 2.2297 26896TIP3 H237263 7.908 7.569 3.381 0.9225 -0.9031 1.0920 26897TIP3 OH237264 2.361 6.355 3.932 0.3574 0.1766 -0.0234 26897TIP3 H137265 2.361 6.304 4.013 -0.1239 0.1107 -0.0629 26897TIP3 H237266 2.367 6.290 3.863 -1.9101 0.0361 -0.1438 26898TIP3 OH237267 8.715 3.699 8.993 0.8694 0.3048 0.2892 26898TIP3 H137268 8.684 3.756 8.923 1.5985 1.1457 0.6389 26898TIP3 H237269 8.787 3.650 8.954 -0.5580 -1.3648 -0.4033 26899TIP3 OH237270 3.388 3.768 2.168 -0.5262 0.4122 0.1234 26899TIP3 H137271 3.413 3.734 2.254 -0.8541 0.4378 0.2289 26899TIP3 H237272 3.454 3.835 2.150 -0.6270 0.6132 0.4845 26900TIP3 OH237273 10.883 3.044 0.714 0.5123 -0.1077 -0.7032 26900TIP3 H137274 10.838 3.127 0.698 0.4103 -0.0811 -0.2788 26900TIP3 H237275 10.814 2.979 0.714 0.0134 0.2353 2.7168 26901TIP3 OH237276 1.503 5.637 12.750 0.4255 0.2848 -0.2270 26901TIP3 H137277 1.589 5.622 12.712 -0.2759 -0.1060 -1.7147 26901TIP3 H237278 1.457 5.554 12.739 0.0498 0.2844 1.1407 26902TIP3 OH237279 2.534 7.918 2.503 -0.0869 -0.7821 -0.2258 26902TIP3 H137280 2.588 7.928 2.424 -0.7002 -0.5843 -0.6292 26902TIP3 H237281 2.499 7.829 2.497 -2.5256 0.1553 -1.7673 26903TIP3 OH237282 1.125 0.830 3.682 0.1712 -0.2503 -0.0431 26903TIP3 H137283 1.094 0.754 3.634 0.6848 0.4011 -1.4407 26903TIP3 H237284 1.203 0.859 3.635 -0.3119 1.4690 0.1352 26904TIP3 OH237285 2.587 6.776 2.629 -0.1107 -0.3743 0.0424 26904TIP3 H137286 2.672 6.804 2.596 0.3845 -0.6580 1.0205 26904TIP3 H237287 2.608 6.717 2.701 -1.0974 1.1997 1.7158 26905TIP3 OH237288 5.553 2.298 0.045 0.3000 0.0411 -0.1477 26905TIP3 H137289 5.646 2.315 0.033 0.4723 -0.4951 0.3682 26905TIP3 H237290 5.516 2.298 -0.043 0.7510 0.4485 -0.3382 26906TIP3 OH237291 8.883 8.411 1.017 0.4239 0.4777 0.2097 26906TIP3 H137292 8.878 8.333 1.073 1.6879 0.6598 0.6163 26906TIP3 H237293 8.849 8.482 1.071 -3.2099 -0.1186 -1.0099 26907TIP3 OH237294 3.626 1.769 2.971 0.2367 -0.4907 -0.1503 26907TIP3 H137295 3.656 1.723 3.049 -0.6320 -0.3002 0.3093 26907TIP3 H237296 3.537 1.797 2.992 0.2434 0.1769 -0.9461 26908TIP3 OH237297 6.108 8.571 3.681 -0.1710 -0.0664 -0.6468 26908TIP3 H137298 6.023 8.557 3.722 0.1462 1.1194 0.4899 26908TIP3 H237299 6.092 8.632 3.610 -0.3879 -0.4977 -0.9748 26909TIP3 OH237300 0.773 1.139 2.020 -0.1758 -0.2045 -0.0135 26909TIP3 H137301 0.834 1.100 1.958 0.3531 0.4901 0.0490 26909TIP3 H237302 0.728 1.208 1.969 0.8898 0.9644 0.5731 26910TIP3 OH237303 3.690 2.058 2.692 -0.2550 0.2702 0.0932 26910TIP3 H137304 3.669 1.971 2.656 -2.1797 0.1408 1.4137 26910TIP3 H237305 3.743 2.039 2.769 -0.9543 0.2269 0.5726 26911TIP3 OH237306 11.088 3.712 4.224 0.0625 0.6548 -0.0058 26911TIP3 H137307 11.134 3.680 4.301 -0.3154 1.7456 0.6975 26911TIP3 H237308 11.029 3.641 4.200 1.6770 -0.5543 -0.6100 26912TIP3 OH237309 6.757 0.839 9.060 0.5337 -0.1243 -0.1247 26912TIP3 H137310 6.681 0.788 9.034 0.6342 -0.1237 -0.4163 26912TIP3 H237311 6.737 0.928 9.031 0.3246 0.0232 0.4503 26913TIP3 OH237312 0.250 8.095 12.834 0.6155 0.5487 0.1493 26913TIP3 H137313 0.274 8.100 12.927 0.0738 1.3435 0.2604 26913TIP3 H237314 0.292 8.172 12.795 -0.0549 0.8237 -0.0417 26914TIP3 OH237315 5.534 1.007 11.056 -0.2426 -0.6802 -0.5841 26914TIP3 H137316 5.585 0.929 11.036 0.2850 -0.1230 -1.5317 26914TIP3 H237317 5.584 1.053 11.123 0.8401 0.1412 -1.9014 26915TIP3 OH237318 10.305 8.589 9.437 0.2109 -0.1346 0.2371 26915TIP3 H137319 10.252 8.525 9.390 -0.9990 1.3346 -0.4750 26915TIP3 H237320 10.392 8.580 9.398 -0.0196 -1.0987 -0.0879 26916TIP3 OH237321 9.138 3.062 3.476 0.3902 -0.5366 0.4622 26916TIP3 H137322 9.079 3.049 3.402 1.0279 -0.8215 0.0042 26916TIP3 H237323 9.195 3.134 3.450 -0.4895 0.5352 1.3728 26917TIP3 OH237324 1.962 11.217 11.058 0.2959 -0.4164 0.1678 26917TIP3 H137325 1.988 11.202 11.149 3.1035 0.7797 -0.3322 26917TIP3 H237326 1.896 11.286 11.063 -0.2875 -1.0185 1.3206 26918TIP3 OH237327 4.649 2.920 4.910 -0.2644 -0.0783 0.5334 26918TIP3 H137328 4.612 2.951 4.828 1.3630 -0.8838 -0.5576 26918TIP3 H237329 4.742 2.910 4.892 -0.0742 -1.5179 2.0823 26919TIP3 OH237330 0.093 1.421 3.393 0.0072 0.0990 -0.1797 26919TIP3 H137331 0.001 1.428 3.367 -0.5517 0.7345 1.7961 26919TIP3 H237332 0.101 1.479 3.469 1.5122 -1.5826 1.0387 26920TIP3 OH237333 11.433 9.783 0.987 -0.0290 0.2191 0.9203 26920TIP3 H137334 11.444 9.861 0.932 -0.0694 0.1373 0.7940 26920TIP3 H237335 11.515 9.777 1.036 -0.7243 1.3721 2.2880 26921TIP3 OH237336 11.389 10.981 1.414 -0.3036 0.5493 0.0238 26921TIP3 H137337 11.414 11.057 1.362 -1.9616 0.2927 -1.2270 26921TIP3 H237338 11.309 10.949 1.373 0.2709 -1.8108 0.5681 26922TIP3 OH237339 6.740 9.763 11.207 -0.5788 0.7075 0.2399 26922TIP3 H137340 6.682 9.711 11.150 1.7357 -1.0691 -0.6933 26922TIP3 H237341 6.816 9.783 11.151 1.1026 0.2254 2.2290 26923TIP3 OH237342 11.557 5.154 10.415 -0.6614 0.5741 -0.1554 26923TIP3 H137343 11.594 5.160 10.327 -0.3196 0.3245 -0.0309 26923TIP3 H237344 11.504 5.233 10.424 0.7110 1.4935 0.0612 26924TIP3 OH237345 2.604 3.417 1.083 0.3241 -0.0876 0.0833 26924TIP3 H137346 2.589 3.335 1.035 1.1988 1.4224 -3.0160 26924TIP3 H237347 2.540 3.478 1.046 -0.0210 0.8301 2.0401 26925TIP3 OH237348 8.542 4.177 1.319 -0.2257 0.1184 -0.2128 26925TIP3 H137349 8.536 4.118 1.244 1.7571 0.4144 -0.6621 26925TIP3 H237350 8.551 4.118 1.394 -0.5400 -0.1591 -0.3868 26926TIP3 OH237351 11.312 8.727 3.583 0.0221 0.0676 -0.2977 26926TIP3 H137352 11.391 8.744 3.533 -0.7175 0.2381 -1.4482 26926TIP3 H237353 11.310 8.632 3.595 -0.4398 -0.1165 -1.7146 26927TIP3 OH237354 8.117 0.164 1.793 0.3929 -0.4546 0.3446 26927TIP3 H137355 8.109 0.186 1.886 1.5199 0.7670 0.1803 26927TIP3 H237356 8.077 0.238 1.747 -0.0113 -0.9737 -0.1577 26928TIP3 OH237357 6.325 0.200 13.550 0.1859 -0.0099 -0.1843 26928TIP3 H137358 6.346 0.158 13.467 0.7809 0.0049 -0.0474 26928TIP3 H237359 6.266 0.272 13.527 0.4061 0.0385 -0.5982 26929TIP3 OH237360 1.234 7.778 13.582 0.1962 -0.1029 0.1664 26929TIP3 H137361 1.213 7.866 13.552 -0.3343 -0.7278 -1.4544 26929TIP3 H237362 1.281 7.738 13.508 -1.2113 -1.7451 0.0839 26930TIP3 OH237363 0.588 7.209 2.104 0.3457 0.7487 0.2745 26930TIP3 H137364 0.585 7.225 2.010 1.5882 1.2741 0.3035 26930TIP3 H237365 0.593 7.296 2.144 0.9406 0.5010 0.7631 26931TIP3 OH237366 6.421 10.272 2.723 0.2652 0.5769 -0.3318 26931TIP3 H137367 6.389 10.217 2.794 1.2138 0.1561 -0.2158 26931TIP3 H237368 6.378 10.237 2.645 1.4545 -0.8861 -0.3837 26932TIP3 OH237369 3.575 5.957 10.946 -0.0199 -0.0524 -0.1936 26932TIP3 H137370 3.503 5.931 10.888 -0.3573 -0.9610 0.5992 26932TIP3 H237371 3.552 5.918 11.030 -0.2496 2.4024 0.9550 26933TIP3 OH237372 2.709 10.653 2.585 0.0561 0.5681 0.4278 26933TIP3 H137373 2.725 10.721 2.651 -1.5069 2.4037 -0.9580 26933TIP3 H237374 2.627 10.679 2.544 1.3624 0.0404 -2.8311 26934TIP3 OH237375 6.562 3.026 1.678 0.4599 -0.1291 -0.2401 26934TIP3 H137376 6.503 3.041 1.752 1.0445 -1.6443 0.5901 26934TIP3 H237377 6.506 2.990 1.609 -0.3228 2.4688 -1.0501 26935TIP3 OH237378 4.012 6.083 3.192 -0.3106 -0.1120 -0.0963 26935TIP3 H137379 4.027 6.177 3.182 -0.6847 -0.1975 -1.7176 26935TIP3 H237380 4.091 6.051 3.237 -1.0634 1.2344 2.3949 26936TIP3 OH237381 0.363 1.535 0.301 0.1659 -0.1963 0.2537 26936TIP3 H137382 0.377 1.623 0.335 -1.6160 1.1007 -2.0139 26936TIP3 H237383 0.314 1.490 0.370 -0.6986 1.3069 0.6724 26937TIP3 OH237384 8.115 8.283 0.976 0.9522 0.0988 -0.2111 26937TIP3 H137385 8.134 8.376 0.978 -0.4526 0.3938 0.9763 26937TIP3 H237386 8.021 8.277 0.993 0.5531 -1.4307 -2.4720 26938TIP3 OH237387 11.424 6.956 4.563 -0.1666 0.0766 0.3060 26938TIP3 H137388 11.372 7.036 4.576 0.0095 0.5052 -1.3119 26938TIP3 H237389 11.362 6.894 4.523 -0.0132 -0.2025 0.5016 26939TIP3 OH237390 4.772 3.916 2.576 0.4740 -0.2933 0.2041 26939TIP3 H137391 4.754 3.823 2.585 2.0148 -0.7214 -0.8152 26939TIP3 H237392 4.764 3.951 2.665 2.1797 -1.8509 1.0302 26940TIP3 OH237393 6.984 5.014 10.812 0.4022 -0.8321 0.4975 26940TIP3 H137394 6.971 4.932 10.860 0.6535 0.0102 2.0945 26940TIP3 H237395 6.957 5.082 10.874 1.9113 0.3854 -0.1199 26941TIP3 OH237396 4.193 1.421 12.163 -0.0524 0.3739 -0.1504 26941TIP3 H137397 4.174 1.386 12.076 1.7899 0.1938 -0.5324 26941TIP3 H237398 4.108 1.447 12.198 -0.9414 -0.4092 -1.6267 26942TIP3 OH237399 1.507 6.842 9.150 0.2091 0.2356 0.3063 26942TIP3 H137400 1.561 6.837 9.229 0.7605 -0.5014 -0.1047 26942TIP3 H237401 1.568 6.869 9.081 0.2766 -1.4431 -0.3391 26943TIP3 OH237402 9.896 9.271 4.876 0.8191 -0.5820 -0.1099 26943TIP3 H137403 9.867 9.187 4.911 1.0192 0.0424 1.6025 26943TIP3 H237404 9.866 9.270 4.785 0.8207 -2.4951 -0.1227 26944TIP3 OH237405 10.101 1.061 0.618 0.0513 0.6273 0.0753 26944TIP3 H137406 10.026 1.059 0.558 0.9720 -1.9471 -1.1737 26944TIP3 H237407 10.074 1.006 0.692 0.7067 -0.4165 -0.4393 26945TIP3 OH237408 5.412 9.342 10.567 -0.5242 -0.3224 -0.0471 26945TIP3 H137409 5.502 9.317 10.544 -0.3555 -0.1360 0.3977 26945TIP3 H237410 5.387 9.282 10.637 0.0272 0.9462 1.3034 26946TIP3 OH237411 1.334 7.041 4.475 0.1781 0.0478 -0.5628 26946TIP3 H137412 1.414 7.073 4.516 1.1189 -0.9801 -1.5284 26946TIP3 H237413 1.360 6.958 4.434 -1.9817 -1.7000 1.3573 26947TIP3 OH237414 9.172 5.166 0.712 0.2766 -0.0228 -0.2836 26947TIP3 H137415 9.096 5.145 0.766 -0.7411 2.2245 -0.7567 26947TIP3 H237416 9.230 5.215 0.770 0.4738 -0.0421 -0.4612 26948TIP3 OH237417 9.625 8.923 1.203 -0.2094 0.1769 0.0025 26948TIP3 H137418 9.650 8.859 1.270 1.6921 0.7003 -0.1493 26948TIP3 H237419 9.558 8.878 1.151 -1.7103 -0.2631 2.1741 26949TIP3 OH237420 7.716 10.946 8.919 -0.3429 0.5447 -0.5921 26949TIP3 H137421 7.810 10.962 8.908 0.2636 -0.4610 2.3121 26949TIP3 H237422 7.707 10.922 9.011 -3.2292 -1.1052 -1.2078 26950TIP3 OH237423 0.872 6.249 2.940 -0.1584 -0.2497 0.1313 26950TIP3 H137424 0.889 6.162 2.905 -1.3506 -0.6336 0.4594 26950TIP3 H237425 0.780 6.266 2.921 0.6281 2.0847 -2.3288 26951TIP3 OH237426 0.303 8.956 12.536 -0.5479 0.2595 0.2725 26951TIP3 H137427 0.224 9.002 12.506 0.4142 2.7703 1.2887 26951TIP3 H237428 0.374 9.017 12.517 1.1334 -1.7342 -0.1805 26952TIP3 OH237429 10.059 2.004 12.564 -0.1511 -0.1221 -0.0123 26952TIP3 H137430 10.136 1.963 12.603 -0.6261 -0.1850 0.8802 26952TIP3 H237431 9.987 1.982 12.624 -0.9071 -0.2542 -0.9456 26953TIP3 OH237432 8.413 4.813 1.077 -0.3353 0.4511 0.1842 26953TIP3 H137433 8.387 4.842 1.164 0.7976 -0.2747 0.7930 26953TIP3 H237434 8.333 4.818 1.025 -0.7699 1.9824 0.9638 26954TIP3 OH237435 7.240 11.470 3.288 -0.6018 -0.6652 -0.2520 26954TIP3 H137436 7.160 11.482 3.339 0.4518 -2.1144 1.8730 26954TIP3 H237437 7.209 11.453 3.199 -2.5226 1.5837 -0.1085 26955TIP3 OH237438 10.728 11.130 12.586 0.5312 0.1465 0.3692 26955TIP3 H137439 10.676 11.089 12.654 -1.0039 0.4785 -0.5677 26955TIP3 H237440 10.764 11.209 12.627 -1.2241 0.8994 0.5263 26956TIP3 OH237441 1.823 7.518 2.554 -0.2212 0.0540 -0.9342 26956TIP3 H137442 1.780 7.479 2.478 0.9301 0.8856 -2.0587 26956TIP3 H237443 1.818 7.613 2.539 -1.2396 0.3108 0.7670 26957TIP3 OH237444 1.684 0.788 12.312 0.3569 -0.5000 -0.1602 26957TIP3 H137445 1.660 0.873 12.351 -1.5308 -2.5433 3.6581 26957TIP3 H237446 1.614 0.772 12.248 -0.0077 0.2099 0.0412 26958TIP3 OH237447 10.345 7.419 3.698 0.2397 -0.0654 -0.3093 26958TIP3 H137448 10.303 7.353 3.643 1.2608 -0.3645 -0.7526 26958TIP3 H237449 10.343 7.499 3.647 1.6395 -0.4593 -1.0274 26959TIP3 OH237450 6.292 0.412 1.178 -0.4816 -0.0670 0.3392 26959TIP3 H137451 6.328 0.441 1.094 -0.1775 1.5001 0.9889 26959TIP3 H237452 6.368 0.383 1.228 -0.1322 2.4680 1.4036 26960TIP3 OH237453 2.620 9.847 3.755 -0.4409 0.3892 0.1591 26960TIP3 H137454 2.542 9.872 3.705 0.6884 0.0612 -1.8409 26960TIP3 H237455 2.639 9.758 3.729 0.3787 0.3106 0.9551 26961TIP3 OH237456 7.575 6.447 12.691 0.0534 0.0705 0.0440 26961TIP3 H137457 7.626 6.473 12.615 -0.9741 -3.0760 -1.9200 26961TIP3 H237458 7.491 6.491 12.680 0.3544 0.6822 0.1370 26962TIP3 OH237459 11.485 7.186 12.763 0.3137 -0.0677 0.0018 26962TIP3 H137460 11.499 7.220 12.852 0.2171 -1.3527 0.5247 26962TIP3 H237461 11.390 7.178 12.755 0.2392 1.3105 -0.7244 26963TIP3 OH237462 11.244 6.070 13.462 -0.1544 0.2156 0.1983 26963TIP3 H137463 11.213 6.147 13.414 0.7029 -0.3587 -1.3534 26963TIP3 H237464 11.164 6.023 13.486 -0.6140 0.1993 -1.2621 26964TIP3 OH237465 9.613 6.209 0.190 -0.2101 0.8069 -0.2055 26964TIP3 H137466 9.592 6.117 0.201 0.0109 0.4714 -2.2000 26964TIP3 H237467 9.702 6.218 0.224 0.2592 -0.0230 -1.1497 26965TIP3 OH237468 0.107 6.601 2.364 -0.0014 -0.3223 -0.0017 26965TIP3 H137469 0.045 6.656 2.412 0.2313 0.2611 -0.3615 26965TIP3 H237470 0.051 6.534 2.323 -0.6224 1.0125 -1.4834 26966TIP3 OH237471 2.581 5.960 9.455 0.0085 0.2741 -0.2601 26966TIP3 H137472 2.597 6.014 9.378 -0.2799 0.4959 -0.1633 26966TIP3 H237473 2.498 5.916 9.438 1.0270 -1.4217 -1.0654 26967TIP3 OH237474 0.534 9.981 3.602 0.2966 0.1474 -0.1121 26967TIP3 H137475 0.564 10.066 3.569 -0.2040 -0.1216 -1.3247 26967TIP3 H237476 0.472 9.950 3.536 0.3172 -1.0809 0.4109 26968TIP3 OH237477 0.223 2.644 4.875 -0.5965 0.6818 0.1570 26968TIP3 H137478 0.177 2.610 4.798 0.9650 -0.6357 -0.2623 26968TIP3 H237479 0.269 2.721 4.842 0.6919 -0.3175 -0.4868 26969TIP3 OH237480 11.458 10.653 2.166 -0.1006 -0.2361 -0.0632 26969TIP3 H137481 11.551 10.643 2.185 0.0066 0.8557 0.0226 26969TIP3 H237482 11.429 10.565 2.144 0.6059 -0.8676 1.4068 26970TIP3 OH237483 11.568 5.795 12.273 0.0406 -0.1530 -0.3408 26970TIP3 H137484 11.646 5.845 12.298 0.2841 0.1487 -1.6257 26970TIP3 H237485 11.496 5.856 12.283 0.4956 1.0842 -3.3631 26971TIP3 OH237486 1.562 11.524 13.488 0.1338 -0.0673 -0.2920 26971TIP3 H137487 1.617 11.602 13.492 -1.1391 0.8508 0.1095 26971TIP3 H237488 1.494 11.547 13.423 0.2823 -1.2107 -0.8684 26972TIP3 OH237489 8.982 9.131 3.210 -0.1967 0.0699 -0.0774 26972TIP3 H137490 9.057 9.120 3.268 1.4576 2.1714 -1.6749 26972TIP3 H237491 8.911 9.161 3.268 0.6455 -0.3526 1.2065 26973TIP3 OH237492 4.034 8.751 1.928 0.0932 -0.3641 0.2282 26973TIP3 H137493 4.067 8.664 1.903 0.3316 0.1201 -1.2400 26973TIP3 H237494 3.952 8.734 1.973 0.2819 -1.3678 0.2098 26974TIP3 OH237495 10.376 9.249 3.977 -0.2281 -0.5283 -0.0284 26974TIP3 H137496 10.424 9.290 4.048 -0.1167 1.4953 -1.2150 26974TIP3 H237497 10.317 9.187 4.021 1.4587 -1.0518 1.6255 26975TIP3 OH237498 11.243 0.358 1.070 -0.1457 -0.1435 0.3075 26975TIP3 H137499 11.231 0.273 1.027 -0.1949 -0.7093 1.4026 26975TIP3 H237500 11.208 0.345 1.158 1.9804 0.2855 1.2749 26976TIP3 OH237501 4.330 0.835 5.102 -0.4017 0.1852 -0.6181 26976TIP3 H137502 4.414 0.790 5.101 -0.8142 -0.5922 -0.4298 26976TIP3 H237503 4.269 0.776 5.058 -1.8531 -1.2602 2.9325 26977TIP3 OH237504 2.042 0.566 12.041 -0.5730 -0.2677 -0.8710 26977TIP3 H137505 1.956 0.601 12.064 0.9409 2.8286 0.6807 26977TIP3 H237506 2.074 0.625 11.972 0.5569 -1.0176 -1.0177 26978TIP3 OH237507 3.264 2.463 4.064 0.4197 -0.6838 0.3756 26978TIP3 H137508 3.314 2.449 3.984 0.0500 0.1430 -0.0088 26978TIP3 H237509 3.328 2.500 4.126 0.1031 1.3609 -0.4345 26979TIP3 OH237510 5.144 4.890 11.581 0.2844 0.3724 0.0319 26979TIP3 H137511 5.196 4.943 11.521 -0.7858 -0.5247 -1.7437 26979TIP3 H237512 5.210 4.843 11.633 1.2309 1.2023 -0.3802 26980TIP3 OH237513 1.823 11.446 11.127 0.5661 0.0154 -0.1935 26980TIP3 H137514 1.856 11.482 11.209 -0.8260 -2.7698 1.7705 26980TIP3 H237515 1.728 11.448 11.136 0.3030 0.9193 -2.4197 26981TIP3 OH237516 7.269 8.906 10.068 -0.1306 -0.0038 0.3100 26981TIP3 H137517 7.237 8.907 10.159 -0.8774 0.2046 0.0547 26981TIP3 H237518 7.212 8.969 10.023 -0.8072 -1.2673 -0.6432 26982TIP3 OH237519 0.386 1.570 10.191 -0.9203 -0.1892 0.2390 26982TIP3 H137520 0.358 1.512 10.121 1.7848 -1.3790 -0.0009 26982TIP3 H237521 0.392 1.657 10.150 -1.4889 -0.4421 -0.3880 26983TIP3 OH237522 3.953 0.355 3.102 0.1850 -0.5333 0.1301 26983TIP3 H137523 3.984 0.293 3.167 3.2187 0.8868 0.1795 26983TIP3 H237524 3.988 0.322 3.019 -0.5207 -0.3380 -0.2524 26984TIP3 OH237525 4.043 2.962 12.918 -0.0716 -0.0958 0.4201 26984TIP3 H137526 3.989 3.003 12.850 0.8164 -0.2435 -0.3926 26984TIP3 H237527 4.133 2.985 12.895 0.1788 1.2438 2.4727 26985TIP3 OH237528 2.152 0.436 0.861 0.2612 0.3355 0.0809 26985TIP3 H137529 2.240 0.421 0.828 1.0548 2.9723 0.7551 26985TIP3 H237530 2.112 0.494 0.795 -0.0847 1.1128 0.9566 26986TIP3 OH237531 1.662 7.115 0.910 -0.0549 -1.0041 -0.1143 26986TIP3 H137532 1.754 7.099 0.933 -0.0502 -0.6315 0.1323 26986TIP3 H237533 1.667 7.161 0.826 -0.0078 -0.8459 -0.0260 26987TIP3 OH237534 6.611 9.346 12.944 -0.1573 -0.8425 0.2668 26987TIP3 H137535 6.598 9.251 12.936 0.8959 -0.9025 -0.8284 26987TIP3 H237536 6.542 9.384 12.890 0.9015 -1.0571 -1.2918 26988TIP3 OH237537 2.931 9.792 4.826 0.0203 0.7804 -0.2139 26988TIP3 H137538 2.847 9.810 4.868 0.5326 2.8641 0.0695 26988TIP3 H237539 2.989 9.768 4.898 0.2156 1.6314 -0.0748 26989TIP3 OH237540 1.902 6.515 0.341 0.2704 -0.2814 -0.0751 26989TIP3 H137541 1.888 6.465 0.260 -0.6555 0.3026 -0.2860 26989TIP3 H237542 1.816 6.549 0.363 0.9825 1.8091 -0.3253 26990TIP3 OH237543 7.730 1.923 4.344 0.0139 1.4558 0.3735 26990TIP3 H137544 7.678 1.939 4.265 -0.4603 -1.8474 -0.1265 26990TIP3 H237545 7.670 1.939 4.416 -1.5837 -1.4086 -0.1828 26991TIP3 OH237546 6.254 5.533 2.166 -0.1460 -0.0849 -0.6640 26991TIP3 H137547 6.284 5.444 2.149 2.4868 0.2067 1.6707 26991TIP3 H237548 6.171 5.522 2.213 -0.9935 -1.1575 -2.3133 26992TIP3 OH237549 10.320 5.394 0.662 -0.8754 0.2984 0.1913 26992TIP3 H137550 10.358 5.306 0.662 -2.6903 -0.6103 -2.4119 26992TIP3 H237551 10.263 5.395 0.739 -0.6615 -0.7003 0.3812 26993TIP3 OH237552 2.564 10.533 12.338 0.1999 0.3255 0.5117 26993TIP3 H137553 2.493 10.580 12.294 -0.0418 -1.1912 -0.8271 26993TIP3 H237554 2.553 10.554 12.431 -2.1366 -0.0050 0.3677 26994TIP3 OH237555 1.994 0.106 3.089 0.7442 0.3772 -0.1394 26994TIP3 H137556 2.057 0.063 3.032 -0.4306 -3.1533 0.9685 26994TIP3 H237557 2.042 0.126 3.169 1.4574 1.8219 -0.8980 26995TIP3 OH237558 7.655 8.703 2.868 -0.0499 0.8617 0.8722 26995TIP3 H137559 7.576 8.751 2.890 -1.1441 -1.4312 2.3340 26995TIP3 H237560 7.692 8.677 2.952 -1.2856 -3.4332 0.3446 26996TIP3 OH237561 10.104 9.921 3.318 -0.2764 -0.4590 0.1222 26996TIP3 H137562 10.130 10.011 3.299 -0.4962 -0.6339 -1.0929 26996TIP3 H237563 10.028 9.930 3.377 -0.0169 0.1310 0.3741 26997TIP3 OH237564 1.631 7.538 1.879 -0.3740 0.3187 0.2536 26997TIP3 H137565 1.650 7.510 1.789 -1.9015 -0.5760 0.1831 26997TIP3 H237566 1.705 7.594 1.902 -0.0060 0.6767 -1.6093 26998TIP3 OH237567 3.172 1.883 12.280 0.1219 0.0645 0.0905 26998TIP3 H137568 3.264 1.860 12.290 -0.3489 -2.4414 -0.6262 26998TIP3 H237569 3.163 1.905 12.187 -0.0679 -0.0339 0.0859 26999TIP3 OH237570 6.477 4.645 13.176 0.4640 -0.0902 0.2222 26999TIP3 H137571 6.539 4.653 13.104 -1.9285 1.5645 -1.8441 26999TIP3 H237572 6.414 4.580 13.146 -2.3287 2.8096 -0.8298 27000TIP3 OH237573 1.562 5.032 11.536 -0.1313 0.1294 -0.1744 27000TIP3 H137574 1.607 5.071 11.610 -0.7033 -0.5806 0.5652 27000TIP3 H237575 1.496 5.097 11.510 1.9373 1.6615 -1.9650 27001TIP3 OH237576 8.096 3.464 0.651 0.4207 -0.3048 -0.1821 27001TIP3 H137577 8.128 3.554 0.657 -1.2958 0.3586 -0.3394 27001TIP3 H237578 8.152 3.422 0.586 0.3224 1.0820 -1.2039 27002TIP3 OH237579 9.499 11.131 3.182 -0.1469 -0.4183 0.1163 27002TIP3 H137580 9.480 11.212 3.134 1.8983 0.8268 1.2352 27002TIP3 H237581 9.588 11.144 3.216 0.1853 -3.0904 0.4946 27003TIP3 OH237582 9.625 4.774 2.944 0.2015 0.4351 0.4172 27003TIP3 H137583 9.684 4.839 2.907 -0.1997 1.3698 1.3664 27003TIP3 H237584 9.679 4.695 2.953 0.8701 0.8157 -0.1477 27004TIP3 OH237585 10.074 6.179 0.786 -0.4057 -0.3285 -0.1494 27004TIP3 H137586 10.054 6.087 0.771 0.4520 -0.4560 -0.5820 27004TIP3 H237587 10.067 6.190 0.881 -2.1742 -0.4175 -0.2284 27005TIP3 OH237588 -0.003 2.375 12.132 0.4380 -0.0929 -0.2154 27005TIP3 H137589 0.074 2.329 12.167 1.1144 0.4755 -0.8933 27005TIP3 H237590 0.033 2.430 12.062 -0.7099 -0.4383 -1.1152 27006TIP3 OH237591 11.641 7.389 2.751 0.2770 -0.7514 -0.0983 27006TIP3 H137592 11.559 7.436 2.741 -0.3247 -1.6649 0.3124 27006TIP3 H237593 11.631 7.311 2.696 1.0711 -0.6166 -0.4411 27007TIP3 OH237594 1.786 10.254 12.746 0.1577 -0.2512 -0.1194 27007TIP3 H137595 1.747 10.193 12.809 -1.3747 2.3436 1.6438 27007TIP3 H237596 1.738 10.336 12.760 2.7344 1.6585 -1.6763 27008TIP3 OH237597 9.885 3.683 1.598 0.1179 -0.1705 -0.0012 27008TIP3 H137598 9.855 3.643 1.680 2.2210 -1.7249 0.0980 27008TIP3 H237599 9.827 3.758 1.585 -1.7211 -1.1975 1.7061 27009TIP3 OH237600 4.075 0.957 5.332 0.4698 -0.2799 0.4505 27009TIP3 H137601 4.055 0.881 5.278 0.4052 -0.4777 0.7452 27009TIP3 H237602 4.003 0.961 5.396 -0.3563 0.9320 -0.5004 27010TIP3 OH237603 5.066 7.161 0.617 0.3345 -0.1111 -0.0718 27010TIP3 H137604 5.044 7.147 0.525 0.6369 1.1397 -0.3620 27010TIP3 H237605 5.038 7.251 0.635 -0.8592 -0.7533 1.4276 27011TIP3 OH237606 0.885 8.845 12.949 0.5763 0.7230 0.3972 27011TIP3 H137607 0.840 8.927 12.933 -1.3392 -0.2684 0.3811 27011TIP3 H237608 0.871 8.794 12.869 0.3911 -0.1815 0.9940 27012TIP3 OH237609 10.301 10.556 13.500 -0.1844 -0.1529 0.0167 27012TIP3 H137610 10.376 10.505 13.528 -0.2968 -1.2484 -1.5369 27012TIP3 H237611 10.338 10.636 13.464 0.0592 0.4337 1.5250 27013TIP3 OH237612 5.928 10.510 13.166 0.1997 0.5047 -0.3120 27013TIP3 H137613 5.939 10.502 13.071 2.2965 2.3037 -0.2913 27013TIP3 H237614 6.011 10.479 13.203 -1.1677 -1.7505 1.1040 27014TIP3 OH237615 10.069 10.694 13.453 -0.5008 0.2126 -0.0975 27014TIP3 H137616 10.147 10.637 13.454 -0.7341 -0.1262 -0.6647 27014TIP3 H237617 10.095 10.770 13.505 -0.4179 -0.7079 1.2788 27015TIP3 OH237618 3.378 6.852 2.427 0.6196 0.1898 -0.1120 27015TIP3 H137619 3.370 6.937 2.384 0.7217 0.8455 1.1069 27015TIP3 H237620 3.453 6.862 2.485 -0.3269 -0.1781 1.2329 27016TIP3 OH237621 9.310 7.908 10.679 -0.0083 0.1234 0.7005 27016TIP3 H137622 9.384 7.946 10.634 -0.7169 0.4716 -0.1932 27016TIP3 H237623 9.276 7.841 10.619 -1.3393 1.0195 0.4106 27017TIP3 OH237624 6.973 3.847 8.278 -0.0535 0.0587 0.5368 27017TIP3 H137625 7.006 3.772 8.229 -0.7566 1.0405 -1.5693 27017TIP3 H237626 6.889 3.818 8.313 -0.4656 -0.0678 -0.5190 27018TIP3 OH237627 10.475 8.803 1.903 -0.0185 -0.2387 -0.3180 27018TIP3 H137628 10.404 8.825 1.843 0.0989 -1.3586 -0.8922 27018TIP3 H237629 10.431 8.768 1.981 -0.1488 0.7631 0.0858 27019TIP3 OH237630 7.983 2.505 3.596 -0.6566 0.2659 -0.1132 27019TIP3 H137631 7.911 2.443 3.604 0.3950 -0.8424 1.3197 27019TIP3 H237632 7.940 2.590 3.586 -2.2836 -0.0408 3.0214 27020TIP3 OH237633 6.749 11.492 12.265 -0.7651 0.5045 0.8816 27020TIP3 H137634 6.749 11.412 12.213 0.3888 1.6960 -1.1152 27020TIP3 H237635 6.699 11.555 12.212 2.1634 2.3444 0.0646 27021TIP3 OH237636 2.106 1.672 0.361 -0.6914 -0.4784 0.6164 27021TIP3 H137637 2.045 1.665 0.288 -0.4595 -0.6354 0.4385 27021TIP3 H237638 2.118 1.766 0.373 -1.4997 -0.4287 1.0948 27022TIP3 OH237639 2.986 1.946 2.503 -0.0593 0.4437 0.3159 27022TIP3 H137640 2.957 1.867 2.549 -0.8988 1.1901 1.1213 27022TIP3 H237641 2.932 1.949 2.424 1.0934 -0.6164 -0.5649 27023TIP3 OH237642 2.993 2.054 1.365 0.3617 -0.4100 0.1687 27023TIP3 H137643 2.953 1.986 1.310 0.1142 0.2816 -0.5301 27023TIP3 H237644 2.997 2.131 1.308 1.2367 -0.0199 0.7433 27024TIP3 OH237645 2.673 7.336 11.393 0.4585 0.2565 -0.8358 27024TIP3 H137646 2.635 7.259 11.351 0.1824 -0.4398 0.6432 27024TIP3 H237647 2.717 7.302 11.471 0.6777 1.5485 -0.3737 27025TIP3 OH237648 11.614 4.385 0.634 -0.3411 0.1789 -0.4028 27025TIP3 H137649 11.523 4.415 0.632 0.0991 1.6111 -1.5621 27025TIP3 H237650 11.659 4.443 0.572 1.1897 -1.0712 -0.5216 27026TIP3 OH237651 0.066 6.606 4.763 -0.2830 0.1974 0.2924 27026TIP3 H137652 0.131 6.590 4.831 -0.7984 1.1372 1.0182 27026TIP3 H237653 0.037 6.695 4.778 0.3031 0.7901 -1.7778 27027TIP3 OH237654 8.881 3.358 10.590 -0.3142 -0.3933 0.4597 27027TIP3 H137655 8.944 3.314 10.534 -0.9349 0.2728 -0.8087 27027TIP3 H237656 8.914 3.447 10.599 -1.8247 0.4384 -1.5399 27028TIP3 OH237657 5.596 0.675 12.329 0.5685 -0.7537 0.0199 27028TIP3 H137658 5.606 0.770 12.327 -0.0052 -0.6831 0.2225 27028TIP3 H237659 5.640 0.648 12.410 -1.8864 -0.3031 1.6153 27029TIP3 OH237660 0.601 9.960 2.947 0.6183 -0.2663 -0.0700 27029TIP3 H137661 0.568 9.894 2.886 -0.1648 0.9271 -0.9920 27029TIP3 H237662 0.591 9.920 3.033 -1.2005 -0.8185 -0.4880 27030TIP3 OH237663 4.549 4.268 2.451 0.3889 -0.3611 0.1376 27030TIP3 H137664 4.538 4.229 2.538 -1.0153 -0.1823 0.0601 27030TIP3 H237665 4.626 4.223 2.414 0.4769 -1.0529 1.1284 27031TIP3 OH237666 3.354 10.899 11.923 0.0289 -0.5330 0.0910 27031TIP3 H137667 3.352 10.807 11.895 2.4616 -0.1932 -1.5111 27031TIP3 H237668 3.445 10.915 11.945 -0.5586 1.2273 1.4442 27032TIP3 OH237669 9.474 5.584 0.968 -0.1276 -0.5432 -0.4147 27032TIP3 H137670 9.459 5.617 1.057 -0.3436 -2.3361 0.2488 27032TIP3 H237671 9.407 5.628 0.915 0.1855 0.7632 0.2256 27033TIP3 OH237672 3.647 4.361 11.702 0.4112 0.5761 -0.3299 27033TIP3 H137673 3.711 4.293 11.680 0.5951 0.8708 -0.7309 27033TIP3 H237674 3.562 4.321 11.683 0.4815 0.2388 0.0510 27034TIP3 OH237675 2.497 11.060 2.415 0.0073 0.2420 0.2190 27034TIP3 H137676 2.480 10.994 2.348 -0.3386 -1.5931 2.0060 27034TIP3 H237677 2.468 11.018 2.496 -2.6693 3.5442 1.1929 27035TIP3 OH237678 6.628 4.107 8.955 0.2184 0.2661 -0.5180 27035TIP3 H137679 6.703 4.146 8.911 0.1800 1.1082 0.1333 27035TIP3 H237680 6.625 4.151 9.040 -1.1688 0.4383 -0.6329 27036TIP3 OH237681 8.036 5.841 13.166 -0.1532 -0.0177 -0.7798 27036TIP3 H137682 8.070 5.930 13.151 -0.9976 0.4373 -0.1244 27036TIP3 H237683 8.113 5.785 13.162 0.6708 0.9616 0.4634 27037TIP3 OH237684 6.331 7.954 11.708 -0.5226 0.5377 -0.1085 27037TIP3 H137685 6.387 7.983 11.780 -1.7823 1.6350 0.4597 27037TIP3 H237686 6.365 7.867 11.686 1.0542 0.9392 0.5556 27038TIP3 OH237687 2.950 2.082 3.819 0.0092 -0.2124 -0.0859 27038TIP3 H137688 3.001 2.147 3.868 -1.0941 0.2298 0.5253 27038TIP3 H237689 2.997 2.072 3.736 0.9313 0.3659 0.3448 27039TIP3 OH237690 2.843 8.969 12.919 0.3387 0.0507 0.4633 27039TIP3 H137691 2.799 9.023 12.985 1.5968 1.8884 -0.1502 27039TIP3 H237692 2.877 9.031 12.855 2.0475 -1.4559 -0.1685 27040TIP3 OH237693 4.151 10.263 9.441 -0.4435 -0.0472 0.0580 27040TIP3 H137694 4.056 10.263 9.433 -0.8670 -1.5106 3.5597 27040TIP3 H237695 4.170 10.323 9.513 1.2210 -0.3990 -0.0359 27041TIP3 OH237696 7.050 1.889 2.417 -0.4594 0.2519 -0.1573 27041TIP3 H137697 7.060 1.873 2.323 -2.2309 0.0586 -0.3606 27041TIP3 H237698 7.001 1.971 2.422 0.3474 0.6964 0.6311 27042TIP3 OH237699 7.171 1.491 2.755 0.0517 0.2389 0.4175 27042TIP3 H137700 7.218 1.517 2.676 0.9348 -0.2921 0.7612 27042TIP3 H237701 7.080 1.483 2.727 0.2086 0.9874 -0.3209 27043TIP3 OH237702 11.075 0.580 5.051 -0.6547 0.7416 0.2416 27043TIP3 H137703 11.063 0.530 4.970 0.6912 -1.2939 1.1953 27043TIP3 H237704 10.986 0.592 5.085 -1.0683 -1.0941 -0.0511 27044TIP3 OH237705 4.524 2.807 12.914 0.1079 -0.1726 0.5419 27044TIP3 H137706 4.533 2.891 12.868 1.2284 -0.2204 0.6331 27044TIP3 H237707 4.517 2.831 13.006 2.3213 -0.1893 0.7820 27045TIP3 OH237708 10.463 2.028 4.818 0.3044 -0.8173 1.0143 27045TIP3 H137709 10.515 1.961 4.862 -1.2406 -1.7612 1.5085 27045TIP3 H237710 10.421 1.981 4.745 1.4645 0.3174 -0.4565 27046TIP3 OH237711 7.850 9.751 8.409 -0.6615 -0.2673 -0.3924 27046TIP3 H137712 7.847 9.686 8.339 -1.6815 0.2333 -0.8468 27046TIP3 H237713 7.782 9.814 8.385 -1.7822 -0.6401 1.6090 27047TIP3 OH237714 5.261 8.877 3.427 -0.0829 -0.2816 0.1529 27047TIP3 H137715 5.245 8.846 3.338 1.4590 0.9602 -0.6134 27047TIP3 H237716 5.349 8.844 3.448 0.5001 1.2901 0.3165 27048TIP3 OH237717 10.497 10.405 4.910 0.1115 0.0524 0.0117 27048TIP3 H137718 10.448 10.453 4.976 -3.5004 0.6327 -2.7266 27048TIP3 H237719 10.455 10.319 4.907 -1.1389 0.6337 -2.5895 27049TIP3 OH237720 3.606 11.459 3.311 0.4540 0.5443 0.0828 27049TIP3 H137721 3.550 11.424 3.241 -0.2680 2.1784 -0.2245 27049TIP3 H237722 3.695 11.442 3.282 0.1456 -0.9395 -0.0629 27050TIP3 OH237723 11.425 2.227 0.669 -0.4209 0.1145 -0.8529 27050TIP3 H137724 11.516 2.200 0.654 0.2717 1.3695 0.8647 27050TIP3 H237725 11.376 2.186 0.597 1.1847 -2.1390 -0.7749 27051TIP3 OH237726 6.684 11.234 3.853 -0.4500 0.1536 -0.3970 27051TIP3 H137727 6.602 11.193 3.827 -0.9690 -0.4873 1.9825 27051TIP3 H237728 6.693 11.212 3.946 1.2845 2.1214 -0.0301 27052TIP3 OH237729 9.389 2.837 2.583 -0.7108 -0.1217 -0.4190 27052TIP3 H137730 9.447 2.842 2.659 0.8346 -0.5131 -1.5246 27052TIP3 H237731 9.437 2.784 2.520 -1.3335 1.3231 -2.1992 27053TIP3 OH237732 0.615 1.020 2.300 0.2141 -0.1489 -0.0066 27053TIP3 H137733 0.709 1.033 2.288 0.2255 0.7978 0.9648 27053TIP3 H237734 0.578 1.032 2.213 0.8193 1.2117 -0.1034 27054TIP3 OH237735 3.951 4.161 2.465 -0.2036 0.1205 0.4366 27054TIP3 H137736 3.923 4.074 2.435 -1.1617 0.7965 -0.7473 27054TIP3 H237737 3.997 4.145 2.547 -1.2337 -1.4159 0.7573 27055TIP3 OH237738 8.882 10.164 2.941 -0.0005 -0.0762 -0.0801 27055TIP3 H137739 8.802 10.211 2.916 0.4727 0.6058 -0.3537 27055TIP3 H237740 8.904 10.112 2.864 1.2256 1.7064 -1.0105 27056TIP3 OH237741 4.013 6.366 3.204 -0.1881 -0.1486 -0.1968 27056TIP3 H137742 3.979 6.407 3.283 0.1030 1.5945 -0.9231 27056TIP3 H237743 3.951 6.391 3.136 0.6743 0.1599 -0.8948 27057TIP3 OH237744 0.810 7.865 3.087 0.0076 0.1947 -0.3097 27057TIP3 H137745 0.858 7.787 3.116 -1.9183 -0.5669 1.0523 27057TIP3 H237746 0.791 7.848 2.995 0.6026 -0.4111 -0.3301 27058TIP3 OH237747 6.033 4.396 13.072 -0.8669 0.2729 0.0080 27058TIP3 H137748 5.938 4.392 13.080 -0.8205 -0.6098 0.1640 27058TIP3 H237749 6.058 4.312 13.035 -0.1259 0.4314 0.1324 27059TIP3 OH237750 9.477 9.448 2.792 0.8836 0.2184 -0.2023 27059TIP3 H137751 9.564 9.482 2.811 1.0775 -0.3832 -0.0083 27059TIP3 H237752 9.418 9.511 2.834 1.2210 0.5844 -0.2685 27060TIP3 OH237753 2.108 0.489 1.572 -0.4666 -0.1763 0.6409 27060TIP3 H137754 2.133 0.446 1.491 -0.2711 -0.8228 1.0359 27060TIP3 H237755 2.105 0.582 1.550 -0.8018 -0.3764 -0.2017 27061TIP3 OH237756 11.027 9.540 2.570 0.1774 -0.3505 0.0099 27061TIP3 H137757 11.119 9.519 2.556 0.2003 -0.3196 0.1099 27061TIP3 H237758 11.003 9.491 2.649 -0.4557 -2.0555 -1.1610 27062TIP3 OH237759 0.484 1.292 2.866 0.1485 -0.1176 0.0494 27062TIP3 H137760 0.483 1.217 2.926 -2.5859 0.4926 0.9355 27062TIP3 H237761 0.491 1.368 2.922 0.9719 0.3859 -0.7077 27063TIP3 OH237762 7.950 9.387 3.582 0.1941 -0.6443 -0.0051 27063TIP3 H137763 7.988 9.460 3.532 -0.3038 1.0170 1.9255 27063TIP3 H237764 8.019 9.321 3.584 1.5226 0.7084 0.1231 27064TIP3 OH237765 2.601 11.051 12.494 -0.3907 -0.1397 -0.0672 27064TIP3 H137766 2.517 11.007 12.480 -1.4315 1.7413 -0.1011 27064TIP3 H237767 2.634 11.014 12.576 -0.7723 -1.5636 -0.5211 27065TIP3 OH237768 10.424 1.121 2.439 -0.5020 -0.0293 0.6683 27065TIP3 H137769 10.349 1.064 2.424 -0.2947 -0.0172 -0.4595 27065TIP3 H237770 10.478 1.111 2.361 -0.7464 2.1562 0.1656 27066TIP3 OH237771 2.763 8.275 10.443 -0.0767 0.0174 -0.1618 27066TIP3 H137772 2.762 8.351 10.385 -0.5385 -0.9925 -1.5629 27066TIP3 H237773 2.670 8.254 10.456 0.0444 -0.2372 0.3145 27067TIP3 OH237774 7.853 3.739 0.928 0.1102 -0.0406 -0.2444 27067TIP3 H137775 7.791 3.673 0.896 0.0386 0.0894 -0.3719 27067TIP3 H237776 7.889 3.700 1.008 0.9812 -0.7732 -0.9756 27068TIP3 OH237777 9.919 7.412 4.682 -0.0532 0.6255 0.1529 27068TIP3 H137778 9.911 7.380 4.772 0.5624 -1.5356 -0.5057 27068TIP3 H237779 9.920 7.333 4.628 0.3063 1.8396 -1.7183 27069TIP3 OH237780 4.784 10.291 11.822 -0.3247 -0.3713 0.1540 27069TIP3 H137781 4.803 10.198 11.811 1.0541 -0.0346 -0.5903 27069TIP3 H237782 4.851 10.335 11.769 -1.2055 1.0299 0.1653 27070TIP3 OH237783 8.975 3.384 2.169 -0.0142 -0.3850 0.2874 27070TIP3 H137784 8.998 3.301 2.126 1.5096 1.4395 -2.7205 27070TIP3 H237785 9.059 3.418 2.201 -0.6593 -0.0614 1.7267 27071TIP3 OH237786 8.917 8.374 3.215 -0.3580 -0.0185 -0.3826 27071TIP3 H137787 8.931 8.427 3.293 1.9218 -1.9069 0.6265 27071TIP3 H237788 8.860 8.427 3.159 2.0486 3.6620 0.3369 27072TIP3 OH237789 2.380 8.572 3.984 0.4717 0.8583 0.6636 27072TIP3 H137790 2.291 8.541 4.004 0.6430 0.6428 1.1214 27072TIP3 H237791 2.374 8.607 3.895 0.0063 0.5401 0.5638 27073TIP3 OH237792 5.201 2.891 11.302 -0.4273 -0.6083 -0.3165 27073TIP3 H137793 5.195 2.976 11.345 0.7862 -0.0797 -1.1374 27073TIP3 H237794 5.126 2.888 11.243 0.1087 0.3666 -1.0706 27074TIP3 OH237795 9.335 11.422 1.545 0.1337 -0.1132 0.3615 27074TIP3 H137796 9.348 11.385 1.458 1.3026 1.4876 -0.1871 27074TIP3 H237797 9.413 11.474 1.561 0.3216 -1.0266 2.7470 27075TIP3 OH237798 4.333 4.103 3.121 0.6765 0.6479 0.4143 27075TIP3 H137799 4.421 4.075 3.094 0.7841 0.5063 0.9180 27075TIP3 H237800 4.346 4.144 3.207 0.5126 2.1079 -0.2163 27076TIP3 OH237801 3.338 1.574 2.003 0.0907 -0.3168 -0.1969 27076TIP3 H137802 3.384 1.556 1.921 -0.1501 -0.1709 -0.3651 27076TIP3 H237803 3.402 1.553 2.071 0.7927 0.9371 -0.4411 27077TIP3 OH237804 0.581 6.399 11.192 -0.0147 -0.2658 0.2182 27077TIP3 H137805 0.549 6.470 11.247 -0.1386 -0.2446 0.1188 27077TIP3 H237806 0.519 6.395 11.119 0.0502 -0.4087 0.1707 27078TIP3 OH237807 8.215 6.572 4.004 0.1698 0.1931 0.4109 27078TIP3 H137808 8.145 6.638 3.996 0.2491 0.2086 -0.2005 27078TIP3 H237809 8.195 6.508 3.936 1.9710 1.3307 -1.2884 27079TIP3 OH237810 9.410 6.056 13.190 -0.3341 -0.1510 -0.0786 27079TIP3 H137811 9.444 6.095 13.109 1.1732 -1.2945 -0.0466 27079TIP3 H237812 9.337 6.001 13.161 0.7731 -1.2907 -0.8599 27080TIP3 OH237813 2.012 6.214 3.883 0.4320 -0.7350 -0.7668 27080TIP3 H137814 1.953 6.139 3.894 0.3305 -0.5508 0.0230 27080TIP3 H237815 2.096 6.183 3.916 -0.1433 0.1810 1.7770 27081TIP3 OH237816 2.920 5.695 11.868 0.7212 -0.4223 -0.0281 27081TIP3 H137817 2.926 5.600 11.876 -0.1994 -0.3346 3.1551 27081TIP3 H237818 2.826 5.714 11.873 0.9999 0.7136 1.7865 27082TIP3 OH237819 0.576 8.449 2.708 -0.0415 0.2527 -0.1816 27082TIP3 H137820 0.611 8.418 2.792 0.2369 -2.9884 -1.3316 27082TIP3 H237821 0.484 8.421 2.709 -0.2778 0.9921 -0.6138 27083TIP3 OH237822 7.525 7.331 13.612 -0.0441 -0.3300 0.5301 27083TIP3 H137823 7.437 7.309 13.584 -0.0838 -2.1209 1.8981 27083TIP3 H237824 7.577 7.330 13.532 -0.8067 -1.6970 0.0316 27084TIP3 OH237825 6.744 1.740 2.135 -0.1597 0.5424 0.5605 27084TIP3 H137826 6.777 1.822 2.170 0.3608 1.4497 -1.8143 27084TIP3 H237827 6.664 1.723 2.184 0.8954 1.2379 2.6420 27085TIP3 OH237828 9.211 5.691 12.070 0.1170 -0.4871 0.1929 27085TIP3 H137829 9.212 5.739 11.987 -1.7738 1.2874 1.1194 27085TIP3 H237830 9.201 5.599 12.044 2.2516 -0.3099 -1.5669 27086TIP3 OH237831 5.862 1.419 11.275 0.0304 0.8838 -0.0666 27086TIP3 H137832 5.938 1.363 11.265 -0.0089 0.5075 1.4886 27086TIP3 H237833 5.827 1.429 11.187 -0.9152 -2.8505 -0.2456 27087TIP3 OH237834 1.970 4.714 5.057 0.6265 -0.5079 0.2178 27087TIP3 H137835 2.060 4.690 5.036 0.2672 -0.4398 -1.5476 27087TIP3 H237836 1.965 4.808 5.040 0.7653 -0.0511 2.4431 27088TIP3 OH237837 6.484 11.563 3.204 0.5765 0.3839 0.5609 27088TIP3 H137838 6.445 11.634 3.153 0.2979 -0.3651 -0.2986 27088TIP3 H237839 6.561 11.602 3.245 -0.5078 1.6336 1.4898 27089TIP3 OH237840 11.529 9.184 10.998 0.2046 0.1633 -0.1405 27089TIP3 H137841 11.503 9.095 11.019 1.9968 0.1841 2.7035 27089TIP3 H237842 11.600 9.175 10.935 -0.3087 -0.3270 -0.6585 27090TIP3 OH237843 0.011 8.088 1.411 0.6350 0.4492 -0.4645 27090TIP3 H137844 0.079 8.113 1.348 -1.4990 0.0677 -3.0856 27090TIP3 H237845 -0.071 8.110 1.368 -0.9968 -0.8939 1.7655 27091TIP3 OH237846 10.884 4.991 4.898 0.3526 -0.2521 0.3597 27091TIP3 H137847 10.884 5.069 4.842 1.0858 -1.1022 -0.8802 27091TIP3 H237848 10.822 4.932 4.855 -0.9546 -0.0335 1.8309 27092TIP3 OH237849 6.723 10.247 11.178 -0.3524 -0.1055 -0.2754 27092TIP3 H137850 6.707 10.200 11.260 -0.4091 0.2928 -0.0547 27092TIP3 H237851 6.661 10.320 11.181 0.2987 0.4505 -0.2321 27093TIP3 OH237852 6.314 3.819 1.256 -0.1169 -0.1468 -0.2197 27093TIP3 H137853 6.376 3.769 1.309 1.1470 1.8324 0.2847 27093TIP3 H237854 6.320 3.909 1.290 -0.5541 0.8570 -2.5809 27094TIP3 OH237855 2.730 3.567 2.927 0.0684 -0.6172 -0.0846 27094TIP3 H137856 2.654 3.604 2.972 -0.4476 -0.3536 -1.1547 27094TIP3 H237857 2.695 3.526 2.848 0.8267 -2.0405 0.2735 27095TIP3 OH237858 11.484 8.802 0.972 0.2786 -0.1939 -0.2406 27095TIP3 H137859 11.535 8.748 1.031 -1.3781 -1.5003 0.0923 27095TIP3 H237860 11.444 8.869 1.028 0.7580 0.1708 -0.3279 27096TIP3 OH237861 2.688 10.436 0.258 -0.0971 0.6815 0.1891 27096TIP3 H137862 2.598 10.405 0.264 -0.9718 3.1185 1.0239 27096TIP3 H237863 2.726 10.416 0.344 0.5686 -1.3863 -0.5517 27097TIP3 OH237864 3.083 10.665 1.465 0.1187 0.0921 -0.0175 27097TIP3 H137865 3.110 10.713 1.543 0.1731 -2.4944 1.6649 27097TIP3 H237866 3.149 10.597 1.454 -2.1333 -2.3594 0.3870 27098TIP3 OH237867 10.352 9.341 4.256 -0.5658 0.1614 0.2031 27098TIP3 H137868 10.407 9.263 4.269 1.2543 1.2387 -0.6695 27098TIP3 H237869 10.310 9.354 4.340 1.1938 -0.2469 1.2055 27099TIP3 OH237870 10.242 3.097 1.972 -0.0513 -0.6806 -0.0155 27099TIP3 H137871 10.322 3.044 1.971 -0.8798 -1.9684 -0.9995 27099TIP3 H237872 10.173 3.037 1.944 -1.3371 0.4672 0.5859 27100TIP3 OH237873 1.580 0.792 2.767 0.2944 0.4616 0.3327 27100TIP3 H137874 1.650 0.727 2.773 0.2577 0.1214 -1.9501 27100TIP3 H237875 1.505 0.750 2.810 0.7043 -0.3491 0.2843 27101TIP3 OH237876 2.206 7.523 11.402 -0.3055 0.2664 -0.3337 27101TIP3 H137877 2.214 7.591 11.469 0.7443 0.7816 -0.9476 27101TIP3 H237878 2.188 7.572 11.321 -0.8644 -0.2903 -0.5535 27102TIP3 OH237879 11.564 10.378 13.488 -0.4332 -0.8897 -0.6839 27102TIP3 H137880 11.641 10.398 13.436 0.2881 0.7842 0.9061 27102TIP3 H237881 11.549 10.457 13.540 -1.9856 -1.9252 0.5508 27103TIP3 OH237882 6.381 6.961 1.014 -0.1316 0.4733 0.5101 27103TIP3 H137883 6.377 6.905 0.937 0.1209 0.7164 0.3143 27103TIP3 H237884 6.339 7.043 0.986 0.6568 0.8421 0.3789 27104TIP3 OH237885 7.759 9.288 3.101 0.1263 -0.4575 0.2735 27104TIP3 H137886 7.681 9.281 3.046 0.5613 0.2897 -0.4556 27104TIP3 H237887 7.829 9.315 3.042 0.7219 -0.1413 1.0913 27105TIP3 OH237888 10.407 2.745 12.587 0.5750 -0.1451 -0.0265 27105TIP3 H137889 10.371 2.802 12.520 -1.5611 0.1878 1.2980 27105TIP3 H237890 10.351 2.667 12.584 1.4747 -0.8243 0.2964 27106TIP3 OH237891 11.091 2.056 9.634 0.3293 -0.5429 -0.2296 27106TIP3 H137892 11.000 2.045 9.661 0.1261 0.5286 -0.4559 27106TIP3 H237893 11.099 2.148 9.610 1.7741 -0.3305 0.9189 27107TIP3 OH237894 9.096 4.760 0.699 0.1311 0.4693 -0.6549 27107TIP3 H137895 9.004 4.733 0.693 -0.1101 1.3887 -1.4125 27107TIP3 H237896 9.106 4.826 0.631 0.7713 2.0094 0.8336 27108TIP3 OH237897 3.323 9.541 10.430 0.0103 -0.7094 -0.3438 27108TIP3 H137898 3.314 9.450 10.460 3.5966 -1.2107 -0.3825 27108TIP3 H237899 3.364 9.534 10.344 4.6263 0.7690 1.4195 27109TIP3 OH237900 0.092 8.218 3.226 0.2332 -0.7135 0.0791 27109TIP3 H137901 0.073 8.233 3.318 0.3522 -1.7426 0.2840 27109TIP3 H237902 0.154 8.287 3.203 0.3073 -0.5279 0.8023 27110TIP3 OH237903 7.965 0.958 1.067 -0.0962 -0.3259 0.4096 27110TIP3 H137904 8.008 0.899 1.005 1.4574 0.5026 0.6451 27110TIP3 H237905 7.872 0.955 1.042 0.3691 -0.5697 -1.4962 27111TIP3 OH237906 0.454 6.605 3.078 0.2026 -0.2555 -0.1076 27111TIP3 H137907 0.429 6.615 3.169 0.3582 0.3791 -0.1329 27111TIP3 H237908 0.378 6.634 3.028 0.7511 1.1342 -0.1805 27112TIP3 OH237909 5.709 0.958 2.344 -0.2323 0.0537 0.3086 27112TIP3 H137910 5.790 0.918 2.312 -0.3177 -1.4278 1.7880 27112TIP3 H237911 5.652 0.884 2.363 -2.4048 1.0740 -1.6977 27113TIP3 OH237912 7.053 9.774 3.770 -0.4931 0.6693 -0.7183 27113TIP3 H137913 7.123 9.834 3.797 0.6086 -1.2586 0.9920 27113TIP3 H237914 7.095 9.714 3.708 -0.9509 0.2340 -0.6108 27114TIP3 OH237915 2.311 1.497 2.497 -0.0765 -0.0089 -0.1402 27114TIP3 H137916 2.303 1.469 2.588 -0.1977 -2.3477 -0.7972 27114TIP3 H237917 2.258 1.434 2.448 -0.4308 1.5007 -1.8030 27115TIP3 OH237918 8.015 1.534 2.852 0.0939 -0.4727 -0.0880 27115TIP3 H137919 7.974 1.615 2.822 3.5770 1.2410 -0.6016 27115TIP3 H237920 8.064 1.558 2.930 2.8068 -1.5397 -1.3430 27116TIP3 OH237921 9.321 8.975 1.019 -0.6828 0.5762 0.1514 27116TIP3 H137922 9.300 8.948 0.930 -0.4296 0.8196 0.0153 27116TIP3 H237923 9.277 8.911 1.075 -1.6634 0.9848 -0.1213 27117TIP3 OH237924 11.463 8.010 12.133 0.2467 0.4292 -0.1657 27117TIP3 H137925 11.482 7.955 12.057 0.5116 -0.5343 0.5801 27117TIP3 H237926 11.368 8.002 12.146 0.4004 -0.5563 0.4497 27118TIP3 OH237927 1.347 9.476 1.130 0.1841 0.2338 -0.4679 27118TIP3 H137928 1.420 9.420 1.156 2.5756 2.1352 -2.5725 27118TIP3 H237929 1.334 9.457 1.037 1.6643 3.5617 -1.5164 27119TIP3 OH237930 10.951 3.570 3.179 0.1423 0.0314 -0.0653 27119TIP3 H137931 10.970 3.653 3.223 -0.2959 -0.7414 1.6744 27119TIP3 H237932 11.034 3.543 3.140 0.2541 1.3441 -0.7756 27120TIP3 OH237933 0.248 5.017 1.239 -0.2717 -0.4052 -0.0090 27120TIP3 H137934 0.182 5.075 1.202 0.6807 1.4538 1.0520 27120TIP3 H237935 0.204 4.973 1.312 -0.7326 -0.2555 -0.1963 27121TIP3 OH237936 0.614 9.496 2.987 -0.5806 0.2921 0.3069 27121TIP3 H137937 0.629 9.484 2.893 -1.9598 1.2380 -0.0653 27121TIP3 H237938 0.663 9.576 3.009 -1.0949 0.6630 0.1416 27122TIP3 OH237939 1.044 5.600 2.979 0.3639 0.1140 0.4150 27122TIP3 H137940 1.087 5.546 2.913 -0.2276 -0.6846 0.6654 27122TIP3 H237941 1.046 5.546 3.058 0.6936 0.8903 0.9467 27123TIP3 OH237942 2.188 1.078 11.417 -0.1731 -0.5349 0.1615 27123TIP3 H137943 2.163 0.988 11.436 3.2657 -1.5939 0.3023 27123TIP3 H237944 2.193 1.082 11.321 -2.0038 0.0824 0.0591 27124TIP3 OH237945 8.037 11.088 10.590 0.1841 0.4782 -0.1091 27124TIP3 H137946 8.037 11.180 10.620 0.9172 0.2871 0.5045 27124TIP3 H237947 7.995 11.091 10.504 1.3988 1.6006 -0.7127 27125TIP3 OH237948 0.878 11.151 3.192 -0.1823 0.5679 -0.0930 27125TIP3 H137949 0.894 11.111 3.277 -0.7613 -0.7234 -0.5573 27125TIP3 H237950 0.811 11.218 3.208 0.2646 0.8574 0.5773 27126TIP3 OH237951 5.508 11.524 0.612 0.0334 -0.4825 0.6182 27126TIP3 H137952 5.565 11.544 0.686 -0.4279 0.1813 0.7989 27126TIP3 H237953 5.475 11.435 0.631 -0.7749 0.0146 1.6705 27127TIP3 OH237954 8.485 0.790 1.634 0.6756 -0.2589 0.4392 27127TIP3 H137955 8.562 0.831 1.594 -0.8369 0.4941 -1.8799 27127TIP3 H237956 8.441 0.861 1.680 0.0075 -0.0587 -0.4758 27128TIP3 OH237957 11.109 11.556 2.064 -0.0114 -0.5777 -0.0574 27128TIP3 H137958 11.106 11.572 2.159 -0.7146 -2.2876 0.2641 27128TIP3 H237959 11.138 11.465 2.057 -1.0318 -0.8208 -1.4343 27129TIP3 OH237960 3.259 2.316 2.940 -0.1443 0.1442 -0.4709 27129TIP3 H137961 3.177 2.270 2.918 -0.5210 1.8086 -2.9464 27129TIP3 H237962 3.327 2.252 2.921 -0.7966 -0.7522 0.1095 27130TIP3 OH237963 3.646 10.522 1.312 -0.7896 0.1729 0.4751 27130TIP3 H137964 3.572 10.467 1.336 -1.9863 1.1923 -0.7232 27130TIP3 H237965 3.673 10.490 1.226 -0.1406 0.1407 0.6821 27131TIP3 OH237966 10.621 0.489 10.242 0.2936 0.4903 -0.8235 27131TIP3 H137967 10.657 0.426 10.181 0.9508 -0.1152 0.1492 27131TIP3 H237968 10.556 0.440 10.292 -0.6964 1.1422 -1.4401 27132TIP3 OH237969 3.699 4.947 2.553 1.2937 0.4105 0.1344 27132TIP3 H137970 3.743 5.031 2.565 0.7622 0.6018 0.7801 27132TIP3 H237971 3.632 4.945 2.621 -2.3132 1.8293 -2.9908 27133TIP3 OH237972 10.883 2.822 4.687 0.0503 0.5789 -0.6452 27133TIP3 H137973 10.952 2.874 4.728 -0.2331 -0.1098 0.7835 27133TIP3 H237974 10.811 2.883 4.674 0.0634 0.7626 0.1314 27134TIP3 OH237975 5.227 0.610 3.931 -0.0841 0.3324 -0.3360 27134TIP3 H137976 5.247 0.699 3.903 0.5055 -0.3970 -2.4233 27134TIP3 H237977 5.240 0.611 4.026 0.6923 2.2435 -0.4163 27135TIP3 OH237978 5.847 0.521 2.400 0.4099 -0.0110 -0.0429 27135TIP3 H137979 5.840 0.464 2.476 2.7917 0.1512 0.3607 27135TIP3 H237980 5.820 0.466 2.326 -0.4066 -0.6476 0.7120 27136TIP3 OH237981 1.065 0.987 11.183 -0.0663 0.4070 0.2179 27136TIP3 H137982 1.106 0.910 11.224 1.2062 0.6067 -0.6259 27136TIP3 H237983 1.058 1.050 11.255 1.1015 0.3527 0.4006 27137TIP3 OH237984 8.913 11.582 2.258 0.6447 0.7821 -0.1788 27137TIP3 H137985 8.868 11.666 2.261 -1.3333 -0.0322 -3.0423 27137TIP3 H237986 8.845 11.517 2.278 1.9356 -0.2445 1.1237 27138TIP3 OH237987 6.796 10.763 12.314 -0.2258 -0.1967 -0.1185 27138TIP3 H137988 6.799 10.707 12.392 0.6020 -1.7978 -1.2590 27138TIP3 H237989 6.873 10.739 12.264 -2.1036 -1.1871 -2.7525 27139TIP3 OH237990 2.598 7.953 3.420 -0.4872 -0.3791 0.1293 27139TIP3 H137991 2.658 7.880 3.438 -1.4582 -0.8948 1.4413 27139TIP3 H237992 2.602 8.007 3.499 0.3614 1.1349 -0.9048 27140TIP3 OH237993 0.402 4.497 3.368 -0.6064 0.5313 0.4234 27140TIP3 H137994 0.390 4.578 3.417 -1.6724 0.4527 0.3094 27140TIP3 H237995 0.319 4.483 3.323 -0.2328 -0.3090 -0.0379 27141TIP3 OH237996 4.732 2.833 3.568 0.3951 -0.3615 -0.6605 27141TIP3 H137997 4.794 2.844 3.496 0.8438 0.4459 -0.1686 27141TIP3 H237998 4.786 2.802 3.641 0.1318 -0.1635 -0.3766 27142TIP3 OH237999 7.654 4.700 3.333 0.6809 0.1236 0.5482 27142TIP3 H138000 7.722 4.661 3.387 2.2072 -1.2981 -2.1718 27142TIP3 H238001 7.601 4.626 3.304 1.0127 0.5463 -1.2785 27143TIP3 OH238002 0.965 5.109 4.188 -0.5010 -0.1261 0.2515 27143TIP3 H138003 1.009 5.059 4.257 -1.0011 -0.9053 0.0223 27143TIP3 H238004 0.943 5.043 4.122 -0.5235 0.5226 -0.3925 27144TIP3 OH238005 10.460 2.479 12.166 -0.0924 0.6049 0.6050 27144TIP3 H138006 10.527 2.487 12.099 -1.7021 -0.8899 -1.2983 27144TIP3 H238007 10.434 2.569 12.185 -0.4444 1.0597 -1.7376 27145TIP3 OH238008 10.021 4.967 1.398 -0.2471 0.1167 -0.2258 27145TIP3 H138009 9.993 4.878 1.378 0.4532 -0.0174 -0.6568 27145TIP3 H238010 10.066 4.997 1.318 2.0021 -0.1704 0.8498 27146TIP3 OH238011 2.051 7.060 3.657 0.7177 0.1875 -0.4276 27146TIP3 H138012 2.002 7.078 3.737 1.6443 1.8907 -0.1904 27146TIP3 H238013 2.030 6.969 3.636 0.8150 -0.4722 2.0078 27147TIP3 OH238014 2.475 2.583 3.402 -0.2121 -0.1097 -0.0863 27147TIP3 H138015 2.550 2.556 3.349 0.6131 0.6976 0.6401 27147TIP3 H238016 2.464 2.676 3.384 -0.9417 -0.1767 -0.0445 27148TIP3 OH238017 11.307 10.355 10.592 -0.1263 0.1980 0.1136 27148TIP3 H138018 11.213 10.334 10.594 0.3549 -2.5942 -1.1625 27148TIP3 H238019 11.314 10.423 10.525 -1.2810 0.7807 0.5542 27149TIP3 OH238020 1.517 5.402 11.832 -0.4202 -0.1838 0.4697 27149TIP3 H138021 1.459 5.357 11.893 -1.6701 0.2752 -0.3422 27149TIP3 H238022 1.565 5.464 11.887 -1.1154 -0.1716 1.0822 27150TIP3 OH238023 10.569 2.803 10.385 -0.0154 -0.0514 -0.7770 27150TIP3 H138024 10.501 2.854 10.340 -0.2716 0.5741 0.2943 27150TIP3 H238025 10.525 2.724 10.415 0.0603 -0.2772 -1.2467 27151TIP3 OH238026 10.652 10.957 1.006 0.4369 -0.2550 -0.4913 27151TIP3 H138027 10.566 10.916 1.014 -1.1900 3.2083 3.1179 27151TIP3 H238028 10.635 11.041 0.962 2.1375 0.1483 -0.4673 27152TIP3 OH238029 5.388 4.678 4.556 -0.3993 -0.6235 -0.4724 27152TIP3 H138030 5.367 4.739 4.485 -3.0755 1.2145 1.6859 27152TIP3 H238031 5.482 4.689 4.571 -0.6382 2.5428 -0.6539 27153TIP3 OH238032 8.181 6.903 13.197 -0.3166 -0.5493 -0.1623 27153TIP3 H138033 8.139 6.818 13.209 -0.0005 -0.6568 0.1818 27153TIP3 H238034 8.166 6.949 13.279 -1.0706 -0.0107 -0.5902 27154TIP3 OH238035 4.234 7.710 13.587 -0.2648 0.3601 0.8925 27154TIP3 H138036 4.175 7.776 13.551 0.5291 -0.2300 -1.7404 27154TIP3 H238037 4.274 7.669 13.510 1.8054 -0.8796 2.5071 27155TIP3 OH238038 8.915 5.143 3.623 0.0456 -0.2143 0.2492 27155TIP3 H138039 8.898 5.082 3.551 -2.4888 -0.0662 0.6548 27155TIP3 H238040 8.973 5.209 3.585 -0.6652 -0.5107 -1.4636 27156TIP3 OH238041 3.715 11.178 3.113 0.7285 -0.2601 -0.0127 27156TIP3 H138042 3.690 11.186 3.205 0.0319 4.0058 -0.3926 27156TIP3 H238043 3.632 11.186 3.065 1.2506 -1.0098 -1.0761 27157TIP3 OH238044 0.758 3.172 4.354 0.0680 -0.2499 0.1097 27157TIP3 H138045 0.665 3.191 4.341 0.0313 -0.2703 0.3304 27157TIP3 H238046 0.788 3.137 4.270 -0.5336 -1.8576 0.5372 27158TIP3 OH238047 10.648 8.656 0.556 0.3602 -0.0180 0.1445 27158TIP3 H138048 10.731 8.704 0.562 0.2871 0.1261 0.0122 27158TIP3 H238049 10.653 8.591 0.626 0.1915 0.6000 0.7326 27159TIP3 OH238050 1.908 2.468 3.269 0.0165 -0.4688 0.2537 27159TIP3 H138051 1.974 2.470 3.200 -0.0814 -0.2958 0.1657 27159TIP3 H238052 1.825 2.479 3.223 0.0655 1.4835 0.5747 27160TIP3 OH238053 11.389 8.173 1.133 0.1545 0.1860 -0.3066 27160TIP3 H138054 11.398 8.265 1.112 1.5163 0.1734 0.1121 27160TIP3 H238055 11.448 8.128 1.072 2.4735 -0.0345 1.9253 27161TIP3 OH238056 1.097 6.389 11.003 -0.7499 0.5668 -0.3284 27161TIP3 H138057 1.141 6.473 10.994 -1.5225 0.8930 -1.1028 27161TIP3 H238058 1.087 6.357 10.914 -2.3901 0.6566 -0.1998 27162TIP3 OH238059 2.132 6.176 12.026 -0.0168 0.1788 1.0964 27162TIP3 H138060 2.051 6.217 11.997 0.2268 1.2741 1.8822 27162TIP3 H238061 2.141 6.205 12.117 1.7356 0.8737 0.7422 27163TIP3 OH238062 2.242 9.078 4.031 0.0449 -0.3656 -0.0594 27163TIP3 H138063 2.202 9.018 3.967 -0.0273 -0.0597 -0.3017 27163TIP3 H238064 2.265 9.022 4.105 -1.0653 -0.5128 0.1879 27164TIP3 OH238065 1.376 1.862 4.181 0.3163 0.4128 -0.9887 27164TIP3 H138066 1.390 1.775 4.219 -2.4093 0.2696 -0.1236 27164TIP3 H238067 1.341 1.844 4.094 -1.3910 0.5484 -0.3726 27165TIP3 OH238068 7.428 3.661 4.028 0.7776 0.7966 0.3011 27165TIP3 H138069 7.430 3.595 3.959 1.7166 2.7652 -1.6736 27165TIP3 H238070 7.334 3.675 4.045 0.5554 -1.1594 0.9876 27166TIP3 OH238071 6.821 0.724 1.741 0.3165 0.0580 0.2495 27166TIP3 H138072 6.853 0.710 1.830 1.0598 1.1263 0.1710 27166TIP3 H238073 6.726 0.732 1.750 0.5359 2.0965 1.2369 27167TIP3 OH238074 0.371 8.324 0.262 0.0335 0.5935 -0.6219 27167TIP3 H138075 0.326 8.357 0.340 0.8725 1.8811 -0.6407 27167TIP3 H238076 0.342 8.233 0.254 0.3756 0.2338 1.5268 27168TIP3 OH238077 8.509 1.098 4.092 -0.0696 0.2133 -0.1834 27168TIP3 H138078 8.479 1.189 4.097 -0.5779 0.0295 0.1682 27168TIP3 H238079 8.585 1.094 4.150 0.2259 0.5176 -0.5458 27169TIP3 OH238080 7.657 6.243 4.561 -0.0162 -0.8455 0.2075 27169TIP3 H138081 7.575 6.275 4.524 -0.2177 0.7538 1.9348 27169TIP3 H238082 7.643 6.150 4.575 -1.5106 -0.6059 0.4090 27170TIP3 OH238083 3.640 4.622 3.154 -0.2263 -0.4673 0.0828 27170TIP3 H138084 3.683 4.539 3.134 -1.6848 -0.8943 -1.6396 27170TIP3 H238085 3.555 4.597 3.189 -0.3415 0.3067 0.3804 27171TIP3 OH238086 1.553 0.145 0.902 -0.7091 0.4924 0.6375 27171TIP3 H138087 1.505 0.127 0.983 -1.1635 0.3024 0.3255 27171TIP3 H238088 1.592 0.062 0.878 -0.5195 0.5640 0.6946 27172TIP3 OH238089 7.082 9.603 0.436 0.3132 0.3457 0.6377 27172TIP3 H138090 7.080 9.508 0.448 0.3417 0.1906 -0.4767 27172TIP3 H238091 7.146 9.634 0.500 0.0491 -0.3412 1.2519 27173TIP3 OH238092 2.973 1.789 2.962 -0.0188 0.2223 -0.7203 27173TIP3 H138093 3.022 1.736 2.900 -0.8735 1.0030 -2.1337 27173TIP3 H238094 3.040 1.833 3.015 0.7041 -2.0179 0.3474 27174TIP3 OH238095 0.462 4.813 13.458 0.4919 0.3621 -0.1924 27174TIP3 H138096 0.398 4.767 13.513 0.4998 0.2244 -0.2964 27174TIP3 H238097 0.428 4.902 13.450 -1.0190 -0.3264 -2.2994 27175TIP3 OH238098 1.053 4.037 13.178 -0.5795 -0.4901 -0.5273 27175TIP3 H138099 1.062 3.941 13.176 -0.7683 -0.5311 0.1890 27175TIP3 H238100 1.123 4.066 13.237 -0.7233 -0.2139 -0.4934 27176TIP3 OH238101 1.673 11.454 12.990 0.2136 0.2571 -0.1681 27176TIP3 H138102 1.674 11.406 12.907 -0.8552 -0.9373 0.4762 27176TIP3 H238103 1.583 11.446 13.021 0.1384 2.2565 0.2471 27177TIP3 OH238104 0.356 6.506 1.650 0.2029 0.3305 0.1067 27177TIP3 H138105 0.423 6.491 1.717 0.6593 -1.4512 -0.6890 27177TIP3 H238106 0.374 6.595 1.618 0.2123 1.0599 2.0416 27178TIP3 OH238107 0.962 4.576 4.138 0.0447 0.0627 -0.2120 27178TIP3 H138108 0.978 4.486 4.168 -1.3126 -0.4835 -1.0226 27178TIP3 H238109 0.877 4.599 4.176 -0.6997 0.1357 -1.8415 27179TIP3 OH238110 7.929 5.298 2.647 0.2444 -0.2778 -0.0312 27179TIP3 H138111 7.843 5.282 2.685 -0.9457 1.8612 -1.6199 27179TIP3 H238112 7.921 5.273 2.555 0.1069 3.2349 -1.0992 27180TIP3 OH238113 5.205 0.422 0.991 0.0969 0.5254 -0.6042 27180TIP3 H138114 5.224 0.509 1.026 1.7826 -0.0802 0.1373 27180TIP3 H238115 5.291 0.388 0.966 -0.2103 -1.7287 1.1180 27181TIP3 OH238116 3.037 1.876 0.792 0.1358 0.0064 0.5566 27181TIP3 H138117 3.092 1.802 0.819 0.8256 -0.6711 -2.3380 27181TIP3 H238118 3.077 1.907 0.711 -2.2920 1.1550 -0.2966 27182TIP3 OH238119 4.434 9.320 13.424 0.0711 -0.3255 -0.0058 27182TIP3 H138120 4.460 9.412 13.431 -1.2985 0.0843 -0.1436 27182TIP3 H238121 4.419 9.292 13.514 -0.5069 -0.1110 -0.0321 27183TIP3 OH238122 8.925 5.815 3.372 -0.2639 -0.1112 0.7011 27183TIP3 H138123 8.935 5.725 3.339 -1.0075 -0.8417 2.3435 27183TIP3 H238124 8.876 5.805 3.453 -0.3883 1.8109 0.9008 27184TIP3 OH238125 7.822 4.585 2.400 -0.0776 -0.4203 -0.1423 27184TIP3 H138126 7.737 4.542 2.395 -0.2218 -0.1909 0.3183 27184TIP3 H238127 7.810 4.656 2.464 0.2497 0.0883 -0.6338 27185TIP3 OH238128 9.796 7.587 3.021 0.5306 0.1391 0.0762 27185TIP3 H138129 9.711 7.627 3.003 1.3885 1.4953 -1.2627 27185TIP3 H238130 9.859 7.642 2.974 2.1788 -0.7274 1.1398 27186TIP3 OH238131 6.636 11.600 2.232 -0.1482 -0.7186 -0.1569 27186TIP3 H138132 6.728 11.625 2.244 -0.4225 1.0524 -1.2659 27186TIP3 H238133 6.605 11.580 2.320 0.7617 0.7779 0.5540 27187TIP3 OH238134 6.240 2.602 12.887 -0.2693 -0.0915 0.0595 27187TIP3 H138135 6.145 2.615 12.883 -0.2850 0.8584 2.4057 27187TIP3 H238136 6.277 2.690 12.880 0.3622 -0.2977 0.6582 27188TIP3 OH238137 1.268 9.953 0.027 0.1987 0.1964 -0.2733 27188TIP3 H138138 1.239 9.909 -0.053 0.4126 -0.4986 0.0281 27188TIP3 H238139 1.298 9.882 0.084 1.9742 0.8466 -0.3586 27189TIP3 OH238140 8.582 6.919 12.059 -0.0641 -0.1258 0.0820 27189TIP3 H138141 8.557 6.954 11.973 -0.6923 2.1530 1.1216 27189TIP3 H238142 8.672 6.948 12.071 -0.9940 2.4694 1.4973 27190TIP3 OH238143 8.339 0.640 1.468 -0.3547 0.2626 0.4581 27190TIP3 H138144 8.396 0.563 1.466 -1.3919 -0.6338 2.2606 27190TIP3 H238145 8.377 0.696 1.535 -0.5924 0.4863 0.4065 27191TIP3 OH238146 9.654 5.152 1.329 0.2848 -0.7418 0.5093 27191TIP3 H138147 9.679 5.230 1.280 -2.1770 0.5567 1.1667 27191TIP3 H238148 9.713 5.152 1.405 0.3660 0.4390 0.4637 27192TIP3 OH238149 2.497 2.969 2.712 0.0028 -0.0054 -0.1761 27192TIP3 H138150 2.437 2.972 2.786 -0.2700 -3.0513 -0.1300 27192TIP3 H238151 2.441 2.984 2.636 -0.2153 0.4060 0.0608 27193TIP3 OH238152 1.830 8.446 2.869 0.2599 -0.3466 0.1300 27193TIP3 H138153 1.871 8.405 2.792 -0.0386 0.7620 -0.6475 27193TIP3 H238154 1.889 8.517 2.893 -0.8726 0.8796 -0.6269 27194TIP3 OH238155 8.945 4.020 9.721 -0.2600 -0.2653 0.0615 27194TIP3 H138156 9.025 4.053 9.679 -0.4924 -1.0450 -1.0314 27194TIP3 H238157 8.947 3.926 9.705 -2.0241 -0.1574 -1.1133 27195TIP3 OH238158 11.316 5.462 11.610 -0.2128 0.1578 -0.1307 27195TIP3 H138159 11.407 5.487 11.591 0.1215 -1.1346 -0.3375 27195TIP3 H238160 11.304 5.380 11.563 -1.6205 0.4895 -0.3867 27196TIP3 OH238161 4.831 5.069 1.463 -0.0381 -0.9278 0.4672 27196TIP3 H138162 4.743 5.106 1.458 0.5086 0.5407 1.1436 27196TIP3 H238163 4.818 4.975 1.471 -1.4928 -0.9511 -1.4920 27197TIP3 OH238164 4.896 11.022 0.457 -0.5273 -0.1934 0.0672 27197TIP3 H138165 4.902 11.001 0.364 -1.2473 0.8028 -0.2223 27197TIP3 H238166 4.907 11.117 0.460 2.4197 -0.4669 1.2877 27198TIP3 OH238167 2.427 1.815 12.400 0.7051 0.2269 0.0861 27198TIP3 H138168 2.463 1.902 12.415 -1.5992 1.0113 1.6360 27198TIP3 H238169 2.477 1.758 12.457 1.0575 0.8588 0.4122 27199TIP3 OH238170 3.773 6.376 4.157 0.6512 -0.1059 0.1127 27199TIP3 H138171 3.835 6.400 4.226 0.0259 0.8719 0.3555 27199TIP3 H238172 3.779 6.447 4.094 -0.5570 0.2462 0.3727 27200TIP3 OH238173 11.139 10.920 3.195 0.1321 0.1587 -0.9663 27200TIP3 H138174 11.195 10.893 3.267 0.8047 1.0901 -1.1215 27200TIP3 H238175 11.129 10.841 3.141 -1.1666 -0.8236 0.6094 27201TIP3 OH238176 0.681 8.726 2.827 0.3517 0.1793 0.7368 27201TIP3 H138177 0.703 8.781 2.902 -1.3607 0.2230 1.2449 27201TIP3 H238178 0.696 8.636 2.858 2.6041 0.2693 0.0880 27202TIP3 OH238179 6.498 3.521 13.406 0.2361 0.2704 0.0765 27202TIP3 H138180 6.507 3.590 13.341 1.5030 0.7441 0.7341 27202TIP3 H238181 6.512 3.564 13.490 -2.6109 -0.0598 0.8463 27203TIP3 OH238182 10.397 4.951 3.969 -0.3463 0.4553 -0.0981 27203TIP3 H138183 10.357 5.012 4.031 -0.7769 -0.2263 0.3156 27203TIP3 H238184 10.365 4.980 3.883 0.0100 1.2196 0.0175 27204TIP3 OH238185 4.946 9.986 1.685 0.2572 -0.3415 0.7672 27204TIP3 H138186 4.855 10.010 1.670 0.2824 0.0352 1.1984 27204TIP3 H238187 4.986 10.064 1.725 0.8893 -0.3297 0.1430 27205TIP3 OH238188 2.372 1.089 4.010 0.1412 0.0094 0.0369 27205TIP3 H138189 2.344 1.107 4.100 0.4230 0.3409 0.0613 27205TIP3 H238190 2.462 1.120 4.006 1.9839 -4.5062 1.0549 27206TIP3 OH238191 6.340 6.872 10.115 0.2353 0.3822 0.1836 27206TIP3 H138192 6.271 6.809 10.137 0.6981 -0.8207 -1.5874 27206TIP3 H238193 6.300 6.930 10.049 1.5292 -1.9540 -2.9151 27207TIP3 OH238194 4.686 2.711 9.297 -0.0728 -0.0588 -0.4942 27207TIP3 H138195 4.716 2.761 9.373 1.7558 1.1497 -1.9115 27207TIP3 H238196 4.591 2.725 9.295 -0.0326 0.6633 0.9896 27208TIP3 OH238197 4.236 3.656 0.267 0.1773 -0.1294 0.1526 27208TIP3 H138198 4.174 3.723 0.296 0.9082 0.9570 -0.6779 27208TIP3 H238199 4.237 3.592 0.338 -0.7318 0.6076 0.8706 27209TIP3 OH238200 1.556 10.940 11.931 0.4678 -0.2643 -0.4048 27209TIP3 H138201 1.618 11.013 11.931 0.5931 -0.3516 -1.3228 27209TIP3 H238202 1.472 10.979 11.906 0.3662 -0.3085 -0.1342 27210TIP3 OH238203 2.316 4.894 4.863 0.4435 0.0651 0.3780 27210TIP3 H138204 2.402 4.899 4.905 1.0347 -1.8194 -0.4879 27210TIP3 H238205 2.288 4.803 4.877 -0.4194 0.0494 -1.1940 27211TIP3 OH238206 7.620 8.109 0.997 -0.4492 0.3097 -0.1018 27211TIP3 H138207 7.566 8.068 1.064 -0.5551 -0.8280 -0.8675 27211TIP3 H238208 7.593 8.067 0.915 -0.1414 1.4937 -0.8287 27212TIP3 OH238209 3.688 2.818 0.661 0.1736 -0.0843 -0.2819 27212TIP3 H138210 3.669 2.878 0.590 -0.9915 0.8066 0.7410 27212TIP3 H238211 3.602 2.793 0.695 0.6301 -1.9969 -0.3775 27213TIP3 OH238212 1.602 5.564 13.477 0.5239 0.2861 0.1854 27213TIP3 H138213 1.601 5.629 13.548 -0.1942 1.2105 -0.6396 27213TIP3 H238214 1.587 5.615 13.397 0.1711 -0.8753 -0.5181 27214TIP3 OH238215 4.279 5.690 2.741 -0.4502 0.1663 -0.1469 27214TIP3 H138216 4.317 5.645 2.816 -0.4116 0.4022 -0.0216 27214TIP3 H238217 4.184 5.684 2.754 -0.4631 2.3143 1.2316 27215TIP3 OH238218 1.200 3.039 2.102 -0.0566 0.4258 0.2265 27215TIP3 H138219 1.145 3.106 2.060 -2.0188 0.3526 2.4882 27215TIP3 H238220 1.202 3.064 2.194 1.4695 -1.1486 0.6669 27216TIP3 OH238221 10.970 11.109 12.797 -0.0358 -0.0753 0.0220 27216TIP3 H138222 10.908 11.100 12.870 -2.5564 -1.6619 -2.1160 27216TIP3 H238223 10.950 11.035 12.740 0.3062 2.1653 -3.2933 27217TIP3 OH238224 7.264 6.657 2.432 0.4734 -0.5196 0.4340 27217TIP3 H138225 7.259 6.580 2.375 0.4838 -1.0281 1.1081 27217TIP3 H238226 7.194 6.645 2.495 1.9317 -1.1879 1.9964 27218TIP3 OH238227 6.286 0.725 0.278 0.0735 -0.5968 0.1865 27218TIP3 H138228 6.290 0.773 0.361 -0.1935 -0.7726 0.3036 27218TIP3 H238229 6.332 0.643 0.294 0.5387 -0.3769 -0.0170 27219TIP3 OH238230 4.967 1.416 9.388 0.4208 -0.8351 -0.3868 27219TIP3 H138231 5.000 1.433 9.300 0.6769 -4.1651 -1.0714 27219TIP3 H238232 5.034 1.360 9.429 0.9832 1.6743 2.5198 27220TIP3 OH238233 3.684 5.384 10.832 0.2386 0.2174 0.3884 27220TIP3 H138234 3.669 5.316 10.897 0.4306 2.6298 3.1927 27220TIP3 H238235 3.613 5.373 10.769 0.4483 -2.6874 0.5180 27221TIP3 OH238236 2.993 2.061 4.243 0.3771 0.5410 -0.7542 27221TIP3 H138237 3.079 2.043 4.206 -0.2792 -1.1734 -1.5849 27221TIP3 H238238 3.002 2.042 4.337 0.8102 -0.0306 -0.9060 27222TIP3 OH238239 2.627 8.761 4.081 0.3129 -0.7762 1.0657 27222TIP3 H138240 2.715 8.797 4.096 0.6012 -1.1042 0.2442 27222TIP3 H238241 2.641 8.689 4.019 -0.3686 -1.6997 1.9569 27223TIP3 OH238242 11.261 5.132 0.305 0.3202 0.2001 0.3920 27223TIP3 H138243 11.347 5.103 0.273 0.6012 -0.9544 2.0821 27223TIP3 H238244 11.277 5.219 0.340 0.8134 -0.0271 0.7402 27224TIP3 OH238245 11.535 7.254 1.749 -0.2626 0.0831 -0.1212 27224TIP3 H138246 11.569 7.167 1.728 2.3651 1.0363 -0.2294 27224TIP3 H238247 11.457 7.237 1.801 -0.0943 -2.3287 -0.5163 27225TIP3 OH238248 6.247 8.464 3.410 -0.1651 0.3902 -0.7694 27225TIP3 H138249 6.165 8.416 3.422 -1.0283 2.0116 0.1628 27225TIP3 H238250 6.225 8.555 3.431 2.2797 0.6171 1.3378 27226TIP3 OH238251 1.202 3.797 1.572 -0.0218 0.1987 -0.4920 27226TIP3 H138252 1.262 3.850 1.520 0.3145 -1.1276 -1.5136 27226TIP3 H238253 1.191 3.716 1.521 -0.7206 -0.6023 0.8675 27227TIP3 OH238254 0.607 1.929 0.107 0.3118 0.3591 0.1580 27227TIP3 H138255 0.526 1.973 0.132 -0.5481 -1.5901 0.9686 27227TIP3 H238256 0.583 1.837 0.098 2.0707 -0.0211 -1.3522 27228TIP3 OH238257 11.154 7.537 0.989 0.3150 0.6153 -0.0064 27228TIP3 H138258 11.108 7.571 1.066 1.5212 -0.1347 1.0898 27228TIP3 H238259 11.245 7.561 1.003 0.5703 0.3201 -1.1275 27229TIP3 OH238260 5.902 4.439 1.234 0.1028 0.1209 -0.5940 27229TIP3 H138261 5.935 4.508 1.177 -0.9087 0.5436 -0.6848 27229TIP3 H238262 5.902 4.479 1.321 -0.2899 0.1657 -0.6151 27230TIP3 OH238263 2.873 2.390 3.597 0.5787 -0.1722 -0.2110 27230TIP3 H138264 2.946 2.380 3.657 1.0270 0.3505 -0.6589 27230TIP3 H238265 2.853 2.484 3.598 -0.7167 -0.4196 0.6264 27231TIP3 OH238266 0.567 2.390 4.681 0.0093 0.2389 -0.0761 27231TIP3 H138267 0.579 2.302 4.645 2.1490 0.1434 0.7101 27231TIP3 H238268 0.649 2.407 4.729 -1.3638 1.6541 1.9190 27232TIP3 OH238269 5.543 0.130 0.173 0.1913 0.3791 0.3616 27232TIP3 H138270 5.489 0.203 0.204 -0.3033 -0.3784 1.3450 27232TIP3 H238271 5.482 0.057 0.164 0.6848 0.0700 -0.6013 27233TIP3 OH238272 6.530 5.325 11.456 0.9916 -0.7434 -0.4191 27233TIP3 H138273 6.567 5.412 11.441 0.2114 -0.1688 0.7984 27233TIP3 H238274 6.590 5.283 11.518 1.2084 -0.9684 -0.7769 27234TIP3 OH238275 4.066 1.651 9.607 0.5039 -0.2903 -0.3940 27234TIP3 H138276 4.073 1.721 9.541 0.4899 -2.0442 -2.3623 27234TIP3 H238277 4.150 1.655 9.654 0.0157 1.8188 0.4166 27235TIP3 OH238278 3.475 4.424 10.338 0.4667 -0.3946 0.4014 27235TIP3 H138279 3.549 4.399 10.393 1.5702 1.9084 0.1128 27235TIP3 H238280 3.494 4.387 10.253 1.5126 0.4618 0.2422 27236TIP3 OH238281 7.125 3.029 4.396 0.5009 0.1843 0.1458 27236TIP3 H138282 7.087 2.941 4.391 1.1939 -0.0845 -0.6069 27236TIP3 H238283 7.073 3.082 4.336 0.9107 -0.0321 -0.4038 27237TIP3 OH238284 9.238 10.364 0.811 -1.0170 -0.4343 -0.3289 27237TIP3 H138285 9.142 10.365 0.809 -1.0650 -2.2263 -0.6686 27237TIP3 H238286 9.259 10.315 0.890 -0.3407 0.5729 0.1364 27238TIP3 OH238287 9.824 1.987 1.249 0.3401 -0.0756 -0.7302 27238TIP3 H138288 9.870 1.914 1.206 0.7625 -1.5392 1.9488 27238TIP3 H238289 9.850 2.064 1.199 3.4327 -1.2171 -1.1257 27239TIP3 OH238290 11.559 0.499 1.658 0.6317 0.1209 -0.0785 27239TIP3 H138291 11.647 0.512 1.693 0.3826 0.6032 0.3906 27239TIP3 H238292 11.508 0.572 1.695 -0.3797 -1.1165 1.0913 27240TIP3 OH238293 3.187 9.654 2.977 -0.2214 0.3802 -0.7452 27240TIP3 H138294 3.202 9.635 3.070 -0.7357 0.4453 -0.6463 27240TIP3 H238295 3.092 9.648 2.966 -0.6732 4.1675 -0.3922 27241TIP3 OH238296 3.968 8.433 2.571 -0.1836 0.0060 -0.2296 27241TIP3 H138297 3.889 8.448 2.518 -0.5640 2.0558 0.8276 27241TIP3 H238298 3.953 8.484 2.650 1.8043 -0.3582 0.4156 27242TIP3 OH238299 11.033 6.698 9.233 0.1884 -0.4417 -0.2505 27242TIP3 H138300 11.055 6.667 9.145 -0.3698 1.2433 -1.0345 27242TIP3 H238301 11.116 6.727 9.270 0.4237 -1.1418 -0.2234 27243TIP3 OH238302 3.430 10.428 2.871 -0.2511 -0.1166 -0.2980 27243TIP3 H138303 3.455 10.517 2.848 -2.5997 1.4275 2.4181 27243TIP3 H238304 3.508 10.392 2.915 -0.1799 1.7884 1.2907 27244TIP3 OH238305 2.772 2.178 9.782 -0.2104 0.1773 -0.3565 27244TIP3 H138306 2.850 2.223 9.749 -0.9277 2.2005 0.5403 27244TIP3 H238307 2.784 2.174 9.877 -0.0913 -1.7771 -0.4120 27245TIP3 OH238308 6.391 5.281 4.892 -0.3765 -0.4643 -0.3620 27245TIP3 H138309 6.385 5.211 4.957 0.1230 -0.1285 0.0531 27245TIP3 H238310 6.476 5.268 4.850 -0.3793 -0.2334 -0.4407 27246TIP3 OH238311 11.638 7.478 1.611 0.2712 -0.9003 -0.2106 27246TIP3 H138312 11.603 7.427 1.684 -1.8302 -0.6449 -0.9674 27246TIP3 H238313 11.580 7.553 1.604 0.7517 -0.6335 -1.8063 27247TIP3 OH238314 11.438 11.397 3.231 0.0168 0.1364 -0.3813 27247TIP3 H138315 11.509 11.388 3.167 -0.1388 -1.2752 -0.3919 27247TIP3 H238316 11.390 11.314 3.225 -2.5501 1.5751 -1.4140 27248TIP3 OH238317 0.821 8.153 1.963 0.1441 -0.3827 0.6755 27248TIP3 H138318 0.846 8.062 1.946 1.1904 -0.2645 1.4517 27248TIP3 H238319 0.758 8.148 2.035 -1.7765 -0.6417 -0.9273 27249TIP3 OH238320 1.902 6.200 0.784 0.3690 -0.0386 0.0865 27249TIP3 H138321 1.911 6.228 0.693 1.9370 -0.2381 0.1511 27249TIP3 H238322 1.885 6.280 0.832 -1.5927 -0.0661 -0.4914 27250TIP3 OH238323 4.255 4.454 2.520 0.1828 0.3612 0.0942 27250TIP3 H138324 4.336 4.447 2.470 1.7554 2.2473 2.1706 27250TIP3 H238325 4.282 4.443 2.611 -1.7136 2.0993 0.9413 27251TIP3 OH238326 10.346 2.214 13.144 0.0420 0.7776 -0.1410 27251TIP3 H138327 10.398 2.291 13.165 1.2467 -0.4010 1.4316 27251TIP3 H238328 10.347 2.209 13.048 -0.6409 3.0466 -0.3266 27252TIP3 OH238329 10.653 2.767 3.032 0.1490 -0.2537 0.6332 27252TIP3 H138330 10.698 2.835 3.082 0.7052 0.3243 -0.6215 27252TIP3 H238331 10.689 2.773 2.944 -0.7248 -1.3271 0.1714 27253TIP3 OH238332 3.715 6.870 2.393 -0.2581 -0.6037 0.4284 27253TIP3 H138333 3.744 6.929 2.463 1.2123 -0.0171 -0.6088 27253TIP3 H238334 3.653 6.923 2.342 0.4204 -0.2213 -0.0166 27254TIP3 OH238335 8.798 1.250 12.591 0.0711 0.1657 -0.4474 27254TIP3 H138336 8.748 1.324 12.627 2.7246 1.7888 0.2144 27254TIP3 H238337 8.843 1.212 12.666 -1.0223 -2.0351 -0.8304 27255TIP3 OH238338 0.815 0.235 9.526 -0.3992 0.9408 -0.0249 27255TIP3 H138339 0.883 0.300 9.543 0.8344 -0.6802 1.7723 27255TIP3 H238340 0.743 0.260 9.583 -0.5718 1.6108 -0.5318 27256TIP3 OH238341 7.477 4.311 11.055 0.0499 0.1823 -0.2681 27256TIP3 H138342 7.428 4.315 11.137 0.6175 -1.1379 0.1641 27256TIP3 H238343 7.411 4.326 10.987 -0.3175 1.9798 0.4218 27257TIP3 OH238344 2.644 2.777 4.648 -0.2821 0.8319 0.3045 27257TIP3 H138345 2.588 2.700 4.659 0.4502 0.4694 1.9073 27257TIP3 H238346 2.607 2.842 4.707 -0.4983 1.4788 -0.5395 27258TIP3 OH238347 5.109 0.509 10.628 -0.4686 0.4142 0.3136 27258TIP3 H138348 5.096 0.455 10.706 0.4428 0.5441 0.5707 27258TIP3 H238349 5.133 0.446 10.560 0.0978 0.4321 0.4882 27259TIP3 OH238350 5.575 10.646 1.784 0.7710 0.2796 -0.3623 27259TIP3 H138351 5.557 10.588 1.710 -1.1736 0.2529 0.0780 27259TIP3 H238352 5.493 10.693 1.799 1.5760 1.4023 0.8299 27260TIP3 OH238353 0.602 3.103 9.260 -0.0554 -0.3712 -1.0715 27260TIP3 H138354 0.565 3.067 9.180 -0.7424 -2.4273 0.0875 27260TIP3 H238355 0.643 3.028 9.303 0.1749 0.6420 0.5611 27261TIP3 OH238356 5.983 3.132 13.191 -0.7359 0.6333 -0.1940 27261TIP3 H138357 5.919 3.197 13.162 -2.6749 -1.8525 -1.9047 27261TIP3 H238358 5.981 3.139 13.287 -1.0777 2.8116 -0.2921 27262TIP3 OH238359 3.239 2.594 2.850 0.3811 0.3775 0.4105 27262TIP3 H138360 3.151 2.620 2.823 -0.2334 0.1821 2.0829 27262TIP3 H238361 3.233 2.499 2.863 1.6903 -0.1838 -2.3329 27263TIP3 OH238362 11.193 8.259 1.310 0.0014 -0.2777 0.3645 27263TIP3 H138363 11.164 8.184 1.361 -0.5324 0.3011 0.9281 27263TIP3 H238364 11.268 8.226 1.259 3.4011 0.0774 4.5984 27264TIP3 OH238365 3.460 9.419 0.367 0.0505 0.1785 -0.0803 27264TIP3 H138366 3.534 9.461 0.410 0.2350 -0.9796 0.7621 27264TIP3 H238367 3.388 9.425 0.430 -1.0471 2.4908 -1.3909 27265TIP3 OH238368 10.156 10.241 12.157 -0.2154 0.3430 -0.3272 27265TIP3 H138369 10.248 10.261 12.169 0.0937 -0.8380 -0.6021 27265TIP3 H238370 10.152 10.145 12.159 -1.4228 0.3774 -0.3933 27266TIP3 OH238371 1.158 9.015 12.784 0.1421 0.0135 -0.0705 27266TIP3 H138372 1.241 9.059 12.765 -0.0362 0.1169 -0.6291 27266TIP3 H238373 1.182 8.924 12.801 0.1505 -0.5752 -2.7688 27267TIP3 OH238374 1.223 3.481 4.159 -0.1031 0.2476 0.4834 27267TIP3 H138375 1.148 3.540 4.163 -0.8712 -0.7773 2.2059 27267TIP3 H238376 1.192 3.406 4.109 -1.2851 -1.4642 3.5261 27268TIP3 OH238377 4.050 3.592 10.892 0.0669 -0.2014 0.0917 27268TIP3 H138378 3.967 3.621 10.931 0.3530 0.1389 0.4666 27268TIP3 H238379 4.110 3.665 10.909 0.1324 0.0762 -1.2415 27269TIP3 OH238380 5.333 5.688 2.048 0.1086 -0.5099 -0.0166 27269TIP3 H138381 5.360 5.712 2.137 0.4120 -0.9844 0.0262 27269TIP3 H238382 5.393 5.736 1.991 -0.9161 0.8215 -0.0156 27270TIP3 OH238383 2.344 9.267 3.198 0.3054 -0.7336 0.0095 27270TIP3 H138384 2.289 9.203 3.153 0.9281 -1.0892 -0.2450 27270TIP3 H238385 2.433 9.247 3.171 0.5152 0.2528 -0.0909 27271TIP3 OH238386 4.599 9.201 10.262 -0.1589 -0.3293 -0.3137 27271TIP3 H138387 4.653 9.278 10.281 0.0295 -0.5854 0.2007 27271TIP3 H238388 4.606 9.146 10.340 -1.2870 -0.2975 -0.1662 27272TIP3 OH238389 0.622 7.698 4.268 0.1035 0.1461 -0.4181 27272TIP3 H138390 0.595 7.786 4.240 -0.6376 0.4133 1.0048 27272TIP3 H238391 0.624 7.704 4.364 1.6916 -0.9328 -0.3573 27273TIP3 OH238392 2.532 5.025 11.078 -0.3325 0.2047 0.5258 27273TIP3 H138393 2.461 5.057 11.022 0.9398 0.9918 -0.7114 27273TIP3 H238394 2.557 5.101 11.131 1.1004 0.6616 -0.7199 27274TIP3 OH238395 0.961 3.379 13.300 -0.3924 -0.5976 0.1447 27274TIP3 H138396 0.922 3.467 13.302 -1.4662 -1.0694 0.7679 27274TIP3 H238397 1.049 3.393 13.265 -0.0582 0.9301 1.4504 27275TIP3 OH238398 5.330 5.307 9.908 -0.2305 -0.4392 0.0414 27275TIP3 H138399 5.298 5.396 9.888 -0.4351 -0.6438 -0.5841 27275TIP3 H238400 5.364 5.275 9.824 -1.2946 -1.4099 -0.0436 27276TIP3 OH238401 0.366 5.102 3.840 0.5199 0.0416 -0.1926 27276TIP3 H138402 0.344 5.103 3.747 -1.1810 0.8131 0.1910 27276TIP3 H238403 0.353 5.193 3.869 2.6825 0.2046 0.4633 27277TIP3 OH238404 7.649 0.178 9.359 -0.3210 0.0493 0.0774 27277TIP3 H138405 7.647 0.147 9.269 0.4372 1.0234 -0.2892 27277TIP3 H238406 7.738 0.210 9.372 0.2964 -2.1270 1.9040 27278TIP3 OH238407 8.222 6.693 2.917 -0.1290 -0.0479 0.1261 27278TIP3 H138408 8.230 6.671 2.824 0.7795 0.3628 0.0933 27278TIP3 H238409 8.135 6.731 2.925 -0.0233 0.3778 -0.6549 27279TIP3 OH238410 8.023 2.016 2.317 0.5143 -0.0698 0.0291 27279TIP3 H138411 7.939 2.008 2.272 0.7814 1.3895 -0.8171 27279TIP3 H238412 8.084 1.966 2.262 0.6664 0.9722 -0.7783 27280TIP3 OH238413 11.117 2.717 3.784 0.0830 -0.4868 0.4472 27280TIP3 H138414 11.141 2.702 3.875 1.1084 -0.9273 0.1200 27280TIP3 H238415 11.198 2.745 3.742 -0.3905 -0.2336 -0.3231 27281TIP3 OH238416 8.706 8.104 11.005 0.6396 -0.1556 0.3922 27281TIP3 H138417 8.696 8.083 10.912 -0.9640 -0.0593 0.5089 27281TIP3 H238418 8.680 8.024 11.051 0.4672 0.1070 0.7586 27282TIP3 OH238419 3.962 11.041 13.006 -0.4349 -0.1950 0.3409 27282TIP3 H138420 3.960 11.015 12.914 0.1184 3.6147 -0.9284 27282TIP3 H238421 3.870 11.055 13.030 -0.4667 1.7124 -0.6955 27283TIP3 OH238422 7.750 6.088 3.338 0.3202 0.1387 -0.0059 27283TIP3 H138423 7.786 6.026 3.275 0.9205 -0.3576 0.8024 27283TIP3 H238424 7.716 6.032 3.409 1.1293 0.7348 0.8698 27284TIP3 OH238425 6.026 4.683 12.499 0.6673 0.3554 0.4794 27284TIP3 H138426 6.001 4.670 12.591 1.4328 1.9214 0.9478 27284TIP3 H238427 5.991 4.770 12.477 0.0485 -0.2205 -0.8891 27285TIP3 OH238428 7.232 0.835 1.058 -0.3771 -0.0679 -0.2025 27285TIP3 H138429 7.294 0.776 1.103 -1.4968 -1.0105 0.1482 27285TIP3 H238430 7.230 0.913 1.113 1.1479 0.3521 -0.6838 27286TIP3 OH238431 1.782 8.225 12.395 0.0886 0.6989 0.1098 27286TIP3 H138432 1.698 8.180 12.401 -0.1970 1.3772 2.5536 27286TIP3 H238433 1.813 8.208 12.307 -2.1671 -0.3683 -0.5428 27287TIP3 OH238434 1.432 4.851 11.685 -0.1889 0.2417 0.1119 27287TIP3 H138435 1.394 4.925 11.733 0.6257 -0.4865 1.9649 27287TIP3 H238436 1.520 4.881 11.661 0.2916 -0.2268 1.2154 27288TIP3 OH238437 7.052 1.878 12.763 -0.8392 -0.2715 0.1663 27288TIP3 H138438 6.978 1.879 12.701 -0.3687 -0.1546 -0.4026 27288TIP3 H238439 7.101 1.799 12.741 0.5785 0.9014 -1.1357 27289TIP3 OH238440 8.637 10.153 11.035 -0.7647 -0.0028 -0.4089 27289TIP3 H138441 8.683 10.224 11.081 0.2329 -1.2506 0.5869 27289TIP3 H238442 8.682 10.074 11.062 -1.2523 -0.9665 -2.2394 27290TIP3 OH238443 10.889 1.803 8.673 0.9631 0.0038 0.1858 27290TIP3 H138444 10.823 1.755 8.623 1.0837 0.1536 -0.1279 27290TIP3 H238445 10.971 1.788 8.624 0.9233 0.8718 -0.1690 27291TIP3 OH238446 11.588 11.611 2.341 0.0926 -0.3631 0.5474 27291TIP3 H138447 11.583 11.520 2.370 -0.2547 -0.6629 -0.4090 27291TIP3 H238448 11.521 11.656 2.392 -1.5427 -1.1778 -0.7917 27292TIP3 OH238449 5.442 7.676 2.767 0.0478 -0.1448 0.1727 27292TIP3 H138450 5.365 7.733 2.763 0.2827 0.0996 -1.8463 27292TIP3 H238451 5.418 7.600 2.714 0.0760 -1.5546 2.0802 27293TIP3 OH238452 0.525 0.944 11.758 -0.6016 0.6252 -0.1640 27293TIP3 H138453 0.505 0.968 11.849 -1.8495 0.5625 -0.3916 27293TIP3 H238454 0.589 0.873 11.765 -0.8961 0.4310 0.6814 27294TIP3 OH238455 7.940 0.085 2.653 0.3478 -0.0047 0.2084 27294TIP3 H138456 7.860 0.054 2.609 0.6584 0.0073 -0.3632 27294TIP3 H238457 7.923 0.177 2.670 0.9075 0.4409 -1.4646 27295TIP3 OH238458 3.668 7.820 12.261 0.1323 -0.6096 0.2478 27295TIP3 H138459 3.591 7.782 12.219 0.1846 1.1315 -1.6128 27295TIP3 H238460 3.723 7.746 12.283 -0.5017 -1.7284 -1.6860 27296TIP3 OH238461 0.812 7.089 4.206 -0.9021 0.2053 -0.1101 27296TIP3 H138462 0.863 7.166 4.180 -1.1421 0.3437 -0.1714 27296TIP3 H238463 0.776 7.111 4.292 -0.3953 -0.1163 0.1884 27297TIP3 OH238464 6.904 8.324 3.454 -0.3164 0.1276 -0.0458 27297TIP3 H138465 6.872 8.378 3.526 0.1687 1.1721 -0.5967 27297TIP3 H238466 6.856 8.354 3.377 -0.8012 -0.9518 -0.1913 27298TIP3 OH238467 0.460 3.087 2.493 0.2781 -0.1361 0.2322 27298TIP3 H138468 0.446 3.065 2.585 -1.2288 0.2897 0.1283 27298TIP3 H238469 0.374 3.079 2.453 0.4543 1.8460 -0.6597 27299TIP3 OH238470 1.865 6.138 3.243 0.7213 0.2937 -0.1884 27299TIP3 H138471 1.900 6.114 3.328 -0.1358 0.2049 0.1454 27299TIP3 H238472 1.772 6.117 3.248 0.8851 -0.9094 -1.5792 27300TIP3 OH238473 2.878 10.243 1.656 -0.0337 -0.3666 0.2512 27300TIP3 H138474 2.914 10.232 1.569 1.4010 -0.0511 0.7794 27300TIP3 H238475 2.849 10.155 1.682 -1.5870 -0.2555 -0.9731 27301TIP3 OH238476 5.774 9.819 1.044 0.4099 -0.1355 0.4237 27301TIP3 H138477 5.715 9.744 1.041 2.1288 -1.5457 -2.7483 27301TIP3 H238478 5.719 9.894 1.024 -1.1991 -0.5206 2.8948 27302TIP3 OH238479 7.830 10.909 3.688 -0.1427 -0.2598 -0.2053 27302TIP3 H138480 7.777 10.852 3.744 0.4690 0.3272 1.0030 27302TIP3 H238481 7.779 10.918 3.607 -1.2428 -0.7711 0.4184 27303TIP3 OH238482 2.316 3.941 2.889 -0.2161 -0.1069 -0.2918 27303TIP3 H138483 2.295 3.863 2.939 0.3654 -0.6164 -0.8287 27303TIP3 H238484 2.363 3.997 2.951 1.3051 -1.1153 -0.4844 27304TIP3 OH238485 5.772 11.231 9.372 -0.2961 -0.0090 0.0483 27304TIP3 H138486 5.836 11.224 9.443 1.3221 0.5907 -1.2955 27304TIP3 H238487 5.733 11.144 9.366 -0.1492 -0.1855 1.3587 27305TIP3 OH238488 2.792 0.301 4.115 -0.3789 0.3108 -0.2553 27305TIP3 H138489 2.748 0.261 4.040 -0.1083 1.0642 -0.8414 27305TIP3 H238490 2.847 0.369 4.076 -1.2165 1.5999 0.7183 27306TIP3 OH238491 5.595 6.091 2.551 -0.2722 0.2748 0.4447 27306TIP3 H138492 5.542 6.070 2.628 0.1015 -0.9467 0.3847 27306TIP3 H238493 5.531 6.101 2.480 -0.6635 1.9219 0.9826 27307TIP3 OH238494 11.284 1.927 13.032 0.7789 0.2513 0.2474 27307TIP3 H138495 11.197 1.963 13.049 1.1595 1.1262 0.4185 27307TIP3 H238496 11.274 1.873 12.953 -0.0039 -0.0186 0.5244 27308TIP3 OH238497 9.797 1.984 4.366 -0.1155 -0.2132 0.1933 27308TIP3 H138498 9.764 1.909 4.317 0.7762 -0.1654 -0.5145 27308TIP3 H238499 9.724 2.047 4.367 -0.3164 -0.4241 -0.6438 27309TIP3 OH238500 2.494 9.312 4.396 -0.2367 0.9382 0.4278 27309TIP3 H138501 2.427 9.246 4.375 0.7652 0.7067 -2.4987 27309TIP3 H238502 2.575 9.276 4.360 1.4995 1.3841 3.5468 27310TIP3 OH238503 0.534 3.851 4.074 -0.4577 -0.1238 0.0360 27310TIP3 H138504 0.602 3.890 4.128 -1.6959 1.8092 0.2907 27310TIP3 H238505 0.488 3.790 4.132 -1.5326 1.6491 1.1290 27311TIP3 OH238506 2.994 4.797 13.424 -0.0404 -0.2578 -0.1567 27311TIP3 H138507 2.906 4.766 13.447 -0.8818 2.2842 0.3849 27311TIP3 H238508 2.991 4.808 13.329 -1.2288 2.1427 0.0821 27312TIP3 OH238509 10.277 0.279 0.787 -0.2927 -0.1985 0.3115 27312TIP3 H138510 10.233 0.296 0.870 1.3450 0.9493 1.0147 27312TIP3 H238511 10.328 0.199 0.802 -1.1646 -0.8376 -0.0966 27313TIP3 OH238512 1.766 -0.034 3.100 0.4113 0.2771 0.6139 27313TIP3 H138513 1.692 0.026 3.088 -0.4769 -1.1274 -1.5784 27313TIP3 H238514 1.843 0.019 3.081 -0.0872 1.4917 1.8505 27314TIP3 OH238515 5.709 6.306 2.231 0.2423 -0.4720 0.0442 27314TIP3 H138516 5.625 6.346 2.254 -0.7043 -0.0193 -3.6396 27314TIP3 H238517 5.685 6.225 2.186 1.7610 -0.3044 -1.1263 27315TIP3 OH238518 1.535 10.974 2.784 -0.2801 0.0551 0.7488 27315TIP3 H138519 1.581 10.949 2.864 -1.4268 -0.3414 1.3050 27315TIP3 H238520 1.541 11.070 2.781 -0.9004 0.1302 1.7263 27316TIP3 OH238521 5.659 9.430 3.223 0.2914 -0.1796 -0.3590 27316TIP3 H138522 5.726 9.420 3.156 0.2616 -0.4369 -0.3487 27316TIP3 H238523 5.705 9.414 3.306 0.2076 -0.4045 -0.3550 27317TIP3 OH238524 10.617 3.135 1.140 0.0283 0.5297 -0.2382 27317TIP3 H138525 10.647 3.047 1.118 0.1518 0.8270 -1.3168 27317TIP3 H238526 10.544 3.151 1.080 -0.1321 1.0810 0.0991 27318TIP3 OH238527 2.528 9.986 13.197 0.0786 0.3183 -0.0142 27318TIP3 H138528 2.455 9.933 13.164 -1.3418 1.9934 0.3106 27318TIP3 H238529 2.565 9.933 13.268 -1.2177 -0.3356 0.2156 27319TIP3 OH238530 2.822 1.958 2.796 -0.2132 0.2866 0.2785 27319TIP3 H138531 2.888 2.014 2.756 -0.6190 0.7637 0.2569 27319TIP3 H238532 2.871 1.897 2.852 0.2134 0.8509 0.5225 27320TIP3 OH238533 2.966 1.958 1.649 0.5482 0.0205 0.2353 27320TIP3 H138534 3.019 1.878 1.646 0.8475 0.2312 -0.5657 27320TIP3 H238535 2.962 1.986 1.557 -1.0234 -0.0341 0.2519 27321TIP3 OH238536 10.302 10.967 12.768 -0.4478 0.1169 0.1412 27321TIP3 H138537 10.288 10.890 12.824 -1.1120 1.7699 2.3877 27321TIP3 H238538 10.302 10.932 12.679 1.7509 -2.8048 1.1480 27322TIP3 OH238539 5.872 7.223 2.034 -0.1047 0.2870 0.0046 27322TIP3 H138540 5.883 7.152 2.097 -0.7135 -1.0192 -1.2864 27322TIP3 H238541 5.937 7.288 2.059 -0.2987 -0.1943 1.9259 27323TIP3 OH238542 8.655 2.829 10.970 -0.6657 0.0220 -0.3603 27323TIP3 H138543 8.719 2.847 11.039 -1.3884 -0.3955 0.4381 27323TIP3 H238544 8.695 2.863 10.890 -0.4872 1.9542 0.5125 27324TIP3 OH238545 1.915 0.324 13.232 -0.4879 -0.2185 0.0520 27324TIP3 H138546 1.881 0.251 13.181 1.1869 -0.3468 -0.9463 27324TIP3 H238547 1.855 0.396 13.213 -0.9678 -0.7717 -0.5924 27325TIP3 OH238548 1.333 0.179 2.860 0.8209 0.1195 0.5099 27325TIP3 H138549 1.259 0.178 2.921 0.1871 0.1438 -0.2430 27325TIP3 H238550 1.406 0.212 2.912 1.0706 -2.6300 2.0978 27326TIP3 OH238551 4.200 7.144 0.700 0.4917 0.0984 -0.5353 27326TIP3 H138552 4.203 7.104 0.786 1.4020 -2.8583 -1.8183 27326TIP3 H238553 4.138 7.090 0.650 1.9523 0.0550 -2.4366 27327TIP3 OH238554 3.989 1.261 3.154 -0.4816 -0.5228 0.5048 27327TIP3 H138555 4.030 1.175 3.161 0.1872 -0.2005 0.7023 27327TIP3 H238556 4.026 1.299 3.074 1.0147 0.4721 1.5991 27328TIP3 OH238557 1.150 10.849 3.100 0.5390 -0.3023 -0.1854 27328TIP3 H138558 1.113 10.790 3.166 -0.0200 0.3049 0.0482 27328TIP3 H238559 1.108 10.823 3.018 1.6866 -1.4657 -0.4339 27329TIP3 OH238560 5.268 4.032 10.038 0.0685 -0.0416 0.0488 27329TIP3 H138561 5.205 4.080 10.092 -0.4442 -1.4344 0.7469 27329TIP3 H238562 5.327 3.991 10.101 1.6431 1.1366 -0.5949 27330TIP3 OH238563 4.483 1.350 2.670 -0.2661 -0.0947 -0.1163 27330TIP3 H138564 4.516 1.436 2.643 0.6243 -0.0226 1.1170 27330TIP3 H238565 4.465 1.304 2.588 -3.7364 2.3041 -0.8785 27331TIP3 OH238566 7.545 4.464 3.266 -0.1200 -0.0730 0.1741 27331TIP3 H138567 7.506 4.471 3.178 -1.9073 -0.9719 0.8327 27331TIP3 H238568 7.563 4.371 3.277 0.4690 0.0881 0.6276 27332TIP3 OH238569 2.822 4.331 4.248 0.3638 0.2813 -0.3414 27332TIP3 H138570 2.797 4.275 4.175 -2.6593 0.4669 0.3949 27332TIP3 H238571 2.832 4.272 4.322 -1.8985 0.4911 0.2193 27333TIP3 OH238572 0.833 5.440 10.422 0.4318 0.3308 -0.0248 27333TIP3 H138573 0.848 5.534 10.414 0.0300 0.3030 -1.2432 27333TIP3 H238574 0.917 5.400 10.397 0.0146 0.3262 -1.4927 27334TIP3 OH238575 4.069 6.635 2.042 -0.3668 0.2392 -0.0272 27334TIP3 H138576 4.080 6.635 1.947 1.4883 3.0866 0.0594 27334TIP3 H238577 4.021 6.555 2.061 -0.2423 -0.7395 -3.2873 27335TIP3 OH238578 4.603 0.105 1.482 0.1021 -0.4630 -0.7599 27335TIP3 H138579 4.669 0.143 1.423 1.1403 -1.0428 -0.0210 27335TIP3 H238580 4.578 0.023 1.439 2.3561 -1.9069 0.4890 27336TIP3 OH238581 5.083 4.947 2.207 0.4257 0.2251 0.1161 27336TIP3 H138582 5.095 4.865 2.256 1.7189 0.8949 0.9793 27336TIP3 H238583 5.124 5.013 2.262 0.9350 1.1872 -1.3747 27337TIP3 OH238584 9.059 2.516 13.452 0.0900 -0.2004 0.1654 27337TIP3 H138585 9.049 2.453 13.381 -0.6418 -3.4731 2.9164 27337TIP3 H238586 8.969 2.543 13.474 0.3190 0.9312 -0.1948 27338TIP3 OH238587 2.874 0.215 10.091 0.5439 -0.3923 0.6006 27338TIP3 H138588 2.850 0.236 10.001 -0.6546 -0.3076 0.9154 27338TIP3 H238589 2.792 0.222 10.140 1.2557 0.0014 1.7829 27339TIP3 OH238590 9.926 7.484 12.186 0.4526 -0.0162 0.0281 27339TIP3 H138591 9.915 7.568 12.142 1.6618 -0.2023 -0.6760 27339TIP3 H238592 10.020 7.478 12.205 -0.0473 0.1823 2.9744 27340TIP3 OH238593 4.996 9.932 2.062 0.1059 -0.4242 -0.6666 27340TIP3 H138594 5.044 9.994 2.007 -2.0104 2.9976 0.9495 27340TIP3 H238595 4.943 9.882 2.000 1.1219 0.0863 -2.0121 27341TIP3 OH238596 1.768 2.618 1.670 -0.2213 -1.0128 -0.7187 27341TIP3 H138597 1.800 2.607 1.759 -0.1739 -1.6930 -0.8145 27341TIP3 H238598 1.708 2.692 1.675 0.9269 -0.0674 -0.4328 27342TIP3 OH238599 0.342 5.375 12.469 0.0040 0.0185 -0.6227 27342TIP3 H138600 0.302 5.418 12.544 0.9142 0.5777 -0.4425 27342TIP3 H238601 0.434 5.402 12.472 0.5310 -1.6562 -0.7099 27343TIP3 OH238602 6.641 1.733 9.272 0.7540 0.2800 -0.3310 27343TIP3 H138603 6.714 1.727 9.334 0.5288 0.0428 -0.0906 27343TIP3 H238604 6.683 1.727 9.186 0.7622 -3.6402 -0.2313 27344TIP3 OH238605 1.540 1.656 4.647 -0.3230 0.6550 0.2851 27344TIP3 H138606 1.454 1.616 4.633 -0.5057 1.0682 0.2144 27344TIP3 H238607 1.575 1.670 4.559 0.9348 -1.8589 0.3078 27345TIP3 OH238608 11.567 10.669 4.168 0.0697 0.0999 -0.2480 27345TIP3 H138609 11.632 10.637 4.231 -0.3603 -1.0016 -0.3484 27345TIP3 H238610 11.489 10.686 4.220 0.3863 1.3034 -0.1479 27346TIP3 OH238611 2.306 0.466 4.470 -0.2971 0.1139 -0.0304 27346TIP3 H138612 2.219 0.466 4.432 0.3429 0.0713 -1.5571 27346TIP3 H238613 2.292 0.447 4.563 -2.1044 2.5010 0.2846 27347TIP3 OH238614 2.785 1.779 0.592 -0.3112 0.1498 -0.1284 27347TIP3 H138615 2.871 1.772 0.633 0.0370 -0.8416 -0.9830 27347TIP3 H238616 2.730 1.718 0.640 0.2692 -1.5326 -1.4825 27348TIP3 OH238617 2.889 3.363 4.025 0.1410 -0.0116 0.0764 27348TIP3 H138618 2.944 3.424 4.074 0.4436 -0.1662 -0.0709 27348TIP3 H238619 2.799 3.391 4.045 0.2756 1.0909 -0.7335 27349TIP3 OH238620 0.169 8.214 11.551 -0.0379 0.0519 -0.6787 27349TIP3 H138621 0.257 8.217 11.588 -1.1067 0.4441 2.1258 27349TIP3 H238622 0.144 8.122 11.555 -0.2368 0.1245 -0.1448 27350TIP3 OH238623 10.272 1.582 0.188 0.2511 0.2034 0.2408 27350TIP3 H138624 10.348 1.526 0.205 -0.0180 0.0051 0.8251 27350TIP3 H238625 10.232 1.594 0.274 0.2332 1.1970 0.1086 27351TIP3 OH238626 6.387 7.711 0.023 0.6960 0.0942 -0.1201 27351TIP3 H138627 6.347 7.626 0.006 -1.1352 1.5080 -3.8791 27351TIP3 H238628 6.477 7.702 -0.008 -0.2180 0.1232 -3.0948 27352TIP3 OH238629 4.902 3.700 0.174 0.2209 -0.2639 -0.5542 27352TIP3 H138630 4.822 3.739 0.139 -0.1571 -2.6778 -2.7235 27352TIP3 H238631 4.973 3.738 0.121 0.6351 1.9509 1.4340 27353TIP3 OH238632 4.489 5.316 11.829 0.1564 -0.4071 0.1701 27353TIP3 H138633 4.544 5.246 11.862 0.1580 -0.2196 0.5778 27353TIP3 H238634 4.550 5.380 11.793 0.2165 -0.1519 0.7147 27354TIP3 OH238635 2.471 5.698 0.268 -0.5501 -0.3783 -0.7119 27354TIP3 H138636 2.457 5.741 0.184 0.4057 -1.0970 -1.2631 27354TIP3 H238637 2.463 5.604 0.247 0.0022 -0.5718 -0.0645 27355TIP3 OH238638 1.773 10.407 9.238 1.0055 0.0041 0.2879 27355TIP3 H138639 1.858 10.411 9.195 0.3587 -1.1534 -1.1642 27355TIP3 H238640 1.769 10.488 9.290 2.7012 0.3967 -0.1256 27356TIP3 OH238641 0.185 6.367 2.209 0.3908 0.2042 -0.0429 27356TIP3 H138642 0.105 6.385 2.161 2.2221 -0.5519 -3.8026 27356TIP3 H238643 0.223 6.453 2.227 -0.5441 0.5173 0.4831 27357TIP3 OH238644 2.395 5.059 2.871 -0.3106 -0.4910 -0.0925 27357TIP3 H138645 2.373 5.128 2.808 0.9354 0.4873 0.5124 27357TIP3 H238646 2.376 5.098 2.957 -0.3105 -1.1864 0.2346 27358TIP3 OH238647 4.827 9.015 11.671 0.6991 -0.5262 -0.2421 27358TIP3 H138648 4.765 8.991 11.740 1.4088 0.7656 0.8776 27358TIP3 H238649 4.846 8.932 11.627 -2.2176 -0.9074 -1.0154 27359TIP3 OH238650 11.449 4.327 0.933 -0.3289 -0.1025 -0.2645 27359TIP3 H138651 11.438 4.245 0.981 -0.7942 -0.7846 -1.4942 27359TIP3 H238652 11.430 4.395 0.997 -1.6113 -1.0005 0.3485 27360TIP3 OH238653 3.430 10.882 2.095 -0.3664 -0.2226 -0.3500 27360TIP3 H138654 3.416 10.790 2.115 -0.0531 -0.1892 0.0381 27360TIP3 H238655 3.518 10.901 2.129 -1.6278 1.0391 2.5907 27361TIP3 OH238656 2.514 6.546 13.536 0.4377 0.0000 0.4643 27361TIP3 H138657 2.490 6.633 13.568 0.5031 -0.4756 1.8717 27361TIP3 H238658 2.609 6.543 13.541 0.5004 0.1258 -0.3960 27362TIP3 OH238659 10.276 8.355 4.264 0.2996 -0.0294 0.1958 27362TIP3 H138660 10.293 8.397 4.348 -0.0604 1.4013 -0.4168 27362TIP3 H238661 10.271 8.427 4.201 -0.4925 -0.9735 -0.8829 27363TIP3 OH238662 4.120 4.556 12.856 -0.2935 0.5420 0.5950 27363TIP3 H138663 4.050 4.568 12.920 -1.1142 1.8163 -0.4810 27363TIP3 H238664 4.128 4.461 12.846 -0.4592 0.3399 2.2137 27364TIP3 OH238665 7.917 8.525 11.902 0.1929 -0.3970 0.2061 27364TIP3 H138666 8.013 8.530 11.907 0.1857 2.2802 -0.8517 27364TIP3 H238667 7.887 8.546 11.990 0.5668 -0.8594 0.4499 27365TIP3 OH238668 9.016 5.969 10.272 -0.6924 0.5546 -0.5253 27365TIP3 H138669 9.036 6.061 10.253 1.0063 0.3429 0.0233 27365TIP3 H238670 9.048 5.921 10.195 2.0086 0.1279 0.7182 27366TIP3 OH238671 4.098 5.387 13.491 -0.0509 -0.2763 1.0151 27366TIP3 H138672 4.118 5.480 13.500 -1.5396 0.0917 0.7512 27366TIP3 H238673 4.168 5.353 13.434 1.5328 0.2581 2.5634 27367TIP3 OH238674 1.203 9.144 2.122 -0.6764 0.0609 -0.0426 27367TIP3 H138675 1.198 9.056 2.084 -1.4373 -0.6166 1.5288 27367TIP3 H238676 1.294 9.155 2.147 -0.9993 -1.2823 1.9176 27368TIP3 OH238677 3.078 3.535 4.135 -0.2301 0.3001 0.3061 27368TIP3 H138678 3.155 3.519 4.189 -0.0870 1.0895 0.3480 27368TIP3 H238679 3.005 3.541 4.198 -0.1192 0.8625 0.3825 27369TIP3 OH238680 1.876 0.660 1.213 -0.3369 0.0172 -0.3053 27369TIP3 H138681 1.963 0.699 1.203 0.4829 -1.6928 -0.0852 27369TIP3 H238682 1.887 0.592 1.279 -1.1920 -2.0934 -2.2158 27370TIP3 OH238683 8.574 4.667 9.923 0.5465 0.3671 0.1701 27370TIP3 H138684 8.663 4.658 9.957 0.8787 -0.3425 -0.8528 27370TIP3 H238685 8.585 4.677 9.829 -0.4971 -1.2355 -0.1679 27371TIP3 OH238686 1.109 7.044 10.668 0.0442 0.4622 0.0718 27371TIP3 H138687 1.122 7.043 10.573 -0.6444 1.3223 -0.0474 27371TIP3 H238688 1.174 6.982 10.702 -1.2444 -1.6482 -1.1330 27372TIP3 OH238689 3.168 6.357 4.109 0.7598 -0.0216 -0.1143 27372TIP3 H138690 3.232 6.294 4.144 -0.5617 -0.5197 1.5169 27372TIP3 H238691 3.141 6.409 4.185 0.4845 1.3425 -1.1052 27373TIP3 OH238692 3.855 4.782 3.086 -0.3920 0.2101 0.4063 27373TIP3 H138693 3.787 4.724 3.118 0.6240 -0.7536 0.9031 27373TIP3 H238694 3.813 4.835 3.018 -1.5766 -0.4607 0.6066 27374TIP3 OH238695 10.112 2.718 2.376 0.1139 0.0058 0.2061 27374TIP3 H138696 10.159 2.644 2.415 0.9373 0.3375 -0.1204 27374TIP3 H238697 10.121 2.788 2.441 0.2033 0.1168 0.0737 27375TIP3 OH238698 0.748 1.163 13.318 -0.1288 -0.0061 -0.0035 27375TIP3 H138699 0.787 1.202 13.240 -0.9659 -1.2605 -1.1054 27375TIP3 H238700 0.817 1.165 13.383 -0.0103 2.9366 -0.0704 27376TIP3 OH238701 5.894 10.677 4.642 0.3836 -0.5758 0.1443 27376TIP3 H138702 5.957 10.608 4.660 0.4987 -0.3672 0.5512 27376TIP3 H238703 5.931 10.755 4.684 -0.6106 -0.6609 1.2120 27377TIP3 OH238704 9.031 0.221 3.394 0.2875 0.0402 0.3152 27377TIP3 H138705 8.970 0.283 3.434 -1.0588 0.3895 -2.0608 27377TIP3 H238706 8.999 0.135 3.422 1.2347 0.2932 2.3718 27378TIP3 OH238707 10.494 7.849 3.418 0.0881 0.6642 0.0844 27378TIP3 H138708 10.568 7.804 3.457 -0.3917 -1.0754 -0.9157 27378TIP3 H238709 10.530 7.892 3.341 0.4534 1.6435 0.7812 27379TIP3 OH238710 10.342 7.721 11.609 0.2492 -0.0294 0.2714 27379TIP3 H138711 10.300 7.635 11.616 0.3117 -0.1508 -0.7078 27379TIP3 H238712 10.436 7.703 11.614 0.2314 0.1471 1.5332 27380TIP3 OH238713 3.287 3.542 12.848 0.0358 -0.2557 -0.7097 27380TIP3 H138714 3.372 3.558 12.808 0.2421 -0.5056 -0.3825 27380TIP3 H238715 3.236 3.497 12.781 -0.3706 1.2457 -1.4500 27381TIP3 OH238716 0.986 10.357 3.841 -0.1691 0.1080 0.9037 27381TIP3 H138717 0.990 10.450 3.817 0.8210 0.4546 2.2604 27381TIP3 H238718 1.077 10.332 3.857 -0.3614 -1.2667 0.0143 27382TIP3 OH238719 9.416 7.402 9.936 0.3163 0.2508 -0.1422 27382TIP3 H138720 9.412 7.491 9.901 1.5973 0.6103 0.5619 27382TIP3 H238721 9.425 7.415 10.031 1.3509 -0.6143 -0.1142 27383TIP3 OH238722 5.306 3.505 0.142 -0.0903 -0.1470 -0.2751 27383TIP3 H138723 5.332 3.495 0.233 1.4867 0.1711 -0.6551 27383TIP3 H238724 5.315 3.599 0.124 -0.1144 -0.2424 -0.8186 27384TIP3 OH238725 2.059 1.139 5.202 -0.2734 -0.3547 -0.0134 27384TIP3 H138726 2.026 1.225 5.177 -0.8325 -0.3692 0.6248 27384TIP3 H238727 1.982 1.082 5.194 -0.1035 -0.6318 0.3264 27385TIP3 OH238728 3.058 0.154 5.844 0.0032 -0.3452 -0.1211 27385TIP3 H138729 3.108 0.081 5.808 1.3755 0.8040 -0.6442 27385TIP3 H238730 3.105 0.232 5.814 -1.0638 0.7420 0.9365 27386TIP3 OH238731 9.475 4.169 0.059 -0.5725 -0.2472 0.2624 27386TIP3 H138732 9.516 4.189 0.143 1.2931 1.0365 -0.8681 27386TIP3 H238733 9.438 4.082 0.070 4.8921 -2.9402 0.7092 27387TIP3 OH238734 4.001 2.101 3.271 -0.6608 -0.4735 0.0222 27387TIP3 H138735 3.980 2.115 3.178 1.7516 0.4738 -0.4497 27387TIP3 H238736 4.082 2.150 3.285 -0.1155 -1.8740 2.2465 27388TIP3 OH238737 10.672 1.645 11.051 -0.3708 -0.2347 0.2506 27388TIP3 H138738 10.699 1.728 11.012 -1.3487 0.9940 2.0527 27388TIP3 H238739 10.581 1.633 11.023 -0.4255 -0.3852 0.4865 27389TIP3 OH238740 9.204 2.353 0.735 0.1945 0.1722 -0.4424 27389TIP3 H138741 9.162 2.437 0.755 0.1739 0.1666 -0.4623 27389TIP3 H238742 9.246 2.327 0.817 -2.0063 -1.1017 0.3796 27390TIP3 OH238743 7.629 1.748 1.117 0.5388 -0.5575 -0.2244 27390TIP3 H138744 7.660 1.808 1.050 -0.0196 -1.9519 -1.8075 27390TIP3 H238745 7.533 1.755 1.112 0.4889 0.3490 1.4312 27391TIP3 OH238746 5.837 1.317 4.964 0.0632 -0.2234 -0.2280 27391TIP3 H138747 5.785 1.379 4.913 -0.3818 0.4592 1.0262 27391TIP3 H238748 5.927 1.350 4.957 -0.0650 0.1440 -0.1859 27392TIP3 OH238749 2.791 4.203 11.790 0.3066 -0.0800 0.1985 27392TIP3 H138750 2.857 4.138 11.813 0.0435 -0.3825 0.1108 27392TIP3 H238751 2.783 4.258 11.867 0.2236 -0.4145 0.4304 27393TIP3 OH238752 2.608 0.683 9.770 -0.7740 -0.0163 -0.0790 27393TIP3 H138753 2.535 0.624 9.752 -0.5077 -1.0361 1.8450 27393TIP3 H238754 2.675 0.659 9.706 -1.2745 -0.6747 -0.3685 27394TIP3 OH238755 4.437 1.350 1.647 -0.1042 -0.3094 -0.0707 27394TIP3 H138756 4.421 1.279 1.709 0.2562 -0.1665 0.1949 27394TIP3 H238757 4.433 1.308 1.561 -1.9378 -0.2583 -0.0381 27395TIP3 OH238758 7.598 5.362 0.396 -0.6260 -0.0298 0.9021 27395TIP3 H138759 7.557 5.396 0.317 -1.5247 -3.5192 -0.3146 27395TIP3 H238760 7.692 5.359 0.374 -0.6743 0.5257 0.6011 27396TIP3 OH238761 5.897 9.817 13.528 0.4999 -0.0223 0.0218 27396TIP3 H138762 5.867 9.745 13.584 -0.2727 0.8545 0.7592 27396TIP3 H238763 5.919 9.774 13.445 -1.2455 -0.9681 -0.0147 27397TIP3 OH238764 3.260 5.234 13.258 0.0796 0.9981 -0.0437 27397TIP3 H138765 3.209 5.303 13.300 2.8442 2.0063 1.9434 27397TIP3 H238766 3.272 5.168 13.326 -0.0758 -0.1062 -1.0497 27398TIP3 OH238767 5.769 3.670 0.760 0.0490 -0.1885 -0.1501 27398TIP3 H138768 5.845 3.639 0.811 -0.5115 -0.2910 0.6376 27398TIP3 H238769 5.700 3.606 0.778 -0.3105 0.0492 -0.6535 27399TIP3 OH238770 4.716 6.258 3.464 0.0380 0.0565 -0.0824 27399TIP3 H138771 4.639 6.311 3.487 0.4320 -0.1195 1.7703 27399TIP3 H238772 4.767 6.314 3.406 -0.2697 1.1453 0.6718 27400TIP3 OH238773 2.924 9.125 2.889 -0.3306 -0.8046 0.3900 27400TIP3 H138774 2.984 9.194 2.863 -1.4208 0.4021 0.9870 27400TIP3 H238775 2.968 9.044 2.862 0.9456 0.1023 -0.3679 27401TIP3 OH238776 4.946 3.678 2.620 -0.5823 -1.1116 0.1163 27401TIP3 H138777 5.034 3.643 2.633 -0.6311 -1.1339 0.4074 27401TIP3 H238778 4.939 3.693 2.526 -0.3221 -1.2542 0.0740 27402TIP3 OH238779 1.565 0.116 11.991 0.6152 -0.2449 0.1373 27402TIP3 H138780 1.544 0.182 12.057 -0.0756 0.1128 -0.4210 27402TIP3 H238781 1.623 0.161 11.930 -2.3146 0.9663 -2.0181 27403TIP3 OH238782 1.845 3.229 5.377 -0.1747 0.3133 -0.1614 27403TIP3 H138783 1.858 3.161 5.311 -0.2127 1.2415 -1.1539 27403TIP3 H238784 1.766 3.202 5.424 -0.1947 -0.3285 -0.5499 27404TIP3 OH238785 2.185 1.455 11.635 0.2821 0.0671 -0.0587 27404TIP3 H138786 2.143 1.385 11.685 -0.2579 0.1536 -0.3825 27404TIP3 H238787 2.248 1.410 11.579 -0.5156 -0.2283 -0.7309 27405TIP3 OH238788 6.667 3.582 0.835 -0.1050 0.2657 0.8063 27405TIP3 H138789 6.733 3.518 0.809 -1.1596 0.2684 -2.2785 27405TIP3 H238790 6.588 3.531 0.849 -0.3248 0.6170 0.8665 27406TIP3 OH238791 9.463 0.425 0.589 0.3627 -0.0224 0.2253 27406TIP3 H138792 9.396 0.376 0.543 1.1393 -0.3519 -0.5920 27406TIP3 H238793 9.543 0.374 0.577 1.2121 1.4508 -0.7230 27407TIP3 OH238794 2.133 6.116 2.554 0.4684 0.0643 -0.4942 27407TIP3 H138795 2.066 6.183 2.541 -0.0773 -0.2112 0.7314 27407TIP3 H238796 2.164 6.095 2.466 0.7200 1.9796 -0.9141 27408TIP3 OH238797 3.592 2.617 2.080 0.0154 -0.0410 0.3889 27408TIP3 H138798 3.543 2.544 2.043 -2.0621 1.5371 -0.1811 27408TIP3 H238799 3.616 2.587 2.168 -1.4802 -1.1318 0.4653 27409TIP3 OH238800 4.170 8.304 11.237 -0.1132 0.0621 0.1093 27409TIP3 H138801 4.167 8.394 11.204 -0.4122 -0.1592 -0.4789 27409TIP3 H238802 4.230 8.258 11.178 0.9820 0.1515 1.1236 27410TIP3 OH238803 0.273 7.536 1.614 0.1300 -0.4608 0.2200 27410TIP3 H138804 0.295 7.553 1.523 1.9980 -1.1701 0.4864 27410TIP3 H238805 0.178 7.534 1.617 0.0479 -0.8984 -1.7947 27411TIP3 OH238806 8.781 8.104 11.973 -0.1480 0.3784 0.2585 27411TIP3 H138807 8.763 8.010 11.969 0.2064 0.3447 -0.6985 27411TIP3 H238808 8.855 8.117 11.915 -0.6732 1.3746 -0.2136 27412TIP3 OH238809 2.203 10.354 4.795 0.1280 -0.5185 0.3926 27412TIP3 H138810 2.180 10.310 4.713 2.6180 0.1685 -0.7575 27412TIP3 H238811 2.138 10.321 4.858 -2.7872 0.0079 -2.0758 27413TIP3 OH238812 10.085 11.127 2.774 0.2918 -0.3478 -0.1258 27413TIP3 H138813 10.037 11.157 2.851 1.3746 -0.4818 0.6254 27413TIP3 H238814 10.084 11.032 2.781 2.6520 -0.3630 1.2350 27414TIP3 OH238815 10.055 5.023 13.009 0.3224 0.3644 0.6191 27414TIP3 H138816 10.002 5.046 12.933 -0.3785 0.2734 1.0639 27414TIP3 H238817 10.144 5.017 12.976 -0.0575 -0.3068 -0.3230 27415TIP3 OH238818 9.021 5.865 10.834 0.3848 0.4037 0.4570 27415TIP3 H138819 8.975 5.948 10.841 0.2800 0.3740 0.1354 27415TIP3 H238820 9.070 5.871 10.752 0.5072 0.2143 0.5145 27416TIP3 OH238821 0.490 4.554 3.993 -0.1238 -0.0298 0.2123 27416TIP3 H138822 0.550 4.584 4.061 -0.0511 -0.1548 0.2027 27416TIP3 H238823 0.522 4.467 3.969 -1.0433 -0.6454 1.1031 27417TIP3 OH238824 2.089 11.499 2.477 0.2654 -0.7700 0.4016 27417TIP3 H138825 2.107 11.566 2.543 -0.4949 -0.4057 0.2524 27417TIP3 H238826 2.018 11.447 2.515 -0.6723 -0.1219 -0.4124 27418TIP3 OH238827 8.857 4.932 4.504 0.6827 -0.1571 0.6324 27418TIP3 H138828 8.924 4.863 4.502 1.0042 0.0742 2.1837 27418TIP3 H238829 8.781 4.892 4.462 0.6095 -1.7790 2.1443 27419TIP3 OH238830 3.159 11.401 4.292 -0.4147 -0.3188 0.0364 27419TIP3 H138831 3.236 11.408 4.349 -0.8735 -2.2686 0.9843 27419TIP3 H238832 3.088 11.435 4.345 -0.5795 -0.6781 0.0496 27420TIP3 OH238833 0.582 5.024 2.591 0.2632 0.1456 0.7186 27420TIP3 H138834 0.663 5.037 2.640 1.1917 2.6996 -1.2380 27420TIP3 H238835 0.587 5.088 2.520 -3.3230 0.1388 0.2807 27421TIP3 OH238836 1.044 0.091 2.575 -0.0423 0.1731 1.1121 27421TIP3 H138837 1.024 0.166 2.632 0.6318 0.8080 0.5407 27421TIP3 H238838 1.055 0.129 2.488 0.1757 -0.6136 0.7850 27422TIP3 OH238839 7.038 2.712 2.475 0.1662 0.2981 -0.2438 27422TIP3 H138840 6.944 2.697 2.486 0.0640 0.7216 -0.5329 27422TIP3 H238841 7.047 2.806 2.466 0.5444 0.2008 -0.9659 27423TIP3 OH238842 7.737 3.206 12.019 -0.0278 -0.0715 0.8685 27423TIP3 H138843 7.753 3.298 11.997 2.0942 -1.0808 -2.3609 27423TIP3 H238844 7.784 3.193 12.102 0.6582 1.4603 0.7565 27424TIP3 OH238845 3.720 11.492 9.367 -0.1048 -0.5835 0.1722 27424TIP3 H138846 3.754 11.431 9.302 1.2659 0.5250 -0.2086 27424TIP3 H238847 3.787 11.494 9.435 -0.2752 0.2433 0.3341 27425TIP3 OH238848 7.684 5.277 11.143 0.3266 0.1153 0.5001 27425TIP3 H138849 7.708 5.187 11.123 -1.0147 -0.1675 0.0726 27425TIP3 H238850 7.609 5.270 11.201 -0.6845 0.9417 -0.6648 27426TIP3 OH238851 11.005 4.845 0.173 0.4890 -0.5806 -0.6040 27426TIP3 H138852 10.961 4.889 0.099 -0.6816 0.0843 0.4421 27426TIP3 H238853 11.022 4.757 0.141 -1.5521 -0.8497 -1.1275 27427TIP3 OH238854 9.302 0.518 3.139 0.0181 -0.7343 0.1851 27427TIP3 H138855 9.292 0.509 3.234 0.2232 -0.0024 0.2855 27427TIP3 H238856 9.397 0.530 3.127 -0.1253 0.2970 0.0007 27428TIP3 OH238857 9.447 5.091 13.452 0.1834 -0.5486 -0.3141 27428TIP3 H138858 9.490 5.143 13.384 -1.7754 -0.4536 -1.5941 27428TIP3 H238859 9.516 5.067 13.513 2.1929 -1.1197 -2.6530 27429TIP3 OH238860 9.119 0.271 12.990 -0.0232 0.0906 -0.1981 27429TIP3 H138861 9.074 0.274 13.074 -1.5987 0.0462 -1.0163 27429TIP3 H238862 9.146 0.362 12.974 1.5672 -0.1240 0.9782 27430TIP3 OH238863 6.389 1.736 12.830 0.1803 0.3507 0.5422 27430TIP3 H138864 6.358 1.783 12.753 1.0022 -0.3844 -0.2711 27430TIP3 H238865 6.420 1.652 12.795 2.0866 0.6379 1.4386 27431TIP3 OH238866 3.759 9.235 3.377 -0.4391 -0.7044 0.2019 27431TIP3 H138867 3.838 9.265 3.332 -0.7181 0.0744 0.2231 27431TIP3 H238868 3.724 9.313 3.419 -1.6039 -0.8883 -0.3863 27432TIP3 OH238869 3.734 5.185 12.702 -0.1474 0.1256 0.5323 27432TIP3 H138870 3.796 5.166 12.773 2.3119 0.4448 -1.3849 27432TIP3 H238871 3.660 5.127 12.719 0.8302 -0.6082 2.7182 27433TIP3 OH238872 2.641 3.901 1.806 0.2241 -0.0676 0.1998 27433TIP3 H138873 2.636 3.993 1.779 1.8891 -0.2711 -0.9157 27433TIP3 H238874 2.731 3.889 1.836 0.1220 -1.4047 0.0377 27434TIP3 OH238875 8.453 10.090 10.012 -0.5835 -0.0668 -0.0444 27434TIP3 H138876 8.530 10.043 9.980 -0.5339 0.2004 -0.3185 27434TIP3 H238877 8.406 10.118 9.934 0.8528 2.7859 -0.0505 27435TIP3 OH238878 4.208 5.953 0.651 0.3520 -0.6832 -0.0376 27435TIP3 H138879 4.251 5.891 0.592 -1.0158 -2.3426 0.6177 27435TIP3 H238880 4.256 5.944 0.734 1.4467 0.6929 -0.4832 27436TIP3 OH238881 2.670 3.595 2.636 -0.3803 -0.6646 0.2434 27436TIP3 H138882 2.657 3.685 2.665 -0.2176 -0.5763 0.0392 27436TIP3 H238883 2.583 3.555 2.642 0.1021 -1.5440 3.8017 27437TIP3 OH238884 3.796 5.199 2.549 0.9162 0.3071 0.3696 27437TIP3 H138885 3.828 5.207 2.639 1.1539 -0.0817 0.3191 27437TIP3 H238886 3.850 5.260 2.499 -0.5747 2.1088 0.8203 27438TIP3 OH238887 3.461 7.093 2.266 0.3202 -0.5517 -1.0022 27438TIP3 H138888 3.374 7.108 2.302 0.1341 -2.2825 -0.6395 27438TIP3 H238889 3.446 7.074 2.173 0.4937 0.6457 -1.3032 27439TIP3 OH238890 0.267 4.666 5.073 -0.0602 0.3256 -0.0718 27439TIP3 H138891 0.193 4.718 5.041 0.3843 1.6722 0.9595 27439TIP3 H238892 0.328 4.731 5.109 1.1202 -0.8330 0.1141 27440TIP3 OH238893 4.597 9.448 13.150 -0.1821 -0.4782 -0.0630 27440TIP3 H138894 4.692 9.445 13.164 -0.2926 0.3713 0.9915 27440TIP3 H238895 4.561 9.396 13.222 -0.5028 -1.3606 -0.8384 27441TIP3 OH238896 9.818 11.348 12.346 0.0776 0.6872 0.7868 27441TIP3 H138897 9.845 11.283 12.409 0.2399 -0.5439 -0.5043 27441TIP3 H238898 9.853 11.431 12.379 0.8757 -0.0596 1.8369 27442TIP3 OH238899 6.747 0.594 11.968 -0.1266 -0.2062 -0.3209 27442TIP3 H138900 6.791 0.675 11.996 1.3810 -0.6519 -1.3014 27442TIP3 H238901 6.714 0.614 11.881 -0.2526 -0.4705 -0.3330 27443TIP3 OH238902 0.997 8.766 13.414 0.2550 -0.4971 0.1875 27443TIP3 H138903 0.974 8.731 13.328 1.1381 -1.8828 0.4824 27443TIP3 H238904 0.914 8.772 13.461 -0.0591 -1.1523 -0.2649 27444TIP3 OH238905 5.881 0.985 3.664 -0.9452 -0.3802 -0.1398 27444TIP3 H138906 5.858 1.026 3.748 -1.2628 -0.5467 -0.1446 27444TIP3 H238907 5.804 0.933 3.641 -1.2366 0.3782 -0.9847 27445TIP3 OH238908 10.372 2.385 3.072 -0.3691 -0.3197 0.4433 27445TIP3 H138909 10.420 2.330 3.010 -0.2938 -0.8958 0.9969 27445TIP3 H238910 10.352 2.326 3.145 -1.8030 -0.0425 0.2858 27446TIP3 OH238911 9.368 7.250 4.158 -0.0400 -0.2502 -0.0437 27446TIP3 H138912 9.325 7.334 4.175 1.0080 0.5902 -1.3271 27446TIP3 H238913 9.314 7.186 4.204 -1.0832 1.0740 0.6605 27447TIP3 OH238914 9.810 4.551 0.327 0.3524 -0.0457 -0.1971 27447TIP3 H138915 9.882 4.607 0.356 -0.0529 1.5203 -2.0415 27447TIP3 H238916 9.732 4.587 0.370 0.5782 -1.7198 1.7739 27448TIP3 OH238917 3.272 2.527 2.558 0.4054 -0.1169 0.0417 27448TIP3 H138918 3.358 2.500 2.591 0.6735 0.5890 -0.0658 27448TIP3 H238919 3.234 2.578 2.630 -0.8136 -2.1538 0.9217 27449TIP3 OH238920 10.036 7.031 13.517 0.4722 0.5051 -0.3320 27449TIP3 H138921 9.989 6.976 13.455 2.0688 0.4477 -1.5498 27449TIP3 H238922 10.078 7.098 13.464 0.8995 1.1952 0.8269 27450TIP3 OH238923 2.829 0.529 2.845 -0.2797 -1.0133 -0.3870 27450TIP3 H138924 2.759 0.473 2.811 0.6933 -1.2472 -2.0551 27450TIP3 H238925 2.829 0.605 2.788 -0.9654 0.3316 1.2963 27451TIP3 OH238926 5.762 6.165 4.923 -0.1982 -0.0369 -0.6444 27451TIP3 H138927 5.785 6.251 4.888 -0.9054 0.1843 -0.5669 27451TIP3 H238928 5.667 6.163 4.923 -0.2432 0.0222 1.3501 27452TIP3 OH238929 7.568 3.155 3.037 0.0395 0.9490 0.2125 27452TIP3 H138930 7.530 3.092 2.977 0.2434 1.5742 -0.6016 27452TIP3 H238931 7.627 3.103 3.093 -1.2468 0.1376 0.8550 27453TIP3 OH238932 4.739 1.926 1.842 -0.3515 -0.3711 0.1076 27453TIP3 H138933 4.805 1.984 1.803 -0.2202 -1.1531 -0.8770 27453TIP3 H238934 4.658 1.947 1.797 -0.2342 -1.1656 -0.5064 27454TIP3 OH238935 7.062 9.669 0.787 -0.0753 -0.0445 0.0314 27454TIP3 H138936 7.127 9.707 0.728 1.4893 0.2701 1.8449 27454TIP3 H238937 7.050 9.580 0.754 1.5508 -0.2214 -0.1854 27455TIP3 OH238938 3.417 10.744 3.034 0.1308 0.3348 0.6071 27455TIP3 H138939 3.468 10.715 2.958 -2.0659 -0.5007 -0.6366 27455TIP3 H238940 3.396 10.835 3.015 0.7385 0.5428 0.9046 27456TIP3 OH238941 5.570 0.572 3.131 -0.9310 -0.4331 -0.3464 27456TIP3 H138942 5.612 0.647 3.174 1.5683 -2.2393 0.5776 27456TIP3 H238943 5.554 0.602 3.041 0.1808 1.1376 -0.0602 27457TIP3 OH238944 3.887 9.042 9.684 -0.1444 0.1062 0.0642 27457TIP3 H138945 3.946 9.103 9.640 0.1794 -0.0179 0.3239 27457TIP3 H238946 3.828 9.012 9.615 -0.1147 0.4831 -0.1290 27458TIP3 OH238947 4.284 2.542 3.800 0.3375 -0.2005 0.1321 27458TIP3 H138948 4.276 2.635 3.776 0.8449 0.0886 1.0318 27458TIP3 H238949 4.194 2.510 3.801 0.0491 0.5785 0.8809 27459TIP3 OH238950 6.323 4.012 0.319 0.2767 -0.6501 0.2776 27459TIP3 H138951 6.282 4.087 0.361 0.4477 -0.9200 0.9375 27459TIP3 H238952 6.312 4.028 0.225 0.2021 0.1321 0.4142 27460TIP3 OH238953 5.107 3.227 0.281 0.1296 -0.1834 0.2266 27460TIP3 H138954 5.201 3.214 0.293 0.2576 0.1142 -0.4371 27460TIP3 H238955 5.096 3.234 0.187 -0.1084 3.1010 0.4028 27461TIP3 OH238956 7.240 2.916 1.618 0.1750 -0.3333 0.4550 27461TIP3 H138957 7.184 2.938 1.692 0.1723 -2.6242 1.1919 27461TIP3 H238958 7.190 2.945 1.541 -0.0072 1.6872 1.2634 27462TIP3 OH238959 0.599 3.478 0.547 -0.2959 0.9034 -0.2674 27462TIP3 H138960 0.547 3.470 0.467 1.5201 0.9982 -1.5358 27462TIP3 H238961 0.544 3.442 0.616 -1.3432 -0.6324 -1.8211 27463TIP3 OH238962 8.984 10.280 1.565 -0.6102 0.1809 -0.1559 27463TIP3 H138963 8.962 10.366 1.601 -0.0380 1.1932 -2.0378 27463TIP3 H238964 9.026 10.233 1.637 1.5339 2.4830 0.2687 27464TIP3 OH238965 5.586 7.762 4.574 0.0516 0.1183 0.5107 27464TIP3 H138966 5.571 7.677 4.533 -0.2689 -0.8172 2.4718 27464TIP3 H238967 5.538 7.824 4.518 -1.1682 -1.2210 0.0240 27465TIP3 OH238968 5.404 9.015 9.654 -0.1989 0.6100 -0.6625 27465TIP3 H138969 5.438 9.009 9.743 0.6868 -1.3309 -1.0740 27465TIP3 H238970 5.478 9.049 9.603 0.6286 -1.8367 -1.2363 27466TIP3 OH238971 3.737 0.064 0.813 0.2261 -0.5054 -0.6683 27466TIP3 H138972 3.765 -0.022 0.845 -0.2054 -0.5959 -0.5277 27466TIP3 H238973 3.739 0.056 0.718 -0.8437 -1.0214 -0.6604 27467TIP3 OH238974 0.499 2.446 1.821 0.0772 0.1213 0.5519 27467TIP3 H138975 0.429 2.408 1.768 1.9849 0.7301 -2.6915 27467TIP3 H238976 0.534 2.371 1.870 0.2615 -1.2583 -1.5531 27468TIP3 OH238977 5.233 5.688 10.039 0.3372 -0.2822 -0.6721 27468TIP3 H138978 5.269 5.680 10.127 -2.2035 -0.6097 0.4130 27468TIP3 H238979 5.161 5.750 10.047 0.5554 0.3235 -2.7192 27469TIP3 OH238980 7.268 0.417 3.064 0.6345 -0.5402 -0.0038 27469TIP3 H138981 7.174 0.430 3.071 0.4410 -2.1485 1.0085 27469TIP3 H238982 7.304 0.454 3.145 0.6474 -1.4573 0.4294 27470TIP3 OH238983 10.293 3.745 0.324 0.8204 -0.1042 -0.6645 27470TIP3 H138984 10.288 3.701 0.409 -1.4409 0.9310 -0.1720 27470TIP3 H238985 10.249 3.685 0.263 -1.1780 0.8218 -0.2310 27471TIP3 OH238986 3.350 5.114 0.937 0.4646 -0.4581 -0.2552 27471TIP3 H138987 3.430 5.061 0.938 -0.2698 -1.7148 -1.8165 27471TIP3 H238988 3.358 5.168 0.858 0.4891 0.6274 0.4704 27472TIP3 OH238989 0.574 4.224 13.285 0.0277 0.3280 0.1546 27472TIP3 H138990 0.480 4.229 13.303 0.1416 -0.6116 1.0601 27472TIP3 H238991 0.580 4.230 13.189 -0.8841 1.2132 0.1350 27473TIP3 OH238992 1.865 1.793 1.413 -0.0057 0.2088 -0.5072 27473TIP3 H138993 1.916 1.870 1.388 -1.1042 0.4859 -2.0390 27473TIP3 H238994 1.924 1.742 1.468 0.9779 1.8163 0.0156 27474TIP3 OH238995 6.335 1.169 4.763 0.5205 0.5575 0.6460 27474TIP3 H138996 6.324 1.186 4.857 -1.6081 0.8898 0.3777 27474TIP3 H238997 6.429 1.182 4.748 0.6720 2.0336 2.4327 27475TIP3 OH238998 4.710 9.730 1.289 -0.4160 0.3858 -0.3022 27475TIP3 H138999 4.659 9.773 1.221 1.2483 0.0617 -1.8418 27475TIP3 H239000 4.764 9.667 1.242 1.2083 0.5479 1.2362 27476TIP3 OH239001 6.266 10.570 3.573 0.5061 -0.1911 0.0989 27476TIP3 H139002 6.356 10.570 3.539 0.5570 1.2966 0.1659 27476TIP3 H239003 6.226 10.492 3.536 2.5300 -2.2886 2.0216 27477TIP3 OH239004 7.141 7.847 0.794 0.1007 0.4058 -0.0512 27477TIP3 H139005 7.118 7.866 0.885 -1.0255 -0.8915 -0.0298 27477TIP3 H239006 7.064 7.800 0.760 1.2787 -0.8215 -1.0950 27478TIP3 OH239007 7.794 7.831 2.044 1.1261 -0.1318 0.2882 27478TIP3 H139008 7.783 7.780 2.124 -1.4099 0.5114 0.4364 27478TIP3 H239009 7.771 7.770 1.973 3.8169 -0.8432 -0.0920 27479TIP3 OH239010 9.385 1.790 0.346 0.8381 -0.1386 0.3876 27479TIP3 H139011 9.333 1.855 0.298 0.4852 0.0025 0.9491 27479TIP3 H239012 9.322 1.722 0.370 1.1362 -0.5145 0.1174 27480TIP3 OH239013 2.901 4.301 13.217 -0.2115 -0.0452 -0.3202 27480TIP3 H139014 2.938 4.357 13.286 0.1458 0.2903 -0.7799 27480TIP3 H239015 2.865 4.362 13.153 0.6119 -0.3150 -1.0661 27481TIP3 OH239016 5.549 10.208 0.892 0.3153 -0.0573 -0.0481 27481TIP3 H139017 5.569 10.117 0.911 -1.4973 -0.4299 0.2142 27481TIP3 H239018 5.615 10.258 0.941 0.2699 -1.1913 1.2172 27482TIP3 OH239019 4.949 2.367 4.225 -0.5888 0.2229 0.3048 27482TIP3 H139020 4.886 2.384 4.155 1.0103 -0.1367 -1.2963 27482TIP3 H239021 4.914 2.291 4.271 -2.4808 1.4122 0.9648 27483TIP3 OH239022 10.935 1.794 3.783 0.6167 -0.8231 -0.3264 27483TIP3 H139023 10.920 1.785 3.877 0.8565 0.9377 -0.0773 27483TIP3 H239024 10.852 1.769 3.742 -1.5052 3.4550 0.7076 27484TIP3 OH239025 3.660 1.446 4.141 -0.8664 -0.1636 -0.4853 27484TIP3 H139026 3.654 1.350 4.135 1.4540 -0.3323 -0.8170 27484TIP3 H239027 3.753 1.464 4.154 -0.9838 2.1332 -2.1533 27485TIP3 OH239028 8.273 2.456 2.894 0.8234 -0.1597 -0.6531 27485TIP3 H139029 8.316 2.425 2.814 -0.2744 -1.5095 -0.7536 27485TIP3 H239030 8.180 2.444 2.877 0.6014 -1.7074 1.2752 27486TIP3 OH239031 11.264 2.321 1.190 0.5180 -0.5015 0.3829 27486TIP3 H139032 11.246 2.360 1.275 0.6160 3.2261 -1.1220 27486TIP3 H239033 11.357 2.297 1.194 0.7786 0.5636 1.0206 27487TIP3 OH239034 1.472 1.116 4.234 0.2786 -0.1421 -0.5834 27487TIP3 H139035 1.507 1.032 4.204 -1.0157 -0.5829 -0.9643 27487TIP3 H239036 1.413 1.093 4.305 0.9522 0.6009 0.2328 27488TIP3 OH239037 10.936 2.383 1.800 -0.2622 -0.0834 -0.0859 27488TIP3 H139038 10.848 2.347 1.803 0.1422 -1.5246 -2.6192 27488TIP3 H239039 10.929 2.458 1.741 0.2530 -0.4191 -0.5839 27489TIP3 OH239040 2.608 7.215 1.149 0.2204 0.1325 0.5406 27489TIP3 H139041 2.567 7.182 1.229 -1.5913 1.0587 0.0570 27489TIP3 H239042 2.685 7.263 1.179 -0.7005 0.8755 1.7766 27490TIP3 OH239043 10.919 5.870 3.805 0.0859 -0.1728 -0.4674 27490TIP3 H139044 10.943 5.957 3.773 0.3045 0.0822 0.3651 27490TIP3 H239045 10.823 5.868 3.801 0.1130 -0.2578 -1.3895 27491TIP3 OH239046 4.447 7.460 4.731 -0.2876 0.3134 0.5170 27491TIP3 H139047 4.526 7.407 4.745 -0.3426 -0.0401 -0.3879 27491TIP3 H239048 4.406 7.467 4.817 0.0716 -0.5689 0.7666 27492TIP3 OH239049 4.045 2.829 13.151 0.3756 -0.5895 -0.0318 27492TIP3 H139050 4.014 2.862 13.067 -1.9901 -0.0222 0.9932 27492TIP3 H239051 4.096 2.751 13.129 -0.7153 -0.8115 -1.9505 27493TIP3 OH239052 8.691 9.422 1.387 0.2930 -0.3283 -0.0246 27493TIP3 H139053 8.656 9.433 1.475 -2.7757 -0.8149 -1.0665 27493TIP3 H239054 8.717 9.510 1.360 0.7571 -0.0958 1.1346 27494TIP3 OH239055 2.262 5.538 13.522 -0.6276 -0.2395 0.6810 27494TIP3 H139056 2.239 5.474 13.454 -2.4645 0.3198 0.7166 27494TIP3 H239057 2.191 5.532 13.586 0.4824 0.0570 1.9901 27495TIP3 OH239058 8.250 8.268 3.526 0.7886 -0.0068 -0.7103 27495TIP3 H139059 8.273 8.219 3.447 0.2955 0.9272 -1.4578 27495TIP3 H239060 8.302 8.228 3.595 2.6797 0.3619 -1.8592 27496TIP3 OH239061 8.578 0.090 8.770 0.2207 -0.1237 -0.0379 27496TIP3 H139062 8.665 0.052 8.783 0.4357 -0.0108 -1.0704 27496TIP3 H239063 8.549 0.115 8.858 1.1410 -0.3494 0.3397 27497TIP3 OH239064 4.924 10.469 3.486 0.1130 0.2317 0.2017 27497TIP3 H139065 4.842 10.448 3.442 -0.4981 1.1845 0.8444 27497TIP3 H239066 4.965 10.535 3.430 1.0063 -1.0573 -0.7086 27498TIP3 OH239067 9.353 6.200 11.106 -0.2691 0.4631 0.1023 27498TIP3 H139068 9.316 6.260 11.041 1.0225 2.4959 1.1361 27498TIP3 H239069 9.353 6.250 11.188 2.1331 -0.4414 0.7272 27499TIP3 OH239070 10.963 4.321 2.097 0.3732 0.0766 -0.4818 27499TIP3 H139071 11.032 4.361 2.045 -0.6241 2.3803 -0.1290 27499TIP3 H239072 10.891 4.384 2.096 0.0594 0.0174 3.1569 27500TIP3 OH239073 3.926 1.957 10.077 0.1061 -0.4370 0.4570 27500TIP3 H139074 3.949 1.949 9.984 -1.0225 0.8410 0.0356 27500TIP3 H239075 3.984 2.026 10.110 -1.4024 1.1091 -0.0234 27501TIP3 OH239076 0.090 6.738 4.413 0.4644 -0.1344 -0.1373 27501TIP3 H139077 0.151 6.695 4.473 1.6420 1.3666 -0.2118 27501TIP3 H239078 0.143 6.803 4.367 -0.5391 -0.7773 -2.3578 27502TIP3 OH239079 4.362 7.338 2.023 0.3049 -0.0022 0.5402 27502TIP3 H139080 4.305 7.273 2.067 2.1040 -0.5269 2.2539 27502TIP3 H239081 4.304 7.412 2.006 -0.9277 -0.4938 2.2354 27503TIP3 OH239082 10.754 11.372 13.238 -0.3966 -0.0834 -0.0077 27503TIP3 H139083 10.726 11.304 13.177 0.7625 -0.6386 0.0501 27503TIP3 H239084 10.846 11.388 13.217 -0.4119 0.8639 0.5459 27504TIP3 OH239085 6.155 10.217 0.690 -0.1920 0.5907 -0.2755 27504TIP3 H139086 6.095 10.142 0.693 0.2228 0.3074 1.3298 27504TIP3 H239087 6.156 10.251 0.779 2.8028 -0.0261 0.0355 27505TIP3 OH239088 4.678 7.065 3.985 0.4495 -0.1859 -0.6687 27505TIP3 H139089 4.625 6.987 3.998 -0.2674 0.3568 -0.2867 27505TIP3 H239090 4.655 7.122 4.059 0.0143 0.9098 -1.6301 27506TIP3 OH239091 2.340 10.718 2.823 0.2502 1.1323 -0.1300 27506TIP3 H139092 2.285 10.764 2.887 -1.5970 -0.4663 -0.4755 27506TIP3 H239093 2.325 10.625 2.841 -0.0890 0.6260 -2.6435 27507TIP3 OH239094 5.536 2.561 11.583 -0.2894 -0.4368 0.5488 27507TIP3 H139095 5.459 2.608 11.551 0.5625 2.0448 1.8000 27507TIP3 H239096 5.601 2.573 11.514 0.2236 1.1682 1.2659 27508TIP3 OH239097 4.589 1.466 12.837 -0.2726 -0.1703 -0.1200 27508TIP3 H139098 4.618 1.452 12.747 0.1202 -0.1409 -0.0017 27508TIP3 H239099 4.610 1.385 12.882 0.4207 0.1597 0.1662 27509TIP3 OH239100 3.919 1.885 0.141 0.3439 0.2894 0.0143 27509TIP3 H139101 3.904 1.881 0.236 -1.6219 -0.3561 -0.2857 27509TIP3 H239102 3.890 1.972 0.116 -1.1909 -0.2890 -0.2881 27510TIP3 OH239103 6.197 11.189 2.554 0.2597 -0.2416 -0.0865 27510TIP3 H139104 6.278 11.154 2.593 -0.6121 0.3044 2.4110 27510TIP3 H239105 6.127 11.144 2.601 -0.9188 0.0237 -1.5183 27511TIP3 OH239106 9.153 7.074 4.264 0.4087 0.0428 0.2240 27511TIP3 H139107 9.153 6.980 4.248 2.3259 -0.0605 0.6212 27511TIP3 H239108 9.106 7.084 4.347 -1.0822 -0.3890 -0.5391 27512TIP3 OH239109 2.749 5.580 1.153 0.2829 0.3705 -0.3512 27512TIP3 H139110 2.727 5.671 1.133 1.5499 0.5190 -1.2194 27512TIP3 H239111 2.811 5.555 1.084 0.7900 -0.7960 0.4954 27513TIP3 OH239112 6.488 1.200 2.481 -1.0846 -0.4172 -0.0638 27513TIP3 H139113 6.510 1.212 2.389 -0.1059 -2.6298 -0.1920 27513TIP3 H239114 6.468 1.106 2.489 -2.2844 -0.0643 1.7622 27514TIP3 OH239115 2.640 11.161 0.010 -0.2347 0.8313 -0.0271 27514TIP3 H139116 2.566 11.220 -0.005 -0.3506 1.2951 2.0772 27514TIP3 H239117 2.600 11.075 0.022 -0.3491 0.9112 0.1632 27515TIP3 OH239118 5.545 4.290 4.120 0.2265 -0.1091 0.5956 27515TIP3 H139119 5.545 4.207 4.073 1.6380 0.2000 0.0193 27515TIP3 H239120 5.563 4.356 4.053 -0.8224 0.6802 1.0551 27516TIP3 OH239121 7.497 8.133 12.685 -0.0172 -0.8125 0.1638 27516TIP3 H139122 7.456 8.168 12.606 -0.8346 -3.1879 -0.5597 27516TIP3 H239123 7.591 8.143 12.669 -0.1965 -0.1972 -0.5750 27517TIP3 OH239124 4.410 2.639 9.133 -0.2191 -0.4374 -0.2085 27517TIP3 H139125 4.340 2.655 9.070 -1.5629 0.9320 1.5239 27517TIP3 H239126 4.389 2.553 9.170 0.7980 -1.4272 -1.8290 27518TIP3 OH239127 2.245 2.093 4.598 0.1245 0.2327 -0.1019 27518TIP3 H139128 2.199 2.018 4.559 -0.9062 2.0103 -2.5638 27518TIP3 H239129 2.189 2.121 4.670 0.8410 -1.6544 1.2840 27519TIP3 OH239130 11.471 1.921 4.330 -0.4172 -0.0838 0.2452 27519TIP3 H139131 11.508 1.912 4.418 -0.7583 0.7258 0.4754 27519TIP3 H239132 11.530 1.870 4.274 -0.9862 -1.8308 1.1391 27520TIP3 OH239133 8.518 6.679 3.446 -0.6732 -0.0058 -0.1436 27520TIP3 H139134 8.510 6.748 3.380 1.7155 2.0832 1.5549 27520TIP3 H239135 8.605 6.642 3.431 -1.7943 -2.5375 -0.8142 27521TIP3 OH239136 8.445 11.156 10.994 -0.3271 -0.2867 -0.6632 27521TIP3 H139137 8.411 11.072 10.965 -0.1298 -0.6530 0.1380 27521TIP3 H239138 8.393 11.177 11.072 -0.3799 0.3417 -0.8608 27522TIP3 OH239139 8.261 5.143 2.771 -0.3469 0.3591 -0.3302 27522TIP3 H139140 8.214 5.222 2.794 1.4099 0.7636 2.3313 27522TIP3 H239141 8.350 5.158 2.801 0.4836 -1.9782 -1.3371 27523TIP3 OH239142 4.100 9.575 2.325 -0.8240 0.5233 -0.3700 27523TIP3 H139143 4.024 9.587 2.381 -1.7379 0.6756 -1.6108 27523TIP3 H239144 4.161 9.643 2.353 -1.9261 1.6553 -0.6548 27524TIP3 OH239145 5.027 11.547 1.003 -0.0217 0.1908 0.1022 27524TIP3 H139146 4.983 11.629 0.981 1.6621 1.6845 1.9259 27524TIP3 H239147 4.976 11.510 1.075 -1.9814 -1.5372 -2.0336 27525TIP3 OH239148 5.511 9.190 12.447 0.0394 -0.7937 0.4444 27525TIP3 H139149 5.440 9.214 12.507 1.6047 -2.1733 3.0290 27525TIP3 H239150 5.549 9.111 12.485 0.4520 -2.4779 -3.0677 27526TIP3 OH239151 4.560 6.280 0.787 -0.3907 0.4151 -0.3495 27526TIP3 H139152 4.543 6.312 0.698 0.1932 -0.0425 -0.6405 27526TIP3 H239153 4.515 6.341 0.844 -2.3942 -0.3579 -1.0218 27527TIP3 OH239154 6.009 5.086 4.244 -0.2732 -0.0245 0.3726 27527TIP3 H139155 6.095 5.097 4.203 0.2347 -0.6845 1.2447 27527TIP3 H239156 5.947 5.106 4.174 0.5750 -0.9159 -0.6700 27528TIP3 OH239157 1.539 10.093 10.822 0.2153 -0.2903 -0.3796 27528TIP3 H139158 1.625 10.094 10.864 0.9078 -0.1824 -1.7361 27528TIP3 H239159 1.557 10.067 10.732 -0.9588 1.3756 -1.1342 27529TIP3 OH239160 5.788 3.770 12.398 0.4949 0.4975 0.3065 27529TIP3 H139161 5.723 3.759 12.329 1.3884 1.7358 -0.7822 27529TIP3 H239162 5.872 3.770 12.352 1.2220 -0.1809 1.5862 27530TIP3 OH239163 1.598 4.354 1.012 -0.0905 0.1912 0.0471 27530TIP3 H139164 1.667 4.416 0.990 -0.4786 0.1558 -1.3856 27530TIP3 H239165 1.642 4.269 1.012 0.5421 0.4479 2.4760 27531TIP3 OH239166 0.230 7.072 1.134 -0.2329 0.6167 -0.0246 27531TIP3 H139167 0.295 7.005 1.156 -0.8887 -0.2860 -0.7397 27531TIP3 H239168 0.160 7.058 1.197 -0.9837 -0.3077 -1.0222 27532TIP3 OH239169 8.557 4.897 13.587 -0.3906 0.2374 -0.2534 27532TIP3 H139170 8.522 4.876 13.501 -1.4379 -0.1696 0.2520 27532TIP3 H239171 8.652 4.897 13.575 -0.5231 1.8903 -1.7946 27533TIP3 OH239172 3.838 4.709 1.960 0.2204 -0.1205 0.1429 27533TIP3 H139173 3.747 4.728 1.979 0.2791 0.4638 -0.1450 27533TIP3 H239174 3.845 4.614 1.969 -0.5338 -0.2293 -0.3461 27534TIP3 OH239175 5.692 9.407 12.341 0.0575 -0.0451 -0.0936 27534TIP3 H139176 5.655 9.476 12.396 0.6779 0.8871 -0.8060 27534TIP3 H239177 5.618 9.350 12.320 -0.6327 0.8466 -0.1336 27535TIP3 OH239178 1.989 7.971 1.422 0.2712 0.2054 0.0466 27535TIP3 H139179 2.023 8.028 1.492 0.0223 -1.0632 1.2290 27535TIP3 H239180 2.060 7.910 1.405 -0.8280 -1.6355 1.6211 27536TIP3 OH239181 6.948 3.832 2.549 -0.1775 0.2190 0.7115 27536TIP3 H139182 7.001 3.892 2.497 -0.1317 -1.1493 -0.8978 27536TIP3 H239183 6.988 3.835 2.637 1.9752 0.0037 -0.1880 27537TIP3 OH239184 1.295 7.752 2.312 0.0116 -0.2605 -0.0795 27537TIP3 H139185 1.328 7.726 2.226 1.0930 2.9615 -0.7885 27537TIP3 H239186 1.359 7.817 2.343 -2.0374 1.0474 1.6670 27538TIP3 OH239187 3.250 2.947 2.818 0.4268 -0.2649 0.4924 27538TIP3 H139188 3.168 2.929 2.772 0.9135 0.0539 -0.5360 27538TIP3 H239189 3.317 2.908 2.762 1.0567 0.3546 0.8059 27539TIP3 OH239190 4.743 11.058 3.176 -0.1653 -0.2020 0.0108 27539TIP3 H139191 4.788 11.005 3.242 0.1622 1.2506 0.9756 27539TIP3 H239192 4.813 11.092 3.120 -0.3274 -0.3327 -0.2733 27540TIP3 OH239193 1.763 9.940 -0.003 -0.2719 0.5035 -0.5810 27540TIP3 H139194 1.796 9.969 0.082 -1.0456 -0.3778 0.0427 27540TIP3 H239195 1.678 9.899 0.016 0.2762 -1.1948 -1.5270 27541TIP3 OH239196 5.391 9.627 1.130 -0.1585 -0.4262 0.3302 27541TIP3 H139197 5.341 9.633 1.048 -1.1467 -0.9339 0.8836 27541TIP3 H239198 5.479 9.603 1.102 -0.7959 -1.9634 -0.5220 27542TIP3 OH239199 0.624 11.093 3.910 0.0373 0.2715 0.4173 27542TIP3 H139200 0.581 11.041 3.979 1.1106 -0.4537 0.5616 27542TIP3 H239201 0.707 11.121 3.949 0.6892 -0.2083 -0.5981 27543TIP3 OH239202 11.493 2.415 4.800 -0.7107 0.3749 -0.1129 27543TIP3 H139203 11.492 2.321 4.816 -1.0740 0.3794 -0.0922 27543TIP3 H239204 11.411 2.447 4.838 -1.0803 0.5385 -1.0146 27544TIP3 OH239205 1.826 0.839 11.736 0.4426 -0.5819 0.8796 27544TIP3 H139206 1.790 0.880 11.814 1.4873 0.0716 1.0441 27544TIP3 H239207 1.776 0.877 11.664 -0.0548 -0.6555 1.1817 27545TIP3 OH239208 6.325 2.489 3.223 0.0454 0.2398 -0.5568 27545TIP3 H139209 6.391 2.433 3.263 1.3136 1.0603 -1.4257 27545TIP3 H239210 6.270 2.518 3.296 1.1144 0.1713 0.2956 27546TIP3 OH239211 7.707 5.065 11.825 -0.6946 -0.3092 -0.7090 27546TIP3 H139212 7.678 5.041 11.914 0.5145 -2.6691 -0.8784 27546TIP3 H239213 7.640 5.028 11.768 -0.6125 -0.2306 -0.8552 27547TIP3 OH239214 9.841 8.522 4.866 -0.0586 -0.3986 -0.1878 27547TIP3 H139215 9.755 8.507 4.905 0.4464 0.1055 1.1792 27547TIP3 H239216 9.885 8.437 4.869 0.9519 0.1212 2.8866 27548TIP3 OH239217 3.735 2.411 13.266 0.6255 0.2829 0.6491 27548TIP3 H139218 3.813 2.355 13.265 0.9279 0.7070 0.2034 27548TIP3 H239219 3.670 2.360 13.315 1.4927 0.3465 1.9326 27549TIP3 OH239220 10.312 8.609 1.369 -0.5779 0.6820 -0.0419 27549TIP3 H139221 10.338 8.588 1.279 -1.4645 1.5374 -0.5143 27549TIP3 H239222 10.319 8.525 1.416 1.4448 0.5472 -0.4973 27550TIP3 OH239223 1.319 0.463 9.809 -0.3885 -0.3047 0.2254 27550TIP3 H139224 1.317 0.369 9.826 3.1484 -0.3826 1.1302 27550TIP3 H239225 1.367 0.471 9.727 1.0602 0.6872 1.1148 27551TIP3 OH239226 4.142 4.689 0.274 -0.1956 0.0529 0.4872 27551TIP3 H139227 4.074 4.629 0.304 0.2434 -1.0860 -0.7247 27551TIP3 H239228 4.100 4.742 0.207 -0.4490 0.8234 1.2268 27552TIP3 OH239229 8.245 2.176 10.717 0.0393 -0.2523 0.4311 27552TIP3 H139230 8.293 2.148 10.639 -0.8885 1.8666 -0.9725 27552TIP3 H239231 8.153 2.157 10.697 -0.0392 -1.8815 2.0361 27553TIP3 OH239232 4.973 1.224 2.691 0.2411 0.3949 0.4202 27553TIP3 H139233 5.033 1.298 2.700 1.1352 -0.4505 1.5553 27553TIP3 H239234 4.977 1.202 2.598 -0.7214 2.2904 -0.1399 27554TIP3 OH239235 6.082 2.497 1.938 0.1006 -0.3611 0.0503 27554TIP3 H139236 6.130 2.540 1.867 -0.9389 -0.6252 -0.8468 27554TIP3 H239237 5.995 2.481 1.901 -0.1772 -1.3363 1.0812 27555TIP3 OH239238 4.596 10.867 11.918 -0.1137 -0.2763 -0.0417 27555TIP3 H139239 4.610 10.831 12.005 2.7362 -0.4819 -0.4622 27555TIP3 H239240 4.617 10.960 11.926 -2.3623 0.2779 -0.0322 27556TIP3 OH239241 6.998 4.359 3.837 -0.4309 0.0508 -0.0817 27556TIP3 H139242 6.973 4.283 3.889 2.1567 -2.7718 -2.6079 27556TIP3 H239243 7.085 4.339 3.804 0.2499 4.0029 -1.2430 27557TIP3 OH239244 2.645 2.549 5.124 -0.1460 -0.2667 0.1236 27557TIP3 H139245 2.701 2.564 5.047 1.3172 0.6210 1.3154 27557TIP3 H239246 2.632 2.454 5.125 -0.8971 -0.2272 -1.6721 27558TIP3 OH239247 2.615 5.612 12.989 0.5219 -0.0893 0.5037 27558TIP3 H139248 2.596 5.680 13.054 -1.0612 -0.1541 0.1454 27558TIP3 H239249 2.650 5.659 12.914 -0.0235 0.2853 0.4754 27559TIP3 OH239250 9.844 0.521 3.842 -0.2882 0.1579 0.4351 27559TIP3 H139251 9.756 0.506 3.806 -0.7677 -0.2830 1.7412 27559TIP3 H239252 9.858 0.448 3.902 0.6886 0.6218 0.7903 27560TIP3 OH239253 4.114 11.067 1.538 0.3538 0.3186 -0.5644 27560TIP3 H139254 4.146 11.110 1.458 -1.2913 2.2969 -0.2379 27560TIP3 H239255 4.043 11.123 1.568 0.7531 -0.5278 2.1796 27561TIP3 OH239256 9.007 1.395 4.697 0.2803 -0.2762 0.0006 27561TIP3 H139257 9.038 1.305 4.711 0.5038 -0.4780 -1.6812 27561TIP3 H239258 8.913 1.385 4.678 0.1590 -0.0702 0.4531 27562TIP3 OH239259 0.490 3.968 3.582 -0.2349 0.0576 0.0657 27562TIP3 H139260 0.400 3.934 3.585 -0.2785 0.0851 -0.7751 27562TIP3 H239261 0.498 4.021 3.661 -1.5655 1.5720 -0.7650 27563TIP3 OH239262 7.127 10.521 2.203 0.6553 0.2237 0.1742 27563TIP3 H139263 7.191 10.495 2.270 1.1270 0.4030 -0.1960 27563TIP3 H239264 7.175 10.513 2.120 0.2012 0.3820 -0.1077 27564TIP3 OH239265 4.586 10.966 1.657 -0.3068 -0.1962 0.6356 27564TIP3 H139266 4.639 11.021 1.598 -1.5032 0.8808 0.5260 27564TIP3 H239267 4.575 10.883 1.610 1.3259 -0.4804 0.7003 27565TIP3 OH239268 8.123 8.553 0.463 -0.7553 0.0652 0.3638 27565TIP3 H139269 8.212 8.552 0.428 -1.4008 -2.6844 -1.4625 27565TIP3 H239270 8.127 8.493 0.538 -1.2316 -0.6412 -0.1775 27566TIP3 OH239271 9.502 3.492 10.565 -0.7862 -0.1398 -0.0638 27566TIP3 H139272 9.596 3.500 10.582 -0.9422 0.5463 0.5339 27566TIP3 H239273 9.462 3.485 10.651 -1.3332 0.1304 -0.2900 27567TIP3 OH239274 4.079 5.939 11.404 0.5860 0.0972 0.6096 27567TIP3 H139275 4.159 5.909 11.360 1.4410 0.3527 1.9221 27567TIP3 H239276 4.028 5.982 11.335 0.1954 -2.5960 -0.9392 27568TIP3 OH239277 2.277 2.719 13.128 0.0786 -0.2023 0.2984 27568TIP3 H139278 2.265 2.792 13.067 1.5947 0.3809 0.6667 27568TIP3 H239279 2.264 2.757 13.215 0.9601 -0.3247 0.4966 27569TIP3 OH239280 0.441 6.291 3.536 -0.1112 0.1567 0.0590 27569TIP3 H139281 0.346 6.284 3.535 0.0138 -4.2982 -1.8480 27569TIP3 H239282 0.469 6.236 3.608 1.0377 -0.2894 -0.6932 27570TIP3 OH239283 10.429 6.912 4.841 0.1842 -1.1047 0.6309 27570TIP3 H139284 10.482 6.874 4.911 -0.5803 -1.6031 0.9483 27570TIP3 H239285 10.353 6.855 4.834 -0.7011 0.0234 0.7151 27571TIP3 OH239286 7.922 5.647 1.937 -0.9073 0.5300 0.9323 27571TIP3 H139287 7.997 5.681 1.889 -0.6737 -0.8389 0.2841 27571TIP3 H239288 7.960 5.604 2.014 -0.8065 -1.8736 -0.3875 27572TIP3 OH239289 6.844 4.197 0.782 -0.1946 -0.2161 -0.8208 27572TIP3 H139290 6.854 4.108 0.815 -2.2199 0.5383 2.3106 27572TIP3 H239291 6.816 4.186 0.691 0.3673 -2.7236 -0.7530 27573TIP3 OH239292 2.977 3.307 0.047 -0.1641 0.3547 0.5417 27573TIP3 H139293 3.061 3.263 0.055 -0.8781 -1.1525 0.0559 27573TIP3 H239294 2.978 3.374 0.115 1.9578 1.2899 -0.3349 27574TIP3 OH239295 0.506 11.355 0.691 -0.0105 0.0043 -0.5265 27574TIP3 H139296 0.441 11.302 0.738 -1.7070 0.9514 -1.6759 27574TIP3 H239297 0.542 11.295 0.626 0.8267 -0.7288 0.5672 27575TIP3 OH239298 5.033 10.728 4.253 -0.1005 0.5687 -0.6819 27575TIP3 H139299 5.052 10.653 4.197 0.6328 -0.4855 0.9114 27575TIP3 H239300 5.114 10.778 4.253 0.7128 -0.6494 1.1913 27576TIP3 OH239301 1.712 2.090 0.771 -0.8254 0.1375 -0.5284 27576TIP3 H139302 1.701 2.045 0.687 0.1670 2.1479 -1.8189 27576TIP3 H239303 1.641 2.057 0.826 -0.2448 -2.8125 -1.4192 27577TIP3 OH239304 2.486 8.904 2.020 0.0815 -0.3303 -0.6108 27577TIP3 H139305 2.508 8.811 2.025 0.0373 -0.3048 0.4934 27577TIP3 H239306 2.506 8.938 2.108 -0.3692 0.5899 -0.8484 27578TIP3 OH239307 2.746 1.991 3.092 -0.0161 -0.0312 -0.4829 27578TIP3 H139308 2.793 1.922 3.046 0.1340 -0.0204 -0.3445 27578TIP3 H239309 2.653 1.967 3.081 0.0561 -0.5677 0.0584 27579TIP3 OH239310 3.536 4.921 0.688 0.2398 0.0179 0.6118 27579TIP3 H139311 3.578 4.835 0.678 -0.1589 0.0664 -2.1509 27579TIP3 H239312 3.544 4.962 0.602 -3.0569 1.1336 0.6948 27580TIP3 OH239313 9.460 1.830 0.725 0.4660 0.1805 0.0043 27580TIP3 H139314 9.375 1.804 0.759 0.1913 0.4804 -0.4388 27580TIP3 H239315 9.487 1.903 0.780 0.5192 -0.0225 0.2519 27581TIP3 OH239316 9.729 4.085 3.470 -0.6051 -0.7053 0.4421 27581TIP3 H139317 9.642 4.080 3.430 -0.0991 2.8879 -1.5018 27581TIP3 H239318 9.786 4.043 3.406 -0.4422 0.6672 -0.3563 27582TIP3 OH239319 10.788 6.527 4.234 0.1171 -0.5362 0.0321 27582TIP3 H139320 10.770 6.458 4.297 -2.1690 -1.2281 -1.2550 27582TIP3 H239321 10.704 6.573 4.223 1.3799 2.0595 0.3186 27583TIP3 OH239322 3.332 6.089 2.336 0.0622 0.1896 -0.0304 27583TIP3 H139323 3.295 6.169 2.373 -0.4002 0.4478 -1.0144 27583TIP3 H239324 3.414 6.076 2.383 0.1861 1.2960 0.0728 27584TIP3 OH239325 2.055 2.424 9.788 0.1576 0.3526 0.2477 27584TIP3 H139326 2.078 2.405 9.697 0.9218 1.2545 0.2424 27584TIP3 H239327 2.138 2.446 9.830 -0.2444 0.3535 1.0661 27585TIP3 OH239328 0.643 11.025 3.294 -0.1074 0.8782 -0.3655 27585TIP3 H139329 0.648 10.965 3.220 1.8063 0.6235 -0.0765 27585TIP3 H239330 0.557 11.066 3.286 -0.6624 -0.4505 -1.6895 27586TIP3 OH239331 4.644 2.716 2.184 -0.9357 -0.1542 0.4150 27586TIP3 H139332 4.702 2.678 2.117 -2.4341 -0.5407 -0.7171 27586TIP3 H239333 4.691 2.703 2.266 1.1868 0.7378 -0.5738 27587TIP3 OH239334 3.078 6.731 4.204 -0.5509 0.0112 0.3443 27587TIP3 H139335 3.139 6.674 4.252 0.0126 -1.2678 -1.7694 27587TIP3 H239336 3.113 6.819 4.216 0.8332 -0.5306 0.4377 27588TIP3 OH239337 11.387 7.364 13.583 -0.2795 0.1356 0.0730 27588TIP3 H139338 11.452 7.383 13.515 0.0935 0.2451 0.4561 27588TIP3 H239339 11.329 7.299 13.543 -1.5292 1.9380 -1.2448 27589TIP3 OH239340 5.580 4.061 8.821 0.1053 -0.0506 0.1645 27589TIP3 H139341 5.551 3.973 8.846 -1.3613 0.3913 0.1091 27589TIP3 H239342 5.553 4.070 8.730 0.6715 0.2866 0.0303 27590TIP3 OH239343 1.726 3.680 12.841 -0.1279 -0.6770 -0.0703 27590TIP3 H139344 1.759 3.752 12.788 -0.8468 -0.5082 -0.3045 27590TIP3 H239345 1.705 3.720 12.926 0.7603 -0.8912 0.2572 27591TIP3 OH239346 0.951 2.770 4.526 -0.5945 -0.7644 -0.2024 27591TIP3 H139347 0.911 2.788 4.440 -1.3818 -1.4783 -0.0002 27591TIP3 H239348 1.009 2.845 4.541 -1.8080 0.2778 -0.5393 27592TIP3 OH239349 6.259 9.587 4.903 0.2516 0.2652 -0.2672 27592TIP3 H139350 6.331 9.621 4.956 -0.3526 0.6900 0.3200 27592TIP3 H239351 6.274 9.493 4.898 2.4685 0.6553 -2.7113 27593TIP3 OH239352 8.374 0.237 11.521 0.2467 0.0806 0.0823 27593TIP3 H139353 8.426 0.249 11.601 -0.6911 1.6089 0.5150 27593TIP3 H239354 8.439 0.220 11.453 1.2298 0.6299 0.8407 27594TIP3 OH239355 6.807 2.256 0.922 0.4021 -0.1101 0.0728 27594TIP3 H139356 6.750 2.332 0.913 1.0344 0.3031 -0.5544 27594TIP3 H239357 6.758 2.196 0.978 -1.3311 -0.3968 -1.6128 27595TIP3 OH239358 8.120 11.441 0.997 0.1904 0.1473 -0.2060 27595TIP3 H139359 8.071 11.464 0.918 -0.5230 -1.6108 -0.3217 27595TIP3 H239360 8.061 11.384 1.046 1.3431 -0.3307 0.6805 27596TIP3 OH239361 3.920 0.351 12.170 -0.2436 0.6242 -0.3981 27596TIP3 H139362 3.901 0.261 12.196 1.0466 0.5769 0.5104 27596TIP3 H239363 3.861 0.369 12.097 -0.6096 -0.9065 -0.5020 27597TIP3 OH239364 8.581 2.736 1.814 -0.7301 -0.1072 -0.1261 27597TIP3 H139365 8.581 2.820 1.860 -1.5454 0.2130 -0.6877 27597TIP3 H239366 8.529 2.678 1.870 0.3694 -0.4252 0.5780 27598TIP3 OH239367 2.528 2.787 5.020 0.4830 0.0261 0.0599 27598TIP3 H139368 2.587 2.852 5.058 -0.8770 1.5928 -0.4194 27598TIP3 H239369 2.543 2.708 5.073 1.8634 0.8228 0.9265 27599TIP3 OH239370 4.430 10.407 9.628 -0.3678 -0.3166 0.6364 27599TIP3 H139371 4.404 10.350 9.701 -1.1806 0.3427 0.8734 27599TIP3 H239372 4.495 10.465 9.666 -1.5383 0.7138 1.1457 27600TIP3 OH239373 3.328 3.541 10.388 -0.6073 -0.2369 0.1697 27600TIP3 H139374 3.322 3.446 10.391 -3.2108 -0.1405 1.1303 27600TIP3 H239375 3.322 3.569 10.479 0.5945 0.8602 -0.0517 27601TIP3 OH239376 2.408 4.298 2.312 0.0579 -0.1119 0.3800 27601TIP3 H139377 2.419 4.393 2.304 0.3792 -0.0851 1.0232 27601TIP3 H239378 2.496 4.266 2.335 0.1285 -0.6618 -0.6017 27602TIP3 OH239379 9.789 0.640 9.037 0.7986 -0.7736 -0.2344 27602TIP3 H139380 9.713 0.694 9.059 0.4940 -1.5059 0.6248 27602TIP3 H239381 9.865 0.693 9.061 0.5246 -0.4719 -0.0301 27603TIP3 OH239382 7.284 6.607 4.142 -0.2753 -0.9134 0.7110 27603TIP3 H139383 7.272 6.527 4.194 -0.0771 -1.1366 0.4136 27603TIP3 H239384 7.373 6.600 4.108 -0.4011 -0.7577 0.3539 27604TIP3 OH239385 1.375 7.504 1.380 0.3659 -0.4153 0.3717 27604TIP3 H139386 1.305 7.566 1.359 1.1218 1.2257 2.2994 27604TIP3 H239387 1.339 7.449 1.450 0.2698 -1.0530 -0.1710 27605TIP3 OH239388 2.970 2.823 2.983 0.3608 -0.8251 -0.0165 27605TIP3 H139389 2.980 2.729 2.970 -1.1064 -0.7901 -1.7496 27605TIP3 H239390 2.942 2.857 2.897 -0.0714 1.0475 0.8030 27606TIP3 OH239391 3.829 10.689 0.808 -0.0534 0.0735 0.1017 27606TIP3 H139392 3.823 10.706 0.902 2.5293 -1.5744 0.6561 27606TIP3 H239393 3.872 10.604 0.802 -0.6663 -0.1255 -2.6015 27607TIP3 OH239394 9.575 10.870 9.204 0.3177 -0.1312 0.5224 27607TIP3 H139395 9.579 10.957 9.164 -0.8631 -1.0399 -1.7323 27607TIP3 H239396 9.484 10.859 9.232 0.6418 -0.3537 1.5424 27608TIP3 OH239397 10.973 8.247 3.649 0.3605 0.6910 0.1076 27608TIP3 H139398 10.970 8.177 3.584 -0.4448 0.6176 0.2221 27608TIP3 H239399 11.063 8.245 3.682 0.2219 -0.6018 0.4555 27609TIP3 OH239400 7.928 0.617 1.280 0.0604 0.5435 0.1562 27609TIP3 H139401 7.942 0.712 1.280 1.5054 0.3887 1.7400 27609TIP3 H239402 7.954 0.589 1.368 0.1442 -1.3842 -0.4261 27610TIP3 OH239403 9.947 0.343 1.095 0.6510 -0.1939 -0.0336 27610TIP3 H139404 9.940 0.422 1.042 -0.9515 -0.7161 -0.6567 27610TIP3 H239405 10.041 0.326 1.101 0.9330 0.7522 -1.3957 27611TIP3 OH239406 7.205 4.180 3.815 -0.1078 -0.3376 -0.0261 27611TIP3 H139407 7.131 4.144 3.766 1.4343 -1.8575 -1.3900 27611TIP3 H239408 7.282 4.152 3.765 1.3723 2.0455 0.7581 27612TIP3 OH239409 6.145 1.666 12.013 0.6710 -0.1504 -0.0765 27612TIP3 H139410 6.177 1.581 11.983 0.0690 0.2477 -1.9786 27612TIP3 H239411 6.088 1.697 11.942 1.4157 2.1349 0.2435 27613TIP3 OH239412 10.054 8.431 11.980 0.2796 0.0925 -0.0393 27613TIP3 H139413 10.044 8.526 11.982 -1.3343 -0.0584 0.8628 27613TIP3 H239414 9.972 8.399 11.942 1.0787 -0.9193 -0.9754 27614TIP3 OH239415 8.331 8.965 0.177 0.2132 -0.1282 -0.0592 27614TIP3 H139416 8.416 8.995 0.144 -0.5808 0.9366 -1.2232 27614TIP3 H239417 8.277 8.955 0.099 -0.3388 -2.2229 0.5209 27615TIP3 OH239418 8.830 3.575 2.707 0.3509 0.5794 -0.0083 27615TIP3 H139419 8.862 3.651 2.755 0.5740 0.8431 -0.5607 27615TIP3 H239420 8.746 3.604 2.671 1.1301 1.1185 -1.4997 27616TIP3 OH239421 3.752 1.583 4.848 0.4321 -0.5167 -0.0802 27616TIP3 H139422 3.704 1.529 4.911 -0.3288 0.6390 0.3620 27616TIP3 H239423 3.683 1.628 4.798 1.0491 0.3217 -0.1931 27617TIP3 OH239424 1.508 7.637 9.776 0.0408 -0.0894 0.7181 27617TIP3 H139425 1.522 7.674 9.689 -2.7665 0.9072 0.5945 27617TIP3 H239426 1.580 7.672 9.829 0.2669 1.5116 -0.5708 27618TIP3 OH239427 8.566 11.184 13.137 0.1102 0.5464 -0.5035 27618TIP3 H139428 8.642 11.220 13.092 0.9167 -1.2744 -0.6744 27618TIP3 H239429 8.599 11.155 13.222 -0.4500 0.0151 -0.4542 27619TIP3 OH239430 5.275 11.443 0.956 0.0249 1.1101 0.1933 27619TIP3 H139431 5.183 11.469 0.957 -0.1498 1.0127 -3.1490 27619TIP3 H239432 5.320 11.511 1.006 -1.5930 2.3544 0.0234 27620TIP3 OH239433 6.526 7.746 11.963 0.2859 0.1425 0.0353 27620TIP3 H139434 6.535 7.780 11.874 -2.4430 0.0242 -0.3573 27620TIP3 H239435 6.479 7.663 11.953 -2.1687 1.2218 1.6923 27621TIP3 OH239436 11.370 0.482 11.219 -0.5524 0.2425 0.7020 27621TIP3 H139437 11.398 0.572 11.207 -0.0676 -0.1717 -2.0977 27621TIP3 H239438 11.296 0.487 11.280 -1.7421 2.7917 -0.7862 27622TIP3 OH239439 10.786 11.563 1.634 -0.7278 -0.2705 0.5736 27622TIP3 H139440 10.853 11.599 1.691 -1.7193 -0.1915 1.7192 27622TIP3 H239441 10.834 11.508 1.572 0.7295 2.2055 -0.6420 27623TIP3 OH239442 2.716 0.347 2.122 0.5537 0.1790 0.2756 27623TIP3 H139443 2.627 0.311 2.118 -0.3934 2.4525 -1.1081 27623TIP3 H239444 2.773 0.271 2.112 -1.3053 -1.0568 -2.0913 27624TIP3 OH239445 11.557 9.423 2.898 0.2544 0.4204 0.6829 27624TIP3 H139446 11.573 9.426 2.804 2.2826 1.6557 1.0157 27624TIP3 H239447 11.623 9.363 2.932 -1.2228 -0.9715 1.2291 27625TIP3 OH239448 4.867 7.077 1.857 -0.4193 -0.1723 0.3401 27625TIP3 H139449 4.810 7.129 1.800 0.0211 1.1741 1.0705 27625TIP3 H239450 4.946 7.131 1.867 -0.1630 -0.7384 1.5741 27626TIP3 OH239451 11.321 2.839 5.118 0.1817 -0.5795 0.1084 27626TIP3 H139452 11.348 2.767 5.175 -0.6456 -1.6587 -0.8410 27626TIP3 H239453 11.275 2.798 5.046 0.3964 0.8424 -0.8907 27627TIP3 OH239454 9.085 4.119 8.219 -0.8015 -0.5074 -0.3787 27627TIP3 H139455 9.123 4.053 8.160 -1.6512 0.1050 -1.6580 27627TIP3 H239456 9.119 4.202 8.186 -1.3505 -0.1513 -0.0546 27628TIP3 OH239457 6.737 0.405 2.782 -0.3876 0.0587 0.2922 27628TIP3 H139458 6.793 0.329 2.764 0.3910 0.6969 -0.0279 27628TIP3 H239459 6.695 0.424 2.698 -0.1669 0.3116 0.2380 27629TIP3 OH239460 1.806 2.504 1.941 0.5406 0.1959 -0.8980 27629TIP3 H139461 1.752 2.426 1.955 1.0733 -0.7474 -3.3971 27629TIP3 H239462 1.880 2.493 2.001 -0.2816 -0.3186 0.0375 27630TIP3 OH239463 4.974 9.370 2.086 -0.2457 0.5519 0.3110 27630TIP3 H139464 4.975 9.414 2.001 1.1062 0.7761 0.4167 27630TIP3 H239465 5.001 9.280 2.066 -1.4181 0.1840 0.3142 27631TIP3 OH239466 6.793 10.870 13.218 -0.1150 -0.1254 0.4092 27631TIP3 H139467 6.817 10.935 13.284 -0.0533 -0.1761 0.4381 27631TIP3 H239468 6.765 10.794 13.269 1.2609 -0.6660 0.4080 27632TIP3 OH239469 10.544 2.445 3.363 1.1378 0.9174 0.9492 27632TIP3 H139470 10.547 2.386 3.438 -1.0925 0.3089 0.6455 27632TIP3 H239471 10.546 2.533 3.401 -0.4923 0.6267 1.8207 27633TIP3 OH239472 3.316 4.048 3.734 0.4166 0.0861 0.3153 27633TIP3 H139473 3.303 3.955 3.747 -0.3470 0.3863 1.9335 27633TIP3 H239474 3.276 4.067 3.649 -1.2391 -0.7154 0.8844 27634TIP3 OH239475 5.950 8.076 9.372 -0.2038 -0.5551 -0.4445 27634TIP3 H139476 5.964 8.072 9.277 -1.0436 -0.4163 -0.5885 27634TIP3 H239477 5.958 7.986 9.401 -1.4176 -0.8392 -0.8997 27635TIP3 OH239478 6.207 4.627 0.641 -0.3806 -0.4794 -0.0433 27635TIP3 H139479 6.225 4.721 0.640 -0.2406 -0.4393 1.7534 27635TIP3 H239480 6.281 4.589 0.690 -0.5200 -1.5080 -0.5903 27636TIP3 OH239481 4.733 3.027 0.509 -0.0684 0.6996 0.5092 27636TIP3 H139482 4.826 3.009 0.525 -0.5394 -1.9921 0.7830 27636TIP3 H239483 4.699 3.056 0.593 0.4317 1.2210 0.5321 27637TIP3 OH239484 8.583 9.160 1.719 0.1291 -0.2322 -0.3447 27637TIP3 H139485 8.573 9.065 1.712 -1.7645 -0.1914 1.1635 27637TIP3 H239486 8.514 9.188 1.779 1.4277 1.9569 0.2593 27638TIP3 OH239487 6.877 6.427 1.476 0.2729 0.8904 0.0493 27638TIP3 H139488 6.794 6.390 1.448 -0.0747 -0.2016 2.3480 27638TIP3 H239489 6.942 6.362 1.450 0.2421 1.0145 -0.3460 27639TIP3 OH239490 8.106 4.616 4.090 0.1281 0.1778 0.2149 27639TIP3 H139491 8.112 4.697 4.040 -0.9561 0.5345 0.6240 27639TIP3 H239492 8.059 4.640 4.170 0.0502 -0.7872 0.4781 27640TIP3 OH239493 9.225 3.588 0.400 -0.1950 -0.2622 0.0352 27640TIP3 H139494 9.179 3.507 0.375 0.6554 -0.6939 -0.1676 27640TIP3 H239495 9.273 3.564 0.479 -1.3728 0.5713 1.0487 27641TIP3 OH239496 8.244 5.637 2.747 -0.5048 -0.1254 0.7705 27641TIP3 H139497 8.198 5.628 2.664 0.2561 -1.1444 0.4412 27641TIP3 H239498 8.174 5.641 2.812 -1.1966 2.5973 -0.0182 27642TIP3 OH239499 11.422 2.644 0.030 -0.8421 -0.3037 -0.0879 27642TIP3 H139500 11.393 2.664 0.119 -1.5389 0.8247 -0.5457 27642TIP3 H239501 11.391 2.555 0.014 1.7861 -1.6993 1.7870 27643TIP3 OH239502 6.296 11.412 0.700 0.1386 -0.1015 -0.5318 27643TIP3 H139503 6.348 11.396 0.779 1.1215 -3.2119 -1.6511 27643TIP3 H239504 6.333 11.492 0.662 0.7597 0.5017 1.2427 27644TIP3 OH239505 10.905 2.651 1.684 0.1773 -0.5639 -0.6283 27644TIP3 H139506 10.840 2.665 1.753 -0.4075 -1.4459 -0.9754 27644TIP3 H239507 10.937 2.738 1.662 -1.5757 -0.0138 -1.0942 27645TIP3 OH239508 10.434 5.785 4.719 0.2244 0.1857 0.6021 27645TIP3 H139509 10.519 5.803 4.760 0.2673 -0.2520 0.7124 27645TIP3 H239510 10.397 5.713 4.771 1.2328 -1.9036 -1.3972 27646TIP3 OH239511 11.016 11.631 4.582 -0.2306 -0.2101 0.1790 27646TIP3 H139512 10.982 11.578 4.510 0.1091 -0.3186 0.0964 27646TIP3 H239513 11.021 11.570 4.656 -1.1620 0.0536 0.4630 27647TIP3 OH239514 6.996 1.502 1.746 0.0679 0.0271 0.6067 27647TIP3 H139515 7.016 1.468 1.834 -0.5214 1.3989 1.3051 27647TIP3 H239516 7.016 1.430 1.687 -1.6626 -1.7351 2.0525 27648TIP3 OH239517 8.373 7.303 2.835 -0.1634 0.2251 -1.1747 27648TIP3 H139518 8.447 7.273 2.783 -0.8122 -1.7258 -1.0320 27648TIP3 H239519 8.328 7.223 2.862 -3.2048 1.3634 -2.4807 27649TIP3 OH239520 8.409 6.681 1.627 0.0297 -0.0853 0.1789 27649TIP3 H139521 8.451 6.767 1.624 1.2298 -0.6950 -1.8534 27649TIP3 H239522 8.315 6.700 1.630 0.1078 1.3778 -3.0636 27650TIP3 OH239523 3.317 3.499 4.278 0.6953 -0.6304 0.3877 27650TIP3 H139524 3.348 3.584 4.307 0.6439 -1.2387 2.3351 27650TIP3 H239525 3.374 3.476 4.204 -1.1773 2.3703 -2.2560 27651TIP3 OH239526 3.256 6.061 9.682 -0.2272 0.3620 -0.7292 27651TIP3 H139527 3.288 5.977 9.714 0.9031 1.7776 2.2499 27651TIP3 H239528 3.161 6.051 9.675 -0.3170 -0.6518 1.3842 27652TIP3 OH239529 6.336 1.632 8.967 0.6024 0.0736 -0.7505 27652TIP3 H139530 6.293 1.597 8.889 0.1213 1.9172 -1.3770 27652TIP3 H239531 6.315 1.726 8.965 0.7413 0.1898 1.5084 27653TIP3 OH239532 7.625 5.200 0.944 -0.5221 0.5299 -0.7630 27653TIP3 H139533 7.708 5.234 0.912 -0.0350 -0.7494 -0.9216 27653TIP3 H239534 7.583 5.163 0.866 -0.3544 -0.5551 -0.3550 27654TIP3 OH239535 8.529 10.081 12.304 0.2453 0.2033 0.0368 27654TIP3 H139536 8.597 10.079 12.372 -0.1242 -1.4768 0.4106 27654TIP3 H239537 8.493 10.169 12.309 3.1386 1.5672 -0.9706 27655TIP3 OH239538 8.252 10.259 1.822 -0.0332 0.6409 -0.4337 27655TIP3 H139539 8.340 10.231 1.798 0.1636 0.9372 -0.0605 27655TIP3 H239540 8.244 10.348 1.787 -0.2503 0.5467 -0.6272 27656TIP3 OH239541 0.114 10.894 4.154 -0.1171 0.3349 -0.3316 27656TIP3 H139542 0.050 10.825 4.173 -0.2445 0.6695 0.4720 27656TIP3 H239543 0.193 10.846 4.129 -0.0884 -0.1230 0.5840 27657TIP3 OH239544 10.926 8.093 11.145 0.4689 0.7629 -0.2739 27657TIP3 H139545 10.984 8.090 11.069 -0.2848 -0.1996 -0.8463 27657TIP3 H239546 10.897 8.184 11.151 0.3761 0.8023 -1.2747 27658TIP3 OH239547 0.417 6.980 2.726 -0.0945 0.0034 0.2915 27658TIP3 H139548 0.355 6.969 2.797 1.7826 1.6708 2.3307 27658TIP3 H239549 0.467 6.898 2.725 -0.6487 -0.3372 0.3473 27659TIP3 OH239550 4.125 5.075 2.194 0.8230 -0.2664 0.0767 27659TIP3 H139551 4.180 5.151 2.212 0.0400 0.3294 0.0124 27659TIP3 H239552 4.184 5.000 2.202 1.3863 0.2687 1.1358 27660TIP3 OH239553 8.428 4.658 0.461 0.4444 0.5212 -0.3745 27660TIP3 H139554 8.458 4.716 0.391 2.7692 0.7424 0.6896 27660TIP3 H239555 8.356 4.609 0.423 0.0689 2.3127 -2.1291 27661TIP3 OH239556 8.639 10.164 13.506 0.4236 -0.1264 -0.0998 27661TIP3 H139557 8.677 10.162 13.418 0.5067 -0.0904 -0.0657 27661TIP3 H239558 8.715 10.174 13.564 0.2338 1.9577 -0.1384 27662TIP3 OH239559 11.066 2.609 0.728 -0.7275 0.2727 -0.3593 27662TIP3 H139560 11.157 2.607 0.757 -0.0739 -0.9258 -2.2775 27662TIP3 H239561 11.064 2.679 0.662 -1.3396 0.6392 0.0377 27663TIP3 OH239562 6.073 5.585 2.366 0.7273 0.4701 -0.2756 27663TIP3 H139563 6.120 5.620 2.441 1.2811 -0.2248 -0.2847 27663TIP3 H239564 5.980 5.598 2.387 0.9024 1.5107 -0.0890 27664TIP3 OH239565 7.650 3.398 0.115 -0.0764 0.1349 0.1473 27664TIP3 H139566 7.743 3.382 0.098 0.2069 -0.7295 2.2795 27664TIP3 H239567 7.645 3.491 0.135 0.4643 0.0261 0.8061 27665TIP3 OH239568 8.962 0.566 10.702 0.3303 -0.3284 -0.4542 27665TIP3 H139569 8.934 0.575 10.611 -1.9061 -1.2330 0.0865 27665TIP3 H239570 8.983 0.473 10.712 -1.5766 -0.6976 0.4737 27666TIP3 OH239571 9.949 1.258 4.116 -0.8465 0.5208 0.2304 27666TIP3 H139572 9.874 1.264 4.056 0.1083 -0.0686 -1.0715 27666TIP3 H239573 9.911 1.271 4.203 -2.6384 -0.7304 -0.3006 27667TIP3 OH239574 7.519 1.899 1.947 -0.1674 0.0280 0.8580 27667TIP3 H139575 7.490 1.849 2.024 -0.0089 1.7762 2.1007 27667TIP3 H239576 7.445 1.892 1.885 0.3020 -2.6640 0.4606 27668TIP3 OH239577 0.938 4.292 13.030 0.3050 0.6909 0.9901 27668TIP3 H139578 0.925 4.246 13.113 2.8578 0.0114 1.1241 27668TIP3 H239579 1.005 4.240 12.985 -0.5142 1.4379 -1.2008 27669TIP3 OH239580 4.619 3.305 12.319 -0.5476 -0.2987 -0.2877 27669TIP3 H139581 4.645 3.304 12.227 0.4309 -1.8391 -0.0189 27669TIP3 H239582 4.701 3.316 12.367 -0.7068 -2.0764 0.4697 27670TIP3 OH239583 4.283 7.766 1.594 0.0890 0.4289 0.3133 27670TIP3 H139584 4.234 7.686 1.577 -0.5093 0.8618 -0.0427 27670TIP3 H239585 4.220 7.826 1.633 0.4098 0.8900 0.1427 27671TIP3 OH239586 8.532 8.606 4.050 0.1366 -0.0774 0.5574 27671TIP3 H139587 8.521 8.697 4.022 -0.0932 -0.5079 -0.8096 27671TIP3 H239588 8.618 8.580 4.016 -1.0663 -1.2876 -1.8043 27672TIP3 OH239589 10.920 11.298 3.727 -0.2848 0.0462 -0.1890 27672TIP3 H139590 10.850 11.233 3.717 -0.9049 0.6549 0.0876 27672TIP3 H239591 10.976 11.263 3.795 -0.3594 -0.4234 -0.3681 27673TIP3 OH239592 3.628 0.590 2.303 -0.6971 -0.3913 -0.0625 27673TIP3 H139593 3.573 0.631 2.370 0.0511 -0.2055 0.4469 27673TIP3 H239594 3.701 0.650 2.291 -0.6386 -0.5944 -0.7984 27674TIP3 OH239595 8.125 6.338 3.846 -0.5455 -0.2566 0.1651 27674TIP3 H139596 8.128 6.261 3.789 -2.3618 -0.2519 0.0013 27674TIP3 H239597 8.078 6.404 3.794 0.8495 0.9351 0.3618 27675TIP3 OH239598 5.219 4.904 3.904 -0.2037 0.0894 -1.2528 27675TIP3 H139599 5.178 4.838 3.960 -1.1524 1.2414 -0.5649 27675TIP3 H239600 5.255 4.853 3.831 0.7706 -1.4141 0.1816 27676TIP3 OH239601 2.998 0.826 2.216 -0.6698 0.1001 0.0159 27676TIP3 H139602 2.921 0.870 2.178 -2.2232 -0.1609 2.6075 27676TIP3 H239603 3.055 0.809 2.141 -2.1028 2.3187 -1.7288 27677TIP3 OH239604 11.092 5.485 1.034 0.2713 0.0412 -0.4455 27677TIP3 H139605 11.121 5.404 1.076 0.1054 0.3814 0.3325 27677TIP3 H239606 11.023 5.457 0.974 -0.4290 -0.2878 0.4983 27678TIP3 OH239607 11.502 0.152 0.337 -0.6070 0.1502 -0.1864 27678TIP3 H139608 11.443 0.077 0.334 -0.0302 -0.3019 -0.4279 27678TIP3 H239609 11.525 0.161 0.430 1.6443 -1.8531 -0.4378 27679TIP3 OH239610 3.729 0.661 -0.009 -0.1549 0.0804 0.2495 27679TIP3 H139611 3.641 0.673 0.027 -0.3378 -1.0843 0.2075 27679TIP3 H239612 3.765 0.750 -0.011 -1.2766 0.5656 0.3798 27680TIP3 OH239613 6.939 2.695 13.029 0.0723 -0.1342 0.0392 27680TIP3 H139614 6.971 2.679 12.940 0.1850 0.6448 -0.0669 27680TIP3 H239615 6.851 2.655 13.030 0.2326 -0.5053 -0.2897 27681TIP3 OH239616 5.002 6.530 3.778 -0.0919 0.4946 0.2793 27681TIP3 H139617 4.912 6.505 3.799 1.0524 -1.2310 3.7911 27681TIP3 H239618 5.033 6.577 3.855 2.2432 0.4661 -0.5561 27682TIP3 OH239619 2.391 8.633 1.850 -0.8278 0.6697 0.1588 27682TIP3 H139620 2.378 8.612 1.943 0.0876 -0.1434 0.1188 27682TIP3 H239621 2.486 8.642 1.841 -0.9284 0.9335 -0.6662 27683TIP3 OH239622 9.455 2.036 0.957 0.1045 0.0348 -0.6834 27683TIP3 H139623 9.515 2.111 0.951 2.4982 -1.8116 -1.5969 27683TIP3 H239624 9.495 1.978 1.020 -0.7040 -1.3063 -1.3586 27684TIP3 OH239625 6.084 3.975 4.366 0.5709 0.5896 -0.5218 27684TIP3 H139626 6.155 3.952 4.425 0.4197 0.5061 -0.3711 27684TIP3 H239627 6.093 3.915 4.292 -0.3545 -0.5806 0.2769 27685TIP3 OH239628 6.407 5.374 3.275 -0.0080 -0.2729 -0.0334 27685TIP3 H139629 6.491 5.417 3.294 -0.4722 0.0148 1.4928 27685TIP3 H239630 6.393 5.315 3.348 -0.8306 -0.8230 -0.6167 27686TIP3 OH239631 7.583 6.070 13.128 0.3009 -0.1610 -0.4859 27686TIP3 H139632 7.575 6.136 13.060 0.4180 0.2140 -0.1354 27686TIP3 H239633 7.644 6.005 13.091 1.3543 0.6716 -0.2429 27687TIP3 OH239634 3.004 6.964 11.085 0.3184 -0.4497 0.0983 27687TIP3 H139635 3.013 6.964 11.181 1.8889 1.1280 -0.0149 27687TIP3 H239636 2.915 6.998 11.070 -0.7267 -2.5874 0.9778 27688TIP3 OH239637 6.146 2.775 4.698 0.2385 0.0483 -0.2756 27688TIP3 H139638 6.195 2.710 4.647 -1.3261 -0.0122 -1.7951 27688TIP3 H239639 6.108 2.725 4.770 -0.4742 -0.6459 -1.1087 27689TIP3 OH239640 5.018 2.056 4.050 -0.1399 -0.4871 -0.4526 27689TIP3 H139641 5.071 2.018 3.981 -0.2385 -1.5119 0.0169 27689TIP3 H239642 5.069 2.044 4.130 0.5869 1.8945 -0.4808 27690TIP3 OH239643 5.414 8.537 4.043 -0.7562 0.5755 0.1092 27690TIP3 H139644 5.322 8.515 4.055 -0.6153 -0.6786 -0.8621 27690TIP3 H239645 5.415 8.596 3.968 -0.8869 1.8876 1.1000 27691TIP3 OH239646 1.652 6.809 9.381 0.1281 -0.1537 0.0787 27691TIP3 H139647 1.659 6.755 9.460 1.0078 -0.6689 -0.3284 27691TIP3 H239648 1.693 6.892 9.404 1.7430 -0.8175 -0.2547 27692TIP3 OH239649 3.492 6.538 9.162 -0.0621 0.1244 -0.1042 27692TIP3 H139650 3.470 6.531 9.069 -1.2452 -0.1747 0.1754 27692TIP3 H239651 3.587 6.529 9.166 -0.0527 -0.3573 -1.2405 27693TIP3 OH239652 8.652 0.323 11.459 0.5967 -0.2083 -0.3366 27693TIP3 H139653 8.635 0.403 11.509 -1.4689 -1.6207 1.3967 27693TIP3 H239654 8.695 0.354 11.379 -0.3789 2.6602 0.1188 27694TIP3 OH239655 10.961 5.884 1.558 0.5906 -0.4695 -0.7515 27694TIP3 H139656 10.976 5.790 1.552 0.3394 -0.4324 -2.1795 27694TIP3 H239657 10.964 5.903 1.652 -0.0513 -2.0113 -0.4049 27695TIP3 OH239658 6.842 9.293 1.981 0.3371 0.0676 -0.1806 27695TIP3 H139659 6.849 9.331 2.068 -0.6043 -2.2762 1.0058 27695TIP3 H239660 6.750 9.308 1.956 -0.0474 -1.2978 0.3024 27696TIP3 OH239661 9.705 2.884 13.329 0.1982 -0.4881 0.8249 27696TIP3 H139662 9.636 2.873 13.395 0.3150 -2.4688 0.6874 27696TIP3 H239663 9.671 2.839 13.251 0.5785 0.7580 -0.0900 27697TIP3 OH239664 6.278 7.769 4.641 0.0839 0.4810 0.0252 27697TIP3 H139665 6.353 7.773 4.582 -0.3229 0.9212 -0.4757 27697TIP3 H239666 6.310 7.722 4.718 1.1236 1.4264 0.1865 27698TIP3 OH239667 5.261 8.836 3.998 -0.0366 -0.1370 -0.4436 27698TIP3 H139668 5.241 8.928 3.983 -0.0976 0.1361 1.1590 27698TIP3 H239669 5.276 8.829 4.092 -1.5160 -2.0426 -0.2791 27699TIP3 OH239670 1.881 7.374 0.925 -0.1499 -0.3741 -0.0673 27699TIP3 H139671 1.831 7.443 0.881 1.3693 0.6813 -0.2300 27699TIP3 H239672 1.887 7.404 1.016 0.2139 -0.4494 -0.0644 27700TIP3 OH239673 1.975 7.694 3.974 0.7841 -0.3249 0.0800 27700TIP3 H139674 1.900 7.701 3.916 -1.2377 -0.8212 2.4515 27700TIP3 H239675 2.027 7.771 3.955 -0.8752 0.6052 -0.9386 27701TIP3 OH239676 6.281 2.655 13.557 -0.0009 -0.0743 0.1987 27701TIP3 H139677 6.261 2.604 13.636 -0.5161 0.2001 0.2542 27701TIP3 H239678 6.333 2.596 13.503 0.4953 -0.2100 0.8161 27702TIP3 OH239679 0.420 6.574 4.319 -0.3112 -0.2776 -0.4070 27702TIP3 H139680 0.421 6.635 4.392 -0.0906 -0.3723 -0.3285 27702TIP3 H239681 0.512 6.548 4.309 -0.3164 -0.1427 -0.8177 27703TIP3 OH239682 5.277 1.484 4.578 0.1529 -0.8140 -0.1724 27703TIP3 H139683 5.260 1.415 4.514 0.8253 -1.1341 -0.0141 27703TIP3 H239684 5.196 1.489 4.630 0.3017 -1.8907 0.1868 27704TIP3 OH239685 4.603 1.647 1.953 0.3328 0.1237 0.0775 27704TIP3 H139686 4.646 1.732 1.953 1.3240 -0.2930 2.8471 27704TIP3 H239687 4.608 1.618 1.861 -0.0427 2.9827 -0.9369 27705TIP3 OH239688 10.806 3.618 0.486 0.2570 0.2274 0.2728 27705TIP3 H139689 10.847 3.695 0.447 0.2356 0.1806 0.1594 27705TIP3 H239690 10.721 3.612 0.443 0.5470 -0.2818 -0.2406 27706TIP3 OH239691 5.545 2.402 12.388 -0.5046 -0.0945 -0.0446 27706TIP3 H139692 5.457 2.418 12.421 0.2325 -1.3990 2.8452 27706TIP3 H239693 5.595 2.480 12.413 -0.6141 0.2900 -0.9679 27707TIP3 OH239694 4.760 5.574 12.329 0.0241 -0.1901 0.5661 27707TIP3 H139695 4.841 5.526 12.313 -1.2162 -2.2347 0.0880 27707TIP3 H239696 4.715 5.524 12.397 -0.5799 1.2482 1.2620 27708TIP3 OH239697 0.493 9.358 2.066 -0.7818 0.0466 0.4599 27708TIP3 H139698 0.425 9.426 2.067 0.3719 1.2455 0.9765 27708TIP3 H239699 0.459 9.289 2.123 -1.0049 1.2044 1.7677 27709TIP3 OH239700 7.043 2.499 0.644 -0.6120 -0.1642 -0.1857 27709TIP3 H139701 7.121 2.512 0.590 1.3310 -2.2204 1.8686 27709TIP3 H239702 7.050 2.564 0.713 0.0880 -1.2161 0.7677 27710TIP3 OH239703 3.060 3.721 1.152 0.6210 -0.2699 -0.2648 27710TIP3 H139704 3.097 3.778 1.219 1.6756 0.3505 -1.3414 27710TIP3 H239705 3.117 3.645 1.151 0.8621 -0.0853 -0.7462 27711TIP3 OH239706 5.168 1.379 0.037 -0.9528 -0.1549 -0.3461 27711TIP3 H139707 5.117 1.331 -0.028 -1.0750 -0.7003 0.1532 27711TIP3 H239708 5.178 1.319 0.110 -1.7881 0.8474 0.6276 27712TIP3 OH239709 3.247 7.372 1.292 0.4860 0.3135 -0.3835 27712TIP3 H139710 3.210 7.386 1.380 2.7394 -0.6153 0.7896 27712TIP3 H239711 3.324 7.428 1.290 0.0402 0.9108 -2.1090 27713TIP3 OH239712 3.017 10.400 2.022 -0.0364 0.2006 -0.3026 27713TIP3 H139713 3.052 10.488 2.010 0.4135 -0.0938 -1.1673 27713TIP3 H239714 2.932 10.414 2.065 -0.5730 1.1318 -1.6217 27714TIP3 OH239715 2.292 7.278 10.583 -0.1652 -0.2110 -0.2281 27714TIP3 H139716 2.343 7.358 10.584 0.1856 -0.4287 0.5390 27714TIP3 H239717 2.322 7.230 10.506 1.0552 -0.4982 0.4071 27715TIP3 OH239718 2.950 5.347 11.752 -0.1709 0.7368 -0.8600 27715TIP3 H139719 2.869 5.298 11.740 0.7274 -1.3355 0.6558 27715TIP3 H239720 2.997 5.336 11.670 0.2010 -1.5081 -0.4202 27716TIP3 OH239721 9.261 2.032 9.382 0.1360 -0.1292 0.1472 27716TIP3 H139722 9.242 2.124 9.400 -1.0989 -0.2316 -0.4957 27716TIP3 H239723 9.299 2.031 9.295 0.7840 -0.1759 0.4236 27717TIP3 OH239724 1.705 7.515 2.303 -0.1800 1.1482 -0.2497 27717TIP3 H139725 1.624 7.466 2.288 -1.1979 3.1315 -1.5779 27717TIP3 H239726 1.680 7.607 2.297 2.4016 1.8499 -2.0594 27718TIP3 OH239727 11.138 2.601 3.316 1.0366 -0.1483 -0.5429 27718TIP3 H139728 11.121 2.527 3.257 4.0618 -2.2949 1.0288 27718TIP3 H239729 11.075 2.588 3.387 0.2868 -0.0623 -1.1680 27719TIP3 OH239730 3.386 2.542 13.186 0.1914 -0.5171 -0.2575 27719TIP3 H139731 3.462 2.586 13.225 -0.2588 -0.9439 1.1544 27719TIP3 H239732 3.325 2.614 13.167 1.2564 -0.0610 -2.2588 27720TIP3 OH239733 6.964 4.807 4.084 0.1861 0.2263 -0.1546 27720TIP3 H139734 7.052 4.830 4.055 0.3779 0.7311 0.8225 27720TIP3 H239735 6.962 4.711 4.078 0.5946 0.2460 -0.7380 27721TIP3 OH239736 9.990 4.110 9.399 0.3520 -0.2157 0.2766 27721TIP3 H139737 10.023 4.021 9.393 0.9109 0.0248 -0.3869 27721TIP3 H239738 10.032 4.147 9.476 -0.1227 -0.6186 0.7334 27722TIP3 OH239739 8.714 5.455 2.784 -0.2200 0.5405 -0.1304 27722TIP3 H139740 8.749 5.494 2.864 -2.8141 1.3146 0.7375 27722TIP3 H239741 8.664 5.525 2.743 -0.2946 -0.3214 -1.5669 27723TIP3 OH239742 6.769 3.604 11.707 0.2371 0.0443 0.2346 27723TIP3 H139743 6.679 3.573 11.720 0.5066 0.0336 2.6150 27723TIP3 H239744 6.812 3.532 11.660 -0.1167 -1.6625 2.3313 27724TIP3 OH239745 7.492 9.622 11.322 0.3214 -0.7056 -0.2824 27724TIP3 H139746 7.554 9.575 11.265 0.6776 0.8425 -1.2293 27724TIP3 H239747 7.518 9.714 11.315 -0.3172 -0.3484 1.5670 27725TIP3 OH239748 8.297 10.181 0.904 0.3190 0.3029 -0.9617 27725TIP3 H139749 8.351 10.223 0.837 -1.0345 0.7976 -1.7871 27725TIP3 H239750 8.228 10.137 0.854 -0.4007 0.2115 0.0850 27726TIP3 OH239751 5.346 11.104 12.602 -0.0696 -0.1460 0.3521 27726TIP3 H139752 5.307 11.056 12.675 -0.3836 0.2207 0.4263 27726TIP3 H239753 5.297 11.186 12.597 1.6845 1.0437 1.4551 27727TIP3 OH239754 11.140 4.235 2.856 -0.3223 -0.0296 0.2050 27727TIP3 H139755 11.055 4.191 2.871 -0.1721 -0.8278 -1.1409 27727TIP3 H239756 11.121 4.302 2.791 -0.3226 1.2280 1.4615 27728TIP3 OH239757 8.254 1.039 13.201 -0.8566 -0.4747 -0.4623 27728TIP3 H139758 8.260 1.115 13.144 1.4325 -1.7235 -2.0401 27728TIP3 H239759 8.163 1.009 13.192 -1.3670 1.1609 -1.0052 27729TIP3 OH239760 7.150 11.299 3.082 -0.1563 -0.5398 -0.3780 27729TIP3 H139761 7.110 11.244 3.015 1.8126 1.1337 -3.0790 27729TIP3 H239762 7.243 11.277 3.079 0.6244 2.4523 -1.1632 27730TIP3 OH239763 2.282 11.462 4.087 0.1799 0.4412 0.2257 27730TIP3 H139764 2.194 11.465 4.126 0.0521 -0.2668 0.0197 27730TIP3 H239765 2.325 11.390 4.133 1.4776 2.2248 1.9621 27731TIP3 OH239766 6.803 3.823 9.819 -0.5300 0.0950 0.4543 27731TIP3 H139767 6.860 3.793 9.748 -0.1762 0.5475 0.5440 27731TIP3 H239768 6.787 3.744 9.871 0.4927 0.0779 0.7618 27732TIP3 OH239769 8.994 4.751 0.227 -0.2699 -0.0955 -0.1353 27732TIP3 H139770 9.018 4.694 0.153 1.7563 0.5066 -0.0001 27732TIP3 H239771 9.066 4.815 0.232 0.3971 -0.9423 3.2244 27733TIP3 OH239772 2.898 7.787 12.449 0.2641 0.1614 0.1794 27733TIP3 H139773 2.833 7.855 12.462 0.4372 -0.0074 2.3256 27733TIP3 H239774 2.982 7.831 12.462 0.3902 -0.3557 1.2216 27734TIP3 OH239775 3.385 6.708 3.757 -0.8006 -0.3253 -0.0071 27734TIP3 H139776 3.460 6.757 3.723 -0.1931 -1.2190 0.0194 27734TIP3 H239777 3.422 6.625 3.787 -1.4076 0.1325 2.2115 27735TIP3 OH239778 3.822 4.333 3.345 0.0684 0.2305 -1.1253 27735TIP3 H139779 3.805 4.386 3.423 0.8357 1.2029 -1.6040 27735TIP3 H239780 3.895 4.377 3.301 1.0881 -1.5137 -1.2707 27736TIP3 OH239781 1.791 7.351 3.880 -0.7484 -0.1869 -0.2738 27736TIP3 H139782 1.740 7.392 3.950 0.2235 0.3261 0.1645 27736TIP3 H239783 1.778 7.408 3.804 -1.7145 -0.6806 -0.4918 27737TIP3 OH239784 4.993 8.875 1.214 0.2905 0.0968 0.5204 27737TIP3 H139785 5.051 8.921 1.275 1.0392 0.2737 -0.3229 27737TIP3 H239786 5.049 8.849 1.141 -0.4963 -0.5746 0.1352 27738TIP3 OH239787 4.417 2.394 2.961 -0.8386 0.3311 -0.2120 27738TIP3 H139788 4.451 2.317 2.915 -0.2152 1.0739 -1.0185 27738TIP3 H239789 4.458 2.390 3.048 0.9529 0.9149 -0.9808 27739TIP3 OH239790 4.000 5.706 1.226 0.1338 0.1616 -0.3986 27739TIP3 H139791 4.042 5.620 1.223 0.9785 0.4057 2.1688 27739TIP3 H239792 3.907 5.687 1.211 0.6825 -0.6853 -3.5671 27740TIP3 OH239793 7.079 3.924 2.825 0.0184 -0.0552 -0.6031 27740TIP3 H139794 7.040 3.982 2.890 -0.0632 -1.7388 0.9163 27740TIP3 H239795 7.173 3.935 2.836 0.0055 -0.4530 -0.0895 27741TIP3 OH239796 4.511 8.089 1.041 0.1241 0.5978 0.3460 27741TIP3 H139797 4.443 8.097 0.974 -0.1741 -2.8866 0.0578 27741TIP3 H239798 4.464 8.093 1.124 -0.2456 -0.2116 0.1836 27742TIP3 OH239799 5.960 3.977 2.304 0.3486 0.1082 0.5797 27742TIP3 H139800 5.948 4.006 2.214 -2.7532 0.9301 1.1514 27742TIP3 H239801 6.018 4.043 2.343 0.3823 0.6495 -0.3666 27743TIP3 OH239802 3.505 5.443 4.699 0.2685 0.6029 -0.1659 27743TIP3 H139803 3.516 5.387 4.623 -0.7479 2.0131 -1.4098 27743TIP3 H239804 3.594 5.457 4.732 0.6057 -1.0133 -0.3274 27744TIP3 OH239805 3.991 5.879 3.522 0.1581 -0.0303 0.1965 27744TIP3 H139806 4.057 5.947 3.507 -0.0332 -0.3885 -2.7566 27744TIP3 H239807 3.937 5.880 3.443 -1.1775 -2.1805 1.0049 27745TIP3 OH239808 8.013 4.727 10.742 0.0104 -0.2533 -0.6809 27745TIP3 H139809 8.090 4.717 10.797 -1.8710 -1.4205 1.9647 27745TIP3 H239810 7.992 4.820 10.746 -0.8829 -0.4653 1.9580 27746TIP3 OH239811 1.696 3.555 1.168 -0.0831 -0.0152 0.0548 27746TIP3 H139812 1.708 3.616 1.095 -4.5019 -0.4026 -1.2726 27746TIP3 H239813 1.666 3.474 1.127 0.6636 -1.4598 2.1645 27747TIP3 OH239814 2.117 8.015 2.246 -0.2005 -0.3103 0.0251 27747TIP3 H139815 2.148 7.980 2.330 2.1969 -1.3055 -1.1744 27747TIP3 H239816 2.176 8.087 2.226 -1.4702 0.6846 -0.3185 27748TIP3 OH239817 10.246 7.052 12.008 0.1230 -0.1532 0.1285 27748TIP3 H139818 10.330 7.048 12.054 0.3258 -1.9646 -0.3468 27748TIP3 H239819 10.201 6.971 12.032 -0.2183 -0.6299 -2.0046 27749TIP3 OH239820 8.471 9.467 1.033 -0.0247 -0.4796 -0.2989 27749TIP3 H139821 8.539 9.403 1.058 0.2277 0.8335 2.8636 27749TIP3 H239822 8.517 9.551 1.031 -1.0912 0.1078 -0.5624 27750TIP3 OH239823 5.094 9.948 0.766 0.6990 0.0797 0.2634 27750TIP3 H139824 5.012 9.963 0.814 1.3747 -1.0229 1.8401 27750TIP3 H239825 5.107 10.028 0.716 -2.5297 -0.5302 -1.8949 27751TIP3 OH239826 6.122 5.484 2.809 -0.4838 0.2070 0.0378 27751TIP3 H139827 6.040 5.443 2.836 0.7985 -0.9731 2.4363 27751TIP3 H239828 6.149 5.538 2.883 1.7321 -0.8218 0.0834 27752TIP3 OH239829 0.628 1.046 12.829 0.5756 0.5608 -0.2167 27752TIP3 H139830 0.722 1.035 12.819 1.0219 1.3596 2.2003 27752TIP3 H239831 0.618 1.137 12.858 -1.0688 0.8501 -1.5688 27753TIP3 OH239832 7.975 4.345 8.491 0.4423 0.2710 0.4850 27753TIP3 H139833 7.970 4.350 8.586 -2.4002 1.9511 0.3839 27753TIP3 H239834 7.892 4.304 8.465 -0.0209 2.1811 -1.3002 27754TIP3 OH239835 7.989 2.853 5.149 0.4140 -0.0272 -0.2598 27754TIP3 H139836 8.052 2.782 5.163 0.4679 0.1028 0.1482 27754TIP3 H239837 8.038 2.918 5.099 1.0661 0.7167 1.2714 27755TIP3 OH239838 3.206 1.725 1.080 0.3689 -0.0181 0.0674 27755TIP3 H139839 3.277 1.781 1.110 -0.6031 2.0892 -1.2553 27755TIP3 H239840 3.162 1.696 1.160 0.8558 1.2258 0.8146 27756TIP3 OH239841 6.818 7.455 3.313 -0.1230 0.2360 0.0338 27756TIP3 H139842 6.821 7.363 3.337 -1.2414 0.0645 -0.4059 27756TIP3 H239843 6.810 7.502 3.396 -0.1917 -0.1013 0.2172 27757TIP3 OH239844 3.423 1.320 13.303 0.2075 0.0229 -0.0546 27757TIP3 H139845 3.474 1.397 13.329 -1.6663 1.0584 0.7697 27757TIP3 H239846 3.487 1.262 13.262 1.9779 1.3552 0.6633 27758TIP3 OH239847 4.399 1.947 4.509 -0.3429 0.1673 -0.7233 27758TIP3 H139848 4.342 1.877 4.540 0.1910 0.3072 0.6806 27758TIP3 H239849 4.344 1.999 4.451 -1.0507 -0.8160 -0.9535 27759TIP3 OH239850 4.816 3.465 2.388 -0.3932 0.7223 -0.2442 27759TIP3 H139851 4.758 3.467 2.313 0.4072 0.8702 -0.8745 27759TIP3 H239852 4.858 3.551 2.389 -0.1718 0.6128 0.1804 27760TIP3 OH239853 7.207 4.300 2.502 0.0434 0.5296 -0.5163 27760TIP3 H139854 7.212 4.301 2.598 0.2204 0.3183 -0.5205 27760TIP3 H239855 7.255 4.378 2.474 0.8916 0.0430 -0.4622 27761TIP3 OH239856 7.416 5.289 2.796 0.4881 0.1184 -0.1946 27761TIP3 H139857 7.349 5.262 2.859 1.5414 1.6972 1.7148 27761TIP3 H239858 7.378 5.365 2.752 0.7366 0.5642 0.3596 27762TIP3 OH239859 0.736 5.350 2.902 -0.5179 -0.2801 -0.4526 27762TIP3 H139860 0.717 5.441 2.924 -1.2495 -0.2102 -1.3014 27762TIP3 H239861 0.727 5.347 2.806 0.1595 -1.0931 -0.5001 27763TIP3 OH239862 9.819 3.675 2.869 0.6834 0.2708 0.3085 27763TIP3 H139863 9.768 3.707 2.943 -2.2266 -1.0319 -0.9687 27763TIP3 H239864 9.816 3.747 2.805 0.8922 0.3878 0.4301 27764TIP3 OH239865 4.068 6.636 13.423 -0.0505 -0.2384 -0.0967 27764TIP3 H139866 3.996 6.668 13.477 -1.3637 0.7393 -2.3029 27764TIP3 H239867 4.136 6.704 13.430 0.2338 -0.6316 1.1145 27765TIP3 OH239868 11.158 6.776 4.458 0.4167 -0.2746 0.4988 27765TIP3 H139869 11.072 6.734 4.453 -0.4633 1.2956 1.5700 27765TIP3 H239870 11.210 6.731 4.392 -0.5541 -2.7518 1.3196 27766TIP3 OH239871 6.055 7.010 1.009 -0.4836 0.0071 -0.6494 27766TIP3 H139872 6.107 7.080 0.969 -0.7096 -0.6047 -2.0737 27766TIP3 H239873 6.009 6.970 0.935 -1.9673 -0.3122 0.4089 27767TIP3 OH239874 3.577 5.194 0.178 -0.0641 -0.3301 0.1520 27767TIP3 H139875 3.543 5.162 0.095 -0.4955 -1.3358 0.6956 27767TIP3 H239876 3.545 5.284 0.184 0.8971 0.1273 -1.2570 27768TIP3 OH239877 3.915 8.582 1.291 0.1750 -0.1791 0.1224 27768TIP3 H139878 4.004 8.608 1.265 -0.5355 1.0962 -1.1365 27768TIP3 H239879 3.867 8.577 1.209 -1.4979 1.4418 0.9353 27769TIP3 OH239880 9.313 3.836 11.772 -0.3796 -0.0322 -0.1793 27769TIP3 H139881 9.334 3.915 11.822 -2.7669 1.5043 -1.4717 27769TIP3 H239882 9.346 3.853 11.684 1.7945 -1.8079 0.1983 27770TIP3 OH239883 1.292 4.361 0.850 0.0268 -0.2047 0.0341 27770TIP3 H139884 1.310 4.455 0.843 -1.0297 -0.1048 -2.1822 27770TIP3 H239885 1.346 4.332 0.923 -0.3773 2.3001 1.4324 27771TIP3 OH239886 4.589 10.200 11.635 -0.1118 -0.1776 0.5025 27771TIP3 H139887 4.671 10.232 11.673 0.8173 0.4772 -1.8861 27771TIP3 H239888 4.532 10.277 11.632 -0.8765 -0.6281 2.1476 27772TIP3 OH239889 5.319 10.157 0.192 0.9075 0.4957 0.4269 27772TIP3 H139890 5.330 10.074 0.239 -1.0015 1.6670 3.2319 27772TIP3 H239891 5.407 10.192 0.183 1.4157 0.0056 2.9234 27773TIP3 OH239892 7.404 1.129 8.496 -0.5096 0.0697 0.2524 27773TIP3 H139893 7.468 1.198 8.477 -1.3513 1.2531 1.5085 27773TIP3 H239894 7.445 1.048 8.465 -0.2187 1.2996 -2.9690 27774TIP3 OH239895 11.583 1.076 13.057 -0.1043 0.3845 0.0117 27774TIP3 H139896 11.497 1.060 13.018 0.2869 -1.4581 -0.2031 27774TIP3 H239897 11.620 0.989 13.068 2.6987 1.1792 -2.0508 27775TIP3 OH239898 10.435 10.784 11.904 0.0188 0.3082 0.1946 27775TIP3 H139899 10.514 10.836 11.889 1.3628 -0.0953 4.4675 27775TIP3 H239900 10.370 10.847 11.936 -1.2814 0.5063 -2.5422 27776TIP3 OH239901 9.853 9.505 3.503 0.0681 0.5587 -0.1801 27776TIP3 H139902 9.876 9.597 3.491 0.0889 0.8380 1.7397 27776TIP3 H239903 9.811 9.502 3.589 0.0593 -1.2320 -0.2137 27777TIP3 OH239904 1.025 5.622 9.830 -0.3022 -0.5518 -0.3055 27777TIP3 H139905 1.016 5.585 9.742 1.4861 -0.3454 -0.6086 27777TIP3 H239906 1.012 5.548 9.889 -1.5224 -0.6916 -0.7167 27778TIP3 OH239907 8.822 1.429 1.492 -0.3021 -0.1973 0.2295 27778TIP3 H139908 8.841 1.402 1.402 0.1545 -0.5443 0.4257 27778TIP3 H239909 8.874 1.508 1.505 1.1560 -1.2267 0.8130 27779TIP3 OH239910 3.618 5.775 2.062 0.6400 0.3290 0.0368 27779TIP3 H139911 3.689 5.734 2.013 0.2352 2.1207 -2.1876 27779TIP3 H239912 3.539 5.730 2.032 0.6087 -0.5002 1.2526 27780TIP3 OH239913 1.201 3.421 2.495 0.4765 -0.0037 0.3983 27780TIP3 H139914 1.290 3.403 2.524 0.7198 -3.0144 -1.7731 27780TIP3 H239915 1.203 3.512 2.467 3.4794 -0.4942 -1.3743 27781TIP3 OH239916 9.892 4.703 11.771 0.1408 0.0418 -0.5833 27781TIP3 H139917 9.927 4.705 11.683 -1.6403 -0.0575 -1.3432 27781TIP3 H239918 9.849 4.617 11.778 -0.8152 0.5447 -0.0873 27782TIP3 OH239919 7.271 9.296 0.176 0.3725 -0.8287 -0.4243 27782TIP3 H139920 7.305 9.341 0.099 -0.5849 -0.8284 -0.8687 27782TIP3 H239921 7.309 9.342 0.251 -2.2041 2.2187 -0.7551 27783TIP3 OH239922 6.042 5.115 3.135 -0.3677 0.1028 0.1790 27783TIP3 H139923 5.960 5.160 3.113 -0.8380 -0.5668 0.5123 27783TIP3 H239924 6.032 5.094 3.228 0.5615 0.7903 0.4417 27784TIP3 OH239925 1.525 4.508 2.234 0.3937 -0.0459 -0.2034 27784TIP3 H139926 1.576 4.480 2.159 0.8381 0.1497 0.0199 27784TIP3 H239927 1.489 4.427 2.271 0.7974 -0.2160 -0.1834 27785TIP3 OH239928 3.772 0.831 3.393 -0.4483 -0.0518 0.4298 27785TIP3 H139929 3.702 0.852 3.455 -0.9158 -0.0062 -0.1076 27785TIP3 H239930 3.821 0.761 3.436 -0.2489 0.5494 1.2261 27786TIP3 OH239931 4.397 4.279 3.736 0.2766 0.3648 0.0262 27786TIP3 H139932 4.347 4.291 3.655 -1.2693 -0.1518 0.8460 27786TIP3 H239933 4.340 4.224 3.790 2.0363 -0.7983 0.7922 27787TIP3 OH239934 3.262 5.444 0.628 0.0136 0.0470 -0.3732 27787TIP3 H139935 3.202 5.456 0.555 -2.6372 1.3714 1.8221 27787TIP3 H239936 3.289 5.533 0.651 0.7479 -0.3388 0.2856 27788TIP3 OH239937 7.434 10.012 12.682 0.0127 0.3400 -0.1646 27788TIP3 H139938 7.387 9.941 12.725 -0.7382 0.6923 -0.3776 27788TIP3 H239939 7.523 9.979 12.670 -0.3545 -0.5915 -0.3549 27789TIP3 OH239940 4.886 3.607 3.595 -0.0123 -0.1469 -0.0918 27789TIP3 H139941 4.971 3.639 3.564 0.1148 -0.0535 0.3447 27789TIP3 H239942 4.842 3.576 3.516 1.0142 -1.5994 -0.1181 27790TIP3 OH239943 10.767 1.010 2.839 0.3805 0.1138 -0.8126 27790TIP3 H139944 10.673 1.015 2.858 0.4643 3.4120 -0.6008 27790TIP3 H239945 10.796 0.929 2.881 -2.2160 -0.6239 -0.2590 27791TIP3 OH239946 9.404 5.643 3.550 0.1339 0.1142 0.4942 27791TIP3 H139947 9.386 5.549 3.545 0.5625 0.0179 0.7272 27791TIP3 H239948 9.317 5.683 3.556 -0.1219 -0.1761 -0.8664 27792TIP3 OH239949 5.825 1.283 1.527 -0.0905 0.0511 -0.0739 27792TIP3 H139950 5.875 1.280 1.608 -1.2170 -1.6402 0.6171 27792TIP3 H239951 5.793 1.193 1.515 -0.9883 0.5439 -1.7254 27793TIP3 OH239952 5.556 2.358 0.670 0.1590 0.3560 -0.3708 27793TIP3 H139953 5.505 2.424 0.717 0.4714 0.1719 0.2295 27793TIP3 H239954 5.530 2.275 0.710 0.4270 0.1973 -0.5241 27794TIP3 OH239955 4.745 0.006 12.196 0.3198 -0.0199 -0.5211 27794TIP3 H139956 4.788 0.083 12.158 0.9970 -0.1955 -0.1263 27794TIP3 H239957 4.682 -0.020 12.129 0.0667 0.8837 -0.6577 27795TIP3 OH239958 9.167 0.616 0.961 0.4766 0.1699 0.3772 27795TIP3 H139959 9.231 0.640 1.027 0.3693 -2.3394 1.4866 27795TIP3 H239960 9.213 0.628 0.878 1.1943 1.6805 0.9528 27796TIP3 OH239961 7.907 10.369 2.102 0.0640 0.0300 -0.3318 27796TIP3 H139962 7.862 10.357 2.018 2.7983 -3.6627 -1.5210 27796TIP3 H239963 7.993 10.401 2.079 0.0198 1.5305 1.3870 27797TIP3 OH239964 0.378 1.787 2.999 0.1460 0.0637 0.2800 27797TIP3 H139965 0.384 1.854 3.067 0.3361 0.5582 -0.2147 27797TIP3 H239966 0.303 1.734 3.025 0.8360 -0.3913 1.4274 27798TIP3 OH239967 0.590 8.261 4.751 -0.4135 -0.4363 0.2648 27798TIP3 H139968 0.609 8.327 4.684 0.7709 -0.4460 0.5629 27798TIP3 H239969 0.594 8.309 4.834 -1.4617 -0.5093 0.3740 27799TIP3 OH239970 10.978 4.306 1.457 0.0743 1.0428 -0.0571 27799TIP3 H139971 10.954 4.275 1.544 3.0918 1.7378 1.1414 27799TIP3 H239972 10.909 4.271 1.399 -0.7212 -1.4996 2.2304 27800TIP3 OH239973 4.263 10.980 4.201 0.0086 0.5728 -0.1800 27800TIP3 H139974 4.345 10.941 4.170 -0.2602 1.2047 -1.7907 27800TIP3 H239975 4.267 11.070 4.169 -2.2365 0.0561 -2.1909 27801TIP3 OH239976 6.539 5.959 2.606 -0.1577 0.3381 -0.1554 27801TIP3 H139977 6.571 5.873 2.579 -0.7757 0.1527 -0.3083 27801TIP3 H239978 6.467 5.978 2.546 -0.4217 0.6914 0.2671 27802TIP3 OH239979 8.053 10.703 13.500 0.5163 0.3644 -0.0411 27802TIP3 H139980 8.078 10.710 13.592 0.1236 -0.2575 0.1177 27802TIP3 H239981 8.128 10.738 13.451 1.8728 -1.7937 0.3976 27803TIP3 OH239982 2.177 10.193 1.308 0.0347 0.0785 -0.0811 27803TIP3 H139983 2.196 10.157 1.221 -1.9715 -0.0949 -0.4959 27803TIP3 H239984 2.112 10.134 1.345 -1.8268 2.1088 0.0540 27804TIP3 OH239985 6.852 8.896 9.718 -0.0889 0.4623 0.4364 27804TIP3 H139986 6.766 8.855 9.705 -1.4015 2.4137 2.2199 27804TIP3 H239987 6.900 8.834 9.772 0.0099 -1.0488 -1.2977 27805TIP3 OH239988 5.024 10.483 10.162 0.0022 0.3661 0.0574 27805TIP3 H139989 4.957 10.471 10.095 -1.5285 3.5259 0.8020 27805TIP3 H239990 5.083 10.409 10.151 -2.1456 -1.1516 -2.3878 27806TIP3 OH239991 4.314 4.039 1.125 0.0240 -0.2852 0.1508 27806TIP3 H139992 4.235 4.055 1.074 1.6874 -1.8967 -3.2208 27806TIP3 H239993 4.336 3.948 1.108 3.5121 0.5213 -0.4863 27807TIP3 OH239994 7.520 2.646 12.018 -0.6399 -0.1692 0.1715 27807TIP3 H139995 7.515 2.705 11.943 -0.4802 1.2405 1.2368 27807TIP3 H239996 7.590 2.682 12.073 -1.7251 -0.2829 1.7043 27808TIP3 OH239997 5.393 8.628 1.997 0.3839 0.1973 0.4098 27808TIP3 H139998 5.317 8.687 1.993 -0.2005 -0.5986 -0.7986 27808TIP3 H239999 5.365 8.558 2.056 0.2154 -0.0319 0.0616 27809TIP3 OH240000 1.153 2.431 4.615 -0.2740 -0.3870 0.3872 27809TIP3 H140001 1.135 2.514 4.659 -1.5135 -0.9202 0.9073 27809TIP3 H240002 1.135 2.449 4.522 0.8522 0.3046 0.2841 27810TIP3 OH240003 9.701 6.807 3.874 -0.0314 0.1629 0.4860 27810TIP3 H140004 9.672 6.726 3.916 0.1358 0.5965 1.4429 27810TIP3 H240005 9.754 6.777 3.799 -1.0697 -0.6139 0.0290 27811TIP3 OH240006 5.348 7.783 5.119 -0.4977 -0.1939 -0.4254 27811TIP3 H140007 5.267 7.737 5.140 -0.5808 0.6995 1.3909 27811TIP3 H240008 5.320 7.858 5.066 -0.9286 0.3787 0.6006 27812TIP3 OH240009 8.572 3.897 12.728 0.3305 0.7034 0.4030 27812TIP3 H140010 8.654 3.945 12.742 1.8775 -1.4423 -0.7974 27812TIP3 H240011 8.569 3.833 12.798 1.5438 -1.5375 -1.4760 27813TIP3 OH240012 2.960 6.748 1.865 -0.7049 0.0484 0.2371 27813TIP3 H140013 2.911 6.738 1.784 -0.8975 1.2567 0.1807 27813TIP3 H240014 2.900 6.794 1.924 -0.3627 -0.2936 0.8636 27814TIP3 OH240015 5.747 4.029 10.068 -0.1747 0.1618 0.0421 27814TIP3 H140016 5.812 4.043 10.138 0.6698 0.3868 -0.7674 27814TIP3 H240017 5.754 4.107 10.014 -0.1881 -0.4033 -0.7848 27815TIP3 OH240018 11.050 3.984 3.924 -0.5797 0.0838 0.0326 27815TIP3 H140019 11.005 3.910 3.884 0.0415 -0.7172 0.7817 27815TIP3 H240020 10.987 4.018 3.988 -0.8389 0.1708 -0.2648 27816TIP3 OH240021 2.713 2.228 10.033 -0.1097 0.3890 -0.7075 27816TIP3 H140022 2.655 2.304 10.031 -0.8780 -0.0628 1.5877 27816TIP3 H240023 2.659 2.156 10.066 1.6026 -0.1068 1.3094 27817TIP3 OH240024 5.714 0.532 3.476 0.2168 -0.1584 0.0123 27817TIP3 H140025 5.750 0.443 3.472 0.4473 -0.0415 -0.5835 27817TIP3 H240026 5.631 0.527 3.429 0.5538 0.0890 -0.6232 27818TIP3 OH240027 5.700 2.942 1.976 0.1495 0.2210 0.8508 27818TIP3 H140028 5.643 2.991 1.918 0.0462 -0.2586 0.5442 27818TIP3 H240029 5.762 2.898 1.918 -1.5186 -2.3361 0.8484 27819TIP3 OH240030 1.555 10.311 2.852 -0.1707 -0.4091 -0.0312 27819TIP3 H140031 1.553 10.376 2.922 -0.2103 1.5049 -1.6897 27819TIP3 H240032 1.464 10.284 2.841 -0.7695 1.8020 -1.4213 27820TIP3 OH240033 7.085 9.226 11.227 -0.0365 0.2744 0.1253 27820TIP3 H140034 7.055 9.172 11.153 -1.5445 0.5371 0.4993 27820TIP3 H240035 7.049 9.182 11.304 1.1932 0.2203 0.6869 27821TIP3 OH240036 7.520 3.636 3.183 -0.0628 -0.3291 0.5471 27821TIP3 H140037 7.440 3.587 3.204 0.0699 -0.4546 0.7677 27821TIP3 H240038 7.516 3.651 3.089 -0.8530 0.5554 0.7006 27822TIP3 OH240039 11.141 2.429 9.604 -0.0488 -0.5398 0.5517 27822TIP3 H140040 11.125 2.462 9.516 0.2576 -0.8585 0.3723 27822TIP3 H240041 11.231 2.394 9.601 1.3993 2.6602 1.9371 27823TIP3 OH240042 3.889 9.850 12.745 -0.0927 0.2004 -0.3497 27823TIP3 H140043 3.936 9.769 12.727 -1.1743 -0.4374 -0.3800 27823TIP3 H240044 3.836 9.830 12.822 0.6531 1.3189 0.4876 27824TIP3 OH240045 6.861 1.714 4.269 -0.2533 -0.1380 0.1160 27824TIP3 H140046 6.847 1.728 4.363 -1.0823 2.2742 -0.2991 27824TIP3 H240047 6.956 1.710 4.259 -0.1582 -0.5265 1.0472 27825TIP3 OH240048 2.237 5.665 1.820 -0.2391 0.0122 0.0317 27825TIP3 H140049 2.254 5.755 1.847 -2.3009 0.7251 -0.8744 27825TIP3 H240050 2.169 5.672 1.753 -0.1135 -2.1883 -0.4046 27826TIP3 OH240051 4.685 6.868 2.890 -0.0535 -0.1957 0.8586 27826TIP3 H140052 4.674 6.920 2.811 1.2460 -1.3785 -0.1558 27826TIP3 H240053 4.761 6.907 2.934 -0.2400 -0.0761 1.0765 27827TIP3 OH240054 6.928 0.034 0.251 0.5678 -0.0994 -0.7163 27827TIP3 H140055 7.009 0.005 0.208 1.9280 3.0778 -0.5130 27827TIP3 H240056 6.877 0.074 0.181 -0.1850 -0.7569 -0.5553 27828TIP3 OH240057 10.068 3.498 3.234 0.0893 0.3960 0.1084 27828TIP3 H140058 10.075 3.519 3.141 0.3532 0.6357 0.1785 27828TIP3 H240059 9.982 3.458 3.244 0.6612 -1.0447 -0.5057 27829TIP3 OH240060 8.953 7.216 12.473 -0.4664 0.5981 -0.4414 27829TIP3 H140061 9.015 7.285 12.496 0.7717 -0.1924 -1.2796 27829TIP3 H240062 8.914 7.190 12.556 -0.3557 1.7327 -0.0149 27830TIP3 OH240063 11.569 1.844 4.095 -0.2889 0.3258 0.2417 27830TIP3 H140064 11.585 1.899 4.019 1.5616 0.3959 0.6457 27830TIP3 H240065 11.484 1.803 4.078 1.1467 -1.6538 -3.0659 27831TIP3 OH240066 3.748 10.121 0.588 -0.1525 -0.1159 0.2891 27831TIP3 H140067 3.759 10.030 0.616 1.1391 0.8182 3.2723 27831TIP3 H240068 3.820 10.136 0.527 -1.7263 -1.6283 -2.1045 27832TIP3 OH240069 9.070 6.125 8.342 -0.1070 0.0444 -0.2876 27832TIP3 H140070 9.157 6.129 8.303 -0.3998 -1.9180 -1.2680 27832TIP3 H240071 9.025 6.056 8.294 -2.0986 0.7577 0.4452 27833TIP3 OH240072 11.294 0.694 2.103 -0.2362 -0.1612 -0.1950 27833TIP3 H140073 11.304 0.628 2.035 -0.7965 0.8417 -1.2927 27833TIP3 H240074 11.314 0.648 2.184 0.0851 -1.4865 -0.9912 27834TIP3 OH240075 10.517 1.184 2.980 0.5792 0.3293 0.7178 27834TIP3 H140076 10.503 1.144 2.894 0.5747 0.7967 0.5009 27834TIP3 H240077 10.507 1.111 3.042 -0.7889 0.2538 0.4309 27835TIP3 OH240078 11.661 3.025 0.931 0.1793 0.2080 -0.1934 27835TIP3 H140079 11.617 2.995 1.010 0.8098 0.6589 0.3324 27835TIP3 H240080 11.593 3.072 0.882 -0.5281 -1.1157 -0.5150 27836TIP3 OH240081 9.142 9.567 4.049 0.0073 0.0813 -0.2773 27836TIP3 H140082 9.111 9.541 3.962 1.7905 -0.3148 -0.8443 27836TIP3 H240083 9.170 9.485 4.089 -2.4576 -0.0146 1.4460 27837TIP3 OH240084 8.034 0.519 3.273 -0.0976 0.1809 -0.0497 27837TIP3 H140085 8.063 0.430 3.257 -1.2277 -0.0746 -0.7821 27837TIP3 H240086 8.084 0.572 3.212 -0.2565 -0.0928 -0.4161 27838TIP3 OH240087 5.157 2.103 1.250 0.5423 0.0614 0.3872 27838TIP3 H140088 5.104 2.120 1.172 0.1702 -0.3624 0.5479 27838TIP3 H240089 5.227 2.045 1.220 -0.1456 -0.8698 0.5695 27839TIP3 OH240090 8.022 7.031 2.352 0.2335 0.1414 0.6170 27839TIP3 H140091 8.019 7.034 2.448 0.3360 2.1872 0.5815 27839TIP3 H240092 8.092 7.091 2.328 0.9474 -1.1694 -0.7319 27840TIP3 OH240093 0.678 2.791 2.450 0.1969 0.5032 -0.3555 27840TIP3 H140094 0.737 2.834 2.388 0.7066 -0.2718 -0.4164 27840TIP3 H240095 0.708 2.820 2.536 1.6072 -0.9940 -0.2959 27841TIP3 OH240096 5.456 0.572 11.246 0.3303 -0.1159 -1.0745 27841TIP3 H140097 5.450 0.530 11.160 1.6340 -3.5774 0.3570 27841TIP3 H240098 5.532 0.629 11.239 1.4105 -1.5706 -1.8345 27842TIP3 OH240099 1.807 10.644 12.556 -0.4826 0.2722 0.4574 27842TIP3 H140100 1.758 10.612 12.632 -1.8579 1.4161 0.1004 27842TIP3 H240101 1.838 10.731 12.582 0.4960 -0.0209 0.3002 27843TIP3 OH240102 8.318 4.257 0.888 -0.5956 0.1314 -0.6257 27843TIP3 H140103 8.344 4.204 0.812 0.1756 0.8249 -0.8666 27843TIP3 H240104 8.226 4.277 0.873 -1.4775 -2.6911 0.4206 27844TIP3 OH240105 6.030 5.669 4.948 -0.1026 -0.0158 -0.0783 27844TIP3 H140106 5.944 5.711 4.940 -0.8533 -1.0671 1.7484 27844TIP3 H240107 6.010 5.576 4.957 1.2573 -0.3056 0.1326 27845TIP3 OH240108 7.323 9.039 2.388 -0.0138 0.0063 0.1827 27845TIP3 H140109 7.343 9.125 2.353 -0.8330 0.1561 0.0489 27845TIP3 H240110 7.338 9.046 2.482 -1.8543 0.8670 0.4585 27846TIP3 OH240111 0.253 8.140 10.405 -0.1786 -0.3436 0.0463 27846TIP3 H140112 0.318 8.209 10.415 0.3220 -0.6573 -0.8946 27846TIP3 H240113 0.184 8.179 10.352 -0.3918 -0.2595 0.3781 27847TIP3 OH240114 6.322 11.339 11.458 0.3822 0.1952 0.4606 27847TIP3 H140115 6.405 11.292 11.469 1.5365 2.0323 -0.0008 27847TIP3 H240116 6.264 11.299 11.523 2.6727 1.1487 3.3548 27848TIP3 OH240117 7.148 4.517 5.126 0.3734 -0.2739 0.0483 27848TIP3 H140118 7.057 4.521 5.156 0.9576 -0.0002 1.9262 27848TIP3 H240119 7.198 4.500 5.206 2.1163 1.2135 -0.6697 27849TIP3 OH240120 1.466 6.351 12.905 -0.4028 -0.2540 0.1953 27849TIP3 H140121 1.415 6.357 12.986 0.5040 -0.1929 0.7803 27849TIP3 H240122 1.554 6.325 12.934 -0.5496 -2.2014 -0.9489 27850TIP3 OH240123 8.607 6.345 3.046 0.0790 -0.6556 0.1352 27850TIP3 H140124 8.621 6.291 3.124 0.1279 1.3583 1.6208 27850TIP3 H240125 8.516 6.329 3.022 -0.5507 0.0800 1.8148 27851TIP3 OH240126 10.222 10.662 1.339 -0.0730 -0.3599 0.6949 27851TIP3 H140127 10.163 10.656 1.264 0.6004 1.7541 -0.0998 27851TIP3 H240128 10.185 10.733 1.393 1.0481 0.1659 0.8064 27852TIP3 OH240129 4.524 8.187 1.653 0.3325 0.1565 -0.1807 27852TIP3 H140130 4.452 8.128 1.679 0.5364 -0.4356 -0.9077 27852TIP3 H240131 4.490 8.275 1.669 0.2950 -0.1507 1.6465 27853TIP3 OH240132 3.697 9.478 9.979 -0.0841 -0.0663 -0.1064 27853TIP3 H140133 3.668 9.542 10.044 -0.7517 0.6000 -1.0203 27853TIP3 H240134 3.757 9.421 10.026 -0.7127 0.2619 1.1380 27854TIP3 OH240135 2.284 3.606 2.245 -0.3893 -0.3112 0.3164 27854TIP3 H140136 2.371 3.600 2.284 -0.0074 0.7169 -0.3200 27854TIP3 H240137 2.283 3.537 2.178 -0.9631 -1.9157 1.9144 27855TIP3 OH240138 8.111 7.768 13.287 -0.3347 -0.6312 0.3852 27855TIP3 H140139 8.053 7.769 13.211 0.4143 1.4728 -0.2415 27855TIP3 H240140 8.172 7.696 13.269 0.0888 0.0709 -1.2619 27856TIP3 OH240141 9.335 10.643 0.880 0.7084 -0.3293 0.1003 27856TIP3 H140142 9.267 10.672 0.941 1.9905 -1.0792 1.9611 27856TIP3 H240143 9.308 10.555 0.854 0.5826 -0.3298 0.2307 27857TIP3 OH240144 7.812 9.209 10.271 -0.3584 0.2609 -0.4115 27857TIP3 H140145 7.851 9.288 10.310 -1.1990 0.1267 0.7714 27857TIP3 H240146 7.863 9.137 10.308 -0.9553 0.1515 0.2341 27858TIP3 OH240147 11.540 1.487 2.373 -0.8111 0.0878 0.2104 27858TIP3 H140148 11.553 1.392 2.367 -2.2428 -0.1403 0.3264 27858TIP3 H240149 11.501 1.511 2.289 -1.0986 0.4534 0.4466 27859TIP3 OH240150 11.367 4.033 2.917 0.4618 0.6931 0.3701 27859TIP3 H140151 11.326 3.973 2.855 -1.8386 0.4802 1.9737 27859TIP3 H240152 11.328 4.118 2.898 0.2369 0.7541 1.0943 27860TIP3 OH240153 9.443 6.950 3.478 -0.5468 -0.6913 0.3148 27860TIP3 H140154 9.351 6.928 3.492 -1.5137 1.4143 -1.9355 27860TIP3 H240155 9.475 6.975 3.565 -2.8292 0.8948 0.7910 27861TIP3 OH240156 0.498 7.078 11.471 0.5849 -0.1405 0.5953 27861TIP3 H140157 0.406 7.098 11.491 -0.1841 -0.8251 -1.9001 27861TIP3 H240158 0.545 7.098 11.552 -1.6935 0.6439 1.8138 27862TIP3 OH240159 7.391 0.410 2.101 0.5064 -0.2640 0.0047 27862TIP3 H140160 7.369 0.457 2.181 -1.3154 -2.1009 0.6792 27862TIP3 H240161 7.411 0.321 2.129 -2.2192 -1.5542 -1.6176 27863TIP3 OH240162 6.511 0.108 0.799 0.1429 -0.2311 0.3275 27863TIP3 H140163 6.531 0.026 0.756 0.0869 -0.6474 1.0777 27863TIP3 H240164 6.416 0.117 0.792 0.1844 -0.0643 -0.0397 27864TIP3 OH240165 5.667 4.988 0.984 0.0009 0.0305 0.6885 27864TIP3 H140166 5.647 4.950 1.069 -1.6041 -0.1993 0.2338 27864TIP3 H240167 5.706 4.916 0.934 -0.1873 -0.1655 0.8246 27865TIP3 OH240168 5.354 5.421 12.847 0.0491 0.2840 0.4257 27865TIP3 H140169 5.316 5.384 12.926 0.4536 -1.4344 -0.1391 27865TIP3 H240170 5.278 5.447 12.794 -0.2996 -0.7103 0.4084 27866TIP3 OH240171 2.217 2.936 1.673 -0.5687 -0.2893 0.3953 27866TIP3 H140172 2.282 2.876 1.711 -1.1678 -0.7124 0.7779 27866TIP3 H240173 2.167 2.967 1.749 -0.1720 0.8225 0.2189 27867TIP3 OH240174 9.462 3.654 12.954 0.3715 0.3096 0.3211 27867TIP3 H140175 9.512 3.576 12.929 0.1661 -0.1321 1.2276 27867TIP3 H240176 9.453 3.647 13.050 -2.3902 -0.2476 0.1153 27868TIP3 OH240177 7.033 5.786 0.633 0.2001 -0.4058 0.3260 27868TIP3 H140178 6.993 5.785 0.720 -1.7815 -0.4735 -0.5443 27868TIP3 H240179 7.004 5.869 0.595 -0.5084 -1.2068 -0.9432 27869TIP3 OH240180 2.885 0.696 0.279 0.4897 0.1818 0.3286 27869TIP3 H140181 2.875 0.780 0.323 0.9949 1.0036 -1.0651 27869TIP3 H240182 2.809 0.690 0.221 1.0607 0.2364 -0.4396 27870TIP3 OH240183 5.732 3.855 3.645 -0.1683 -0.3574 -0.4465 27870TIP3 H140184 5.805 3.907 3.678 -0.1674 -0.3310 -0.4895 27870TIP3 H240185 5.737 3.773 3.694 -1.0685 0.2387 0.6925 27871TIP3 OH240186 6.190 0.877 9.721 -0.4930 0.0136 -0.0240 27871TIP3 H140187 6.095 0.885 9.717 -0.4458 1.7340 1.4206 27871TIP3 H240188 6.209 0.794 9.677 -2.7910 -1.2313 1.1983 27872TIP3 OH240189 5.589 0.150 11.573 0.9886 -0.0724 -0.3823 27872TIP3 H140190 5.541 0.150 11.490 0.1176 -0.2441 0.1179 27872TIP3 H240191 5.632 0.236 11.575 -0.9134 0.9221 0.0801 27873TIP3 OH240192 7.410 9.607 1.091 0.5171 -0.0240 0.5212 27873TIP3 H140193 7.318 9.604 1.065 0.9384 0.5427 -1.1970 27873TIP3 H240194 7.408 9.620 1.185 -1.1935 1.5685 0.3190 27874TIP3 OH240195 7.891 0.074 2.003 -0.0470 0.4695 0.6309 27874TIP3 H140196 7.985 0.080 2.019 0.8363 -0.5519 -3.0706 27874TIP3 H240197 7.875 -0.020 1.992 -1.3576 0.6882 0.5850 27875TIP3 OH240198 7.375 2.231 10.172 -0.0007 -0.2390 0.7901 27875TIP3 H140199 7.280 2.238 10.168 0.1144 1.0784 -0.1646 27875TIP3 H240200 7.399 2.263 10.259 -0.3810 -0.0738 0.8327 27876TIP3 OH240201 1.701 4.194 2.441 0.4482 -0.4749 -0.1270 27876TIP3 H140202 1.764 4.188 2.369 -0.6209 -0.4904 -1.0887 27876TIP3 H240203 1.617 4.207 2.398 -0.0086 1.2119 1.1806 27877TIP3 OH240204 7.558 1.882 2.379 0.4981 -0.1759 -0.3245 27877TIP3 H140205 7.568 1.977 2.375 1.3982 -0.2311 0.3399 27877TIP3 H240206 7.473 1.869 2.421 0.2005 0.3328 -0.7535 27878TIP3 OH240207 0.301 5.840 13.007 0.0488 -0.0348 0.0153 27878TIP3 H140208 0.392 5.870 13.003 0.5491 -1.5682 -1.8415 27878TIP3 H240209 0.250 5.914 12.974 0.5459 0.9518 1.3754 27879TIP3 OH240210 7.121 3.663 3.986 -0.2970 0.1670 -0.6357 27879TIP3 H140211 7.083 3.734 4.038 0.1056 -1.7038 2.4402 27879TIP3 H240212 7.087 3.583 4.026 1.1686 -1.4657 -2.4312 27880TIP3 OH240213 4.092 1.497 1.398 0.1643 -0.1860 0.4971 27880TIP3 H140214 4.127 1.410 1.415 1.2358 -0.1490 -1.2743 27880TIP3 H240215 4.158 1.557 1.433 0.7571 -0.1166 -0.6864 27881TIP3 OH240216 0.394 5.527 13.441 0.7970 0.2497 0.3733 27881TIP3 H140217 0.344 5.600 13.475 0.0857 -0.2484 0.4222 27881TIP3 H240218 0.328 5.469 13.402 1.3780 -0.2151 0.0644 27882TIP3 OH240219 5.332 3.489 11.567 0.1164 0.2827 -0.2098 27882TIP3 H140220 5.303 3.478 11.657 1.9599 1.6651 0.6184 27882TIP3 H240221 5.280 3.562 11.533 0.0397 0.3325 0.0166 27883TIP3 OH240222 8.091 4.085 1.825 -0.6777 -0.1711 0.3995 27883TIP3 H140223 7.997 4.104 1.830 -0.8436 -0.6713 -0.5413 27883TIP3 H240224 8.094 3.991 1.808 -0.0728 0.2061 -1.7996 27884TIP3 OH240225 8.131 7.474 11.123 -0.1853 0.1685 -0.6238 27884TIP3 H140226 8.045 7.492 11.086 0.1589 1.1193 -0.9919 27884TIP3 H240227 8.115 7.410 11.192 -1.1913 0.4137 -0.6217 27885TIP3 OH240228 8.697 6.547 2.197 -0.2477 -0.1180 0.3172 27885TIP3 H140229 8.608 6.583 2.207 -0.9838 -1.5973 -0.6677 27885TIP3 H240230 8.690 6.483 2.126 1.9394 0.7643 -0.8008 27886TIP3 OH240231 0.297 0.524 4.266 0.3905 0.1651 -0.0123 27886TIP3 H140232 0.392 0.534 4.258 0.4948 -1.4465 -1.2929 27886TIP3 H240233 0.285 0.471 4.344 0.5909 -0.2627 -0.2726 27887TIP3 OH240234 3.077 10.695 0.934 -0.0977 -0.1801 -0.6964 27887TIP3 H140235 3.106 10.719 1.022 -2.0511 -1.3808 0.3406 27887TIP3 H240236 2.984 10.718 0.932 -0.1776 -0.5183 -2.3257 27888TIP3 OH240237 7.867 6.051 2.546 0.2480 -0.4115 -0.4249 27888TIP3 H140238 7.833 6.136 2.573 0.4806 -0.5993 0.5141 27888TIP3 H240239 7.887 6.061 2.453 0.8493 0.7530 -0.1915 27889TIP3 OH240240 5.432 3.394 4.291 -0.6403 -0.1054 -0.6464 27889TIP3 H140241 5.498 3.356 4.349 -1.2468 -1.0250 -0.5454 27889TIP3 H240242 5.477 3.466 4.247 -0.2253 0.8087 1.1482 27890TIP3 OH240243 0.689 4.493 10.433 -0.4164 0.1639 -0.6619 27890TIP3 H140244 0.729 4.408 10.414 0.3302 0.4299 -0.3078 27890TIP3 H240245 0.633 4.511 10.357 -0.6355 -0.6757 -0.7029 27891TIP3 OH240246 7.567 10.856 9.985 -0.3773 -0.1061 -0.4113 27891TIP3 H140247 7.649 10.820 10.021 -1.2617 -3.7050 -1.5770 27891TIP3 H240248 7.596 10.926 9.926 1.5919 0.7738 1.4574 27892TIP3 OH240249 7.886 7.365 12.214 -0.1857 -0.1828 -0.2209 27892TIP3 H140250 7.951 7.420 12.259 -0.5386 1.1088 -1.2211 27892TIP3 H240251 7.890 7.393 12.123 -0.3706 -1.8718 -0.7852 27893TIP3 OH240252 10.413 10.591 0.477 -0.0551 0.1158 0.2437 27893TIP3 H140253 10.320 10.615 0.479 -0.6209 -1.7705 -0.4823 27893TIP3 H240254 10.412 10.495 0.477 1.9406 0.0542 1.2363 27894TIP3 OH240255 5.824 10.730 11.127 -0.7750 0.0268 0.3478 27894TIP3 H140256 5.746 10.697 11.081 -0.8475 0.6298 0.0293 27894TIP3 H240257 5.813 10.825 11.127 0.3356 0.1734 -0.3821 27895TIP3 OH240258 0.881 10.520 12.166 0.2220 0.4462 -0.3064 27895TIP3 H140259 0.887 10.463 12.243 1.0904 -0.5533 -1.0857 27895TIP3 H240260 0.793 10.558 12.172 -0.7283 -1.6119 -0.1668 27896TIP3 OH240261 6.084 3.760 13.072 0.4326 0.4942 -0.0940 27896TIP3 H140262 6.009 3.714 13.110 0.3697 -0.5445 -1.4013 27896TIP3 H240263 6.069 3.755 12.978 1.8344 0.8155 -0.3514 27897TIP3 OH240264 9.408 8.778 13.117 -0.6198 -0.8022 -0.1477 27897TIP3 H140265 9.415 8.847 13.052 -2.8828 2.0255 2.2911 27897TIP3 H240266 9.498 8.764 13.148 0.0694 -0.0380 -1.7163 27898TIP3 OH240267 3.459 9.753 12.461 0.3099 -0.2290 -0.4199 27898TIP3 H140268 3.389 9.803 12.420 -0.0767 -0.9068 -0.6061 27898TIP3 H240269 3.538 9.806 12.447 -0.1231 0.4383 -0.3901 27899TIP3 OH240270 4.817 3.116 13.575 -0.1911 -0.0324 0.4393 27899TIP3 H140271 4.756 3.043 13.565 0.0773 -0.2145 0.1267 27899TIP3 H240272 4.869 3.115 13.495 -0.1383 0.4595 0.4679 27900TIP3 OH240273 8.331 10.242 2.126 0.2198 0.3357 -0.1135 27900TIP3 H140274 8.332 10.163 2.074 0.1499 0.5482 -0.4398 27900TIP3 H240275 8.266 10.225 2.195 0.5814 -0.0831 0.1309 27901TIP3 OH240276 8.060 3.229 11.252 0.7116 -0.7763 -0.5908 27901TIP3 H140277 8.009 3.286 11.309 1.4365 0.2818 -0.9790 27901TIP3 H240278 8.099 3.165 11.311 0.7105 -0.2568 -0.0178 27902TIP3 OH240279 7.332 10.174 2.712 0.3601 0.0303 0.1552 27902TIP3 H140280 7.331 10.124 2.794 0.2357 -0.4906 -0.1556 27902TIP3 H240281 7.289 10.256 2.733 -1.4916 -0.8801 0.1377 27903TIP3 OH240282 10.439 10.798 0.694 -0.0025 -0.5129 0.7483 27903TIP3 H140283 10.532 10.819 0.685 0.1449 -1.1677 0.6733 27903TIP3 H240284 10.425 10.727 0.631 -0.2337 -1.3513 1.7150 27904TIP3 OH240285 3.621 2.150 12.892 -0.9116 -0.2607 -0.7314 27904TIP3 H140286 3.613 2.099 12.973 1.6488 0.9470 0.4009 27904TIP3 H240287 3.629 2.241 12.921 1.0314 0.1150 -2.2290 27905TIP3 OH240288 11.293 10.930 12.915 0.2134 0.9019 0.0782 27905TIP3 H140289 11.273 10.924 13.009 -0.0195 -0.4479 -0.0413 27905TIP3 H240290 11.387 10.911 12.909 -0.3064 -2.0209 -0.1915 27906TIP3 OH240291 8.163 3.681 3.722 0.0994 -0.5026 0.7319 27906TIP3 H140292 8.092 3.654 3.779 0.5208 -1.1675 0.9618 27906TIP3 H240293 8.207 3.752 3.769 -0.8030 0.3753 0.2851 27907TIP3 OH240294 3.958 2.963 2.249 -0.0438 -0.0431 -0.6655 27907TIP3 H140295 3.920 2.899 2.189 0.6789 -1.1481 0.0110 27907TIP3 H240296 3.918 2.942 2.334 0.6289 0.0223 -0.3283 27908TIP3 OH240297 0.925 2.676 4.011 -0.8624 0.5307 0.0120 27908TIP3 H140298 0.850 2.618 4.025 -2.0658 2.0605 0.1516 27908TIP3 H240299 0.988 2.651 4.078 -0.2659 -2.2226 -1.3915 27909TIP3 OH240300 10.149 8.202 0.792 -0.2078 -0.1444 0.2211 27909TIP3 H140301 10.169 8.144 0.718 -1.3400 0.7258 -0.7981 27909TIP3 H240302 10.072 8.164 0.833 -0.8451 0.5140 -0.3405 27910TIP3 OH240303 9.312 8.354 2.950 0.3243 -0.4804 0.2994 27910TIP3 H140304 9.369 8.402 3.010 0.3964 0.1554 -0.2627 27910TIP3 H240305 9.309 8.409 2.871 -0.7870 -0.6699 0.1910 27911TIP3 OH240306 9.521 7.390 10.433 -0.1339 -0.0818 -0.2900 27911TIP3 H140307 9.593 7.408 10.372 -0.6816 1.1583 -0.5849 27911TIP3 H240308 9.557 7.411 10.519 0.2811 -0.7705 -0.2852 27912TIP3 OH240309 0.445 8.145 12.025 0.8099 0.4953 -0.2839 27912TIP3 H140310 0.415 8.084 11.958 0.1234 -0.1111 0.5570 27912TIP3 H240311 0.478 8.220 11.976 -1.2322 0.7987 -1.3032 27913TIP3 OH240312 1.054 0.120 12.773 0.3057 -0.8865 0.2477 27913TIP3 H140313 1.075 0.139 12.864 -0.6508 -2.9598 0.9530 27913TIP3 H240314 0.977 0.174 12.755 1.2855 0.5600 0.1864 27914TIP3 OH240315 7.112 4.025 1.490 -0.2690 -0.0801 -0.1538 27914TIP3 H140316 7.128 4.092 1.424 -1.9039 1.4720 0.9631 27914TIP3 H240317 7.122 4.070 1.573 -1.1097 -1.2898 0.6383 27915TIP3 OH240318 3.605 4.493 12.082 -0.0677 0.6923 -0.5945 27915TIP3 H140319 3.613 4.485 11.987 0.2931 -1.6426 -0.4289 27915TIP3 H240320 3.687 4.456 12.116 -1.6173 -1.8663 0.6434 27916TIP3 OH240321 11.425 4.282 5.341 -0.4593 0.4531 -0.3532 27916TIP3 H140322 11.509 4.238 5.355 -1.2672 -1.0215 0.0554 27916TIP3 H240323 11.393 4.248 5.257 -1.9475 -1.2219 0.8302 27917TIP3 OH240324 8.737 7.613 1.419 -0.5355 0.3060 0.3380 27917TIP3 H140325 8.828 7.617 1.389 0.0626 -0.8334 1.8169 27917TIP3 H240326 8.685 7.607 1.339 0.8010 -0.4211 -0.5135 27918TIP3 OH240327 5.346 2.817 11.056 0.0525 -0.0566 -0.8411 27918TIP3 H140328 5.312 2.875 11.125 0.2783 -0.3046 -0.5214 27918TIP3 H240329 5.321 2.729 11.083 0.8923 -0.2396 -0.6311 27919TIP3 OH240330 2.818 10.517 4.495 -0.4561 -0.1827 -0.4216 27919TIP3 H140331 2.821 10.538 4.401 -1.8520 -1.1661 -0.7206 27919TIP3 H240332 2.728 10.535 4.521 -1.1873 -3.4744 -0.2166 27920TIP3 OH240333 3.453 11.252 9.725 0.2573 -0.1829 -0.1293 27920TIP3 H140334 3.521 11.205 9.676 0.2504 -0.2117 -0.1117 27920TIP3 H240335 3.463 11.221 9.815 -0.7514 -1.3195 -0.3870 27921TIP3 OH240336 4.500 2.753 3.678 -0.2454 0.3089 0.1615 27921TIP3 H140337 4.577 2.805 3.652 -1.5179 2.8284 1.1026 27921TIP3 H240338 4.535 2.665 3.691 1.8495 0.5561 -2.6185 27922TIP3 OH240339 9.605 7.579 13.560 0.5104 0.2412 -0.5822 27922TIP3 H140340 9.629 7.609 13.648 0.1407 -0.3315 -0.2783 27922TIP3 H240341 9.673 7.615 13.503 1.3873 -0.3084 0.0906 27923TIP3 OH240342 1.745 7.084 11.673 -0.6036 1.0393 0.1648 27923TIP3 H140343 1.670 7.140 11.656 -2.1853 -1.2221 -0.9620 27923TIP3 H240344 1.723 7.002 11.628 1.0135 -0.8755 2.6099 27924TIP3 OH240345 9.607 5.110 0.109 0.5570 0.6306 -0.5445 27924TIP3 H140346 9.526 5.144 0.147 0.2020 -0.0932 -0.6355 27924TIP3 H240347 9.670 5.111 0.182 0.6190 1.6559 -0.5960 27925TIP3 OH240348 7.616 5.091 1.955 -0.1312 0.2580 -0.2102 27925TIP3 H140349 7.534 5.096 2.003 -0.0627 -2.3077 0.3230 27925TIP3 H240350 7.608 5.157 1.886 -2.6152 0.1021 -0.1615 27926TIP3 OH240351 11.601 9.807 1.229 -0.2588 0.0818 -0.1417 27926TIP3 H140352 11.658 9.882 1.246 -1.8300 1.3468 -0.2173 27926TIP3 H240353 11.601 9.758 1.311 -0.6247 1.1636 0.5258 27927TIP3 OH240354 5.347 10.254 2.044 -0.2500 0.4479 -0.2750 27927TIP3 H140355 5.320 10.344 2.028 -1.7076 0.2849 1.0778 27927TIP3 H240356 5.283 10.201 1.997 -1.3867 0.0922 1.5732 27928TIP3 OH240357 9.524 3.948 13.042 -0.8569 0.3324 0.6735 27928TIP3 H140358 9.570 3.913 12.966 -2.1687 -0.5149 0.2294 27928TIP3 H240359 9.593 3.963 13.107 0.0559 -0.8005 0.0071 27929TIP3 OH240360 7.457 2.005 0.585 0.3819 0.1650 0.2343 27929TIP3 H140361 7.549 2.034 0.585 0.5624 -0.3774 -0.4312 27929TIP3 H240362 7.445 1.963 0.499 0.0986 -1.5872 1.0824 27930TIP3 OH240363 8.098 8.786 5.037 0.0648 -0.3802 -1.2419 27930TIP3 H140364 8.156 8.837 4.980 1.7214 -1.1425 -0.3241 27930TIP3 H240365 8.111 8.825 5.124 -2.6727 0.9856 -1.3415 27931TIP3 OH240366 2.709 10.652 0.917 -0.1916 0.3412 0.2155 27931TIP3 H140367 2.724 10.583 0.852 -1.4883 1.2186 -1.0714 27931TIP3 H240368 2.639 10.617 0.973 0.5414 -0.1874 0.8200 27932TIP3 OH240369 0.956 10.463 11.059 0.3499 0.5411 0.6578 27932TIP3 H140370 0.915 10.380 11.034 0.2410 1.1965 -1.6219 27932TIP3 H240371 1.024 10.438 11.122 -0.1102 -1.1869 0.5341 27933TIP3 OH240372 1.838 0.054 10.324 0.3250 -0.6664 0.0069 27933TIP3 H140373 1.901 0.058 10.396 -0.8158 -0.7584 1.0415 27933TIP3 H240374 1.784 0.132 10.335 -1.0704 -1.6700 0.4123 27934TIP3 OH240375 4.222 3.296 9.837 0.7054 -0.2248 -0.2161 27934TIP3 H140376 4.204 3.213 9.791 -1.1004 0.3980 -0.7069 27934TIP3 H240377 4.195 3.280 9.927 -2.4485 0.6164 -0.8870 27935TIP3 OH240378 5.156 0.307 3.704 -0.1392 -0.0889 0.2167 27935TIP3 H140379 5.226 0.270 3.758 -2.0798 1.0549 3.9115 27935TIP3 H240380 5.110 0.230 3.669 2.1543 -0.8497 -1.3385 27936TIP3 OH240381 4.248 5.517 0.664 0.1810 -0.4245 -0.7510 27936TIP3 H140382 4.276 5.516 0.572 -0.9878 -0.2466 -1.1312 27936TIP3 H240383 4.170 5.573 0.664 0.3779 -0.1387 0.4207 27937TIP3 OH240384 7.190 5.263 10.962 0.0517 -0.6503 -0.0452 27937TIP3 H140385 7.230 5.178 10.943 -0.6193 -1.2981 1.2861 27937TIP3 H240386 7.250 5.305 11.023 -0.7468 -1.1961 1.1583 27938TIP3 OH240387 11.001 6.756 0.489 0.1785 -0.7670 0.5943 27938TIP3 H140388 10.921 6.804 0.467 0.2626 -0.6393 0.5623 27938TIP3 H240389 11.022 6.783 0.578 1.1704 0.5922 -0.0084 27939TIP3 OH240390 7.094 8.563 8.854 -0.0500 -0.1050 -0.4902 27939TIP3 H140391 7.084 8.497 8.923 2.6039 -0.9558 -0.7833 27939TIP3 H240392 7.058 8.643 8.892 -0.0582 -0.9127 1.3032 27940TIP3 OH240393 2.020 6.425 4.816 -0.2458 0.0845 0.1337 27940TIP3 H140394 2.041 6.496 4.876 0.4802 0.4633 -0.5530 27940TIP3 H240395 2.095 6.421 4.756 -0.0352 -1.6016 0.4780 27941TIP3 OH240396 3.116 5.570 12.072 -0.2310 -0.5389 0.0651 27941TIP3 H140397 3.059 5.638 12.107 0.3175 1.0218 -1.9094 27941TIP3 H240398 3.177 5.616 12.015 0.3973 -2.6373 -1.0836 27942TIP3 OH240399 6.880 0.986 1.028 -0.2677 0.2254 0.3504 27942TIP3 H140400 6.945 0.923 0.997 -0.7598 -0.5687 0.8927 27942TIP3 H240401 6.812 0.932 1.069 -1.7288 0.9618 -0.9942 27943TIP3 OH240402 2.751 10.425 9.688 -0.1379 0.0553 0.4101 27943TIP3 H140403 2.697 10.501 9.709 0.2327 0.7844 -1.1230 27943TIP3 H240404 2.779 10.392 9.773 -0.5673 1.4450 1.1329 27944TIP3 OH240405 1.579 1.109 13.219 -0.0652 0.2608 -0.3198 27944TIP3 H140406 1.577 1.203 13.206 1.7579 0.1563 -1.8085 27944TIP3 H240407 1.492 1.079 13.190 0.4440 1.1794 -3.1724 27945TIP3 OH240408 7.983 7.380 11.943 0.3492 -0.2280 0.3323 27945TIP3 H140409 8.058 7.429 11.910 1.3969 -0.6396 1.9561 27945TIP3 H240410 8.007 7.288 11.931 -0.3504 -0.3710 -0.0558 27946TIP3 OH240411 5.350 10.685 4.528 0.2929 0.3517 0.7642 27946TIP3 H140412 5.445 10.685 4.519 0.3881 -2.0503 0.9367 27946TIP3 H240413 5.316 10.686 4.439 0.5432 -0.2091 0.6585 27947TIP3 OH240414 7.456 10.747 4.639 0.0790 -0.0402 -0.5692 27947TIP3 H140415 7.494 10.701 4.714 0.7004 -0.9523 -1.4218 27947TIP3 H240416 7.368 10.770 4.668 0.5296 0.2202 0.6783 27948TIP3 OH240417 8.712 6.127 11.448 0.5087 0.3833 0.0543 27948TIP3 H140418 8.782 6.148 11.509 0.3903 -1.2702 0.8147 27948TIP3 H240419 8.735 6.040 11.413 0.7651 1.4035 -2.5832 27949TIP3 OH240420 8.762 5.436 3.958 0.7826 -0.0184 0.1589 27949TIP3 H140421 8.810 5.475 4.031 -0.5932 0.1083 1.0398 27949TIP3 H240422 8.680 5.486 3.955 0.9700 0.2378 -1.7433 27950TIP3 OH240423 9.653 3.121 4.175 0.3061 -0.2081 0.1775 27950TIP3 H140424 9.711 3.136 4.250 -0.4682 0.8203 0.6047 27950TIP3 H240425 9.566 3.106 4.214 -0.2626 1.1115 -0.5096 27951TIP3 OH240426 5.368 8.754 0.579 -0.4649 0.3160 0.3525 27951TIP3 H140427 5.373 8.659 0.568 0.2779 0.4217 -0.3074 27951TIP3 H240428 5.350 8.787 0.491 -1.6295 0.7393 0.7322 27952TIP3 OH240429 0.577 5.345 3.425 0.2530 0.3022 -0.0993 27952TIP3 H140430 0.483 5.359 3.412 0.4758 2.1174 -0.0101 27952TIP3 H240431 0.598 5.398 3.502 1.7207 1.5982 -1.3474 27953TIP3 OH240432 10.487 0.474 2.924 0.2987 0.5960 -0.8865 27953TIP3 H140433 10.405 0.481 2.973 0.4917 -0.9263 -0.2908 27953TIP3 H240434 10.467 0.515 2.839 -0.4250 2.1074 -0.0270 27954TIP3 OH240435 0.360 1.555 3.377 -0.0928 0.1890 0.3972 27954TIP3 H140436 0.310 1.615 3.431 -0.6060 0.4571 -0.3540 27954TIP3 H240437 0.451 1.568 3.404 -0.3367 0.3114 1.1830 27955TIP3 OH240438 7.638 5.313 1.478 -0.1569 0.2343 -0.5093 27955TIP3 H140439 7.611 5.268 1.398 -0.9745 1.5440 -0.9871 27955TIP3 H240440 7.694 5.384 1.448 0.2735 0.1846 0.1604 27956TIP3 OH240441 10.035 7.819 10.860 0.0854 -0.7061 0.4463 27956TIP3 H140442 10.083 7.777 10.931 2.6871 -2.2802 -2.0302 27956TIP3 H240443 9.955 7.768 10.851 0.3285 -1.2765 1.4167 27957TIP3 OH240444 3.044 1.884 11.551 0.2815 0.4015 -0.2213 27957TIP3 H140445 2.990 1.809 11.527 -0.6932 1.1514 -0.4379 27957TIP3 H240446 3.059 1.874 11.645 0.8355 -0.4735 -0.3892 27958TIP3 OH240447 0.450 2.419 4.168 0.5913 -0.0022 -0.3763 27958TIP3 H140448 0.476 2.498 4.122 1.7729 0.2178 0.6305 27958TIP3 H240449 0.496 2.348 4.123 -0.1941 -0.1043 -1.0557 27959TIP3 OH240450 6.600 2.768 0.443 -0.0483 -0.1373 0.1290 27959TIP3 H140451 6.594 2.674 0.423 -2.5074 -0.3394 1.4710 27959TIP3 H240452 6.673 2.775 0.505 0.4154 -1.0794 -0.2850 27960TIP3 OH240453 6.108 9.101 11.875 -0.5337 0.1109 0.1737 27960TIP3 H140454 6.072 9.149 11.949 2.2816 0.1698 1.6477 27960TIP3 H240455 6.162 9.165 11.828 -0.2958 -0.5359 -0.4698 27961TIP3 OH240456 5.241 2.608 11.522 0.3270 0.1866 -0.0504 27961TIP3 H140457 5.203 2.529 11.560 0.6368 -0.3363 -0.8123 27961TIP3 H240458 5.216 2.678 11.583 1.4768 -0.7247 1.5535 27962TIP3 OH240459 6.038 2.120 13.340 0.0951 -0.2011 -0.0870 27962TIP3 H140460 6.114 2.103 13.284 0.0575 -1.6871 0.2733 27962TIP3 H240461 6.004 2.203 13.309 1.0869 -0.1630 -1.1417 27963TIP3 OH240462 6.769 8.893 10.000 -0.3990 0.4936 -0.1599 27963TIP3 H140463 6.732 8.828 10.059 2.2244 -0.1528 0.9404 27963TIP3 H240464 6.833 8.845 9.947 0.8383 1.9426 -0.0703 27964TIP3 OH240465 7.630 1.141 0.711 0.2103 -1.3517 -0.0385 27964TIP3 H140466 7.695 1.152 0.642 0.1786 -1.8057 -0.1402 27964TIP3 H240467 7.648 1.213 0.772 0.0942 -0.8158 -0.6278 27965TIP3 OH240468 10.220 9.845 2.016 0.2577 0.1642 0.3103 27965TIP3 H140469 10.207 9.761 2.059 -0.5320 0.0545 -0.1179 27965TIP3 H240470 10.137 9.891 2.028 0.4866 0.6538 0.0459 27966TIP3 OH240471 10.710 8.097 12.351 -0.7603 0.2851 -0.2529 27966TIP3 H140472 10.730 8.190 12.337 1.2124 -0.1902 -0.9409 27966TIP3 H240473 10.679 8.066 12.266 2.1527 -0.4519 -1.1750 27967TIP3 OH240474 5.118 7.176 1.055 -0.7037 0.5867 0.5299 27967TIP3 H140475 5.153 7.088 1.068 -0.9920 0.6254 1.7065 27967TIP3 H240476 5.025 7.169 1.077 -0.8341 1.0786 0.1589 27968TIP3 OH240477 2.433 7.644 2.417 0.5543 0.8127 0.1829 27968TIP3 H140478 2.340 7.626 2.405 1.0877 -2.5825 0.1860 27968TIP3 H240479 2.471 7.630 2.330 1.2340 0.8273 0.4726 27969TIP3 OH240480 4.416 7.674 3.088 0.3093 -0.3753 0.0116 27969TIP3 H140481 4.363 7.652 3.164 0.5089 -1.1679 -0.0609 27969TIP3 H240482 4.483 7.733 3.121 -0.4698 0.4552 0.1501 27970TIP3 OH240483 3.055 7.125 3.911 -0.0485 0.1867 -0.3798 27970TIP3 H140484 3.114 7.050 3.909 2.6338 2.1573 -0.0973 27970TIP3 H240485 3.000 7.110 3.989 1.8321 -0.4990 0.8838 27971TIP3 OH240486 2.867 6.327 3.646 0.4227 -0.4529 -0.8449 27971TIP3 H140487 2.955 6.330 3.684 0.0857 0.0386 -0.0793 27971TIP3 H240488 2.833 6.241 3.671 0.4580 -0.4008 -0.6160 27972TIP3 OH240489 7.739 6.256 12.781 0.2560 -0.5335 0.1006 27972TIP3 H140490 7.744 6.306 12.863 0.7522 -0.9023 0.2972 27972TIP3 H240491 7.692 6.314 12.721 1.2623 0.3904 0.1751 27973TIP3 OH240492 10.314 5.540 11.847 0.3435 -0.1219 0.1709 27973TIP3 H140493 10.387 5.479 11.850 -0.2163 -0.7959 0.4158 27973TIP3 H240494 10.237 5.485 11.831 0.0807 0.7407 -1.8007 27974TIP3 OH240495 11.235 1.790 12.049 -0.0411 -0.0315 -0.5746 27974TIP3 H140496 11.269 1.856 12.109 -1.4391 1.0715 -0.9440 27974TIP3 H240497 11.143 1.779 12.074 0.3032 -2.3162 -0.1268 27975TIP3 OH240498 11.292 2.678 1.871 -0.1480 -0.3725 0.1836 27975TIP3 H140499 11.289 2.582 1.866 1.2355 -0.5706 1.9891 27975TIP3 H240500 11.344 2.696 1.949 -1.6000 1.8856 0.7111 27976TIP3 OH240501 10.606 2.305 10.521 -0.4275 -0.2532 -0.0742 27976TIP3 H140502 10.519 2.301 10.561 -0.1666 -1.3449 0.4093 27976TIP3 H240503 10.667 2.295 10.594 0.1094 0.2195 -0.4464 27977TIP3 OH240504 0.854 10.105 12.360 0.0666 -0.4059 -0.0738 27977TIP3 H140505 0.839 10.200 12.364 -0.2881 -0.3881 -1.3608 27977TIP3 H240506 0.774 10.070 12.321 -0.9740 -1.5893 2.8132 27978TIP3 OH240507 1.756 4.109 0.518 -0.0774 -0.1075 0.1800 27978TIP3 H140508 1.819 4.181 0.521 -0.5056 0.3443 -1.2231 27978TIP3 H240509 1.739 4.095 0.425 -1.4471 -0.7665 0.5034 27979TIP3 OH240510 8.248 2.547 3.251 0.1958 -0.1699 -0.5283 27979TIP3 H140511 8.162 2.508 3.268 -0.1722 0.5977 -0.5615 27979TIP3 H240512 8.228 2.626 3.201 0.8416 0.5548 0.3367 27980TIP3 OH240513 0.546 7.432 3.777 -0.2821 0.1367 0.3043 27980TIP3 H140514 0.461 7.407 3.741 -0.7998 -0.3462 1.7912 27980TIP3 H240515 0.535 7.524 3.804 -0.4375 -0.0244 0.7924 27981TIP3 OH240516 9.204 5.866 1.119 -0.1994 -0.2280 -0.0873 27981TIP3 H140517 9.217 5.926 1.046 1.0145 1.5395 1.4698 27981TIP3 H240518 9.116 5.886 1.151 -0.5181 -0.6116 -0.7198 27982TIP3 OH240519 3.453 2.370 8.543 0.4440 0.2109 0.1732 27982TIP3 H140520 3.457 2.282 8.504 -1.5155 -0.0233 0.4202 27982TIP3 H240521 3.440 2.354 8.637 -2.8211 0.6426 -0.0837 27983TIP3 OH240522 6.509 1.348 12.035 0.3858 0.2594 0.0370 27983TIP3 H140523 6.586 1.317 11.988 -1.6722 -1.7884 -2.2370 27983TIP3 H240524 6.495 1.437 12.002 1.1613 0.2497 -0.3328 27984TIP3 OH240525 10.739 5.155 12.990 0.3493 -0.1140 -0.0998 27984TIP3 H140526 10.797 5.209 12.936 0.2193 -0.2581 -0.3864 27984TIP3 H240527 10.738 5.070 12.947 0.1980 -0.2125 0.0968 27985TIP3 OH240528 8.739 5.871 2.722 0.6504 0.0856 -0.0771 27985TIP3 H140529 8.678 5.798 2.715 -0.6022 1.2248 -1.6372 27985TIP3 H240530 8.693 5.945 2.684 1.5634 1.9476 2.1706 27986TIP3 OH240531 2.525 1.944 12.923 0.2862 0.4227 -0.7912 27986TIP3 H140532 2.485 1.982 13.001 -0.9169 -2.3109 0.0470 27986TIP3 H240533 2.459 1.954 12.854 0.7849 1.5715 -1.1279 27987TIP3 OH240534 9.360 5.643 2.369 -0.1916 0.9641 -0.3934 27987TIP3 H140535 9.436 5.641 2.310 1.0389 -0.0077 1.1399 27987TIP3 H240536 9.369 5.725 2.417 1.9975 -0.7133 2.3055 27988TIP3 OH240537 6.459 11.046 0.971 0.5217 0.5012 -0.0033 27988TIP3 H140538 6.415 10.985 0.912 1.2717 -0.8010 0.7331 27988TIP3 H240539 6.392 11.070 1.035 0.2381 0.3836 -0.2560 27989TIP3 OH240540 0.475 6.465 11.554 0.3527 -0.2263 0.1662 27989TIP3 H140541 0.504 6.523 11.483 0.2124 -0.9846 -0.5226 27989TIP3 H240542 0.528 6.386 11.545 0.0264 -0.5061 0.6378 27990TIP3 OH240543 8.448 3.327 3.334 -0.1332 0.1937 -0.4401 27990TIP3 H140544 8.496 3.320 3.251 0.1268 -3.3627 -0.1206 27990TIP3 H240545 8.371 3.272 3.322 -0.4176 0.1199 1.4660 27991TIP3 OH240546 3.910 5.942 12.526 0.5755 0.2104 -0.3505 27991TIP3 H140547 3.958 5.892 12.592 1.1856 -0.8636 -1.5496 27991TIP3 H240548 3.945 6.031 12.532 -0.9745 0.7511 2.2678 27992TIP3 OH240549 5.007 2.188 12.455 -0.4184 -0.5332 -0.5578 27992TIP3 H140550 5.101 2.176 12.469 -0.1323 -0.2937 -2.0726 27992TIP3 H240551 4.999 2.203 12.361 -2.0390 -1.0613 -0.5304 27993TIP3 OH240552 9.037 1.955 9.599 0.1455 0.4916 0.0828 27993TIP3 H140553 9.095 2.002 9.659 0.7489 0.1261 -0.2042 27993TIP3 H240554 9.093 1.932 9.525 -0.6319 1.0829 -0.7024 27994TIP3 OH240555 7.478 10.240 0.083 -0.0611 -0.0205 -0.5415 27994TIP3 H140556 7.384 10.226 0.068 -0.3520 1.3934 -0.1530 27994TIP3 H240557 7.482 10.308 0.150 1.2432 0.4444 -1.0568 27995TIP3 OH240558 7.149 8.929 3.161 0.0533 -0.1188 -0.6878 27995TIP3 H140559 7.190 8.892 3.239 4.0823 0.6128 -2.1837 27995TIP3 H240560 7.165 9.024 3.169 0.8731 -0.0614 -2.4468 27996TIP3 OH240561 9.127 0.521 4.913 -0.1007 0.1565 -0.2448 27996TIP3 H140562 9.182 0.450 4.881 0.0014 -0.4126 1.0997 27996TIP3 H240563 9.161 0.539 5.001 0.0662 2.0903 -0.6556 27997TIP3 OH240564 3.392 2.858 2.584 -0.7475 -0.8003 0.1687 27997TIP3 H140565 3.398 2.795 2.512 2.8438 -0.1232 -0.3096 27997TIP3 H240566 3.464 2.833 2.643 -1.6537 0.5635 1.9331 27998TIP3 OH240567 3.759 6.839 11.364 0.1734 0.6592 0.0763 27998TIP3 H140568 3.771 6.906 11.432 1.7246 -1.0751 1.6212 27998TIP3 H240569 3.837 6.847 11.309 0.2894 0.2341 0.1758 27999TIP3 OH240570 9.551 4.846 4.281 0.0803 -0.1242 -0.0686 27999TIP3 H140571 9.543 4.941 4.289 0.0182 -0.0670 -0.8151 27999TIP3 H240572 9.461 4.814 4.278 0.0927 -0.0989 -1.0186 28000TIP3 OH240573 3.568 8.643 0.172 0.5519 0.0354 -0.5952 28000TIP3 H140574 3.537 8.687 0.093 0.2047 -0.0902 -0.5316 28000TIP3 H240575 3.510 8.674 0.241 -0.7158 -1.6957 -0.8271 28001TIP3 OH240576 4.272 9.625 0.656 0.3897 0.4325 -0.0317 28001TIP3 H140577 4.214 9.650 0.584 0.3308 -1.8928 -0.8918 28001TIP3 H240578 4.222 9.560 0.706 1.9556 -1.2012 -0.4535 28002TIP3 OH240579 2.363 3.376 0.746 -0.3212 0.1600 -0.1932 28002TIP3 H140580 2.337 3.379 0.838 0.1832 -0.2733 -0.0277 28002TIP3 H240581 2.412 3.294 0.738 -0.5424 0.0917 -0.9001 28003TIP3 OH240582 5.128 9.653 2.891 0.5135 0.4271 0.1521 28003TIP3 H140583 5.097 9.736 2.854 0.6322 0.6608 0.5732 28003TIP3 H240584 5.099 9.654 2.982 0.1847 -0.1691 0.0562 28004TIP3 OH240585 6.753 10.533 11.325 0.4283 0.5748 -0.0891 28004TIP3 H140586 6.767 10.627 11.316 -0.2201 0.8248 1.2069 28004TIP3 H240587 6.688 10.511 11.258 0.1008 1.1906 0.0160 28005TIP3 OH240588 9.830 3.469 0.324 0.2484 -0.4874 0.2505 28005TIP3 H140589 9.825 3.558 0.358 0.7235 -0.5021 0.3575 28005TIP3 H240590 9.819 3.480 0.229 -1.1779 -0.4591 0.3886 28006TIP3 OH240591 9.902 10.883 2.209 -0.0769 0.5722 0.2579 28006TIP3 H140592 9.958 10.958 2.227 -1.1929 1.1845 1.3301 28006TIP3 H240593 9.959 10.807 2.225 0.9058 1.1718 -0.2926 28007TIP3 OH240594 3.280 1.325 13.531 -0.3875 -0.3167 -0.2944 28007TIP3 H140595 3.345 1.312 13.462 0.5208 -0.1518 0.4975 28007TIP3 H240596 3.216 1.256 13.517 -0.2908 -0.2147 -1.3631 28008TIP3 OH240597 7.594 8.688 9.601 -0.0786 -0.1857 -0.5299 28008TIP3 H140598 7.594 8.768 9.549 1.4827 -0.7720 -1.4992 28008TIP3 H240599 7.540 8.627 9.551 0.3294 -0.3359 -0.7916 28009TIP3 OH240600 3.343 11.555 1.238 -0.2909 -0.5589 -0.0653 28009TIP3 H140601 3.373 11.504 1.313 -0.0804 2.3616 2.0159 28009TIP3 H240602 3.251 11.574 1.257 0.4875 2.6934 1.1729 28010TIP3 OH240603 6.364 1.453 2.980 0.1427 -0.9159 -0.3840 28010TIP3 H140604 6.395 1.538 3.011 -1.9512 -0.2788 0.1493 28010TIP3 H240605 6.402 1.443 2.893 -2.1546 2.1543 -1.8907 28011TIP3 OH240606 1.795 4.240 0.016 -0.1372 0.0277 0.0014 28011TIP3 H140607 1.804 4.330 -0.015 -2.0066 0.4693 0.5745 28011TIP3 H240608 1.882 4.216 0.047 0.6365 1.2625 -1.0869 28012TIP3 OH240609 0.179 1.048 2.766 -0.2503 0.2930 -0.3775 28012TIP3 H140610 0.135 0.976 2.720 0.4728 -0.2075 -0.3048 28012TIP3 H240611 0.257 1.008 2.805 1.0647 1.4392 -1.7036 28013TIP3 OH240612 8.490 4.234 13.427 0.4403 -0.3491 0.0550 28013TIP3 H140613 8.565 4.241 13.367 0.4744 1.1573 0.2305 28013TIP3 H240614 8.437 4.312 13.407 -0.5750 -0.8866 0.6152 28014TIP3 OH240615 4.267 3.955 13.072 0.5706 -0.2642 -0.0423 28014TIP3 H140616 4.189 4.012 13.072 1.3311 0.8347 -1.4626 28014TIP3 H240617 4.238 3.875 13.117 -1.3410 0.1659 -0.4161 28015TIP3 OH240618 1.187 5.767 10.767 -0.2654 0.3585 -0.2901 28015TIP3 H140619 1.170 5.673 10.757 -3.6164 0.8170 -0.1698 28015TIP3 H240620 1.265 5.783 10.714 0.3999 -2.4722 -0.3253 28016TIP3 OH240621 9.243 2.783 4.366 -0.1096 -0.3527 0.1762 28016TIP3 H140622 9.177 2.839 4.405 0.6897 -0.5242 1.8394 28016TIP3 H240623 9.307 2.768 4.435 -0.0120 -2.8716 -0.3471 28017TIP3 OH240624 6.857 5.581 0.573 -0.0155 0.4613 -0.1458 28017TIP3 H140625 6.934 5.630 0.602 0.8132 -0.5999 -0.4978 28017TIP3 H240626 6.784 5.642 0.585 0.5193 0.6844 2.4395 28018TIP3 OH240627 11.525 0.829 11.768 -0.2581 -0.3076 -0.4608 28018TIP3 H140628 11.491 0.908 11.810 0.7350 0.4599 -1.0626 28018TIP3 H240629 11.620 0.834 11.782 0.0185 -0.4075 -2.1250 28019TIP3 OH240630 7.053 7.638 12.065 -0.0308 0.4491 0.5188 28019TIP3 H140631 6.969 7.674 12.091 1.1009 4.0163 -0.2107 28019TIP3 H240632 7.049 7.631 11.970 -0.1397 -1.3435 0.6187 28020TIP3 OH240633 6.609 3.521 3.601 0.5803 0.2716 -0.0636 28020TIP3 H140634 6.632 3.429 3.613 2.7827 0.7713 -0.0636 28020TIP3 H240635 6.660 3.568 3.667 1.0974 1.6695 -1.3862 28021TIP3 OH240636 7.519 4.186 11.445 -0.3823 0.2409 0.0482 28021TIP3 H140637 7.575 4.129 11.392 -0.8690 0.2478 -0.4881 28021TIP3 H240638 7.541 4.164 11.536 0.7369 0.5076 -0.1536 28022TIP3 OH240639 0.887 5.202 12.247 0.0943 -0.2594 -0.9206 28022TIP3 H140640 0.940 5.264 12.297 0.0688 -0.2273 -0.9333 28022TIP3 H240641 0.950 5.140 12.211 -0.1089 -2.9600 2.7107 28023TIP3 OH240642 5.987 9.107 0.275 0.6600 0.2560 0.1190 28023TIP3 H140643 6.041 9.170 0.228 -0.7896 1.4350 -0.0501 28023TIP3 H240644 5.934 9.161 0.334 -0.9541 -0.7606 -0.3566 28024TIP3 OH240645 11.515 2.491 13.123 0.0417 0.3904 -0.1373 28024TIP3 H140646 11.523 2.402 13.088 -1.4283 0.7369 -1.4550 28024TIP3 H240647 11.520 2.480 13.218 -2.3267 -1.3903 -0.1365 28025TIP3 OH240648 0.753 10.794 4.248 0.0260 -0.2180 -0.1732 28025TIP3 H140649 0.816 10.750 4.305 -0.9150 -0.8212 0.4374 28025TIP3 H240650 0.803 10.864 4.206 0.7321 0.2995 1.4603 28026TIP3 OH240651 10.696 10.750 8.929 -0.3779 -0.2706 0.0942 28026TIP3 H140652 10.771 10.700 8.896 -0.5017 -0.8388 0.6560 28026TIP3 H240653 10.674 10.811 8.858 1.0847 0.4301 0.2015 28027TIP3 OH240654 10.825 10.351 5.272 -0.5792 -0.4668 -0.2626 28027TIP3 H140655 10.866 10.265 5.258 0.4355 0.1559 -1.2831 28027TIP3 H240656 10.742 10.331 5.314 -1.0863 -2.0905 -1.9231 28028TIP3 OH240657 2.675 5.653 3.827 0.0741 0.0067 -0.6674 28028TIP3 H140658 2.727 5.629 3.904 0.2444 -0.1664 -0.8338 28028TIP3 H240659 2.659 5.570 3.783 -2.0570 -0.2588 0.4320 28029TIP3 OH240660 7.602 3.142 13.013 -0.0029 -0.1585 0.4345 28029TIP3 H140661 7.694 3.152 13.036 0.6033 0.8467 -2.1257 28029TIP3 H240662 7.602 3.127 12.919 -2.4889 0.3138 0.2829 28030TIP3 OH240663 9.716 3.264 0.929 -0.0273 0.0980 0.0208 28030TIP3 H140664 9.804 3.283 0.962 0.1596 -2.7035 1.4270 28030TIP3 H240665 9.710 3.314 0.848 2.9319 0.3014 -0.1935 28031TIP3 OH240666 3.016 7.693 0.610 -0.2851 -0.3922 -0.2947 28031TIP3 H140667 2.931 7.660 0.582 0.1837 -0.6235 -1.5207 28031TIP3 H240668 3.050 7.739 0.534 -0.2628 1.6760 0.9080 28032TIP3 OH240669 1.216 1.015 12.048 0.1007 -0.2089 -0.2087 28032TIP3 H140670 1.188 0.942 12.103 -0.3274 -0.6309 -0.9698 28032TIP3 H240671 1.269 1.070 12.106 -0.7682 -0.3653 0.7523 28033TIP3 OH240672 2.197 3.028 0.550 0.0766 0.0353 0.3917 28033TIP3 H140673 2.130 3.065 0.492 0.6767 -0.9624 -0.9962 28033TIP3 H240674 2.149 2.966 0.605 -0.3301 0.2220 0.2495 28034TIP3 OH240675 7.441 10.059 11.742 0.2189 0.1126 -0.1449 28034TIP3 H140676 7.529 10.042 11.774 1.2874 -0.5920 -3.1673 28034TIP3 H240677 7.384 10.040 11.817 2.4760 -1.3379 1.3199 28035TIP3 OH240678 7.374 9.309 2.428 0.1271 -0.0068 0.1854 28035TIP3 H140679 7.389 9.257 2.508 -0.5110 -3.5302 -1.7545 28035TIP3 H240680 7.292 9.356 2.445 0.2306 -0.3236 1.7470 28036TIP3 OH240681 1.460 6.962 3.373 0.0211 0.3779 0.0591 28036TIP3 H140682 1.550 6.939 3.352 0.6924 1.5699 1.4279 28036TIP3 H240683 1.420 6.880 3.399 0.3651 -0.3580 -1.5955 28037TIP3 OH240684 10.270 11.315 1.781 -0.2333 -0.6008 -0.2410 28037TIP3 H140685 10.304 11.234 1.820 -0.2805 -1.8413 -2.6154 28037TIP3 H240686 10.322 11.385 1.822 1.6680 -2.0371 -0.0674 28038TIP3 OH240687 8.591 5.028 2.751 0.0728 -0.1259 0.3223 28038TIP3 H140688 8.567 4.964 2.684 0.9092 -0.0196 -0.1030 28038TIP3 H240689 8.680 5.055 2.727 -0.0719 0.8070 0.7985 28039TIP3 OH240690 6.921 6.110 9.639 0.5671 0.3589 -0.5127 28039TIP3 H140691 6.929 6.015 9.630 0.9943 0.3709 -0.3210 28039TIP3 H240692 6.828 6.126 9.654 0.1356 0.1461 -2.5857 28040TIP3 OH240693 1.853 9.948 4.735 -0.1466 -0.7410 -0.2935 28040TIP3 H140694 1.829 9.863 4.771 -3.3921 0.1320 0.0073 28040TIP3 H240695 1.882 9.999 4.811 0.3635 -1.1483 -0.2163 28041TIP3 OH240696 2.582 8.477 13.157 -0.2828 -0.1702 0.2596 28041TIP3 H140697 2.565 8.571 13.163 -1.6504 -0.3906 0.2398 28041TIP3 H240698 2.552 8.442 13.241 -0.3363 -0.6560 0.0419 28042TIP3 OH240699 9.289 8.368 10.888 -0.1216 -0.2477 -0.5032 28042TIP3 H140700 9.209 8.412 10.856 -0.8105 -1.8579 -1.0802 28042TIP3 H240701 9.279 8.277 10.860 1.5420 -0.6605 0.1619 28043TIP3 OH240702 10.317 1.387 2.316 0.5316 -0.3767 -0.8510 28043TIP3 H140703 10.232 1.409 2.354 0.6282 1.2216 -1.4954 28043TIP3 H240704 10.372 1.367 2.391 0.1619 0.7031 -0.2653 28044TIP3 OH240705 10.271 3.930 10.945 0.2541 0.0391 -0.0947 28044TIP3 H140706 10.181 3.924 10.913 0.3637 -1.7369 -0.1842 28044TIP3 H240707 10.262 3.945 11.039 -0.0988 1.7585 -0.3758 28045TIP3 OH240708 9.408 3.217 3.578 -0.1953 -0.4397 -0.3207 28045TIP3 H140709 9.396 3.181 3.666 0.7294 0.5447 0.2301 28045TIP3 H240710 9.470 3.158 3.536 0.5203 -0.0903 0.2207 28046TIP3 OH240711 2.638 11.472 1.950 -0.2575 0.3048 -0.1191 28046TIP3 H140712 2.597 11.529 1.886 0.3376 -0.1923 -0.9674 28046TIP3 H240713 2.716 11.438 1.906 -0.8268 -1.5177 0.1857 28047TIP3 OH240714 11.305 7.143 10.860 -0.1024 0.6276 -0.0017 28047TIP3 H140715 11.396 7.115 10.869 0.5802 3.0216 1.8506 28047TIP3 H240716 11.271 7.142 10.949 -2.3375 -1.2836 -0.7738 28048TIP3 OH240717 7.811 1.165 1.348 0.2742 -0.3661 -0.0359 28048TIP3 H140718 7.715 1.155 1.351 0.2363 -1.5902 -2.6385 28048TIP3 H240719 7.827 1.250 1.388 -1.5465 -1.5061 3.5426 28049TIP3 OH240720 2.772 8.588 3.560 0.6717 -0.1688 0.1113 28049TIP3 H140721 2.777 8.651 3.488 -0.8637 1.4327 1.3003 28049TIP3 H240722 2.862 8.573 3.586 1.0697 1.9555 0.1015 28050TIP3 OH240723 7.137 8.556 10.350 0.1639 0.3883 0.4950 28050TIP3 H140724 7.066 8.513 10.398 0.6540 -0.2310 0.6885 28050TIP3 H240725 7.094 8.599 10.276 -0.4135 0.0507 0.6293 28051TIP3 OH240726 9.584 3.764 1.784 0.1565 -0.1741 0.1339 28051TIP3 H140727 9.608 3.673 1.766 -0.9055 -0.7078 1.2962 28051TIP3 H240728 9.545 3.795 1.702 1.5223 -0.3879 -0.6339 28052TIP3 OH240729 1.294 0.011 0.367 0.2534 -0.1274 0.1368 28052TIP3 H140730 1.357 -0.050 0.406 0.4893 -0.6516 -1.0451 28052TIP3 H240731 1.348 0.073 0.318 -0.1575 -1.3754 -2.0211 28053TIP3 OH240732 1.273 7.542 0.846 0.4367 -0.7072 -0.5553 28053TIP3 H140733 1.250 7.616 0.791 0.5300 1.0719 1.6523 28053TIP3 H240734 1.369 7.540 0.845 0.5107 0.4083 0.7774 28054TIP3 OH240735 0.750 6.117 2.697 0.1855 -0.0811 0.3568 28054TIP3 H140736 0.769 6.026 2.719 0.9106 -0.5102 -1.7158 28054TIP3 H240737 0.832 6.150 2.660 -0.8276 0.5221 -1.4970 28055TIP3 OH240738 2.647 9.263 3.136 0.6793 -0.0102 -0.4030 28055TIP3 H140739 2.735 9.227 3.123 0.7575 -0.9788 2.2594 28055TIP3 H240740 2.658 9.357 3.125 2.4720 0.0849 1.6031 28056TIP3 OH240741 7.368 7.398 1.042 0.3047 0.4585 -0.4602 28056TIP3 H140742 7.278 7.368 1.052 0.8751 -1.2474 0.0494 28056TIP3 H240743 7.405 7.390 1.130 0.7709 1.8357 -0.5133 28057TIP3 OH240744 0.834 3.921 9.955 -0.2529 0.2736 0.3014 28057TIP3 H140745 0.861 3.993 9.899 1.8105 -1.1288 -0.6324 28057TIP3 H240746 0.743 3.904 9.931 0.1453 0.6636 -1.5888 28058TIP3 OH240747 5.777 1.468 1.831 0.8265 0.6955 -0.6339 28058TIP3 H140748 5.765 1.520 1.751 -2.1450 0.2478 -0.5776 28058TIP3 H240749 5.800 1.533 1.898 -1.9397 1.9420 -0.7491 28059TIP3 OH240750 11.085 4.820 10.827 0.2198 0.1744 0.1530 28059TIP3 H140751 11.151 4.861 10.771 -0.8020 2.5882 0.6034 28059TIP3 H240752 11.011 4.880 10.827 -1.3233 -1.5794 1.0944 28060TIP3 OH240753 8.186 7.533 13.543 -0.2872 0.0333 -0.2220 28060TIP3 H140754 8.118 7.559 13.604 0.0902 1.7592 -0.4715 28060TIP3 H240755 8.140 7.508 13.463 -0.6848 -0.2471 0.0953 28061TIP3 OH240756 3.755 1.650 0.215 -0.1208 -0.1770 -0.2428 28061TIP3 H140757 3.808 1.685 0.142 0.4816 -1.4824 -0.4620 28061TIP3 H240758 3.815 1.593 0.263 -0.4707 0.7555 1.3880 28062TIP3 OH240759 9.563 8.958 10.486 0.5163 0.0532 0.0638 28062TIP3 H140760 9.545 8.896 10.557 -1.5035 2.1337 1.5053 28062TIP3 H240761 9.517 8.921 10.410 -0.8444 -0.1820 0.9548 28063TIP3 OH240762 8.443 4.112 3.324 0.6664 -0.5894 -0.2675 28063TIP3 H140763 8.366 4.157 3.360 1.4557 -0.7257 1.7327 28063TIP3 H240764 8.409 4.065 3.248 -0.6316 1.5650 -1.1349 28064TIP3 OH240765 5.024 2.630 3.219 0.5601 0.0570 1.0409 28064TIP3 H140766 5.107 2.599 3.254 1.9288 -0.0826 -2.0063 28064TIP3 H240767 4.967 2.553 3.221 1.4176 -0.6095 0.6623 28065TIP3 OH240768 3.077 8.178 1.990 -1.0370 0.4876 -0.0582 28065TIP3 H140769 3.068 8.116 2.062 2.3404 0.4427 0.4770 28065TIP3 H240770 3.099 8.125 1.914 0.4664 0.8356 0.0907 28066TIP3 OH240771 1.555 0.580 1.493 0.4055 -0.4020 0.6832 28066TIP3 H140772 1.575 0.672 1.508 2.7714 -0.9683 1.4521 28066TIP3 H240773 1.473 0.580 1.444 1.0189 2.1542 -0.4740 28067TIP3 OH240774 6.856 7.703 0.437 -0.1143 0.2506 0.6032 28067TIP3 H140775 6.769 7.743 0.436 0.8477 2.4447 0.6211 28067TIP3 H240776 6.846 7.627 0.495 -2.3529 -0.4399 -0.5781 28068TIP3 OH240777 2.035 6.674 4.394 -0.0537 -0.1800 -0.4622 28068TIP3 H140778 2.115 6.700 4.347 -0.3322 -0.8625 -1.3395 28068TIP3 H240779 1.994 6.610 4.337 0.1625 -1.8984 1.2044 28069TIP3 OH240780 11.007 1.166 13.215 0.8064 -0.2439 0.0850 28069TIP3 H140781 10.960 1.086 13.241 2.1573 -1.5847 -1.3493 28069TIP3 H240782 10.941 1.218 13.168 0.1249 -0.9171 0.2756 28070TIP3 OH240783 1.337 5.463 2.455 -0.1625 0.0689 -0.2076 28070TIP3 H140784 1.283 5.420 2.389 1.3358 -1.4948 -0.5085 28070TIP3 H240785 1.327 5.409 2.533 -0.6674 0.9830 0.3753 28071TIP3 OH240786 8.607 1.254 13.375 0.0324 -0.5609 -0.2866 28071TIP3 H140787 8.665 1.260 13.451 2.0769 0.9106 -1.8617 28071TIP3 H240788 8.537 1.316 13.393 0.1349 -0.7112 0.6749 28072TIP3 OH240789 1.715 5.882 2.526 0.4319 0.0658 -0.1312 28072TIP3 H140790 1.690 5.939 2.454 -0.2050 0.5531 0.4677 28072TIP3 H240791 1.740 5.941 2.596 0.8667 -0.4049 0.1138 28073TIP3 OH240792 7.952 3.994 3.360 0.3304 0.3316 0.1164 28073TIP3 H140793 7.943 4.088 3.342 -0.9557 0.2760 0.3188 28073TIP3 H240794 7.875 3.955 3.317 0.3234 -0.5003 0.8718 28074TIP3 OH240795 11.454 11.147 3.750 -0.1884 -0.1630 0.7478 28074TIP3 H140796 11.514 11.125 3.821 1.2413 -0.7105 -0.5730 28074TIP3 H240797 11.448 11.068 3.697 -0.7349 0.4186 -0.0939 28075TIP3 OH240798 9.787 2.275 3.756 0.0646 0.1856 0.0213 28075TIP3 H140799 9.800 2.296 3.848 -0.6326 2.0910 -0.2751 28075TIP3 H240800 9.875 2.262 3.721 0.5203 2.0476 0.4091 28076TIP3 OH240801 0.526 9.618 0.525 0.5060 0.4385 0.0120 28076TIP3 H140802 0.437 9.649 0.508 -0.0747 -1.5587 -1.0029 28076TIP3 H240803 0.515 9.546 0.587 1.1185 -1.1296 -1.5958 28077TIP3 OH240804 9.859 5.536 1.363 0.2206 -0.4221 -0.1940 28077TIP3 H140805 9.794 5.498 1.422 0.8774 0.5845 1.2126 28077TIP3 H240806 9.883 5.620 1.402 3.6437 -1.4717 0.3624 28078TIP3 OH240807 8.071 5.493 0.239 0.4250 -0.4615 0.3142 28078TIP3 H140808 8.093 5.507 0.147 1.7839 -1.2123 0.5034 28078TIP3 H240809 8.119 5.560 0.286 -0.5765 0.1685 0.4684 28079TIP3 OH240810 9.599 4.013 3.117 -0.5671 0.1863 0.4670 28079TIP3 H140811 9.682 3.976 3.146 -0.1277 1.0712 0.3666 28079TIP3 H240812 9.565 3.949 3.054 0.6963 0.4465 -0.5184 28080TIP3 OH240813 0.926 6.629 0.973 0.1282 0.1357 -0.0089 28080TIP3 H140814 0.880 6.546 0.963 2.3303 -1.0434 -0.8460 28080TIP3 H240815 0.969 6.623 1.058 1.3249 -0.1496 -0.6147 28081TIP3 OH240816 11.266 6.419 9.546 0.1176 0.3481 0.2300 28081TIP3 H140817 11.291 6.369 9.624 1.0794 -0.7686 -0.7516 28081TIP3 H240818 11.296 6.366 9.473 -1.2076 1.1388 -0.9337 28082TIP3 OH240819 4.861 5.570 9.919 0.0141 -0.4376 -0.3100 28082TIP3 H140820 4.885 5.662 9.919 1.6166 -0.7411 2.6152 28082TIP3 H240821 4.812 5.558 9.838 0.3113 2.8054 -1.0996 28083TIP3 OH240822 5.423 0.259 13.327 -0.8187 -0.2423 -0.0634 28083TIP3 H140823 5.428 0.165 13.314 0.1418 -0.1254 -0.6582 28083TIP3 H240824 5.391 0.293 13.244 -0.8593 -0.0220 0.0423 28084TIP3 OH240825 1.916 6.761 5.357 -1.0350 1.0857 0.4339 28084TIP3 H140826 1.909 6.706 5.435 -0.9884 0.3624 -0.0715 28084TIP3 H240827 1.990 6.725 5.308 -2.9306 -0.4297 -1.4905 28085TIP3 OH240828 9.041 11.056 8.686 -0.2444 0.1330 -0.5191 28085TIP3 H140829 9.089 11.116 8.629 1.2359 -0.7703 -0.2758 28085TIP3 H240830 8.973 11.018 8.630 0.4754 0.1027 -1.3860 28086TIP3 OH240831 9.883 8.137 1.792 1.0323 0.0558 -0.1008 28086TIP3 H140832 9.849 8.071 1.732 2.0696 0.6707 -1.4336 28086TIP3 H240833 9.950 8.091 1.843 -0.1848 -0.5937 0.9959 28087TIP3 OH240834 5.662 10.580 2.430 -0.0794 -1.0293 0.2101 28087TIP3 H140835 5.704 10.554 2.347 -0.9481 -0.6372 -0.3638 28087TIP3 H240836 5.635 10.497 2.469 -1.3525 -1.1430 -0.8225 28088TIP3 OH240837 11.051 9.874 4.154 -0.5966 -0.2994 1.2914 28088TIP3 H140838 11.134 9.906 4.117 -1.4138 3.5425 2.2842 28088TIP3 H240839 11.019 9.812 4.089 2.1284 -0.4727 -0.0514 28089TIP3 OH240840 9.304 10.099 4.185 0.8338 -0.2561 -0.1211 28089TIP3 H140841 9.342 10.049 4.258 -1.6050 0.1666 1.5614 28089TIP3 H240842 9.227 10.048 4.159 0.9533 0.2708 -1.5846 28090TIP3 OH240843 10.848 0.778 2.985 0.0360 0.1578 -0.1841 28090TIP3 H140844 10.818 0.707 3.042 0.8757 1.8446 2.5970 28090TIP3 H240845 10.940 0.791 3.008 0.2896 1.2442 -1.6321 28091TIP3 OH240846 5.560 4.396 4.553 0.2511 0.1843 0.6192 28091TIP3 H140847 5.542 4.485 4.583 -1.2325 -0.3441 1.4324 28091TIP3 H240848 5.564 4.344 4.634 -2.3767 -1.0380 0.0789 28092TIP3 OH240849 3.189 1.281 12.738 0.1993 -0.2533 0.6991 28092TIP3 H140850 3.145 1.295 12.654 -1.4047 1.1384 1.7341 28092TIP3 H240851 3.230 1.194 12.729 0.9542 0.2838 -1.8618 28093TIP3 OH240852 2.686 2.514 3.143 0.2498 -0.6407 -0.3225 28093TIP3 H140853 2.759 2.456 3.122 0.8654 0.2603 -0.7339 28093TIP3 H240854 2.724 2.582 3.199 -0.0549 0.3156 -1.2322 28094TIP3 OH240855 10.964 10.764 2.419 -0.3181 0.6491 0.4200 28094TIP3 H140856 10.873 10.740 2.402 -0.7298 2.4787 -0.2518 28094TIP3 H240857 10.978 10.744 2.511 -0.8873 -1.0958 0.1707 28095TIP3 OH240858 10.382 0.246 3.177 -0.0934 -0.0824 0.2300 28095TIP3 H140859 10.368 0.152 3.178 -0.7022 0.0002 0.0256 28095TIP3 H240860 10.453 0.259 3.113 -0.0801 -0.3894 0.1818 28096TIP3 OH240861 10.728 11.592 1.021 -0.1137 0.0269 -0.7317 28096TIP3 H140862 10.725 11.521 0.958 2.7604 0.3389 -1.3468 28096TIP3 H240863 10.678 11.560 1.096 -2.2586 -0.9832 -2.4893 28097TIP3 OH240864 7.357 0.896 12.171 -0.7596 0.1874 0.3181 28097TIP3 H140865 7.410 0.858 12.242 0.9071 -0.3884 -1.1603 28097TIP3 H240866 7.411 0.968 12.137 -1.8716 0.9467 0.0885 28098TIP3 OH240867 8.538 11.410 1.098 0.0897 0.2063 0.2894 28098TIP3 H140868 8.561 11.396 1.190 -0.3954 -1.4101 0.2110 28098TIP3 H240869 8.448 11.377 1.091 0.6836 -1.2947 -1.0754 28099TIP3 OH240870 9.073 7.685 12.976 0.2343 -0.4075 1.3629 28099TIP3 H140871 9.041 7.634 12.902 0.4198 -1.8099 2.2040 28099TIP3 H240872 9.149 7.732 12.943 0.1254 -0.7709 0.5871 28100TIP3 OH240873 10.017 2.052 0.204 -0.4157 0.0514 -0.0260 28100TIP3 H140874 10.011 2.093 0.118 -1.5682 0.7747 0.3768 28100TIP3 H240875 9.964 1.973 0.197 0.4571 -0.5312 -0.3081 28101TIP3 OH240876 9.009 3.189 3.696 -0.2145 0.0421 0.1442 28101TIP3 H140877 9.026 3.121 3.761 0.6105 0.8518 0.8059 28101TIP3 H240878 9.045 3.154 3.615 1.3763 0.1882 0.7522 28102TIP3 OH240879 3.474 2.286 1.022 0.2619 -0.2728 0.2805 28102TIP3 H140880 3.513 2.216 0.968 0.8366 1.5727 -1.8719 28102TIP3 H240881 3.545 2.313 1.080 0.6383 -0.2161 -0.2004 28103TIP3 OH240882 2.954 10.711 13.117 -0.0722 0.4871 -0.2849 28103TIP3 H140883 2.961 10.778 13.185 0.3032 0.5234 -0.3583 28103TIP3 H240884 3.018 10.737 13.051 1.3428 -0.8741 0.4855 28104TIP3 OH240885 4.288 7.903 9.773 0.2954 -0.1714 -0.2276 28104TIP3 H140886 4.314 7.823 9.819 -0.7326 -0.1024 0.5116 28104TIP3 H240887 4.358 7.966 9.793 -0.2984 -0.0288 1.5921 28105TIP3 OH240888 11.308 0.636 13.454 -0.6574 -0.1001 -0.2647 28105TIP3 H140889 11.399 0.641 13.484 -0.2766 -1.1223 -1.2192 28105TIP3 H240890 11.293 0.720 13.411 0.2413 -0.3752 -1.1729 28106TIP3 OH240891 5.054 4.139 0.059 0.0016 -0.3387 -0.3258 28106TIP3 H140892 5.022 4.122 -0.030 -0.7642 -0.6228 -0.0111 28106TIP3 H240893 5.095 4.057 0.086 -1.4658 -0.9207 0.2680 28107TIP3 OH240894 8.544 11.021 12.676 0.1767 0.5715 0.4714 28107TIP3 H140895 8.553 11.044 12.584 0.6033 -1.8620 -0.1574 28107TIP3 H240896 8.454 10.987 12.683 -0.6764 2.8411 1.5170 28108TIP3 OH240897 4.957 0.287 3.006 -0.2619 0.3386 -0.1220 28108TIP3 H140898 4.875 0.332 3.028 -1.7913 -1.8561 -0.9873 28108TIP3 H240899 5.002 0.277 3.089 -1.7839 -0.0399 0.7018 28109TIP3 OH240900 0.382 9.595 11.835 0.0931 -0.0746 0.7426 28109TIP3 H140901 0.366 9.682 11.873 1.9110 -0.0348 1.5496 28109TIP3 H240902 0.477 9.593 11.821 -0.3804 -0.0398 -4.1095 28110TIP3 OH240903 8.965 8.884 10.515 0.5526 -0.8641 0.3970 28110TIP3 H140904 8.872 8.868 10.534 0.0974 2.0603 1.0636 28110TIP3 H240905 8.969 8.890 10.420 0.3072 -2.0918 0.2872 28111TIP3 OH240906 7.915 2.357 11.613 0.0493 0.5265 0.3090 28111TIP3 H140907 8.005 2.323 11.610 0.4680 1.4484 1.6239 28111TIP3 H240908 7.919 2.431 11.674 -1.5002 0.9231 -0.0253 28112TIP3 OH240909 4.982 4.490 2.114 0.0278 -0.5141 0.0697 28112TIP3 H140910 4.994 4.406 2.069 -1.3985 0.1781 -1.7147 28112TIP3 H240911 4.894 4.517 2.090 0.2203 1.1977 1.1656 28113TIP3 OH240912 3.031 2.113 13.173 -0.3415 -0.5885 -0.6941 28113TIP3 H140913 3.107 2.132 13.119 0.3665 -0.3511 0.3523 28113TIP3 H240914 3.063 2.121 13.263 -1.8760 0.6350 -0.2209 28114TIP3 OH240915 10.199 10.078 0.024 0.7377 -0.5093 -0.1014 28114TIP3 H140916 10.291 10.090 0.044 0.4406 -0.6187 1.4674 28114TIP3 H240917 10.159 10.053 0.107 -0.5309 -1.5456 -0.9745 28115TIP3 OH240918 0.189 11.175 2.692 -0.2611 -0.1311 0.0415 28115TIP3 H140919 0.249 11.249 2.705 0.2265 -0.4310 -0.4696 28115TIP3 H240920 0.206 11.146 2.603 -3.5072 1.8727 -1.4185 28116TIP3 OH240921 1.450 6.942 9.557 0.3677 0.1343 -0.5112 28116TIP3 H140922 1.539 6.978 9.555 0.2833 0.3998 0.0821 28116TIP3 H240923 1.457 6.864 9.613 0.2241 0.1834 -0.4232 28117TIP3 OH240924 0.612 4.213 12.059 -0.1420 -0.5392 -0.2251 28117TIP3 H140925 0.635 4.272 12.131 0.6590 0.1349 -1.0118 28117TIP3 H240926 0.547 4.262 12.008 0.9296 -0.0493 -1.1920 28118TIP3 OH240927 7.892 2.986 4.756 -0.2264 0.3107 0.1240 28118TIP3 H140928 7.848 3.045 4.694 1.7808 1.4406 -0.3388 28118TIP3 H240929 7.985 3.007 4.746 0.2899 -0.5419 2.4538 28119TIP3 OH240930 2.763 5.886 11.265 -0.9284 0.6711 -0.6255 28119TIP3 H140931 2.811 5.806 11.246 -0.3571 1.0785 -0.9156 28119TIP3 H240932 2.810 5.954 11.218 -1.2555 1.2198 -0.1712 28120TIP3 OH240933 0.130 7.694 0.886 0.0982 0.5903 -0.1429 28120TIP3 H140934 0.112 7.607 0.921 0.5376 0.5496 -0.0107 28120TIP3 H240935 0.223 7.707 0.902 -0.0278 1.2038 0.1060 28121TIP3 OH240936 9.488 11.451 0.485 -0.1762 -0.8815 -0.0026 28121TIP3 H140937 9.484 11.427 0.578 -1.7209 -0.1718 0.1361 28121TIP3 H240938 9.510 11.544 0.486 0.0882 -0.9398 -0.3617 28122TIP3 OH240939 4.466 8.573 12.684 -0.2569 -0.1679 0.1674 28122TIP3 H140940 4.410 8.497 12.695 1.1552 -1.0403 1.7851 28122TIP3 H240941 4.550 8.538 12.654 -0.3562 1.0552 -1.7300 28123TIP3 OH240942 3.760 9.108 1.569 0.0805 0.7516 -0.1147 28123TIP3 H140943 3.768 9.191 1.616 -1.1474 -0.2911 2.1110 28123TIP3 H240944 3.818 9.048 1.615 0.3647 0.1645 -1.2087 28124TIP3 OH240945 9.578 9.294 8.587 -0.0427 0.0369 -0.0271 28124TIP3 H140946 9.555 9.263 8.499 -0.3696 -1.5468 0.5797 28124TIP3 H240947 9.496 9.328 8.623 -0.1079 -0.1199 -0.0264 28125TIP3 OH240948 1.886 2.118 1.513 -0.1257 0.4684 -0.3925 28125TIP3 H140949 1.865 2.191 1.571 -1.2548 0.4486 -0.7504 28125TIP3 H240950 1.971 2.087 1.543 0.0705 1.5188 0.1749 28126TIP3 OH240951 10.131 9.225 3.656 0.3362 0.4489 -0.2403 28126TIP3 H140952 10.159 9.286 3.724 0.2416 -1.2821 1.4578 28126TIP3 H240953 10.147 9.271 3.574 0.3814 2.6624 0.9424 28127TIP3 OH240954 6.902 5.819 9.754 0.1604 0.2559 -0.6747 28127TIP3 H140955 6.832 5.820 9.689 -1.0565 0.3658 0.5916 28127TIP3 H240956 6.870 5.760 9.823 1.0069 0.8459 0.2529 28128TIP3 OH240957 5.439 11.025 3.593 0.3132 0.0839 0.2404 28128TIP3 H140958 5.534 11.023 3.580 0.3605 0.7880 0.4352 28128TIP3 H240959 5.424 11.102 3.647 -0.5287 0.8834 -1.1005 28129TIP3 OH240960 7.081 6.556 0.772 0.4511 -0.2089 0.3569 28129TIP3 H140961 6.994 6.588 0.750 0.3105 2.4994 3.9847 28129TIP3 H240962 7.070 6.461 0.782 -2.1538 0.0671 0.8010 28130TIP3 OH240963 10.720 5.161 3.158 0.6033 0.6395 -0.1917 28130TIP3 H140964 10.803 5.194 3.123 0.2513 1.7573 -0.0049 28130TIP3 H240965 10.694 5.093 3.097 2.1107 -0.3874 0.2394 28131TIP3 OH240966 0.450 10.782 0.639 -0.0459 -0.5973 -0.1444 28131TIP3 H140967 0.373 10.742 0.678 0.6472 0.2457 2.2147 28131TIP3 H240968 0.522 10.761 0.698 0.8074 1.9642 -0.1212 28132TIP3 OH240969 1.375 2.121 4.028 0.3213 0.3485 -0.2349 28132TIP3 H140970 1.354 2.035 3.993 -0.6672 0.0600 0.9929 28132TIP3 H240971 1.431 2.162 3.961 0.1280 -0.9147 -1.1955 28133TIP3 OH240972 1.307 10.946 1.270 -0.7382 0.2519 -0.6538 28133TIP3 H140973 1.330 11.011 1.336 0.4110 1.4662 -2.1476 28133TIP3 H240974 1.336 10.863 1.307 -0.6954 0.8047 0.6099 28134TIP3 OH240975 8.092 2.877 11.187 -0.0358 0.0732 -0.6024 28134TIP3 H140976 8.006 2.877 11.146 -0.0330 -1.5738 -0.6854 28134TIP3 H240977 8.154 2.875 11.114 0.0268 -0.3090 -0.5434 28135TIP3 OH240978 9.014 8.910 9.717 -0.3457 -0.0084 0.2059 28135TIP3 H140979 9.027 8.943 9.628 -1.1667 -0.4901 -0.1049 28135TIP3 H240980 9.047 8.820 9.714 -1.1917 -0.3246 0.1386 28136TIP3 OH240981 11.298 2.684 2.851 0.4467 -0.3000 -0.1471 28136TIP3 H140982 11.242 2.699 2.775 -0.4111 0.9620 0.6859 28136TIP3 H240983 11.383 2.720 2.825 -0.1931 1.3747 -0.0859 28137TIP3 OH240984 6.620 3.065 10.316 -0.3778 -0.0346 -0.6758 28137TIP3 H140985 6.535 3.034 10.283 -0.1687 -1.6993 0.2259 28137TIP3 H240986 6.625 3.156 10.288 -3.8094 1.0824 1.6993 28138TIP3 OH240987 2.645 4.236 12.574 0.0137 -0.0051 0.5824 28138TIP3 H140988 2.592 4.204 12.646 0.8466 -1.5579 0.5426 28138TIP3 H240989 2.583 4.282 12.517 -1.1312 -1.0542 0.9536 28139TIP3 OH240990 0.834 2.495 1.861 0.4992 0.1767 -0.0425 28139TIP3 H140991 0.799 2.523 1.777 1.9529 -1.9849 -1.4990 28139TIP3 H240992 0.790 2.550 1.926 0.0063 2.5799 -2.2512 28140TIP3 OH240993 9.714 1.293 10.410 -0.4966 -0.2131 0.0256 28140TIP3 H140994 9.726 1.344 10.330 -0.1200 0.4410 0.4899 28140TIP3 H240995 9.681 1.208 10.379 -1.6528 0.4754 -0.7204 28141TIP3 OH240996 8.551 5.643 10.847 -0.1567 0.5545 -0.4124 28141TIP3 H140997 8.567 5.725 10.799 -1.8379 -0.5276 -3.1044 28141TIP3 H240998 8.603 5.650 10.926 0.4712 3.8260 -0.9868 28142TIP3 OH240999 8.052 8.801 11.604 -0.3515 0.3107 -0.3018 28142TIP3 H141000 8.133 8.849 11.623 1.1163 -2.5398 1.3229 28142TIP3 H241001 7.994 8.820 11.677 0.4234 -0.6953 0.6085 28143TIP3 OH241002 1.996 10.463 9.094 -0.2160 0.2687 -0.0823 28143TIP3 H141003 2.084 10.427 9.099 -0.9376 -1.8345 -0.9245 28143TIP3 H241004 2.000 10.528 9.024 0.5308 -0.2493 -0.5309 28144TIP3 OH241005 2.844 11.632 3.605 -0.6211 -0.9892 -0.3002 28144TIP3 H141006 2.806 11.615 3.691 0.2042 -3.0291 -0.2837 28144TIP3 H241007 2.842 11.547 3.560 -1.8662 0.1892 -2.6736 28145TIP3 OH241008 8.052 2.617 12.336 0.3507 -0.3615 0.4540 28145TIP3 H141009 8.074 2.535 12.379 3.1669 1.0383 1.9558 28145TIP3 H241010 7.994 2.662 12.398 -1.5510 -1.3020 -0.5601 28146TIP3 OH241011 6.861 5.159 3.796 0.1619 -0.2174 0.3514 28146TIP3 H141012 6.835 5.084 3.850 0.0792 0.1164 0.7843 28146TIP3 H241013 6.874 5.230 3.859 0.3964 0.0902 -0.0389 28147TIP3 OH241014 7.695 8.018 0.192 -0.0850 -0.0384 -0.4544 28147TIP3 H141015 7.713 8.040 0.100 -0.7343 1.6816 -0.2094 28147TIP3 H241016 7.778 8.033 0.237 -0.6998 3.1858 -0.1293 28148TIP3 OH241017 0.660 7.549 3.148 0.3020 -1.0646 -0.2967 28148TIP3 H141018 0.600 7.569 3.219 0.5804 -4.2338 0.9955 28148TIP3 H241019 0.729 7.615 3.155 -0.0392 -0.8763 1.9438 28149TIP3 OH241020 1.879 9.438 5.141 0.0023 0.1473 0.3787 28149TIP3 H141021 1.818 9.382 5.190 1.5546 -1.7504 0.2745 28149TIP3 H241022 1.894 9.392 5.059 1.3934 0.6744 0.3104 28150TIP3 OH241023 7.009 3.220 8.739 -0.0414 0.5509 0.4263 28150TIP3 H141024 7.088 3.168 8.750 0.8881 1.4973 -1.3872 28150TIP3 H241025 6.953 3.166 8.683 0.3646 0.8913 -0.3282 28151TIP3 OH241026 3.927 6.034 10.599 -1.0021 -0.1602 -0.1575 28151TIP3 H141027 3.905 6.038 10.692 -0.4888 -0.8029 -0.0049 28151TIP3 H241028 3.913 5.943 10.574 -0.3419 -0.1709 -0.5144 28152TIP3 OH241029 5.762 9.778 3.222 0.1966 -0.1692 0.1811 28152TIP3 H141030 5.809 9.707 3.178 1.4145 -0.4756 1.8866 28152TIP3 H241031 5.677 9.782 3.177 1.1541 -0.8261 -1.7654 28153TIP3 OH241032 9.400 10.790 13.129 -0.2402 0.6908 0.1436 28153TIP3 H141033 9.492 10.792 13.154 -0.6237 1.4671 1.6348 28153TIP3 H241034 9.362 10.721 13.183 -0.9580 1.9295 1.2888 28154TIP3 OH241035 0.188 5.275 4.575 -0.4309 0.3311 0.0715 28154TIP3 H141036 0.099 5.262 4.609 -0.5111 1.4302 0.3272 28154TIP3 H241037 0.194 5.217 4.500 -1.3031 0.0993 0.1705 28155TIP3 OH241038 7.371 9.253 3.656 0.0836 0.2493 -0.2373 28155TIP3 H141039 7.353 9.232 3.748 -2.2115 -0.8745 -0.8603 28155TIP3 H241040 7.341 9.176 3.608 0.4154 1.1710 -1.9800 28156TIP3 OH241041 4.194 9.320 10.499 -0.7634 0.6482 -0.0452 28156TIP3 H141042 4.178 9.306 10.592 3.0261 -0.5149 0.6085 28156TIP3 H241043 4.165 9.410 10.482 -2.7186 0.4512 1.8809 28157TIP3 OH241044 5.145 3.260 1.240 0.1126 0.1521 -0.3862 28157TIP3 H141045 5.206 3.234 1.309 -0.6840 0.1220 0.3303 28157TIP3 H241046 5.181 3.342 1.206 0.5497 0.1397 0.0298 28158TIP3 OH241047 10.911 3.494 1.499 0.7932 -0.0364 0.9386 28158TIP3 H141048 10.843 3.444 1.455 -0.2575 -0.9893 3.4442 28158TIP3 H241049 10.872 3.581 1.512 1.9280 0.9794 -1.7766 28159TIP3 OH241050 10.270 7.329 13.178 -0.2415 0.0786 0.0506 28159TIP3 H141051 10.340 7.367 13.124 -1.5073 3.1662 0.3290 28159TIP3 H241052 10.311 7.312 13.262 0.8767 -1.2832 -0.7186 28160TIP3 OH241053 0.043 7.956 11.555 -0.3044 0.2175 0.1463 28160TIP3 H141054 0.116 7.900 11.527 0.4931 1.9119 -1.3424 28160TIP3 H241055 -0.019 7.895 11.595 1.3899 -1.4519 0.4350 28161TIP3 OH241056 2.157 3.762 9.269 -0.1240 -0.1474 -0.3718 28161TIP3 H141057 2.243 3.727 9.245 0.0337 -0.4384 0.5661 28161TIP3 H241058 2.095 3.714 9.214 0.3303 0.2649 -1.2561 28162TIP3 OH241059 9.943 6.546 13.149 -0.1951 -0.4982 -0.1570 28162TIP3 H141060 9.989 6.467 13.174 -0.2506 0.0466 1.8332 28162TIP3 H241061 9.862 6.515 13.108 -0.0480 -1.4656 0.2679 28163TIP3 OH241062 8.833 7.961 2.640 -0.2555 0.0593 0.3298 28163TIP3 H141063 8.804 8.010 2.563 2.7085 -1.2792 -1.8361 28163TIP3 H241064 8.924 7.987 2.652 0.0457 -1.5379 1.9316 28164TIP3 OH241065 9.988 6.090 1.750 -0.1685 -0.1925 -0.3238 28164TIP3 H141066 10.083 6.104 1.747 -0.1146 -0.5674 -0.4051 28164TIP3 H241067 9.971 6.061 1.839 -0.3032 0.5494 -0.1083 28165TIP3 OH241068 11.471 10.492 1.318 -0.2086 0.1989 -0.2390 28165TIP3 H141069 11.528 10.431 1.365 -0.7913 0.4343 0.8175 28165TIP3 H241070 11.402 10.513 1.381 0.0009 1.9856 -0.5558 28166TIP3 OH241071 1.081 4.910 4.335 -0.3470 0.9334 0.0891 28166TIP3 H141072 1.003 4.856 4.322 -0.2673 1.1415 -1.4526 28166TIP3 H241073 1.144 4.876 4.272 0.3984 1.5305 0.5019 28167TIP3 OH241074 9.354 3.586 10.826 0.0522 -0.5502 -0.2064 28167TIP3 H141075 9.371 3.516 10.889 -0.4691 -0.2658 0.2594 28167TIP3 H241076 9.258 3.588 10.817 -0.0887 1.2939 1.1840 28168TIP3 OH241077 11.315 4.532 12.789 -0.0223 -0.2559 0.4903 28168TIP3 H141078 11.396 4.500 12.749 -0.3923 1.2618 -1.6424 28168TIP3 H241079 11.313 4.490 12.875 1.8724 -2.0905 -0.2641 28169TIP3 OH241080 4.094 5.416 8.783 0.3215 0.0810 0.1201 28169TIP3 H141081 4.178 5.435 8.741 0.8745 0.2714 1.2943 28169TIP3 H241082 4.085 5.321 8.777 0.0394 0.1690 -1.0773 28170TIP3 OH241083 0.454 4.739 13.016 0.0607 -0.0431 0.1941 28170TIP3 H141084 0.484 4.672 12.955 -1.8862 -0.8197 0.0386 28170TIP3 H241085 0.493 4.820 12.983 -0.4794 -0.5423 -1.7614 28171TIP3 OH241086 0.334 4.999 2.069 0.8315 0.2186 0.5287 28171TIP3 H141087 0.349 5.057 1.994 -0.9290 -0.7563 -0.6530 28171TIP3 H241088 0.394 4.926 2.056 0.8870 0.2996 0.3259 28172TIP3 OH241089 0.878 7.658 0.247 -0.4007 0.2616 -0.1113 28172TIP3 H141090 0.883 7.745 0.205 0.1085 -0.3919 -1.4655 28172TIP3 H241091 0.787 7.631 0.233 -0.6509 0.7055 0.6069 28173TIP3 OH241092 1.225 3.266 11.222 0.2200 0.6277 -0.3105 28173TIP3 H141093 1.209 3.349 11.266 -1.3278 -0.0925 0.6006 28173TIP3 H241094 1.141 3.219 11.228 1.1261 -1.1232 -0.5115 28174TIP3 OH241095 8.830 0.829 3.240 0.9331 -0.7844 0.1907 28174TIP3 H141096 8.857 0.881 3.316 -1.1339 0.6605 0.0087 28174TIP3 H241097 8.913 0.799 3.202 2.0442 -1.0156 2.5977 28175TIP3 OH241098 10.997 3.122 2.304 0.0016 -0.1602 -0.1044 28175TIP3 H141099 11.012 3.211 2.272 -1.4295 -0.3210 -1.3386 28175TIP3 H241100 11.027 3.065 2.233 2.3627 -0.7892 1.2806 28176TIP3 OH241101 9.683 7.265 3.611 -0.4625 -0.3211 0.1233 28176TIP3 H141102 9.649 7.175 3.604 0.6770 -0.7336 -0.3623 28176TIP3 H241103 9.776 7.253 3.629 0.3743 0.7146 -2.9401 28177TIP3 OH241104 2.280 0.533 4.980 0.0189 0.2057 -0.2467 28177TIP3 H141105 2.355 0.593 4.987 -0.7528 1.0990 0.9113 28177TIP3 H241106 2.280 0.486 5.064 -1.3052 0.9706 0.2091 28178TIP3 OH241107 0.291 2.500 10.312 -0.2830 -0.0249 -0.0071 28178TIP3 H141108 0.376 2.501 10.268 -1.0757 0.6502 -1.6146 28178TIP3 H241109 0.231 2.539 10.248 -1.5884 0.5874 1.5265 28179TIP3 OH241110 11.639 6.734 0.953 0.2940 -0.3755 -0.8390 28179TIP3 H141111 11.544 6.725 0.954 0.2772 -0.2790 1.0426 28179TIP3 H241112 11.670 6.677 1.023 1.4620 1.0655 -0.1254 28180TIP3 OH241113 1.430 6.048 3.336 0.2402 -0.3074 -0.3938 28180TIP3 H141114 1.357 6.054 3.274 0.5247 0.0203 -0.6987 28180TIP3 H241115 1.489 6.118 3.311 1.2904 -1.3562 -0.9522 28181TIP3 OH241116 1.016 0.367 11.852 0.5832 0.5288 0.5281 28181TIP3 H141117 1.061 0.383 11.935 2.5002 -1.8828 0.0800 28181TIP3 H241118 0.924 0.357 11.877 0.8730 1.4129 2.1117 28182TIP3 OH241119 10.123 0.301 10.967 0.1768 -0.4038 0.2518 28182TIP3 H141120 10.052 0.275 10.908 -0.1653 -0.7893 0.8280 28182TIP3 H241121 10.083 0.365 11.025 -0.1587 -1.8201 1.6313 28183TIP3 OH241122 5.363 2.696 13.334 0.7934 -0.6234 -0.2036 28183TIP3 H141123 5.299 2.625 13.344 0.4517 -0.2998 -0.1015 28183TIP3 H241124 5.440 2.653 13.297 1.2387 -1.4217 1.5247 28184TIP3 OH241125 2.977 3.979 4.542 -0.5307 -0.3555 -0.7483 28184TIP3 H141126 3.005 3.893 4.510 -0.4493 -1.0202 1.0036 28184TIP3 H241127 3.052 4.036 4.526 -0.9605 -0.3094 -2.8949 28185TIP3 OH241128 6.603 7.011 3.174 0.0595 -0.4070 0.0329 28185TIP3 H141129 6.679 7.065 3.195 -1.7290 1.1641 3.2124 28185TIP3 H241130 6.546 7.068 3.122 0.2274 -0.9296 -0.7377 28186TIP3 OH241131 1.199 5.076 1.134 -0.0416 0.1077 -0.1848 28186TIP3 H141132 1.197 5.053 1.227 0.0685 -0.1092 -0.2357 28186TIP3 H241133 1.209 4.993 1.089 -0.5130 0.1687 -0.4122 28187TIP3 OH241134 0.826 8.140 8.972 -0.1333 0.4565 0.0424 28187TIP3 H141135 0.899 8.157 8.914 -0.9261 -0.2589 -1.2046 28187TIP3 H241136 0.863 8.086 9.042 0.2627 -1.1327 -1.3447 28188TIP3 OH241137 7.077 6.885 12.141 -0.5588 0.2870 0.6710 28188TIP3 H141138 7.040 6.809 12.096 -0.5370 0.7407 -0.1335 28188TIP3 H241139 7.170 6.863 12.151 -0.7958 -0.3524 1.6477 28189TIP3 OH241140 10.653 3.617 2.616 0.5696 0.1503 -0.3633 28189TIP3 H141141 10.649 3.522 2.628 1.1048 0.2274 0.5123 28189TIP3 H241142 10.602 3.633 2.537 0.4343 -0.8620 -0.4977 28190TIP3 OH241143 7.938 1.131 1.689 -0.5606 0.1414 -0.0394 28190TIP3 H141144 8.022 1.158 1.652 -0.6819 -0.5194 -0.8030 28190TIP3 H241145 7.924 1.043 1.655 -0.6526 -0.5250 1.6092 28191TIP3 OH241146 11.569 2.932 2.695 0.4838 -0.1704 -0.0387 28191TIP3 H141147 11.657 2.906 2.722 0.6180 0.9234 0.5969 28191TIP3 H241148 11.541 2.862 2.635 1.6011 -0.7533 0.1003 28192TIP3 OH241149 9.464 8.441 8.716 0.6604 0.4427 0.1831 28192TIP3 H141150 9.478 8.435 8.622 1.9882 0.6445 0.3565 28192TIP3 H241151 9.373 8.412 8.728 -0.3302 2.5909 -1.3988 28193TIP3 OH241152 2.568 7.440 1.720 0.2376 0.0316 -0.6256 28193TIP3 H141153 2.614 7.357 1.705 0.6045 0.1692 -0.2868 28193TIP3 H241154 2.634 7.507 1.703 -0.3239 0.2996 -1.8628 28194TIP3 OH241155 6.404 2.368 1.741 -0.2462 0.4723 -0.2585 28194TIP3 H141156 6.492 2.352 1.707 0.3055 1.8409 0.4339 28194TIP3 H241157 6.357 2.410 1.668 -0.2073 0.1263 -0.4867 28195TIP3 OH241158 3.780 0.567 12.369 0.5450 0.2818 0.5728 28195TIP3 H141159 3.824 0.599 12.447 0.2213 2.3567 -0.0236 28195TIP3 H241160 3.850 0.533 12.314 1.2378 1.8618 0.4137 28196TIP3 OH241161 8.791 7.522 1.877 -0.4670 -0.3065 -0.4489 28196TIP3 H141162 8.719 7.546 1.819 -2.2637 0.6393 1.9744 28196TIP3 H241163 8.812 7.432 1.854 -0.4918 0.2718 -3.0541 28197TIP3 OH241164 7.122 11.528 0.663 0.5240 -0.7681 0.9334 28197TIP3 H141165 7.168 11.587 0.724 -1.3208 0.9431 0.8040 28197TIP3 H241166 7.153 11.554 0.577 0.3125 -0.5497 0.9232 28198TIP3 OH241167 -0.011 10.225 10.648 0.2481 -0.4747 0.1895 28198TIP3 H141168 -0.012 10.309 10.601 0.8595 -1.1155 -0.9940 28198TIP3 H241169 0.079 10.194 10.640 -0.1758 -1.6585 -0.1276 28199TIP3 OH241170 10.393 2.747 3.845 0.0531 -0.0688 0.0837 28199TIP3 H141171 10.394 2.831 3.891 0.4797 -0.3703 0.6364 28199TIP3 H241172 10.485 2.727 3.828 0.0544 -0.9855 1.0248 28200TIP3 OH241173 10.212 3.845 13.371 0.0046 0.8182 -0.6665 28200TIP3 H141174 10.122 3.837 13.401 0.1189 -1.1365 -0.7160 28200TIP3 H241175 10.265 3.807 13.441 0.5065 -0.9403 -1.9360 28201TIP3 OH241176 9.856 4.955 13.419 0.4871 0.2166 0.6319 28201TIP3 H141177 9.945 4.954 13.454 1.1032 1.0646 -0.8308 28201TIP3 H241178 9.842 5.046 13.391 0.3955 -0.5958 -2.1551 28202TIP3 OH241179 11.029 0.071 1.742 0.3446 0.1172 0.3695 28202TIP3 H141180 11.023 0.008 1.815 0.1911 -0.4781 -0.1447 28202TIP3 H241181 11.009 0.155 1.782 0.2370 -0.2024 1.0161 28203TIP3 OH241182 3.652 1.502 10.453 -0.0724 0.6893 -0.2048 28203TIP3 H141183 3.706 1.561 10.504 1.5923 -0.2751 -0.7625 28203TIP3 H241184 3.682 1.414 10.477 -0.5565 0.1541 -1.4208 28204TIP3 OH241185 1.536 4.934 9.979 0.1082 -0.4544 0.4733 28204TIP3 H141186 1.580 4.874 10.040 0.8271 -1.4419 -0.9786 28204TIP3 H241187 1.446 4.900 9.973 -0.2835 0.2763 1.7597 28205TIP3 OH241188 0.105 9.922 9.338 0.3851 0.2822 0.0647 28205TIP3 H141189 0.100 9.829 9.358 -0.5631 -0.3250 -2.5412 28205TIP3 H241190 0.147 9.926 9.252 0.3422 2.2524 0.0782 28206TIP3 OH241191 10.808 5.380 2.128 -0.2037 -0.3565 -0.5233 28206TIP3 H141192 10.883 5.327 2.157 0.3966 -0.7342 -2.5911 28206TIP3 H241193 10.767 5.328 2.059 -1.8753 0.2438 -0.0352 28207TIP3 OH241194 9.268 7.067 0.268 0.4596 0.4560 -0.0986 28207TIP3 H141195 9.272 7.028 0.181 0.0725 -0.6396 0.3547 28207TIP3 H241196 9.355 7.052 0.305 0.4483 0.4228 -0.0866 28208TIP3 OH241197 11.409 7.969 9.824 0.3702 0.4773 0.0905 28208TIP3 H141198 11.374 8.057 9.809 -0.7133 -0.1817 -1.5589 28208TIP3 H241199 11.499 7.974 9.793 -0.0535 0.7187 -1.1712 28209TIP3 OH241200 10.129 5.776 11.882 0.0461 0.0706 0.5070 28209TIP3 H141201 10.155 5.860 11.920 -2.2047 0.8896 0.3581 28209TIP3 H241202 10.210 5.725 11.880 1.2988 1.9116 1.4043 28210TIP3 OH241203 0.559 4.337 10.025 0.1061 0.1825 -0.2215 28210TIP3 H141204 0.640 4.305 10.065 -0.6632 -0.5719 0.7772 28210TIP3 H241205 0.527 4.405 10.085 0.3855 1.0484 -1.0160 28211TIP3 OH241206 2.526 3.580 10.122 -0.0069 -0.3572 -0.4088 28211TIP3 H141207 2.608 3.599 10.167 0.7386 -1.4827 -1.2274 28211TIP3 H241208 2.464 3.557 10.192 0.8779 -1.2293 0.1050 28212TIP3 OH241209 0.945 5.201 1.298 0.0651 0.7925 -0.5348 28212TIP3 H141210 1.003 5.204 1.222 -1.0913 -1.2821 -1.5711 28212TIP3 H241211 0.969 5.120 1.344 -1.0822 0.6149 -0.2223 28213TIP3 OH241212 5.996 4.869 5.287 0.1634 -0.0302 -0.0057 28213TIP3 H141213 5.919 4.813 5.280 0.9985 -1.2648 0.2199 28213TIP3 H241214 5.965 4.947 5.333 -1.0924 -0.1946 -0.5327 28214TIP3 OH241215 0.551 8.848 1.223 0.1740 -0.6598 0.2286 28214TIP3 H141216 0.630 8.903 1.221 -0.8358 0.8789 1.1879 28214TIP3 H241217 0.541 8.819 1.132 0.3405 1.3633 -0.4874 28215TIP3 OH241218 3.385 3.396 2.354 -0.2549 0.3712 0.3594 28215TIP3 H141219 3.337 3.478 2.366 0.4376 0.8449 -0.1036 28215TIP3 H241220 3.477 3.419 2.364 0.0681 -0.0334 -1.4023 28216TIP3 OH241221 0.535 0.849 1.383 0.2332 0.5270 0.5558 28216TIP3 H141222 0.626 0.848 1.354 0.2239 1.3436 0.4660 28216TIP3 H241223 0.518 0.941 1.405 -1.3725 0.9684 -2.0697 28217TIP3 OH241224 0.429 6.057 12.191 0.1838 -0.0959 -0.4726 28217TIP3 H141225 0.435 6.028 12.100 -1.1528 -0.8012 -0.3641 28217TIP3 H241226 0.468 6.144 12.191 1.7655 -0.7629 -1.3669 28218TIP3 OH241227 7.784 7.818 3.863 0.3327 0.0249 0.3590 28218TIP3 H141228 7.826 7.751 3.810 1.0535 0.3786 0.4717 28218TIP3 H241229 7.849 7.888 3.870 -0.0679 0.3460 0.9957 28219TIP3 OH241230 1.381 4.702 1.534 0.6108 0.1873 0.3645 28219TIP3 H141231 1.388 4.747 1.449 1.4572 -0.5019 0.0570 28219TIP3 H241232 1.288 4.710 1.557 -0.0434 -1.1495 -1.5047 28220TIP3 OH241233 10.633 10.996 9.786 -0.7770 0.4879 -0.2448 28220TIP3 H141234 10.619 10.976 9.693 0.0596 -1.2973 -0.0143 28220TIP3 H241235 10.696 11.068 9.786 1.0044 -0.9810 -1.0908 28221TIP3 OH241236 1.098 5.712 2.594 -0.2418 0.6479 0.8791 28221TIP3 H141237 1.004 5.699 2.585 -0.7469 1.5826 3.8752 28221TIP3 H241238 1.123 5.757 2.513 -2.0485 -0.8755 -0.6137 28222TIP3 OH241239 6.737 2.657 4.101 -0.0657 0.0585 0.1875 28222TIP3 H141240 6.803 2.654 4.032 -0.1300 -0.8317 0.1521 28222TIP3 H241241 6.654 2.655 4.054 -0.1201 -1.8225 0.2967 28223TIP3 OH241242 0.222 2.686 1.445 -0.0702 -0.1948 -0.2328 28223TIP3 H141243 0.185 2.774 1.441 0.6126 0.0663 -1.8578 28223TIP3 H241244 0.290 2.691 1.512 1.3758 1.1526 -1.6947 28224TIP3 OH241245 6.712 1.549 9.600 -0.2118 0.6229 0.2088 28224TIP3 H141246 6.756 1.633 9.589 -0.0606 0.4343 -0.6529 28224TIP3 H241247 6.738 1.497 9.524 -1.0518 0.1253 0.2415 28225TIP3 OH241248 1.298 3.013 3.771 0.5099 -0.3398 0.5249 28225TIP3 H141249 1.244 3.057 3.705 2.5160 2.8068 0.7785 28225TIP3 H241250 1.372 2.978 3.722 -0.4980 -2.6736 0.5056 28226TIP3 OH241251 5.672 6.572 10.872 -0.2913 0.1264 0.1661 28226TIP3 H141252 5.622 6.570 10.953 -1.0602 0.6341 -0.2749 28226TIP3 H241253 5.639 6.498 10.821 1.0709 -0.9531 0.7987 28227TIP3 OH241254 7.460 7.137 4.331 -0.2772 0.3638 -0.4574 28227TIP3 H141255 7.405 7.097 4.399 -1.2941 1.1687 -0.7800 28227TIP3 H241256 7.511 7.204 4.377 0.2643 -0.2131 -0.2023 28228TIP3 OH241257 0.078 7.757 4.053 0.3660 0.2215 0.3188 28228TIP3 H141258 0.057 7.680 4.000 3.8710 -1.5500 1.2265 28228TIP3 H241259 0.004 7.816 4.039 -1.2062 -2.1522 -2.5908 28229TIP3 OH241260 6.353 8.085 4.879 -0.0788 0.2105 -0.4126 28229TIP3 H141261 6.394 8.160 4.922 1.8703 0.2074 -2.0878 28229TIP3 H241262 6.266 8.080 4.917 0.6465 1.7045 1.6439 28230TIP3 OH241263 9.422 3.992 12.269 -0.0457 0.2285 0.2187 28230TIP3 H141264 9.398 3.926 12.335 -1.7823 1.6784 1.1260 28230TIP3 H241265 9.443 4.070 12.319 -0.4997 1.1000 -0.8957 28231TIP3 OH241266 5.053 2.276 3.600 0.2029 0.6086 0.1002 28231TIP3 H141267 5.111 2.303 3.529 -1.3618 0.0705 -1.4274 28231TIP3 H241268 5.058 2.180 3.600 -1.1699 0.5154 -0.5115 28232TIP3 OH241269 7.366 8.127 1.490 -0.2390 -0.1827 0.3210 28232TIP3 H141270 7.277 8.151 1.516 -0.4941 -1.1134 0.3290 28232TIP3 H241271 7.422 8.180 1.546 -0.7888 -0.9833 1.6762 28233TIP3 OH241272 7.637 6.926 9.783 -0.3475 0.3245 0.0791 28233TIP3 H141273 7.713 6.882 9.820 1.5419 2.2566 -1.2624 28233TIP3 H241274 7.613 6.992 9.848 -0.6641 -0.0351 0.3331 28234TIP3 OH241275 0.339 5.727 2.720 0.0763 -0.2373 0.6618 28234TIP3 H141276 0.357 5.653 2.661 -1.5314 -0.6298 0.6202 28234TIP3 H241277 0.388 5.800 2.682 -0.2190 -0.6962 -0.6611 28235TIP3 OH241278 9.589 0.404 2.855 0.0959 0.3349 -0.9816 28235TIP3 H141279 9.548 0.340 2.913 0.0091 0.7551 -0.5702 28235TIP3 H241280 9.681 0.381 2.854 0.2051 0.7136 -0.1565 28236TIP3 OH241281 9.578 7.281 1.569 -0.3120 -0.2958 -0.1252 28236TIP3 H141282 9.633 7.359 1.560 -0.6932 0.0697 0.6457 28236TIP3 H241283 9.621 7.216 1.514 0.5717 0.1533 0.0082 28237TIP3 OH241284 10.766 3.659 4.986 0.0774 -0.6277 0.0770 28237TIP3 H141285 10.839 3.600 4.967 0.6756 -0.2598 1.1476 28237TIP3 H241286 10.784 3.692 5.074 -0.0337 1.4441 -0.6162 28238TIP3 OH241287 1.793 7.312 2.028 -0.4297 -0.2609 0.3376 28238TIP3 H141288 1.827 7.279 1.945 -0.7590 0.1161 0.0453 28238TIP3 H241289 1.730 7.379 2.002 -1.2634 -0.8261 0.8747 28239TIP3 OH241290 6.077 0.846 1.983 0.0474 -0.0007 -0.7212 28239TIP3 H141291 6.133 0.848 2.061 -1.7807 -0.0987 0.6395 28239TIP3 H241292 6.115 0.912 1.925 0.2237 1.6332 1.1465 28240TIP3 OH241293 9.860 11.109 13.410 0.2307 0.6895 -0.1061 28240TIP3 H141294 9.926 11.170 13.378 0.2715 0.0261 -1.3389 28240TIP3 H241295 9.832 11.146 13.494 1.5119 1.4569 0.0102 28241TIP3 OH241296 10.861 11.585 2.525 -0.1317 -0.2264 -0.5877 28241TIP3 H141297 10.897 11.584 2.436 -1.9119 -0.8073 -1.3408 28241TIP3 H241298 10.804 11.662 2.527 0.0029 -0.1358 0.1137 28242TIP3 OH241299 3.000 8.501 0.340 0.2205 0.1207 -0.1719 28242TIP3 H141300 2.955 8.436 0.285 -0.7940 0.3804 0.3464 28242TIP3 H241301 2.999 8.463 0.428 1.1232 0.0832 -0.1626 28243TIP3 OH241302 11.261 3.512 10.915 -0.1979 0.3328 -0.2393 28243TIP3 H141303 11.245 3.510 11.009 -0.9132 0.4896 -0.3545 28243TIP3 H241304 11.347 3.553 10.906 0.3201 -0.5787 0.3959 28244TIP3 OH241305 8.572 9.306 11.178 0.4279 -0.7181 -0.2517 28244TIP3 H141306 8.597 9.399 11.183 0.0177 -0.5091 -1.7559 28244TIP3 H241307 8.546 9.293 11.087 -0.7599 -2.0069 0.2400 28245TIP3 OH241308 10.086 2.584 10.469 0.1496 0.0456 0.6024 28245TIP3 H141309 10.020 2.608 10.534 -0.0106 -1.3651 1.0004 28245TIP3 H241310 10.035 2.544 10.398 0.5210 -0.6582 0.7224 28246TIP3 OH241311 5.076 0.815 2.824 -0.2198 0.0135 -0.0838 28246TIP3 H141312 5.139 0.836 2.756 -0.1434 0.1366 0.0237 28246TIP3 H241313 4.991 0.840 2.787 0.0343 2.3442 0.7424 28247TIP3 OH241314 3.019 7.091 4.702 -1.0188 -0.0600 -0.2371 28247TIP3 H141315 2.998 7.056 4.789 1.2723 2.0244 1.3046 28247TIP3 H241316 3.107 7.057 4.684 -0.6040 1.2306 -0.7382 28248TIP3 OH241317 10.882 9.171 0.851 -0.3020 0.0525 -0.3327 28248TIP3 H141318 10.819 9.143 0.785 -0.6816 -0.1486 0.1043 28248TIP3 H241319 10.917 9.089 0.887 1.0346 0.1495 -1.3229 28249TIP3 OH241320 4.789 1.084 2.289 -0.3796 -0.1254 0.3682 28249TIP3 H141321 4.852 1.130 2.233 0.9031 -2.9982 -0.7518 28249TIP3 H241322 4.743 1.025 2.230 -1.1481 -1.0980 1.8688 28250TIP3 OH241323 3.254 6.531 4.287 -0.3079 -0.0746 -0.4057 28250TIP3 H141324 3.344 6.550 4.260 -0.9548 1.8920 -1.4037 28250TIP3 H241325 3.259 6.526 4.383 0.7057 1.2396 -0.3510 28251TIP3 OH241326 8.493 0.201 2.670 0.6439 0.3547 0.7359 28251TIP3 H141327 8.522 0.291 2.686 0.1179 0.5980 0.3629 28251TIP3 H241328 8.411 0.194 2.718 1.3704 -0.3826 1.9269 28252TIP3 OH241329 1.782 5.586 12.657 0.0235 -0.2563 -0.2942 28252TIP3 H141330 1.835 5.617 12.583 1.4787 1.1650 1.2634 28252TIP3 H241331 1.845 5.569 12.726 -1.4139 -0.3801 1.0306 28253TIP3 OH241332 0.320 0.302 1.335 0.1696 0.3653 0.3889 28253TIP3 H141333 0.305 0.213 1.301 -0.3994 0.2085 1.0233 28253TIP3 H241334 0.275 0.303 1.419 2.0251 0.5688 1.4290 28254TIP3 OH241335 10.790 9.881 2.993 -0.6452 0.0606 0.1021 28254TIP3 H141336 10.750 9.949 2.939 -0.6577 -0.1485 -0.1519 28254TIP3 H241337 10.881 9.877 2.964 -0.6719 -0.1095 0.0379 28255TIP3 OH241338 8.002 2.044 9.958 -0.2222 -0.2175 -0.1276 28255TIP3 H141339 8.062 2.001 9.896 1.4714 0.4509 0.9827 28255TIP3 H241340 8.032 2.015 10.044 1.1510 3.2179 0.7088 28256TIP3 OH241341 2.108 4.399 3.338 0.5134 0.3820 -0.4711 28256TIP3 H141342 2.176 4.340 3.370 0.8061 0.1173 -1.5322 28256TIP3 H241343 2.031 4.379 3.392 0.9951 -0.0094 0.0784 28257TIP3 OH241344 9.365 5.237 1.883 -0.2408 -0.1789 -0.5524 28257TIP3 H141345 9.319 5.306 1.931 -0.6612 0.0331 -1.2504 28257TIP3 H241346 9.449 5.276 1.859 -0.5724 0.1731 -1.1474 28258TIP3 OH241347 7.453 1.491 11.139 -0.4083 -0.1391 0.4558 28258TIP3 H141348 7.425 1.509 11.049 -0.2368 1.1719 0.6389 28258TIP3 H241349 7.390 1.538 11.193 0.3858 0.3682 0.9653 28259TIP3 OH241350 5.190 2.309 11.241 -0.0244 1.3179 -0.3517 28259TIP3 H141351 5.109 2.344 11.202 -0.2166 -0.4388 -1.6541 28259TIP3 H241352 5.258 2.333 11.179 -0.3086 -1.3684 -1.8347 28260TIP3 OH241353 6.950 6.901 13.479 -0.0758 0.4107 0.1288 28260TIP3 H141354 6.971 6.975 13.536 3.2321 1.2855 -1.9538 28260TIP3 H241355 7.032 6.852 13.472 -1.3143 -1.6574 -1.1190 28261TIP3 OH241356 11.497 5.183 11.826 1.0112 -0.2432 -0.0339 28261TIP3 H141357 11.517 5.275 11.845 1.1730 -0.2529 -0.1549 28261TIP3 H241358 11.449 5.153 11.903 1.3242 -0.1737 0.1917 28262TIP3 OH241359 10.238 4.358 12.692 -0.5251 0.2860 0.6485 28262TIP3 H141360 10.143 4.359 12.681 -0.4672 -0.7056 -0.0697 28262TIP3 H241361 10.270 4.418 12.625 -0.6060 0.0498 0.3961 28263TIP3 OH241362 8.701 10.675 0.761 0.0351 0.0669 0.0860 28263TIP3 H141363 8.671 10.737 0.695 1.4330 -0.3348 -0.9718 28263TIP3 H241364 8.792 10.699 0.778 0.6489 -1.7061 -0.4289 28264TIP3 OH241365 4.413 3.632 10.543 -0.2644 0.0663 -0.5134 28264TIP3 H141366 4.370 3.576 10.608 -1.0614 0.5765 -0.5766 28264TIP3 H241367 4.495 3.658 10.584 -1.7449 2.2565 1.3535 28265TIP3 OH241368 8.159 3.241 11.735 0.7718 0.0879 0.5315 28265TIP3 H141369 8.196 3.167 11.686 -0.0578 -0.3720 0.5741 28265TIP3 H241370 8.123 3.201 11.814 -2.2340 0.0194 -0.7046 28266TIP3 OH241371 4.934 0.722 2.379 0.1501 -0.4216 -0.2010 28266TIP3 H141372 4.879 0.753 2.307 -0.1844 0.7183 0.5023 28266TIP3 H241373 4.875 0.721 2.455 0.9481 0.3280 0.4589 28267TIP3 OH241374 3.756 11.459 0.265 0.0742 0.5052 0.1197 28267TIP3 H141375 3.746 11.364 0.264 -0.0041 0.4830 -2.0941 28267TIP3 H241376 3.850 11.473 0.255 0.5357 0.7470 3.4365 28268TIP3 OH241377 2.486 4.981 3.413 0.2782 0.0832 0.2541 28268TIP3 H141378 2.436 5.029 3.479 -0.2376 0.0900 -0.1418 28268TIP3 H241379 2.444 4.896 3.406 -0.0015 0.2689 -0.4488 28269TIP3 OH241380 1.154 2.616 12.393 0.1327 0.1741 -0.8717 28269TIP3 H141381 1.122 2.696 12.352 -3.0121 -2.2020 -3.6003 28269TIP3 H241382 1.204 2.572 12.325 -0.6774 -1.4693 -0.4677 28270TIP3 OH241383 4.147 8.629 11.290 -0.3629 -0.1376 0.1664 28270TIP3 H141384 4.129 8.640 11.383 -0.9467 -0.1122 0.0594 28270TIP3 H241385 4.233 8.588 11.286 -0.5444 -0.5845 0.7361 28271TIP3 OH241386 11.159 3.790 2.863 0.5414 -0.3190 -0.0573 28271TIP3 H141387 11.188 3.742 2.941 1.2997 0.8342 0.3915 28271TIP3 H241388 11.185 3.736 2.789 0.6715 -0.9702 0.4617 28272TIP3 OH241389 0.446 2.791 2.282 0.0507 -0.3443 0.2215 28272TIP3 H141390 0.472 2.709 2.240 0.6285 0.0564 -0.2231 28272TIP3 H241391 0.521 2.815 2.336 0.5603 0.7139 -0.9047 28273TIP3 OH241392 6.539 1.742 2.289 1.0451 -0.7516 -0.1011 28273TIP3 H141393 6.489 1.778 2.362 0.2368 0.0283 -1.0047 28273TIP3 H241394 6.485 1.671 2.255 1.9006 -1.8024 0.6831 28274TIP3 OH241395 11.390 1.028 1.932 -0.3408 0.5390 -0.2911 28274TIP3 H141396 11.296 1.012 1.922 -0.2341 -0.1003 -0.2819 28274TIP3 H241397 11.410 1.095 1.866 -0.7103 0.3158 -0.6356 28275TIP3 OH241398 1.793 10.479 3.097 0.4218 -0.4787 0.9056 28275TIP3 H141399 1.832 10.506 3.014 -0.3397 0.8996 0.9675 28275TIP3 H241400 1.858 10.420 3.137 1.3098 -0.2070 -0.1099 28276TIP3 OH241401 8.731 2.187 2.591 -0.4730 -0.2483 -0.2237 28276TIP3 H141402 8.800 2.223 2.536 -0.9483 0.6880 -0.2258 28276TIP3 H241403 8.680 2.263 2.619 -1.5219 -0.9175 -0.2424 28277TIP3 OH241404 0.226 5.162 4.330 0.6238 0.1480 0.2245 28277TIP3 H141405 0.150 5.111 4.305 0.2673 0.4691 0.6418 28277TIP3 H241406 0.233 5.231 4.264 2.8644 -2.1045 -2.1360 28278TIP3 OH241407 7.228 3.249 1.452 -0.1430 0.4443 0.3130 28278TIP3 H141408 7.210 3.165 1.410 -1.0282 0.0136 1.4979 28278TIP3 H241409 7.141 3.288 1.465 0.2283 1.3462 0.1793 28279TIP3 OH241410 1.879 8.852 4.107 0.1964 -0.5405 -0.3024 28279TIP3 H141411 1.789 8.824 4.093 -0.3701 0.8107 0.4378 28279TIP3 H241412 1.871 8.939 4.146 1.8088 -0.7638 0.6021 28280TIP3 OH241413 4.443 7.241 13.422 0.3677 0.1397 -0.1678 28280TIP3 H141414 4.356 7.267 13.391 1.3986 2.1386 -1.5709 28280TIP3 H241415 4.461 7.302 13.494 0.4513 -0.5792 0.4337 28281TIP3 OH241416 10.655 1.902 10.989 0.3687 -0.0565 0.0277 28281TIP3 H141417 10.624 1.946 10.910 1.5719 0.2825 -0.2816 28281TIP3 H241418 10.601 1.938 11.059 0.0202 0.4675 -0.4973 28282TIP3 OH241419 3.290 -0.001 11.183 0.0592 -0.2604 -0.5617 28282TIP3 H141420 3.360 0.057 11.154 -0.7793 0.9035 -0.3108 28282TIP3 H241421 3.240 -0.021 11.104 -0.0347 -0.1167 -0.5381 28283TIP3 OH241422 0.659 6.511 9.234 -0.1453 0.2553 -0.2852 28283TIP3 H141423 0.602 6.441 9.268 -1.4256 0.8086 -1.2191 28283TIP3 H241424 0.606 6.554 9.167 1.1988 1.1503 -0.7979 28284TIP3 OH241425 9.390 10.277 13.476 0.2127 0.0818 0.2332 28284TIP3 H141426 9.335 10.311 13.405 1.1473 2.8204 0.7378 28284TIP3 H241427 9.446 10.212 13.433 -0.6626 0.1372 -1.0720 28285TIP3 OH241428 2.134 10.208 13.551 -0.5109 0.3611 -0.0921 28285TIP3 H141429 2.117 10.115 13.537 1.4596 -0.2312 1.0648 28285TIP3 H241430 2.215 10.225 13.503 -0.0663 1.1091 0.8824 28286TIP3 OH241431 3.403 10.598 2.212 0.1149 -0.3504 0.2323 28286TIP3 H141432 3.318 10.560 2.235 0.6085 -1.2999 0.5823 28286TIP3 H241433 3.455 10.523 2.182 0.3219 0.4601 -1.5827 28287TIP3 OH241434 8.215 3.081 0.047 -0.1420 -0.3553 -0.1899 28287TIP3 H141435 8.162 3.019 -0.004 2.9528 -2.0443 -1.6302 28287TIP3 H241436 8.252 3.139 -0.019 -0.6477 1.2082 0.8586 28288TIP3 OH241437 3.733 1.632 0.548 -0.8079 0.3742 0.6684 28288TIP3 H141438 3.816 1.677 0.533 -0.6726 -0.0431 0.1392 28288TIP3 H241439 3.751 1.540 0.527 -1.1447 0.1121 1.4896 28289TIP3 OH241440 0.710 11.110 13.278 -0.0860 -0.2422 -0.8507 28289TIP3 H141441 0.802 11.083 13.279 -0.4869 -1.6348 -0.6413 28289TIP3 H241442 0.702 11.168 13.354 0.4498 -0.7252 -0.4178 28290TIP3 OH241443 3.227 9.636 12.829 0.1479 0.1287 0.4665 28290TIP3 H141444 3.204 9.623 12.921 0.3920 0.2201 0.5414 28290TIP3 H241445 3.318 9.608 12.822 -0.9261 -3.5723 -0.5759 28291TIP3 OH241446 8.483 5.898 3.239 -0.3534 0.2395 -0.5345 28291TIP3 H141447 8.542 5.942 3.178 -0.4658 1.1567 -0.0154 28291TIP3 H241448 8.487 5.806 3.215 3.4744 -0.2521 1.2348 28292TIP3 OH241449 10.912 4.402 1.129 0.1362 -0.0075 -0.6130 28292TIP3 H141450 10.876 4.420 1.042 1.3871 -0.3184 -1.2308 28292TIP3 H241451 10.919 4.306 1.133 0.1228 0.0063 -0.1841 28293TIP3 OH241452 8.365 6.659 4.228 -0.0369 0.5510 0.2520 28293TIP3 H141453 8.312 6.613 4.163 -0.1259 1.7104 -0.5282 28293TIP3 H241454 8.322 6.743 4.240 -0.6904 -0.0540 2.7257 28294TIP3 OH241455 6.507 1.705 0.428 -0.4171 -0.0730 -0.2654 28294TIP3 H141456 6.447 1.632 0.417 0.3356 -0.4758 -2.0636 28294TIP3 H241457 6.591 1.664 0.449 -0.3654 0.3824 0.4410 28295TIP3 OH241458 5.593 7.587 11.249 -0.7418 0.2167 0.0882 28295TIP3 H141459 5.588 7.673 11.207 -2.2413 1.1487 2.0353 28295TIP3 H241460 5.648 7.602 11.326 0.3077 -0.9837 -0.3959 28296TIP3 OH241461 8.764 6.311 9.227 -0.5769 0.4842 -0.0800 28296TIP3 H141462 8.696 6.279 9.286 -0.6081 -0.4336 -0.5930 28296TIP3 H241463 8.845 6.302 9.276 -0.6548 0.1663 -0.0074 28297TIP3 OH241464 0.513 3.638 2.886 0.0154 0.2342 0.3083 28297TIP3 H141465 0.442 3.589 2.927 1.9131 -1.1037 2.2421 28297TIP3 H241466 0.491 3.638 2.793 -2.0038 -0.9636 0.7143 28298TIP3 OH241467 7.311 6.299 3.956 0.0382 0.1788 -0.2040 28298TIP3 H141468 7.405 6.284 3.967 0.0664 0.3006 -0.2770 28298TIP3 H241469 7.273 6.278 4.041 -0.4523 -4.2142 -1.2447 28299TIP3 OH241470 3.448 0.864 9.329 -0.2024 -0.0394 -0.2521 28299TIP3 H141471 3.458 0.953 9.295 -1.8842 0.7505 1.1586 28299TIP3 H241472 3.453 0.873 9.424 -1.4676 -1.2792 -0.0283 28300TIP3 OH241473 10.324 2.623 2.554 -0.0823 0.2495 0.5172 28300TIP3 H141474 10.407 2.598 2.595 -0.3137 -0.2573 0.6792 28300TIP3 H241475 10.319 2.568 2.476 -1.1221 -1.0383 1.4599 28301TIP3 OH241476 7.705 8.451 2.172 -0.3180 -0.3993 0.4340 28301TIP3 H141477 7.658 8.520 2.126 -1.0823 -0.5193 1.0042 28301TIP3 H241478 7.702 8.478 2.264 0.5402 -0.5252 0.5008 28302TIP3 OH241479 0.912 9.543 13.167 -0.4264 -0.2840 -0.1499 28302TIP3 H141480 0.855 9.619 13.157 -0.1737 -0.1171 -0.3431 28302TIP3 H241481 0.990 9.564 13.115 0.9968 0.6607 2.1776 28303TIP3 OH241482 10.205 4.188 2.323 -0.1780 0.0849 0.0367 28303TIP3 H141483 10.119 4.152 2.346 0.4460 -1.2347 0.4244 28303TIP3 H241484 10.189 4.280 2.303 -1.7617 -0.2698 -0.4132 28304TIP3 OH241485 6.156 0.667 3.950 0.2939 -0.1972 -0.3473 28304TIP3 H141486 6.120 0.686 3.863 1.7791 -0.3777 -1.0349 28304TIP3 H241487 6.105 0.722 4.010 -1.7722 -1.1739 -1.1086 28305TIP3 OH241488 11.202 2.018 4.273 -0.7124 -0.3006 0.4393 28305TIP3 H141489 11.279 1.964 4.290 -1.5470 -1.5238 0.4345 28305TIP3 H241490 11.182 2.001 4.181 -1.7601 -1.0220 0.7907 28306TIP3 OH241491 7.667 5.658 11.373 0.0432 0.3727 0.9494 28306TIP3 H141492 7.757 5.691 11.373 0.8975 -1.4607 -2.5525 28306TIP3 H241493 7.673 5.570 11.411 -0.3840 0.4211 1.1402 28307TIP3 OH241494 8.844 3.810 2.876 0.7335 0.0672 -0.2994 28307TIP3 H141495 8.834 3.864 2.954 0.4553 0.5053 -0.6312 28307TIP3 H241496 8.797 3.858 2.808 -0.1112 -0.9295 -0.4415 28308TIP3 OH241497 4.332 1.686 3.167 0.1021 0.4243 0.1186 28308TIP3 H141498 4.337 1.675 3.262 0.5815 -0.7965 -0.0379 28308TIP3 H241499 4.245 1.655 3.143 -0.4559 1.7790 0.2662 28309TIP3 OH241500 3.274 0.359 0.496 -0.0033 0.1253 0.2730 28309TIP3 H141501 3.273 0.273 0.455 -0.1402 -0.3765 1.3024 28309TIP3 H241502 3.188 0.396 0.477 -1.2137 -1.2950 2.4839 28310TIP3 OH241503 3.079 5.250 8.352 -0.1083 0.1766 -0.1559 28310TIP3 H141504 3.058 5.330 8.401 -1.1647 -0.7271 0.9276 28310TIP3 H241505 3.175 5.244 8.356 -0.1597 0.0710 1.9586 28311TIP3 OH241506 4.708 4.460 5.278 -0.0857 0.6154 0.0725 28311TIP3 H141507 4.767 4.390 5.307 0.0339 0.4487 -0.5536 28311TIP3 H241508 4.708 4.523 5.350 -0.8339 -0.4044 1.0203 28312TIP3 OH241509 0.868 9.726 2.925 0.0346 -0.0108 1.1266 28312TIP3 H141510 0.910 9.641 2.940 -0.3792 -0.5327 -0.4527 28312TIP3 H241511 0.899 9.753 2.838 -0.0579 1.3309 1.4915 28313TIP3 OH241512 6.034 7.668 0.891 0.1303 0.3189 0.5590 28313TIP3 H141513 6.059 7.659 0.799 -1.7064 1.3808 -0.0857 28313TIP3 H241514 5.940 7.683 0.889 -0.4659 -2.2724 2.7813 28314TIP3 OH241515 1.213 0.610 11.940 0.0994 -0.5149 -0.3342 28314TIP3 H141516 1.215 0.516 11.960 -1.2064 -0.2405 1.3121 28314TIP3 H241517 1.291 0.625 11.888 1.1363 -2.2602 0.6128 28315TIP3 OH241518 5.460 1.246 4.482 -0.2636 -0.7601 -0.0554 28315TIP3 H141519 5.488 1.264 4.571 1.0724 -0.0048 -0.5978 28315TIP3 H241520 5.366 1.230 4.489 -0.0399 -1.5030 1.5807 28316TIP3 OH241521 3.474 8.832 4.361 -0.2557 -0.0893 -0.2765 28316TIP3 H141522 3.476 8.845 4.456 -0.3680 -0.0731 -0.2762 28316TIP3 H241523 3.401 8.771 4.347 1.4991 -2.3676 -0.0825 28317TIP3 OH241524 1.987 2.238 12.968 0.3768 -0.5991 -0.5131 28317TIP3 H141525 1.998 2.150 12.933 0.2699 -0.4747 -0.8649 28317TIP3 H241526 1.904 2.268 12.931 0.4559 -0.3166 -0.4643 28318TIP3 OH241527 8.527 3.427 1.541 -0.0947 -0.1188 0.4137 28318TIP3 H141528 8.505 3.389 1.456 -2.5364 0.0489 0.9147 28318TIP3 H241529 8.528 3.353 1.602 -0.1032 0.0013 0.5606 28319TIP3 OH241530 2.572 5.849 10.111 -0.3167 0.0489 -0.2648 28319TIP3 H141531 2.489 5.808 10.134 -0.0077 -0.7597 -0.5810 28319TIP3 H241532 2.619 5.783 10.060 1.2131 -0.1332 1.2797 28320TIP3 OH241533 4.717 6.983 12.889 -0.1912 0.0765 0.2204 28320TIP3 H141534 4.799 6.955 12.848 -0.9050 0.2681 -1.4261 28320TIP3 H241535 4.717 7.078 12.878 -0.0738 0.2258 1.3556 28321TIP3 OH241536 6.349 0.944 12.399 -0.0285 -0.2155 -0.1340 28321TIP3 H141537 6.427 0.890 12.413 -0.6105 -1.6009 -1.7652 28321TIP3 H241538 6.376 1.032 12.422 1.0201 -1.1194 2.5332 28322TIP3 OH241539 4.482 2.359 0.929 -0.3782 1.0299 0.0628 28322TIP3 H141540 4.531 2.423 0.981 0.2203 -0.0203 0.8238 28322TIP3 H241541 4.461 2.405 0.848 0.4660 2.0290 0.3946 28323TIP3 OH241542 2.304 5.307 11.181 -0.2600 -0.1824 -0.4961 28323TIP3 H141543 2.280 5.363 11.255 0.1733 -1.6099 0.7778 28323TIP3 H241544 2.368 5.358 11.131 -1.7673 1.4619 -0.8490 28324TIP3 OH241545 3.079 3.038 11.477 0.8116 0.0206 -0.0039 28324TIP3 H141546 3.099 2.945 11.472 1.6090 0.2360 -1.2695 28324TIP3 H241547 3.087 3.070 11.387 -0.1905 1.1726 0.2831 28325TIP3 OH241548 8.525 7.377 1.767 -0.1024 0.3855 -0.0379 28325TIP3 H141549 8.447 7.423 1.737 -0.8888 -0.2469 0.9489 28325TIP3 H241550 8.554 7.326 1.691 -0.1666 1.2387 -0.6492 28326TIP3 OH241551 10.900 1.602 0.132 0.5263 0.1399 0.0085 28326TIP3 H141552 10.846 1.554 0.195 1.1073 2.0749 2.1142 28326TIP3 H241553 10.962 1.537 0.099 0.3105 -0.9122 1.5820 28327TIP3 OH241554 10.656 0.734 0.640 -0.2083 0.2518 -0.1685 28327TIP3 H141555 10.598 0.700 0.572 -1.1255 0.0456 0.6800 28327TIP3 H241556 10.707 0.658 0.668 -1.5372 -0.2514 1.0190 28328TIP3 OH241557 5.795 4.036 2.886 -0.2719 -0.2055 0.2855 28328TIP3 H141558 5.709 4.006 2.916 -1.5694 2.1227 -0.7817 28328TIP3 H241559 5.826 3.967 2.828 -2.5591 -0.1358 -1.1520 28329TIP3 OH241560 2.757 5.852 8.725 0.0721 -0.6887 0.5100 28329TIP3 H141561 2.817 5.822 8.657 -0.1267 -0.1056 0.0716 28329TIP3 H241562 2.803 5.923 8.769 0.1387 -0.9651 0.8913 28330TIP3 OH241563 0.617 6.001 1.470 0.7737 0.0621 -0.4301 28330TIP3 H141564 0.596 6.016 1.378 0.1506 0.6104 -0.2079 28330TIP3 H241565 0.702 5.958 1.469 0.4740 -0.5276 -1.2875 28331TIP3 OH241566 7.401 4.159 2.378 0.3041 1.0874 0.0194 28331TIP3 H141567 7.372 4.197 2.461 -1.6897 -0.6200 0.1864 28331TIP3 H241568 7.364 4.216 2.311 -1.8631 0.1031 0.2808 28332TIP3 OH241569 3.604 4.040 2.203 0.4243 0.0329 0.6114 28332TIP3 H141570 3.581 4.008 2.116 -0.1268 0.4577 0.5883 28332TIP3 H241571 3.699 4.053 2.200 0.4110 0.0272 0.0810 28333TIP3 OH241572 1.902 11.020 11.977 -0.0606 -0.2033 0.1595 28333TIP3 H141573 1.910 11.062 12.063 -2.4862 -0.8837 0.7794 28333TIP3 H241574 1.903 11.092 11.915 2.1695 0.2797 0.6484 28334TIP3 OH241575 8.338 2.167 1.694 0.1490 -0.3583 0.6916 28334TIP3 H141576 8.425 2.157 1.732 0.8075 0.3353 -0.5848 28334TIP3 H241577 8.279 2.124 1.757 1.1184 1.1579 2.7496 28335TIP3 OH241578 1.313 11.407 10.039 -0.5242 -0.1362 0.1180 28335TIP3 H141579 1.258 11.335 10.009 -0.1020 -0.3890 -0.0588 28335TIP3 H241580 1.365 11.369 10.110 0.2369 -0.2189 -0.4738 28336TIP3 OH241581 7.218 8.247 11.444 -0.2309 0.2000 -0.0327 28336TIP3 H141582 7.236 8.307 11.371 0.9969 -1.2792 -1.0051 28336TIP3 H241583 7.245 8.161 11.411 -0.9816 -0.7283 1.6856 28337TIP3 OH241584 10.933 3.528 2.869 -0.2485 -0.6870 0.3517 28337TIP3 H141585 10.843 3.503 2.848 -0.8257 0.9974 0.7003 28337TIP3 H241586 10.929 3.556 2.961 0.7089 -0.9490 0.4772 28338TIP3 OH241587 2.237 0.717 12.736 -0.0823 0.4975 -0.9698 28338TIP3 H141588 2.209 0.651 12.799 -1.9529 0.2630 -2.0012 28338TIP3 H241589 2.332 0.705 12.730 -0.3566 -2.0552 -1.0795 28339TIP3 OH241590 0.901 2.605 12.648 0.2165 -0.2889 -0.1402 28339TIP3 H141591 0.965 2.665 12.686 0.9416 -0.4846 -1.0163 28339TIP3 H241592 0.881 2.544 12.719 0.9946 -0.2155 0.1520 28340TIP3 OH241593 10.700 7.280 1.717 -0.1151 0.2112 0.3893 28340TIP3 H141594 10.670 7.313 1.632 0.3043 0.4260 0.3235 28340TIP3 H241595 10.673 7.188 1.717 0.2667 0.0938 -0.1606 28341TIP3 OH241596 10.505 3.130 2.469 0.0407 0.5974 0.2901 28341TIP3 H141597 10.587 3.090 2.439 -0.8495 -2.7337 1.7799 28341TIP3 H241598 10.510 3.124 2.565 -1.6159 1.0298 0.4324 28342TIP3 OH241599 4.520 2.015 0.655 0.0148 0.4052 0.1395 28342TIP3 H141600 4.574 1.951 0.609 0.1521 1.2285 -0.8803 28342TIP3 H241601 4.457 2.045 0.589 0.8520 2.3546 0.1650 28343TIP3 OH241602 7.772 9.797 10.134 0.3813 -0.1799 0.3211 28343TIP3 H141603 7.711 9.868 10.152 1.4402 1.0690 -0.7783 28343TIP3 H241604 7.769 9.742 10.212 -0.2913 1.2130 1.3256 28344TIP3 OH241605 2.921 0.414 9.549 0.0612 -0.1072 -0.4293 28344TIP3 H141606 2.930 0.350 9.619 -0.5247 -0.3662 -0.5796 28344TIP3 H241607 3.001 0.407 9.498 -0.5437 -1.6922 -1.2310 28345TIP3 OH241608 0.127 2.298 10.435 -0.6993 0.3388 -0.5949 28345TIP3 H141609 0.039 2.333 10.427 -0.0141 3.0909 2.0568 28345TIP3 H241610 0.179 2.348 10.372 -0.5769 0.7108 -0.2057 28346TIP3 OH241611 9.321 8.586 2.424 -0.0252 0.0183 -0.1775 28346TIP3 H141612 9.231 8.615 2.410 0.3122 0.7845 -0.8481 28346TIP3 H241613 9.370 8.667 2.441 0.3330 -0.4958 1.4623 28347TIP3 OH241614 0.251 2.832 1.172 0.0922 0.1440 -0.2485 28347TIP3 H141615 0.306 2.843 1.249 -0.4533 1.2015 0.0022 28347TIP3 H241616 0.286 2.754 1.129 1.5415 0.5571 0.1163 28348TIP3 OH241617 3.263 10.107 1.297 1.1693 -0.1681 -0.1458 28348TIP3 H141618 3.237 10.151 1.217 -0.9535 1.3214 1.2630 28348TIP3 H241619 3.232 10.017 1.286 -1.1597 0.5631 -0.1755 28349TIP3 OH241620 0.013 11.124 11.969 0.0078 0.1497 -0.7558 28349TIP3 H141621 0.060 11.107 11.887 1.8820 0.7161 0.1439 28349TIP3 H241622 0.074 11.097 12.038 -0.3131 2.3725 0.5186 28350TIP3 OH241623 2.474 3.361 1.624 0.0716 0.1529 0.4493 28350TIP3 H141624 2.378 3.365 1.632 0.0564 -0.4883 0.6174 28350TIP3 H241625 2.494 3.425 1.555 -0.6164 -0.6700 -0.5576 28351TIP3 OH241626 10.434 7.363 1.836 -0.0255 0.4083 0.1210 28351TIP3 H141627 10.370 7.306 1.794 -0.5223 0.9936 0.0727 28351TIP3 H241628 10.438 7.332 1.927 0.1504 -0.0778 -0.0486 28352TIP3 OH241629 5.867 3.427 1.359 -0.0703 -0.3351 -0.2065 28352TIP3 H141630 5.817 3.346 1.355 1.4259 -1.2841 -0.0652 28352TIP3 H241631 5.812 3.491 1.313 -0.0169 -2.0905 -2.9440 28353TIP3 OH241632 7.417 0.859 0.847 0.6039 -0.0486 -0.0964 28353TIP3 H141633 7.398 0.787 0.908 -3.2299 -1.4694 -2.6049 28353TIP3 H241634 7.380 0.937 0.890 -0.7699 -0.7656 0.0979 28354TIP3 OH241635 4.486 1.811 12.524 0.2459 -0.7370 0.5088 28354TIP3 H141636 4.568 1.804 12.574 -1.0065 0.2775 2.8831 28354TIP3 H241637 4.418 1.786 12.587 -1.4004 0.0941 -0.8780 28355TIP3 OH241638 2.120 2.246 4.792 0.4106 0.1183 0.5826 28355TIP3 H141639 2.055 2.297 4.840 0.6146 -0.7103 1.8001 28355TIP3 H241640 2.178 2.212 4.860 -0.7371 -3.1792 0.1100 28356TIP3 OH241641 10.668 1.447 9.398 0.0318 -0.4228 -0.4092 28356TIP3 H141642 10.596 1.385 9.410 -0.6684 0.3957 -0.3278 28356TIP3 H241643 10.738 1.413 9.454 -0.6668 -0.6354 0.3518 28357TIP3 OH241644 7.755 0.284 0.345 -0.1457 -0.3246 -0.1991 28357TIP3 H141645 7.740 0.200 0.303 1.5863 -1.2088 0.8543 28357TIP3 H241646 7.840 0.313 0.311 -1.9706 2.5881 -2.9542 28358TIP3 OH241647 3.305 0.811 2.584 -0.2945 0.0836 0.2430 28358TIP3 H141648 3.362 0.806 2.661 -1.3920 1.6123 1.2167 28358TIP3 H241649 3.231 0.753 2.605 0.6274 -1.5666 -0.8372 28359TIP3 OH241650 10.334 4.743 9.518 -0.4504 -0.1578 -0.2995 28359TIP3 H141651 10.286 4.662 9.531 -0.6004 0.0695 0.6041 28359TIP3 H241652 10.270 4.803 9.480 -0.9182 0.1639 0.9585 28360TIP3 OH241653 5.413 9.890 13.424 -0.0204 0.4523 -0.4325 28360TIP3 H141654 5.439 9.981 13.438 -2.0043 0.6681 2.7654 28360TIP3 H241655 5.318 9.890 13.432 -0.1367 -1.8095 -1.0880 28361TIP3 OH241656 8.875 6.162 12.944 -0.3203 -0.1945 -0.6230 28361TIP3 H141657 8.911 6.250 12.946 0.1986 -0.4176 1.4882 28361TIP3 H241658 8.825 6.159 12.862 -1.8550 2.6432 0.0778 28362TIP3 OH241659 5.113 7.126 11.224 -0.3433 0.4049 0.3868 28362TIP3 H141660 5.090 7.045 11.270 -0.8794 0.5554 0.3908 28362TIP3 H241661 5.193 7.104 11.176 1.6791 0.9303 3.2598 28363TIP3 OH241662 1.400 5.252 9.455 -0.7157 0.0126 -0.0113 28363TIP3 H141663 1.448 5.185 9.406 0.6021 0.4288 0.6593 28363TIP3 H241664 1.372 5.208 9.535 -1.6461 -0.2823 -0.4873 28364TIP3 OH241665 10.367 5.297 1.197 -0.2899 -0.5629 -0.5219 28364TIP3 H141666 10.282 5.339 1.187 -1.0783 -1.7440 0.8344 28364TIP3 H241667 10.412 5.349 1.264 0.4499 0.5786 -1.8473 28365TIP3 OH241668 6.294 3.374 4.293 -0.8589 -0.0743 -0.4076 28365TIP3 H141669 6.376 3.406 4.257 -0.0123 0.5541 1.8627 28365TIP3 H241670 6.234 3.373 4.219 0.4896 1.9371 -1.6481 28366TIP3 OH241671 8.465 8.081 4.307 0.4376 0.6264 0.1505 28366TIP3 H141672 8.500 8.170 4.307 1.3062 0.3563 2.1497 28366TIP3 H241673 8.432 8.069 4.397 0.6641 -1.1768 0.0251 28367TIP3 OH241674 0.958 6.789 10.901 -0.1665 -0.7416 -0.2157 28367TIP3 H141675 0.983 6.786 10.808 1.6853 -0.9211 0.2483 28367TIP3 H241676 0.910 6.871 10.910 0.0810 -0.4642 -1.2365 28368TIP3 OH241677 1.854 4.354 4.104 -0.0333 -0.3006 -0.2476 28368TIP3 H141678 1.836 4.300 4.027 -0.9259 -0.0253 -0.2420 28368TIP3 H241679 1.853 4.443 4.071 0.4609 -0.2276 -0.0728 28369TIP3 OH241680 2.322 0.246 12.836 -0.5100 -0.2026 -0.2164 28369TIP3 H141681 2.297 0.227 12.745 -2.0774 2.2033 -0.3890 28369TIP3 H241682 2.252 0.207 12.889 -1.3505 1.0987 -0.3054 28370TIP3 OH241683 3.090 8.124 12.998 -0.1140 -0.1795 -1.0180 28370TIP3 H141684 3.104 8.030 13.007 -1.3683 -0.5849 -2.7751 28370TIP3 H241685 3.030 8.146 13.070 -0.3525 -0.8563 -1.0040 28371TIP3 OH241686 2.950 4.909 0.456 0.1797 0.3309 -0.2068 28371TIP3 H141687 2.882 4.924 0.391 -0.2303 0.6616 0.2922 28371TIP3 H241688 2.902 4.894 0.538 0.6578 -0.8282 -0.1104 28372TIP3 OH241689 7.743 4.008 2.683 0.2560 -0.8334 0.3361 28372TIP3 H141690 7.686 4.010 2.606 0.9771 -3.0883 -0.3446 28372TIP3 H241691 7.708 3.936 2.736 0.6240 -0.2274 1.4236 28373TIP3 OH241692 2.226 5.337 11.538 0.1432 0.2823 0.5228 28373TIP3 H141693 2.268 5.371 11.618 -0.0814 1.7376 0.0529 28373TIP3 H241694 2.246 5.402 11.471 -1.2923 0.0573 -0.1599 28374TIP3 OH241695 1.338 3.444 1.883 0.0849 0.1201 0.1223 28374TIP3 H141696 1.390 3.376 1.925 -1.1835 -1.6010 -0.9119 28374TIP3 H241697 1.301 3.401 1.806 -0.7662 2.0167 -0.6023 28375TIP3 OH241698 1.934 3.478 4.212 0.2833 0.2438 -0.6806 28375TIP3 H141699 1.841 3.456 4.224 0.9636 -2.9542 -0.3052 28375TIP3 H241700 1.960 3.521 4.293 -0.6651 0.4252 -0.4611 28376TIP3 OH241701 0.236 6.402 11.096 -0.0284 0.0149 -0.1624 28376TIP3 H141702 0.242 6.468 11.027 -0.6000 0.6761 0.3998 28376TIP3 H241703 0.284 6.327 11.062 -0.9402 0.0494 -1.5845 28377TIP3 OH241704 5.329 7.083 0.387 -0.4548 0.0815 0.4849 28377TIP3 H141705 5.405 7.025 0.383 -2.0997 -2.1284 -0.3015 28377TIP3 H241706 5.364 7.165 0.423 2.3670 -0.6765 -0.2877 28378TIP3 OH241707 5.154 5.204 8.736 -0.0227 -1.0917 -0.7767 28378TIP3 H141708 5.175 5.222 8.828 -0.7402 -1.4537 -0.5345 28378TIP3 H241709 5.232 5.231 8.688 -0.2318 0.6618 -0.2299 28379TIP3 OH241710 0.333 7.555 12.835 -0.1942 -0.1597 -0.1100 28379TIP3 H141711 0.409 7.589 12.881 0.5157 -0.9774 -0.6634 28379TIP3 H241712 0.258 7.586 12.887 0.5083 0.5118 0.5254 28380TIP3 OH241713 10.722 6.127 13.232 -0.3216 0.4439 -0.0329 28380TIP3 H141714 10.763 6.056 13.183 0.9423 1.2328 -0.1728 28380TIP3 H241715 10.693 6.189 13.165 0.1408 0.8664 0.1566 28381TIP3 OH241716 10.510 3.911 1.540 -0.2163 0.2598 -0.4179 28381TIP3 H141717 10.464 3.995 1.529 0.7344 0.8068 -0.3591 28381TIP3 H241718 10.483 3.880 1.626 0.1070 0.9536 -0.0565 28382TIP3 OH241719 7.535 2.352 1.824 0.0407 0.4382 0.3886 28382TIP3 H141720 7.541 2.423 1.761 -0.9143 0.7896 0.6857 28382TIP3 H241721 7.442 2.334 1.832 0.1846 0.0145 1.2749 28383TIP3 OH241722 5.917 7.866 3.405 -0.5577 -0.4051 -0.1201 28383TIP3 H141723 5.941 7.920 3.481 -1.2602 -1.8692 1.2063 28383TIP3 H241724 5.842 7.911 3.366 -0.1492 0.4002 -0.0069 28384TIP3 OH241725 4.770 8.658 11.588 -0.2779 -0.9455 -0.6693 28384TIP3 H141726 4.855 8.666 11.633 -1.2795 -0.3818 1.2227 28384TIP3 H241727 4.784 8.588 11.524 2.0917 0.2537 -1.6208 28385TIP3 OH241728 11.028 0.737 1.383 -0.5977 0.0274 0.2919 28385TIP3 H141729 10.943 0.751 1.340 -0.5580 0.1996 0.2694 28385TIP3 H241730 11.015 0.771 1.472 -0.0666 1.5715 -0.1868 28386TIP3 OH241731 10.748 5.247 2.779 0.0334 0.0482 -0.0163 28386TIP3 H141732 10.812 5.209 2.839 1.9258 1.9794 -0.6802 28386TIP3 H241733 10.800 5.278 2.704 -2.0982 -1.4050 -2.2849 28387TIP3 OH241734 0.843 5.646 2.046 -0.4194 -0.2860 0.1630 28387TIP3 H141735 0.818 5.723 1.996 -0.3996 0.2267 0.9393 28387TIP3 H241736 0.939 5.648 2.049 -0.4570 0.9235 2.1023 28388TIP3 OH241737 10.941 3.083 13.415 -0.3359 0.6949 -0.0465 28388TIP3 H141738 10.982 3.123 13.491 0.1227 0.4501 -0.1631 28388TIP3 H241739 10.850 3.068 13.442 -0.5031 1.7550 0.0135 28389TIP3 OH241740 10.589 10.480 2.500 0.0045 0.1486 0.6528 28389TIP3 H141741 10.630 10.531 2.570 0.8663 -0.6442 0.7450 28389TIP3 H241742 10.619 10.521 2.419 -0.2075 0.4631 0.7293 28390TIP3 OH241743 6.759 2.271 4.192 -0.1808 -0.4790 -0.1495 28390TIP3 H141744 6.824 2.341 4.184 1.3141 -1.9338 -1.5738 28390TIP3 H241745 6.675 2.316 4.180 0.7148 1.0903 -1.0269 28391TIP3 OH241746 9.120 7.230 2.282 -0.5384 -0.9295 0.1219 28391TIP3 H141747 9.027 7.242 2.303 -0.1458 -0.3004 1.6270 28391TIP3 H241748 9.148 7.158 2.338 0.5723 0.8781 2.0533 28392TIP3 OH241749 7.785 9.912 9.552 -0.1488 0.1504 0.0709 28392TIP3 H141750 7.853 9.846 9.566 -0.1351 0.2265 0.3728 28392TIP3 H241751 7.706 9.873 9.589 -0.4690 -0.2826 -1.0049 28393TIP3 OH241752 9.543 0.046 9.103 0.7571 -0.4423 -0.0896 28393TIP3 H141753 9.488 0.100 9.160 0.1645 -1.1939 0.0581 28393TIP3 H241754 9.584 0.109 9.043 0.0153 0.1681 0.0271 28394TIP3 OH241755 1.655 0.415 13.120 -0.3912 0.9279 -0.5313 28394TIP3 H141756 1.641 0.500 13.161 0.3840 1.2874 -0.9793 28394TIP3 H241757 1.573 0.396 13.075 -0.8291 1.0829 0.1911 28395TIP3 OH241758 1.311 3.348 10.050 -0.1996 -0.4976 -0.0457 28395TIP3 H141759 1.234 3.311 10.095 -0.2747 -0.7001 -0.3390 28395TIP3 H241760 1.281 3.432 10.017 0.1821 0.1810 1.2618 28396TIP3 OH241761 6.171 2.695 10.159 0.1571 -0.5420 0.1732 28396TIP3 H141762 6.179 2.774 10.211 1.6850 -0.1344 -0.6122 28396TIP3 H241763 6.177 2.724 10.068 -0.6298 -1.4244 -0.1853 28397TIP3 OH241764 0.362 1.423 9.962 -0.4368 -0.1651 0.4855 28397TIP3 H141765 0.326 1.390 9.880 1.8288 0.6008 -0.8885 28397TIP3 H241766 0.416 1.497 9.937 0.0035 0.3545 2.7373 28398TIP3 OH241767 8.811 0.762 12.265 0.0578 -0.1352 -0.0196 28398TIP3 H141768 8.855 0.707 12.331 -0.5146 0.0864 0.5601 28398TIP3 H241769 8.817 0.711 12.184 1.1202 -0.2397 0.1027 28399TIP3 OH241770 9.833 6.041 2.498 0.2839 -0.0607 0.0115 28399TIP3 H141771 9.831 6.080 2.410 -0.0702 2.2084 0.9772 28399TIP3 H241772 9.926 6.021 2.512 0.4589 0.3025 -0.5735 28400TIP3 OH241773 7.390 3.287 0.215 -0.0788 0.4362 0.0251 28400TIP3 H141774 7.344 3.370 0.225 -1.1958 -0.0328 -0.9343 28400TIP3 H241775 7.479 3.304 0.247 -0.2906 1.9852 -0.1473 28401TIP3 OH241776 2.088 10.563 1.946 -0.4128 0.3427 0.2304 28401TIP3 H141777 2.183 10.575 1.941 -0.3497 -0.2253 0.0163 28401TIP3 H241778 2.070 10.548 2.039 -0.1752 -0.4951 0.1453 28402TIP3 OH241779 10.603 6.590 10.907 1.6527 0.4007 0.4917 28402TIP3 H141780 10.586 6.683 10.922 -2.3921 0.1628 -1.3507 28402TIP3 H241781 10.622 6.583 10.814 -1.3336 -0.7951 -0.1503 28403TIP3 OH241782 0.081 8.511 11.762 -0.3784 -0.1409 0.3367 28403TIP3 H141783 0.143 8.487 11.692 -1.2230 -0.6082 -0.2688 28403TIP3 H241784 0.132 8.569 11.819 -0.0835 1.5235 -1.4808 28404TIP3 OH241785 6.337 5.053 9.003 -0.1920 -0.2453 0.2231 28404TIP3 H141786 6.259 5.008 9.036 -0.4983 -0.9372 -1.3223 28404TIP3 H241787 6.335 5.038 8.908 0.6427 1.5907 -0.1419 28405TIP3 OH241788 2.661 10.079 4.166 -0.2383 0.0262 0.2737 28405TIP3 H141789 2.720 10.063 4.092 0.4629 -0.4554 0.9177 28405TIP3 H241790 2.719 10.105 4.237 -0.9287 0.7381 0.5878 28406TIP3 OH241791 8.486 5.099 2.136 -0.3043 -0.0771 0.0783 28406TIP3 H141792 8.541 5.175 2.158 -0.3928 0.1637 -0.5136 28406TIP3 H241793 8.473 5.054 2.219 1.2941 -0.4715 0.1420 28407TIP3 OH241794 5.466 7.630 10.402 -0.4115 -0.0859 0.1324 28407TIP3 H141795 5.456 7.584 10.485 0.5272 -0.1651 0.2093 28407TIP3 H241796 5.453 7.563 10.335 0.5995 -0.3949 0.2407 28408TIP3 OH241797 10.150 11.095 2.330 -0.1325 -0.3820 -0.1153 28408TIP3 H141798 10.187 11.070 2.245 0.8443 -0.6271 0.3593 28408TIP3 H241799 10.075 11.149 2.309 -0.8502 -1.7151 -1.1638 28409TIP3 OH241800 1.916 8.465 11.470 -0.8964 0.3114 0.0589 28409TIP3 H141801 1.894 8.557 11.484 1.0226 0.7762 0.3915 28409TIP3 H241802 1.855 8.435 11.403 -1.9303 1.6582 0.3634 28410TIP3 OH241803 7.664 7.841 10.567 0.2773 -0.0210 -0.1987 28410TIP3 H141804 7.619 7.922 10.544 0.0297 0.1339 0.7714 28410TIP3 H241805 7.631 7.820 10.654 1.3227 -0.4507 0.1072 28411TIP3 OH241806 11.414 9.463 11.903 -0.0680 0.1669 0.2016 28411TIP3 H141807 11.428 9.448 11.809 0.6922 -1.4258 0.5453 28411TIP3 H241808 11.492 9.511 11.931 0.2834 -0.4146 0.2403 28412TIP3 OH241809 6.597 6.057 10.026 0.1534 -0.8649 0.2883 28412TIP3 H141810 6.540 6.095 10.093 -2.2087 0.1713 -2.1345 28412TIP3 H241811 6.544 5.989 9.984 0.7794 -0.1517 -1.7918 28413TIP3 OH241812 0.896 6.506 2.778 -0.0299 -0.5167 0.1926 28413TIP3 H141813 0.874 6.451 2.853 -0.8575 0.6944 0.8912 28413TIP3 H241814 0.812 6.545 2.752 0.3247 -0.5290 -1.0651 28414TIP3 OH241815 10.297 11.589 2.718 -0.0144 -0.0224 0.2215 28414TIP3 H141816 10.261 11.500 2.712 -0.9749 0.4751 -2.4859 28414TIP3 H241817 10.221 11.645 2.730 0.3813 0.6054 -0.1731 28415TIP3 OH241818 1.704 4.592 0.273 0.5295 -0.1288 -0.0565 28415TIP3 H141819 1.675 4.517 0.222 2.0789 -0.6495 -0.2405 28415TIP3 H241820 1.788 4.564 0.310 -0.8771 -0.1254 3.5382 28416TIP3 OH241821 2.039 3.432 1.187 0.2172 0.4748 -0.3586 28416TIP3 H141822 1.966 3.376 1.161 0.9044 -0.3321 -0.5940 28416TIP3 H241823 2.000 3.498 1.245 -1.3271 2.0914 -3.0080 28417TIP3 OH241824 9.834 7.803 5.021 -0.1832 -0.0166 -0.5739 28417TIP3 H141825 9.852 7.894 4.998 -1.3135 0.4429 0.2641 28417TIP3 H241826 9.894 7.784 5.093 0.4030 -0.1148 -1.0737 28418TIP3 OH241827 2.879 8.157 10.847 0.1557 0.3348 -0.1388 28418TIP3 H141828 2.957 8.154 10.792 2.1921 -2.4903 2.5918 28418TIP3 H241829 2.840 8.070 10.838 -2.0812 1.3071 -0.4863 28419TIP3 OH241830 5.636 3.537 9.151 0.0536 -0.4125 -0.5024 28419TIP3 H141831 5.664 3.535 9.059 -2.0796 -2.4614 -1.2154 28419TIP3 H241832 5.696 3.478 9.196 1.0451 0.5217 -0.5603 28420TIP3 OH241833 11.183 4.870 3.278 0.0995 0.1100 -0.1314 28420TIP3 H141834 11.100 4.861 3.230 0.5968 -0.9446 -0.8270 28420TIP3 H241835 11.184 4.961 3.307 -0.0550 0.9147 -2.4304 28421TIP3 OH241836 9.118 4.766 13.430 0.2892 -0.0478 0.2079 28421TIP3 H141837 9.070 4.701 13.482 -0.8560 1.7242 1.5024 28421TIP3 H241838 9.195 4.788 13.483 1.2439 -1.0719 -0.7158 28422TIP3 OH241839 0.872 4.462 11.997 0.0218 0.0108 -0.1690 28422TIP3 H141840 0.921 4.465 11.915 -0.3709 1.9948 -0.3753 28422TIP3 H241841 0.852 4.369 12.009 1.5420 -0.5255 -1.4238 28423TIP3 OH241842 10.813 1.228 3.297 -0.3264 -0.3318 0.3018 28423TIP3 H141843 10.744 1.247 3.361 -1.0841 0.1550 -0.6294 28423TIP3 H241844 10.831 1.134 3.309 -1.2715 -0.5057 0.4510 28424TIP3 OH241845 2.516 6.904 12.314 -0.4387 0.0921 0.2844 28424TIP3 H141846 2.551 6.839 12.252 0.2638 1.1085 -0.4117 28424TIP3 H241847 2.585 6.915 12.378 0.1856 1.4319 -0.5830 28425TIP3 OH241848 11.567 11.045 9.083 -0.0173 0.0519 0.6887 28425TIP3 H141849 11.520 10.973 9.042 1.1715 -0.5949 0.4375 28425TIP3 H241850 11.594 11.011 9.168 1.4859 -0.1951 0.1353 28426TIP3 OH241851 8.866 10.124 0.989 -0.7035 -0.2285 0.1695 28426TIP3 H141852 8.942 10.118 0.932 0.2751 -1.0134 1.4832 28426TIP3 H241853 8.791 10.114 0.931 0.1358 1.4196 -1.2789 28427TIP3 OH241854 4.302 6.989 2.525 0.3483 -0.5053 0.3698 28427TIP3 H141855 4.355 7.068 2.510 0.4149 -0.4843 0.7013 28427TIP3 H241856 4.348 6.920 2.477 0.8052 -0.5322 0.8338 28428TIP3 OH241857 4.571 10.395 3.685 -0.1571 -0.0636 -0.0943 28428TIP3 H141858 4.539 10.396 3.776 -1.8932 0.8440 -0.6591 28428TIP3 H241859 4.511 10.335 3.640 -1.3153 1.8382 -1.2415 28429TIP3 OH241860 2.424 5.490 12.729 -1.1254 0.0191 0.6295 28429TIP3 H141861 2.414 5.584 12.742 0.9074 0.0954 2.1441 28429TIP3 H241862 2.385 5.450 12.808 0.5370 -0.2047 1.3825 28430TIP3 OH241863 8.960 4.049 8.988 0.4093 -0.2521 -0.1722 28430TIP3 H141864 8.952 3.954 8.997 -1.7151 -0.0814 0.2547 28430TIP3 H241865 8.977 4.081 9.076 -0.4146 -0.1245 -0.0557 28431TIP3 OH241866 11.649 9.683 11.158 0.2498 0.1117 0.9800 28431TIP3 H141867 11.632 9.598 11.198 -1.2624 0.0337 0.2190 28431TIP3 H241868 11.563 9.720 11.141 0.7623 0.1639 -2.0913 28432TIP3 OH241869 1.806 4.921 3.970 0.1891 0.7625 -0.7851 28432TIP3 H141870 1.880 4.961 4.017 -0.1160 0.5473 -0.1035 28432TIP3 H241871 1.840 4.900 3.884 0.6718 1.4849 -0.7807 28433TIP3 OH241872 8.383 1.052 12.532 0.7586 -0.2015 0.1931 28433TIP3 H141873 8.473 1.081 12.547 0.8813 -0.0046 -0.8144 28433TIP3 H241874 8.366 0.987 12.600 1.7328 -0.3728 0.2775 28434TIP3 OH241875 0.309 4.121 12.832 0.6639 -0.1347 0.9425 28434TIP3 H141876 0.252 4.117 12.909 -1.3949 2.0244 -0.3727 28434TIP3 H241877 0.331 4.213 12.823 0.7165 -0.3201 -1.1699 28435TIP3 OH241878 7.580 1.775 11.574 0.3475 -0.0637 0.0109 28435TIP3 H141879 7.645 1.842 11.592 -0.4450 0.0596 2.9667 28435TIP3 H241880 7.496 1.819 11.587 -0.2370 -1.0740 -0.2222 28436TIP3 OH241881 1.346 3.483 10.977 -0.6084 -0.5872 -0.0556 28436TIP3 H141882 1.330 3.575 10.998 0.7142 0.1928 -2.1226 28436TIP3 H241883 1.440 3.471 10.989 -0.2010 -0.7380 -2.7661 28437TIP3 OH241884 2.745 4.714 2.192 0.1668 -0.4961 0.7912 28437TIP3 H141885 2.761 4.807 2.180 1.4088 -0.7621 0.2127 28437TIP3 H241886 2.729 4.681 2.104 -0.0054 -0.8721 0.9613 28438TIP3 OH241887 5.941 11.379 12.575 0.0888 0.1090 -0.3111 28438TIP3 H141888 5.989 11.377 12.658 0.6777 1.3375 -0.5951 28438TIP3 H241889 5.852 11.354 12.599 0.1581 0.8230 0.7918 28439TIP3 OH241890 11.193 4.400 3.851 0.1218 0.2215 0.2185 28439TIP3 H141891 11.176 4.316 3.809 -1.4274 0.5290 0.1994 28439TIP3 H241892 11.209 4.377 3.943 -2.9227 0.0565 0.8147 28440TIP3 OH241893 8.325 7.792 1.658 -0.1193 -0.0832 0.4979 28440TIP3 H141894 8.388 7.831 1.719 0.8426 2.1055 -1.7328 28440TIP3 H241895 8.362 7.808 1.571 -2.2541 -1.5638 -0.7804 28441TIP3 OH241896 6.475 6.587 1.093 -0.1847 0.0251 -0.3087 28441TIP3 H141897 6.441 6.529 1.025 1.0024 -0.2961 -0.6473 28441TIP3 H241898 6.569 6.592 1.076 -0.1643 1.5615 0.0807 28442TIP3 OH241899 2.951 8.170 1.540 -0.4270 0.0781 0.0486 28442TIP3 H141900 2.888 8.241 1.531 -2.7031 -1.7304 0.7352 28442TIP3 H241901 3.004 8.195 1.616 -0.4979 1.4825 -0.3366 28443TIP3 OH241902 11.540 2.425 11.073 0.1987 0.1580 0.5699 28443TIP3 H141903 11.540 2.437 11.168 1.2011 2.0583 0.3707 28443TIP3 H241904 11.631 2.436 11.048 -0.0326 -0.5122 -0.6247 28444TIP3 OH241905 9.193 0.938 10.415 -0.4112 -0.0133 0.3582 28444TIP3 H141906 9.129 0.898 10.356 0.8075 -0.4327 -0.7229 28444TIP3 H241907 9.183 1.032 10.400 -0.2055 -0.1091 -0.4304 28445TIP3 OH241908 9.340 4.055 10.280 1.1067 -0.3413 -0.1637 28445TIP3 H141909 9.257 4.044 10.325 1.9345 0.1120 1.5772 28445TIP3 H241910 9.345 3.981 10.219 -0.6837 -0.1845 -0.5475 28446TIP3 OH241911 1.333 7.348 0.346 -0.2757 0.3012 0.0356 28446TIP3 H141912 1.357 7.371 0.436 2.0377 -3.0556 0.4743 28446TIP3 H241913 1.280 7.421 0.316 0.3362 2.4085 3.5075 28447TIP3 OH241914 1.243 1.216 5.194 -1.1193 0.2662 -0.0792 28447TIP3 H141915 1.235 1.201 5.288 -2.6807 -0.5326 -0.2935 28447TIP3 H241916 1.321 1.168 5.167 -1.2458 -0.3544 0.6522 28448TIP3 OH241917 6.175 4.761 3.854 -0.3928 0.1135 -0.2253 28448TIP3 H141918 6.159 4.846 3.813 0.4930 0.0255 -0.7750 28448TIP3 H241919 6.197 4.781 3.944 -0.7148 0.4290 -0.2141 28449TIP3 OH241920 1.050 1.463 3.228 -0.3285 0.4621 0.0192 28449TIP3 H141921 1.107 1.421 3.163 -1.1590 -1.2884 0.3650 28449TIP3 H241922 1.061 1.409 3.307 -1.4212 0.9178 0.4955 28450TIP3 OH241923 2.583 4.532 1.432 0.5398 0.0268 0.2480 28450TIP3 H141924 2.649 4.575 1.378 3.1577 -0.0819 3.0563 28450TIP3 H241925 2.540 4.469 1.374 0.8347 2.1264 -2.4226 28451TIP3 OH241926 7.172 6.842 13.191 -0.0389 0.7725 -0.7747 28451TIP3 H141927 7.216 6.769 13.234 -1.3358 0.0949 -0.5408 28451TIP3 H241928 7.193 6.918 13.245 -0.5610 0.1616 0.3188 28452TIP3 OH241929 5.613 1.446 0.008 0.1059 -0.5861 0.0550 28452TIP3 H141930 5.577 1.426 0.094 -0.0749 1.9273 0.6351 28452TIP3 H241931 5.702 1.410 0.010 0.0545 -0.6890 1.2169 28453TIP3 OH241932 4.839 5.880 0.922 -0.2139 -0.0089 -0.5579 28453TIP3 H141933 4.910 5.917 0.975 -0.8096 1.4719 -0.7346 28453TIP3 H241934 4.807 5.955 0.871 -1.5403 -0.7745 -0.8764 28454TIP3 OH241935 10.819 6.999 1.111 0.4837 0.9688 -0.0811 28454TIP3 H141936 10.838 6.927 1.172 -1.3100 0.3073 -0.2090 28454TIP3 H241937 10.771 7.063 1.164 -0.3356 0.7814 -0.5750 28455TIP3 OH241938 8.993 4.832 2.935 0.2097 -0.2884 0.2400 28455TIP3 H141939 8.897 4.836 2.926 0.2100 -1.3405 -0.3389 28455TIP3 H241940 9.019 4.923 2.951 -0.6137 0.5241 -2.5136 28456TIP3 OH241941 10.162 1.200 11.092 -0.1225 -0.2486 0.0989 28456TIP3 H141942 10.096 1.266 11.114 -1.3817 -0.9379 -1.4151 28456TIP3 H241943 10.228 1.249 11.042 0.4396 0.3924 1.4057 28457TIP3 OH241944 1.348 6.857 2.954 0.0996 0.2319 0.7529 28457TIP3 H141945 1.337 6.848 3.049 0.8678 -1.6158 0.7060 28457TIP3 H241946 1.262 6.836 2.918 -0.3109 1.3613 1.0436 28458TIP3 OH241947 1.726 9.474 13.185 0.0458 0.2197 0.8996 28458TIP3 H141948 1.820 9.488 13.179 -0.1524 1.3643 0.1047 28458TIP3 H241949 1.705 9.489 13.278 0.3923 1.8664 0.7505 28459TIP3 OH241950 10.632 0.658 3.102 0.3332 -0.0818 0.2349 28459TIP3 H141951 10.601 0.570 3.082 -1.9402 0.9060 -1.0154 28459TIP3 H241952 10.561 0.698 3.152 1.0271 1.2540 0.2121 28460TIP3 OH241953 9.475 2.898 3.255 0.2769 -0.4541 -0.2968 28460TIP3 H141954 9.570 2.902 3.265 0.2271 -0.0092 0.0546 28460TIP3 H241955 9.461 2.845 3.177 0.8296 -0.2144 -0.5647 28461TIP3 OH241956 0.592 4.777 3.439 0.0108 0.2603 -0.5706 28461TIP3 H141957 0.581 4.868 3.409 0.7378 0.2564 -0.8750 28461TIP3 H241958 0.621 4.786 3.531 -0.2147 0.3287 -0.5063 28462TIP3 OH241959 10.321 4.826 13.267 -0.2573 -0.3657 -0.8575 28462TIP3 H141960 10.400 4.798 13.313 -1.0742 -1.9438 -0.3377 28462TIP3 H241961 10.265 4.863 13.336 -1.1947 -2.0785 -0.6528 28463TIP3 OH241962 1.643 4.171 9.674 -0.1580 -0.6799 -0.8738 28463TIP3 H141963 1.550 4.151 9.679 -0.1963 -0.7461 -1.6753 28463TIP3 H241964 1.685 4.087 9.655 0.2388 -0.9381 0.9590 28464TIP3 OH241965 0.335 9.845 0.759 0.6733 0.1570 0.5968 28464TIP3 H141966 0.266 9.856 0.824 0.6710 -0.7093 0.7617 28464TIP3 H241967 0.397 9.916 0.776 -0.4335 1.2798 0.0864 28465TIP3 OH241968 3.841 1.213 3.857 -0.4163 -0.4880 1.1603 28465TIP3 H141969 3.766 1.158 3.835 -1.4354 1.8943 -2.0648 28465TIP3 H241970 3.908 1.189 3.793 -1.2628 2.4865 -1.0671 28466TIP3 OH241971 4.328 5.925 12.874 -0.1961 -0.3497 -0.3776 28466TIP3 H141972 4.399 5.978 12.837 0.0994 0.1250 0.8275 28466TIP3 H241973 4.340 5.839 12.834 -0.0170 0.1856 -1.5231 28467TIP3 OH241974 9.137 1.088 3.070 0.0133 -0.6442 0.0891 28467TIP3 H141975 9.063 1.145 3.091 0.3361 -0.6760 1.4136 28467TIP3 H241976 9.201 1.146 3.029 -1.1038 -0.8110 -2.0654 28468TIP3 OH241977 9.474 2.736 3.026 0.0900 -0.1493 0.4164 28468TIP3 H141978 9.437 2.786 2.953 -2.2426 0.3092 1.8298 28468TIP3 H241979 9.555 2.699 2.990 -0.3871 0.9719 -2.0408 28469TIP3 OH241980 6.693 5.544 11.437 0.0272 0.1475 0.2339 28469TIP3 H141981 6.755 5.496 11.492 -0.1993 0.5503 0.8494 28469TIP3 H241982 6.747 5.579 11.366 0.2464 -0.7292 -0.0379 28470TIP3 OH241983 4.609 1.733 3.080 0.3431 0.5593 -0.3417 28470TIP3 H141984 4.601 1.814 3.131 1.0588 0.9095 -0.7706 28470TIP3 H241985 4.519 1.701 3.073 0.1986 0.5969 0.9730 28471TIP3 OH241986 11.481 1.955 13.573 -0.0868 -0.2559 0.6073 28471TIP3 H141987 11.439 1.979 13.491 0.2928 1.6879 0.9317 28471TIP3 H241988 11.575 1.962 13.555 -0.0023 0.4364 1.2426 28472TIP3 OH241989 9.741 1.088 10.167 0.3416 0.4659 0.3043 28472TIP3 H141990 9.832 1.109 10.190 1.4185 -1.5844 -1.6538 28472TIP3 H241991 9.727 1.000 10.202 -0.2195 0.0072 -0.9923 28473TIP3 OH241992 0.406 9.951 11.634 0.1079 -0.3968 -0.4994 28473TIP3 H141993 0.408 9.873 11.578 1.9140 -2.2579 1.9236 28473TIP3 H241994 0.492 9.991 11.622 0.0198 -0.0619 -0.0291 28474TIP3 OH241995 0.128 7.433 1.015 -0.6512 -0.0381 0.2198 28474TIP3 H141996 0.151 7.345 0.985 -1.1530 0.1271 -0.6824 28474TIP3 H241997 0.102 7.421 1.106 1.2338 -0.5064 0.7446 28475TIP3 OH241998 2.108 4.178 1.593 -0.3099 -0.0784 -0.2588 28475TIP3 H141999 2.036 4.120 1.568 0.9064 -0.8987 -2.0954 28475TIP3 H242000 2.158 4.191 1.512 2.0936 -0.2567 1.0917 28476TIP3 OH242001 9.134 3.982 2.409 0.1223 0.9207 0.2771 28476TIP3 H142002 9.122 3.890 2.431 -2.3811 0.9647 -0.5723 28476TIP3 H242003 9.165 3.982 2.318 -0.0781 0.9313 0.2095 28477TIP3 OH242004 4.397 5.514 12.013 0.4346 -0.0421 -0.0559 28477TIP3 H142005 4.454 5.548 11.944 0.5269 -0.4553 -0.1819 28477TIP3 H242006 4.433 5.428 12.035 0.2930 0.0054 0.3755 28478TIP3 OH242007 0.035 11.569 3.338 -0.0900 0.3371 0.7189 28478TIP3 H142008 0.102 11.512 3.300 -0.0185 1.8637 -1.6339 28478TIP3 H242009 -0.047 11.540 3.299 -0.0355 1.8384 -0.6054 28479TIP3 OH242010 7.107 3.833 3.756 0.0205 0.2526 0.3043 28479TIP3 H142011 7.071 3.910 3.801 -1.6577 -0.1171 -0.3286 28479TIP3 H242012 7.075 3.758 3.806 0.2092 -0.0870 -0.0774 28480TIP3 OH242013 6.528 9.550 10.576 0.2548 -0.8174 -0.1173 28480TIP3 H142014 6.620 9.524 10.585 0.8920 1.3817 0.4114 28480TIP3 H242015 6.512 9.546 10.481 2.0836 2.1734 -0.6898 28481TIP3 OH242016 11.592 8.368 5.169 -0.0733 0.0930 -1.0236 28481TIP3 H142017 11.567 8.366 5.261 -1.3095 -0.8177 -1.3452 28481TIP3 H242018 11.531 8.430 5.129 0.3887 0.4082 -1.2437 28482TIP3 OH242019 1.181 5.168 3.937 0.4331 -0.1176 -0.1849 28482TIP3 H142020 1.161 5.253 3.896 -1.0521 -1.1857 -1.8282 28482TIP3 H242021 1.109 5.154 3.999 -0.0422 -0.7212 -0.8519 28483TIP3 OH242022 0.275 1.770 4.033 -0.0010 0.0380 -0.4083 28483TIP3 H142023 0.213 1.818 3.978 -1.1535 -1.8663 -0.8501 28483TIP3 H242024 0.230 1.760 4.117 0.1109 -0.4809 -0.4053 28484TIP3 OH242025 9.843 10.947 1.739 -0.2982 -0.0727 -0.0008 28484TIP3 H142026 9.896 11.026 1.745 1.0837 -0.7523 -2.0870 28484TIP3 H242027 9.782 10.965 1.667 0.1785 -0.9510 -0.6476 28485TIP3 OH242028 9.340 7.056 2.667 -0.6147 -0.0581 -0.0897 28485TIP3 H142029 9.283 7.052 2.744 -0.7208 1.7623 -0.0419 28485TIP3 H242030 9.332 7.146 2.636 -0.7592 -0.7973 -2.3887 28486TIP3 OH242031 0.984 9.260 2.543 0.1810 0.3649 0.6610 28486TIP3 H142032 0.894 9.261 2.577 0.6159 0.3843 1.8880 28486TIP3 H242033 1.030 9.199 2.600 1.3036 1.5349 1.0741 28487TIP3 OH242034 2.955 8.002 3.882 0.5318 0.4768 0.0707 28487TIP3 H142035 2.910 7.966 3.806 0.2307 2.0229 -0.5158 28487TIP3 H242036 2.996 8.082 3.850 -0.0457 1.4452 1.6426 28488TIP3 OH242037 2.080 6.074 11.114 -0.6331 -0.0666 0.5129 28488TIP3 H142038 2.069 6.026 11.196 1.3729 0.4738 1.1600 28488TIP3 H242039 2.166 6.046 11.082 -0.3791 1.4658 -0.2126 28489TIP3 OH242040 11.055 4.458 2.749 -0.5354 0.2770 0.4866 28489TIP3 H142041 10.996 4.492 2.817 -0.5816 -1.9101 1.6515 28489TIP3 H242042 11.009 4.474 2.667 -1.0813 1.8340 1.0661 28490TIP3 OH242043 9.555 8.529 8.956 0.1860 -0.4353 -0.6878 28490TIP3 H142044 9.583 8.621 8.955 0.1254 -0.4174 -1.0334 28490TIP3 H242045 9.503 8.519 8.876 -0.3279 -0.6152 -0.3359 28491TIP3 OH242046 4.650 7.845 0.538 -0.4839 -0.1068 -0.4880 28491TIP3 H142047 4.559 7.867 0.521 -0.3259 0.2699 -0.8894 28491TIP3 H242048 4.697 7.928 0.524 -0.4032 0.5113 2.5519 28492TIP3 OH242049 3.302 3.527 13.206 -0.2930 -0.0826 0.0662 28492TIP3 H142050 3.283 3.502 13.297 -1.6484 -1.7181 -0.6139 28492TIP3 H242051 3.395 3.506 13.195 -0.4396 -1.1854 0.7031 28493TIP3 OH242052 1.484 0.881 1.819 0.0565 0.3752 -0.2378 28493TIP3 H142053 1.485 0.977 1.812 0.6824 0.3389 -0.7335 28493TIP3 H242054 1.428 0.852 1.747 -0.9004 0.3978 0.4738 28494TIP3 OH242055 10.608 7.993 9.887 -0.1534 -0.5423 -0.7027 28494TIP3 H142056 10.571 7.976 9.974 -1.1407 -0.8114 -1.1624 28494TIP3 H242057 10.638 7.908 9.856 0.5314 -0.3895 -0.4986 28495TIP3 OH242058 10.874 0.648 0.330 0.4152 -0.3889 -0.4359 28495TIP3 H142059 10.832 0.668 0.246 -0.9361 -1.0697 0.0464 28495TIP3 H242060 10.854 0.556 0.346 -0.5020 0.0346 1.2288 28496TIP3 OH242061 1.665 2.723 0.553 -0.3397 0.1243 0.3526 28496TIP3 H142062 1.652 2.670 0.632 1.3107 0.8890 1.1868 28496TIP3 H242063 1.744 2.688 0.513 0.3153 1.4003 0.4736 28497TIP3 OH242064 11.423 2.005 3.140 0.6245 0.3786 -0.1490 28497TIP3 H142065 11.415 2.040 3.052 1.6911 -1.1904 -0.9148 28497TIP3 H242066 11.443 2.081 3.195 -1.1155 1.5446 -1.0357 28498TIP3 OH242067 11.473 3.923 1.321 -0.0081 0.2758 0.2661 28498TIP3 H142068 11.405 3.862 1.293 1.2117 -1.3157 0.6259 28498TIP3 H242069 11.438 3.963 1.401 -1.5872 1.4610 -0.9644 28499TIP3 OH242070 4.351 7.492 2.646 0.4713 -0.0180 0.1510 28499TIP3 H142071 4.339 7.458 2.558 -0.7838 -0.0587 0.3201 28499TIP3 H242072 4.306 7.429 2.703 -1.7645 1.7596 0.4885 28500TIP3 OH242073 0.946 6.233 3.880 -0.9303 0.0595 0.8880 28500TIP3 H142074 0.981 6.155 3.836 -2.4824 -0.6735 0.8712 28500TIP3 H242075 1.023 6.279 3.914 -0.0340 -2.1208 1.9675 28501TIP3 OH242076 8.321 3.305 12.308 0.1308 0.0095 0.0484 28501TIP3 H142077 8.333 3.334 12.217 3.5626 -2.4650 -0.4808 28501TIP3 H242078 8.241 3.252 12.306 -1.1435 1.8712 -0.9332 28502TIP3 OH242079 9.143 2.131 11.093 -0.0290 0.2983 -0.2260 28502TIP3 H142080 9.232 2.123 11.126 -0.2208 -0.4670 0.1228 28502TIP3 H242081 9.126 2.048 11.049 -0.7812 0.1838 0.2605 28503TIP3 OH242082 9.470 5.996 13.440 0.5112 0.0342 0.1155 28503TIP3 H142083 9.467 5.901 13.436 1.2115 0.0051 0.2574 28503TIP3 H242084 9.454 6.024 13.349 -2.8776 -0.0978 0.5274 28504TIP3 OH242085 4.896 2.094 1.700 0.3674 -0.2974 0.4266 28504TIP3 H142086 4.883 2.184 1.669 -2.8988 -1.4646 -2.3153 28504TIP3 H242087 4.990 2.086 1.713 1.3531 2.3796 -3.3499 28505TIP3 OH242088 11.061 2.201 1.657 0.5206 0.8711 0.0984 28505TIP3 H142089 11.069 2.227 1.565 0.9131 2.1892 0.4831 28505TIP3 H242090 11.006 2.268 1.697 -2.9871 -1.7250 0.0635 28506TIP3 OH242091 4.195 11.086 3.028 0.2980 -0.1378 0.1551 28506TIP3 H142092 4.141 11.094 3.106 1.5301 -0.2525 1.0510 28506TIP3 H242093 4.284 11.106 3.058 0.9521 -1.1863 -0.9832 28507TIP3 OH242094 6.213 7.246 0.224 -0.5527 0.1774 0.2957 28507TIP3 H142095 6.168 7.251 0.139 1.0585 -2.1808 -0.8107 28507TIP3 H242096 6.142 7.235 0.288 -1.7348 -2.9346 -1.3234 28508TIP3 OH242097 10.610 8.657 13.362 0.7808 0.2753 0.1232 28508TIP3 H142098 10.674 8.604 13.316 -0.8806 -0.6070 -1.2877 28508TIP3 H242099 10.625 8.746 13.330 0.0084 -0.2425 -1.7952 28509TIP3 OH242100 8.487 6.411 9.864 -0.4237 -0.1369 -0.4186 28509TIP3 H142101 8.566 6.393 9.813 0.4896 0.0608 0.8615 28509TIP3 H242102 8.445 6.326 9.875 -0.6281 -0.1839 -1.4505 28510TIP3 OH242103 2.488 5.915 3.598 -0.7709 0.1655 -0.0448 28510TIP3 H142104 2.478 5.823 3.576 0.4582 0.3689 -1.5829 28510TIP3 H242105 2.461 5.921 3.690 -1.3797 -1.6060 -0.0802 28511TIP3 OH242106 0.262 9.786 10.496 0.2763 -0.1418 -0.0306 28511TIP3 H142107 0.217 9.856 10.543 -1.7415 -1.1058 -0.4452 28511TIP3 H242108 0.192 9.733 10.458 1.7671 -1.8017 -0.5952 28512TIP3 OH242109 6.410 11.232 1.603 -0.3478 1.2339 0.2654 28512TIP3 H142110 6.429 11.324 1.620 0.6967 1.2551 -0.8699 28512TIP3 H242111 6.482 11.184 1.645 -1.1906 0.8790 1.3488 28513TIP3 OH242112 3.832 9.694 8.895 -0.3259 -0.2078 0.6469 28513TIP3 H142113 3.861 9.665 8.982 -0.5909 -0.4683 0.6514 28513TIP3 H242114 3.827 9.613 8.844 2.6212 0.2002 -0.4835 28514TIP3 OH242115 6.291 0.280 4.334 -0.0606 0.1997 -0.4888 28514TIP3 H142116 6.381 0.310 4.320 0.4275 -1.2887 -0.6545 28514TIP3 H242117 6.297 0.221 4.410 -1.3614 2.1156 1.2331 28515TIP3 OH242118 0.558 9.227 1.527 0.2672 0.5463 -0.0838 28515TIP3 H142119 0.493 9.297 1.515 -1.0845 -0.2901 1.8989 28515TIP3 H242120 0.513 9.148 1.497 0.9612 0.1856 -0.1758 28516TIP3 OH242121 9.624 4.356 13.483 0.1314 0.2421 -0.2745 28516TIP3 H142122 9.572 4.313 13.550 0.6441 0.4045 0.2392 28516TIP3 H242123 9.660 4.433 13.526 0.4940 0.3293 -0.7216 28517TIP3 OH242124 6.645 1.938 3.567 0.1194 0.0568 -0.0938 28517TIP3 H142125 6.648 1.852 3.609 -0.1258 0.0519 -0.0879 28517TIP3 H242126 6.565 1.979 3.600 0.4006 0.4165 0.1534 28518TIP3 OH242127 5.392 7.467 -0.015 0.3329 0.1235 -0.4585 28518TIP3 H142128 5.443 7.521 0.045 -0.8742 -0.4256 1.1280 28518TIP3 H242129 5.301 7.495 -0.001 -0.3840 -2.5040 0.7138 28519TIP3 OH242130 2.486 0.538 1.605 -0.5341 0.1392 -0.1978 28519TIP3 H142131 2.552 0.581 1.550 1.1069 -0.5257 1.1912 28519TIP3 H242132 2.445 0.609 1.653 -0.9800 0.5770 -1.1961 28520TIP3 OH242133 11.078 1.517 0.876 0.6904 -0.2269 -0.0991 28520TIP3 H142134 11.044 1.584 0.936 1.3758 -1.0499 1.2619 28520TIP3 H242135 11.069 1.556 0.789 0.0636 1.1872 0.5618 28521TIP3 OH242136 3.426 6.311 3.294 1.0096 0.9675 -0.3580 28521TIP3 H142137 3.477 6.363 3.356 -0.0128 0.8699 0.6049 28521TIP3 H242138 3.336 6.317 3.327 0.6379 -0.1247 -1.1265 28522TIP3 OH242139 7.144 0.863 0.401 0.1185 0.9086 -0.2021 28522TIP3 H142140 7.179 0.891 0.485 -0.3831 -0.2338 0.4130 28522TIP3 H242141 7.051 0.847 0.418 0.1553 -0.0286 -0.7782 28523TIP3 OH242142 4.223 5.535 1.837 0.2379 0.2126 1.1079 28523TIP3 H142143 4.311 5.513 1.867 -0.1364 -1.9090 0.7790 28523TIP3 H242144 4.235 5.612 1.782 2.2633 -1.3140 -0.7390 28524TIP3 OH242145 6.117 10.582 10.444 0.0258 0.3943 0.2576 28524TIP3 H142146 6.039 10.534 10.415 -0.2849 1.2205 -0.3029 28524TIP3 H242147 6.124 10.562 10.537 1.2477 -2.6456 -0.3620 28525TIP3 OH242148 6.391 4.007 1.690 -0.2736 -0.0916 0.1141 28525TIP3 H142149 6.429 4.052 1.614 -0.4911 0.3498 0.2623 28525TIP3 H242150 6.463 3.999 1.752 -0.4298 0.8119 0.4248 28526TIP3 OH242151 11.556 6.914 10.323 -0.1542 0.6888 0.0189 28526TIP3 H142152 11.513 6.962 10.253 -1.2022 -1.0569 -0.5996 28526TIP3 H242153 11.626 6.972 10.353 -0.0796 1.7352 -2.0439 28527TIP3 OH242154 7.185 11.191 4.033 0.4612 -0.6182 -0.2623 28527TIP3 H142155 7.221 11.123 4.090 1.3069 0.5018 0.5729 28527TIP3 H242156 7.175 11.148 3.948 0.0482 -2.0596 0.4849 28528TIP3 OH242157 6.078 1.319 3.461 -0.1665 -0.0920 -0.0820 28528TIP3 H142158 5.997 1.360 3.432 0.9824 1.9405 -0.6655 28528TIP3 H242159 6.087 1.242 3.406 0.3777 1.9661 -3.1501 28529TIP3 OH242160 2.966 7.409 1.772 0.4834 0.5009 0.0748 28529TIP3 H142161 2.995 7.343 1.835 -0.5187 -2.0317 -1.9676 28529TIP3 H242162 2.930 7.479 1.827 1.0800 -0.8553 2.3440 28530TIP3 OH242163 0.756 4.986 2.070 0.0152 0.3648 -0.2432 28530TIP3 H142164 0.834 4.957 2.024 -0.1912 -0.4714 -0.0794 28530TIP3 H242165 0.704 5.032 2.004 0.3436 0.3538 -0.5063 28531TIP3 OH242166 1.805 7.642 11.671 0.1071 0.2238 -0.0572 28531TIP3 H142167 1.848 7.569 11.626 -0.4587 -0.1877 0.0488 28531TIP3 H242168 1.739 7.672 11.608 0.2355 0.5427 -0.0379 28532TIP3 OH242169 11.356 7.407 11.658 0.7490 -0.0673 0.5160 28532TIP3 H142170 11.291 7.339 11.672 0.7150 -0.2092 -0.2923 28532TIP3 H242171 11.322 7.459 11.585 1.9087 -0.6330 -0.4648 28533TIP3 OH242172 5.279 6.879 10.779 -0.1338 0.3923 0.5974 28533TIP3 H142173 5.245 6.790 10.784 -1.2914 0.7283 -0.5562 28533TIP3 H242174 5.362 6.871 10.733 -0.4280 -0.0618 0.1360 28534TIP3 OH242175 4.418 3.702 3.001 0.0200 0.4560 -0.3422 28534TIP3 H142176 4.502 3.670 2.965 1.1842 2.1866 0.6925 28534TIP3 H242177 4.377 3.749 2.928 -0.9194 -1.8215 -1.3712 28535TIP3 OH242178 0.700 4.766 12.504 0.5270 -0.1187 -0.4106 28535TIP3 H142179 0.634 4.822 12.544 -0.3845 -0.1104 -1.8700 28535TIP3 H242180 0.767 4.827 12.472 0.5570 -0.0197 -0.1587 28536TIP3 OH242181 9.720 0.230 2.442 0.0755 -0.7300 -0.1269 28536TIP3 H142182 9.652 0.296 2.455 1.3792 0.8019 -0.8321 28536TIP3 H242183 9.797 0.279 2.414 1.2605 -2.5009 -0.1480 28537TIP3 OH242184 2.162 3.569 3.627 0.1325 -0.5574 0.6163 28537TIP3 H142185 2.089 3.632 3.632 -0.4195 -1.0022 -1.1621 28537TIP3 H242186 2.237 3.622 3.599 -0.3581 -0.6596 -0.9930 28538TIP3 OH242187 1.770 5.833 1.428 0.4554 -0.3751 0.3725 28538TIP3 H142188 1.769 5.755 1.372 0.5687 -0.9044 1.0934 28538TIP3 H242189 1.856 5.871 1.415 0.4549 -0.4515 0.1335 28539TIP3 OH242190 1.212 2.611 2.983 1.0812 0.2111 0.0271 28539TIP3 H142191 1.206 2.530 2.932 0.1615 0.4633 -0.2900 28539TIP3 H242192 1.303 2.614 3.014 1.0285 -1.1421 0.3760 28540TIP3 OH242193 2.018 3.722 3.222 -0.0129 0.4519 0.2040 28540TIP3 H142194 1.955 3.768 3.165 0.2447 1.8386 0.9879 28540TIP3 H242195 1.969 3.647 3.256 -1.4778 1.7797 1.2018 28541TIP3 OH242196 0.599 2.208 4.019 0.0261 0.5576 -0.2172 28541TIP3 H142197 0.628 2.135 3.964 0.1925 0.9984 -0.7295 28541TIP3 H242198 0.671 2.272 4.014 -0.6919 1.3377 -0.8806 28542TIP3 OH242199 4.105 10.872 13.453 0.3136 0.0366 -0.3988 28542TIP3 H142200 4.117 10.963 13.482 1.9037 -0.4844 0.7988 28542TIP3 H242201 4.071 10.879 13.364 -3.0517 1.7652 0.8534 28543TIP3 OH242202 4.703 0.908 4.789 0.3611 0.1501 0.1205 28543TIP3 H142203 4.768 0.942 4.727 1.1162 0.0374 0.8437 28543TIP3 H242204 4.659 0.987 4.822 0.6090 0.2742 0.1570 28544TIP3 OH242205 0.677 3.008 13.470 -0.0687 -0.3469 0.1600 28544TIP3 H142206 0.712 3.009 13.559 -1.1185 1.6180 0.6004 28544TIP3 H242207 0.594 3.056 13.476 0.3654 0.8354 -2.0689 28545TIP3 OH242208 1.518 10.115 8.942 0.0798 -0.3292 -0.3525 28545TIP3 H142209 1.508 10.040 9.001 -0.1897 -0.4641 -0.5681 28545TIP3 H242210 1.433 10.124 8.899 0.3116 -0.3182 -0.8232 28546TIP3 OH242211 5.946 6.696 0.139 0.0594 -0.2981 -0.1978 28546TIP3 H142212 5.915 6.654 0.059 0.8015 0.0423 -0.6755 28546TIP3 H242213 6.032 6.658 0.155 0.2297 0.1652 0.0292 28547TIP3 OH242214 8.950 7.397 13.382 -0.0268 -0.2525 0.1270 28547TIP3 H142215 8.941 7.316 13.431 1.8994 -0.5718 0.0480 28547TIP3 H242216 8.956 7.370 13.290 0.4472 -0.0215 0.0845 28548TIP3 OH242217 8.297 4.891 2.649 -0.8653 0.3350 -0.0071 28548TIP3 H142218 8.321 4.821 2.709 -0.6145 0.2598 -0.1936 28548TIP3 H242219 8.304 4.971 2.702 0.9495 0.4496 -0.3370 28549TIP3 OH242220 4.320 5.257 2.243 0.1014 -0.3997 -0.3473 28549TIP3 H142221 4.335 5.346 2.275 -0.1559 -0.0692 -1.1120 28549TIP3 H242222 4.384 5.247 2.172 0.5037 -1.0301 0.0995 28550TIP3 OH242223 7.866 10.250 12.267 -0.0874 -0.9024 0.6668 28550TIP3 H142224 7.935 10.312 12.246 -0.2435 -1.0159 -0.2130 28550TIP3 H242225 7.862 10.249 12.362 0.0145 0.3262 0.6912 28551TIP3 OH242226 5.428 4.000 13.358 0.6232 0.4526 -0.1227 28551TIP3 H142227 5.397 3.955 13.279 0.3151 -2.3777 1.4454 28551TIP3 H242228 5.377 4.080 13.362 -1.3800 -0.6840 -1.3335 28552TIP3 OH242229 11.294 4.903 2.740 -0.2031 -0.4800 -0.1267 28552TIP3 H142230 11.361 4.937 2.800 -0.6977 0.1471 0.0897 28552TIP3 H242231 11.340 4.837 2.688 0.4598 -0.4090 0.3444 28553TIP3 OH242232 10.189 7.203 4.481 0.4061 0.0949 -0.3999 28553TIP3 H142233 10.104 7.166 4.505 1.3260 -0.9230 1.6153 28553TIP3 H242234 10.238 7.204 4.564 2.2379 0.9744 -1.4358 28554TIP3 OH242235 2.844 7.056 2.101 0.3780 0.6583 -0.0417 28554TIP3 H142236 2.851 6.980 2.158 -0.8140 0.6894 0.1705 28554TIP3 H242237 2.770 7.036 2.043 0.9038 1.0790 -0.8855 28555TIP3 OH242238 8.560 2.272 0.179 -0.7509 0.0027 -0.0165 28555TIP3 H142239 8.655 2.266 0.170 -0.9705 -1.3343 -1.8840 28555TIP3 H242240 8.540 2.364 0.162 0.0439 -0.0952 -1.6531 28556TIP3 OH242241 8.491 1.700 11.894 0.2006 -0.4497 0.6209 28556TIP3 H142242 8.467 1.750 11.972 1.1336 -0.3538 0.8605 28556TIP3 H242243 8.462 1.753 11.820 1.0276 0.3646 0.8757 28557TIP3 OH242244 6.055 9.379 1.388 -0.3170 -0.1224 -0.3826 28557TIP3 H142245 6.097 9.416 1.466 -0.7143 1.2196 -0.7785 28557TIP3 H242246 6.116 9.397 1.317 0.2304 -1.7021 -0.3494 28558TIP3 OH242247 9.474 4.124 0.913 -0.2202 -0.1072 -0.1893 28558TIP3 H142248 9.379 4.123 0.898 -0.2732 2.7397 -0.6477 28558TIP3 H242249 9.510 4.085 0.834 -0.9919 -2.2089 0.4423 28559TIP3 OH242250 7.453 4.706 1.276 -0.7317 0.1343 0.1287 28559TIP3 H142251 7.534 4.752 1.254 -1.2919 0.2822 -1.8875 28559TIP3 H242252 7.482 4.618 1.301 0.1420 0.6933 1.1868 28560TIP3 OH242253 7.711 3.912 1.706 0.3474 -0.0277 0.4010 28560TIP3 H142254 7.745 3.879 1.789 2.2152 -1.1248 -0.7080 28560TIP3 H242255 7.720 3.839 1.646 1.4093 1.4588 -1.3544 28561TIP3 OH242256 3.471 5.539 9.858 -0.3881 -0.1848 0.8005 28561TIP3 H142257 3.445 5.448 9.842 -0.8737 0.3586 -1.8268 28561TIP3 H242258 3.418 5.566 9.934 -0.8103 -1.8310 1.1333 28562TIP3 OH242259 5.092 3.948 1.864 -0.6456 0.1339 0.3244 28562TIP3 H142260 5.071 4.037 1.890 1.8569 0.4449 1.6887 28562TIP3 H242261 5.060 3.894 1.936 -1.6474 -0.0155 -0.2271 28563TIP3 OH242262 6.660 2.764 10.388 0.2676 0.6156 -0.1018 28563TIP3 H142263 6.589 2.705 10.415 -0.2791 1.3807 0.1616 28563TIP3 H242264 6.735 2.736 10.440 1.3518 -2.7143 -3.0144 28564TIP3 OH242265 4.228 10.572 9.099 -0.1381 -0.8677 -0.0295 28564TIP3 H142266 4.189 10.660 9.100 -1.5739 -1.4658 0.0808 28564TIP3 H242267 4.313 10.583 9.059 1.0755 1.1108 2.7623 28565TIP3 OH242268 3.927 1.311 13.040 -0.2099 0.3745 0.1564 28565TIP3 H142269 3.911 1.280 12.951 -4.3006 -0.4489 0.9722 28565TIP3 H242270 3.969 1.236 13.083 0.3884 0.2169 -0.6710 28566TIP3 OH242271 10.697 3.277 3.014 -0.8135 0.3846 -0.4434 28566TIP3 H142272 10.765 3.234 2.963 2.4115 1.3239 2.6860 28566TIP3 H242273 10.662 3.208 3.071 1.1669 0.7609 1.3810 28567TIP3 OH242274 2.790 2.822 5.033 0.1350 0.0258 0.0296 28567TIP3 H142275 2.848 2.774 5.092 0.1210 0.1110 0.1135 28567TIP3 H242276 2.816 2.795 4.946 -0.1003 -0.3931 0.0875 28568TIP3 OH242277 5.151 5.783 8.817 -0.1995 0.3287 -0.0833 28568TIP3 H142278 5.205 5.708 8.843 1.0717 1.1157 -0.3969 28568TIP3 H242279 5.213 5.847 8.784 -1.1696 1.9217 1.0805 28569TIP3 OH242280 2.152 0.677 1.962 -0.4956 -0.6777 0.5011 28569TIP3 H142281 2.231 0.724 1.936 -0.9007 0.1108 0.6669 28569TIP3 H242282 2.185 0.595 1.998 0.3415 0.0953 1.5997 28570TIP3 OH242283 10.539 7.718 12.404 -0.1124 0.0095 -0.2053 28570TIP3 H142284 10.592 7.765 12.468 0.6739 -1.1742 0.0538 28570TIP3 H242285 10.603 7.672 12.349 -0.8274 -0.4177 -0.7048 28571TIP3 OH242286 3.005 1.191 4.956 -0.2194 -0.9889 0.1465 28571TIP3 H142287 3.027 1.281 4.931 0.6124 -1.0288 0.7112 28571TIP3 H242288 3.073 1.166 5.018 -1.5949 -1.2879 1.5882 28572TIP3 OH242289 11.242 4.843 2.361 0.5115 0.1021 0.0565 28572TIP3 H142290 11.309 4.887 2.309 3.3224 -1.4690 2.0351 28572TIP3 H242291 11.261 4.869 2.451 -0.6948 -1.4779 0.8229 28573TIP3 OH242292 10.578 3.340 3.370 0.6244 -0.1811 1.0648 28573TIP3 H142293 10.598 3.429 3.340 1.8234 -0.9660 -0.5587 28573TIP3 H242294 10.654 3.288 3.346 -0.7098 -1.9814 0.5455 28574TIP3 OH242295 8.288 2.360 13.059 -0.1232 -0.3193 -0.2898 28574TIP3 H142296 8.369 2.368 13.008 0.5172 -0.2326 0.7124 28574TIP3 H242297 8.318 2.342 13.149 -1.1874 0.4446 0.2369 28575TIP3 OH242298 5.231 8.211 1.713 -0.1508 0.0784 -0.0948 28575TIP3 H142299 5.286 8.150 1.664 1.1402 1.0275 0.1299 28575TIP3 H242300 5.211 8.281 1.650 1.5597 1.3331 0.6908 28576TIP3 OH242301 3.549 0.931 3.517 -0.0474 0.0121 0.3142 28576TIP3 H142302 3.520 1.022 3.517 -0.6383 -0.1746 0.3145 28576TIP3 H242303 3.482 0.884 3.566 -0.0665 -0.5237 -0.2104 28577TIP3 OH242304 3.757 10.181 1.698 -0.2130 -0.3040 0.0831 28577TIP3 H142305 3.798 10.119 1.638 -0.4787 0.3097 -0.7434 28577TIP3 H242306 3.683 10.132 1.735 2.1644 -2.0915 3.0025 28578TIP3 OH242307 11.555 9.235 1.535 -0.1526 0.2490 0.8115 28578TIP3 H142308 11.637 9.262 1.577 1.0872 -0.3519 -1.1196 28578TIP3 H242309 11.582 9.180 1.461 -2.3729 -1.7203 1.3192 28579TIP3 OH242310 6.438 6.060 4.550 0.7388 0.7088 -0.2141 28579TIP3 H142311 6.355 6.050 4.503 0.4564 1.4450 0.1105 28579TIP3 H242312 6.424 6.013 4.633 0.3323 1.5432 0.2047 28580TIP3 OH242313 9.152 7.089 10.971 -0.3541 -0.2165 -0.2126 28580TIP3 H142314 9.129 7.017 10.912 -2.6206 -0.9025 1.3966 28580TIP3 H242315 9.113 7.167 10.931 -0.6478 -0.4339 -0.3506 28581TIP3 OH242316 2.526 2.183 13.327 -0.3473 -0.0227 -0.0908 28581TIP3 H142317 2.571 2.185 13.412 0.5915 -1.2985 -0.5297 28581TIP3 H242318 2.595 2.161 13.264 -1.1282 0.4381 -1.1369 28582TIP3 OH242319 3.844 1.192 1.394 -0.0854 0.0931 0.5582 28582TIP3 H142320 3.829 1.097 1.398 -0.2558 0.1430 1.1673 28582TIP3 H242321 3.939 1.200 1.384 -0.2292 -0.1840 -1.7875 28583TIP3 OH242322 7.958 0.888 10.124 0.1768 0.3376 -0.1448 28583TIP3 H142323 7.930 0.973 10.091 0.3984 0.1123 -0.9364 28583TIP3 H242324 7.903 0.825 10.077 -0.7306 0.0847 1.2137 28584TIP3 OH242325 9.253 0.661 3.614 0.4427 -0.1083 -0.1606 28584TIP3 H142326 9.291 0.615 3.689 -2.0721 0.5945 1.6640 28584TIP3 H242327 9.240 0.593 3.548 0.1290 -1.3331 1.1197 28585TIP3 OH242328 2.170 9.206 11.701 0.1517 -0.5753 0.9834 28585TIP3 H142329 2.114 9.264 11.753 -3.0381 1.1719 -3.6664 28585TIP3 H242330 2.115 9.129 11.684 -0.4030 0.3336 -2.1399 28586TIP3 OH242331 10.134 3.713 3.001 -0.0160 -0.2325 0.2880 28586TIP3 H142332 10.203 3.713 2.935 -0.5500 0.2146 -0.2882 28586TIP3 H242333 10.074 3.783 2.973 -0.6804 -0.5870 0.7907 28587TIP3 OH242334 6.940 0.313 1.741 -0.0312 -0.4010 -0.2401 28587TIP3 H142335 7.021 0.266 1.722 0.8404 0.8973 0.1206 28587TIP3 H242336 6.969 0.399 1.772 -1.5602 0.3155 -0.7046 28588TIP3 OH242337 5.321 0.573 12.162 0.1435 0.2492 0.4128 28588TIP3 H142338 5.334 0.482 12.136 0.7861 0.4872 -0.1394 28588TIP3 H242339 5.363 0.580 12.248 1.3805 0.3554 -0.1711 28589TIP3 OH242340 2.618 4.647 0.392 -0.2169 0.3863 0.1893 28589TIP3 H142341 2.548 4.639 0.328 0.0658 -0.1082 -0.0673 28589TIP3 H242342 2.698 4.658 0.340 -0.0140 0.2127 0.4575 28590TIP3 OH242343 5.483 1.050 1.840 -0.0975 0.0967 -0.0979 28590TIP3 H142344 5.557 1.110 1.849 -0.4135 0.5051 -0.1800 28590TIP3 H242345 5.427 1.071 1.915 -1.2612 1.4048 -1.2715 28591TIP3 OH242346 2.862 3.855 11.649 0.2380 0.1450 0.4622 28591TIP3 H142347 2.833 3.815 11.568 -0.1778 -0.5334 0.9353 28591TIP3 H242348 2.788 3.910 11.676 -0.9357 -2.0442 1.9778 28592TIP3 OH242349 9.535 3.038 1.751 0.0462 0.2290 0.2672 28592TIP3 H142350 9.572 3.089 1.824 -0.9733 0.2330 0.7934 28592TIP3 H242351 9.599 3.048 1.681 1.2778 -0.1163 1.2866 28593TIP3 OH242352 2.240 1.725 9.509 0.1466 -0.2882 0.1133 28593TIP3 H142353 2.195 1.778 9.575 0.3007 0.3130 -0.2464 28593TIP3 H242354 2.332 1.753 9.515 0.8058 -2.5780 1.8787 28594TIP3 OH242355 10.826 2.483 10.546 -0.2470 0.4263 -0.3196 28594TIP3 H142356 10.750 2.456 10.495 -0.2643 -0.0416 -0.0506 28594TIP3 H242357 10.857 2.563 10.503 -2.5187 2.2165 1.1672 28595TIP3 OH242358 9.006 4.114 10.012 -0.1558 0.1200 -0.2616 28595TIP3 H142359 8.983 4.080 9.926 3.0904 0.2622 -1.3122 28595TIP3 H242360 9.033 4.037 10.062 -0.6630 0.2050 0.1465 28596TIP3 OH242361 1.270 10.865 4.187 0.1321 0.1616 -0.5764 28596TIP3 H142362 1.183 10.905 4.187 0.6811 1.3942 -0.6512 28596TIP3 H242363 1.255 10.777 4.154 -1.3211 -0.1895 0.8622 28597TIP3 OH242364 9.198 3.888 12.110 0.0370 -0.2677 0.5681 28597TIP3 H142365 9.206 3.842 12.193 -1.0359 -1.2408 0.1600 28597TIP3 H242366 9.252 3.967 12.120 0.8061 -0.9311 1.7674 28598TIP3 OH242367 3.537 1.023 0.602 -0.3655 -0.3834 0.0108 28598TIP3 H142368 3.609 1.046 0.660 -0.2841 -1.3809 0.3344 28598TIP3 H242369 3.465 1.080 0.630 0.3431 0.7747 -0.4665 28599TIP3 OH242370 0.605 5.215 4.416 -0.3051 -0.2849 -0.0763 28599TIP3 H142371 0.635 5.269 4.343 0.2007 -0.3362 0.0880 28599TIP3 H242372 0.558 5.276 4.473 -1.0937 -0.3335 -0.6602 28600TIP3 OH242373 7.801 8.385 0.183 -0.1911 -0.2674 0.2238 28600TIP3 H142374 7.726 8.444 0.190 0.5953 0.5764 2.4519 28600TIP3 H242375 7.845 8.392 0.267 2.2214 -0.9750 -0.8848 28601TIP3 OH242376 3.509 8.532 1.113 -0.2676 -0.2005 -0.4489 28601TIP3 H142377 3.499 8.472 1.186 -1.2541 -0.0660 -0.4541 28601TIP3 H242378 3.420 8.545 1.080 0.1710 -0.3507 -1.7521 28602TIP3 OH242379 7.055 2.592 4.441 0.0464 -0.3799 0.1511 28602TIP3 H142380 7.023 2.660 4.500 0.9938 -0.2560 0.5311 28602TIP3 H242381 7.080 2.639 4.362 -0.2250 -0.4132 0.0444 28603TIP3 OH242382 3.299 3.632 12.481 -0.1953 -0.1222 0.2560 28603TIP3 H142383 3.278 3.562 12.543 1.1250 1.0881 2.2075 28603TIP3 H242384 3.218 3.683 12.476 -0.8272 -1.1479 -0.3431 28604TIP3 OH242385 6.544 10.832 11.758 0.2080 -0.2661 0.0123 28604TIP3 H142386 6.608 10.880 11.810 0.0036 -0.4458 0.4398 28604TIP3 H242387 6.596 10.783 11.694 0.5928 -1.1963 0.9936 28605TIP3 OH242388 7.864 11.157 1.511 -0.5232 -0.0834 0.7828 28605TIP3 H142389 7.847 11.207 1.590 -0.9509 -1.2142 1.4286 28605TIP3 H242390 7.957 11.169 1.494 -0.5828 0.7578 1.0307 28606TIP3 OH242391 9.600 4.359 0.260 -0.3203 0.0843 -0.5818 28606TIP3 H142392 9.569 4.322 0.343 -1.0123 -0.1460 -0.9297 28606TIP3 H242393 9.682 4.402 0.282 -1.4387 1.7284 0.6241 28607TIP3 OH242394 2.737 2.315 2.107 -0.3175 0.5583 -0.2732 28607TIP3 H142395 2.748 2.340 2.015 0.2253 1.5426 0.0500 28607TIP3 H242396 2.800 2.368 2.154 -1.1068 0.6065 0.7619 28608TIP3 OH242397 4.073 7.601 0.500 -0.1777 -0.7176 0.1194 28608TIP3 H142398 4.141 7.635 0.558 0.4562 -2.2230 0.3141 28608TIP3 H242399 4.103 7.513 0.477 -1.1939 -0.7418 -1.2425 28609TIP3 OH242400 11.429 6.654 3.111 0.3359 -0.0532 -0.2796 28609TIP3 H142401 11.348 6.604 3.108 0.7285 -0.6985 -0.3069 28609TIP3 H242402 11.437 6.693 3.024 -0.7310 1.2997 0.1971 28610TIP3 OH242403 6.157 5.590 3.930 0.4228 0.1625 -0.6662 28610TIP3 H142404 6.250 5.607 3.947 0.1308 -0.0211 1.4892 28610TIP3 H242405 6.143 5.501 3.965 -0.8673 0.8080 0.5660 28611TIP3 OH242406 5.327 6.567 4.395 -0.0840 -0.2313 0.4020 28611TIP3 H142407 5.274 6.529 4.465 1.6051 -0.6352 1.5247 28611TIP3 H242408 5.387 6.496 4.370 1.1934 0.7795 0.5171 28612TIP3 OH242409 3.524 0.883 2.823 0.2702 0.0850 -0.2821 28612TIP3 H142410 3.594 0.940 2.791 -0.0734 0.1325 -0.9704 28612TIP3 H242411 3.564 0.795 2.823 0.0771 -0.0234 -1.5311 28613TIP3 OH242412 10.557 1.590 3.393 0.0271 0.4955 0.3687 28613TIP3 H142413 10.588 1.578 3.303 -0.3792 -0.9612 0.4002 28613TIP3 H242414 10.476 1.641 3.383 0.6730 1.4958 0.0377 28614TIP3 OH242415 7.372 1.364 13.282 -0.2574 0.3947 -0.3649 28614TIP3 H142416 7.357 1.400 13.370 -1.6280 1.2073 -0.8828 28614TIP3 H242417 7.297 1.396 13.231 0.4402 -0.1757 -1.7955 28615TIP3 OH242418 4.545 2.733 5.126 -0.1743 -0.0777 -0.0499 28615TIP3 H142419 4.603 2.774 5.061 -1.6885 0.4964 -1.0962 28615TIP3 H242420 4.602 2.674 5.175 1.2660 0.3805 -1.1071 28616TIP3 OH242421 -0.015 7.929 2.908 -0.3514 0.4217 -0.4060 28616TIP3 H142422 0.059 7.927 2.847 -0.2947 1.6421 -0.4015 28616TIP3 H242423 0.026 7.920 2.995 -0.0822 2.0712 -0.3336 28617TIP3 OH242424 4.601 2.219 4.247 -0.0015 -0.2070 0.9544 28617TIP3 H142425 4.626 2.127 4.241 1.6891 0.2695 0.0809 28617TIP3 H242426 4.605 2.239 4.340 0.4450 -0.8212 1.0738 28618TIP3 OH242427 4.574 5.009 1.751 -0.1712 -0.2825 -0.0250 28618TIP3 H142428 4.600 4.917 1.749 -1.8723 -0.8380 -3.0461 28618TIP3 H242429 4.479 5.007 1.763 -0.3469 0.9848 -0.9807 28619TIP3 OH242430 3.033 10.941 11.396 -0.2802 -0.0353 -0.3676 28619TIP3 H142431 3.017 10.850 11.371 0.0851 0.0845 -1.0651 28619TIP3 H242432 2.961 10.990 11.357 -0.4939 -0.0242 0.0349 28620TIP3 OH242433 7.485 2.230 12.885 -0.1233 -0.1685 -0.0049 28620TIP3 H142434 7.482 2.139 12.915 -2.0944 -0.3636 -0.6410 28620TIP3 H242435 7.441 2.228 12.800 -1.5691 1.6046 0.6492 28621TIP3 OH242436 6.346 9.483 4.571 0.2863 0.5688 0.6830 28621TIP3 H142437 6.339 9.392 4.602 2.6631 0.0723 -0.0402 28621TIP3 H242438 6.426 9.516 4.611 0.8355 1.4870 -1.0783 28622TIP3 OH242439 4.629 10.381 10.156 0.0495 0.4614 0.4444 28622TIP3 H142440 4.546 10.368 10.109 0.6343 0.0003 -0.4785 28622TIP3 H242441 4.611 10.348 10.244 0.3173 -3.2097 -0.7281 28623TIP3 OH242442 0.887 5.916 1.440 -0.1889 -0.1532 -0.7084 28623TIP3 H142443 0.898 5.887 1.531 -0.3119 -1.1381 -0.9908 28623TIP3 H242444 0.941 5.855 1.389 -1.6181 -0.8540 -1.4684 28624TIP3 OH242445 9.719 8.084 11.390 0.0650 0.7104 0.5411 28624TIP3 H142446 9.657 8.029 11.438 2.7626 -1.2502 2.0932 28624TIP3 H242447 9.749 8.029 11.317 -0.2801 1.7833 -0.4440 28625TIP3 OH242448 6.578 9.779 4.897 0.5180 0.5407 0.5311 28625TIP3 H142449 6.536 9.820 4.822 -2.2788 -2.4189 0.2567 28625TIP3 H242450 6.512 9.780 4.966 1.4076 -0.7604 1.4669 28626TIP3 OH242451 7.761 0.527 0.529 -0.1523 0.3472 -0.6300 28626TIP3 H142452 7.695 0.506 0.595 0.7648 -3.2830 -0.6483 28626TIP3 H242453 7.747 0.462 0.460 2.2614 0.6478 -1.5098 28627TIP3 OH242454 10.385 6.983 4.327 0.2121 0.0990 -0.0355 28627TIP3 H142455 10.321 6.914 4.345 0.6956 0.0260 1.5490 28627TIP3 H242456 10.332 7.060 4.306 -0.3331 -0.7878 -2.2056 28628TIP3 OH242457 7.871 2.722 12.028 0.2400 0.3422 -0.2175 28628TIP3 H142458 7.818 2.713 12.108 0.4005 -1.0622 -0.2515 28628TIP3 H242459 7.942 2.780 12.054 -0.0792 0.4444 0.4703 28629TIP3 OH242460 6.285 2.634 2.919 -0.6922 0.5193 -0.2653 28629TIP3 H142461 6.239 2.613 3.000 -1.0426 1.5017 -0.1992 28629TIP3 H242462 6.375 2.649 2.946 -0.6476 0.0810 -0.1699 28630TIP3 OH242463 3.574 3.586 11.041 0.6131 -0.1223 0.1664 28630TIP3 H142464 3.502 3.644 11.014 -0.2151 -1.1288 0.1801 28630TIP3 H242465 3.576 3.593 11.136 0.2410 -0.4363 0.1975 28631TIP3 OH242466 4.885 3.274 3.523 0.2053 0.3355 -0.0900 28631TIP3 H142467 4.877 3.329 3.602 1.4882 -1.2684 1.2215 28631TIP3 H242468 4.795 3.267 3.491 -0.4066 0.8300 1.3882 28632TIP3 OH242469 7.195 10.507 1.309 0.5034 0.0797 -0.5551 28632TIP3 H142470 7.143 10.428 1.300 1.4474 -0.9072 1.7998 28632TIP3 H242471 7.151 10.556 1.379 2.3675 -0.5549 1.1436 28633TIP3 OH242472 5.292 9.790 11.875 0.2833 -0.5676 -0.0543 28633TIP3 H142473 5.301 9.700 11.907 -0.8356 -1.0907 -1.1125 28633TIP3 H242474 5.229 9.830 11.935 2.7461 0.4351 2.0948 28634TIP3 OH242475 10.908 4.781 9.584 -0.3380 0.1536 -0.0053 28634TIP3 H142476 10.973 4.745 9.524 -0.4676 -0.0715 -0.0111 28634TIP3 H242477 10.960 4.831 9.648 -0.2361 0.8147 -0.5851 28635TIP3 OH242478 4.891 1.267 2.052 -0.1294 -0.1399 -0.1009 28635TIP3 H142479 4.861 1.342 2.000 -0.8008 0.1820 0.7362 28635TIP3 H242480 4.934 1.210 1.988 0.4188 0.9610 -0.7527 28636TIP3 OH242481 1.878 7.847 13.082 -0.6058 -0.1811 0.2981 28636TIP3 H142482 1.945 7.842 13.014 -1.1833 -4.3127 -0.2218 28636TIP3 H242483 1.927 7.841 13.165 -0.1964 -1.6562 -0.0279 28637TIP3 OH242484 0.068 5.999 11.494 -0.0132 -0.2805 0.2898 28637TIP3 H142485 0.137 6.043 11.543 -0.4985 0.2513 0.5019 28637TIP3 H242486 -0.011 6.050 11.512 -0.9828 -2.2365 1.9888 28638TIP3 OH242487 7.804 3.406 2.696 -0.2335 0.7266 -0.0719 28638TIP3 H142488 7.757 3.481 2.658 3.0929 2.3139 -1.5061 28638TIP3 H242489 7.756 3.330 2.666 -2.2389 2.2122 -0.8589 28639TIP3 OH242490 4.326 4.880 12.512 -0.2153 -0.1488 -0.4780 28639TIP3 H142491 4.278 4.827 12.575 -0.3453 -0.0044 -0.4559 28639TIP3 H242492 4.411 4.838 12.505 -0.1973 -0.1580 -0.1983 28640TIP3 OH242493 2.919 3.636 2.518 -0.1362 0.3232 0.0566 28640TIP3 H142494 2.875 3.559 2.554 0.6796 0.0248 0.4516 28640TIP3 H242495 2.991 3.653 2.579 -0.4439 1.5475 0.1091 28641TIP3 OH242496 8.232 3.274 12.949 -0.4746 -0.2604 -0.2636 28641TIP3 H142497 8.186 3.296 13.030 -0.2079 -1.2466 0.1663 28641TIP3 H242498 8.162 3.251 12.887 -0.5905 -1.6316 0.3510 28642TIP3 OH242499 10.321 3.240 3.381 0.0180 0.0625 0.3122 28642TIP3 H142500 10.407 3.276 3.364 -0.2938 0.1577 -1.1375 28642TIP3 H242501 10.330 3.195 3.466 0.9870 1.6132 1.0691 28643TIP3 OH242502 7.343 1.140 0.926 0.2033 -0.4005 -0.2692 28643TIP3 H142503 7.417 1.199 0.911 0.5339 -0.2096 1.7896 28643TIP3 H242504 7.274 1.174 0.871 0.6602 1.4229 0.2081 28644TIP3 OH242505 7.096 4.893 3.738 0.1167 -0.1635 0.4287 28644TIP3 H142506 7.142 4.955 3.794 0.8708 -0.2353 -0.0845 28644TIP3 H242507 7.123 4.807 3.770 -0.5355 -0.2263 0.8227 28645TIP3 OH242508 4.720 5.761 4.448 -0.2203 0.0538 0.2039 28645TIP3 H142509 4.701 5.827 4.382 -0.3508 -0.7072 -0.5292 28645TIP3 H242510 4.760 5.811 4.520 -1.0263 1.0387 -0.0014 28646TIP3 OH242511 10.291 6.374 10.821 0.3691 0.0767 -0.2840 28646TIP3 H142512 10.290 6.386 10.916 -0.6019 1.7048 -0.4571 28646TIP3 H242513 10.206 6.408 10.792 0.3175 -1.1491 -1.6660 28647TIP3 OH242514 1.231 3.951 12.862 0.0162 0.9667 -0.8751 28647TIP3 H142515 1.254 3.865 12.897 -0.0169 2.3561 2.9644 28647TIP3 H242516 1.139 3.943 12.837 -0.4503 0.2698 0.9433 28648TIP3 OH242517 10.494 3.226 4.467 0.4034 -0.2487 0.2397 28648TIP3 H142518 10.501 3.131 4.452 4.0433 -0.0121 -0.4032 28648TIP3 H242519 10.546 3.241 4.546 1.1022 1.3376 -0.4824 28649TIP3 OH242520 2.970 2.273 4.013 -0.0267 0.4998 -0.1475 28649TIP3 H142521 3.017 2.233 4.086 -2.2310 -0.3459 0.9023 28649TIP3 H242522 2.910 2.336 4.054 -0.3679 0.9834 -1.3375 28650TIP3 OH242523 11.192 3.053 5.017 0.0011 -0.2909 0.3259 28650TIP3 H142524 11.214 3.131 5.069 -1.7660 0.0483 0.6348 28650TIP3 H242525 11.239 2.982 5.060 1.8387 0.6068 -0.0912 28651TIP3 OH242526 1.036 2.245 1.563 -0.1866 0.2236 0.3444 28651TIP3 H142527 1.079 2.198 1.492 0.1176 1.4206 -0.2964 28651TIP3 H242528 1.059 2.196 1.642 -1.4759 -1.8123 -0.4382 28652TIP3 OH242529 1.967 2.990 0.332 0.2330 0.1729 0.3026 28652TIP3 H142530 1.918 3.069 0.311 -1.2157 -0.7257 0.1812 28652TIP3 H242531 2.058 3.013 0.314 -0.1549 1.7978 0.2550 28653TIP3 OH242532 2.288 6.845 0.476 -0.1702 -1.3716 -0.2970 28653TIP3 H142533 2.274 6.929 0.432 0.5351 -2.0053 -1.8067 28653TIP3 H242534 2.345 6.797 0.417 -1.3572 -3.3049 0.0488 28654TIP3 OH242535 4.404 2.491 11.472 0.2188 -0.0660 -0.2251 28654TIP3 H142536 4.450 2.433 11.412 0.7464 0.3169 -0.2003 28654TIP3 H242537 4.377 2.566 11.418 -0.3174 -0.2510 -0.2249 28655TIP3 OH242538 4.276 4.303 12.273 0.5265 0.0723 -0.2631 28655TIP3 H142539 4.259 4.392 12.304 -1.6198 -0.4431 0.2800 28655TIP3 H242540 4.260 4.306 12.179 2.5939 0.6742 -0.6411 28656TIP3 OH242541 2.535 5.679 9.697 -0.6115 -0.6627 0.5138 28656TIP3 H142542 2.566 5.624 9.625 -1.4557 -0.9895 0.3898 28656TIP3 H242543 2.473 5.739 9.656 0.4823 0.5703 0.6005 28657TIP3 OH242544 0.695 5.406 1.720 -0.1591 0.5262 -0.3862 28657TIP3 H142545 0.719 5.495 1.696 0.0004 0.2830 -1.1657 28657TIP3 H242546 0.663 5.367 1.638 -0.7183 0.0286 0.0555 28658TIP3 OH242547 2.896 6.580 12.524 0.0384 -0.2408 -0.0764 28658TIP3 H142548 2.961 6.534 12.577 0.6487 1.1120 0.3978 28658TIP3 H242549 2.926 6.568 12.434 0.7398 0.0543 0.1121 28659TIP3 OH242550 5.093 0.887 4.071 -0.4788 0.3448 0.4003 28659TIP3 H142551 5.070 0.827 4.000 -2.4892 1.0403 0.3984 28659TIP3 H242552 5.057 0.972 4.043 -0.5391 0.8253 1.8642 28660TIP3 OH242553 9.427 6.189 2.146 0.3642 0.1348 -0.2057 28660TIP3 H142554 9.392 6.228 2.066 1.3411 2.4934 0.4364 28660TIP3 H242555 9.519 6.216 2.147 0.6655 -0.8875 1.1067 28661TIP3 OH242556 0.564 4.975 3.993 0.2004 0.5573 -0.5426 28661TIP3 H142557 0.502 5.007 3.928 -0.9491 1.0789 0.7549 28661TIP3 H242558 0.511 4.959 4.071 1.6730 0.8561 0.5638 28662TIP3 OH242559 1.744 9.232 13.472 0.0440 0.0833 -0.1235 28662TIP3 H142560 1.803 9.215 13.399 0.4593 0.9580 -0.0106 28662TIP3 H242561 1.715 9.323 13.459 1.2714 0.7804 1.5517 28663TIP3 OH242562 10.058 4.666 11.546 0.2160 0.5822 0.0693 28663TIP3 H142563 10.141 4.713 11.548 0.8424 -0.3045 -2.1901 28663TIP3 H242564 10.082 4.576 11.523 -1.2783 0.0270 0.5889 28664TIP3 OH242565 9.626 1.899 11.799 -0.3688 0.1870 0.6799 28664TIP3 H142566 9.629 1.900 11.895 -1.7397 0.1918 0.7478 28664TIP3 H242567 9.690 1.964 11.772 -0.8744 1.1278 1.6445 28665TIP3 OH242568 1.959 2.857 4.986 0.0485 0.0683 0.1192 28665TIP3 H142569 2.035 2.860 5.044 -0.1694 -1.5439 0.5322 28665TIP3 H242570 1.893 2.809 5.036 0.1976 -2.3501 -1.8070 28666TIP3 OH242571 4.706 1.385 1.388 -0.0192 -0.2424 0.4018 28666TIP3 H142572 4.693 1.297 1.355 0.3236 -0.7936 1.6761 28666TIP3 H242573 4.638 1.437 1.345 1.1535 -0.6354 -2.0624 28667TIP3 OH242574 3.885 7.088 4.351 0.0085 0.0256 -0.0911 28667TIP3 H142575 3.837 7.170 4.339 -0.4043 -0.1824 0.1038 28667TIP3 H242576 3.927 7.097 4.436 -0.4231 -0.1516 0.1448 28668TIP3 OH242577 7.930 0.032 2.934 0.2650 0.3247 0.4984 28668TIP3 H142578 7.944 0.074 2.849 3.0258 -1.3473 0.0075 28668TIP3 H242579 7.937 0.103 2.998 -0.1278 1.3243 -0.5372 28669TIP3 OH242580 8.174 4.047 1.038 0.1063 -0.1885 -0.1663 28669TIP3 H142581 8.097 4.021 0.987 0.2713 -0.1509 -0.4327 28669TIP3 H242582 8.205 4.127 0.995 -0.6322 0.6838 0.8690 28670TIP3 OH242583 3.648 6.765 1.951 -0.7119 0.1038 -0.0009 28670TIP3 H142584 3.715 6.754 2.018 -0.9251 1.4158 0.4467 28670TIP3 H242585 3.568 6.730 1.991 -0.5382 -0.4414 -0.1218 28671TIP3 OH242586 4.761 1.081 2.776 0.0092 0.3357 -0.4891 28671TIP3 H142587 4.845 1.128 2.776 0.8403 -1.0536 0.6477 28671TIP3 H242588 4.717 1.111 2.697 1.6125 1.0518 -1.1559 28672TIP3 OH242589 6.717 0.256 0.936 0.5555 0.4076 -1.0402 28672TIP3 H142590 6.655 0.227 0.869 -0.5031 -1.6542 0.6728 28672TIP3 H242591 6.757 0.334 0.900 -1.0792 0.2745 -3.3907 28673TIP3 OH242592 3.349 5.193 4.806 -0.1042 0.5081 -0.2472 28673TIP3 H142593 3.267 5.219 4.846 -0.7778 0.5329 -1.5843 28673TIP3 H242594 3.405 5.270 4.813 0.0248 0.3189 1.1418 28674TIP3 OH242595 11.369 4.935 3.528 -0.7877 0.1659 0.1165 28674TIP3 H142596 11.389 4.857 3.476 -0.1767 -0.3722 1.1408 28674TIP3 H242597 11.305 4.983 3.475 -1.1955 -1.0382 -0.5132 28675TIP3 OH242598 2.270 5.057 2.375 -0.1006 -0.0067 -0.0128 28675TIP3 H142599 2.217 5.000 2.318 -0.1998 1.7903 -1.8164 28675TIP3 H242600 2.218 5.064 2.456 -1.8364 0.3672 -1.1068 28676TIP3 OH242601 10.241 3.009 4.321 0.0238 0.1812 -0.4372 28676TIP3 H142602 10.244 3.099 4.291 -1.2748 -0.1067 -1.5661 28676TIP3 H242603 10.148 2.993 4.340 0.1193 -1.0816 -0.8998 28677TIP3 OH242604 10.633 3.796 2.829 0.2880 -1.0443 0.0107 28677TIP3 H142605 10.637 3.736 2.754 0.2681 -0.5468 -0.3911 28677TIP3 H242606 10.705 3.857 2.815 0.3776 -1.0349 0.4811 28678TIP3 OH242607 3.644 2.965 4.351 -0.0686 0.7102 0.0800 28678TIP3 H142608 3.639 2.987 4.444 1.4447 -3.3341 1.3685 28678TIP3 H242609 3.567 2.910 4.336 0.8192 -0.4409 -0.4066 28679TIP3 OH242610 2.036 8.747 12.502 -0.4207 -0.0442 1.3363 28679TIP3 H142611 2.063 8.831 12.540 -0.6989 0.0709 1.2792 28679TIP3 H242612 2.089 8.682 12.548 1.7012 0.3368 -0.3652 28680TIP3 OH242613 5.903 0.415 2.720 0.2081 -0.5591 0.0399 28680TIP3 H142614 5.904 0.336 2.774 -0.1316 -0.3471 0.3637 28680TIP3 H242615 5.995 0.434 2.703 0.3028 -0.8161 0.2645 28681TIP3 OH242616 7.580 5.285 1.747 -0.1618 -0.0535 -0.1476 28681TIP3 H142617 7.588 5.306 1.654 -1.1889 2.6680 0.2882 28681TIP3 H242618 7.636 5.349 1.790 -3.3212 1.9969 1.2999 28682TIP3 OH242619 2.517 6.781 3.369 0.0161 -0.2707 0.4681 28682TIP3 H142620 2.433 6.814 3.336 0.2134 -1.5365 -1.4594 28682TIP3 H242621 2.579 6.850 3.347 -0.2508 -0.0481 0.4027 28683TIP3 OH242622 9.274 3.862 9.733 -0.0376 0.0908 0.1431 28683TIP3 H142623 9.194 3.913 9.716 0.3289 0.4056 -0.7477 28683TIP3 H242624 9.337 3.926 9.766 -0.5643 -0.4183 2.2872 28684TIP3 OH242625 1.724 10.321 3.476 0.2008 0.3458 -0.1848 28684TIP3 H142626 1.720 10.241 3.424 -1.1024 0.1442 0.2176 28684TIP3 H242627 1.639 10.362 3.465 0.3344 0.9306 0.8027 28685TIP3 OH242628 1.903 2.420 10.004 0.0818 -0.0313 0.2146 28685TIP3 H142629 1.961 2.363 10.055 -1.0438 -0.5111 1.0140 28685TIP3 H242630 1.925 2.401 9.913 -0.2620 -1.7730 0.4587 28686TIP3 OH242631 11.010 3.500 4.921 -0.2435 0.4309 0.0333 28686TIP3 H142632 11.050 3.470 4.840 -0.0649 0.3742 0.1413 28686TIP3 H242633 11.084 3.528 4.975 -0.4710 3.3584 -0.9636 28687TIP3 OH242634 1.025 0.415 4.368 0.6502 -0.1034 -0.0012 28687TIP3 H142635 1.021 0.502 4.408 -1.1506 0.0025 -0.3485 28687TIP3 H242636 0.966 0.361 4.421 0.5207 -0.7061 -0.7370 28688TIP3 OH242637 3.653 11.332 1.880 1.2463 0.5046 -0.0759 28688TIP3 H142638 3.723 11.374 1.930 0.5282 -0.0931 1.4971 28688TIP3 H242639 3.668 11.238 1.893 -0.4975 0.3840 1.2356 28689TIP3 OH242640 2.699 2.880 4.404 -0.1635 -0.0067 -0.2575 28689TIP3 H142641 2.628 2.939 4.379 -1.2444 -0.9735 0.4936 28689TIP3 H242642 2.677 2.852 4.493 0.9280 -0.6708 -0.1807 28690TIP3 OH242643 11.350 8.971 11.478 -0.5826 -0.0708 -0.0007 28690TIP3 H142644 11.358 8.971 11.383 -0.1878 0.9717 0.0183 28690TIP3 H242645 11.360 8.879 11.503 -1.6313 -0.4883 -1.0282 28691TIP3 OH242646 5.913 8.669 3.155 0.1845 0.8442 -0.3606 28691TIP3 H142647 5.951 8.630 3.077 -0.3742 -0.0038 -0.2208 28691TIP3 H242648 5.820 8.648 3.150 0.1386 0.7895 0.5205 28692TIP3 OH242649 0.250 4.329 4.085 -0.2594 -0.3789 -0.1503 28692TIP3 H142650 0.309 4.314 4.010 0.1024 -1.3796 0.3224 28692TIP3 H242651 0.181 4.385 4.049 -0.5719 -1.5443 -1.4790 28693TIP3 OH242652 4.345 11.279 13.496 0.0213 -0.2886 -0.0849 28693TIP3 H142653 4.303 11.360 13.469 -1.0379 -1.2290 -1.3771 28693TIP3 H242654 4.391 11.249 13.418 1.1319 -0.4984 0.6360 28694TIP3 OH242655 2.801 1.704 1.475 0.3869 -0.3220 -0.0499 28694TIP3 H142656 2.870 1.638 1.482 -0.3841 -1.0836 0.4174 28694TIP3 H242657 2.784 1.731 1.565 2.1901 2.1330 -0.3262 28695TIP3 OH242658 11.030 10.315 0.906 -0.4024 0.3722 -0.5832 28695TIP3 H142659 11.082 10.306 0.986 -0.9964 2.1353 0.0587 28695TIP3 H242660 10.985 10.231 0.897 0.6609 -0.3108 0.1988 28696TIP3 OH242661 11.068 1.809 0.187 -0.0382 -0.3672 -0.8525 28696TIP3 H142662 11.114 1.826 0.105 -1.5675 0.1083 -1.6372 28696TIP3 H242663 11.011 1.734 0.168 -2.4593 1.4219 -1.1262 28697TIP3 OH242664 8.948 9.710 3.494 0.2437 -0.3006 -0.0737 28697TIP3 H142665 8.881 9.727 3.428 0.1041 0.8797 0.3583 28697TIP3 H242666 9.029 9.701 3.444 -0.2025 -1.6778 -0.5959 28698TIP3 OH242667 6.054 0.430 1.846 -0.0523 0.4671 0.2206 28698TIP3 H142668 6.065 0.416 1.752 -0.6335 1.5221 -0.0186 28698TIP3 H242669 5.977 0.379 1.870 0.4790 -0.3274 0.2641 28699TIP3 OH242670 7.558 2.033 13.374 -0.4249 0.3920 0.1603 28699TIP3 H142671 7.571 1.989 13.458 -1.8232 -0.0847 0.1545 28699TIP3 H242672 7.559 1.963 13.309 -1.7995 0.4540 0.0546 28700TIP3 OH242673 1.840 10.609 4.010 -0.1913 0.4344 0.4468 28700TIP3 H142674 1.817 10.683 3.954 0.3113 1.7363 1.8690 28700TIP3 H242675 1.769 10.604 4.073 -0.4452 -0.6093 0.0918 28701TIP3 OH242676 1.633 5.227 0.875 -0.0577 0.1238 0.4159 28701TIP3 H142677 1.643 5.318 0.904 -0.7139 0.3678 -0.1069 28701TIP3 H242678 1.720 5.201 0.845 0.4087 0.1895 1.6635 28702TIP3 OH242679 4.140 2.411 12.254 0.1446 0.4687 -0.5743 28702TIP3 H142680 4.044 2.409 12.259 -0.0393 0.4250 -2.9909 28702TIP3 H242681 4.166 2.320 12.242 0.2991 0.6409 -1.7425 28703TIP3 OH242682 7.033 10.136 11.208 -0.1422 0.3876 -0.3061 28703TIP3 H142683 6.996 10.150 11.295 -0.9216 -0.1728 -0.5347 28703TIP3 H242684 6.986 10.198 11.152 -0.6818 -0.2651 -0.5839 28704TIP3 OH242685 6.109 1.019 4.691 0.8465 0.4370 0.3592 28704TIP3 H142686 6.089 0.970 4.771 3.0409 -2.1864 -0.5389 28704TIP3 H242687 6.194 1.059 4.708 0.5803 1.2536 -0.1301 28705TIP3 OH242688 3.476 1.807 3.464 -0.2181 0.0307 0.2236 28705TIP3 H142689 3.390 1.813 3.424 0.3883 0.0146 -1.1294 28705TIP3 H242690 3.484 1.888 3.515 0.3612 1.8459 -2.5683 28706TIP3 OH242691 4.514 5.360 0.233 0.7902 -0.1312 0.5022 28706TIP3 H142692 4.587 5.302 0.257 3.1856 2.3504 -0.3340 28706TIP3 H242693 4.494 5.337 0.143 1.9164 0.4597 0.0845 28707TIP3 OH242694 0.780 10.161 0.651 -0.6580 -0.2489 -0.5415 28707TIP3 H142695 0.835 10.086 0.626 0.5528 0.9627 -1.6860 28707TIP3 H242696 0.761 10.147 0.744 0.1776 -1.5816 -0.5455 28708TIP3 OH242697 3.785 2.607 1.387 0.4160 -0.2353 -0.1155 28708TIP3 H142698 3.774 2.537 1.321 -0.8380 -0.5424 0.3886 28708TIP3 H242699 3.706 2.602 1.440 0.5573 1.2446 0.2649 28709TIP3 OH242700 0.789 9.843 13.448 -0.4599 -0.2974 -0.6222 28709TIP3 H142701 0.707 9.824 13.494 -0.7757 0.7325 -0.7253 28709TIP3 H242702 0.826 9.917 13.497 1.2645 -1.8134 0.4487 28710TIP3 OH242703 8.862 0.982 4.070 0.5720 -0.1652 0.1507 28710TIP3 H142704 8.809 0.974 4.150 1.8207 -0.5156 0.9616 28710TIP3 H242705 8.899 1.071 4.075 0.8959 -0.2982 0.1227 28711TIP3 OH242706 9.807 2.640 3.286 -0.1592 0.1200 0.3460 28711TIP3 H142707 9.814 2.629 3.381 0.2268 -2.5820 0.0821 28711TIP3 H242708 9.891 2.610 3.252 -1.1681 -1.3566 -0.9627 28712TIP3 OH242709 1.274 1.420 11.929 0.3411 0.0876 0.2190 28712TIP3 H142710 1.353 1.460 11.894 0.1437 -0.7533 -1.2600 28712TIP3 H242711 1.243 1.362 11.860 -1.7212 0.5757 0.6445 28713TIP3 OH242712 11.518 4.087 10.530 0.6388 -0.3805 -0.3705 28713TIP3 H142713 11.488 4.176 10.508 -2.2335 -0.7178 1.5871 28713TIP3 H242714 11.590 4.070 10.469 1.8006 3.5227 -0.3345 28714TIP3 OH242715 6.856 10.223 3.762 0.2562 0.5530 -0.0304 28714TIP3 H142716 6.871 10.199 3.853 0.9872 -2.3735 -0.7959 28714TIP3 H242717 6.943 10.218 3.721 0.0137 2.2593 -0.8341 28715TIP3 OH242718 4.403 8.943 1.314 -0.2092 0.1658 0.0821 28715TIP3 H142719 4.432 8.891 1.239 -0.4538 0.7895 -0.4619 28715TIP3 H242720 4.445 8.903 1.390 1.6078 0.6827 -0.5982 28716TIP3 OH242721 10.209 9.202 1.911 -0.0718 -0.1602 0.1277 28716TIP3 H142722 10.248 9.178 1.827 -1.5318 0.6175 -0.8240 28716TIP3 H242723 10.116 9.181 1.900 -0.5213 1.2447 1.0480 28717TIP3 OH242724 7.436 7.599 0.089 -0.3486 0.2255 0.7635 28717TIP3 H142725 7.412 7.621 -0.001 2.7567 1.4223 0.1048 28717TIP3 H242726 7.478 7.513 0.083 -0.1239 0.3111 1.0679 28718TIP3 OH242727 1.511 6.580 10.908 0.3060 -0.9078 -0.3927 28718TIP3 H142728 1.572 6.634 10.959 0.9411 -1.6514 -0.3418 28718TIP3 H242729 1.542 6.588 10.818 0.3494 -1.1145 -0.3971 28719TIP3 OH242730 4.914 6.323 2.272 -0.9369 -0.1890 -0.1197 28719TIP3 H142731 4.844 6.257 2.270 -1.7215 0.5789 0.6131 28719TIP3 H242732 4.948 6.325 2.183 -1.6944 -0.7676 -0.4362 28720TIP3 OH242733 7.448 6.840 1.047 0.1590 0.1362 0.3455 28720TIP3 H142734 7.518 6.865 0.988 -1.7373 0.8313 -1.7667 28720TIP3 H242735 7.436 6.746 1.032 1.1943 -0.1859 1.4023 28721TIP3 OH242736 4.093 2.593 1.397 0.5743 -1.4839 -0.1926 28721TIP3 H142737 4.000 2.594 1.378 0.6526 2.4808 -1.3771 28721TIP3 H242738 4.135 2.572 1.314 0.7505 -1.2923 -0.1537 28722TIP3 OH242739 0.481 11.088 1.642 -0.1884 0.3172 0.1658 28722TIP3 H142740 0.531 11.167 1.624 -0.4282 0.1327 -1.4260 28722TIP3 H242741 0.547 11.022 1.664 0.1758 0.3906 -0.7093 28723TIP3 OH242742 1.354 11.294 1.944 -0.2430 -1.0268 0.3214 28723TIP3 H142743 1.361 11.201 1.924 0.0674 -0.4828 -2.4180 28723TIP3 H242744 1.443 11.327 1.935 -0.6652 -0.1313 -0.6614 28724TIP3 OH242745 3.512 2.948 1.297 -0.1681 -0.4178 0.2138 28724TIP3 H142746 3.462 3.029 1.286 0.6591 0.1451 0.5005 28724TIP3 H242747 3.447 2.878 1.286 -0.8135 0.2680 -0.4999 28725TIP3 OH242748 8.666 5.646 9.091 -0.2397 -0.6324 -0.0563 28725TIP3 H142749 8.594 5.687 9.042 0.3380 0.9134 0.3361 28725TIP3 H242750 8.698 5.577 9.034 -1.6739 -0.9767 -0.4764 28726TIP3 OH242751 9.988 7.079 10.012 -0.4038 -0.1862 -0.3574 28726TIP3 H142752 9.944 7.142 9.955 0.2599 1.3588 0.7731 28726TIP3 H242753 10.031 7.018 9.952 1.0406 1.9261 -1.5560 28727TIP3 OH242754 3.113 5.358 4.570 0.0584 0.1380 0.4816 28727TIP3 H142755 3.088 5.382 4.659 2.3201 0.6445 1.0280 28727TIP3 H242756 3.185 5.297 4.581 1.1178 1.0680 -0.9925 28728TIP3 OH242757 0.014 5.525 2.039 0.1580 0.7400 0.3295 28728TIP3 H142758 -0.062 5.468 2.024 1.0650 -0.5028 0.3225 28728TIP3 H242759 0.051 5.539 1.952 1.8143 -1.3742 0.6226 28729TIP3 OH242760 0.094 3.042 2.185 -1.0848 -0.4501 0.1176 28729TIP3 H142761 0.097 2.995 2.102 -1.8358 0.8749 -0.7042 28729TIP3 H242762 0.135 3.127 2.166 0.8298 -0.9381 1.7146 28730TIP3 OH242763 2.741 7.711 1.179 -0.3424 0.2556 -0.1419 28730TIP3 H142764 2.756 7.803 1.160 -0.1308 0.2170 -0.1700 28730TIP3 H242765 2.734 7.670 1.092 0.6489 0.0743 -0.1507 28731TIP3 OH242766 7.928 1.457 12.614 -0.0977 0.1514 -0.1797 28731TIP3 H142767 7.911 1.519 12.685 1.3103 -0.9601 1.1830 28731TIP3 H242768 7.954 1.512 12.540 0.9884 1.2073 0.9555 28732TIP3 OH242769 1.708 5.949 2.149 -0.1793 0.5377 0.2401 28732TIP3 H142770 1.652 5.956 2.227 -0.9969 -2.9855 0.1391 28732TIP3 H242771 1.781 5.895 2.177 1.3996 2.1318 -0.6037 28733TIP3 OH242772 11.175 3.665 0.426 -0.0351 0.3997 0.2319 28733TIP3 H142773 11.262 3.698 0.448 0.6491 -1.6789 0.9025 28733TIP3 H242774 11.118 3.741 0.432 1.0745 1.1371 3.6824 28734TIP3 OH242775 10.372 3.681 2.890 -0.9743 -0.0860 -0.1969 28734TIP3 H142776 10.395 3.609 2.831 -2.1809 -0.8728 0.2575 28734TIP3 H242777 10.452 3.733 2.895 0.1565 -1.7496 -0.0201 28735TIP3 OH242778 1.769 6.381 10.612 -0.1001 -0.5838 -0.0609 28735TIP3 H142779 1.814 6.301 10.640 0.2371 0.1333 1.5461 28735TIP3 H242780 1.781 6.383 10.517 0.9801 -1.7717 0.0184 28736TIP3 OH242781 4.247 1.515 2.788 0.7479 0.4802 -0.1071 28736TIP3 H142782 4.196 1.515 2.707 -1.8304 0.2746 1.4216 28736TIP3 H242783 4.312 1.446 2.775 0.0031 0.0451 -1.7800 28737TIP3 OH242784 10.754 7.908 1.949 0.0884 -0.4660 -0.1169 28737TIP3 H142785 10.748 7.996 1.911 0.3441 -0.8336 -1.0480 28737TIP3 H242786 10.843 7.903 1.984 -0.2411 -0.0250 0.8077 28738TIP3 OH242787 1.162 7.164 0.729 -0.0003 0.2088 -0.2030 28738TIP3 H142788 1.110 7.225 0.781 1.5267 2.0136 -0.6796 28738TIP3 H242789 1.236 7.142 0.786 -0.1713 -0.6532 -0.3063 28739TIP3 OH242790 4.055 5.194 5.400 -0.1203 0.2367 0.1390 28739TIP3 H142791 3.968 5.221 5.426 -1.1760 -1.2580 -1.5906 28739TIP3 H242792 4.045 5.103 5.371 2.1610 -0.2383 0.6003 28740TIP3 OH242793 7.401 4.859 3.372 0.3922 0.3312 0.1548 28740TIP3 H142794 7.371 4.823 3.455 0.1073 0.4533 0.1074 28740TIP3 H242795 7.470 4.800 3.343 -1.4847 -1.4281 -0.9653 28741TIP3 OH242796 3.799 1.102 9.876 0.2036 0.0785 -0.6121 28741TIP3 H142797 3.825 1.083 9.967 -0.1496 0.8346 -0.3424 28741TIP3 H242798 3.706 1.077 9.872 0.0546 0.6127 -0.5871 28742TIP3 OH242799 4.352 3.819 2.763 -0.2763 0.1148 0.2235 28742TIP3 H142800 4.360 3.840 2.670 1.6108 0.4322 0.4338 28742TIP3 H242801 4.272 3.766 2.768 -0.2233 -0.2088 -1.6272 28743TIP3 OH242802 8.158 1.291 9.161 -0.2872 -0.5448 -0.5432 28743TIP3 H142803 8.221 1.285 9.232 0.3748 -0.7346 -1.1338 28743TIP3 H242804 8.201 1.248 9.087 -0.7626 0.0818 -1.1981 28744TIP3 OH242805 1.868 7.500 3.257 -0.4032 -0.3379 -0.4601 28744TIP3 H142806 1.824 7.439 3.316 -1.2427 -0.8087 -1.5467 28744TIP3 H242807 1.901 7.569 3.315 1.7457 -2.4257 0.9830 28745TIP3 OH242808 6.276 5.921 2.486 -0.8841 -0.4504 -0.6566 28745TIP3 H142809 6.185 5.928 2.458 -0.7200 -0.2188 -1.1235 28745TIP3 H242810 6.276 5.848 2.548 -1.4969 -0.0690 -0.2016 28746TIP3 OH242811 7.868 11.472 3.160 0.4488 0.2469 -0.0817 28746TIP3 H142812 7.775 11.450 3.151 0.5886 0.0147 -1.1385 28746TIP3 H242813 7.875 11.563 3.130 0.4788 0.4473 0.5283 28747TIP3 OH242814 1.588 1.560 3.656 -0.3097 -0.4785 0.1374 28747TIP3 H142815 1.542 1.496 3.601 -1.0150 -2.5316 2.9154 28747TIP3 H242816 1.674 1.521 3.671 0.5103 0.8811 -0.8026 28748TIP3 OH242817 2.903 4.949 4.235 0.2252 0.1400 -0.1995 28748TIP3 H142818 2.822 4.924 4.192 -1.5236 0.2137 2.7671 28748TIP3 H242819 2.876 5.008 4.306 2.6410 -0.9393 1.7904 28749TIP3 OH242820 2.743 0.217 5.081 -0.3864 0.3851 0.0773 28749TIP3 H142821 2.835 0.242 5.088 -0.6271 1.3543 -0.1314 28749TIP3 H242822 2.738 0.134 5.128 0.4573 0.6642 0.6957 28750TIP3 OH242823 2.913 8.406 2.304 0.1756 0.0237 -0.3391 28750TIP3 H142824 2.907 8.314 2.332 -0.5013 0.3171 0.5385 28750TIP3 H242825 2.868 8.409 2.220 -3.1715 0.1958 1.2994 28751TIP3 OH242826 2.840 0.962 0.390 -0.2497 -0.1966 -0.0650 28751TIP3 H142827 2.793 1.041 0.362 1.1585 0.1294 -1.7410 28751TIP3 H242828 2.927 0.993 0.412 0.1782 -1.2089 -0.2729 28752TIP3 OH242829 2.717 6.121 5.581 -0.0515 0.1030 -0.0390 28752TIP3 H142830 2.737 6.186 5.647 0.7416 -1.2026 1.0615 28752TIP3 H242831 2.621 6.110 5.585 -0.4038 2.2501 -1.3210 28753TIP3 OH242832 5.509 9.529 1.600 0.1739 0.3737 0.5028 28753TIP3 H142833 5.464 9.517 1.516 -0.1598 0.2412 0.6951 28753TIP3 H242834 5.552 9.445 1.616 0.8128 0.6279 0.1337 28754TIP3 OH242835 4.158 10.283 12.064 0.2718 -0.1600 0.1009 28754TIP3 H142836 4.227 10.258 12.126 0.4605 -1.2354 -0.5183 28754TIP3 H242837 4.202 10.284 11.979 0.1166 1.7032 -0.0078 28755TIP3 OH242838 5.505 2.420 1.324 0.4061 0.0409 -0.4255 28755TIP3 H142839 5.525 2.511 1.302 -1.0806 0.5156 0.0904 28755TIP3 H242840 5.410 2.416 1.331 0.4621 -1.4570 0.0116 28756TIP3 OH242841 2.231 2.314 11.305 -0.1285 -0.1623 -0.4558 28756TIP3 H142842 2.217 2.409 11.301 -1.1494 -0.2861 -0.1892 28756TIP3 H242843 2.161 2.283 11.362 0.0620 -1.1097 -0.7304 28757TIP3 OH242844 1.372 4.082 2.779 0.1764 0.5512 0.0579 28757TIP3 H142845 1.391 4.174 2.798 -1.3068 0.8500 0.2185 28757TIP3 H242846 1.315 4.054 2.850 -0.1491 -0.2272 -0.4979 28758TIP3 OH242847 7.302 4.945 1.438 -0.5196 -0.4544 -0.1220 28758TIP3 H142848 7.296 5.002 1.514 -0.2794 1.7928 -1.6692 28758TIP3 H242849 7.319 4.858 1.473 -2.4174 0.1060 2.4508 28759TIP3 OH242850 4.455 8.138 10.814 0.0264 0.1041 -0.2767 28759TIP3 H142851 4.528 8.075 10.815 -0.3134 -0.3286 -1.2875 28759TIP3 H242852 4.413 8.124 10.729 0.0693 1.8697 -0.6090 28760TIP3 OH242853 7.568 11.268 12.005 0.0879 -0.4361 -0.3182 28760TIP3 H142854 7.558 11.214 12.084 0.3726 -1.8740 -1.2380 28760TIP3 H242855 7.595 11.354 12.039 4.5074 -2.0611 1.0451 28761TIP3 OH242856 1.897 5.385 4.182 -0.1585 -0.1068 -0.3276 28761TIP3 H142857 1.937 5.300 4.162 0.3573 -0.4529 1.9259 28761TIP3 H242858 1.930 5.443 4.113 4.3059 -0.3973 1.2180 28762TIP3 OH242859 6.563 2.575 12.715 0.1016 -0.1654 -0.1049 28762TIP3 H142860 6.514 2.553 12.794 2.0502 -0.7413 0.9984 28762TIP3 H242861 6.606 2.493 12.689 -0.3858 0.0429 -1.7082 28763TIP3 OH242862 2.897 9.467 3.611 0.1985 -0.2090 0.6523 28763TIP3 H142863 2.900 9.476 3.516 2.2828 -0.8821 0.5924 28763TIP3 H242864 2.947 9.542 3.644 0.3890 -0.5465 1.1442 28764TIP3 OH242865 10.575 2.689 2.353 -0.1586 0.1710 0.4498 28764TIP3 H142866 10.505 2.721 2.296 0.3813 0.5147 -0.0357 28764TIP3 H242867 10.571 2.745 2.430 -0.6457 -0.0442 0.5847 28765TIP3 OH242868 3.192 0.396 4.390 0.4348 -0.2196 -0.6861 28765TIP3 H142869 3.180 0.456 4.316 -0.9970 -0.4655 -0.6841 28765TIP3 H242870 3.227 0.316 4.352 1.1408 0.1698 -0.8710 28766TIP3 OH242871 4.403 2.811 2.374 0.3555 -0.0486 0.1902 28766TIP3 H142872 4.480 2.868 2.371 -1.2467 2.3359 1.2292 28766TIP3 H242873 4.438 2.724 2.393 3.0144 0.3091 -2.2685 28767TIP3 OH242874 11.078 4.643 2.287 -0.2832 0.3361 -0.0134 28767TIP3 H142875 11.127 4.562 2.279 -0.5939 0.1673 -0.2422 28767TIP3 H242876 11.138 4.704 2.330 -0.4354 -0.3326 1.1622 28768TIP3 OH242877 3.815 2.352 3.914 0.1003 0.5620 -0.2413 28768TIP3 H142878 3.888 2.389 3.864 -0.7881 -1.5753 -3.4696 28768TIP3 H242879 3.753 2.424 3.922 0.9121 1.3792 -0.9707 28769TIP3 OH242880 7.425 3.688 1.210 0.0853 0.2704 0.0287 28769TIP3 H142881 7.426 3.778 1.178 2.6082 0.4313 0.3310 28769TIP3 H242882 7.488 3.687 1.282 0.0887 -1.7268 0.0684 28770TIP3 OH242883 9.636 8.334 3.620 0.1633 -0.6076 0.1759 28770TIP3 H142884 9.720 8.345 3.664 -0.2634 0.1426 0.8324 28770TIP3 H242885 9.645 8.251 3.571 1.3787 -0.3818 -0.0209 28771TIP3 OH242886 7.654 1.960 4.067 -0.5377 0.5301 0.2899 28771TIP3 H142887 7.688 2.023 4.003 0.7693 -0.9464 -0.5708 28771TIP3 H242888 7.575 1.925 4.026 -0.3503 0.4353 0.0018 28772TIP3 OH242889 11.150 7.984 0.793 -0.3525 -0.5695 -0.2788 28772TIP3 H142890 11.178 8.064 0.838 -1.8368 -0.5893 0.7554 28772TIP3 H242891 11.231 7.946 0.759 0.5096 0.7987 0.1530 28773TIP3 OH242892 2.481 1.460 10.149 -0.5345 -0.5702 0.2416 28773TIP3 H142893 2.415 1.528 10.137 -0.9999 -1.3149 -1.7122 28773TIP3 H242894 2.431 1.378 10.157 0.1164 -1.0873 -0.8184 28774TIP3 OH242895 5.266 3.661 13.433 0.4103 0.4767 -0.0125 28774TIP3 H142896 5.247 3.568 13.430 0.5125 0.4415 0.4465 28774TIP3 H242897 5.303 3.680 13.346 -0.5578 0.3050 -0.4767 28775TIP3 OH242898 5.490 1.528 1.920 -0.4680 -0.5604 0.0776 28775TIP3 H142899 5.575 1.553 1.957 -0.3825 -0.7051 -0.0184 28775TIP3 H242900 5.426 1.555 1.986 -0.7396 3.4431 -1.5516 28776TIP3 OH242901 5.701 8.525 4.725 0.1973 0.1885 -0.1543 28776TIP3 H142902 5.637 8.534 4.795 0.9103 1.4625 0.3760 28776TIP3 H242903 5.720 8.615 4.698 2.7980 -0.0020 0.7106 28777TIP3 OH242904 1.701 3.752 0.968 -0.4942 0.2268 0.5298 28777TIP3 H142905 1.721 3.740 0.875 -3.0404 -2.4677 0.1868 28777TIP3 H242906 1.618 3.801 0.968 -2.1890 -2.4584 1.1320 28778TIP3 OH242907 3.340 10.286 11.596 0.0515 0.6182 -0.3769 28778TIP3 H142908 3.333 10.251 11.685 0.8272 1.4087 0.0077 28778TIP3 H242909 3.316 10.213 11.540 1.6222 -0.5454 0.3953 28779TIP3 OH242910 3.587 5.398 1.932 0.6998 0.0899 -0.2669 28779TIP3 H142911 3.681 5.386 1.945 0.9263 0.0719 -1.7129 28779TIP3 H242912 3.564 5.334 1.864 -0.5233 -0.4350 0.6038 28780TIP3 OH242913 5.084 7.345 2.595 -0.4664 0.1470 0.2382 28780TIP3 H142914 5.057 7.401 2.522 0.5293 0.2043 -0.0936 28780TIP3 H242915 5.092 7.258 2.556 1.5580 0.4400 -0.1079 28781TIP3 OH242916 10.014 2.081 4.213 0.4160 -0.1302 -0.2344 28781TIP3 H142917 10.095 2.080 4.264 0.8010 -0.3506 -0.8295 28781TIP3 H242918 9.945 2.059 4.275 0.5933 1.5815 0.6227 28782TIP3 OH242919 4.845 3.811 10.819 0.3017 0.6518 0.0673 28782TIP3 H142920 4.873 3.883 10.874 -0.0261 0.1874 0.8589 28782TIP3 H242921 4.829 3.739 10.880 -3.7818 1.2111 -0.0834 28783TIP3 OH242922 3.825 7.540 4.114 -0.4218 0.0302 -0.0304 28783TIP3 H142923 3.900 7.488 4.083 0.0413 -0.8163 2.2720 28783TIP3 H242924 3.760 7.533 4.044 1.0390 -0.5690 -1.3884 28784TIP3 OH242925 9.131 4.279 0.064 0.4536 0.2288 0.1860 28784TIP3 H142926 9.198 4.221 0.028 -0.6497 -0.1784 -1.2896 28784TIP3 H242927 9.066 4.221 0.102 -0.1328 0.5252 -0.3439 28785TIP3 OH242928 7.289 1.278 4.043 -0.0266 0.2844 0.1318 28785TIP3 H142929 7.264 1.284 3.951 -0.2313 0.6736 0.2107 28785TIP3 H242930 7.294 1.184 4.060 2.1089 0.1734 -0.8369 28786TIP3 OH242931 2.445 4.340 4.257 0.1537 0.2935 -0.1992 28786TIP3 H142932 2.385 4.402 4.297 0.9903 0.7205 0.4084 28786TIP3 H242933 2.496 4.305 4.330 0.8234 0.1371 -0.7327 28787TIP3 OH242934 8.334 11.123 8.891 -0.1580 0.2146 -0.6000 28787TIP3 H142935 8.366 11.202 8.849 2.7635 -0.9394 -0.7717 28787TIP3 H242936 8.360 11.052 8.832 3.2665 -1.3891 2.3938 28788TIP3 OH242937 3.184 8.444 2.184 0.2379 -0.3333 -0.9261 28788TIP3 H142938 3.110 8.415 2.237 -0.2327 2.3708 0.0849 28788TIP3 H242939 3.261 8.418 2.233 -0.1025 -0.8713 -0.6664 28789TIP3 OH242940 4.111 5.952 2.880 0.0647 -0.8168 -0.0244 28789TIP3 H142941 4.132 5.927 2.790 -1.7620 -0.3140 -0.6387 28789TIP3 H242942 4.032 6.006 2.872 1.2690 1.3478 1.6562 28790TIP3 OH242943 6.189 2.061 11.448 0.4234 -0.5477 -0.0756 28790TIP3 H142944 6.164 2.096 11.363 -3.9542 1.2761 1.6616 28790TIP3 H242945 6.244 2.130 11.487 0.8845 -0.5614 -0.6822 28791TIP3 OH242946 6.900 0.180 9.405 -0.1055 0.0977 0.7907 28791TIP3 H142947 6.968 0.196 9.340 -0.7498 3.0046 0.6913 28791TIP3 H242948 6.940 0.118 9.466 1.3130 -0.9761 -1.1296 28792TIP3 OH242949 9.538 6.992 1.883 0.2223 -0.1556 0.0227 28792TIP3 H142950 9.473 7.018 1.948 -0.1019 0.6540 -0.6201 28792TIP3 H242951 9.517 6.901 1.864 -0.2319 -0.1325 0.3910 28793TIP3 OH242952 4.607 2.297 11.632 -0.1540 0.0680 -0.1179 28793TIP3 H142953 4.604 2.375 11.577 0.8201 1.5987 1.8818 28793TIP3 H242954 4.687 2.252 11.605 0.4739 0.9593 0.2188 28794TIP3 OH242955 7.098 0.824 11.151 0.1976 -0.0533 0.1293 28794TIP3 H142956 7.113 0.910 11.189 0.3222 0.4566 -1.0628 28794TIP3 H242957 7.176 0.805 11.100 1.2122 -1.8968 2.1857 28795TIP3 OH242958 6.498 2.026 1.253 -0.1241 -0.1559 -0.6921 28795TIP3 H142959 6.467 2.025 1.163 -1.3377 -1.1553 -0.2728 28795TIP3 H242960 6.442 1.965 1.300 0.1090 0.7586 0.8789 28796TIP3 OH242961 6.023 4.780 3.052 -0.0435 -0.0394 1.3105 28796TIP3 H142962 6.082 4.766 3.126 1.1797 -0.4646 0.2845 28796TIP3 H242963 5.988 4.869 3.065 0.1256 -0.1249 2.3951 28797TIP3 OH242964 4.014 4.772 3.871 0.0347 0.5885 0.4966 28797TIP3 H142965 4.102 4.733 3.866 0.6364 1.9025 0.3049 28797TIP3 H242966 4.015 4.842 3.806 -2.5839 -1.9178 -2.6009 28798TIP3 OH242967 1.942 6.347 11.382 -0.3732 0.3281 0.6386 28798TIP3 H142968 1.963 6.259 11.350 0.0630 -0.2235 2.3600 28798TIP3 H242969 1.877 6.333 11.451 -0.5476 1.3830 0.7053 28799TIP3 OH242970 7.160 4.947 13.490 -0.6081 0.2553 0.4036 28799TIP3 H142971 7.165 4.858 13.456 0.7748 0.0305 1.1377 28799TIP3 H242972 7.088 4.987 13.441 -1.1027 -1.1810 -0.0990 28800TIP3 OH242973 5.610 3.036 13.516 -0.2292 0.1569 0.3931 28800TIP3 H142974 5.569 3.097 13.577 -1.7117 1.3736 -1.6851 28800TIP3 H242975 5.545 2.966 13.505 0.3062 -0.3929 0.7006 28801TIP3 OH242976 1.182 2.908 1.249 -0.0806 0.2627 0.8935 28801TIP3 H142977 1.153 2.820 1.227 -1.4867 0.0343 3.2613 28801TIP3 H242978 1.107 2.963 1.227 0.6281 0.8452 -0.1599 28802TIP3 OH242979 0.720 9.657 10.526 -0.3834 -0.0284 0.5278 28802TIP3 H142980 0.742 9.593 10.459 1.7521 1.4469 -0.2616 28802TIP3 H242981 0.657 9.716 10.483 -0.2442 -0.0046 0.3581 28803TIP3 OH242982 1.464 1.752 2.288 0.5157 0.3379 -0.0589 28803TIP3 H142983 1.419 1.783 2.367 -0.1512 1.3574 -0.8057 28803TIP3 H242984 1.409 1.681 2.255 -0.2222 1.1348 -0.5984 28804TIP3 OH242985 1.405 5.314 0.026 -0.0769 -0.0837 -0.3073 28804TIP3 H142986 1.439 5.340 0.111 1.0832 -0.3444 -0.6727 28804TIP3 H242987 1.389 5.220 0.033 -2.6698 0.3298 0.4783 28805TIP3 OH242988 2.314 11.495 12.612 -0.1263 0.7765 0.1825 28805TIP3 H142989 2.404 11.462 12.616 0.1542 1.5527 0.5948 28805TIP3 H242990 2.288 11.482 12.521 0.4796 0.7347 0.0073 28806TIP3 OH242991 4.079 5.212 4.758 0.1263 -0.1122 -0.4169 28806TIP3 H142992 4.119 5.128 4.734 2.0641 0.8242 -0.5597 28806TIP3 H242993 3.986 5.200 4.738 0.1546 -2.5749 0.5336 28807TIP3 OH242994 8.246 11.288 1.714 0.3854 0.2751 -0.2652 28807TIP3 H142995 8.183 11.346 1.672 2.4337 3.0422 0.1831 28807TIP3 H242996 8.246 11.315 1.806 -0.5474 -2.3995 0.6169 28808TIP3 OH242997 5.817 4.778 1.285 0.0796 -0.6845 0.2250 28808TIP3 H142998 5.860 4.742 1.207 0.7485 -0.7602 0.6198 28808TIP3 H242999 5.725 4.787 1.260 0.5444 0.6704 -1.0643 28809TIP3 OH243000 6.204 3.723 0.210 -0.0517 -0.3460 -0.1947 28809TIP3 H143001 6.188 3.653 0.146 -0.1863 -0.1433 -0.3858 28809TIP3 H243002 6.118 3.738 0.250 0.0030 -0.3747 -0.0686 28810TIP3 OH243003 2.611 0.845 3.012 -0.3593 -0.5226 -0.3533 28810TIP3 H143004 2.579 0.773 2.958 -1.4151 0.8978 -1.7250 28810TIP3 H243005 2.679 0.887 2.959 -1.2551 0.7648 -0.5332 28811TIP3 OH243006 1.766 2.186 0.247 -0.1913 0.0482 -0.1697 28811TIP3 H143007 1.708 2.189 0.322 -1.2695 0.3198 -0.9887 28811TIP3 H243008 1.853 2.205 0.283 -0.4307 -1.2851 1.2171 28812TIP3 OH243009 2.034 5.630 11.572 -1.0489 -0.8226 -0.1200 28812TIP3 H143010 2.047 5.714 11.527 -1.1723 -1.5648 -1.5979 28812TIP3 H243011 2.056 5.649 11.663 -2.1722 1.0924 -0.1791 28813TIP3 OH243012 9.907 6.081 9.538 -0.1891 -0.2489 -0.2616 28813TIP3 H143013 9.870 6.139 9.472 -1.7952 0.1884 0.9746 28813TIP3 H243014 9.948 6.139 9.601 -1.2407 -0.4810 0.6503 28814TIP3 OH243015 0.130 4.021 2.812 0.0316 -0.5046 -0.7730 28814TIP3 H143016 0.204 3.980 2.767 -0.4783 -0.4669 -1.6670 28814TIP3 H243017 0.118 4.104 2.767 1.6322 1.1217 1.5914 28815TIP3 OH243018 5.183 8.516 4.221 -0.4086 0.2093 -0.2387 28815TIP3 H143019 5.108 8.486 4.170 -2.1902 -0.3949 2.5174 28815TIP3 H243020 5.174 8.611 4.222 -0.4734 0.2130 -0.8773 28816TIP3 OH243021 0.925 11.499 2.059 0.1020 -0.0460 -0.4390 28816TIP3 H143022 0.942 11.579 2.009 -0.1363 0.1558 -0.1934 28816TIP3 H243023 0.842 11.466 2.024 0.9554 -1.0417 -1.6453 28817TIP3 OH243024 6.305 10.991 11.578 0.0337 -0.6403 0.0129 28817TIP3 H143025 6.296 11.028 11.666 0.6773 0.4063 -0.3466 28817TIP3 H243026 6.380 11.037 11.540 0.4518 -1.8649 -0.6960 28818TIP3 OH243027 5.386 4.404 10.772 1.0386 -0.0606 0.3078 28818TIP3 H143028 5.307 4.378 10.725 0.6188 1.2725 0.2376 28818TIP3 H243029 5.367 4.382 10.864 0.3235 0.7938 0.3820 28819TIP3 OH243030 7.688 3.133 11.245 -0.1063 -0.1039 -0.2465 28819TIP3 H143031 7.639 3.189 11.184 1.2078 0.9682 -0.3907 28819TIP3 H243032 7.703 3.189 11.321 2.0520 0.1496 -0.7682 28820TIP3 OH243033 9.833 10.895 11.254 0.2347 -0.2816 -0.2169 28820TIP3 H143034 9.882 10.901 11.336 -0.7640 1.0883 0.3207 28820TIP3 H243035 9.748 10.858 11.279 0.6989 -1.9619 -1.0169 28821TIP3 OH243036 5.843 6.942 3.051 0.2739 0.5825 0.0407 28821TIP3 H143037 5.938 6.937 3.035 0.1038 0.1582 -0.8619 28821TIP3 H243038 5.812 6.852 3.043 -0.2267 0.7340 0.2308 28822TIP3 OH243039 6.753 8.125 0.883 0.3475 0.7635 0.3550 28822TIP3 H143040 6.846 8.134 0.903 0.1442 2.2815 0.7757 28822TIP3 H243041 6.713 8.204 0.921 -1.1660 -0.0474 0.5158 28823TIP3 OH243042 4.923 4.957 0.158 -0.1886 0.1360 0.0822 28823TIP3 H143043 4.891 4.940 0.247 2.3815 1.2400 1.3133 28823TIP3 H243044 5.018 4.958 0.167 0.1053 2.1524 -2.3323 28824TIP3 OH243045 10.933 7.154 1.481 -0.1079 -0.1760 0.2953 28824TIP3 H143046 10.930 7.070 1.525 0.9270 -0.5877 -0.3557 28824TIP3 H243047 11.003 7.202 1.525 -2.1921 1.2943 2.1915 28825TIP3 OH243048 1.174 3.773 9.001 0.3815 0.5314 0.1002 28825TIP3 H143049 1.232 3.729 9.063 0.7867 1.7154 0.6087 28825TIP3 H243050 1.172 3.717 8.924 -1.9827 -2.2409 1.9674 28826TIP3 OH243051 7.408 10.250 12.186 0.0255 0.8681 0.4132 28826TIP3 H143052 7.423 10.279 12.276 1.4459 0.1737 0.4239 28826TIP3 H243053 7.496 10.234 12.151 -0.4206 2.1353 -1.4603 28827TIP3 OH243054 3.323 2.025 12.845 0.6056 -0.2176 -0.0469 28827TIP3 H143055 3.324 2.035 12.940 -1.2029 -1.4047 0.1387 28827TIP3 H243056 3.304 2.113 12.812 2.6851 0.5317 0.5528 28828TIP3 OH243057 5.505 5.552 1.185 -0.4758 -0.4290 -0.2817 28828TIP3 H143058 5.424 5.568 1.233 1.0474 0.6188 2.1326 28828TIP3 H243059 5.550 5.484 1.235 0.9489 0.3564 -0.4194 28829TIP3 OH243060 5.841 10.286 13.407 -0.1148 0.2093 -0.0696 28829TIP3 H143061 5.906 10.323 13.346 1.4688 -1.0509 0.7895 28829TIP3 H243062 5.832 10.353 13.475 3.0907 -0.9584 1.7299 28830TIP3 OH243063 6.137 4.204 9.500 -0.2749 0.0913 -0.4875 28830TIP3 H143064 6.110 4.116 9.474 0.2003 -0.1547 -0.1560 28830TIP3 H243065 6.100 4.215 9.588 1.0289 -0.4164 0.1551 28831TIP3 OH243066 1.238 3.370 3.560 -0.2923 0.4551 0.2141 28831TIP3 H143067 1.222 3.464 3.565 -0.9407 0.3202 0.8438 28831TIP3 H243068 1.273 3.347 3.646 2.3888 0.5469 -0.7514 28832TIP3 OH243069 4.426 7.281 12.960 0.5982 0.1680 0.1990 28832TIP3 H143070 4.497 7.239 13.008 -0.1782 0.9133 2.0809 28832TIP3 H243071 4.468 7.350 12.909 1.2877 0.2631 0.8938 28833TIP3 OH243072 0.242 6.657 1.210 0.6594 0.6913 0.2961 28833TIP3 H143073 0.287 6.740 1.197 2.5272 -0.4601 -0.9899 28833TIP3 H243074 0.198 6.667 1.295 0.1067 3.2565 -0.2102 28834TIP3 OH243075 10.088 7.266 3.284 -0.8521 0.0905 0.1126 28834TIP3 H143076 10.024 7.195 3.278 0.0696 -0.7547 -0.0175 28834TIP3 H243077 10.051 7.336 3.230 -0.5068 -1.3092 -2.0840 28835TIP3 OH243078 9.821 3.177 13.364 -0.2306 -0.1325 -0.4355 28835TIP3 H143079 9.812 3.089 13.329 -1.6234 -0.8202 1.4864 28835TIP3 H243080 9.829 3.165 13.458 -0.1463 1.7747 -0.1614 28836TIP3 OH243081 2.151 3.158 9.386 -0.5131 0.1564 1.0580 28836TIP3 H143082 2.193 3.133 9.303 1.1591 1.5527 1.4238 28836TIP3 H243083 2.088 3.088 9.403 -0.0329 -0.7867 -0.7758 28837TIP3 OH243084 11.404 3.478 2.888 0.1067 0.3862 0.0428 28837TIP3 H143085 11.493 3.492 2.856 -0.2074 -1.1773 -1.6412 28837TIP3 H243086 11.350 3.480 2.810 -0.8444 -2.4339 0.5459 28838TIP3 OH243087 4.384 0.255 13.353 0.0148 -0.5432 -0.4455 28838TIP3 H143088 4.318 0.202 13.397 -0.8358 1.5795 1.0266 28838TIP3 H243089 4.337 0.333 13.324 1.9023 1.3499 1.2141 28839TIP3 OH243090 3.284 10.118 9.873 0.4126 -0.1026 -0.2383 28839TIP3 H143091 3.214 10.171 9.835 0.6995 -0.5063 -1.3803 28839TIP3 H243092 3.240 10.061 9.935 -0.4967 -1.1682 -1.7869 28840TIP3 OH243093 0.511 10.952 13.536 -0.1904 -0.1677 -0.5602 28840TIP3 H143094 0.504 11.031 13.482 0.7512 0.8729 0.7755 28840TIP3 H243095 0.581 10.971 13.598 -0.5731 -1.7099 0.4040 28841TIP3 OH243096 1.760 2.975 3.173 0.1457 0.3590 -0.7663 28841TIP3 H143097 1.737 3.013 3.088 -0.0210 0.1587 -0.8144 28841TIP3 H243098 1.819 2.903 3.151 1.6479 1.4893 -0.5714 28842TIP3 OH243099 0.755 0.124 2.200 0.0832 -0.2799 -0.1949 28842TIP3 H143100 0.730 0.144 2.110 -1.6147 0.8867 0.4760 28842TIP3 H243101 0.687 0.064 2.231 0.3518 -0.2422 0.4843 28843TIP3 OH243102 1.463 3.863 4.771 0.5020 -0.3355 -0.3320 28843TIP3 H143103 1.417 3.800 4.826 1.0459 0.0677 0.6076 28843TIP3 H243104 1.551 3.868 4.808 0.0509 2.1262 0.6563 28844TIP3 OH243105 7.916 8.541 0.821 0.4184 0.0443 -0.1097 28844TIP3 H143106 7.826 8.527 0.850 0.2344 -1.4480 -1.2985 28844TIP3 H243107 7.922 8.635 0.803 -1.1444 0.0370 -0.7769 28845TIP3 OH243108 3.906 2.888 10.213 -0.1455 0.0248 -0.0077 28845TIP3 H143109 3.979 2.827 10.219 -1.4566 -1.5415 0.7247 28845TIP3 H243110 3.856 2.859 10.137 0.4231 1.6242 -1.0374 28846TIP3 OH243111 0.922 6.929 3.188 -0.4483 0.5558 0.0587 28846TIP3 H143112 0.966 6.945 3.271 0.6148 -0.0491 -0.3619 28846TIP3 H243113 0.841 6.884 3.212 0.3956 -0.6751 0.7240 28847TIP3 OH243114 2.298 1.556 9.837 -0.1996 -0.3935 -0.2051 28847TIP3 H143115 2.306 1.478 9.783 0.3918 0.0681 -0.8087 28847TIP3 H243116 2.215 1.595 9.811 -1.1168 -1.4761 1.0080 28848TIP3 OH243117 5.998 9.759 11.906 0.6521 0.9245 0.0819 28848TIP3 H143118 6.041 9.835 11.947 -0.6926 2.8390 -1.8264 28848TIP3 H243119 6.064 9.723 11.847 0.6716 1.9191 -0.5307 28849TIP3 OH243120 4.166 5.090 2.903 0.3087 0.5636 -0.1961 28849TIP3 H143121 4.077 5.100 2.936 1.1025 1.1193 1.9902 28849TIP3 H243122 4.157 5.091 2.808 -2.2919 -2.2759 -0.1135 28850TIP3 OH243123 5.812 6.043 2.852 0.0982 -0.1561 -0.0500 28850TIP3 H143124 5.856 5.984 2.913 -0.3331 -0.9576 -0.5018 28850TIP3 H243125 5.731 6.067 2.896 0.7177 0.9166 0.5624 28851TIP3 OH243126 0.801 11.278 4.297 0.0766 -0.5385 0.0418 28851TIP3 H143127 0.812 11.191 4.336 1.9903 -0.4774 -0.2683 28851TIP3 H243128 0.808 11.264 4.203 2.1351 0.1065 0.0424 28852TIP3 OH243129 7.047 10.449 11.857 -0.0295 0.0175 -0.4256 28852TIP3 H143130 7.121 10.391 11.873 0.0355 -0.0742 -1.0412 28852TIP3 H243131 6.978 10.416 11.914 0.8101 0.9500 1.2089 28853TIP3 OH243132 11.349 3.622 12.746 0.5208 -0.6432 0.0596 28853TIP3 H143133 11.436 3.614 12.707 -0.3336 -1.3863 -1.8092 28853TIP3 H243134 11.336 3.717 12.756 1.1807 -0.4892 -0.5008 28854TIP3 OH243135 3.526 1.243 10.904 -0.3749 0.1297 0.2704 28854TIP3 H143136 3.443 1.279 10.935 -0.1354 1.2659 -0.3294 28854TIP3 H243137 3.515 1.233 10.810 1.1006 3.2544 -0.3937 28855TIP3 OH243138 1.578 2.195 3.812 0.5961 0.1407 -0.3841 28855TIP3 H143139 1.643 2.265 3.822 -0.8998 1.5602 -0.2485 28855TIP3 H243140 1.630 2.114 3.816 2.5107 1.2271 -1.5618 28856TIP3 OH243141 6.261 3.339 10.400 -0.1648 0.1570 0.0430 28856TIP3 H143142 6.176 3.301 10.419 -0.1953 0.5575 0.7826 28856TIP3 H243143 6.316 3.314 10.475 -0.0425 1.1071 0.2854 28857TIP3 OH243144 5.100 9.622 13.574 0.3117 0.5546 0.1207 28857TIP3 H143145 5.050 9.702 13.589 -0.3284 0.4665 -1.3562 28857TIP3 H243146 5.125 9.626 13.481 -0.6632 -1.4461 -0.2921 28858TIP3 OH243147 3.644 0.411 1.837 -0.0605 0.2343 0.5826 28858TIP3 H143148 3.644 0.411 1.933 0.5856 1.3271 0.5976 28858TIP3 H243149 3.554 0.387 1.813 -0.8490 2.1001 1.4907 28859TIP3 OH243150 4.416 2.958 11.461 -1.1905 0.4803 0.2984 28859TIP3 H143151 4.363 2.900 11.515 -0.2899 0.0583 0.7605 28859TIP3 H243152 4.478 2.900 11.416 -0.7011 1.0147 0.2631 28860TIP3 OH243153 8.730 6.886 3.336 0.3134 -0.0400 0.0531 28860TIP3 H143154 8.682 6.937 3.400 -0.7720 -0.3566 -0.4854 28860TIP3 H243155 8.755 6.806 3.382 0.9953 0.4598 0.5555 28861TIP3 OH243156 3.356 7.256 1.621 -0.2235 0.8210 0.3927 28861TIP3 H143157 3.344 7.186 1.685 -0.8036 0.7560 0.2114 28861TIP3 H243158 3.413 7.320 1.666 0.8507 -0.0582 0.3248 28862TIP3 OH243159 10.397 1.651 11.032 0.0397 -0.6255 0.1541 28862TIP3 H143160 10.377 1.647 10.939 1.5799 -0.9158 -0.1782 28862TIP3 H243161 10.338 1.718 11.066 -0.2724 -0.2449 -1.0951 28863TIP3 OH243162 4.059 2.618 12.721 0.1780 0.1033 0.3032 28863TIP3 H143163 4.100 2.581 12.643 -0.6964 -1.2773 0.4684 28863TIP3 H243164 4.125 2.677 12.757 1.7739 -1.5318 0.1885 28864TIP3 OH243165 4.658 5.979 10.481 0.5691 0.0639 0.2615 28864TIP3 H143166 4.737 5.950 10.435 -0.1034 -1.5844 0.0746 28864TIP3 H243167 4.589 5.924 10.445 -0.5474 1.0024 0.9325 28865TIP3 OH243168 4.502 4.511 3.951 -0.9204 0.3327 0.3396 28865TIP3 H143169 4.453 4.470 3.880 -2.6796 0.9704 1.1266 28865TIP3 H243170 4.469 4.601 3.954 1.5430 1.3163 -0.1631 28866TIP3 OH243171 4.270 3.448 10.682 -0.4957 0.0382 -0.5160 28866TIP3 H143172 4.208 3.497 10.736 1.1218 0.1869 1.3299 28866TIP3 H243173 4.277 3.363 10.725 1.5071 0.4723 0.1170 28867TIP3 OH243174 1.077 1.878 1.682 0.5306 -0.2368 -0.1259 28867TIP3 H143175 1.020 1.833 1.620 -0.0505 0.6665 -0.2543 28867TIP3 H243176 1.019 1.907 1.752 0.0441 3.8416 -1.9138 28868TIP3 OH243177 11.050 7.406 1.761 -0.5240 0.3754 0.0018 28868TIP3 H143178 11.041 7.499 1.739 0.4250 0.2845 -0.8288 28868TIP3 H243179 10.960 7.376 1.773 -0.8230 1.4994 0.7531 28869TIP3 OH243180 7.635 7.140 10.039 -0.7049 0.3243 0.0642 28869TIP3 H143181 7.694 7.188 10.097 0.1591 -1.5804 0.8303 28869TIP3 H243182 7.569 7.205 10.014 0.3549 1.8771 1.1001 28870TIP3 OH243183 9.520 2.625 0.399 -0.4620 -0.4002 -0.2020 28870TIP3 H143184 9.512 2.573 0.480 0.0026 2.0695 1.5609 28870TIP3 H243185 9.432 2.623 0.361 -1.2002 -0.0867 1.4061 28871TIP3 OH243186 10.903 4.533 4.162 -0.8417 0.5886 0.0370 28871TIP3 H143187 10.861 4.462 4.114 -0.0128 0.8453 -1.1283 28871TIP3 H243188 10.971 4.491 4.215 -0.8494 0.4347 -0.0760 28872TIP3 OH243189 3.387 6.237 1.749 -0.1050 0.1569 0.1444 28872TIP3 H143190 3.400 6.195 1.664 0.6542 -0.8046 0.7007 28872TIP3 H243191 3.458 6.201 1.803 -0.5924 0.7312 1.1795 28873TIP3 OH243192 0.445 0.914 2.489 0.0752 -0.5500 -0.0261 28873TIP3 H143193 0.423 0.963 2.568 0.1852 -1.6001 0.6915 28873TIP3 H243194 0.518 0.962 2.450 0.3555 -0.2953 0.7931 28874TIP3 OH243195 0.921 7.357 0.813 0.0649 -0.2472 -0.1148 28874TIP3 H143196 0.885 7.320 0.732 2.6122 -0.3323 -1.2911 28874TIP3 H243197 0.996 7.409 0.785 0.4955 0.4524 2.1380 28875TIP3 OH243198 1.009 0.387 12.703 0.2081 0.7344 -0.5544 28875TIP3 H143199 0.979 0.364 12.615 1.3052 -1.2345 -0.4918 28875TIP3 H243200 1.055 0.470 12.692 1.1760 0.0502 -2.0585 28876TIP3 OH243201 8.248 6.512 9.213 -0.0728 -0.2026 -0.0676 28876TIP3 H143202 8.223 6.464 9.291 -1.9060 3.0747 1.6030 28876TIP3 H243203 8.169 6.511 9.158 0.0469 0.4009 -0.2613 28877TIP3 OH243204 1.663 7.079 2.753 -0.4793 0.3691 0.3571 28877TIP3 H143205 1.639 7.169 2.777 -0.4336 -0.0981 2.3551 28877TIP3 H243206 1.600 7.024 2.800 0.6978 -0.6872 0.7633 28878TIP3 OH243207 9.758 4.430 3.769 -0.3596 -0.0275 0.0677 28878TIP3 H143208 9.675 4.404 3.730 -0.7031 1.2680 -0.1017 28878TIP3 H243209 9.825 4.388 3.715 -0.8772 -0.0980 -0.5206 28879TIP3 OH243210 0.711 9.733 3.150 -0.0634 -0.2867 -0.0879 28879TIP3 H143211 0.766 9.673 3.199 1.5526 1.1681 -0.0177 28879TIP3 H243212 0.762 9.753 3.071 -0.8325 0.5200 -0.4003 28880TIP3 OH243213 2.903 5.545 2.501 0.2021 0.4586 0.5369 28880TIP3 H143214 2.831 5.483 2.504 0.5019 -0.0071 -0.9235 28880TIP3 H243215 2.863 5.630 2.520 -0.7538 0.2231 -0.3632 28881TIP3 OH243216 10.560 2.233 13.360 0.4588 0.0515 -0.1555 28881TIP3 H143217 10.618 2.260 13.431 1.1660 -0.9769 -0.3206 28881TIP3 H243218 10.592 2.280 13.284 0.4826 0.2072 -0.0510 28882TIP3 OH243219 5.476 2.134 4.112 -0.2849 -0.1843 0.5668 28882TIP3 H143220 5.410 2.197 4.084 -1.6662 -1.3245 1.1725 28882TIP3 H243221 5.528 2.118 4.033 -0.3950 1.0915 0.2049 28883TIP3 OH243222 3.869 6.066 1.073 -0.2759 0.5070 0.2773 28883TIP3 H143223 3.910 5.986 1.040 -1.1985 -0.0917 0.5364 28883TIP3 H243224 3.779 6.062 1.040 -0.3595 1.3825 0.3838 28884TIP3 OH243225 8.614 6.644 3.889 -0.2015 -0.6859 0.4292 28884TIP3 H143226 8.676 6.595 3.836 -0.0185 -0.3762 0.3548 28884TIP3 H243227 8.560 6.577 3.932 1.0249 -1.0024 1.5203 28885TIP3 OH243228 3.022 11.194 0.111 0.1063 -0.5552 -0.6766 28885TIP3 H143229 3.047 11.105 0.137 -0.5764 -1.3908 -2.6399 28885TIP3 H243230 3.094 11.249 0.142 0.9324 -1.9055 -0.0835 28886TIP3 OH243231 3.762 8.004 1.599 -0.3513 -0.0190 -0.3210 28886TIP3 H143232 3.714 8.014 1.517 -1.1093 -0.5515 0.0362 28886TIP3 H243233 3.706 7.947 1.652 0.0330 0.4774 0.6406 28887TIP3 OH243234 4.926 1.959 3.252 0.0092 0.4143 0.1806 28887TIP3 H143235 4.956 1.870 3.233 -2.6926 -0.8811 1.4492 28887TIP3 H243236 4.962 1.979 3.339 -0.4146 0.0237 0.4504 28888TIP3 OH243237 2.231 10.000 3.153 -0.5729 -0.3205 -0.0131 28888TIP3 H143238 2.213 9.906 3.150 -0.3902 -0.4256 1.5751 28888TIP3 H243239 2.161 10.039 3.101 -1.0385 -1.2768 -0.1276 28889TIP3 OH243240 9.868 6.306 0.229 0.2250 0.3127 0.0785 28889TIP3 H143241 9.929 6.233 0.216 0.2415 -0.2113 2.6165 28889TIP3 H243242 9.913 6.364 0.290 0.3188 2.6871 -2.0851 28890TIP3 OH243243 6.343 10.658 2.940 -0.0027 -0.0961 0.7837 28890TIP3 H143244 6.328 10.617 3.025 1.6697 -0.9395 0.7121 28890TIP3 H243245 6.417 10.610 2.902 -1.1351 -0.2072 -1.4704 28891TIP3 OH243246 1.461 0.243 1.919 -0.1997 0.1346 -0.3226 28891TIP3 H143247 1.512 0.311 1.876 1.6857 -1.9153 -1.5087 28891TIP3 H243248 1.385 0.229 1.863 1.1484 -1.0263 -1.9400 28892TIP3 OH243249 2.073 0.821 5.026 0.0262 0.1075 -0.0903 28892TIP3 H143250 2.120 0.812 4.943 -0.3220 -1.0140 -0.1791 28892TIP3 H243251 2.008 0.889 5.010 0.3568 0.3218 -0.5472 28893TIP3 OH243252 2.005 7.108 2.493 -0.1297 -0.6476 -0.5817 28893TIP3 H143253 2.053 7.182 2.457 0.5616 -0.3547 0.8636 28893TIP3 H243254 2.019 7.113 2.587 1.8846 -3.9095 -0.5257 28894TIP3 OH243255 5.924 9.146 1.159 -0.0500 0.5269 -0.1276 28894TIP3 H143256 5.877 9.080 1.108 0.4714 0.6895 -0.8343 28894TIP3 H243257 5.971 9.096 1.226 -0.7220 0.3087 0.1901 28895TIP3 OH243258 4.758 0.630 3.642 -0.2315 -0.1107 -0.1106 28895TIP3 H143259 4.680 0.606 3.691 -0.1298 0.0922 0.1531 28895TIP3 H243260 4.831 0.611 3.701 -0.0643 -0.5511 -0.4548 28896TIP3 OH243261 11.064 9.698 1.468 0.2045 0.3670 0.4876 28896TIP3 H143262 11.003 9.633 1.501 0.8891 -0.2116 0.6363 28896TIP3 H243263 11.009 9.765 1.428 -0.4703 -0.9647 -0.9020 28897TIP3 OH243264 4.771 3.788 13.413 0.0093 0.6011 0.3839 28897TIP3 H143265 4.861 3.762 13.432 -0.7139 -3.4712 -0.7440 28897TIP3 H243266 4.736 3.818 13.497 1.7916 0.0665 1.3607 28898TIP3 OH243267 4.219 10.687 12.947 0.2336 0.6683 -0.7472 28898TIP3 H143268 4.203 10.713 13.038 1.9670 -0.0770 -0.1929 28898TIP3 H243269 4.150 10.623 12.928 0.2998 0.2839 0.2793 28899TIP3 OH243270 10.710 5.120 3.804 0.1782 -0.5431 -0.4183 28899TIP3 H143271 10.643 5.146 3.741 -1.1209 -0.1643 1.0611 28899TIP3 H243272 10.772 5.193 3.805 1.5881 -1.5762 -2.9756 28900TIP3 OH243273 8.889 6.546 12.494 -0.3231 0.3306 -0.6156 28900TIP3 H143274 8.957 6.480 12.501 0.3978 1.1683 0.8169 28900TIP3 H243275 8.893 6.576 12.404 2.2191 1.3609 -0.2259 28901TIP3 OH243276 5.293 0.562 3.228 0.3626 0.2787 -0.6081 28901TIP3 H143277 5.385 0.565 3.201 0.3330 -0.3220 -0.7912 28901TIP3 H243278 5.293 0.505 3.305 -0.4234 -3.6192 -3.1818 28902TIP3 OH243279 5.239 8.882 1.575 0.0474 0.1037 -0.0886 28902TIP3 H143280 5.161 8.853 1.623 0.0503 0.7677 0.3231 28902TIP3 H243281 5.205 8.923 1.495 -0.0171 0.2152 -0.0040 28903TIP3 OH243282 4.018 1.206 11.494 0.2884 0.2573 -0.3020 28903TIP3 H143283 4.034 1.290 11.451 -0.2632 0.0038 -1.0190 28903TIP3 H243284 3.943 1.169 11.448 0.0126 -0.2664 0.5413 28904TIP3 OH243285 11.129 6.687 13.391 -0.2137 0.0957 -0.2604 28904TIP3 H143286 11.066 6.646 13.333 -2.0873 3.8179 -1.1778 28904TIP3 H243287 11.119 6.641 13.475 -1.3229 -1.8816 -1.4253 28905TIP3 OH243288 0.718 6.646 2.548 -0.1762 -0.2384 -0.8494 28905TIP3 H143289 0.667 6.713 2.594 1.7431 0.7167 0.0114 28905TIP3 H243290 0.720 6.675 2.457 1.0124 1.1787 -0.4108 28906TIP3 OH243291 3.692 9.576 3.388 0.2749 0.3092 0.1117 28906TIP3 H143292 3.641 9.536 3.458 -0.7723 -2.0977 -1.8638 28906TIP3 H243293 3.782 9.547 3.404 -0.2500 -1.8825 -0.4957 28907TIP3 OH243294 3.082 6.494 12.332 0.4851 0.0188 -0.0724 28907TIP3 H143295 3.037 6.415 12.302 0.4085 0.6513 -1.7329 28907TIP3 H243296 3.165 6.462 12.368 -0.0719 -0.9014 0.4432 28908TIP3 OH243297 2.981 1.492 10.223 0.1038 0.2952 -0.1444 28908TIP3 H143298 2.912 1.556 10.206 -0.2044 -0.0678 -0.2766 28908TIP3 H243299 3.045 1.506 10.153 0.0489 0.4666 -0.1611 28909TIP3 OH243300 0.787 7.808 13.446 0.1610 0.1130 0.6782 28909TIP3 H143301 0.699 7.815 13.409 -1.4033 -3.3175 3.2032 28909TIP3 H243302 0.782 7.858 13.527 0.5570 -0.0175 0.7812 28910TIP3 OH243303 4.138 11.315 1.832 0.0278 -0.1587 -0.3802 28910TIP3 H143304 4.181 11.397 1.855 -2.1771 0.0506 3.7890 28910TIP3 H243305 4.210 11.259 1.801 2.0188 2.4227 -0.7746 28911TIP3 OH243306 1.090 7.034 11.505 0.2499 -0.0076 -0.7559 28911TIP3 H143307 1.045 7.094 11.446 0.5377 0.5099 -0.4606 28911TIP3 H243308 1.034 6.957 11.509 -0.1425 0.2560 -1.1155 28912TIP3 OH243309 3.960 8.417 5.045 0.5843 0.3851 -0.5412 28912TIP3 H143310 3.979 8.508 5.070 0.8751 0.1026 0.2941 28912TIP3 H243311 3.899 8.386 5.111 0.3871 0.0086 -0.8977 28913TIP3 OH243312 5.726 0.873 13.056 0.7117 0.5982 -0.9169 28913TIP3 H143313 5.738 0.872 12.961 0.7415 -0.8677 -0.9245 28913TIP3 H243314 5.634 0.850 13.068 0.5805 1.2777 -0.5942 28914TIP3 OH243315 5.697 4.307 11.137 0.0111 0.3731 0.2578 28914TIP3 H143316 5.627 4.371 11.124 0.0672 0.3515 -0.1736 28914TIP3 H243317 5.731 4.290 11.049 -0.4470 -0.7563 0.2845 28915TIP3 OH243318 4.602 5.345 4.416 0.2526 0.2127 -0.1196 28915TIP3 H143319 4.581 5.349 4.510 -0.5014 0.6053 -0.2933 28915TIP3 H243320 4.677 5.286 4.411 0.3014 0.1820 0.7323 28916TIP3 OH243321 10.627 2.156 0.286 -0.5097 -0.5056 -0.3237 28916TIP3 H143322 10.624 2.222 0.216 2.0099 1.3611 1.1891 28916TIP3 H243323 10.715 2.120 0.281 0.2875 0.7411 2.7361 28917TIP3 OH243324 1.911 8.582 12.179 0.4500 0.1777 0.2111 28917TIP3 H143325 1.963 8.663 12.178 1.0584 -0.1789 1.1400 28917TIP3 H243326 1.838 8.601 12.238 0.9758 -0.1505 0.9966 28918TIP3 OH243327 8.094 3.845 1.397 0.0462 -0.4803 0.2823 28918TIP3 H143328 8.035 3.769 1.394 -0.3819 -0.2432 1.8558 28918TIP3 H243329 8.177 3.809 1.428 0.5501 -0.6787 -1.2048 28919TIP3 OH243330 4.162 4.076 2.640 -0.4473 0.2481 -0.1354 28919TIP3 H143331 4.170 4.126 2.721 1.2774 -0.7412 0.3551 28919TIP3 H243332 4.151 3.986 2.669 -0.0771 -0.0836 -1.0130 28920TIP3 OH243333 2.203 8.317 4.442 0.1999 0.1712 0.6263 28920TIP3 H143334 2.200 8.347 4.533 -1.3796 0.1567 0.6021 28920TIP3 H243335 2.261 8.379 4.398 -2.0506 2.5717 0.8358 28921TIP3 OH243336 6.820 0.933 1.347 0.0859 -0.8823 0.0420 28921TIP3 H143337 6.765 0.971 1.279 -1.3861 1.4080 2.3253 28921TIP3 H243338 6.787 0.844 1.359 -1.7607 -0.2408 -0.0918 28922TIP3 OH243339 0.731 2.602 1.624 0.3600 0.3851 -0.5364 28922TIP3 H143340 0.647 2.634 1.592 -0.6102 0.4244 1.9056 28922TIP3 H243341 0.749 2.525 1.570 -1.0665 0.5482 -1.3061 28923TIP3 OH243342 2.985 4.324 11.332 0.0344 0.3789 -0.0521 28923TIP3 H143343 2.903 4.320 11.283 -0.7387 -0.3435 1.2430 28923TIP3 H243344 3.045 4.371 11.275 -1.5365 1.7264 -0.6772 28924TIP3 OH243345 3.179 0.398 2.435 0.0382 -0.0860 -0.2631 28924TIP3 H143346 3.136 0.456 2.372 1.2284 -0.2319 -1.2444 28924TIP3 H243347 3.115 0.387 2.505 -0.2033 2.4711 0.0065 28925TIP3 OH243348 6.143 3.573 1.732 -0.0429 -0.2992 -0.0627 28925TIP3 H143349 6.119 3.666 1.733 0.1551 -0.2531 0.1559 28925TIP3 H243350 6.221 3.569 1.677 -0.8302 -0.5192 -1.2195 28926TIP3 OH243351 4.544 1.541 10.888 0.4977 -0.0046 -0.1441 28926TIP3 H143352 4.562 1.455 10.925 1.7624 -0.3651 -1.5290 28926TIP3 H243353 4.459 1.531 10.844 0.5521 -0.4840 -0.1433 28927TIP3 OH243354 11.064 11.039 1.649 0.2556 0.1565 0.2127 28927TIP3 H143355 11.116 11.112 1.615 1.2475 -0.2278 0.8384 28927TIP3 H243356 10.984 11.079 1.682 -0.3632 0.6497 -1.7195 28928TIP3 OH243357 0.365 5.130 1.837 0.0287 -0.0038 -0.0617 28928TIP3 H143358 0.438 5.192 1.846 -0.5548 0.8989 -1.1247 28928TIP3 H243359 0.289 5.186 1.820 -0.2451 -1.0225 -2.7250 28929TIP3 OH243360 0.507 4.799 5.403 -0.4356 -0.2215 0.5752 28929TIP3 H143361 0.429 4.848 5.430 0.5963 1.4448 0.7278 28929TIP3 H243362 0.497 4.786 5.309 -0.0351 1.7365 0.2173 28930TIP3 OH243363 4.325 3.378 0.927 -0.1979 -0.0121 -0.9858 28930TIP3 H143364 4.279 3.357 0.845 -1.6023 0.4265 -0.3275 28930TIP3 H243365 4.411 3.408 0.898 -0.0228 -1.5452 -2.2186 28931TIP3 OH243366 5.987 7.110 4.098 -0.5105 -0.0751 0.0978 28931TIP3 H143367 5.956 7.068 4.017 1.0263 1.0569 -1.1277 28931TIP3 H243368 6.044 7.044 4.138 -2.2108 -1.1053 0.9398 28932TIP3 OH243369 8.486 9.780 13.057 0.3098 -0.3798 0.0363 28932TIP3 H143370 8.523 9.867 13.073 0.4121 -0.1006 -1.5496 28932TIP3 H243371 8.481 9.740 13.143 -3.8792 2.7790 1.6174 28933TIP3 OH243372 8.940 4.039 13.131 0.1214 -0.2600 0.2525 28933TIP3 H143373 9.033 4.048 13.111 0.4477 -1.8457 0.9426 28933TIP3 H243374 8.936 4.039 13.227 -0.7888 1.3818 0.2618 28934TIP3 OH243375 9.863 0.413 3.533 0.4863 -0.2291 -0.2968 28934TIP3 H143376 9.831 0.324 3.543 -0.1574 0.1041 0.7993 28934TIP3 H243377 9.825 0.461 3.608 1.8299 0.6693 -0.1592 28935TIP3 OH243378 2.775 6.432 4.695 -0.1038 0.2026 -0.3561 28935TIP3 H143379 2.830 6.492 4.745 -0.7055 0.4846 -0.0256 28935TIP3 H243380 2.827 6.352 4.688 1.3624 1.2389 -2.1299 28936TIP3 OH243381 9.862 7.568 11.624 -0.9384 0.0389 0.2474 28936TIP3 H143382 9.772 7.574 11.655 -0.8318 -0.6760 0.7124 28936TIP3 H243383 9.858 7.506 11.551 -0.6662 -0.7707 0.9110 28937TIP3 OH243384 9.123 5.606 1.055 -0.0570 0.1718 0.3880 28937TIP3 H143385 9.030 5.628 1.049 -0.1171 -0.4806 -4.0793 28937TIP3 H243386 9.167 5.689 1.071 -1.2155 1.2244 -1.5372 28938TIP3 OH243387 7.588 9.864 2.727 -0.2644 0.5746 -0.1606 28938TIP3 H143388 7.592 9.865 2.822 1.2855 -0.0328 -0.1939 28938TIP3 H243389 7.600 9.772 2.703 2.3632 1.0573 -0.9918 28939TIP3 OH243390 6.944 2.460 4.158 0.0977 -0.0920 -0.6078 28939TIP3 H143391 7.000 2.489 4.086 -0.1572 2.4020 0.1229 28939TIP3 H243392 6.884 2.533 4.174 -3.2579 -2.5164 -1.1209 28940TIP3 OH243393 6.785 7.233 3.162 0.0160 -0.1271 0.3154 28940TIP3 H143394 6.792 7.327 3.179 0.6472 -0.3300 1.2598 28940TIP3 H243395 6.822 7.222 3.075 1.0102 0.3605 0.6599 28941TIP3 OH243396 2.327 1.727 10.450 -0.1739 0.3742 0.3420 28941TIP3 H143397 2.265 1.714 10.522 0.7620 -1.2519 0.9059 28941TIP3 H243398 2.413 1.716 10.491 0.4424 1.3061 -0.6754 28942TIP3 OH243399 10.582 9.426 4.058 -0.4371 -0.0137 0.0137 28942TIP3 H143400 10.530 9.480 4.117 1.0457 0.3074 1.0716 28942TIP3 H243401 10.569 9.467 3.972 -1.5520 0.3180 0.3202 28943TIP3 OH243402 7.987 4.899 1.282 0.0079 0.5011 0.1147 28943TIP3 H143403 7.957 4.943 1.202 0.8713 -0.4110 -0.7291 28943TIP3 H243404 7.964 4.807 1.270 0.2527 0.3296 0.8713 28944TIP3 OH243405 9.378 9.893 2.947 -0.1072 -0.4844 0.0971 28944TIP3 H143406 9.470 9.876 2.926 -0.0549 -1.3910 0.9830 28944TIP3 H243407 9.370 9.988 2.944 0.5907 -0.4419 -1.0519 28945TIP3 OH243408 3.925 1.947 3.457 0.2051 0.2616 0.4949 28945TIP3 H143409 3.967 1.989 3.382 -1.3619 0.7308 -0.1776 28945TIP3 H243410 3.881 1.870 3.419 -2.0888 1.4632 0.5264 28946TIP3 OH243411 10.788 9.348 11.449 0.2163 -0.3931 -0.5903 28946TIP3 H143412 10.870 9.338 11.401 -0.6509 -0.4998 -2.1094 28946TIP3 H243413 10.812 9.332 11.540 1.6404 -1.7450 -1.1434 28947TIP3 OH243414 2.604 7.499 13.403 -0.1313 0.0480 -0.2578 28947TIP3 H143415 2.561 7.427 13.449 -0.3269 0.6488 0.5103 28947TIP3 H243416 2.681 7.519 13.457 0.3639 -0.1085 -0.8938 28948TIP3 OH243417 2.591 10.197 2.414 0.5343 0.1465 0.1784 28948TIP3 H143418 2.547 10.224 2.495 -0.5034 -0.6429 -0.0988 28948TIP3 H243419 2.595 10.276 2.361 0.6588 0.5293 0.7449 28949TIP3 OH243420 4.587 0.128 1.759 -0.3566 -0.4292 0.2364 28949TIP3 H143421 4.611 0.038 1.779 -1.8488 -0.6861 1.0404 28949TIP3 H243422 4.567 0.128 1.665 1.7234 -0.4054 -0.2487 28950TIP3 OH243423 0.523 9.998 12.056 -0.4986 -0.2268 -0.4573 28950TIP3 H143424 0.556 9.910 12.073 -0.7133 -0.2872 -0.3433 28950TIP3 H243425 0.596 10.045 12.015 -0.4366 -0.5080 -0.6689 28951TIP3 OH243426 4.161 6.735 1.261 0.6694 0.8685 -0.4875 28951TIP3 H143427 4.240 6.696 1.297 0.0682 0.0778 0.0140 28951TIP3 H243428 4.100 6.661 1.250 -0.0642 1.4819 -0.6750 28952TIP3 OH243429 9.015 2.898 11.760 0.1318 -0.5381 -0.1468 28952TIP3 H143430 9.076 2.824 11.761 0.2299 -0.4580 -0.2865 28952TIP3 H243431 9.046 2.955 11.690 0.0476 -0.3706 -0.0501 28953TIP3 OH243432 7.512 2.316 2.867 0.1161 -0.0813 -0.1976 28953TIP3 H143433 7.434 2.286 2.820 -0.1321 -0.1442 0.2560 28953TIP3 H243434 7.534 2.244 2.926 0.6515 -0.1562 -0.4837 28954TIP3 OH243435 1.185 4.532 3.970 -0.2307 -0.1220 -0.4109 28954TIP3 H143436 1.164 4.463 3.907 1.8039 -0.3028 -0.9451 28954TIP3 H243437 1.107 4.538 4.025 -1.2620 -1.3846 -1.6528 28955TIP3 OH243438 2.803 7.629 4.474 0.1672 0.2237 0.3137 28955TIP3 H143439 2.744 7.556 4.458 0.4845 -0.1308 0.7378 28955TIP3 H243440 2.745 7.700 4.503 0.0088 -0.3482 1.4526 28956TIP3 OH243441 9.784 4.798 3.203 0.0287 0.5188 0.3114 28956TIP3 H143442 9.795 4.874 3.260 -0.3748 -0.3677 1.6156 28956TIP3 H243443 9.716 4.824 3.142 -0.8533 0.8545 1.3990 28957TIP3 OH243444 1.377 5.838 12.188 0.6544 0.0932 -0.0032 28957TIP3 H143445 1.328 5.907 12.233 -0.2679 0.0459 -0.8853 28957TIP3 H243446 1.465 5.843 12.224 0.2764 0.9155 0.8391 28958TIP3 OH243447 7.351 8.384 3.694 -0.3263 0.2119 0.0059 28958TIP3 H143448 7.392 8.434 3.766 -3.4965 0.8782 1.4973 28958TIP3 H243449 7.338 8.449 3.625 0.7949 0.0494 -0.3843 28959TIP3 OH243450 10.759 4.178 3.217 0.2484 0.2660 0.0443 28959TIP3 H143451 10.723 4.196 3.303 0.0891 1.4627 -0.2557 28959TIP3 H243452 10.832 4.239 3.207 0.7433 -0.3752 -0.3734 28960TIP3 OH243453 10.622 4.050 12.772 0.5855 -0.1981 -0.1697 28960TIP3 H143454 10.685 4.122 12.779 1.3086 -0.7228 -0.9997 28960TIP3 H243455 10.548 4.088 12.724 1.4654 -0.2863 -1.6689 28961TIP3 OH243456 5.205 5.395 0.833 0.0830 0.3175 1.0449 28961TIP3 H143457 5.120 5.421 0.868 -1.3237 -1.2510 -0.9680 28961TIP3 H243458 5.203 5.299 0.834 0.6150 0.2013 -1.6119 28962TIP3 OH243459 11.355 10.374 2.219 -0.0356 0.1737 0.2350 28962TIP3 H143460 11.295 10.405 2.288 -0.8944 -0.9981 0.0411 28962TIP3 H243461 11.299 10.366 2.142 0.1375 -1.8205 0.2720 28963TIP3 OH243462 0.646 3.178 9.805 -0.3379 -0.3657 0.6871 28963TIP3 H143463 0.620 3.202 9.894 -0.5978 0.6890 0.3468 28963TIP3 H243464 0.737 3.209 9.799 -0.2573 -0.6128 0.6522 28964TIP3 OH243465 5.324 4.173 1.581 -0.2156 0.2007 -0.0731 28964TIP3 H143466 5.334 4.100 1.642 -1.9945 1.4427 1.8675 28964TIP3 H243467 5.233 4.166 1.551 -0.2193 1.2708 -0.3312 28965TIP3 OH243468 1.309 5.147 2.124 0.2870 0.2030 0.6524 28965TIP3 H143469 1.312 5.053 2.108 0.5769 0.4256 -0.7972 28965TIP3 H243470 1.225 5.175 2.087 0.2197 0.5152 1.0427 28966TIP3 OH243471 3.745 5.375 3.693 -0.3518 -0.2562 -0.0842 28966TIP3 H143472 3.741 5.350 3.600 -1.8167 0.1715 -0.1581 28966TIP3 H243473 3.811 5.444 3.696 -0.8055 0.2372 -0.9560 28967TIP3 OH243474 7.610 4.224 9.579 0.0228 -0.1648 -0.1293 28967TIP3 H143475 7.561 4.153 9.620 0.4173 -0.4617 -0.1644 28967TIP3 H243476 7.701 4.208 9.605 0.0404 0.6506 0.3302 28968TIP3 OH243477 6.695 3.206 0.722 -0.1203 -0.1024 0.0571 28968TIP3 H143478 6.646 3.233 0.644 -0.1207 0.4743 0.2469 28968TIP3 H243479 6.782 3.185 0.690 0.2245 1.2318 0.0346 28969TIP3 OH243480 9.546 9.011 2.021 -0.0980 0.6294 0.2758 28969TIP3 H143481 9.566 8.956 1.945 1.2486 1.7128 -0.2009 28969TIP3 H243482 9.454 8.994 2.040 0.3928 -2.2159 0.5327 28970TIP3 OH243483 6.680 7.397 1.899 0.1633 -0.6122 0.2957 28970TIP3 H143484 6.634 7.479 1.880 -2.9042 -1.7543 2.1274 28970TIP3 H243485 6.656 7.338 1.828 -2.1684 -1.4716 1.6695 28971TIP3 OH243486 11.448 0.286 2.448 -0.2657 0.4376 -0.2855 28971TIP3 H143487 11.357 0.293 2.420 -0.5616 -1.4698 0.0942 28971TIP3 H243488 11.448 0.216 2.513 1.7447 -0.9008 -1.5973 28972TIP3 OH243489 0.528 10.705 0.386 0.2926 -0.4401 -0.4833 28972TIP3 H143490 0.540 10.732 0.477 0.9023 1.5602 -1.1018 28972TIP3 H243491 0.481 10.777 0.345 0.6347 -0.9840 -1.9155 28973TIP3 OH243492 4.939 11.281 3.895 0.0892 0.2401 -0.5132 28973TIP3 H143493 4.910 11.219 3.828 1.0511 -0.0303 -0.6994 28973TIP3 H243494 4.860 11.302 3.945 -0.1907 -1.4574 -0.1834 28974TIP3 OH243495 1.189 2.762 4.850 -0.2640 -0.1909 0.0404 28974TIP3 H143496 1.256 2.721 4.904 0.0708 1.2379 0.7773 28974TIP3 H243497 1.217 2.854 4.845 -1.2830 0.0742 -1.0374 28975TIP3 OH243498 0.620 11.418 12.656 -0.5774 0.3573 0.2263 28975TIP3 H143499 0.691 11.462 12.609 0.5567 -0.9034 0.6816 28975TIP3 H243500 0.558 11.488 12.677 -0.8349 1.0694 -2.5406 28976TIP3 OH243501 3.178 7.515 11.518 -0.1144 -0.1269 -0.7166 28976TIP3 H143502 3.114 7.545 11.453 -0.9229 -0.2632 -0.0098 28976TIP3 H243503 3.133 7.443 11.563 -0.0148 0.6858 0.7382 28977TIP3 OH243504 10.068 10.682 3.255 0.1881 -0.4453 0.0709 28977TIP3 H143505 10.041 10.652 3.342 2.5386 -1.1045 0.6518 28977TIP3 H243506 10.163 10.673 3.256 0.2719 -0.4522 -2.5770 28978TIP3 OH243507 0.507 10.142 2.595 0.1574 0.6490 -0.4247 28978TIP3 H143508 0.481 10.094 2.673 -0.3039 -0.8228 -1.4441 28978TIP3 H243509 0.426 10.182 2.563 -0.0232 -0.2441 -1.1252 28979TIP3 OH243510 3.489 7.927 1.661 -0.2359 0.3872 0.1317 28979TIP3 H143511 3.427 7.854 1.656 1.0721 -0.7848 0.6049 28979TIP3 H243512 3.479 7.960 1.751 -0.8146 0.7965 -0.0769 28980TIP3 OH243513 3.382 9.447 11.093 0.9148 -0.4681 -0.0943 28980TIP3 H143514 3.444 9.515 11.117 0.2863 0.3795 -0.7744 28980TIP3 H243515 3.369 9.459 10.998 -1.4548 0.4399 0.2610 28981TIP3 OH243516 5.509 5.474 4.552 -0.1923 -0.1349 0.5588 28981TIP3 H143517 5.524 5.528 4.629 -1.1554 -0.5442 1.0483 28981TIP3 H243518 5.510 5.535 4.478 2.0201 0.1041 0.7132 28982TIP3 OH243519 2.987 6.432 2.184 -0.3924 -0.3534 -0.2712 28982TIP3 H143520 2.930 6.442 2.108 -1.5718 0.2831 0.6759 28982TIP3 H243521 3.072 6.406 2.146 -0.4196 1.7249 -1.9596 28983TIP3 OH243522 9.050 0.327 2.795 0.0629 -0.3256 0.0143 28983TIP3 H143523 8.968 0.282 2.816 0.7904 -2.0343 -0.6089 28983TIP3 H243524 9.086 0.277 2.721 1.3133 0.8292 -0.1887 28984TIP3 OH243525 4.877 11.298 0.390 -0.5398 0.0026 -0.5032 28984TIP3 H143526 4.867 11.355 0.314 2.1820 2.3398 0.6612 28984TIP3 H243527 4.813 11.332 0.453 -0.4744 0.3270 -0.6065 28985TIP3 OH243528 2.558 6.729 12.921 -0.1791 0.0701 0.1766 28985TIP3 H143529 2.583 6.749 13.011 -0.1834 -1.6423 0.6045 28985TIP3 H243530 2.469 6.764 12.913 0.0984 0.8894 0.5938 28986TIP3 OH243531 8.653 7.972 3.995 0.0621 -0.0736 -0.3555 28986TIP3 H143532 8.709 7.986 4.071 0.6041 1.7426 -1.0531 28986TIP3 H243533 8.609 8.056 3.981 -0.1522 -0.4197 -1.9574 28987TIP3 OH243534 9.714 2.684 4.101 -0.4235 -0.3480 -0.2085 28987TIP3 H143535 9.787 2.722 4.051 -1.6502 1.9388 -0.3810 28987TIP3 H243536 9.674 2.622 4.041 1.6822 -2.1272 0.0966 28988TIP3 OH243537 5.001 1.129 2.447 0.3430 -0.1962 -0.3010 28988TIP3 H143538 4.913 1.133 2.409 0.8568 1.0350 -1.4037 28988TIP3 H243539 5.060 1.125 2.372 1.3337 1.3054 0.3481 28989TIP3 OH243540 5.982 3.665 9.187 0.1775 -0.3915 0.0038 28989TIP3 H143541 6.000 3.588 9.134 -0.6913 -0.3734 -0.3342 28989TIP3 H243542 5.918 3.715 9.137 2.7929 2.0410 -1.1921 28990TIP3 OH243543 1.870 2.054 12.701 0.2880 -0.4318 0.0916 28990TIP3 H143544 1.835 2.143 12.703 -0.3903 -0.6842 -0.1790 28990TIP3 H243545 1.801 2.002 12.660 0.2395 -1.2653 1.1821 28991TIP3 OH243546 5.240 5.452 5.220 0.9804 -0.1596 -0.5503 28991TIP3 H143547 5.192 5.511 5.162 2.5145 0.7436 -0.9642 28991TIP3 H243548 5.189 5.371 5.220 -0.3654 0.6625 -1.1735 28992TIP3 OH243549 9.523 2.630 3.387 0.3143 0.0284 0.3159 28992TIP3 H143550 9.603 2.675 3.414 -0.3333 0.9473 0.7594 28992TIP3 H243551 9.531 2.621 3.292 -0.0686 2.2242 0.0200 28993TIP3 OH243552 8.116 2.265 13.278 -0.2155 -0.1072 -0.2832 28993TIP3 H143553 8.078 2.341 13.236 -0.5129 -0.3964 -0.5413 28993TIP3 H243554 8.113 2.285 13.372 0.5049 0.5603 -0.3949 28994TIP3 OH243555 6.250 10.910 12.489 0.1668 -0.8208 -0.0813 28994TIP3 H143556 6.321 10.919 12.551 -0.2833 -0.5250 0.4021 28994TIP3 H243557 6.197 10.989 12.501 -0.6923 -1.4079 0.1480 28995TIP3 OH243558 10.587 4.807 11.728 0.2826 0.3639 0.7269 28995TIP3 H143559 10.682 4.806 11.718 0.3991 2.2579 1.1061 28995TIP3 H243560 10.564 4.900 11.728 -1.6043 -0.0483 0.4481 28996TIP3 OH243561 1.658 4.790 12.529 -0.0692 0.2982 -0.0379 28996TIP3 H143562 1.624 4.832 12.608 2.1864 2.4133 -0.0551 28996TIP3 H243563 1.750 4.774 12.548 -0.4307 -3.4425 -0.6456 28997TIP3 OH243564 5.526 4.494 11.399 -0.2183 0.1640 -0.0618 28997TIP3 H143565 5.540 4.500 11.305 1.2386 0.0509 0.1383 28997TIP3 H243566 5.564 4.574 11.435 -1.3396 0.5216 0.3982 28998TIP3 OH243567 5.905 1.646 12.687 0.1539 -0.3048 -0.5333 28998TIP3 H143568 5.930 1.613 12.773 1.1037 -0.9088 -1.0193 28998TIP3 H243569 5.979 1.622 12.630 0.6813 2.2273 -1.0378 28999TIP3 OH243570 4.392 5.982 4.008 -0.6488 -0.6698 -0.4203 28999TIP3 H143571 4.444 6.031 4.071 0.1543 -1.3992 -0.4958 28999TIP3 H243572 4.314 5.956 4.057 -0.5613 -0.2687 -0.0635 29000TIP3 OH243573 0.681 6.787 3.933 -0.2679 0.0032 0.3751 29000TIP3 H143574 0.596 6.830 3.926 1.0279 2.6512 -0.8715 29000TIP3 H243575 0.708 6.774 3.842 -0.3289 -3.1188 0.7097 29001TIP3 OH243576 9.308 5.739 0.794 0.0422 0.2847 0.0123 29001TIP3 H143577 9.339 5.811 0.738 -1.3420 0.0392 -1.1412 29001TIP3 H243578 9.232 5.775 0.839 1.6211 0.7475 2.4812 29002TIP3 OH243579 3.570 4.121 0.126 -0.2995 0.3479 0.2776 29002TIP3 H143580 3.552 4.212 0.148 -1.2978 0.0607 0.7323 29002TIP3 H243581 3.503 4.097 0.063 -1.1397 -0.5449 1.4437 29003TIP3 OH243582 7.989 3.229 2.269 0.6738 0.1322 -0.3262 29003TIP3 H143583 8.049 3.231 2.344 -1.2234 1.2190 1.2498 29003TIP3 H243584 8.019 3.300 2.213 0.2443 1.4385 1.0187 29004TIP3 OH243585 2.294 4.518 4.447 -0.4832 -0.0805 0.3298 29004TIP3 H143586 2.252 4.440 4.484 -2.2483 0.8273 0.3595 29004TIP3 H243587 2.235 4.545 4.377 0.8916 0.3750 -0.6892 29005TIP3 OH243588 0.569 2.114 4.723 -0.1040 -0.8493 -0.7661 29005TIP3 H143589 0.608 2.117 4.810 -1.0577 2.1454 -0.3371 29005TIP3 H243590 0.482 2.076 4.737 -0.4254 0.0299 -0.3080 29006TIP3 OH243591 5.556 10.840 3.347 0.0343 -0.3211 -0.5290 29006TIP3 H143592 5.465 10.869 3.337 0.0187 -0.2065 -0.0627 29006TIP3 H243593 5.584 10.876 3.431 0.7829 0.3406 -1.0418 29007TIP3 OH243594 4.604 9.944 3.354 -0.4571 0.5058 0.2571 29007TIP3 H143595 4.678 9.980 3.305 1.8968 -0.6996 2.6842 29007TIP3 H243596 4.640 9.869 3.400 -2.3669 1.5969 3.9327 29008TIP3 OH243597 9.238 11.215 4.269 -0.6552 -0.4772 -0.3091 29008TIP3 H143598 9.247 11.214 4.364 -0.9296 0.7174 -0.2570 29008TIP3 H243599 9.149 11.248 4.253 0.2971 1.9877 -0.9798 29009TIP3 OH243600 10.298 10.138 2.866 0.0434 -0.2778 -0.1914 29009TIP3 H143601 10.285 10.187 2.947 0.7808 1.5447 -1.1119 29009TIP3 H243602 10.307 10.206 2.798 -1.6015 -1.7449 -1.9825 29010TIP3 OH243603 3.675 7.135 3.406 -0.1911 0.0856 -0.1462 29010TIP3 H143604 3.757 7.099 3.439 0.8565 2.0308 -0.4574 29010TIP3 H243605 3.702 7.202 3.343 -2.0129 0.9375 -0.0953 29011TIP3 OH243606 5.513 3.864 10.877 -0.7432 -0.6544 -0.1963 29011TIP3 H143607 5.545 3.941 10.831 -1.0739 1.2176 2.4878 29011TIP3 H243608 5.471 3.898 10.956 0.5981 -3.6441 2.0238 29012TIP3 OH243609 4.972 5.801 3.852 0.3305 -0.4905 0.1563 29012TIP3 H143610 4.959 5.824 3.944 0.5496 -0.8395 0.2762 29012TIP3 H243611 4.885 5.810 3.813 0.6434 2.0247 -0.1583 29013TIP3 OH243612 4.736 1.069 10.486 -0.2539 0.3204 -0.6942 29013TIP3 H143613 4.726 1.014 10.564 -1.1746 -0.7421 -1.5184 29013TIP3 H243614 4.648 1.101 10.468 -0.0774 0.4320 -1.3709 29014TIP3 OH243615 2.100 9.177 1.695 -0.3800 0.4648 -0.1872 29014TIP3 H143616 2.068 9.200 1.608 0.1228 0.4191 -0.3867 29014TIP3 H243617 2.194 9.162 1.683 -0.5967 -1.2027 0.0330 29015TIP3 OH243618 4.513 9.882 9.743 -0.1111 0.0621 -0.5570 29015TIP3 H143619 4.576 9.954 9.738 -0.2812 0.1716 -1.2434 29015TIP3 H243620 4.523 9.836 9.659 -1.8546 0.8627 -1.2471 29016TIP3 OH243621 10.256 10.565 3.854 -0.4067 -0.4430 0.0904 29016TIP3 H143622 10.326 10.501 3.868 -0.3976 -0.7316 -1.1264 29016TIP3 H243623 10.301 10.648 3.842 -0.2537 -0.6420 -0.7706 29017TIP3 OH243624 10.251 11.538 11.456 -0.4197 -0.6542 0.2918 29017TIP3 H143625 10.234 11.461 11.403 -0.3064 -0.2837 -0.2892 29017TIP3 H243626 10.278 11.503 11.541 -0.5961 -1.2484 0.1079 29018TIP3 OH243627 6.304 7.902 0.201 0.4871 0.1290 0.1343 29018TIP3 H143628 6.337 7.833 0.143 0.2625 -1.3062 1.6248 29018TIP3 H243629 6.382 7.949 0.230 0.7108 0.0829 -0.3827 29019TIP3 OH243630 9.446 9.596 1.486 -0.8250 -0.5254 -0.9069 29019TIP3 H143631 9.380 9.548 1.437 -2.4339 0.5131 0.1411 29019TIP3 H243632 9.460 9.676 1.437 0.5447 -1.2053 -1.7103 29020TIP3 OH243633 5.737 4.022 8.156 0.4936 -0.0487 0.4628 29020TIP3 H143634 5.790 3.942 8.165 1.3393 0.5947 1.4483 29020TIP3 H243635 5.798 4.087 8.123 0.5336 0.8770 2.2388 29021TIP3 OH243636 5.898 9.094 4.758 -0.2247 -0.4913 -0.0264 29021TIP3 H143637 5.809 9.103 4.725 -0.3511 -1.8279 -0.1286 29021TIP3 H243638 5.909 8.999 4.771 1.1859 -0.3526 -0.0365 29022TIP3 OH243639 9.669 10.585 12.695 -0.3705 0.2232 -0.2149 29022TIP3 H143640 9.707 10.672 12.687 0.0509 0.0109 -0.4973 29022TIP3 H243641 9.697 10.538 12.617 -1.8510 0.3010 -0.8284 29023TIP3 OH243642 3.556 4.627 2.229 -0.0309 0.4430 -0.2666 29023TIP3 H143643 3.598 4.582 2.302 1.0538 0.3751 -0.9045 29023TIP3 H243644 3.479 4.575 2.209 0.0539 0.0663 0.3713 29024TIP3 OH243645 3.858 7.479 3.523 -0.0848 0.6271 -0.3633 29024TIP3 H143646 3.926 7.426 3.483 -1.6472 -1.2141 -0.7323 29024TIP3 H243647 3.824 7.533 3.452 -0.9025 -0.5549 -0.9180 29025TIP3 OH243648 1.658 8.847 1.686 0.5445 0.2842 -0.1119 29025TIP3 H143649 1.626 8.937 1.684 -0.0361 0.0718 -1.9602 29025TIP3 H243650 1.700 8.834 1.601 0.3102 -1.2824 -0.0185 29026TIP3 OH243651 4.709 4.721 11.381 0.1853 -0.0323 -0.6683 29026TIP3 H143652 4.703 4.816 11.371 1.3781 -0.1671 -3.4107 29026TIP3 H243653 4.634 4.687 11.333 0.6313 -0.5131 -1.0314 29027TIP3 OH243654 2.535 5.561 11.313 -0.2094 0.1268 0.5965 29027TIP3 H143655 2.570 5.539 11.226 -0.3816 2.4839 -0.1381 29027TIP3 H243656 2.605 5.538 11.374 1.3350 1.6252 -0.5251 29028TIP3 OH243657 1.197 7.785 4.019 -0.4244 0.6424 0.1510 29028TIP3 H143658 1.293 7.782 4.029 -0.2557 0.4579 -1.3645 29028TIP3 H243659 1.173 7.694 3.999 -0.7984 0.8677 -0.4286 29029TIP3 OH243660 4.846 9.137 4.044 -0.7969 -0.1784 -0.0425 29029TIP3 H143661 4.817 9.197 4.113 -0.8670 0.0060 -0.2284 29029TIP3 H243662 4.790 9.159 3.969 0.0838 0.4531 -0.5284 29030TIP3 OH243663 8.323 6.260 4.216 -0.1545 -0.2906 0.1092 29030TIP3 H143664 8.273 6.321 4.271 1.4421 1.3769 -0.2189 29030TIP3 H243665 8.408 6.252 4.259 0.1772 -1.1317 -0.6582 29031TIP3 OH243666 5.255 3.010 4.048 -0.1127 0.0097 -0.0704 29031TIP3 H143667 5.199 3.018 4.125 0.6345 0.2500 0.4503 29031TIP3 H243668 5.212 3.064 3.982 -1.7027 -1.5545 -0.4001 29032TIP3 OH243669 1.178 2.508 9.808 -0.2210 0.1616 0.0039 29032TIP3 H143670 1.105 2.480 9.863 0.8395 -0.5701 1.0983 29032TIP3 H243671 1.247 2.444 9.825 0.1174 -0.1926 -2.3220 29033TIP3 OH243672 2.596 4.575 1.137 -0.6893 0.0923 -0.4017 29033TIP3 H143673 2.501 4.579 1.141 -0.7609 0.1404 -1.5543 29033TIP3 H243674 2.624 4.667 1.136 -0.6095 0.0779 0.1805 29034TIP3 OH243675 9.007 1.689 4.060 0.0294 0.3345 0.0744 29034TIP3 H143676 9.082 1.634 4.083 -1.8999 -2.7906 -0.5977 29034TIP3 H243677 8.979 1.726 4.144 1.2163 0.1207 0.5998 29035TIP3 OH243678 11.293 5.662 4.124 0.2875 0.5183 0.1190 29035TIP3 H143679 11.280 5.603 4.199 2.5068 -1.2338 -0.7631 29035TIP3 H243680 11.223 5.638 4.063 0.1973 -0.0959 0.4457 29036TIP3 OH243681 3.973 2.271 13.372 -0.2748 -0.1948 0.1866 29036TIP3 H143682 4.023 2.345 13.406 -1.5752 -0.3826 2.8226 29036TIP3 H243683 4.006 2.196 13.421 -1.3791 -0.7379 0.1175 29037TIP3 OH243684 9.390 9.249 13.031 0.2467 0.2677 0.2095 29037TIP3 H143685 9.467 9.224 12.979 0.4556 -0.9723 1.0614 29037TIP3 H243686 9.324 9.275 12.966 1.4417 1.5938 -0.5237 29038TIP3 OH243687 8.242 2.051 0.726 -0.3867 0.5373 0.0839 29038TIP3 H143688 8.217 2.104 0.650 1.6471 3.5972 1.3847 29038TIP3 H243689 8.336 2.066 0.736 -0.2030 -1.4036 2.0445 29039TIP3 OH243690 0.843 2.710 1.180 0.6002 -0.0771 -0.7368 29039TIP3 H143691 0.880 2.798 1.176 -1.1016 0.7018 -0.2442 29039TIP3 H243692 0.916 2.654 1.208 1.7647 1.1275 -1.2953 29040TIP3 OH243693 5.468 2.015 13.427 -0.0090 -0.0950 0.9150 29040TIP3 H143694 5.469 2.109 13.407 -0.2037 0.7859 4.3528 29040TIP3 H243695 5.385 1.984 13.390 0.6278 0.7242 -1.3698 29041TIP3 OH243696 1.985 2.126 0.933 -0.2525 0.7047 0.2556 29041TIP3 H143697 1.895 2.095 0.926 -0.5416 1.4950 0.3575 29041TIP3 H243698 2.037 2.048 0.951 -0.5601 -0.2187 -2.3781 29042TIP3 OH243699 3.024 1.871 12.649 -0.0108 0.4362 -0.0992 29042TIP3 H143700 2.933 1.889 12.626 -0.3873 -1.1770 -0.0004 29042TIP3 H243701 3.073 1.944 12.611 -1.3532 1.4385 0.0233 29043TIP3 OH243702 9.240 1.554 0.322 0.3933 -0.4679 0.1251 29043TIP3 H143703 9.180 1.551 0.396 1.5455 -1.1823 1.0627 29043TIP3 H243704 9.194 1.508 0.252 -0.5146 -0.2147 0.5353 29044TIP3 OH243705 8.318 11.523 10.856 0.1248 0.0086 -0.2650 29044TIP3 H143706 8.224 11.543 10.856 0.2916 0.8188 -0.7827 29044TIP3 H243707 8.323 11.434 10.823 -0.3877 0.3602 -1.3356 29045TIP3 OH243708 7.548 8.799 11.295 -0.2717 -0.0223 -0.1043 29045TIP3 H143709 7.452 8.804 11.295 -0.2738 -0.0803 -0.3105 29045TIP3 H243710 7.575 8.841 11.214 -0.2023 -1.4392 -0.8559 29046TIP3 OH243711 7.806 10.941 3.057 -0.0411 0.7354 0.7764 29046TIP3 H143712 7.767 11.028 3.052 -1.4770 0.0754 -0.5298 29046TIP3 H243713 7.887 10.947 3.006 -0.4911 1.1498 0.0943 29047TIP3 OH243714 7.442 4.071 3.169 0.0881 0.2297 0.6368 29047TIP3 H143715 7.386 4.117 3.231 -1.1584 0.0189 -0.3126 29047TIP3 H243716 7.387 4.002 3.133 1.2696 -0.6434 0.4246 29048TIP3 OH243717 5.176 2.291 2.375 -0.0900 -0.3523 0.0184 29048TIP3 H143718 5.121 2.340 2.314 1.3925 0.1495 -0.9644 29048TIP3 H243719 5.256 2.342 2.382 -0.4071 -0.1010 2.8799 29049TIP3 OH243720 2.321 7.920 1.878 0.0450 -0.3507 -0.4809 29049TIP3 H143721 2.376 7.888 1.807 -0.3687 0.4214 -1.1721 29049TIP3 H243722 2.299 7.842 1.929 0.5917 -0.8688 -1.0251 29050TIP3 OH243723 9.493 2.023 12.099 -0.0461 -0.1001 -0.2571 29050TIP3 H143724 9.506 1.929 12.087 0.4747 -0.1779 0.7444 29050TIP3 H243725 9.573 2.063 12.065 -0.8953 0.1273 -2.1008 29051TIP3 OH243726 3.877 2.466 1.977 0.3218 -0.3542 0.5586 29051TIP3 H143727 3.900 2.404 1.908 -0.8686 0.0121 -0.1954 29051TIP3 H243728 3.960 2.509 2.000 0.5369 0.4929 -1.6006 29052TIP3 OH243729 10.976 4.205 12.444 -0.1608 0.1378 -0.0058 29052TIP3 H143730 10.891 4.176 12.412 0.4336 -1.8624 0.1131 29052TIP3 H243731 10.975 4.185 12.537 0.6821 -0.5992 -0.1357 29053TIP3 OH243732 0.669 10.933 3.684 0.5577 -0.1761 0.2993 29053TIP3 H143733 0.651 10.989 3.760 -0.4499 -0.7280 0.4863 29053TIP3 H243734 0.599 10.868 3.685 2.4936 -2.4140 0.9862 29054TIP3 OH243735 2.449 7.506 0.626 0.0658 -0.6666 -0.5160 29054TIP3 H143736 2.381 7.550 0.678 -1.6905 -0.3995 -2.8682 29054TIP3 H243737 2.521 7.569 0.622 -0.1018 -0.3536 0.8250 29055TIP3 OH243738 3.453 1.457 4.638 0.5415 0.8786 -0.3980 29055TIP3 H143739 3.396 1.434 4.711 1.4913 -0.7563 -0.1190 29055TIP3 H243740 3.503 1.533 4.670 2.5540 -1.1221 1.6449 29056TIP3 OH243741 3.345 6.075 11.379 -0.0430 0.9459 -0.3108 29056TIP3 H143742 3.385 6.087 11.465 -0.1268 -0.9061 0.0277 29056TIP3 H243743 3.336 6.163 11.344 2.8001 1.5597 0.2729 29057TIP3 OH243744 7.936 8.327 0.428 -0.2512 -0.1828 -0.5657 29057TIP3 H143745 7.976 8.361 0.508 0.7062 -0.8838 -0.7384 29057TIP3 H243746 7.851 8.292 0.457 -0.8006 1.3729 -0.2158 29058TIP3 OH243747 9.505 6.843 12.591 -0.5775 -0.2101 0.4228 29058TIP3 H143748 9.417 6.815 12.566 -1.0027 -0.8631 2.4247 29058TIP3 H243749 9.550 6.763 12.618 0.3260 0.2336 0.2874 29059TIP3 OH243750 6.064 5.290 1.473 -0.2345 -0.6419 -0.2901 29059TIP3 H143751 6.071 5.316 1.382 -3.1611 0.3818 -0.3302 29059TIP3 H243752 6.093 5.199 1.475 0.4804 -0.4845 -2.0850 29060TIP3 OH243753 4.762 7.591 3.738 0.3502 -0.2512 0.2896 29060TIP3 H143754 4.801 7.592 3.826 -2.9240 0.6989 1.8995 29060TIP3 H243755 4.742 7.498 3.722 -0.6257 -0.2556 1.3951 29061TIP3 OH243756 8.702 10.845 3.060 0.3905 0.1106 0.0886 29061TIP3 H143757 8.705 10.819 3.152 0.4746 0.2313 0.1200 29061TIP3 H243758 8.759 10.782 3.016 1.7824 1.1094 0.3769 29062TIP3 OH243759 7.890 4.401 10.450 0.2088 -0.5045 0.5742 29062TIP3 H143760 7.981 4.389 10.478 1.2588 2.5007 -1.1266 29062TIP3 H243761 7.844 4.432 10.528 0.3348 -2.8911 1.6826 29063TIP3 OH243762 2.607 1.440 0.971 -0.8473 0.2892 0.3590 29063TIP3 H143763 2.669 1.386 1.021 -0.4691 -0.2234 -0.6393 29063TIP3 H243764 2.554 1.377 0.922 1.1820 0.7680 -2.7414 29064TIP3 OH243765 4.030 5.760 2.343 -0.2324 -0.4225 0.1590 29064TIP3 H143766 3.956 5.700 2.332 -0.7950 0.1636 0.6836 29064TIP3 H243767 4.080 5.751 2.262 -1.3945 -0.1297 -0.6116 29065TIP3 OH243768 3.105 0.818 9.592 -0.0079 0.4919 -0.1031 29065TIP3 H143769 3.151 0.748 9.638 -0.6600 1.6160 2.4456 29065TIP3 H243770 3.159 0.837 9.515 2.1841 -0.2400 1.1945 29066TIP3 OH243771 0.872 1.200 2.271 -0.3495 -0.2588 -0.0847 29066TIP3 H143772 0.842 1.276 2.320 -1.5283 -1.8005 1.7387 29066TIP3 H243773 0.824 1.204 2.188 0.3167 1.4444 -0.4229 29067TIP3 OH243774 7.518 5.113 2.579 -0.2544 0.1483 -0.5486 29067TIP3 H143775 7.426 5.133 2.598 -0.6702 0.7932 -2.9447 29067TIP3 H243776 7.515 5.031 2.530 0.3986 0.4559 -1.1223 29068TIP3 OH243777 4.518 5.687 0.728 0.0528 0.0049 0.4818 29068TIP3 H143778 4.469 5.754 0.776 2.3308 0.5892 2.1475 29068TIP3 H243779 4.569 5.735 0.664 0.3324 -0.3342 0.4447 29069TIP3 OH243780 0.710 7.733 2.837 -0.0067 -0.4193 0.0943 29069TIP3 H143781 0.752 7.758 2.755 0.0359 0.9472 0.5112 29069TIP3 H243782 0.695 7.639 2.828 -1.6981 -0.0297 -2.2466 29070TIP3 OH243783 1.250 1.550 10.302 0.4648 0.0999 0.3445 29070TIP3 H143784 1.254 1.467 10.350 -1.4936 -1.3147 -1.6853 29070TIP3 H243785 1.217 1.614 10.366 -0.9608 -1.4303 1.2254 29071TIP3 OH243786 3.717 8.984 13.241 -0.4992 -0.2901 -0.0443 29071TIP3 H143787 3.659 8.944 13.306 0.2600 -0.6121 0.4577 29071TIP3 H243788 3.795 9.009 13.291 0.1023 -0.5414 -0.8278 29072TIP3 OH243789 5.915 8.954 1.740 -0.4771 0.0129 -0.2627 29072TIP3 H143790 5.909 8.860 1.721 0.3497 -0.1169 0.0880 29072TIP3 H243791 5.883 8.996 1.661 0.6595 -0.5510 -1.0477 29073TIP3 OH243792 1.984 5.756 3.598 -0.4343 0.4821 0.8101 29073TIP3 H143793 2.035 5.829 3.563 -0.8452 1.2304 1.7056 29073TIP3 H243794 2.025 5.677 3.562 -0.2915 1.1660 -0.5838 29074TIP3 OH243795 11.640 4.858 11.767 0.0983 -0.4514 -0.7124 29074TIP3 H143796 11.549 4.883 11.781 0.5250 0.8132 0.0052 29074TIP3 H243797 11.661 4.802 11.842 0.1669 0.0357 -0.3576 29075TIP3 OH243798 4.015 11.055 1.184 1.4093 -0.2564 0.2226 29075TIP3 H143799 4.044 11.104 1.107 -0.3692 0.2763 -0.1719 29075TIP3 H243800 3.945 11.109 1.221 0.9521 -1.4229 1.1255 29076TIP3 OH243801 1.174 5.345 1.077 0.0595 -0.2738 -0.1837 29076TIP3 H143802 1.169 5.373 0.986 -0.3629 0.2735 0.0022 29076TIP3 H243803 1.205 5.255 1.073 -1.9911 -0.9893 -0.9967 29077TIP3 OH243804 5.785 6.847 1.863 0.3821 0.2183 0.0531 29077TIP3 H143805 5.745 6.898 1.934 -0.9191 -2.2050 1.2037 29077TIP3 H243806 5.715 6.836 1.799 0.0907 -1.4545 0.6158 29078TIP3 OH243807 7.511 1.562 12.284 -0.4266 0.4016 0.5270 29078TIP3 H143808 7.472 1.516 12.359 -1.0988 0.4051 0.1912 29078TIP3 H243809 7.603 1.534 12.284 -0.3132 0.7302 1.5970 29079TIP3 OH243810 3.308 3.472 1.949 0.0703 0.0879 0.6917 29079TIP3 H143811 3.256 3.471 1.869 1.2785 0.1317 -0.1316 29079TIP3 H243812 3.268 3.405 2.005 -0.8904 0.1692 0.1235 29080TIP3 OH243813 6.247 3.199 1.256 0.4525 0.5151 -1.0063 29080TIP3 H143814 6.339 3.194 1.280 0.3933 -0.3692 -0.9453 29080TIP3 H243815 6.221 3.108 1.240 -0.6295 0.6578 -0.1811 29081TIP3 OH243816 3.022 4.866 2.351 0.0266 0.6032 0.8417 29081TIP3 H143817 2.989 4.775 2.348 0.2690 0.4613 1.9852 29081TIP3 H243818 3.083 4.872 2.278 1.1167 -0.6205 1.6021 29082TIP3 OH243819 1.738 0.632 0.448 -0.2321 -0.0516 -0.3178 29082TIP3 H143820 1.677 0.700 0.419 0.5801 0.4347 -0.9367 29082TIP3 H243821 1.689 0.580 0.511 -0.6321 1.5664 0.7510 29083TIP3 OH243822 7.401 3.013 11.152 0.3346 1.0305 0.3998 29083TIP3 H143823 7.422 3.105 11.140 1.1651 1.1187 2.1997 29083TIP3 H243824 7.411 2.997 11.246 0.6029 -0.9739 0.0949 29084TIP3 OH243825 0.466 9.869 2.182 -0.2595 0.3419 -0.6167 29084TIP3 H143826 0.530 9.933 2.213 0.9680 -0.5949 -1.1523 29084TIP3 H243827 0.516 9.788 2.171 -1.6716 -0.5808 -0.4544 29085TIP3 OH243828 9.519 1.518 12.755 -0.1689 0.2058 0.7574 29085TIP3 H143829 9.501 1.603 12.713 0.5295 0.9369 1.8690 29085TIP3 H243830 9.452 1.511 12.823 -1.2116 -0.9048 -0.3589 29086TIP3 OH243831 3.630 5.452 2.223 0.2123 -0.2408 0.4508 29086TIP3 H143832 3.696 5.396 2.263 -0.5602 0.6768 3.2654 29086TIP3 H243833 3.644 5.443 2.129 1.7895 -3.0434 0.8628 29087TIP3 OH243834 10.939 3.342 10.976 0.3584 0.4590 0.0105 29087TIP3 H143835 10.866 3.303 10.928 -0.1853 1.3733 0.0793 29087TIP3 H243836 10.969 3.414 10.920 0.8219 0.4642 0.2584 29088TIP3 OH243837 6.981 2.481 10.106 0.6894 0.1525 -0.3224 29088TIP3 H143838 7.016 2.392 10.106 -2.1283 -1.0802 -1.0753 29088TIP3 H243839 7.003 2.516 10.020 2.8989 0.7517 0.4150 29089TIP3 OH243840 5.898 11.585 13.516 0.0379 0.0534 -0.0981 29089TIP3 H143841 5.829 11.627 13.465 0.4833 -0.7766 -1.4441 29089TIP3 H243842 5.949 11.535 13.451 1.0729 -0.4497 1.0575 29090TIP3 OH243843 7.391 9.324 2.895 -0.6184 0.0355 -0.2842 29090TIP3 H143844 7.421 9.384 2.827 1.9285 -1.5181 -0.6644 29090TIP3 H243845 7.351 9.380 2.961 -0.6193 1.8619 -1.7682 29091TIP3 OH243846 5.889 1.955 3.858 -0.6012 -0.2529 -0.5500 29091TIP3 H143847 5.981 1.982 3.867 -0.6064 -0.5912 0.6580 29091TIP3 H243848 5.892 1.880 3.798 -0.1815 0.1589 -1.0639 29092TIP3 OH243849 4.189 7.343 0.500 -0.1646 -0.1435 0.2728 29092TIP3 H143850 4.210 7.292 0.579 2.2225 -0.9036 -0.7543 29092TIP3 H243851 4.203 7.282 0.428 1.4396 1.5390 -0.9313 29093TIP3 OH243852 6.698 2.791 1.385 -0.1798 0.0421 -0.6770 29093TIP3 H143853 6.757 2.764 1.315 -0.7939 -0.4133 -1.0339 29093TIP3 H243854 6.707 2.724 1.453 -1.4062 -0.8946 -1.3914 29094TIP3 OH243855 0.881 5.221 0.442 0.5855 0.0416 -0.2021 29094TIP3 H143856 0.906 5.209 0.350 0.7269 0.5497 -0.2353 29094TIP3 H243857 0.879 5.316 0.454 -2.7664 0.1364 -0.5850 29095TIP3 OH243858 5.802 0.150 0.631 -0.1792 0.3257 -0.1209 29095TIP3 H143859 5.760 0.236 0.629 -0.4304 0.2094 0.0884 29095TIP3 H243860 5.772 0.107 0.551 0.8224 0.8343 -0.8017 29096TIP3 OH243861 6.784 2.780 0.671 -0.1500 -0.2214 0.1953 29096TIP3 H143862 6.708 2.780 0.730 0.5673 -1.2613 1.1654 29096TIP3 H243863 6.854 2.741 0.723 0.3013 -2.0060 -1.6072 29097TIP3 OH243864 2.907 5.650 4.618 -0.9023 -0.3722 0.2940 29097TIP3 H143865 2.942 5.721 4.565 1.3550 -0.7681 1.1568 29097TIP3 H243866 2.928 5.674 4.708 -1.6321 -1.3180 0.7388 29098TIP3 OH243867 11.151 3.133 3.509 0.2771 0.5737 0.6968 29098TIP3 H143868 11.091 3.077 3.557 0.2654 -0.6544 -0.6962 29098TIP3 H243869 11.130 3.118 3.417 0.7756 2.3188 0.2611 29099TIP3 OH243870 8.345 7.613 10.704 -0.0650 -0.0531 -0.6956 29099TIP3 H143871 8.259 7.645 10.676 0.0905 2.6982 1.5101 29099TIP3 H243872 8.407 7.673 10.664 0.9130 -1.9661 -2.1928 29100TIP3 OH243873 1.627 2.820 13.415 -1.0076 0.1860 0.5960 29100TIP3 H143874 1.696 2.755 13.427 -1.5413 -0.1950 1.6984 29100TIP3 H243875 1.546 2.771 13.426 -1.5028 0.5544 -1.0448 29101TIP3 OH243876 2.936 5.626 2.847 -0.6749 -0.4788 -1.0301 29101TIP3 H143877 3.016 5.587 2.814 -0.6143 -1.0800 -0.2002 29101TIP3 H243878 2.911 5.572 2.922 -1.5258 0.0565 -0.9036 29102TIP3 OH243879 5.293 2.419 12.451 0.2516 0.6213 -0.4706 29102TIP3 H143880 5.223 2.455 12.397 -0.7544 1.4673 1.3030 29102TIP3 H243881 5.321 2.491 12.507 1.5876 -0.0838 -0.1706 29103TIP3 OH243882 6.406 9.728 5.099 -0.0189 -0.0042 -0.0439 29103TIP3 H143883 6.339 9.780 5.143 0.1914 1.4357 -1.3503 29103TIP3 H243884 6.463 9.697 5.170 -0.5828 0.9248 0.8357 29104TIP3 OH243885 5.841 4.388 0.567 -0.3660 -0.0713 0.1697 29104TIP3 H143886 5.926 4.428 0.553 -0.4569 0.0732 0.0262 29104TIP3 H243887 5.823 4.341 0.485 -0.8146 0.6193 -0.1406 29105TIP3 OH243888 9.813 3.031 2.357 -0.2107 0.0354 -0.4568 29105TIP3 H143889 9.785 2.945 2.326 -0.0219 0.4466 -1.8324 29105TIP3 H243890 9.890 3.052 2.305 3.0568 -1.1618 3.3980 29106TIP3 OH243891 5.177 5.600 0.264 -0.3411 0.3667 -0.3196 29106TIP3 H143892 5.143 5.577 0.177 -2.5006 1.0027 0.3023 29106TIP3 H243893 5.182 5.696 0.262 -0.4488 0.3836 0.2825 29107TIP3 OH243894 8.915 8.713 13.354 0.6680 -0.1514 0.7131 29107TIP3 H143895 8.951 8.749 13.273 0.7039 -0.2228 0.6977 29107TIP3 H243896 8.991 8.690 13.407 0.6557 0.6221 1.0917 29108TIP3 OH243897 6.068 4.208 3.898 -0.4780 0.1609 -0.2819 29108TIP3 H143898 6.018 4.285 3.923 -1.4231 -0.2525 -0.8148 29108TIP3 H243899 6.156 4.240 3.881 -0.8162 1.0872 -0.3252 29109TIP3 OH243900 7.012 1.834 3.435 -0.7401 0.1446 -0.1631 29109TIP3 H143901 6.956 1.907 3.408 0.7740 1.2252 -0.4831 29109TIP3 H243902 6.998 1.827 3.529 -0.0224 1.6450 0.0799 29110TIP3 OH243903 5.348 3.015 0.684 -0.2700 -0.2448 -0.4617 29110TIP3 H143904 5.406 2.949 0.721 -0.2281 0.9940 1.8797 29110TIP3 H243905 5.261 2.989 0.713 -0.2880 0.5039 0.1985 29111TIP3 OH243906 7.706 5.052 0.403 0.1496 -0.1597 -0.6944 29111TIP3 H143907 7.651 5.115 0.449 -0.6830 -0.5261 -1.1773 29111TIP3 H243908 7.795 5.075 0.430 -0.2484 0.2294 0.3498 29112TIP3 OH243909 3.036 5.326 12.619 -0.0570 0.5947 0.0234 29112TIP3 H143910 3.017 5.305 12.528 -1.7397 1.9210 0.0144 29112TIP3 H243911 2.970 5.278 12.669 1.4895 -0.9591 0.6751 29113TIP3 OH243912 1.595 3.992 12.040 0.0973 0.4160 -0.9255 29113TIP3 H143913 1.612 4.082 12.070 -1.5989 0.0483 1.4486 29113TIP3 H243914 1.681 3.954 12.029 0.8561 2.2090 -1.6592 29114TIP3 OH243915 6.442 8.415 1.848 0.2531 0.4921 0.1681 29114TIP3 H143916 6.393 8.490 1.880 -1.4662 0.0088 -1.1977 29114TIP3 H243917 6.452 8.358 1.924 -1.0533 0.7457 0.5512 29115TIP3 OH243918 4.010 4.712 9.677 0.1632 0.0872 -0.0688 29115TIP3 H143919 3.924 4.749 9.660 -0.5312 -0.8384 1.2613 29115TIP3 H243920 4.043 4.686 9.591 0.1785 2.6061 -0.8970 29116TIP3 OH243921 6.851 0.244 3.829 -0.5539 0.1102 -0.1807 29116TIP3 H143922 6.823 0.325 3.787 -1.4176 0.7486 1.5078 29116TIP3 H243923 6.796 0.177 3.789 0.1182 0.3313 -1.5444 29117TIP3 OH243924 0.096 8.693 11.359 0.1885 -0.7344 0.2312 29117TIP3 H143925 0.020 8.638 11.377 -0.9099 1.2689 2.0189 29117TIP3 H243926 0.154 8.679 11.433 0.1204 0.1546 0.4536 29118TIP3 OH243927 8.123 2.197 9.515 0.1723 -0.5146 0.1043 29118TIP3 H143928 8.112 2.283 9.556 -0.6170 -1.1522 1.3078 29118TIP3 H243929 8.166 2.144 9.582 0.3167 -1.1681 -0.4885 29119TIP3 OH243930 6.890 6.065 0.548 0.0148 0.2294 -0.1881 29119TIP3 H143931 6.899 6.122 0.625 -0.9527 -2.1125 1.8151 29119TIP3 H243932 6.798 6.075 0.523 -0.3029 -0.8019 0.5164 29120TIP3 OH243933 10.438 4.533 3.362 -0.3337 0.3848 0.6597 29120TIP3 H143934 10.391 4.559 3.441 0.2222 -1.0676 1.5049 29120TIP3 H243935 10.418 4.440 3.351 1.9670 -0.2121 0.8466 29121TIP3 OH243936 8.967 2.427 12.980 -0.2949 -0.1732 0.2132 29121TIP3 H143937 9.002 2.416 12.891 0.7401 -1.4018 0.7363 29121TIP3 H243938 8.966 2.522 12.993 -1.3269 0.0885 -1.4176 29122TIP3 OH243939 4.663 3.924 4.201 0.4969 0.1686 0.2688 29122TIP3 H143940 4.664 4.010 4.244 -0.1146 -0.1658 0.9761 29122TIP3 H243941 4.717 3.936 4.123 -2.5591 2.3075 -1.7649 29123TIP3 OH243942 7.539 4.496 3.547 0.5686 0.0156 -0.0988 29123TIP3 H143943 7.516 4.499 3.454 -1.6459 -1.2971 0.3344 29123TIP3 H243944 7.496 4.573 3.584 -0.6156 -0.7787 0.2126 29124TIP3 OH243945 7.586 4.302 2.161 0.4749 -0.4157 0.1596 29124TIP3 H143946 7.621 4.373 2.215 2.4094 -1.2169 0.0449 29124TIP3 H243947 7.495 4.326 2.146 0.7650 1.4493 1.0777 29125TIP3 OH243948 5.960 9.633 2.284 0.0250 0.1652 -0.0099 29125TIP3 H143949 5.913 9.711 2.313 0.0868 0.6176 -1.0471 29125TIP3 H243950 6.035 9.626 2.344 0.0624 0.9596 0.0496 29126TIP3 OH243951 3.484 3.875 0.963 -0.7563 -0.3333 -0.7385 29126TIP3 H143952 3.451 3.934 1.031 0.8159 -0.4761 0.1814 29126TIP3 H243953 3.426 3.798 0.968 -1.2511 0.0576 -0.2318 29127TIP3 OH243954 7.074 6.678 3.973 -0.3586 -0.2276 0.3624 29127TIP3 H143955 7.148 6.652 4.027 -0.5058 -0.0089 0.6748 29127TIP3 H243956 7.022 6.598 3.964 -1.0795 0.0517 1.7526 29128TIP3 OH243957 1.161 9.887 1.233 -0.3371 0.1449 -0.3057 29128TIP3 H143958 1.246 9.843 1.224 -1.2112 -1.1599 -3.9423 29128TIP3 H243959 1.097 9.816 1.235 -1.4657 1.1423 0.7963 29129TIP3 OH243960 9.435 6.451 11.383 0.7389 -0.4213 0.0306 29129TIP3 H143961 9.447 6.399 11.462 2.4824 -2.2762 -1.3365 29129TIP3 H243962 9.371 6.517 11.407 1.2040 -0.9063 2.9648 29130TIP3 OH243963 0.178 11.557 3.038 0.1792 -0.0111 0.1348 29130TIP3 H143964 0.204 11.643 3.070 -0.5269 0.4796 -0.5598 29130TIP3 H243965 0.255 11.525 2.992 -0.2478 1.2982 -1.6426 29131TIP3 OH243966 3.953 7.997 2.594 -0.2635 -0.2324 -0.1811 29131TIP3 H143967 4.015 7.948 2.540 1.0365 -0.4934 1.4982 29131TIP3 H243968 4.008 8.056 2.646 -1.5420 0.4750 0.4080 29132TIP3 OH243969 8.509 5.615 2.719 0.3940 0.5010 -0.2413 29132TIP3 H143970 8.488 5.701 2.684 0.9673 1.5119 1.7694 29132TIP3 H243971 8.425 5.578 2.745 0.3310 1.3974 0.9015 29133TIP3 OH243972 3.259 4.666 2.370 0.1417 -0.1271 -0.0012 29133TIP3 H143973 3.349 4.699 2.374 0.3147 -0.5221 -0.4934 29133TIP3 H243974 3.247 4.618 2.452 0.1529 0.4828 0.3629 29134TIP3 OH243975 2.338 5.320 3.083 -0.7625 0.3248 0.1206 29134TIP3 H143976 2.430 5.309 3.108 -1.3940 -0.1688 2.4708 29134TIP3 H243977 2.341 5.365 2.999 1.6232 0.5742 0.2782 29135TIP3 OH243978 4.384 5.223 13.023 0.0444 0.0957 -0.2377 29135TIP3 H143979 4.295 5.236 13.055 -1.2006 -1.5896 -2.7328 29135TIP3 H243980 4.431 5.185 13.098 -1.0343 1.8131 1.3933 29136TIP3 OH243981 7.111 4.717 11.900 -0.1129 -0.8715 0.1158 29136TIP3 H143982 7.099 4.627 11.931 -1.1769 -1.3632 -1.6119 29136TIP3 H243983 7.025 4.743 11.868 -0.1551 1.2719 1.7609 29137TIP3 OH243984 0.329 4.136 4.465 -0.1415 -0.4848 0.1349 29137TIP3 H143985 0.288 4.118 4.380 2.2745 -1.8272 -0.8423 29137TIP3 H243986 0.312 4.229 4.480 -3.1745 -0.8491 -0.3021 29138TIP3 OH243987 2.316 5.945 2.625 -0.2421 -0.0354 -0.6924 29138TIP3 H143988 2.317 5.932 2.720 -1.3154 -0.7845 -0.7719 29138TIP3 H243989 2.243 6.005 2.610 -0.3384 -0.2538 -1.0846 29139TIP3 OH243990 3.572 3.910 3.096 -0.0674 1.0639 -0.0077 29139TIP3 H143991 3.492 3.884 3.051 0.5318 0.5050 -0.7801 29139TIP3 H243992 3.548 3.911 3.189 -0.9774 0.9748 -0.2310 29140TIP3 OH243993 11.462 4.794 13.339 0.4608 -0.4851 0.3556 29140TIP3 H143994 11.495 4.865 13.393 0.3739 -0.1879 0.0195 29140TIP3 H243995 11.539 4.742 13.317 0.4184 -0.9580 1.2648 29141TIP3 OH243996 4.904 6.907 1.610 -0.1797 0.1379 -0.1310 29141TIP3 H143997 4.857 6.963 1.672 -1.7541 0.4292 -1.5015 29141TIP3 H243998 4.837 6.847 1.576 0.7652 -0.4082 -1.0843 29142TIP3 OH243999 7.548 0.659 2.069 -0.4239 -0.7986 0.0560 29142TIP3 H144000 7.472 0.629 2.020 -0.9678 0.1357 0.3089 29142TIP3 H244001 7.535 0.625 2.158 -0.5625 -0.6024 0.1097 29143TIP3 OH244002 2.324 4.420 3.538 -0.0630 0.2199 -0.0551 29143TIP3 H144003 2.378 4.350 3.576 -1.7095 -1.0236 0.1169 29143TIP3 H244004 2.371 4.446 3.459 2.2370 1.2251 1.5281 29144TIP3 OH244005 4.569 6.840 13.091 -0.7934 0.1603 0.6906 29144TIP3 H144006 4.630 6.819 13.162 -1.2212 0.9399 1.3059 29144TIP3 H244007 4.625 6.868 13.019 -0.4163 1.3089 1.3997 29145TIP3 OH244008 10.099 6.310 1.043 -0.0847 0.5924 -0.1924 29145TIP3 H144009 10.118 6.332 1.135 -0.5366 -0.8422 0.2596 29145TIP3 H244010 10.016 6.262 1.046 1.2013 -1.8349 -1.0243 29146TIP3 OH244011 11.228 5.672 11.819 -0.7367 -0.0568 0.2828 29146TIP3 H144012 11.288 5.741 11.792 0.2030 -0.9053 0.1557 29146TIP3 H244013 11.230 5.673 11.915 0.9968 -1.3187 0.3114 29147TIP3 OH244014 3.278 9.022 11.522 -0.3752 -0.7310 0.4019 29147TIP3 H144015 3.242 9.104 11.557 -0.7163 -0.3393 -0.8241 29147TIP3 H244016 3.217 8.955 11.552 -0.7094 -0.3928 0.4975 29148TIP3 OH244017 6.602 7.302 4.500 0.3403 0.4094 -0.1694 29148TIP3 H144018 6.575 7.274 4.587 0.1559 0.6436 -0.1489 29148TIP3 H244019 6.697 7.310 4.506 0.4082 -0.3173 -0.2106 29149TIP3 OH244020 1.546 6.020 2.349 -0.0739 0.2263 -0.1200 29149TIP3 H144021 1.461 6.055 2.378 -1.3620 -1.2416 -1.9273 29149TIP3 H244022 1.606 6.094 2.358 -1.7997 1.6799 0.0476 29150TIP3 OH244023 9.583 4.810 0.129 -0.3188 -0.3168 -0.2260 29150TIP3 H144024 9.648 4.775 0.190 -0.2812 0.0659 -0.0433 29150TIP3 H244025 9.614 4.898 0.108 -2.0117 0.8457 1.7613 29151TIP3 OH244026 3.808 7.755 0.850 -0.1661 0.5855 0.0736 29151TIP3 H144027 3.862 7.798 0.783 0.5334 -0.6705 -0.2062 29151TIP3 H244028 3.823 7.805 0.930 -0.0069 1.3359 -0.4173 29152TIP3 OH244029 5.185 0.578 12.451 0.1626 0.0395 -0.3443 29152TIP3 H144030 5.140 0.616 12.376 1.2342 2.6151 0.1934 29152TIP3 H244031 5.178 0.645 12.519 2.0397 -0.8216 0.7692 29153TIP3 OH244032 0.026 4.952 3.545 -0.0850 0.3958 -0.2075 29153TIP3 H144033 -0.064 4.964 3.513 -0.2331 0.8934 0.3862 29153TIP3 H244034 0.081 4.976 3.470 -0.4301 1.2938 -0.1795 29154TIP3 OH244035 9.593 8.700 13.368 -0.1347 0.4893 0.4202 29154TIP3 H144036 9.656 8.699 13.296 0.1999 0.2477 0.7153 29154TIP3 H244037 9.646 8.690 13.447 -0.6267 -0.9354 0.6052 29155TIP3 OH244038 10.257 0.444 11.912 0.7065 0.3245 -0.0015 29155TIP3 H144039 10.162 0.439 11.924 0.6348 0.6953 -0.3796 29155TIP3 H244040 10.293 0.451 12.000 0.3373 0.8535 0.1076 29156TIP3 OH244041 9.538 8.061 13.367 0.9711 -0.3023 -0.6380 29156TIP3 H144042 9.533 8.024 13.455 1.3318 -0.4833 -0.6937 29156TIP3 H244043 9.631 8.077 13.353 0.8174 0.8685 -0.5092 29157TIP3 OH244044 10.887 2.033 2.502 0.0050 -0.5396 0.3199 29157TIP3 H144045 10.817 2.005 2.443 0.3991 0.4323 -0.6357 29157TIP3 H244046 10.952 2.075 2.445 0.3531 0.5179 1.4446 29158TIP3 OH244047 10.722 10.975 12.362 0.3222 0.4007 0.2078 29158TIP3 H144048 10.715 10.983 12.458 -2.0365 3.2414 -0.0477 29158TIP3 H244049 10.793 11.034 12.338 -0.3062 1.1370 0.1166 29159TIP3 OH244050 2.504 0.113 3.077 -0.1624 -0.2290 -0.3215 29159TIP3 H144051 2.505 0.174 3.150 -1.5307 -0.4273 -0.1272 29159TIP3 H244052 2.583 0.135 3.028 0.4578 0.3147 0.8644 29160TIP3 OH244053 7.542 7.617 3.084 -0.7963 -0.2126 -0.1721 29160TIP3 H144054 7.535 7.550 3.016 0.9021 0.9071 -1.5491 29160TIP3 H244055 7.622 7.594 3.132 0.3085 1.2201 -1.2194 29161TIP3 OH244056 8.114 2.750 0.950 -0.0909 0.1427 -0.7473 29161TIP3 H144057 8.048 2.780 0.886 -0.3682 -0.0248 -0.5403 29161TIP3 H244058 8.079 2.668 0.984 -0.6255 0.8989 0.6293 29162TIP3 OH244059 6.172 3.823 4.108 0.4513 -0.4279 0.1817 29162TIP3 H144060 6.217 3.878 4.043 1.1820 -1.2166 0.0112 29162TIP3 H244061 6.154 3.741 4.062 -1.0161 -0.2070 0.3064 29163TIP3 OH244062 6.901 0.644 11.227 -0.1027 0.0534 -0.1042 29163TIP3 H144063 6.941 0.562 11.198 0.8653 0.4535 0.0348 29163TIP3 H244064 6.963 0.712 11.199 -0.2037 0.6211 0.9840 29164TIP3 OH244065 1.142 10.910 3.783 -0.8974 0.8107 1.0700 29164TIP3 H144066 1.232 10.929 3.812 -0.4610 0.7292 -0.1805 29164TIP3 H244067 1.091 10.985 3.813 -0.4584 0.7751 1.9566 29165TIP3 OH244068 6.304 2.164 4.946 -0.3678 0.0194 0.4301 29165TIP3 H144069 6.259 2.245 4.920 -0.8802 -0.7522 -1.2123 29165TIP3 H244070 6.251 2.094 4.907 0.6422 -1.0670 0.9596 29166TIP3 OH244071 9.030 8.482 3.850 -0.2769 -0.2921 -0.3964 29166TIP3 H144072 9.077 8.559 3.817 0.3716 0.0732 1.2810 29166TIP3 H244073 9.082 8.407 3.820 -0.4081 -0.0470 -1.2628 29167TIP3 OH244074 3.695 8.083 11.759 0.0155 0.3888 -0.0797 29167TIP3 H144075 3.629 8.079 11.689 -0.1292 0.4971 0.0492 29167TIP3 H244076 3.762 8.021 11.732 0.0968 0.6337 -0.4539 29168TIP3 OH244077 9.148 11.482 11.392 0.1177 0.3696 -0.3559 29168TIP3 H144078 9.142 11.400 11.442 -1.1641 0.1860 -0.7699 29168TIP3 H244079 9.062 11.490 11.350 0.6003 1.3888 -1.1726 29169TIP3 OH244080 1.940 4.166 12.737 0.1477 0.0844 -0.8654 29169TIP3 H144081 1.980 4.160 12.824 0.0222 -0.9110 -0.8599 29169TIP3 H244082 1.850 4.192 12.753 0.4074 0.9795 -0.7844 29170TIP3 OH244083 4.199 3.102 2.849 -1.0915 -0.7129 -0.3152 29170TIP3 H144084 4.268 3.063 2.795 -0.6933 -1.9077 0.9656 29170TIP3 H244085 4.226 3.192 2.863 1.2456 -1.5957 1.6115 29171TIP3 OH244086 0.586 6.041 3.004 0.2897 0.4475 0.2656 29171TIP3 H144087 0.501 6.033 2.960 -1.2287 -1.6678 3.1886 29171TIP3 H244088 0.609 6.133 2.995 -0.3606 0.3897 -3.8393 29172TIP3 OH244089 1.008 4.099 13.551 0.3633 -0.0469 -0.0381 29172TIP3 H144090 1.059 4.024 13.582 1.2777 -0.3255 -2.0406 29172TIP3 H244091 1.036 4.171 13.607 0.2450 -0.9689 1.2417 29173TIP3 OH244092 8.867 4.224 2.509 -0.6607 0.4369 -0.0252 29173TIP3 H144093 8.806 4.221 2.583 -2.3479 -0.3014 -1.3681 29173TIP3 H244094 8.938 4.165 2.533 -1.8918 -0.9100 0.4374 29174TIP3 OH244095 0.310 0.595 0.008 -0.5037 -0.1371 0.2136 29174TIP3 H144096 0.244 0.657 -0.023 0.4961 2.0673 2.2035 29174TIP3 H244097 0.282 0.573 0.097 0.7334 -0.1887 0.6090 29175TIP3 OH244098 5.180 8.281 13.308 0.4132 0.3993 -0.1898 29175TIP3 H144099 5.216 8.348 13.250 0.7630 0.5845 0.2362 29175TIP3 H244100 5.211 8.198 13.272 -1.5562 0.2923 -1.8335 29176TIP3 OH244101 1.478 8.164 1.929 -0.0453 0.0728 -0.0885 29176TIP3 H144102 1.430 8.194 1.852 -1.0645 1.4933 1.0636 29176TIP3 H244103 1.414 8.114 1.980 0.8035 -1.4511 -0.4512 29177TIP3 OH244104 7.301 11.158 12.742 0.8430 -0.4995 0.1440 29177TIP3 H144105 7.368 11.214 12.780 0.4269 -0.5621 1.0022 29177TIP3 H244106 7.219 11.189 12.782 0.1561 0.4925 -1.9138 29178TIP3 OH244107 5.589 3.257 12.574 0.1660 -0.1162 -0.0353 29178TIP3 H144108 5.532 3.320 12.530 -0.4179 0.0687 0.9590 29178TIP3 H244109 5.672 3.304 12.587 -1.2620 1.8412 3.7764 29179TIP3 OH244110 5.095 7.294 2.234 0.3406 -0.2773 -0.3235 29179TIP3 H144111 5.171 7.352 2.249 -0.9263 1.6074 -0.8206 29179TIP3 H244112 5.108 7.260 2.146 0.7989 -0.3002 -0.2540 29180TIP3 OH244113 2.613 4.468 2.441 0.3904 0.2123 1.0059 29180TIP3 H144114 2.609 4.531 2.513 0.9848 3.1539 -1.3176 29180TIP3 H244115 2.691 4.416 2.459 0.5404 0.8938 2.4696 29181TIP3 OH244116 5.557 5.722 10.117 -0.8078 -0.0888 -0.6720 29181TIP3 H144117 5.611 5.781 10.064 -1.7774 -0.0550 -1.6737 29181TIP3 H244118 5.619 5.659 10.153 -0.1467 -0.4677 -2.3404 29182TIP3 OH244119 4.114 11.117 13.591 -0.2725 0.1152 -0.1738 29182TIP3 H144120 4.185 11.155 13.642 -0.8855 2.7979 -1.1620 29182TIP3 H244121 4.110 11.170 13.511 -3.4990 0.2325 -0.0820 29183TIP3 OH244122 3.996 1.152 0.120 0.3254 -0.2002 -0.5467 29183TIP3 H144123 4.035 1.138 0.206 0.3602 0.7409 -0.4020 29183TIP3 H244124 4.063 1.199 0.070 -0.9496 2.4233 0.0488 29184TIP3 OH244125 7.783 0.242 11.734 -0.0040 -0.2064 -0.0597 29184TIP3 H144126 7.817 0.158 11.704 -1.0728 -0.7399 0.1664 29184TIP3 H244127 7.855 0.303 11.721 1.2028 -1.3689 0.8488 29185TIP3 OH244128 10.922 1.395 1.905 -0.2762 -0.2870 0.2942 29185TIP3 H144129 10.860 1.364 1.971 -0.7212 -2.2134 -0.9536 29185TIP3 H244130 10.893 1.354 1.824 1.0864 0.8961 -0.8423 29186TIP3 OH244131 6.789 6.577 13.489 -0.3978 0.4987 -0.3264 29186TIP3 H144132 6.750 6.522 13.557 0.9918 0.1188 0.1909 29186TIP3 H244133 6.818 6.515 13.422 1.1188 0.5838 0.2311 29187TIP3 OH244134 4.507 9.622 1.494 0.0677 -0.0725 0.5811 29187TIP3 H144135 4.539 9.602 1.582 -1.1834 0.0717 1.0943 29187TIP3 H244136 4.579 9.670 1.452 0.2403 0.9172 1.9464 29188TIP3 OH244137 7.752 7.504 4.120 -0.4548 -0.3756 -0.3381 29188TIP3 H144138 7.832 7.543 4.086 -0.3495 0.1790 0.5299 29188TIP3 H244139 7.683 7.564 4.093 -0.5454 -0.6865 -0.8083 29189TIP3 OH244140 7.826 5.541 1.613 -0.2409 0.0114 -0.5093 29189TIP3 H144141 7.904 5.488 1.625 1.0160 1.2790 -2.5088 29189TIP3 H244142 7.778 5.533 1.696 1.9877 -0.7800 0.7763 29190TIP3 OH244143 10.059 9.815 3.927 -0.3712 -0.3659 -0.4172 29190TIP3 H144144 10.043 9.781 4.015 0.1592 -0.5042 -0.3682 29190TIP3 H244145 9.972 9.838 3.894 -0.6455 -0.8886 -0.0888 29191TIP3 OH244146 3.845 5.484 4.503 -0.5690 0.2062 0.1201 29191TIP3 H144147 3.920 5.425 4.496 -1.2029 -0.6990 0.7039 29191TIP3 H244148 3.837 5.524 4.417 0.6065 0.3523 0.0658 29192TIP3 OH244149 3.173 5.858 0.974 0.5003 0.5764 0.4169 29192TIP3 H144150 3.198 5.944 0.941 1.0016 -0.2351 -1.4392 29192TIP3 H244151 3.079 5.852 0.956 0.8290 0.0063 -1.3247 29193TIP3 OH244152 0.755 5.402 1.346 0.7783 0.1552 -0.0648 29193TIP3 H144153 0.685 5.360 1.298 0.5201 -0.1813 0.5912 29193TIP3 H244154 0.834 5.352 1.324 0.6922 0.1145 -0.2749 29194TIP3 OH244155 5.886 0.657 1.671 0.1627 -0.3319 0.3513 29194TIP3 H144156 5.835 0.707 1.735 0.0944 -2.6702 2.2492 29194TIP3 H244157 5.977 0.678 1.692 0.1424 1.8220 -1.3511 29195TIP3 OH244158 11.491 3.269 0.320 0.9495 0.5418 -0.3796 29195TIP3 H144159 11.516 3.184 0.284 1.8458 -0.1474 1.7294 29195TIP3 H244160 11.539 3.276 0.402 -0.8672 2.0787 0.6359 29196TIP3 OH244161 3.186 6.848 4.955 0.3474 0.2255 0.2826 29196TIP3 H144162 3.239 6.927 4.946 -0.0073 0.5946 1.2717 29196TIP3 H244163 3.100 6.879 4.984 0.1409 -0.5103 0.4914 29197TIP3 OH244164 9.254 6.020 11.440 0.2005 0.6255 0.1520 29197TIP3 H144165 9.293 6.005 11.353 0.9377 0.5287 0.4929 29197TIP3 H244166 9.181 6.080 11.423 0.2447 0.4890 -0.5576 29198TIP3 OH244167 8.384 5.935 4.757 0.4689 0.4517 -0.8123 29198TIP3 H144168 8.398 5.988 4.679 -0.7113 -0.1543 -1.4762 29198TIP3 H244169 8.451 5.867 4.753 -0.2435 -0.2165 -1.9111 29199TIP3 OH244170 4.233 6.168 2.106 0.1277 0.3709 0.6122 29199TIP3 H144171 4.210 6.222 2.030 0.9504 1.4524 1.1139 29199TIP3 H244172 4.152 6.163 2.157 -0.6612 -1.0262 -0.7001 29200TIP3 OH244173 5.598 3.603 1.965 -0.6534 -0.2965 0.3949 29200TIP3 H144174 5.509 3.611 1.929 -0.2072 -1.6013 -1.0489 29200TIP3 H244175 5.637 3.689 1.950 -1.3572 0.0085 0.2266 29201TIP3 OH244176 11.207 8.259 3.810 0.2194 0.5217 0.2699 29201TIP3 H144177 11.194 8.183 3.867 -2.8034 0.9167 0.2777 29201TIP3 H244178 11.187 8.335 3.865 0.4893 1.1258 -0.4455 29202TIP3 OH244179 7.456 5.759 4.667 -0.0641 0.2612 -0.0376 29202TIP3 H144180 7.375 5.718 4.698 -0.7983 -0.2569 -2.4409 29202TIP3 H244181 7.524 5.723 4.725 -1.4521 0.3910 1.7637 29203TIP3 OH244182 9.774 0.137 11.729 -0.6590 0.0523 -0.1555 29203TIP3 H144183 9.711 0.093 11.788 -0.5002 0.2938 0.1996 29203TIP3 H244184 9.859 0.124 11.771 -0.6158 0.7316 -0.0220 29204TIP3 OH244185 8.544 6.198 2.224 0.2345 0.3192 -0.3440 29204TIP3 H144186 8.614 6.203 2.289 0.5097 0.2313 -0.6264 29204TIP3 H244187 8.589 6.207 2.140 -0.0952 0.2658 -0.5300 29205TIP3 OH244188 11.301 5.814 3.461 -0.3349 0.2212 -0.2807 29205TIP3 H144189 11.219 5.790 3.503 -1.0981 1.3696 -1.0791 29205TIP3 H244190 11.333 5.733 3.423 -2.0840 0.1128 -1.6206 29206TIP3 OH244191 9.610 9.891 9.976 -0.5407 0.2008 0.8625 29206TIP3 H144192 9.689 9.840 9.993 0.5236 1.3035 -0.5273 29206TIP3 H244193 9.565 9.843 9.907 0.6081 1.2171 -0.6531 29207TIP3 OH244194 3.136 1.766 0.101 0.1264 0.4214 -0.6658 29207TIP3 H144195 3.066 1.709 0.071 -0.3183 1.4788 -1.7138 29207TIP3 H244196 3.217 1.720 0.079 -0.2250 0.0958 -1.2900 29208TIP3 OH244197 6.877 9.246 10.804 -0.0756 -0.2229 -0.1176 29208TIP3 H144198 6.784 9.229 10.790 -0.4097 0.2369 1.3143 29208TIP3 H244199 6.921 9.203 10.731 -1.4289 -0.1689 -0.9952 29209TIP3 OH244200 6.282 8.361 1.591 -0.6246 0.4142 0.0487 29209TIP3 H144201 6.328 8.302 1.651 0.5202 -0.2192 -1.3895 29209TIP3 H244202 6.343 8.435 1.579 -1.6819 1.5205 1.1561 29210TIP3 OH244203 3.789 7.051 2.604 0.0682 -0.2272 0.5132 29210TIP3 H144204 3.768 7.140 2.575 -0.4734 -0.8954 -1.3180 29210TIP3 H244205 3.878 7.058 2.639 1.4514 0.4552 -2.7797 29211TIP3 OH244206 6.039 11.133 3.784 -0.3079 0.0954 0.3959 29211TIP3 H144207 6.001 11.047 3.800 -1.1633 0.5254 0.6919 29211TIP3 H244208 6.098 11.119 3.709 0.1015 -0.8893 0.8772 29212TIP3 OH244209 9.076 4.811 1.931 -0.0104 -0.2384 -0.1324 29212TIP3 H144210 9.072 4.779 1.841 0.3523 -0.6656 0.0032 29212TIP3 H244211 9.139 4.883 1.928 -0.3697 0.0732 -0.3149 29213TIP3 OH244212 7.298 5.797 10.373 0.4591 -0.3351 0.1015 29213TIP3 H144213 7.331 5.753 10.452 0.6013 0.2794 0.3889 29213TIP3 H244214 7.252 5.874 10.406 2.8048 1.4403 -0.5098 29214TIP3 OH244215 9.103 0.735 1.954 -0.4742 0.0051 0.0158 29214TIP3 H144216 9.145 0.745 1.868 -0.5633 -0.5982 -0.1027 29214TIP3 H244217 9.010 0.754 1.938 -0.2353 1.5101 0.3126 29215TIP3 OH244218 10.443 7.385 4.610 0.5140 0.1739 0.5494 29215TIP3 H144219 10.437 7.478 4.634 1.2082 -0.2552 2.5017 29215TIP3 H244220 10.370 7.344 4.656 0.1209 -0.2459 -0.4306 29216TIP3 OH244221 5.035 4.304 4.312 -0.2141 0.4186 -0.4422 29216TIP3 H144222 5.008 4.251 4.387 1.9708 0.7955 0.6861 29216TIP3 H244223 5.017 4.394 4.338 1.6904 0.6587 0.2297 29217TIP3 OH244224 1.838 1.665 13.433 0.7615 0.2174 -0.6917 29217TIP3 H144225 1.869 1.577 13.454 -0.4186 -0.6082 -2.1880 29217TIP3 H244226 1.915 1.711 13.401 1.4746 -0.1194 0.4889 29218TIP3 OH244227 11.257 4.315 3.086 0.3017 0.1890 0.4777 29218TIP3 H144228 11.230 4.291 2.997 -0.1453 -0.2574 0.7239 29218TIP3 H244229 11.175 4.338 3.130 0.6517 1.7453 0.3991 29219TIP3 OH244230 7.999 2.846 1.729 0.3353 0.6400 -0.0099 29219TIP3 H144231 8.007 2.867 1.636 1.3317 0.7269 0.0865 29219TIP3 H244232 8.089 2.837 1.760 0.1666 3.3326 1.5643 29220TIP3 OH244233 7.399 7.863 1.484 -0.9694 -0.1576 -0.1368 29220TIP3 H144234 7.380 7.957 1.491 0.0388 0.0315 0.2146 29220TIP3 H244235 7.338 7.822 1.545 -1.2490 0.2868 -0.1090 29221TIP3 OH244236 1.089 7.584 10.673 -0.5463 -0.5723 0.6773 29221TIP3 H144237 1.140 7.626 10.604 -1.0209 -0.0217 0.6570 29221TIP3 H244238 1.009 7.637 10.680 -1.4256 -1.7934 0.2445 29222TIP3 OH244239 5.726 8.281 4.619 -0.0810 -0.4621 -0.9991 29222TIP3 H144240 5.653 8.269 4.557 -0.8390 1.4842 -0.5619 29222TIP3 H244241 5.705 8.363 4.665 1.4792 -0.8145 0.4299 29223TIP3 OH244242 10.109 1.588 9.226 0.5605 0.0614 0.5702 29223TIP3 H144243 10.184 1.647 9.235 -0.1115 0.9310 0.6872 29223TIP3 H244244 10.096 1.553 9.314 1.5788 -1.0682 0.2935 29224TIP3 OH244245 0.178 1.146 0.931 -0.1620 0.1429 -0.2449 29224TIP3 H144246 0.255 1.161 0.877 0.0199 -2.5052 -0.8322 29224TIP3 H244247 0.194 1.198 1.010 1.6471 0.5813 -0.8489 29225TIP3 OH244248 6.755 10.852 9.515 -0.3143 -0.0180 0.2875 29225TIP3 H144249 6.824 10.803 9.559 -0.4853 -0.2375 0.3141 29225TIP3 H244250 6.800 10.926 9.474 -0.0829 -0.0903 0.4078 29226TIP3 OH244251 0.493 0.809 2.081 1.0464 -0.1529 -0.2185 29226TIP3 H144252 0.491 0.759 1.999 -0.1784 0.4766 -0.5971 29226TIP3 H244253 0.463 0.897 2.056 0.8625 0.1066 0.8738 29227TIP3 OH244254 7.248 5.539 3.428 0.0486 -0.3316 0.1136 29227TIP3 H144255 7.271 5.617 3.478 -1.5607 0.7690 -0.7831 29227TIP3 H244256 7.157 5.553 3.402 0.5354 -1.2692 -2.3471 29228TIP3 OH244257 7.754 1.369 12.109 0.0834 0.3344 -0.0667 29228TIP3 H144258 7.743 1.297 12.173 0.7959 -0.0120 -0.3282 29228TIP3 H244259 7.739 1.328 12.024 0.4869 0.4967 -0.2176 29229TIP3 OH244260 7.690 4.162 4.276 -0.3309 -0.4350 0.1135 29229TIP3 H144261 7.695 4.165 4.180 -1.8914 2.2094 0.0277 29229TIP3 H244262 7.699 4.253 4.303 -0.0101 -1.1176 2.5185 29230TIP3 OH244263 8.270 6.322 1.793 -0.0059 0.7614 0.1753 29230TIP3 H144264 8.272 6.320 1.888 1.7271 -1.5901 0.1699 29230TIP3 H244265 8.276 6.415 1.771 -1.2597 1.4190 2.3165 29231TIP3 OH244266 1.050 4.306 2.824 -0.1137 -0.5823 -0.1794 29231TIP3 H144267 1.029 4.222 2.865 -1.5302 -0.0997 0.1298 29231TIP3 H244268 1.035 4.371 2.893 1.1150 -0.0653 -0.3700 29232TIP3 OH244269 4.509 9.348 0.965 -0.2460 0.2672 -0.3313 29232TIP3 H144270 4.433 9.326 1.020 -1.2331 -0.1482 -1.7895 29232TIP3 H244271 4.474 9.350 0.876 1.0419 2.1805 -0.8466 29233TIP3 OH244272 11.312 3.280 11.437 0.2444 0.3904 -0.6183 29233TIP3 H144273 11.277 3.262 11.350 -1.2215 1.2680 -0.2478 29233TIP3 H244274 11.401 3.244 11.436 -0.9228 -2.8190 -1.3519 29234TIP3 OH244275 11.637 10.272 2.258 0.1756 -0.4689 0.4437 29234TIP3 H144276 11.605 10.185 2.236 -0.0666 0.0791 -1.5630 29234TIP3 H244277 11.558 10.323 2.272 0.3150 -0.5070 1.4256 29235TIP3 OH244278 8.622 0.961 1.908 -0.3073 0.3290 -0.1587 29235TIP3 H144279 8.591 0.974 1.818 -0.2166 -0.4207 -0.2964 29235TIP3 H244280 8.716 0.978 1.904 -0.5277 1.8432 0.1129 29236TIP3 OH244281 1.289 5.778 2.151 0.4432 -0.2500 -0.3183 29236TIP3 H144282 1.256 5.866 2.135 1.0989 -0.1430 -1.1510 29236TIP3 H244283 1.309 5.776 2.244 -1.8587 -0.3139 0.2372 29237TIP3 OH244284 4.253 5.667 4.418 0.7059 0.1394 0.3840 29237TIP3 H144285 4.268 5.690 4.509 -0.8878 1.8012 0.2863 29237TIP3 H244286 4.311 5.725 4.368 1.8854 -1.0562 0.3116 29238TIP3 OH244287 3.954 5.022 12.205 -0.1387 0.1882 -0.0872 29238TIP3 H144288 3.898 5.028 12.283 -4.4185 0.5845 -2.8765 29238TIP3 H244289 4.004 4.941 12.219 -0.1296 0.6142 3.3012 29239TIP3 OH244290 4.103 1.288 3.393 -0.6475 -0.6039 -0.3800 29239TIP3 H144291 4.056 1.352 3.446 -0.7313 -0.3623 -0.7429 29239TIP3 H244292 4.045 1.271 3.319 -0.0946 -0.1818 -0.9181 29240TIP3 OH244293 11.244 8.540 2.295 -0.2132 0.3697 0.3540 29240TIP3 H144294 11.190 8.553 2.217 -1.5400 -1.0373 1.0027 29240TIP3 H244295 11.182 8.539 2.367 0.7303 -0.7802 1.1834 29241TIP3 OH244296 8.533 6.524 13.003 0.4285 -0.4938 -0.2599 29241TIP3 H144297 8.504 6.615 13.009 2.5945 0.2061 0.5264 29241TIP3 H244298 8.500 6.483 13.083 -0.5427 -0.4217 -0.6081 29242TIP3 OH244299 0.781 0.837 9.548 0.0778 -0.5974 -0.0983 29242TIP3 H144300 0.765 0.775 9.477 -0.9153 -0.1816 -0.2429 29242TIP3 H244301 0.764 0.923 9.510 1.7271 -0.1741 0.0143 29243TIP3 OH244302 8.420 6.726 3.133 0.1756 -0.2620 0.2379 29243TIP3 H144303 8.356 6.709 3.063 -0.8363 1.6848 0.6542 29243TIP3 H244304 8.499 6.679 3.104 -1.1896 -2.1728 -0.6079 29244TIP3 OH244305 11.202 7.716 9.872 -0.4794 0.1279 -0.0698 29244TIP3 H144306 11.289 7.734 9.835 -0.7560 0.3701 -0.6142 29244TIP3 H244307 11.203 7.757 9.958 -0.4476 1.1325 -0.5395 29245TIP3 OH244308 0.765 0.744 2.130 0.2222 -0.2931 0.1192 29245TIP3 H144309 0.694 0.806 2.113 0.9119 0.2599 -0.8360 29245TIP3 H244310 0.828 0.794 2.182 0.6721 -0.2625 -0.4517 29246TIP3 OH244311 11.380 4.627 4.112 -0.1685 -0.0991 -0.2775 29246TIP3 H144312 11.340 4.656 4.030 0.5760 -0.3879 -0.7490 29246TIP3 H244313 11.318 4.655 4.179 -0.4875 0.6979 -0.8825 29247TIP3 OH244314 7.061 2.268 0.356 0.2594 -1.1469 -0.4816 29247TIP3 H144315 7.024 2.184 0.385 1.1490 -1.2482 0.4434 29247TIP3 H244316 7.106 2.302 0.433 0.8345 -0.3315 -1.1547 29248TIP3 OH244317 3.621 10.913 12.014 1.1418 0.0852 0.3264 29248TIP3 H144318 3.704 10.922 11.968 1.2536 0.2504 0.5587 29248TIP3 H244319 3.646 10.895 12.105 0.9292 0.8211 0.5379 29249TIP3 OH244320 3.699 3.400 2.905 -0.0027 -0.2553 0.2031 29249TIP3 H144321 3.792 3.403 2.928 0.1846 1.5642 -0.6110 29249TIP3 H244322 3.698 3.371 2.814 -0.1242 0.8398 -0.1601 29250TIP3 OH244323 5.844 3.811 1.308 0.1648 -0.5306 0.1525 29250TIP3 H144324 5.759 3.767 1.315 -0.7138 1.2492 1.4288 29250TIP3 H244325 5.899 3.748 1.262 -1.7121 -1.9166 -0.3520 29251TIP3 OH244326 0.881 0.381 9.780 0.0408 0.6823 0.2386 29251TIP3 H144327 0.946 0.429 9.727 -1.7953 0.5427 -2.3372 29251TIP3 H244328 0.798 0.426 9.761 -0.9210 -0.3085 1.9302 29252TIP3 OH244329 5.686 8.196 2.878 -0.3595 -0.4070 -0.2338 29252TIP3 H144330 5.606 8.242 2.854 -0.5143 0.5729 1.9445 29252TIP3 H244331 5.657 8.121 2.930 0.1160 0.0435 0.7072 29253TIP3 OH244332 6.618 1.992 3.063 -0.0728 -0.7401 0.6339 29253TIP3 H144333 6.627 2.076 3.017 0.9482 -0.4640 1.3069 29253TIP3 H244334 6.672 1.932 3.012 -1.1292 -1.1143 -0.0862 29254TIP3 OH244335 3.652 10.641 3.520 -0.4850 0.0096 0.8656 29254TIP3 H144336 3.626 10.582 3.591 -2.0355 -0.5432 -0.1222 29254TIP3 H244337 3.582 10.634 3.456 1.1767 -0.0168 -1.0410 29255TIP3 OH244338 7.594 0.079 11.309 0.5829 0.6173 -0.1638 29255TIP3 H144339 7.580 0.150 11.247 -0.5941 0.2245 -0.3753 29255TIP3 H244340 7.524 0.090 11.373 1.8792 1.1259 1.2315 29256TIP3 OH244341 7.098 7.445 9.527 0.7096 -0.4087 0.8449 29256TIP3 H144342 7.192 7.454 9.545 0.7993 0.6821 -0.0558 29256TIP3 H244343 7.091 7.362 9.479 1.5334 0.5051 -0.9488 29257TIP3 OH244344 6.235 7.522 3.453 -0.2344 0.1961 -0.0621 29257TIP3 H144345 6.329 7.530 3.436 -0.2136 0.4768 0.1621 29257TIP3 H244346 6.227 7.445 3.508 -0.1932 -0.1264 -0.5049 29258TIP3 OH244347 0.608 0.235 9.689 -0.1843 -0.1566 0.2805 29258TIP3 H144348 0.520 0.223 9.652 0.1126 -1.1457 -0.1183 29258TIP3 H244349 0.594 0.297 9.761 -1.0738 0.3240 -0.2761 29259TIP3 OH244350 2.835 0.833 1.254 0.9092 -0.4090 -0.3006 29259TIP3 H144351 2.889 0.902 1.292 0.1597 0.4632 -0.7856 29259TIP3 H244352 2.833 0.852 1.160 -3.3086 1.9425 0.0124 29260TIP3 OH244353 0.861 11.348 3.713 0.6440 0.6362 -0.1186 29260TIP3 H144354 0.882 11.399 3.636 -0.5272 0.2679 -0.7031 29260TIP3 H244355 0.808 11.275 3.680 1.4251 -0.3953 0.8225 29261TIP3 OH244356 11.411 2.987 0.338 0.0999 0.4768 -0.6398 29261TIP3 H144357 11.372 3.022 0.418 1.2264 -0.6353 0.4500 29261TIP3 H244358 11.341 2.935 0.299 0.3762 -1.5634 1.3329 29262TIP3 OH244359 10.929 9.044 0.157 0.0943 -0.4771 -0.3179 29262TIP3 H144360 10.936 9.110 0.088 1.1332 -0.8569 -0.6005 29262TIP3 H244361 11.019 9.031 0.187 -0.3758 -0.0760 1.3638 29263TIP3 OH244362 11.067 3.175 3.805 0.3220 0.0566 -0.0040 29263TIP3 H144363 11.038 3.105 3.747 -0.6975 2.7601 -3.0544 29263TIP3 H244364 11.090 3.247 3.746 3.5971 1.5926 2.7953 29264TIP3 OH244365 6.774 6.891 4.449 -0.8055 0.1725 0.1026 29264TIP3 H144366 6.807 6.806 4.421 -0.1563 0.5080 -0.1892 29264TIP3 H244367 6.810 6.902 4.537 0.2903 0.7353 -0.3861 29265TIP3 OH244368 10.453 1.187 1.361 0.7552 0.3573 0.0172 29265TIP3 H144369 10.374 1.141 1.332 1.3972 -0.4651 -0.4487 29265TIP3 H244370 10.454 1.173 1.456 -0.3214 1.4468 0.2180 29266TIP3 OH244371 0.524 5.151 2.905 0.5735 0.2805 0.1965 29266TIP3 H144372 0.458 5.176 2.841 0.8236 -0.2897 -0.2908 29266TIP3 H244373 0.593 5.216 2.895 0.8376 -0.1030 -0.4624 29267TIP3 OH244374 9.195 0.561 2.887 0.4548 0.0947 -0.3821 29267TIP3 H144375 9.144 0.480 2.887 1.4322 -0.5606 -1.6305 29267TIP3 H244376 9.241 0.560 2.972 0.8066 -0.9086 -0.5718 29268TIP3 OH244377 2.171 6.194 0.750 0.3759 0.0819 -0.5758 29268TIP3 H144378 2.095 6.206 0.807 0.3956 -1.3453 -0.2179 29268TIP3 H244379 2.246 6.200 0.809 0.3893 -1.6034 -0.3630 29269TIP3 OH244380 8.478 0.980 2.208 -0.3420 -0.3905 -0.0091 29269TIP3 H144381 8.474 0.885 2.199 -0.1281 -0.3708 -0.3448 29269TIP3 H244382 8.449 1.014 2.123 -0.2441 -0.1616 0.0465 29270TIP3 OH244383 1.262 7.391 3.019 -0.3646 0.1390 -0.1866 29270TIP3 H144384 1.262 7.365 2.927 0.7576 -0.3620 -0.0581 29270TIP3 H244385 1.241 7.311 3.066 -1.8793 0.5994 -0.0380 29271TIP3 OH244386 0.634 7.215 4.368 -0.0560 0.1620 -0.1149 29271TIP3 H144387 0.609 7.229 4.460 -1.4982 -0.8237 -0.3222 29271TIP3 H244388 0.561 7.165 4.331 -0.1610 1.7083 -2.1708 29272TIP3 OH244389 2.531 2.761 3.886 0.0050 -0.0131 0.2228 29272TIP3 H144390 2.524 2.689 3.824 -0.3450 -0.0575 0.3115 29272TIP3 H244391 2.610 2.741 3.936 -0.2951 -0.5366 0.4974 29273TIP3 OH244392 7.264 2.440 0.090 0.6650 -0.7713 -0.2716 29273TIP3 H144393 7.278 2.504 0.159 -0.1668 -0.8965 0.0165 29273TIP3 H244394 7.249 2.493 0.011 1.3032 -0.6283 -0.3020 29274TIP3 OH244395 8.387 6.436 11.807 -0.1222 0.1805 -0.0527 29274TIP3 H144396 8.334 6.497 11.756 -1.0769 -0.2457 0.4084 29274TIP3 H244397 8.460 6.415 11.749 -1.3897 -0.6082 -1.4527 29275TIP3 OH244398 1.424 8.184 12.573 -0.3176 0.3125 -0.0670 29275TIP3 H144399 1.485 8.125 12.528 -2.5986 -0.1873 -2.8153 29275TIP3 H244400 1.474 8.217 12.648 2.0328 -2.8400 -0.0174 29276TIP3 OH244401 6.701 5.775 2.523 0.6799 0.3398 -0.3382 29276TIP3 H144402 6.687 5.681 2.507 -1.7773 0.5406 0.2402 29276TIP3 H244403 6.787 5.793 2.484 0.4796 -1.7956 -1.9929 29277TIP3 OH244404 4.297 7.519 4.237 0.2772 0.2874 0.7618 29277TIP3 H144405 4.329 7.484 4.320 -0.1370 -0.1195 0.7511 29277TIP3 H244406 4.365 7.581 4.209 0.4623 0.3571 1.3563 29278TIP3 OH244407 9.005 8.743 0.898 0.4317 0.2837 -0.1030 29278TIP3 H144408 8.955 8.732 0.817 -0.7132 0.2099 0.5934 29278TIP3 H244409 9.085 8.691 0.884 0.0336 -0.1114 -0.9926 29279TIP3 OH244410 8.419 4.036 10.717 -0.7373 -0.5788 -0.0234 29279TIP3 H144411 8.333 4.018 10.755 -0.8912 -0.3929 -0.2774 29279TIP3 H244412 8.481 4.014 10.786 -0.9522 -1.3889 -0.0772 29280TIP3 OH244413 5.369 6.778 4.241 -0.1109 0.3738 -0.4703 29280TIP3 H144414 5.285 6.824 4.241 -0.2001 0.2184 -0.7791 29280TIP3 H244415 5.360 6.712 4.310 -0.8594 -0.7175 -1.5547 29281TIP3 OH244416 0.622 5.194 4.739 -0.3544 -0.0865 0.1232 29281TIP3 H144417 0.591 5.155 4.821 -0.8482 0.2135 0.0862 29281TIP3 H244418 0.579 5.279 4.736 -2.1705 -0.9836 -1.5402 29282TIP3 OH244419 5.994 3.530 0.551 0.0298 -0.0468 -0.0153 29282TIP3 H144420 5.928 3.471 0.587 -0.9380 1.7464 1.3273 29282TIP3 H244421 6.066 3.525 0.614 1.0696 -1.6456 -1.2357 29283TIP3 OH244422 0.798 0.845 13.120 0.7604 -0.3747 -0.6354 29283TIP3 H144423 0.852 0.860 13.198 1.1935 0.7732 -1.1264 29283TIP3 H244424 0.714 0.886 13.142 -0.2191 -2.7781 0.4060 29284TIP3 OH244425 4.115 0.679 0.518 -0.1886 0.2631 -0.4719 29284TIP3 H144426 4.114 0.753 0.579 -3.7348 -0.9938 1.2904 29284TIP3 H244427 4.175 0.616 0.558 -1.3934 0.0342 1.1074 29285TIP3 OH244428 6.311 0.586 1.809 -0.3671 0.0768 -0.1684 29285TIP3 H144429 6.359 0.575 1.891 -0.2614 -1.0590 -0.3651 29285TIP3 H244430 6.241 0.521 1.813 -1.1866 0.9320 -0.3934 29286TIP3 OH244431 6.985 9.762 3.169 0.0295 -0.0238 -0.2204 29286TIP3 H144432 6.951 9.690 3.115 1.5841 -0.2338 -0.9637 29286TIP3 H244433 6.966 9.841 3.118 -1.9780 0.1663 0.7483 29287TIP3 OH244434 11.293 7.424 4.036 0.0048 0.0732 -0.5323 29287TIP3 H144435 11.344 7.361 4.087 0.3789 1.1214 0.4174 29287TIP3 H244436 11.202 7.401 4.054 0.1122 -0.9849 -1.2100 29288TIP3 OH244437 7.930 4.702 1.689 0.3571 0.3269 0.1289 29288TIP3 H144438 7.948 4.795 1.676 1.1276 0.1559 -0.1153 29288TIP3 H244439 7.851 4.686 1.639 1.6189 0.3243 -1.9887 29289TIP3 OH244440 6.552 11.455 3.725 0.3843 -0.2715 0.1372 29289TIP3 H144441 6.598 11.393 3.781 0.0468 -1.5946 -1.0077 29289TIP3 H244442 6.511 11.401 3.658 4.0486 1.3831 -3.8636 29290TIP3 OH244443 1.086 3.271 3.035 -0.2920 -0.2241 0.0408 29290TIP3 H144444 1.102 3.299 2.944 0.9998 -1.0942 -0.0170 29290TIP3 H244445 1.082 3.176 3.030 -2.0145 -0.2193 0.6507 29291TIP3 OH244446 6.810 0.494 2.491 -0.2082 0.1133 -0.1622 29291TIP3 H144447 6.869 0.498 2.567 -1.1660 0.4262 0.5870 29291TIP3 H244448 6.862 0.454 2.422 0.2763 -1.4490 1.0597 29292TIP3 OH244449 9.342 4.863 13.567 0.0786 0.6173 -0.1814 29292TIP3 H144450 9.421 4.852 13.621 1.3851 -0.0390 -2.1239 29292TIP3 H244451 9.367 4.927 13.500 -0.6008 -0.5373 -1.5839 29293TIP3 OH244452 10.629 3.944 3.523 0.8217 0.4691 -0.1808 29293TIP3 H144453 10.637 3.855 3.556 0.8928 0.6330 0.2425 29293TIP3 H244454 10.605 3.933 3.431 0.0891 0.0276 0.0618 29294TIP3 OH244455 9.034 9.915 10.499 0.2788 -0.4341 -0.3079 29294TIP3 H144456 9.129 9.917 10.487 0.1082 0.9439 -1.9665 29294TIP3 H244457 9.004 9.848 10.438 0.0895 0.3393 -1.0939 29295TIP3 OH244458 8.933 11.237 1.887 -0.0321 0.0542 0.0168 29295TIP3 H144459 8.975 11.173 1.830 1.3620 -1.1335 2.2659 29295TIP3 H244460 8.873 11.285 1.829 1.7673 -0.6195 -2.5471 29296TIP3 OH244461 11.220 9.706 1.157 -0.5693 0.3560 0.1273 29296TIP3 H144462 11.140 9.660 1.132 -0.1467 -1.6921 2.2058 29296TIP3 H244463 11.266 9.721 1.074 -1.6438 -1.2883 -0.8172 29297TIP3 OH244464 10.464 3.617 0.616 -0.2021 0.0749 0.1278 29297TIP3 H144465 10.393 3.611 0.681 -0.6596 -0.9823 -0.4512 29297TIP3 H244466 10.504 3.703 0.633 -2.0877 1.0374 0.0011 29298TIP3 OH244467 7.132 0.335 12.204 0.1619 -0.2050 0.6948 29298TIP3 H144468 7.100 0.245 12.198 0.0295 -0.0624 -1.5009 29298TIP3 H244469 7.067 0.387 12.157 0.5652 0.9590 1.3828 29299TIP3 OH244470 1.581 0.418 3.304 -0.1142 0.0173 0.3171 29299TIP3 H144471 1.671 0.399 3.278 -0.8146 -4.1296 0.3195 29299TIP3 H244472 1.585 0.426 3.399 0.3559 1.0272 0.2298 29300TIP3 OH244473 6.793 6.453 11.128 0.2599 -0.1465 0.0319 29300TIP3 H144474 6.721 6.404 11.167 0.5245 1.1242 2.2522 29300TIP3 H244475 6.752 6.529 11.088 0.0455 -1.1919 -1.8319 29301TIP3 OH244476 8.564 7.241 12.142 0.0323 0.3927 0.4178 29301TIP3 H144477 8.629 7.171 12.144 -1.5170 -1.1595 -1.1608 29301TIP3 H244478 8.553 7.262 12.050 -3.3291 -1.0351 0.3658 29302TIP3 OH244479 0.224 0.642 8.496 0.1720 0.1451 -0.2402 29302TIP3 H144480 0.305 0.601 8.464 1.5185 1.9958 0.6119 29302TIP3 H244481 0.205 0.710 8.433 -0.2546 0.2591 0.0100 29303TIP3 OH244482 9.522 10.259 4.996 0.2348 0.0960 0.6370 29303TIP3 H144483 9.479 10.266 4.910 0.2369 -0.5953 0.5778 29303TIP3 H244484 9.486 10.332 5.046 0.6119 0.8241 -0.1108 29304TIP3 OH244485 6.049 8.339 3.578 0.2883 0.2674 -0.2205 29304TIP3 H144486 6.093 8.414 3.619 0.3420 0.2193 -0.1915 29304TIP3 H244487 5.995 8.379 3.509 0.2304 0.3431 -0.1319 29305TIP3 OH244488 8.740 6.121 0.235 -0.6284 -0.5239 0.1068 29305TIP3 H144489 8.757 6.101 0.144 1.1733 -2.2732 0.7665 29305TIP3 H244490 8.719 6.037 0.276 -1.7929 0.2760 1.2382 29306TIP3 OH244491 9.092 9.851 12.050 0.0486 0.1999 0.7745 29306TIP3 H144492 9.164 9.868 12.111 1.0899 -0.8152 -0.1283 29306TIP3 H244493 9.072 9.936 12.012 0.5101 0.5602 1.3138 29307TIP3 OH244494 9.031 0.838 1.363 -0.2079 0.1024 0.2716 29307TIP3 H144495 8.977 0.759 1.369 0.5617 -0.4311 0.2868 29307TIP3 H244496 9.119 0.809 1.385 0.5884 0.4486 -2.1678 29308TIP3 OH244497 8.149 10.806 11.542 -0.6577 0.4640 -0.0212 29308TIP3 H144498 8.110 10.763 11.619 -2.8310 0.6434 -0.9577 29308TIP3 H244499 8.156 10.898 11.568 2.8940 -0.0751 1.5459 29309TIP3 OH244500 10.825 11.079 0.504 -0.1670 0.3270 -0.0054 29309TIP3 H144501 10.863 11.007 0.453 -1.6379 0.0572 -0.7773 29309TIP3 H244502 10.823 11.153 0.443 0.4596 0.7556 0.4884 29310TIP3 OH244503 2.902 4.562 2.418 0.3521 0.1128 -0.0650 29310TIP3 H144504 2.832 4.590 2.360 0.5705 0.3778 -0.2050 29310TIP3 H244505 2.977 4.548 2.360 0.0524 -1.4760 -0.1002 29311TIP3 OH244506 4.856 3.045 4.235 0.1568 0.2612 0.2249 29311TIP3 H144507 4.922 3.079 4.174 0.5318 -0.3928 0.2616 29311TIP3 H244508 4.817 3.124 4.274 -0.1328 0.6910 -0.9027 29312TIP3 OH244509 11.020 8.839 2.169 0.1722 -0.3750 0.2837 29312TIP3 H144510 10.929 8.868 2.161 0.2402 0.6510 2.4478 29312TIP3 H244511 11.041 8.852 2.261 3.0445 1.0190 -0.4545 29313TIP3 OH244512 6.000 7.353 1.576 -0.3389 0.6783 0.9523 29313TIP3 H144513 5.963 7.281 1.526 -0.1816 1.5029 -0.3857 29313TIP3 H244514 5.926 7.411 1.595 -0.1167 1.2202 0.1877 29314TIP3 OH244515 4.406 5.286 2.647 -0.5758 0.0837 0.4189 29314TIP3 H144516 4.370 5.275 2.735 -0.9620 0.1601 0.2723 29314TIP3 H244517 4.354 5.227 2.592 -0.0007 -0.3531 0.3258 29315TIP3 OH244518 9.592 10.767 0.887 0.0596 -0.3256 0.2438 29315TIP3 H144519 9.514 10.713 0.873 -0.8082 0.5219 1.6696 29315TIP3 H244520 9.644 10.717 0.950 0.7029 -0.8878 -0.7014 29316TIP3 OH244521 6.636 4.897 10.323 -0.1264 0.3689 0.3175 29316TIP3 H144522 6.666 4.918 10.234 0.9073 -0.5989 0.4210 29316TIP3 H244523 6.560 4.841 10.310 -0.8151 1.3336 0.0579 29317TIP3 OH244524 9.395 5.614 13.010 -0.5326 0.4403 -0.0853 29317TIP3 H144525 9.366 5.541 12.956 0.8916 -0.3245 0.1294 29317TIP3 H244526 9.420 5.682 12.948 1.3463 -0.5270 -0.4783 29318TIP3 OH244527 8.535 8.976 1.252 -0.4836 -0.1363 0.0620 29318TIP3 H144528 8.589 8.933 1.319 -1.2551 -2.2599 -0.5869 29318TIP3 H244529 8.580 8.957 1.170 -0.0519 1.6619 -0.1679 29319TIP3 OH244530 10.733 3.614 12.825 -0.2681 0.0434 -0.6611 29319TIP3 H144531 10.701 3.662 12.901 -1.3919 -0.6058 -0.6972 29319TIP3 H244532 10.765 3.531 12.861 -0.7992 -0.2640 -0.8867 29320TIP3 OH244533 5.970 3.821 2.939 0.0032 -0.3711 0.3599 29320TIP3 H144534 6.043 3.760 2.932 1.7155 1.4242 1.4773 29320TIP3 H244535 5.927 3.798 3.021 -0.6186 -1.3235 -0.2152 29321TIP3 OH244536 5.941 6.722 1.275 -0.4456 0.0808 -0.3216 29321TIP3 H144537 5.932 6.709 1.181 0.8404 -1.0280 -0.3133 29321TIP3 H244538 5.902 6.643 1.314 0.3560 -0.1672 0.0053 29322TIP3 OH244539 10.723 5.992 2.503 -0.2803 0.0720 0.3927 29322TIP3 H144540 10.717 5.920 2.440 -0.8808 0.8204 -0.4178 29322TIP3 H244541 10.815 6.018 2.501 0.1609 -1.2788 1.4048 29323TIP3 OH244542 9.436 4.860 4.805 -0.3315 1.1300 0.0973 29323TIP3 H144543 9.350 4.831 4.775 0.1368 -0.6761 0.3864 29323TIP3 H244544 9.421 4.947 4.842 -2.1136 0.6690 0.5392 29324TIP3 OH244545 8.481 8.910 12.856 0.7517 -0.6090 0.0383 29324TIP3 H144546 8.496 8.838 12.917 0.7136 -0.0234 0.7611 29324TIP3 H244547 8.531 8.983 12.893 1.3631 -0.4557 -1.0592 29325TIP3 OH244548 6.995 2.356 2.688 -0.7371 -0.4330 0.2398 29325TIP3 H144549 7.051 2.434 2.691 -0.2455 -0.8008 1.5710 29325TIP3 H244550 7.056 2.283 2.688 -1.1840 -0.8400 1.7357 29326TIP3 OH244551 7.027 3.492 0.087 0.1955 -0.5015 0.1474 29326TIP3 H144552 7.026 3.415 0.145 2.4775 -0.0154 0.9310 29326TIP3 H244553 7.056 3.457 0.003 1.8062 -0.4769 0.6501 29327TIP3 OH244554 8.952 8.898 2.332 0.4821 0.3605 -0.9138 29327TIP3 H144555 9.004 8.936 2.402 0.3750 0.2986 -0.7994 29327TIP3 H244556 8.964 8.803 2.341 0.0775 0.3307 -0.6720 29328TIP3 OH244557 7.337 2.296 3.849 0.0686 -0.1487 -0.4341 29328TIP3 H144558 7.275 2.355 3.804 -0.2912 0.1076 0.3720 29328TIP3 H244559 7.314 2.209 3.817 0.0759 0.0616 -1.0349 29329TIP3 OH244560 11.253 4.266 1.471 -0.1946 0.3257 0.4304 29329TIP3 H144561 11.239 4.186 1.522 -0.2603 -1.8430 -2.6705 29329TIP3 H244562 11.165 4.299 1.452 -0.4571 -1.3531 -1.6940 29330TIP3 OH244563 6.617 5.273 4.749 -0.0526 -0.0755 0.0735 29330TIP3 H144564 6.685 5.330 4.785 0.1432 -0.5116 0.4127 29330TIP3 H244565 6.654 5.240 4.668 0.1868 -0.3862 0.3042 29331TIP3 OH244566 11.077 2.929 4.820 -0.2681 -0.1561 -0.0032 29331TIP3 H144567 11.122 2.856 4.863 -1.3461 -0.6681 0.2814 29331TIP3 H244568 11.083 3.001 4.883 -3.3749 -1.3757 1.9610 29332TIP3 OH244569 5.931 2.633 3.147 0.3586 0.7442 0.4849 29332TIP3 H144570 5.906 2.697 3.080 -2.4547 -1.0942 -0.3735 29332TIP3 H244571 5.906 2.674 3.230 -0.7456 1.0880 0.0046 29333TIP3 OH244572 10.608 7.495 0.490 0.1347 -0.0108 -0.2356 29333TIP3 H144573 10.585 7.423 0.549 0.2902 -0.8065 -1.1275 29333TIP3 H244574 10.576 7.573 0.535 -2.1221 -0.8322 -0.2879 29334TIP3 OH244575 4.758 9.506 0.497 -0.0488 -0.2185 -0.7836 29334TIP3 H144576 4.663 9.518 0.497 -0.2915 -1.8455 -1.1919 29334TIP3 H244577 4.785 9.533 0.409 -0.0072 0.9574 -0.4253 29335TIP3 OH244578 8.444 2.552 1.960 -0.2980 -0.1302 -0.4781 29335TIP3 H144579 8.375 2.489 1.939 0.4302 -0.7213 -1.2074 29335TIP3 H244580 8.451 2.549 2.055 -0.5500 -0.8680 -0.4730 29336TIP3 OH244581 7.780 2.666 2.582 0.2814 0.0212 0.4816 29336TIP3 H144582 7.756 2.694 2.494 1.6834 -0.6881 -0.1377 29336TIP3 H244583 7.701 2.624 2.616 0.0160 -0.5213 -0.7762 29337TIP3 OH244584 8.679 6.893 1.375 -0.2085 -0.3290 0.5364 29337TIP3 H144585 8.763 6.916 1.414 -0.5542 -0.0629 1.1245 29337TIP3 H244586 8.703 6.845 1.296 0.6141 3.3423 -1.7078 29338TIP3 OH244587 3.650 2.628 12.115 0.2436 -0.1639 -0.3627 29338TIP3 H144588 3.671 2.629 12.022 0.6612 1.2300 -0.2730 29338TIP3 H244589 3.629 2.719 12.137 1.7996 -0.1363 1.2532 29339TIP3 OH244590 9.233 6.229 0.751 0.3071 0.3679 -0.0797 29339TIP3 H144591 9.148 6.200 0.784 0.2332 1.4018 0.7208 29339TIP3 H244592 9.218 6.244 0.657 -0.4664 0.7315 0.0856 29340TIP3 OH244593 8.463 11.114 0.226 -0.5604 -0.5749 0.4919 29340TIP3 H144594 8.492 11.167 0.152 -2.0918 -1.0331 -0.4901 29340TIP3 H244595 8.515 11.033 0.219 1.1649 0.3785 1.4978 29341TIP3 OH244596 6.709 1.837 1.109 0.2890 0.1902 0.0958 29341TIP3 H144597 6.710 1.918 1.161 -1.8659 0.0893 0.3683 29341TIP3 H244598 6.620 1.804 1.117 1.5682 -3.3540 1.6515 29342TIP3 OH244599 1.819 0.120 13.088 -0.2691 0.0880 -0.5140 29342TIP3 H144600 1.829 0.131 12.993 0.1790 -2.0345 -0.7501 29342TIP3 H244601 1.727 0.097 13.100 -0.2138 -0.1194 -0.4867 29343TIP3 OH244602 6.535 2.035 4.959 0.2791 0.1300 -0.5557 29343TIP3 H144603 6.498 1.951 4.986 0.1866 -0.0789 -1.3069 29343TIP3 H244604 6.466 2.099 4.978 -0.2076 -0.1650 -1.3234 29344TIP3 OH244605 5.120 7.190 0.128 0.1038 -0.7043 -0.0560 29344TIP3 H144606 5.078 7.150 0.205 -2.1910 0.7143 -0.4693 29344TIP3 H244607 5.048 7.231 0.081 1.7791 0.3301 -1.8396 29345TIP3 OH244608 2.269 0.024 2.962 -0.1720 -0.6571 -0.4972 29345TIP3 H144609 2.352 0.033 3.009 0.6154 0.2384 -1.9673 29345TIP3 H244610 2.272 0.093 2.895 -1.9125 -0.9013 -0.8727 29346TIP3 OH244611 7.823 5.423 10.946 -0.0985 -0.1257 -0.3849 29346TIP3 H144612 7.799 5.512 10.971 -1.6921 -0.4912 -0.5105 29346TIP3 H244613 7.769 5.367 11.001 -0.6606 -0.9800 -1.7489 29347TIP3 OH244614 9.791 6.515 3.529 -0.0445 0.3119 0.0266 29347TIP3 H144615 9.759 6.446 3.588 -0.3126 -0.0717 -0.5513 29347TIP3 H244616 9.712 6.552 3.491 0.0668 1.3839 0.8067 29348TIP3 OH244617 8.507 5.374 4.114 -0.2740 0.5718 -0.7055 29348TIP3 H144618 8.527 5.362 4.207 0.0936 -0.0900 -0.8613 29348TIP3 H244619 8.550 5.456 4.090 -0.1014 0.5804 -0.3639 29349TIP3 OH244620 2.749 6.673 11.571 0.1186 -0.2465 -0.2901 29349TIP3 H144621 2.775 6.581 11.566 0.0396 -0.4542 2.0247 29349TIP3 H244622 2.689 6.684 11.497 -0.1693 -2.1528 -0.4130 29350TIP3 OH244623 1.197 3.111 4.304 0.1922 0.3507 -0.2711 29350TIP3 H144624 1.237 3.126 4.390 -1.3906 -0.2056 0.6088 29350TIP3 H244625 1.225 3.022 4.280 -1.8721 -0.7743 1.1939 29351TIP3 OH244626 0.479 3.181 4.471 -0.0323 -0.4177 0.1080 29351TIP3 H144627 0.510 3.235 4.543 1.1229 -0.8188 -0.0745 29351TIP3 H244628 0.445 3.244 4.407 0.6023 0.0519 0.2215 29352TIP3 OH244629 8.171 8.214 4.369 0.1456 0.2589 0.3990 29352TIP3 H144630 8.149 8.307 4.366 0.3139 0.2758 -0.4799 29352TIP3 H244631 8.235 8.202 4.299 -3.5386 -1.4796 -3.0618 29353TIP3 OH244632 2.536 6.839 0.684 0.1182 0.0508 0.0465 29353TIP3 H144633 2.539 6.818 0.777 0.4694 -0.8485 -0.1552 29353TIP3 H244634 2.524 6.755 0.640 -0.2738 0.4848 -0.7125 29354TIP3 OH244635 6.074 1.002 2.301 -0.0728 -0.2945 -0.0751 29354TIP3 H144636 6.115 0.979 2.384 1.3029 1.3927 -0.2486 29354TIP3 H244637 6.013 0.929 2.284 0.9681 -1.5909 1.4573 29355TIP3 OH244638 7.722 5.323 2.150 -0.1829 0.1986 -0.2859 29355TIP3 H144639 7.710 5.406 2.197 1.4583 0.2340 0.1000 29355TIP3 H244640 7.633 5.288 2.143 -0.6940 1.0746 1.2159 29356TIP3 OH244641 9.285 10.185 3.338 0.2942 0.4582 0.0110 29356TIP3 H144642 9.220 10.215 3.402 0.7498 -1.2527 1.3526 29356TIP3 H244643 9.233 10.160 3.261 -0.3738 1.3629 0.1437 29357TIP3 OH244644 9.169 9.965 13.179 -0.1360 0.2213 -0.1388 29357TIP3 H144645 9.235 10.032 13.200 0.5729 -0.8227 1.1261 29357TIP3 H244646 9.209 9.914 13.108 -0.9030 1.3938 -1.4891 29358TIP3 OH244647 11.195 6.308 3.298 -0.2264 0.2551 -0.1525 29358TIP3 H144648 11.117 6.264 3.333 -0.7746 0.2466 -1.3273 29358TIP3 H244649 11.205 6.272 3.210 2.7065 -1.7656 0.8506 29359TIP3 OH244650 11.359 8.470 4.321 0.2427 -0.1354 -0.2452 29359TIP3 H144651 11.376 8.546 4.377 -0.3028 0.1861 -0.5114 29359TIP3 H244652 11.446 8.432 4.305 0.3470 -0.7217 1.4917 29360TIP3 OH244653 9.538 4.528 2.444 0.1725 0.0440 -0.3914 29360TIP3 H144654 9.521 4.465 2.514 -0.8806 0.3625 -0.3414 29360TIP3 H244655 9.464 4.518 2.384 1.3087 -0.5924 -1.7504 29361TIP3 OH244656 6.634 10.952 1.572 0.0248 -0.1178 -0.5957 29361TIP3 H144657 6.688 11.014 1.620 1.2250 -0.8578 -0.9455 29361TIP3 H244658 6.588 10.902 1.640 -1.1965 1.3205 -0.3189 29362TIP3 OH244659 8.846 9.083 9.855 0.3129 -0.6762 -0.4654 29362TIP3 H144660 8.755 9.052 9.860 -0.8252 2.1759 -1.5854 29362TIP3 H244661 8.890 9.018 9.801 -2.0257 -0.3024 -3.0296 29363TIP3 OH244662 5.252 8.504 12.421 0.0799 0.0993 -0.1429 29363TIP3 H144663 5.207 8.565 12.479 0.3268 0.2822 -0.1396 29363TIP3 H244664 5.235 8.538 12.333 -1.4154 -0.9358 -0.2707 29364TIP3 OH244665 5.187 8.624 12.824 0.3606 0.3425 -0.1554 29364TIP3 H144666 5.123 8.570 12.871 0.5364 0.9380 0.8165 29364TIP3 H244667 5.271 8.581 12.841 0.4526 0.6849 0.2973 29365TIP3 OH244668 6.326 3.739 4.305 -0.1967 -0.2201 -0.3070 29365TIP3 H144669 6.291 3.785 4.229 -0.3685 -0.9194 -0.6609 29365TIP3 H244670 6.406 3.786 4.327 0.4164 -0.6309 -1.5720 29366TIP3 OH244671 2.190 11.468 13.079 -0.0597 -0.4394 0.6500 29366TIP3 H144672 2.112 11.502 13.036 0.2491 1.7328 1.6547 29366TIP3 H244673 2.263 11.504 13.029 0.2831 1.1313 2.1745 29367TIP3 OH244674 3.710 6.211 9.995 0.0078 -0.2460 0.5016 29367TIP3 H144675 3.623 6.171 9.994 -0.0454 -0.2330 -2.0862 29367TIP3 H244676 3.693 6.303 10.012 -0.4923 -0.2470 0.0415 29368TIP3 OH244677 6.771 6.578 3.418 -0.5708 -0.8113 -0.4702 29368TIP3 H144678 6.688 6.625 3.410 0.2336 0.3248 -2.9480 29368TIP3 H244679 6.795 6.589 3.510 -0.7447 3.1759 -0.7372 29369TIP3 OH244680 9.339 1.743 3.831 0.1506 -0.0308 0.0155 29369TIP3 H144681 9.266 1.692 3.799 0.3537 1.0507 -2.4010 29369TIP3 H244682 9.412 1.682 3.835 -0.3301 -0.5958 0.2006 29370TIP3 OH244683 2.762 9.972 12.409 -0.5556 -0.2319 0.1386 29370TIP3 H144684 2.843 9.922 12.399 0.1592 1.1238 -1.3573 29370TIP3 H244685 2.782 10.036 12.477 -0.8740 -0.7966 0.7782 29371TIP3 OH244686 9.524 11.541 4.684 -0.3872 0.7676 -0.2035 29371TIP3 H144687 9.566 11.615 4.640 -1.3917 1.1019 -0.6279 29371TIP3 H244688 9.569 11.534 4.768 0.0858 1.5061 -0.3894 29372TIP3 OH244689 2.250 9.202 10.962 0.3367 -0.0726 0.0940 29372TIP3 H144690 2.322 9.232 11.017 -0.5063 0.8514 0.7137 29372TIP3 H244691 2.182 9.176 11.024 -0.4844 0.6279 -0.4964 29373TIP3 OH244692 5.594 3.479 10.684 0.6160 0.2713 0.7233 29373TIP3 H144693 5.666 3.474 10.621 1.5703 0.0169 1.8051 29373TIP3 H244694 5.516 3.491 10.630 1.4092 0.1084 -0.4995 29374TIP3 OH244695 8.012 7.026 12.555 -0.2100 0.1907 -0.3223 29374TIP3 H144696 8.031 7.036 12.462 -0.9369 1.5077 -0.3606 29374TIP3 H244697 7.969 7.108 12.579 -0.8121 -0.4770 0.9736 29375TIP3 OH244698 9.100 0.160 2.191 0.4384 -0.5253 -0.3498 29375TIP3 H144699 9.066 0.219 2.123 2.6252 0.3941 -0.7296 29375TIP3 H244700 9.035 0.165 2.261 -0.3834 0.8660 -1.1480 29376TIP3 OH244701 3.406 2.086 9.700 -0.3433 0.3845 -0.3456 29376TIP3 H144702 3.324 2.061 9.743 0.0211 0.5243 0.4508 29376TIP3 H244703 3.472 2.031 9.741 -0.0274 0.3112 -0.9484 29377TIP3 OH244704 2.593 9.079 0.476 0.1350 0.8643 0.0127 29377TIP3 H144705 2.506 9.115 0.490 -0.1736 0.1403 -0.0306 29377TIP3 H244706 2.648 9.127 0.539 -0.4368 0.7502 0.6149 29378TIP3 OH244707 4.212 5.139 13.417 -0.2061 -0.1793 -0.0180 29378TIP3 H144708 4.301 5.161 13.441 -0.3683 0.1467 0.2884 29378TIP3 H244709 4.174 5.100 13.496 -0.0701 -1.1174 -0.4064 29379TIP3 OH244710 6.656 0.330 12.889 0.6385 0.1667 1.0428 29379TIP3 H144711 6.652 0.268 12.962 1.2963 -0.7501 0.3409 29379TIP3 H244712 6.749 0.330 12.864 0.2605 -0.3906 -0.4754 29380TIP3 OH244713 4.224 1.146 12.024 0.7886 -0.2223 -0.0406 29380TIP3 H144714 4.259 1.071 11.977 -0.8768 -0.3128 -1.2146 29380TIP3 H244715 4.197 1.208 11.956 1.5814 1.2152 0.8798 29381TIP3 OH244716 4.514 1.409 0.701 -0.9216 -0.3701 0.4153 29381TIP3 H144717 4.430 1.389 0.743 -1.6490 -0.0579 -0.8503 29381TIP3 H244718 4.493 1.475 0.635 0.2817 -0.5134 -0.1318 29382TIP3 OH244719 11.244 10.090 13.391 0.1743 0.1334 0.4354 29382TIP3 H144720 11.226 10.027 13.460 -3.0091 0.3455 -0.0413 29382TIP3 H244721 11.281 10.039 13.319 -2.8976 -1.4141 -0.1689 29383TIP3 OH244722 0.680 5.192 4.152 -0.4143 -0.2346 -0.3075 29383TIP3 H144723 0.644 5.130 4.089 0.1575 0.8127 -1.7009 29383TIP3 H244724 0.761 5.151 4.182 0.7295 0.4306 -2.3216 29384TIP3 OH244725 1.812 2.345 10.653 0.1368 0.2894 -1.1268 29384TIP3 H144726 1.870 2.348 10.729 0.2502 1.1771 -1.2402 29384TIP3 H244727 1.734 2.300 10.685 0.6454 -0.3984 -0.8132 29385TIP3 OH244728 3.516 2.970 9.937 0.6698 -0.1947 0.3540 29385TIP3 H144729 3.528 3.032 10.008 3.1673 0.7773 -0.8000 29385TIP3 H244730 3.457 3.014 9.875 1.5318 0.5950 0.0709 29386TIP3 OH244731 7.562 0.659 2.718 -0.7668 0.1494 -0.1427 29386TIP3 H144732 7.595 0.747 2.702 -0.8222 0.4930 1.4276 29386TIP3 H244733 7.592 0.608 2.643 -0.1142 1.3451 -0.7259 29387TIP3 OH244734 3.503 5.214 1.753 0.4805 -0.2686 -0.1939 29387TIP3 H144735 3.415 5.176 1.757 0.1062 0.4212 -1.2353 29387TIP3 H244736 3.513 5.241 1.662 1.8226 -0.4292 -0.1092 29388TIP3 OH244737 9.471 0.039 3.261 -0.5235 -0.5030 -0.5559 29388TIP3 H144738 9.522 -0.037 3.288 -0.9815 -1.6127 -2.5917 29388TIP3 H244739 9.383 0.004 3.244 -0.7869 0.5000 -1.3673 29389TIP3 OH244740 8.072 7.513 1.939 0.1405 0.1561 0.4644 29389TIP3 H144741 8.127 7.476 1.871 -0.0855 -0.4830 0.6236 29389TIP3 H244742 8.129 7.519 2.016 0.2206 0.2956 0.3948 29390TIP3 OH244743 1.195 9.387 9.936 0.2006 -0.3931 -0.3852 29390TIP3 H144744 1.153 9.384 10.022 -0.8424 0.1311 -0.8614 29390TIP3 H244745 1.241 9.471 9.936 -2.1276 0.9817 -1.3495 29391TIP3 OH244746 10.161 6.226 2.676 -0.0842 0.0849 0.3646 29391TIP3 H144747 10.153 6.200 2.767 -1.3576 -0.2863 0.1717 29391TIP3 H244748 10.145 6.145 2.626 -1.1393 0.6075 -0.1920 29392TIP3 OH244749 1.127 1.699 4.006 0.5685 -0.1287 -0.1294 29392TIP3 H144750 1.037 1.681 4.034 1.5913 -1.7232 2.4849 29392TIP3 H244751 1.148 1.627 3.946 0.1771 0.1910 -0.6642 29393TIP3 OH244752 8.003 2.064 3.600 -0.5388 -0.4912 -0.1533 29393TIP3 H144753 7.944 2.037 3.530 -0.1520 -0.5575 -0.4547 29393TIP3 H244754 7.977 2.154 3.620 -0.7838 -0.5422 -0.2400 29394TIP3 OH244755 0.495 1.959 13.014 -0.2954 0.5464 0.0909 29394TIP3 H144756 0.411 1.914 13.019 -0.5305 0.9311 -0.3703 29394TIP3 H244757 0.508 1.996 13.101 -0.1432 -0.3171 0.4553 29395TIP3 OH244758 10.394 9.677 11.723 -0.1496 0.2339 0.2091 29395TIP3 H144759 10.395 9.754 11.780 -1.4220 -0.2272 0.9012 29395TIP3 H244760 10.301 9.664 11.704 0.2054 0.0214 -1.5118 29396TIP3 OH244761 2.959 10.661 3.702 0.6109 0.1924 0.3150 29396TIP3 H144762 2.978 10.632 3.792 0.3792 -0.0135 0.2989 29396TIP3 H244763 2.985 10.753 3.701 -0.1648 0.4259 0.8348 29397TIP3 OH244764 2.240 7.410 13.285 0.1068 0.1485 -0.4686 29397TIP3 H144765 2.257 7.486 13.229 -0.7240 0.2069 -0.6610 29397TIP3 H244766 2.233 7.446 13.373 -1.0271 0.4099 -0.6560 29398TIP3 OH244767 10.825 0.889 0.494 -0.2732 -0.1245 0.2760 29398TIP3 H144768 10.847 0.802 0.460 -2.4726 0.1515 -2.1921 29398TIP3 H244769 10.747 0.874 0.548 0.7502 0.0626 1.8994 29399TIP3 OH244770 3.125 7.209 12.237 0.1688 0.2156 0.5297 29399TIP3 H144771 3.045 7.156 12.232 -0.0778 0.6012 0.2789 29399TIP3 H244772 3.186 7.165 12.178 -1.2376 2.1974 -2.6686 29400TIP3 OH244773 3.086 7.518 2.010 -0.8395 0.3398 0.1461 29400TIP3 H144774 3.082 7.613 2.000 0.6352 0.4418 0.2195 29400TIP3 H244775 3.053 7.501 2.098 -1.2365 0.7633 0.0821 29401TIP3 OH244776 11.463 3.831 12.381 0.6409 -0.1580 0.1477 29401TIP3 H144777 11.384 3.863 12.337 1.1272 3.1661 1.4200 29401TIP3 H244778 11.528 3.823 12.312 -0.1373 -0.5679 -0.5522 29402TIP3 OH244779 10.517 3.978 0.418 0.8376 -0.4221 -0.0428 29402TIP3 H144780 10.490 3.890 0.445 0.3771 -0.5254 -0.8043 29402TIP3 H244781 10.595 3.964 0.364 1.5123 -0.2503 0.8692 29403TIP3 OH244782 1.196 5.572 0.397 0.0261 -0.0523 -0.4761 29403TIP3 H144783 1.148 5.610 0.470 0.8698 -1.0151 0.6226 29403TIP3 H244784 1.201 5.643 0.333 -0.7860 0.8030 0.3638 29404TIP3 OH244785 11.546 7.027 0.878 -0.0973 0.1665 0.0040 29404TIP3 H144786 11.596 6.949 0.899 -1.9345 -2.3331 -3.6411 29404TIP3 H244787 11.479 7.032 0.946 -0.0295 -1.5747 0.2401 29405TIP3 OH244788 7.653 5.984 13.612 0.0040 -0.2360 0.4357 29405TIP3 H144789 7.586 5.922 13.580 -0.1045 0.1941 -0.2020 29405TIP3 H244790 7.642 6.061 13.556 0.2792 0.2828 1.0792 29406TIP3 OH244791 4.609 10.949 13.267 0.0318 0.1693 0.0748 29406TIP3 H144792 4.576 11.031 13.306 1.0511 0.0986 1.1210 29406TIP3 H244793 4.576 10.952 13.176 -0.7878 1.2520 0.3731 29407TIP3 OH244794 4.748 3.117 13.246 0.1890 0.2334 -0.0999 29407TIP3 H144795 4.841 3.114 13.270 0.1166 -0.0976 0.1648 29407TIP3 H244796 4.730 3.209 13.230 0.3102 0.4516 0.9055 29408TIP3 OH244797 0.025 3.201 2.663 0.4473 -0.1555 0.0175 29408TIP3 H144798 -0.013 3.188 2.576 -1.3773 0.9597 0.5810 29408TIP3 H244799 0.032 3.113 2.700 -1.1186 -0.4742 -0.3569 29409TIP3 OH244800 10.421 5.341 4.728 -0.0109 -0.3534 0.2089 29409TIP3 H144801 10.396 5.389 4.807 -0.7025 -0.5805 0.1369 29409TIP3 H244802 10.356 5.272 4.721 0.1251 -0.4162 -0.4878 29410TIP3 OH244803 1.546 1.661 2.728 0.4857 0.7195 0.9061 29410TIP3 H144804 1.615 1.721 2.757 -0.1207 0.5128 2.9140 29410TIP3 H244805 1.588 1.574 2.731 1.3824 0.9446 -2.0572 29411TIP3 OH244806 2.981 7.171 4.435 -0.1005 -0.1625 -0.1447 29411TIP3 H144807 2.998 7.164 4.529 1.6193 0.1407 -0.3909 29411TIP3 H244808 3.034 7.246 4.407 0.0680 -0.7556 -1.4897 29412TIP3 OH244809 10.166 7.949 13.526 -0.5805 -0.1556 -0.9930 29412TIP3 H144810 10.256 7.980 13.530 -0.8779 1.1852 -3.0089 29412TIP3 H244811 10.161 7.880 13.592 1.2023 1.4799 1.0081 29413TIP3 OH244812 7.824 1.155 4.557 0.3041 -0.3043 -0.0187 29413TIP3 H144813 7.840 1.091 4.626 -0.7972 -0.0564 0.4980 29413TIP3 H244814 7.759 1.113 4.500 0.6399 -0.2044 -0.4799 29414TIP3 OH244815 0.350 4.894 4.150 0.0435 -0.1464 -0.4309 29414TIP3 H144816 0.329 4.815 4.100 -1.8757 0.0188 0.0399 29414TIP3 H244817 0.278 4.954 4.131 -0.4750 0.1277 2.0480 29415TIP3 OH244818 7.025 7.059 11.292 0.1301 0.1542 -0.1463 29415TIP3 H144819 7.079 6.980 11.295 0.6004 0.4923 0.8342 29415TIP3 H244820 7.085 7.130 11.315 -0.6113 0.6068 0.4470 29416TIP3 OH244821 8.095 6.634 13.345 -0.5135 0.4548 0.5166 29416TIP3 H144822 8.074 6.686 13.423 1.3028 1.5810 0.3331 29416TIP3 H244823 8.169 6.580 13.371 -0.7732 -0.1817 -0.0399 29417TIP3 OH244824 11.358 6.490 11.885 -0.1971 0.3052 -0.0856 29417TIP3 H144825 11.439 6.530 11.916 -0.3787 -0.1211 0.9861 29417TIP3 H244826 11.365 6.398 11.911 -1.6473 0.5588 1.4257 29418TIP3 OH244827 7.259 4.914 2.840 -0.3104 -0.0430 -0.1868 29418TIP3 H144828 7.227 5.004 2.847 -0.5415 -0.1406 0.0129 29418TIP3 H244829 7.253 4.879 2.929 -0.0126 -0.1855 -0.2230 29419TIP3 OH244830 1.465 6.661 12.910 -0.1954 0.2339 0.6093 29419TIP3 H144831 1.375 6.661 12.944 -0.1970 -0.7593 0.6204 29419TIP3 H244832 1.507 6.586 12.951 0.4081 0.2220 -0.0043 29420TIP3 OH244833 3.025 1.789 4.434 -0.0824 -0.6109 0.2099 29420TIP3 H144834 2.981 1.719 4.481 1.4370 0.1259 2.9268 29420TIP3 H244835 3.117 1.780 4.458 0.8065 -0.0633 -2.5899 29421TIP3 OH244836 10.175 3.270 4.215 -0.8233 -1.5208 -0.1984 29421TIP3 H144837 10.167 3.274 4.120 -0.2142 2.0959 -0.2581 29421TIP3 H244838 10.114 3.338 4.246 -1.2013 -2.7832 2.0534 29422TIP3 OH244839 9.664 1.758 11.466 -0.3869 0.4046 1.0401 29422TIP3 H144840 9.728 1.785 11.399 -1.7144 -0.6275 -0.7152 29422TIP3 H244841 9.706 1.684 11.510 0.0864 0.4442 0.6710 29423TIP3 OH244842 11.108 5.413 10.303 -0.0328 -0.3268 0.4823 29423TIP3 H144843 11.126 5.323 10.278 -0.6081 -0.6458 1.1760 29423TIP3 H244844 11.126 5.417 10.397 0.8455 0.5176 0.3019 29424TIP3 OH244845 7.171 7.846 2.021 0.4071 -0.2660 -0.2310 29424TIP3 H144846 7.092 7.811 1.981 -0.3969 -1.1472 1.9789 29424TIP3 H244847 7.142 7.925 2.066 0.2357 -1.7230 2.3857 29425TIP3 OH244848 3.445 3.497 3.823 -0.4164 0.2074 0.3212 29425TIP3 H144849 3.523 3.453 3.855 -0.3967 0.9486 1.3152 29425TIP3 H244850 3.377 3.475 3.887 -0.8976 0.0053 -0.2484 29426TIP3 OH244851 8.861 5.713 1.025 -0.4075 -0.1901 -0.6084 29426TIP3 H144852 8.797 5.659 0.977 0.5962 -0.6402 -1.4748 29426TIP3 H244853 8.921 5.745 0.958 0.1230 0.4596 0.1534 29427TIP3 OH244854 6.783 6.575 4.104 -0.0989 0.2578 -0.1156 29427TIP3 H144855 6.792 6.647 4.165 -0.9379 0.4167 -0.1589 29427TIP3 H244856 6.722 6.608 4.037 -1.1035 -0.7368 0.2783 29428TIP3 OH244857 10.937 3.210 13.042 -0.1412 -0.2349 0.1438 29428TIP3 H144858 10.941 3.271 12.969 0.6163 -2.5272 -1.8509 29428TIP3 H244859 11.000 3.244 13.105 0.4206 0.9031 -0.9904 29429TIP3 OH244860 1.457 0.535 11.106 0.0473 -0.2772 -0.1280 29429TIP3 H144861 1.489 0.621 11.078 2.1205 -1.8425 -3.1869 29429TIP3 H244862 1.536 0.482 11.113 -1.2911 -2.3126 0.2579 29430TIP3 OH244863 5.107 6.679 4.030 0.3093 -0.1619 -0.6845 29430TIP3 H144864 5.108 6.706 4.122 0.4565 -1.5918 -0.2407 29430TIP3 H244865 5.124 6.585 4.033 -2.4777 -0.8034 -1.9622 29431TIP3 OH244866 10.645 8.257 12.073 0.3944 0.7263 0.2963 29431TIP3 H144867 10.626 8.316 12.146 1.6006 -0.1310 1.3518 29431TIP3 H244868 10.577 8.190 12.079 -1.7976 2.5962 -1.7118 29432TIP3 OH244869 4.825 8.405 9.084 0.2864 -0.7877 -0.0388 29432TIP3 H144870 4.870 8.490 9.082 0.5529 -0.9200 0.1930 29432TIP3 H244871 4.782 8.404 9.170 -2.8696 0.7025 -1.4551 29433TIP3 OH244872 4.587 6.271 4.264 -0.2386 0.4071 0.1317 29433TIP3 H144873 4.659 6.300 4.208 -0.4624 -0.0504 -0.4066 29433TIP3 H244874 4.518 6.246 4.203 -0.7126 0.4738 0.6332 29434TIP3 OH244875 9.278 4.079 13.419 0.2073 -1.0627 0.4251 29434TIP3 H144876 9.340 4.152 13.412 -0.4297 -0.6102 -1.0396 29434TIP3 H244877 9.299 4.038 13.502 -0.0893 1.4144 1.8348 29435TIP3 OH244878 9.148 11.299 8.502 0.1087 0.2367 -0.4727 29435TIP3 H144879 9.161 11.387 8.466 -0.6587 0.8147 0.6215 29435TIP3 H244880 9.196 11.242 8.442 0.5808 1.3885 -1.2338 29436TIP3 OH244881 9.462 1.851 3.486 1.1725 0.1265 -0.1031 29436TIP3 H144882 9.369 1.835 3.472 0.8308 1.5079 0.4743 29436TIP3 H244883 9.492 1.892 3.405 1.0553 0.5842 0.0846 29437TIP3 OH244884 11.083 9.248 0.587 -0.5622 -0.5239 0.0487 29437TIP3 H144885 11.035 9.172 0.620 -3.2304 0.6762 -0.8195 29437TIP3 H244886 11.132 9.280 0.663 -2.8653 -0.5577 1.6479 29438TIP3 OH244887 4.924 2.773 3.006 0.3477 0.0113 0.1034 29438TIP3 H144888 4.941 2.705 3.071 -0.9072 0.5965 1.0687 29438TIP3 H244889 4.941 2.855 3.052 0.0611 0.4127 -0.4967 29439TIP3 OH244890 1.425 11.111 12.913 0.2161 -0.3843 -0.2170 29439TIP3 H144891 1.347 11.108 12.858 1.4962 -2.5941 -2.0633 29439TIP3 H244892 1.413 11.040 12.976 1.3470 -1.7003 -1.4507 29440TIP3 OH244893 2.789 4.431 2.119 0.1168 -0.4671 0.2449 29440TIP3 H144894 2.700 4.437 2.084 0.3198 2.8297 -0.0077 29440TIP3 H244895 2.779 4.383 2.201 -2.3970 1.8553 1.4510 29441TIP3 OH244896 8.607 5.048 4.219 -0.2348 -0.2991 -0.1129 29441TIP3 H144897 8.617 4.963 4.262 -0.1719 0.5035 1.5183 29441TIP3 H244898 8.538 5.092 4.268 0.7775 1.1751 0.0520 29442TIP3 OH244899 10.801 6.623 13.024 0.1146 0.1982 0.7248 29442TIP3 H144900 10.797 6.625 12.929 -1.5821 1.2012 0.7629 29442TIP3 H244901 10.826 6.712 13.049 0.7743 -0.1195 1.2083 29443TIP3 OH244902 3.641 8.361 2.731 0.2896 0.0882 -0.9466 29443TIP3 H144903 3.695 8.298 2.683 0.5920 0.9634 -1.7853 29443TIP3 H244904 3.704 8.425 2.765 -0.0232 -0.0120 -0.1596 29444TIP3 OH244905 5.388 6.029 10.202 0.0461 0.0860 -0.0459 29444TIP3 H144906 5.360 6.108 10.249 0.0117 0.5662 -0.8527 29444TIP3 H244907 5.442 5.982 10.265 -1.3860 -0.1406 1.0518 29445TIP3 OH244908 1.568 1.696 11.444 -0.2089 -0.0418 -0.6871 29445TIP3 H144909 1.586 1.774 11.497 1.5353 -1.5195 1.0491 29445TIP3 H244910 1.572 1.727 11.354 -1.5169 2.2387 -0.0513 29446TIP3 OH244911 4.448 5.104 3.622 -0.5890 0.4077 0.2974 29446TIP3 H144912 4.483 5.154 3.696 0.5652 -0.8496 0.6331 29446TIP3 H244913 4.523 5.056 3.588 -1.7228 -1.4105 0.2356 29447TIP3 OH244914 10.029 0.116 11.841 0.1143 0.1203 -0.4342 29447TIP3 H144915 10.016 0.198 11.888 -0.6315 -0.0019 -0.4088 29447TIP3 H244916 10.124 0.101 11.844 0.0991 0.2135 0.8502 29448TIP3 OH244917 3.980 4.579 13.082 -0.0757 -0.4613 -0.1107 29448TIP3 H144918 3.983 4.552 13.174 -2.6838 0.0065 0.1961 29448TIP3 H244919 3.924 4.657 13.082 -1.7185 -1.5249 -2.2769 29449TIP3 OH244920 8.999 0.536 1.319 0.1589 0.2043 -0.1931 29449TIP3 H144921 9.026 0.464 1.376 0.8545 -1.2943 -2.3381 29449TIP3 H244922 8.972 0.494 1.238 -0.3647 2.3226 -1.1771 29450TIP3 OH244923 1.528 2.451 4.652 -0.4861 -0.5350 0.1395 29450TIP3 H144924 1.549 2.470 4.744 1.6349 -1.0807 -0.1810 29450TIP3 H244925 1.556 2.529 4.604 -2.0972 -0.0168 -0.0498 29451TIP3 OH244926 9.129 3.714 2.557 0.2387 0.6574 0.2025 29451TIP3 H144927 9.201 3.678 2.506 0.6149 2.7147 -0.8386 29451TIP3 H244928 9.170 3.746 2.638 0.2755 0.7237 0.1575 29452TIP3 OH244929 10.445 2.195 8.365 0.2994 -0.2539 0.2863 29452TIP3 H144930 10.478 2.277 8.403 0.7820 -0.3327 0.0519 29452TIP3 H244931 10.386 2.223 8.295 0.5239 -0.1014 0.1555 29453TIP3 OH244932 6.195 3.860 10.352 -0.2479 0.1542 0.2324 29453TIP3 H144933 6.140 3.926 10.395 0.1600 1.0555 -0.5931 29453TIP3 H244934 6.146 3.835 10.273 -0.3286 -0.4265 0.4611 29454TIP3 OH244935 0.302 4.728 12.643 -0.3284 0.8751 -0.3803 29454TIP3 H144936 0.256 4.786 12.703 0.4633 1.9556 -0.7627 29454TIP3 H244937 0.354 4.671 12.699 -2.1303 -0.4211 0.0595 29455TIP3 OH244938 9.282 9.340 4.782 0.1375 -0.0883 -0.1917 29455TIP3 H144939 9.237 9.275 4.836 -0.7667 -1.4739 -2.4556 29455TIP3 H244940 9.374 9.315 4.784 0.2265 0.2606 1.1310 29456TIP3 OH244941 10.944 1.077 1.425 0.6367 0.5260 -0.1021 29456TIP3 H144942 10.920 0.992 1.461 2.5711 0.7357 1.9544 29456TIP3 H244943 10.871 1.101 1.368 -1.2752 -1.2152 1.4482 29457TIP3 OH244944 4.110 11.405 11.785 -0.2290 0.2523 0.0509 29457TIP3 H144945 4.017 11.402 11.767 -0.5548 1.5025 1.2960 29457TIP3 H244946 4.136 11.313 11.796 -1.3884 -0.0831 0.0624 29458TIP3 OH244947 0.072 5.841 9.539 0.0314 0.1226 0.2681 29458TIP3 H144948 0.024 5.798 9.609 0.0651 1.0964 0.9077 29458TIP3 H244949 0.030 5.810 9.459 -3.3281 2.6610 0.8191 29459TIP3 OH244950 6.732 5.318 3.460 -0.0153 -0.3519 0.5809 29459TIP3 H144951 6.696 5.375 3.392 -0.9780 -0.4186 1.0311 29459TIP3 H244952 6.782 5.377 3.517 -1.0160 0.0617 1.0517 29460TIP3 OH244953 6.840 11.204 1.590 0.7987 0.0158 0.3409 29460TIP3 H144954 6.808 11.280 1.638 2.8618 0.5789 0.9496 29460TIP3 H244955 6.823 11.224 1.498 -1.8432 -0.4097 0.6537 29461TIP3 OH244956 0.764 0.182 3.404 0.5023 0.0780 0.2848 29461TIP3 H144957 0.770 0.275 3.384 0.1542 0.3723 1.4718 29461TIP3 H244958 0.854 0.150 3.399 0.8719 0.8638 1.5999 29462TIP3 OH244959 0.390 6.148 1.532 0.1577 0.2327 -0.0810 29462TIP3 H144960 0.480 6.118 1.535 0.1716 0.1771 -0.7401 29462TIP3 H244961 0.338 6.074 1.564 0.3656 0.3789 0.5967 29463TIP3 OH244962 1.776 2.702 11.943 -0.6476 0.5634 -0.4077 29463TIP3 H144963 1.699 2.678 11.891 0.6819 -0.1849 -2.1469 29463TIP3 H244964 1.840 2.730 11.878 1.0817 -0.3288 0.8626 29464TIP3 OH244965 9.455 9.242 4.067 -0.0232 -0.2217 -0.0569 29464TIP3 H144966 9.455 9.303 4.141 0.7707 -0.8069 0.4423 29464TIP3 H244967 9.547 9.226 4.049 -0.2166 -1.2019 -0.2409 29465TIP3 OH244968 10.432 6.436 1.696 0.3871 0.6284 0.2375 29465TIP3 H144969 10.378 6.400 1.626 0.8624 1.3785 -0.5508 29465TIP3 H244970 10.458 6.361 1.748 1.4051 -0.2063 -1.3851 29466TIP3 OH244971 0.526 2.224 12.065 -0.2903 -0.1983 -0.1410 29466TIP3 H144972 0.553 2.300 12.014 -0.1484 0.7670 1.3179 29466TIP3 H244973 0.550 2.246 12.155 -2.7252 -0.7972 0.7252 29467TIP3 OH244974 1.512 5.839 3.167 0.0919 -0.2352 -0.5114 29467TIP3 H144975 1.498 5.876 3.255 -2.1746 -1.8614 -0.0854 29467TIP3 H244976 1.570 5.901 3.124 -0.6829 1.9071 1.3276 29468TIP3 OH244977 3.384 2.863 5.063 -0.1897 0.0946 0.7202 29468TIP3 H144978 3.475 2.833 5.058 -0.7229 -1.8314 1.5896 29468TIP3 H244979 3.338 2.811 4.997 -0.7490 0.7830 0.5508 29469TIP3 OH244980 8.059 4.872 8.685 -0.2298 -0.1515 -0.2261 29469TIP3 H144981 7.966 4.870 8.666 -0.4654 -0.3808 0.8812 29469TIP3 H244982 8.102 4.863 8.600 -1.1981 -3.3831 -0.4816 29470TIP3 OH244983 4.502 3.334 4.574 -0.3159 0.2901 0.0161 29470TIP3 H144984 4.485 3.383 4.655 -0.9213 3.4209 -1.8300 29470TIP3 H244985 4.597 3.328 4.570 -0.2145 1.3926 0.2943 29471TIP3 OH244986 10.326 4.532 11.312 0.3677 0.0975 -0.1960 29471TIP3 H144987 10.299 4.618 11.279 -0.4252 2.0564 4.7011 29471TIP3 H244988 10.419 4.527 11.289 0.1292 1.5817 -1.7376 29472TIP3 OH244989 11.229 1.019 12.792 -0.5263 -0.2789 -0.4065 29472TIP3 H144990 11.232 1.042 12.699 -0.9962 2.0320 0.0988 29472TIP3 H244991 11.192 1.096 12.835 -1.1832 -1.6464 1.6095 29473TIP3 OH244992 0.332 2.555 3.726 0.4171 0.2234 -0.0306 29473TIP3 H144993 0.276 2.616 3.677 0.2324 -0.6257 -0.8939 29473TIP3 H244994 0.287 2.544 3.810 0.1600 0.8289 -0.0814 29474TIP3 OH244995 5.029 5.376 1.832 -0.4767 -0.0186 -0.4229 29474TIP3 H144996 4.989 5.291 1.849 -0.9790 0.0727 -1.0812 29474TIP3 H244997 5.061 5.370 1.742 -0.4235 0.4490 -0.4388 29475TIP3 OH244998 9.979 5.481 12.703 0.2102 0.1753 0.2900 29475TIP3 H144999 9.950 5.572 12.710 0.3962 0.3462 -0.9452 29475TIP3 H245000 9.970 5.446 12.792 -2.6686 0.5273 0.2113 29476TIP3 OH245001 0.332 8.932 10.065 -0.0440 0.1059 -0.2240 29476TIP3 H145002 0.407 8.930 10.125 0.3736 -1.2359 -0.7668 29476TIP3 H245003 0.367 8.899 9.982 -1.1014 0.0156 -0.6439 29477TIP3 OH245004 8.685 1.036 12.493 0.0119 -0.7759 0.0017 29477TIP3 H145005 8.706 1.120 12.534 1.1304 -1.1546 0.2408 29477TIP3 H245006 8.653 1.059 12.406 -0.1207 -0.0752 0.2335 29478TIP3 OH245007 4.487 10.802 0.806 -0.2235 0.3491 0.5855 29478TIP3 H145008 4.493 10.838 0.717 -1.0021 -0.5957 0.1232 29478TIP3 H245009 4.474 10.708 0.793 -0.8066 0.2581 1.6905 29479TIP3 OH245010 6.805 1.316 12.257 0.6347 0.4454 0.3713 29479TIP3 H145011 6.850 1.233 12.266 0.6305 0.6661 3.2928 29479TIP3 H245012 6.763 1.311 12.171 0.9157 -2.4033 0.3035 29480TIP3 OH245013 9.713 2.462 1.057 0.1052 -0.3094 -0.6974 29480TIP3 H145014 9.740 2.553 1.065 2.9889 -1.1569 0.5312 29480TIP3 H245015 9.731 2.439 0.966 -0.7032 0.3190 -1.0331 29481TIP3 OH245016 10.414 3.294 9.609 -0.8724 -0.0112 0.8251 29481TIP3 H145017 10.400 3.376 9.657 -1.6982 -0.2988 1.0953 29481TIP3 H245018 10.509 3.291 9.593 -0.7249 0.6065 1.5220 29482TIP3 OH245019 0.527 2.555 2.505 0.2781 0.3222 -0.3671 29482TIP3 H145020 0.528 2.640 2.462 2.0454 0.5828 0.1274 29482TIP3 H245021 0.588 2.564 2.578 -0.2314 -1.0877 0.2698 29483TIP3 OH245022 7.097 6.154 1.601 -0.3672 0.5470 -0.0927 29483TIP3 H145023 7.038 6.196 1.538 0.2421 1.1355 -0.2890 29483TIP3 H245024 7.039 6.111 1.663 -1.0190 1.3666 -0.1052 29484TIP3 OH245025 9.141 2.382 11.975 0.2336 -0.3713 0.4902 29484TIP3 H145026 9.223 2.334 11.960 -0.1307 -0.4634 -1.6382 29484TIP3 H245027 9.105 2.394 11.887 -0.9292 1.6468 1.1763 29485TIP3 OH245028 7.135 3.399 4.157 -0.3156 0.0002 0.0104 29485TIP3 H145029 7.088 3.316 4.170 -1.1449 0.6854 1.6214 29485TIP3 H245030 7.090 3.462 4.213 0.5597 1.4709 -0.8604 29486TIP3 OH245031 6.006 5.033 2.848 -0.0075 -0.2184 -0.2348 29486TIP3 H145032 6.005 5.055 2.941 -0.5041 -2.8565 0.4725 29486TIP3 H245033 6.085 5.076 2.815 -0.0745 1.1730 1.2597 29487TIP3 OH245034 0.475 4.259 3.221 0.0767 0.4952 0.8680 29487TIP3 H145035 0.560 4.303 3.233 -0.7565 1.9353 1.8628 29487TIP3 H245036 0.411 4.330 3.221 -0.9614 -0.2081 -3.1182 29488TIP3 OH245037 8.860 2.900 4.206 -0.1172 0.2616 -0.2622 29488TIP3 H145038 8.816 2.909 4.122 1.5885 0.7647 -1.1561 29488TIP3 H245039 8.794 2.925 4.271 -1.5945 -0.5417 -1.4024 29489TIP3 OH245040 0.561 7.336 13.085 -0.8990 -0.7272 -0.0883 29489TIP3 H145041 0.652 7.315 13.106 -0.5746 1.7955 1.4738 29489TIP3 H245042 0.509 7.283 13.145 -0.2091 1.1911 2.3582 29490TIP3 OH245043 2.790 1.824 0.911 -0.2204 0.3170 -0.5654 29490TIP3 H145044 2.811 1.735 0.939 -0.7479 -0.1164 -1.4931 29490TIP3 H245045 2.864 1.850 0.857 -0.2843 0.2422 -0.6923 29491TIP3 OH245046 11.086 10.906 0.952 0.3960 0.2258 0.1841 29491TIP3 H145047 11.051 10.948 1.031 -0.4905 -0.0310 -0.0580 29491TIP3 H245048 11.009 10.869 0.909 1.0030 -0.5788 -0.2401 29492TIP3 OH245049 5.467 10.275 0.638 0.5736 -0.3888 0.0260 29492TIP3 H145050 5.519 10.259 0.717 0.2670 0.2497 0.3610 29492TIP3 H245051 5.424 10.359 0.654 1.9528 0.7124 -1.5670 29493TIP3 OH245052 0.243 1.638 11.536 -0.4838 0.2413 0.2377 29493TIP3 H145053 0.200 1.684 11.608 -0.7847 -0.0047 0.2156 29493TIP3 H245054 0.302 1.704 11.498 -1.4760 0.8638 -0.2787 29494TIP3 OH245055 11.299 6.768 10.659 0.8241 -0.0555 -0.4594 29494TIP3 H145056 11.288 6.673 10.656 0.7416 -0.0642 0.1037 29494TIP3 H245057 11.363 6.782 10.729 -0.4951 0.4063 0.7033 29495TIP3 OH245058 0.937 0.159 5.166 0.4766 0.2124 0.4619 29495TIP3 H145059 0.914 0.251 5.148 -0.4354 0.1055 1.0052 29495TIP3 H245060 1.031 0.161 5.185 1.3032 0.5266 -2.9298 29496TIP3 OH245061 9.229 5.316 2.848 -0.1137 0.2667 0.0429 29496TIP3 H145062 9.263 5.359 2.926 2.1265 -0.7771 -0.2735 29496TIP3 H245063 9.183 5.239 2.882 0.1114 0.2792 0.3859 29497TIP3 OH245064 10.804 3.744 10.680 -0.5338 0.7172 0.0843 29497TIP3 H145065 10.844 3.657 10.674 0.5448 0.9837 2.3301 29497TIP3 H245066 10.787 3.769 10.589 0.0864 -1.3857 -0.6780 29498TIP3 OH245067 10.355 10.907 9.300 0.6699 -0.3533 -0.2009 29498TIP3 H145068 10.312 10.977 9.348 0.7939 0.5487 -1.3705 29498TIP3 H245069 10.284 10.846 9.279 0.2506 0.2766 -0.6437 29499TIP3 OH245070 9.836 9.562 3.169 -0.2281 -0.3245 0.5382 29499TIP3 H145071 9.905 9.496 3.171 0.8725 0.7276 -0.8764 29499TIP3 H245072 9.759 9.517 3.205 1.1292 -1.5546 2.0969 29500TIP3 OH245073 0.840 2.315 13.043 -0.6995 0.0838 0.5106 29500TIP3 H145074 0.766 2.328 12.984 2.9866 0.3245 -4.7149 29500TIP3 H245075 0.846 2.219 13.052 -0.3764 -0.0552 -0.9773 29501TIP3 OH245076 2.290 0.905 10.846 -0.0024 0.7663 0.4324 29501TIP3 H145077 2.273 0.922 10.754 -2.8361 -0.3944 0.6137 29501TIP3 H245078 2.263 0.814 10.859 3.6555 -0.3067 1.7638 29502TIP3 OH245079 9.743 0.835 13.081 0.3696 -0.3250 0.5407 29502TIP3 H145080 9.814 0.786 13.122 -0.3310 -1.2661 0.6620 29502TIP3 H245081 9.687 0.861 13.154 0.8082 0.7949 0.4890 29503TIP3 OH245082 2.620 0.332 4.441 -0.1419 0.2270 -0.1808 29503TIP3 H145083 2.673 0.389 4.385 2.5102 -0.3917 1.4956 29503TIP3 H245084 2.595 0.259 4.384 2.3278 -0.3098 -0.6910 29504TIP3 OH245085 10.585 0.940 9.847 -0.3915 -0.6428 0.0312 29504TIP3 H145086 10.536 0.932 9.929 -1.9828 0.6341 -0.7415 29504TIP3 H245087 10.561 0.862 9.797 -2.1389 0.2355 -0.5625 29505TIP3 OH245088 5.576 7.814 11.069 0.2351 0.2415 0.6538 29505TIP3 H145089 5.630 7.790 10.993 -2.1874 -0.3228 -0.9930 29505TIP3 H245090 5.553 7.906 11.053 -0.4926 0.0453 0.5467 29506TIP3 OH245091 11.529 3.276 10.567 -0.5035 -0.0349 0.3028 29506TIP3 H145092 11.533 3.183 10.590 -1.6465 -0.2448 -0.2841 29506TIP3 H245093 11.615 3.310 10.592 0.5295 -1.5789 -0.9482 29507TIP3 OH245094 10.497 3.411 13.228 0.1417 0.1035 0.2431 29507TIP3 H145095 10.485 3.503 13.249 -0.2213 0.3526 -0.9838 29507TIP3 H245096 10.452 3.364 13.298 -3.5317 0.9231 -1.3318 29508TIP3 OH245097 3.780 8.009 12.660 -0.2222 0.1318 0.1891 29508TIP3 H145098 3.693 7.969 12.659 -0.1470 -0.0846 1.0199 29508TIP3 H245099 3.827 7.967 12.588 -0.4735 -0.5345 0.4064 29509TIP3 OH245100 0.197 5.588 3.971 0.2352 0.0014 0.2502 29509TIP3 H145101 0.150 5.556 3.894 -0.0768 0.4364 0.2615 29509TIP3 H245102 0.268 5.641 3.935 -0.0317 0.3703 0.2692 29510TIP3 OH245103 7.956 7.698 9.854 0.4388 -0.3159 0.2464 29510TIP3 H145104 7.957 7.770 9.917 0.1500 -0.5859 0.5636 29510TIP3 H245105 7.914 7.625 9.901 -1.1637 -0.0834 -0.7274 29511TIP3 OH245106 10.734 7.687 2.944 -0.5253 0.1380 0.8265 29511TIP3 H145107 10.817 7.690 2.992 2.3325 1.5407 -3.5954 29511TIP3 H245108 10.734 7.602 2.901 -0.7884 0.5933 -0.0993 29512TIP3 OH245109 1.450 10.695 0.677 0.7646 0.7378 0.1170 29512TIP3 H145110 1.454 10.611 0.722 -0.1779 0.0657 -0.9778 29512TIP3 H245111 1.531 10.699 0.626 0.6826 0.3611 -0.0427 29513TIP3 OH245112 11.304 0.718 1.292 0.2159 -0.8003 -1.1190 29513TIP3 H145113 11.219 0.686 1.323 0.5798 -1.5954 -0.9265 29513TIP3 H245114 11.364 0.645 1.308 1.6834 0.9003 2.0029 29514TIP3 OH245115 0.026 2.027 12.026 -0.0479 -0.5330 -0.1001 29514TIP3 H145116 0.107 2.049 11.980 -0.0637 -0.3789 -0.0540 29514TIP3 H245117 -0.043 2.061 11.970 -0.0766 -0.5588 -0.0803 29515TIP3 OH245118 7.473 10.101 11.096 -0.0313 0.9963 0.2392 29515TIP3 H145119 7.405 10.117 11.031 0.3569 -0.6302 -0.5990 29515TIP3 H245120 7.460 10.170 11.161 -2.1737 1.0067 -0.1367 29516TIP3 OH245121 7.664 2.312 11.353 -0.0649 -0.5224 -0.1367 29516TIP3 H145122 7.734 2.375 11.341 -0.1954 0.1380 2.1258 29516TIP3 H245123 7.601 2.332 11.283 1.8505 -1.0566 -2.1437 29517TIP3 OH245124 3.572 11.252 2.869 0.2299 0.5817 0.0503 29517TIP3 H145125 3.637 11.198 2.825 0.9754 1.4702 0.0246 29517TIP3 H245126 3.489 11.229 2.827 0.2302 -1.7285 1.1613 29518TIP3 OH245127 1.810 7.735 9.927 0.0664 0.1042 -0.2931 29518TIP3 H145128 1.905 7.748 9.925 -0.0064 0.6614 -0.3820 29518TIP3 H245129 1.774 7.823 9.938 -0.5070 0.1835 -2.3475 29519TIP3 OH245130 10.719 2.621 13.132 -0.0271 -0.3032 -0.0933 29519TIP3 H145131 10.759 2.544 13.173 -0.0559 -0.6425 -0.6820 29519TIP3 H245132 10.684 2.672 13.204 -1.0489 -1.4379 0.2305 29520TIP3 OH245133 6.520 1.616 0.166 0.7478 0.3158 -0.3023 29520TIP3 H145134 6.473 1.619 0.083 0.0069 0.8800 0.1276 29520TIP3 H245135 6.506 1.702 0.206 4.1513 1.4242 -1.2014 29521TIP3 OH245136 6.985 5.368 3.104 -0.4081 0.0372 0.4088 29521TIP3 H145137 6.955 5.378 3.014 -1.7640 0.4989 0.8962 29521TIP3 H245138 6.999 5.457 3.135 -1.7275 -0.0078 1.2167 29522TIP3 OH245139 8.786 2.556 12.481 -0.2097 0.6965 -0.1159 29522TIP3 H145140 8.786 2.601 12.565 -0.4484 0.4722 0.0030 29522TIP3 H245141 8.875 2.567 12.448 -0.1574 0.9124 0.0971 29523TIP3 OH245142 1.356 5.310 12.022 0.0978 0.2582 -0.2055 29523TIP3 H145143 1.266 5.323 12.051 0.1039 0.9197 -0.4521 29523TIP3 H245144 1.405 5.287 12.101 -0.2035 0.3353 0.0040 29524TIP3 OH245145 2.319 5.311 2.098 0.3566 0.2040 0.2349 29524TIP3 H145146 2.226 5.298 2.117 0.2932 1.4102 0.8620 29524TIP3 H245147 2.329 5.406 2.094 1.7741 0.1358 1.3515 29525TIP3 OH245148 10.078 4.114 9.100 0.2873 -0.3482 0.2713 29525TIP3 H145149 10.125 4.037 9.133 -1.2430 -1.3360 0.2889 29525TIP3 H245150 10.103 4.119 9.008 1.2830 -0.1600 0.5412 29526TIP3 OH245151 2.398 5.129 3.628 -0.1013 0.2064 -0.1517 29526TIP3 H145152 2.393 5.040 3.663 -0.9663 0.8148 1.3657 29526TIP3 H245153 2.387 5.185 3.704 -0.6665 1.6199 -1.2346 29527TIP3 OH245154 2.975 1.447 2.507 0.4064 0.0865 -0.1215 29527TIP3 H145155 3.033 1.418 2.436 -0.6053 -0.2946 -0.8025 29527TIP3 H245156 2.961 1.368 2.560 -0.7655 -0.2343 -0.8705 29528TIP3 OH245157 7.643 6.514 4.394 0.0972 -0.6057 0.2156 29528TIP3 H145158 7.619 6.596 4.438 1.6233 -0.4920 0.8893 29528TIP3 H245159 7.564 6.461 4.397 -1.3236 1.2914 -1.3365 29529TIP3 OH245160 9.296 0.664 4.247 -0.1386 0.0151 0.1200 29529TIP3 H145161 9.341 0.747 4.227 -0.4822 0.0007 -0.7723 29529TIP3 H245162 9.225 0.688 4.306 -1.8637 0.8133 -2.1539 29530TIP3 OH245163 1.084 4.151 0.489 -0.1153 -0.8032 -0.3507 29530TIP3 H145164 1.170 4.149 0.446 -0.4944 3.0418 -1.6607 29530TIP3 H245165 1.021 4.141 0.418 -0.8384 -2.4421 0.4646 29531TIP3 OH245166 4.472 0.353 4.668 0.3084 0.2358 -0.7081 29531TIP3 H145167 4.403 0.414 4.694 -0.3143 0.0639 -1.8393 29531TIP3 H245168 4.553 0.393 4.698 -0.3604 -0.4111 2.2884 29532TIP3 OH245169 0.045 2.600 11.719 -0.3000 0.2039 0.3261 29532TIP3 H145170 -0.050 2.592 11.720 -0.2641 -0.2624 0.6508 29532TIP3 H245171 0.075 2.523 11.670 -0.1370 0.9437 -0.7542 29533TIP3 OH245172 9.816 6.183 11.380 -0.2235 0.2968 0.4669 29533TIP3 H145173 9.843 6.135 11.458 0.8254 -0.8513 -0.5618 29533TIP3 H245174 9.793 6.270 11.412 1.3646 0.2437 1.8988 29534TIP3 OH245175 2.857 5.396 4.514 0.1582 0.4195 -0.2848 29534TIP3 H145176 2.951 5.386 4.499 -0.0037 -0.7805 -0.6313 29534TIP3 H245177 2.849 5.480 4.559 1.3954 0.5301 -0.2204 29535TIP3 OH245178 6.460 6.237 3.557 -0.1204 0.7513 -0.0048 29535TIP3 H145179 6.419 6.320 3.581 -2.6907 0.2503 -2.1693 29535TIP3 H245180 6.497 6.203 3.639 -0.4861 3.1893 1.2585 29536TIP3 OH245181 5.295 11.634 11.026 0.6039 -0.3887 0.3193 29536TIP3 H145182 5.296 11.656 11.119 -1.2925 -0.4624 0.4079 29536TIP3 H245183 5.367 11.571 11.015 1.4470 0.3372 1.5249 29537TIP3 OH245184 11.408 2.816 3.288 0.2181 0.3414 0.0782 29537TIP3 H145185 11.333 2.760 3.308 0.8867 -0.6017 -0.0174 29537TIP3 H245186 11.378 2.871 3.215 -0.1352 -0.5556 -0.4608 29538TIP3 OH245187 0.287 9.229 12.833 -0.1648 0.6879 -0.5922 29538TIP3 H145188 0.315 9.320 12.835 -0.0519 0.6679 -0.9920 29538TIP3 H245189 0.212 9.227 12.774 1.7212 0.0663 -3.1758 29539TIP3 OH245190 5.720 6.910 2.348 0.1598 -0.4894 -0.2094 29539TIP3 H145191 5.746 6.970 2.418 -0.0273 0.0696 -0.6112 29539TIP3 H245192 5.641 6.868 2.381 1.6142 -2.3930 1.1322 29540TIP3 OH245193 0.321 10.762 1.313 -0.2581 0.2104 0.5315 29540TIP3 H145194 0.315 10.847 1.357 -2.0970 0.8098 -0.7368 29540TIP3 H245195 0.233 10.748 1.279 0.3682 -1.5983 -0.4183 29541TIP3 OH245196 6.627 5.765 10.384 -0.4410 -0.4982 0.1427 29541TIP3 H145197 6.677 5.789 10.305 -1.0571 -0.8862 -0.3774 29541TIP3 H245198 6.682 5.700 10.428 0.6447 0.8604 0.8838 29542TIP3 OH245199 2.414 3.263 11.799 -0.3405 0.6421 0.3080 29542TIP3 H145200 2.365 3.202 11.745 -0.3632 0.6517 0.3175 29542TIP3 H245201 2.389 3.350 11.766 2.1806 0.6429 -1.9632 29543TIP3 OH245202 11.160 1.877 0.628 0.7118 0.5800 0.2984 29543TIP3 H145203 11.147 1.970 0.647 0.5055 0.6474 -0.1590 29543TIP3 H245204 11.099 1.859 0.556 1.4758 0.3323 -0.2965 29544TIP3 OH245205 8.031 3.142 1.533 0.4845 0.3470 0.0886 29544TIP3 H145206 7.987 3.124 1.616 0.7260 -1.0974 -0.0677 29544TIP3 H245207 8.124 3.143 1.555 0.5544 -0.1295 -0.1627 29545TIP3 OH245208 2.530 6.219 1.884 0.5356 -0.2668 -0.2984 29545TIP3 H145209 2.530 6.150 1.818 -0.7748 -0.4561 -0.1187 29545TIP3 H245210 2.532 6.301 1.833 2.0501 -0.3976 -0.5108 29546TIP3 OH245211 2.168 5.996 11.564 -0.2428 0.1364 -0.0251 29546TIP3 H145212 2.111 5.948 11.504 0.7441 -1.4033 0.2113 29546TIP3 H245213 2.244 6.019 11.510 -0.3200 0.6523 0.0898 29547TIP3 OH245214 4.743 5.885 3.732 -0.0768 0.1032 -0.0740 29547TIP3 H145215 4.740 5.825 3.657 -1.1093 0.0027 0.0400 29547TIP3 H245216 4.653 5.890 3.763 0.3879 -0.0882 1.3645 29548TIP3 OH245217 1.686 5.035 8.807 -0.1972 -0.2263 -0.2195 29548TIP3 H145218 1.610 4.988 8.842 -1.9537 1.6410 -1.3001 29548TIP3 H245219 1.697 5.110 8.866 1.0318 -0.6331 0.0915 29549TIP3 OH245220 11.301 5.670 1.016 0.2737 -0.3636 -0.1471 29549TIP3 H145221 11.218 5.624 1.028 -0.1093 0.1911 -0.5873 29549TIP3 H245222 11.283 5.760 1.046 0.7807 -0.2946 -0.0374 29550TIP3 OH245223 1.817 9.512 4.309 0.0164 -0.7241 0.2595 29550TIP3 H145224 1.766 9.528 4.388 0.1931 2.4224 -0.1421 29550TIP3 H245225 1.753 9.482 4.245 -1.0753 1.3315 0.3068 29551TIP3 OH245226 0.054 7.148 8.935 -0.1602 0.1026 0.0382 29551TIP3 H145227 0.080 7.090 8.864 1.6344 0.5397 0.2766 29551TIP3 H245228 0.018 7.090 9.002 0.1940 -0.5572 -0.3371 29552TIP3 OH245229 9.036 2.116 9.871 0.8456 -0.0516 0.1489 29552TIP3 H145230 9.111 2.163 9.907 -0.0389 1.5858 -0.0562 29552TIP3 H245231 8.964 2.179 9.875 -0.8231 -1.9187 1.3786 29553TIP3 OH245232 6.472 9.377 13.440 0.0761 -0.0173 -0.1376 29553TIP3 H145233 6.564 9.375 13.416 0.5032 0.0706 1.3499 29553TIP3 H245234 6.472 9.371 13.536 -1.4682 -0.1629 -0.1135 29554TIP3 OH245235 2.572 2.665 2.414 0.0431 -0.7135 -0.1447 29554TIP3 H145236 2.595 2.756 2.435 0.1819 -0.9996 1.0070 29554TIP3 H245237 2.536 2.670 2.326 0.2621 0.4294 -0.1937 29555TIP3 OH245238 7.458 3.446 3.844 0.1243 -0.0586 0.8456 29555TIP3 H145239 7.539 3.448 3.793 -0.1460 0.8532 0.4283 29555TIP3 H245240 7.419 3.361 3.823 0.2835 0.0828 -0.0611 29556TIP3 OH245241 1.094 6.705 13.287 -0.5715 -0.9013 -0.0569 29556TIP3 H145242 1.157 6.708 13.215 0.1955 -1.7584 0.5528 29556TIP3 H245243 1.082 6.797 13.311 0.5834 -0.7245 -0.0892 29557TIP3 OH245244 6.046 8.850 13.358 -0.4058 0.0108 0.2855 29557TIP3 H145245 5.985 8.782 13.330 -0.1743 -0.6128 1.2293 29557TIP3 H245246 6.121 8.802 13.393 1.4487 0.7133 -2.3771 29558TIP3 OH245247 10.736 0.412 2.680 -0.0232 -0.0026 -0.1201 29558TIP3 H145248 10.684 0.417 2.760 -0.2426 2.7070 -0.3204 29558TIP3 H245249 10.685 0.462 2.615 0.8937 -0.7960 -1.5020 29559TIP3 OH245250 10.389 0.735 12.243 0.6120 -0.0204 0.5201 29559TIP3 H145251 10.460 0.799 12.248 0.0653 0.5483 1.5209 29559TIP3 H245252 10.310 0.788 12.231 0.3434 -0.6426 -0.5839 29560TIP3 OH245253 5.258 2.186 3.192 0.3392 -0.4402 0.2103 29560TIP3 H145254 5.248 2.103 3.145 -1.6849 -1.4425 2.2004 29560TIP3 H245255 5.197 2.245 3.148 2.1754 0.2529 -1.5561 29561TIP3 OH245256 4.290 8.199 3.931 0.3915 0.1040 -0.0273 29561TIP3 H145257 4.249 8.114 3.945 0.4185 0.2945 1.3281 29561TIP3 H245258 4.384 8.181 3.927 0.4475 0.1298 0.9236 29562TIP3 OH245259 7.915 8.267 2.074 0.3207 -0.1352 0.5648 29562TIP3 H145260 7.844 8.328 2.095 -0.1959 -0.1113 -1.1265 29562TIP3 H245261 7.995 8.314 2.098 -0.1625 0.4135 1.1355 29563TIP3 OH245262 3.203 2.982 10.981 0.1850 -1.0253 0.6797 29563TIP3 H145263 3.282 2.928 10.986 1.3633 -0.0720 -3.7827 29563TIP3 H245264 3.137 2.926 10.941 0.1451 -0.4425 -0.1055 29564TIP3 OH245265 10.523 5.011 4.650 0.0123 -0.1752 -0.6297 29564TIP3 H145266 10.528 4.920 4.679 1.1252 -0.1875 -0.8155 29564TIP3 H245267 10.508 5.061 4.731 -0.2344 -0.4912 -0.4800 29565TIP3 OH245268 0.575 7.830 2.482 -0.2408 -0.6135 -0.0379 29565TIP3 H145269 0.561 7.908 2.535 -0.8997 -0.1742 -0.8358 29565TIP3 H245270 0.658 7.794 2.514 -2.2048 -2.3503 3.7241 29566TIP3 OH245271 6.060 8.064 11.753 0.2860 -0.2739 -0.2978 29566TIP3 H145272 6.020 8.032 11.834 1.3192 1.3873 0.9583 29566TIP3 H245273 6.152 8.036 11.759 0.7568 1.2040 -0.0648 29567TIP3 OH245274 6.761 9.066 12.561 0.2402 -0.0775 -0.0469 29567TIP3 H145275 6.709 9.119 12.501 -0.1694 -0.2590 0.1423 29567TIP3 H245276 6.699 9.001 12.595 0.5973 -0.3125 0.1607 29568TIP3 OH245277 5.781 2.284 0.539 -0.0917 0.2996 0.4276 29568TIP3 H145278 5.773 2.191 0.518 1.2537 -0.0484 1.3155 29568TIP3 H245279 5.701 2.304 0.588 0.5052 -0.9334 2.0123 29569TIP3 OH245280 9.418 2.637 0.852 0.2571 0.0045 0.7471 29569TIP3 H145281 9.407 2.697 0.778 -1.3195 -0.0088 0.9348 29569TIP3 H245282 9.415 2.694 0.929 -2.2338 -0.3467 0.9786 29570TIP3 OH245283 4.666 4.823 4.198 0.2141 -1.0122 0.8277 29570TIP3 H145284 4.757 4.836 4.221 -0.1119 0.5694 1.3277 29570TIP3 H245285 4.648 4.732 4.222 1.8015 -1.5422 0.1445 29571TIP3 OH245286 2.688 2.030 5.110 -0.0103 -0.2280 0.2185 29571TIP3 H145287 2.613 2.080 5.077 1.0041 1.5517 0.5097 29571TIP3 H245288 2.738 2.092 5.163 1.1821 -1.6285 0.8206 29572TIP3 OH245289 5.685 7.127 3.197 0.1062 -0.4782 -0.7030 29572TIP3 H145290 5.762 7.179 3.220 -0.8242 0.2132 1.0622 29572TIP3 H245291 5.719 7.053 3.147 2.3452 -1.7668 2.4216 29573TIP3 OH245292 3.343 5.340 3.250 0.3831 0.1173 0.0095 29573TIP3 H145293 3.345 5.408 3.183 0.6249 0.8767 0.7556 29573TIP3 H245294 3.429 5.300 3.246 -0.1497 -0.9724 -1.2253 29574TIP3 OH245295 6.238 11.086 0.807 -0.0662 -0.3897 0.2472 29574TIP3 H145296 6.281 11.149 0.749 -0.6705 0.0774 0.2964 29574TIP3 H245297 6.211 11.138 0.883 -2.7514 -0.1340 -0.7680 29575TIP3 OH245298 8.909 7.896 12.950 -0.5814 0.3596 0.6960 29575TIP3 H145299 8.842 7.838 12.986 -0.5039 -0.1965 -0.0281 29575TIP3 H245300 8.979 7.838 12.921 0.5409 0.9767 2.0516 29576TIP3 OH245301 9.625 0.266 2.078 -0.4729 -0.2952 0.2801 29576TIP3 H145302 9.630 0.193 2.140 2.9885 0.9365 1.6937 29576TIP3 H245303 9.564 0.328 2.119 -1.5146 -1.2771 0.2718 29577TIP3 OH245304 3.205 5.921 2.161 -0.2834 -0.0038 -0.2174 29577TIP3 H145305 3.249 5.846 2.200 -0.6146 0.2044 0.5823 29577TIP3 H245306 3.244 5.997 2.204 0.0911 0.2961 -1.0612 29578TIP3 OH245307 4.833 7.314 4.006 0.3012 -0.1816 0.1617 29578TIP3 H145308 4.769 7.271 3.949 0.7094 0.3728 -0.7305 29578TIP3 H245309 4.907 7.334 3.948 2.2446 -2.7001 1.5373 29579TIP3 OH245310 8.539 4.903 3.195 0.0590 -0.0626 -0.5091 29579TIP3 H145311 8.468 4.840 3.178 -0.3300 0.6565 -1.6866 29579TIP3 H245312 8.514 4.981 3.147 1.1193 0.5983 -0.0272 29580TIP3 OH245313 8.761 11.429 12.758 0.2087 -0.0978 -0.1161 29580TIP3 H145314 8.774 11.466 12.671 -0.4966 0.5304 0.0404 29580TIP3 H245315 8.765 11.334 12.744 2.0148 0.0053 -0.5219 29581TIP3 OH245316 2.996 2.829 5.256 -0.3706 -0.3712 -0.1566 29581TIP3 H145317 3.080 2.871 5.276 0.3016 -1.0106 -1.4569 29581TIP3 H245318 2.930 2.892 5.285 0.5044 -0.3478 1.9932 29582TIP3 OH245319 5.933 5.423 10.743 -0.2076 -0.4636 0.5396 29582TIP3 H145320 5.959 5.515 10.752 -0.3176 -0.3506 -0.1932 29582TIP3 H245321 5.883 5.404 10.822 0.5565 -0.1460 1.1080 29583TIP3 OH245322 0.054 5.001 2.040 -0.3912 -0.1165 0.0574 29583TIP3 H145323 0.053 5.088 2.080 -1.8617 -0.4551 0.8555 29583TIP3 H245324 0.146 4.975 2.040 -0.1146 0.7955 1.2525 29584TIP3 OH245325 1.841 6.308 5.033 -0.5024 0.3533 0.2780 29584TIP3 H145326 1.892 6.261 5.100 0.4859 0.9151 -0.0643 29584TIP3 H245327 1.906 6.361 4.987 -0.7161 -1.6115 -2.5714 29585TIP3 OH245328 5.338 4.371 12.193 -0.6263 -0.0584 -0.0834 29585TIP3 H145329 5.277 4.323 12.136 0.7678 -0.1563 -1.5845 29585TIP3 H245330 5.424 4.336 12.170 0.3725 2.5316 -0.6181 29586TIP3 OH245331 11.564 9.402 0.034 0.1101 -0.0409 0.5616 29586TIP3 H145332 11.517 9.333 -0.014 0.9260 -1.5200 1.7843 29586TIP3 H245333 11.606 9.356 0.107 1.6782 1.5712 0.7478 29587TIP3 OH245334 11.224 0.817 2.526 0.0601 0.1231 -0.7044 29587TIP3 H145335 11.292 0.875 2.491 0.1438 0.6831 0.3429 29587TIP3 H245336 11.166 0.875 2.575 1.3482 -0.8657 2.2569 29588TIP3 OH245337 8.480 6.731 1.993 1.0212 0.3013 0.1964 29588TIP3 H145338 8.521 6.811 2.023 1.0727 -0.2260 1.6124 29588TIP3 H245339 8.387 6.754 1.981 0.2607 -0.1542 3.9324 29589TIP3 OH245340 3.693 2.509 8.703 -0.2482 -0.3102 0.3413 29589TIP3 H145341 3.728 2.595 8.678 1.5257 -1.1316 -0.1449 29589TIP3 H245342 3.656 2.522 8.790 1.3669 0.6236 0.9315 29590TIP3 OH245343 10.459 1.881 9.746 -0.3860 -0.0429 -0.5720 29590TIP3 H145344 10.420 1.947 9.803 1.2532 2.0257 -1.6559 29590TIP3 H245345 10.437 1.910 9.657 -0.3843 -1.4847 -1.0707 29591TIP3 OH245346 11.620 10.993 1.102 0.6209 -0.4847 0.1348 29591TIP3 H145347 11.557 10.924 1.122 1.7714 -1.2195 1.4046 29591TIP3 H245348 11.575 11.074 1.125 -0.4514 -0.8496 -0.5842 29592TIP3 OH245349 10.877 6.563 0.915 0.0784 -0.1403 0.2206 29592TIP3 H145350 10.848 6.501 0.981 -0.6561 1.1520 1.1453 29592TIP3 H245351 10.808 6.629 0.911 0.5159 0.2711 -1.2270 29593TIP3 OH245352 11.608 2.707 1.692 -0.5833 0.6689 0.3975 29593TIP3 H145353 11.569 2.793 1.705 -2.3825 -0.0218 -0.0912 29593TIP3 H245354 11.564 2.651 1.757 -0.3683 -0.1244 -0.1218 29594TIP3 OH245355 2.413 0.476 2.696 0.2470 -0.1658 0.1975 29594TIP3 H145356 2.485 0.537 2.679 1.2493 -1.3010 0.2277 29594TIP3 H245357 2.368 0.468 2.612 0.1286 0.5593 0.1835 29595TIP3 OH245358 2.437 1.312 10.479 -0.3526 0.3398 -0.0366 29595TIP3 H145359 2.381 1.298 10.403 -1.3056 -1.2981 0.8860 29595TIP3 H245360 2.522 1.338 10.443 -0.1113 -2.5049 -1.8318 29596TIP3 OH245361 8.206 0.920 10.928 -0.2331 -0.4096 0.0245 29596TIP3 H145362 8.246 0.938 10.844 -0.5639 2.0854 0.3383 29596TIP3 H245363 8.260 0.966 10.992 -0.0626 -2.1339 1.2157 29597TIP3 OH245364 8.510 7.256 2.033 0.5023 -0.5767 -0.3050 29597TIP3 H145365 8.492 7.167 2.002 1.6752 -0.4639 -1.4200 29597TIP3 H245366 8.507 7.309 1.954 1.2833 0.1233 0.1219 29598TIP3 OH245367 10.626 2.526 1.044 0.1120 0.1334 0.0432 29598TIP3 H145368 10.598 2.505 1.133 -2.9310 1.9421 -0.3340 29598TIP3 H245369 10.589 2.613 1.027 1.4381 0.2854 -2.6667 29599TIP3 OH245370 3.351 0.240 4.260 -0.1580 0.0264 -0.1216 29599TIP3 H145371 3.362 0.158 4.213 -0.5758 0.4234 -0.9401 29599TIP3 H245372 3.423 0.295 4.230 -0.0604 0.0661 0.1840 29600TIP3 OH245373 7.339 6.099 13.255 0.2612 0.4480 -0.1823 29600TIP3 H145374 7.402 6.112 13.184 0.5668 1.6478 0.2728 29600TIP3 H245375 7.277 6.035 13.221 1.1099 0.0633 -1.0565 29601TIP3 OH245376 0.668 4.066 2.736 -0.2510 -0.3399 0.2724 29601TIP3 H145377 0.673 3.979 2.775 0.4018 0.5459 2.3039 29601TIP3 H245378 0.594 4.108 2.780 -0.7073 0.0666 -0.8490 29602TIP3 OH245379 1.032 4.035 2.207 -0.3188 -0.3392 -0.2078 29602TIP3 H145380 1.099 3.967 2.215 -0.1950 -0.2470 -0.4496 29602TIP3 H245381 0.971 4.017 2.278 -0.3453 -0.7669 -0.3370 29603TIP3 OH245382 11.138 8.868 4.609 0.0184 1.3380 0.3679 29603TIP3 H145383 11.115 8.776 4.622 -3.4764 1.9152 -0.7650 29603TIP3 H245384 11.189 8.891 4.687 -0.8052 -0.9817 1.6971 29604TIP3 OH245385 6.128 0.392 4.078 -0.0769 -0.2830 0.6414 29604TIP3 H145386 6.202 0.395 4.137 1.3159 0.4762 -1.0528 29604TIP3 H245387 6.131 0.475 4.030 -1.0013 -0.9366 -0.6367 29605TIP3 OH245388 0.735 0.851 1.005 -0.8465 0.0764 0.6307 29605TIP3 H145389 0.757 0.793 0.932 1.3874 -0.5061 1.6516 29605TIP3 H245390 0.748 0.797 1.083 0.4929 1.6754 1.5771 29606TIP3 OH245391 7.666 8.327 1.191 -0.0818 -0.3346 0.4715 29606TIP3 H145392 7.659 8.261 1.122 -0.6316 -0.9830 1.1374 29606TIP3 H245393 7.681 8.277 1.271 -3.6093 0.0563 1.5407 29607TIP3 OH245394 8.090 0.580 13.295 -0.2800 -0.4918 0.0487 29607TIP3 H145395 8.121 0.668 13.314 -0.1878 -0.0862 -1.7977 29607TIP3 H245396 8.167 0.533 13.265 -0.2049 -1.4153 1.6004 29608TIP3 OH245397 0.929 11.421 1.532 -0.0604 -0.4911 -0.1428 29608TIP3 H145398 0.908 11.507 1.494 0.7214 -0.7122 -1.1087 29608TIP3 H245399 0.984 11.441 1.607 -1.3404 -0.0667 0.7264 29609TIP3 OH245400 0.274 7.141 3.941 0.3736 0.4147 0.1595 29609TIP3 H145401 0.277 7.056 3.985 -3.4291 -0.3380 -0.6890 29609TIP3 H245402 0.305 7.122 3.852 -0.8197 -0.2651 -0.1448 29610TIP3 OH245403 6.584 9.892 3.570 -0.0163 -0.0960 -0.1760 29610TIP3 H145404 6.640 9.860 3.640 -0.3095 0.7842 0.4809 29610TIP3 H245405 6.632 9.966 3.532 -0.0174 -0.3471 -0.6780 29611TIP3 OH245406 3.837 1.402 0.441 -0.0924 -0.8492 -0.1525 29611TIP3 H145407 3.905 1.374 0.503 0.4486 1.4747 0.3712 29611TIP3 H245408 3.886 1.434 0.365 -0.5209 1.0932 0.3347 29612TIP3 OH245409 7.765 5.412 4.633 -0.1874 0.2092 0.0144 29612TIP3 H145410 7.851 5.440 4.664 0.2209 -1.1376 0.2070 29612TIP3 H245411 7.734 5.483 4.578 0.4019 1.3455 1.1126 29613TIP3 OH245412 8.822 6.881 9.684 0.2031 -0.3048 -0.0842 29613TIP3 H145413 8.789 6.851 9.600 0.8041 -2.0117 0.2540 29613TIP3 H245414 8.897 6.937 9.662 0.9587 -1.5200 -0.6789 29614TIP3 OH245415 1.908 3.981 13.386 0.0372 0.3561 -0.5511 29614TIP3 H145416 1.830 3.995 13.439 0.3435 0.5124 -0.1267 29614TIP3 H245417 1.958 3.915 13.436 0.4588 0.7110 -0.5027 29615TIP3 OH245418 7.564 4.772 0.460 0.1841 0.2492 -0.5346 29615TIP3 H145419 7.596 4.682 0.462 0.9383 0.5110 1.0254 29615TIP3 H245420 7.612 4.813 0.388 2.4249 0.2517 0.8690 29616TIP3 OH245421 0.528 7.445 2.326 0.0277 -0.7028 -0.4962 29616TIP3 H145422 0.519 7.536 2.300 -1.9251 -0.6772 0.1234 29616TIP3 H245423 0.606 7.443 2.381 -0.2221 0.7089 -0.0501 29617TIP3 OH245424 4.158 6.407 1.343 -0.1264 -0.0688 -0.4060 29617TIP3 H145425 4.150 6.311 1.341 0.6309 -0.1201 -2.3106 29617TIP3 H245426 4.069 6.438 1.325 -0.2095 -0.4277 -0.6319 29618TIP3 OH245427 8.719 5.231 2.354 0.0812 -0.5094 -0.2148 29618TIP3 H145428 8.792 5.246 2.413 0.0267 3.4403 -0.9188 29618TIP3 H245429 8.758 5.227 2.267 -0.3492 -0.3393 -0.4207 29619TIP3 OH245430 4.987 4.502 0.545 -0.4520 0.5430 0.1407 29619TIP3 H145431 5.000 4.426 0.489 -0.0995 0.6674 0.0464 29619TIP3 H245432 5.068 4.508 0.596 0.0594 1.5780 -0.7449 29620TIP3 OH245433 5.538 9.921 0.883 -0.3012 0.0624 -0.1299 29620TIP3 H145434 5.452 9.887 0.906 0.0062 0.0373 1.0300 29620TIP3 H245435 5.553 9.891 0.793 -0.4850 -1.9905 0.4865 29621TIP3 OH245436 5.088 4.362 1.405 -0.1359 0.1731 0.2464 29621TIP3 H145437 5.056 4.284 1.451 -0.1409 0.3656 0.5727 29621TIP3 H245438 5.034 4.368 1.327 -0.9953 0.5792 0.8604 29622TIP3 OH245439 1.877 1.108 1.985 -0.6385 -0.1396 -0.1585 29622TIP3 H145440 1.867 1.203 1.977 2.3608 0.1276 -2.1129 29622TIP3 H245441 1.890 1.093 2.079 0.9376 1.6788 -0.0326 29623TIP3 OH245442 9.450 0.979 0.011 -0.0549 -0.2601 0.1353 29623TIP3 H145443 9.534 0.976 -0.035 -0.6720 0.8363 -1.1532 29623TIP3 H245444 9.448 1.066 0.051 -0.0534 -0.7527 1.2280 29624TIP3 OH245445 4.950 1.820 13.497 0.0799 -0.3513 0.3984 29624TIP3 H145446 4.961 1.742 13.551 -0.8093 -0.3797 0.5551 29624TIP3 H245447 5.007 1.885 13.538 -0.1379 -0.5483 1.0284 29625TIP3 OH245448 4.280 0.609 13.118 -0.8951 0.8231 0.6523 29625TIP3 H145449 4.245 0.533 13.164 -0.0610 1.2170 2.0042 29625TIP3 H245450 4.225 0.618 13.041 0.6130 -2.7828 -1.0493 29626TIP3 OH245451 7.168 1.360 11.889 -0.4871 0.4203 0.3721 29626TIP3 H145452 7.170 1.267 11.908 1.5834 0.4460 0.4243 29626TIP3 H245453 7.229 1.399 11.952 0.0896 1.5750 -0.8688 29627TIP3 OH245454 9.125 9.429 2.669 0.6355 -0.0057 0.0981 29627TIP3 H145455 9.042 9.427 2.717 0.8003 0.0589 0.3868 29627TIP3 H245456 9.175 9.499 2.712 0.5583 0.4479 -0.5409 29628TIP3 OH245457 6.689 4.798 12.980 -0.2203 -0.0386 0.1209 29628TIP3 H145458 6.723 4.805 12.891 -0.7849 0.8957 -0.0286 29628TIP3 H245459 6.642 4.880 12.995 0.7006 0.2739 1.6288 29629TIP3 OH245460 10.120 3.324 13.187 -0.2944 -0.2294 0.0232 29629TIP3 H145461 10.100 3.416 13.170 2.0075 0.1836 -0.8692 29629TIP3 H245462 10.089 3.278 13.109 3.2012 0.6016 -2.0657 29630TIP3 OH245463 9.567 1.324 4.340 0.1449 -0.1940 -0.3963 29630TIP3 H145464 9.491 1.378 4.320 -0.8519 -0.8852 1.2479 29630TIP3 H245465 9.563 1.252 4.277 -0.2464 0.0787 -0.6855 29631TIP3 OH245466 8.722 3.682 11.420 -0.4942 0.1122 0.7999 29631TIP3 H145467 8.731 3.589 11.443 -1.6578 0.0769 1.2279 29631TIP3 H245468 8.785 3.727 11.475 -0.0454 -0.4139 0.7213 29632TIP3 OH245469 6.486 0.543 2.006 0.1426 0.2721 0.0644 29632TIP3 H145470 6.543 0.617 1.985 -0.1489 0.4421 -0.1291 29632TIP3 H245471 6.537 0.491 2.069 0.9673 -0.1816 -0.9619 29633TIP3 OH245472 1.268 3.963 11.007 -0.2142 0.1201 0.2154 29633TIP3 H145473 1.256 3.981 10.914 0.4048 -2.4718 -0.4456 29633TIP3 H245474 1.186 3.992 11.048 -0.2650 1.8281 -1.0115 29634TIP3 OH245475 4.214 4.313 10.246 -0.0524 0.2946 0.0753 29634TIP3 H145476 4.167 4.237 10.282 1.2749 0.2636 1.8615 29634TIP3 H245477 4.288 4.275 10.198 0.8963 0.4467 1.3906 29635TIP3 OH245478 10.142 1.669 11.177 0.1529 0.5294 -0.1249 29635TIP3 H145479 10.135 1.651 11.271 -1.1921 -0.2812 -0.3420 29635TIP3 H245480 10.082 1.742 11.162 -0.9738 -0.4665 -0.6052 29636TIP3 OH245481 9.568 1.275 2.554 -0.1660 0.6844 -0.3557 29636TIP3 H145482 9.600 1.212 2.618 2.1697 0.2875 -1.7704 29636TIP3 H245483 9.567 1.227 2.471 1.5831 2.3554 -1.4571 29637TIP3 OH245484 3.489 4.215 0.719 0.4430 -0.2551 0.4657 29637TIP3 H145485 3.526 4.287 0.668 -1.9578 0.3363 -0.5305 29637TIP3 H245486 3.444 4.258 0.792 1.8391 -0.9793 1.8262 29638TIP3 OH245487 0.913 10.939 0.785 0.3127 -0.2180 0.1449 29638TIP3 H145488 0.986 10.973 0.734 -0.2106 1.6771 0.5956 29638TIP3 H245489 0.860 11.016 0.806 -0.3255 -1.1625 2.2113 29639TIP3 OH245490 2.256 0.429 4.731 0.5041 -0.1567 0.7404 29639TIP3 H145491 2.283 0.454 4.820 0.9094 -0.7351 0.7919 29639TIP3 H245492 2.196 0.355 4.744 0.2599 0.0094 0.5515 29640TIP3 OH245493 3.456 5.430 9.089 -0.0475 0.4338 -0.2381 29640TIP3 H145494 3.435 5.523 9.079 -0.1032 0.2555 -2.1045 29640TIP3 H245495 3.531 5.415 9.031 0.7453 -0.4604 0.9492 29641TIP3 OH245496 1.914 4.798 0.901 0.4988 0.2665 0.5638 29641TIP3 H145497 1.830 4.843 0.906 0.2706 -0.0015 -0.5533 29641TIP3 H245498 1.940 4.785 0.992 -1.9088 -1.9564 1.0545 29642TIP3 OH245499 1.066 3.948 10.141 0.2187 0.3210 0.1644 29642TIP3 H145500 0.972 3.966 10.146 0.4793 2.6305 -1.6066 29642TIP3 H245501 1.092 3.977 10.053 2.1583 -2.7305 -0.4289 29643TIP3 OH245502 6.212 11.183 0.063 0.1359 -0.6239 -0.5559 29643TIP3 H145503 6.292 11.132 0.070 0.7439 0.1084 -1.7716 29643TIP3 H245504 6.186 11.175 -0.029 -2.1301 -2.1916 0.1376 29644TIP3 OH245505 8.270 2.736 9.570 0.2186 -0.1542 0.6362 29644TIP3 H145506 8.181 2.762 9.594 -0.0692 1.8706 -2.1943 29644TIP3 H245507 8.286 2.656 9.621 -3.0318 -0.3743 1.5256 29645TIP3 OH245508 3.497 6.498 10.473 -0.0857 -0.2797 0.0997 29645TIP3 H145509 3.564 6.456 10.527 0.9701 0.4619 -0.5944 29645TIP3 H245510 3.519 6.471 10.383 0.0138 0.9298 -0.2494 29646TIP3 OH245511 7.175 1.063 11.935 -0.9651 0.1465 -0.0485 29646TIP3 H145512 7.210 1.041 12.021 0.5583 0.5288 -0.5409 29646TIP3 H245513 7.093 1.013 11.929 0.0193 -1.6684 0.7214 29647TIP3 OH245514 7.130 5.655 13.201 0.2006 0.3596 -0.0698 29647TIP3 H145515 7.212 5.694 13.232 -0.0231 1.8325 -1.2261 29647TIP3 H245516 7.062 5.717 13.227 -0.4078 -0.2274 -0.2309 29648TIP3 OH245517 9.918 9.277 1.075 -0.0156 0.7718 -0.6250 29648TIP3 H145518 10.002 9.311 1.044 0.2963 1.6451 1.0375 29648TIP3 H245519 9.910 9.312 1.164 0.0790 -3.1478 1.1041 29649TIP3 OH245520 9.425 11.046 1.652 -0.6636 0.6085 -0.3402 29649TIP3 H145521 9.382 10.962 1.670 1.0228 -0.1536 0.3303 29649TIP3 H245522 9.408 11.098 1.731 1.9902 -0.7455 1.2851 29650TIP3 OH245523 3.758 6.104 9.753 0.0074 0.2881 -0.1171 29650TIP3 H145524 3.747 6.185 9.703 -2.4407 0.8840 1.2397 29650TIP3 H245525 3.739 6.129 9.844 -1.1605 -1.8462 0.3020 29651TIP3 OH245526 7.309 8.710 1.637 0.0083 -0.5692 -0.3048 29651TIP3 H145527 7.224 8.667 1.642 0.1356 -0.6789 1.7124 29651TIP3 H245528 7.310 8.751 1.551 -2.7374 0.7984 0.2135 29652TIP3 OH245529 9.285 1.977 9.771 -0.9975 0.7704 -0.5912 29652TIP3 H145530 9.332 1.918 9.829 -1.3103 -0.0472 -1.1558 29652TIP3 H245531 9.234 2.033 9.829 -0.3383 0.7954 -0.0322 29653TIP3 OH245532 0.928 1.955 0.439 0.3976 0.0494 0.1500 29653TIP3 H145533 0.912 1.912 0.356 1.7648 -1.3645 0.5667 29653TIP3 H245534 1.021 1.979 0.436 0.2963 0.5835 0.9954 29654TIP3 OH245535 5.197 6.927 4.429 -0.0688 0.3789 -0.2651 29654TIP3 H145536 5.189 6.983 4.352 1.1762 0.1686 -0.5698 29654TIP3 H245537 5.146 6.971 4.497 0.7935 1.8184 -0.5247 29655TIP3 OH245538 9.719 2.565 0.202 0.5762 0.1255 -0.3261 29655TIP3 H145539 9.642 2.598 0.248 -0.6943 1.5065 -3.1801 29655TIP3 H245540 9.776 2.641 0.192 1.0704 -0.2655 -0.5220 29656TIP3 OH245541 1.452 0.537 12.546 -0.4107 -0.8904 0.8837 29656TIP3 H145542 1.459 0.633 12.549 0.6571 -0.8659 -1.1421 29656TIP3 H245543 1.364 0.521 12.514 0.0708 -0.5001 -0.7248 29657TIP3 OH245544 1.359 3.491 12.318 0.3481 0.2618 0.0269 29657TIP3 H145545 1.339 3.585 12.316 -0.4919 0.2845 3.2373 29657TIP3 H245546 1.454 3.487 12.330 0.1243 0.9299 2.7536 29658TIP3 OH245547 5.377 4.972 4.147 -0.0215 0.5676 0.2323 29658TIP3 H145548 5.404 4.880 4.144 0.8003 0.7785 0.7614 29658TIP3 H245549 5.339 4.989 4.060 0.3358 -0.1182 -0.0677 29659TIP3 OH245550 2.917 0.439 10.962 0.1650 -0.5760 0.1307 29659TIP3 H145551 2.862 0.480 10.896 -0.3740 -2.0016 -0.3583 29659TIP3 H245552 3.003 0.480 10.951 0.7542 -2.3162 -3.0563 29660TIP3 OH245553 9.809 0.680 12.398 -0.4147 -0.1603 0.1333 29660TIP3 H145554 9.772 0.605 12.353 0.3637 0.0200 -0.8460 29660TIP3 H245555 9.901 0.656 12.413 0.1049 0.9407 -1.0624 29661TIP3 OH245556 10.879 7.479 11.822 -0.1172 -0.0765 0.5682 29661TIP3 H145557 10.866 7.568 11.790 0.2505 -0.2961 -0.2423 29661TIP3 H245558 10.810 7.465 11.885 -0.9276 0.3663 -0.2001 29662TIP3 OH245559 9.175 6.709 2.902 0.0179 0.3485 0.2277 29662TIP3 H145560 9.198 6.684 2.813 0.8868 1.1875 0.2075 29662TIP3 H245561 9.256 6.698 2.952 -0.4467 -0.0611 0.9133 29663TIP3 OH245562 10.610 10.399 1.505 0.5592 -0.4517 0.0713 29663TIP3 H145563 10.649 10.487 1.500 -0.1664 -0.0261 1.3766 29663TIP3 H245564 10.518 10.412 1.485 -0.0091 -0.5139 2.3591 29664TIP3 OH245565 9.100 9.438 13.050 -0.6801 -0.7304 0.0316 29664TIP3 H145566 9.092 9.479 12.964 -0.0381 0.3321 0.4532 29664TIP3 H245567 9.176 9.381 13.043 0.6594 0.9317 0.4581 29665TIP3 OH245568 6.370 2.636 11.711 -0.2355 0.7865 -0.3006 29665TIP3 H145569 6.419 2.712 11.742 -0.0390 1.4411 -2.1148 29665TIP3 H245570 6.294 2.673 11.666 -1.1810 -0.1559 0.4828 29666TIP3 OH245571 3.867 7.823 13.277 -0.1387 -0.0029 0.2624 29666TIP3 H145572 3.821 7.904 13.297 -0.7586 -0.2563 -0.1198 29666TIP3 H245573 3.925 7.846 13.204 -1.9537 -0.4204 -1.3930 29667TIP3 OH245574 1.762 0.603 3.926 0.0308 0.1209 -0.2347 29667TIP3 H145575 1.779 0.520 3.882 -0.7614 -0.4997 0.5926 29667TIP3 H245576 1.678 0.590 3.971 -0.5277 1.6390 -0.7557 29668TIP3 OH245577 8.066 1.489 4.259 0.1532 -0.4081 0.1638 29668TIP3 H145578 7.982 1.445 4.277 1.1513 -2.2010 0.7346 29668TIP3 H245579 8.042 1.580 4.244 -1.8565 -0.7742 0.7536 29669TIP3 OH245580 3.364 0.525 1.329 -0.0395 -0.0387 -0.0922 29669TIP3 H145581 3.359 0.581 1.251 0.8357 -0.3993 -0.4191 29669TIP3 H245582 3.415 0.449 1.301 -1.5242 -1.1928 0.2401 29670TIP3 OH245583 7.854 5.130 4.333 -0.7059 0.1707 -0.1136 29670TIP3 H145584 7.932 5.185 4.343 -0.1532 -0.6331 0.0812 29670TIP3 H245585 7.804 5.146 4.413 -0.4390 0.2280 0.0463 29671TIP3 OH245586 0.252 3.028 3.716 -0.2978 -0.0820 0.1705 29671TIP3 H145587 0.335 3.008 3.758 0.0545 0.2177 -0.3814 29671TIP3 H245588 0.194 2.956 3.743 0.5831 -1.1710 -0.7534 29672TIP3 OH245589 10.908 1.676 12.109 0.4582 0.4534 -0.3383 29672TIP3 H145590 10.826 1.698 12.064 1.8405 2.1092 -2.1981 29672TIP3 H245591 10.954 1.759 12.118 1.8052 -0.3796 1.0232 29673TIP3 OH245592 2.558 11.266 3.166 -0.0440 -0.2633 0.2318 29673TIP3 H145593 2.478 11.221 3.138 0.3657 -0.9011 0.0564 29673TIP3 H245594 2.530 11.355 3.187 -0.3149 0.4072 -2.6110 29674TIP3 OH245595 4.136 11.450 3.042 0.4372 0.0535 0.1308 29674TIP3 H145596 4.225 11.450 3.006 -0.3530 -0.2270 -1.9686 29674TIP3 H245597 4.084 11.400 2.978 -1.6362 1.9470 0.2111 29675TIP3 OH245598 0.214 7.129 10.613 0.1604 -0.0760 0.4688 29675TIP3 H145599 0.195 7.219 10.637 1.3454 0.9567 -2.1526 29675TIP3 H245600 0.133 7.096 10.575 -0.3301 -0.2306 1.5987 29676TIP3 OH245601 5.035 4.679 1.525 0.3131 0.7442 -0.0701 29676TIP3 H145602 5.028 4.623 1.602 -2.3470 0.5237 -0.3764 29676TIP3 H245603 5.084 4.625 1.462 1.9370 0.6771 1.1840 29677TIP3 OH245604 8.973 2.294 2.006 0.6809 0.5602 -0.3002 29677TIP3 H145605 8.910 2.294 1.934 -1.4951 -0.8969 1.4815 29677TIP3 H245606 8.938 2.358 2.068 1.3089 0.2042 0.4400 29678TIP3 OH245607 9.913 2.923 13.547 -0.1824 -0.1743 -0.1879 29678TIP3 H145608 9.853 2.886 13.483 0.1834 2.0274 -1.9234 29678TIP3 H245609 9.978 2.971 13.495 2.5575 -1.6204 1.6471 29679TIP3 OH245610 10.838 8.427 1.737 0.3779 -0.1258 -0.1951 29679TIP3 H145611 10.807 8.501 1.788 1.5520 1.1661 -1.2796 29679TIP3 H245612 10.778 8.421 1.663 -0.6055 -1.2442 0.6466 29680TIP3 OH245613 10.027 3.104 2.886 0.1105 0.6690 0.0939 29680TIP3 H145614 10.085 3.177 2.908 -0.3730 1.2218 -0.3949 29680TIP3 H245615 9.952 3.146 2.842 -0.2152 -0.1169 -0.1246 29681TIP3 OH245616 6.865 4.785 10.172 0.7320 -0.5098 -0.3320 29681TIP3 H145617 6.799 4.716 10.166 1.0269 -0.9301 0.8988 29681TIP3 H245618 6.848 4.841 10.096 -2.2018 0.4334 0.8611 29682TIP3 OH245619 1.544 3.137 13.016 1.0968 -0.3174 0.2417 29682TIP3 H145620 1.552 3.165 13.107 2.3561 0.6122 -0.1258 29682TIP3 H245621 1.630 3.102 12.993 0.6932 -0.8535 -0.4959 29683TIP3 OH245622 1.908 5.244 12.333 -0.3168 -0.2065 -0.1998 29683TIP3 H145623 1.851 5.231 12.409 0.0834 -0.5244 0.0490 29683TIP3 H245624 1.947 5.158 12.317 1.1376 0.2814 0.4847 29684TIP3 OH245625 2.483 6.953 13.114 -0.2524 -0.0014 -0.2634 29684TIP3 H145626 2.434 6.917 13.040 -1.6982 2.2440 -0.4996 29684TIP3 H245627 2.459 7.046 13.116 1.2188 0.4157 1.8889 29685TIP3 OH245628 1.687 5.584 10.870 0.3139 -0.6974 -0.3006 29685TIP3 H145629 1.758 5.522 10.855 -0.6008 -2.8576 3.0197 29685TIP3 H245630 1.607 5.536 10.847 -0.5645 -1.7394 4.0271 29686TIP3 OH245631 3.012 2.772 2.021 0.0179 -0.1518 0.2508 29686TIP3 H145632 2.988 2.782 1.929 1.0062 -0.0767 -0.0155 29686TIP3 H245633 3.089 2.715 2.019 0.2118 0.0747 1.0045 29687TIP3 OH245634 2.116 9.288 4.229 0.5547 -0.4597 -0.3815 29687TIP3 H145635 2.086 9.345 4.158 -1.8640 0.7710 1.4583 29687TIP3 H245636 2.178 9.341 4.278 0.8421 -0.6433 -0.5450 29688TIP3 OH245637 4.736 3.170 2.138 0.3169 -0.0784 -0.1329 29688TIP3 H145638 4.672 3.128 2.196 1.6862 -1.0829 0.6941 29688TIP3 H245639 4.693 3.252 2.112 -1.0582 -0.4315 0.8730 29689TIP3 OH245640 11.089 5.700 3.960 0.0443 1.1092 -0.1995 29689TIP3 H145641 11.075 5.795 3.958 1.0911 1.4117 2.2827 29689TIP3 H245642 11.001 5.663 3.956 -0.3154 2.0114 -3.1584 29690TIP3 OH245643 4.132 7.121 1.529 -0.1024 0.5148 0.2000 29690TIP3 H145644 4.170 7.171 1.601 0.5346 0.5821 -0.1748 29690TIP3 H245645 4.104 7.038 1.569 -1.4987 1.2831 0.8999 29691TIP3 OH245646 0.554 4.002 3.282 -0.0145 -0.1215 -0.4623 29691TIP3 H145647 0.533 3.997 3.375 -1.0634 1.7296 -0.5382 29691TIP3 H245648 0.514 4.084 3.253 -0.1585 -0.8971 -2.6668 29692TIP3 OH245649 1.889 7.182 10.315 0.2087 -0.5255 -0.2444 29692TIP3 H145650 1.918 7.205 10.403 -0.4075 -2.2542 0.4459 29692TIP3 H245651 1.856 7.093 10.322 -1.6203 -0.0581 -1.8130 29693TIP3 OH245652 11.146 5.354 2.885 0.4508 0.1247 0.0500 29693TIP3 H145653 11.167 5.310 2.802 1.9671 -0.1811 0.5796 29693TIP3 H245654 11.207 5.317 2.948 -1.0485 -0.0455 1.4587 29694TIP3 OH245655 9.575 5.479 4.459 -0.2160 0.3891 -0.6130 29694TIP3 H145656 9.655 5.507 4.504 2.2256 -2.9322 -2.4925 29694TIP3 H245657 9.531 5.422 4.523 1.0648 -0.9432 -0.8575 29695TIP3 OH245658 11.193 0.309 3.979 -0.0932 0.0452 -0.3837 29695TIP3 H145659 11.167 0.280 4.066 -0.4469 0.7616 -0.2409 29695TIP3 H245660 11.146 0.252 3.919 0.2600 -0.5444 -0.1068 29696TIP3 OH245661 3.491 4.925 3.112 -0.3158 -0.2652 0.8645 29696TIP3 H145662 3.540 4.846 3.138 0.2898 -0.5392 -0.9768 29696TIP3 H245663 3.407 4.917 3.157 -0.1484 -1.8250 0.9498 29697TIP3 OH245664 10.405 6.632 1.322 -0.5374 0.4834 -0.1549 29697TIP3 H145665 10.428 6.725 1.327 -1.4676 0.7275 -0.2383 29697TIP3 H245666 10.362 6.614 1.406 0.9517 -0.2512 0.4687 29698TIP3 OH245667 2.048 4.213 13.311 -0.4820 -0.3066 -0.7317 29698TIP3 H145668 1.976 4.151 13.326 -1.0890 -0.3207 -3.2512 29698TIP3 H245669 2.126 4.167 13.341 -1.2339 -1.2587 -0.1712 29699TIP3 OH245670 2.705 11.118 1.806 -0.0402 -0.0656 -0.0801 29699TIP3 H145671 2.646 11.045 1.784 0.5131 -0.2941 -0.8763 29699TIP3 H245672 2.792 11.079 1.804 0.2636 0.6272 -0.5608 29700TIP3 OH245673 4.094 1.040 3.256 0.3579 -0.0807 -0.1309 29700TIP3 H145674 4.092 0.957 3.209 0.0251 -1.0252 1.4853 29700TIP3 H245675 4.178 1.040 3.301 -0.2656 -0.2380 1.0556 29701TIP3 OH245676 7.488 9.156 12.476 0.3330 -0.1067 0.1876 29701TIP3 H145677 7.560 9.140 12.537 2.3317 1.1416 -1.6930 29701TIP3 H245678 7.486 9.251 12.466 1.3741 -0.2683 -2.9714 29702TIP3 OH245679 10.573 7.558 9.582 -0.4725 -0.3399 0.2772 29702TIP3 H145680 10.648 7.614 9.559 -1.1527 1.5289 2.2950 29702TIP3 H245681 10.608 7.495 9.644 -0.2300 -0.5700 -0.0876 29703TIP3 OH245682 0.101 7.795 2.659 -0.5339 -0.0498 -0.4610 29703TIP3 H145683 0.112 7.862 2.591 1.4030 1.1944 0.9923 29703TIP3 H245684 0.187 7.755 2.668 -1.0869 -1.1022 0.3547 29704TIP3 OH245685 4.572 2.310 1.484 -0.3144 -0.1839 0.2951 29704TIP3 H145686 4.554 2.251 1.556 -0.7864 -0.2106 0.1534 29704TIP3 H245687 4.661 2.341 1.501 -1.2706 1.7583 2.2703 29705TIP3 OH245688 10.727 7.270 5.037 0.1641 0.2898 -0.1328 29705TIP3 H145689 10.682 7.203 5.090 -1.8007 1.1512 -0.6201 29705TIP3 H245690 10.820 7.257 5.057 -0.2295 -1.7979 0.6976 29706TIP3 OH245691 2.070 6.227 10.049 0.2150 0.3336 0.5539 29706TIP3 H145692 2.058 6.321 10.038 1.0794 0.3015 -0.9551 29706TIP3 H245693 2.152 6.218 10.096 -0.0022 0.3315 0.9366 29707TIP3 OH245694 3.245 10.436 2.378 -0.0945 -0.0049 0.1760 29707TIP3 H145695 3.310 10.367 2.364 1.9889 1.9013 -0.0465 29707TIP3 H245696 3.266 10.472 2.464 -1.2012 0.3267 0.3244 29708TIP3 OH245697 10.540 9.167 3.078 0.0854 -0.7217 0.1405 29708TIP3 H145698 10.554 9.262 3.073 0.2361 -0.7695 -0.3635 29708TIP3 H245699 10.501 9.144 2.994 -0.1859 -1.0687 0.3606 29709TIP3 OH245700 8.830 6.404 11.654 -0.3982 -0.2942 0.0733 29709TIP3 H145701 8.901 6.373 11.711 1.0614 -0.5394 -1.7660 29709TIP3 H245702 8.845 6.498 11.646 0.0226 -0.4125 -0.6614 29710TIP3 OH245703 1.051 8.968 5.876 0.3896 0.4751 -0.2182 29710TIP3 H145704 1.083 8.880 5.898 0.1358 0.1275 -1.1844 29710TIP3 H245705 1.109 9.027 5.925 2.0229 -0.1620 -1.2721 29711TIP3 OH245706 9.522 6.944 2.923 -0.9649 -0.5733 -0.0172 29711TIP3 H145707 9.478 7.005 2.982 0.5866 -1.6302 2.3699 29711TIP3 H245708 9.604 6.988 2.901 -2.1385 0.4710 -2.7506 29712TIP3 OH245709 4.899 2.148 0.356 0.4029 -0.4437 0.6827 29712TIP3 H145710 4.856 2.079 0.407 -1.7863 0.7660 0.5844 29712TIP3 H245711 4.901 2.114 0.267 1.3158 -1.2301 0.9799 29713TIP3 OH245712 2.662 10.169 3.620 -0.3604 -0.1716 -0.2515 29713TIP3 H145713 2.745 10.214 3.634 0.1329 -0.9847 -0.5013 29713TIP3 H245714 2.665 10.095 3.681 0.0726 -1.4629 -1.7697 29714TIP3 OH245715 6.538 5.015 4.426 -0.3364 0.0568 -0.2802 29714TIP3 H145716 6.513 4.938 4.478 -1.6693 0.5428 -0.1605 29714TIP3 H245717 6.611 5.054 4.473 -0.0825 -0.7629 0.0198 29715TIP3 OH245718 11.328 5.774 12.525 -0.2170 0.4093 0.1063 29715TIP3 H145719 11.330 5.865 12.497 -1.7192 0.4507 0.0587 29715TIP3 H245720 11.409 5.762 12.576 1.0176 1.1788 -1.5811 29716TIP3 OH245721 0.157 7.648 10.991 1.0003 -0.2480 0.3498 29716TIP3 H145722 0.214 7.725 10.994 -0.0053 0.5114 2.6566 29716TIP3 H245723 0.081 7.678 10.941 1.6737 -0.5849 -0.9108 29717TIP3 OH245724 0.305 9.641 3.744 0.3511 0.4077 0.1459 29717TIP3 H145725 0.302 9.568 3.682 0.1069 -0.7501 1.4837 29717TIP3 H245726 0.217 9.680 3.740 1.3941 2.9387 -3.1279 29718TIP3 OH245727 4.995 6.089 0.298 -0.2746 -0.5330 -0.8947 29718TIP3 H145728 5.029 6.121 0.215 1.0448 1.0164 0.1743 29718TIP3 H245729 5.046 6.011 0.316 1.8050 0.9444 -0.0279 29719TIP3 OH245730 4.198 9.026 1.163 -0.0328 0.0973 -0.2222 29719TIP3 H145731 4.270 8.985 1.210 0.3255 1.6936 0.7197 29719TIP3 H245732 4.122 8.970 1.181 0.6568 -0.7701 0.0339 29720TIP3 OH245733 3.311 6.738 1.239 0.7672 0.1503 -0.4112 29720TIP3 H145734 3.391 6.729 1.292 0.1619 -2.0413 0.2543 29720TIP3 H245735 3.325 6.817 1.187 1.8235 1.8745 2.3000 29721TIP3 OH245736 6.433 6.677 2.605 0.4515 -0.0788 0.1964 29721TIP3 H145737 6.479 6.594 2.618 0.7812 0.2242 1.0639 29721TIP3 H245738 6.347 6.652 2.572 0.3396 -0.8096 1.0086 29722TIP3 OH245739 6.571 3.403 1.116 0.1978 -0.4766 -0.4462 29722TIP3 H145740 6.615 3.483 1.145 0.2319 0.0451 -1.8387 29722TIP3 H245741 6.534 3.366 1.196 -2.3587 2.4921 -0.0414 29723TIP3 OH245742 8.849 8.005 4.465 -0.0965 0.2376 0.0702 29723TIP3 H145743 8.801 8.015 4.547 0.5964 -1.5459 0.7381 29723TIP3 H245744 8.932 7.965 4.490 1.1307 1.8182 -1.2499 29724TIP3 OH245745 8.086 5.988 3.772 0.0006 -0.2239 -0.0380 29724TIP3 H145746 8.035 5.907 3.762 0.0554 -0.1406 -1.0964 29724TIP3 H245747 8.045 6.050 3.712 -0.1369 0.5967 0.8820 29725TIP3 OH245748 8.961 7.759 1.041 -0.3248 0.8786 -0.3075 29725TIP3 H145749 9.050 7.771 1.076 -0.2773 0.8218 -0.4070 29725TIP3 H245750 8.966 7.677 0.993 -0.2094 1.2976 -1.0209 29726TIP3 OH245751 3.911 6.754 3.486 0.6132 0.2227 0.3087 29726TIP3 H145752 4.005 6.748 3.469 0.6376 1.5916 -0.1520 29726TIP3 H245753 3.899 6.841 3.522 -0.5452 0.2421 -0.0856 29727TIP3 OH245754 4.877 8.222 3.099 0.3599 0.3764 0.1095 29727TIP3 H145755 4.901 8.165 3.173 -0.4119 0.1495 0.1962 29727TIP3 H245756 4.795 8.264 3.127 1.1639 1.9134 0.2421 29728TIP3 OH245757 9.797 6.866 12.833 -0.6272 0.0653 0.0840 29728TIP3 H145758 9.749 6.928 12.888 0.1885 1.1258 -0.3778 29728TIP3 H245759 9.866 6.833 12.890 0.6089 1.6350 -0.4302 29729TIP3 OH245760 2.830 5.076 3.980 -0.5382 0.1444 -0.2020 29729TIP3 H145761 2.857 4.985 3.987 -1.0056 -0.0943 -1.3403 29729TIP3 H245762 2.739 5.077 4.011 0.0394 0.5788 1.6116 29730TIP3 OH245763 1.893 2.986 5.246 -0.5561 -0.0066 1.2103 29730TIP3 H145764 1.845 2.905 5.229 -1.3563 0.7530 -0.3601 29730TIP3 H245765 1.968 2.958 5.298 0.6063 -2.2185 -1.3806 29731TIP3 OH245766 8.762 8.597 12.505 0.0417 -0.3738 -0.0454 29731TIP3 H145767 8.715 8.549 12.438 2.0651 0.0064 -1.8328 29731TIP3 H245768 8.786 8.680 12.464 1.6817 -0.2834 0.9877 29732TIP3 OH245769 5.362 8.259 11.592 -0.1200 0.1369 0.1790 29732TIP3 H145770 5.327 8.260 11.503 -1.7056 0.5119 0.7733 29732TIP3 H245771 5.397 8.170 11.603 -1.7250 -0.5797 -0.1839 29733TIP3 OH245772 2.370 3.730 9.495 0.7482 0.1079 0.0954 29733TIP3 H145773 2.439 3.755 9.434 0.0353 -1.5858 -1.5023 29733TIP3 H245774 2.291 3.725 9.442 0.0982 -1.4470 1.1128 29734TIP3 OH245775 9.490 3.906 11.150 -0.5310 0.0939 0.0198 29734TIP3 H145776 9.433 3.829 11.157 1.3697 -1.4009 -0.0842 29734TIP3 H245777 9.531 3.914 11.236 0.6008 -0.0925 -0.4930 29735TIP3 OH245778 7.667 5.652 4.813 -0.3788 -0.0282 -0.5909 29735TIP3 H145779 7.701 5.563 4.808 -1.5528 -0.5983 0.8554 29735TIP3 H245780 7.739 5.707 4.780 1.3471 -1.2971 0.8178 29736TIP3 OH245781 3.531 8.962 1.923 -0.0220 0.0433 1.0156 29736TIP3 H145782 3.595 8.896 1.897 0.1060 0.5614 -0.0473 29736TIP3 H245783 3.473 8.971 1.847 -0.9852 0.0366 1.7264 29737TIP3 OH245784 0.337 2.559 0.192 0.0414 0.1914 0.1697 29737TIP3 H145785 0.374 2.579 0.106 0.8009 0.4441 0.5481 29737TIP3 H245786 0.248 2.529 0.173 0.1996 0.2403 -0.7036 29738TIP3 OH245787 1.507 9.058 3.431 -0.5797 0.1034 0.9440 29738TIP3 H145788 1.495 9.019 3.344 1.4269 -1.1247 1.1732 29738TIP3 H245789 1.422 9.099 3.450 -1.2707 -0.1330 -1.3050 29739TIP3 OH245790 8.336 4.777 2.115 0.3610 0.2513 -0.3592 29739TIP3 H145791 8.260 4.720 2.117 -0.0264 0.7693 -0.0423 29739TIP3 H245792 8.372 4.773 2.204 3.1711 -3.1997 -1.4262 29740TIP3 OH245793 6.583 0.043 12.610 0.7809 -0.3067 0.0221 29740TIP3 H145794 6.664 0.002 12.582 0.2308 -1.3341 -0.1043 29740TIP3 H245795 6.515 -0.003 12.561 0.1839 1.2078 -0.6317 29741TIP3 OH245796 9.101 6.964 1.109 -0.1666 -0.3268 -0.2005 29741TIP3 H145797 9.139 6.898 1.051 0.1764 0.0074 -0.3623 29741TIP3 H245798 9.011 6.973 1.079 -0.3929 -1.1599 0.2166 29742TIP3 OH245799 6.990 4.473 9.046 0.2083 -0.0807 0.5693 29742TIP3 H145800 7.018 4.435 9.129 1.5946 -0.5105 -0.0741 29742TIP3 H245801 7.070 4.487 8.997 -0.6607 -1.1410 -1.2666 29743TIP3 OH245802 7.095 10.364 10.225 0.3622 0.3008 0.5027 29743TIP3 H145803 7.148 10.296 10.183 1.6829 0.2221 2.1812 29743TIP3 H245804 7.031 10.316 10.278 -0.5712 0.4043 -0.4808 29744TIP3 OH245805 7.971 8.139 4.528 -0.0752 -0.3536 -0.0204 29744TIP3 H145806 7.973 8.100 4.615 -1.0447 -1.2884 -0.3916 29744TIP3 H245807 8.063 8.159 4.509 0.0519 0.6850 1.5495 29745TIP3 OH245808 11.047 4.585 12.967 1.0952 -0.4613 0.1285 29745TIP3 H145809 11.002 4.647 13.024 2.0336 -1.2732 1.8091 29745TIP3 H245810 10.976 4.537 12.923 0.3139 2.2722 -1.8863 29746TIP3 OH245811 3.640 4.444 13.092 0.0156 0.1861 0.7647 29746TIP3 H145812 3.612 4.528 13.128 -0.3906 0.9404 -1.1807 29746TIP3 H245813 3.587 4.378 13.138 -2.0958 1.2696 -0.0100 29747TIP3 OH245814 10.101 2.236 0.647 0.3893 -0.4834 0.0096 29747TIP3 H145815 10.132 2.208 0.561 1.3937 0.0522 0.1872 29747TIP3 H245816 10.149 2.181 0.709 0.3665 -0.2204 0.2626 29748TIP3 OH245817 3.105 10.413 3.271 -0.1946 0.6565 0.1957 29748TIP3 H145818 3.156 10.480 3.224 0.7327 0.7821 1.3539 29748TIP3 H245819 3.148 10.405 3.356 -1.8791 0.4723 1.0706 29749TIP3 OH245820 3.025 8.935 9.537 -0.1314 -0.0215 -0.5414 29749TIP3 H145821 3.058 8.859 9.489 0.4280 0.3664 -0.7894 29749TIP3 H245822 2.933 8.941 9.513 -0.7453 -1.8640 1.1316 29750TIP3 OH245823 4.874 0.896 12.729 0.2091 0.1021 -0.7358 29750TIP3 H145824 4.922 0.978 12.723 2.2709 -0.7175 2.2076 29750TIP3 H245825 4.892 0.851 12.646 1.6177 1.3388 -1.1308 29751TIP3 OH245826 0.475 8.803 2.645 -0.5097 0.1180 -0.0273 29751TIP3 H145827 0.525 8.757 2.713 -1.5069 -1.8612 -0.5592 29751TIP3 H245828 0.507 8.766 2.563 0.1485 1.9465 -0.6223 29752TIP3 OH245829 11.183 9.978 1.229 -0.0010 0.6257 0.1274 29752TIP3 H145830 11.210 9.887 1.222 -0.7738 0.3426 0.7024 29752TIP3 H245831 11.264 10.028 1.218 0.4010 -0.1186 -0.3692 29753TIP3 OH245832 1.112 3.170 0.843 -0.0665 -0.4419 -0.0825 29753TIP3 H145833 1.144 3.082 0.863 2.2363 0.6411 1.4491 29753TIP3 H245834 1.188 3.214 0.804 -1.2317 0.8241 -1.0038 29754TIP3 OH245835 5.337 2.656 0.445 -0.1333 0.1478 0.4585 29754TIP3 H145836 5.341 2.563 0.468 0.7651 0.6925 2.7314 29754TIP3 H245837 5.244 2.675 0.437 -0.3341 -0.8700 0.2791 29755TIP3 OH245838 2.663 0.951 2.403 0.0417 -0.4721 0.3983 29755TIP3 H145839 2.587 0.979 2.454 -1.7596 -1.2454 -1.6879 29755TIP3 H245840 2.704 1.032 2.374 -0.2013 -0.0329 1.2477 29756TIP3 OH245841 1.976 7.605 1.483 0.2083 -0.1979 0.4037 29756TIP3 H145842 1.933 7.663 1.420 -0.4767 0.5560 1.5497 29756TIP3 H245843 2.061 7.645 1.499 1.2104 -1.4154 -1.4657 29757TIP3 OH245844 3.704 7.321 5.045 -0.0431 0.0954 -0.1207 29757TIP3 H145845 3.766 7.253 5.071 0.1164 -0.1574 -1.1489 29757TIP3 H245846 3.679 7.362 5.128 -1.0009 -1.9161 0.6558 29758TIP3 OH245847 11.106 10.139 10.926 -0.1790 -0.5544 0.1031 29758TIP3 H145848 11.010 10.141 10.928 -0.1644 0.4963 0.6600 29758TIP3 H245849 11.128 10.098 10.843 -1.1087 0.2534 -0.5522 29759TIP3 OH245850 7.240 0.975 11.682 0.3429 0.5619 0.4986 29759TIP3 H145851 7.236 1.000 11.775 1.1691 -1.9485 1.3089 29759TIP3 H245852 7.148 0.973 11.654 0.0676 1.1948 1.3075 29760TIP3 OH245853 8.962 2.675 12.032 0.1941 0.0716 -0.1475 29760TIP3 H145854 8.957 2.721 12.116 0.0078 0.1301 -0.1910 29760TIP3 H245855 9.050 2.695 11.999 -0.3365 1.4511 -0.7725 29761TIP3 OH245856 8.171 11.493 3.169 0.0713 -0.4063 -0.2274 29761TIP3 H145857 8.077 11.498 3.153 0.4323 -1.3358 -3.2781 29761TIP3 H245858 8.208 11.561 3.113 1.2287 -0.0611 0.9346 29762TIP3 OH245859 9.489 0.514 0.186 -0.8173 -0.3332 0.4931 29762TIP3 H145860 9.480 0.473 0.100 -3.3703 2.6407 -0.8485 29762TIP3 H245861 9.417 0.479 0.237 -0.4247 -0.6903 0.8089 29763TIP3 OH245862 3.705 4.662 0.371 -0.2680 0.1725 0.2897 29763TIP3 H145863 3.621 4.691 0.406 0.1063 -1.4564 2.8461 29763TIP3 H245864 3.769 4.686 0.438 0.9038 -0.9002 -0.3874 29764TIP3 OH245865 4.613 7.265 13.190 -0.0316 -0.3812 -0.0039 29764TIP3 H145866 4.587 7.253 13.281 0.7473 -0.0077 0.2786 29764TIP3 H245867 4.702 7.231 13.186 0.0120 -0.2107 -0.5873 29765TIP3 OH245868 1.402 0.356 0.773 0.5127 0.1488 -0.0321 29765TIP3 H145869 1.457 0.289 0.815 -0.5159 -0.1139 0.9585 29765TIP3 H245870 1.353 0.308 0.706 0.2038 0.0070 0.2872 29766TIP3 OH245871 1.021 2.622 5.089 0.7351 -0.5036 -0.0406 29766TIP3 H145872 1.005 2.705 5.043 1.8524 0.6198 1.4689 29766TIP3 H245873 1.114 2.605 5.074 0.8092 -0.7927 0.7239 29767TIP3 OH245874 11.258 8.071 3.017 -0.3038 0.1610 -0.6646 29767TIP3 H145875 11.198 8.023 3.074 1.8234 -2.5698 -0.5218 29767TIP3 H245876 11.227 8.161 3.019 -2.1272 -0.4268 2.3447 29768TIP3 OH245877 0.185 8.723 0.112 -0.1035 0.3397 0.1283 29768TIP3 H145878 0.242 8.786 0.068 -0.5380 0.1127 -0.8109 29768TIP3 H245879 0.235 8.641 0.111 0.7781 0.8024 2.0352 29769TIP3 OH245880 9.363 8.278 1.766 0.2520 0.1594 -0.3067 29769TIP3 H145881 9.386 8.203 1.712 0.4694 -1.5356 1.9719 29769TIP3 H245882 9.291 8.247 1.821 -0.9673 2.2717 -0.5736 29770TIP3 OH245883 2.993 7.510 3.164 0.1537 -0.8388 0.5835 29770TIP3 H145884 2.901 7.518 3.189 0.2564 -0.4588 0.8443 29770TIP3 H245885 2.999 7.556 3.080 0.2846 -0.0863 0.9981 29771TIP3 OH245886 3.633 10.069 1.237 -0.2729 -0.6598 -0.3063 29771TIP3 H145887 3.667 10.143 1.287 -1.8269 0.7471 -1.2427 29771TIP3 H245888 3.637 9.995 1.298 2.5864 -0.2025 0.2226 29772TIP3 OH245889 0.560 4.933 4.358 0.0758 -0.0422 0.1209 29772TIP3 H145890 0.479 4.903 4.317 -1.4567 0.8857 2.2745 29772TIP3 H245891 0.560 5.028 4.345 0.7010 -0.0028 0.3477 29773TIP3 OH245892 0.336 9.187 4.104 0.6279 -0.1840 -0.3791 29773TIP3 H145893 0.269 9.255 4.098 0.2908 -0.0985 2.6675 29773TIP3 H245894 0.417 9.231 4.078 0.2252 1.1186 0.4412 29774TIP3 OH245895 3.710 10.359 10.872 0.8962 -0.2007 -0.2248 29774TIP3 H145896 3.727 10.445 10.835 2.4564 -0.0783 0.6927 29774TIP3 H245897 3.755 10.298 10.812 0.3946 -0.3234 -0.4817 29775TIP3 OH245898 1.704 4.520 11.381 -0.1449 -0.5454 -0.1722 29775TIP3 H145899 1.705 4.600 11.329 -2.6338 1.1719 2.1765 29775TIP3 H245900 1.624 4.475 11.353 -0.9416 -0.1198 1.3327 29776TIP3 OH245901 7.545 8.145 11.345 -0.6401 0.3217 0.1164 29776TIP3 H145902 7.562 8.175 11.256 0.6035 -2.5640 -0.7629 29776TIP3 H245903 7.542 8.049 11.338 -1.7164 0.0356 3.0014 29777TIP3 OH245904 5.608 10.414 3.556 -0.0296 0.4813 -0.2579 29777TIP3 H145905 5.586 10.430 3.464 0.4362 0.5247 -0.3661 29777TIP3 H245906 5.524 10.413 3.601 -0.1678 2.2106 -0.3970 29778TIP3 OH245907 10.751 11.624 10.232 0.2599 0.3071 -0.0356 29778TIP3 H145908 10.744 11.615 10.327 3.0441 -1.2812 0.1147 29778TIP3 H245909 10.676 11.574 10.198 -0.3231 0.2242 1.2963 29779TIP3 OH245910 9.113 5.604 2.234 0.3102 0.1514 -0.5052 29779TIP3 H145911 9.181 5.574 2.294 -0.2906 -0.6029 -0.1803 29779TIP3 H245912 9.060 5.526 2.217 -1.6413 1.1094 0.8004 29780TIP3 OH245913 10.208 2.739 4.814 -0.5742 -0.0026 -0.0236 29780TIP3 H145914 10.252 2.824 4.814 0.3798 -0.4951 -0.0648 29780TIP3 H245915 10.118 2.759 4.841 -0.9085 1.2935 -1.8792 29781TIP3 OH245916 0.540 1.130 9.347 0.3434 0.2151 0.3020 29781TIP3 H145917 0.479 1.198 9.374 2.0326 0.9900 2.5328 29781TIP3 H245918 0.539 1.132 9.252 -0.5570 2.5224 0.3056 29782TIP3 OH245919 0.560 5.960 12.971 0.1298 0.9308 -0.2600 29782TIP3 H145920 0.546 5.929 12.882 -2.3530 1.5885 -0.1879 29782TIP3 H245921 0.567 6.055 12.963 -0.4166 1.0222 0.2564 29783TIP3 OH245922 3.183 5.269 5.546 -1.2016 0.0260 -0.0138 29783TIP3 H145923 3.184 5.185 5.591 -1.1150 -0.6155 -1.1597 29783TIP3 H245924 3.261 5.315 5.578 -0.9236 -0.5794 0.1879 29784TIP3 OH245925 0.057 9.613 3.095 -0.4892 -0.0529 0.2435 29784TIP3 H145926 0.019 9.561 3.024 0.4359 0.2049 -0.4481 29784TIP3 H245927 0.151 9.605 3.084 -0.3294 0.1182 1.3559 29785TIP3 OH245928 2.302 1.704 12.789 0.7306 0.3948 -0.5234 29785TIP3 H145929 2.314 1.797 12.810 3.5542 -0.3101 1.6206 29785TIP3 H245930 2.368 1.686 12.722 -1.0474 0.2332 -2.3376 29786TIP3 OH245931 1.351 10.662 5.195 -0.3905 0.6753 0.4265 29786TIP3 H145932 1.332 10.753 5.170 0.7825 1.2444 1.5052 29786TIP3 H245933 1.284 10.640 5.259 -2.0530 -0.0318 -1.4506 29787TIP3 OH245934 10.911 7.289 2.355 0.5064 0.0959 0.1172 29787TIP3 H145935 10.933 7.359 2.416 -0.3145 0.0329 0.5029 29787TIP3 H245936 10.864 7.225 2.408 0.3086 -0.2402 -0.4536 29788TIP3 OH245937 3.921 5.369 3.238 -0.2164 -0.1317 -0.4684 29788TIP3 H145938 3.977 5.312 3.291 -0.1151 -1.7062 -2.1806 29788TIP3 H245939 3.982 5.423 3.188 -0.3125 1.4461 1.0509 29789TIP3 OH245940 8.884 11.432 11.599 -0.3942 -0.6256 0.2859 29789TIP3 H145941 8.975 11.405 11.615 -0.0519 -0.2839 -0.9728 29789TIP3 H245942 8.880 11.449 11.505 -1.9288 -1.2111 0.2213 29790TIP3 OH245943 9.208 1.770 0.836 0.5692 -0.1112 -0.1325 29790TIP3 H145944 9.149 1.711 0.883 2.4143 0.1196 2.7566 29790TIP3 H245945 9.172 1.858 0.853 0.3007 -0.1245 -0.6208 29791TIP3 OH245946 0.680 2.972 13.189 -0.1069 -0.0112 0.0982 29791TIP3 H145947 0.682 2.989 13.283 -1.3516 -0.7517 0.2740 29791TIP3 H245948 0.669 2.878 13.181 1.8579 -0.2150 -0.8269 29792TIP3 OH245949 11.082 4.961 1.725 -0.8206 0.1025 0.2944 29792TIP3 H145950 11.090 4.990 1.634 1.9092 -0.9275 0.1167 29792TIP3 H245951 11.144 5.015 1.773 1.6579 -2.7425 0.5573 29793TIP3 OH245952 9.577 8.001 4.207 0.0619 0.3397 0.3782 29793TIP3 H145953 9.662 7.979 4.245 -0.1720 0.7610 1.1690 29793TIP3 H245954 9.558 7.930 4.147 0.7713 0.0158 0.5302 29794TIP3 OH245955 1.198 4.898 0.837 0.0761 -0.1887 -0.0272 29794TIP3 H145956 1.270 4.961 0.833 -0.2859 0.2512 0.2798 29794TIP3 H245957 1.119 4.950 0.821 -0.1612 -0.6992 -0.5549 29795TIP3 OH245958 1.612 2.497 11.494 -0.5890 -0.2319 -0.2195 29795TIP3 H145959 1.656 2.548 11.427 0.4214 -0.6091 0.1288 29795TIP3 H245960 1.522 2.527 11.492 0.0192 1.7755 0.1685 29796TIP3 OH245961 9.732 1.501 11.601 -0.2585 0.1277 -0.2667 29796TIP3 H145962 9.694 1.418 11.574 -3.4849 0.7364 1.7857 29796TIP3 H245963 9.802 1.477 11.662 1.9573 -1.0106 -3.0275 29797TIP3 OH245964 4.030 10.343 12.672 -0.0726 -0.0890 -0.9551 29797TIP3 H145965 4.118 10.377 12.654 -0.4458 1.1523 -0.5727 29797TIP3 H245966 4.032 10.253 12.640 0.5387 0.7190 -3.4128 29798TIP3 OH245967 8.246 4.140 12.834 -0.0323 -0.5656 0.0822 29798TIP3 H145968 8.159 4.178 12.824 -0.0867 -0.7306 -0.0840 29798TIP3 H245969 8.306 4.210 12.807 -0.1907 -1.2042 -2.1391 29799TIP3 OH245970 7.284 6.354 13.308 -0.0503 -0.2560 0.2946 29799TIP3 H145971 7.333 6.273 13.296 1.1113 0.5433 -0.6357 29799TIP3 H245972 7.324 6.396 13.385 2.3585 1.4307 -1.6955 29800TIP3 OH245973 0.984 11.320 2.938 0.2528 0.0814 -0.2459 29800TIP3 H145974 0.919 11.328 3.008 1.6815 -0.5884 1.2274 29800TIP3 H245975 0.946 11.257 2.877 -1.7168 1.8531 -0.9362 29801TIP3 OH245976 5.779 6.371 4.192 -0.4136 -0.8295 0.2169 29801TIP3 H145977 5.821 6.292 4.226 -0.7434 -0.8438 0.6066 29801TIP3 H245978 5.808 6.377 4.101 -0.9740 -1.8141 -0.0383 29802TIP3 OH245979 3.534 5.963 4.684 0.0869 0.9267 0.1506 29802TIP3 H145980 3.544 5.868 4.681 1.3922 1.0529 -0.1192 29802TIP3 H245981 3.546 5.986 4.776 1.8116 0.9974 -0.0587 29803TIP3 OH245982 8.724 11.340 10.829 -0.4220 -0.2074 0.1474 29803TIP3 H145983 8.732 11.266 10.888 -0.4186 -1.8805 -1.8392 29803TIP3 H245984 8.813 11.372 10.816 -0.3559 -0.2396 0.5411 29804TIP3 OH245985 6.341 8.483 12.549 -0.0835 -0.2575 0.4092 29804TIP3 H145986 6.255 8.452 12.520 0.6165 -1.5864 -0.3644 29804TIP3 H245987 6.326 8.523 12.635 -1.9897 2.3909 -1.0038 29805TIP3 OH245988 0.978 9.558 10.870 -0.5661 -0.1994 -0.0410 29805TIP3 H145989 1.053 9.500 10.860 -0.4268 -0.3732 1.7017 29805TIP3 H245990 0.982 9.615 10.793 1.4158 -0.1360 0.0484 29806TIP3 OH245991 8.957 11.151 10.657 0.2273 0.1544 0.0273 29806TIP3 H145992 8.899 11.117 10.725 -0.6912 1.1281 -0.2650 29806TIP3 H245993 9.005 11.222 10.699 1.3631 -0.7369 0.3136 29807TIP3 OH245994 2.442 5.801 3.892 -0.5051 0.0990 0.0271 29807TIP3 H145995 2.518 5.744 3.878 -0.5484 0.5655 -2.5793 29807TIP3 H245996 2.369 5.740 3.902 -0.1931 -0.3184 -0.2006 29808TIP3 OH245997 5.420 2.273 2.139 0.5672 -0.2918 -0.1436 29808TIP3 H145998 5.415 2.366 2.114 0.7963 -0.3495 -0.4070 29808TIP3 H245999 5.512 2.250 2.127 0.3011 -0.8561 -1.2009 29809TIP3 OH246000 0.469 5.722 4.676 -0.0501 -0.4531 0.2008 29809TIP3 H146001 0.529 5.782 4.721 1.3364 -0.3649 -1.6589 29809TIP3 H246002 0.382 5.754 4.698 0.6299 1.3025 0.5167 29810TIP3 OH246003 6.881 9.708 0.278 0.1724 0.1255 -0.0981 29810TIP3 H146004 6.955 9.676 0.329 0.8871 0.5008 -0.8789 29810TIP3 H246005 6.919 9.735 0.195 -0.5605 2.0681 0.1558 29811TIP3 OH246006 0.157 7.738 0.377 0.4910 -0.2340 -0.2316 29811TIP3 H146007 0.121 7.706 0.459 -0.7426 1.3563 -0.0964 29811TIP3 H246008 0.251 7.746 0.393 0.5547 -1.7963 0.3504 29812TIP3 OH246009 10.302 6.374 11.303 -0.2759 -0.0031 0.1085 29812TIP3 H146010 10.393 6.347 11.293 -0.4124 -0.2697 -0.4650 29812TIP3 H246011 10.285 6.431 11.229 -1.2498 -1.8534 -1.1881 29813TIP3 OH246012 3.401 3.134 3.544 -0.3799 -0.4533 -0.3851 29813TIP3 H146013 3.440 3.221 3.542 0.0070 -0.6310 -1.6317 29813TIP3 H246014 3.351 3.128 3.463 0.4863 -1.7608 -0.8717 29814TIP3 OH246015 1.532 2.939 3.638 -0.3729 -0.0634 0.0928 29814TIP3 H146016 1.562 3.004 3.703 -1.0837 -0.9156 1.3288 29814TIP3 H246017 1.595 2.868 3.645 0.4204 0.4764 -1.2843 29815TIP3 OH246018 2.619 5.112 0.023 0.1926 0.2903 -0.3739 29815TIP3 H146019 2.529 5.100 0.054 -0.7165 0.5677 -2.7602 29815TIP3 H246020 2.650 5.023 0.003 0.3545 0.2269 0.1371 29816TIP3 OH246021 9.740 5.065 2.306 0.1396 -0.1455 0.2595 29816TIP3 H146022 9.702 5.085 2.220 0.7747 -0.7347 -0.1675 29816TIP3 H246023 9.833 5.089 2.297 0.4201 -1.1330 0.4662 29817TIP3 OH246024 9.175 6.261 1.229 -0.3542 0.5448 -0.1504 29817TIP3 H146025 9.136 6.317 1.296 -0.0417 -0.1567 0.6337 29817TIP3 H246026 9.153 6.172 1.256 1.4822 0.1354 0.1531 29818TIP3 OH246027 10.102 9.131 10.584 0.9794 -0.2546 0.3706 29818TIP3 H146028 10.012 9.142 10.551 0.8314 -1.1301 0.4758 29818TIP3 H246029 10.153 9.197 10.536 0.8851 -1.8574 -2.1000 29819TIP3 OH246030 11.516 2.204 2.805 -0.8276 -0.2065 0.0332 29819TIP3 H146031 11.598 2.253 2.790 -0.0327 -1.4362 0.2386 29819TIP3 H246032 11.447 2.271 2.798 0.2305 0.9930 0.5370 29820TIP3 OH246033 3.857 1.016 2.792 -0.7806 -0.1696 -0.0658 29820TIP3 H146034 3.924 0.968 2.743 -0.9874 0.2588 -0.7838 29820TIP3 H246035 3.846 0.966 2.873 -0.2472 -0.7489 -0.3422 29821TIP3 OH246036 1.730 4.399 13.037 0.1700 0.0080 0.1898 29821TIP3 H146037 1.709 4.375 12.947 1.8283 0.6662 -0.3924 29821TIP3 H246038 1.644 4.413 13.078 -0.7237 -2.4454 -0.6474 29822TIP3 OH246039 2.596 4.910 2.809 -0.0242 -0.5763 0.4994 29822TIP3 H146040 2.519 4.964 2.826 0.8625 1.4013 -1.3507 29822TIP3 H246041 2.622 4.878 2.895 -0.9503 1.4786 1.6235 29823TIP3 OH246042 4.477 1.719 12.221 0.4414 0.0883 -0.6885 29823TIP3 H146043 4.489 1.725 12.316 -1.2738 4.2170 -0.5126 29823TIP3 H246044 4.564 1.736 12.185 1.0461 -1.2225 0.0902 29824TIP3 OH246045 1.161 7.770 0.727 0.5225 0.3094 -0.2039 29824TIP3 H146046 1.207 7.850 0.751 0.6310 0.1910 -0.0187 29824TIP3 H246047 1.188 7.753 0.636 2.0779 -0.6016 0.3830 29825TIP3 OH246048 3.112 10.451 9.300 -0.0797 0.9631 -0.3737 29825TIP3 H146049 3.079 10.361 9.299 -0.6306 1.1677 -1.3534 29825TIP3 H246050 3.161 10.460 9.218 0.8792 1.2385 0.2096 29826TIP3 OH246051 2.298 10.043 1.101 0.5784 -0.5038 -0.3808 29826TIP3 H146052 2.367 10.095 1.144 0.6004 -0.0686 -0.9185 29826TIP3 H246053 2.302 10.071 1.010 0.5600 -1.4359 -0.6748 29827TIP3 OH246054 8.874 2.650 1.484 -0.0051 -0.4228 -0.0035 29827TIP3 H146055 8.873 2.640 1.579 0.4490 -0.9010 -0.0371 29827TIP3 H246056 8.961 2.617 1.459 0.7884 1.8313 -0.3694 29828TIP3 OH246057 10.251 6.122 1.781 0.4624 -0.5031 -0.2274 29828TIP3 H146058 10.313 6.051 1.769 -0.5282 -1.3768 -0.3797 29828TIP3 H246059 10.269 6.157 1.868 -0.1446 -2.0878 0.5748 29829TIP3 OH246060 7.504 8.538 3.885 -0.3733 -0.3570 0.7294 29829TIP3 H146061 7.515 8.625 3.924 1.8108 -0.3891 0.3305 29829TIP3 H246062 7.537 8.478 3.952 2.1689 -0.5022 -0.5109 29830TIP3 OH246063 11.353 6.387 12.455 -0.1428 0.4418 -0.5597 29830TIP3 H146064 11.413 6.436 12.511 0.3392 -1.1247 0.3657 29830TIP3 H246065 11.374 6.417 12.366 -1.2703 3.3558 0.0465 29831TIP3 OH246066 7.373 10.902 11.546 -0.6928 0.3237 -0.1393 29831TIP3 H146067 7.319 10.873 11.620 -0.9163 -0.8720 -0.7381 29831TIP3 H246068 7.369 10.997 11.548 -1.7673 0.2715 0.6085 29832TIP3 OH246069 4.451 9.636 2.877 0.3616 0.2729 -0.1509 29832TIP3 H146070 4.419 9.618 2.966 -1.0417 2.1646 -0.2030 29832TIP3 H246071 4.504 9.715 2.886 -1.2658 1.5530 -1.2030 29833TIP3 OH246072 6.882 8.684 4.351 -0.2705 -0.1381 -0.0490 29833TIP3 H146073 6.803 8.739 4.354 -0.2208 0.0018 -1.0646 29833TIP3 H246074 6.869 8.620 4.421 0.2453 1.9095 2.0750 29834TIP3 OH246075 5.523 8.860 11.674 0.3014 -0.4549 -0.2492 29834TIP3 H146076 5.479 8.942 11.699 0.6077 -0.7788 1.4752 29834TIP3 H246077 5.601 8.889 11.626 1.5357 0.4127 2.1343 29835TIP3 OH246078 2.809 5.723 13.196 0.2971 -0.6265 0.0337 29835TIP3 H146079 2.769 5.807 13.218 0.6928 -0.4620 0.1372 29835TIP3 H246080 2.865 5.742 13.121 -0.5524 -1.0525 -0.7234 29836TIP3 OH246081 10.931 9.993 1.556 0.0046 0.0612 0.6276 29836TIP3 H146082 10.999 9.960 1.615 -0.1096 0.0048 0.7261 29836TIP3 H246083 10.849 9.979 1.602 -0.1171 -0.3213 0.2997 29837TIP3 OH246084 11.072 9.127 11.627 0.0846 -0.0057 0.1572 29837TIP3 H146085 11.004 9.140 11.693 -1.3847 2.0953 -1.6231 29837TIP3 H246086 11.151 9.109 11.678 -0.9114 1.6986 2.5068 29838TIP3 OH246087 9.337 5.453 0.600 -0.4181 0.3104 0.1426 29838TIP3 H146088 9.390 5.392 0.651 1.2048 2.3013 1.0280 29838TIP3 H246089 9.276 5.490 0.663 0.0752 1.1339 0.1617 29839TIP3 OH246090 2.950 5.984 4.163 0.3511 0.1576 -0.1624 29839TIP3 H146091 2.991 5.898 4.149 0.6797 0.7782 -4.0881 29839TIP3 H246092 2.857 5.967 4.152 0.2454 0.0593 0.8070 29840TIP3 OH246093 8.732 2.793 2.715 0.2460 -0.0279 -0.2892 29840TIP3 H146094 8.748 2.818 2.806 2.5501 0.0490 -0.6338 29840TIP3 H246095 8.778 2.709 2.705 -1.1392 -0.7247 -1.0463 29841TIP3 OH246096 2.566 11.311 9.437 0.1837 0.4350 0.0178 29841TIP3 H146097 2.505 11.383 9.420 0.1067 0.6600 1.1851 29841TIP3 H246098 2.596 11.284 9.350 -0.6831 1.0962 -0.5021 29842TIP3 OH246099 10.958 4.872 3.099 -0.3158 -0.3981 0.0511 29842TIP3 H146100 10.958 4.808 3.028 -0.5405 -0.3667 0.0224 29842TIP3 H246101 10.872 4.914 3.094 0.3022 0.8336 -0.7482 29843TIP3 OH246102 7.226 1.210 3.449 0.3876 0.3275 -0.4291 29843TIP3 H146103 7.153 1.221 3.388 0.7925 -3.3397 -1.8617 29843TIP3 H246104 7.301 1.246 3.402 0.3437 -0.6440 -1.2933 29844TIP3 OH246105 4.195 4.353 9.898 0.1967 -0.5998 -0.2168 29844TIP3 H146106 4.110 4.346 9.943 0.0862 -2.5923 -0.6211 29844TIP3 H246107 4.258 4.320 9.961 0.5808 0.1927 -0.1812 29845TIP3 OH246108 10.552 6.724 2.069 0.3121 -0.5470 0.2168 29845TIP3 H146109 10.479 6.663 2.059 0.4305 -0.5008 -1.0517 29845TIP3 H246110 10.519 6.807 2.035 1.0837 -0.6364 -0.7849 29846TIP3 OH246111 2.015 2.395 12.686 0.3135 0.4871 -0.1524 29846TIP3 H146112 2.059 2.473 12.719 0.0529 1.1130 -1.2255 29846TIP3 H246113 2.001 2.340 12.764 -1.3954 2.4370 1.0187 29847TIP3 OH246114 0.253 0.302 0.524 0.1258 -0.2667 -0.1095 29847TIP3 H146115 0.311 0.294 0.600 0.0466 -1.0281 -0.1222 29847TIP3 H246116 0.222 0.212 0.508 0.2162 -0.1329 -1.1003 29848TIP3 OH246117 10.639 6.923 3.042 0.0578 0.5074 0.1979 29848TIP3 H146118 10.594 7.004 3.067 -2.2229 -0.2204 -1.2465 29848TIP3 H246119 10.631 6.867 3.120 -1.3194 0.5250 0.1052 29849TIP3 OH246120 0.599 4.158 4.515 -0.2994 0.5024 -0.3425 29849TIP3 H146121 0.638 4.088 4.567 0.4023 -0.5092 -2.1236 29849TIP3 H246122 0.511 4.126 4.494 -0.5069 0.8189 0.0181 29850TIP3 OH246123 9.301 4.675 1.470 -0.1313 0.5165 0.1179 29850TIP3 H146124 9.391 4.707 1.471 0.8100 -1.9017 1.7034 29850TIP3 H246125 9.274 4.683 1.378 1.7403 1.2078 -0.4169 29851TIP3 OH246126 6.189 2.583 3.481 0.3209 -0.0584 -0.5651 29851TIP3 H146127 6.273 2.623 3.499 1.0087 -2.2728 1.8414 29851TIP3 H246128 6.127 2.630 3.537 0.3279 0.2328 -0.7980 29852TIP3 OH246129 9.940 2.630 0.491 -0.0480 0.0598 0.1975 29852TIP3 H146130 9.955 2.535 0.490 2.0876 0.3111 1.4936 29852TIP3 H246131 10.011 2.666 0.438 0.4863 1.0242 1.5153 29853TIP3 OH246132 3.632 6.088 10.308 -0.2063 0.4808 0.4361 29853TIP3 H146133 3.651 6.007 10.354 -0.7141 -0.6105 -1.1790 29853TIP3 H246134 3.718 6.126 10.287 0.2096 -1.4587 -1.7983 29854TIP3 OH246135 2.568 8.255 4.465 0.9076 -0.3392 -0.7972 29854TIP3 H146136 2.565 8.347 4.439 0.0138 -0.3181 -0.6643 29854TIP3 H246137 2.513 8.251 4.543 0.2345 -1.1313 -1.2948 29855TIP3 OH246138 5.270 4.165 12.000 0.2668 -0.1956 -0.5614 29855TIP3 H146139 5.176 4.151 11.990 0.2754 -0.7285 0.0471 29855TIP3 H246140 5.304 4.163 11.911 -0.3991 0.8205 -0.8630 29856TIP3 OH246141 8.524 2.561 3.034 0.1376 -0.0260 -0.3350 29856TIP3 H146142 8.484 2.607 3.109 -3.7905 -2.9509 -0.3028 29856TIP3 H246143 8.450 2.542 2.976 1.7759 -3.9757 -1.4629 29857TIP3 OH246144 0.913 4.637 10.972 -0.4896 0.3228 -0.2168 29857TIP3 H146145 0.992 4.609 10.926 1.8668 2.9420 1.8700 29857TIP3 H246146 0.870 4.698 10.912 -0.0667 0.1115 -0.7425 29858TIP3 OH246147 9.638 11.620 0.773 -0.1391 -0.4417 -0.0683 29858TIP3 H146148 9.552 11.583 0.793 -0.6169 0.3306 -0.6170 29858TIP3 H246149 9.697 11.545 0.772 -1.1867 -1.3329 -1.8510 29859TIP3 OH246150 3.734 0.646 11.216 0.1100 0.1899 0.7169 29859TIP3 H146151 3.729 0.600 11.132 0.1917 0.8021 0.3757 29859TIP3 H246152 3.658 0.704 11.216 0.8698 1.2092 0.4544 29860TIP3 OH246153 2.238 7.506 4.258 0.3694 -0.9758 0.0275 29860TIP3 H146154 2.159 7.538 4.215 0.3551 -0.4276 0.4550 29860TIP3 H246155 2.223 7.412 4.267 0.5827 -1.1936 -1.5956 29861TIP3 OH246156 2.647 7.732 0.626 0.2421 -0.1029 -0.5968 29861TIP3 H146157 2.605 7.773 0.550 -1.5326 0.1377 0.4558 29861TIP3 H246158 2.659 7.804 0.688 1.6482 -0.3026 -0.5965 29862TIP3 OH246159 11.090 10.411 2.845 0.6503 0.4085 -0.2693 29862TIP3 H146160 11.124 10.323 2.860 -1.2515 -0.2046 0.8448 29862TIP3 H246161 11.002 10.410 2.883 0.3582 2.6406 -0.7004 29863TIP3 OH246162 6.489 3.734 11.161 -0.7638 0.3751 -0.4875 29863TIP3 H146163 6.421 3.725 11.228 -1.2331 0.5370 -0.9376 29863TIP3 H246164 6.554 3.792 11.200 -0.2190 -0.8398 0.4643 29864TIP3 OH246165 1.560 10.672 4.911 0.2976 0.0919 0.0195 29864TIP3 H146166 1.609 10.609 4.963 -0.9107 0.1333 1.2631 29864TIP3 H246167 1.613 10.752 4.913 0.6003 -0.1256 0.5953 29865TIP3 OH246168 10.893 3.589 4.434 0.3549 0.0486 0.5153 29865TIP3 H146169 10.838 3.621 4.363 0.3286 -2.4383 -0.6989 29865TIP3 H246170 10.979 3.628 4.418 -0.1209 0.9924 0.2282 29866TIP3 OH246171 10.359 2.541 4.964 0.4358 0.4032 0.0340 29866TIP3 H146172 10.311 2.589 4.897 1.3619 0.0121 -0.9610 29866TIP3 H246173 10.386 2.460 4.920 4.1476 1.6571 -0.3768 29867TIP3 OH246174 8.856 5.729 12.280 -0.2854 0.1090 -0.3239 29867TIP3 H146175 8.865 5.806 12.224 -1.9532 1.3101 0.9832 29867TIP3 H246176 8.861 5.763 12.369 1.8259 -1.6938 0.3419 29868TIP3 OH246177 1.804 8.554 1.407 0.0463 0.3261 0.0878 29868TIP3 H146178 1.823 8.549 1.313 -1.7594 -2.6108 -0.2483 29868TIP3 H246179 1.743 8.627 1.415 1.0460 1.3010 -0.8053 29869TIP3 OH246180 5.846 4.487 0.112 0.1239 0.2820 0.2509 29869TIP3 H146181 5.764 4.528 0.086 -0.9798 -0.6944 1.9688 29869TIP3 H246182 5.887 4.460 0.030 -1.6969 -0.0045 -0.6092 29870TIP3 OH246183 2.852 9.231 10.876 -0.1418 -0.7966 0.2584 29870TIP3 H146184 2.930 9.186 10.842 -0.7570 -0.2027 -2.1442 29870TIP3 H246185 2.879 9.323 10.885 -0.4540 -0.6433 -0.2954 29871TIP3 OH246186 3.417 4.616 3.327 -0.0901 0.3833 -1.1253 29871TIP3 H146187 3.321 4.618 3.327 -0.0840 0.9776 -0.7970 29871TIP3 H246188 3.442 4.700 3.365 0.5614 0.1787 -1.1004 29872TIP3 OH246189 4.136 5.709 13.181 0.5853 0.3146 0.6637 29872TIP3 H146190 4.093 5.745 13.104 -1.8194 -1.7624 0.8964 29872TIP3 H246191 4.118 5.773 13.250 0.8686 1.1302 -0.0049 29873TIP3 OH246192 3.006 3.710 4.542 -0.0449 0.2383 -0.0715 29873TIP3 H146193 3.018 3.633 4.598 -0.5133 0.4816 0.3723 29873TIP3 H246194 2.998 3.675 4.454 3.8003 0.0004 -0.4882 29874TIP3 OH246195 1.051 1.471 2.529 0.1328 -0.2430 -0.3305 29874TIP3 H146196 1.094 1.490 2.613 -2.2935 1.0713 0.7273 29874TIP3 H246197 1.081 1.540 2.470 -1.4939 1.5425 0.8090 29875TIP3 OH246198 3.558 9.849 5.130 0.3778 0.1120 -0.2180 29875TIP3 H146199 3.508 9.827 5.209 1.6461 0.1905 0.6413 29875TIP3 H246200 3.497 9.833 5.058 -0.6271 -0.5320 0.7347 29876TIP3 OH246201 2.278 2.226 0.572 0.2221 0.1327 0.2476 29876TIP3 H146202 2.349 2.184 0.523 -0.0631 0.2806 -0.2955 29876TIP3 H246203 2.256 2.304 0.521 -0.7065 -0.1990 0.1179 29877TIP3 OH246204 3.040 1.333 4.120 0.0494 -0.0669 0.1442 29877TIP3 H146205 3.033 1.417 4.076 -0.3347 -0.8505 -1.3527 29877TIP3 H246206 3.001 1.270 4.060 1.7669 -1.5643 0.4902 29878TIP3 OH246207 3.762 10.945 12.277 -0.0626 -0.2631 0.9555 29878TIP3 H146208 3.690 10.933 12.339 0.0893 -2.0226 0.8546 29878TIP3 H246209 3.801 11.029 12.300 -1.7758 0.4465 1.3894 29879TIP3 OH246210 0.271 11.446 11.010 0.5687 -0.2005 0.4625 29879TIP3 H146211 0.281 11.541 11.009 1.0515 -0.2101 -1.9908 29879TIP3 H246212 0.343 11.413 10.956 0.6635 -2.0116 1.5884 29880TIP3 OH246213 6.568 1.928 0.035 -0.3510 0.4744 0.7588 29880TIP3 H146214 6.654 1.966 0.017 -1.8856 3.6658 -0.5222 29880TIP3 H246215 6.556 1.940 0.129 0.9074 -0.8967 1.1455 29881TIP3 OH246216 3.869 4.558 0.169 0.2475 0.2921 -0.2565 29881TIP3 H146217 3.924 4.622 0.124 3.1755 -0.5902 1.7403 29881TIP3 H246218 3.816 4.611 0.229 1.3733 1.0356 0.1326 29882TIP3 OH246219 1.863 7.935 2.169 0.4853 1.1620 0.0230 29882TIP3 H146220 1.950 7.973 2.172 0.7334 0.5691 0.9022 29882TIP3 H246221 1.812 7.988 2.231 0.6542 0.5308 0.7266 29883TIP3 OH246222 6.929 10.545 0.610 -0.2673 -0.9529 -0.0954 29883TIP3 H146223 6.833 10.543 0.617 -0.2705 -1.6717 -0.1806 29883TIP3 H246224 6.950 10.464 0.563 0.2709 0.0152 -1.5871 29884TIP3 OH246225 4.971 8.898 5.588 0.3802 -0.1519 0.1600 29884TIP3 H146226 5.003 8.842 5.658 0.8175 -0.0420 0.0467 29884TIP3 H246227 5.049 8.935 5.548 0.0964 0.5113 0.2093 29885TIP3 OH246228 8.474 2.044 2.339 -0.5408 -0.4022 -0.2439 29885TIP3 H146229 8.478 2.022 2.432 -0.9417 -0.7555 -0.3103 29885TIP3 H246230 8.398 1.996 2.305 0.2571 -1.1894 -0.9943 29886TIP3 OH246231 2.347 3.579 4.438 0.3492 0.0745 0.2624 29886TIP3 H146232 2.270 3.530 4.408 -0.4117 0.9182 0.7846 29886TIP3 H246233 2.421 3.535 4.395 -0.3686 -1.0432 0.1104 29887TIP3 OH246234 1.621 1.663 4.404 -0.1781 -0.0998 0.0153 29887TIP3 H146235 1.661 1.734 4.354 -0.4266 -0.8623 -1.3153 29887TIP3 H246236 1.693 1.604 4.425 -0.3683 -0.7905 -1.2087 29888TIP3 OH246237 4.267 4.032 11.494 -0.0231 0.4564 0.0607 29888TIP3 H146238 4.274 4.119 11.533 0.4778 0.4394 0.0106 29888TIP3 H246239 4.232 4.048 11.406 2.1940 0.8404 -0.8152 29889TIP3 OH246240 10.292 7.499 2.613 0.1988 0.0587 0.2931 29889TIP3 H146241 10.209 7.455 2.633 -0.4322 0.6623 -0.9089 29889TIP3 H246242 10.281 7.588 2.645 -0.0131 0.4183 -0.7209 29890TIP3 OH246243 9.526 9.576 0.215 -0.0997 -0.2039 -0.1599 29890TIP3 H146244 9.569 9.659 0.235 0.3739 -0.1213 -1.4346 29890TIP3 H246245 9.443 9.600 0.176 -0.5502 -0.3495 0.6944 29891TIP3 OH246246 2.572 11.237 3.453 -0.1425 0.1506 0.2072 29891TIP3 H146247 2.550 11.149 3.484 -0.5949 0.1888 0.0078 29891TIP3 H246248 2.585 11.226 3.359 -3.2800 0.8288 -0.3948 29892TIP3 OH246249 4.090 8.197 5.195 0.1521 0.1778 0.4369 29892TIP3 H146250 4.103 8.268 5.133 0.0012 0.7405 1.0487 29892TIP3 H246251 4.150 8.216 5.267 0.1666 -0.3541 0.5719 29893TIP3 OH246252 0.475 6.873 0.239 0.4540 -0.2685 0.3678 29893TIP3 H146253 0.520 6.890 0.156 0.1872 -0.9903 0.0736 29893TIP3 H246254 0.517 6.795 0.273 -0.7974 -1.1685 -0.0865 29894TIP3 OH246255 5.945 7.410 10.594 0.2381 -0.2554 -0.3154 29894TIP3 H146256 5.917 7.335 10.541 -1.2264 -0.7581 1.0639 29894TIP3 H246257 5.895 7.484 10.559 0.7479 -0.1735 -0.8787 29895TIP3 OH246258 5.102 9.113 2.033 -0.5405 -0.0127 0.6465 29895TIP3 H146259 5.120 9.060 2.111 -2.3464 0.1547 1.2310 29895TIP3 H246260 5.187 9.124 1.991 0.3178 -0.9637 2.0495 29896TIP3 OH246261 1.782 3.776 12.052 -0.0212 0.0998 -0.4413 29896TIP3 H146262 1.788 3.680 12.048 0.1559 0.1374 -1.0270 29896TIP3 H246263 1.869 3.807 12.028 -0.1640 0.4201 -0.5448 29897TIP3 OH246264 2.635 8.163 0.995 0.2809 0.6844 0.2855 29897TIP3 H146265 2.543 8.158 0.971 0.8070 0.4743 -1.9445 29897TIP3 H246266 2.647 8.253 1.027 -0.4412 1.1189 -0.6338 29898TIP3 OH246267 7.619 6.414 0.309 0.4130 0.2116 -0.4749 29898TIP3 H146268 7.529 6.400 0.336 -0.5533 0.0974 -3.4410 29898TIP3 H246269 7.664 6.333 0.333 -0.3365 0.1086 0.6516 29899TIP3 OH246270 9.672 5.277 1.717 -0.5184 0.0352 -0.1386 29899TIP3 H146271 9.737 5.256 1.784 -1.2294 -1.4830 0.1190 29899TIP3 H246272 9.697 5.223 1.642 -1.5358 -0.7189 0.0263 29900TIP3 OH246273 6.442 8.764 3.869 -0.2264 -0.2924 -0.0564 29900TIP3 H146274 6.411 8.688 3.819 -1.4184 0.4703 -0.5041 29900TIP3 H246275 6.492 8.815 3.806 0.4735 -0.6259 0.2157 29901TIP3 OH246276 6.385 4.467 0.465 -0.4805 0.0140 -0.3428 29901TIP3 H146277 6.457 4.525 0.439 -0.6292 -0.4041 -1.7788 29901TIP3 H246278 6.410 4.437 0.552 0.7321 0.4417 -0.5105 29902TIP3 OH246279 9.622 7.347 11.114 -0.0075 -0.0443 -0.4730 29902TIP3 H146280 9.531 7.360 11.088 -0.1650 1.6175 0.7388 29902TIP3 H246281 9.669 7.335 11.032 -1.3675 -1.5392 -1.0984 29903TIP3 OH246282 6.769 2.239 3.198 -0.0124 -0.7090 0.3176 29903TIP3 H146283 6.676 2.235 3.176 -0.0276 0.1429 0.2049 29903TIP3 H246284 6.810 2.174 3.140 -0.1250 1.0545 -1.8855 29904TIP3 OH246285 8.059 2.844 12.167 0.0733 -0.2284 -0.0417 29904TIP3 H146286 8.114 2.918 12.192 -0.5350 1.2666 -2.6899 29904TIP3 H246287 8.075 2.777 12.233 3.7240 0.7800 0.2618 29905TIP3 OH246288 0.835 0.780 11.166 -0.1767 -0.2589 0.5388 29905TIP3 H146289 0.927 0.806 11.163 0.8071 -3.4443 -0.3322 29905TIP3 H246290 0.820 0.759 11.258 -0.3100 1.0266 0.8282 29906TIP3 OH246291 7.305 5.571 9.738 0.0651 0.2933 -0.4464 29906TIP3 H146292 7.312 5.666 9.729 -0.4985 0.4372 0.4433 29906TIP3 H246293 7.348 5.552 9.822 -0.8615 -0.0744 -0.0382 29907TIP3 OH246294 1.222 4.888 5.277 0.4121 -0.6170 1.1040 29907TIP3 H146295 1.315 4.897 5.257 -0.4800 2.2148 -2.8797 29907TIP3 H246296 1.196 4.806 5.235 0.4020 0.7522 -1.8016 29908TIP3 OH246297 9.463 11.338 12.462 0.6588 -0.2888 -0.1590 29908TIP3 H146298 9.381 11.356 12.508 -0.6247 -1.0564 -2.0088 29908TIP3 H246299 9.467 11.405 12.394 1.1250 -0.7635 -0.6089 29909TIP3 OH246300 5.174 5.977 4.486 0.2262 -0.2174 -0.2850 29909TIP3 H146301 5.203 6.060 4.524 1.8717 -0.6225 -0.5778 29909TIP3 H246302 5.139 5.928 4.560 -1.5872 1.0366 -0.2499 29910TIP3 OH246303 0.612 4.520 0.943 0.3351 0.2959 -0.1152 29910TIP3 H146304 0.591 4.550 1.031 0.1157 -0.3687 0.0690 29910TIP3 H246305 0.551 4.567 0.886 -0.6242 -0.4595 0.2590 29911TIP3 OH246306 0.681 4.863 11.418 0.0694 -0.4217 0.2143 29911TIP3 H146307 0.672 4.873 11.323 -0.9846 0.3346 0.3772 29911TIP3 H246308 0.760 4.913 11.440 -0.8924 1.2522 0.0002 29912TIP3 OH246309 11.418 10.588 1.820 0.3518 0.4409 -0.0535 29912TIP3 H146310 11.331 10.549 1.833 0.4889 -0.0548 -0.6222 29912TIP3 H246311 11.479 10.523 1.854 0.6766 -0.5545 -2.3747 29913TIP3 OH246312 6.950 2.059 4.066 0.0238 -1.2451 0.2303 29913TIP3 H146313 6.867 2.088 4.103 0.4964 0.4610 0.0388 29913TIP3 H246314 6.929 1.978 4.019 -1.4910 -0.9087 0.3050 29914TIP3 OH246315 9.458 7.642 9.098 -0.0921 0.3978 -0.3126 29914TIP3 H146316 9.430 7.713 9.155 -0.7623 -0.8601 1.0218 29914TIP3 H246317 9.534 7.604 9.144 1.9135 1.8027 -2.2956 29915TIP3 OH246318 10.628 4.913 12.574 0.6543 -0.1060 -0.0357 29915TIP3 H146319 10.636 4.924 12.479 2.5922 -0.4961 0.0343 29915TIP3 H246320 10.613 4.819 12.585 -0.6606 0.1004 0.0114 29916TIP3 OH246321 7.304 3.900 2.202 0.4562 -0.1979 0.5983 29916TIP3 H146322 7.268 3.811 2.207 -0.1710 0.0890 1.6740 29916TIP3 H246323 7.398 3.888 2.195 0.2124 -0.9731 -2.1127 29917TIP3 OH246324 4.393 4.874 10.919 -0.7128 -0.2182 0.2359 29917TIP3 H146325 4.370 4.911 10.834 1.4185 0.1376 -0.2488 29917TIP3 H246326 4.311 4.872 10.968 -2.1249 -1.0185 -2.0217 29918TIP3 OH246327 3.611 2.910 0.405 0.3668 -0.7811 0.8732 29918TIP3 H146328 3.600 2.942 0.315 3.4655 0.0755 0.6927 29918TIP3 H246329 3.527 2.928 0.447 -0.4533 0.8024 -1.2612 29919TIP3 OH246330 7.073 7.415 2.010 0.0038 0.3360 -0.5273 29919TIP3 H146331 7.009 7.344 2.016 -0.0514 0.5109 1.8973 29919TIP3 H246332 7.036 7.477 1.947 -0.7312 -0.9758 -1.4282 29920TIP3 OH246333 3.270 7.895 4.143 0.0141 0.0003 0.0666 29920TIP3 H146334 3.220 7.823 4.105 2.0045 -1.3471 -0.1356 29920TIP3 H246335 3.289 7.867 4.232 0.2671 0.5542 0.1926 29921TIP3 OH246336 0.780 8.883 12.131 -0.8443 -0.4000 -0.0947 29921TIP3 H146337 0.850 8.938 12.166 -1.0929 -0.8788 1.1970 29921TIP3 H246338 0.825 8.817 12.078 -0.0210 -2.2568 2.7312 29922TIP3 OH246339 6.667 8.177 9.248 0.3681 -0.5609 -0.1859 29922TIP3 H146340 6.691 8.225 9.328 0.2639 1.9138 -1.5588 29922TIP3 H246341 6.747 8.175 9.196 -0.2818 0.4965 -1.2689 29923TIP3 OH246342 9.160 2.520 1.193 0.4552 0.0581 -0.3660 29923TIP3 H146343 9.074 2.552 1.166 0.5010 0.0513 -0.5204 29923TIP3 H246344 9.167 2.545 1.286 0.2303 -0.0632 -0.3157 29924TIP3 OH246345 0.209 8.715 2.018 0.3988 -0.4421 -0.4863 29924TIP3 H146346 0.131 8.767 1.998 0.1917 -0.4924 0.1935 29924TIP3 H246347 0.220 8.659 1.941 0.9134 0.9316 -1.4564 29925TIP3 OH246348 4.460 7.122 10.817 -1.1079 -0.0522 -0.2938 29925TIP3 H146349 4.487 7.150 10.730 0.9180 1.6820 0.7864 29925TIP3 H246350 4.542 7.103 10.863 -1.9429 1.0960 1.8311 29926TIP3 OH246351 9.329 6.442 4.437 -0.0837 -0.2795 -0.2054 29926TIP3 H146352 9.298 6.352 4.449 0.4334 -0.4499 -0.1129 29926TIP3 H246353 9.251 6.497 4.450 -0.0917 -0.6087 1.2769 29927TIP3 OH246354 0.052 4.902 3.809 0.3641 0.9017 -0.3964 29927TIP3 H146355 0.101 4.820 3.815 0.7856 1.0663 -1.3441 29927TIP3 H246356 0.058 4.927 3.716 -0.4517 1.5798 -0.2849 29928TIP3 OH246357 7.032 6.856 10.438 -0.0839 0.8266 0.3991 29928TIP3 H146358 7.010 6.765 10.459 -0.6138 0.6034 -1.0352 29928TIP3 H246359 7.105 6.849 10.376 -0.9567 1.3320 -0.7021 29929TIP3 OH246360 6.230 7.464 13.448 0.2009 0.5767 0.3020 29929TIP3 H146361 6.207 7.415 13.369 0.8892 1.5208 -0.5165 29929TIP3 H246362 6.147 7.496 13.482 -0.0394 0.8565 -0.5231 29930TIP3 OH246363 3.300 5.422 10.244 0.6491 -0.6471 -0.1460 29930TIP3 H146364 3.365 5.404 10.176 2.9023 1.7059 1.2424 29930TIP3 H246365 3.350 5.458 10.317 -2.1387 0.5295 1.3367 29931TIP3 OH246366 4.161 1.148 10.847 -0.4472 -0.3540 0.6068 29931TIP3 H146367 4.244 1.161 10.892 -0.1729 3.4970 -0.6535 29931TIP3 H246368 4.095 1.159 10.915 0.0069 -1.7746 1.3060 29932TIP3 OH246369 4.694 8.320 13.272 -0.9201 0.2035 0.0730 29932TIP3 H146370 4.749 8.270 13.333 -1.0444 1.3110 1.1189 29932TIP3 H246371 4.726 8.294 13.185 1.5986 1.1435 0.6328 29933TIP3 OH246372 11.625 7.012 3.302 -0.0954 0.1117 -0.3982 29933TIP3 H146373 11.676 6.936 3.273 -1.1606 -0.8281 0.1030 29933TIP3 H246374 11.579 6.982 3.380 0.0642 1.5384 0.2859 29934TIP3 OH246375 7.063 8.531 3.178 0.5252 -0.0112 0.3083 29934TIP3 H146376 7.021 8.554 3.095 -0.2292 -2.1475 0.0299 29934TIP3 H246377 7.016 8.582 3.244 -1.5776 -1.1952 -0.1783 29935TIP3 OH246378 10.475 1.490 3.907 0.2379 -0.5886 0.1267 29935TIP3 H146379 10.443 1.512 3.820 -2.3336 0.1092 1.1734 29935TIP3 H246380 10.537 1.418 3.892 0.4529 0.0023 -2.3081 29936TIP3 OH246381 9.595 9.704 2.559 0.1080 -0.0961 0.1712 29936TIP3 H146382 9.553 9.744 2.483 -0.0279 0.3721 0.4835 29936TIP3 H246383 9.589 9.610 2.543 0.8594 0.0104 -0.8010 29937TIP3 OH246384 7.107 6.424 3.140 -0.1048 0.2249 -0.2629 29937TIP3 H146385 7.108 6.355 3.206 -0.9155 -0.6860 -1.1511 29937TIP3 H246386 7.055 6.494 3.179 -1.3544 -0.6664 -0.2531 29938TIP3 OH246387 9.958 1.090 12.374 -0.2485 0.8981 -0.6642 29938TIP3 H146388 9.914 1.174 12.379 -0.5866 0.6892 -0.1228 29938TIP3 H246389 9.893 1.026 12.403 0.8938 0.7648 1.8383 29939TIP3 OH246390 7.827 6.947 1.345 0.2252 0.2199 -0.1829 29939TIP3 H146391 7.811 6.940 1.251 3.1872 -1.6970 -0.6552 29939TIP3 H246392 7.890 7.019 1.353 1.1622 -0.6303 0.1524 29940TIP3 OH246393 5.628 9.534 13.170 -0.2029 0.0069 -0.2581 29940TIP3 H146394 5.709 9.516 13.217 0.7414 0.6647 -1.5523 29940TIP3 H246395 5.655 9.588 13.096 -1.8513 0.3484 -0.6580 29941TIP3 OH246396 5.815 3.871 11.708 -0.4076 -0.0761 0.0471 29941TIP3 H146397 5.756 3.885 11.634 -0.6723 0.4353 0.3483 29941TIP3 H246398 5.847 3.959 11.731 0.2329 -0.3089 0.0858 29942TIP3 OH246399 5.392 0.340 4.035 -0.4546 -0.3977 0.3085 29942TIP3 H146400 5.383 0.428 4.073 -1.2328 -0.1361 -0.4444 29942TIP3 H246401 5.306 0.300 4.048 0.0420 -1.2626 1.1120 29943TIP3 OH246402 4.086 1.691 10.914 0.1562 0.0054 0.4041 29943TIP3 H146403 4.061 1.603 10.884 -0.1665 -0.3646 1.6794 29943TIP3 H246404 4.037 1.702 10.996 -0.6983 1.8380 -0.3114 29944TIP3 OH246405 3.990 8.706 13.156 0.6863 -0.4436 0.4884 29944TIP3 H146406 3.970 8.799 13.143 0.2828 0.0703 3.8591 29944TIP3 H246407 4.034 8.680 13.076 -1.5315 1.9239 -1.7166 29945TIP3 OH246408 1.542 1.625 10.450 0.1994 0.4805 0.1744 29945TIP3 H146409 1.486 1.599 10.523 1.2883 -0.1727 0.8045 29945TIP3 H246410 1.558 1.718 10.464 -1.2451 0.8364 -0.3865 29946TIP3 OH246411 3.545 3.888 1.933 -0.3844 0.2378 -0.0055 29946TIP3 H146412 3.599 3.857 1.861 1.1767 3.7831 -0.5758 29946TIP3 H246413 3.534 3.981 1.917 -0.6613 1.0669 3.8666 29947TIP3 OH246414 6.009 8.368 1.836 0.0113 0.1005 0.4050 29947TIP3 H146415 6.061 8.294 1.808 2.2704 1.9107 -0.5145 29947TIP3 H246416 5.958 8.335 1.910 -0.3944 -2.7569 -1.0099 29948TIP3 OH246417 11.282 9.099 3.023 0.2273 -0.1354 -0.1829 29948TIP3 H146418 11.305 9.117 3.114 1.1583 -0.1859 -0.3913 29948TIP3 H246419 11.284 9.004 3.015 -0.7312 -0.1720 -0.0479 29949TIP3 OH246420 3.110 4.296 2.551 -0.8333 0.6077 0.3411 29949TIP3 H146421 3.195 4.338 2.539 -1.6808 2.2999 -0.0303 29949TIP3 H246422 3.097 4.247 2.470 -1.2491 2.3199 -0.6736 29950TIP3 OH246423 8.576 7.595 4.048 -0.7926 0.1243 0.3808 29950TIP3 H146424 8.583 7.505 4.082 -1.6612 -0.2695 -0.4193 29950TIP3 H246425 8.482 7.608 4.035 -0.6819 1.2039 0.6166 29951TIP3 OH246426 2.893 5.670 2.192 0.0593 -0.7469 -0.4195 29951TIP3 H146427 2.808 5.626 2.198 0.3809 -1.1816 1.5523 29951TIP3 H246428 2.883 5.748 2.247 0.4940 -0.0106 -1.3569 29952TIP3 OH246429 9.525 9.579 2.060 -0.1724 -0.4930 0.6890 29952TIP3 H146430 9.511 9.484 2.058 -2.8859 -0.2044 -1.2245 29952TIP3 H246431 9.529 9.603 1.967 2.2816 1.1142 1.1496 29953TIP3 OH246432 0.563 8.711 12.059 -0.4746 0.6125 -0.0304 29953TIP3 H146433 0.637 8.682 12.007 -0.4485 -1.6389 1.1550 29953TIP3 H246434 0.599 8.778 12.118 0.8470 -1.0282 1.0982 29954TIP3 OH246435 9.515 6.546 1.237 0.3989 -0.2630 0.0846 29954TIP3 H146436 9.497 6.464 1.283 0.5984 -0.4823 -0.2236 29954TIP3 H246437 9.525 6.521 1.145 -0.1749 0.1963 -0.1099 29955TIP3 OH246438 1.050 3.660 2.441 0.1752 0.3762 -0.5395 29955TIP3 H146439 1.021 3.720 2.510 1.1476 0.3116 -0.0706 29955TIP3 H246440 1.114 3.710 2.390 -0.1104 0.2291 -1.0531 29956TIP3 OH246441 9.635 4.818 2.124 -0.3680 0.0459 0.0589 29956TIP3 H146442 9.588 4.739 2.098 0.5794 0.1848 -2.3684 29956TIP3 H246443 9.726 4.790 2.134 -0.1915 0.6344 0.1358 29957TIP3 OH246444 0.220 3.879 9.744 0.0688 -0.4476 0.1777 29957TIP3 H146445 0.151 3.872 9.679 0.6389 -1.3703 -0.3541 29957TIP3 H246446 0.209 3.802 9.800 0.9349 -0.8582 -0.1987 29958TIP3 OH246447 8.257 1.987 13.442 -0.0471 0.3045 0.1194 29958TIP3 H146448 8.236 1.981 13.535 0.6249 -1.0523 0.2127 29958TIP3 H246449 8.317 2.062 13.436 -0.1123 0.4171 0.7773 29959TIP3 OH246450 2.183 5.997 1.647 0.3791 -0.4236 0.0481 29959TIP3 H146451 2.205 5.947 1.726 -0.4328 -1.8721 -0.6074 29959TIP3 H246452 2.266 6.009 1.601 0.8589 0.4293 1.0880 29960TIP3 OH246453 6.615 7.133 1.039 0.1467 -0.1246 -0.0750 29960TIP3 H146454 6.544 7.070 1.026 0.6792 -0.6096 -0.7267 29960TIP3 H246455 6.576 7.203 1.091 -1.0913 0.0892 -1.2386 29961TIP3 OH246456 1.739 8.872 4.695 0.2042 0.5636 -0.2244 29961TIP3 H146457 1.694 8.937 4.749 -0.5876 -0.2744 0.1305 29961TIP3 H246458 1.748 8.915 4.609 0.1648 1.3392 0.1518 29962TIP3 OH246459 1.291 9.348 2.890 -0.3611 -0.2588 -0.0278 29962TIP3 H146460 1.372 9.312 2.854 0.1121 0.5966 0.1509 29962TIP3 H246461 1.253 9.399 2.818 -0.2210 0.1615 0.1926 29963TIP3 OH246462 0.964 9.314 12.461 0.1739 -0.4824 -0.6353 29963TIP3 H146463 0.990 9.301 12.552 -0.7448 -2.7467 -0.6312 29963TIP3 H246464 0.872 9.338 12.465 0.2415 -0.1586 -0.9572 29964TIP3 OH246465 2.920 3.308 1.360 0.0674 0.5628 0.5400 29964TIP3 H146466 2.874 3.366 1.299 -0.5527 -0.0370 0.4257 29964TIP3 H246467 2.882 3.221 1.344 1.8089 -0.1150 -0.1443 29965TIP3 OH246468 3.800 5.222 5.455 0.1733 0.1067 -0.3726 29965TIP3 H146469 3.712 5.183 5.454 0.0940 0.2638 0.1547 29965TIP3 H246470 3.786 5.314 5.433 0.0729 0.3761 0.7758 29966TIP3 OH246471 4.540 3.709 12.281 -0.5838 -0.2123 -0.0352 29966TIP3 H146472 4.632 3.689 12.264 -0.8141 -0.9444 -0.4665 29966TIP3 H246473 4.508 3.635 12.332 -1.3426 -0.7849 -1.2787 29967TIP3 OH246474 11.398 4.594 11.049 0.1568 -0.3684 0.3816 29967TIP3 H146475 11.468 4.576 11.112 -0.8734 0.1346 1.7273 29967TIP3 H246476 11.323 4.545 11.083 -1.0381 1.6212 0.8002 29968TIP3 OH246477 1.336 7.940 4.835 -0.2008 -0.1556 0.2530 29968TIP3 H146478 1.275 7.867 4.831 -2.2162 1.4374 0.3171 29968TIP3 H246479 1.342 7.961 4.928 2.7475 -2.0275 0.6188 29969TIP3 OH246480 3.359 7.442 4.155 0.3363 0.0733 -0.0473 29969TIP3 H146481 3.327 7.369 4.209 -1.4463 0.6578 -0.2418 29969TIP3 H246482 3.424 7.486 4.211 0.9720 -1.2727 0.3069 29970TIP3 OH246483 7.040 9.499 1.644 -0.0658 0.2505 -0.3452 29970TIP3 H146484 6.951 9.497 1.681 0.1202 -1.8196 0.1273 29970TIP3 H246485 7.045 9.583 1.598 -1.8358 0.9673 0.6440 29971TIP3 OH246486 4.365 0.727 12.638 -0.1636 -0.0566 -0.5317 29971TIP3 H146487 4.387 0.813 12.672 0.4324 0.6023 -2.4757 29971TIP3 H246488 4.448 0.692 12.606 -0.8225 -0.2549 -2.0895 29972TIP3 OH246489 8.904 2.990 5.113 0.3195 0.0953 0.4766 29972TIP3 H146490 8.822 2.958 5.152 0.9982 -0.4184 1.5383 29972TIP3 H246491 8.971 2.963 5.175 1.3265 0.2814 -0.5131 29973TIP3 OH246492 11.557 5.769 3.678 -0.1781 -0.0292 -0.0570 29973TIP3 H146493 11.590 5.680 3.691 -0.4165 -0.0618 0.3133 29973TIP3 H246494 11.463 5.763 3.695 -0.8626 -0.4413 -3.3207 29974TIP3 OH246495 1.052 8.896 9.829 0.4323 -0.0136 -0.3831 29974TIP3 H146496 1.142 8.927 9.822 0.4965 -0.2995 -0.8998 29974TIP3 H246497 1.054 8.834 9.903 0.5028 0.5054 0.0510 29975TIP3 OH246498 3.213 0.332 3.325 0.4572 0.1940 -0.2531 29975TIP3 H146499 3.262 0.286 3.258 1.5122 -0.6707 1.0570 29975TIP3 H246500 3.152 0.267 3.360 1.2151 0.0556 0.8792 29976TIP3 OH246501 6.442 2.437 12.917 0.0602 0.4120 0.0232 29976TIP3 H146502 6.352 2.468 12.913 -0.4337 -1.0835 -3.4775 29976TIP3 H246503 6.442 2.373 12.988 -1.7646 0.0472 -0.2705 29977TIP3 OH246504 1.985 10.758 11.334 0.4822 -0.1070 -0.3089 29977TIP3 H146505 1.905 10.731 11.289 1.4327 -3.5117 -0.1912 29977TIP3 H246506 2.022 10.826 11.277 -2.4964 1.7301 -0.2365 29978TIP3 OH246507 1.816 2.911 1.642 -0.1995 0.3016 -1.0112 29978TIP3 H146508 1.866 2.919 1.723 -0.0705 -1.0003 -0.9430 29978TIP3 H246509 1.830 2.994 1.597 -0.7803 1.2956 0.5714 29979TIP3 OH246510 9.959 3.037 4.722 0.5314 0.6685 0.0646 29979TIP3 H146511 9.975 2.982 4.799 0.1824 1.0186 0.3925 29979TIP3 H246512 9.894 3.100 4.751 0.5023 0.8936 -0.4817 29980TIP3 OH246513 10.210 2.045 11.240 -0.4627 -0.3183 0.2829 29980TIP3 H146514 10.205 2.140 11.245 -1.4154 -0.3683 0.4807 29980TIP3 H246515 10.228 2.017 11.329 -1.6024 -0.3835 0.5100 29981TIP3 OH246516 1.438 9.362 3.288 0.1585 0.5430 -0.6146 29981TIP3 H146517 1.529 9.333 3.286 -0.2930 -1.3064 1.2896 29981TIP3 H246518 1.398 9.322 3.211 0.4441 -0.7244 -0.1265 29982TIP3 OH246519 1.780 7.598 13.124 -0.2042 0.0090 0.6662 29982TIP3 H146520 1.788 7.591 13.029 1.0735 -1.0551 0.8302 29982TIP3 H246521 1.817 7.684 13.145 2.7172 -1.0830 0.4745 29983TIP3 OH246522 9.272 8.719 0.183 0.0799 -0.1241 0.0721 29983TIP3 H146523 9.260 8.692 0.274 -2.3661 0.1884 -0.0886 29983TIP3 H246524 9.295 8.639 0.137 2.0936 -0.1564 1.0344 29984TIP3 OH246525 2.593 8.206 9.621 -0.1653 -0.3397 -0.1175 29984TIP3 H146526 2.547 8.186 9.702 -2.3575 -0.6126 -1.3657 29984TIP3 H246527 2.584 8.128 9.567 -0.4795 0.5342 -1.3797 29985TIP3 OH246528 10.522 4.191 10.152 -0.4665 0.1569 0.1243 29985TIP3 H146529 10.517 4.123 10.085 -0.0554 -1.3015 1.4975 29985TIP3 H246530 10.433 4.200 10.184 -0.1124 -2.0613 2.0479 29986TIP3 OH246531 2.629 5.625 0.535 0.0178 -0.8526 -0.2757 29986TIP3 H146532 2.607 5.715 0.510 -1.9997 -0.6994 1.7300 29986TIP3 H246533 2.552 5.574 0.511 1.2273 -2.1363 -1.5792 29987TIP3 OH246534 5.114 4.082 1.433 0.2299 0.4350 0.3449 29987TIP3 H146535 5.118 3.987 1.418 0.2754 0.7133 -1.7381 29987TIP3 H246536 5.189 4.117 1.386 0.2847 1.5057 1.1990 29988TIP3 OH246537 2.921 0.405 4.684 -0.1275 0.0329 0.8342 29988TIP3 H146538 2.947 0.358 4.763 -0.6911 1.6567 2.0150 29988TIP3 H246539 2.972 0.486 4.686 -0.9706 0.5968 0.1261 29989TIP3 OH246540 11.464 7.378 9.340 -0.1613 -0.2928 -1.0131 29989TIP3 H146541 11.509 7.447 9.389 0.7975 -0.1894 -2.0015 29989TIP3 H246542 11.375 7.378 9.375 -0.1229 1.2939 -0.8345 29990TIP3 OH246543 3.647 9.336 11.398 -0.1763 -0.6284 -0.0744 29990TIP3 H146544 3.581 9.282 11.442 -0.8869 0.2154 -0.0613 29990TIP3 H246545 3.730 9.291 11.414 -0.8034 -2.0352 -0.5772 29991TIP3 OH246546 2.306 11.166 3.162 0.3808 0.0775 0.1508 29991TIP3 H146547 2.235 11.197 3.106 1.8231 0.6676 -1.4563 29991TIP3 H246548 2.306 11.227 3.236 0.1118 0.9589 -0.5501 29992TIP3 OH246549 3.886 5.658 12.922 -0.1042 -0.0953 0.4022 29992TIP3 H146550 3.932 5.713 12.859 -0.9828 0.5217 0.2835 29992TIP3 H246551 3.826 5.605 12.869 0.3757 -0.8234 0.5659 29993TIP3 OH246552 9.501 2.742 12.169 0.8841 0.1724 -0.0626 29993TIP3 H146553 9.474 2.654 12.193 -2.8178 1.0623 -0.3855 29993TIP3 H246554 9.539 2.732 12.081 -1.4282 -0.9225 -1.0292 29994TIP3 OH246555 4.574 3.981 13.305 -0.1932 -0.6168 -0.7013 29994TIP3 H146556 4.519 3.981 13.384 1.5539 1.8322 0.6535 29994TIP3 H246557 4.630 3.904 13.315 0.2769 -0.1204 0.6927 29995TIP3 OH246558 10.694 0.616 11.352 0.6355 -0.2114 -0.0602 29995TIP3 H146559 10.700 0.541 11.294 2.3470 -0.9635 0.9815 29995TIP3 H246560 10.781 0.656 11.349 0.5242 0.2181 1.3088 29996TIP3 OH246561 6.055 10.148 4.149 -0.3159 0.4200 -0.5419 29996TIP3 H146562 6.001 10.082 4.193 0.3894 -0.4609 -0.9735 29996TIP3 H246563 6.112 10.183 4.217 -0.4073 0.2951 -0.4013 29997TIP3 OH246564 1.980 3.902 2.486 0.0675 0.5414 0.1060 29997TIP3 H146565 1.916 3.914 2.556 0.1730 2.8526 -0.1138 29997TIP3 H246566 1.930 3.914 2.405 0.6129 1.6753 -0.0830 29998TIP3 OH246567 2.127 9.578 5.097 -0.4385 -0.6772 0.0969 29998TIP3 H146568 2.054 9.522 5.123 -0.6792 0.0521 1.0595 29998TIP3 H246569 2.198 9.517 5.077 -0.8484 -1.3477 0.6412 29999TIP3 OH246570 10.691 6.076 11.576 0.1016 0.2777 0.8731 29999TIP3 H146571 10.728 6.058 11.662 2.6793 0.8365 -0.0080 29999TIP3 H246572 10.702 5.993 11.528 3.4891 1.2878 -0.3861 30000TIP3 OH246573 9.581 11.168 2.039 0.0588 -0.1259 0.4975 30000TIP3 H146574 9.549 11.181 2.128 0.8799 3.0394 0.4308 30000TIP3 H246575 9.508 11.193 1.983 0.1135 -0.4399 0.2813 30001TIP3 OH246576 0.056 8.794 0.425 0.6024 0.0512 0.1821 30001TIP3 H146577 0.003 8.801 0.504 -0.6228 0.7487 -0.6679 30001TIP3 H246578 0.109 8.873 0.424 0.5643 0.0779 0.2690 30002TIP3 OH246579 2.537 8.026 2.782 -0.7760 -0.1194 0.3573 30002TIP3 H146580 2.513 7.998 2.694 0.8558 0.1258 -0.2062 30002TIP3 H246581 2.547 7.945 2.832 2.9449 -0.6666 -0.9898 30003TIP3 OH246582 0.343 7.251 12.437 -0.1183 -0.1259 0.3746 30003TIP3 H146583 0.257 7.213 12.419 -0.2042 0.0037 0.5193 30003TIP3 H246584 0.325 7.340 12.467 0.1699 0.9350 -2.2868 30004TIP3 OH246585 0.991 5.346 4.511 -0.3783 0.3199 -0.4427 30004TIP3 H146586 0.941 5.378 4.586 1.4870 -0.2028 1.1051 30004TIP3 H246587 1.072 5.312 4.549 0.5402 -0.1760 -2.6916 30005TIP3 OH246588 2.874 6.172 10.645 -0.0152 -0.5085 0.4537 30005TIP3 H146589 2.833 6.181 10.731 -0.2206 0.2508 0.2832 30005TIP3 H246590 2.913 6.258 10.628 0.8578 -0.9467 0.2085 30006TIP3 OH246591 11.010 2.608 13.044 -0.0588 0.3475 -0.4874 30006TIP3 H146592 11.028 2.696 13.078 1.3305 0.0707 -0.4756 30006TIP3 H246593 10.918 2.612 13.017 0.4897 2.4072 -2.3077 30007TIP3 OH246594 9.556 6.708 3.389 -0.4734 -0.0570 0.2318 30007TIP3 H146595 9.578 6.709 3.296 -0.7192 1.1312 0.1613 30007TIP3 H246596 9.547 6.801 3.412 1.0758 -0.2336 1.7948 30008TIP3 OH246597 0.631 3.490 4.092 -0.0357 0.1989 -0.2077 30008TIP3 H146598 0.651 3.532 4.176 1.7272 1.8239 -1.3793 30008TIP3 H246599 0.548 3.530 4.065 1.2257 2.5163 -0.9370 30009TIP3 OH246600 1.904 7.011 0.653 -0.2355 0.1537 0.2544 30009TIP3 H146601 1.867 7.011 0.742 2.4438 0.5244 1.4981 30009TIP3 H246602 1.910 7.104 0.631 -1.1978 0.0499 -0.4945 30010TIP3 OH246603 8.854 0.710 4.000 -0.8790 -0.4412 -0.0505 30010TIP3 H146604 8.928 0.657 4.028 0.4202 -0.8499 -3.6638 30010TIP3 H246605 8.873 0.798 4.031 0.9783 -0.6218 -0.5808 30011TIP3 OH246606 7.371 5.110 4.161 -0.7183 -0.1399 0.8939 30011TIP3 H146607 7.438 5.066 4.213 -0.7460 -0.9835 0.2520 30011TIP3 H246608 7.355 5.192 4.206 0.9705 0.2281 0.8925 30012TIP3 OH246609 3.523 3.691 1.305 -0.5791 -0.6172 -0.3210 30012TIP3 H146610 3.514 3.601 1.339 -0.1867 -0.5769 -0.1104 30012TIP3 H246611 3.543 3.679 1.212 -1.2522 -0.7340 -0.4587 30013TIP3 OH246612 2.888 1.688 11.479 0.0337 0.3354 0.1779 30013TIP3 H146613 2.927 1.601 11.490 -0.0532 0.2897 0.1253 30013TIP3 H246614 2.797 1.670 11.453 0.3966 0.4381 -1.2177 30014TIP3 OH246615 6.743 2.181 11.812 0.4091 -0.2771 -0.0370 30014TIP3 H146616 6.779 2.096 11.786 -2.1757 -0.8031 -2.3922 30014TIP3 H246617 6.793 2.245 11.763 1.4197 -0.5082 0.6511 30015TIP3 OH246618 8.798 2.038 2.852 -0.0461 0.7568 -0.2734 30015TIP3 H146619 8.782 2.088 2.772 0.1371 2.5150 0.7337 30015TIP3 H246620 8.723 2.057 2.908 0.1715 0.1208 0.2454 30016TIP3 OH246621 4.499 4.649 12.096 0.2180 0.0739 0.3854 30016TIP3 H146622 4.456 4.633 12.180 0.6725 2.7194 1.2221 30016TIP3 H246623 4.458 4.730 12.064 1.3464 0.1154 -1.0574 30017TIP3 OH246624 9.731 3.589 3.863 -0.2233 0.0085 -0.1692 30017TIP3 H146625 9.765 3.542 3.940 -0.9318 2.4621 1.7839 30017TIP3 H246626 9.776 3.674 3.866 -2.9885 1.5737 -0.2459 30018TIP3 OH246627 4.350 1.237 4.050 -0.2786 -0.2544 0.2702 30018TIP3 H146628 4.293 1.285 4.110 -0.6997 -1.1249 0.5769 30018TIP3 H246629 4.408 1.186 4.106 0.1189 -0.1732 -0.0546 30019TIP3 OH246630 2.069 3.727 1.145 0.5804 -0.5076 0.2546 30019TIP3 H146631 2.102 3.816 1.160 -1.9690 0.0888 3.5179 30019TIP3 H246632 2.128 3.671 1.196 1.8284 -0.7237 -1.3257 30020TIP3 OH246633 10.308 9.506 4.571 -0.2011 0.2079 0.2273 30020TIP3 H146634 10.314 9.560 4.650 -0.8563 -0.9979 1.1231 30020TIP3 H246635 10.372 9.436 4.585 -0.4009 -0.0746 -0.2536 30021TIP3 OH246636 5.236 10.192 3.336 0.6002 0.1985 -0.3665 30021TIP3 H146637 5.166 10.177 3.400 0.9779 -1.1324 -0.2423 30021TIP3 H246638 5.194 10.241 3.266 -0.2100 0.2749 0.1561 30022TIP3 OH246639 0.091 3.000 4.480 0.4577 0.6623 -0.1797 30022TIP3 H146640 0.129 3.031 4.562 0.6771 0.3283 -0.1540 30022TIP3 H246641 0.099 3.074 4.420 -0.9368 1.4031 0.4862 30023TIP3 OH246642 5.932 8.311 11.886 0.0663 -0.3178 -0.0116 30023TIP3 H146643 5.982 8.232 11.871 -0.6500 -1.2531 2.1287 30023TIP3 H246644 5.965 8.346 11.969 -0.5585 0.8638 -0.2301 30024TIP3 OH246645 1.438 10.662 11.044 -0.0408 -0.1961 0.3427 30024TIP3 H146646 1.516 10.713 11.022 0.4909 0.1159 2.7166 30024TIP3 H246647 1.471 10.573 11.061 -0.3034 -0.2300 0.6823 30025TIP3 OH246648 8.968 10.784 1.541 -0.2514 0.5624 0.6447 30025TIP3 H146649 8.896 10.836 1.575 -1.0592 0.3601 -0.6689 30025TIP3 H246650 8.926 10.719 1.485 0.9846 1.9779 -2.1980 30026TIP3 OH246651 11.185 8.763 9.222 0.2363 -0.4687 -0.9421 30026TIP3 H146652 11.097 8.777 9.257 0.9327 0.6740 0.4612 30026TIP3 H246653 11.172 8.705 9.146 -1.6065 -1.0823 -0.2160 30027TIP3 OH246654 9.202 1.397 2.321 -0.4593 0.3601 -0.4035 30027TIP3 H146655 9.235 1.428 2.237 -0.2690 0.7649 -0.1791 30027TIP3 H246656 9.260 1.436 2.386 -0.6115 0.0560 -0.0805 30028TIP3 OH246657 2.206 4.763 9.843 -0.2413 0.8718 0.0325 30028TIP3 H146658 2.200 4.668 9.856 0.0315 0.8321 -0.1345 30028TIP3 H246659 2.193 4.799 9.931 -1.6348 0.7381 -0.0952 30029TIP3 OH246660 2.421 7.211 1.634 0.2721 -0.1959 0.3076 30029TIP3 H146661 2.372 7.283 1.673 -0.3241 0.1364 -0.9791 30029TIP3 H246662 2.477 7.178 1.704 -0.6962 0.4055 1.3828 30030TIP3 OH246663 2.298 7.476 3.925 0.2714 -0.0756 0.1116 30030TIP3 H146664 2.233 7.489 3.855 -0.1106 0.0033 0.4778 30030TIP3 H246665 2.245 7.454 4.002 0.5778 1.5573 0.8111 30031TIP3 OH246666 6.501 4.722 2.500 0.3060 -0.3332 -0.4595 30031TIP3 H146667 6.427 4.767 2.460 0.3684 0.6273 0.4547 30031TIP3 H246668 6.461 4.658 2.560 0.2126 -1.7770 -1.9704 30032TIP3 OH246669 1.034 5.373 1.620 0.4693 -0.5670 -0.0808 30032TIP3 H146670 0.954 5.423 1.603 0.8896 -0.2551 -1.2490 30032TIP3 H246671 1.091 5.435 1.666 0.5576 -0.3299 -0.5015 30033TIP3 OH246672 9.333 6.079 2.378 -0.0098 0.3615 -0.0094 30033TIP3 H146673 9.375 6.138 2.441 -1.1964 -1.0353 2.2466 30033TIP3 H246674 9.354 6.115 2.293 3.2809 1.3530 1.0749 30034TIP3 OH246675 4.719 7.520 13.107 0.2812 0.5849 -0.0564 30034TIP3 H146676 4.715 7.522 13.203 -0.8835 -0.0335 -0.0740 30034TIP3 H246677 4.666 7.444 13.083 0.8585 0.5263 -1.1811 30035TIP3 OH246678 0.200 9.275 13.330 -0.3618 0.2584 -0.1669 30035TIP3 H146679 0.139 9.349 13.336 -1.4258 -0.5863 -0.1039 30035TIP3 H246680 0.161 9.217 13.264 -0.5115 -1.0729 1.0399 30036TIP3 OH246681 8.644 8.432 4.460 0.3205 -0.4465 -0.6983 30036TIP3 H146682 8.702 8.366 4.497 0.8404 0.7482 0.7385 30036TIP3 H246683 8.593 8.464 4.535 0.2900 0.9804 -1.2945 30037TIP3 OH246684 4.142 2.713 2.988 -0.0571 -0.3764 -0.0867 30037TIP3 H146685 4.221 2.729 2.936 0.7233 0.7402 1.3719 30037TIP3 H246686 4.174 2.669 3.067 -0.6365 1.4252 1.2093 30038TIP3 OH246687 9.835 4.782 2.416 0.5108 0.3558 -0.2288 30038TIP3 H146688 9.928 4.773 2.395 0.2624 -0.5631 -0.9998 30038TIP3 H246689 9.808 4.862 2.371 0.4822 -0.4504 -1.7057 30039TIP3 OH246690 2.114 7.704 4.898 0.5084 0.3797 0.6911 30039TIP3 H146691 2.166 7.720 4.977 2.4088 1.7143 -0.7299 30039TIP3 H246692 2.104 7.608 4.894 2.0607 0.1601 1.5377 30040TIP3 OH246693 1.782 0.241 0.636 -0.4053 -0.1685 0.2805 30040TIP3 H146694 1.705 0.258 0.690 0.3465 -0.0654 1.3641 30040TIP3 H246695 1.840 0.190 0.693 -0.4401 -1.8765 -1.1469 30041TIP3 OH246696 6.239 11.475 11.892 0.0042 0.5769 0.3762 30041TIP3 H146697 6.295 11.552 11.884 -0.7252 1.0584 -0.2178 30041TIP3 H246698 6.161 11.507 11.937 -0.4282 0.2508 -0.1323 30042TIP3 OH246699 2.362 6.214 3.236 0.1273 0.1130 0.2715 30042TIP3 H146700 2.281 6.201 3.187 0.2622 -1.1675 0.3528 30042TIP3 H246701 2.429 6.229 3.169 -0.2879 1.9588 0.2353 30043TIP3 OH246702 4.937 9.464 12.453 -0.2868 0.1936 0.2088 30043TIP3 H146703 4.870 9.532 12.463 -3.0727 -1.3476 -4.4496 30043TIP3 H246704 4.910 9.394 12.511 -1.4523 0.4867 0.0448 30044TIP3 OH246705 4.358 10.160 13.336 -0.1387 -0.1284 0.3877 30044TIP3 H146706 4.365 10.244 13.292 0.1411 -0.4420 -0.1828 30044TIP3 H246707 4.414 10.101 13.285 0.5877 -0.3909 1.4390 30045TIP3 OH246708 6.207 9.384 13.510 0.0749 0.1998 -0.1426 30045TIP3 H146709 6.289 9.425 13.481 0.1307 1.8561 2.1083 30045TIP3 H246710 6.204 9.300 13.463 3.4837 -0.3098 0.3145 30046TIP3 OH246711 2.028 7.803 12.865 0.0861 -0.2261 0.3786 30046TIP3 H146712 2.039 7.709 12.880 2.6569 0.3863 3.2951 30046TIP3 H246713 2.105 7.828 12.814 0.5684 0.5894 1.4547 30047TIP3 OH246714 0.682 2.973 1.250 -0.6350 -0.1164 0.0817 30047TIP3 H146715 0.628 2.894 1.259 1.1091 -1.3790 -0.0415 30047TIP3 H246716 0.728 2.961 1.167 -1.0227 1.5062 -0.4025 30048TIP3 OH246717 6.455 9.855 10.465 0.0181 0.2020 0.3060 30048TIP3 H146718 6.478 9.785 10.526 1.0204 0.1156 -0.1573 30048TIP3 H246719 6.538 9.887 10.431 -0.4816 0.7855 -0.4247 30049TIP3 OH246720 11.256 10.262 3.717 -0.2559 0.4191 -0.7577 30049TIP3 H146721 11.185 10.251 3.654 -1.9400 0.4492 1.0526 30049TIP3 H246722 11.228 10.213 3.795 0.1859 3.0184 1.1719 30050TIP3 OH246723 3.079 5.302 11.990 -0.1513 0.1900 -0.1245 30050TIP3 H146724 3.016 5.304 11.919 -1.9202 0.1554 1.3693 30050TIP3 H246725 3.091 5.394 12.015 -1.2836 0.0711 0.9575 30051TIP3 OH246726 6.553 7.506 3.097 0.6484 -0.1659 0.2834 30051TIP3 H146727 6.512 7.591 3.082 1.3259 0.7028 2.7872 30051TIP3 H246728 6.644 7.518 3.069 -0.1330 -1.5104 -3.4550 30052TIP3 OH246729 0.977 8.478 2.280 0.2022 -0.2592 0.4013 30052TIP3 H146730 1.005 8.515 2.364 -1.6969 1.8379 0.2074 30052TIP3 H246731 1.028 8.526 2.215 -0.1694 -0.0544 0.2588 30053TIP3 OH246732 2.260 3.281 2.350 -0.3887 0.0563 -0.4449 30053TIP3 H146733 2.245 3.354 2.410 -0.1119 0.8500 -1.3266 30053TIP3 H246734 2.225 3.311 2.267 0.0792 -0.6742 -0.9117 30054TIP3 OH246735 6.731 0.290 1.213 -0.6550 0.6329 -0.2581 30054TIP3 H146736 6.669 0.278 1.285 0.8153 0.7480 1.1032 30054TIP3 H246737 6.678 0.282 1.134 -1.8420 -2.8391 0.7077 30055TIP3 OH246738 1.341 2.507 1.320 -0.3560 -0.4683 -0.0314 30055TIP3 H146739 1.357 2.461 1.402 -1.3093 1.1286 1.0840 30055TIP3 H246740 1.413 2.570 1.313 0.5510 -1.5817 -1.1975 30056TIP3 OH246741 5.405 2.035 0.125 -0.0572 0.3153 0.1928 30056TIP3 H146742 5.451 2.040 0.041 1.2419 0.8580 0.8968 30056TIP3 H246743 5.347 2.111 0.125 1.1409 1.2648 0.4294 30057TIP3 OH246744 7.422 2.179 1.308 -0.8736 -0.0594 -0.2017 30057TIP3 H146745 7.513 2.178 1.338 -0.7464 1.9636 -0.3726 30057TIP3 H246746 7.370 2.196 1.387 -0.6296 4.0345 -0.7280 30058TIP3 OH246747 7.803 8.139 3.028 0.1199 0.4343 0.0849 30058TIP3 H146748 7.776 8.217 3.077 -1.9492 -1.6240 2.5070 30058TIP3 H246749 7.894 8.125 3.054 0.6023 2.1015 -0.5654 30059TIP3 OH246750 9.799 7.242 2.452 0.5890 -0.3014 -0.1141 30059TIP3 H146751 9.849 7.321 2.430 2.6508 -1.2538 0.8095 30059TIP3 H246752 9.708 7.267 2.441 1.2294 1.4282 -2.3764 30060TIP3 OH246753 9.197 0.094 1.283 0.3385 -0.0279 -0.7480 30060TIP3 H146754 9.285 0.083 1.248 1.1291 -1.6289 1.4967 30060TIP3 H246755 9.160 0.006 1.284 -1.1931 0.5859 -1.3926 30061TIP3 OH246756 2.871 3.499 0.242 0.9766 0.2252 0.1370 30061TIP3 H146757 2.924 3.578 0.248 0.2064 0.7670 -0.0709 30061TIP3 H246758 2.781 3.530 0.233 0.7481 -0.6541 -0.9119 30062TIP3 OH246759 9.554 7.381 2.415 0.3608 0.3046 -0.6795 30062TIP3 H146760 9.619 7.439 2.376 -0.1511 1.3274 -0.0738 30062TIP3 H246761 9.472 7.405 2.372 -0.1986 1.3999 0.9166 30063TIP3 OH246762 0.388 10.438 0.287 0.7970 0.4069 -0.4736 30063TIP3 H146763 0.481 10.418 0.301 0.8082 0.4237 -0.5243 30063TIP3 H246764 0.371 10.511 0.346 0.7300 0.1837 -0.2131 30064TIP3 OH246765 9.422 1.450 12.196 -0.0044 -0.0585 -0.2765 30064TIP3 H146766 9.397 1.397 12.271 -1.6006 -1.0784 -1.4544 30064TIP3 H246767 9.485 1.397 12.148 -0.5773 -0.3438 -0.7362 30065TIP3 OH246768 0.330 2.951 4.674 0.2282 -0.1005 -0.1888 30065TIP3 H146769 0.377 2.868 4.682 1.3447 0.6109 0.9533 30065TIP3 H246770 0.389 3.007 4.624 -0.7188 -0.1084 -1.3509 30066TIP3 OH246771 8.077 2.393 2.548 0.4117 -0.6639 0.0225 30066TIP3 H146772 8.101 2.318 2.494 -0.3123 -0.1352 -1.0649 30066TIP3 H246773 8.157 2.444 2.556 0.5350 -0.7676 -0.5235 30067TIP3 OH246774 10.573 0.257 9.676 0.4307 0.2692 -0.1023 30067TIP3 H146775 10.601 0.267 9.767 -2.3024 -0.0078 0.8706 30067TIP3 H246776 10.576 0.346 9.640 -0.3317 0.7155 0.8922 30068TIP3 OH246777 3.653 0.879 10.920 -0.1522 0.3618 -0.0564 30068TIP3 H146778 3.738 0.917 10.897 0.0148 0.3768 0.5795 30068TIP3 H246779 3.592 0.953 10.916 -0.1128 0.3792 -0.3734 30069TIP3 OH246780 7.982 1.632 0.724 0.5126 -0.3794 0.6411 30069TIP3 H146781 8.052 1.569 0.707 -0.8995 -2.2101 1.3085 30069TIP3 H246782 7.912 1.608 0.663 0.4707 1.5177 -0.1349 30070TIP3 OH246783 9.440 9.125 3.416 0.1131 0.3709 -0.2659 30070TIP3 H146784 9.474 9.067 3.485 0.7145 0.0363 -0.8381 30070TIP3 H246785 9.427 9.209 3.461 1.8616 0.5739 -0.0359 30071TIP3 OH246786 10.545 11.248 13.093 -0.4264 -0.0138 -0.3021 30071TIP3 H146787 10.508 11.321 13.143 -0.3879 0.6204 -1.1880 30071TIP3 H246788 10.482 11.234 13.022 1.4283 1.7456 -2.4524 30072TIP3 OH246789 5.795 4.483 3.722 -0.6656 -0.6560 -0.2907 30072TIP3 H146790 5.889 4.477 3.737 -0.2338 0.0505 -2.3552 30072TIP3 H246791 5.781 4.434 3.641 -1.8814 0.2174 -0.6338 30073TIP3 OH246792 10.279 3.276 12.309 1.2935 -0.2702 -0.4340 30073TIP3 H146793 10.287 3.264 12.214 0.8694 -2.4690 -0.2415 30073TIP3 H246794 10.187 3.295 12.324 0.9780 -1.7693 -0.3347 30074TIP3 OH246795 0.556 8.206 4.418 0.1602 -0.4166 -0.3327 30074TIP3 H146796 0.469 8.246 4.411 0.1081 -0.5092 -0.2076 30074TIP3 H246797 0.556 8.163 4.503 1.0181 1.2724 0.5712 30075TIP3 OH246798 0.634 7.119 2.410 -0.1962 -0.0944 0.3934 30075TIP3 H146799 0.725 7.101 2.388 0.0093 -0.0423 1.1743 30075TIP3 H246800 0.600 7.167 2.335 0.6516 0.6148 0.4505 30076TIP3 OH246801 6.173 6.640 11.995 -0.4271 -0.0838 0.7063 30076TIP3 H146802 6.167 6.599 11.908 -0.8299 1.2746 0.0716 30076TIP3 H246803 6.267 6.643 12.013 -0.3791 -1.1781 0.7364 30077TIP3 OH246804 10.024 7.636 4.562 -0.3651 0.4672 -0.3451 30077TIP3 H146805 10.008 7.690 4.639 0.4567 0.0468 0.1190 30077TIP3 H246806 10.019 7.546 4.593 4.7047 0.1550 0.3540 30078TIP3 OH246807 0.986 4.163 4.657 0.2225 0.6704 -0.4402 30078TIP3 H146808 0.974 4.235 4.720 2.4624 1.4023 -0.7699 30078TIP3 H246809 1.077 4.171 4.629 -0.6309 0.2637 -3.6748 30079TIP3 OH246810 2.851 5.827 2.656 -0.4455 0.2597 -0.2015 30079TIP3 H146811 2.880 5.750 2.704 -1.5187 0.8257 1.4483 30079TIP3 H246812 2.766 5.849 2.695 -0.4063 1.9505 -0.9889 30080TIP3 OH246813 3.914 9.427 4.371 -0.3878 -0.5447 -0.2929 30080TIP3 H146814 3.844 9.491 4.364 -0.5057 -0.5123 0.9253 30080TIP3 H246815 3.986 9.464 4.320 -0.8806 -0.0645 -0.6506 30081TIP3 OH246816 2.602 8.954 5.085 0.0679 -0.1162 0.3582 30081TIP3 H146817 2.632 9.018 5.151 -1.3507 -0.9342 1.8801 30081TIP3 H246818 2.652 8.875 5.104 1.2501 0.2581 -1.0224 30082TIP3 OH246819 2.151 0.179 4.545 0.0801 -0.3384 -0.7192 30082TIP3 H146820 2.159 0.111 4.478 1.5412 -1.0352 0.1151 30082TIP3 H246821 2.061 0.212 4.536 -0.4481 -1.9352 -1.5683 30083TIP3 OH246822 9.351 0.703 12.337 -0.2540 0.1057 0.1552 30083TIP3 H146823 9.317 0.646 12.268 0.7291 1.3512 -1.4278 30083TIP3 H246824 9.445 0.707 12.321 0.0140 0.3786 1.6320 30084TIP3 OH246825 9.916 7.037 3.205 -0.5321 -0.1088 0.0580 30084TIP3 H146826 9.986 7.001 3.151 -0.7007 0.2948 -0.4398 30084TIP3 H246827 9.870 7.098 3.147 -3.7032 -3.0484 -0.8628 30085TIP3 OH246828 8.395 8.541 0.640 -0.1498 0.1693 0.4096 30085TIP3 H146829 8.409 8.456 0.598 0.9615 0.7808 -0.5120 30085TIP3 H246830 8.306 8.537 0.674 -0.9659 -0.5025 -1.6835 30086TIP3 OH246831 2.511 2.045 1.755 -0.4699 -0.4379 -0.7511 30086TIP3 H146832 2.443 2.102 1.790 -0.7748 -0.6771 -0.9509 30086TIP3 H246833 2.562 2.018 1.831 -0.6101 -0.2762 -0.5992 30087TIP3 OH246834 8.169 1.228 12.140 0.0216 0.3300 0.1214 30087TIP3 H146835 8.103 1.200 12.203 0.5935 -0.3100 0.4484 30087TIP3 H246836 8.130 1.304 12.096 -0.0364 1.3463 1.8424 30088TIP3 OH246837 1.191 9.712 9.799 -0.1712 0.6084 0.3039 30088TIP3 H146838 1.111 9.664 9.818 -0.0039 -0.1581 -0.8334 30088TIP3 H246839 1.164 9.782 9.739 0.2669 -0.8213 -1.6559 30089TIP3 OH246840 10.060 9.222 0.467 0.3205 0.0497 0.5013 30089TIP3 H146841 10.089 9.137 0.500 3.6607 1.5533 1.9112 30089TIP3 H246842 10.128 9.249 0.405 -1.1394 1.3299 -0.6441 30090TIP3 OH246843 10.691 7.547 0.906 0.5183 0.6023 1.3450 30090TIP3 H146844 10.600 7.518 0.900 1.4681 -2.4732 -1.5914 30090TIP3 H246845 10.742 7.467 0.895 3.5228 2.6086 -1.0117 30091TIP3 OH246846 1.583 4.490 4.467 -0.5545 -0.4149 0.5783 30091TIP3 H146847 1.599 4.400 4.437 -0.8392 -0.4250 0.4540 30091TIP3 H246848 1.523 4.527 4.402 -0.5122 -0.1649 0.6809 30092TIP3 OH246849 10.980 6.845 12.431 0.0529 0.0649 -0.0974 30092TIP3 H146850 10.997 6.791 12.354 0.5250 -1.7388 1.2073 30092TIP3 H246851 10.903 6.897 12.407 -0.2690 -0.9945 -1.5122 30093TIP3 OH246852 4.777 4.183 8.731 0.2790 -0.1629 0.0462 30093TIP3 H146853 4.818 4.116 8.786 0.1496 0.4894 0.9686 30093TIP3 H246854 4.686 4.156 8.724 -0.6281 1.5359 3.1980 30094TIP3 OH246855 0.820 5.204 9.856 -0.1265 -0.6169 0.5226 30094TIP3 H146856 0.744 5.164 9.899 0.4174 -1.5147 0.6735 30094TIP3 H246857 0.875 5.130 9.831 0.1822 -0.0326 -0.5769 30095TIP3 OH246858 2.520 6.936 0.989 -0.0042 -0.3140 -0.8446 30095TIP3 H146859 2.593 6.904 1.042 0.0333 0.7987 -0.2014 30095TIP3 H246860 2.559 7.003 0.933 -0.3747 -0.2979 -1.0891 30096TIP3 OH246861 2.191 4.005 3.626 -0.3003 0.5652 -0.6256 30096TIP3 H146862 2.141 4.087 3.622 0.5754 1.1167 -0.4069 30096TIP3 H246863 2.162 3.956 3.549 -1.4440 0.7124 -0.3091 30097TIP3 OH246864 11.004 9.393 2.798 0.0848 -0.0893 -0.1712 30097TIP3 H146865 10.985 9.311 2.844 -0.4569 0.6828 1.0264 30097TIP3 H246866 11.095 9.413 2.822 0.1031 -0.1637 -0.1757 30098TIP3 OH246867 6.610 8.544 12.984 -0.0230 -0.0322 -0.2376 30098TIP3 H146868 6.520 8.577 12.981 -0.1015 -0.2354 -0.1475 30098TIP3 H246869 6.602 8.451 12.962 -0.0476 -0.4723 1.4878 30099TIP3 OH246870 2.498 7.424 3.696 0.2330 0.5591 0.0256 30099TIP3 H146871 2.441 7.421 3.773 -1.6161 1.3979 -1.2380 30099TIP3 H246872 2.586 7.434 3.732 -0.5503 0.7775 2.0205 30100TIP3 OH246873 2.880 8.388 2.031 -0.4070 0.2216 -0.2649 30100TIP3 H146874 2.863 8.426 1.945 1.9307 -0.1182 -0.9454 30100TIP3 H246875 2.960 8.337 2.019 0.2785 0.5853 2.2279 30101TIP3 OH246876 1.892 5.612 1.972 -0.2337 0.7625 0.5618 30101TIP3 H146877 1.838 5.650 2.041 -0.4770 0.2419 0.6659 30101TIP3 H246878 1.974 5.589 2.015 -1.2045 -1.7130 1.2754 30102TIP3 OH246879 5.902 1.277 0.040 0.1591 -0.3610 -0.6732 30102TIP3 H146880 5.854 1.194 0.053 -1.6571 0.9205 1.6738 30102TIP3 H246881 5.977 1.270 0.099 -1.5820 0.6880 1.8603 30103TIP3 OH246882 7.187 10.131 1.794 0.5453 -0.3742 -0.2920 30103TIP3 H146883 7.274 10.124 1.756 0.6437 0.0423 -0.1557 30103TIP3 H246884 7.193 10.087 1.878 0.7863 0.1469 -0.0291 30104TIP3 OH246885 3.602 1.132 2.674 0.2542 0.4877 -0.7395 30104TIP3 H146886 3.534 1.196 2.695 1.7928 3.0409 -2.8588 30104TIP3 H246887 3.681 1.168 2.714 0.7031 -1.6496 0.4093 30105TIP3 OH246888 2.661 7.803 1.440 0.4535 -0.3399 -0.4298 30105TIP3 H146889 2.577 7.777 1.403 -0.2014 -1.2488 1.5751 30105TIP3 H246890 2.717 7.819 1.364 -0.7669 -2.2184 -1.7982 30106TIP3 OH246891 6.133 1.211 0.292 0.0832 -0.7086 -0.0673 30106TIP3 H146892 6.121 1.208 0.387 1.9135 0.6224 0.2760 30106TIP3 H246893 6.144 1.120 0.266 -0.9738 -1.1309 0.9163 30107TIP3 OH246894 1.977 5.448 11.206 0.0410 -0.7775 -0.4692 30107TIP3 H146895 2.053 5.426 11.260 -0.7376 -1.4276 0.3959 30107TIP3 H246896 1.978 5.383 11.136 0.5693 -0.4672 -0.7508 30108TIP3 OH246897 5.794 3.918 4.832 0.5951 0.2561 0.2020 30108TIP3 H146898 5.812 3.851 4.898 0.1347 -1.3836 -1.2620 30108TIP3 H246899 5.701 3.935 4.840 0.3707 -0.5557 -0.5368 30109TIP3 OH246900 2.375 8.981 3.479 -0.1355 0.1728 -0.4564 30109TIP3 H146901 2.432 9.021 3.414 -0.1839 0.8868 -0.0730 30109TIP3 H246902 2.397 9.026 3.561 -0.6692 -0.1219 -0.1435 30110TIP3 OH246903 6.586 4.730 4.103 -0.0702 -0.0672 0.3804 30110TIP3 H146904 6.500 4.744 4.062 0.0183 -1.7421 -0.4631 30110TIP3 H246905 6.628 4.815 4.100 -0.6650 0.2019 -1.6700 30111TIP3 OH246906 10.216 3.440 1.857 0.4780 -0.2640 -0.1951 30111TIP3 H146907 10.141 3.419 1.802 0.6310 -0.8230 -0.1905 30111TIP3 H246908 10.178 3.466 1.941 0.2971 -0.6259 -0.1670 30112TIP3 OH246909 9.524 8.013 10.527 -0.2657 -0.1819 0.5323 30112TIP3 H146910 9.505 8.014 10.434 -1.5618 2.1368 0.7435 30112TIP3 H246911 9.618 7.998 10.533 -0.2494 -0.8857 -1.0961 30113TIP3 OH246912 5.124 9.018 12.816 -0.9565 0.1670 0.4104 30113TIP3 H146913 5.043 8.986 12.857 0.1393 -2.0394 0.9750 30113TIP3 H246914 5.190 8.954 12.840 0.5382 0.7801 -1.8111 30114TIP3 OH246915 5.412 7.605 12.932 -0.0385 -0.0933 0.2655 30114TIP3 H146916 5.476 7.675 12.923 0.4689 -0.4160 1.1756 30114TIP3 H246917 5.448 7.549 13.001 -0.5770 -1.0893 -0.2455 30115TIP3 OH246918 5.432 0.361 1.512 -0.1991 -0.0192 0.3019 30115TIP3 H146919 5.431 0.312 1.430 -1.4486 1.6479 -0.7530 30115TIP3 H246920 5.483 0.307 1.572 0.6590 -1.3444 -1.5315 30116TIP3 OH246921 5.841 10.768 1.745 -0.1253 0.7548 0.0874 30116TIP3 H146922 5.778 10.698 1.763 1.4480 0.2015 4.9440 30116TIP3 H246923 5.791 10.849 1.754 -1.3425 0.4472 -2.7677 30117TIP3 OH246924 8.253 10.075 3.557 0.2208 0.0032 0.1230 30117TIP3 H146925 8.240 10.053 3.649 -0.4566 1.3571 0.3853 30117TIP3 H246926 8.345 10.057 3.540 0.0080 -1.7131 0.6302 30118TIP3 OH246927 2.667 1.079 4.034 -0.0265 0.2798 0.2243 30118TIP3 H146928 2.676 0.985 4.051 -0.5044 0.5355 2.0161 30118TIP3 H246929 2.648 1.117 4.119 -0.7734 1.9004 -0.6341 30119TIP3 OH246930 3.784 9.352 1.660 0.2140 -0.2550 -0.5568 30119TIP3 H146931 3.723 9.377 1.591 -0.9871 0.2918 0.6476 30119TIP3 H246932 3.851 9.420 1.660 -0.7329 0.7045 -0.0732 30120TIP3 OH246933 0.815 9.302 1.142 0.2436 0.0150 -0.1416 30120TIP3 H146934 0.797 9.393 1.167 -0.5666 0.1427 -1.1402 30120TIP3 H246935 0.855 9.263 1.220 -2.1581 0.4061 1.3955 30121TIP3 OH246936 5.479 1.290 2.106 -0.3470 0.3680 -0.2693 30121TIP3 H146937 5.463 1.380 2.077 -0.5707 0.0397 -1.2190 30121TIP3 H246938 5.562 1.266 2.064 -0.2149 0.1784 0.0983 30122TIP3 OH246939 6.067 9.209 1.804 -0.0736 -0.5508 0.5044 30122TIP3 H146940 6.011 9.155 1.748 0.1845 -1.0712 0.7359 30122TIP3 H246941 6.070 9.162 1.887 -0.1581 0.0256 0.8380 30123TIP3 OH246942 0.764 3.016 11.507 0.1858 -0.4109 0.4653 30123TIP3 H146943 0.854 2.994 11.527 0.3947 0.3922 0.4538 30123TIP3 H246944 0.765 3.111 11.495 -0.3904 -0.5496 -0.8920 30124TIP3 OH246945 5.145 8.115 4.329 0.9358 -0.0053 -0.6257 30124TIP3 H146946 5.098 8.108 4.246 -3.6200 1.2337 1.5494 30124TIP3 H246947 5.161 8.024 4.355 0.5599 -0.4501 -1.8868 30125TIP3 OH246948 8.998 9.357 3.772 0.4215 -0.1453 -0.6985 30125TIP3 H146949 8.975 9.344 3.680 1.3903 -1.5995 -0.7745 30125TIP3 H246950 9.033 9.445 3.775 -2.2242 1.0148 -1.1404 30126TIP3 OH246951 2.575 7.841 10.920 -0.0936 -0.2385 0.1178 30126TIP3 H146952 2.640 7.779 10.888 1.2225 0.8627 0.5675 30126TIP3 H246953 2.512 7.787 10.968 0.1431 -1.3980 -0.8198 30127TIP3 OH246954 2.241 4.688 3.597 -0.8228 0.1971 0.3471 30127TIP3 H146955 2.248 4.594 3.582 -0.1963 -0.0759 2.1524 30127TIP3 H246956 2.194 4.721 3.520 1.1532 -1.1951 -1.5926 30128TIP3 OH246957 9.864 6.121 12.727 0.6273 0.1039 0.4881 30128TIP3 H146958 9.879 6.215 12.739 -0.1140 0.0702 1.9526 30128TIP3 H246959 9.951 6.085 12.714 0.9985 0.9188 0.6118 30129TIP3 OH246960 6.626 4.625 0.471 -0.2484 0.1240 0.3153 30129TIP3 H146961 6.643 4.633 0.377 -0.1978 1.6542 0.4328 30129TIP3 H246962 6.693 4.565 0.503 -1.1276 -1.5525 -0.8467 30130TIP3 OH246963 3.044 4.657 9.588 -0.4108 0.4941 0.2621 30130TIP3 H146964 2.991 4.658 9.509 0.3632 -0.5236 -0.2973 30130TIP3 H246965 3.131 4.627 9.559 0.5609 2.3373 1.1110 30131TIP3 OH246966 1.901 9.821 1.848 -0.3053 -0.0081 -0.5979 30131TIP3 H146967 1.886 9.740 1.896 -0.6564 0.3845 -0.0224 30131TIP3 H246968 1.993 9.842 1.865 -0.5746 0.4260 0.3946 30132TIP3 OH246969 6.670 3.081 12.980 -0.0632 0.0949 0.0441 30132TIP3 H146970 6.691 3.128 13.061 -1.8140 0.2347 0.4407 30132TIP3 H246971 6.655 2.991 13.008 -0.9871 0.2082 -0.0711 30133TIP3 OH246972 0.479 9.642 1.762 0.3177 -0.3986 -0.1143 30133TIP3 H146973 0.448 9.707 1.699 0.9642 1.3717 1.2663 30133TIP3 H246974 0.400 9.607 1.803 -0.0376 0.7621 0.2416 30134TIP3 OH246975 4.079 2.491 3.230 0.1386 0.4027 -0.4103 30134TIP3 H146976 4.132 2.562 3.266 0.2242 -0.2793 0.8503 30134TIP3 H246977 4.125 2.412 3.254 -1.2105 -0.1937 0.3227 30135TIP3 OH246978 4.498 3.783 0.301 0.4202 0.2084 -0.1319 30135TIP3 H146979 4.403 3.768 0.301 0.1771 1.6521 -0.5428 30135TIP3 H246980 4.514 3.836 0.379 1.0545 -0.8471 0.4859 30136TIP3 OH246981 5.698 3.122 2.473 -0.0633 0.1833 0.1286 30136TIP3 H146982 5.755 3.105 2.398 0.1194 -1.2539 0.5582 30136TIP3 H246983 5.610 3.104 2.441 -0.1507 1.0493 -0.1457 30137TIP3 OH246984 4.852 7.142 0.876 -0.2908 -0.3429 -0.0955 30137TIP3 H146985 4.923 7.176 0.820 -0.3721 -2.0936 -1.3400 30137TIP3 H246986 4.841 7.052 0.848 -1.8164 -0.6427 1.3373 30138TIP3 OH246987 5.458 4.995 2.541 0.7891 -0.2016 0.5582 30138TIP3 H146988 5.486 4.921 2.487 -2.9209 -1.5178 0.1386 30138TIP3 H246989 5.460 4.961 2.630 0.6114 -0.2861 0.5309 30139TIP3 OH246990 3.324 11.529 2.565 0.0917 1.0244 0.3360 30139TIP3 H146991 3.412 11.553 2.537 0.7312 -1.3331 0.1459 30139TIP3 H246992 3.275 11.518 2.484 1.3215 -3.5164 -0.0134 30140TIP3 OH246993 7.627 4.489 9.502 1.0367 -0.4588 -0.1356 30140TIP3 H146994 7.697 4.530 9.553 0.4889 -0.3238 0.5265 30140TIP3 H246995 7.637 4.395 9.518 3.3667 -0.8395 -3.0185 30141TIP3 OH246996 0.425 6.821 3.833 -0.1391 0.1428 0.5184 30141TIP3 H146997 0.369 6.861 3.899 0.2940 -1.7793 2.1362 30141TIP3 H246998 0.373 6.749 3.798 1.5216 -2.3466 2.7865 30142TIP3 OH246999 10.160 5.522 11.141 0.0173 -0.5525 -1.0128 30142TIP3 H147000 10.145 5.519 11.046 -0.1987 -1.1434 -0.9652 30142TIP3 H247001 10.093 5.465 11.177 1.6882 -2.4263 -0.7076 30143TIP3 OH247002 5.482 6.533 1.509 -0.0391 -0.6021 -0.6309 30143TIP3 H147003 5.537 6.455 1.495 1.9642 0.8124 -0.9884 30143TIP3 H247004 5.453 6.526 1.600 -0.0595 -1.8643 -0.7159 30144TIP3 OH247005 3.557 7.598 10.853 0.7458 0.1441 -0.3245 30144TIP3 H147006 3.614 7.641 10.789 -0.1307 0.8730 -0.6403 30144TIP3 H247007 3.545 7.664 10.922 -1.8898 1.1133 -1.5683 30145TIP3 OH247008 2.519 7.589 8.713 -0.0690 0.0403 -0.4178 30145TIP3 H147009 2.431 7.572 8.678 -0.2411 1.7953 -0.9733 30145TIP3 H247010 2.575 7.590 8.635 0.3829 -0.6762 -0.1074 30146TIP3 OH247011 4.216 3.233 12.141 0.4018 -0.3170 0.0680 30146TIP3 H147012 4.187 3.281 12.218 0.2452 2.2671 -1.4749 30146TIP3 H247013 4.156 3.260 12.071 2.7662 0.4567 -1.8102 30147TIP3 OH247014 10.811 1.897 13.467 0.2464 -0.3401 0.2946 30147TIP3 H147015 10.889 1.850 13.440 0.4788 1.1826 -1.9071 30147TIP3 H247016 10.740 1.833 13.457 0.9601 -1.1940 0.5906 30148TIP3 OH247017 2.330 7.888 11.831 0.8660 -0.6484 0.0854 30148TIP3 H147018 2.344 7.819 11.895 0.3904 -0.0274 0.8724 30148TIP3 H247019 2.269 7.850 11.768 0.6847 -0.9807 0.4576 30149TIP3 OH247020 7.786 4.785 4.018 0.1759 -0.0513 0.0975 30149TIP3 H147021 7.697 4.806 4.045 0.4597 2.0467 -0.4240 30149TIP3 H247022 7.778 4.705 3.967 -1.7363 1.1082 -1.5719 30150TIP3 OH247023 9.346 4.261 3.307 -0.2225 -0.4235 -0.8245 30150TIP3 H147024 9.274 4.288 3.364 0.7739 2.0984 -0.6158 30150TIP3 H247025 9.327 4.304 3.223 1.3957 0.9493 -0.5292 30151TIP3 OH247026 3.936 5.022 0.702 -0.0915 0.0472 -0.2377 30151TIP3 H147027 4.024 5.011 0.738 0.9778 1.8679 -2.0665 30151TIP3 H247028 3.907 5.108 0.734 -1.0268 -0.3289 -0.0344 30152TIP3 OH247029 8.347 9.144 1.875 -0.4457 0.3356 0.3840 30152TIP3 H147030 8.297 9.092 1.813 0.2268 2.2648 -1.9395 30152TIP3 H247031 8.311 9.233 1.867 2.7168 1.6710 -0.9272 30153TIP3 OH247032 7.854 10.243 9.616 -0.1552 -0.0229 0.2041 30153TIP3 H147033 7.792 10.243 9.543 -1.0033 1.1435 0.8856 30153TIP3 H247034 7.930 10.194 9.583 -1.3060 -1.2513 -0.7405 30154TIP3 OH247035 2.124 9.931 0.637 0.3896 0.2093 0.2871 30154TIP3 H147036 2.127 9.994 0.565 0.5083 0.2850 0.3597 30154TIP3 H247037 2.144 9.847 0.596 -0.8218 0.0494 -0.0099 30155TIP3 OH247038 9.564 7.449 0.794 -0.0173 0.1649 0.2067 30155TIP3 H147039 9.485 7.479 0.749 0.3430 -1.3393 -1.5346 30155TIP3 H247040 9.575 7.510 0.866 -1.5843 1.6858 -0.7687 30156TIP3 OH247041 2.581 5.641 3.231 0.1915 -0.2199 0.4670 30156TIP3 H147042 2.673 5.653 3.257 -0.0564 -1.1655 1.8778 30156TIP3 H247043 2.559 5.553 3.262 -0.6608 -0.7436 -1.4947 30157TIP3 OH247044 5.840 8.852 2.003 -0.1070 -0.3138 1.0133 30157TIP3 H147045 5.881 8.779 2.050 -0.4544 -1.9628 -1.0795 30157TIP3 H247046 5.845 8.827 1.911 -0.3433 2.3077 0.2113 30158TIP3 OH247047 9.030 10.942 13.316 -0.2589 0.1771 -0.5180 30158TIP3 H147048 8.997 11.006 13.379 0.7663 -0.3518 0.6106 30158TIP3 H247049 8.956 10.924 13.259 -0.5832 2.3065 -0.8434 30159TIP3 OH247050 0.109 6.353 1.014 -0.0463 -0.2427 0.1207 30159TIP3 H147051 0.202 6.372 1.002 0.0710 0.2996 1.6243 30159TIP3 H247052 0.070 6.363 0.927 0.9777 1.3995 -0.1934 30160TIP3 OH247053 9.448 8.123 3.345 0.3924 0.5175 -0.0017 30160TIP3 H147054 9.371 8.163 3.304 0.7328 0.5686 -0.6075 30160TIP3 H247055 9.502 8.096 3.271 1.0891 0.7446 0.4181 30161TIP3 OH247056 1.019 3.426 1.392 0.0897 0.1526 -0.6634 30161TIP3 H147057 1.053 3.380 1.316 -0.5616 -0.5058 -0.5664 30161TIP3 H247058 0.958 3.364 1.432 1.1689 0.0738 0.9691 30162TIP3 OH247059 8.771 9.910 0.705 -0.3636 -0.1456 -0.5285 30162TIP3 H147060 8.723 9.989 0.731 -0.5876 -0.5082 0.1975 30162TIP3 H247061 8.819 9.935 0.626 -0.6465 0.6331 -0.4582 30163TIP3 OH247062 2.641 8.798 11.141 0.3689 -0.9076 -0.1497 30163TIP3 H147063 2.697 8.818 11.065 2.4240 -0.0691 1.4678 30163TIP3 H247064 2.556 8.835 11.119 1.3526 0.7495 -1.4149 30164TIP3 OH247065 5.295 7.747 0.664 0.2166 -0.4826 0.2621 30164TIP3 H147066 5.379 7.771 0.624 0.1663 0.1729 0.5314 30164TIP3 H247067 5.319 7.697 0.742 0.3343 -1.0802 -0.1548 30165TIP3 OH247068 3.461 7.244 4.560 0.1268 0.0112 0.2813 30165TIP3 H147069 3.447 7.333 4.530 1.0990 0.1118 0.0944 30165TIP3 H247070 3.520 7.252 4.634 3.3796 -0.6544 -1.9912 30166TIP3 OH247071 3.292 3.802 9.915 -0.2371 -0.0116 0.0901 30166TIP3 H147072 3.217 3.843 9.959 -0.5748 0.0299 -0.5226 30166TIP3 H247073 3.340 3.876 9.877 1.4137 0.2265 2.3986 30167TIP3 OH247074 0.217 7.718 1.382 -0.0744 -0.0403 0.0078 30167TIP3 H147075 0.161 7.779 1.334 0.7319 -0.4291 -1.4772 30167TIP3 H247076 0.306 7.740 1.356 0.3823 -0.3722 1.2270 30168TIP3 OH247077 5.906 5.147 1.971 -0.3454 -0.9730 -0.0069 30168TIP3 H147078 5.935 5.218 1.915 -2.0149 0.7702 1.2101 30168TIP3 H247079 5.982 5.126 2.026 -1.0774 3.6447 3.3177 30169TIP3 OH247080 8.860 7.802 4.053 -0.3591 -0.1521 -0.5249 30169TIP3 H147081 8.910 7.881 4.072 1.0143 -0.6772 -1.7254 30169TIP3 H247082 8.872 7.747 4.130 1.9021 -0.6950 -1.1781 30170TIP3 OH247083 9.213 9.644 1.353 -0.1348 0.0368 -0.4580 30170TIP3 H147084 9.156 9.567 1.351 -0.2273 0.1052 -0.5206 30170TIP3 H247085 9.169 9.707 1.296 -0.6310 0.5324 0.4432 30171TIP3 OH247086 11.362 6.659 0.889 0.8155 0.9691 -0.6018 30171TIP3 H147087 11.361 6.626 0.800 1.2244 0.3081 -0.3685 30171TIP3 H247088 11.271 6.677 0.910 0.6133 0.1981 -0.8143 30172TIP3 OH247089 4.044 4.210 5.153 -0.0255 -0.3191 -0.6964 30172TIP3 H147090 4.018 4.139 5.094 -1.8790 -0.6540 0.4652 30172TIP3 H247091 4.116 4.174 5.204 0.9034 -0.3825 -2.0153 30173TIP3 OH247092 6.215 4.883 5.119 0.0256 -0.3397 -0.2584 30173TIP3 H147093 6.223 4.797 5.077 0.5044 -0.8449 0.8360 30173TIP3 H247094 6.135 4.876 5.171 -0.0869 -0.0124 -0.3827 30174TIP3 OH247095 10.267 7.976 1.686 -0.2225 -0.1207 0.5050 30174TIP3 H147096 10.304 7.891 1.710 -2.9081 -0.9877 1.9049 30174TIP3 H247097 10.305 7.995 1.601 1.2683 -2.1939 0.6224 30175TIP3 OH247098 2.199 6.516 3.065 -0.8347 0.3773 0.1362 30175TIP3 H147099 2.112 6.545 3.038 -1.2627 0.4106 1.4871 30175TIP3 H247100 2.186 6.427 3.097 -0.1621 -0.0239 -0.6616 30176TIP3 OH247101 5.455 11.599 1.104 0.4141 0.2464 -0.3968 30176TIP3 H147102 5.420 11.547 1.176 0.8411 0.4772 -0.0187 30176TIP3 H247103 5.548 11.579 1.102 0.5120 0.6963 -0.4962 30177TIP3 OH247104 2.854 8.336 4.261 0.7603 0.0827 0.3174 30177TIP3 H147105 2.777 8.356 4.314 1.2682 -0.9236 1.4722 30177TIP3 H247106 2.888 8.422 4.234 0.4382 0.6153 1.5589 30178TIP3 OH247107 5.232 4.819 4.362 -0.3933 -0.0921 -0.4246 30178TIP3 H147108 5.139 4.840 4.366 -0.3935 -0.0685 -0.5627 30178TIP3 H247109 5.268 4.880 4.298 -0.4694 -0.7712 -1.1258 30179TIP3 OH247110 9.117 11.292 10.823 0.1615 -0.9794 -0.3747 30179TIP3 H147111 9.198 11.255 10.857 0.3948 -0.7812 -0.7078 30179TIP3 H247112 9.101 11.369 10.878 1.8726 0.8217 -2.1954 30180TIP3 OH247113 6.838 8.356 12.798 -0.1742 -0.3938 -0.0548 30180TIP3 H147114 6.788 8.427 12.758 0.0961 -1.5067 -2.5510 30180TIP3 H247115 6.772 8.291 12.821 -0.0985 -0.9730 -1.4123 30181TIP3 OH247116 3.375 10.095 5.024 0.0805 0.1543 -0.1589 30181TIP3 H147117 3.325 10.057 4.951 -1.4941 1.5314 0.1282 30181TIP3 H247118 3.311 10.150 5.070 0.7546 -1.3537 2.8337 30182TIP3 OH247119 10.410 3.037 12.191 0.0987 -0.3701 -0.1562 30182TIP3 H147120 10.456 3.081 12.263 0.3491 0.4120 -0.7915 30182TIP3 H247121 10.455 3.066 12.112 0.1392 -1.6033 -0.6208 30183TIP3 OH247122 10.018 0.376 0.171 -0.3834 0.9104 0.3985 30183TIP3 H147123 10.082 0.434 0.131 0.4641 -0.4295 -0.2553 30183TIP3 H247124 9.938 0.428 0.177 0.7786 2.6728 1.3739 30184TIP3 OH247125 2.060 10.996 0.052 0.4645 -0.7700 0.0507 30184TIP3 H147126 1.976 11.023 0.014 0.7743 -1.3738 -1.1406 30184TIP3 H247127 2.113 11.076 0.055 0.1266 -0.5449 0.0198 30185TIP3 OH247128 4.833 3.799 13.123 -0.1349 -0.1300 -0.4159 30185TIP3 H147129 4.752 3.764 13.086 -1.0448 0.9618 0.4572 30185TIP3 H247130 4.817 3.801 13.217 -0.2011 2.6997 -0.4180 30186TIP3 OH247131 2.547 0.987 4.977 0.6146 0.0367 0.1201 30186TIP3 H147132 2.563 0.942 5.059 0.7471 -0.5648 -0.2302 30186TIP3 H247133 2.452 0.997 4.973 0.6333 0.4171 0.5222 30187TIP3 OH247134 9.935 6.163 10.322 -0.0813 -0.0920 0.7580 30187TIP3 H147135 10.030 6.155 10.324 0.0374 0.0119 -1.7915 30187TIP3 H247136 9.918 6.257 10.328 -0.0362 -0.1136 1.2485 30188TIP3 OH247137 4.671 9.675 11.617 -0.5444 0.4395 0.3910 30188TIP3 H147138 4.653 9.686 11.710 1.9550 0.1569 0.9566 30188TIP3 H247139 4.691 9.582 11.607 -0.3394 0.5579 -0.3523 30189TIP3 OH247140 2.658 9.074 0.214 -0.1121 0.2227 0.2649 30189TIP3 H147141 2.672 9.116 0.298 1.5145 -0.9175 0.6028 30189TIP3 H247142 2.651 8.981 0.234 0.7124 -0.1085 -0.8788 30190TIP3 OH247143 8.290 8.552 1.954 -0.1332 -0.2341 -0.8819 30190TIP3 H147144 8.381 8.567 1.930 0.1966 1.2747 1.0458 30190TIP3 H247145 8.272 8.462 1.929 1.1057 0.1841 -3.5597 30191TIP3 OH247146 1.001 0.999 0.358 -0.3762 -0.0161 0.1037 30191TIP3 H147147 1.093 0.982 0.379 -0.4232 -0.9827 -0.4005 30191TIP3 H247148 0.952 0.945 0.419 -0.6314 0.7863 0.6258 30192TIP3 OH247149 2.296 3.366 3.266 0.0452 -0.1548 -0.2242 30192TIP3 H147150 2.349 3.314 3.326 1.2174 1.0530 -0.1658 30192TIP3 H247151 2.297 3.454 3.304 -2.5698 -0.1918 0.1319 30193TIP3 OH247152 11.142 8.238 13.472 0.3018 -0.4194 -0.0418 30193TIP3 H147153 11.052 8.238 13.441 0.5659 -0.6136 -0.8245 30193TIP3 H247154 11.186 8.304 13.418 0.2955 0.7905 1.3722 30194TIP3 OH247155 9.052 4.840 3.248 0.4469 0.3523 -0.2414 30194TIP3 H147156 9.119 4.869 3.310 0.7467 -0.1453 -0.3265 30194TIP3 H247157 9.058 4.744 3.249 -1.8138 0.1593 1.4762 30195TIP3 OH247158 5.073 6.723 4.301 0.0249 -0.4108 -0.1409 30195TIP3 H147159 5.117 6.763 4.376 -0.3002 -0.0934 -0.1171 30195TIP3 H247160 4.982 6.713 4.330 -0.5193 1.3387 -1.0994 30196TIP3 OH247161 4.735 6.716 3.401 0.0121 -0.1496 -0.1734 30196TIP3 H147162 4.761 6.795 3.448 -1.6354 -0.2874 1.0562 30196TIP3 H247163 4.801 6.651 3.425 1.2199 0.7486 -0.9740 30197TIP3 OH247164 11.330 5.969 4.873 -0.2599 0.3865 0.4938 30197TIP3 H147165 11.301 5.893 4.823 2.8544 -1.4322 1.1926 30197TIP3 H247166 11.359 5.933 4.957 -0.3669 2.6314 1.5748 30198TIP3 OH247167 8.768 8.625 3.149 -0.7762 0.1356 0.3420 30198TIP3 H147168 8.741 8.615 3.057 0.3349 1.1603 -0.1193 30198TIP3 H247169 8.788 8.718 3.158 -0.2320 -0.0763 1.4458 30199TIP3 OH247170 1.304 3.191 0.633 -0.4171 -0.7626 -0.1111 30199TIP3 H147171 1.299 3.252 0.559 -0.8351 -0.8802 -0.1844 30199TIP3 H247172 1.381 3.138 0.615 -1.1245 -1.5098 -1.0329 30200TIP3 OH247173 5.001 9.611 4.284 -0.7336 -0.0758 -0.4967 30200TIP3 H147174 5.027 9.678 4.221 3.4342 -1.2447 -0.3503 30200TIP3 H247175 4.986 9.660 4.365 0.3585 0.9065 -0.8491 30201TIP3 OH247176 5.919 7.711 4.163 0.1058 -0.6648 0.4916 30201TIP3 H147177 5.920 7.806 4.149 1.0682 -0.3032 2.6869 30201TIP3 H247178 5.894 7.700 4.255 -0.2860 -2.5662 0.2012 30202TIP3 OH247179 0.260 10.074 3.878 0.7673 -0.7959 -0.1873 30202TIP3 H147180 0.335 10.133 3.871 0.9285 -0.7670 1.4854 30202TIP3 H247181 0.195 10.112 3.819 1.2134 0.5423 0.1312 30203TIP3 OH247182 1.103 4.644 3.157 0.3901 0.2370 0.3490 30203TIP3 H147183 1.177 4.695 3.123 -0.3752 -1.4260 -4.8198 30203TIP3 H247184 1.026 4.695 3.132 -0.2638 -1.4865 -1.4345 30204TIP3 OH247185 2.837 7.956 4.965 0.8242 0.3600 0.8792 30204TIP3 H147186 2.868 8.006 5.041 2.0368 1.7921 -0.4637 30204TIP3 H247187 2.767 8.010 4.928 -0.1576 -0.6085 1.2638 30205TIP3 OH247188 5.576 8.909 9.908 0.2665 -0.2854 0.5225 30205TIP3 H147189 5.604 8.992 9.945 -0.2672 -0.6522 1.8197 30205TIP3 H247190 5.655 8.871 9.871 0.1465 1.7094 -2.0717 30206TIP3 OH247191 0.746 4.888 13.002 0.0838 0.5320 0.3111 30206TIP3 H147192 0.758 4.795 12.985 1.3306 0.2468 2.4801 30206TIP3 H247193 0.801 4.907 13.078 -1.4187 2.6797 0.9693 30207TIP3 OH247194 1.441 5.250 4.185 0.0110 -0.1918 0.1783 30207TIP3 H147195 1.363 5.199 4.162 -1.2854 1.7889 -0.0220 30207TIP3 H247196 1.409 5.316 4.247 1.2234 1.5564 -0.9817 30208TIP3 OH247197 1.439 9.052 4.410 -0.5493 0.1293 0.3753 30208TIP3 H147198 1.397 9.055 4.496 1.9172 -0.8450 1.7325 30208TIP3 H247199 1.416 8.966 4.375 1.7558 -1.2710 2.0225 30209TIP3 OH247200 5.283 5.690 2.824 -0.6368 -0.3776 0.0691 30209TIP3 H147201 5.248 5.694 2.913 0.0431 -1.5853 0.4144 30209TIP3 H247202 5.344 5.764 2.819 -0.6501 -0.3261 0.6236 30210TIP3 OH247203 5.189 3.862 5.167 0.2148 0.5706 0.6315 30210TIP3 H147204 5.108 3.867 5.118 -0.0376 0.4943 1.0363 30210TIP3 H247205 5.239 3.792 5.125 -0.1337 0.2900 0.6884 30211TIP3 OH247206 9.649 7.433 4.726 0.5124 -0.6161 0.3727 30211TIP3 H147207 9.702 7.459 4.650 -2.5655 0.9667 -1.4654 30211TIP3 H247208 9.660 7.338 4.732 2.4660 -0.5028 -0.7355 30212TIP3 OH247209 1.120 5.069 9.985 -0.1644 -0.4413 0.3560 30212TIP3 H147210 1.058 5.069 9.912 2.1345 2.2777 -1.8334 30212TIP3 H247211 1.107 5.153 10.028 -0.0376 -1.1280 1.7955 30213TIP3 OH247212 2.403 2.182 10.875 -0.1170 -0.3618 -0.0385 30213TIP3 H147213 2.434 2.167 10.785 -0.1592 0.8934 -0.2780 30213TIP3 H247214 2.484 2.192 10.926 -0.0916 0.1900 -0.1765 30214TIP3 OH247215 4.941 3.739 10.345 -0.0488 -0.0593 -0.5569 30214TIP3 H147216 4.871 3.794 10.380 0.2893 1.3065 -1.9000 30214TIP3 H247217 4.926 3.739 10.250 2.6816 1.7517 -1.1346 30215TIP3 OH247218 7.608 10.104 1.820 -0.1978 0.1904 -0.0358 30215TIP3 H147219 7.644 10.016 1.813 -0.7685 0.0136 -1.0296 30215TIP3 H247220 7.538 10.106 1.754 0.8593 1.8948 -1.1868 30216TIP3 OH247221 1.029 2.352 3.907 -0.5231 0.1067 0.8158 30216TIP3 H147222 1.089 2.421 3.879 1.7100 -2.3173 -0.8086 30216TIP3 H247223 1.061 2.325 3.993 -0.4615 0.0807 0.7845 30217TIP3 OH247224 4.827 10.165 2.091 -0.2468 -0.5331 -0.4325 30217TIP3 H147225 4.844 10.072 2.082 -0.6277 -0.5244 -1.4300 30217TIP3 H247226 4.782 10.189 2.009 -0.1778 0.5103 -0.1796 30218TIP3 OH247227 9.705 5.631 4.228 0.0832 -0.0365 0.4918 30218TIP3 H147228 9.686 5.717 4.191 -3.2157 1.0303 3.9581 30218TIP3 H247229 9.773 5.648 4.293 0.8318 -0.5007 -0.1520 30219TIP3 OH247230 5.678 0.560 2.087 0.6038 -0.7720 -0.1978 30219TIP3 H147231 5.624 0.623 2.038 0.4442 -1.3347 -0.7546 30219TIP3 H247232 5.765 0.567 2.048 0.1287 -2.3343 -1.6670 30220TIP3 OH247233 8.451 2.125 3.372 0.2649 -0.9033 0.1404 30220TIP3 H147234 8.382 2.103 3.435 -1.3030 1.9801 -0.3429 30220TIP3 H247235 8.484 2.210 3.402 2.0822 -1.2034 -0.8941 30221TIP3 OH247236 5.126 3.631 3.477 0.2573 0.3710 -0.3987 30221TIP3 H147237 5.217 3.603 3.491 -0.3720 -0.3287 3.0919 30221TIP3 H247238 5.091 3.568 3.415 1.4318 -1.0266 0.3063 30222TIP3 OH247239 1.771 8.466 3.963 -0.0665 -0.1107 -0.1111 30222TIP3 H147240 1.755 8.390 3.906 0.5095 0.1650 -0.6623 30222TIP3 H247241 1.789 8.538 3.902 0.9991 0.0949 0.4185 30223TIP3 OH247242 1.938 3.437 2.837 -0.0746 0.0906 -0.1551 30223TIP3 H147243 1.856 3.453 2.884 -0.1507 0.1402 -0.3041 30223TIP3 H247244 2.006 3.442 2.904 0.1544 3.1183 -0.5015 30224TIP3 OH247245 2.131 10.158 4.048 -0.0293 0.1764 0.5933 30224TIP3 H147246 2.057 10.215 4.028 0.1817 1.0003 2.0338 30224TIP3 H247247 2.097 10.097 4.113 0.6081 0.7270 1.4638 30225TIP3 OH247248 0.582 7.092 1.491 -0.6511 -0.6982 0.2213 30225TIP3 H147249 0.667 7.061 1.524 -0.4338 1.4746 1.8626 30225TIP3 H247250 0.604 7.144 1.413 -0.4356 0.0884 0.8021 30226TIP3 OH247251 0.317 0.936 3.851 -0.1170 0.2263 0.2754 30226TIP3 H147252 0.249 0.876 3.883 -0.3009 0.5734 0.5470 30226TIP3 H247253 0.279 0.977 3.774 -0.5841 1.0984 0.9534 30227TIP3 OH247254 0.498 9.874 3.324 0.0097 -0.8485 -0.6408 30227TIP3 H147255 0.581 9.857 3.280 -0.4018 -0.0401 -1.7614 30227TIP3 H247256 0.476 9.791 3.366 0.9939 -1.2954 -0.9832 30228TIP3 OH247257 6.750 5.153 1.636 -0.0347 0.3010 0.7047 30228TIP3 H147258 6.795 5.121 1.558 0.4816 1.7289 0.3794 30228TIP3 H247259 6.665 5.184 1.604 -1.3189 -2.3482 1.3106 30229TIP3 OH247260 10.570 1.300 2.240 -0.1099 0.1044 -0.2796 30229TIP3 H147261 10.570 1.307 2.336 0.4912 -0.6605 -0.2052 30229TIP3 H247262 10.478 1.309 2.215 -0.1225 1.8118 0.2274 30230TIP3 OH247263 2.057 6.889 1.262 -0.0864 0.1151 0.2467 30230TIP3 H147264 2.030 6.798 1.250 0.5184 0.1069 -1.2372 30230TIP3 H247265 1.974 6.938 1.265 -0.3779 -0.3132 -0.5273 30231TIP3 OH247266 5.161 8.143 8.564 0.4766 -0.1025 0.1118 30231TIP3 H147267 5.126 8.210 8.623 0.1257 0.8353 -1.1211 30231TIP3 H247268 5.241 8.113 8.606 1.3423 2.0388 0.0932 30232TIP3 OH247269 10.566 1.311 12.218 0.7789 0.3802 -0.5204 30232TIP3 H147270 10.643 1.269 12.256 1.0645 -0.7433 -2.2413 30232TIP3 H247271 10.578 1.302 12.124 -2.1431 -1.0950 -0.8283 30233TIP3 OH247272 0.634 2.545 1.312 0.1108 -0.4955 0.3312 30233TIP3 H147273 0.664 2.463 1.272 -1.0337 -0.9533 0.3744 30233TIP3 H247274 0.703 2.608 1.292 1.5859 -1.7207 1.2754 30234TIP3 OH247275 9.987 9.705 1.458 0.0706 -0.0604 0.0223 30234TIP3 H147276 10.024 9.772 1.516 0.1406 -0.3407 0.3047 30234TIP3 H247277 9.920 9.752 1.407 0.1890 0.2456 0.1448 30235TIP3 OH247278 4.423 4.563 3.633 0.5768 0.2132 0.2540 30235TIP3 H147279 4.477 4.489 3.663 1.2615 0.8948 0.7487 30235TIP3 H247280 4.481 4.615 3.578 -0.2278 -0.1878 -1.0220 30236TIP3 OH247281 2.772 4.082 0.937 -0.0649 0.3493 -0.7380 30236TIP3 H147282 2.781 4.041 1.022 1.6587 -0.4812 -1.2599 30236TIP3 H247283 2.858 4.123 0.921 -1.0211 2.3220 -1.1765 30237TIP3 OH247284 9.340 9.690 2.220 -0.6537 0.0169 0.1832 30237TIP3 H147285 9.406 9.648 2.166 -2.3557 -1.3383 -0.9622 30237TIP3 H247286 9.307 9.620 2.277 -2.2657 0.1974 -0.4795 30238TIP3 OH247287 1.860 7.137 1.816 0.3372 -0.5020 -0.3233 30238TIP3 H147288 1.873 7.058 1.868 -0.2672 0.7720 1.8798 30238TIP3 H247289 1.945 7.153 1.775 0.7439 -1.7333 -0.0134 30239TIP3 OH247290 9.085 11.337 1.608 0.1136 0.7542 0.3389 30239TIP3 H147291 9.154 11.278 1.637 -0.3779 0.3715 0.7394 30239TIP3 H247292 9.131 11.417 1.581 0.5632 1.2991 2.5591 30240TIP3 OH247293 7.308 6.343 1.579 0.1482 0.5237 -0.0201 30240TIP3 H147294 7.222 6.318 1.612 0.2475 0.4971 0.2234 30240TIP3 H247295 7.309 6.314 1.488 0.3822 -0.6738 0.3453 30241TIP3 OH247296 2.035 9.865 4.444 0.4214 -0.2355 -0.0653 30241TIP3 H147297 1.964 9.928 4.432 0.8696 -0.1682 -3.2046 30241TIP3 H247298 2.114 9.919 4.444 0.6597 -0.5809 0.0123 30242TIP3 OH247299 4.457 9.542 11.836 0.0169 -0.3947 0.6674 30242TIP3 H147300 4.433 9.625 11.879 0.9140 1.4800 -2.1400 30242TIP3 H247301 4.535 9.513 11.882 0.3084 0.9129 1.0391 30243TIP3 OH247302 0.243 7.865 13.136 0.2367 -0.1067 0.2135 30243TIP3 H147303 0.255 7.958 13.118 -0.1277 -0.0174 0.4082 30243TIP3 H247304 0.172 7.838 13.078 1.3700 -0.6331 -0.9537 30244TIP3 OH247305 9.105 7.989 12.520 -0.0790 0.5748 -0.3194 30244TIP3 H147306 9.147 8.022 12.599 -1.4615 0.8052 0.3474 30244TIP3 H247307 9.102 8.065 12.461 1.2092 0.3311 -0.7371 30245TIP3 OH247308 3.521 5.315 11.542 0.4800 -0.8993 0.6112 30245TIP3 H147309 3.556 5.226 11.541 0.5850 -0.8590 0.7012 30245TIP3 H247310 3.440 5.309 11.491 -0.6459 -1.4976 2.3907 30246TIP3 OH247311 6.968 10.658 2.708 0.2580 0.1059 -0.2764 30246TIP3 H147312 7.022 10.599 2.656 -0.6180 -1.4114 0.4528 30246TIP3 H247313 6.981 10.630 2.798 -2.4383 -0.9972 -0.1323 30247TIP3 OH247314 7.178 5.323 4.253 0.0465 0.6168 -0.1594 30247TIP3 H147315 7.227 5.386 4.305 1.0356 0.2201 -0.5854 30247TIP3 H247316 7.092 5.319 4.294 -0.5517 3.3203 -0.9680 30248TIP3 OH247317 7.270 7.746 1.721 0.1124 0.2051 -0.1640 30248TIP3 H147318 7.325 7.692 1.664 -0.7944 0.0436 -0.8964 30248TIP3 H247319 7.233 7.685 1.784 1.1840 0.3962 0.6918 30249TIP3 OH247320 5.339 8.149 2.932 0.4644 0.4149 0.1578 30249TIP3 H147321 5.389 8.230 2.935 2.1486 -0.5876 0.4353 30249TIP3 H247322 5.310 8.142 2.841 0.9031 0.9772 -0.0266 30250TIP3 OH247323 10.685 8.888 4.510 0.3227 -0.0330 -0.3070 30250TIP3 H147324 10.700 8.921 4.599 -1.0282 0.5397 -0.2565 30250TIP3 H247325 10.633 8.808 4.523 -2.3277 1.5248 -0.5976 30251TIP3 OH247326 8.590 4.823 12.792 0.4751 -0.3586 0.1139 30251TIP3 H147327 8.643 4.896 12.761 -1.1843 0.1226 -1.7854 30251TIP3 H247328 8.515 4.820 12.732 -0.9035 -1.9120 1.7782 30252TIP3 OH247329 2.828 5.669 4.231 -1.1256 0.0465 0.0350 30252TIP3 H147330 2.906 5.614 4.243 -0.6728 0.9150 1.1449 30252TIP3 H247331 2.787 5.633 4.152 -0.8190 -1.8533 0.6853 30253TIP3 OH247332 2.539 8.235 2.256 0.1692 0.3619 -0.7552 30253TIP3 H147333 2.502 8.201 2.175 0.3031 0.3897 -0.8292 30253TIP3 H247334 2.464 8.264 2.307 0.1896 1.9129 -1.5641 30254TIP3 OH247335 3.964 4.920 3.283 0.2264 0.1240 -0.2041 30254TIP3 H147336 3.957 4.863 3.359 0.2449 1.0979 0.5385 30254TIP3 H247337 3.953 4.861 3.208 -0.6303 -0.7214 0.5579 30255TIP3 OH247338 0.389 4.728 3.150 -0.3818 0.2569 0.2959 30255TIP3 H147339 0.484 4.729 3.159 -0.3798 0.4373 0.2576 30255TIP3 H247340 0.368 4.639 3.122 -0.2077 0.2763 0.1060 30256TIP3 OH247341 2.397 5.667 2.668 0.2414 0.5899 -0.3604 30256TIP3 H147342 2.358 5.750 2.642 2.0838 2.0828 1.2971 30256TIP3 H247343 2.420 5.679 2.760 0.4964 -1.8202 -0.0303 30257TIP3 OH247344 0.717 7.485 3.504 0.4203 -0.0160 0.0376 30257TIP3 H147345 0.732 7.421 3.434 3.2498 -0.4978 0.9570 30257TIP3 H247346 0.638 7.453 3.548 -0.2049 -0.8888 -1.6083 30258TIP3 OH247347 7.991 5.642 0.999 -0.2191 -0.2653 -0.5860 30258TIP3 H147348 8.025 5.643 0.909 0.5810 2.2642 -0.3301 30258TIP3 H247349 8.010 5.554 1.031 3.4131 0.0089 -1.5030 30259TIP3 OH247350 9.861 9.177 3.539 -0.4680 -0.1293 0.2170 30259TIP3 H147351 9.941 9.230 3.548 -1.5213 1.7981 -1.0433 30259TIP3 H247352 9.802 9.212 3.606 -1.0644 0.0797 -0.4102 30260TIP3 OH247353 9.142 4.823 1.670 -0.1864 0.0652 -0.0477 30260TIP3 H147354 9.131 4.912 1.636 1.1239 0.1450 -0.3050 30260TIP3 H247355 9.178 4.773 1.597 -1.3120 -0.8015 -0.0381 30261TIP3 OH247356 4.726 2.511 1.064 -0.4161 0.3192 -0.1164 30261TIP3 H147357 4.717 2.546 1.153 -2.4813 0.4935 -0.3431 30261TIP3 H247358 4.786 2.437 1.073 -0.7735 0.1836 1.4833 30262TIP3 OH247359 4.879 7.800 4.246 0.6263 -0.6025 -0.3972 30262TIP3 H147360 4.880 7.810 4.341 -0.6927 -0.3063 -0.3917 30262TIP3 H247361 4.801 7.748 4.228 -0.9873 2.0036 -1.5109 30263TIP3 OH247362 3.133 6.808 4.513 -0.3130 -0.5391 -0.0850 30263TIP3 H147363 3.110 6.861 4.437 -3.6073 -0.8891 0.5419 30263TIP3 H247364 3.183 6.867 4.569 -1.5644 1.0782 -0.5983 30264TIP3 OH247365 5.412 4.908 0.011 -0.5435 -0.0774 0.2065 30264TIP3 H147366 5.475 4.837 0.027 -0.0826 0.9786 4.3256 30264TIP3 H247367 5.462 4.987 0.030 -2.4045 0.9600 0.9752 30265TIP3 OH247368 4.017 6.936 3.878 -0.3151 -0.5751 0.5667 30265TIP3 H147369 4.100 6.894 3.857 -0.5639 -1.1992 0.7841 30265TIP3 H247370 4.014 6.937 3.973 -0.4138 -0.2645 0.5611 30266TIP3 OH247371 0.559 0.276 0.180 -0.1181 -0.4454 0.0422 30266TIP3 H147372 0.534 0.188 0.211 -2.5791 0.0456 -0.3184 30266TIP3 H247373 0.478 0.312 0.144 1.3241 1.1731 -1.8187 30267TIP3 OH247374 5.526 1.532 12.471 0.2967 1.2664 -0.0860 30267TIP3 H147375 5.607 1.580 12.453 -0.2403 1.3619 -2.6489 30267TIP3 H247376 5.551 1.466 12.536 3.2650 -0.7260 -2.9448 30268TIP3 OH247377 6.224 4.540 4.294 -0.1771 0.1446 -0.0670 30268TIP3 H147378 6.282 4.490 4.351 -0.4075 -0.7373 -0.5797 30268TIP3 H247379 6.141 4.543 4.341 0.0091 0.5909 0.2415 30269TIP3 OH247380 3.270 10.613 11.971 -0.3759 0.0119 -0.3557 30269TIP3 H147381 3.197 10.626 12.032 -0.8317 0.5009 -0.9909 30269TIP3 H247382 3.348 10.634 12.022 -0.8211 1.4499 -0.2268 30270TIP3 OH247383 4.922 4.753 4.293 0.3030 0.1704 -0.9877 30270TIP3 H147384 4.959 4.722 4.210 -1.0593 -1.1889 -1.1358 30270TIP3 H247385 4.906 4.673 4.343 0.0506 0.9040 0.1376 30271TIP3 OH247386 1.559 9.039 10.378 0.0370 -0.0951 0.2368 30271TIP3 H147387 1.592 9.060 10.291 0.3173 -0.7574 0.1818 30271TIP3 H247388 1.596 9.107 10.435 1.0677 -0.5199 0.0924 30272TIP3 OH247389 4.363 1.371 11.748 0.0313 0.1408 0.3415 30272TIP3 H147390 4.309 1.357 11.826 0.7118 -0.1526 0.7660 30272TIP3 H247391 4.308 1.424 11.690 0.0371 1.6629 1.6405 30273TIP3 OH247392 8.744 7.639 13.130 0.3504 0.0170 -0.7324 30273TIP3 H147393 8.754 7.645 13.225 1.6598 -0.9147 -0.7897 30273TIP3 H247394 8.700 7.721 13.105 -0.7479 -0.0798 0.7541 30274TIP3 OH247395 5.483 4.407 3.329 0.0292 -0.3148 0.0297 30274TIP3 H147396 5.536 4.333 3.360 0.0154 -0.3458 -0.0216 30274TIP3 H247397 5.509 4.420 3.238 2.1090 1.5506 0.7871 30275TIP3 OH247398 3.216 2.375 1.616 0.1122 -0.9364 0.1375 30275TIP3 H147399 3.129 2.335 1.610 -1.4033 1.5522 2.9792 30275TIP3 H247400 3.226 2.422 1.533 -2.0923 0.0938 0.3550 30276TIP3 OH247401 6.007 11.259 2.382 0.3472 -0.1159 0.2424 30276TIP3 H147402 5.954 11.181 2.366 0.1464 -0.1784 1.1670 30276TIP3 H247403 6.085 11.226 2.428 0.2965 0.2134 0.5676 30277TIP3 OH247404 8.124 5.231 13.402 0.1776 0.2936 -0.2020 30277TIP3 H147405 8.097 5.236 13.494 1.2581 -0.2514 0.1614 30277TIP3 H247406 8.044 5.249 13.353 -0.9661 -1.6191 0.8286 30278TIP3 OH247407 3.750 9.247 4.523 0.8445 -0.2149 -0.3136 30278TIP3 H147408 3.814 9.297 4.472 1.4074 -0.2654 0.3302 30278TIP3 H247409 3.709 9.189 4.459 3.3700 -2.1674 -0.2926 30279TIP3 OH247410 7.896 8.422 9.952 -0.2582 0.0366 -0.5987 30279TIP3 H147411 7.829 8.464 9.899 -0.4818 -0.7958 -0.9921 30279TIP3 H247412 7.955 8.380 9.889 1.2384 1.5932 -0.3161 30280TIP3 OH247413 9.575 9.515 3.419 0.0894 -0.0484 -0.2976 30280TIP3 H147414 9.657 9.483 3.458 -0.4352 -1.0161 0.0204 30280TIP3 H247415 9.591 9.608 3.405 1.0128 -0.0875 0.3772 30281TIP3 OH247416 3.131 6.574 3.667 0.6042 0.3769 -0.0905 30281TIP3 H147417 3.080 6.601 3.744 0.1422 0.3885 -0.3909 30281TIP3 H247418 3.217 6.612 3.680 0.0373 1.8458 -0.3981 30282TIP3 OH247419 3.352 7.060 4.923 0.1344 -0.1835 -0.0983 30282TIP3 H147420 3.372 7.146 4.888 0.7016 -0.4755 -0.5254 30282TIP3 H247421 3.427 7.040 4.979 0.4671 -0.7765 -0.7325 30283TIP3 OH247422 10.360 4.835 0.421 -0.3284 -0.3347 -0.2264 30283TIP3 H147423 10.446 4.801 0.442 -0.6785 -0.9910 0.1618 30283TIP3 H247424 10.299 4.771 0.457 -0.9763 -0.0426 -0.7782 30284TIP3 OH247425 6.548 0.786 1.714 -0.6011 -0.2690 -0.1647 30284TIP3 H147426 6.569 0.763 1.624 0.0244 -1.2565 0.2234 30284TIP3 H247427 6.469 0.735 1.734 -0.5041 -0.3602 -0.0181 30285TIP3 OH247428 10.250 6.653 1.541 -0.4893 0.4607 -0.1218 30285TIP3 H147429 10.160 6.636 1.512 -0.5222 0.1621 0.1565 30285TIP3 H247430 10.254 6.618 1.630 0.5989 -1.8187 -0.9831 30286TIP3 OH247431 8.629 3.073 11.403 -0.4475 0.3391 -0.2148 30286TIP3 H147432 8.575 3.134 11.353 -0.8432 -0.3812 -0.6850 30286TIP3 H247433 8.591 3.074 11.491 -1.2441 -0.1558 -0.5393 30287TIP3 OH247434 7.134 1.530 3.625 -0.1554 -0.0543 0.4364 30287TIP3 H147435 7.107 1.481 3.548 0.9824 1.2680 -0.8652 30287TIP3 H247436 7.153 1.618 3.592 0.1338 0.6166 2.2744 30288TIP3 OH247437 4.117 0.263 0.766 -0.0831 -0.3504 0.0684 30288TIP3 H147438 4.120 0.201 0.839 -1.2712 0.9376 1.2738 30288TIP3 H247439 4.076 0.214 0.695 -2.9210 -0.4749 1.6216 30289TIP3 OH247440 11.360 11.538 12.644 0.3348 0.4454 -0.6984 30289TIP3 H147441 11.390 11.603 12.581 -0.7065 0.6012 -1.0398 30289TIP3 H247442 11.310 11.587 12.709 0.1661 0.0853 -0.5509 30290TIP3 OH247443 0.776 10.946 3.058 0.1713 -0.2136 0.5757 30290TIP3 H147444 0.844 10.941 2.991 -0.9569 -1.1828 -0.5365 30290TIP3 H247445 0.798 11.025 3.108 0.6335 0.9476 -1.3576 30291TIP3 OH247446 10.307 8.416 2.936 0.1313 -0.6790 -0.3142 30291TIP3 H147447 10.289 8.507 2.964 -0.5556 -1.2372 1.2043 30291TIP3 H247448 10.243 8.364 2.984 1.7856 -2.1799 0.3676 30292TIP3 OH247449 5.544 8.890 4.819 0.0011 -0.1222 -0.1200 30292TIP3 H147450 5.624 8.865 4.773 -0.0836 -1.0235 0.2029 30292TIP3 H247451 5.473 8.875 4.756 -0.1607 -1.7731 0.4044 30293TIP3 OH247452 3.896 1.012 1.784 -0.5942 -0.1907 0.7473 30293TIP3 H147453 3.906 1.103 1.814 0.3249 -0.2580 0.6776 30293TIP3 H247454 3.802 1.000 1.777 -0.7573 0.5013 1.5479 30294TIP3 OH247455 3.879 6.516 4.388 0.8576 0.1018 0.0082 30294TIP3 H147456 3.936 6.592 4.400 -0.5350 0.8242 3.4000 30294TIP3 H247457 3.924 6.445 4.436 0.4493 -0.2019 -0.0564 30295TIP3 OH247458 11.467 9.861 3.815 -0.3033 0.0992 -0.0056 30295TIP3 H147459 11.400 9.797 3.838 -0.1760 0.2683 0.8698 30295TIP3 H247460 11.466 9.863 3.719 -0.9772 -0.4973 -0.0217 30296TIP3 OH247461 2.080 0.194 12.972 -0.3326 0.6173 -0.0324 30296TIP3 H147462 2.083 0.199 13.067 1.3500 -1.3783 0.0854 30296TIP3 H247463 1.996 0.152 12.953 -1.3646 2.3511 0.4177 30297TIP3 OH247464 7.708 9.398 0.436 -0.7370 -0.7835 0.2849 30297TIP3 H147465 7.779 9.334 0.442 0.5206 0.6117 0.9680 30297TIP3 H247466 7.678 9.409 0.527 0.6167 1.2236 0.5509 30298TIP3 OH247467 0.243 0.277 11.676 -0.0781 -0.1835 -0.3261 30298TIP3 H147468 0.196 0.264 11.593 0.1984 -0.4393 -0.4471 30298TIP3 H247469 0.278 0.365 11.670 -1.3204 0.3695 0.1662 30299TIP3 OH247470 4.149 8.595 4.474 -0.5134 0.5399 -0.0853 30299TIP3 H147471 4.241 8.572 4.482 0.0117 2.6832 0.9308 30299TIP3 H247472 4.116 8.595 4.564 -1.3927 0.1932 -0.3994 30300TIP3 OH247473 5.928 2.129 1.300 1.1248 -0.2954 -0.1600 30300TIP3 H147474 5.892 2.164 1.219 2.4265 -0.2852 -0.7551 30300TIP3 H247475 5.852 2.096 1.348 0.2998 0.0352 -1.2134 30301TIP3 OH247476 9.135 11.084 12.212 -0.4405 -0.2412 -0.3541 30301TIP3 H147477 9.097 11.049 12.292 -0.7600 1.0080 0.0710 30301TIP3 H247478 9.149 11.177 12.231 1.6685 -0.3877 -0.9296 30302TIP3 OH247479 2.165 2.666 0.639 0.2593 0.3498 0.4059 30302TIP3 H147480 2.247 2.700 0.603 0.6151 -0.4708 0.4141 30302TIP3 H247481 2.191 2.588 0.689 -0.5018 0.1777 0.5474 30303TIP3 OH247482 9.071 1.131 1.790 0.0232 -0.2033 -0.5639 30303TIP3 H147483 8.985 1.153 1.826 0.9066 1.5990 0.5565 30303TIP3 H247484 9.054 1.116 1.697 -1.5131 0.0245 -0.3524 30304TIP3 OH247485 9.528 8.463 3.850 -0.4859 0.0807 -0.0796 30304TIP3 H147486 9.464 8.517 3.805 0.2357 1.0094 -0.0135 30304TIP3 H247487 9.561 8.404 3.783 -0.6288 0.3256 -0.3672 30305TIP3 OH247488 4.847 4.546 4.468 -0.5354 0.0305 0.1637 30305TIP3 H147489 4.758 4.514 4.455 0.2184 -2.0506 -0.1917 30305TIP3 H247490 4.868 4.523 4.558 0.2888 -1.2607 -0.3334 30306TIP3 OH247491 7.962 2.542 1.597 0.5201 0.2615 0.4295 30306TIP3 H147492 7.978 2.596 1.520 -1.0455 1.4305 0.8607 30306TIP3 H247493 7.873 2.508 1.584 1.1382 -1.5428 0.5898 30307TIP3 OH247494 3.527 6.767 9.574 -0.2221 -0.1243 -0.0087 30307TIP3 H147495 3.599 6.720 9.616 0.7925 1.1632 -0.2541 30307TIP3 H247496 3.486 6.702 9.517 1.1207 -0.7293 -0.3239 30308TIP3 OH247497 8.156 7.953 2.112 0.1954 0.4783 0.0140 30308TIP3 H147498 8.122 7.917 2.195 -0.9859 0.2227 -0.5516 30308TIP3 H247499 8.218 8.020 2.139 -0.1484 0.3860 1.1152 30309TIP3 OH247500 3.324 2.729 3.075 -0.0739 0.5280 -0.4294 30309TIP3 H147501 3.301 2.692 2.990 -0.3719 1.1818 -0.6385 30309TIP3 H247502 3.326 2.823 3.061 -0.8960 0.6942 0.4782 30310TIP3 OH247503 8.864 5.368 13.146 -0.1081 -0.3154 -0.1706 30310TIP3 H147504 8.814 5.296 13.107 -0.8355 1.0589 -1.9311 30310TIP3 H247505 8.820 5.384 13.229 -1.5464 -0.3005 -0.8926 30311TIP3 OH247506 4.060 8.820 2.318 0.0847 -0.4411 -0.4459 30311TIP3 H147507 4.024 8.909 2.310 0.6977 -0.0614 0.8328 30311TIP3 H247508 3.983 8.763 2.321 -0.3505 0.1609 -0.0448 30312TIP3 OH247509 3.692 8.222 0.005 0.2425 0.2755 -0.3133 30312TIP3 H147510 3.719 8.291 -0.056 3.1385 -0.5276 -0.1041 30312TIP3 H247511 3.667 8.269 0.084 -0.1448 1.1762 -0.9496 30313TIP3 OH247512 11.560 9.681 4.259 0.1514 -0.4073 0.4027 30313TIP3 H147513 11.545 9.753 4.199 0.8379 -2.0370 -1.8390 30313TIP3 H247514 11.474 9.665 4.299 -0.2124 1.0057 0.2159 30314TIP3 OH247515 8.108 4.221 2.512 0.7019 -0.3225 -0.3118 30314TIP3 H147516 8.080 4.258 2.595 1.5219 -0.5469 0.0772 30314TIP3 H247517 8.049 4.259 2.447 0.4966 0.3954 0.2841 30315TIP3 OH247518 8.506 2.330 2.343 -0.0461 -0.8134 0.2443 30315TIP3 H147519 8.538 2.245 2.375 0.2477 -0.7799 0.0361 30315TIP3 H247520 8.414 2.332 2.371 -0.5767 -1.9745 -1.2855 30316TIP3 OH247521 4.229 11.490 2.781 0.8777 0.0418 -0.0559 30316TIP3 H147522 4.247 11.542 2.703 -0.2794 -1.7356 -1.5901 30316TIP3 H247523 4.145 11.523 2.814 -0.1143 -1.0913 -1.3263 30317TIP3 OH247524 5.997 0.384 1.242 -0.0408 0.5039 -0.7425 30317TIP3 H147525 6.077 0.414 1.199 1.1464 -0.5263 0.6288 30317TIP3 H247526 5.975 0.453 1.304 0.6560 0.1526 -0.0849 30318TIP3 OH247527 2.893 9.283 3.832 0.5015 0.1246 0.2220 30318TIP3 H147528 2.867 9.327 3.751 1.4732 1.5341 0.6435 30318TIP3 H247529 2.844 9.327 3.901 0.6422 -0.2081 0.5397 30319TIP3 OH247530 1.916 1.589 4.432 0.4741 -0.1809 0.0801 30319TIP3 H147531 1.933 1.625 4.345 1.7060 -3.3861 -1.1654 30319TIP3 H247532 2.002 1.560 4.463 -0.3153 -1.4189 1.2082 30320TIP3 OH247533 6.682 8.737 0.642 -0.0309 -0.7209 -0.5413 30320TIP3 H147534 6.594 8.747 0.677 -0.0198 0.5749 -0.8580 30320TIP3 H247535 6.737 8.728 0.720 -0.1857 0.6986 -0.2390 30321TIP3 OH247536 4.646 4.114 3.117 -0.5180 0.1376 0.0933 30321TIP3 H147537 4.722 4.157 3.078 -0.3248 -0.3021 -0.0138 30321TIP3 H247538 4.669 4.022 3.121 -1.2587 -0.0778 -0.4268 30322TIP3 OH247539 8.137 9.856 3.426 -0.3086 0.0015 0.0730 30322TIP3 H147540 8.180 9.937 3.454 -0.7665 0.1327 0.4075 30322TIP3 H247541 8.162 9.847 3.334 -2.2893 1.8860 -0.7299 30323TIP3 OH247542 0.090 4.476 10.260 -0.4227 0.1151 -0.1286 30323TIP3 H147543 0.032 4.530 10.314 -0.4068 -1.6080 1.7379 30323TIP3 H247544 0.032 4.431 10.199 -0.8736 -0.4807 0.7349 30324TIP3 OH247545 7.557 1.703 12.734 0.0388 -0.6234 0.3213 30324TIP3 H147546 7.633 1.760 12.722 0.4095 -0.8821 1.3625 30324TIP3 H247547 7.485 1.763 12.753 -0.0889 -0.3614 -0.8696 30325TIP3 OH247548 0.805 10.381 0.981 0.5994 0.1479 -0.1084 30325TIP3 H147549 0.746 10.308 0.961 1.3964 -0.1761 -1.4503 30325TIP3 H247550 0.750 10.459 0.973 0.2858 -0.1593 -1.2004 30326TIP3 OH247551 10.658 2.185 9.283 0.4105 1.0228 -0.5857 30326TIP3 H147552 10.604 2.169 9.206 0.5152 -1.9414 -0.1585 30326TIP3 H247553 10.595 2.204 9.353 0.1884 1.3989 -0.8828 30327TIP3 OH247554 10.495 5.687 1.972 0.3103 0.4732 -0.3903 30327TIP3 H147555 10.513 5.780 1.956 0.3001 0.6130 0.3801 30327TIP3 H247556 10.496 5.647 1.885 -0.0168 1.2513 -0.7612 30328TIP3 OH247557 10.677 0.428 4.768 -0.1816 0.1633 -0.1864 30328TIP3 H147558 10.743 0.365 4.798 0.3901 -0.3283 -2.3214 30328TIP3 H247559 10.726 0.491 4.715 -1.3204 0.0779 -1.3898 30329TIP3 OH247560 7.762 7.929 2.813 0.2139 -0.4559 -0.3233 30329TIP3 H147561 7.847 7.966 2.790 -0.0732 0.5475 0.1745 30329TIP3 H247562 7.702 7.965 2.748 -0.4142 1.5644 1.2729 30330TIP3 OH247563 7.670 11.580 1.061 0.2313 0.7321 -0.2308 30330TIP3 H147564 7.588 11.545 1.094 0.6350 1.3304 1.4910 30330TIP3 H247565 7.715 11.505 1.022 -1.1266 0.4148 -1.2885 30331TIP3 OH247566 4.088 6.417 4.224 0.1317 1.3249 0.8023 30331TIP3 H147567 4.132 6.461 4.151 -0.2749 1.3302 0.5529 30331TIP3 H247568 4.146 6.430 4.299 1.4193 -0.1474 0.1259 30332TIP3 OH247569 10.493 7.493 1.252 0.4095 -0.1451 -0.0212 30332TIP3 H147570 10.443 7.478 1.332 -0.0640 -1.2292 -0.5013 30332TIP3 H247571 10.447 7.565 1.208 -1.6509 -2.0030 -1.1249 30333TIP3 OH247572 2.727 3.901 3.076 -0.1440 0.0321 0.7117 30333TIP3 H147573 2.766 3.959 3.141 -2.0736 0.6848 1.3631 30333TIP3 H247574 2.729 3.951 2.995 -0.5060 0.4383 0.9537 30334TIP3 OH247575 10.271 2.449 2.318 0.1509 0.0075 0.2780 30334TIP3 H147576 10.211 2.392 2.366 0.6223 -1.6544 -1.0031 30334TIP3 H247577 10.268 2.417 2.228 3.4182 -0.5965 0.2614 30335TIP3 OH247578 6.175 8.290 4.678 -0.1817 0.1340 -0.7314 30335TIP3 H147579 6.120 8.364 4.652 -0.2463 0.9786 1.5743 30335TIP3 H247580 6.115 8.229 4.720 0.1914 -0.3063 -0.8366 30336TIP3 OH247581 1.343 4.291 12.217 0.0804 -0.9493 0.0925 30336TIP3 H147582 1.316 4.312 12.128 1.9393 0.6732 -0.1531 30336TIP3 H247583 1.312 4.365 12.270 2.8268 0.4090 -0.0241 30337TIP3 OH247584 11.532 8.694 3.031 0.5287 -0.3943 0.0545 30337TIP3 H147585 11.518 8.602 3.055 -0.4087 -0.2633 0.0507 30337TIP3 H247586 11.457 8.716 2.975 0.2630 0.6308 0.7821 30338TIP3 OH247587 6.390 7.106 1.709 0.0659 0.3783 -0.7938 30338TIP3 H147588 6.303 7.124 1.744 0.1271 0.4107 -0.6564 30338TIP3 H247589 6.375 7.075 1.620 -0.1235 -0.1617 -0.5743 30339TIP3 OH247590 9.744 4.277 9.589 -0.2763 -0.1428 0.1508 30339TIP3 H147591 9.717 4.262 9.498 -0.1238 -1.9281 0.3641 30339TIP3 H247592 9.823 4.329 9.583 -0.4650 0.0521 -0.7291 30340TIP3 OH247593 5.427 1.876 0.344 0.1876 -0.1265 0.2926 30340TIP3 H147594 5.426 1.928 0.424 -0.4625 -1.5114 1.2118 30340TIP3 H247595 5.406 1.939 0.275 2.4398 1.4711 0.9173 30341TIP3 OH247596 2.844 5.830 3.062 0.0232 -0.2808 -0.7650 30341TIP3 H147597 2.827 5.852 3.154 2.3106 0.7395 -0.5343 30341TIP3 H247598 2.869 5.737 3.065 0.1173 -0.2468 -0.3598 30342TIP3 OH247599 2.233 9.767 2.955 0.5155 0.5079 0.7616 30342TIP3 H147600 2.155 9.773 2.901 2.1055 -0.3744 -1.8782 30342TIP3 H247601 2.294 9.829 2.916 1.3661 0.7211 2.3489 30343TIP3 OH247602 10.359 8.614 3.856 0.0641 -0.1330 0.2278 30343TIP3 H147603 10.314 8.635 3.775 0.8572 1.8741 0.2431 30343TIP3 H247604 10.441 8.573 3.828 0.2969 0.4760 -0.0060 30344TIP3 OH247605 7.374 5.366 13.121 -0.8143 0.4650 0.1907 30344TIP3 H147606 7.446 5.388 13.062 -1.8632 1.1709 -0.8697 30344TIP3 H247607 7.389 5.274 13.144 -0.0439 0.3520 -0.6912 30345TIP3 OH247608 6.903 2.647 2.183 -0.6026 0.2004 0.1205 30345TIP3 H147609 6.961 2.674 2.254 -1.0316 1.4661 0.0073 30345TIP3 H247610 6.820 2.691 2.202 -0.8425 0.2298 -0.9423 30346TIP3 OH247611 7.370 5.892 0.497 -0.4372 -0.2989 0.4449 30346TIP3 H147612 7.320 5.930 0.569 -2.3509 -0.6271 -0.6532 30346TIP3 H247613 7.313 5.823 0.462 -0.0321 0.5057 -2.0033 30347TIP3 OH247614 6.868 4.534 3.408 0.5602 0.6064 -0.2858 30347TIP3 H147615 6.886 4.601 3.474 0.5527 0.0966 0.2281 30347TIP3 H247616 6.773 4.531 3.402 0.5189 -0.2035 0.5629 30348TIP3 OH247617 5.143 9.979 13.394 0.3017 -0.4112 0.6638 30348TIP3 H147618 5.063 9.989 13.446 0.1044 -0.7962 0.4371 30348TIP3 H247619 5.137 9.890 13.358 -1.1236 0.8537 -2.6241 30349TIP3 OH247620 5.466 8.092 13.429 -0.0899 -0.4304 0.4705 30349TIP3 H147621 5.460 8.154 13.501 -0.8173 -0.6541 0.6138 30349TIP3 H247622 5.557 8.096 13.401 -0.1072 0.6412 0.5295 30350TIP3 OH247623 0.711 10.672 12.727 -0.0337 0.0003 0.1837 30350TIP3 H147624 0.711 10.581 12.757 -0.8047 -0.5038 -1.2250 30350TIP3 H247625 0.753 10.721 12.797 1.3184 -1.5791 0.5307 30351TIP3 OH247626 7.574 5.225 1.223 0.2300 -0.0441 0.2133 30351TIP3 H147627 7.574 5.320 1.234 -2.0626 -0.0481 0.7434 30351TIP3 H247628 7.545 5.212 1.132 0.7281 -0.2559 0.0794 30352TIP3 OH247629 1.114 6.033 13.279 -0.0416 0.4654 0.4117 30352TIP3 H147630 1.100 6.119 13.238 -0.4498 0.3298 0.2646 30352TIP3 H247631 1.038 5.982 13.253 1.7461 -1.0394 -2.3964 30353TIP3 OH247632 8.880 6.983 4.020 -0.3764 0.1051 -0.4769 30353TIP3 H147633 8.914 7.052 4.078 -1.5556 -0.1135 0.5090 30353TIP3 H247634 8.959 6.940 3.986 0.3861 -0.2627 1.5832 30354TIP3 OH247635 8.807 0.163 2.852 -0.4886 0.4080 0.5598 30354TIP3 H147636 8.726 0.190 2.809 0.1211 -0.3158 -1.0917 30354TIP3 H247637 8.849 0.104 2.791 2.8823 3.2081 -0.1618 30355TIP3 OH247638 8.391 1.673 3.128 -0.0430 -0.1464 0.3724 30355TIP3 H147639 8.460 1.664 3.063 0.8361 -2.3970 1.5068 30355TIP3 H247640 8.433 1.721 3.200 0.8056 -2.4640 1.5287 30356TIP3 OH247641 8.247 2.699 2.635 -0.5069 -0.1077 0.4855 30356TIP3 H147642 8.164 2.745 2.622 -0.2890 0.2839 0.4709 30356TIP3 H247643 8.314 2.764 2.614 -0.2010 -0.6567 -0.2871 30357TIP3 OH247644 2.676 5.085 1.900 0.0441 0.1520 0.1563 30357TIP3 H147645 2.636 5.143 1.964 1.2720 0.7276 0.4294 30357TIP3 H247646 2.636 4.999 1.916 -0.1306 0.4274 1.2603 30358TIP3 OH247647 3.240 5.546 3.923 -0.3674 -0.2837 0.2855 30358TIP3 H147648 3.297 5.528 3.848 1.3019 -0.0083 1.4184 30358TIP3 H247649 3.165 5.592 3.886 -0.7168 -2.1408 -1.5083 30359TIP3 OH247650 11.459 3.082 0.706 0.0545 -0.1134 -0.0842 30359TIP3 H147651 11.482 3.021 0.637 -0.0092 1.2538 -1.3587 30359TIP3 H247652 11.489 3.167 0.675 -2.4767 1.0084 0.2664 30360TIP3 OH247653 4.283 9.179 4.119 -0.1111 0.0040 -0.2187 30360TIP3 H147654 4.348 9.126 4.163 1.2173 1.0641 -0.8363 30360TIP3 H247655 4.208 9.121 4.107 0.3597 -0.9752 1.3165 30361TIP3 OH247656 9.121 10.509 3.639 0.1878 -0.0394 -0.5135 30361TIP3 H147657 9.212 10.517 3.667 0.0908 -1.2731 0.1971 30361TIP3 H247658 9.123 10.445 3.567 0.0590 1.0337 -1.5106 30362TIP3 OH247659 4.558 4.409 4.482 0.4512 -0.0963 0.0581 30362TIP3 H147660 4.604 4.404 4.566 -0.1519 -1.4279 0.3413 30362TIP3 H247661 4.469 4.435 4.506 0.6673 1.0839 -0.3476 30363TIP3 OH247662 5.029 9.126 11.256 0.3899 -0.6561 -0.0173 30363TIP3 H147663 4.999 9.142 11.346 0.5739 -2.1321 0.3245 30363TIP3 H247664 5.026 9.213 11.215 -2.4862 -0.3700 0.5403 30364TIP3 OH247665 5.504 2.666 3.784 -0.7162 -0.0411 -0.3687 30364TIP3 H147666 5.517 2.572 3.770 -0.9943 -0.2500 0.6844 30364TIP3 H247667 5.482 2.673 3.877 1.9388 1.3176 0.2698 30365TIP3 OH247668 6.310 2.595 2.308 -0.1239 -0.7279 0.1017 30365TIP3 H147669 6.323 2.509 2.348 -2.0369 -0.1826 2.0548 30365TIP3 H247670 6.231 2.585 2.255 1.2963 -0.8976 -2.1341 30366TIP3 OH247671 2.313 7.944 3.006 -0.1900 0.1727 -0.1898 30366TIP3 H147672 2.353 7.961 3.091 -1.7654 1.8786 0.2759 30366TIP3 H247673 2.245 7.879 3.025 -1.1181 1.1971 0.0383 30367TIP3 OH247674 10.757 1.769 2.679 0.3263 -0.3618 -0.0361 30367TIP3 H147675 10.751 1.726 2.594 0.5963 0.4808 -0.4984 30367TIP3 H247676 10.845 1.747 2.711 -0.5865 -2.5652 1.0965 30368TIP3 OH247677 0.523 7.046 12.441 0.2087 0.0573 -0.0885 30368TIP3 H147678 0.449 7.106 12.430 -0.0387 0.2322 2.1415 30368TIP3 H247679 0.596 7.102 12.464 -0.1356 -0.4528 2.4928 30369TIP3 OH247680 4.799 1.200 3.133 -0.0180 0.7890 -0.5567 30369TIP3 H147681 4.859 1.146 3.185 1.0186 -0.4467 -2.8805 30369TIP3 H247682 4.762 1.262 3.196 0.2021 -1.3661 1.8660 30370TIP3 OH247683 1.499 9.847 3.859 -0.6215 0.5779 -0.0927 30370TIP3 H147684 1.517 9.821 3.950 -2.0965 0.0532 0.0728 30370TIP3 H247685 1.550 9.927 3.847 0.9980 -0.2932 0.6195 30371TIP3 OH247686 9.453 8.343 0.304 -0.0713 0.1398 -0.1468 30371TIP3 H147687 9.524 8.398 0.337 -0.9570 0.8813 0.6129 30371TIP3 H247688 9.411 8.308 0.382 -0.6075 -0.1872 -0.5696 30372TIP3 OH247689 7.083 8.887 4.312 -0.3748 -0.0597 0.3345 30372TIP3 H147690 7.007 8.831 4.326 0.2613 -1.0404 0.0238 30372TIP3 H247691 7.070 8.924 4.225 -0.2593 -0.6412 0.0631 30373TIP3 OH247692 0.603 8.636 1.932 -0.4376 0.2821 0.2310 30373TIP3 H147693 0.545 8.623 1.857 -0.1057 0.1326 -0.0004 30373TIP3 H247694 0.692 8.634 1.895 -0.3146 2.7960 0.2110 30374TIP3 OH247695 8.511 9.772 1.860 0.2077 0.1556 -0.3866 30374TIP3 H147696 8.472 9.700 1.909 1.0129 0.1142 0.2188 30374TIP3 H247697 8.501 9.746 1.768 -1.1212 0.1351 -0.2585 30375TIP3 OH247698 8.523 5.204 4.418 0.1095 -0.1920 -0.5452 30375TIP3 H147699 8.433 5.236 4.412 -0.8439 -2.6905 -0.8994 30375TIP3 H247700 8.526 5.156 4.501 1.5287 0.9152 0.0836 30376TIP3 OH247701 10.335 10.930 1.654 -0.2740 0.4384 0.2433 30376TIP3 H147702 10.401 10.861 1.658 0.8849 1.5592 1.7700 30376TIP3 H247703 10.273 10.907 1.724 -1.2379 -0.3059 -0.8173 30377TIP3 OH247704 0.595 8.318 3.205 1.0009 -0.7240 0.1944 30377TIP3 H147705 0.525 8.283 3.261 1.1849 0.7336 1.3746 30377TIP3 H247706 0.561 8.307 3.116 -0.1095 -1.3437 0.6651 30378TIP3 OH247707 5.197 4.907 1.482 0.3949 -0.4488 0.2436 30378TIP3 H147708 5.110 4.868 1.495 -0.6387 0.7011 -2.4429 30378TIP3 H247709 5.244 4.887 1.563 -2.1167 -1.7330 1.5287 30379TIP3 OH247710 1.509 3.300 10.258 -0.0756 -0.0581 0.2475 30379TIP3 H147711 1.459 3.234 10.305 -0.6222 -0.6080 -1.0591 30379TIP3 H247712 1.461 3.313 10.176 0.9931 0.6579 -0.2964 30380TIP3 OH247713 8.816 11.653 11.780 0.3820 -0.2176 -0.2738 30380TIP3 H147714 8.852 11.598 11.710 2.0496 -0.5556 0.7920 30380TIP3 H247715 8.759 11.595 11.830 0.9227 -0.5679 -0.0624 30381TIP3 OH247716 0.028 7.007 2.009 0.1337 0.2542 -0.6290 30381TIP3 H147717 0.093 7.076 2.023 -0.6640 1.3634 -2.1590 30381TIP3 H247718 -0.049 7.053 1.977 -0.6487 -1.2847 -1.0233 30382TIP3 OH247719 0.426 9.123 13.046 -0.3569 -0.6057 0.6116 30382TIP3 H147720 0.378 9.171 12.979 -1.4525 -0.0906 1.7123 30382TIP3 H247721 0.454 9.042 13.003 0.1627 0.3176 -0.8251 30383TIP3 OH247722 3.406 7.265 3.886 0.4959 0.2448 -0.2086 30383TIP3 H147723 3.429 7.355 3.908 1.2991 -0.0769 0.2970 30383TIP3 H247724 3.371 7.270 3.797 1.8429 0.8702 -0.7253 30384TIP3 OH247725 11.311 8.641 1.236 0.0089 0.0563 0.0736 30384TIP3 H147726 11.403 8.619 1.228 -0.1469 -0.3285 -0.6811 30384TIP3 H247727 11.281 8.592 1.312 0.5324 0.5628 0.6210 30385TIP3 OH247728 10.176 3.302 3.028 0.7547 -0.2215 -0.3675 30385TIP3 H147729 10.176 3.345 3.113 -1.1278 0.0228 -0.4569 30385TIP3 H247730 10.264 3.320 2.992 1.3153 0.2836 1.1885 30386TIP3 OH247731 0.399 1.094 2.083 0.0142 0.2952 -0.1504 30386TIP3 H147732 0.445 1.129 2.007 1.1025 -0.7196 0.0055 30386TIP3 H247733 0.319 1.055 2.046 0.0005 0.7677 -0.6309 30387TIP3 OH247734 2.808 7.592 0.946 -0.6007 0.5961 0.5726 30387TIP3 H147735 2.869 7.624 0.879 0.8540 0.0597 1.5920 30387TIP3 H247736 2.857 7.526 0.994 -1.1111 1.8879 3.0238 30388TIP3 OH247737 3.145 7.890 10.570 0.3763 -0.1974 0.7388 30388TIP3 H147738 3.105 7.808 10.542 1.3860 0.1605 -1.9489 30388TIP3 H247739 3.224 7.864 10.618 -0.0485 -0.7811 1.1347 30389TIP3 OH247740 10.680 1.357 11.981 0.0471 0.1227 -0.4850 30389TIP3 H147741 10.747 1.425 11.968 0.1805 0.2167 0.6257 30389TIP3 H247742 10.620 1.369 11.908 0.6380 0.7638 -0.8814 30390TIP3 OH247743 9.972 9.001 0.832 -0.0744 -0.0357 -0.6782 30390TIP3 H147744 10.014 9.000 0.918 -1.7012 -2.1588 0.1971 30390TIP3 H247745 9.911 9.074 0.835 -1.5646 -1.2540 0.8293 30391TIP3 OH247746 4.778 5.608 4.067 0.2878 -0.0390 -0.5193 30391TIP3 H147747 4.836 5.532 4.066 0.6558 0.2273 0.1765 30391TIP3 H247748 4.835 5.682 4.088 -0.3389 0.1727 0.5350 30392TIP3 OH247749 3.216 5.631 12.870 -0.4819 -0.4205 -0.4942 30392TIP3 H147750 3.217 5.672 12.784 1.0734 -0.1199 -0.3605 30392TIP3 H247751 3.282 5.678 12.920 -0.7633 -1.1532 0.5987 30393TIP3 OH247752 11.052 5.747 4.960 0.2622 0.1603 0.0095 30393TIP3 H147753 10.971 5.757 5.009 -0.4936 -0.0981 -1.1377 30393TIP3 H247754 11.116 5.718 5.024 -0.7428 -0.3601 0.8007 30394TIP3 OH247755 4.976 6.907 0.802 -0.0169 0.3934 0.0473 30394TIP3 H147756 4.982 6.815 0.776 0.6969 0.2969 0.5402 30394TIP3 H247757 5.062 6.944 0.780 0.1983 0.5923 1.1556 30395TIP3 OH247758 5.407 2.856 13.567 0.1592 -0.8516 0.2922 30395TIP3 H147759 5.393 2.778 13.513 -0.1634 0.5913 -1.8232 30395TIP3 H247760 5.428 2.822 13.653 -1.4834 -3.2825 -0.1721 30396TIP3 OH247761 3.189 2.549 2.100 0.0378 -0.1863 -0.8633 30396TIP3 H147762 3.255 2.593 2.046 1.2341 -2.2111 -1.1484 30396TIP3 H247763 3.184 2.460 2.065 -0.6688 -0.9511 1.0446 30397TIP3 OH247764 8.155 3.110 4.751 -0.3065 -0.6190 -0.1020 30397TIP3 H147765 8.178 3.178 4.688 -1.0076 -1.0718 -0.8743 30397TIP3 H247766 8.180 3.028 4.708 -1.5085 -0.9910 -0.1537 30398TIP3 OH247767 0.150 3.899 9.273 0.2280 0.0016 -0.0373 30398TIP3 H147768 0.151 3.993 9.253 -0.3408 -0.0289 -0.2157 30398TIP3 H247769 0.204 3.860 9.205 -0.5541 0.0618 -0.7041 30399TIP3 OH247770 0.798 4.236 10.411 -0.4109 0.2019 -0.0124 30399TIP3 H147771 0.731 4.217 10.476 0.5197 0.8452 1.1591 30399TIP3 H247772 0.867 4.171 10.427 -0.8143 -0.6238 -1.3737 30400TIP3 OH247773 10.623 9.817 2.022 -0.6059 0.4313 0.3976 30400TIP3 H147774 10.558 9.848 2.085 -3.1981 -1.4917 -1.1258 30400TIP3 H247775 10.693 9.782 2.076 -2.3039 -0.3278 2.2459 30401TIP3 OH247776 8.283 5.714 1.308 0.1168 -0.6432 -0.6516 30401TIP3 H147777 8.239 5.735 1.391 -0.8042 -1.9929 -0.7683 30401TIP3 H247778 8.349 5.649 1.332 -0.0907 -0.9689 -0.9567 30402TIP3 OH247779 2.269 8.002 1.533 -0.4699 -0.6339 -0.1017 30402TIP3 H147780 2.362 8.015 1.517 -0.7956 1.0988 -0.9287 30402TIP3 H247781 2.257 8.022 1.626 -0.2402 0.9802 -0.3780 30403TIP3 OH247782 11.032 9.192 11.358 -0.5345 0.1505 0.3234 30403TIP3 H147783 11.043 9.157 11.446 -1.2496 0.2275 0.4558 30403TIP3 H247784 11.040 9.116 11.300 -0.1708 0.0841 0.4596 30404TIP3 OH247785 2.467 2.146 4.760 -0.0150 -0.1507 0.1804 30404TIP3 H147786 2.412 2.151 4.683 -0.5826 -1.1113 0.5030 30404TIP3 H247787 2.407 2.157 4.834 0.6199 1.4557 0.4882 30405TIP3 OH247788 6.783 3.932 0.820 -0.3997 0.2646 0.1135 30405TIP3 H147789 6.787 3.866 0.752 0.5467 -0.9560 1.2890 30405TIP3 H247790 6.784 3.882 0.902 -1.0742 1.6905 1.0310 30406TIP3 OH247791 9.994 3.396 1.680 -0.1123 -0.5981 0.1533 30406TIP3 H147792 9.983 3.435 1.593 -1.3871 -0.2425 0.4641 30406TIP3 H247793 10.020 3.306 1.662 0.9690 -0.1683 -0.5794 30407TIP3 OH247794 1.058 8.615 12.631 -0.4869 0.1818 0.2121 30407TIP3 H147795 1.070 8.660 12.715 -0.5485 -0.6395 0.6624 30407TIP3 H247796 0.975 8.649 12.598 -0.4383 0.5490 0.4518 30408TIP3 OH247797 2.675 11.219 4.725 0.6735 0.3314 -0.2967 30408TIP3 H147798 2.691 11.183 4.639 -0.6957 1.6758 -1.1759 30408TIP3 H247799 2.599 11.277 4.713 0.8977 1.1149 1.6424 30409TIP3 OH247800 6.036 7.882 13.457 0.1814 0.8415 0.6389 30409TIP3 H147801 6.001 7.971 13.465 0.1801 0.7488 1.7756 30409TIP3 H247802 6.043 7.851 13.547 1.2875 0.1125 0.3190 30410TIP3 OH247803 10.209 1.514 0.855 0.5773 -0.4444 -0.0085 30410TIP3 H147804 10.224 1.429 0.815 1.7448 0.1120 -0.8414 30410TIP3 H247805 10.268 1.516 0.930 0.1615 -0.5697 0.3223 30411TIP3 OH247806 5.312 7.797 1.602 0.8419 -0.6016 -0.1204 30411TIP3 H147807 5.259 7.717 1.599 -2.2874 1.1967 1.8437 30411TIP3 H247808 5.289 7.838 1.686 3.1738 1.8274 -0.5412 30412TIP3 OH247809 3.198 3.370 3.546 0.4496 -0.4715 0.5565 30412TIP3 H147810 3.279 3.348 3.592 1.1703 -0.3156 -0.5972 30412TIP3 H247811 3.227 3.417 3.467 -0.5658 -2.7679 -1.3052 30413TIP3 OH247812 8.082 6.491 11.841 0.0929 0.0383 -0.1769 30413TIP3 H147813 8.132 6.441 11.906 -0.6619 -1.6344 -0.8325 30413TIP3 H247814 8.042 6.425 11.785 -1.1641 1.3862 -0.9498 30414TIP3 OH247815 0.750 11.600 10.392 -0.2504 0.0345 -0.1426 30414TIP3 H147816 0.790 11.677 10.432 -1.0910 0.9709 -1.0700 30414TIP3 H247817 0.814 11.530 10.407 0.1676 0.7011 1.4327 30415TIP3 OH247818 5.970 11.478 1.893 0.6264 0.1406 0.2032 30415TIP3 H147819 5.935 11.499 1.807 2.6023 -0.1109 -0.7055 30415TIP3 H247820 5.951 11.384 1.904 -0.1038 0.2916 0.3040 30416TIP3 OH247821 10.572 9.802 11.180 0.4881 -0.1532 -0.2682 30416TIP3 H147822 10.489 9.791 11.225 0.1080 0.5995 -0.7669 30416TIP3 H247823 10.639 9.785 11.247 -0.0611 0.7621 0.5371 30417TIP3 OH247824 11.058 8.748 11.915 0.0972 0.4155 -0.1771 30417TIP3 H147825 10.982 8.693 11.935 -0.0787 1.3233 1.8971 30417TIP3 H247826 11.020 8.831 11.886 0.3432 0.1579 -1.2717 30418TIP3 OH247827 8.475 7.456 0.308 0.2235 0.9133 -0.0767 30418TIP3 H147828 8.396 7.422 0.350 0.4292 1.4480 0.7662 30418TIP3 H247829 8.546 7.431 0.367 0.7863 -0.2082 -1.1995 30419TIP3 OH247830 8.165 5.724 2.334 0.2152 0.2491 -0.3224 30419TIP3 H147831 8.259 5.708 2.343 0.2083 -0.1960 -1.0099 30419TIP3 H247832 8.128 5.687 2.414 0.6215 0.4503 -0.0331 30420TIP3 OH247833 7.076 6.857 1.689 -0.5927 0.1894 0.0619 30420TIP3 H147834 7.004 6.804 1.724 0.2377 -0.3399 1.0028 30420TIP3 H247835 7.078 6.934 1.745 -0.5478 0.2990 -0.0904 30421TIP3 OH247836 1.143 8.862 0.358 -0.1134 -0.2858 0.3108 30421TIP3 H147837 1.100 8.945 0.335 -1.1207 -0.5031 1.3157 30421TIP3 H247838 1.223 8.861 0.305 -1.2826 0.1805 -1.5802 30422TIP3 OH247839 4.691 7.298 4.757 0.5448 -1.0338 -0.1680 30422TIP3 H147840 4.696 7.212 4.798 1.0261 -0.0343 2.0425 30422TIP3 H247841 4.772 7.342 4.784 1.6637 -0.7516 -3.5059 30423TIP3 OH247842 3.717 8.373 10.929 0.1066 -0.0537 0.3263 30423TIP3 H147843 3.679 8.457 10.905 -1.4716 -0.7887 0.0856 30423TIP3 H247844 3.644 8.325 10.969 0.8175 -1.5153 -0.0755 30424TIP3 OH247845 8.741 9.066 2.396 0.2148 0.0520 -0.7236 30424TIP3 H147846 8.795 9.122 2.452 1.5864 1.0445 -2.9375 30424TIP3 H247847 8.802 9.003 2.358 -0.1948 0.8612 -2.8662 30425TIP3 OH247848 5.165 6.620 2.363 -0.0341 -0.2399 0.5742 30425TIP3 H147849 5.171 6.527 2.385 -2.6570 -0.0359 2.5821 30425TIP3 H247850 5.072 6.641 2.371 0.2561 2.2750 -1.2571 30426TIP3 OH247851 8.181 7.019 13.466 0.5438 0.1362 0.2815 30426TIP3 H147852 8.106 7.076 13.487 1.4503 0.7372 2.1711 30426TIP3 H247853 8.256 7.079 13.462 1.0309 -0.5341 -0.9705 30427TIP3 OH247854 6.927 9.533 3.540 -0.3457 -0.1040 -0.0934 30427TIP3 H147855 7.006 9.554 3.490 -0.8501 -3.2881 -2.5201 30427TIP3 H247856 6.855 9.554 3.481 -1.0921 -1.4582 0.2870 30428TIP3 OH247857 8.290 8.348 12.379 -0.1382 -0.4301 0.2768 30428TIP3 H147858 8.372 8.375 12.420 0.7615 0.0458 -1.7433 30428TIP3 H247859 8.243 8.431 12.363 0.3394 -0.4249 -1.2531 30429TIP3 OH247860 4.901 4.970 11.739 -0.5760 -0.0921 -0.0364 30429TIP3 H147861 4.924 5.061 11.759 -2.9057 0.8611 -1.3180 30429TIP3 H247862 4.982 4.932 11.705 1.5014 0.3128 3.9529 30430TIP3 OH247863 7.871 1.047 2.028 0.1426 -0.4740 0.2388 30430TIP3 H147864 7.905 1.129 1.992 -1.6176 -0.1355 -0.8384 30430TIP3 H247865 7.948 0.999 2.057 1.5800 0.0261 -2.4344 30431TIP3 OH247866 10.987 6.186 9.320 -0.8908 -0.1874 0.0652 30431TIP3 H147867 10.981 6.148 9.408 -0.4617 0.4695 0.3865 30431TIP3 H247868 10.942 6.270 9.328 2.0368 1.4599 0.5869 30432TIP3 OH247869 4.993 9.637 3.425 -0.1627 -0.2277 -0.2656 30432TIP3 H147870 5.032 9.724 3.433 0.2567 -0.5252 1.0529 30432TIP3 H247871 5.039 9.598 3.350 -1.0138 0.9984 -1.4806 30433TIP3 OH247872 3.835 9.182 1.300 -0.0852 0.5794 -0.2360 30433TIP3 H147873 3.800 9.151 1.383 -0.2025 -0.1665 -0.5589 30433TIP3 H247874 3.901 9.247 1.324 0.5908 -0.3524 0.4547 30434TIP3 OH247875 5.628 7.320 0.864 -0.1568 -0.2494 -0.5550 30434TIP3 H147876 5.606 7.365 0.945 0.5466 -1.1013 0.1388 30434TIP3 H247877 5.549 7.271 0.841 0.0368 -1.0002 0.3210 30435TIP3 OH247878 1.873 5.389 3.594 0.5986 0.0909 -0.0082 30435TIP3 H147879 1.906 5.303 3.622 2.2706 1.0205 1.0137 30435TIP3 H247880 1.788 5.396 3.637 1.3187 -0.2485 1.5577 30436TIP3 OH247881 0.806 5.728 2.565 0.2358 0.2798 -0.0663 30436TIP3 H147882 0.734 5.711 2.505 -0.5821 0.0173 0.9627 30436TIP3 H247883 0.775 5.799 2.621 0.6473 -0.0434 0.5881 30437TIP3 OH247884 3.619 5.953 0.931 0.0464 -0.2821 0.2708 30437TIP3 H147885 3.540 5.919 0.973 -0.2495 2.4031 2.1926 30437TIP3 H247886 3.587 6.022 0.872 0.8306 -0.5868 -0.5347 30438TIP3 OH247887 3.738 0.376 4.252 0.1458 0.1381 -0.4161 30438TIP3 H147888 3.707 0.412 4.335 0.2412 1.2807 -0.8470 30438TIP3 H247889 3.774 0.290 4.274 0.7464 0.6823 0.8278 30439TIP3 OH247890 8.534 9.075 3.218 -0.6099 -0.6761 0.4732 30439TIP3 H147891 8.595 9.112 3.155 -0.0005 -0.1150 1.3637 30439TIP3 H247892 8.523 8.984 3.190 -0.2811 -0.4655 -0.3699 30440TIP3 OH247893 7.651 3.471 11.656 -0.3586 0.1590 0.1882 30440TIP3 H147894 7.565 3.439 11.682 -0.8542 -1.0304 -2.5958 30440TIP3 H247895 7.634 3.557 11.617 -0.2936 -0.0563 -0.3225 30441TIP3 OH247896 10.585 8.942 13.189 -0.4140 0.2055 0.2809 30441TIP3 H147897 10.509 8.904 13.233 -1.3342 -0.1255 -1.5016 30441TIP3 H247898 10.594 9.029 13.229 -0.5539 -0.4403 1.8059 30442TIP3 OH247899 10.096 10.672 1.880 0.1463 0.1618 -0.3006 30442TIP3 H147900 10.164 10.739 1.882 0.4398 -0.0911 -1.4428 30442TIP3 H247901 10.100 10.635 1.792 -0.7271 -0.6270 -0.0316 30443TIP3 OH247902 0.306 2.271 1.685 -0.2399 0.7306 -0.2359 30443TIP3 H147903 0.313 2.302 1.595 -0.4322 -0.5228 -0.7033 30443TIP3 H247904 0.238 2.204 1.682 0.3070 0.1080 0.6782 30444TIP3 OH247905 4.705 8.186 9.467 0.1039 -0.2927 -0.2919 30444TIP3 H147906 4.716 8.091 9.468 1.1577 -0.2877 -2.8747 30444TIP3 H247907 4.741 8.216 9.550 -0.3219 -2.1421 0.5913 30445TIP3 OH247908 9.234 7.415 9.178 0.0311 -0.9029 -0.2576 30445TIP3 H147909 9.227 7.462 9.260 -0.0263 -1.0932 -0.1521 30445TIP3 H247910 9.295 7.467 9.125 -0.3378 -0.5082 -0.2920 30446TIP3 OH247911 5.948 3.690 9.450 0.2120 0.1802 -0.5594 30446TIP3 H147912 6.038 3.685 9.484 0.2966 1.3356 -0.5773 30446TIP3 H247913 5.958 3.683 9.355 0.3487 0.8676 -0.6025 30447TIP3 OH247914 4.912 8.323 1.098 0.6003 -0.1714 -0.2832 30447TIP3 H147915 4.914 8.305 1.004 -2.3929 0.0319 -0.4949 30447TIP3 H247916 4.893 8.238 1.139 0.5818 -0.0323 0.0014 30448TIP3 OH247917 9.334 2.202 4.411 -0.0211 0.0085 0.2620 30448TIP3 H147918 9.399 2.271 4.413 0.6125 -0.5773 0.1947 30448TIP3 H247919 9.326 2.174 4.503 -0.1733 0.0691 0.2682 30449TIP3 OH247920 3.589 7.978 3.820 -0.1004 -0.8407 -0.5070 30449TIP3 H147921 3.494 7.970 3.805 -0.4743 1.2269 0.4525 30449TIP3 H247922 3.610 8.067 3.791 1.3337 -0.8918 0.2999 30450TIP3 OH247923 5.009 5.052 13.090 0.5009 0.1275 -0.1658 30450TIP3 H147924 5.048 5.125 13.041 0.6544 0.4393 0.4191 30450TIP3 H247925 5.077 4.985 13.091 0.4021 0.0196 -0.6078 30451TIP3 OH247926 3.936 11.288 9.699 0.2858 -0.3384 0.0295 30451TIP3 H147927 3.996 11.341 9.647 -0.6285 -1.2820 -2.1145 30451TIP3 H247928 3.992 11.227 9.747 1.1278 0.1682 -0.3025 30452TIP3 OH247929 3.908 3.739 4.371 -0.2033 -0.3822 0.0354 30452TIP3 H147930 4.004 3.739 4.378 -0.2325 -0.3183 0.4459 30452TIP3 H247931 3.891 3.724 4.278 0.2104 0.0156 -0.1080 30453TIP3 OH247932 9.460 3.230 8.775 -0.7371 -0.0547 0.2710 30453TIP3 H147933 9.490 3.160 8.833 -1.0307 -0.0850 0.3936 30453TIP3 H247934 9.430 3.185 8.696 -1.3617 -0.1188 0.5312 30454TIP3 OH247935 3.671 10.277 2.927 0.0003 0.3297 0.0760 30454TIP3 H147936 3.642 10.224 3.001 1.0522 -0.4579 -0.0575 30454TIP3 H247937 3.661 10.219 2.851 1.5296 0.1618 -0.0173 30455TIP3 OH247938 6.309 3.070 11.848 -0.0383 0.0255 0.1856 30455TIP3 H147939 6.297 3.047 11.756 1.4001 -0.9988 0.2033 30455TIP3 H247940 6.326 3.164 11.848 -0.0528 0.0307 -0.5941 30456TIP3 OH247941 9.549 7.895 2.343 -0.0917 -0.0114 0.4221 30456TIP3 H147942 9.595 7.842 2.409 -0.2918 0.1803 0.7192 30456TIP3 H247943 9.548 7.983 2.381 -2.3285 -0.3415 1.2948 30457TIP3 OH247944 8.624 3.680 4.106 0.9933 -0.2022 -0.4971 30457TIP3 H147945 8.639 3.639 4.021 -0.7888 1.0079 -1.4640 30457TIP3 H247946 8.674 3.627 4.168 0.7346 -2.3124 -2.0062 30458TIP3 OH247947 1.414 2.729 1.017 0.2366 0.0456 0.0571 30458TIP3 H147948 1.461 2.736 1.100 -1.2519 -0.0715 0.9359 30458TIP3 H247949 1.439 2.643 0.983 0.3537 -0.1862 0.7081 30459TIP3 OH247950 10.464 7.499 2.396 -0.4248 0.4689 -0.2218 30459TIP3 H147951 10.397 7.505 2.464 -0.7716 2.1026 -0.6625 30459TIP3 H247952 10.528 7.566 2.419 0.5621 -0.4064 -0.3489 30460TIP3 OH247953 1.426 2.217 0.660 -0.1217 0.3276 -0.2625 30460TIP3 H147954 1.417 2.157 0.733 0.2883 -0.9526 -1.2269 30460TIP3 H247955 1.362 2.186 0.596 -0.8203 1.7211 -0.2717 30461TIP3 OH247956 6.890 10.631 3.309 -0.8530 0.0834 -0.0287 30461TIP3 H147957 6.930 10.621 3.223 -0.1621 -1.0132 0.3942 30461TIP3 H247958 6.807 10.583 3.303 -1.2504 0.7891 -0.3449 30462TIP3 OH247959 10.742 6.269 0.937 0.0549 0.4939 0.4666 30462TIP3 H147960 10.688 6.220 0.876 0.3513 -0.1528 0.7196 30462TIP3 H247961 10.811 6.208 0.963 -0.8487 0.2652 2.5443 30463TIP3 OH247962 5.638 6.866 2.815 0.1176 -0.6956 -0.1957 30463TIP3 H147963 5.551 6.871 2.854 -0.3959 0.2878 -1.3819 30463TIP3 H247964 5.686 6.804 2.869 -0.7346 0.1436 1.5936 30464TIP3 OH247965 5.579 7.448 11.851 0.3602 -0.6905 0.3670 30464TIP3 H147966 5.495 7.451 11.896 0.0286 1.5096 -0.2835 30464TIP3 H247967 5.569 7.507 11.777 2.2317 -1.0070 -0.2053 30465TIP3 OH247968 2.757 4.223 2.297 0.3779 -0.1808 -0.2688 30465TIP3 H147969 2.840 4.189 2.331 0.1156 -0.8451 -0.2592 30465TIP3 H247970 2.719 4.148 2.250 -0.1072 0.1858 -0.4648 30466TIP3 OH247971 7.431 7.583 0.382 0.3785 -0.0063 -0.5900 30466TIP3 H147972 7.404 7.572 0.290 1.2052 1.4597 -1.0391 30466TIP3 H247973 7.380 7.658 0.413 -1.5793 -1.8104 0.9005 30467TIP3 OH247974 10.366 5.930 4.429 0.0734 -0.8170 -0.2477 30467TIP3 H147975 10.393 6.019 4.406 -0.2242 -0.6526 0.0262 30467TIP3 H247976 10.418 5.908 4.506 0.9696 -1.3155 -0.9743 30468TIP3 OH247977 8.277 9.787 4.171 -0.4945 -0.3677 -0.2863 30468TIP3 H147978 8.323 9.812 4.092 -1.4564 -1.3702 -1.2026 30468TIP3 H247979 8.324 9.831 4.242 1.4985 -0.8764 -1.2208 30469TIP3 OH247980 3.625 7.604 0.723 -0.2361 -0.3464 -0.3160 30469TIP3 H147981 3.637 7.610 0.629 -0.0836 2.5572 -0.2040 30469TIP3 H247982 3.702 7.647 0.761 -1.8551 1.6696 0.9513 30470TIP3 OH247983 4.291 1.646 11.155 -0.1662 -0.3378 -0.5055 30470TIP3 H147984 4.267 1.739 11.163 2.2780 0.3122 0.3446 30470TIP3 H247985 4.302 1.632 11.061 0.5558 0.5887 -0.5771 30471TIP3 OH247986 11.080 8.977 11.196 -0.1478 0.6309 -0.3169 30471TIP3 H147987 11.141 9.027 11.142 0.5703 0.2128 0.0923 30471TIP3 H247988 11.079 8.889 11.157 -0.6225 0.6773 -0.4207 30472TIP3 OH247989 3.360 6.526 3.989 -0.1421 -0.1585 -0.1449 30472TIP3 H147990 3.277 6.485 4.014 0.5783 -0.6429 1.5941 30472TIP3 H247991 3.398 6.466 3.926 0.7736 -2.1813 2.1621 30473TIP3 OH247992 3.027 3.123 3.031 0.1587 0.4798 -0.1889 30473TIP3 H147993 3.106 3.118 3.084 0.7862 1.2883 -1.0058 30473TIP3 H247994 3.006 3.033 3.009 1.4329 0.3050 -0.7792 30474TIP3 OH247995 9.432 5.766 1.710 -0.3059 -0.3016 0.2641 30474TIP3 H147996 9.381 5.826 1.764 0.7674 0.9163 0.0059 30474TIP3 H247997 9.520 5.769 1.748 -0.3431 -2.1814 0.5776 30475TIP3 OH247998 1.392 1.137 11.301 -0.2576 0.7895 -0.3159 30475TIP3 H147999 1.451 1.210 11.323 0.3747 -0.2623 1.6996 30475TIP3 H248000 1.365 1.102 11.385 -2.4020 0.0977 -1.2327 30476TIP3 OH248001 5.407 6.634 4.030 0.3406 -0.1414 -0.1302 30476TIP3 H148002 5.394 6.670 4.118 -0.2799 0.1347 -0.3323 30476TIP3 H248003 5.363 6.549 4.032 2.0261 -1.0555 0.4274 30477TIP3 OH248004 8.773 3.043 11.767 0.6821 -0.0969 -0.5617 30477TIP3 H148005 8.762 2.956 11.728 -2.7894 -0.7124 1.4427 30477TIP3 H248006 8.811 3.026 11.853 2.2519 0.6847 -1.0533 30478TIP3 OH248007 11.424 5.326 3.139 -0.0576 0.2238 0.1647 30478TIP3 H148008 11.469 5.407 3.163 -0.2163 0.4030 -0.1393 30478TIP3 H248009 11.494 5.267 3.109 0.0099 0.3944 -0.0135 30479TIP3 OH248010 7.013 4.985 0.275 0.0036 0.4231 0.3338 30479TIP3 H148011 7.015 5.075 0.242 -1.1527 0.1284 -0.5824 30479TIP3 H248012 7.043 4.932 0.201 -1.0831 -0.1028 0.2586 30480TIP3 OH248013 1.076 8.310 3.017 -0.3308 0.7251 0.8179 30480TIP3 H148014 1.012 8.267 2.960 1.3098 -1.9962 0.8113 30480TIP3 H248015 1.144 8.341 2.957 0.1662 0.1398 1.0634 30481TIP3 OH248016 7.427 0.593 8.921 -1.1656 0.5081 -0.2016 30481TIP3 H148017 7.431 0.672 8.975 -0.2564 1.7213 -1.9442 30481TIP3 H248018 7.334 0.582 8.901 -1.1652 2.1957 -1.3592 30482TIP3 OH248019 9.760 1.139 1.567 -0.3756 0.5872 -0.2514 30482TIP3 H148020 9.700 1.065 1.565 0.5031 -0.1460 -0.0869 30482TIP3 H248021 9.827 1.118 1.502 -0.3469 1.4383 -0.5123 30483TIP3 OH248022 9.713 7.425 0.557 0.2519 0.7027 0.8406 30483TIP3 H148023 9.663 7.366 0.502 -1.3881 1.7943 1.0993 30483TIP3 H248024 9.667 7.424 0.641 0.8409 1.4967 1.1866 30484TIP3 OH248025 10.383 5.507 5.122 0.3222 -0.0921 -0.9570 30484TIP3 H148026 10.461 5.553 5.153 -0.1202 -0.2593 0.4937 30484TIP3 H248027 10.367 5.439 5.188 -2.5241 1.5857 0.2909 30485TIP3 OH248028 7.128 5.322 0.761 -0.3708 -0.1194 0.7735 30485TIP3 H148029 7.079 5.324 0.679 -0.0592 -1.6309 0.5278 30485TIP3 H248030 7.218 5.345 0.737 -0.4575 0.2847 0.8341 30486TIP3 OH248031 9.449 10.302 10.275 0.2510 -0.6045 -0.1486 30486TIP3 H148032 9.505 10.369 10.236 -0.0982 -0.8216 -1.0517 30486TIP3 H248033 9.507 10.253 10.332 0.8305 -0.3997 -0.5516 30487TIP3 OH248034 8.600 3.414 1.162 -0.0647 0.5913 0.0323 30487TIP3 H148035 8.629 3.365 1.239 -1.2267 0.6495 0.5324 30487TIP3 H248036 8.512 3.445 1.185 0.0865 1.7273 -0.8157 30488TIP3 OH248037 4.851 5.063 2.430 0.6953 -0.4723 0.2138 30488TIP3 H148038 4.821 5.130 2.491 0.2806 -1.5992 1.3192 30488TIP3 H248039 4.778 5.001 2.425 0.7664 -0.4705 -1.3734 30489TIP3 OH248040 7.763 7.760 12.712 -0.8276 0.5970 0.1075 30489TIP3 H148041 7.764 7.665 12.728 0.7347 0.1968 -1.9619 30489TIP3 H248042 7.675 7.777 12.679 -1.3790 0.0257 1.2188 30490TIP3 OH248043 5.452 1.206 2.628 -0.0810 -0.1523 0.8834 30490TIP3 H148044 5.373 1.152 2.632 0.1798 -0.5719 0.5650 30490TIP3 H248045 5.462 1.226 2.535 1.3834 -1.9554 0.5810 30491TIP3 OH248046 8.509 6.864 2.744 -0.1150 0.1445 0.2165 30491TIP3 H148047 8.592 6.908 2.727 -0.7008 0.7081 -1.2733 30491TIP3 H248048 8.447 6.934 2.764 -0.2063 -0.2899 1.5911 30492TIP3 OH248049 4.513 8.275 4.506 0.0055 0.3325 -0.2923 30492TIP3 H148050 4.500 8.369 4.514 0.7975 0.2880 2.4414 30492TIP3 H248051 4.444 8.247 4.446 -0.8043 2.5288 -0.4908 30493TIP3 OH248052 4.514 0.960 11.179 -0.5185 0.4487 -0.5868 30493TIP3 H148053 4.589 1.017 11.196 -0.6135 0.9192 -1.6999 30493TIP3 H248054 4.519 0.894 11.249 0.7405 0.6548 -0.4517 30494TIP3 OH248055 10.657 10.341 10.716 -0.4005 -0.1300 -0.0619 30494TIP3 H148056 10.643 10.431 10.687 0.7898 -0.0058 -0.2907 30494TIP3 H248057 10.591 10.291 10.667 -0.5856 0.5110 -0.4981 30495TIP3 OH248058 8.831 8.288 12.576 0.2596 0.2759 0.2887 30495TIP3 H148059 8.810 8.234 12.652 0.0447 0.7064 0.5418 30495TIP3 H248060 8.771 8.363 12.582 1.1801 1.0235 0.4713 30496TIP3 OH248061 8.466 3.656 3.860 0.6258 0.1434 -0.0695 30496TIP3 H148062 8.433 3.716 3.927 1.4605 0.4695 0.0623 30496TIP3 H248063 8.522 3.711 3.805 1.3500 -0.4917 0.0172 30497TIP3 OH248064 3.515 9.101 3.305 0.4035 1.0533 0.2848 30497TIP3 H148065 3.491 9.101 3.212 0.3512 -1.2067 0.2491 30497TIP3 H248066 3.600 9.144 3.308 0.4303 1.1088 -0.8198 30498TIP3 OH248067 7.991 10.223 1.691 -0.1227 -0.6486 -0.2267 30498TIP3 H148068 8.081 10.247 1.714 -0.1363 -0.0108 -0.8081 30498TIP3 H248069 8.000 10.145 1.637 0.1826 0.1611 -1.3789 30499TIP3 OH248070 9.548 10.002 2.551 0.0853 -0.0179 -0.1412 30499TIP3 H148071 9.527 9.930 2.610 0.2925 0.7616 0.9143 30499TIP3 H248072 9.478 10.066 2.566 -0.1766 -0.0333 -1.1686 30500TIP3 OH248073 10.496 11.073 0.399 0.2311 -0.2912 -0.1505 30500TIP3 H148074 10.478 10.999 0.341 3.1320 -1.3941 0.1720 30500TIP3 H248075 10.476 11.150 0.346 -0.4168 -1.2839 -1.4060 30501TIP3 OH248076 3.725 5.644 1.131 0.0322 -0.5526 0.0345 30501TIP3 H148077 3.682 5.559 1.137 -2.4216 0.5178 -1.1701 30501TIP3 H248078 3.751 5.652 1.040 1.5301 -0.5330 0.4293 30502TIP3 OH248079 3.997 9.478 10.760 0.5248 -0.1235 0.2211 30502TIP3 H148080 3.972 9.388 10.741 -0.6771 0.1611 0.3459 30502TIP3 H248081 3.919 9.529 10.738 0.9771 0.8145 0.7400 30503TIP3 OH248082 11.169 8.396 11.877 -0.5117 0.0839 -0.3316 30503TIP3 H148083 11.136 8.483 11.857 -1.8129 -0.6643 -1.5511 30503TIP3 H248084 11.238 8.381 11.812 -1.6985 -0.5840 -1.4725 30504TIP3 OH248085 8.706 1.075 4.286 -0.3440 -0.0070 -0.1592 30504TIP3 H148086 8.687 1.166 4.310 -3.6168 -0.5559 -0.1487 30504TIP3 H248087 8.641 1.024 4.335 0.2635 -2.1789 -1.5119 30505TIP3 OH248088 10.004 9.214 4.601 -0.3244 -0.0529 -0.2285 30505TIP3 H148089 9.924 9.169 4.629 0.2681 -0.4734 0.8697 30505TIP3 H248090 10.058 9.216 4.680 0.7897 0.1386 -0.9832 30506TIP3 OH248091 8.267 9.590 2.438 0.1456 -0.0098 0.0791 30506TIP3 H148092 8.323 9.663 2.464 -1.0884 1.3530 -1.0044 30506TIP3 H248093 8.211 9.574 2.514 0.4666 0.1105 0.3435 30507TIP3 OH248094 0.344 5.884 0.768 0.2938 0.1296 -0.2274 30507TIP3 H148095 0.407 5.945 0.731 1.0400 -0.3891 0.1442 30507TIP3 H248096 0.268 5.888 0.710 0.4168 1.2215 -0.3322 30508TIP3 OH248097 8.180 10.401 9.620 0.1649 -0.1361 0.4577 30508TIP3 H148098 8.263 10.413 9.574 -0.9841 1.6964 -1.2725 30508TIP3 H248099 8.114 10.403 9.552 -1.4446 0.2477 1.9568 30509TIP3 OH248100 6.985 4.970 3.454 -0.3973 0.2589 -0.4430 30509TIP3 H148101 6.961 5.059 3.426 -2.0608 -0.3630 -1.1145 30509TIP3 H248102 7.011 4.980 3.546 -0.6575 1.4276 -0.4829 30510TIP3 OH248103 3.717 9.462 11.675 0.0506 -0.4274 -0.5100 30510TIP3 H148104 3.682 9.442 11.762 -0.2381 1.0523 -0.2715 30510TIP3 H248105 3.706 9.380 11.626 2.0423 -1.9584 1.3907 30511TIP3 OH248106 8.845 9.938 2.158 -0.0608 0.4540 0.0880 30511TIP3 H148107 8.838 10.023 2.202 -1.3413 0.6817 -0.5261 30511TIP3 H248108 8.887 9.958 2.074 -0.4367 0.5045 -0.0912 30512TIP3 OH248109 4.715 4.193 4.315 0.1407 -0.3931 -0.0158 30512TIP3 H148110 4.745 4.255 4.249 -0.2873 1.2182 1.2467 30512TIP3 H248111 4.637 4.234 4.353 0.4514 -1.2204 1.5814 30513TIP3 OH248112 4.877 3.163 0.968 -0.0882 0.1825 -0.3246 30513TIP3 H148113 4.962 3.129 0.940 -0.7952 -2.5219 0.4751 30513TIP3 H248114 4.895 3.206 1.052 0.5340 -0.2432 -0.2316 30514TIP3 OH248115 0.191 5.523 2.854 0.0708 -0.0498 0.0200 30514TIP3 H148116 0.223 5.601 2.808 1.6189 0.0425 1.1611 30514TIP3 H248117 0.212 5.539 2.946 -0.1433 -1.5437 0.3554 30515TIP3 OH248118 11.083 10.171 3.467 0.3933 0.2868 -0.1969 30515TIP3 H148119 10.989 10.175 3.451 0.4808 -0.2800 -0.8774 30515TIP3 H248120 11.104 10.078 3.465 1.0923 0.4442 -0.7893 30516TIP3 OH248121 3.317 6.169 3.019 -0.6687 -0.5292 0.2610 30516TIP3 H148122 3.274 6.166 2.934 0.5831 -1.5931 -0.3717 30516TIP3 H248123 3.343 6.078 3.036 1.5109 0.0673 0.4779 30517TIP3 OH248124 9.444 4.099 1.187 0.3088 0.5646 -0.4752 30517TIP3 H148125 9.457 4.105 1.092 0.4038 0.5574 -0.4629 30517TIP3 H248126 9.437 4.006 1.204 -1.5648 0.6309 -0.7180 30518TIP3 OH248127 9.602 3.871 9.753 0.2692 0.1588 0.0729 30518TIP3 H148128 9.544 3.945 9.736 -0.6290 -0.6851 -0.6169 30518TIP3 H248129 9.627 3.882 9.845 -0.0466 1.1655 0.0564 30519TIP3 OH248130 2.631 0.702 11.247 -0.3203 0.0973 0.0884 30519TIP3 H148131 2.584 0.784 11.239 1.8520 1.6087 1.7172 30519TIP3 H248132 2.716 0.718 11.207 -0.3805 -1.8845 -0.9658 30520TIP3 OH248133 7.023 10.384 5.151 -0.6275 0.2258 0.6335 30520TIP3 H148134 7.080 10.319 5.191 -0.5066 0.7259 1.2933 30520TIP3 H248135 7.079 10.432 5.091 -1.0899 -1.3558 -1.1530 30521TIP3 OH248136 10.708 3.604 3.640 -0.2238 0.1180 0.3155 30521TIP3 H148137 10.731 3.512 3.627 0.2856 0.3075 -0.1378 30521TIP3 H248138 10.784 3.653 3.610 -0.7923 0.7147 -0.1902 30522TIP3 OH248139 -0.032 1.279 3.731 -0.2064 0.1547 -0.5536 30522TIP3 H148140 0.005 1.204 3.685 -0.2051 -0.1068 -0.1414 30522TIP3 H248141 0.037 1.308 3.790 -0.8646 -0.7819 0.7316 30523TIP3 OH248142 6.634 5.107 3.634 0.4049 -0.1401 0.3518 30523TIP3 H148143 6.668 5.171 3.572 -0.9152 2.2467 1.9091 30523TIP3 H248144 6.692 5.113 3.710 -0.2041 -0.1356 0.8332 30524TIP3 OH248145 10.402 10.390 12.532 -0.3799 0.1693 0.1057 30524TIP3 H148146 10.390 10.295 12.531 0.4932 0.0291 -1.7289 30524TIP3 H248147 10.455 10.409 12.454 1.4229 1.9255 1.6440 30525TIP3 OH248148 10.482 10.061 3.314 0.1934 0.0558 0.6445 30525TIP3 H148149 10.437 10.067 3.398 -0.3658 0.5472 0.3216 30525TIP3 H248150 10.422 10.013 3.257 0.1347 0.5648 0.2587 30526TIP3 OH248151 4.804 9.258 0.311 0.4623 -0.2861 -0.4872 30526TIP3 H148152 4.793 9.259 0.406 -0.8750 0.7031 -0.6221 30526TIP3 H248153 4.892 9.293 0.296 0.0858 1.1079 0.3579 30527TIP3 OH248154 8.644 6.342 12.414 0.0261 -0.2167 -0.3113 30527TIP3 H148155 8.697 6.279 12.366 0.2547 -1.7972 1.8834 30527TIP3 H248156 8.706 6.386 12.472 -0.0817 2.3108 -1.9501 30528TIP3 OH248157 4.356 1.137 2.350 0.1650 0.8667 -0.3782 30528TIP3 H148158 4.290 1.147 2.419 0.7025 0.1254 0.2511 30528TIP3 H248159 4.351 1.219 2.301 0.2371 1.6952 0.9533 30529TIP3 OH248160 2.588 10.079 1.793 -0.5746 -0.2492 -0.5877 30529TIP3 H148161 2.593 9.984 1.803 1.2242 -0.1533 -0.2498 30529TIP3 H248162 2.514 10.105 1.848 -1.7099 -1.5232 -1.4435 30530TIP3 OH248163 6.499 0.434 13.318 -0.4649 -0.2862 -0.4152 30530TIP3 H148164 6.403 0.429 13.320 -0.4646 -0.8000 -1.2447 30530TIP3 H248165 6.526 0.410 13.407 -1.1631 2.0190 0.5029 30531TIP3 OH248166 1.307 9.125 1.521 -0.1143 0.0310 0.0647 30531TIP3 H148167 1.269 9.198 1.471 1.1947 0.8845 0.2809 30531TIP3 H248168 1.290 9.147 1.612 -0.2086 -0.2142 0.1060 30532TIP3 OH248169 10.125 7.592 0.864 0.0615 -1.0977 0.1429 30532TIP3 H148170 10.201 7.543 0.897 -0.4008 -1.5656 0.5455 30532TIP3 H248171 10.050 7.549 0.906 -0.4020 -0.4633 -0.0307 30533TIP3 OH248172 7.166 9.471 13.511 -0.3352 0.1314 -0.3588 30533TIP3 H148173 7.260 9.461 13.524 -0.4960 0.5500 1.2845 30533TIP3 H248174 7.138 9.388 13.473 0.4993 -0.4756 0.3282 30534TIP3 OH248175 8.024 0.789 10.361 -0.4640 -0.1911 0.0120 30534TIP3 H148176 8.035 0.875 10.401 1.7653 0.4187 -1.7011 30534TIP3 H248177 8.036 0.804 10.267 1.1029 -2.4926 -0.2598 30535TIP3 OH248178 11.477 7.089 13.296 0.4351 -0.1507 -0.4781 30535TIP3 H148179 11.563 7.127 13.316 0.7401 0.8198 -3.1883 30535TIP3 H248180 11.414 7.147 13.339 1.0689 0.0534 0.1972 30536TIP3 OH248181 2.441 1.113 12.630 0.2414 0.5127 0.0499 30536TIP3 H148182 2.479 1.026 12.635 1.1378 0.9524 1.2878 30536TIP3 H248183 2.349 1.100 12.654 0.4802 -0.0291 0.7048 30537TIP3 OH248184 9.390 10.216 12.184 0.4752 0.5814 0.2972 30537TIP3 H148185 9.417 10.167 12.261 0.6140 0.6408 0.2859 30537TIP3 H248186 9.300 10.245 12.204 -0.2627 -1.1187 -0.3836 30538TIP3 OH248187 6.227 2.027 11.988 0.3873 0.1419 -0.1838 30538TIP3 H148188 6.310 1.999 12.027 -0.4455 -1.2257 0.6702 30538TIP3 H248189 6.163 2.019 12.058 -0.7495 -0.2233 -1.2277 30539TIP3 OH248190 1.803 3.905 2.282 0.1070 -0.1377 -0.3403 30539TIP3 H148191 1.740 3.864 2.341 0.4228 0.2125 0.2527 30539TIP3 H248192 1.750 3.934 2.207 -0.6435 1.0648 0.6048 30540TIP3 OH248193 4.685 5.656 10.476 0.1938 0.4903 1.1391 30540TIP3 H148194 4.610 5.704 10.440 -0.7920 -1.1671 0.8392 30540TIP3 H248195 4.760 5.687 10.426 -0.3258 1.9767 1.2370 30541TIP3 OH248196 9.140 6.320 12.408 0.1628 0.1559 -0.3934 30541TIP3 H148197 9.068 6.302 12.469 0.2707 0.6186 -0.1275 30541TIP3 H248198 9.190 6.238 12.406 -0.7971 -0.4365 -1.1768 30542TIP3 OH248199 2.979 10.993 1.836 -0.1333 -0.1130 -0.7073 30542TIP3 H148200 3.063 10.996 1.882 -0.4966 0.6926 -0.0466 30542TIP3 H248201 2.993 11.046 1.758 -0.3134 0.9282 -0.0558 30543TIP3 OH248202 10.410 4.059 2.183 -0.7684 -0.4918 0.1200 30543TIP3 H148203 10.364 3.986 2.141 -0.4034 -0.6062 -0.0908 30543TIP3 H248204 10.341 4.108 2.228 -0.8369 -1.8032 1.5235 30544TIP3 OH248205 4.586 5.116 12.130 -0.9367 -0.0375 0.3086 30544TIP3 H148206 4.614 5.127 12.039 -1.7041 -0.6225 -0.0158 30544TIP3 H248207 4.506 5.168 12.137 -1.1360 -0.3667 0.5097 30545TIP3 OH248208 7.398 0.764 9.175 0.4207 -0.1881 -0.1661 30545TIP3 H148209 7.483 0.769 9.218 -0.5481 -1.7859 2.1482 30545TIP3 H248210 7.348 0.837 9.211 0.8658 0.9986 -1.8294 30546TIP3 OH248211 7.127 1.628 13.195 -0.1534 0.7458 -0.1574 30546TIP3 H148212 7.073 1.566 13.244 0.4173 1.3695 1.3080 30546TIP3 H248213 7.133 1.590 13.107 -1.9859 0.0788 -0.0446 30547TIP3 OH248214 8.956 9.944 0.498 -0.6535 0.0450 -0.1917 30547TIP3 H148215 8.944 9.956 0.404 -0.6391 -0.1371 -0.2175 30547TIP3 H248216 8.934 9.853 0.514 -2.3624 0.5019 0.2574 30548TIP3 OH248217 7.584 6.228 9.449 0.3747 -0.3544 -0.1698 30548TIP3 H148218 7.574 6.242 9.355 -0.0391 -1.5829 -0.3275 30548TIP3 H248219 7.674 6.195 9.458 0.5317 0.0932 -0.0904 30549TIP3 OH248220 10.639 1.720 1.079 0.0771 -0.0497 0.0900 30549TIP3 H148221 10.616 1.720 0.986 2.0413 -1.3625 -0.4538 30549TIP3 H248222 10.668 1.810 1.096 0.4517 0.0059 -0.7849 30550TIP3 OH248223 7.445 10.190 4.846 -0.3571 0.1786 0.2227 30550TIP3 H148224 7.445 10.107 4.798 0.4021 0.1010 0.3450 30550TIP3 H248225 7.354 10.202 4.873 -0.4818 -0.6000 0.1708 30551TIP3 OH248226 5.517 1.515 12.196 0.2329 -0.7673 -0.0121 30551TIP3 H148227 5.553 1.604 12.198 0.3494 -0.8202 0.3593 30551TIP3 H248228 5.524 1.484 12.286 1.3283 -1.6067 -0.3611 30552TIP3 OH248229 4.635 5.869 1.831 0.8398 0.3109 0.5468 30552TIP3 H148230 4.667 5.795 1.883 -0.1926 -0.0440 0.6919 30552TIP3 H248231 4.616 5.832 1.745 -1.8649 -0.1615 1.2517 30553TIP3 OH248232 10.046 8.562 2.623 -0.3192 -0.4952 -0.1942 30553TIP3 H148233 10.027 8.616 2.546 -1.1587 0.2589 0.5265 30553TIP3 H248234 10.110 8.613 2.673 2.1777 -2.0493 -1.5217 30554TIP3 OH248235 10.184 9.241 8.193 -0.0629 0.6226 -0.9116 30554TIP3 H148236 10.247 9.248 8.121 1.0584 0.3411 0.0116 30554TIP3 H248237 10.104 9.211 8.151 0.6597 0.1373 -2.0074 30555TIP3 OH248238 7.363 2.882 2.063 0.0956 0.1497 0.6806 30555TIP3 H148239 7.434 2.834 2.020 -0.6889 0.0000 -0.5002 30555TIP3 H248240 7.406 2.957 2.105 0.9575 -0.0031 0.0868 30556TIP3 OH248241 4.113 6.307 10.852 0.5316 0.2337 0.2830 30556TIP3 H148242 4.102 6.385 10.907 0.3121 1.5516 -1.5216 30556TIP3 H248243 4.064 6.327 10.773 0.1756 -1.9300 -0.1084 30557TIP3 OH248244 11.072 4.728 0.955 -0.5250 -0.0214 0.1255 30557TIP3 H148245 11.151 4.781 0.965 -0.1329 0.5177 -3.9170 30557TIP3 H248246 11.066 4.677 1.035 0.8064 3.8449 2.9967 30558TIP3 OH248247 0.508 9.388 2.528 -0.8440 -0.4128 -0.2538 30558TIP3 H148248 0.604 9.385 2.525 -0.7982 -0.1080 0.6426 30558TIP3 H248249 0.481 9.298 2.511 -0.3259 -0.9233 1.4249 30559TIP3 OH248250 4.755 6.511 2.033 -0.1505 0.0832 -0.4819 30559TIP3 H148251 4.705 6.517 2.115 -0.5868 -0.9773 -0.6525 30559TIP3 H248252 4.844 6.536 2.057 -0.0292 -1.2539 0.5589 30560TIP3 OH248253 6.394 3.761 3.760 0.0304 0.0350 0.7049 30560TIP3 H148254 6.362 3.671 3.756 -1.7416 0.4913 2.8400 30560TIP3 H248255 6.483 3.754 3.795 -0.1785 -0.8669 1.0677 30561TIP3 OH248256 2.559 6.430 2.530 -0.0149 -1.1505 -0.3119 30561TIP3 H148257 2.547 6.523 2.512 -0.2166 -1.2906 -0.9357 30561TIP3 H248258 2.481 6.389 2.493 -0.5350 -1.4527 1.0241 30562TIP3 OH248259 2.623 10.276 12.966 -0.4133 -0.5372 -0.5594 30562TIP3 H148260 2.610 10.349 12.905 0.3182 2.6425 2.7594 30562TIP3 H248261 2.538 10.265 13.008 0.4072 1.5990 1.9788 30563TIP3 OH248262 7.664 1.369 10.450 -0.3455 0.0887 -0.0573 30563TIP3 H148263 7.587 1.421 10.430 0.3039 1.3629 0.6709 30563TIP3 H248264 7.664 1.362 10.545 0.3543 -0.0339 -0.0622 30564TIP3 OH248265 10.771 8.458 13.330 0.4290 -0.1330 0.5308 30564TIP3 H148266 10.740 8.377 13.371 -1.6012 -0.4101 -1.3385 30564TIP3 H248267 10.798 8.432 13.242 2.0103 0.8750 0.6771 30565TIP3 OH248268 6.158 0.582 11.913 -0.2410 -0.0088 0.1266 30565TIP3 H148269 6.142 0.660 11.967 1.7348 0.6926 -0.1993 30565TIP3 H248270 6.127 0.607 11.826 -0.5103 0.0493 0.2376 30566TIP3 OH248271 7.987 10.318 0.909 0.5042 -0.0607 0.5553 30566TIP3 H148272 7.924 10.382 0.876 0.0050 -1.0860 -0.5955 30566TIP3 H248273 8.015 10.270 0.831 1.2310 -0.9207 1.3149 30567TIP3 OH248274 9.661 7.747 1.736 -0.2093 -0.0207 0.6127 30567TIP3 H148275 9.750 7.745 1.771 -0.4179 -0.6244 1.1220 30567TIP3 H248276 9.622 7.825 1.776 -0.2605 -0.3805 1.2723 30568TIP3 OH248277 4.470 11.417 12.537 -0.7499 0.1021 0.0810 30568TIP3 H148278 4.478 11.490 12.476 0.7716 -0.9242 -1.0151 30568TIP3 H248279 4.399 11.443 12.596 -0.3312 2.3928 -0.3247 30569TIP3 OH248280 9.429 8.659 0.675 0.0079 0.2315 -0.6466 30569TIP3 H148281 9.457 8.655 0.766 1.3385 -2.8580 -1.0543 30569TIP3 H248282 9.506 8.691 0.628 -1.0196 2.8904 -0.6638 30570TIP3 OH248283 11.114 2.122 10.804 -0.4122 -0.3049 0.5179 30570TIP3 H148284 11.038 2.088 10.850 -0.5059 -1.0035 -0.1415 30570TIP3 H248285 11.092 2.213 10.785 -1.3813 -0.6965 -0.2901 30571TIP3 OH248286 10.548 3.138 3.544 -0.0750 -0.1376 0.0567 30571TIP3 H148287 10.492 3.167 3.616 -0.4352 0.6406 -0.5185 30571TIP3 H248288 10.555 3.215 3.487 3.0412 0.3967 0.9686 30572TIP3 OH248289 6.384 9.585 3.042 -0.8212 -0.3879 -0.3385 30572TIP3 H148290 6.442 9.657 3.016 -1.3080 0.7012 1.3743 30572TIP3 H248291 6.343 9.556 2.960 0.3411 0.4252 -1.2403 30573TIP3 OH248292 2.353 6.862 1.533 -0.4149 -0.0342 0.1256 30573TIP3 H148293 2.376 6.874 1.441 1.5279 -1.3351 0.3822 30573TIP3 H248294 2.315 6.774 1.537 1.6228 -0.9399 0.8563 30574TIP3 OH248295 7.884 9.644 11.482 -0.2266 -0.1892 -0.8306 30574TIP3 H148296 7.804 9.690 11.455 0.0087 1.1127 0.5608 30574TIP3 H248297 7.948 9.714 11.497 0.7003 -1.1048 -0.4041 30575TIP3 OH248298 5.382 8.866 1.286 0.1287 0.0848 -0.2213 30575TIP3 H148299 5.318 8.933 1.311 -0.5652 -0.0357 -1.5868 30575TIP3 H248300 5.331 8.786 1.277 0.3498 0.0959 -1.8523 30576TIP3 OH248301 9.444 5.105 2.930 0.0044 0.8944 -0.0188 30576TIP3 H148302 9.534 5.119 2.900 -0.0286 -1.2520 -1.3109 30576TIP3 H248303 9.391 5.166 2.877 0.3889 -0.0623 -1.5649 30577TIP3 OH248304 8.418 4.437 9.691 0.0333 0.9747 0.0373 30577TIP3 H148305 8.448 4.373 9.626 -2.1777 1.1143 -1.2005 30577TIP3 H248306 8.477 4.512 9.679 1.0967 0.1376 -0.1844 30578TIP3 OH248307 6.997 10.300 1.251 0.0634 0.3112 -0.4962 30578TIP3 H148308 6.961 10.264 1.170 0.4104 0.3772 -0.6815 30578TIP3 H248309 6.980 10.233 1.317 0.2276 0.0374 -0.7299 30579TIP3 OH248310 8.553 6.055 8.373 1.1523 0.3007 -0.6577 30579TIP3 H148311 8.645 6.046 8.398 1.1572 1.7243 -0.1028 30579TIP3 H248312 8.552 6.122 8.305 0.3383 1.7972 0.7676 30580TIP3 OH248313 2.182 7.355 2.935 -0.0357 0.2729 -0.0609 30580TIP3 H148314 2.247 7.286 2.923 0.1362 0.2338 1.0085 30580TIP3 H248315 2.156 7.379 2.846 1.5876 0.4387 -0.5158 30581TIP3 OH248316 5.130 8.465 1.156 0.3908 0.5655 -0.5313 30581TIP3 H148317 5.043 8.428 1.143 0.5220 0.2399 -0.4900 30581TIP3 H248318 5.190 8.392 1.139 0.6733 0.8927 -0.9858 30582TIP3 OH248319 1.483 6.469 3.295 0.2469 -0.8330 -0.1237 30582TIP3 H148320 1.543 6.531 3.254 -1.3257 0.0228 -1.2538 30582TIP3 H248321 1.459 6.409 3.225 0.9304 -2.1149 0.6996 30583TIP3 OH248322 6.447 3.352 2.154 -0.1311 -0.1930 -0.2989 30583TIP3 H148323 6.448 3.447 2.161 -2.5460 -0.1883 1.2748 30583TIP3 H248324 6.437 3.335 2.060 -1.2442 1.1969 -0.4691 30584TIP3 OH248325 9.882 3.119 1.383 0.6612 0.2771 -0.0697 30584TIP3 H148326 9.911 3.206 1.410 0.6578 0.8896 -1.9153 30584TIP3 H248327 9.841 3.082 1.461 -1.1450 2.7112 0.2579 30585TIP3 OH248328 9.721 1.201 11.875 -0.5717 -0.7747 0.3189 30585TIP3 H148329 9.746 1.141 11.805 -1.4286 -2.2333 1.2047 30585TIP3 H248330 9.787 1.270 11.872 0.4105 -1.7162 -0.8040 30586TIP3 OH248331 8.979 4.072 3.907 0.5522 0.5102 0.3868 30586TIP3 H148332 9.024 4.030 3.981 -0.5192 -2.1488 -0.3797 30586TIP3 H248333 8.952 4.000 3.851 -0.1630 2.3593 -1.7849 30587TIP3 OH248334 8.287 2.956 0.843 0.0496 -0.2446 0.2859 30587TIP3 H148335 8.210 2.902 0.856 0.7072 -0.9596 1.4235 30587TIP3 H248336 8.361 2.895 0.850 0.7203 -0.1242 -3.4799 30588TIP3 OH248337 8.560 6.953 13.341 -0.1051 -0.0141 -0.0810 30588TIP3 H148338 8.510 7.023 13.384 2.4870 1.2470 1.1116 30588TIP3 H248339 8.593 6.900 13.413 1.5485 0.1277 -0.6968 30589TIP3 OH248340 5.515 7.182 13.125 -0.3891 -0.0434 -0.2381 30589TIP3 H148341 5.574 7.162 13.198 -2.1705 -1.5831 0.8975 30589TIP3 H248342 5.509 7.099 13.076 0.3896 0.8276 -1.8951 30590TIP3 OH248343 6.129 5.315 8.475 -0.0788 0.6258 0.7849 30590TIP3 H148344 6.057 5.375 8.492 0.6891 1.6979 0.4115 30590TIP3 H248345 6.207 5.362 8.507 0.5609 -0.0685 0.2822 30591TIP3 OH248346 11.302 2.422 2.767 0.2710 -0.1031 -0.2262 30591TIP3 H148347 11.207 2.410 2.763 -0.2833 3.0965 0.2874 30591TIP3 H248348 11.320 2.448 2.857 1.4965 0.2010 -0.5330 30592TIP3 OH248349 1.801 2.223 3.581 -0.2732 -0.1379 -0.4893 30592TIP3 H148350 1.810 2.300 3.525 1.2292 -0.2361 -0.4292 30592TIP3 H248351 1.842 2.153 3.531 2.3450 0.0437 1.1960 30593TIP3 OH248352 1.350 2.053 11.231 -0.6149 0.0251 -0.3839 30593TIP3 H148353 1.261 2.023 11.250 0.2067 -1.5863 1.1872 30593TIP3 H248354 1.348 2.147 11.247 -1.9699 -0.0268 -0.1237 30594TIP3 OH248355 1.632 10.964 1.571 -0.3963 0.0040 -0.2321 30594TIP3 H148356 1.593 10.908 1.504 0.6425 -0.3048 -0.5975 30594TIP3 H248357 1.723 10.974 1.544 0.5659 -1.6264 2.0880 30595TIP3 OH248358 5.246 6.487 3.133 0.9912 0.6447 -0.0763 30595TIP3 H148359 5.232 6.580 3.151 0.1880 0.6156 -0.4849 30595TIP3 H248360 5.164 6.459 3.092 0.7911 -0.5075 1.0655 30596TIP3 OH248361 7.682 1.802 12.010 -0.4317 -0.0956 -0.0938 30596TIP3 H148362 7.716 1.741 12.075 -1.9242 -0.8590 0.0289 30596TIP3 H248363 7.595 1.825 12.042 -0.5091 0.8823 -0.9420 30597TIP3 OH248364 8.626 7.737 2.533 -0.2110 0.3616 -0.3202 30597TIP3 H148365 8.609 7.762 2.442 0.2742 0.3617 -0.4124 30597TIP3 H248366 8.556 7.674 2.553 -0.2184 0.2231 -0.7498 30598TIP3 OH248367 8.748 4.905 11.821 -0.6380 0.1647 0.1014 30598TIP3 H148368 8.654 4.900 11.803 -0.6503 -0.2230 0.2787 30598TIP3 H248369 8.760 4.860 11.904 -0.4037 0.9156 0.4825 30599TIP3 OH248370 1.211 2.241 2.080 0.6668 -0.5405 -0.5446 30599TIP3 H148371 1.208 2.299 2.157 -3.0806 -1.4487 0.2417 30599TIP3 H248372 1.140 2.273 2.024 2.6483 -0.5602 -3.2111 30600TIP3 OH248373 1.228 1.389 8.656 -0.0275 1.0296 0.2780 30600TIP3 H148374 1.142 1.359 8.685 0.3160 1.1741 1.5055 30600TIP3 H248375 1.243 1.343 8.573 -1.1096 0.7052 0.2474 30601TIP3 OH248376 11.014 2.379 0.626 0.5098 -0.4571 -0.2731 30601TIP3 H148377 10.919 2.367 0.627 0.4953 -0.4893 -1.0912 30601TIP3 H248378 11.028 2.468 0.660 0.1534 -0.2691 -0.6138 30602TIP3 OH248379 7.249 11.092 0.458 -0.1778 0.9082 -0.6707 30602TIP3 H148380 7.242 11.068 0.365 -0.0625 -0.7030 -0.2823 30602TIP3 H248381 7.329 11.050 0.488 1.0403 3.2679 -0.3383 30603TIP3 OH248382 5.577 9.802 3.033 -0.5089 0.0483 0.1390 30603TIP3 H148383 5.521 9.879 3.029 -2.7073 -1.4192 1.0881 30603TIP3 H248384 5.597 9.783 2.941 0.2597 1.8114 -0.1070 30604TIP3 OH248385 3.867 2.569 2.918 -0.2468 0.5731 -0.2091 30604TIP3 H148386 3.869 2.484 2.962 -0.4877 0.3001 -0.7244 30604TIP3 H248387 3.944 2.615 2.952 1.5028 -0.8790 -2.0030 30605TIP3 OH248388 0.356 4.344 3.816 0.2833 -0.5320 0.2998 30605TIP3 H148389 0.265 4.373 3.808 0.4759 0.2305 0.8303 30605TIP3 H248390 0.381 4.322 3.726 -0.1265 0.1621 0.0025 30606TIP3 OH248391 9.167 1.535 12.816 -0.0615 -0.1373 -0.0691 30606TIP3 H148392 9.248 1.571 12.853 0.2699 -0.8418 -0.0722 30606TIP3 H248393 9.145 1.593 12.743 0.3762 0.1279 0.0076 30607TIP3 OH248394 5.986 10.087 3.373 -0.3801 -0.2619 -0.2311 30607TIP3 H148395 5.945 10.019 3.426 -1.2610 -0.8577 -1.6102 30607TIP3 H248396 5.925 10.161 3.376 -0.1496 -0.0834 0.0582 30608TIP3 OH248397 6.834 10.359 2.472 -0.1887 -0.2342 0.4575 30608TIP3 H148398 6.803 10.359 2.382 2.0314 0.7499 -0.4024 30608TIP3 H248399 6.886 10.279 2.480 -0.0078 -0.0925 0.7163 30609TIP3 OH248400 5.167 5.138 2.644 -0.1293 0.0684 -0.8380 30609TIP3 H148401 5.179 5.203 2.575 2.9808 -1.0177 -1.5301 30609TIP3 H248402 5.185 5.054 2.600 0.7575 -0.7609 0.9948 30610TIP3 OH248403 3.473 0.663 3.204 0.0808 0.3087 0.5948 30610TIP3 H148404 3.523 0.581 3.206 -0.6215 -0.1338 2.4116 30610TIP3 H248405 3.531 0.728 3.243 -0.2194 0.1249 1.3579 30611TIP3 OH248406 5.333 8.755 2.841 0.1474 0.2105 -0.8132 30611TIP3 H148407 5.249 8.770 2.884 0.4626 2.5158 -0.8602 30611TIP3 H248408 5.349 8.835 2.791 2.0118 -0.5000 -1.4486 30612TIP3 OH248409 2.915 10.471 12.759 0.0352 0.0274 0.2253 30612TIP3 H148410 2.892 10.557 12.796 -0.5510 -0.2582 0.5410 30612TIP3 H248411 2.837 10.445 12.711 0.8201 0.4259 -1.3097 30613TIP3 OH248412 -0.009 6.382 11.236 0.2641 -0.4527 -0.2997 30613TIP3 H148413 -0.051 6.416 11.158 -0.4404 0.3244 0.3901 30613TIP3 H248414 0.083 6.370 11.211 -0.4492 -2.9677 -2.0744 30614TIP3 OH248415 2.962 1.184 4.340 -0.6436 0.3999 0.1632 30614TIP3 H148416 3.002 1.099 4.323 1.6807 1.0809 1.7029 30614TIP3 H248417 2.981 1.236 4.262 -0.4058 0.0589 -0.0078 30615TIP3 OH248418 4.061 2.135 12.701 -0.2104 0.0914 0.1334 30615TIP3 H148419 4.009 2.176 12.632 -1.0878 -1.2934 -0.0696 30615TIP3 H248420 3.997 2.098 12.762 0.5329 1.6613 1.9744 30616TIP3 OH248421 7.186 7.502 3.716 -0.3628 0.7687 -0.3462 30616TIP3 H148422 7.177 7.463 3.629 -2.2530 1.5633 -0.5726 30616TIP3 H248423 7.102 7.482 3.759 -0.2053 2.0330 0.5859 30617TIP3 OH248424 5.840 9.794 12.453 0.2399 -0.0388 0.2122 30617TIP3 H148425 5.878 9.709 12.432 -1.3093 -1.0018 1.1030 30617TIP3 H248426 5.754 9.793 12.412 0.7739 1.7520 -1.0750 30618TIP3 OH248427 1.386 4.606 0.768 0.4762 0.1019 0.0895 30618TIP3 H148428 1.474 4.628 0.737 0.4141 0.4807 0.1883 30618TIP3 H248429 1.327 4.653 0.710 0.2242 -2.4507 -1.9156 30619TIP3 OH248430 2.922 4.809 0.864 -0.6743 0.3355 0.0245 30619TIP3 H148431 2.882 4.727 0.836 1.3040 -0.5915 -0.2427 30619TIP3 H248432 2.887 4.875 0.803 -0.5909 -0.7030 -1.1822 30620TIP3 OH248433 9.280 0.665 1.452 -0.5497 -0.5926 -0.2163 30620TIP3 H148434 9.285 0.573 1.479 0.2750 -0.1694 1.1507 30620TIP3 H248435 9.298 0.715 1.532 -3.8077 0.8388 -0.1793 30621TIP3 OH248436 10.025 0.340 1.705 0.2225 -0.2068 -0.2833 30621TIP3 H148437 10.006 0.276 1.774 2.3913 0.7333 1.3313 30621TIP3 H248438 10.067 0.289 1.636 1.6105 -0.6745 0.8349 30622TIP3 OH248439 6.941 11.400 3.732 0.5749 -0.2461 -0.0116 30622TIP3 H148440 6.914 11.318 3.690 -2.1614 0.8367 -0.5077 30622TIP3 H248441 7.036 11.403 3.717 0.4076 -2.1486 -2.0768 30623TIP3 OH248442 0.372 0.292 10.782 0.0405 0.2216 0.6018 30623TIP3 H148443 0.365 0.258 10.693 -1.6228 0.6940 0.5213 30623TIP3 H248444 0.419 0.374 10.773 0.6666 -0.1620 0.2950 30624TIP3 OH248445 4.388 10.336 0.229 -0.0343 0.1264 -0.6023 30624TIP3 H148446 4.305 10.293 0.251 0.3382 0.0353 0.7102 30624TIP3 H248447 4.372 10.379 0.145 -1.7811 1.1009 0.1931 30625TIP3 OH248448 3.338 9.449 4.890 -0.0482 -0.4539 0.3139 30625TIP3 H148449 3.422 9.404 4.879 -0.0321 -0.6292 1.1010 30625TIP3 H248450 3.311 9.471 4.801 -0.2000 -2.2935 -0.1513 30626TIP3 OH248451 0.803 2.532 2.345 -0.2910 -0.6668 -0.1072 30626TIP3 H148452 0.877 2.509 2.401 -0.1744 0.0663 0.0597 30626TIP3 H248453 0.753 2.595 2.397 -0.3225 -0.1802 -0.7103 30627TIP3 OH248454 9.936 0.191 8.207 0.6360 -0.1387 -0.3926 30627TIP3 H148455 9.889 0.108 8.197 1.9682 -1.3577 2.4177 30627TIP3 H248456 10.028 0.168 8.192 0.9980 0.9079 0.1398 30628TIP3 OH248457 9.227 2.686 4.661 -0.4237 0.6379 0.3843 30628TIP3 H148458 9.300 2.630 4.635 -0.1096 1.9983 -1.9398 30628TIP3 H248459 9.246 2.709 4.752 1.1259 -0.4116 0.3616 30629TIP3 OH248460 10.179 10.290 2.205 0.5439 -0.1489 -0.1429 30629TIP3 H148461 10.129 10.372 2.200 -0.6730 -0.9159 -2.8724 30629TIP3 H248462 10.188 10.263 2.114 0.4740 -3.2894 0.6837 30630TIP3 OH248463 0.372 6.364 9.466 0.2760 -0.3470 0.4002 30630TIP3 H148464 0.400 6.369 9.375 1.9577 -0.1319 0.8966 30630TIP3 H248465 0.278 6.378 9.463 0.4535 0.7069 -1.2016 30631TIP3 OH248466 5.140 4.098 10.999 -0.0898 0.3724 0.0855 30631TIP3 H148467 5.114 4.117 10.909 0.6195 1.1935 0.0377 30631TIP3 H248468 5.058 4.079 11.044 -0.7445 2.1863 -0.2221 30632TIP3 OH248469 3.673 5.001 1.812 -0.4321 -0.1804 0.0620 30632TIP3 H148470 3.623 5.080 1.793 0.5440 0.4236 -0.0629 30632TIP3 H248471 3.607 4.938 1.844 -1.2029 0.7052 0.2678 30633TIP3 OH248472 7.182 10.877 11.319 0.3604 0.4109 0.6638 30633TIP3 H148473 7.167 10.968 11.342 -2.0729 -0.3240 2.3236 30633TIP3 H248474 7.120 10.827 11.372 1.2712 -2.2069 -0.5178 30634TIP3 OH248475 9.014 3.203 12.301 -0.0662 0.6929 -0.2247 30634TIP3 H148476 9.105 3.221 12.326 -0.1734 2.5220 -0.9840 30634TIP3 H248477 8.998 3.262 12.227 -1.9822 0.6541 0.1225 30635TIP3 OH248478 7.788 7.069 3.901 0.3562 -0.1545 -0.1938 30635TIP3 H148479 7.719 7.066 3.835 0.3466 0.6845 -0.2404 30635TIP3 H248480 7.850 7.135 3.868 1.1916 -0.9074 -0.1598 30636TIP3 OH248481 7.765 8.164 12.588 0.0607 0.6077 0.4177 30636TIP3 H148482 7.842 8.151 12.532 -0.6653 1.3746 -0.8025 30636TIP3 H248483 7.785 8.243 12.638 -0.1281 1.0837 -0.2519 30637TIP3 OH248484 10.600 10.510 2.221 0.4939 0.4877 -0.0582 30637TIP3 H148485 10.521 10.543 2.177 0.0831 1.3646 1.2749 30637TIP3 H248486 10.604 10.418 2.196 -0.5592 0.5946 -0.7097 30638TIP3 OH248487 4.183 1.163 0.387 0.8095 -0.5496 -0.2414 30638TIP3 H148488 4.251 1.134 0.448 -0.7497 2.3732 3.2351 30638TIP3 H248489 4.109 1.105 0.402 1.0350 -0.9879 -0.7844 30639TIP3 OH248490 5.775 11.307 12.947 -0.6162 0.0085 0.3324 30639TIP3 H148491 5.796 11.217 12.972 -2.0299 -0.4582 -0.0561 30639TIP3 H248492 5.817 11.361 13.013 1.9113 -0.8153 -0.5048 30640TIP3 OH248493 0.171 10.212 3.060 0.5339 0.2546 0.2341 30640TIP3 H148494 0.128 10.252 3.135 1.4451 -1.0329 1.4809 30640TIP3 H248495 0.135 10.259 2.984 -1.9109 0.2108 1.3005 30641TIP3 OH248496 0.545 5.857 2.031 0.8594 0.3650 0.5081 30641TIP3 H148497 0.630 5.858 2.076 0.8249 -2.3764 0.8224 30641TIP3 H248498 0.566 5.872 1.939 1.5298 0.9476 0.7508 30642TIP3 OH248499 0.784 4.089 3.865 -0.2897 0.5217 0.0347 30642TIP3 H148500 0.776 4.015 3.806 0.4840 0.0484 0.5019 30642TIP3 H248501 0.792 4.166 3.808 1.3493 -0.0103 -0.5192 30643TIP3 OH248502 4.292 2.730 9.385 -0.8061 0.0631 -0.5244 30643TIP3 H148503 4.277 2.657 9.325 -0.1251 -0.8749 0.4018 30643TIP3 H248504 4.366 2.778 9.348 -0.1673 -0.7099 -0.2878 30644TIP3 OH248505 0.852 3.883 12.273 0.0319 -0.2481 0.3888 30644TIP3 H148506 0.869 3.976 12.262 0.0838 -0.4624 -1.6665 30644TIP3 H248507 0.771 3.866 12.225 -0.6747 -1.0759 1.7709 30645TIP3 OH248508 9.873 6.477 7.986 -0.0386 0.3899 -0.5690 30645TIP3 H148509 9.876 6.543 8.055 -0.4438 1.9452 -1.9553 30645TIP3 H248510 9.780 6.474 7.961 0.1049 -0.1177 -1.0512 30646TIP3 OH248511 2.834 1.065 2.082 -0.1020 0.0004 0.0802 30646TIP3 H148512 2.893 1.121 2.133 1.0931 1.0200 -2.2353 30646TIP3 H248513 2.871 1.067 1.993 -2.3345 -1.2552 -0.9569 30647TIP3 OH248514 8.520 8.262 0.176 -0.2930 0.2723 0.2488 30647TIP3 H148515 8.489 8.175 0.202 -0.3985 0.2654 0.0983 30647TIP3 H248516 8.479 8.278 0.091 0.0083 0.3196 0.1109 30648TIP3 OH248517 9.275 3.909 3.480 0.4170 0.1008 -0.2937 30648TIP3 H148518 9.294 3.816 3.478 -0.8515 -0.1512 -1.4725 30648TIP3 H248519 9.356 3.951 3.449 0.9035 -0.6053 0.0108 30649TIP3 OH248520 1.061 3.519 0.948 -0.3855 0.6173 0.8900 30649TIP3 H148521 1.060 3.567 0.865 -1.6664 0.1123 0.5943 30649TIP3 H248522 0.990 3.456 0.940 0.0338 -0.0256 2.0428 30650TIP3 OH248523 9.092 7.292 1.961 0.1957 -0.6502 -0.0969 30650TIP3 H148524 9.168 7.344 1.934 0.9387 -1.2805 0.7276 30650TIP3 H248525 9.119 7.249 2.042 -0.3882 -2.3340 -0.7491 30651TIP3 OH248526 11.586 5.843 2.799 0.0201 -0.1756 -0.1274 30651TIP3 H148527 11.550 5.905 2.735 -0.6796 -1.1017 -0.6687 30651TIP3 H248528 11.680 5.845 2.783 0.0015 0.6651 -0.1981 30652TIP3 OH248529 3.028 9.195 13.143 -0.9308 -0.0823 -0.1966 30652TIP3 H148530 3.042 9.108 13.180 1.4549 0.1428 -0.4119 30652TIP3 H248531 3.064 9.255 13.208 0.3249 0.5121 -1.3854 30653TIP3 OH248532 4.667 11.564 2.512 0.0976 0.3283 -0.4374 30653TIP3 H148533 4.682 11.472 2.536 2.4086 0.8960 0.5506 30653TIP3 H248534 4.728 11.581 2.441 -1.6220 0.6595 -1.9034 30654TIP3 OH248535 5.120 6.559 0.084 -0.0939 0.5673 0.3845 30654TIP3 H148536 5.089 6.474 0.053 0.5485 1.1641 -2.0628 30654TIP3 H248537 5.040 6.610 0.096 -0.3502 0.7069 -1.6213 30655TIP3 OH248538 3.784 8.483 0.127 -0.3848 0.0723 0.5911 30655TIP3 H148539 3.696 8.512 0.148 -0.7029 -2.4561 3.4404 30655TIP3 H248540 3.840 8.558 0.151 -1.5909 0.9166 0.8539 30656TIP3 OH248541 7.886 4.706 3.500 0.4578 0.4324 0.8599 30656TIP3 H148542 7.924 4.694 3.587 2.1912 2.8091 0.5079 30656TIP3 H248543 7.942 4.654 3.442 1.2210 1.3433 0.7694 30657TIP3 OH248544 9.234 0.049 12.627 0.1161 0.4448 -0.0701 30657TIP3 H148545 9.202 0.099 12.552 -0.6656 -0.2228 -0.1992 30657TIP3 H248546 9.194 0.093 12.703 -1.8098 -0.8180 -0.2728 30658TIP3 OH248547 7.149 0.442 1.353 -0.2660 0.3424 -0.0077 30658TIP3 H148548 7.072 0.499 1.366 -0.6676 -0.1209 -0.3086 30658TIP3 H248549 7.146 0.420 1.260 0.0115 -0.0011 0.0631 30659TIP3 OH248550 10.351 6.041 8.969 -0.1726 0.0458 0.1719 30659TIP3 H148551 10.309 6.083 8.894 -0.0399 0.3272 0.2583 30659TIP3 H248552 10.428 5.998 8.932 -0.4541 -0.3540 0.0378 30660TIP3 OH248553 8.212 3.971 2.654 -0.0562 0.3381 0.5386 30660TIP3 H148554 8.180 4.029 2.584 -0.6160 1.1043 1.4081 30660TIP3 H248555 8.223 4.029 2.729 -0.6242 -0.6823 1.4344 30661TIP3 OH248556 7.892 4.104 12.999 -0.1701 0.5830 -0.4102 30661TIP3 H148557 7.935 4.164 12.938 1.0078 1.0053 0.8077 30661TIP3 H248558 7.800 4.131 12.996 -0.0738 0.8606 -1.6787 30662TIP3 OH248559 8.771 3.130 2.774 -0.3180 -0.6109 -0.2658 30662TIP3 H148560 8.805 3.041 2.762 -1.3560 -1.1036 0.3247 30662TIP3 H248561 8.840 3.175 2.823 0.1275 -1.1531 -0.3850 30663TIP3 OH248562 7.241 0.270 2.628 0.0565 0.8007 -0.2896 30663TIP3 H148563 7.278 0.229 2.707 0.6684 -1.1369 -1.5270 30663TIP3 H248564 7.224 0.361 2.655 2.8509 0.9833 1.2678 30664TIP3 OH248565 8.375 5.617 11.591 0.4739 -0.6441 0.1391 30664TIP3 H148566 8.396 5.691 11.535 -0.9225 -0.1110 0.2702 30664TIP3 H248567 8.460 5.581 11.616 1.1985 0.9237 0.0884 30665TIP3 OH248568 1.350 5.839 0.647 0.4270 0.1140 0.6715 30665TIP3 H148569 1.356 5.879 0.734 -0.1543 0.3305 0.6173 30665TIP3 H248570 1.329 5.912 0.589 0.6715 -0.0544 0.3690 30666TIP3 OH248571 8.477 4.699 1.425 0.5776 -0.3068 0.2163 30666TIP3 H148572 8.514 4.732 1.507 -1.6543 -1.9761 2.0181 30666TIP3 H248573 8.408 4.762 1.404 0.5097 -0.4012 0.1581 30667TIP3 OH248574 10.406 6.621 2.343 0.7780 -0.3650 0.7071 30667TIP3 H148575 10.373 6.609 2.432 -0.0772 1.3944 0.6717 30667TIP3 H248576 10.485 6.567 2.340 0.9301 -0.3391 2.5922 30668TIP3 OH248577 8.799 11.348 3.018 1.0491 0.1202 0.7525 30668TIP3 H148578 8.774 11.268 3.066 -0.1015 -0.8903 -1.3980 30668TIP3 H248579 8.737 11.352 2.945 1.7145 2.4752 0.2442 30669TIP3 OH248580 6.852 1.571 3.801 0.2531 0.0042 -0.4222 30669TIP3 H148581 6.837 1.565 3.895 0.5082 0.4146 -0.3553 30669TIP3 H248582 6.883 1.484 3.776 -1.0983 -0.5264 -0.3669 30670TIP3 OH248583 3.795 10.588 10.760 0.4022 0.2912 -0.7002 30670TIP3 H148584 3.759 10.673 10.786 0.0534 0.5118 -1.8486 30670TIP3 H248585 3.780 10.584 10.665 -1.6514 -2.0307 -0.3624 30671TIP3 OH248586 6.311 9.194 3.317 -0.1965 -0.7571 -0.2717 30671TIP3 H148587 6.371 9.124 3.341 0.5069 -0.2452 -0.5030 30671TIP3 H248588 6.355 9.275 3.345 -0.5661 -0.3447 -0.8517 30672TIP3 OH248589 5.245 3.896 12.674 0.1074 -0.1445 -0.4517 30672TIP3 H148590 5.299 3.968 12.640 -1.4097 0.8235 -0.9259 30672TIP3 H248591 5.164 3.939 12.702 -0.3170 -1.5181 0.4967 30673TIP3 OH248592 6.248 5.385 2.567 -0.1207 -0.1524 -0.5314 30673TIP3 H148593 6.186 5.416 2.634 0.5393 -1.8149 0.9405 30673TIP3 H248594 6.196 5.377 2.488 -0.8777 2.1528 -0.3559 30674TIP3 OH248595 11.497 3.754 2.328 0.1043 -0.3384 0.3771 30674TIP3 H148596 11.443 3.792 2.397 -0.9615 1.7258 -1.4223 30674TIP3 H248597 11.541 3.830 2.289 0.8482 -1.4487 -1.0323 30675TIP3 OH248598 10.167 5.440 0.893 -0.2210 0.5691 0.0978 30675TIP3 H148599 10.107 5.403 0.958 0.6466 -0.0784 0.5486 30675TIP3 H248600 10.220 5.502 0.943 -0.7101 1.3778 -0.3649 30676TIP3 OH248601 10.726 5.647 12.132 -0.3030 0.5570 -0.0422 30676TIP3 H148602 10.765 5.574 12.084 0.4400 2.2457 -2.1639 30676TIP3 H248603 10.763 5.640 12.220 -0.6147 -1.8385 -0.0283 30677TIP3 OH248604 2.112 5.336 12.671 -0.0470 0.1764 -0.6444 30677TIP3 H148605 2.164 5.255 12.672 2.0061 1.4160 0.2075 30677TIP3 H248606 2.030 5.312 12.713 0.9167 -1.2558 0.5313 30678TIP3 OH248607 5.065 0.231 3.258 0.0677 -0.3599 -0.0315 30678TIP3 H148608 5.095 0.176 3.331 -0.0057 -1.4411 -0.8051 30678TIP3 H248609 4.980 0.265 3.288 0.7117 0.4347 0.9941 30679TIP3 OH248610 6.910 7.677 12.489 -0.3588 -0.1903 0.3496 30679TIP3 H148611 6.894 7.770 12.508 -1.6863 -0.0776 -1.1579 30679TIP3 H248612 6.828 7.646 12.450 1.3978 -0.9066 -3.1526 30680TIP3 OH248613 1.973 8.641 3.244 -0.0963 -0.2283 0.0194 30680TIP3 H148614 1.906 8.666 3.308 -0.0026 0.1317 -0.0229 30680TIP3 H248615 2.025 8.720 3.232 -0.4848 -0.1050 -0.9703 30681TIP3 OH248616 4.408 7.836 13.097 -0.2394 -0.1432 0.4421 30681TIP3 H148617 4.320 7.862 13.125 -0.1466 1.4649 -0.5917 30681TIP3 H248618 4.453 7.919 13.081 0.5333 -0.9132 -1.8152 30682TIP3 OH248619 3.812 4.654 9.435 -0.3257 -1.0122 0.0015 30682TIP3 H148620 3.897 4.656 9.391 0.5755 -0.9242 1.6270 30682TIP3 H248621 3.763 4.726 9.397 1.5531 1.0519 1.2162 30683TIP3 OH248622 9.565 6.880 10.373 0.1432 -0.0997 -0.0647 30683TIP3 H148623 9.596 6.839 10.455 1.6356 1.7411 0.3770 30683TIP3 H248624 9.516 6.956 10.402 0.1828 0.2417 -0.8781 30684TIP3 OH248625 4.507 8.147 0.617 0.8500 0.8804 -0.7041 30684TIP3 H148626 4.540 8.174 0.703 1.7966 -0.7815 -0.5128 30684TIP3 H248627 4.584 8.117 0.569 0.0281 -0.4111 -1.2793 30685TIP3 OH248628 11.250 3.827 13.401 -0.0379 0.0498 0.2396 30685TIP3 H148629 11.243 3.766 13.474 -0.6726 -0.1220 0.0395 30685TIP3 H248630 11.162 3.866 13.394 0.6497 1.9115 1.1678 30686TIP3 OH248631 11.462 1.628 12.553 0.0712 0.4061 -0.6001 30686TIP3 H148632 11.462 1.716 12.516 -1.5711 0.7574 0.1435 30686TIP3 H248633 11.375 1.593 12.532 1.0780 -1.5008 -1.8920 30687TIP3 OH248634 1.912 8.088 5.073 0.8492 0.1319 -0.2257 30687TIP3 H148635 1.820 8.062 5.073 1.6307 -2.9390 -0.2509 30687TIP3 H248636 1.959 8.014 5.112 3.3221 1.6548 -0.0671 30688TIP3 OH248637 2.530 8.271 8.646 0.5983 -0.3109 -0.5699 30688TIP3 H148638 2.527 8.223 8.563 0.1914 1.2224 -1.4785 30688TIP3 H248639 2.466 8.342 8.635 -0.3723 -0.7964 1.5365 30689TIP3 OH248640 10.569 4.088 4.931 0.1546 -0.0912 -0.3771 30689TIP3 H148641 10.576 3.993 4.926 0.0052 -0.0527 -1.6245 30689TIP3 H248642 10.476 4.106 4.913 -0.3805 0.1727 2.2845 30690TIP3 OH248643 1.787 5.904 11.960 0.1600 0.0782 0.2506 30690TIP3 H148644 1.698 5.920 11.928 0.1678 0.7070 0.5311 30690TIP3 H248645 1.843 5.912 11.883 -0.0408 -0.4671 0.0459 30691TIP3 OH248646 4.900 8.804 13.294 0.8465 0.0465 0.1388 30691TIP3 H148647 4.870 8.713 13.290 2.6181 -0.5896 0.1502 30691TIP3 H248648 4.923 8.818 13.386 3.2176 -0.4653 -0.3160 30692TIP3 OH248649 6.935 2.178 4.649 0.1835 -1.0470 -0.4085 30692TIP3 H148650 6.919 2.234 4.574 0.1050 -0.8469 -0.2438 30692TIP3 H248651 6.868 2.204 4.713 0.0757 -1.4060 -0.3759 30693TIP3 OH248652 8.273 6.058 10.497 0.0423 -0.2694 0.3791 30693TIP3 H148653 8.367 6.048 10.480 -0.0590 0.2619 -0.6159 30693TIP3 H248654 8.266 6.141 10.545 0.0450 -0.0524 0.0093 30694TIP3 OH248655 9.288 6.146 4.410 0.0626 0.1947 0.1869 30694TIP3 H148656 9.232 6.142 4.332 -1.2353 1.2304 1.0276 30694TIP3 H248657 9.377 6.139 4.375 -0.4699 0.8303 -1.4242 30695TIP3 OH248658 9.021 7.146 4.740 0.0800 -0.1876 -0.2591 30695TIP3 H148659 8.946 7.204 4.753 1.1065 1.3874 -1.0898 30695TIP3 H248660 8.983 7.063 4.713 -1.4515 -0.0381 1.2609 30696TIP3 OH248661 4.531 5.628 1.070 -0.1851 0.7112 -0.0636 30696TIP3 H148662 4.623 5.610 1.087 -0.3082 0.9713 0.9483 30696TIP3 H248663 4.524 5.724 1.072 -0.4174 0.7021 -0.4348 30697TIP3 OH248664 6.949 2.017 1.690 0.0071 0.7573 -0.0936 30697TIP3 H148665 6.975 1.945 1.632 0.7121 2.1956 -1.6839 30697TIP3 H248666 6.982 1.992 1.776 0.0016 -0.9172 -0.5367 30698TIP3 OH248667 10.048 8.844 13.365 0.4314 0.4345 0.4080 30698TIP3 H148668 9.972 8.902 13.374 -0.1588 0.2961 -2.5959 30698TIP3 H248669 10.015 8.758 13.390 0.2161 0.7312 1.1726 30699TIP3 OH248670 5.825 10.810 2.147 0.0038 0.2878 0.1818 30699TIP3 H148671 5.883 10.799 2.072 -0.4024 1.6022 -0.3641 30699TIP3 H248672 5.869 10.767 2.219 1.2299 0.4885 -0.4273 30700TIP3 OH248673 1.791 4.087 0.967 -0.1158 -0.3112 -0.7497 30700TIP3 H148674 1.775 4.074 1.060 0.3467 -4.6127 -1.0816 30700TIP3 H248675 1.885 4.076 0.956 -0.2628 -0.7236 -1.7860 30701TIP3 OH248676 4.440 11.307 0.373 0.1810 -0.4823 0.1847 30701TIP3 H148677 4.472 11.323 0.284 1.0933 3.1984 0.9892 30701TIP3 H248678 4.519 11.305 0.426 -0.4480 1.3335 1.3024 30702TIP3 OH248679 1.233 9.471 11.191 0.6858 -0.4799 0.1171 30702TIP3 H148680 1.244 9.464 11.286 -0.0688 -0.2446 0.2316 30702TIP3 H248681 1.188 9.554 11.179 -0.5372 -1.1803 -0.3244 30703TIP3 OH248682 1.495 1.775 0.007 -0.1104 0.3294 -0.1900 30703TIP3 H148683 1.520 1.827 0.083 0.0213 -0.8610 0.6104 30703TIP3 H248684 1.399 1.783 0.002 -0.0972 0.5815 -0.0181 30704TIP3 OH248685 0.708 8.210 3.457 -0.0209 0.0776 0.0314 30704TIP3 H148686 0.751 8.138 3.411 2.3603 1.3423 0.1112 30704TIP3 H248687 0.665 8.261 3.388 -0.3501 -0.5338 -0.2174 30705TIP3 OH248688 1.832 1.424 13.567 0.4355 -0.3765 -0.1464 30705TIP3 H148689 1.785 1.345 13.539 0.0759 0.1665 -1.1072 30705TIP3 H248690 1.765 1.480 13.605 -0.0258 0.9513 -2.6831 30706TIP3 OH248691 7.008 1.197 11.456 -0.4831 -0.4413 0.0393 30706TIP3 H148692 7.045 1.254 11.524 -0.9913 1.1042 -0.9353 30706TIP3 H248693 6.925 1.167 11.493 -1.0599 0.9004 -0.1158 30707TIP3 OH248694 4.380 11.533 9.931 -0.2010 0.6494 0.0597 30707TIP3 H148695 4.447 11.465 9.928 -0.0848 0.5850 2.5094 30707TIP3 H248696 4.302 11.491 9.893 -0.0973 -0.8530 1.4204 30708TIP3 OH248697 10.505 4.891 13.067 -0.1724 0.6374 -0.2316 30708TIP3 H148698 10.427 4.858 13.113 0.4341 -1.1567 -0.4456 30708TIP3 H248699 10.565 4.916 13.138 -0.9139 2.0398 -0.0648 30709TIP3 OH248700 3.532 11.246 0.085 0.1771 -0.4864 0.1710 30709TIP3 H148701 3.474 11.313 0.122 0.2458 0.2944 -1.0841 30709TIP3 H248702 3.519 11.169 0.142 -0.8016 0.2075 0.9236 30710TIP3 OH248703 2.703 6.690 0.908 -0.3708 0.3945 -0.0965 30710TIP3 H148704 2.793 6.688 0.874 -0.1404 -1.2087 0.5184 30710TIP3 H248705 2.712 6.724 0.997 -0.1777 -0.9196 0.4099 30711TIP3 OH248706 7.003 8.134 12.069 -0.1921 -0.4208 -0.8527 30711TIP3 H148707 7.085 8.181 12.055 -0.0181 -0.2674 0.5532 30711TIP3 H248708 6.944 8.168 12.001 0.2446 1.0594 -0.5310 30712TIP3 OH248709 6.589 4.854 3.427 0.4191 0.4983 -0.3444 30712TIP3 H148710 6.632 4.871 3.511 0.2957 -0.3566 -0.0969 30712TIP3 H248711 6.654 4.875 3.361 1.1877 -0.6643 0.0204 30713TIP3 OH248712 0.195 4.407 0.880 -0.9734 0.0710 0.9820 30713TIP3 H148713 0.251 4.421 0.957 -2.0944 -1.2536 2.0884 30713TIP3 H248714 0.251 4.431 0.806 0.2382 1.1227 2.1775 30714TIP3 OH248715 7.644 10.994 4.645 0.4138 0.2030 0.0729 30714TIP3 H148716 7.591 10.920 4.675 0.0817 0.1841 -0.5393 30714TIP3 H248717 7.635 10.993 4.550 1.8888 -0.0780 -0.0979 30715TIP3 OH248718 6.079 6.014 0.550 -0.4536 0.1150 -0.4124 30715TIP3 H148719 6.029 6.081 0.598 -2.1841 -1.5852 0.2860 30715TIP3 H248720 6.013 5.948 0.526 1.3228 -1.8254 -0.2122 30716TIP3 OH248721 10.782 8.257 11.677 -0.2472 0.2319 0.4428 30716TIP3 H148722 10.834 8.238 11.756 0.4843 -1.7997 -0.4497 30716TIP3 H248723 10.691 8.241 11.704 0.0844 -1.4964 0.6443 30717TIP3 OH248724 5.987 8.979 4.376 0.0732 -0.0073 -0.0219 30717TIP3 H148725 6.010 9.070 4.395 3.7584 -0.0989 -2.9316 30717TIP3 H248726 6.059 8.928 4.414 0.6512 -1.1860 -2.5111 30718TIP3 OH248727 0.370 2.923 13.113 -0.2526 0.8371 0.4054 30718TIP3 H148728 0.303 2.942 13.048 -1.1433 -3.6531 -0.2969 30718TIP3 H248729 0.438 2.875 13.065 1.1160 1.0012 2.0580 30719TIP3 OH248730 8.394 8.417 2.773 0.1452 0.0276 -0.0171 30719TIP3 H148731 8.345 8.338 2.749 -0.1855 0.4727 -0.8646 30719TIP3 H248732 8.372 8.480 2.704 1.7096 0.3246 -0.2696 30720TIP3 OH248733 8.827 8.550 11.863 0.5382 -0.6865 -0.2818 30720TIP3 H148734 8.789 8.512 11.784 0.3315 1.4712 -1.2850 30720TIP3 H248735 8.901 8.492 11.884 0.3167 -1.5610 -1.7768 30721TIP3 OH248736 9.074 5.091 3.085 -0.1125 -0.0566 -0.1326 30721TIP3 H148737 9.019 5.037 3.141 -1.3295 2.9806 1.9039 30721TIP3 H248738 9.153 5.107 3.137 -0.4595 1.3175 0.0141 30722TIP3 OH248739 5.639 7.387 2.845 -0.0679 0.4209 -0.1143 30722TIP3 H148740 5.699 7.313 2.843 -0.0098 0.4814 -1.0797 30722TIP3 H248741 5.696 7.464 2.844 -0.1454 0.4771 -0.2476 30723TIP3 OH248742 3.889 10.320 0.149 0.4346 0.2441 -0.2650 30723TIP3 H148743 3.875 10.349 0.240 0.4692 -1.2435 0.2332 30723TIP3 H248744 3.812 10.352 0.102 -0.2476 -0.1251 0.5760 30724TIP3 OH248745 7.240 5.323 3.807 -0.0310 0.2363 0.1149 30724TIP3 H148746 7.159 5.320 3.859 0.2786 1.1797 0.6921 30724TIP3 H248747 7.216 5.286 3.722 -0.9524 0.0745 0.4358 30725TIP3 OH248748 5.965 1.124 1.163 -0.3598 0.4337 -0.2260 30725TIP3 H148749 5.909 1.179 1.107 0.4579 0.8552 -0.6421 30725TIP3 H248750 5.954 1.036 1.126 -0.4058 0.5867 -0.5901 30726TIP3 OH248751 9.859 5.894 10.481 1.1952 0.7323 -0.4189 30726TIP3 H148752 9.910 5.850 10.413 1.2830 0.9612 -0.4991 30726TIP3 H248753 9.844 5.982 10.448 -0.8148 0.1322 -1.1916 30727TIP3 OH248754 0.423 5.806 9.944 -0.0910 0.6677 0.6691 30727TIP3 H148755 0.404 5.790 9.852 -0.8411 -0.3114 0.9750 30727TIP3 H248756 0.443 5.899 9.949 2.3492 0.3178 -0.8650 30728TIP3 OH248757 5.230 4.442 9.625 -0.0766 -0.2037 -0.5220 30728TIP3 H148758 5.157 4.398 9.670 0.3111 0.8495 1.2292 30728TIP3 H248759 5.297 4.374 9.617 -0.9509 -0.9916 -1.5013 30729TIP3 OH248760 11.193 0.943 3.942 0.5521 -0.1426 0.3213 30729TIP3 H148761 11.235 0.893 4.011 2.4677 -2.1449 -2.1350 30729TIP3 H248762 11.264 0.968 3.883 -0.5521 4.0629 0.4470 30730TIP3 OH248763 0.513 6.172 1.039 -0.0405 -0.9424 0.0590 30730TIP3 H148764 0.458 6.146 1.112 0.6976 -0.0948 0.9400 30730TIP3 H248765 0.603 6.160 1.070 0.3413 1.7622 0.2546 30731TIP3 OH248766 0.442 7.470 9.727 -0.2467 0.3378 0.1264 30731TIP3 H148767 0.390 7.406 9.678 0.9038 -0.2462 -0.3729 30731TIP3 H248768 0.469 7.422 9.806 2.2261 -0.4981 -1.1501 30732TIP3 OH248769 8.116 4.906 12.347 -0.6167 0.0328 0.1679 30732TIP3 H148770 8.144 4.988 12.305 1.4602 -1.4002 -1.4604 30732TIP3 H248771 8.119 4.924 12.440 -0.7525 1.9530 -0.1522 30733TIP3 OH248772 2.684 5.363 2.555 0.5794 -0.4381 -0.1344 30733TIP3 H148773 2.613 5.387 2.614 0.2134 -1.6781 -0.0383 30733TIP3 H248774 2.676 5.268 2.544 1.3208 -0.3974 -1.2998 30734TIP3 OH248775 7.603 6.994 3.698 -0.4851 -0.3544 -0.1716 30734TIP3 H148776 7.577 6.947 3.619 1.0466 -1.3923 -0.1083 30734TIP3 H248777 7.536 7.062 3.709 -0.0394 0.6755 -3.0670 30735TIP3 OH248778 5.684 4.555 12.855 0.2408 -0.5273 0.3922 30735TIP3 H148779 5.629 4.487 12.816 0.4708 0.1845 -1.2626 30735TIP3 H248780 5.685 4.534 12.949 -0.0853 -2.5024 0.0022 30736TIP3 OH248781 10.144 10.210 3.856 0.4385 -0.4677 -0.0126 30736TIP3 H148782 10.148 10.259 3.939 0.4325 0.2416 -0.4191 30736TIP3 H248783 10.051 10.194 3.842 0.3151 0.6109 -0.5504 30737TIP3 OH248784 9.753 3.637 0.616 -0.1164 0.5375 0.6859 30737TIP3 H148785 9.779 3.545 0.626 1.1178 0.7927 0.0063 30737TIP3 H248786 9.752 3.671 0.705 -2.4145 -0.5640 1.1729 30738TIP3 OH248787 5.878 2.814 2.950 -0.1806 -0.3318 -0.0457 30738TIP3 H148788 5.898 2.899 2.988 2.1698 -1.2335 0.9257 30738TIP3 H248789 5.933 2.810 2.872 -0.0229 -1.0848 0.0993 30739TIP3 OH248790 11.303 9.680 4.406 0.1965 0.2220 -0.1315 30739TIP3 H148791 11.233 9.737 4.436 -0.1813 1.8698 -3.6587 30739TIP3 H248792 11.259 9.608 4.362 0.7249 -0.6159 0.6786 30740TIP3 OH248793 5.067 7.398 1.214 -0.1670 -0.1112 -0.7541 30740TIP3 H148794 5.121 7.359 1.145 -0.4430 0.4561 -1.2931 30740TIP3 H248795 5.016 7.324 1.248 1.4510 -0.8226 0.2756 30741TIP3 OH248796 10.438 5.328 1.524 0.0337 -0.4703 -0.2217 30741TIP3 H148797 10.362 5.386 1.536 -0.7039 -1.2251 -1.1122 30741TIP3 H248798 10.501 5.381 1.475 0.3379 0.3459 0.9873 30742TIP3 OH248799 11.553 8.466 11.399 -0.0956 0.3698 0.6692 30742TIP3 H148800 11.499 8.418 11.336 -0.1449 -1.0659 1.7574 30742TIP3 H248801 11.642 8.437 11.381 0.3744 2.5028 -0.9143 30743TIP3 OH248802 6.919 4.624 0.198 0.3542 0.3164 0.3615 30743TIP3 H148803 6.983 4.696 0.201 0.0376 0.5578 1.5339 30743TIP3 H248804 6.965 4.550 0.236 0.6289 -0.0946 -0.7161 30744TIP3 OH248805 9.561 4.486 12.558 0.0106 0.1679 -0.4665 30744TIP3 H148806 9.477 4.520 12.526 -0.4173 0.1167 0.5613 30744TIP3 H248807 9.538 4.433 12.634 1.0473 0.9834 0.4576 30745TIP3 OH248808 0.641 4.259 1.712 -0.1781 0.1599 -0.0617 30745TIP3 H148809 0.679 4.182 1.668 2.1926 0.5763 1.1209 30745TIP3 H248810 0.658 4.244 1.805 -0.6175 1.6373 0.2714 30746TIP3 OH248811 5.654 0.419 1.762 -1.0628 0.3566 -0.1020 30746TIP3 H148812 5.738 0.381 1.787 -0.5138 1.7820 0.3105 30746TIP3 H248813 5.591 0.383 1.824 -0.0631 2.2654 2.1834 30747TIP3 OH248814 6.824 4.595 4.521 -0.5506 -0.7518 0.0943 30747TIP3 H148815 6.788 4.652 4.453 -1.3003 0.1088 1.1941 30747TIP3 H248816 6.767 4.607 4.596 -0.9993 -3.2930 0.2553 30748TIP3 OH248817 9.661 6.711 9.860 0.1224 0.3254 -0.4811 30748TIP3 H148818 9.679 6.694 9.952 -0.1314 0.9957 -0.2970 30748TIP3 H248819 9.589 6.652 9.837 0.5004 -0.1767 -0.3825 30749TIP3 OH248820 8.544 9.785 11.887 1.1076 -0.4577 0.4314 30749TIP3 H148821 8.523 9.786 11.793 -0.4225 0.4497 0.7674 30749TIP3 H248822 8.623 9.840 11.894 0.6172 0.3445 -0.1958 30750TIP3 OH248823 1.265 0.473 0.403 -0.2295 0.0309 -0.1969 30750TIP3 H148824 1.339 0.444 0.350 -0.3497 -2.0891 0.6917 30750TIP3 H248825 1.215 0.530 0.345 1.4543 0.5784 -1.1859 30751TIP3 OH248826 9.389 8.705 3.720 -0.2131 1.0762 0.2034 30751TIP3 H148827 9.403 8.717 3.626 0.3661 -0.7552 0.0139 30751TIP3 H248828 9.459 8.756 3.761 0.2686 0.9162 -0.4072 30752TIP3 OH248829 1.861 5.961 4.602 0.2314 0.3733 -0.5548 30752TIP3 H148830 1.811 5.897 4.651 0.1199 0.9385 0.0774 30752TIP3 H248831 1.922 5.908 4.549 0.2452 -0.2441 0.0630 30753TIP3 OH248832 1.820 7.074 10.018 -0.3978 0.0944 0.4806 30753TIP3 H148833 1.747 7.136 10.024 -0.4358 0.3426 -1.8991 30753TIP3 H248834 1.881 7.104 10.086 -0.6666 2.4509 -0.2121 30754TIP3 OH248835 1.635 10.126 2.264 0.1759 -0.4250 -0.1454 30754TIP3 H148836 1.556 10.112 2.213 0.7325 -1.2527 -0.8098 30754TIP3 H248837 1.615 10.089 2.350 0.2984 -1.9460 -0.7318 30755TIP3 OH248838 8.251 10.722 0.634 -0.3487 -0.0752 0.6376 30755TIP3 H148839 8.184 10.692 0.695 0.3564 1.0172 2.0190 30755TIP3 H248840 8.326 10.666 0.651 0.1890 0.8727 1.5617 30756TIP3 OH248841 7.440 1.046 11.517 -0.7372 0.3810 -0.2243 30756TIP3 H148842 7.389 1.012 11.589 -1.0166 4.3755 1.7370 30756TIP3 H248843 7.531 1.037 11.545 -0.7712 0.4783 -0.0827 30757TIP3 OH248844 9.340 4.274 1.452 -0.3785 -0.6155 0.3231 30757TIP3 H148845 9.349 4.198 1.394 0.6021 0.4563 -0.9881 30757TIP3 H248846 9.406 4.259 1.520 -2.3247 -2.4680 1.9492 30758TIP3 OH248847 11.352 7.797 0.020 -0.1495 1.1346 0.0156 30758TIP3 H148848 11.344 7.891 0.038 -0.3771 0.7520 2.2761 30758TIP3 H248849 11.389 7.760 0.101 -0.4908 -0.7740 -0.6397 30759TIP3 OH248850 0.357 10.514 11.742 -0.4930 0.6582 -0.0702 30759TIP3 H148851 0.407 10.473 11.812 -0.0993 0.4447 -0.4692 30759TIP3 H248852 0.348 10.606 11.769 -1.0120 0.4112 0.6220 30760TIP3 OH248853 11.007 5.007 4.081 -0.2255 -0.0613 -0.3847 30760TIP3 H148854 11.042 5.001 3.992 -1.2179 -0.3413 -0.7689 30760TIP3 H248855 10.915 4.983 4.072 -0.2496 -0.4735 0.7825 30761TIP3 OH248856 9.234 3.713 8.831 0.1032 -0.2602 0.0012 30761TIP3 H148857 9.287 3.634 8.818 0.1607 -0.2728 0.3158 30761TIP3 H248858 9.244 3.734 8.924 -0.0016 0.0537 -0.0570 30762TIP3 OH248859 11.101 3.259 13.294 -0.3245 -0.0987 0.4279 30762TIP3 H148860 11.140 3.289 13.376 0.4861 0.3801 -0.1194 30762TIP3 H248861 11.036 3.194 13.321 0.0569 -0.0807 1.4368 30763TIP3 OH248862 0.978 8.212 2.379 0.0039 -0.5323 0.0203 30763TIP3 H148863 0.967 8.293 2.330 -1.4425 -1.5675 -1.4819 30763TIP3 H248864 1.073 8.203 2.391 0.1733 1.4496 0.4333 30764TIP3 OH248865 0.063 7.712 3.489 0.3940 -0.7676 -0.1042 30764TIP3 H148866 0.065 7.618 3.508 -0.3455 -0.8164 -0.2488 30764TIP3 H248867 0.073 7.717 3.394 0.0692 -0.7197 -0.1367 30765TIP3 OH248868 2.369 9.519 11.244 -0.5945 -0.2957 0.0922 30765TIP3 H148869 2.350 9.611 11.264 2.8001 0.4635 0.4492 30765TIP3 H248870 2.376 9.477 11.329 1.2633 -0.0365 0.0952 30766TIP3 OH248871 8.580 9.372 2.283 0.4235 0.2006 -0.0509 30766TIP3 H148872 8.632 9.298 2.251 2.9602 1.2319 1.3990 30766TIP3 H248873 8.519 9.333 2.346 0.1150 -0.9216 -1.0012 30767TIP3 OH248874 0.567 11.536 9.097 0.2307 0.6126 -0.5832 30767TIP3 H148875 0.650 11.490 9.109 0.0663 0.4099 -0.2121 30767TIP3 H248876 0.578 11.619 9.144 -0.0181 0.2914 0.0564 30768TIP3 OH248877 8.306 8.051 3.341 -1.0307 0.4478 -0.3209 30768TIP3 H148878 8.344 7.968 3.370 1.1556 1.6825 0.5280 30768TIP3 H248879 8.354 8.074 3.262 -1.2791 1.1684 -0.2702 30769TIP3 OH248880 8.361 7.626 5.114 -0.3274 0.0295 0.5362 30769TIP3 H148881 8.272 7.595 5.096 -0.4724 -0.7202 2.3086 30769TIP3 H248882 8.359 7.720 5.097 -0.6784 -0.3903 -2.1407 30770TIP3 OH248883 11.599 6.587 11.937 0.1703 0.2365 -0.5312 30770TIP3 H148884 11.633 6.545 11.859 0.4785 0.0862 -0.3169 30770TIP3 H248885 11.649 6.668 11.945 1.6232 -0.7257 0.6690 30771TIP3 OH248886 11.228 8.465 10.324 0.4096 -0.2231 0.5487 30771TIP3 H148887 11.221 8.484 10.231 -2.1811 -0.5462 0.6190 30771TIP3 H248888 11.202 8.547 10.367 -0.3599 -0.6660 0.9458 30772TIP3 OH248889 11.281 1.698 2.491 0.5992 -0.0082 0.2914 30772TIP3 H148890 11.325 1.621 2.526 -1.4250 -1.0345 0.7630 30772TIP3 H248891 11.190 1.671 2.481 -0.4355 2.6397 1.4938 30773TIP3 OH248892 1.355 7.076 13.299 -0.2897 -0.1193 0.0684 30773TIP3 H148893 1.404 7.037 13.228 2.6063 0.9701 1.3287 30773TIP3 H248894 1.312 7.152 13.260 -2.2417 -1.8451 -1.3512 30774TIP3 OH248895 2.261 9.577 11.966 0.0981 0.1455 -0.3375 30774TIP3 H148896 2.282 9.575 12.060 0.8863 1.1743 -0.4772 30774TIP3 H248897 2.166 9.589 11.963 0.1168 0.5422 0.3439 30775TIP3 OH248898 3.504 9.623 10.631 -0.3044 -0.5173 0.6767 30775TIP3 H148899 3.474 9.714 10.641 -0.4703 -0.7947 3.4372 30775TIP3 H248900 3.476 9.599 10.542 -1.5705 1.6387 0.4006 30776TIP3 OH248901 4.172 1.428 3.826 -0.0310 0.2871 0.2643 30776TIP3 H148902 4.198 1.362 3.890 -1.5562 -0.7805 -0.1451 30776TIP3 H248903 4.179 1.511 3.873 -0.1274 -0.3636 1.4852 30777TIP3 OH248904 6.961 7.698 12.750 0.1292 0.4532 -0.1930 30777TIP3 H148905 6.935 7.624 12.805 1.7197 0.4796 0.6619 30777TIP3 H248906 6.957 7.664 12.661 0.9198 -0.7219 0.1924 30778TIP3 OH248907 7.086 3.388 1.820 0.0906 -0.5209 0.5452 30778TIP3 H148908 7.042 3.359 1.901 2.8765 -1.2767 1.9157 30778TIP3 H248909 7.018 3.381 1.753 -2.2923 -0.1417 2.7155 30779TIP3 OH248910 7.100 1.977 2.806 -0.0174 0.2291 -0.6852 30779TIP3 H148911 7.087 1.934 2.721 -0.1706 -1.1447 0.0054 30779TIP3 H248912 7.094 1.906 2.870 -2.2331 1.5476 0.6864 30780TIP3 OH248913 6.761 10.555 4.574 0.1992 0.2126 -0.1721 30780TIP3 H148914 6.839 10.594 4.614 0.2911 1.3287 -1.3673 30780TIP3 H248915 6.699 10.546 4.645 1.1602 -0.0061 0.6619 30781TIP3 OH248916 8.435 8.330 13.412 0.1780 -0.1808 0.2352 30781TIP3 H148917 8.348 8.297 13.388 0.7969 0.1040 -2.8840 30781TIP3 H248918 8.420 8.419 13.441 -0.6778 -0.5248 0.8867 30782TIP3 OH248919 10.702 11.489 12.914 0.2731 -0.5300 0.0978 30782TIP3 H148920 10.744 11.458 12.834 0.4991 1.1100 -0.4587 30782TIP3 H248921 10.766 11.471 12.983 1.4028 0.7510 -0.5540 30783TIP3 OH248922 6.035 7.845 0.147 -0.1838 -0.1243 -0.2607 30783TIP3 H148923 6.130 7.859 0.152 0.4844 -3.7377 -0.0879 30783TIP3 H248924 6.001 7.881 0.229 1.6591 -2.1442 1.5180 30784TIP3 OH248925 11.357 10.995 13.189 0.1776 -0.3006 0.4375 30784TIP3 H148926 11.381 10.903 13.204 -2.1015 -0.5748 3.4298 30784TIP3 H248927 11.382 11.039 13.270 -5.1555 0.1112 2.2447 30785TIP3 OH248928 10.022 3.188 11.709 -0.0442 -0.5308 0.4712 30785TIP3 H148929 10.079 3.192 11.632 0.1126 -1.6016 0.5201 30785TIP3 H248930 9.969 3.267 11.703 -0.3008 -0.7738 -0.9561 30786TIP3 OH248931 8.991 2.313 5.061 -0.2145 -0.2769 -0.4157 30786TIP3 H148932 8.931 2.378 5.095 -0.6782 -2.1627 2.7360 30786TIP3 H248933 8.937 2.255 5.007 -0.6239 -0.2885 0.0062 30787TIP3 OH248934 3.739 9.787 1.670 0.0085 -0.2538 0.4028 30787TIP3 H148935 3.834 9.775 1.668 0.1860 0.9190 0.9641 30787TIP3 H248936 3.712 9.752 1.755 0.0587 0.1532 0.5894 30788TIP3 OH248937 9.243 6.828 4.484 0.5501 -0.0884 -0.0753 30788TIP3 H148938 9.239 6.849 4.390 1.5625 -0.0655 -0.1265 30788TIP3 H248939 9.213 6.737 4.489 -0.2598 0.1569 -0.3152 30789TIP3 OH248940 0.151 3.972 5.151 -0.1092 0.0451 -0.5130 30789TIP3 H148941 0.160 3.919 5.073 0.2273 1.4552 -1.4644 30789TIP3 H248942 0.241 3.993 5.177 -0.2415 0.2908 -0.2451 30790TIP3 OH248943 1.309 0.895 11.811 -0.3366 0.0500 -0.2837 30790TIP3 H148944 1.361 0.816 11.827 -0.8012 -0.2929 -0.4465 30790TIP3 H248945 1.288 0.927 11.899 -0.4413 -0.2065 -0.2131 30791TIP3 OH248946 2.287 1.049 10.600 0.9421 0.0019 0.0072 30791TIP3 H148947 2.355 1.068 10.665 0.9485 0.1355 -0.0398 30791TIP3 H248948 2.229 1.125 10.603 -0.3237 -0.9715 1.4778 30792TIP3 OH248949 0.278 9.756 0.496 -0.1648 -0.0192 0.4872 30792TIP3 H148950 0.190 9.724 0.516 -1.4469 2.0644 -1.3836 30792TIP3 H248951 0.310 9.791 0.580 -2.4190 1.9629 0.6377 30793TIP3 OH248952 3.684 5.946 11.818 -0.2402 -0.7122 0.2480 30793TIP3 H148953 3.759 5.895 11.789 0.3369 1.2359 -1.9566 30793TIP3 H248954 3.711 5.981 11.903 1.4968 0.1199 -0.5926 30794TIP3 OH248955 4.529 9.621 9.892 0.1949 -0.0815 -0.0282 30794TIP3 H148956 4.490 9.622 9.979 -2.4831 -0.0952 -1.1236 30794TIP3 H248957 4.514 9.709 9.857 2.6442 0.4301 0.0203 30795TIP3 OH248958 9.541 9.437 2.389 -0.1493 0.4453 -0.5519 30795TIP3 H148959 9.446 9.439 2.403 -0.0326 -1.9203 1.2827 30795TIP3 H248960 9.561 9.345 2.372 2.0373 0.4360 1.4798 30796TIP3 OH248961 4.677 3.851 0.091 -0.5420 0.0990 -0.1200 30796TIP3 H148962 4.607 3.822 0.150 0.0011 -0.0688 0.4556 30796TIP3 H248963 4.721 3.921 0.140 1.7951 -2.0127 1.0047 30797TIP3 OH248964 1.299 5.148 9.767 -0.5887 0.2809 0.4253 30797TIP3 H148965 1.250 5.072 9.737 1.4203 -1.0843 0.4326 30797TIP3 H248966 1.302 5.139 9.863 -2.2613 1.6434 0.6562 30798TIP3 OH248967 2.563 4.954 4.978 -0.3406 -0.2079 -0.0931 30798TIP3 H148968 2.608 5.039 4.975 0.0183 -0.4188 -1.3644 30798TIP3 H248969 2.630 4.893 5.008 -0.2999 -0.2181 -0.2047 30799TIP3 OH248970 0.072 8.939 3.111 0.7625 -0.2364 -0.2960 30799TIP3 H148971 0.059 8.954 3.204 0.7601 0.3655 -0.3882 30799TIP3 H248972 0.017 8.863 3.090 -1.1807 1.1056 -0.3156 30800TIP3 OH248973 9.117 6.132 0.104 -0.4863 -0.0972 -0.3999 30800TIP3 H148974 9.153 6.053 0.066 -0.6215 -0.0548 -0.6191 30800TIP3 H248975 9.089 6.185 0.029 -0.7586 -0.0141 -0.2439 30801TIP3 OH248976 8.164 4.070 3.511 0.0009 0.2082 0.1267 30801TIP3 H148977 8.104 4.108 3.576 -0.0171 0.1799 0.1266 30801TIP3 H248978 8.110 4.007 3.463 0.5023 -1.1768 1.3385 30802TIP3 OH248979 0.262 11.310 10.060 0.2055 -0.0963 -1.0541 30802TIP3 H148980 0.309 11.243 10.110 0.3920 -0.7192 -2.0380 30802TIP3 H248981 0.277 11.286 9.968 -1.1568 0.3086 -1.3957 30803TIP3 OH248982 9.773 5.018 2.907 -0.0521 -0.5603 -0.4774 30803TIP3 H148983 9.868 5.006 2.912 -0.1953 -1.5578 0.1520 30803TIP3 H248984 9.758 5.104 2.947 0.6338 -0.1149 -1.1562 30804TIP3 OH248985 6.036 6.240 2.992 -0.6142 0.5249 -0.4532 30804TIP3 H148986 6.041 6.203 2.904 0.9744 -0.3253 -0.0363 30804TIP3 H248987 6.126 6.265 3.013 -1.1772 1.9349 0.4359 30805TIP3 OH248988 0.974 5.852 1.740 -0.6669 -0.2613 -0.2326 30805TIP3 H148989 1.062 5.885 1.761 -1.7971 1.8079 1.6364 30805TIP3 H248990 0.926 5.856 1.822 -2.0403 -3.1995 -0.7719 30806TIP3 OH248991 4.672 4.607 2.955 0.2734 -0.2074 0.0223 30806TIP3 H148992 4.627 4.649 2.881 1.0925 -0.8386 -0.8506 30806TIP3 H248993 4.758 4.585 2.921 0.0409 -2.1616 0.5846 30807TIP3 OH248994 2.443 2.549 8.401 -0.4912 -0.1826 -0.0439 30807TIP3 H148995 2.437 2.520 8.492 0.6181 0.7399 0.3449 30807TIP3 H248996 2.532 2.526 8.374 -0.4491 0.5384 -0.5484 30808TIP3 OH248997 6.897 7.973 13.458 0.1218 0.3343 0.3611 30808TIP3 H148998 6.934 8.019 13.533 0.0290 -0.9531 1.2259 30808TIP3 H248999 6.909 7.880 13.479 0.1368 -0.0488 -1.2431 30809TIP3 OH249000 10.492 6.239 12.644 0.0481 0.1312 -0.6948 30809TIP3 H149001 10.534 6.248 12.559 1.3318 1.8986 0.0552 30809TIP3 H249002 10.418 6.300 12.641 0.1199 0.2277 -0.5411 30810TIP3 OH249003 10.929 3.398 12.861 0.2462 -0.3539 0.0841 30810TIP3 H149004 11.020 3.428 12.866 -0.3534 1.5951 0.2103 30810TIP3 H249005 10.910 3.398 12.767 0.0510 0.4250 0.1084 30811TIP3 OH249006 0.978 2.595 3.106 -0.2414 -0.0551 -0.2666 30811TIP3 H149007 0.980 2.685 3.138 -1.7523 0.0631 -0.4461 30811TIP3 H249008 1.064 2.582 3.066 -0.7232 2.0253 -2.1516 30812TIP3 OH249009 10.265 4.655 11.038 -0.1246 0.0545 0.4378 30812TIP3 H149010 10.186 4.707 11.056 0.1724 0.6769 0.0030 30812TIP3 H249011 10.244 4.567 11.069 -1.5635 -0.1788 -1.0505 30813TIP3 OH249012 4.669 3.128 9.081 0.1687 -0.2300 -0.0180 30813TIP3 H149013 4.752 3.094 9.048 -0.1859 -0.2308 -0.9670 30813TIP3 H249014 4.609 3.053 9.075 0.7047 -1.0830 3.2976 30814TIP3 OH249015 0.054 3.568 10.542 0.6557 0.3501 -0.1734 30814TIP3 H149016 0.036 3.556 10.635 1.8536 -1.2647 -0.0990 30814TIP3 H249017 -0.032 3.563 10.500 0.2923 -1.0139 0.6753 30815TIP3 OH249018 3.822 11.131 0.299 0.0834 0.3171 -0.1425 30815TIP3 H149019 3.751 11.075 0.269 -0.6913 0.7999 0.7050 30815TIP3 H249020 3.875 11.147 0.222 0.2169 -1.4123 -0.4411 30816TIP3 OH249021 8.167 2.987 1.137 0.2936 0.4752 -0.4575 30816TIP3 H149022 8.230 2.964 1.205 4.6942 0.3253 -4.1112 30816TIP3 H249023 8.168 2.913 1.076 -1.3416 1.6730 -2.0790 30817TIP3 OH249024 10.848 0.180 10.054 -0.1357 0.8620 0.2849 30817TIP3 H149025 10.808 0.109 10.104 1.0440 -0.5141 -0.6492 30817TIP3 H249026 10.888 0.236 10.121 0.5395 -0.3933 0.9668 30818TIP3 OH249027 10.652 9.658 10.941 0.1144 0.6321 0.2436 30818TIP3 H149028 10.587 9.592 10.917 -2.2558 2.8089 0.2878 30818TIP3 H249029 10.634 9.678 11.033 -0.3192 2.4491 -0.1994 30819TIP3 OH249030 10.154 5.525 13.150 0.1625 -0.1199 -0.3772 30819TIP3 H149031 10.246 5.542 13.129 0.0709 -0.7457 -1.3525 30819TIP3 H249032 10.150 5.429 13.161 -0.0551 0.0394 1.3258 30820TIP3 OH249033 2.312 10.280 3.892 0.1251 -0.4043 -0.4974 30820TIP3 H149034 2.238 10.227 3.921 -0.0057 -0.1891 -0.4365 30820TIP3 H249035 2.318 10.264 3.798 1.1495 -1.8532 -0.2080 30821TIP3 OH249036 8.381 0.356 1.231 -0.2008 0.7061 -0.1415 30821TIP3 H149037 8.405 0.369 1.323 -0.1650 1.5327 -0.2603 30821TIP3 H249038 8.389 0.261 1.218 -1.7798 0.3536 1.1389 30822TIP3 OH249039 0.928 8.962 11.838 -0.5250 -0.1714 0.1279 30822TIP3 H149040 0.878 8.882 11.825 -1.0976 0.0833 0.6853 30822TIP3 H249041 0.970 8.951 11.924 -0.9397 0.2897 0.3961 30823TIP3 OH249042 8.383 1.407 3.188 -0.0079 0.7138 0.5001 30823TIP3 H149043 8.477 1.393 3.201 -0.0828 -0.3268 -0.0250 30823TIP3 H249044 8.377 1.489 3.139 0.8599 -1.0201 -2.7711 30824TIP3 OH249045 4.474 9.339 2.063 0.3286 -0.1638 -0.3658 30824TIP3 H149046 4.474 9.307 1.973 0.2384 -1.1360 -0.0287 30824TIP3 H249047 4.542 9.288 2.107 0.9653 0.9059 -0.0785 30825TIP3 OH249048 7.252 0.247 10.716 -0.1509 -0.3097 0.1077 30825TIP3 H149049 7.181 0.231 10.654 -0.4469 0.3363 0.2682 30825TIP3 H249050 7.278 0.160 10.746 -1.6916 -0.5189 0.9512 30826TIP3 OH249051 9.677 3.340 1.294 0.3994 -0.1931 -0.2088 30826TIP3 H149052 9.763 3.313 1.326 -0.3135 -0.5110 1.5820 30826TIP3 H249053 9.648 3.406 1.357 -1.5310 -1.6157 0.4947 30827TIP3 OH249054 4.315 4.861 11.250 -0.1405 0.0864 0.2696 30827TIP3 H149055 4.388 4.913 11.218 -0.8408 0.5976 -0.5336 30827TIP3 H249056 4.282 4.910 11.326 1.5102 -1.1211 1.8622 30828TIP3 OH249057 8.982 6.052 2.158 0.0657 -0.4094 -0.0886 30828TIP3 H149058 8.949 6.139 2.178 -0.7658 -0.3186 -1.7512 30828TIP3 H249059 9.032 6.027 2.236 1.6654 2.1699 -0.2042 30829TIP3 OH249060 8.386 11.578 1.625 -0.3386 0.2520 -0.0121 30829TIP3 H149061 8.293 11.558 1.616 -0.3115 -0.3225 0.8789 30829TIP3 H249062 8.414 11.528 1.701 0.3157 1.7805 0.8012 30830TIP3 OH249063 9.560 1.189 3.042 0.2785 -0.3133 0.4565 30830TIP3 H149064 9.478 1.233 3.019 -0.2985 -0.3900 2.2168 30830TIP3 H249065 9.575 1.214 3.134 2.2142 -0.3227 0.1727 30831TIP3 OH249066 8.758 7.330 3.272 0.2597 0.6468 0.2522 30831TIP3 H149067 8.747 7.393 3.201 0.7038 0.7822 0.2972 30831TIP3 H249068 8.692 7.263 3.256 -2.2938 2.5840 1.8295 30832TIP3 OH249069 8.303 0.635 3.136 -0.5904 -0.4418 -0.4557 30832TIP3 H149070 8.358 0.692 3.190 -1.3473 1.9472 -2.0545 30832TIP3 H249071 8.365 0.592 3.077 -0.0053 -1.2908 0.7527 30833TIP3 OH249072 6.086 11.062 11.824 -0.5121 -0.0846 0.4516 30833TIP3 H149073 6.069 10.983 11.773 1.2746 -0.8142 0.8993 30833TIP3 H249074 6.054 11.041 11.912 0.3856 -0.5064 0.6853 30834TIP3 OH249075 9.172 7.920 0.891 0.7556 0.6179 -0.1298 30834TIP3 H149076 9.248 7.875 0.927 0.4579 1.2130 1.3194 30834TIP3 H249077 9.097 7.878 0.933 0.3895 1.2181 -0.1685 30835TIP3 OH249078 8.992 5.360 2.179 0.1160 -0.6272 0.1611 30835TIP3 H149079 8.980 5.280 2.128 1.5280 -0.9228 0.2668 30835TIP3 H249080 9.048 5.334 2.252 2.3878 0.8616 -0.9368 30836TIP3 OH249081 7.539 4.501 12.547 0.7052 0.3751 -0.3018 30836TIP3 H149082 7.550 4.411 12.517 -0.9197 0.2302 -0.5631 30836TIP3 H249083 7.591 4.553 12.487 1.3252 -0.3539 -0.4046 30837TIP3 OH249084 6.240 4.254 1.570 0.3456 0.2247 -0.5704 30837TIP3 H149085 6.286 4.203 1.637 1.7854 1.2200 -0.7759 30837TIP3 H249086 6.153 4.213 1.566 0.6775 -0.7337 0.9106 30838TIP3 OH249087 8.870 2.725 2.043 -0.0182 0.2273 0.4680 30838TIP3 H149088 8.947 2.781 2.051 -1.2061 2.2588 -1.1158 30838TIP3 H249089 8.824 2.735 2.126 1.9337 -2.0250 1.9613 30839TIP3 OH249090 10.338 5.591 4.863 -0.1030 0.7008 0.0817 30839TIP3 H149091 10.250 5.626 4.871 0.1395 1.0923 1.2294 30839TIP3 H249092 10.360 5.561 4.951 0.1154 -1.3861 -0.6279 30840TIP3 OH249093 10.647 5.439 9.305 0.1167 0.2512 0.0848 30840TIP3 H149094 10.576 5.455 9.366 0.7395 3.9011 0.0442 30840TIP3 H249095 10.615 5.472 9.221 0.6409 -1.3009 -0.7794 30841TIP3 OH249096 0.109 11.493 3.798 0.2875 -0.4892 0.2751 30841TIP3 H149097 0.181 11.522 3.742 1.0914 -3.8150 -0.6457 30841TIP3 H249098 0.030 11.527 3.757 1.0383 -0.7933 -1.4866 30842TIP3 OH249099 2.754 11.069 10.633 0.0474 -0.1856 -0.3469 30842TIP3 H149100 2.750 10.988 10.581 0.0090 1.3144 -2.8680 30842TIP3 H249101 2.765 11.138 10.567 -1.5774 2.0324 1.5762 30843TIP3 OH249102 8.246 0.663 0.320 -0.0985 0.1281 -0.4034 30843TIP3 H149103 8.287 0.745 0.348 -1.6131 0.7478 0.1196 30843TIP3 H249104 8.200 0.686 0.239 0.9060 -0.6499 -1.2068 30844TIP3 OH249105 1.018 1.200 8.844 -0.7953 -0.1640 0.0455 30844TIP3 H149106 1.094 1.187 8.900 -0.0296 -0.7098 -1.0885 30844TIP3 H249107 0.970 1.117 8.849 -0.8168 -0.1525 0.0313 30845TIP3 OH249108 10.183 2.090 0.409 -0.2377 0.0372 0.2495 30845TIP3 H149109 10.174 2.178 0.372 0.0262 0.9211 2.1693 30845TIP3 H249110 10.119 2.037 0.362 -1.5533 1.6351 0.1751 30846TIP3 OH249111 1.057 11.013 10.658 0.3518 0.4342 -0.1776 30846TIP3 H149112 1.039 11.064 10.736 1.6593 1.1565 -0.3159 30846TIP3 H249113 1.153 11.012 10.651 0.3463 -1.4567 -0.5673 30847TIP3 OH249114 10.812 6.331 4.037 0.3825 -0.6950 -0.1328 30847TIP3 H149115 10.733 6.344 3.985 0.8369 0.2302 -0.6017 30847TIP3 H249116 10.817 6.408 4.093 0.6560 -1.0211 0.3012 30848TIP3 OH249117 10.339 10.456 1.469 -0.1585 -0.3109 0.3947 30848TIP3 H149118 10.292 10.372 1.468 -1.3981 0.3471 1.5001 30848TIP3 H249119 10.287 10.513 1.411 0.7226 -0.3014 -0.4139 30849TIP3 OH249120 5.304 4.973 3.393 0.2858 -0.7472 -0.6489 30849TIP3 H149121 5.330 4.984 3.302 1.7145 -1.2110 -0.3142 30849TIP3 H249122 5.240 5.043 3.408 0.1718 -0.5507 -1.9412 30850TIP3 OH249123 4.826 4.577 0.175 0.0981 -0.5059 -0.0819 30850TIP3 H149124 4.809 4.652 0.232 1.8526 -0.0111 -0.1328 30850TIP3 H249125 4.778 4.596 0.095 0.6033 0.6573 -0.1388 30851TIP3 OH249126 10.357 4.806 2.975 0.4183 0.2634 0.6270 30851TIP3 H149127 10.312 4.842 3.052 -1.4668 1.5952 -0.9842 30851TIP3 H249128 10.290 4.758 2.928 0.4678 2.4741 -1.9811 30852TIP3 OH249129 6.487 4.951 2.001 0.4467 -0.1017 0.4605 30852TIP3 H149130 6.564 4.945 1.944 2.2103 0.5259 2.5904 30852TIP3 H249131 6.417 4.909 1.953 2.0529 -0.4253 -1.7350 30853TIP3 OH249132 6.832 5.146 2.594 0.0417 -0.7069 -0.2739 30853TIP3 H149133 6.821 5.204 2.520 -1.6523 -0.7533 -0.1014 30853TIP3 H249134 6.787 5.065 2.569 1.9640 -1.8349 -0.3343 30854TIP3 OH249135 8.035 7.310 2.618 0.2776 -0.5413 -0.6428 30854TIP3 H149136 8.080 7.346 2.695 -2.3387 1.6857 -0.0242 30854TIP3 H249137 8.101 7.254 2.576 2.3602 -0.4373 2.2063 30855TIP3 OH249138 8.280 10.748 3.459 -0.2368 -0.2943 0.5533 30855TIP3 H149139 8.190 10.761 3.488 -0.5527 -0.0911 -0.5014 30855TIP3 H249140 8.275 10.748 3.364 0.7936 -0.8891 0.4868 30856TIP3 OH249141 4.782 7.284 3.032 -0.1026 0.3567 0.2320 30856TIP3 H149142 4.781 7.321 3.120 -3.6970 -0.7990 0.8429 30856TIP3 H249143 4.713 7.218 3.033 1.8466 -2.0062 -2.5819 30857TIP3 OH249144 7.344 8.699 5.337 0.1029 -0.0777 0.7467 30857TIP3 H149145 7.286 8.630 5.304 -0.8926 -0.4323 3.0126 30857TIP3 H249146 7.285 8.772 5.355 1.3064 2.1197 -3.0300 30858TIP3 OH249147 8.733 5.988 3.087 -0.4166 0.0169 -0.0256 30858TIP3 H149148 8.791 6.034 3.147 -0.3637 0.9073 -0.7224 30858TIP3 H249149 8.770 5.900 3.079 0.6706 0.4750 -0.2237 30859TIP3 OH249150 8.419 6.143 3.301 -0.1639 0.1666 -0.6728 30859TIP3 H149151 8.506 6.177 3.280 -0.2238 -0.0686 -1.3350 30859TIP3 H249152 8.431 6.048 3.304 -0.2211 0.1831 0.0884 30860TIP3 OH249153 2.839 2.132 2.306 0.1132 0.5019 0.2929 30860TIP3 H149154 2.846 2.227 2.311 -2.5253 0.6831 2.8513 30860TIP3 H249155 2.764 2.116 2.249 -0.7365 0.0933 1.4769 30861TIP3 OH249156 1.066 8.638 12.289 -0.5010 0.3166 -0.3817 30861TIP3 H149157 1.077 8.725 12.252 0.2573 -0.2827 -1.6542 30861TIP3 H249158 1.136 8.586 12.249 0.0759 -0.5049 1.5604 30862TIP3 OH249159 9.516 3.990 11.960 -0.3227 0.1201 -0.3762 30862TIP3 H149160 9.539 3.955 12.046 1.9908 1.0940 -0.5077 30862TIP3 H249161 9.439 4.044 11.975 0.3392 0.6813 1.2121 30863TIP3 OH249162 0.911 9.120 10.118 -0.1372 -0.0794 -0.7418 30863TIP3 H149163 0.908 9.128 10.022 -1.7326 0.7038 -0.6596 30863TIP3 H249164 0.911 9.210 10.149 -0.1337 -0.3389 0.0116 30864TIP3 OH249165 2.442 10.807 4.035 0.2136 0.0631 -0.1161 30864TIP3 H149166 2.524 10.812 3.984 1.3635 -0.5682 1.5895 30864TIP3 H249167 2.418 10.715 4.032 0.9271 -0.1920 1.3975 30865TIP3 OH249168 8.444 10.805 1.483 0.4060 -0.0355 0.0411 30865TIP3 H149169 8.518 10.837 1.430 1.0469 0.4083 1.1697 30865TIP3 H249170 8.379 10.778 1.418 0.3139 2.3856 -1.0062 30866TIP3 OH249171 5.626 3.920 4.324 -0.4366 0.9088 0.5225 30866TIP3 H149172 5.685 3.969 4.266 -1.0152 -0.2755 -1.1314 30866TIP3 H249173 5.670 3.920 4.409 0.6870 2.2594 -0.0218 30867TIP3 OH249174 1.206 3.833 2.818 -0.0399 -0.1497 -0.2175 30867TIP3 H149175 1.188 3.739 2.819 -1.7585 0.1198 2.1493 30867TIP3 H249176 1.254 3.850 2.899 -1.6655 1.2854 0.5208 30868TIP3 OH249177 10.393 10.536 4.316 -0.5083 0.5437 0.4505 30868TIP3 H149178 10.470 10.484 4.338 -0.1387 0.6397 -0.5449 30868TIP3 H249179 10.367 10.577 4.398 -1.2562 -1.7582 1.4312 30869TIP3 OH249180 1.366 10.186 12.739 0.1727 0.6626 -0.0612 30869TIP3 H149181 1.289 10.204 12.793 2.2612 1.7573 2.7943 30869TIP3 H249182 1.390 10.271 12.702 0.0490 0.3256 -0.9439 30870TIP3 OH249183 4.589 4.735 12.501 -0.1056 0.7827 0.0251 30870TIP3 H149184 4.616 4.653 12.540 -0.2325 -0.3273 -2.0630 30870TIP3 H249185 4.668 4.770 12.460 -0.0679 1.7036 0.8274 30871TIP3 OH249186 10.662 2.954 11.264 -0.1637 0.1926 -0.4219 30871TIP3 H149187 10.646 2.915 11.350 0.3233 -1.1188 -0.9007 30871TIP3 H249188 10.628 2.890 11.202 3.0447 -0.8576 -1.3440 30872TIP3 OH249189 4.117 3.421 11.135 -0.0391 0.0061 -0.0542 30872TIP3 H149190 4.062 3.460 11.202 0.9888 -0.0149 0.8178 30872TIP3 H249191 4.117 3.486 11.064 0.9348 1.2198 1.0149 30873TIP3 OH249192 10.217 11.313 11.306 -0.0879 0.3011 -0.1335 30873TIP3 H149193 10.231 11.334 11.214 0.8486 1.7859 0.3177 30873TIP3 H249194 10.266 11.232 11.320 0.7528 0.7185 -0.6547 30874TIP3 OH249195 4.698 3.718 1.124 -0.0494 0.1757 0.3628 30874TIP3 H149196 4.641 3.641 1.125 0.1142 -0.0205 -1.3458 30874TIP3 H249197 4.638 3.792 1.119 -0.1984 0.0035 -0.7102 30875TIP3 OH249198 7.484 5.254 2.277 0.9071 0.0016 -0.5303 30875TIP3 H149199 7.460 5.334 2.324 1.1517 0.2427 -0.8132 30875TIP3 H249200 7.535 5.203 2.340 1.1635 0.2847 -0.5085 30876TIP3 OH249201 5.206 4.189 13.395 0.3589 -0.4401 -0.3542 30876TIP3 H149202 5.121 4.157 13.426 -0.0271 -0.2555 -1.1742 30876TIP3 H249203 5.187 4.225 13.308 1.2801 -0.3981 -0.5470 30877TIP3 OH249204 11.407 9.756 13.612 0.3984 0.2020 0.4347 30877TIP3 H149205 11.344 9.753 13.540 -1.5185 -1.3139 2.0558 30877TIP3 H249206 11.492 9.741 13.570 -0.1424 2.9102 -1.9000 30878TIP3 OH249207 1.141 6.344 12.125 -0.7582 0.1084 0.2224 30878TIP3 H149208 1.234 6.368 12.121 -0.4196 -1.0656 0.4466 30878TIP3 H249209 1.136 6.261 12.076 -1.6833 0.1523 0.2298 30879TIP3 OH249210 0.478 3.546 1.233 0.3631 0.1802 0.4014 30879TIP3 H149211 0.565 3.572 1.203 -0.3023 -1.1215 -3.2204 30879TIP3 H249212 0.475 3.451 1.219 -0.8527 -0.2638 2.9536 30880TIP3 OH249213 11.533 8.692 1.911 0.0276 -0.4306 0.2619 30880TIP3 H149214 11.547 8.681 2.005 -0.9961 1.2116 0.6506 30880TIP3 H249215 11.456 8.638 1.892 -1.1187 0.9034 0.8668 30881TIP3 OH249216 1.799 1.128 3.551 0.0211 0.7484 -0.4196 30881TIP3 H149217 1.825 1.089 3.635 -0.2730 1.2519 -0.0874 30881TIP3 H249218 1.774 1.218 3.573 0.4182 1.0390 -1.1291 30882TIP3 OH249219 10.077 0.986 3.213 0.2588 0.7347 0.2256 30882TIP3 H149220 10.067 0.894 3.188 0.9494 0.4772 0.8648 30882TIP3 H249221 10.105 1.030 3.132 0.8368 0.2119 0.1310 30883TIP3 OH249222 2.644 9.124 4.195 0.5011 0.1549 0.0169 30883TIP3 H149223 2.717 9.073 4.159 0.4037 0.5839 -0.8129 30883TIP3 H249224 2.602 9.162 4.118 -1.0421 -0.6701 0.4023 30884TIP3 OH249225 1.202 4.383 4.463 0.5543 0.1941 0.8029 30884TIP3 H149226 1.289 4.366 4.429 0.3828 1.2538 -0.2375 30884TIP3 H249227 1.205 4.352 4.554 1.5189 -1.1995 0.3203 30885TIP3 OH249228 7.748 2.972 4.121 0.2926 -0.5592 0.6606 30885TIP3 H149229 7.672 3.028 4.134 -0.5977 -1.4649 -0.4580 30885TIP3 H249230 7.793 3.009 4.045 1.5542 0.5502 1.8930 30886TIP3 OH249231 4.969 3.500 3.253 -0.4716 -0.2121 -0.2000 30886TIP3 H149232 5.017 3.422 3.279 0.2824 0.2564 -0.1616 30886TIP3 H249233 4.974 3.501 3.157 0.3414 0.2803 -0.1675 30887TIP3 OH249234 8.102 4.625 0.929 -0.5368 0.2392 -0.0186 30887TIP3 H149235 8.009 4.607 0.940 -0.7930 0.8142 -1.1766 30887TIP3 H249236 8.113 4.715 0.958 -0.0426 -0.3046 1.5879 30888TIP3 OH249237 1.481 10.182 3.656 0.1916 0.3601 0.4497 30888TIP3 H149238 1.499 10.134 3.575 1.4312 3.1668 -1.0629 30888TIP3 H249239 1.395 10.222 3.641 0.9853 1.9551 -0.1344 30889TIP3 OH249240 4.739 10.260 2.350 0.3278 0.1864 -0.4743 30889TIP3 H149241 4.791 10.335 2.377 0.0870 -0.1136 0.8807 30889TIP3 H249242 4.776 10.234 2.266 2.4414 -0.0696 0.4763 30890TIP3 OH249243 7.492 7.426 2.472 -0.0291 0.3525 0.1301 30890TIP3 H149244 7.541 7.397 2.395 -1.3694 -2.7794 0.3501 30890TIP3 H249245 7.400 7.417 2.448 -0.4956 0.9658 1.5372 30891TIP3 OH249246 9.126 0.708 2.225 -0.2720 -0.0704 -0.0014 30891TIP3 H149247 9.126 0.704 2.129 -0.8354 -0.2622 0.0018 30891TIP3 H249248 9.040 0.672 2.250 -0.0170 -0.2748 0.5851 30892TIP3 OH249249 1.470 10.410 13.430 0.4354 -0.5232 -0.0985 30892TIP3 H149250 1.387 10.396 13.384 -0.1558 0.1467 0.7244 30892TIP3 H249251 1.499 10.322 13.454 0.4808 -0.8347 -1.2806 30893TIP3 OH249252 9.556 5.006 11.594 -0.5519 -0.1112 -0.3827 30893TIP3 H149253 9.595 5.008 11.682 -0.7697 -2.0941 -0.1750 30893TIP3 H249254 9.629 5.024 11.535 0.0524 -0.7258 0.1466 30894TIP3 OH249255 10.100 0.094 1.880 0.3586 0.2138 -0.4540 30894TIP3 H149256 10.190 0.078 1.852 1.4727 -2.4081 3.7511 30894TIP3 H249257 10.108 0.123 1.971 -3.0836 0.9690 -0.2387 30895TIP3 OH249258 10.164 7.838 1.435 0.7112 0.0330 -0.2852 30895TIP3 H149259 10.118 7.922 1.434 -0.4652 -0.5996 -1.1715 30895TIP3 H249260 10.257 7.862 1.441 0.4809 1.4395 -1.6190 30896TIP3 OH249261 9.807 7.943 0.996 0.1537 -0.1373 -0.5222 30896TIP3 H149262 9.720 7.947 1.036 0.4840 -0.4120 0.2490 30896TIP3 H249263 9.790 7.938 0.902 -0.6440 0.4800 -0.4196 30897TIP3 OH249264 3.978 4.179 1.215 -0.1720 0.3637 -0.6481 30897TIP3 H149265 4.054 4.170 1.273 -0.9829 -2.8352 0.1069 30897TIP3 H249266 3.911 4.220 1.270 -0.5893 -1.6702 0.4619 30898TIP3 OH249267 10.292 9.573 10.452 0.6249 -0.2807 -0.2140 30898TIP3 H149268 10.360 9.636 10.429 -0.0389 -0.0134 -1.6070 30898TIP3 H249269 10.268 9.595 10.542 1.0891 0.8335 -0.3399 30899TIP3 OH249270 4.068 7.971 13.156 -0.0178 -0.0576 -0.3465 30899TIP3 H149271 4.096 7.993 13.067 -2.2024 0.4430 -0.9954 30899TIP3 H249272 4.105 8.040 13.211 1.6705 -0.5820 -0.7819 30900TIP3 OH249273 10.838 3.974 13.015 -0.1033 0.1164 0.3155 30900TIP3 H149274 10.854 3.934 12.930 -0.7462 -0.5629 0.5075 30900TIP3 H249275 10.752 4.015 13.007 -0.8762 -1.2861 1.1037 30901TIP3 OH249276 7.429 9.198 0.523 0.6352 0.3633 -0.1060 30901TIP3 H149277 7.453 9.286 0.495 -0.4320 0.4182 -0.9310 30901TIP3 H249278 7.510 9.160 0.556 1.9324 0.5060 -2.7941 30902TIP3 OH249279 3.957 3.011 9.925 0.1002 -0.4682 0.4560 30902TIP3 H149280 3.887 3.050 9.977 -0.3784 -1.8297 0.8982 30902TIP3 H249281 3.922 2.925 9.899 0.0793 0.3720 -2.6503 30903TIP3 OH249282 7.681 5.017 0.125 -0.4624 0.1568 0.1282 30903TIP3 H149283 7.698 4.996 0.217 -1.3401 -1.8049 -0.0960 30903TIP3 H249284 7.693 5.112 0.119 1.8043 0.0613 1.7640 30904TIP3 OH249285 11.586 3.080 3.877 -0.1605 0.1054 -0.1261 30904TIP3 H149286 11.513 3.019 3.870 0.0356 -0.2588 0.8171 30904TIP3 H249287 11.659 3.036 3.833 -0.1158 -0.1966 0.2413 30905TIP3 OH249288 10.703 4.486 1.620 -0.9145 0.3563 -0.2086 30905TIP3 H149289 10.718 4.531 1.537 1.0313 0.9253 0.3683 30905TIP3 H249290 10.764 4.529 1.681 -0.7227 -1.4789 0.9730 30906TIP3 OH249291 4.648 8.053 5.370 -0.1703 0.2161 -0.0770 30906TIP3 H149292 4.675 8.129 5.317 -3.1665 1.0536 -0.6356 30906TIP3 H249293 4.593 8.091 5.439 0.9082 -1.2062 1.6265 30907TIP3 OH249294 8.538 7.485 12.980 0.2738 0.1534 0.1659 30907TIP3 H149295 8.611 7.539 13.012 0.8399 0.8472 -2.0911 30907TIP3 H249296 8.577 7.398 12.966 0.4673 0.3115 -0.2813 30908TIP3 OH249297 11.079 8.016 12.637 0.0817 -0.1811 -0.4713 30908TIP3 H149298 11.098 7.924 12.655 -0.6785 -0.4618 -1.0649 30908TIP3 H249299 11.139 8.065 12.694 1.2446 -1.0382 -0.9210 30909TIP3 OH249300 7.622 3.670 0.473 -0.0904 0.4020 -0.3640 30909TIP3 H149301 7.706 3.640 0.507 0.0956 2.4601 1.1498 30909TIP3 H249302 7.636 3.681 0.379 1.2657 0.5559 -0.1530 30910TIP3 OH249303 0.243 7.624 4.609 0.1200 0.3064 -0.0590 30910TIP3 H149304 0.310 7.665 4.554 0.5105 0.4338 0.5056 30910TIP3 H249305 0.200 7.697 4.653 -0.7692 0.2672 -0.8254 30911TIP3 OH249306 1.506 3.275 4.501 -0.2433 0.1637 -0.3272 30911TIP3 H149307 1.433 3.327 4.467 0.9215 1.3637 -1.1120 30911TIP3 H249308 1.486 3.262 4.593 -0.8862 1.5056 -0.2584 30912TIP3 OH249309 0.542 8.671 0.999 -0.7374 -0.0739 0.7579 30912TIP3 H149310 0.534 8.577 1.014 -0.5039 -0.2578 -0.2113 30912TIP3 H249311 0.493 8.687 0.918 -0.7783 0.6375 0.9165 30913TIP3 OH249312 4.502 6.332 1.442 0.1830 0.3976 -0.1064 30913TIP3 H149313 4.481 6.326 1.349 0.2954 -0.5022 -0.0825 30913TIP3 H249314 4.589 6.293 1.449 0.5602 1.3031 0.2419 30914TIP3 OH249315 0.684 6.310 0.552 0.1410 -0.5018 0.5932 30914TIP3 H149316 0.721 6.338 0.636 -0.5497 -1.1768 1.1416 30914TIP3 H249317 0.760 6.301 0.494 0.6444 -0.1697 1.1891 30915TIP3 OH249318 2.865 8.071 3.551 -0.1588 -0.3309 0.5067 30915TIP3 H149319 2.812 8.132 3.499 -0.4897 -1.9558 -1.1698 30915TIP3 H249320 2.943 8.122 3.575 -1.0868 1.1939 0.4444 30916TIP3 OH249321 6.971 6.837 2.083 -0.1326 0.3835 0.1565 30916TIP3 H149322 6.992 6.925 2.115 0.1680 0.4785 -0.2909 30916TIP3 H249323 7.056 6.797 2.065 -0.0982 -0.9853 2.8679 30917TIP3 OH249324 1.559 4.840 0.378 0.4507 0.5949 -0.3017 30917TIP3 H149325 1.610 4.759 0.370 1.8427 1.4284 -0.2343 30917TIP3 H249326 1.475 4.819 0.338 1.7168 -0.0767 -2.7812 30918TIP3 OH249327 3.575 7.752 8.904 -0.0326 -0.1153 0.6813 30918TIP3 H149328 3.593 7.670 8.859 -0.1693 -0.6767 1.6090 30918TIP3 H249329 3.555 7.814 8.835 0.0830 -0.8636 -0.0365 30919TIP3 OH249330 9.852 8.216 12.945 0.2696 -0.0228 0.5136 30919TIP3 H149331 9.907 8.274 12.894 -0.9038 -0.1663 -0.9750 30919TIP3 H249332 9.794 8.275 12.994 0.3500 0.0973 0.4646 30920TIP3 OH249333 0.464 6.383 2.704 -0.1395 0.2342 -0.3023 30920TIP3 H149334 0.381 6.335 2.698 0.7663 -1.2252 -3.3152 30920TIP3 H249335 0.449 6.463 2.655 -1.1541 2.5328 3.3926 30921TIP3 OH249336 6.974 3.579 4.275 -0.4898 -0.0435 0.3071 30921TIP3 H149337 7.024 3.641 4.328 0.0220 -0.0702 -0.1351 30921TIP3 H249338 6.894 3.563 4.325 -0.6731 1.0490 0.3693 30922TIP3 OH249339 1.680 0.442 3.560 -0.3797 -0.3853 -0.3585 30922TIP3 H149340 1.610 0.468 3.619 0.0498 -2.0402 0.9521 30922TIP3 H249341 1.754 0.497 3.585 -0.5821 -0.1409 -0.2928 30923TIP3 OH249342 10.122 8.794 11.541 0.1585 -0.2344 -0.6995 30923TIP3 H149343 10.056 8.726 11.556 0.2172 -0.5524 -1.7642 30923TIP3 H249344 10.204 8.756 11.572 -0.0966 0.0332 0.3214 30924TIP3 OH249345 5.068 5.348 3.483 0.3105 -0.6883 -0.2401 30924TIP3 H149346 5.162 5.369 3.486 0.2516 -0.4422 2.3302 30924TIP3 H249347 5.028 5.428 3.449 1.1384 -1.7086 -4.0706 30925TIP3 OH249348 9.804 2.442 12.569 0.3961 0.0225 0.4049 30925TIP3 H149349 9.714 2.441 12.602 0.0820 0.5255 -0.3805 30925TIP3 H249350 9.850 2.375 12.620 0.0165 0.9297 2.0222 30926TIP3 OH249351 6.275 3.001 3.667 -0.5839 -0.0510 -0.5813 30926TIP3 H149352 6.256 3.020 3.576 -0.3356 3.6945 0.0107 30926TIP3 H249353 6.220 3.062 3.717 1.4002 0.0650 1.6444 30927TIP3 OH249354 10.181 1.324 1.974 -0.2056 -0.4826 -0.0347 30927TIP3 H149355 10.275 1.333 1.986 -0.2123 -0.3355 -0.0928 30927TIP3 H249356 10.146 1.412 1.986 -0.8025 -1.0379 4.0804 30928TIP3 OH249357 10.797 5.620 3.954 -0.3430 0.5242 -0.3124 30928TIP3 H149358 10.740 5.625 4.030 -0.7833 1.4310 -0.6879 30928TIP3 H249359 10.746 5.659 3.883 1.1898 2.5648 -0.3822 30929TIP3 OH249360 4.185 3.348 13.219 0.2112 -0.1696 0.6451 30929TIP3 H149361 4.242 3.351 13.295 1.4121 -2.0397 -0.1047 30929TIP3 H249362 4.166 3.255 13.207 1.0085 -0.0774 -1.9764 30930TIP3 OH249363 5.301 2.588 3.333 0.0949 -0.1609 -0.2912 30930TIP3 H149364 5.389 2.580 3.296 0.5594 -2.7977 1.1017 30930TIP3 H249365 5.310 2.651 3.404 1.1859 -1.1693 0.5209 30931TIP3 OH249366 6.638 5.349 2.384 0.0848 0.0155 -0.0345 30931TIP3 H149367 6.592 5.322 2.305 -0.1173 -0.7439 0.3353 30931TIP3 H249368 6.731 5.331 2.366 0.0878 0.2296 -0.2446 30932TIP3 OH249369 8.671 10.428 1.569 0.2205 0.8381 0.1715 30932TIP3 H149370 8.752 10.472 1.543 -0.1132 1.9390 0.8940 30932TIP3 H249371 8.639 10.480 1.643 -0.2644 -0.5778 0.9890 30933TIP3 OH249372 4.737 2.470 4.389 0.4378 -0.5935 -0.8614 30933TIP3 H149373 4.749 2.452 4.296 1.9792 -0.0597 -0.7868 30933TIP3 H249374 4.808 2.424 4.432 0.0973 -0.3323 0.0083 30934TIP3 OH249375 11.031 1.295 3.989 -0.1880 0.5588 0.2976 30934TIP3 H149376 11.106 1.301 3.930 1.0168 -0.0878 1.7166 30934TIP3 H249377 11.067 1.309 4.076 -1.5617 -0.6302 1.1065 30935TIP3 OH249378 3.562 1.819 0.766 0.5138 -0.3409 -0.4610 30935TIP3 H149379 3.476 1.777 0.771 0.9098 -1.0757 0.6694 30935TIP3 H249380 3.615 1.761 0.712 0.4573 -0.1808 -0.6884 30936TIP3 OH249381 8.507 8.007 1.766 -0.2152 -0.2158 0.1397 30936TIP3 H149382 8.532 8.013 1.859 1.6626 1.4544 -0.4147 30936TIP3 H249383 8.502 8.098 1.737 -2.0222 -0.6748 -1.1227 30937TIP3 OH249384 7.321 10.998 13.521 0.0416 -0.2508 -0.0071 30937TIP3 H149385 7.372 10.960 13.448 0.3869 1.4578 -0.7042 30937TIP3 H249386 7.231 10.997 13.490 0.2937 1.3100 -0.8870 30938TIP3 OH249387 3.970 7.628 1.972 -0.0933 0.4540 -0.4792 30938TIP3 H149388 3.947 7.620 1.879 -1.1325 -0.2660 -0.1790 30938TIP3 H249389 4.017 7.548 1.992 0.1356 0.6123 -0.3830 30939TIP3 OH249390 0.872 7.463 3.727 -0.7926 -0.3002 0.0568 30939TIP3 H149391 0.836 7.480 3.640 -0.2697 -0.1903 -0.1384 30939TIP3 H249392 0.816 7.393 3.762 -0.2329 -1.2515 -0.8762 30940TIP3 OH249393 6.428 8.647 0.421 -0.4619 -0.1074 -0.1638 30940TIP3 H149394 6.469 8.568 0.455 0.4424 0.1466 -0.6419 30940TIP3 H249395 6.352 8.616 0.372 -0.8736 -0.5777 0.7443 30941TIP3 OH249396 9.068 7.291 3.779 -0.5338 0.0618 0.3453 30941TIP3 H149397 9.114 7.242 3.846 0.0973 -0.3147 -0.3511 30941TIP3 H249398 9.135 7.345 3.737 -0.5331 -1.0467 -1.1848 30942TIP3 OH249399 2.621 1.428 12.956 -0.2869 -0.0629 -0.1808 30942TIP3 H149400 2.548 1.431 13.017 -1.2210 -0.6635 -1.2445 30942TIP3 H249401 2.646 1.520 12.945 -0.8978 0.1512 0.1641 30943TIP3 OH249402 6.298 0.897 1.028 -0.5387 -0.0309 -0.0820 30943TIP3 H149403 6.277 0.956 1.101 0.6964 -0.7634 0.9322 30943TIP3 H249404 6.384 0.926 0.999 0.1910 -1.4083 0.5779 30944TIP3 OH249405 2.112 3.947 4.613 0.3383 0.0330 0.2069 30944TIP3 H149406 2.033 3.941 4.667 1.0243 -1.3317 1.1409 30944TIP3 H249407 2.102 4.027 4.563 -1.5881 -0.0676 0.3805 30945TIP3 OH249408 6.151 2.634 1.714 0.1480 -0.0682 -0.5970 30945TIP3 H149409 6.059 2.656 1.698 0.3467 0.6289 -0.8308 30945TIP3 H249410 6.198 2.717 1.703 0.9048 -0.5699 -1.2879 30946TIP3 OH249411 5.367 9.731 11.297 0.2730 -0.4326 0.2212 30946TIP3 H149412 5.390 9.822 11.277 -1.0712 -0.0389 0.3769 30946TIP3 H249413 5.430 9.704 11.364 1.2926 0.0514 -0.5178 30947TIP3 OH249414 0.514 9.466 9.800 0.1168 -0.3990 -0.5493 30947TIP3 H149415 0.510 9.426 9.713 0.2753 -1.8599 0.0844 30947TIP3 H249416 0.424 9.491 9.819 0.1147 0.1414 -1.2085 30948TIP3 OH249417 7.861 1.536 0.026 -0.1740 -0.0421 -0.2965 30948TIP3 H149418 7.783 1.589 0.007 -1.0382 0.9781 4.6918 30948TIP3 H249419 7.831 1.446 0.012 -0.8577 0.4447 -2.3618 30949TIP3 OH249420 10.347 1.364 3.128 0.4714 1.0375 0.0662 30949TIP3 H149421 10.400 1.287 3.108 -0.6338 0.2640 0.0000 30949TIP3 H249422 10.409 1.437 3.127 1.4320 0.2412 -0.5212 30950TIP3 OH249423 1.588 10.384 4.459 -0.0926 0.6301 0.3206 30950TIP3 H149424 1.634 10.336 4.390 0.1760 -0.1621 1.0315 30950TIP3 H249425 1.496 10.381 4.433 -0.1645 -0.8698 0.6849 30951TIP3 OH249426 1.161 1.991 0.712 0.3073 0.3397 0.6537 30951TIP3 H149427 1.130 2.007 0.623 -2.6567 2.5887 1.9185 30951TIP3 H249428 1.141 1.899 0.728 -0.3371 0.2495 -0.5305 30952TIP3 OH249429 2.504 0.057 11.771 0.4629 0.2825 -0.4228 30952TIP3 H149430 2.578 0.118 11.773 -0.0227 1.0364 -2.3572 30952TIP3 H249431 2.432 0.109 11.735 -0.9777 -0.4910 1.2145 30953TIP3 OH249432 10.984 4.490 4.676 0.6505 -0.3272 0.0526 30953TIP3 H149433 11.050 4.441 4.627 -2.2138 -3.4347 -1.0232 30953TIP3 H249434 10.924 4.523 4.609 -0.3525 0.1696 1.1539 30954TIP3 OH249435 5.666 6.627 9.704 -0.3861 0.0731 -0.5638 30954TIP3 H149436 5.611 6.566 9.654 -1.4441 0.5351 0.0037 30954TIP3 H249437 5.644 6.713 9.669 -1.5402 0.4636 1.0199 30955TIP3 OH249438 0.240 3.612 2.972 0.6596 0.1064 0.4485 30955TIP3 H149439 0.206 3.666 3.043 1.0988 1.6527 -0.4515 30955TIP3 H249440 0.173 3.545 2.958 -0.6187 1.2868 0.6740 30956TIP3 OH249441 0.098 4.288 1.294 -0.9021 -0.1158 -0.2007 30956TIP3 H149442 0.016 4.267 1.249 -0.1896 -1.5646 -0.8929 30956TIP3 H249443 0.144 4.205 1.299 1.8947 1.1175 -2.6170 30957TIP3 OH249444 1.626 8.043 13.537 -0.1307 0.1079 -0.9078 30957TIP3 H149445 1.621 8.027 13.632 3.8826 0.3904 -0.5016 30957TIP3 H249446 1.595 7.961 13.497 1.6572 -1.4989 0.7824 30958TIP3 OH249447 3.609 3.520 13.045 0.4456 0.6605 0.5989 30958TIP3 H149448 3.683 3.502 12.987 0.2146 -0.6893 0.7019 30958TIP3 H249449 3.551 3.575 12.993 1.3509 1.4663 0.4047 30959TIP3 OH249450 1.300 8.122 10.446 -0.7815 0.3151 -0.1790 30959TIP3 H149451 1.289 8.213 10.473 0.5672 0.2525 0.6672 30959TIP3 H249452 1.289 8.071 10.526 -2.2818 -0.3756 -0.7686 30960TIP3 OH249453 2.354 0.796 2.670 -0.0330 0.5684 -0.4491 30960TIP3 H149454 2.292 0.724 2.678 -0.1570 0.6531 -0.6388 30960TIP3 H249455 2.337 0.833 2.583 1.5470 -0.5638 -1.2782 30961TIP3 OH249456 7.538 4.979 4.342 0.2724 -0.1873 -0.9067 30961TIP3 H149457 7.592 5.017 4.412 -1.5707 1.1655 -0.1431 30961TIP3 H249458 7.554 4.885 4.349 0.7393 -0.0204 0.8389 30962TIP3 OH249459 8.493 1.220 1.639 0.2242 0.1975 -0.0922 30962TIP3 H149460 8.476 1.139 1.688 0.6682 -0.8666 -1.6094 30962TIP3 H249461 8.457 1.203 1.552 1.2842 1.2185 -0.7617 30963TIP3 OH249462 3.035 6.226 3.102 -0.2044 -0.3767 -0.6817 30963TIP3 H149463 3.024 6.268 3.187 0.9812 -1.8401 0.2480 30963TIP3 H249464 3.130 6.223 3.088 -0.3233 -1.3297 -1.4296 30964TIP3 OH249465 4.173 6.329 0.192 0.1365 -0.5968 -0.3397 30964TIP3 H149466 4.202 6.412 0.154 1.0248 -0.9541 -0.4690 30964TIP3 H249467 4.221 6.323 0.275 -1.2288 -0.1716 0.5074 30965TIP3 OH249468 2.818 5.284 3.439 -0.4143 0.3623 0.3345 30965TIP3 H149469 2.865 5.212 3.480 0.1602 0.3096 -0.3896 30965TIP3 H249470 2.875 5.360 3.451 -0.1124 0.2949 -0.5587 30966TIP3 OH249471 4.496 5.041 0.179 -0.2587 -0.5397 0.1914 30966TIP3 H149472 4.427 4.987 0.217 -1.7079 0.3818 -1.0264 30966TIP3 H249473 4.538 5.083 0.255 0.3856 -2.6738 1.1008 30967TIP3 OH249474 6.784 1.409 8.877 0.2362 0.6006 -0.6273 30967TIP3 H149475 6.726 1.478 8.844 0.2288 1.8055 1.6442 30967TIP3 H249476 6.726 1.334 8.893 -0.5196 1.3689 0.4285 30968TIP3 OH249477 10.216 7.805 2.673 0.0127 -0.1331 0.4198 30968TIP3 H149478 10.252 7.885 2.634 1.8429 -1.0073 0.2469 30968TIP3 H249479 10.290 7.763 2.716 0.0484 -3.6145 -2.5905 30969TIP3 OH249480 9.501 2.328 11.705 -0.3130 0.0432 -0.0967 30969TIP3 H149481 9.482 2.318 11.799 -0.2242 -1.3537 -0.2054 30969TIP3 H249482 9.475 2.418 11.685 0.5667 0.6914 1.4773 30970TIP3 OH249483 5.267 6.210 9.801 -0.5630 -0.8903 -0.1349 30970TIP3 H149484 5.286 6.241 9.713 0.2120 0.3345 0.4452 30970TIP3 H249485 5.309 6.124 9.806 -1.3839 -1.3803 -1.2375 30971TIP3 OH249486 1.925 10.928 0.311 0.5258 -0.2164 -0.1701 30971TIP3 H149487 1.902 10.837 0.292 -0.8757 0.1175 -0.1784 30971TIP3 H249488 2.000 10.947 0.254 0.4604 -1.1847 -0.5930 30972TIP3 OH249489 8.053 9.415 9.349 -0.0870 -0.0834 0.1218 30972TIP3 H149490 8.014 9.494 9.313 1.3134 1.5180 1.9482 30972TIP3 H249491 8.081 9.365 9.273 -3.7847 -0.4324 -1.2323 30973TIP3 OH249492 1.185 4.976 3.526 0.4686 0.1339 0.1521 30973TIP3 H149493 1.214 5.049 3.471 1.3198 -1.3389 -1.4519 30973TIP3 H249494 1.246 4.905 3.506 -0.1849 -0.9707 1.8408 30974TIP3 OH249495 4.007 7.435 2.395 -0.0803 -0.2570 0.3074 30974TIP3 H149496 4.044 7.498 2.457 1.8085 -0.9696 -0.0115 30974TIP3 H249497 3.935 7.394 2.443 -0.3933 1.0902 1.0436 30975TIP3 OH249498 3.321 6.162 12.110 0.1099 0.3552 0.1489 30975TIP3 H149499 3.306 6.118 12.026 -1.0295 2.0107 -0.5657 30975TIP3 H249500 3.406 6.129 12.139 -0.7799 -2.5024 -0.1843 30976TIP3 OH249501 2.221 6.320 11.698 0.0725 -0.1194 0.2770 30976TIP3 H149502 2.185 6.408 11.704 -0.7978 -0.4033 -0.5246 30976TIP3 H249503 2.148 6.266 11.667 0.7406 -1.0199 0.2183 30977TIP3 OH249504 7.501 8.013 2.265 -0.1126 0.0716 -0.0400 30977TIP3 H149505 7.579 8.068 2.251 0.4292 -1.0647 -1.7122 30977TIP3 H249506 7.432 8.059 2.218 0.1010 -0.1151 -0.5472 30978TIP3 OH249507 3.017 5.341 3.660 0.3091 0.7216 -0.5298 30978TIP3 H149508 3.104 5.373 3.635 0.9029 0.3173 0.8993 30978TIP3 H249509 3.033 5.252 3.692 -0.6135 0.7106 -0.0670 30979TIP3 OH249510 1.958 5.544 9.011 -0.6703 -0.0920 0.1495 30979TIP3 H149511 2.032 5.486 9.027 0.0799 0.6884 -0.3864 30979TIP3 H249512 1.895 5.522 9.080 0.5666 0.0738 1.3736 30980TIP3 OH249513 8.294 3.286 1.873 -0.3386 -0.0564 -0.4086 30980TIP3 H149514 8.250 3.211 1.834 0.4327 -1.2546 0.8906 30980TIP3 H249515 8.387 3.267 1.863 -0.1294 0.6946 -0.0085 30981TIP3 OH249516 8.448 5.052 0.823 0.1764 -0.0549 0.3628 30981TIP3 H149517 8.495 5.040 0.740 0.6983 -0.6509 0.7327 30981TIP3 H249518 8.355 5.048 0.798 0.3247 -0.0568 -0.2137 30982TIP3 OH249519 10.130 1.566 4.325 -0.1518 0.0879 -0.2553 30982TIP3 H149520 10.063 1.620 4.366 -0.0463 -1.3868 2.0137 30982TIP3 H249521 10.212 1.593 4.367 -0.2186 -2.3920 1.6952 30983TIP3 OH249522 8.317 5.448 11.331 -0.0878 -0.9708 0.0900 30983TIP3 H149523 8.306 5.522 11.271 1.2136 -1.1874 -0.4407 30983TIP3 H249524 8.235 5.444 11.380 -1.6458 -1.4393 -2.4016 30984TIP3 OH249525 5.540 5.807 1.874 0.2333 0.1232 0.3418 30984TIP3 H149526 5.626 5.766 1.870 0.2023 0.0402 0.5184 30984TIP3 H249527 5.522 5.834 1.784 0.9785 1.2493 0.5130 30985TIP3 OH249528 3.233 1.387 0.973 0.1907 -0.0533 -0.5804 30985TIP3 H149529 3.161 1.327 0.954 -0.1947 0.5839 -1.1817 30985TIP3 H249530 3.195 1.474 0.963 1.0150 0.2931 -0.7904 30986TIP3 OH249531 7.161 10.977 12.110 0.4112 0.1352 -0.2808 30986TIP3 H149532 7.134 11.044 12.173 2.8873 1.4960 -0.5463 30986TIP3 H249533 7.130 10.895 12.148 1.0705 0.9925 2.3045 30987TIP3 OH249534 6.630 10.142 1.175 0.3269 -0.3408 0.1681 30987TIP3 H149535 6.638 10.096 1.258 -0.5146 -0.6792 0.0724 30987TIP3 H249536 6.582 10.081 1.118 1.2512 -0.2860 -0.6984 30988TIP3 OH249537 9.685 6.000 1.281 -0.3692 0.0270 -0.9709 30988TIP3 H149538 9.591 5.986 1.295 -0.6855 2.0893 -0.8022 30988TIP3 H249539 9.722 5.911 1.281 -2.0930 -0.7676 0.5070 30989TIP3 OH249540 4.933 6.406 1.105 -0.7801 -0.4793 -0.5073 30989TIP3 H149541 4.948 6.436 1.195 -0.4103 -1.3552 -0.2674 30989TIP3 H249542 4.950 6.312 1.108 0.8170 -0.2819 -1.8304 30990TIP3 OH249543 8.834 7.655 12.762 -0.3537 0.0499 0.4393 30990TIP3 H149544 8.747 7.622 12.739 -0.1899 0.5543 -0.9519 30990TIP3 H249545 8.876 7.675 12.679 0.3640 1.6907 1.1428 30991TIP3 OH249546 1.655 5.457 2.596 -0.0372 0.1696 -0.6478 30991TIP3 H149547 1.605 5.459 2.678 3.4258 0.8438 1.6929 30991TIP3 H249548 1.656 5.365 2.570 1.2140 -0.6187 1.8503 30992TIP3 OH249549 0.016 9.798 10.148 -0.0955 0.0038 0.7938 30992TIP3 H149550 0.015 9.889 10.120 0.0122 0.0900 1.0652 30992TIP3 H249551 0.096 9.762 10.111 -1.4569 -0.7396 -1.6480 30993TIP3 OH249552 6.439 3.395 12.814 0.4901 -0.1363 -0.0187 30993TIP3 H149553 6.403 3.465 12.760 -1.2546 0.7461 2.1494 30993TIP3 H249554 6.392 3.317 12.787 -2.7453 0.8570 2.2088 30994TIP3 OH249555 10.284 3.684 2.573 0.7432 0.3943 -0.2592 30994TIP3 H149556 10.316 3.604 2.614 1.4396 -0.3026 -2.0632 30994TIP3 H249557 10.362 3.727 2.539 0.1859 0.7484 -1.1425 30995TIP3 OH249558 10.182 5.202 1.795 0.6715 -0.3265 -0.2266 30995TIP3 H149559 10.228 5.122 1.769 -0.7472 -1.1481 -0.3244 30995TIP3 H249560 10.202 5.264 1.725 2.6621 -0.2030 0.3897 30996TIP3 OH249561 10.015 9.457 10.901 0.3237 0.4180 0.3642 30996TIP3 H149562 9.930 9.444 10.858 0.9889 -1.2215 -0.5310 30996TIP3 H249563 10.079 9.428 10.837 1.5279 0.8289 1.3560 30997TIP3 OH249564 7.817 7.233 0.150 -1.4287 0.3394 0.3652 30997TIP3 H149565 7.731 7.274 0.146 -0.3647 2.6032 -1.0156 30997TIP3 H249566 7.798 7.139 0.152 -3.9293 0.7887 1.6336 30998TIP3 OH249567 8.592 8.408 2.940 -0.4420 0.4626 0.0009 30998TIP3 H149568 8.511 8.417 2.889 -2.6004 -2.4728 2.5910 30998TIP3 H249569 8.582 8.471 3.011 -1.5830 -1.3052 1.4995 30999TIP3 OH249570 2.623 11.181 12.229 0.1604 0.3242 -0.0273 30999TIP3 H149571 2.616 11.094 12.189 1.8595 0.1289 0.0313 30999TIP3 H249572 2.613 11.165 12.323 -1.5817 0.4934 -0.1487 31000TIP3 OH249573 1.626 6.524 0.384 0.0662 -0.2325 -0.0457 31000TIP3 H149574 1.561 6.508 0.316 0.9318 -0.7536 -0.7591 31000TIP3 H249575 1.592 6.600 0.431 -2.0018 -1.5934 0.7876 31001TIP3 OH249576 9.664 2.930 11.180 0.0945 0.3952 0.0789 31001TIP3 H149577 9.702 2.915 11.093 0.5315 0.2967 0.2824 31001TIP3 H249578 9.740 2.938 11.238 -0.1489 -2.4323 0.9456 31002TIP3 OH249579 10.468 10.452 1.150 -0.4820 0.3745 0.2006 31002TIP3 H149580 10.497 10.527 1.203 1.7640 -0.1725 -0.1443 31002TIP3 H249581 10.411 10.489 1.084 -0.4488 1.5877 0.8292 31003TIP3 OH249582 9.850 9.942 2.870 0.1714 -0.3343 -0.0760 31003TIP3 H149583 9.837 10.034 2.894 1.6213 -0.0939 -0.1468 31003TIP3 H249584 9.761 9.910 2.851 -0.5631 0.5836 1.5376 31004TIP3 OH249585 6.159 5.275 10.126 -0.2448 -0.4191 -0.7790 31004TIP3 H149586 6.078 5.324 10.112 -0.3315 -0.2519 0.2484 31004TIP3 H249587 6.182 5.241 10.039 -1.9675 -1.3263 -0.9174 31005TIP3 OH249588 6.341 0.041 13.339 0.2533 0.3678 -0.5534 31005TIP3 H149589 6.343 0.024 13.245 1.1330 -0.1948 -0.4494 31005TIP3 H249590 6.300 -0.037 13.376 -0.0978 0.5908 -0.4737 31006TIP3 OH249591 8.606 5.490 13.277 -0.0005 -0.1284 -0.0921 31006TIP3 H149592 8.601 5.472 13.371 0.6999 -2.4719 -0.4549 31006TIP3 H249593 8.550 5.567 13.265 -0.1796 0.1925 2.2059 31007TIP3 OH249594 9.532 5.327 2.167 -0.1991 0.5686 0.0481 31007TIP3 H149595 9.518 5.305 2.259 3.2334 0.8452 0.7553 31007TIP3 H249596 9.528 5.243 2.121 -3.5061 0.5839 0.0722 31008TIP3 OH249597 11.330 4.627 2.977 -0.4126 0.3818 -0.0786 31008TIP3 H149598 11.366 4.701 3.026 -2.0549 -0.4381 2.5477 31008TIP3 H249599 11.240 4.618 3.009 -1.5765 -0.3869 -3.1531 31009TIP3 OH249600 3.305 3.587 12.222 -0.5246 -0.5367 0.1100 31009TIP3 H149601 3.255 3.659 12.183 0.2086 0.0554 0.2302 31009TIP3 H249602 3.316 3.613 12.314 0.0921 -0.6038 0.0606 31010TIP3 OH249603 9.986 1.212 3.366 0.5374 -0.9953 0.5828 31010TIP3 H149604 10.055 1.220 3.301 0.5883 0.0652 0.7445 31010TIP3 H249605 10.031 1.191 3.448 0.8823 1.1884 1.0240 31011TIP3 OH249606 10.930 2.464 4.254 -0.2963 -0.0743 -0.1329 31011TIP3 H149607 10.954 2.552 4.282 -0.3207 0.0330 -0.4400 31011TIP3 H249608 10.854 2.442 4.306 -2.0913 1.2264 -2.0278 31012TIP3 OH249609 9.108 11.524 4.105 1.0456 0.0410 0.2549 31012TIP3 H149610 9.169 11.466 4.060 1.4342 -0.1800 1.0385 31012TIP3 H249611 9.163 11.572 4.167 0.8507 1.7781 -0.8708 31013TIP3 OH249612 0.045 11.308 1.539 0.9489 -0.1783 0.5492 31013TIP3 H149613 0.028 11.230 1.593 -1.4787 0.4687 0.8640 31013TIP3 H249614 0.020 11.382 1.595 -0.2123 0.5965 -0.9151 31014TIP3 OH249615 10.958 6.781 1.296 -0.3598 -0.0544 -0.0286 31014TIP3 H149616 10.875 6.733 1.296 0.2574 -1.1668 -0.2867 31014TIP3 H249617 10.984 6.785 1.388 -0.7296 0.3619 0.0595 31015TIP3 OH249618 10.156 3.853 0.872 0.1062 0.8474 0.4351 31015TIP3 H149619 10.128 3.842 0.963 0.5465 0.8397 0.5677 31015TIP3 H249620 10.164 3.947 0.860 1.5517 0.7910 0.8575 31016TIP3 OH249621 5.810 6.629 4.474 -0.0885 -0.2252 -0.4510 31016TIP3 H149622 5.860 6.563 4.522 1.6175 0.8739 -0.6254 31016TIP3 H249623 5.820 6.709 4.525 -1.0882 0.2047 -0.8910 31017TIP3 OH249624 0.111 5.292 4.088 -0.3572 0.3364 -0.3335 31017TIP3 H149625 0.171 5.359 4.053 -0.3461 -0.0846 -1.1409 31017TIP3 H249626 0.035 5.342 4.117 0.8275 1.0252 1.8158 31018TIP3 OH249627 8.263 1.095 3.830 0.3774 0.1416 1.0694 31018TIP3 H149628 8.300 1.120 3.746 0.1508 -1.7579 0.3634 31018TIP3 H249629 8.266 1.175 3.882 0.2340 1.4430 -0.8329 31019TIP3 OH249630 1.758 10.850 4.444 -0.6566 0.4199 0.0096 31019TIP3 H149631 1.767 10.869 4.351 -0.7689 -0.3530 -0.1651 31019TIP3 H249632 1.668 10.873 4.465 -1.3813 -1.6039 -0.6304 31020TIP3 OH249633 10.324 1.214 13.077 0.1833 0.1283 1.1566 31020TIP3 H149634 10.393 1.279 13.067 -0.2802 0.2984 -1.7299 31020TIP3 H249635 10.248 1.264 13.108 0.5603 0.4608 1.5503 31021TIP3 OH249636 1.987 4.431 1.317 0.2286 -0.6597 -0.0849 31021TIP3 H149637 2.037 4.350 1.325 1.1220 -0.5098 -2.9441 31021TIP3 H249638 2.053 4.498 1.297 -0.8449 -0.0877 -1.9787 31022TIP3 OH249639 3.617 4.080 10.344 0.3114 -0.3822 -0.4407 31022TIP3 H149640 3.580 3.995 10.368 -0.4785 0.9113 3.7306 31022TIP3 H249641 3.708 4.061 10.322 0.2828 -2.2700 0.8544 31023TIP3 OH249642 3.582 8.146 1.159 0.2301 -0.0588 0.4621 31023TIP3 H149643 3.506 8.204 1.161 -0.0981 -0.4501 -0.2098 31023TIP3 H249644 3.652 8.195 1.202 -0.6223 -0.0093 1.8428 31024TIP3 OH249645 8.599 10.078 9.674 -0.5656 -0.6943 -0.4175 31024TIP3 H149646 8.619 9.985 9.660 0.6199 -0.4389 -0.4838 31024TIP3 H249647 8.637 10.098 9.760 -0.5860 -0.2104 -0.5202 31025TIP3 OH249648 2.266 8.649 8.907 -0.1303 0.4652 -0.0196 31025TIP3 H149649 2.224 8.574 8.949 -0.2623 0.8638 0.5611 31025TIP3 H249650 2.250 8.723 8.966 0.1988 0.9063 -0.4700 31026TIP3 OH249651 3.004 2.423 9.794 -0.5560 -0.4486 0.1177 31026TIP3 H149652 3.046 2.452 9.713 -2.2594 -1.0379 -1.0532 31026TIP3 H249653 3.053 2.345 9.820 -1.1055 -1.3801 -1.4544 31027TIP3 OH249654 5.835 7.351 2.575 0.2799 -0.0959 -0.5704 31027TIP3 H149655 5.821 7.297 2.653 3.1430 0.1045 0.2025 31027TIP3 H249656 5.882 7.294 2.515 -0.2144 0.3489 -1.3991 31028TIP3 OH249657 8.710 6.151 9.784 -0.4742 -0.0200 -0.0271 31028TIP3 H149658 8.618 6.150 9.812 -0.9874 0.7176 -1.5740 31028TIP3 H249659 8.732 6.244 9.778 0.6046 -0.1974 1.0101 31029TIP3 OH249660 0.915 0.151 13.161 0.5646 -0.0424 -0.0735 31029TIP3 H149661 0.863 0.224 13.195 -1.9176 -0.1125 -3.2684 31029TIP3 H249662 0.983 0.192 13.108 1.1716 -0.0545 0.6695 31030TIP3 OH249663 9.631 5.238 2.773 -0.3290 0.1088 0.3523 31030TIP3 H149664 9.605 5.321 2.733 1.1376 -0.0570 -1.0467 31030TIP3 H249665 9.722 5.225 2.745 0.1925 -0.9064 2.3630 31031TIP3 OH249666 0.713 9.213 12.482 -0.2063 0.3202 -0.1712 31031TIP3 H149667 0.668 9.150 12.426 0.1801 0.1357 -0.2756 31031TIP3 H249668 0.651 9.231 12.553 -0.1232 -0.5414 0.1201 31032TIP3 OH249669 0.509 7.031 0.616 0.5945 -0.2590 -0.0783 31032TIP3 H149670 0.482 7.037 0.525 0.4727 -1.2242 -0.1163 31032TIP3 H249671 0.430 7.002 0.662 0.4606 0.8852 0.4543 31033TIP3 OH249672 1.437 2.971 13.560 0.3762 0.5487 -0.0607 31033TIP3 H149673 1.519 2.947 13.516 1.4293 -1.1621 2.6228 31033TIP3 H249674 1.389 2.889 13.567 -0.6277 1.1535 0.2764 31034TIP3 OH249675 3.508 5.556 10.458 -0.3809 -0.5106 0.3409 31034TIP3 H149676 3.477 5.635 10.414 -1.4364 -1.0931 -0.0004 31034TIP3 H249677 3.602 5.567 10.465 -0.5647 0.9887 0.7132 31035TIP3 OH249678 8.663 11.597 2.051 0.1062 -0.7149 -0.4904 31035TIP3 H149679 8.645 11.609 2.144 -0.1918 -3.0225 -0.1916 31035TIP3 H249680 8.599 11.532 2.022 1.6233 -1.7203 -1.7654 31036TIP3 OH249681 10.922 1.427 9.924 0.2359 -0.2308 0.0414 31036TIP3 H149682 10.970 1.501 9.889 -1.2216 0.4560 -0.5995 31036TIP3 H249683 10.939 1.430 10.019 -0.9725 1.8533 0.2510 31037TIP3 OH249684 6.723 9.190 3.889 -0.3066 0.3105 -0.0786 31037TIP3 H149685 6.699 9.247 3.962 0.8916 1.3286 -0.4470 31037TIP3 H249686 6.745 9.251 3.818 -3.3797 -0.6206 -2.0016 31038TIP3 OH249687 10.715 6.020 2.803 -0.3891 -0.0196 -0.2960 31038TIP3 H149688 10.732 5.999 2.711 1.0831 1.1501 -0.3299 31038TIP3 H249689 10.619 6.026 2.809 -0.4715 0.9318 -2.0061 31039TIP3 OH249690 2.399 7.856 9.936 0.6570 0.8995 -0.2776 31039TIP3 H149691 2.478 7.804 9.950 1.4866 2.1639 -0.1415 31039TIP3 H249692 2.393 7.866 9.841 1.0793 1.4115 -0.2554 31040TIP3 OH249693 3.046 5.494 3.421 0.1246 0.0876 -0.2646 31040TIP3 H149694 3.054 5.425 3.355 -0.2104 0.8120 -1.0884 31040TIP3 H249695 3.133 5.498 3.462 0.4534 -0.1293 -0.9201 31041TIP3 OH249696 9.116 3.672 2.290 -0.3908 0.1566 0.1479 31041TIP3 H149697 9.040 3.695 2.342 0.2925 1.9574 0.4353 31041TIP3 H249698 9.104 3.718 2.207 -0.8528 -1.6648 -0.8437 31042TIP3 OH249699 9.460 6.972 13.214 -0.2772 0.0634 0.1407 31042TIP3 H149700 9.449 6.967 13.119 -2.4383 3.6341 0.0513 31042TIP3 H249701 9.540 7.024 13.226 0.8584 -1.6464 0.4035 31043TIP3 OH249702 9.315 7.948 11.187 -0.3000 -0.0613 -0.0537 31043TIP3 H149703 9.299 7.861 11.151 1.7655 -0.5977 0.1701 31043TIP3 H249704 9.337 7.931 11.279 1.4790 0.5094 -0.3410 31044TIP3 OH249705 2.497 5.089 12.044 -0.1462 -0.2714 -0.0821 31044TIP3 H149706 2.551 5.014 12.070 -1.3809 -1.5037 -0.9371 31044TIP3 H249707 2.526 5.111 11.956 -0.6233 -0.5279 -0.3008 31045TIP3 OH249708 7.863 0.887 1.585 0.1762 -0.3186 -0.3632 31045TIP3 H149709 7.794 0.835 1.625 0.9710 -0.6228 0.6406 31045TIP3 H249710 7.833 0.901 1.495 -0.2054 -2.2336 -0.5635 31046TIP3 OH249711 11.448 9.078 1.930 -0.1819 -0.1492 -0.1812 31046TIP3 H149712 11.479 9.046 1.845 1.0322 0.4792 0.0044 31046TIP3 H249713 11.375 9.020 1.952 -0.3075 -0.5293 -1.4936 31047TIP3 OH249714 2.592 11.537 13.315 -0.1898 0.2970 0.3964 31047TIP3 H149715 2.665 11.570 13.263 -1.8382 0.5623 -1.9204 31047TIP3 H249716 2.522 11.600 13.300 -1.1009 -0.2665 2.0595 31048TIP3 OH249717 9.671 4.940 12.477 -0.3635 0.0563 -0.0886 31048TIP3 H149718 9.692 4.972 12.390 -0.0033 -2.5771 -1.0601 31048TIP3 H249719 9.755 4.913 12.514 -0.7134 -0.4096 0.3849 31049TIP3 OH249720 7.187 4.538 12.251 0.6567 -0.0929 0.4626 31049TIP3 H149721 7.129 4.488 12.308 -1.9266 -2.3895 -3.6683 31049TIP3 H249722 7.145 4.623 12.242 0.4966 -0.1004 1.0800 31050TIP3 OH249723 1.460 7.174 4.053 0.7989 -0.4282 -0.2940 31050TIP3 H149724 1.397 7.157 4.124 -0.9977 0.6060 -1.5557 31050TIP3 H249725 1.510 7.250 4.083 -0.4468 0.4643 -0.3804 31051TIP3 OH249726 0.373 8.315 2.237 -0.7971 0.1283 -0.2998 31051TIP3 H149727 0.370 8.381 2.306 -1.5298 0.6894 -0.8519 31051TIP3 H249728 0.454 8.335 2.189 0.3617 -1.0052 1.0704 31052TIP3 OH249729 7.811 0.692 11.834 0.0439 -0.4071 -0.0191 31052TIP3 H149730 7.889 0.687 11.779 0.3702 -1.5769 0.5145 31052TIP3 H249731 7.816 0.778 11.876 -0.0722 0.4043 -1.5757 31053TIP3 OH249732 10.111 2.781 3.116 -0.0672 0.6094 0.3061 31053TIP3 H149733 10.050 2.793 3.043 -0.7908 1.0677 0.9696 31053TIP3 H249734 10.122 2.869 3.153 0.7764 0.4854 0.3779 31054TIP3 OH249735 0.443 10.834 2.606 0.0504 0.2434 -0.2193 31054TIP3 H149736 0.451 10.739 2.596 -0.0371 0.4081 -2.4239 31054TIP3 H249737 0.350 10.849 2.622 0.2874 -0.1032 1.7060 31055TIP3 OH249738 11.102 11.512 12.546 -0.3486 -0.5659 -0.6605 31055TIP3 H149739 11.146 11.559 12.617 -0.0631 0.7458 -1.6679 31055TIP3 H249740 11.122 11.420 12.562 2.2921 -0.0759 -0.7205 31056TIP3 OH249741 5.929 7.580 3.403 0.1743 -0.2333 0.0942 31056TIP3 H149742 5.950 7.670 3.377 2.0082 -1.6287 -4.0599 31056TIP3 H249743 6.009 7.548 3.446 -0.3567 -0.0498 1.2625 31057TIP3 OH249744 0.064 3.903 0.537 -0.5372 -0.2885 -0.0533 31057TIP3 H149745 0.143 3.927 0.490 -0.8332 1.0911 0.1162 31057TIP3 H249746 0.080 3.814 0.567 0.7257 -0.2187 -0.4814 31058TIP3 OH249747 3.066 5.059 12.143 0.0527 0.3656 0.1827 31058TIP3 H149748 3.071 5.120 12.069 -0.1412 0.7599 0.4866 31058TIP3 H249749 3.155 5.054 12.176 0.2152 -0.1128 -0.3099 31059TIP3 OH249750 4.578 5.416 0.863 -1.0851 0.0795 0.1551 31059TIP3 H149751 4.536 5.467 0.932 0.4525 2.0738 -0.2761 31059TIP3 H249752 4.601 5.480 0.797 0.9559 -1.1726 -0.4427 31060TIP3 OH249753 2.136 8.443 3.960 -0.4608 -0.5506 0.6602 31060TIP3 H149754 2.133 8.451 4.056 0.6131 0.5531 0.6244 31060TIP3 H249755 2.077 8.511 3.929 0.9853 0.7006 0.5268 31061TIP3 OH249756 7.933 4.500 3.707 -0.0474 0.0499 -0.7037 31061TIP3 H149757 8.020 4.494 3.666 -0.3937 -2.7046 -1.2390 31061TIP3 H249758 7.949 4.481 3.799 -0.0320 -0.0998 -0.7367 31062TIP3 OH249759 8.047 10.482 0.612 -0.1536 0.7301 0.3016 31062TIP3 H149760 7.952 10.473 0.610 -0.1338 0.0665 1.5537 31062TIP3 H249761 8.079 10.424 0.543 -0.6064 0.2745 0.4780 31063TIP3 OH249762 5.904 10.203 9.083 -0.3441 0.6198 0.1576 31063TIP3 H149763 5.809 10.188 9.091 -0.6450 2.0603 -0.4275 31063TIP3 H249764 5.913 10.298 9.084 1.0208 0.5217 -0.7705 31064TIP3 OH249765 3.061 4.805 2.895 0.2745 -0.6980 -0.4859 31064TIP3 H149766 3.005 4.762 2.831 0.3298 0.6502 -1.4751 31064TIP3 H249767 3.053 4.898 2.876 1.1687 -0.3322 0.7609 31065TIP3 OH249768 4.595 3.984 3.892 -0.0844 -0.5575 0.0832 31065TIP3 H149769 4.554 4.061 3.931 -0.1532 0.3684 -1.7257 31065TIP3 H249770 4.660 4.019 3.831 0.7060 -1.9597 0.0684 31066TIP3 OH249771 10.039 4.948 2.657 0.3606 0.1319 -0.5062 31066TIP3 H149772 10.054 5.010 2.585 -0.2998 -0.2422 -0.9772 31066TIP3 H249773 9.981 4.995 2.717 0.9839 0.4784 -0.1571 31067TIP3 OH249774 1.233 6.131 1.641 1.1491 -0.4669 -0.2412 31067TIP3 H149775 1.140 6.153 1.644 1.7475 2.4406 1.2246 31067TIP3 H249776 1.244 6.065 1.710 0.5421 1.1902 1.5344 31068TIP3 OH249777 3.564 10.553 9.825 0.1575 0.1379 -0.1834 31068TIP3 H149778 3.635 10.519 9.771 -0.1077 1.5140 -1.4504 31068TIP3 H249779 3.507 10.477 9.840 1.1389 -0.6544 -0.3443 31069TIP3 OH249780 5.722 2.609 2.146 -0.3054 -0.6155 -0.2169 31069TIP3 H149781 5.725 2.618 2.241 -0.7945 1.2753 -0.3281 31069TIP3 H249782 5.729 2.699 2.113 -1.5688 -1.0689 -1.9098 31070TIP3 OH249783 3.006 8.343 13.181 -0.3642 -0.7108 0.3688 31070TIP3 H149784 2.974 8.387 13.260 -0.9148 0.5045 -0.5111 31070TIP3 H249785 2.938 8.358 13.115 0.1543 -1.5797 -0.3918 31071TIP3 OH249786 8.953 3.712 10.979 -0.0966 0.1480 0.0750 31071TIP3 H149787 8.982 3.791 11.025 -0.6410 0.9714 -0.9679 31071TIP3 H249788 8.900 3.744 10.907 0.7080 -1.1176 -1.1254 31072TIP3 OH249789 1.108 5.629 2.015 -0.4931 0.1010 -0.1572 31072TIP3 H149790 1.184 5.653 2.067 -0.1905 -0.9759 -0.0876 31072TIP3 H249791 1.143 5.595 1.933 -0.7967 -2.0348 0.5442 31073TIP3 OH249792 11.174 3.514 2.706 -0.3063 -0.1039 0.7880 31073TIP3 H149793 11.126 3.489 2.626 1.6221 -1.6386 0.0237 31073TIP3 H249794 11.113 3.493 2.777 -1.3399 -0.5926 -0.1956 31074TIP3 OH249795 11.278 8.387 2.733 0.1427 0.0540 -0.1783 31074TIP3 H149796 11.232 8.306 2.756 0.9661 -0.3654 0.0636 31074TIP3 H249797 11.342 8.360 2.667 2.3623 -0.1286 1.8656 31075TIP3 OH249798 5.499 9.772 3.676 0.1143 -0.6318 -0.2317 31075TIP3 H149799 5.487 9.794 3.583 0.4952 1.5326 0.1687 31075TIP3 H249800 5.579 9.721 3.678 0.4216 -0.2030 -1.0558 31076TIP3 OH249801 3.991 5.627 11.187 -0.2240 -0.6798 -0.2434 31076TIP3 H149802 4.038 5.546 11.203 -1.4166 -1.3254 0.0800 31076TIP3 H249803 3.981 5.667 11.273 1.0604 0.2283 -0.4924 31077TIP3 OH249804 0.705 0.731 11.822 0.6155 -0.3551 -0.1681 31077TIP3 H149805 0.780 0.738 11.880 0.0086 -0.2688 0.6203 31077TIP3 H249806 0.734 0.672 11.753 0.7638 -1.8939 1.1605 31078TIP3 OH249807 6.393 7.269 1.155 -0.2660 0.9614 0.2071 31078TIP3 H149808 6.408 7.363 1.155 -1.0240 1.0889 0.0081 31078TIP3 H249809 6.330 7.254 1.226 0.3250 0.5226 0.6481 31079TIP3 OH249810 4.044 5.836 1.633 0.3754 0.2278 0.1451 31079TIP3 H149811 4.136 5.838 1.605 0.1726 0.0565 -0.5344 31079TIP3 H249812 4.046 5.871 1.722 1.0261 0.7479 -0.0634 31080TIP3 OH249813 9.233 9.331 12.805 -0.9751 -0.1749 0.2371 31080TIP3 H149814 9.272 9.326 12.717 -1.1255 0.7448 0.1107 31080TIP3 H249815 9.197 9.419 12.810 0.3709 0.3226 1.8034 31081TIP3 OH249816 0.760 8.066 12.809 0.0627 -0.1715 -0.4508 31081TIP3 H149817 0.698 8.011 12.761 0.2073 0.1977 -1.0692 31081TIP3 H249818 0.845 8.044 12.772 0.2105 -0.0834 -0.1689 31082TIP3 OH249819 6.927 7.893 11.282 -0.3546 0.5107 -0.3307 31082TIP3 H149820 6.849 7.898 11.338 -2.5844 -0.4730 -3.1038 31082TIP3 H249821 6.915 7.813 11.231 1.6309 1.2369 -2.0992 31083TIP3 OH249822 5.651 2.434 10.853 -0.3942 -0.2257 -0.1728 31083TIP3 H149823 5.731 2.394 10.888 -1.1053 -0.7918 0.8642 31083TIP3 H249824 5.647 2.520 10.895 0.2496 0.2806 -1.1069 31084TIP3 OH249825 1.284 11.192 2.584 -0.3799 0.2581 0.2931 31084TIP3 H149826 1.237 11.276 2.588 -0.2042 0.4737 -1.3744 31084TIP3 H249827 1.235 11.141 2.519 0.1055 -0.5603 0.5603 31085TIP3 OH249828 9.180 4.886 0.919 -0.0162 -0.0381 0.2671 31085TIP3 H149829 9.140 4.829 0.853 -1.2925 0.7423 0.3453 31085TIP3 H249830 9.133 4.969 0.911 0.5090 0.3976 1.4780 31086TIP3 OH249831 0.649 8.117 2.634 0.0637 -0.4386 -0.2268 31086TIP3 H149832 0.743 8.113 2.616 0.4024 -0.4645 1.3454 31086TIP3 H249833 0.622 8.203 2.603 0.3290 -0.9015 -1.8211 31087TIP3 OH249834 4.722 1.619 2.216 -0.3410 -0.1405 -0.7655 31087TIP3 H149835 4.745 1.709 2.241 2.1905 -0.8649 -0.1654 31087TIP3 H249836 4.660 1.629 2.144 -0.8708 2.0737 -0.0905 31088TIP3 OH249837 10.874 1.282 1.644 -0.2355 0.1090 -0.6613 31088TIP3 H149838 10.786 1.316 1.660 -0.5713 -1.1845 0.4198 31088TIP3 H249839 10.869 1.243 1.556 -0.4100 1.0397 -1.0699 31089TIP3 OH249840 0.244 0.202 9.872 -0.1571 -0.2613 -0.6613 31089TIP3 H149841 0.261 0.228 9.782 1.0821 -0.6480 -0.5668 31089TIP3 H249842 0.260 0.282 9.923 -0.3125 -0.1827 -0.7360 31090TIP3 OH249843 1.418 1.285 2.345 -0.4919 0.1534 -0.3324 31090TIP3 H149844 1.373 1.260 2.264 -2.0287 0.3154 0.4443 31090TIP3 H249845 1.351 1.277 2.413 0.4267 1.2467 0.7347 31091TIP3 OH249846 9.392 9.972 0.602 0.3654 -0.2458 0.0027 31091TIP3 H149847 9.450 10.026 0.657 1.5711 0.6480 -2.0210 31091TIP3 H249848 9.363 9.902 0.660 0.1566 1.5648 2.2616 31092TIP3 OH249849 7.852 6.050 1.148 -0.2094 0.1955 0.8854 31092TIP3 H149850 7.770 6.089 1.179 -2.1852 -1.8655 -1.2901 31092TIP3 H249851 7.857 5.966 1.194 -0.3882 -0.5346 -0.3760 31093TIP3 OH249852 2.580 0.147 5.352 -0.2928 -0.0832 0.0945 31093TIP3 H149853 2.626 0.197 5.419 0.4974 0.0736 -0.5519 31093TIP3 H249854 2.649 0.098 5.307 -0.8552 -0.4698 -0.3622 31094TIP3 OH249855 8.437 3.528 11.270 0.0188 1.0181 -0.2884 31094TIP3 H149856 8.351 3.516 11.229 -0.0327 0.5795 -0.0557 31094TIP3 H249857 8.492 3.459 11.231 -0.5153 -0.6722 1.7288 31095TIP3 OH249858 4.081 1.629 13.101 -0.1372 -0.0883 0.2019 31095TIP3 H149859 4.168 1.589 13.105 -0.0550 0.0041 -0.5410 31095TIP3 H249860 4.048 1.608 13.014 -1.4934 -1.3952 0.9809 31096TIP3 OH249861 2.305 8.454 12.947 -0.1484 0.8957 0.1685 31096TIP3 H149862 2.280 8.361 12.948 -0.9576 1.0507 3.0961 31096TIP3 H249863 2.385 8.456 12.894 -0.4986 -1.3400 -0.5759 31097TIP3 OH249864 9.312 4.605 9.816 0.3264 -0.1290 -0.1858 31097TIP3 H149865 9.233 4.564 9.852 0.3388 -0.0365 -0.0506 31097TIP3 H249866 9.381 4.581 9.878 0.8869 -2.1735 -1.4938 31098TIP3 OH249867 9.414 6.099 3.146 0.3427 0.0128 0.1246 31098TIP3 H149868 9.458 6.154 3.082 1.5235 0.0343 0.9146 31098TIP3 H249869 9.352 6.047 3.095 -2.1470 3.2627 -0.4620 31099TIP3 OH249870 0.092 8.397 2.839 0.2846 -0.5533 0.7388 31099TIP3 H149871 0.076 8.442 2.922 1.5893 -0.9688 1.2370 31099TIP3 H249872 0.132 8.314 2.863 -1.2244 -1.6200 -0.2261 31100TIP3 OH249873 6.492 4.096 11.191 -0.2052 0.0504 0.6032 31100TIP3 H149874 6.581 4.102 11.224 -0.4273 -2.9825 2.0210 31100TIP3 H249875 6.498 4.131 11.101 2.2979 0.2381 0.7724 31101TIP3 OH249876 1.627 10.185 13.178 0.2024 -0.1103 -0.2453 31101TIP3 H149877 1.603 10.092 13.175 -0.1707 -0.0292 0.1963 31101TIP3 H249878 1.701 10.188 13.238 -0.1121 -0.0557 0.1448 31102TIP3 OH249879 9.831 9.615 4.469 0.0565 -0.1931 0.1695 31102TIP3 H149880 9.767 9.545 4.459 1.3766 -1.2475 -1.7556 31102TIP3 H249881 9.845 9.622 4.563 -4.2260 1.4753 0.9115 31103TIP3 OH249882 2.277 7.390 9.619 0.5850 0.0219 0.4849 31103TIP3 H149883 2.210 7.368 9.684 -0.3168 0.5135 -0.2424 31103TIP3 H249884 2.293 7.308 9.572 -0.0023 0.0433 0.2358 31104TIP3 OH249885 5.298 11.158 3.950 -0.4792 -0.2529 0.1699 31104TIP3 H149886 5.215 11.120 3.977 -1.2820 1.6157 0.4586 31104TIP3 H249887 5.284 11.185 3.859 -0.0042 -0.4304 0.0414 31105TIP3 OH249888 8.025 2.363 0.629 -0.4033 -1.1148 0.4185 31105TIP3 H149889 8.115 2.395 0.627 -0.7607 0.0656 1.5741 31105TIP3 H249890 8.032 2.269 0.614 1.0661 -1.1087 0.9257 31106TIP3 OH249891 7.306 3.088 4.167 0.6889 -0.4625 0.6635 31106TIP3 H149892 7.221 3.131 4.161 0.6089 -0.8115 -1.1345 31106TIP3 H249893 7.290 3.010 4.220 0.0060 -0.2453 0.7810 31107TIP3 OH249894 6.870 10.975 9.848 -0.0471 0.1104 -0.1627 31107TIP3 H149895 6.785 11.005 9.815 -0.4215 -0.3155 0.3850 31107TIP3 H249896 6.921 11.056 9.858 -1.0993 0.6288 1.4721 31108TIP3 OH249897 1.193 8.049 0.279 0.4723 0.2245 -0.1412 31108TIP3 H149898 1.221 8.111 0.346 0.5014 0.9877 -0.8426 31108TIP3 H249899 1.109 8.082 0.248 0.9327 0.4654 -1.1883 31109TIP3 OH249900 11.615 8.173 1.916 -0.1479 0.2407 -0.0946 31109TIP3 H149901 11.633 8.213 1.831 1.4072 -1.7907 -0.7936 31109TIP3 H249902 11.536 8.217 1.947 -0.3610 1.5094 -2.2608 31110TIP3 OH249903 10.179 1.141 8.781 -0.0609 0.4495 -0.7647 31110TIP3 H149904 10.252 1.163 8.724 0.2862 -1.0898 -0.9621 31110TIP3 H249905 10.130 1.074 8.732 0.0341 -0.6218 0.5675 31111TIP3 OH249906 2.280 7.491 1.706 0.7270 -0.2805 -0.5309 31111TIP3 H149907 2.374 7.479 1.691 1.4124 3.0062 0.3526 31111TIP3 H249908 2.255 7.563 1.648 -0.7707 0.2863 0.7453 31112TIP3 OH249909 10.229 5.373 2.380 0.8986 -0.0102 -0.4483 31112TIP3 H149910 10.313 5.416 2.395 0.6996 -0.2297 1.5401 31112TIP3 H249911 10.173 5.404 2.451 -0.0785 -1.4322 -0.5565 31113TIP3 OH249912 5.039 7.055 4.618 0.3111 -0.0605 -0.2940 31113TIP3 H149913 5.105 7.119 4.645 0.8517 -0.9626 0.6024 31113TIP3 H249914 4.988 7.038 4.697 -0.3874 -0.0899 -0.7439 31114TIP3 OH249915 9.290 5.699 1.458 0.2000 -0.6617 0.0829 31114TIP3 H149916 9.289 5.605 1.473 1.2602 -0.5404 1.0956 31114TIP3 H249917 9.365 5.731 1.508 0.4239 0.6073 -0.9903 31115TIP3 OH249918 10.636 8.823 12.649 -0.2888 -0.2719 -0.4378 31115TIP3 H149919 10.674 8.876 12.719 0.8048 -0.5359 -0.8125 31115TIP3 H249920 10.553 8.792 12.685 0.0294 -0.0107 0.5588 31116TIP3 OH249921 1.577 0.577 4.201 0.0011 0.4207 0.2176 31116TIP3 H149922 1.644 0.512 4.179 -0.4425 0.3383 -0.9222 31116TIP3 H249923 1.603 0.608 4.288 0.5492 -0.8504 0.5349 31117TIP3 OH249924 1.828 7.569 12.851 -0.4379 0.3590 0.4858 31117TIP3 H149925 1.788 7.573 12.764 -1.5086 0.2528 0.9560 31117TIP3 H249926 1.859 7.479 12.859 -1.2574 0.0829 0.6047 31118TIP3 OH249927 11.168 0.703 3.717 0.4337 -0.0334 0.4190 31118TIP3 H149928 11.241 0.657 3.759 -0.2704 -0.5498 1.0870 31118TIP3 H249929 11.176 0.680 3.624 -0.2571 -2.0090 0.8152 31119TIP3 OH249930 5.848 5.779 2.958 0.5045 0.1214 -0.2961 31119TIP3 H149931 5.785 5.775 3.030 0.3258 -0.9130 -0.5046 31119TIP3 H249932 5.921 5.725 2.987 0.0121 -1.1150 -1.2729 31120TIP3 OH249933 9.591 10.600 1.418 0.2496 -0.0627 0.0329 31120TIP3 H149934 9.546 10.652 1.484 -1.8322 -0.3082 -1.0858 31120TIP3 H249935 9.561 10.510 1.435 -0.7569 -0.0551 -1.5206 31121TIP3 OH249936 6.871 6.252 2.173 0.2322 -0.2961 -0.3600 31121TIP3 H149937 6.953 6.248 2.123 0.0151 -0.8603 -0.6799 31121TIP3 H249938 6.870 6.341 2.209 1.3379 -0.5038 0.2573 31122TIP3 OH249939 10.045 3.619 13.201 0.0895 0.2754 -0.4826 31122TIP3 H149940 9.958 3.646 13.173 -0.7131 -0.1671 1.4062 31122TIP3 H249941 10.056 3.658 13.287 1.6194 0.0069 -0.5147 31123TIP3 OH249942 7.911 2.448 13.575 0.3586 -1.0119 -0.3502 31123TIP3 H149943 7.818 2.461 13.594 -0.3186 -0.0038 -3.6941 31123TIP3 H249944 7.924 2.353 13.577 -1.3051 -1.3120 -1.8940 31124TIP3 OH249945 11.555 9.413 2.622 -0.4065 -0.1429 0.5529 31124TIP3 H149946 11.490 9.346 2.602 -1.0807 0.5129 0.4924 31124TIP3 H249947 11.621 9.405 2.552 -0.3877 -0.8479 0.6489 31125TIP3 OH249948 11.395 0.588 11.743 0.2595 0.0174 0.3177 31125TIP3 H149949 11.439 0.661 11.786 -1.5069 -0.8290 3.8600 31125TIP3 H249950 11.317 0.627 11.702 0.5855 0.4322 0.0775 31126TIP3 OH249951 4.873 8.826 4.080 -0.1071 -0.1092 -0.1001 31126TIP3 H149952 4.922 8.831 3.998 0.6300 0.3641 0.3576 31126TIP3 H249953 4.843 8.916 4.096 0.8600 0.0669 0.8022 31127TIP3 OH249954 4.160 9.757 3.158 0.0186 -0.2716 0.0929 31127TIP3 H149955 4.093 9.695 3.130 -0.6959 0.1490 0.8471 31127TIP3 H249956 4.196 9.720 3.239 0.3800 -0.2658 -0.0620 31128TIP3 OH249957 8.995 4.845 2.600 -0.7372 -0.0109 0.3061 31128TIP3 H149958 8.991 4.858 2.505 1.1576 -1.1918 0.0148 31128TIP3 H249959 8.956 4.758 2.613 1.3722 -1.0388 0.2277 31129TIP3 OH249960 9.785 6.564 2.956 -0.1326 -0.2407 0.2791 31129TIP3 H149961 9.858 6.558 3.017 1.7268 0.4423 -1.7460 31129TIP3 H249962 9.732 6.637 2.988 -0.3950 -1.1839 2.1692 31130TIP3 OH249963 10.994 9.930 3.353 -0.4304 0.5541 -0.2762 31130TIP3 H149964 11.050 9.866 3.309 -0.2200 0.1050 0.6115 31130TIP3 H249965 10.910 9.924 3.308 -0.6770 -0.9808 0.3178 31131TIP3 OH249966 8.429 10.551 3.845 0.5766 -0.0471 0.0281 31131TIP3 H149967 8.460 10.610 3.776 0.1380 0.9973 0.6897 31131TIP3 H249968 8.348 10.513 3.810 -0.4837 1.6348 0.4973 31132TIP3 OH249969 3.729 10.117 4.411 0.0127 -0.2608 -0.3546 31132TIP3 H149970 3.823 10.123 4.429 0.0518 -0.3642 -0.5277 31132TIP3 H249971 3.710 10.024 4.414 0.0116 -0.2774 -0.8076 31133TIP3 OH249972 0.682 11.116 11.639 0.0996 -0.4640 -0.2988 31133TIP3 H149973 0.747 11.156 11.581 0.2144 0.0901 0.2052 31133TIP3 H249974 0.679 11.173 11.716 -0.0591 -1.1858 0.2430 31134TIP3 OH249975 5.713 7.961 8.717 -0.0919 -0.0788 0.7328 31134TIP3 H149976 5.798 7.955 8.760 -0.9277 -1.4334 2.2849 31134TIP3 H249977 5.686 7.870 8.703 -1.4860 0.3139 0.6952 31135TIP3 OH249978 1.255 0.987 0.417 -0.1746 0.0851 -0.8927 31135TIP3 H149979 1.279 0.993 0.509 -1.0023 1.1836 -0.7292 31135TIP3 H249980 1.332 1.020 0.370 -0.2076 0.7118 -0.5216 31136TIP3 OH249981 7.410 6.228 0.066 0.3636 0.5765 -0.0899 31136TIP3 H149982 7.373 6.153 0.020 1.2514 0.1387 -0.0967 31136TIP3 H249983 7.410 6.202 0.158 2.2122 -0.1235 -0.2512 31137TIP3 OH249984 9.849 10.144 0.832 0.0506 -0.2573 -0.3249 31137TIP3 H149985 9.926 10.183 0.873 0.7578 -1.3800 -0.5544 31137TIP3 H249986 9.876 10.124 0.743 -0.2680 -1.3553 -0.1840 31138TIP3 OH249987 11.186 3.644 0.027 0.0203 -0.6055 0.1427 31138TIP3 H149988 11.266 3.672 0.071 1.4033 -0.0330 -2.5060 31138TIP3 H249989 11.119 3.703 0.061 1.6265 1.9024 -0.6787 31139TIP3 OH249990 5.609 2.143 3.029 0.2971 -0.2281 -0.3451 31139TIP3 H149991 5.590 2.178 3.116 -1.2157 1.0628 -1.1284 31139TIP3 H249992 5.664 2.066 3.045 -0.6756 -0.5596 1.7943 31140TIP3 OH249993 11.109 10.310 0.470 -0.6788 -0.2371 -0.1674 31140TIP3 H149994 11.074 10.370 0.536 -1.8214 -0.6948 -0.3222 31140TIP3 H249995 11.124 10.364 0.393 -2.1047 -0.1911 -0.4425 31141TIP3 OH249996 1.954 1.690 12.896 -0.6458 -0.2993 -0.3619 31141TIP3 H149997 1.891 1.657 12.833 -0.0808 0.4897 -1.3650 31141TIP3 H249998 1.921 1.661 12.981 -3.0669 1.1821 -0.7147 31142TIP3 OH249999 6.389 2.953 1.476 -0.6074 0.0815 -0.7753 31142TIP3 H150000 6.442 3.025 1.443 0.5502 -0.2675 0.2543 31142TIP3 H250001 6.373 2.898 1.399 1.5215 -0.4019 -0.9490 31143TIP3 OH250002 9.564 1.821 12.547 -0.0885 -0.0461 -0.0591 31143TIP3 H150003 9.485 1.839 12.598 -0.1366 2.6580 -0.9493 31143TIP3 H250004 9.532 1.799 12.459 0.0894 1.3357 -0.4998 31144TIP3 OH250005 7.459 1.189 1.368 -0.1223 0.2337 -0.4858 31144TIP3 H150006 7.463 1.267 1.423 1.1899 -0.6780 0.8007 31144TIP3 H250007 7.366 1.167 1.363 -0.4364 1.4327 -0.2431 31145TIP3 OH250008 0.956 8.355 4.630 0.0764 0.0740 -0.5694 31145TIP3 H150009 0.861 8.368 4.630 0.3394 2.7196 1.0271 31145TIP3 H250010 0.983 8.374 4.720 2.0822 -1.2589 -0.8197 31146TIP3 OH250011 4.134 9.095 0.026 -0.0258 0.0786 -0.7239 31146TIP3 H150012 4.190 9.018 0.031 -0.0959 0.0575 -0.1409 31146TIP3 H250013 4.126 9.124 0.117 1.6284 1.9516 -1.0913 31147TIP3 OH250014 10.176 5.871 0.483 0.5935 0.0506 -0.8819 31147TIP3 H150015 10.230 5.815 0.539 2.1048 1.9660 -0.3452 31147TIP3 H250016 10.169 5.822 0.401 2.9388 -0.3903 -0.8867 31148TIP3 OH250017 7.443 1.820 3.543 -0.0675 -0.2195 0.6730 31148TIP3 H150018 7.475 1.734 3.572 -2.1068 -0.9525 0.9326 31148TIP3 H250019 7.375 1.800 3.479 0.7197 1.2905 -0.7100 31149TIP3 OH250020 2.737 4.929 10.235 -0.5864 -0.8088 -0.6291 31149TIP3 H150021 2.714 4.839 10.213 -2.1847 -0.3700 -0.9072 31149TIP3 H250022 2.665 4.981 10.199 0.2333 0.5666 -0.3419 31150TIP3 OH250023 1.227 6.363 1.062 0.0697 0.5813 0.3725 31150TIP3 H150024 1.298 6.300 1.048 -0.1105 0.6170 -0.7465 31150TIP3 H250025 1.166 6.348 0.990 -1.0970 0.5319 1.3163 31151TIP3 OH250026 9.395 2.209 0.047 -0.5909 -0.1636 -0.3124 31151TIP3 H150027 9.421 2.145 -0.019 -1.1103 1.2876 -2.0098 31151TIP3 H250028 9.321 2.168 0.093 -0.6391 -0.9485 -1.0688 31152TIP3 OH250029 5.176 7.234 10.828 -0.5419 0.6491 0.1214 31152TIP3 H150030 5.113 7.165 10.810 -0.2396 0.1826 0.7950 31152TIP3 H250031 5.261 7.189 10.833 -0.2282 1.1887 -0.2554 31153TIP3 OH250032 9.989 10.295 2.740 -0.0008 -0.3551 0.1548 31153TIP3 H150033 9.928 10.306 2.667 0.1394 0.0352 0.0981 31153TIP3 H250034 10.023 10.206 2.729 2.9301 0.9272 -2.4864 31154TIP3 OH250035 1.192 6.844 1.529 -0.3377 -0.4057 -0.2211 31154TIP3 H150036 1.266 6.901 1.511 -0.0916 -0.7671 -0.3585 31154TIP3 H250037 1.230 6.765 1.567 -0.6499 -0.5965 -0.2984 31155TIP3 OH250038 10.639 4.432 9.814 0.7163 0.1824 0.5725 31155TIP3 H150039 10.652 4.513 9.765 0.9893 0.4086 1.0108 31155TIP3 H250040 10.722 4.384 9.805 -0.1748 -1.0875 -1.5412 31156TIP3 OH250041 0.061 0.078 4.466 -1.1168 0.4342 -0.7381 31156TIP3 H150042 0.038 0.171 4.465 -0.1919 0.6703 -0.3526 31156TIP3 H250043 0.145 0.074 4.512 -0.8048 -0.5148 -1.3640 31157TIP3 OH250044 7.479 8.838 2.230 -0.2236 0.0923 1.0120 31157TIP3 H150045 7.470 8.906 2.296 -0.3281 0.4576 0.6284 31157TIP3 H250046 7.462 8.756 2.277 -3.3668 0.5215 0.8843 31158TIP3 OH250047 1.336 5.200 13.337 0.2684 -0.2016 -0.4105 31158TIP3 H150048 1.300 5.231 13.254 -0.6052 -0.4193 -0.1349 31158TIP3 H250049 1.260 5.198 13.396 1.3964 3.2546 1.4439 31159TIP3 OH250050 7.571 8.631 2.018 -0.1921 0.5571 -0.2507 31159TIP3 H150051 7.633 8.634 1.946 -1.1994 0.5000 -1.1363 31159TIP3 H250052 7.555 8.723 2.040 -0.0518 0.5794 -0.2418 31160TIP3 OH250053 1.581 10.690 1.857 0.0177 0.2324 -0.2109 31160TIP3 H150054 1.526 10.634 1.912 -0.0581 -0.0987 -0.6162 31160TIP3 H250055 1.654 10.714 1.913 -0.1691 0.0746 0.1041 31161TIP3 OH250056 10.759 9.633 12.507 0.0179 0.1519 1.0951 31161TIP3 H150057 10.709 9.690 12.567 -1.7789 -0.3796 0.1870 31161TIP3 H250058 10.694 9.570 12.475 1.2218 -0.3651 -0.4407 31162TIP3 OH250059 10.263 6.899 9.478 0.5620 0.4634 -0.1643 31162TIP3 H150060 10.252 6.841 9.554 -0.4289 -0.9653 -1.3473 31162TIP3 H250061 10.349 6.876 9.443 0.8425 0.8293 0.2866 31163TIP3 OH250062 3.331 9.380 1.026 0.2769 0.3591 -0.1719 31163TIP3 H150063 3.387 9.314 0.984 -0.4692 0.2911 -1.0905 31163TIP3 H250064 3.392 9.435 1.075 0.8835 -1.2751 1.0089 31164TIP3 OH250065 0.281 4.747 3.645 -0.0978 -0.1508 -0.5174 31164TIP3 H150066 0.269 4.784 3.732 -1.6610 -1.9423 0.1076 31164TIP3 H250067 0.365 4.701 3.649 1.3397 2.2624 -0.9787 31165TIP3 OH250068 9.919 1.066 3.731 0.3011 0.1929 0.5155 31165TIP3 H150069 9.922 0.972 3.743 2.4043 0.2861 1.0413 31165TIP3 H250070 9.983 1.085 3.662 -0.3650 1.2038 0.1401 31166TIP3 OH250071 6.013 9.649 0.414 -0.0759 0.0131 -0.6810 31166TIP3 H150072 6.061 9.668 0.333 -1.7786 0.8929 -1.5283 31166TIP3 H250073 5.936 9.706 0.411 -0.7305 -0.6985 1.0612 31167TIP3 OH250074 0.270 7.260 9.563 0.0549 0.1072 -0.1478 31167TIP3 H150075 0.284 7.193 9.630 0.0549 0.6089 0.3691 31167TIP3 H250076 0.175 7.267 9.555 0.0642 -0.6373 -0.9067 31168TIP3 OH250077 5.698 6.212 3.882 0.2944 -0.2780 -0.1479 31168TIP3 H150078 5.690 6.117 3.875 0.0738 -0.1895 -1.2888 31168TIP3 H250079 5.608 6.243 3.886 0.3613 -0.1057 0.0051 31169TIP3 OH250080 1.942 3.951 13.115 0.1904 0.0379 -0.1428 31169TIP3 H150081 1.867 3.917 13.065 0.4723 1.8661 -1.9307 31169TIP3 H250082 1.911 3.952 13.205 -0.9756 -1.7406 -0.4549 31170TIP3 OH250083 3.094 8.528 3.311 -0.4491 -0.2963 0.5176 31170TIP3 H150084 3.160 8.492 3.252 0.3596 -0.1368 1.3171 31170TIP3 H250085 3.022 8.465 3.308 0.2704 -1.1350 0.6344 31171TIP3 OH250086 5.975 10.045 3.904 0.2905 0.2599 -0.1358 31171TIP3 H150087 6.002 10.070 3.992 0.0825 -0.7446 0.2283 31171TIP3 H250088 5.891 10.088 3.890 -0.0660 -0.2229 0.4779 31172TIP3 OH250089 5.681 5.770 1.568 0.0363 -0.4475 -0.3586 31172TIP3 H150090 5.762 5.726 1.595 0.2618 1.1798 1.8972 31172TIP3 H250091 5.615 5.701 1.566 1.0118 -1.4196 -0.0640 31173TIP3 OH250092 2.011 5.908 3.024 0.1103 0.0283 0.3456 31173TIP3 H150093 2.070 5.982 3.008 2.0821 -1.5220 0.1942 31173TIP3 H250094 1.999 5.868 2.938 -4.4953 2.5462 -0.5007 31174TIP3 OH250095 7.183 3.845 3.170 -0.0550 -0.1365 0.7101 31174TIP3 H150096 7.136 3.918 3.211 0.7806 0.9270 -0.1820 31174TIP3 H250097 7.118 3.774 3.166 -1.1766 0.8579 0.7180 31175TIP3 OH250098 0.188 7.138 13.059 0.2912 0.3571 -0.0762 31175TIP3 H150099 0.164 7.084 12.984 -0.7096 -0.1072 0.5579 31175TIP3 H250100 0.127 7.212 13.055 1.0108 0.9466 -0.3809 31176TIP3 OH250101 11.363 3.762 3.050 -0.1465 -0.4852 0.3876 31176TIP3 H150102 11.428 3.721 2.992 0.7191 0.3931 0.7127 31176TIP3 H250103 11.340 3.844 3.007 -0.1294 -0.2212 0.8809 31177TIP3 OH250104 0.576 1.444 11.975 -0.3715 -0.4768 0.4296 31177TIP3 H150105 0.618 1.527 11.953 2.8934 -1.3976 2.4308 31177TIP3 H250106 0.539 1.458 12.062 -0.1656 -0.9861 0.6023 31178TIP3 OH250107 8.490 5.883 2.499 0.4439 -0.1863 0.8406 31178TIP3 H150108 8.565 5.937 2.476 -0.4543 0.5961 -0.4160 31178TIP3 H250109 8.432 5.941 2.547 0.1300 -0.4402 0.7726 31179TIP3 OH250110 9.926 9.733 2.174 -0.1416 -0.2693 -0.4557 31179TIP3 H150111 9.979 9.801 2.215 -0.9193 1.0463 -1.5377 31179TIP3 H250112 9.841 9.739 2.218 0.3161 -1.7949 0.6894 31180TIP3 OH250113 11.063 5.805 0.557 0.2508 0.4668 -0.1505 31180TIP3 H150114 11.134 5.860 0.589 0.7055 0.5670 -1.2978 31180TIP3 H250115 11.050 5.832 0.466 -0.1887 -0.6356 -0.4327 31181TIP3 OH250116 11.046 9.054 11.890 -0.3966 -0.3715 -0.1050 31181TIP3 H150117 10.959 9.023 11.914 -0.2649 -0.8497 -0.2381 31181TIP3 H250118 11.047 9.146 11.917 -0.2717 -0.8614 1.6985 31182TIP3 OH250119 0.519 3.652 0.922 -1.1837 -0.7225 -0.2182 31182TIP3 H150120 0.480 3.635 1.008 -0.7086 2.1593 0.6729 31182TIP3 H250121 0.483 3.737 0.896 0.8513 -0.1850 -1.5316 31183TIP3 OH250122 6.938 7.068 2.225 0.3839 0.3316 -0.7972 31183TIP3 H150123 6.875 7.123 2.178 0.4132 0.8463 -0.2451 31183TIP3 H250124 6.951 7.113 2.308 0.6965 -0.3207 -0.4906 31184TIP3 OH250125 1.142 10.923 4.483 -0.0222 0.1663 -0.0783 31184TIP3 H150126 1.228 10.944 4.446 -0.4221 -1.5674 -2.2227 31184TIP3 H250127 1.160 10.855 4.548 0.5098 2.1713 2.0332 31185TIP3 OH250128 1.229 0.965 2.580 0.2353 0.2045 0.3995 31185TIP3 H150129 1.182 0.886 2.607 -1.0468 0.5900 -0.6160 31185TIP3 H250130 1.162 1.033 2.580 0.8556 0.8371 -0.8188 31186TIP3 OH250131 2.123 11.430 10.706 -0.1732 0.1003 0.2781 31186TIP3 H150132 2.073 11.441 10.787 -0.1806 -0.3563 0.3358 31186TIP3 H250133 2.111 11.339 10.682 0.1216 0.1445 -0.0494 31187TIP3 OH250134 0.552 3.648 0.314 -0.3127 0.1528 -0.0366 31187TIP3 H150135 0.485 3.582 0.294 0.6261 -0.8252 -0.0359 31187TIP3 H250136 0.502 3.721 0.350 -1.3170 -0.9479 0.9297 31188TIP3 OH250137 10.386 7.712 1.719 -0.2899 -0.0974 -0.6782 31188TIP3 H150138 10.444 7.686 1.791 -0.2376 -0.6052 -0.9055 31188TIP3 H250139 10.304 7.668 1.738 0.2410 -1.6847 -1.8677 31189TIP3 OH250140 0.267 0.901 1.926 0.0214 -0.4427 -0.1445 31189TIP3 H150141 0.176 0.871 1.924 0.7504 -2.9704 0.6168 31189TIP3 H250142 0.296 0.895 1.835 -0.2029 -0.9189 -0.1860 31190TIP3 OH250143 10.711 9.940 13.463 -0.4464 0.0324 0.2741 31190TIP3 H150144 10.669 9.857 13.485 -0.8879 0.3047 0.4721 31190TIP3 H250145 10.795 9.915 13.424 -0.6166 -0.5073 0.2482 31191TIP3 OH250146 3.461 10.872 4.169 -0.1396 -0.7279 -0.6579 31191TIP3 H150147 3.496 10.815 4.101 0.6269 -1.0872 0.0202 31191TIP3 H250148 3.512 10.953 4.161 -0.4965 -0.5259 -0.9277 31192TIP3 OH250149 1.218 4.835 12.805 -0.0013 0.6728 -0.0368 31192TIP3 H150150 1.129 4.818 12.772 0.2220 -1.7722 0.4159 31192TIP3 H250151 1.208 4.910 12.864 -1.6315 0.9081 -0.5696 31193TIP3 OH250152 0.442 4.137 0.267 0.5909 0.1205 0.0376 31193TIP3 H150153 0.417 4.126 0.176 -1.1071 1.3341 0.3108 31193TIP3 H250154 0.521 4.191 0.265 2.5892 -2.5882 -0.7886 31194TIP3 OH250155 1.457 1.039 10.714 0.0005 0.0236 -0.3349 31194TIP3 H150156 1.366 1.057 10.738 0.5588 0.9431 1.2591 31194TIP3 H250157 1.505 1.118 10.742 1.0240 0.4031 -2.9203 31195TIP3 OH250158 10.748 5.936 11.856 -0.0838 0.5324 -0.4427 31195TIP3 H150159 10.737 5.852 11.812 0.4140 -0.2681 0.9192 31195TIP3 H250160 10.695 5.928 11.936 -1.8801 2.3622 -1.3512 31196TIP3 OH250161 4.324 3.648 3.656 -0.0226 -0.1406 -0.0932 31196TIP3 H150162 4.368 3.695 3.727 0.9566 1.5760 -1.7254 31196TIP3 H250163 4.303 3.717 3.592 -1.4258 -1.5312 -1.2039 31197TIP3 OH250164 4.247 8.819 4.286 -0.6496 -0.0320 0.5997 31197TIP3 H150165 4.284 8.734 4.308 1.4366 0.6141 -0.1893 31197TIP3 H250166 4.176 8.800 4.225 1.5789 -1.0983 -1.8086 31198TIP3 OH250167 10.379 9.401 13.347 -0.4546 0.3331 0.1308 31198TIP3 H150168 10.338 9.487 13.353 0.7405 0.9593 -0.3998 31198TIP3 H250169 10.473 9.418 13.355 -0.0599 -0.7221 -1.6642 31199TIP3 OH250170 0.588 6.215 4.346 0.4512 0.7365 -0.2199 31199TIP3 H150171 0.652 6.215 4.416 0.7043 -1.9492 -0.3456 31199TIP3 H250172 0.503 6.222 4.391 0.7073 1.4918 0.1517 31200TIP3 OH250173 8.281 2.430 10.876 0.7558 0.2804 0.1714 31200TIP3 H150174 8.355 2.371 10.866 -0.5329 -1.2922 -0.6838 31200TIP3 H250175 8.249 2.443 10.786 -1.4261 -1.0880 0.6518 31201TIP3 OH250176 10.621 9.903 4.688 -0.3492 0.0966 0.5716 31201TIP3 H150177 10.544 9.905 4.744 -0.5054 -1.5688 0.4568 31201TIP3 H250178 10.631 9.811 4.663 1.4130 0.3439 0.2129 31202TIP3 OH250179 10.593 9.447 1.579 -0.1172 0.2208 0.3422 31202TIP3 H150180 10.533 9.372 1.583 1.1797 -1.0690 -1.7347 31202TIP3 H250181 10.588 9.476 1.488 1.4771 0.8196 0.4100 31203TIP3 OH250182 9.512 7.373 12.943 0.3436 0.2954 0.2181 31203TIP3 H150183 9.470 7.377 12.857 0.3466 0.2687 0.2148 31203TIP3 H250184 9.581 7.439 12.940 0.1149 0.5448 0.3233 31204TIP3 OH250185 6.703 11.224 4.139 -0.4544 0.1818 0.2496 31204TIP3 H150186 6.616 11.240 4.102 -1.3736 -1.2760 1.6657 31204TIP3 H250187 6.703 11.274 4.221 -0.1608 -0.2606 0.5214 31205TIP3 OH250188 5.755 10.683 12.060 -0.2183 -0.2807 0.1132 31205TIP3 H150189 5.846 10.689 12.090 -0.6551 -0.6170 1.5669 31205TIP3 H250190 5.729 10.773 12.043 0.2861 -0.1549 0.0043 31206TIP3 OH250191 4.878 3.311 11.276 -0.2137 -0.3321 0.1510 31206TIP3 H150192 4.783 3.298 11.273 -0.4453 0.8362 1.4260 31206TIP3 H250193 4.912 3.229 11.311 -0.8066 -0.5854 0.1541 31207TIP3 OH250194 3.447 5.828 1.728 0.1576 -0.3954 -0.0873 31207TIP3 H150195 3.432 5.748 1.779 2.1118 -1.0083 -0.3906 31207TIP3 H250196 3.381 5.826 1.660 -0.1542 -1.4877 0.2358 31208TIP3 OH250197 6.457 6.037 1.082 -0.2158 0.3539 0.2384 31208TIP3 H150198 6.401 5.961 1.067 1.4444 -1.4788 2.5964 31208TIP3 H250199 6.444 6.060 1.174 0.5268 1.9195 -0.0082 31209TIP3 OH250200 10.575 1.833 1.705 0.0277 -0.3962 -0.2446 31209TIP3 H150201 10.610 1.851 1.618 0.8362 -0.1304 0.1250 31209TIP3 H250202 10.564 1.919 1.745 0.5562 -0.5474 0.2479 31210TIP3 OH250203 7.946 5.239 2.367 0.2090 -0.3160 0.1350 31210TIP3 H150204 7.896 5.277 2.295 1.3681 0.7904 -0.1184 31210TIP3 H250205 8.037 5.260 2.347 0.4871 1.1198 2.5332 31211TIP3 OH250206 10.300 8.655 2.443 0.0611 0.1961 0.3816 31211TIP3 H150207 10.280 8.612 2.526 0.0564 -0.6907 -0.0789 31211TIP3 H250208 10.222 8.707 2.424 -0.3889 -0.4794 0.3682 31212TIP3 OH250209 10.624 9.368 10.011 -0.1926 0.6163 -0.0689 31212TIP3 H150210 10.548 9.425 10.008 -0.4157 0.2938 -0.8414 31212TIP3 H250211 10.614 9.317 10.091 -0.8570 0.4800 -0.2370 31213TIP3 OH250212 10.990 9.729 12.601 -0.3297 -0.3367 -0.1682 31213TIP3 H150213 10.929 9.663 12.567 -0.3040 0.0216 -0.9218 31213TIP3 H250214 11.069 9.718 12.548 -0.3963 0.4325 -0.4277 31214TIP3 OH250215 3.540 0.677 12.878 0.0489 0.1327 0.5367 31214TIP3 H150216 3.588 0.702 12.799 -0.0433 -0.2620 0.3544 31214TIP3 H250217 3.456 0.644 12.846 -0.5905 1.3580 0.8844 31215TIP3 OH250218 3.899 3.632 3.157 0.3272 0.5017 -0.2764 31215TIP3 H150219 3.924 3.579 3.082 1.4971 0.3499 0.1991 31215TIP3 H250220 3.917 3.722 3.131 4.4918 0.2755 1.0567 31216TIP3 OH250221 5.387 1.258 2.925 0.1384 -0.5503 -0.3436 31216TIP3 H150222 5.466 1.214 2.957 -0.1378 -1.4320 -0.8323 31216TIP3 H250223 5.403 1.270 2.831 -0.4063 -0.9658 -0.4964 31217TIP3 OH250224 11.386 8.864 4.730 0.2353 0.1036 -0.0964 31217TIP3 H150225 11.371 8.842 4.821 2.8422 1.2452 0.7146 31217TIP3 H250226 11.411 8.957 4.732 2.2590 -0.3240 -1.6483 31218TIP3 OH250227 5.321 8.455 2.202 0.3373 0.1798 -0.1433 31218TIP3 H150228 5.248 8.510 2.231 1.0205 1.8261 -1.3984 31218TIP3 H250229 5.280 8.371 2.180 -0.7331 0.1203 1.7949 31219TIP3 OH250230 2.682 7.017 12.787 -0.3637 0.2846 0.3462 31219TIP3 H150231 2.743 7.008 12.860 0.8030 1.2235 -0.4739 31219TIP3 H250232 2.650 6.928 12.772 0.7813 -0.2377 0.8317 31220TIP3 OH250233 8.920 10.680 3.659 -0.1424 0.1795 -0.2844 31220TIP3 H150234 8.926 10.713 3.569 -2.2331 -0.5370 -0.7609 31220TIP3 H250235 8.971 10.600 3.659 -1.4157 -0.6780 -1.3374 31221TIP3 OH250236 9.703 6.086 2.202 0.0318 0.0076 -0.7236 31221TIP3 H150237 9.766 6.042 2.145 1.8079 -1.2296 1.9696 31221TIP3 H250238 9.622 6.038 2.188 0.5564 -0.6242 -1.7717 31222TIP3 OH250239 0.968 10.170 12.600 0.0971 0.3094 0.1516 31222TIP3 H150240 1.017 10.218 12.534 0.4068 -0.0375 0.1267 31222TIP3 H250241 0.887 10.144 12.556 1.3311 -2.0547 -0.9113 31223TIP3 OH250242 4.750 2.747 0.179 -0.3526 0.2170 0.4898 31223TIP3 H150243 4.769 2.793 0.261 -0.5969 0.8266 0.2104 31223TIP3 H250244 4.766 2.813 0.111 -0.5562 -0.1607 0.0745 31224TIP3 OH250245 10.164 7.236 0.798 -0.4253 -0.7741 0.6477 31224TIP3 H150246 10.121 7.263 0.879 -0.8480 -1.0885 0.5303 31224TIP3 H250247 10.108 7.270 0.729 0.7342 0.8454 0.4460 31225TIP3 OH250248 10.111 0.184 10.048 0.1891 0.0010 0.1302 31225TIP3 H150249 10.169 0.178 9.972 0.3805 0.7247 0.2119 31225TIP3 H250250 10.030 0.143 10.020 1.3402 -2.9078 0.6432 31226TIP3 OH250251 7.515 11.124 1.982 0.2917 -0.2774 0.4125 31226TIP3 H150252 7.432 11.167 2.002 0.3886 0.2203 -0.2427 31226TIP3 H250253 7.492 11.052 1.924 0.5095 1.0409 -1.3925 31227TIP3 OH250254 6.514 2.875 11.735 0.1417 -0.2938 -0.7052 31227TIP3 H150255 6.601 2.897 11.766 -0.0894 1.1845 -1.0359 31227TIP3 H250256 6.456 2.937 11.779 -0.7936 -1.4484 -0.2646 31228TIP3 OH250257 10.611 1.682 10.742 0.0987 -0.5086 0.1639 31228TIP3 H150258 10.688 1.723 10.703 -0.3242 -0.2302 -0.3839 31228TIP3 H250259 10.544 1.750 10.742 0.2712 -0.2679 2.0270 31229TIP3 OH250260 7.106 9.993 12.860 0.0639 -0.6097 0.2747 31229TIP3 H150261 7.178 9.955 12.911 -0.3396 -2.5588 -0.5105 31229TIP3 H250262 7.086 9.927 12.794 -1.5128 0.5011 -0.4264 31230TIP3 OH250263 3.976 3.362 2.949 -0.5311 -0.8885 0.1505 31230TIP3 H150264 4.061 3.406 2.957 -1.4607 0.8205 1.3267 31230TIP3 H250265 3.955 3.370 2.856 0.5847 -1.3509 -0.1660 31231TIP3 OH250266 5.128 4.641 0.124 0.0403 -0.0203 -0.0024 31231TIP3 H150267 5.083 4.654 0.208 0.6210 -1.0187 0.4900 31231TIP3 H250268 5.143 4.729 0.091 -0.0990 0.3993 1.0049 31232TIP3 OH250269 10.670 1.443 0.186 0.3557 -0.1121 -0.1264 31232TIP3 H150270 10.576 1.459 0.187 0.7553 2.6720 -0.6289 31232TIP3 H250271 10.691 1.417 0.275 -0.7562 -0.0170 0.1786 31233TIP3 OH250272 9.561 10.409 9.480 0.3821 -0.5260 0.3916 31233TIP3 H150273 9.583 10.409 9.573 -1.3313 -0.0104 0.8258 31233TIP3 H250274 9.590 10.495 9.449 0.7796 -0.6266 0.4696 31234TIP3 OH250275 7.241 8.201 13.412 -0.3641 0.1453 -0.5073 31234TIP3 H150276 7.272 8.274 13.465 -1.7797 0.7241 -0.4418 31234TIP3 H250277 7.161 8.172 13.455 2.2558 -4.4151 2.1296 31235TIP3 OH250278 11.117 4.704 12.728 -0.3914 -0.2715 -0.4976 31235TIP3 H150279 11.183 4.635 12.734 1.2217 1.1605 -1.1313 31235TIP3 H250280 11.051 4.679 12.794 0.4533 -2.0474 -0.2619 31236TIP3 OH250281 9.687 3.197 0.066 0.3159 -0.3740 0.1734 31236TIP3 H150282 9.673 3.129 0.132 -1.4150 0.2365 0.4735 31236TIP3 H250283 9.600 3.216 0.031 1.0006 0.4021 -1.2230 31237TIP3 OH250284 4.132 4.122 0.254 0.0708 0.4433 -0.7108 31237TIP3 H150285 4.133 4.067 0.333 2.2657 0.3484 -0.7422 31237TIP3 H250286 4.215 4.102 0.211 0.1524 2.5536 -1.6104 31238TIP3 OH250287 8.933 5.784 0.508 -0.4003 -0.4154 0.7564 31238TIP3 H150288 9.020 5.755 0.483 -0.5979 -1.0115 0.7324 31238TIP3 H250289 8.937 5.879 0.505 0.1135 -0.4464 0.2862 31239TIP3 OH250290 8.275 1.458 2.371 0.0132 0.5347 0.8349 31239TIP3 H150291 8.195 1.461 2.424 -0.0240 0.5609 0.7776 31239TIP3 H250292 8.340 1.419 2.429 -0.0696 0.4081 0.8446 31240TIP3 OH250293 4.389 2.523 13.383 -0.3145 0.1626 -0.3249 31240TIP3 H150294 4.400 2.603 13.435 -0.4104 0.4495 -0.7407 31240TIP3 H250295 4.444 2.458 13.427 -0.8855 0.2287 0.4976 31241TIP3 OH250296 0.708 3.268 13.174 0.2037 0.6622 -0.0321 31241TIP3 H150297 0.711 3.173 13.163 1.7863 0.6941 -0.1759 31241TIP3 H250298 0.797 3.296 13.155 0.0539 2.0482 1.1972 31242TIP3 OH250299 1.241 8.511 4.227 0.4844 0.2624 0.3756 31242TIP3 H150300 1.205 8.495 4.314 0.5138 -0.0411 0.3324 31242TIP3 H250301 1.301 8.438 4.212 1.1482 0.7737 0.4620 31243TIP3 OH250302 0.492 0.467 3.208 -0.2979 -0.0722 0.0678 31243TIP3 H150303 0.488 0.415 3.128 1.9953 -0.3835 0.0867 31243TIP3 H250304 0.585 0.469 3.231 -0.6540 1.7006 1.6245 31244TIP3 OH250305 5.813 10.789 3.218 -0.1944 0.2787 0.2543 31244TIP3 H150306 5.822 10.876 3.178 0.4209 1.0040 1.8980 31244TIP3 H250307 5.735 10.796 3.273 0.1804 -0.0445 0.8261 31245TIP3 OH250308 6.965 2.359 9.504 0.0802 -0.5015 -0.4282 31245TIP3 H150309 6.932 2.446 9.528 0.5383 -0.3982 -0.1558 31245TIP3 H250310 6.892 2.317 9.458 -0.2169 -0.0526 -0.3712 31246TIP3 OH250311 3.787 4.975 3.532 0.6072 -0.0765 -0.1500 31246TIP3 H150312 3.742 4.896 3.501 0.7559 -0.1561 -0.1607 31246TIP3 H250313 3.764 5.043 3.468 2.0677 -0.5730 -1.2534 31247TIP3 OH250314 6.851 11.434 2.956 -0.3856 0.1184 0.0722 31247TIP3 H150315 6.774 11.478 2.919 -1.0074 -1.2899 -0.3726 31247TIP3 H250316 6.924 11.494 2.939 -1.1370 0.7767 -0.9055 31248TIP3 OH250317 4.490 8.326 8.427 0.0729 -0.2383 0.0729 31248TIP3 H150318 4.528 8.240 8.442 2.1144 0.7766 1.1345 31248TIP3 H250319 4.396 8.311 8.423 0.3547 -2.4314 0.7596 31249TIP3 OH250320 7.423 1.371 3.343 0.2571 -0.0078 0.0653 31249TIP3 H150321 7.481 1.351 3.269 1.3900 0.8992 0.6719 31249TIP3 H250322 7.443 1.463 3.364 -0.9248 0.1113 0.7302 31250TIP3 OH250323 7.691 9.739 9.118 -0.1634 -0.1965 -0.5487 31250TIP3 H150324 7.650 9.820 9.150 -0.9942 -0.8462 0.0715 31250TIP3 H250325 7.641 9.717 9.039 -0.0539 -0.2123 -0.6147 31251TIP3 OH250326 6.755 0.039 4.341 0.8391 0.0154 0.2188 31251TIP3 H150327 6.785 0.061 4.253 -0.4421 -0.0802 -0.2776 31251TIP3 H250328 6.716 0.120 4.374 -2.2617 -0.8620 -0.9114 31252TIP3 OH250329 7.218 6.755 10.635 -0.4096 -0.2452 0.5368 31252TIP3 H150330 7.227 6.850 10.632 0.8633 -0.1213 3.7212 31252TIP3 H250331 7.270 6.724 10.561 1.7163 1.5040 1.1760 31253TIP3 OH250332 4.285 7.460 2.371 -0.2316 0.2167 -0.7479 31253TIP3 H150333 4.280 7.546 2.330 -1.7686 0.8876 0.7467 31253TIP3 H250334 4.209 7.412 2.336 -1.2390 0.6105 0.8330 31254TIP3 OH250335 9.241 9.290 5.062 0.0594 -0.0023 0.3906 31254TIP3 H150336 9.279 9.237 5.133 -1.1887 0.5754 1.5253 31254TIP3 H250337 9.311 9.351 5.038 1.5577 -2.0790 -0.9682 31255TIP3 OH250338 0.858 4.521 2.833 0.7401 -0.0101 0.3502 31255TIP3 H150339 0.900 4.483 2.756 0.3702 -0.5472 0.4131 31255TIP3 H250340 0.767 4.492 2.828 0.2593 1.4582 -0.0010 31256TIP3 OH250341 8.932 7.156 1.248 -0.3279 0.2694 0.0151 31256TIP3 H150342 9.018 7.179 1.284 -0.1976 -1.3068 0.8282 31256TIP3 H250343 8.922 7.063 1.269 -2.0695 0.3289 -0.4059 31257TIP3 OH250344 3.722 4.513 13.530 -0.1707 0.7468 0.1091 31257TIP3 H150345 3.732 4.548 13.619 0.2666 2.1695 -0.4579 31257TIP3 H250346 3.627 4.511 13.516 -0.2359 0.7405 0.5330 31258TIP3 OH250347 9.529 10.005 5.156 0.2879 -0.4001 0.5381 31258TIP3 H150348 9.532 10.096 5.126 0.6543 -0.4723 0.3549 31258TIP3 H250349 9.620 9.978 5.161 0.1448 -1.1851 -0.7121 31259TIP3 OH250350 8.795 6.617 12.969 -0.2133 -0.0375 -0.3403 31259TIP3 H150351 8.717 6.565 12.987 -1.3290 1.5365 -0.3875 31259TIP3 H250352 8.801 6.678 13.042 0.8081 0.0547 -0.4883 31260TIP3 OH250353 5.954 11.385 3.731 0.1498 0.4959 0.2957 31260TIP3 H150354 5.997 11.301 3.741 1.0966 1.0355 0.8679 31260TIP3 H250355 5.911 11.380 3.645 -1.1131 -1.1214 0.9803 31261TIP3 OH250356 0.518 7.689 3.581 0.1062 -0.4075 -0.3114 31261TIP3 H150357 0.541 7.728 3.497 -0.5114 0.2642 -0.1807 31261TIP3 H250358 0.590 7.711 3.639 0.1273 -0.1237 -0.4439 31262TIP3 OH250359 3.202 1.166 1.717 -0.1945 0.3377 0.1253 31262TIP3 H150360 3.249 1.083 1.708 0.5025 0.8873 -1.9234 31262TIP3 H250361 3.200 1.183 1.811 2.7828 -0.2512 0.3752 31263TIP3 OH250362 8.608 0.679 0.822 0.7079 -0.4909 -0.2705 31263TIP3 H150363 8.576 0.736 0.892 -1.0135 -1.0556 -0.5428 31263TIP3 H250364 8.703 0.686 0.827 0.5913 0.5378 1.2366 31264TIP3 OH250365 2.193 4.068 2.636 -0.4090 0.2146 0.0366 31264TIP3 H150366 2.215 4.027 2.720 -1.0254 -1.4530 -0.5750 31264TIP3 H250367 2.192 3.995 2.574 -3.8457 0.7452 -0.6969 31265TIP3 OH250368 4.498 2.544 2.428 0.2951 -0.3114 -0.5990 31265TIP3 H150369 4.425 2.511 2.480 1.5773 0.0864 1.5946 31265TIP3 H250370 4.536 2.466 2.388 0.9687 -1.0804 1.4059 31266TIP3 OH250371 0.185 8.120 2.119 -0.2040 0.5357 0.0664 31266TIP3 H150372 0.211 8.200 2.164 1.4664 -0.9489 1.9980 31266TIP3 H250373 0.116 8.146 2.059 0.7638 3.5103 0.1085 31267TIP3 OH250374 10.332 6.797 0.553 -0.2170 0.3370 -0.1728 31267TIP3 H150375 10.337 6.880 0.505 0.3342 0.7424 0.5710 31267TIP3 H250376 10.382 6.812 0.633 -0.2974 -0.6466 0.0782 31268TIP3 OH250377 11.493 8.478 0.770 0.3869 -0.3756 -0.0728 31268TIP3 H150378 11.434 8.405 0.749 -0.5376 -0.9660 3.7070 31268TIP3 H250379 11.581 8.440 0.763 -0.0387 -1.5969 0.7980 31269TIP3 OH250380 6.153 8.370 13.407 0.5432 0.3535 -0.3777 31269TIP3 H150381 6.171 8.305 13.339 0.2787 0.7385 -0.8254 31269TIP3 H250382 6.240 8.393 13.441 0.5359 -1.3979 0.9135 31270TIP3 OH250383 1.512 9.097 13.480 -0.6906 -0.0580 -0.4042 31270TIP3 H150384 1.588 9.156 13.469 -1.5520 0.7818 -2.3510 31270TIP3 H250385 1.458 9.140 13.546 -0.0530 -0.0526 0.1260 31271TIP3 OH250386 0.171 1.836 12.786 0.1727 0.3129 0.0056 31271TIP3 H150387 0.202 1.840 12.876 1.3377 1.0895 -0.3983 31271TIP3 H250388 0.139 1.747 12.775 -0.4582 0.3478 1.3184 31272TIP3 OH250389 9.743 9.094 0.992 0.2318 0.1778 0.4219 31272TIP3 H150390 9.731 9.049 1.075 -0.7437 -0.8427 -0.2409 31272TIP3 H250391 9.806 9.164 1.011 0.7919 -0.6582 1.7735 31273TIP3 OH250392 7.972 8.668 3.421 -0.5960 -0.0902 0.2627 31273TIP3 H150393 7.881 8.639 3.432 0.0653 -2.5284 -0.1619 31273TIP3 H250394 8.024 8.604 3.469 1.0001 0.5714 -0.5112 31274TIP3 OH250395 10.229 10.405 11.412 0.1973 -0.4025 0.8099 31274TIP3 H150396 10.271 10.423 11.496 -1.3295 -1.2243 1.7966 31274TIP3 H250397 10.138 10.432 11.424 -0.4750 -2.1687 0.0492 31275TIP3 OH250398 3.926 6.785 4.393 -0.1331 -0.1973 0.4152 31275TIP3 H150399 3.909 6.872 4.427 1.7670 0.5214 -0.3582 31275TIP3 H250400 3.840 6.755 4.361 -0.8210 1.3738 0.6840 31276TIP3 OH250401 10.265 9.570 3.584 -0.0496 -0.0026 -0.7099 31276TIP3 H150402 10.223 9.512 3.648 0.2682 -1.8394 -2.0619 31276TIP3 H250403 10.219 9.653 3.593 -3.9035 -1.7657 -1.8703 31277TIP3 OH250404 3.865 11.333 11.643 0.1797 -0.6926 0.9839 31277TIP3 H150405 3.918 11.347 11.565 -0.3382 -0.0356 0.7397 31277TIP3 H250406 3.818 11.415 11.655 -0.7839 -1.2553 1.1849 31278TIP3 OH250407 9.747 0.937 12.426 -0.0175 0.5813 -0.3765 31278TIP3 H150408 9.670 0.974 12.383 -0.9963 0.0721 0.8965 31278TIP3 H250409 9.752 0.847 12.392 -0.9662 0.0815 0.7534 31279TIP3 OH250410 2.958 10.143 3.612 0.0332 -0.1362 0.2410 31279TIP3 H150411 2.938 10.091 3.534 -0.2618 2.0073 -1.2131 31279TIP3 H250412 3.033 10.100 3.651 2.3469 0.4629 -3.1169 31280TIP3 OH250413 8.777 7.242 0.272 0.4213 0.4302 0.0767 31280TIP3 H150414 8.745 7.205 0.189 0.2479 1.6986 -0.4395 31280TIP3 H250415 8.764 7.172 0.336 -1.4034 0.1497 -0.5498 31281TIP3 OH250416 11.201 0.218 3.204 1.0454 0.2716 -0.2227 31281TIP3 H150417 11.194 0.202 3.110 1.0212 -0.2546 -0.1381 31281TIP3 H250418 11.287 0.256 3.216 1.3416 -0.3432 -0.3731 31282TIP3 OH250419 2.755 3.033 0.549 0.1835 0.8575 0.2024 31282TIP3 H150420 2.728 3.057 0.460 -1.4943 2.8233 1.1708 31282TIP3 H250421 2.698 3.083 0.606 1.3037 -0.2609 2.4351 31283TIP3 OH250422 2.995 9.156 12.761 -0.0453 -0.0378 -0.0318 31283TIP3 H150423 3.028 9.233 12.806 -0.7982 1.3511 -1.7455 31283TIP3 H250424 2.998 9.179 12.668 -1.4377 -1.6061 -0.5178 31284TIP3 OH250425 4.736 3.672 0.384 0.3363 -0.0548 -1.1547 31284TIP3 H150426 4.807 3.696 0.325 0.6970 -0.4877 -0.8974 31284TIP3 H250427 4.661 3.657 0.327 0.1874 1.3255 -1.3593 31285TIP3 OH250428 11.296 2.894 13.113 0.0283 0.0024 -0.0407 31285TIP3 H150429 11.212 2.858 13.084 -0.0132 0.4749 -0.5242 31285TIP3 H250430 11.308 2.858 13.200 -0.5672 -0.2601 -0.0589 31286TIP3 OH250431 11.135 1.141 2.052 0.8145 -0.0473 -0.1862 31286TIP3 H150432 11.080 1.100 2.119 -0.3441 -0.8682 -1.5524 31286TIP3 H250433 11.224 1.136 2.086 0.3368 -1.0929 0.9697 31287TIP3 OH250434 1.867 8.161 4.172 0.7638 0.1809 0.8671 31287TIP3 H150435 1.941 8.153 4.112 1.0575 1.5329 1.0233 31287TIP3 H250436 1.791 8.138 4.119 1.2351 -0.7367 0.5711 31288TIP3 OH250437 0.016 4.913 2.385 -0.1721 0.1496 0.7218 31288TIP3 H150438 0.112 4.921 2.384 -0.3218 3.0599 0.3988 31288TIP3 H250439 -0.001 4.827 2.346 2.2821 -0.2479 0.3401 31289TIP3 OH250440 11.071 10.546 12.028 -0.2471 0.0991 -0.5264 31289TIP3 H150441 11.046 10.573 12.116 1.0892 -1.3856 0.3573 31289TIP3 H250442 11.041 10.456 12.022 -0.3231 0.1879 -1.6156 31290TIP3 OH250443 5.024 10.783 0.910 0.4003 0.1442 0.4295 31290TIP3 H150444 4.949 10.725 0.901 -0.5347 1.6210 -2.8094 31290TIP3 H250445 5.092 10.744 0.856 0.2054 1.3304 -0.7255 31291TIP3 OH250446 9.229 8.193 12.964 -0.6592 0.0736 0.2759 31291TIP3 H150447 9.244 8.288 12.972 0.2868 -0.1474 1.4151 31291TIP3 H250448 9.209 8.165 13.054 0.7414 -1.0680 0.2591 31292TIP3 OH250449 2.270 2.475 12.955 0.0212 0.0480 0.4350 31292TIP3 H150450 2.262 2.562 12.995 -1.9073 0.0772 0.0717 31292TIP3 H250451 2.338 2.431 13.006 2.2094 2.2659 -0.3279 31293TIP3 OH250452 2.748 8.987 3.777 -0.1902 0.1282 -0.1143 31293TIP3 H150453 2.684 8.924 3.743 -0.2608 0.1450 -0.0142 31293TIP3 H250454 2.755 9.053 3.708 -1.2860 0.8397 0.4273 31294TIP3 OH250455 3.309 4.720 0.238 -0.0948 -0.0967 -0.4830 31294TIP3 H150456 3.226 4.713 0.191 0.2469 0.9613 -1.2708 31294TIP3 H250457 3.299 4.798 0.293 -0.3594 -1.1192 0.9893 31295TIP3 OH250458 5.479 1.388 4.221 0.5791 0.3521 -0.1107 31295TIP3 H150459 5.502 1.343 4.303 0.1748 0.1164 -0.1253 31295TIP3 H250460 5.475 1.481 4.245 3.0936 0.6344 -0.4306 31296TIP3 OH250461 3.343 0.607 2.973 -0.4517 0.4159 0.1691 31296TIP3 H150462 3.414 0.587 2.911 -0.0167 -2.9480 1.5384 31296TIP3 H250463 3.388 0.621 3.057 -1.2669 1.4435 0.4576 31297TIP3 OH250464 1.997 6.342 11.034 -1.1213 -0.6472 0.4128 31297TIP3 H150465 2.029 6.341 10.944 1.3161 -1.2703 1.2112 31297TIP3 H250466 2.023 6.258 11.070 -1.8234 -0.3022 1.7934 31298TIP3 OH250467 4.155 8.920 3.883 -0.2416 -0.3559 -0.4286 31298TIP3 H150468 4.227 8.857 3.884 0.5357 0.4627 -1.7865 31298TIP3 H250469 4.114 8.911 3.969 0.9009 -1.4962 0.0257 31299TIP3 OH250470 7.785 3.452 13.163 -0.0278 0.4284 -0.3172 31299TIP3 H150471 7.853 3.390 13.139 -1.0207 -0.6798 -0.3683 31299TIP3 H250472 7.737 3.409 13.233 -0.3498 1.4153 0.0791 31300TIP3 OH250473 11.326 10.360 13.362 -0.4912 -0.2143 0.6234 31300TIP3 H150474 11.410 10.366 13.408 -0.2095 0.2180 0.0648 31300TIP3 H250475 11.294 10.273 13.384 -0.6871 0.2128 2.1745 31301TIP3 OH250476 3.319 9.086 4.512 0.0656 -0.6785 -0.0911 31301TIP3 H150477 3.375 9.142 4.567 -1.6430 0.1625 0.8593 31301TIP3 H250478 3.335 8.997 4.544 -0.2499 -0.2860 1.1815 31302TIP3 OH250479 6.230 9.546 9.317 0.1075 0.0761 0.2116 31302TIP3 H150480 6.191 9.597 9.388 -0.8493 -0.1260 -0.1503 31302TIP3 H250481 6.184 9.575 9.238 -0.3342 -1.2140 -0.0299 31303TIP3 OH250482 1.977 9.742 12.681 -0.0013 -0.6193 0.2386 31303TIP3 H150483 1.987 9.652 12.651 -1.2122 -0.3522 -1.0024 31303TIP3 H250484 2.030 9.794 12.621 -0.6756 -0.3201 -0.1037 31304TIP3 OH250485 1.511 2.947 0.602 0.3591 0.1947 -0.4348 31304TIP3 H150486 1.570 2.872 0.603 -0.3923 -0.4151 0.5343 31304TIP3 H250487 1.457 2.934 0.524 0.5028 -0.0596 -0.4935 31305TIP3 OH250488 1.439 5.504 12.313 -0.5512 0.1312 -0.1238 31305TIP3 H150489 1.382 5.541 12.381 -0.7976 -1.6860 0.7283 31305TIP3 H250490 1.455 5.576 12.253 -2.1672 1.2075 0.6666 31306TIP3 OH250491 3.201 10.664 3.940 -0.3498 0.4007 0.1893 31306TIP3 H150492 3.243 10.602 4.000 1.0883 0.8380 -0.3229 31306TIP3 H250493 3.173 10.736 3.997 -1.2576 -0.2939 0.6637 31307TIP3 OH250494 2.392 8.799 0.224 -0.4896 0.1061 -0.2787 31307TIP3 H150495 2.464 8.810 0.285 -0.7606 0.3807 -0.0071 31307TIP3 H250496 2.380 8.705 0.218 -1.4627 0.1070 1.2749 31308TIP3 OH250497 2.500 3.134 1.048 0.4435 -0.0358 0.1883 31308TIP3 H150498 2.522 3.074 1.119 -0.0611 -0.3711 0.0641 31308TIP3 H250499 2.408 3.116 1.029 1.1953 -1.8655 -2.3437 31309TIP3 OH250500 4.303 7.922 3.514 0.1481 -0.3339 -0.1154 31309TIP3 H150501 4.218 7.933 3.470 0.7934 -1.7205 -1.8225 31309TIP3 H250502 4.291 7.844 3.568 0.0753 -0.0045 0.3476 31310TIP3 OH250503 3.796 4.131 2.017 0.3702 0.7013 0.0836 31310TIP3 H150504 3.717 4.166 1.976 0.7148 0.5513 -0.7283 31310TIP3 H250505 3.861 4.129 1.946 0.9508 0.3388 0.6158 31311TIP3 OH250506 8.518 8.860 1.584 0.3034 -0.5771 0.4750 31311TIP3 H150507 8.460 8.789 1.610 -0.5611 0.2326 0.8501 31311TIP3 H250508 8.549 8.835 1.497 -3.1118 0.3491 -1.2028 31312TIP3 OH250509 7.768 5.458 10.451 0.8624 0.4533 -0.0124 31312TIP3 H150510 7.736 5.472 10.540 -1.2646 -0.4897 -0.5513 31312TIP3 H250511 7.863 5.447 10.460 0.6931 0.4002 2.1254 31313TIP3 OH250512 11.245 4.300 4.104 -0.0083 0.1060 -0.0534 31313TIP3 H150513 11.278 4.212 4.118 1.0618 0.6152 0.8160 31313TIP3 H250514 11.189 4.317 4.180 2.0982 1.1770 1.3896 31314TIP3 OH250515 9.075 10.295 13.337 -0.0970 0.0553 -0.0814 31314TIP3 H150516 9.042 10.230 13.274 -1.4452 0.2779 0.3597 31314TIP3 H250517 9.045 10.379 13.302 -0.5886 0.2074 0.6721 31315TIP3 OH250518 2.574 8.420 1.090 -0.2690 -1.3630 -0.0484 31315TIP3 H150519 2.494 8.459 1.055 -0.2998 -0.3669 1.0644 31315TIP3 H250520 2.592 8.469 1.170 3.0268 0.4359 -1.6739 31316TIP3 OH250521 10.568 1.161 1.617 -0.2696 0.4667 1.2237 31316TIP3 H150522 10.577 1.244 1.663 -1.8884 0.6588 1.2457 31316TIP3 H250523 10.510 1.109 1.673 0.2111 -0.4507 0.8963 31317TIP3 OH250524 9.057 3.626 3.138 0.5159 0.4760 -0.4472 31317TIP3 H150525 9.103 3.543 3.121 0.8456 -0.0059 2.4180 31317TIP3 H250526 8.969 3.612 3.101 1.0780 -0.4952 -1.4824 31318TIP3 OH250527 5.861 11.396 13.244 -0.4123 0.0421 -0.3439 31318TIP3 H150528 5.837 11.330 13.310 -0.4570 0.9836 0.6108 31318TIP3 H250529 5.949 11.372 13.217 1.2672 1.7750 2.9497 31319TIP3 OH250530 6.594 4.582 3.395 -0.2065 0.0873 0.7544 31319TIP3 H150531 6.518 4.530 3.422 -0.0200 -0.5537 0.1084 31319TIP3 H250532 6.577 4.670 3.428 -0.5275 -0.3841 1.8905 31320TIP3 OH250533 1.155 10.335 11.849 0.0530 -0.4870 -0.1499 31320TIP3 H150534 1.095 10.344 11.775 -1.2563 -1.6341 0.7097 31320TIP3 H250535 1.177 10.424 11.874 -2.7197 0.0808 0.5826 31321TIP3 OH250536 4.753 7.082 4.537 -0.2707 -0.1658 0.7058 31321TIP3 H150537 4.743 7.057 4.629 -0.0875 0.1635 0.8168 31321TIP3 H250538 4.848 7.084 4.523 -0.3008 -0.3802 0.4626 31322TIP3 OH250539 5.357 10.077 3.901 -0.1915 -0.0567 -0.3341 31322TIP3 H150540 5.263 10.090 3.893 -0.0815 1.0644 -0.0137 31322TIP3 H250541 5.393 10.113 3.820 -0.0358 -0.3537 -0.3961 31323TIP3 OH250542 4.412 10.608 12.545 0.8811 -0.4857 -0.3735 31323TIP3 H150543 4.398 10.694 12.505 3.1255 -0.0401 -0.3202 31323TIP3 H250544 4.429 10.626 12.637 -1.4315 -1.2874 0.2971 31324TIP3 OH250545 9.571 4.813 0.844 -0.3952 -0.4973 0.4882 31324TIP3 H150546 9.564 4.774 0.757 0.5028 0.8989 -0.2438 31324TIP3 H250547 9.627 4.752 0.893 1.0664 -0.1311 -0.6500 31325TIP3 OH250548 2.346 7.078 1.964 -0.3065 -0.0530 -0.3633 31325TIP3 H150549 2.288 7.049 1.893 -0.8376 0.8477 -0.3252 31325TIP3 H250550 2.289 7.080 2.041 0.6021 -2.3783 0.4269 31326TIP3 OH250551 0.939 6.486 4.274 0.4547 -0.5114 0.1058 31326TIP3 H150552 1.004 6.532 4.328 0.7296 -0.1049 -0.5531 31326TIP3 H250553 0.984 6.406 4.246 0.5598 -0.3880 -0.0826 31327TIP3 OH250554 2.623 8.271 11.138 0.0433 0.0677 0.1262 31327TIP3 H150555 2.540 8.226 11.128 -1.0047 2.0570 -0.5756 31327TIP3 H250556 2.637 8.315 11.054 1.8553 -0.2858 0.2031 31328TIP3 OH250557 3.760 0.461 0.510 -0.7609 -0.6490 0.1489 31328TIP3 H150558 3.827 0.452 0.578 -0.4588 -2.0638 -0.3207 31328TIP3 H250559 3.677 0.454 0.556 -0.5614 -1.2051 0.4194 31329TIP3 OH250560 2.873 3.503 1.842 0.2846 -0.7805 1.1089 31329TIP3 H150561 2.921 3.421 1.853 2.7667 0.4263 -0.1056 31329TIP3 H250562 2.884 3.549 1.926 0.6579 -0.8104 1.0774 31330TIP3 OH250563 1.287 4.264 4.145 -0.7360 -0.3675 -0.5273 31330TIP3 H150564 1.299 4.279 4.051 -1.2262 1.2307 -0.3634 31330TIP3 H250565 1.192 4.265 4.157 -0.6621 1.3493 0.2276 31331TIP3 OH250566 10.054 7.717 3.554 -0.5559 0.3923 -0.1034 31331TIP3 H150567 10.061 7.729 3.648 1.2689 -0.8837 -0.0364 31331TIP3 H250568 9.974 7.763 3.530 -1.4355 0.1424 2.1585 31332TIP3 OH250569 1.943 2.398 2.430 -0.0476 -0.1348 0.4266 31332TIP3 H150570 1.922 2.305 2.422 -1.5517 0.2860 -1.1134 31332TIP3 H250571 1.868 2.436 2.475 0.2748 0.4257 0.4960 31333TIP3 OH250572 4.733 7.712 3.482 0.1083 0.2158 0.0898 31333TIP3 H150573 4.721 7.691 3.575 -1.0363 0.2181 -0.0469 31333TIP3 H250574 4.773 7.633 3.445 -2.2048 -1.0047 0.0064 31334TIP3 OH250575 4.775 9.058 1.611 0.1314 0.1406 -0.2016 31334TIP3 H150576 4.760 9.034 1.703 -1.1630 0.5172 -0.3005 31334TIP3 H250577 4.824 8.985 1.575 0.3427 -0.1766 0.7049 31335TIP3 OH250578 10.839 9.300 11.780 -0.5777 0.2250 -0.3152 31335TIP3 H150579 10.750 9.278 11.807 -0.3726 0.6635 0.7424 31335TIP3 H250580 10.854 9.388 11.815 0.7091 -0.3343 0.5903 31336TIP3 OH250581 2.756 4.567 4.113 -0.8705 -0.1038 0.4190 31336TIP3 H150582 2.820 4.561 4.042 -1.8874 1.6896 -0.7205 31336TIP3 H250583 2.772 4.489 4.166 0.1780 -1.3187 -1.5610 31337TIP3 OH250584 1.325 6.561 2.038 0.4579 0.0987 -0.1925 31337TIP3 H150585 1.410 6.604 2.045 0.8094 -0.7462 0.9326 31337TIP3 H250586 1.264 6.633 2.019 1.4177 0.6899 -1.1416 31338TIP3 OH250587 2.694 10.068 0.773 -0.0490 0.7234 -0.4573 31338TIP3 H150588 2.606 10.036 0.793 0.7796 0.1378 2.9374 31338TIP3 H250589 2.747 9.989 0.759 -0.0033 1.0728 -2.6318 31339TIP3 OH250590 4.582 0.779 11.718 -0.0537 0.2897 0.2045 31339TIP3 H150591 4.501 0.793 11.767 -0.0362 1.5736 -0.1084 31339TIP3 H250592 4.645 0.837 11.760 -0.0581 1.4655 -1.3634 31340TIP3 OH250593 2.466 7.879 10.383 0.1328 0.9354 -0.1784 31340TIP3 H150594 2.382 7.896 10.340 -0.4394 -0.2929 0.4090 31340TIP3 H250595 2.464 7.933 10.462 -0.5033 0.2467 0.2881 31341TIP3 OH250596 10.355 4.705 3.685 -0.0631 0.1645 -0.6466 31341TIP3 H150597 10.329 4.618 3.716 2.1627 -0.3477 -0.0076 31341TIP3 H250598 10.294 4.765 3.728 -1.3310 -1.0298 -0.7021 31342TIP3 OH250599 5.857 0.601 0.511 -0.0142 0.2535 0.2884 31342TIP3 H150600 5.905 0.571 0.433 -2.9887 -3.2496 -0.4283 31342TIP3 H250601 5.921 0.654 0.559 3.3107 -0.9830 -2.3824 31343TIP3 OH250602 2.315 8.900 12.354 0.3224 1.3654 -0.2942 31343TIP3 H150603 2.253 8.829 12.373 -0.5664 1.4296 -2.5896 31343TIP3 H250604 2.259 8.972 12.324 1.4607 1.3344 -2.7195 31344TIP3 OH250605 8.476 8.366 4.244 0.8182 0.0185 -0.0356 31344TIP3 H150606 8.542 8.375 4.314 0.5641 3.1013 -0.0307 31344TIP3 H250607 8.482 8.448 4.196 -1.4614 -0.5748 -1.4780 31345TIP3 OH250608 1.529 3.796 3.201 0.3918 -0.1729 -0.0786 31345TIP3 H150609 1.548 3.709 3.236 1.5623 0.0131 -0.2316 31345TIP3 H250610 1.578 3.855 3.258 2.0142 0.1711 -1.7664 31346TIP3 OH250611 8.319 7.492 1.259 -0.1351 0.4558 -0.2624 31346TIP3 H150612 8.306 7.406 1.219 0.2416 0.3528 -0.1655 31346TIP3 H250613 8.241 7.542 1.234 0.2947 0.5367 -1.5175 31347TIP3 OH250614 1.203 1.591 1.674 -0.2400 0.3278 -0.1476 31347TIP3 H150615 1.296 1.608 1.692 0.2772 -0.5608 -1.6854 31347TIP3 H250616 1.158 1.671 1.699 0.6313 0.0382 2.6451 31348TIP3 OH250617 0.295 7.601 0.175 -0.0222 0.2465 -0.2731 31348TIP3 H150618 0.227 7.656 0.213 0.2029 0.5386 -0.2892 31348TIP3 H250619 0.248 7.545 0.113 -0.4834 -0.6800 0.8755 31349TIP3 OH250620 3.320 8.035 5.373 -0.0697 0.1500 -0.0219 31349TIP3 H150621 3.318 8.033 5.277 -0.0012 1.4929 -0.0666 31349TIP3 H250622 3.243 8.087 5.397 -0.9458 -1.4379 0.7251 31350TIP3 OH250623 3.338 4.526 4.645 0.0997 -0.3357 0.4287 31350TIP3 H150624 3.269 4.471 4.683 0.1160 -0.7105 -0.0825 31350TIP3 H250625 3.322 4.613 4.682 -1.1220 -0.2434 -0.2825 31351TIP3 OH250626 4.122 7.962 2.207 -0.9969 -0.1444 0.2972 31351TIP3 H150627 4.185 7.944 2.277 -3.4366 -1.8912 2.2116 31351TIP3 H250628 4.084 8.046 2.230 -0.7163 0.0136 0.1908 31352TIP3 OH250629 10.266 0.584 10.635 0.1286 0.1090 -0.2904 31352TIP3 H150630 10.272 0.490 10.654 -0.7649 0.2270 0.6328 31352TIP3 H250631 10.174 0.605 10.647 0.4262 1.2414 0.0960 31353TIP3 OH250632 1.208 2.238 12.687 0.3983 0.5155 -0.3029 31353TIP3 H150633 1.185 2.317 12.638 0.3054 0.8695 0.2962 31353TIP3 H250634 1.283 2.264 12.741 -1.2476 1.0483 1.9180 31354TIP3 OH250635 8.447 0.137 0.929 0.1599 -0.2960 0.1621 31354TIP3 H150636 8.362 0.126 0.970 0.4241 -1.7183 0.3832 31354TIP3 H250637 8.459 0.232 0.921 -0.4570 -0.0198 2.1754 31355TIP3 OH250638 8.424 5.842 1.063 0.0073 -0.0766 -0.6193 31355TIP3 H150639 8.338 5.867 1.031 -0.0211 2.5762 1.1520 31355TIP3 H250640 8.406 5.792 1.143 0.1222 -0.6197 -0.9282 31356TIP3 OH250641 0.329 7.596 3.101 0.0342 -0.4137 0.6775 31356TIP3 H150642 0.366 7.520 3.146 2.7187 -0.0456 -0.7118 31356TIP3 H250643 0.266 7.559 3.039 -1.7313 -1.1065 2.7194 31357TIP3 OH250644 3.011 5.060 3.267 0.5885 -0.1682 0.2490 31357TIP3 H150645 2.930 5.023 3.233 0.3983 -0.5407 1.0679 31357TIP3 H250646 2.994 5.072 3.361 0.6356 2.0575 0.0089 31358TIP3 OH250647 8.595 9.444 2.602 -0.1238 0.8624 -0.3836 31358TIP3 H150648 8.569 9.365 2.555 0.0368 -0.6515 1.9045 31358TIP3 H250649 8.670 9.477 2.553 0.9447 -1.4400 -0.4201 31359TIP3 OH250650 9.395 7.143 12.652 -0.0761 -0.0982 -0.4392 31359TIP3 H150651 9.317 7.101 12.616 -0.8383 0.3711 0.6156 31359TIP3 H250652 9.363 7.191 12.728 0.7875 2.2529 -1.4699 31360TIP3 OH250653 1.847 4.386 0.747 -0.3492 0.1620 0.2005 31360TIP3 H150654 1.774 4.348 0.795 -0.1368 1.6164 1.7588 31360TIP3 H250655 1.808 4.461 0.701 0.6042 3.1832 3.8289 31361TIP3 OH250656 5.763 1.752 3.292 0.4686 0.5459 0.2927 31361TIP3 H150657 5.809 1.788 3.217 -1.5911 2.3486 -0.2043 31361TIP3 H250658 5.733 1.666 3.263 1.1354 0.5139 -0.3238 31362TIP3 OH250659 8.635 10.742 4.646 0.3050 0.3194 -0.4837 31362TIP3 H150660 8.647 10.663 4.698 1.0159 1.6084 1.4201 31362TIP3 H250661 8.581 10.799 4.700 -0.4214 1.0717 -1.9351 31363TIP3 OH250662 4.365 1.567 2.075 -0.2166 0.0512 -0.1549 31363TIP3 H150663 4.343 1.660 2.064 0.8163 0.3217 -0.0311 31363TIP3 H250664 4.450 1.557 2.033 -0.1064 -0.7406 0.2367 31364TIP3 OH250665 5.879 4.451 9.404 -0.1749 0.0955 -0.5829 31364TIP3 H150666 5.844 4.506 9.334 -0.3953 0.2339 -0.3644 31364TIP3 H250667 5.972 4.472 9.406 -0.2723 0.5447 -0.4314 31365TIP3 OH250668 8.950 1.673 1.447 0.3438 0.4985 -0.0129 31365TIP3 H150669 8.967 1.674 1.353 -0.0117 1.4598 -0.0818 31365TIP3 H250670 9.033 1.700 1.486 0.2828 0.8102 -0.0956 31366TIP3 OH250671 7.911 7.850 0.442 0.7973 -0.2268 0.2537 31366TIP3 H150672 7.963 7.924 0.474 0.1721 0.4121 -0.2115 31366TIP3 H250673 7.976 7.793 0.400 1.1601 0.4657 -0.1446 31367TIP3 OH250674 0.835 8.495 4.064 0.2926 -0.2298 0.2650 31367TIP3 H150675 0.901 8.563 4.080 -0.0706 0.3889 -0.7416 31367TIP3 H250676 0.877 8.436 4.002 0.2726 -0.4052 0.4205 31368TIP3 OH250677 0.212 9.470 4.130 0.5676 -0.7672 1.1520 31368TIP3 H150678 0.239 9.457 4.221 2.8590 -0.9905 0.5055 31368TIP3 H250679 0.259 9.548 4.102 0.2643 -0.9684 0.0125 31369TIP3 OH250680 0.953 4.415 11.732 -0.2053 0.3355 0.2621 31369TIP3 H150681 0.987 4.331 11.700 0.7158 0.4960 0.7749 31369TIP3 H250682 0.910 4.454 11.656 -0.1908 -0.3656 -0.1183 31370TIP3 OH250683 6.245 6.263 2.150 -0.0876 -0.1008 -0.6331 31370TIP3 H150684 6.321 6.208 2.166 -0.5859 -0.4619 0.6390 31370TIP3 H250685 6.173 6.201 2.140 -0.2541 0.2453 -1.5989 31371TIP3 OH250686 0.495 1.852 2.185 0.2474 -0.1773 0.4958 31371TIP3 H150687 0.474 1.759 2.196 -0.4810 0.0949 1.4412 31371TIP3 H250688 0.419 1.899 2.218 1.5033 0.7959 2.2111 31372TIP3 OH250689 4.089 7.037 3.332 -1.0232 -0.2061 0.3452 31372TIP3 H150690 4.030 7.085 3.274 1.7260 -1.3476 -3.8800 31372TIP3 H250691 4.146 7.104 3.370 -1.0044 0.3738 -0.6868 31373TIP3 OH250692 4.536 1.149 12.024 -0.1241 0.6022 -0.1787 31373TIP3 H150693 4.542 1.141 11.929 -0.8478 -1.3397 -0.0935 31373TIP3 H250694 4.443 1.164 12.041 -0.0972 0.2571 0.2746 31374TIP3 OH250695 1.352 7.236 0.073 -0.2206 -0.3428 0.2762 31374TIP3 H150696 1.320 7.318 0.036 -2.5145 -0.8041 1.1110 31374TIP3 H250697 1.351 7.250 0.167 -0.7710 -1.3719 0.4314 31375TIP3 OH250698 7.493 8.893 10.437 0.0225 -0.2329 0.7236 31375TIP3 H150699 7.545 8.827 10.483 2.0624 1.1824 0.6051 31375TIP3 H250700 7.500 8.971 10.492 -2.0082 0.0231 0.6660 31376TIP3 OH250701 2.399 6.578 4.105 0.9315 0.7158 -0.1230 31376TIP3 H150702 2.407 6.524 4.027 0.5155 0.0562 0.2799 31376TIP3 H250703 2.305 6.582 4.122 0.9930 1.1356 0.1531 31377TIP3 OH250704 9.884 3.346 3.485 0.1363 -0.8527 0.7943 31377TIP3 H150705 9.861 3.328 3.576 -0.0922 -1.5950 0.6021 31377TIP3 H250706 9.800 3.344 3.438 0.2018 -0.0317 0.6372 31378TIP3 OH250707 4.189 2.348 4.032 1.0036 0.5391 0.7385 31378TIP3 H150708 4.250 2.315 3.966 1.2332 1.5813 0.3955 31378TIP3 H250709 4.223 2.315 4.115 -0.0864 -1.9817 0.2578 31379TIP3 OH250710 2.668 5.938 4.095 -0.0274 0.4053 -0.6251 31379TIP3 H150711 2.670 5.885 4.015 -1.2462 -0.5353 -0.0648 31379TIP3 H250712 2.575 5.953 4.111 0.1695 0.0926 0.9327 31380TIP3 OH250713 3.561 6.445 4.318 -0.2983 -0.3176 0.4167 31380TIP3 H150714 3.631 6.457 4.254 -2.1929 -0.2260 -1.7739 31380TIP3 H250715 3.590 6.494 4.395 1.5421 0.6242 -0.8081 31381TIP3 OH250716 6.170 6.714 3.566 -0.4851 0.1360 -0.4154 31381TIP3 H150717 6.083 6.680 3.586 -0.7019 1.2113 0.5317 31381TIP3 H250718 6.197 6.760 3.645 1.0298 -0.3316 -0.6294 31382TIP3 OH250719 3.131 7.541 3.643 0.0135 -0.1179 -0.0143 31382TIP3 H150720 3.101 7.461 3.600 1.1090 -0.0584 -0.9342 31382TIP3 H250721 3.179 7.511 3.721 0.6702 -0.3765 -0.5148 31383TIP3 OH250722 5.325 0.751 1.815 -0.0384 -0.6594 0.1752 31383TIP3 H150723 5.327 0.778 1.906 -2.8622 0.4867 0.0047 31383TIP3 H250724 5.246 0.792 1.779 1.6707 0.0776 -3.1691 31384TIP3 OH250725 3.805 5.398 13.500 -0.0497 0.4650 -0.0544 31384TIP3 H150726 3.761 5.433 13.578 0.3771 2.4169 -0.6402 31384TIP3 H250727 3.898 5.418 13.513 0.3377 -1.1829 -0.0790 31385TIP3 OH250728 0.930 9.759 4.463 0.4779 0.2283 0.4538 31385TIP3 H150729 0.951 9.765 4.557 0.6496 2.0916 0.3365 31385TIP3 H250730 0.954 9.844 4.428 -2.1617 0.5884 -0.7479 31386TIP3 OH250731 0.768 10.139 3.161 0.0853 0.1574 0.8657 31386TIP3 H150732 0.675 10.117 3.155 0.7306 -2.3209 -2.5238 31386TIP3 H250733 0.779 10.216 3.104 0.2566 -0.1492 0.4823 31387TIP3 OH250734 8.926 7.854 12.089 -0.4996 0.1624 0.4235 31387TIP3 H150735 8.881 7.810 12.016 0.2031 -1.6058 0.9875 31387TIP3 H250736 8.856 7.886 12.145 -1.0504 1.2370 -0.8373 31388TIP3 OH250737 9.425 5.011 11.947 -0.2050 0.1449 -0.0115 31388TIP3 H150738 9.355 5.034 11.886 1.1122 -0.1145 -1.6747 31388TIP3 H250739 9.466 5.095 11.968 -1.8726 0.5038 2.1563 31389TIP3 OH250740 10.816 9.682 2.209 0.4492 -0.1125 0.2820 31389TIP3 H150741 10.805 9.725 2.294 -1.1168 0.2033 -0.0441 31389TIP3 H250742 10.823 9.589 2.230 0.6417 0.0116 0.7913 31390TIP3 OH250743 2.106 8.527 10.338 0.2247 0.0089 -0.8553 31390TIP3 H150744 2.139 8.488 10.256 0.5246 1.2303 -1.3328 31390TIP3 H250745 2.031 8.472 10.361 -0.4451 0.1772 -2.4566 31391TIP3 OH250746 9.099 2.578 2.237 -0.1300 -0.8108 0.1800 31391TIP3 H150747 9.019 2.525 2.238 -1.2026 0.6790 -1.2341 31391TIP3 H250748 9.126 2.577 2.145 0.0861 0.6748 0.2069 31392TIP3 OH250749 10.035 9.148 11.361 -0.3964 0.4891 0.4151 31392TIP3 H150750 9.984 9.212 11.310 -1.5585 -1.4072 -0.9284 31392TIP3 H250751 10.084 9.099 11.295 1.6101 0.8809 1.5324 31393TIP3 OH250752 0.675 10.404 2.630 0.4577 0.2986 0.3395 31393TIP3 H150753 0.703 10.468 2.565 -0.5847 -0.4158 -0.8546 31393TIP3 H250754 0.622 10.341 2.581 1.0052 -1.1878 1.5688 31394TIP3 OH250755 0.116 3.345 12.595 0.1264 -0.2858 -0.0455 31394TIP3 H150756 0.205 3.355 12.629 -0.0547 -0.3715 0.4590 31394TIP3 H250757 0.070 3.293 12.661 -0.4674 0.2756 -0.0084 31395TIP3 OH250758 9.310 11.307 1.237 -0.6496 0.0122 -1.0259 31395TIP3 H150759 9.317 11.219 1.274 1.3782 -0.5313 -2.5100 31395TIP3 H250760 9.329 11.295 1.144 0.1559 2.0818 -1.1680 31396TIP3 OH250761 6.335 7.474 1.607 0.2492 -0.5813 0.1381 31396TIP3 H150762 6.302 7.539 1.669 1.1086 0.1614 -0.1551 31396TIP3 H250763 6.257 7.436 1.568 -0.5505 -3.2447 3.7378 31397TIP3 OH250764 4.815 8.130 4.567 -0.0695 -0.0461 -0.2221 31397TIP3 H150765 4.724 8.108 4.587 -0.6518 1.3349 -1.1900 31397TIP3 H250766 4.829 8.214 4.610 0.1620 0.6204 -1.5413 31398TIP3 OH250767 2.936 10.229 4.162 -0.5536 0.0350 -0.4904 31398TIP3 H150768 2.913 10.220 4.255 -0.1411 1.3701 -0.2453 31398TIP3 H250769 3.022 10.189 4.154 -1.3460 -1.7421 -0.6958 31399TIP3 OH250770 5.032 1.741 3.113 -0.1169 0.1337 0.4741 31399TIP3 H150771 5.082 1.684 3.172 1.3783 -0.6505 -1.4436 31399TIP3 H250772 4.951 1.694 3.097 0.0415 -0.2821 0.8615 31400TIP3 OH250773 0.631 3.528 13.210 0.5369 0.5483 -0.3775 31400TIP3 H150774 0.639 3.433 13.202 1.8306 0.5503 0.6102 31400TIP3 H250775 0.581 3.541 13.291 2.9853 0.6977 1.2050 31401TIP3 OH250776 5.774 3.233 1.595 0.2194 0.1991 -0.6140 31401TIP3 H150777 5.721 3.281 1.658 -1.3379 -1.0158 -0.9465 31401TIP3 H250778 5.865 3.253 1.619 -0.3592 0.9803 1.0266 31402TIP3 OH250779 9.039 9.850 1.736 0.1363 0.3542 0.1878 31402TIP3 H150780 8.958 9.900 1.750 0.4174 0.3973 1.8705 31402TIP3 H250781 9.016 9.785 1.670 -0.7414 1.5414 -0.7342 31403TIP3 OH250782 0.710 8.681 9.535 -0.6991 0.4073 0.3218 31403TIP3 H150783 0.743 8.595 9.509 0.7852 1.7534 -2.7066 31403TIP3 H250784 0.751 8.697 9.620 0.2580 -1.2391 0.2205 31404TIP3 OH250785 1.972 6.032 5.081 -0.0249 -0.6966 -0.3336 31404TIP3 H150786 1.955 6.056 5.172 -2.7583 1.5707 -1.2898 31404TIP3 H250787 2.066 6.012 5.079 0.6343 1.3439 2.5456 31405TIP3 OH250788 9.150 2.028 4.115 -0.6015 -0.6338 -0.1303 31405TIP3 H150789 9.216 2.097 4.104 0.8756 -1.8811 0.5349 31405TIP3 H250790 9.110 2.046 4.200 -1.5667 0.4545 -0.7831 31406TIP3 OH250791 3.127 11.368 5.429 -0.1472 0.2501 -0.0026 31406TIP3 H150792 3.047 11.371 5.376 -0.1739 -2.5873 -0.2891 31406TIP3 H250793 3.197 11.393 5.368 -0.5652 0.3909 -0.4331 31407TIP3 OH250794 7.622 10.502 9.815 0.5984 -0.1237 0.0927 31407TIP3 H150795 7.564 10.569 9.779 0.3405 -0.6439 -0.4751 31407TIP3 H250796 7.699 10.502 9.757 1.1664 0.5427 0.8249 31408TIP3 OH250797 2.234 4.561 11.028 0.1394 -0.0394 0.0272 31408TIP3 H150798 2.262 4.485 11.079 -0.7666 -0.1482 0.3735 31408TIP3 H250799 2.298 4.630 11.051 0.4874 -0.4566 0.3209 31409TIP3 OH250800 7.752 7.524 11.405 0.2915 0.6112 -0.4989 31409TIP3 H150801 7.744 7.447 11.348 -0.6637 -0.0765 0.5280 31409TIP3 H250802 7.830 7.507 11.457 -1.1263 -0.7903 1.2972 31410TIP3 OH250803 0.364 4.626 2.334 -0.2503 0.1724 -0.6374 31410TIP3 H150804 0.342 4.650 2.244 -0.6607 -0.1053 -0.6140 31410TIP3 H250805 0.280 4.603 2.374 0.1132 -1.2000 -0.6259 31411TIP3 OH250806 2.424 9.268 2.374 0.0846 0.0113 0.0918 31411TIP3 H150807 2.339 9.312 2.369 0.7522 1.2429 -2.2410 31411TIP3 H250808 2.433 9.242 2.465 -2.7335 -0.0773 0.4216 31412TIP3 OH250809 4.751 6.917 1.220 -0.0155 0.3454 0.2011 31412TIP3 H150810 4.768 6.909 1.126 -0.3019 -0.3953 0.2061 31412TIP3 H250811 4.656 6.911 1.228 0.0330 0.0221 0.5701 31413TIP3 OH250812 6.219 11.264 12.045 0.3533 -0.1881 -0.3715 31413TIP3 H150813 6.134 11.281 12.087 0.9432 1.8737 0.1209 31413TIP3 H250814 6.237 11.343 11.995 0.4851 -1.8974 -3.2395 31414TIP3 OH250815 1.641 4.912 0.913 -0.4354 0.3105 0.4471 31414TIP3 H150816 1.608 4.874 0.994 -0.7030 0.6981 0.5190 31414TIP3 H250817 1.623 5.005 0.920 1.8682 0.7633 1.0690 31415TIP3 OH250818 11.234 7.580 11.501 -0.4227 -0.1737 0.2743 31415TIP3 H150819 11.185 7.586 11.583 -0.7007 -0.9466 0.1716 31415TIP3 H250820 11.192 7.643 11.443 -1.5331 -1.0673 0.0736 31416TIP3 OH250821 1.223 5.972 10.413 0.0277 0.3050 0.2779 31416TIP3 H150822 1.237 6.049 10.359 0.8685 0.2097 0.3462 31416TIP3 H250823 1.182 5.908 10.355 -0.4731 0.7243 0.1649 31417TIP3 OH250824 4.294 11.250 4.146 0.4200 -0.0083 0.0225 31417TIP3 H150825 4.305 11.312 4.218 0.5220 0.2601 -0.2232 31417TIP3 H250826 4.289 11.304 4.067 2.5560 -0.3799 -0.4328 31418TIP3 OH250827 5.969 11.515 2.292 0.5021 -0.2375 -0.5776 31418TIP3 H150828 5.975 11.429 2.334 -1.5131 -0.2890 -0.3038 31418TIP3 H250829 5.990 11.577 2.361 2.0999 -0.4855 -0.8094 31419TIP3 OH250830 10.640 1.384 10.727 0.1707 -0.2235 0.1427 31419TIP3 H150831 10.709 1.352 10.786 0.0192 -0.8188 -0.0010 31419TIP3 H250832 10.632 1.477 10.749 -1.0675 -0.7704 2.2783 31420TIP3 OH250833 10.756 6.133 12.121 0.1281 -0.0967 -0.1263 31420TIP3 H150834 10.831 6.189 12.105 0.7858 -0.7496 0.5722 31420TIP3 H250835 10.690 6.162 12.057 0.2979 1.6973 0.4584 31421TIP3 OH250836 2.552 5.149 4.049 0.1771 -0.0349 -0.2176 31421TIP3 H150837 2.574 5.234 4.012 1.4453 -1.0322 -1.9096 31421TIP3 H250838 2.470 5.124 4.007 -0.2196 0.3504 0.3138 31422TIP3 OH250839 10.737 3.719 4.218 -0.2858 -0.1545 -0.1273 31422TIP3 H150840 10.755 3.801 4.173 3.5889 -0.9764 -0.4083 31422TIP3 H250841 10.742 3.652 4.150 -0.2938 -0.8857 0.5754 31423TIP3 OH250842 1.787 6.409 3.120 0.1739 -0.3297 -0.0412 31423TIP3 H150843 1.741 6.351 3.060 -1.4689 -0.2933 1.1134 31423TIP3 H250844 1.815 6.352 3.192 -0.2338 0.0510 0.4305 31424TIP3 OH250845 3.335 3.962 0.106 0.9848 0.5985 -0.5132 31424TIP3 H150846 3.401 3.919 0.160 0.1639 -0.0829 -0.0355 31424TIP3 H250847 3.290 3.891 0.061 -1.5548 0.6968 1.5929 31425TIP3 OH250848 2.051 7.267 13.083 0.0009 0.5181 0.8439 31425TIP3 H150849 2.106 7.307 13.150 0.8811 -1.5355 1.4205 31425TIP3 H250850 1.964 7.264 13.123 -0.1342 1.9182 0.7219 31426TIP3 OH250851 0.453 6.601 12.608 0.8460 0.6749 0.4282 31426TIP3 H150852 0.457 6.524 12.551 1.5431 0.9573 0.0882 31426TIP3 H250853 0.399 6.664 12.559 1.8001 1.0778 -0.1304 31427TIP3 OH250854 0.408 10.291 13.160 -0.2793 0.6268 0.4656 31427TIP3 H150855 0.367 10.221 13.110 0.2935 1.4308 -1.2532 31427TIP3 H250856 0.502 10.274 13.152 -0.1326 1.5821 -0.0067 31428TIP3 OH250857 0.626 4.323 0.293 -0.1113 0.7945 0.5697 31428TIP3 H150858 0.626 4.409 0.251 1.0200 1.3102 1.5507 31428TIP3 H250859 0.673 4.337 0.375 -1.9586 -0.2379 1.8738 31429TIP3 OH250860 10.572 8.360 2.047 -0.1050 -0.1438 0.5878 31429TIP3 H150861 10.579 8.300 2.121 -0.4531 1.9914 2.4891 31429TIP3 H250862 10.611 8.442 2.079 2.8748 -0.0121 -2.7622 31430TIP3 OH250863 4.955 9.408 1.116 -0.4193 -0.0471 0.2601 31430TIP3 H150864 5.000 9.393 1.199 -0.2928 1.2253 0.4315 31430TIP3 H250865 4.955 9.322 1.074 -1.2154 -0.9112 1.9100 31431TIP3 OH250866 7.679 1.000 11.606 -0.5370 0.1968 -0.5922 31431TIP3 H150867 7.731 0.933 11.562 -0.6830 1.7102 -3.3064 31431TIP3 H250868 7.743 1.060 11.643 -0.4121 -0.8167 0.9055 31432TIP3 OH250869 2.555 1.040 2.099 0.3822 0.1563 0.2803 31432TIP3 H150870 2.506 1.077 2.172 -1.4500 -1.7092 0.0908 31432TIP3 H250871 2.646 1.040 2.129 -0.0077 1.5786 1.5902 31433TIP3 OH250872 8.654 3.295 13.292 -0.3795 -0.0861 0.3881 31433TIP3 H150873 8.603 3.251 13.224 -0.8163 -1.4182 1.5228 31433TIP3 H250874 8.702 3.224 13.335 2.5502 1.1026 -0.6498 31434TIP3 OH250875 2.975 6.578 0.403 0.1234 -0.1051 0.7306 31434TIP3 H150876 2.882 6.571 0.424 0.0471 -0.7941 0.2067 31434TIP3 H250877 3.019 6.585 0.487 -0.5274 2.1194 0.9556 31435TIP3 OH250878 11.031 2.494 3.527 -0.1566 0.0525 -0.2494 31435TIP3 H150879 11.026 2.399 3.516 -0.6731 -0.0964 1.0764 31435TIP3 H250880 11.093 2.507 3.598 -1.5489 0.5852 0.9053 31436TIP3 OH250881 3.005 3.306 3.281 -0.1782 0.1768 0.3469 31436TIP3 H150882 3.080 3.247 3.290 -1.5597 -1.9112 -1.0480 31436TIP3 H250883 2.931 3.258 3.317 -1.3830 0.9509 -0.9690 31437TIP3 OH250884 0.829 8.710 4.610 0.7237 -0.6817 0.4742 31437TIP3 H150885 0.858 8.774 4.675 0.0747 -1.2510 1.3345 31437TIP3 H250886 0.907 8.693 4.557 1.1066 0.2164 0.7450 31438TIP3 OH250887 11.439 8.047 3.306 0.3776 0.2801 0.1236 31438TIP3 H150888 11.408 7.959 3.327 1.2201 -0.0444 0.0477 31438TIP3 H250889 11.531 8.047 3.332 0.0756 1.5388 1.2928 31439TIP3 OH250890 4.445 7.148 1.444 0.0438 0.3869 0.3396 31439TIP3 H150891 4.451 7.238 1.411 -1.4842 0.5669 0.4663 31439TIP3 H250892 4.524 7.105 1.412 -0.4883 1.0372 -2.0619 31440TIP3 OH250893 10.842 0.140 4.144 0.0866 0.3539 -0.0911 31440TIP3 H150894 10.763 0.123 4.196 -0.1962 0.3270 -0.5293 31440TIP3 H250895 10.870 0.227 4.171 0.2534 0.1222 0.5084 31441TIP3 OH250896 3.747 10.206 8.796 -0.5209 -0.2248 -0.6834 31441TIP3 H150897 3.736 10.241 8.707 -0.3461 0.6200 -0.3864 31441TIP3 H250898 3.830 10.159 8.793 -1.4900 -1.9698 -1.4952 31442TIP3 OH250899 5.306 10.698 10.077 -0.8258 -0.3566 -0.2471 31442TIP3 H150900 5.216 10.715 10.048 -0.6389 0.9846 -0.0999 31442TIP3 H250901 5.305 10.717 10.171 -1.1633 -3.6291 0.5586 31443TIP3 OH250902 4.221 11.593 3.564 0.5363 -0.3760 0.4452 31443TIP3 H150903 4.184 11.578 3.477 -1.8357 -1.5644 1.5903 31443TIP3 H250904 4.172 11.667 3.599 -2.0571 -2.8689 2.5507 31444TIP3 OH250905 2.550 3.421 4.309 0.4857 -0.5417 0.2460 31444TIP3 H150906 2.624 3.409 4.249 0.6441 0.9726 0.0981 31444TIP3 H250907 2.484 3.360 4.277 0.8148 -0.2345 -1.0828 31445TIP3 OH250908 10.612 8.865 10.037 -0.2140 0.3896 0.0940 31445TIP3 H150909 10.599 8.938 9.976 0.2627 0.5331 0.1598 31445TIP3 H250910 10.700 8.879 10.072 0.5409 -1.1172 -1.1056 31446TIP3 OH250911 4.002 10.134 3.161 0.0929 -0.1089 -0.0787 31446TIP3 H150912 4.025 10.208 3.106 1.1954 0.1572 0.6964 31446TIP3 H250913 4.009 10.058 3.103 0.1784 0.2722 -0.5726 31447TIP3 OH250914 10.652 5.377 9.020 0.9337 -0.0096 -0.2477 31447TIP3 H150915 10.610 5.352 8.938 1.9786 0.4097 -0.9373 31447TIP3 H250916 10.726 5.317 9.029 0.1569 -0.7928 0.9870 31448TIP3 OH250917 2.792 10.027 13.406 0.0445 0.1751 0.4269 31448TIP3 H150918 2.759 10.081 13.334 -2.1501 -1.6612 -0.0384 31448TIP3 H250919 2.715 9.986 13.444 1.5339 -2.7596 0.6479 31449TIP3 OH250920 2.547 7.387 1.997 0.3513 0.0729 0.2697 31449TIP3 H150921 2.452 7.383 1.991 0.4181 -0.8618 -0.4655 31449TIP3 H250922 2.576 7.396 1.906 0.9924 -0.7510 0.3816 31450TIP3 OH250923 11.068 7.808 4.654 -0.0847 0.1198 0.7060 31450TIP3 H150924 10.983 7.778 4.686 0.4677 -1.2732 0.9755 31450TIP3 H250925 11.094 7.878 4.714 -0.8807 0.3244 0.8186 31451TIP3 OH250926 3.865 5.914 1.425 -0.5046 -0.0943 -0.0121 31451TIP3 H150927 3.899 5.857 1.494 -1.1259 0.7869 1.0663 31451TIP3 H250928 3.942 5.938 1.374 0.0860 -0.2634 0.7732 31452TIP3 OH250929 1.671 4.059 12.544 -0.3052 -0.1829 0.2854 31452TIP3 H150930 1.743 4.087 12.488 -0.5094 2.2853 1.0917 31452TIP3 H250931 1.662 3.965 12.529 0.0096 0.2503 -3.3142 31453TIP3 OH250932 0.670 6.478 4.265 -0.2199 0.1317 -0.1267 31453TIP3 H150933 0.639 6.387 4.272 -0.6324 0.3776 2.0381 31453TIP3 H250934 0.765 6.471 4.272 -0.2704 -0.1345 0.3970 31454TIP3 OH250935 4.963 9.138 10.034 -0.7497 -0.0803 0.5975 31454TIP3 H150936 4.977 9.217 9.982 0.9347 1.2554 2.8629 31454TIP3 H250937 5.050 9.099 10.041 -1.0625 -0.6114 1.7390 31455TIP3 OH250938 7.179 1.743 13.588 0.0595 0.1801 0.3500 31455TIP3 H150939 7.129 1.792 13.523 0.7101 1.5743 0.8670 31455TIP3 H250940 7.250 1.801 13.614 1.5165 -1.4532 0.2114 31456TIP3 OH250941 8.622 4.123 3.039 0.2675 0.1353 0.4842 31456TIP3 H150942 8.531 4.097 3.051 0.3803 -0.2606 0.4962 31456TIP3 H250943 8.628 4.150 2.947 -0.0477 0.9273 0.6911 31457TIP3 OH250944 10.125 10.448 4.243 -0.1050 -0.2530 0.2240 31457TIP3 H150945 10.209 10.474 4.206 1.2251 -2.9703 1.1289 31457TIP3 H250946 10.117 10.500 4.323 -0.3109 1.4739 -0.8591 31458TIP3 OH250947 9.372 6.417 1.663 -0.4012 0.3814 0.1175 31458TIP3 H150948 9.446 6.398 1.605 -0.1134 1.5061 0.0873 31458TIP3 H250949 9.297 6.374 1.622 -0.1900 1.0854 -1.0592 31459TIP3 OH250950 3.921 3.886 2.438 -0.0381 0.0157 -0.0122 31459TIP3 H150951 3.943 3.900 2.346 0.8408 -0.1918 0.1628 31459TIP3 H250952 3.987 3.825 2.470 -1.5568 -1.5951 0.2222 31460TIP3 OH250953 1.105 8.599 9.558 0.1275 0.0097 0.3359 31460TIP3 H150954 1.106 8.537 9.485 1.2751 0.8822 -0.4230 31460TIP3 H250955 1.091 8.545 9.635 -0.1581 -1.0431 -0.4378 31461TIP3 OH250956 7.782 6.830 5.102 0.3260 0.5291 -0.5675 31461TIP3 H150957 7.776 6.735 5.098 0.6410 0.5421 -1.7018 31461TIP3 H250958 7.691 6.860 5.090 0.2545 0.3743 -0.4149 31462TIP3 OH250959 6.971 1.722 1.031 -0.2413 -0.0300 0.1492 31462TIP3 H150960 6.910 1.714 0.957 -0.6234 0.8709 0.3557 31462TIP3 H250961 6.916 1.752 1.103 0.4797 1.0003 0.2861 31463TIP3 OH250962 2.883 5.329 0.756 0.0309 -0.0202 -0.0233 31463TIP3 H150963 2.904 5.422 0.750 1.5457 -0.2363 1.2588 31463TIP3 H250964 2.962 5.284 0.726 -1.3001 -0.9440 -2.3769 31464TIP3 OH250965 5.492 0.984 13.205 -0.4734 0.3700 0.0246 31464TIP3 H150966 5.507 0.964 13.298 -1.1711 3.5596 0.9644 31464TIP3 H250967 5.534 1.069 13.192 -0.6656 0.1376 -2.5422 31465TIP3 OH250968 4.225 10.195 10.230 0.3754 -0.0106 -0.7537 31465TIP3 H150969 4.260 10.147 10.305 0.7247 -0.2400 -1.0589 31465TIP3 H250970 4.175 10.129 10.181 -2.3479 0.7377 0.7789 31466TIP3 OH250971 3.515 7.430 0.908 -0.2916 -0.2900 -0.1593 31466TIP3 H150972 3.556 7.460 0.827 -1.6080 0.5546 -0.5618 31466TIP3 H250973 3.585 7.430 0.973 0.8992 -1.4714 -1.3999 31467TIP3 OH250974 9.645 6.791 3.131 -0.3497 -0.6962 0.2113 31467TIP3 H150975 9.717 6.853 3.126 -0.3780 -0.4056 2.2875 31467TIP3 H250976 9.581 6.823 3.067 1.0524 -0.5938 -1.1876 31468TIP3 OH250977 6.825 5.617 0.230 -0.4194 -0.0228 -0.3566 31468TIP3 H150978 6.825 5.527 0.196 0.1433 -0.8160 1.5755 31468TIP3 H250979 6.766 5.614 0.305 2.6030 0.1199 2.2380 31469TIP3 OH250980 2.877 8.619 13.182 -0.5012 0.3690 0.4857 31469TIP3 H150981 2.853 8.668 13.260 0.0858 -1.9039 2.1977 31469TIP3 H250982 2.794 8.592 13.143 -0.7985 1.6511 0.1972 31470TIP3 OH250983 1.506 8.537 3.122 0.3802 0.0621 0.5266 31470TIP3 H150984 1.479 8.606 3.061 -0.8134 -1.8820 -1.2601 31470TIP3 H250985 1.432 8.529 3.183 1.1075 1.2454 1.6170 31471TIP3 OH250986 10.837 10.433 3.322 -0.1760 -0.5578 0.2764 31471TIP3 H150987 10.929 10.458 3.319 -0.1433 -0.4419 1.7530 31471TIP3 H250988 10.838 10.343 3.354 -0.5899 -0.4267 0.6649 31472TIP3 OH250989 6.782 1.870 8.740 0.2258 -0.1095 0.4787 31472TIP3 H150990 6.866 1.826 8.723 0.1365 -0.7005 1.4970 31472TIP3 H250991 6.804 1.963 8.740 0.0926 0.1277 -3.6967 31473TIP3 OH250992 5.690 7.268 4.920 0.1735 0.2874 0.9233 31473TIP3 H150993 5.765 7.323 4.944 -0.8157 1.1891 2.0971 31473TIP3 H250994 5.619 7.298 4.977 -0.9865 -0.7978 0.1122 31474TIP3 OH250995 10.896 8.916 12.928 -0.1027 -0.2343 0.1409 31474TIP3 H150996 10.883 9.000 12.884 0.6257 -0.0869 0.1947 31474TIP3 H250997 10.924 8.940 13.017 -0.1165 -0.5331 0.2257 31475TIP3 OH250998 10.147 7.521 11.608 0.3374 0.2545 0.3501 31475TIP3 H150999 10.118 7.433 11.584 -0.0719 0.5319 -0.1788 31475TIP3 H251000 10.066 7.567 11.633 0.5185 0.5612 0.3738 31476TIP3 OH251001 5.617 2.931 11.057 0.2888 0.0416 -0.0086 31476TIP3 H151002 5.592 2.980 11.135 2.0812 0.0783 0.5712 31476TIP3 H251003 5.627 2.997 10.989 -0.2617 0.1205 -0.0188 31477TIP3 OH251004 0.788 6.123 4.060 -0.5040 0.7567 0.1295 31477TIP3 H151005 0.702 6.165 4.060 -1.2355 -0.6501 -1.0800 31477TIP3 H251006 0.841 6.175 4.000 -1.0693 0.5788 -0.5252 31478TIP3 OH251007 6.921 7.513 1.738 0.5050 -0.1550 0.4569 31478TIP3 H151008 6.835 7.474 1.724 0.7420 -0.7274 0.5633 31478TIP3 H251009 6.949 7.541 1.651 0.8138 -1.2631 0.1767 31479TIP3 OH251010 6.808 3.060 0.012 -0.3748 -0.3495 -0.0466 31479TIP3 H151011 6.872 3.031 -0.053 -0.0670 1.3105 -0.5407 31479TIP3 H251012 6.851 3.132 0.058 -2.1456 1.3779 -0.9490 31480TIP3 OH251013 11.200 7.188 2.598 0.2037 -0.6620 0.5974 31480TIP3 H151014 11.211 7.205 2.505 -1.3661 1.0067 0.6704 31480TIP3 H251015 11.286 7.156 2.627 0.2349 -2.8851 -1.7060 31481TIP3 OH251016 7.223 4.737 0.793 0.4534 0.1139 -0.1902 31481TIP3 H151017 7.187 4.825 0.783 -1.0686 -0.4413 0.1127 31481TIP3 H251018 7.314 4.745 0.765 0.3837 1.8062 -0.0245 31482TIP3 OH251019 2.322 6.697 2.445 0.1943 0.6512 0.0090 31482TIP3 H151020 2.321 6.703 2.540 -1.1452 -0.7824 0.1138 31482TIP3 H251021 2.260 6.765 2.417 -0.3552 0.2509 0.2331 31483TIP3 OH251022 1.699 6.657 13.197 0.2077 0.0900 0.4082 31483TIP3 H151023 1.682 6.692 13.109 -0.1576 -0.2416 0.3491 31483TIP3 H251024 1.617 6.669 13.244 -0.7051 -2.7700 -0.2868 31484TIP3 OH251025 2.080 8.620 2.593 0.0995 0.2883 -0.2533 31484TIP3 H151026 2.053 8.679 2.524 0.8417 -1.2522 -1.9378 31484TIP3 H251027 2.175 8.628 2.597 0.2590 -1.0638 -0.8176 31485TIP3 OH251028 6.960 3.265 1.219 0.0931 0.2588 -0.3035 31485TIP3 H151029 6.912 3.345 1.240 -0.1279 0.2869 -0.9218 31485TIP3 H251030 6.906 3.220 1.155 0.9620 0.3800 -1.1507 31486TIP3 OH251031 11.575 4.262 11.754 -0.3087 -0.1822 0.1727 31486TIP3 H151032 11.622 4.208 11.690 -1.1848 -1.3381 0.4722 31486TIP3 H251033 11.625 4.251 11.835 -0.5650 -0.6741 0.2679 31487TIP3 OH251034 3.487 4.751 10.186 -0.2257 -0.0517 0.2443 31487TIP3 H151035 3.454 4.750 10.096 0.9577 2.9161 -0.3264 31487TIP3 H251036 3.418 4.708 10.236 -1.7275 -0.2576 -1.8441 31488TIP3 OH251037 0.597 3.853 13.025 0.3558 0.1792 0.1926 31488TIP3 H151038 0.692 3.860 13.015 0.4877 -1.3484 0.1390 31488TIP3 H251039 0.583 3.851 13.120 0.1930 2.1813 0.2487 31489TIP3 OH251040 7.735 9.097 11.499 -0.0293 -0.6302 -0.2117 31489TIP3 H151041 7.741 9.014 11.451 -0.6405 -0.4358 -0.6431 31489TIP3 H251042 7.727 9.164 11.430 -2.6119 -0.4839 0.1165 31490TIP3 OH251043 5.414 9.998 2.982 0.3879 0.1880 -0.2435 31490TIP3 H151044 5.363 9.997 2.901 -2.0282 1.0009 1.1398 31490TIP3 H251045 5.466 10.078 2.976 -0.1084 0.4789 -0.7910 31491TIP3 OH251046 3.860 5.681 1.881 -0.0155 0.3649 -0.4112 31491TIP3 H151047 3.800 5.697 1.809 0.9213 -1.6642 -1.7442 31491TIP3 H251048 3.932 5.742 1.866 0.4124 -0.3845 -1.5410 31492TIP3 OH251049 10.890 11.047 8.393 0.2427 0.1277 0.2139 31492TIP3 H151050 10.838 11.105 8.336 0.6875 -1.3627 -1.8360 31492TIP3 H251051 10.945 11.106 8.444 -1.9781 1.6557 0.9921 31493TIP3 OH251052 1.312 5.959 9.650 -0.2318 -0.0790 0.2988 31493TIP3 H151053 1.281 5.894 9.713 -0.3590 -1.0589 -0.7334 31493TIP3 H251054 1.371 6.015 9.700 0.8615 -1.7563 0.9705 31494TIP3 OH251055 5.211 0.662 2.257 -0.1935 0.2966 -0.3041 31494TIP3 H151056 5.240 0.580 2.218 -0.4572 -1.5162 3.0186 31494TIP3 H251057 5.117 0.666 2.237 -0.7226 -1.5387 1.4830 31495TIP3 OH251058 0.979 6.605 3.995 0.1856 0.3447 -0.0725 31495TIP3 H151059 1.044 6.600 4.065 -1.0617 1.7547 1.2464 31495TIP3 H251060 1.024 6.651 3.924 0.6352 1.3826 0.8535 31496TIP3 OH251061 4.951 0.639 3.388 0.1658 -0.3734 -0.1838 31496TIP3 H151062 5.030 0.611 3.435 0.5176 -2.2260 -1.7611 31496TIP3 H251063 4.978 0.645 3.296 -1.4247 -0.6920 -0.7080 31497TIP3 OH251064 0.690 8.468 4.593 -0.4556 -0.1525 0.1796 31497TIP3 H151065 0.724 8.450 4.505 -0.1783 -1.9322 0.6092 31497TIP3 H251066 0.734 8.549 4.619 -0.2120 0.1661 -1.1467 31498TIP3 OH251067 2.696 2.390 11.857 0.1632 -0.4117 -0.9534 31498TIP3 H151068 2.761 2.331 11.818 1.1524 -0.9145 1.2715 31498TIP3 H251069 2.639 2.332 11.908 0.6760 0.4230 0.6306 31499TIP3 OH251070 3.754 1.829 9.768 0.2220 0.1872 -0.3193 31499TIP3 H151071 3.663 1.857 9.778 0.6338 1.9802 -1.1963 31499TIP3 H251072 3.748 1.741 9.730 -1.1358 0.4030 -0.6674 31500TIP3 OH251073 2.780 2.464 0.898 0.0746 0.0292 -0.1326 31500TIP3 H151074 2.870 2.483 0.870 -0.2196 1.9511 0.0965 31500TIP3 H251075 2.788 2.442 0.991 0.3383 -0.0586 -0.1748 31501TIP3 OH251076 1.313 4.766 1.255 0.3307 -0.2225 -0.3037 31501TIP3 H151077 1.218 4.775 1.241 -0.2149 -1.1098 2.2340 31501TIP3 H251078 1.338 4.692 1.200 -0.4676 -0.0215 -0.9586 31502TIP3 OH251079 3.054 9.890 4.370 -0.4996 -0.4887 0.2251 31502TIP3 H151080 2.980 9.900 4.310 -0.3778 0.4110 0.2103 31502TIP3 H251081 3.014 9.887 4.457 -0.7298 -2.4327 0.1018 31503TIP3 OH251082 8.124 0.236 13.495 -0.2549 0.4082 0.9196 31503TIP3 H151083 8.057 0.263 13.431 0.4035 0.0564 0.0576 31503TIP3 H251084 8.166 0.318 13.521 1.0988 0.3914 -0.9738 31504TIP3 OH251085 6.488 7.794 9.541 0.3265 -0.0208 -0.1027 31504TIP3 H151086 6.495 7.715 9.488 1.4839 0.3179 -0.4962 31504TIP3 H251087 6.394 7.811 9.548 0.1230 -0.5762 -1.2874 31505TIP3 OH251088 10.977 10.235 11.328 0.2361 -0.0231 0.2598 31505TIP3 H151089 11.036 10.302 11.364 0.4306 0.0190 -0.1283 31505TIP3 H251090 10.926 10.282 11.262 0.7065 -0.3622 -0.3544 31506TIP3 OH251091 0.656 1.517 4.153 -0.3812 0.3675 -0.4296 31506TIP3 H151092 0.692 1.430 4.135 -0.4749 -0.1803 1.7763 31506TIP3 H251093 0.656 1.524 4.248 -2.5272 1.8798 -0.4652 31507TIP3 OH251094 4.108 7.460 10.118 -0.0100 0.4037 -0.4589 31507TIP3 H151095 4.193 7.419 10.132 0.3786 1.8239 2.0008 31507TIP3 H251096 4.122 7.553 10.137 -1.9352 0.7965 -0.7082 31508TIP3 OH251097 3.751 3.124 10.562 0.2946 -0.0698 -0.1535 31508TIP3 H151098 3.703 3.197 10.601 0.4257 0.2807 -0.6422 31508TIP3 H251099 3.686 3.077 10.510 0.2221 -0.2801 0.1201 31509TIP3 OH251100 0.809 8.635 1.018 0.4775 -0.3383 -0.3071 31509TIP3 H151101 0.716 8.659 1.019 0.7084 0.5824 0.7589 31509TIP3 H251102 0.854 8.716 0.996 1.1413 -0.2656 1.2044 31510TIP3 OH251103 4.034 9.863 1.611 0.0540 0.2291 -0.5525 31510TIP3 H151104 4.038 9.951 1.574 -2.6082 0.7480 0.1822 31510TIP3 H251105 4.120 9.849 1.650 1.3719 1.4900 -2.7837 31511TIP3 OH251106 0.920 8.414 1.126 -0.4315 1.0244 -0.2145 31511TIP3 H151107 0.889 8.358 1.055 -0.7048 0.2118 0.5259 31511TIP3 H251108 0.863 8.491 1.123 -0.8983 0.6762 -0.4283 31512TIP3 OH251109 0.962 3.251 10.656 0.1480 0.4225 0.1031 31512TIP3 H151110 1.035 3.249 10.595 1.3833 -0.5615 1.5356 31512TIP3 H251111 0.997 3.292 10.735 -0.8512 0.0135 0.7890 31513TIP3 OH251112 7.549 3.159 4.080 -0.6667 0.5044 -0.5799 31513TIP3 H151113 7.566 3.252 4.068 -0.4174 0.5595 0.1698 31513TIP3 H251114 7.472 3.155 4.137 -0.8569 0.2506 -0.8505 31514TIP3 OH251115 5.588 0.218 9.843 -0.3794 0.4918 -0.2014 31514TIP3 H151116 5.598 0.197 9.936 -0.0508 -0.5798 -0.4600 31514TIP3 H251117 5.512 0.168 9.815 -0.0068 0.1881 -0.6824 31515TIP3 OH251118 5.425 3.080 2.304 0.0741 -0.1423 -0.1322 31515TIP3 H151119 5.454 3.150 2.246 0.6954 0.3843 0.7878 31515TIP3 H251120 5.342 3.111 2.340 0.9955 0.7527 1.3001 31516TIP3 OH251121 3.702 7.387 0.244 -0.3727 -0.1412 0.1717 31516TIP3 H151122 3.784 7.435 0.245 1.0418 -2.3874 1.9379 31516TIP3 H251123 3.713 7.322 0.174 -0.0210 -1.3238 1.2796 31517TIP3 OH251124 4.619 7.045 2.697 0.1565 0.0463 0.0667 31517TIP3 H151125 4.663 6.997 2.627 -0.9363 -0.6850 -0.1477 31517TIP3 H251126 4.616 7.136 2.666 -0.3959 -0.2841 -0.9042 31518TIP3 OH251127 0.766 0.801 3.504 -0.5988 -0.1751 -0.8097 31518TIP3 H151128 0.696 0.735 3.510 0.3544 -1.2415 -1.1630 31518TIP3 H251129 0.846 0.752 3.519 -0.0299 1.4281 1.9978 31519TIP3 OH251130 3.417 7.256 1.104 -0.1002 0.1209 0.3209 31519TIP3 H151131 3.456 7.301 1.029 0.2663 -1.5392 -0.5484 31519TIP3 H251132 3.347 7.314 1.134 -2.1476 -0.3010 -3.0740 31520TIP3 OH251133 5.587 8.311 10.328 -0.0922 0.1315 0.1888 31520TIP3 H151134 5.562 8.225 10.294 2.3420 0.0750 -1.7223 31520TIP3 H251135 5.538 8.373 10.273 -0.5081 0.0076 0.4108 31521TIP3 OH251136 8.744 8.572 1.637 -0.0645 -0.1684 0.2643 31521TIP3 H151137 8.835 8.578 1.606 0.7104 0.7950 2.5094 31521TIP3 H251138 8.695 8.541 1.561 2.0877 -0.4342 -1.1105 31522TIP3 OH251139 4.902 4.869 2.833 -0.0076 0.7311 -0.1893 31522TIP3 H151140 4.943 4.840 2.914 0.4750 0.4967 -0.5121 31522TIP3 H251141 4.934 4.808 2.767 -2.2598 -0.5630 -0.1779 31523TIP3 OH251142 10.445 4.287 4.451 -0.0754 -0.3578 0.0990 31523TIP3 H151143 10.432 4.248 4.365 -1.0589 -0.9078 0.4772 31523TIP3 H251144 10.525 4.244 4.484 0.1972 -0.2859 -0.4467 31524TIP3 OH251145 3.909 7.698 12.480 0.5997 0.6638 -0.4652 31524TIP3 H151146 3.862 7.646 12.415 -1.5409 2.2736 -0.3487 31524TIP3 H251147 3.899 7.649 12.561 0.6947 0.0916 -0.7924 31525TIP3 OH251148 10.987 3.638 3.557 0.0063 0.1623 0.5330 31525TIP3 H151149 11.019 3.681 3.478 1.9450 0.6192 1.5189 31525TIP3 H251150 11.024 3.550 3.555 0.4158 0.3172 1.1425 31526TIP3 OH251151 11.004 0.774 2.308 0.0027 -0.1368 0.2550 31526TIP3 H151152 11.059 0.779 2.386 1.6610 1.4140 -0.9393 31526TIP3 H251153 11.066 0.764 2.235 -1.3372 0.7078 -1.0659 31527TIP3 OH251154 10.143 8.381 0.130 0.3498 -0.3450 -0.0892 31527TIP3 H151155 10.159 8.364 0.037 2.1587 2.3314 -0.3797 31527TIP3 H251156 10.190 8.310 0.175 3.0646 0.5891 -1.2231 31528TIP3 OH251157 4.021 11.378 1.204 0.0228 0.6665 -0.2873 31528TIP3 H151158 4.032 11.473 1.205 0.4581 0.6282 1.4014 31528TIP3 H251159 4.110 11.343 1.203 -0.1341 0.2638 -0.8222 31529TIP3 OH251160 8.443 7.530 10.374 -0.3734 -0.0849 0.2159 31529TIP3 H151161 8.468 7.600 10.434 0.8117 0.3576 -0.7680 31529TIP3 H251162 8.418 7.574 10.293 -2.3324 -0.6554 0.4736 31530TIP3 OH251163 9.227 5.431 0.860 0.0020 0.0045 0.1821 31530TIP3 H151164 9.322 5.421 0.870 -0.0872 0.0886 1.2935 31530TIP3 H251165 9.208 5.514 0.905 -0.6229 -0.1376 0.1793 31531TIP3 OH251166 0.718 5.677 1.362 0.1798 0.3571 0.2604 31531TIP3 H151167 0.742 5.588 1.336 0.5844 0.3222 0.7353 31531TIP3 H251168 0.648 5.701 1.302 -2.3973 -1.5525 2.2256 31532TIP3 OH251169 11.286 10.553 12.841 -0.9997 -0.5120 -0.0216 31532TIP3 H151170 11.357 10.584 12.896 -0.4139 0.0391 -1.0603 31532TIP3 H251171 11.222 10.625 12.841 -1.2123 -0.7012 0.3105 31533TIP3 OH251172 11.464 6.095 8.712 0.0521 -0.4445 0.4038 31533TIP3 H151173 11.532 6.116 8.648 -0.7933 -3.7781 -1.8228 31533TIP3 H251174 11.396 6.161 8.697 1.1392 0.6248 0.0232 31534TIP3 OH251175 5.770 8.122 2.292 -0.3699 -0.4287 0.2934 31534TIP3 H151176 5.734 8.205 2.324 -0.6419 -0.6269 0.5027 31534TIP3 H251177 5.695 8.074 2.260 0.1938 1.1742 -4.0468 31535TIP3 OH251178 2.257 9.418 1.807 -0.7166 -0.4531 -0.0401 31535TIP3 H151179 2.341 9.384 1.778 0.2508 -0.3960 2.3886 31535TIP3 H251180 2.229 9.356 1.875 -0.9210 1.3025 1.5639 31536TIP3 OH251181 5.012 9.763 3.112 -0.2480 -0.5379 -0.2692 31536TIP3 H151182 4.995 9.834 3.051 1.9590 0.1123 -0.2126 31536TIP3 H251183 4.993 9.799 3.198 -1.1065 -0.7074 -0.3776 31537TIP3 OH251184 8.652 0.469 4.034 -0.3538 -0.7876 -0.8734 31537TIP3 H151185 8.684 0.549 3.992 0.6372 -1.0871 -0.7234 31537TIP3 H251186 8.603 0.500 4.111 1.3321 -0.3302 0.0741 31538TIP3 OH251187 4.133 6.615 4.012 0.0600 0.2764 0.3077 31538TIP3 H151188 4.157 6.708 4.011 -1.8764 0.8192 -0.0618 31538TIP3 H251189 4.156 6.583 3.925 0.0270 0.6148 0.1725 31539TIP3 OH251190 8.765 7.563 12.200 -0.4162 -0.4571 0.3463 31539TIP3 H151191 8.821 7.586 12.126 1.5173 0.7105 2.0589 31539TIP3 H251192 8.678 7.595 12.174 0.3890 0.7775 -1.0406 31540TIP3 OH251193 3.294 3.485 1.067 0.4476 0.0610 -0.0169 31540TIP3 H151194 3.301 3.459 1.159 0.9687 1.1845 0.2838 31540TIP3 H251195 3.288 3.403 1.019 -1.0529 -0.5247 1.1104 31541TIP3 OH251196 7.087 0.970 1.835 0.3168 0.2282 0.8346 31541TIP3 H151197 7.154 0.913 1.800 0.8623 2.1467 -1.5190 31541TIP3 H251198 7.024 0.980 1.764 0.8100 3.2892 0.6722 31542TIP3 OH251199 6.925 4.365 10.008 -0.1801 -0.4250 -0.1341 31542TIP3 H151200 6.914 4.275 9.977 -1.5029 0.0104 -1.0107 31542TIP3 H251201 6.909 4.419 9.931 0.4425 0.5762 0.4191 31543TIP3 OH251202 2.971 11.514 5.673 -0.2238 -0.3368 -0.4002 31543TIP3 H151203 3.011 11.432 5.645 0.4760 -0.3879 0.7019 31543TIP3 H251204 2.883 11.511 5.635 0.1123 -1.1547 -1.1588 31544TIP3 OH251205 10.201 4.897 3.188 0.3986 0.2914 0.3718 31544TIP3 H151206 10.156 4.834 3.244 0.8011 0.2088 0.6038 31544TIP3 H251207 10.218 4.972 3.244 0.8741 0.1772 0.3872 31545TIP3 OH251208 3.582 0.240 3.652 0.0769 0.3812 -0.6636 31545TIP3 H151209 3.487 0.234 3.666 0.1261 1.5276 0.2648 31545TIP3 H251210 3.603 0.162 3.601 -1.2064 -0.4490 0.0178 31546TIP3 OH251211 11.290 7.821 3.399 -0.4656 0.2230 0.3795 31546TIP3 H151212 11.349 7.751 3.373 0.6744 -0.1054 3.4426 31546TIP3 H251213 11.211 7.776 3.429 0.4773 0.0602 2.8856 31547TIP3 OH251214 4.885 7.168 1.189 -0.0674 -0.2032 -0.1683 31547TIP3 H151215 4.861 7.076 1.182 1.0714 -0.6338 1.0534 31547TIP3 H251216 4.817 7.215 1.141 -0.9951 -1.6305 -0.3055 31548TIP3 OH251217 9.276 6.635 11.812 0.0136 0.8477 -0.1544 31548TIP3 H151218 9.365 6.629 11.776 -1.1316 -0.6636 -3.0101 31548TIP3 H251219 9.244 6.720 11.782 0.2721 1.1414 0.3859 31549TIP3 OH251220 11.569 0.165 2.844 -0.1758 0.4514 0.2089 31549TIP3 H151221 11.485 0.157 2.889 0.5133 -0.3573 1.4013 31549TIP3 H251222 11.616 0.085 2.867 0.9013 0.8649 -0.4871 31550TIP3 OH251223 9.540 11.336 2.448 0.5219 -0.1388 -0.2484 31550TIP3 H151224 9.540 11.427 2.418 0.3455 0.0880 0.4143 31550TIP3 H251225 9.578 11.340 2.535 3.6497 -1.1658 -1.4412 31551TIP3 OH251226 2.794 10.955 1.151 0.1180 0.2416 0.1937 31551TIP3 H151227 2.809 11.007 1.072 -0.9957 0.2499 -0.0314 31551TIP3 H251228 2.818 11.013 1.223 0.7162 0.3877 -0.1205 31552TIP3 OH251229 10.542 4.867 11.317 -0.5517 -0.1910 0.4371 31552TIP3 H151230 10.552 4.962 11.306 -2.0028 -0.1062 -0.4974 31552TIP3 H251231 10.622 4.839 11.360 -0.1094 1.4692 0.7592 31553TIP3 OH251232 10.382 10.440 11.648 0.3286 0.1071 0.2345 31553TIP3 H151233 10.422 10.522 11.676 -0.1892 0.3312 0.3293 31553TIP3 H251234 10.303 10.431 11.702 -0.5046 0.3855 -0.8977 31554TIP3 OH251235 7.680 11.263 10.348 0.2174 -0.2004 0.3385 31554TIP3 H151236 7.682 11.318 10.270 0.7204 -0.1294 0.3965 31554TIP3 H251237 7.636 11.316 10.414 -1.6250 -0.8374 -0.3110 31555TIP3 OH251238 1.864 7.080 3.386 -0.6873 -0.5986 0.0957 31555TIP3 H151239 1.800 7.018 3.351 0.9712 -1.8994 -0.8490 31555TIP3 H251240 1.937 7.024 3.415 0.4231 0.8526 0.2210 31556TIP3 OH251241 5.842 8.688 3.526 -0.2401 -0.3874 0.0777 31556TIP3 H151242 5.776 8.677 3.594 -0.9945 1.0478 -0.3883 31556TIP3 H251243 5.832 8.778 3.496 -0.3360 -1.1220 -2.3448 31557TIP3 OH251244 7.299 6.939 9.893 0.5113 -0.2767 0.1962 31557TIP3 H151245 7.217 6.935 9.943 1.1753 -1.6485 1.2434 31557TIP3 H251246 7.366 6.912 9.955 1.2576 -3.2097 -1.6876 31558TIP3 OH251247 3.456 5.664 12.597 0.0966 -0.0913 -0.0149 31558TIP3 H151248 3.551 5.656 12.587 0.1721 0.2765 0.3666 31558TIP3 H251249 3.423 5.576 12.581 0.4483 -0.1024 -0.7244 31559TIP3 OH251250 4.574 3.181 11.607 0.3337 0.0355 0.2029 31559TIP3 H151251 4.508 3.129 11.561 0.5350 -0.5981 0.6164 31559TIP3 H251252 4.523 3.242 11.661 0.0814 -0.2316 0.2739 31560TIP3 OH251253 7.513 7.461 12.235 -0.4395 -0.5675 0.0138 31560TIP3 H151254 7.542 7.548 12.206 0.6910 -1.1200 -0.5852 31560TIP3 H251255 7.453 7.479 12.308 -1.2011 0.7557 -0.8940 31561TIP3 OH251256 8.047 8.929 3.527 -0.5400 0.0383 -0.1875 31561TIP3 H151257 8.070 8.971 3.445 -0.2258 -2.1766 -1.3024 31561TIP3 H251258 8.030 8.838 3.504 -2.1608 -0.2863 1.9402 31562TIP3 OH251259 11.588 7.168 9.872 -0.3541 -0.0138 -0.9201 31562TIP3 H151260 11.599 7.234 9.803 0.0666 0.8024 -0.0910 31562TIP3 H251261 11.502 7.188 9.910 0.5718 1.2776 0.5755 31563TIP3 OH251262 6.854 7.478 12.882 0.0332 0.2409 0.4188 31563TIP3 H151263 6.760 7.468 12.901 -0.4909 -0.1007 -1.9573 31563TIP3 H251264 6.884 7.389 12.864 0.6592 0.4368 0.4708 31564TIP3 OH251265 9.203 8.285 1.284 -0.0548 0.1038 -0.9885 31564TIP3 H151266 9.221 8.363 1.232 3.3034 -0.4729 -0.9517 31564TIP3 H251267 9.253 8.298 1.365 -0.9595 -1.2600 -0.1725 31565TIP3 OH251268 0.439 8.932 10.387 0.3858 0.0965 0.1769 31565TIP3 H151269 0.348 8.903 10.374 0.0134 1.5074 -0.5775 31565TIP3 H251270 0.471 8.877 10.458 -1.2363 -0.1023 0.8135 31566TIP3 OH251271 1.609 8.465 12.639 -0.1370 0.8613 -0.3929 31566TIP3 H151272 1.632 8.383 12.682 -1.1173 1.1860 0.7920 31566TIP3 H251273 1.682 8.524 12.657 0.4704 0.3390 -1.0690 31567TIP3 OH251274 1.248 8.180 0.502 -0.3222 0.1265 -0.3068 31567TIP3 H151275 1.255 8.128 0.582 -2.0259 0.9392 0.4288 31567TIP3 H251276 1.320 8.243 0.508 -0.3773 0.1209 0.5545 31568TIP3 OH251277 5.218 7.249 1.654 0.3048 0.2626 0.3584 31568TIP3 H151278 5.310 7.265 1.629 -0.0134 1.4349 -0.1078 31568TIP3 H251279 5.192 7.174 1.600 0.9204 0.0558 0.3353 31569TIP3 OH251280 3.060 1.546 1.257 0.0494 -0.0023 -0.4111 31569TIP3 H151281 3.020 1.545 1.344 1.7800 -0.4250 0.4077 31569TIP3 H251282 3.066 1.454 1.232 0.7525 0.0322 -0.3913 31570TIP3 OH251283 5.264 10.713 10.356 0.1964 0.1635 -0.0563 31570TIP3 H151284 5.200 10.712 10.427 0.3749 -0.3149 0.0996 31570TIP3 H251285 5.331 10.650 10.382 0.6351 0.5116 -0.3112 31571TIP3 OH251286 7.902 8.290 12.793 0.5892 0.2319 -0.2235 31571TIP3 H151287 7.954 8.298 12.713 0.4030 0.6567 -0.3006 31571TIP3 H251288 7.873 8.379 12.813 1.4049 0.2760 0.8334 31572TIP3 OH251289 6.521 5.352 2.978 0.1671 -0.0696 0.8735 31572TIP3 H151290 6.558 5.287 3.038 0.0810 -1.3052 -0.3651 31572TIP3 H251291 6.427 5.337 2.982 0.1675 -0.2510 0.3605 31573TIP3 OH251292 2.693 9.645 1.355 -0.0531 0.1367 0.3127 31573TIP3 H151293 2.758 9.633 1.424 0.6932 2.4967 0.1392 31573TIP3 H251294 2.614 9.604 1.388 1.3884 -2.5829 0.6566 31574TIP3 OH251295 5.908 4.881 8.948 0.4482 0.2440 -0.3717 31574TIP3 H151296 5.958 4.840 9.019 -1.4836 0.1770 1.0258 31574TIP3 H251297 5.922 4.825 8.873 0.2463 -1.3347 0.7280 31575TIP3 OH251298 4.161 7.905 11.341 -0.4667 0.5320 -0.1121 31575TIP3 H151299 4.167 7.850 11.263 -1.5935 -3.8924 2.5252 31575TIP3 H251300 4.252 7.913 11.372 -0.3627 -1.2922 0.1949 31576TIP3 OH251301 10.832 9.178 1.931 0.5028 0.5351 0.1388 31576TIP3 H151302 10.790 9.238 1.870 1.3613 1.5155 0.4902 31576TIP3 H251303 10.779 9.098 1.926 -0.1407 1.0115 -0.9776 31577TIP3 OH251304 4.857 5.930 2.113 -0.2645 -0.0600 0.0000 31577TIP3 H151305 4.823 5.887 2.191 0.4132 -2.5443 -0.9489 31577TIP3 H251306 4.946 5.957 2.137 -0.7253 0.9223 0.6394 31578TIP3 OH251307 5.447 7.472 3.216 0.1474 0.0422 0.1604 31578TIP3 H151308 5.509 7.524 3.165 0.5972 0.0011 0.6630 31578TIP3 H251309 5.366 7.474 3.164 0.5623 0.1020 -0.4891 31579TIP3 OH251310 3.556 8.006 3.318 -1.1473 0.0041 -0.0124 31579TIP3 H151311 3.563 8.090 3.363 1.0600 -0.8236 1.3736 31579TIP3 H251312 3.606 8.018 3.237 1.9490 -0.7214 1.6136 31580TIP3 OH251313 5.247 10.815 2.077 -0.1147 0.5284 -0.7876 31580TIP3 H151314 5.216 10.829 1.987 1.2816 -1.4550 -1.6283 31580TIP3 H251315 5.342 10.808 2.069 0.2000 1.8818 1.0988 31581TIP3 OH251316 11.482 8.904 1.308 -1.0046 0.2223 -0.0785 31581TIP3 H151317 11.511 8.820 1.272 -0.5842 0.4181 -0.1971 31581TIP3 H251318 11.430 8.879 1.385 0.4348 -0.1146 0.8367 31582TIP3 OH251319 3.358 4.340 3.440 -0.0020 -0.1229 -0.1056 31582TIP3 H151320 3.388 4.400 3.371 -0.7128 -0.0366 -0.3519 31582TIP3 H251321 3.356 4.393 3.519 0.7231 -0.1944 -0.0369 31583TIP3 OH251322 2.012 11.188 4.305 -0.3850 -0.2125 -0.5409 31583TIP3 H151323 2.015 11.281 4.282 0.7339 -0.1718 -0.2565 31583TIP3 H251324 1.942 11.153 4.250 -0.3546 0.6653 -1.1650 31584TIP3 OH251325 10.209 11.226 0.415 -0.8613 -0.1215 -0.6047 31584TIP3 H151326 10.264 11.230 0.336 -0.3366 -0.5101 -0.2687 31584TIP3 H251327 10.237 11.301 0.467 -3.4307 2.0701 -2.1638 31585TIP3 OH251328 3.207 7.670 12.433 0.2042 0.5029 1.0047 31585TIP3 H151329 3.165 7.753 12.410 0.9554 0.6385 0.0766 31585TIP3 H251330 3.150 7.603 12.395 0.7255 0.6842 -0.1397 31586TIP3 OH251331 1.288 2.896 1.899 0.0515 -0.4958 -0.6761 31586TIP3 H151332 1.240 2.920 1.820 0.0211 -0.5940 -0.6875 31586TIP3 H251333 1.272 2.969 1.959 0.4814 -0.1873 -0.9345 31587TIP3 OH251334 6.169 7.409 1.333 0.3240 0.2544 0.2622 31587TIP3 H151335 6.111 7.484 1.332 -0.6582 -0.4797 0.6397 31587TIP3 H251336 6.152 7.367 1.417 -0.9107 -1.7317 -0.9160 31588TIP3 OH251337 9.215 11.330 3.258 0.0833 -0.2498 -0.5421 31588TIP3 H151338 9.212 11.352 3.351 0.7083 0.1238 -0.6069 31588TIP3 H251339 9.178 11.406 3.214 -0.8628 -0.7081 -0.5653 31589TIP3 OH251340 3.436 2.608 4.304 -0.2672 0.3075 0.5514 31589TIP3 H151341 3.440 2.590 4.398 1.0390 -1.6349 0.1952 31589TIP3 H251342 3.524 2.639 4.282 -0.5039 0.5583 -0.0481 31590TIP3 OH251343 2.798 0.119 5.759 0.3162 0.5586 -0.0828 31590TIP3 H151344 2.747 0.075 5.826 1.0233 -0.6960 -0.3402 31590TIP3 H251345 2.889 0.109 5.786 0.5128 1.9444 -0.1183 31591TIP3 OH251346 9.998 9.871 4.582 0.2582 0.1309 0.0790 31591TIP3 H151347 10.024 9.899 4.670 0.5063 -0.5777 0.2316 31591TIP3 H251348 9.906 9.845 4.592 -0.2139 1.5653 -0.2244 31592TIP3 OH251349 5.102 8.328 2.967 -0.3219 0.0457 0.1562 31592TIP3 H151350 5.114 8.382 3.045 -0.0169 -0.3778 0.4132 31592TIP3 H251351 5.035 8.265 2.992 0.0604 -0.3435 0.2204 31593TIP3 OH251352 9.795 8.309 0.790 -0.8004 -0.8621 -0.1257 31593TIP3 H151353 9.706 8.292 0.820 -1.2261 -0.9242 -1.3776 31593TIP3 H251354 9.813 8.240 0.726 0.5826 -1.5248 0.9370 31594TIP3 OH251355 6.746 6.626 2.081 -0.0897 -0.2395 -0.2470 31594TIP3 H151356 6.653 6.610 2.094 0.1646 -1.3789 0.3796 31594TIP3 H251357 6.784 6.620 2.169 0.9973 -3.1380 -0.7785 31595TIP3 OH251358 8.563 1.822 9.369 -0.2569 0.0552 0.0632 31595TIP3 H151359 8.623 1.896 9.369 -1.2386 0.8783 -0.4577 31595TIP3 H251360 8.476 1.861 9.376 -0.7299 -1.1289 1.2602 31596TIP3 OH251361 8.402 9.886 12.804 0.1407 0.1559 0.1519 31596TIP3 H151362 8.367 9.947 12.869 -0.5699 -0.9125 0.8148 31596TIP3 H251363 8.422 9.807 12.854 -0.1670 -0.5920 -0.8800 31597TIP3 OH251364 3.151 8.359 4.272 -0.4980 0.5676 0.1601 31597TIP3 H151365 3.175 8.269 4.248 -1.8329 -0.1977 1.5298 31597TIP3 H251366 3.057 8.355 4.289 -0.2178 1.7123 2.3825 31598TIP3 OH251367 4.022 5.289 0.511 0.4668 -0.2550 -0.4999 31598TIP3 H151368 3.974 5.340 0.576 1.3766 -0.2546 0.1896 31598TIP3 H251369 4.063 5.354 0.454 -0.2028 -0.2549 -1.0026 31599TIP3 OH251370 4.975 2.451 0.584 -0.2016 -0.4325 -0.0418 31599TIP3 H151371 4.907 2.490 0.638 0.2882 -0.1427 0.3779 31599TIP3 H251372 5.046 2.432 0.645 0.2772 -0.2917 -0.5422 31600TIP3 OH251373 7.765 4.200 2.395 0.2312 -0.1854 -0.0804 31600TIP3 H151374 7.852 4.241 2.391 0.2348 -0.1315 0.4633 31600TIP3 H251375 7.708 4.268 2.429 -0.0313 -0.2110 -0.4721 31601TIP3 OH251376 4.552 1.662 2.614 -0.3297 -0.3448 -0.1040 31601TIP3 H151377 4.645 1.679 2.600 -0.5090 1.7651 0.7533 31601TIP3 H251378 4.508 1.722 2.554 -1.0684 0.7714 1.4514 31602TIP3 OH251379 3.347 9.112 8.822 -0.2426 -0.1989 -0.1986 31602TIP3 H151380 3.298 9.070 8.893 -3.7536 1.5800 -1.3204 31602TIP3 H251381 3.388 9.039 8.775 -0.2222 -1.6551 1.9373 31603TIP3 OH251382 6.054 9.732 2.050 -0.0706 0.0769 -0.5886 31603TIP3 H151383 6.003 9.692 2.120 1.1319 -0.1060 0.2037 31603TIP3 H251384 6.025 9.824 2.050 -0.8253 -0.1492 -0.5614 31604TIP3 OH251385 0.134 2.200 0.310 0.3074 0.7305 0.2249 31604TIP3 H151386 0.176 2.276 0.349 0.6792 1.7110 -1.9646 31604TIP3 H251387 0.137 2.216 0.216 -3.0704 -0.1294 -0.1789 31605TIP3 OH251388 0.287 6.585 3.771 0.4127 -0.8395 -0.2025 31605TIP3 H151389 0.267 6.553 3.859 -1.1206 1.3334 0.3064 31605TIP3 H251390 0.377 6.555 3.754 1.2710 -0.1205 2.6579 31606TIP3 OH251391 6.115 7.771 2.228 -0.1694 0.5414 -0.2968 31606TIP3 H151392 6.107 7.833 2.300 -0.1509 0.9381 -0.6299 31606TIP3 H251393 6.109 7.685 2.269 0.1955 0.7568 0.2197 31607TIP3 OH251394 6.167 5.359 4.074 -0.0425 0.3716 -0.5418 31607TIP3 H151395 6.084 5.405 4.088 -0.5651 -0.8926 0.7535 31607TIP3 H251396 6.193 5.329 4.162 0.5252 -1.3665 -1.2664 31608TIP3 OH251397 0.797 7.472 9.875 0.0874 0.3729 0.0767 31608TIP3 H151398 0.833 7.412 9.810 -1.0074 -0.3855 0.1428 31608TIP3 H251399 0.738 7.529 9.826 -0.2729 0.1938 0.2937 31609TIP3 OH251400 6.079 9.037 2.031 0.2115 -0.0071 -0.1468 31609TIP3 H151401 6.038 8.973 1.973 1.7500 -2.0901 0.9219 31609TIP3 H251402 6.046 9.015 2.118 0.9813 0.4372 0.2712 31610TIP3 OH251403 1.735 11.012 0.481 0.2192 0.5034 -0.3047 31610TIP3 H151404 1.808 10.977 0.431 1.1545 1.7220 0.1618 31610TIP3 H251405 1.689 11.070 0.420 -0.2585 -0.1026 -0.5356 31611TIP3 OH251406 2.038 10.129 3.003 -0.3216 -0.2475 -0.3781 31611TIP3 H151407 2.072 10.213 3.033 1.1320 -0.1975 -2.0045 31611TIP3 H251408 2.023 10.140 2.909 0.8517 -2.0343 -0.8429 31612TIP3 OH251409 6.106 5.037 2.117 -0.3215 0.5868 -0.4421 31612TIP3 H151410 6.194 5.006 2.096 -0.5597 -0.0444 -0.5491 31612TIP3 H251411 6.050 4.960 2.102 -0.6023 0.2751 1.8523 31613TIP3 OH251412 4.968 7.533 12.985 -0.0098 -0.0272 0.1105 31613TIP3 H151413 4.944 7.555 12.895 -0.1260 -4.0804 -1.0466 31613TIP3 H251414 4.885 7.511 13.027 0.3787 -2.3470 -0.2115 31614TIP3 OH251415 7.908 8.838 11.885 -0.6095 0.3048 -0.2978 31614TIP3 H151416 7.867 8.921 11.862 -0.2106 0.4908 -0.3380 31614TIP3 H251417 7.868 8.814 11.969 0.4109 1.3240 0.5165 31615TIP3 OH251418 9.058 8.545 1.880 -0.1737 0.3826 0.0538 31615TIP3 H151419 9.068 8.568 1.788 1.2727 -1.3551 -0.2654 31615TIP3 H251420 9.093 8.457 1.887 0.8033 0.8802 2.4760 31616TIP3 OH251421 2.534 6.572 10.859 -0.4158 0.8600 -0.1065 31616TIP3 H151422 2.493 6.486 10.864 2.9705 -0.8693 0.9604 31616TIP3 H251423 2.577 6.573 10.773 0.6083 0.9127 0.3906 31617TIP3 OH251424 5.323 11.243 13.494 0.8967 -0.0577 0.3340 31617TIP3 H151425 5.343 11.332 13.522 0.3294 0.7747 -1.7010 31617TIP3 H251426 5.319 11.248 13.399 0.0765 -2.1069 0.2008 31618TIP3 OH251427 7.165 7.311 1.589 -0.5957 -0.6142 -0.1065 31618TIP3 H151428 7.121 7.368 1.652 -0.2788 -0.0179 -0.4181 31618TIP3 H251429 7.175 7.228 1.636 0.3795 0.0630 0.9406 31619TIP3 OH251430 3.924 10.748 0.550 -0.5432 0.7802 0.4718 31619TIP3 H151431 4.018 10.734 0.564 -0.6682 -2.4608 -0.9769 31619TIP3 H251432 3.884 10.731 0.636 0.0506 -0.1578 0.5779 31620TIP3 OH251433 1.407 8.821 10.087 -0.4785 -0.0890 0.5350 31620TIP3 H151434 1.319 8.786 10.081 0.0566 -1.3756 -0.3089 31620TIP3 H251435 1.399 8.913 10.060 -1.3619 -0.5425 -0.8377 31621TIP3 OH251436 5.059 8.604 5.087 -0.5344 -0.3236 -0.3349 31621TIP3 H151437 4.980 8.562 5.120 0.0599 -0.8358 0.4639 31621TIP3 H251438 5.065 8.576 4.996 -1.7984 0.5139 -0.7102 31622TIP3 OH251439 4.424 4.284 3.349 -0.3363 0.5471 -0.4899 31622TIP3 H151440 4.513 4.300 3.320 -0.3169 1.6460 0.1115 31622TIP3 H251441 4.431 4.207 3.406 -0.2035 -0.9220 -2.3978 31623TIP3 OH251442 2.254 7.940 4.437 -0.0664 -0.4295 -0.2868 31623TIP3 H151443 2.164 7.972 4.425 -0.0500 -0.5155 -0.6610 31623TIP3 H251444 2.280 7.974 4.522 -0.2605 0.0561 -0.4147 31624TIP3 OH251445 9.776 7.036 2.920 -0.3495 0.1852 0.4524 31624TIP3 H151446 9.788 7.127 2.948 1.3965 -0.8502 3.6829 31624TIP3 H251447 9.815 7.032 2.833 0.4838 2.3170 0.6587 31625TIP3 OH251448 5.376 4.073 0.112 -0.0395 0.2608 -0.2778 31625TIP3 H151449 5.334 4.132 0.050 0.1849 1.3452 0.5721 31625TIP3 H251450 5.349 3.985 0.084 2.3664 0.4027 -3.6902 31626TIP3 OH251451 3.820 11.407 12.759 1.4292 -0.1241 -0.7478 31626TIP3 H151452 3.885 11.445 12.700 1.3448 2.1540 0.4862 31626TIP3 H251453 3.869 11.383 12.837 0.8711 2.0390 0.3816 31627TIP3 OH251454 6.853 3.493 10.545 0.0274 0.1125 -0.0309 31627TIP3 H151455 6.946 3.514 10.547 -0.1022 0.7036 1.6915 31627TIP3 H251456 6.831 3.475 10.637 -1.3562 -0.9248 -0.5425 31628TIP3 OH251457 5.960 9.763 3.683 0.0462 -0.2099 0.4206 31628TIP3 H151458 5.889 9.793 3.626 1.1226 -0.0688 -0.9227 31628TIP3 H251459 6.009 9.701 3.628 0.2271 -1.2871 1.7550 31629TIP3 OH251460 4.409 3.439 2.305 0.2296 0.2254 -0.5686 31629TIP3 H151461 4.338 3.501 2.287 1.2173 1.0098 -1.9788 31629TIP3 H251462 4.426 3.448 2.399 -0.9563 0.6365 -0.3782 31630TIP3 OH251463 3.193 3.516 3.288 0.3200 0.0093 -0.7578 31630TIP3 H151464 3.152 3.567 3.217 -2.7138 0.7084 1.2842 31630TIP3 H251465 3.149 3.431 3.284 2.3845 -1.0898 -1.5460 31631TIP3 OH251466 1.331 7.613 5.145 0.1170 0.0338 0.1321 31631TIP3 H151467 1.377 7.546 5.196 1.2491 0.6844 -0.0054 31631TIP3 H251468 1.295 7.565 5.070 2.1144 -0.2174 -0.7229 31632TIP3 OH251469 4.020 7.894 1.566 0.1989 -0.0964 -0.1471 31632TIP3 H151470 3.937 7.864 1.603 -0.9892 3.2604 0.3105 31632TIP3 H251471 4.031 7.983 1.600 2.4808 0.7021 -2.5728 31633TIP3 OH251472 1.368 6.886 12.061 0.0441 0.0142 0.3079 31633TIP3 H151473 1.435 6.896 12.129 0.3118 1.6215 -0.1488 31633TIP3 H251474 1.285 6.897 12.108 0.2047 0.5806 0.4644 31634TIP3 OH251475 9.143 5.313 3.474 0.2573 0.0001 -0.0288 31634TIP3 H151476 9.231 5.339 3.502 -0.0292 1.0317 -0.0356 31634TIP3 H251477 9.149 5.305 3.379 0.3785 -0.0651 -0.0156 31635TIP3 OH251478 1.711 1.594 1.834 0.1442 -0.3698 0.0420 31635TIP3 H151479 1.742 1.638 1.913 -0.1564 0.0822 -0.0883 31635TIP3 H251480 1.694 1.665 1.772 -0.6627 -0.6467 -0.0635 31636TIP3 OH251481 7.902 0.320 1.224 -0.2455 -0.3715 -0.0097 31636TIP3 H151482 7.895 0.413 1.246 -0.3133 -0.4031 0.1045 31636TIP3 H251483 7.969 0.286 1.283 -0.0512 -0.3471 -0.2114 31637TIP3 OH251484 5.170 11.038 11.916 -0.5864 -0.2729 0.7012 31637TIP3 H151485 5.196 10.952 11.882 0.2023 0.1473 0.2351 31637TIP3 H251486 5.150 11.089 11.837 0.7818 0.5583 0.8752 31638TIP3 OH251487 8.136 5.123 0.753 0.0254 0.8537 -0.4803 31638TIP3 H151488 8.154 5.216 0.736 -1.6803 1.0471 -1.4832 31638TIP3 H251489 8.159 5.079 0.672 -0.8532 0.6541 -0.6238 31639TIP3 OH251490 11.496 0.142 12.535 -0.6699 -0.1618 0.0513 31639TIP3 H151491 11.428 0.164 12.473 1.4165 4.5819 -0.9916 31639TIP3 H251492 11.565 0.102 12.482 -1.5195 -2.7709 0.7298 31640TIP3 OH251493 3.598 4.440 4.632 0.1335 -0.3967 -0.0849 31640TIP3 H151494 3.507 4.470 4.638 0.3493 -0.0198 1.7404 31640TIP3 H251495 3.649 4.515 4.661 1.0254 -0.7534 -0.6972 31641TIP3 OH251496 3.171 0.685 2.015 -0.4279 -0.2322 -0.0517 31641TIP3 H151497 3.261 0.662 2.038 -0.8470 -0.6613 1.2377 31641TIP3 H251498 3.161 0.657 1.924 1.2948 1.4914 -0.8287 31642TIP3 OH251499 1.282 0.606 1.977 0.0922 0.1688 -0.0424 31642TIP3 H151500 1.312 0.587 2.066 0.0484 -2.4257 -0.5079 31642TIP3 H251501 1.357 0.588 1.921 -0.0402 1.2733 -0.6200 31643TIP3 OH251502 4.152 8.402 12.965 0.3679 0.1479 -0.8558 31643TIP3 H151503 4.084 8.351 13.010 0.2731 0.0261 -1.1347 31643TIP3 H251504 4.180 8.466 13.030 1.7777 -1.4073 0.1405 31644TIP3 OH251505 6.380 10.866 1.218 0.4111 -0.2995 0.3359 31644TIP3 H151506 6.426 10.816 1.150 0.2975 1.1099 -0.8279 31644TIP3 H251507 6.435 10.943 1.232 -0.0298 -0.1325 1.1987 31645TIP3 OH251508 4.205 6.838 9.511 -0.6469 0.4405 -0.3181 31645TIP3 H151509 4.283 6.785 9.528 -0.3805 0.6966 -0.7448 31645TIP3 H251510 4.237 6.927 9.499 -1.1523 0.8272 0.9778 31646TIP3 OH251511 0.253 2.095 4.241 -0.0207 0.0871 0.5766 31646TIP3 H151512 0.281 2.139 4.321 1.2980 -0.2433 0.3210 31646TIP3 H251513 0.321 2.030 4.224 -1.4419 -1.4151 0.4211 31647TIP3 OH251514 5.613 3.379 11.319 -0.3361 -0.1722 -0.2585 31647TIP3 H151515 5.695 3.333 11.301 0.1230 -0.3030 1.9218 31647TIP3 H251516 5.634 3.471 11.305 0.3634 -0.1553 0.8223 31648TIP3 OH251517 5.545 10.302 12.015 0.2047 0.0316 0.0767 31648TIP3 H151518 5.484 10.363 11.974 0.3763 0.2946 0.2077 31648TIP3 H251519 5.629 10.348 12.012 0.6925 -0.8661 -1.3532 31649TIP3 OH251520 6.759 8.029 0.613 0.1114 -0.3430 -0.0451 31649TIP3 H151521 6.766 8.089 0.687 2.2961 0.5732 -0.9220 31649TIP3 H251522 6.772 7.942 0.653 -0.0365 0.0204 0.8300 31650TIP3 OH251523 11.574 9.390 4.169 0.1610 -0.1129 -0.3889 31650TIP3 H151524 11.662 9.413 4.199 0.6284 -1.5733 -0.5404 31650TIP3 H251525 11.528 9.474 4.163 1.5241 0.6793 -0.2834 31651TIP3 OH251526 9.843 3.932 3.221 0.3106 -0.2831 -0.2772 31651TIP3 H151527 9.866 3.848 3.262 1.9148 0.9429 1.5098 31651TIP3 H251528 9.921 3.956 3.171 -0.1726 0.1294 -0.8439 31652TIP3 OH251529 0.163 2.620 10.112 0.0342 0.0651 0.7008 31652TIP3 H151530 0.188 2.712 10.116 0.0731 0.1296 -0.5585 31652TIP3 H251531 0.206 2.587 10.033 0.0845 -1.0600 1.1808 31653TIP3 OH251532 8.483 5.275 11.916 0.1407 0.2005 -0.0413 31653TIP3 H151533 8.489 5.190 11.960 0.5324 -1.0021 -2.2873 31653TIP3 H251534 8.570 5.289 11.878 0.4949 2.2910 1.3812 31654TIP3 OH251535 2.814 8.671 1.419 -0.3296 -0.1304 -0.4299 31654TIP3 H151536 2.728 8.644 1.386 -0.4918 -2.3693 1.5325 31654TIP3 H251537 2.840 8.600 1.478 2.0884 1.3320 0.3965 31655TIP3 OH251538 7.237 8.135 4.262 0.0039 0.4725 0.2384 31655TIP3 H151539 7.259 8.077 4.335 0.1881 -0.7099 -0.7217 31655TIP3 H251540 7.147 8.164 4.280 -0.8254 -1.6665 -0.2052 31656TIP3 OH251541 5.598 2.756 10.318 0.5982 -0.4781 0.5142 31656TIP3 H151542 5.613 2.725 10.228 0.7982 -0.6727 0.6138 31656TIP3 H251543 5.676 2.808 10.339 1.1329 -1.4465 1.0146 31657TIP3 OH251544 5.088 5.392 1.551 -0.3517 -0.4842 0.1829 31657TIP3 H151545 5.103 5.476 1.507 0.2178 -0.3001 0.6979 31657TIP3 H251546 5.139 5.329 1.501 1.3678 -0.0533 1.2765 31658TIP3 OH251547 3.916 6.678 0.063 0.6836 0.4379 -0.1449 31658TIP3 H151548 3.898 6.588 0.090 0.7697 0.2681 -0.6412 31658TIP3 H251549 3.837 6.726 0.087 0.6349 0.2301 0.1194 31659TIP3 OH251550 4.915 8.210 0.778 -0.0978 0.5280 0.0134 31659TIP3 H151551 4.972 8.286 0.768 1.3465 -0.4742 0.2555 31659TIP3 H251552 4.964 8.138 0.737 -0.8562 -0.5184 0.8946 31660TIP3 OH251553 1.315 0.172 11.585 -0.3529 -0.2037 -0.4107 31660TIP3 H151554 1.366 0.096 11.611 -0.5986 -0.4351 -0.5947 31660TIP3 H251555 1.233 0.164 11.634 0.3079 0.8903 0.9206 31661TIP3 OH251556 4.980 8.193 11.332 -0.1456 0.2321 0.3802 31661TIP3 H151557 4.936 8.262 11.382 -1.4135 -0.8963 0.8860 31661TIP3 H251558 4.985 8.119 11.393 -1.1022 -0.9586 -0.9194 31662TIP3 OH251559 6.708 6.804 0.924 0.2561 -0.5945 0.1536 31662TIP3 H151560 6.676 6.798 1.014 -0.4662 1.0453 0.0447 31662TIP3 H251561 6.754 6.888 0.921 -1.1101 0.1550 -1.4060 31663TIP3 OH251562 5.238 9.672 1.797 0.2927 0.4117 0.2217 31663TIP3 H151563 5.271 9.589 1.763 -1.8549 -1.0243 1.5045 31663TIP3 H251564 5.282 9.683 1.881 0.7494 0.7453 -0.0483 31664TIP3 OH251565 9.857 8.278 11.859 0.0142 0.1819 0.0873 31664TIP3 H151566 9.767 8.263 11.829 -0.2061 0.3228 0.6599 31664TIP3 H251567 9.912 8.256 11.784 -0.4888 -0.1575 -0.1830 31665TIP3 OH251568 2.792 10.123 4.459 0.1905 0.3595 -0.4998 31665TIP3 H151569 2.826 10.050 4.510 -0.3360 1.3243 1.3223 31665TIP3 H251570 2.865 10.185 4.454 0.4177 0.0272 -1.4381 31666TIP3 OH251571 10.644 10.216 12.240 -0.0521 0.1970 0.3666 31666TIP3 H151572 10.686 10.186 12.160 2.4752 0.0512 1.6571 31666TIP3 H251573 10.633 10.136 12.293 -1.2484 0.3564 0.3822 31667TIP3 OH251574 5.229 1.058 2.656 -0.1716 -0.4831 0.2526 31667TIP3 H151575 5.165 1.129 2.663 0.1182 -0.2913 1.1824 31667TIP3 H251576 5.203 1.010 2.578 0.1053 1.1009 -0.8612 31668TIP3 OH251577 4.395 1.006 12.663 -0.4834 -0.0499 -0.0971 31668TIP3 H151578 4.334 1.022 12.591 -0.1987 -0.9858 -0.5647 31668TIP3 H251579 4.475 1.051 12.638 -0.3529 -0.4561 -0.4242 31669TIP3 OH251580 8.848 4.369 3.565 -0.6848 -0.3017 0.1073 31669TIP3 H151581 8.823 4.386 3.656 -1.0246 -1.5238 0.2605 31669TIP3 H251582 8.766 4.343 3.522 -0.1453 -1.9921 0.0308 31670TIP3 OH251583 3.870 1.307 12.542 0.6298 0.0951 -0.0804 31670TIP3 H151584 3.922 1.341 12.469 0.0989 -0.0438 -0.5312 31670TIP3 H251585 3.786 1.353 12.535 1.2024 1.5046 1.5789 31671TIP3 OH251586 7.661 7.384 1.748 0.1893 0.1906 0.4251 31671TIP3 H151587 7.624 7.330 1.818 0.1771 1.2310 1.2615 31671TIP3 H251588 7.727 7.328 1.707 -1.5050 -1.2986 -0.3655 31672TIP3 OH251589 10.223 5.053 2.406 -0.2545 -0.0787 0.5931 31672TIP3 H151590 10.270 4.985 2.455 -0.5463 -0.4026 0.4295 31672TIP3 H251591 10.245 5.135 2.451 1.4209 -0.0658 -0.1968 31673TIP3 OH251592 2.843 10.103 2.989 -0.0218 -0.2817 0.0436 31673TIP3 H151593 2.858 10.121 2.896 0.6049 0.1459 0.2197 31673TIP3 H251594 2.847 10.189 3.031 0.5449 -0.5630 0.5781 31674TIP3 OH251595 1.966 8.361 1.559 -0.0802 0.1706 0.1016 31674TIP3 H151596 1.913 8.433 1.525 0.1178 0.6645 0.8074 31674TIP3 H251597 2.038 8.352 1.496 -1.4999 -1.1690 -1.4035 31675TIP3 OH251598 2.499 6.631 1.286 0.5763 0.0091 0.2443 31675TIP3 H151599 2.568 6.631 1.220 -1.3454 -0.2575 -1.9028 31675TIP3 H251600 2.493 6.540 1.315 0.0103 -0.3324 -0.8739 31676TIP3 OH251601 8.050 2.953 9.906 0.0653 0.5516 -0.5405 31676TIP3 H151602 8.099 2.972 9.827 -0.7609 0.2360 -1.1459 31676TIP3 H251603 8.112 2.968 9.978 0.7462 1.0805 -1.2289 31677TIP3 OH251604 10.938 7.208 12.776 0.0806 -0.1005 -0.0751 31677TIP3 H151605 10.922 7.118 12.748 1.0500 0.1002 -1.3178 31677TIP3 H251606 10.922 7.206 12.871 -2.4903 -0.9611 -0.4326 31678TIP3 OH251607 1.247 5.789 13.285 -0.3510 -0.3958 -0.5270 31678TIP3 H151608 1.162 5.747 13.268 0.0942 -0.8125 -1.8512 31678TIP3 H251609 1.225 5.881 13.303 -1.1568 -0.7169 0.2155 31679TIP3 OH251610 2.332 6.529 12.408 0.0974 -0.8252 0.1040 31679TIP3 H151611 2.301 6.442 12.387 0.4807 -0.7777 -0.6860 31679TIP3 H251612 2.346 6.572 12.324 0.0871 -0.0600 0.4747 31680TIP3 OH251613 5.482 9.628 -0.003 0.1030 -0.4212 0.1149 31680TIP3 H151614 5.407 9.632 0.056 1.0887 1.9110 1.3534 31680TIP3 H251615 5.485 9.714 -0.045 2.7204 0.0546 1.0353 31681TIP3 OH251616 8.552 0.238 1.978 0.7883 -0.3198 -0.1791 31681TIP3 H151617 8.618 0.182 2.017 0.2527 -0.9211 -0.1181 31681TIP3 H251618 8.592 0.325 1.976 0.4356 0.0072 2.7500 31682TIP3 OH251619 8.416 0.360 3.357 -0.8263 0.3498 -0.1689 31682TIP3 H151620 8.456 0.369 3.271 -2.6202 1.0520 -0.9742 31682TIP3 H251621 8.464 0.289 3.399 1.3914 1.3181 -0.9605 31683TIP3 OH251622 4.096 3.858 3.378 0.1599 0.3435 -0.1846 31683TIP3 H151623 4.073 3.946 3.409 1.6676 0.9546 -0.7047 31683TIP3 H251624 4.112 3.870 3.284 -1.7474 -0.9522 -0.7284 31684TIP3 OH251625 10.212 9.430 3.826 0.4957 0.4185 0.0836 31684TIP3 H151626 10.147 9.464 3.888 0.2634 0.0189 0.0679 31684TIP3 H251627 10.266 9.371 3.879 -1.6714 -2.4859 -0.6638 31685TIP3 OH251628 4.092 3.164 2.422 -0.2842 -0.1337 -0.2571 31685TIP3 H151629 4.033 3.239 2.416 -2.2605 -1.6783 -3.8001 31685TIP3 H251630 4.036 3.092 2.452 1.2508 -0.5571 1.7964 31686TIP3 OH251631 3.090 4.671 3.125 -0.0331 -0.4703 0.1229 31686TIP3 H151632 3.148 4.595 3.114 2.3068 1.4392 -1.7954 31686TIP3 H251633 3.060 4.691 3.036 -0.4425 0.9868 0.5571 31687TIP3 OH251634 3.613 0.042 1.510 0.5089 -0.7116 0.2812 31687TIP3 H151635 3.686 -0.019 1.522 1.1731 -0.2498 -1.2093 31687TIP3 H251636 3.652 0.128 1.524 0.2674 -0.4587 -0.5889 31688TIP3 OH251637 10.739 0.946 11.545 0.3335 0.4687 -0.0880 31688TIP3 H151638 10.803 0.922 11.477 1.3718 1.4436 0.5102 31688TIP3 H251639 10.666 0.886 11.531 0.8979 0.0607 -1.5098 31689TIP3 OH251640 10.431 4.110 0.055 0.2115 0.1274 -0.5010 31689TIP3 H151641 10.364 4.121 -0.013 1.0302 2.5217 -1.0147 31689TIP3 H251642 10.383 4.117 0.137 -0.2100 1.9648 -0.8591 31690TIP3 OH251643 3.817 2.923 11.351 0.4328 0.1561 -0.6023 31690TIP3 H151644 3.737 2.900 11.399 1.6444 -2.3293 0.4036 31690TIP3 H251645 3.793 2.914 11.259 -1.0727 1.8990 -0.4415 31691TIP3 OH251646 10.233 6.803 12.853 0.4437 0.0325 -0.2763 31691TIP3 H151647 10.282 6.842 12.926 1.5061 -0.8021 -0.5254 31691TIP3 H251648 10.297 6.749 12.808 -0.5458 -0.5089 -1.0501 31692TIP3 OH251649 5.232 4.151 5.134 -0.9191 0.3613 -0.3357 31692TIP3 H151650 5.220 4.056 5.139 -0.5971 0.1659 -2.3619 31692TIP3 H251651 5.253 4.168 5.042 -2.4889 2.5764 -0.3815 31693TIP3 OH251652 7.728 10.514 10.426 0.6787 0.4415 -0.6098 31693TIP3 H151653 7.643 10.512 10.380 1.3112 0.5942 -1.8316 31693TIP3 H251654 7.726 10.595 10.477 0.5951 1.1168 -1.6586 31694TIP3 OH251655 9.909 6.026 2.013 -0.3770 0.4738 0.4805 31694TIP3 H151656 9.993 6.057 2.047 0.0261 0.3824 -0.3975 31694TIP3 H251657 9.898 5.939 2.049 0.5829 -0.0722 -0.4834 31695TIP3 OH251658 1.069 7.473 0.256 -0.5633 -0.0697 -0.0778 31695TIP3 H151659 0.994 7.531 0.249 1.0367 1.9431 -1.8951 31695TIP3 H251660 1.031 7.387 0.274 -3.0811 1.3235 1.8194 31696TIP3 OH251661 3.222 2.605 11.007 -0.8540 -0.6098 -0.5321 31696TIP3 H151662 3.196 2.636 10.920 -0.1642 -0.6950 -0.7798 31696TIP3 H251663 3.312 2.576 10.995 -0.5622 -0.0916 0.3498 31697TIP3 OH251664 2.100 3.958 4.074 -0.5078 0.4305 -0.7301 31697TIP3 H151665 2.038 3.896 4.112 -2.3027 3.2545 1.3586 31697TIP3 H251666 2.164 3.973 4.144 -0.6795 1.6033 -0.8060 31698TIP3 OH251667 10.437 9.005 0.417 0.0422 0.2854 0.5928 31698TIP3 H151668 10.532 9.009 0.423 0.1615 0.9420 -1.0481 31698TIP3 H251669 10.421 8.952 0.338 -0.9795 -0.5686 1.3491 31699TIP3 OH251670 3.851 0.925 0.020 -0.3009 -0.6260 0.2229 31699TIP3 H151671 3.942 0.912 -0.006 0.3100 -2.6303 2.8454 31699TIP3 H251672 3.855 0.993 0.088 -0.6279 -1.1585 0.7886 31700TIP3 OH251673 2.544 4.379 9.552 0.3560 -0.3032 0.7481 31700TIP3 H151674 2.474 4.317 9.531 1.1112 -1.6020 1.8953 31700TIP3 H251675 2.503 4.442 9.612 -1.1029 1.9146 -2.2752 31701TIP3 OH251676 1.098 6.558 1.805 -0.2238 -0.1592 -0.0537 31701TIP3 H151677 1.182 6.568 1.761 0.5373 1.1198 1.5532 31701TIP3 H251678 1.109 6.479 1.859 -0.2916 -0.3506 -0.3169 31702TIP3 OH251679 0.584 0.313 3.865 -0.1747 -0.0872 -0.0237 31702TIP3 H151680 0.582 0.219 3.883 1.1828 -0.1842 -0.2364 31702TIP3 H251681 0.661 0.345 3.914 -0.0142 0.7202 -0.7709 31703TIP3 OH251682 8.308 11.012 8.212 0.3766 -0.1221 -0.0595 31703TIP3 H151683 8.231 10.990 8.264 -0.1795 1.4388 -0.1795 31703TIP3 H251684 8.368 11.053 8.274 1.0067 -1.0592 -0.0290 31704TIP3 OH251685 2.011 6.151 4.486 -0.0920 0.3272 0.0284 31704TIP3 H151686 2.065 6.097 4.429 1.7939 0.7797 1.2833 31704TIP3 H251687 1.949 6.090 4.526 0.2669 -0.4294 -0.5452 31705TIP3 OH251688 5.553 6.173 3.584 0.0369 0.3990 -0.3424 31705TIP3 H151689 5.632 6.121 3.568 -0.2826 -1.4882 3.1558 31705TIP3 H251690 5.585 6.263 3.592 1.1184 0.3453 -3.1973 31706TIP3 OH251691 8.514 7.398 2.312 0.4473 0.5827 0.6697 31706TIP3 H151692 8.551 7.471 2.264 -0.0843 0.3944 -0.0457 31706TIP3 H251693 8.577 7.327 2.301 0.7841 0.8188 1.0539 31707TIP3 OH251694 2.020 8.941 2.594 -0.0169 0.1474 0.0406 31707TIP3 H151695 2.064 8.879 2.652 0.5232 -0.3685 -0.8980 31707TIP3 H251696 1.963 8.887 2.539 0.9756 0.3740 -1.2531 31708TIP3 OH251697 4.342 7.011 3.552 -0.7885 -0.0341 0.0184 31708TIP3 H151698 4.293 6.963 3.619 0.5660 -0.9052 0.4269 31708TIP3 H251699 4.324 7.103 3.570 -0.2444 -0.2290 1.7907 31709TIP3 OH251700 2.953 8.043 0.609 0.1315 0.3541 -0.2630 31709TIP3 H151701 2.917 8.079 0.691 -0.2708 0.7219 -0.5960 31709TIP3 H251702 2.933 7.949 0.614 -2.8615 0.8323 -1.3970 31710TIP3 OH251703 0.727 10.650 4.900 0.0258 0.0000 0.1598 31710TIP3 H151704 0.650 10.628 4.848 -0.6673 -0.2243 1.2515 31710TIP3 H251705 0.696 10.651 4.991 1.3257 -0.2097 0.6336 31711TIP3 OH251706 10.419 9.992 2.572 0.0585 -0.4205 -0.5259 31711TIP3 H151707 10.455 10.080 2.584 -2.2684 0.4399 0.8510 31711TIP3 H251708 10.474 9.936 2.626 2.8772 -0.3081 -3.0066 31712TIP3 OH251709 9.196 2.273 0.300 0.0045 0.3321 0.4445 31712TIP3 H151710 9.258 2.263 0.372 2.0558 -1.3785 -1.4141 31712TIP3 H251711 9.184 2.185 0.266 -3.6480 0.5728 0.7635 31713TIP3 OH251712 3.459 6.749 4.673 -0.0129 0.0557 0.1424 31713TIP3 H151713 3.545 6.715 4.648 -0.8014 -1.3543 -0.7688 31713TIP3 H251714 3.421 6.781 4.591 -0.3212 0.8007 0.5625 31714TIP3 OH251715 10.752 11.249 2.481 -0.0527 -0.2151 0.1278 31714TIP3 H151716 10.809 11.207 2.416 -0.6958 -0.5989 -0.1954 31714TIP3 H251717 10.775 11.342 2.475 0.6034 -0.3727 0.0679 31715TIP3 OH251718 4.336 9.614 1.099 -0.1914 -0.6130 -0.1912 31715TIP3 H151719 4.258 9.567 1.068 -0.7867 -1.0940 1.9134 31715TIP3 H251720 4.303 9.673 1.166 0.9841 0.7974 -0.8048 31716TIP3 OH251721 4.135 10.530 1.798 0.0259 0.0116 -0.1553 31716TIP3 H151722 4.040 10.543 1.804 0.1410 0.3496 1.2853 31716TIP3 H251723 4.149 10.438 1.817 0.0400 0.1435 0.4995 31717TIP3 OH251724 4.882 11.630 11.670 0.4413 -0.4267 0.4114 31717TIP3 H151725 4.813 11.628 11.604 1.6795 0.6352 -0.9813 31717TIP3 H251726 4.955 11.582 11.629 1.0759 -0.1410 1.1872 31718TIP3 OH251727 10.650 11.208 9.438 0.5527 0.3549 0.3860 31718TIP3 H151728 10.696 11.143 9.385 -0.0207 0.4578 -0.2402 31718TIP3 H251729 10.598 11.258 9.376 0.3231 0.8599 0.9732 31719TIP3 OH251730 3.078 0.195 3.941 0.3111 0.1805 -0.9861 31719TIP3 H151731 3.148 0.136 3.914 -0.3714 -0.0732 -2.3149 31719TIP3 H251732 3.029 0.147 4.008 0.5576 -0.2152 -1.0904 31720TIP3 OH251733 2.229 6.060 3.961 0.4227 -0.1760 0.6502 31720TIP3 H151734 2.230 5.969 3.931 -1.4681 -0.6937 1.9713 31720TIP3 H251735 2.302 6.067 4.022 1.5071 -0.3441 -0.5736 31721TIP3 OH251736 3.206 3.296 11.696 0.1432 0.2724 0.0866 31721TIP3 H151737 3.155 3.219 11.718 -0.6499 0.7982 0.1308 31721TIP3 H251738 3.239 3.280 11.608 1.6598 -0.9765 0.8368 31722TIP3 OH251739 3.242 10.281 2.991 0.4340 0.0013 0.0261 31722TIP3 H151740 3.306 10.334 2.944 0.8907 -0.6885 -0.1422 31722TIP3 H251741 3.285 10.260 3.074 1.3408 -2.2605 -0.9411 31723TIP3 OH251742 5.636 3.649 1.302 -0.3641 -0.5532 0.0014 31723TIP3 H151743 5.626 3.556 1.279 -1.9197 -0.6784 1.0351 31723TIP3 H251744 5.551 3.673 1.341 0.2498 1.1200 0.3674 31724TIP3 OH251745 6.274 5.972 10.940 -0.0709 -0.1240 -0.2432 31724TIP3 H151746 6.279 6.065 10.920 -0.9637 0.0340 0.2073 31724TIP3 H251747 6.180 5.952 10.940 -0.1370 -0.3043 2.7817 31725TIP3 OH251748 6.335 8.596 4.490 0.0541 0.1563 0.5284 31725TIP3 H151749 6.375 8.537 4.555 -0.9527 -1.0228 0.1200 31725TIP3 H251750 6.371 8.567 4.406 -0.7085 -0.1322 0.2880 31726TIP3 OH251751 8.688 5.539 11.336 -0.1492 -0.6790 -0.4449 31726TIP3 H151752 8.686 5.443 11.333 1.5864 -0.7213 -1.1201 31726TIP3 H251753 8.747 5.560 11.408 0.4084 -0.1376 -1.0461 31727TIP3 OH251754 3.826 7.175 12.532 -0.0738 0.3102 0.0990 31727TIP3 H151755 3.787 7.154 12.616 -0.4585 -2.9210 -0.7529 31727TIP3 H251756 3.759 7.153 12.468 1.6084 -1.5028 -1.1958 31728TIP3 OH251757 2.363 0.869 1.979 0.1737 -0.7050 0.4719 31728TIP3 H151758 2.446 0.913 1.997 0.5199 -2.1405 2.8018 31728TIP3 H251759 2.297 0.935 1.997 0.7453 0.1909 -0.5505 31729TIP3 OH251760 0.728 7.245 3.323 0.0557 -0.3348 -0.1330 31729TIP3 H151761 0.697 7.253 3.233 -1.1218 -1.1847 0.1842 31729TIP3 H251762 0.815 7.205 3.314 0.0746 -0.1491 -0.8912 31730TIP3 OH251763 10.510 0.438 10.803 -0.2954 0.7063 0.3233 31730TIP3 H151764 10.531 0.374 10.871 -0.3457 0.6340 0.2705 31730TIP3 H251765 10.494 0.519 10.851 0.1805 0.7823 0.3616 31731TIP3 OH251766 4.924 1.905 12.836 0.4914 -0.4347 -0.1632 31731TIP3 H151767 4.895 1.944 12.918 -0.5384 1.9107 -1.5605 31731TIP3 H251768 4.993 1.964 12.804 1.0723 -1.4620 -0.8857 31732TIP3 OH251769 9.555 2.409 13.528 -0.5271 -0.1670 0.5209 31732TIP3 H151770 9.524 2.499 13.541 -0.3216 -0.1028 0.5803 31732TIP3 H251771 9.492 2.355 13.575 -1.9046 -0.2373 -1.3304 31733TIP3 OH251772 11.518 1.460 2.685 -0.1034 0.2575 -0.1185 31733TIP3 H151773 11.602 1.420 2.710 -1.0113 -1.3586 0.5173 31733TIP3 H251774 11.529 1.486 2.594 1.5340 1.3727 0.3484 31734TIP3 OH251775 7.762 4.776 3.050 0.2204 -0.2210 -0.0487 31734TIP3 H151776 7.737 4.726 3.128 -1.6250 -0.4782 -0.7410 31734TIP3 H251777 7.682 4.778 2.997 1.3661 0.1045 -1.8487 31735TIP3 OH251778 3.816 6.697 2.186 -0.4184 0.5025 0.0283 31735TIP3 H151779 3.899 6.687 2.231 0.9714 2.8361 -1.7856 31735TIP3 H251780 3.766 6.757 2.241 -0.2399 0.4049 0.2983 31736TIP3 OH251781 4.818 0.937 1.965 -0.4908 0.2146 0.4125 31736TIP3 H151782 4.792 0.886 2.042 -2.9768 -3.0029 -2.2575 31736TIP3 H251783 4.744 0.996 1.950 0.0597 0.9455 0.5211 31737TIP3 OH251784 0.989 1.326 13.256 -0.4506 0.0646 0.1668 31737TIP3 H151785 1.005 1.279 13.338 -0.7571 -1.1144 -0.4222 31737TIP3 H251786 1.074 1.365 13.234 0.8544 -3.0823 -1.0550 31738TIP3 OH251787 10.570 1.338 9.923 -0.0136 -0.0359 0.6003 31738TIP3 H151788 10.653 1.321 9.967 1.1955 -0.2989 -1.6526 31738TIP3 H251789 10.585 1.313 9.832 -2.3733 0.5375 -0.0169 31739TIP3 OH251790 0.616 3.908 4.722 -0.3284 0.1197 0.0424 31739TIP3 H151791 0.610 3.832 4.779 -0.6405 0.3075 0.2610 31739TIP3 H251792 0.558 3.973 4.761 0.0671 0.5347 -0.0471 31740TIP3 OH251793 9.880 2.922 3.711 0.0981 -1.0468 0.1704 31740TIP3 H151794 9.948 2.864 3.745 0.2048 0.3281 2.4929 31740TIP3 H251795 9.909 3.010 3.736 -2.0349 -0.3313 0.3290 31741TIP3 OH251796 2.434 9.727 0.101 -0.0029 0.0448 -0.0521 31741TIP3 H151797 2.406 9.639 0.075 -0.6512 0.9753 -2.9003 31741TIP3 H251798 2.378 9.748 0.176 0.2592 -1.9729 0.7879 31742TIP3 OH251799 5.475 9.426 4.346 -0.0392 -0.2444 0.1601 31742TIP3 H151800 5.509 9.497 4.292 -0.6716 -0.4480 -0.5193 31742TIP3 H251801 5.396 9.463 4.387 -0.6924 -0.7309 -0.6444 31743TIP3 OH251802 8.009 4.912 2.436 -0.1497 -0.1623 0.9864 31743TIP3 H151803 8.059 4.832 2.455 1.2605 0.6408 0.7707 31743TIP3 H251804 8.025 4.969 2.511 -1.9035 -0.3867 1.5888 31744TIP3 OH251805 2.836 5.546 12.462 0.1814 -0.6309 0.0447 31744TIP3 H151806 2.910 5.502 12.419 0.6423 1.4976 -1.4642 31744TIP3 H251807 2.774 5.565 12.392 0.0465 1.1900 0.6055 31745TIP3 OH251808 1.268 4.090 1.039 -0.3825 0.4620 -0.0185 31745TIP3 H151809 1.307 4.003 1.055 0.8901 1.0672 0.3017 31745TIP3 H251810 1.238 4.086 0.948 -0.0640 -0.2143 -0.1062 31746TIP3 OH251811 6.304 5.085 3.120 0.4406 -0.9634 0.1227 31746TIP3 H151812 6.219 5.085 3.164 0.3813 0.2685 0.0321 31746TIP3 H251813 6.365 5.056 3.188 0.2182 0.0670 0.7870 31747TIP3 OH251814 10.645 10.054 12.446 0.5803 0.0543 0.0710 31747TIP3 H151815 10.584 10.055 12.520 -1.1925 2.4562 -1.2659 31747TIP3 H251816 10.729 10.031 12.485 -0.7560 -1.5431 2.3289 31748TIP3 OH251817 1.414 5.028 0.100 0.0874 0.5658 -0.9302 31748TIP3 H151818 1.498 5.021 0.054 0.7205 0.3328 0.2031 31748TIP3 H251819 1.401 4.943 0.140 -0.6310 0.6478 -0.9701 31749TIP3 OH251820 11.152 9.643 10.433 0.1480 0.5052 -0.3770 31749TIP3 H151821 11.097 9.569 10.460 0.7142 1.2409 3.4244 31749TIP3 H251822 11.205 9.610 10.361 -0.6887 -2.2982 0.1998 31750TIP3 OH251823 8.424 8.351 0.987 -0.8334 -0.3131 0.3685 31750TIP3 H151824 8.418 8.398 1.070 -1.4425 0.9191 -0.3387 31750TIP3 H251825 8.342 8.371 0.942 -0.6316 -1.1818 -0.4240 31751TIP3 OH251826 3.437 4.699 0.475 -0.6949 -0.2549 -0.4693 31751TIP3 H151827 3.386 4.675 0.398 -1.6761 0.2982 -0.0142 31751TIP3 H251828 3.379 4.757 0.525 -0.9770 -2.3491 1.8281 31752TIP3 OH251829 5.511 8.480 1.558 0.1256 0.1706 -0.1733 31752TIP3 H151830 5.603 8.504 1.545 0.0703 1.1891 1.0865 31752TIP3 H251831 5.476 8.549 1.614 -1.3382 -0.3720 -0.3651 31753TIP3 OH251832 1.554 6.104 11.697 0.1939 0.2260 0.1182 31753TIP3 H151833 1.579 6.124 11.607 0.8394 -1.5437 -0.1388 31753TIP3 H251834 1.475 6.051 11.689 -0.5022 1.1376 0.6887 31754TIP3 OH251835 8.731 1.131 0.172 -0.2351 -0.9982 -0.1364 31754TIP3 H151836 8.753 1.224 0.179 -1.1217 -0.9141 2.4099 31754TIP3 H251837 8.800 1.095 0.116 1.5560 0.7354 0.8253 31755TIP3 OH251838 5.203 10.351 12.560 0.3244 0.0216 0.1342 31755TIP3 H151839 5.202 10.408 12.483 -0.0432 -0.8217 -0.4916 31755TIP3 H251840 5.112 10.352 12.591 0.1414 -0.8645 -0.3594 31756TIP3 OH251841 9.675 2.479 8.955 0.5902 0.8783 0.2378 31756TIP3 H151842 9.665 2.391 8.990 -0.9480 1.2233 0.7174 31756TIP3 H251843 9.705 2.465 8.865 0.3840 -0.1252 0.3109 31757TIP3 OH251844 2.549 2.136 0.037 0.2953 -0.5932 0.3310 31757TIP3 H151845 2.607 2.101 0.104 0.9365 1.1884 0.7778 31757TIP3 H251846 2.522 2.222 0.071 -2.3698 -1.1945 -0.0162 31758TIP3 OH251847 7.237 7.586 12.423 0.1845 -0.1003 -0.0614 31758TIP3 H151848 7.201 7.673 12.403 -1.2815 -0.8151 -0.7029 31758TIP3 H251849 7.186 7.556 12.499 -1.1574 -1.4226 -1.4121 31759TIP3 OH251850 5.465 10.089 11.783 -0.3366 -0.5116 -0.1076 31759TIP3 H151851 5.543 10.142 11.797 0.1784 -0.8942 -1.3503 31759TIP3 H251852 5.461 10.030 11.859 1.0898 -1.0828 -0.4393 31760TIP3 OH251853 9.069 0.313 11.315 0.3529 -0.1575 0.3772 31760TIP3 H151854 9.125 0.238 11.334 1.5515 0.5832 -0.0930 31760TIP3 H251855 9.108 0.353 11.238 -1.0700 0.1815 -0.2011 31761TIP3 OH251856 2.819 6.956 3.880 0.8820 0.2559 -0.5048 31761TIP3 H151857 2.892 7.009 3.847 -0.2545 1.6585 -0.8527 31761TIP3 H251858 2.751 6.965 3.813 -0.1049 0.0782 0.4555 31762TIP3 OH251859 1.506 8.748 3.445 -0.6255 0.2740 0.1445 31762TIP3 H151860 1.439 8.708 3.390 -0.7514 0.7021 -0.0178 31762TIP3 H251861 1.476 8.838 3.459 -1.4431 -0.2868 2.3036 31763TIP3 OH251862 9.210 7.264 3.310 0.0271 0.1067 -0.1029 31763TIP3 H151863 9.276 7.244 3.376 0.2469 -0.1872 -0.4062 31763TIP3 H251864 9.127 7.269 3.359 -0.1067 -1.9158 -0.0466 31764TIP3 OH251865 1.930 5.530 12.875 0.0305 0.3305 -0.6894 31764TIP3 H151866 2.023 5.538 12.893 -0.4315 2.6324 1.0584 31764TIP3 H251867 1.916 5.435 12.866 2.0658 -0.3375 1.8050 31765TIP3 OH251868 8.310 5.054 0.546 0.6350 0.3682 -0.3377 31765TIP3 H151869 8.299 5.066 0.451 0.2892 -1.3796 -0.5601 31765TIP3 H251870 8.404 5.036 0.557 0.4494 -0.7848 -0.5424 31766TIP3 OH251871 6.519 2.079 13.376 -0.5270 0.7155 0.5363 31766TIP3 H151872 6.561 2.020 13.313 -1.8096 -0.2543 0.5355 31766TIP3 H251873 6.491 2.021 13.447 -1.1615 1.4437 0.8893 31767TIP3 OH251874 2.393 9.191 13.020 -0.0621 -0.0853 -0.5511 31767TIP3 H151875 2.376 9.285 13.014 -0.5873 -0.1217 0.2709 31767TIP3 H251876 2.353 9.154 12.941 -2.3346 0.0467 0.4705 31768TIP3 OH251877 5.100 1.243 11.635 0.2603 0.4413 -0.5665 31768TIP3 H151878 5.172 1.261 11.575 0.8641 1.0057 0.2951 31768TIP3 H251879 5.140 1.247 11.722 -0.0366 -2.7665 -0.1382 31769TIP3 OH251880 1.320 1.223 4.464 -0.2640 -0.1574 0.3522 31769TIP3 H151881 1.257 1.267 4.407 0.1681 0.5368 0.4076 31769TIP3 H251882 1.265 1.175 4.527 -0.7376 0.3503 0.3331 31770TIP3 OH251883 8.168 4.646 2.429 0.3102 -0.4578 -0.0576 31770TIP3 H151884 8.145 4.598 2.350 -0.6908 -0.3043 0.1297 31770TIP3 H251885 8.262 4.662 2.420 0.3761 -1.1805 -0.8043 31771TIP3 OH251886 7.720 6.920 13.180 0.0533 0.1907 -0.4704 31771TIP3 H151887 7.725 6.888 13.271 0.2928 2.2647 0.2966 31771TIP3 H251888 7.650 6.867 13.141 -1.0443 0.1995 1.3493 31772TIP3 OH251889 5.970 10.138 2.335 -0.9485 0.3060 -0.2659 31772TIP3 H151890 5.995 10.091 2.256 -1.3913 1.0063 -0.8323 31772TIP3 H251891 5.912 10.077 2.381 0.0839 -0.4930 0.0272 31773TIP3 OH251892 8.139 7.781 3.458 -0.3241 -0.4489 -0.1985 31773TIP3 H151893 8.093 7.839 3.397 -1.1105 1.2973 1.9040 31773TIP3 H251894 8.204 7.837 3.500 0.8337 -1.8311 -0.0698 31774TIP3 OH251895 9.685 6.898 9.658 -0.0110 1.0535 0.7712 31774TIP3 H151896 9.709 6.842 9.584 1.3703 1.9812 0.4764 31774TIP3 H251897 9.701 6.844 9.735 -0.6062 0.3768 0.4300 31775TIP3 OH251898 7.390 9.600 11.604 0.1163 0.2426 -0.1331 31775TIP3 H151899 7.330 9.536 11.566 -0.5153 0.3487 0.6772 31775TIP3 H251900 7.455 9.615 11.535 -1.6594 1.3167 -1.6768 31776TIP3 OH251901 10.870 5.055 2.340 0.0998 0.2571 0.1580 31776TIP3 H151902 10.926 5.081 2.267 -0.5999 -0.4726 -0.6670 31776TIP3 H251903 10.795 5.114 2.335 0.3494 0.6243 0.6906 31777TIP3 OH251904 5.203 5.166 2.356 0.3728 0.7841 0.5983 31777TIP3 H151905 5.132 5.226 2.333 0.4444 1.3216 1.7171 31777TIP3 H251906 5.272 5.185 2.292 0.7969 2.6589 1.5261 31778TIP3 OH251907 4.656 9.835 3.985 0.5946 0.2925 -0.2704 31778TIP3 H151908 4.568 9.834 4.024 -0.1482 0.2243 -1.8370 31778TIP3 H251909 4.704 9.899 4.036 0.6656 -1.8984 2.6548 31779TIP3 OH251910 6.327 3.317 1.624 0.1490 -0.2067 -0.3420 31779TIP3 H151911 6.377 3.310 1.543 0.2213 -0.9771 -0.2336 31779TIP3 H251912 6.237 3.294 1.599 0.4246 -1.8446 0.0521 31780TIP3 OH251913 8.521 7.414 9.171 -0.4308 0.2971 0.4611 31780TIP3 H151914 8.443 7.465 9.191 -1.3161 -0.8023 -0.1328 31780TIP3 H251915 8.542 7.368 9.252 0.1656 1.2959 0.8939 31781TIP3 OH251916 9.770 6.255 11.679 -0.1884 0.3037 -1.0154 31781TIP3 H151917 9.721 6.234 11.759 -1.5142 0.2448 -1.8080 31781TIP3 H251918 9.837 6.187 11.674 -0.1033 0.2825 0.0207 31782TIP3 OH251919 8.384 6.899 11.138 -0.1678 0.6036 0.4526 31782TIP3 H151920 8.449 6.968 11.126 -0.4800 0.8822 0.3205 31782TIP3 H251921 8.300 6.946 11.138 -0.3942 0.2025 0.2078 31783TIP3 OH251922 4.001 6.748 0.882 0.7548 0.1523 -0.4273 31783TIP3 H151923 3.916 6.703 0.883 0.1310 1.3007 0.4231 31783TIP3 H251924 4.005 6.788 0.795 -0.3233 1.4061 0.0629 31784TIP3 OH251925 5.220 2.212 10.213 -0.0342 -0.1608 0.0440 31784TIP3 H151926 5.127 2.235 10.215 0.6273 2.9926 2.2682 31784TIP3 H251927 5.261 2.280 10.159 0.9882 -1.8231 -1.3824 31785TIP3 OH251928 8.579 6.820 12.845 0.0572 0.1848 0.0432 31785TIP3 H151929 8.510 6.796 12.784 0.6179 -0.4926 -0.3382 31785TIP3 H251930 8.535 6.827 12.930 -0.6639 0.8202 -0.3778 31786TIP3 OH251931 2.438 8.386 2.492 0.3410 0.0936 0.0369 31786TIP3 H151932 2.478 8.451 2.434 0.7139 -0.4650 -0.3534 31786TIP3 H251933 2.509 8.323 2.508 0.1587 0.1051 0.8919 31787TIP3 OH251934 4.174 3.286 11.726 -0.3028 -0.1791 0.4223 31787TIP3 H151935 4.141 3.372 11.700 -0.8960 0.3175 2.5868 31787TIP3 H251936 4.186 3.238 11.644 0.1907 2.0082 -0.8430 31788TIP3 OH251937 11.399 8.866 2.475 0.6169 0.1055 -0.2727 31788TIP3 H151938 11.481 8.816 2.478 0.9550 0.6732 0.4703 31788TIP3 H251939 11.391 8.902 2.563 -0.7820 -0.4715 -0.1395 31789TIP3 OH251940 11.094 0.203 1.530 0.6664 -0.4479 -0.5495 31789TIP3 H151941 11.055 0.141 1.591 0.3893 1.7489 1.6855 31789TIP3 H251942 11.188 0.197 1.546 0.5899 0.1655 0.1904 31790TIP3 OH251943 7.496 6.522 2.870 0.3573 -0.0067 -0.5054 31790TIP3 H151944 7.539 6.597 2.829 2.2218 -0.1988 0.9221 31790TIP3 H251945 7.496 6.543 2.964 -1.7142 -0.5593 -0.3369 31791TIP3 OH251946 2.365 8.999 13.472 -0.4584 0.1299 0.6760 31791TIP3 H151947 2.285 8.965 13.432 -1.1005 3.5821 -1.3519 31791TIP3 H251948 2.340 9.020 13.562 -1.2111 -0.6665 0.6706 31792TIP3 OH251949 4.964 2.304 3.910 0.0415 -0.1099 0.1785 31792TIP3 H151950 4.992 2.279 3.822 0.2355 0.3533 0.1070 31792TIP3 H251951 5.002 2.237 3.967 -0.5176 -0.7048 -0.1392 31793TIP3 OH251952 5.841 7.673 2.480 -0.6537 -0.0958 0.5821 31793TIP3 H151953 5.812 7.760 2.508 -0.4045 0.5859 -1.1694 31793TIP3 H251954 5.767 7.616 2.500 -1.5098 0.8333 0.1544 31794TIP3 OH251955 3.983 1.680 11.774 0.0747 -0.0471 0.2550 31794TIP3 H151956 3.936 1.701 11.693 2.8280 3.7660 -0.6116 31794TIP3 H251957 4.065 1.639 11.745 0.9061 0.9574 1.1077 31795TIP3 OH251958 5.119 6.129 1.689 0.3846 -0.2071 0.0947 31795TIP3 H151959 5.039 6.109 1.739 0.6030 0.8225 0.8745 31795TIP3 H251960 5.135 6.049 1.638 0.0048 -1.2132 1.4729 31796TIP3 OH251961 11.272 8.688 11.282 -0.4868 -0.7285 0.0078 31796TIP3 H151962 11.359 8.691 11.241 -0.2419 -0.0423 0.5466 31796TIP3 H251963 11.215 8.650 11.215 -0.4492 1.8286 -1.6452 31797TIP3 OH251964 7.313 3.019 3.218 -0.3772 -0.5223 -0.7129 31797TIP3 H151965 7.246 3.078 3.251 0.1543 -0.0770 -0.4285 31797TIP3 H251966 7.381 3.076 3.181 0.6508 -0.8945 0.5160 31798TIP3 OH251967 0.696 9.621 3.434 -0.2089 -0.3652 -0.7845 31798TIP3 H151968 0.787 9.651 3.430 -0.4432 0.5392 0.1674 31798TIP3 H251969 0.670 9.636 3.525 -1.6335 0.3432 -1.2772 31799TIP3 OH251970 3.298 9.906 2.908 -0.0024 -0.6741 0.2342 31799TIP3 H151971 3.318 9.813 2.922 0.2975 -0.6221 0.1640 31799TIP3 H251972 3.205 9.914 2.927 0.0592 -0.9098 0.6325 31800TIP3 OH251973 9.989 7.413 1.830 0.1067 -0.1305 -0.2753 31800TIP3 H151974 9.941 7.362 1.894 0.1023 1.4592 1.0598 31800TIP3 H251975 9.923 7.473 1.793 0.6194 0.6884 0.1071 31801TIP3 OH251976 4.433 5.455 13.488 0.2893 -0.1549 0.9508 31801TIP3 H151977 4.510 5.507 13.465 0.0888 0.6279 1.9841 31801TIP3 H251978 4.379 5.455 13.408 0.2475 1.3064 0.9633 31802TIP3 OH251979 2.031 6.796 3.805 -0.6451 0.8050 -0.0861 31802TIP3 H151980 2.079 6.714 3.796 -1.7443 0.1422 -0.0662 31802TIP3 H251981 2.022 6.809 3.899 -0.0609 1.2148 -0.0768 31803TIP3 OH251982 7.474 11.324 0.252 0.0037 0.4066 -0.3021 31803TIP3 H151983 7.565 11.296 0.243 -0.0443 -0.7833 2.1712 31803TIP3 H251984 7.477 11.396 0.315 -0.7766 0.4217 -0.2757 31804TIP3 OH251985 8.312 4.110 1.633 -0.0832 0.2278 -0.6632 31804TIP3 H151986 8.226 4.094 1.672 -0.0774 0.7381 -0.4302 31804TIP3 H251987 8.302 4.194 1.589 0.1807 0.0917 -0.9845 31805TIP3 OH251988 8.324 8.358 1.644 -0.2478 -0.0144 0.0481 31805TIP3 H151989 8.295 8.304 1.571 1.6968 0.9893 -1.5802 31805TIP3 H251990 8.418 8.342 1.651 -0.2524 0.4658 1.8869 31806TIP3 OH251991 8.424 10.326 8.862 -0.2294 0.0055 -0.1846 31806TIP3 H151992 8.375 10.246 8.883 -0.8434 1.0616 2.8993 31806TIP3 H251993 8.361 10.379 8.813 -0.6308 -0.4450 -0.1695 31807TIP3 OH251994 7.593 10.314 3.474 0.2553 0.0720 -0.2413 31807TIP3 H151995 7.595 10.362 3.556 0.9663 1.1954 -0.8893 31807TIP3 H251996 7.545 10.370 3.414 -1.0983 -1.1570 -0.3784 31808TIP3 OH251997 3.721 4.948 2.905 -0.4169 0.1406 -0.2348 31808TIP3 H151998 3.657 4.977 2.969 0.1463 -1.9161 1.3491 31808TIP3 H251999 3.670 4.903 2.838 -0.9220 1.5533 -0.8311 31809TIP3 OH252000 6.343 7.486 12.301 0.6899 0.0458 0.5124 31809TIP3 H152001 6.359 7.410 12.358 -1.2436 -0.4660 0.4584 31809TIP3 H252002 6.386 7.464 12.219 2.1452 0.0714 1.2427 31810TIP3 OH252003 0.309 8.900 3.995 0.1472 -0.1524 -0.1584 31810TIP3 H152004 0.323 8.964 4.065 -1.0296 -1.2392 1.1568 31810TIP3 H252005 0.327 8.948 3.915 -4.2880 3.1426 0.3954 31811TIP3 OH252006 0.910 3.500 4.006 -0.5054 -0.4551 0.8128 31811TIP3 H152007 0.942 3.467 3.922 -1.9342 2.3148 -0.9667 31811TIP3 H252008 0.833 3.445 4.025 -0.1071 -1.1750 0.3830 31812TIP3 OH252009 9.981 6.791 3.331 -0.0820 0.3116 0.1874 31812TIP3 H152010 9.968 6.885 3.327 -1.2031 0.2210 0.9557 31812TIP3 H252011 10.073 6.780 3.356 0.5633 1.1288 -1.6592 31813TIP3 OH252012 7.609 7.713 4.058 0.1103 -0.1341 0.0950 31813TIP3 H152013 7.547 7.783 4.076 -0.3288 -0.5108 0.0730 31813TIP3 H252014 7.661 7.745 3.984 -0.2805 0.0472 -0.1034 31814TIP3 OH252015 0.247 6.751 13.498 0.1618 0.0494 0.3618 31814TIP3 H152016 0.306 6.703 13.557 1.4198 1.5596 0.4189 31814TIP3 H252017 0.299 6.827 13.470 -1.7231 1.3557 0.2673 31815TIP3 OH252018 5.343 0.731 0.836 0.0335 0.1487 0.0977 31815TIP3 H152019 5.324 0.652 0.786 2.3940 -0.5064 0.1435 31815TIP3 H252020 5.313 0.712 0.924 2.8542 -1.7957 0.7580 31816TIP3 OH252021 11.570 1.182 0.797 0.4650 -0.2121 -0.2601 31816TIP3 H152022 11.661 1.185 0.829 0.7011 -1.4967 -0.7287 31816TIP3 H252023 11.563 1.257 0.739 0.6501 0.9746 1.1844 31817TIP3 OH252024 5.772 7.616 4.771 -0.1255 0.0972 0.0449 31817TIP3 H152025 5.702 7.633 4.833 0.5835 2.5860 0.2636 31817TIP3 H252026 5.770 7.691 4.711 1.5522 -0.4063 -0.6991 31818TIP3 OH252027 3.238 4.867 3.235 -0.3251 -0.2298 0.2175 31818TIP3 H152028 3.201 4.792 3.186 0.8659 -0.7910 0.1438 31818TIP3 H252029 3.172 4.936 3.225 -0.6607 -0.7073 -1.1911 31819TIP3 OH252030 10.732 2.412 2.779 -0.0701 0.6395 -0.5889 31819TIP3 H152031 10.715 2.386 2.689 -2.3980 1.8787 -0.6009 31819TIP3 H252032 10.725 2.330 2.829 1.1007 -0.0330 -1.4667 31820TIP3 OH252033 8.715 2.935 3.956 0.0384 -0.4656 0.2915 31820TIP3 H152034 8.685 3.016 3.915 0.1732 0.0543 1.1895 31820TIP3 H252035 8.641 2.874 3.947 0.1770 -0.4574 -0.9503 31821TIP3 OH252036 5.180 7.513 4.742 -0.1611 -0.1303 -0.1834 31821TIP3 H152037 5.232 7.556 4.809 0.7656 -0.6799 -0.5211 31821TIP3 H252038 5.200 7.420 4.752 -0.4138 -0.2700 -0.8765 31822TIP3 OH252039 11.395 11.354 1.840 -0.8511 -0.1412 -0.1643 31822TIP3 H152040 11.462 11.388 1.899 -1.3886 -0.3475 0.5794 31822TIP3 H252041 11.441 11.339 1.757 0.8133 -3.2349 1.1482 31823TIP3 OH252042 7.334 2.871 2.445 -0.5110 -0.1630 -0.1460 31823TIP3 H152043 7.288 2.940 2.493 -1.4872 -0.7425 -0.2224 31823TIP3 H252044 7.374 2.817 2.512 -1.3991 -0.6441 0.0158 31824TIP3 OH252045 2.769 8.660 11.912 0.3738 -0.4044 0.1478 31824TIP3 H152046 2.699 8.705 11.866 3.5227 2.6383 -2.2143 31824TIP3 H252047 2.763 8.690 12.003 -0.8148 0.5200 -0.2170 31825TIP3 OH252048 3.171 7.623 10.774 0.4071 -0.0519 0.0916 31825TIP3 H152049 3.244 7.560 10.774 0.2296 -0.2603 0.6761 31825TIP3 H252050 3.140 7.625 10.864 0.3560 0.8217 0.0668 31826TIP3 OH252051 6.789 1.775 2.446 -0.3564 -0.3821 0.4430 31826TIP3 H152052 6.779 1.796 2.353 0.3885 -0.0225 0.4440 31826TIP3 H252053 6.873 1.812 2.470 0.5840 -2.5473 0.6739 31827TIP3 OH252054 8.318 1.123 3.564 0.1879 -0.4213 0.0909 31827TIP3 H152055 8.321 1.218 3.552 2.4825 -0.0861 2.3915 31827TIP3 H252056 8.226 1.100 3.553 -0.2981 1.9166 -1.3217 31828TIP3 OH252057 9.713 3.889 1.533 -0.2007 0.1708 -0.0096 31828TIP3 H152058 9.662 3.838 1.470 0.8044 -0.3904 -0.3911 31828TIP3 H252059 9.739 3.967 1.484 2.5469 -1.3268 -1.1167 31829TIP3 OH252060 3.520 10.255 4.288 0.3375 0.0977 0.1244 31829TIP3 H152061 3.551 10.289 4.204 2.0212 2.0738 1.4424 31829TIP3 H252062 3.599 10.228 4.334 -0.3771 0.4546 1.6372 31830TIP3 OH252063 6.812 2.380 2.474 -0.4410 -0.2103 0.0008 31830TIP3 H152064 6.767 2.461 2.498 -0.7276 -0.1484 -0.7327 31830TIP3 H252065 6.875 2.366 2.545 -1.0539 0.1350 0.6210 31831TIP3 OH252066 10.017 9.108 11.903 0.0175 -0.8354 -0.2401 31831TIP3 H152067 10.041 9.081 11.815 -0.7131 -1.4107 -0.2762 31831TIP3 H252068 9.939 9.056 11.923 -0.2188 -0.2178 0.4830 31832TIP3 OH252069 6.209 4.183 3.086 0.1385 0.2052 0.0063 31832TIP3 H152070 6.254 4.112 3.042 -2.0184 -1.7235 0.7047 31832TIP3 H252071 6.268 4.211 3.156 0.1821 -2.4931 1.1556 31833TIP3 OH252072 10.869 1.720 4.060 0.3167 0.8200 0.2684 31833TIP3 H152073 10.924 1.713 4.138 0.1378 0.0456 0.3281 31833TIP3 H252074 10.816 1.640 4.060 -0.1315 1.1098 -0.3054 31834TIP3 OH252075 8.137 5.290 1.536 0.2850 -0.2683 -0.3719 31834TIP3 H152076 8.207 5.225 1.527 0.6244 -0.0271 0.4865 31834TIP3 H252077 8.056 5.239 1.530 0.4447 -0.3640 -3.0791 31835TIP3 OH252078 4.835 6.746 2.625 -0.7580 0.1246 -0.6942 31835TIP3 H152079 4.834 6.835 2.591 0.1054 0.3575 -0.1496 31835TIP3 H252080 4.743 6.719 2.624 -1.2671 1.6135 0.6208 31836TIP3 OH252081 6.297 10.950 2.095 -0.0291 0.7546 -0.4981 31836TIP3 H152082 6.269 10.946 2.003 2.5425 1.2066 -1.3765 31836TIP3 H252083 6.278 11.039 2.122 -0.1814 0.8159 -0.7963 31837TIP3 OH252084 9.788 7.610 8.400 0.2836 0.1081 -0.4942 31837TIP3 H152085 9.752 7.552 8.333 0.4650 1.1141 -1.4850 31837TIP3 H252086 9.726 7.683 8.405 0.2960 0.0712 0.4030 31838TIP3 OH252087 1.909 6.899 10.358 0.0030 0.4540 0.3586 31838TIP3 H152088 1.888 6.838 10.428 0.3200 -0.2818 -0.1774 31838TIP3 H252089 1.993 6.937 10.382 0.4497 -0.3222 0.0319 31839TIP3 OH252090 11.393 9.754 9.868 -0.0245 -0.6326 0.1988 31839TIP3 H152091 11.392 9.755 9.964 0.1268 -3.2915 0.3241 31839TIP3 H252092 11.433 9.669 9.846 0.4778 0.1569 -2.2321 31840TIP3 OH252093 2.083 10.672 1.136 -0.0079 0.6024 0.3912 31840TIP3 H152094 2.173 10.644 1.119 -0.5823 -1.0303 -0.1590 31840TIP3 H252095 2.071 10.750 1.081 0.1483 -0.9527 -1.9792 31841TIP3 OH252096 3.877 5.004 12.888 0.3351 0.2558 0.1394 31841TIP3 H152097 3.875 4.985 12.794 -1.1745 -1.4656 0.4692 31841TIP3 H252098 3.923 4.930 12.926 1.3936 1.1951 0.7502 31842TIP3 OH252099 9.068 11.201 0.987 0.2391 0.0118 0.7830 31842TIP3 H152100 9.014 11.244 1.054 0.4476 1.2948 0.1504 31842TIP3 H252101 9.058 11.107 1.005 -3.8756 0.0122 -0.5229 31843TIP3 OH252102 5.004 5.709 2.685 -0.2124 -0.2937 -0.2151 31843TIP3 H152103 5.073 5.728 2.748 -1.2729 -0.2884 0.9761 31843TIP3 H252104 4.968 5.625 2.712 -1.3948 0.2150 -0.1430 31844TIP3 OH252105 6.605 8.695 2.612 0.7022 -0.3385 -0.5755 31844TIP3 H152106 6.646 8.611 2.594 0.4598 -0.4218 -0.7485 31844TIP3 H252107 6.512 8.674 2.626 1.0231 -0.4315 1.8508 31845TIP3 OH252108 2.403 9.486 13.542 -0.6969 -0.1788 0.8973 31845TIP3 H152109 2.357 9.461 13.461 1.7765 0.2807 -0.7595 31845TIP3 H252110 2.412 9.404 13.591 -0.1970 -0.9291 -0.4024 31846TIP3 OH252111 7.191 0.676 8.778 0.8722 -0.1380 0.1633 31846TIP3 H152112 7.225 0.718 8.699 -0.3666 0.0266 -0.3045 31846TIP3 H252113 7.109 0.722 8.796 1.0484 -0.2839 1.4578 31847TIP3 OH252114 3.261 7.340 0.430 0.0864 -0.3738 0.8515 31847TIP3 H152115 3.168 7.323 0.416 0.2062 -0.7160 0.4721 31847TIP3 H252116 3.264 7.383 0.516 -0.3737 -0.8330 1.1084 31848TIP3 OH252117 5.446 5.114 2.180 0.0706 -0.2738 -0.2063 31848TIP3 H152118 5.533 5.076 2.189 0.2485 0.3947 1.1723 31848TIP3 H252119 5.458 5.188 2.120 0.4117 -0.3044 -0.1743 31849TIP3 OH252120 2.598 6.381 2.818 -0.5037 0.4144 0.5589 31849TIP3 H152121 2.569 6.416 2.734 1.0080 -0.8823 -0.5522 31849TIP3 H252122 2.636 6.296 2.797 -0.5221 -0.1487 2.6363 31850TIP3 OH252123 5.931 8.485 3.389 0.2789 -0.0443 -0.5131 31850TIP3 H152124 5.891 8.553 3.443 -0.1618 -0.1756 -0.6659 31850TIP3 H252125 5.922 8.518 3.299 -0.1522 -0.4043 -0.6093 31851TIP3 OH252126 7.308 0.042 12.177 -0.3096 -0.0128 0.1056 31851TIP3 H152127 7.326 0.074 12.089 0.0809 1.6018 0.7459 31851TIP3 H252128 7.214 0.020 12.176 0.3170 -3.2982 -1.6488 31852TIP3 OH252129 9.118 9.117 3.844 0.0118 -0.5140 -0.4832 31852TIP3 H152130 9.113 9.049 3.910 -0.1498 0.2008 0.2575 31852TIP3 H252131 9.029 9.152 3.838 -0.2945 -1.4807 -2.0794 31853TIP3 OH252132 5.650 10.005 4.138 -0.8203 0.1497 -0.2990 31853TIP3 H152133 5.694 10.051 4.067 0.6169 1.0550 1.1294 31853TIP3 H252134 5.644 9.914 4.107 1.9832 -0.0111 -0.6327 31854TIP3 OH252135 8.881 6.956 4.365 0.3630 -0.0776 0.1608 31854TIP3 H152136 8.808 6.930 4.309 1.7411 -0.1847 -1.6744 31854TIP3 H252137 8.868 7.050 4.379 -0.4504 -0.2167 0.3697 31855TIP3 OH252138 0.362 3.238 0.569 0.0033 -0.1544 -0.3475 31855TIP3 H152139 0.319 3.199 0.646 1.1376 2.0546 1.5231 31855TIP3 H252140 0.306 3.312 0.546 -0.5960 -1.0780 -2.0552 31856TIP3 OH252141 0.916 9.098 12.290 0.3123 -0.4901 -0.3688 31856TIP3 H152142 0.917 9.160 12.364 3.7887 0.9497 -1.4037 31856TIP3 H252143 0.881 9.149 12.217 0.1722 -0.7787 -0.5028 31857TIP3 OH252144 5.703 6.325 4.643 -0.4286 0.2919 0.0560 31857TIP3 H152145 5.641 6.329 4.716 1.3340 0.1027 1.6459 31857TIP3 H252146 5.785 6.357 4.680 -0.1917 3.6250 -2.7530 31858TIP3 OH252147 3.728 4.728 13.349 0.4692 0.1367 0.1014 31858TIP3 H152148 3.698 4.775 13.428 0.1529 0.1993 -0.0555 31858TIP3 H252149 3.765 4.646 13.382 1.4367 0.6770 0.4214 31859TIP3 OH252150 5.703 8.753 1.433 0.0944 0.0688 0.5415 31859TIP3 H152151 5.734 8.664 1.416 -0.2246 -0.5710 2.9510 31859TIP3 H252152 5.631 8.766 1.372 0.4336 -1.1591 -0.1361 31860TIP3 OH252153 7.241 10.347 13.591 0.2885 -0.1987 0.1784 31860TIP3 H152154 7.146 10.342 13.576 0.4465 -1.4274 -0.5527 31860TIP3 H252155 7.275 10.392 13.514 0.1774 1.4925 1.0805 31861TIP3 OH252156 3.608 8.818 0.523 -0.1955 -0.0342 -0.2863 31861TIP3 H152157 3.672 8.806 0.452 -0.0105 -0.7252 -0.0197 31861TIP3 H252158 3.647 8.771 0.597 -1.9106 -2.2577 -0.6675 31862TIP3 OH252159 9.107 8.391 0.438 0.4235 0.2113 0.7788 31862TIP3 H152160 9.026 8.375 0.486 -0.3539 -0.1052 -0.5793 31862TIP3 H252161 9.083 8.377 0.347 1.9254 0.5046 0.3215 31863TIP3 OH252162 4.875 6.669 2.364 0.2287 0.0333 -0.3058 31863TIP3 H152163 4.825 6.595 2.398 -0.7279 1.2961 1.1330 31863TIP3 H252164 4.865 6.738 2.429 3.4005 0.5659 -0.1982 31864TIP3 OH252165 10.847 8.716 4.839 -0.3490 -0.2462 -0.0230 31864TIP3 H152166 10.926 8.758 4.872 -0.2719 0.4341 -1.0216 31864TIP3 H252167 10.877 8.635 4.799 0.3119 1.2808 -2.9004 31865TIP3 OH252168 6.561 9.576 0.039 -1.0757 -0.1964 0.3600 31865TIP3 H152169 6.538 9.651 0.094 -1.2589 0.8680 -1.1042 31865TIP3 H252170 6.567 9.502 0.099 -1.8136 0.8164 1.7129 31866TIP3 OH252171 4.355 10.334 4.771 -0.3154 0.4836 -0.4391 31866TIP3 H152172 4.321 10.408 4.821 -0.5115 0.1368 -0.0512 31866TIP3 H252173 4.434 10.367 4.729 -0.3306 0.8757 -0.1633 31867TIP3 OH252174 4.597 8.973 10.507 0.0067 0.0209 0.1835 31867TIP3 H152175 4.553 8.948 10.588 -0.2261 1.0908 0.3957 31867TIP3 H252176 4.581 9.067 10.498 0.5684 0.0419 -0.7726 31868TIP3 OH252177 4.700 0.846 0.087 0.0543 -0.0800 0.2545 31868TIP3 H152178 4.732 0.765 0.047 -1.8004 -1.2157 0.9779 31868TIP3 H252179 4.655 0.818 0.167 1.6956 1.9189 2.0203 31869TIP3 OH252180 6.294 9.012 0.118 0.2085 0.2724 0.4494 31869TIP3 H152181 6.252 9.090 0.153 -0.6433 -0.1726 0.4355 31869TIP3 H252182 6.384 9.016 0.152 -0.0828 0.7866 1.1852 31870TIP3 OH252183 8.629 7.179 3.858 -0.1663 0.1104 0.2500 31870TIP3 H152184 8.641 7.085 3.873 1.5424 0.3553 0.5897 31870TIP3 H252185 8.546 7.200 3.900 0.7808 -0.7328 2.6573 31871TIP3 OH252186 4.279 7.930 4.585 0.3930 0.2340 0.0348 31871TIP3 H152187 4.311 7.882 4.662 -0.3228 -0.7058 -0.2450 31871TIP3 H252188 4.301 7.875 4.511 0.6864 0.9370 -0.4154 31872TIP3 OH252189 1.950 4.754 0.415 -0.0093 0.2641 -0.6778 31872TIP3 H152190 1.986 4.812 0.482 0.9023 0.3590 -1.2397 31872TIP3 H252191 2.017 4.687 0.403 -1.6905 -1.8775 1.0912 31873TIP3 OH252192 9.919 4.450 13.452 -0.1289 -0.2932 -0.0383 31873TIP3 H152193 10.010 4.419 13.448 0.3128 0.9381 0.0025 31873TIP3 H252194 9.875 4.405 13.380 0.6894 -0.3570 -0.5032 31874TIP3 OH252195 6.691 9.013 13.177 -0.1549 0.2391 0.1238 31874TIP3 H152196 6.759 8.948 13.161 0.1793 -0.0004 2.1983 31874TIP3 H252197 6.629 9.001 13.106 0.4539 -1.6144 -0.1519 31875TIP3 OH252198 6.704 1.906 4.679 0.0243 0.4018 0.2932 31875TIP3 H152199 6.753 1.988 4.691 -0.5247 0.6408 0.9996 31875TIP3 H252200 6.614 1.929 4.702 -0.5416 0.1132 -1.5439 31876TIP3 OH252201 6.365 8.867 2.071 -0.2257 -0.2568 -0.3380 31876TIP3 H152202 6.443 8.900 2.028 -0.8592 0.3923 -1.0246 31876TIP3 H252203 6.392 8.848 2.161 0.3351 1.4585 -0.1208 31877TIP3 OH252204 2.450 0.944 0.609 -0.0487 0.0684 -0.0101 31877TIP3 H152205 2.489 1.029 0.627 0.6096 -0.4871 1.3250 31877TIP3 H252206 2.365 0.964 0.571 0.7297 1.3068 -1.1892 31878TIP3 OH252207 6.354 9.880 1.757 0.6941 0.3121 -0.9022 31878TIP3 H152208 6.401 9.943 1.702 -0.3562 1.8022 -0.1749 31878TIP3 H252209 6.264 9.885 1.728 0.8520 -2.3489 -2.1253 31879TIP3 OH252210 7.100 7.187 11.720 -0.1305 0.1345 -0.2085 31879TIP3 H152211 7.130 7.268 11.678 1.2765 -0.0137 0.4524 31879TIP3 H252212 7.101 7.207 11.813 -0.3894 -0.4620 -0.0721 31880TIP3 OH252213 1.876 7.089 3.904 -0.7838 -0.0489 0.2138 31880TIP3 H152214 1.864 7.183 3.886 -0.9283 -0.6792 -4.1376 31880TIP3 H252215 1.788 7.057 3.924 -0.7642 0.6311 1.5270 31881TIP3 OH252216 5.149 1.204 9.786 -0.0726 0.4312 0.0845 31881TIP3 H152217 5.222 1.242 9.738 0.2515 -0.1279 0.1224 31881TIP3 H252218 5.084 1.274 9.792 -0.8929 0.0239 -2.7251 31882TIP3 OH252219 6.043 8.494 2.557 -0.0902 0.2746 0.2109 31882TIP3 H152220 6.126 8.482 2.603 1.0211 0.4599 -1.6484 31882TIP3 H252221 6.052 8.579 2.513 -0.4796 -0.5428 -1.5402 31883TIP3 OH252222 6.924 11.201 4.542 -0.0252 -0.1665 -0.3750 31883TIP3 H152223 6.845 11.155 4.511 0.6097 -0.4806 -1.6118 31883TIP3 H252224 6.994 11.168 4.486 0.6263 1.6459 -0.6956 31884TIP3 OH252225 6.958 7.497 2.761 0.1145 0.0237 0.1583 31884TIP3 H152226 6.888 7.561 2.755 2.4918 2.8002 -0.2979 31884TIP3 H252227 7.007 7.507 2.679 2.3217 -0.1007 1.3702 31885TIP3 OH252228 10.055 7.641 1.576 -0.2227 0.1860 0.3503 31885TIP3 H152229 10.089 7.700 1.508 1.7608 1.3558 2.2135 31885TIP3 H252230 10.131 7.589 1.602 -1.6697 -2.4541 -0.4128 31886TIP3 OH252231 8.968 5.081 2.153 0.1398 -0.0059 0.6470 31886TIP3 H152232 8.967 5.016 2.223 -0.9179 0.9039 1.5178 31886TIP3 H252233 9.059 5.112 2.151 0.3585 -0.5943 1.0922 31887TIP3 OH252234 10.799 10.788 1.893 0.3509 0.3620 -0.0709 31887TIP3 H152235 10.857 10.717 1.918 -0.3156 -0.6925 -1.4210 31887TIP3 H252236 10.713 10.747 1.885 -0.6901 1.9283 2.1069 31888TIP3 OH252237 4.900 7.735 8.366 -0.6049 0.1439 -0.2800 31888TIP3 H152238 4.858 7.736 8.452 2.7584 0.2690 1.5101 31888TIP3 H252239 4.911 7.828 8.344 1.1779 0.1765 0.6230 31889TIP3 OH252240 10.764 1.956 1.100 -0.0960 -0.2094 -0.1892 31889TIP3 H152241 10.829 1.964 1.170 0.5835 2.2680 -1.0142 31889TIP3 H252242 10.812 1.977 1.020 -2.0986 3.1992 -0.6933 31890TIP3 OH252243 10.667 8.905 10.675 -0.7795 0.0822 0.0111 31890TIP3 H152244 10.675 8.897 10.770 -0.6449 0.5801 0.0449 31890TIP3 H252245 10.750 8.945 10.647 -0.5396 -0.6613 -0.3970 31891TIP3 OH252246 8.867 3.045 3.378 -0.3252 0.3434 -0.1032 31891TIP3 H152247 8.848 2.958 3.413 0.7568 -0.0244 -0.4062 31891TIP3 H252248 8.803 3.057 3.308 0.1632 -0.6288 -0.7288 31892TIP3 OH252249 5.753 2.998 1.141 -0.1828 -0.6344 0.5257 31892TIP3 H152250 5.793 3.007 1.055 -1.1328 -1.3984 -0.0199 31892TIP3 H252251 5.671 3.047 1.135 1.1284 1.9628 2.0191 31893TIP3 OH252252 3.544 7.678 1.925 -0.2404 0.7996 0.8941 31893TIP3 H152253 3.476 7.616 1.898 0.6177 0.4051 -0.4367 31893TIP3 H252254 3.593 7.631 1.992 0.6375 -0.1735 -0.3618 31894TIP3 OH252255 3.932 9.797 4.324 0.2875 -0.1509 0.2888 31894TIP3 H152256 3.861 9.838 4.372 -0.5673 0.8372 -1.7040 31894TIP3 H252257 3.895 9.714 4.292 -0.0348 0.4040 -0.8235 31895TIP3 OH252258 6.973 5.842 13.478 0.2932 0.3992 0.2809 31895TIP3 H152259 6.935 5.773 13.424 1.1989 -0.0792 0.2251 31895TIP3 H252260 6.917 5.918 13.464 -1.6792 -0.7142 1.5364 31896TIP3 OH252261 1.174 9.779 0.911 0.6479 0.2996 -0.0401 31896TIP3 H152262 1.211 9.748 0.994 2.9879 0.5018 -0.9188 31896TIP3 H252263 1.112 9.711 0.886 -0.2591 0.3167 1.9236 31897TIP3 OH252264 1.344 5.729 2.417 0.4094 -0.9300 -0.6780 31897TIP3 H152265 1.352 5.736 2.512 1.0647 1.1613 -0.8260 31897TIP3 H252266 1.320 5.638 2.401 -0.4661 -1.1400 1.5212 31898TIP3 OH252267 3.685 5.729 4.941 0.2003 -0.3083 0.3913 31898TIP3 H152268 3.705 5.674 4.866 3.7929 -0.1498 1.0401 31898TIP3 H252269 3.679 5.668 5.015 1.8394 -0.1363 0.7205 31899TIP3 OH252270 4.039 4.772 2.144 -0.0285 -0.4388 -0.2814 31899TIP3 H152271 4.005 4.724 2.220 -0.8055 -0.0532 -0.3735 31899TIP3 H252272 3.969 4.767 2.079 -0.3312 1.1895 -0.1341 31900TIP3 OH252273 5.063 6.030 2.278 0.2149 0.1532 -0.4373 31900TIP3 H152274 5.049 5.966 2.348 -1.7628 0.2091 -0.7222 31900TIP3 H252275 5.023 6.110 2.311 0.8058 0.6700 -0.9494 31901TIP3 OH252276 9.660 6.973 10.990 0.5360 0.1422 -0.7945 31901TIP3 H152277 9.742 6.961 11.038 0.7523 -1.5288 -1.5335 31901TIP3 H252278 9.685 6.970 10.898 -0.4593 -1.5137 -1.0475 31902TIP3 OH252279 1.660 7.389 11.135 0.9143 -0.1142 0.4818 31902TIP3 H152280 1.660 7.478 11.169 -1.1162 0.5036 -0.9688 31902TIP3 H252281 1.743 7.351 11.166 -0.0843 0.7941 4.8218 31903TIP3 OH252282 9.303 4.774 4.242 0.5877 -0.4842 -0.0004 31903TIP3 H152283 9.339 4.745 4.158 1.0328 -1.5637 0.5326 31903TIP3 H252284 9.251 4.700 4.273 1.7272 -0.7690 1.3988 31904TIP3 OH252285 11.385 2.525 1.608 -0.2791 0.7443 0.5843 31904TIP3 H152286 11.424 2.612 1.599 0.7669 0.2787 0.4842 31904TIP3 H252287 11.451 2.474 1.655 -0.6963 -0.1164 0.2539 31905TIP3 OH252288 7.485 9.893 3.632 -0.6369 -0.6007 -0.2910 31905TIP3 H152289 7.547 9.957 3.668 0.2748 -1.4062 -0.3845 31905TIP3 H252290 7.540 9.832 3.582 -1.5728 -1.0475 -0.7913 31906TIP3 OH252291 6.736 4.387 3.685 0.0922 -0.1353 -0.0034 31906TIP3 H152292 6.816 4.420 3.727 -1.3429 1.5825 1.5294 31906TIP3 H252293 6.767 4.345 3.604 2.6862 -1.0216 1.3423 31907TIP3 OH252294 5.701 9.208 4.642 -0.1774 -0.3946 -0.9978 31907TIP3 H152295 5.651 9.147 4.588 -1.2586 1.0469 -1.6909 31907TIP3 H252296 5.710 9.286 4.588 3.3108 -0.6939 -1.1165 31908TIP3 OH252297 4.274 7.564 1.881 -0.3657 0.5148 0.3388 31908TIP3 H152298 4.266 7.655 1.909 -2.7110 0.4557 0.0300 31908TIP3 H252299 4.207 7.553 1.814 -1.1219 -1.7914 1.3606 31909TIP3 OH252300 6.270 1.142 9.554 -0.5300 0.1047 0.1409 31909TIP3 H152301 6.224 1.090 9.620 0.3542 -0.3224 0.4354 31909TIP3 H252302 6.306 1.078 9.493 0.3819 0.3590 0.3857 31910TIP3 OH252303 3.572 5.168 3.206 -0.2629 0.1641 -0.2386 31910TIP3 H152304 3.599 5.195 3.118 -0.9430 0.0208 -0.4971 31910TIP3 H252305 3.537 5.080 3.194 2.2285 -1.0538 0.6428 31911TIP3 OH252306 7.129 4.944 12.905 0.3480 -0.0399 0.0186 31911TIP3 H152307 7.112 4.985 12.820 0.5442 1.0916 0.5162 31911TIP3 H252308 7.222 4.919 12.901 0.5605 0.7050 0.1822 31912TIP3 OH252309 5.434 3.565 2.246 -0.0011 0.1125 -0.1226 31912TIP3 H152310 5.495 3.510 2.294 -0.3084 1.3618 1.8035 31912TIP3 H252311 5.488 3.615 2.185 0.5923 -0.4493 -0.0571 31913TIP3 OH252312 4.614 9.923 1.097 0.8939 0.2062 0.0033 31913TIP3 H152313 4.641 9.991 1.035 0.1361 0.1904 -0.3538 31913TIP3 H252314 4.586 9.850 1.041 -1.0254 0.6601 0.3128 31914TIP3 OH252315 5.631 5.517 2.435 0.0043 -0.2926 0.1194 31914TIP3 H152316 5.599 5.546 2.350 -2.0921 2.1080 1.5843 31914TIP3 H252317 5.583 5.436 2.452 -1.9552 0.8299 0.2586 31915TIP3 OH252318 6.326 10.399 4.901 -0.8413 -0.5239 0.5543 31915TIP3 H152319 6.336 10.307 4.879 -3.2314 -0.9849 1.1296 31915TIP3 H252320 6.326 10.401 4.997 -0.8478 0.0795 0.5485 31916TIP3 OH252321 2.113 1.307 9.899 0.1026 -0.5733 -0.2541 31916TIP3 H152322 2.187 1.249 9.915 -0.8822 -1.5881 0.8735 31916TIP3 H252323 2.115 1.370 9.971 0.6333 0.2321 -0.9642 31917TIP3 OH252324 1.346 8.634 13.007 0.0263 -0.0551 -0.6889 31917TIP3 H152325 1.412 8.596 13.066 -0.1718 -0.6751 -0.8645 31917TIP3 H252326 1.369 8.600 12.921 -0.4082 -0.1093 -0.7816 31918TIP3 OH252327 6.388 0.722 2.990 0.5412 0.3577 -0.1837 31918TIP3 H152328 6.448 0.796 2.984 0.5579 0.4448 0.8491 31918TIP3 H252329 6.327 0.746 3.060 0.0930 -0.2874 -0.3379 31919TIP3 OH252330 3.807 3.185 11.908 0.5760 0.7530 0.0426 31919TIP3 H152331 3.756 3.238 11.846 0.1995 -1.1800 -1.3675 31919TIP3 H252332 3.758 3.191 11.991 -0.6324 0.8650 -0.6620 31920TIP3 OH252333 7.389 0.514 3.322 0.1537 0.0433 0.1674 31920TIP3 H152334 7.473 0.557 3.339 0.6766 -1.1493 0.7739 31920TIP3 H252335 7.348 0.506 3.408 -0.5194 0.4639 -0.1040 31921TIP3 OH252336 0.950 5.503 12.264 -0.5665 -0.0186 -0.0931 31921TIP3 H152337 0.991 5.469 12.343 -0.7414 -1.2188 -0.5047 31921TIP3 H252338 0.978 5.595 12.261 1.6761 -0.6270 -0.0677 31922TIP3 OH252339 1.970 8.268 9.331 -0.4775 0.1697 1.0240 31922TIP3 H152340 1.995 8.357 9.356 -0.1321 -0.2725 2.3346 31922TIP3 H252341 2.020 8.251 9.252 -1.6014 1.6230 -0.0561 31923TIP3 OH252342 10.693 11.190 11.371 0.1486 -0.2592 0.3620 31923TIP3 H152343 10.691 11.280 11.403 2.0301 0.2153 -0.7203 31923TIP3 H252344 10.601 11.166 11.362 -0.3927 1.5976 0.5360 31924TIP3 OH252345 6.429 3.211 10.590 0.2491 0.4682 0.6233 31924TIP3 H152346 6.436 3.123 10.552 0.5644 0.3504 0.9503 31924TIP3 H252347 6.381 3.198 10.672 -0.9369 0.8023 0.0043 31925TIP3 OH252348 2.733 2.723 0.686 0.2753 -0.2259 0.0283 31925TIP3 H152349 2.808 2.756 0.637 0.4661 -1.1099 -0.2873 31925TIP3 H252350 2.751 2.630 0.698 -1.0147 -0.5643 -0.4984 31926TIP3 OH252351 3.566 8.778 0.976 -0.3271 -0.3366 0.2980 31926TIP3 H152352 3.549 8.698 1.026 -1.2321 -0.1452 0.3176 31926TIP3 H252353 3.491 8.785 0.916 -1.7607 1.9602 2.1878 31927TIP3 OH252354 7.081 7.564 10.874 -0.0183 0.4404 0.6391 31927TIP3 H152355 7.001 7.614 10.891 -1.1306 -1.3764 1.0870 31927TIP3 H252356 7.052 7.473 10.875 1.6096 -0.1805 -1.8267 31928TIP3 OH252357 5.660 0.810 3.672 0.3063 0.0562 -0.4345 31928TIP3 H152358 5.586 0.774 3.623 -0.6104 0.6767 0.4598 31928TIP3 H252359 5.651 0.772 3.759 -0.2217 1.7562 0.3009 31929TIP3 OH252360 6.159 11.144 1.064 0.2556 0.4595 0.2549 31929TIP3 H152361 6.177 11.137 1.158 1.8359 -0.0717 -0.0415 31929TIP3 H252362 6.078 11.096 1.051 0.3958 -0.0812 1.2592 31930TIP3 OH252363 10.738 3.603 2.215 -0.4169 -0.4595 0.4077 31930TIP3 H152364 10.755 3.549 2.137 -0.1519 -0.5402 0.5212 31930TIP3 H252365 10.824 3.636 2.240 -0.5157 -0.3606 0.6135 31931TIP3 OH252366 1.866 7.130 2.219 0.4542 0.2986 -0.1096 31931TIP3 H152367 1.808 7.175 2.157 -0.4760 -0.7243 -0.0183 31931TIP3 H252368 1.843 7.168 2.304 -0.0132 -0.0194 -0.0890 31932TIP3 OH252369 5.041 9.935 2.853 -0.2556 0.5680 -0.2114 31932TIP3 H152370 5.048 10.031 2.851 2.1656 0.4672 0.2751 31932TIP3 H252371 5.005 9.913 2.767 -0.2033 1.8726 -0.6012 31933TIP3 OH252372 1.670 1.196 2.480 -0.7001 -0.3957 -0.0840 31933TIP3 H152373 1.648 1.105 2.499 -1.2203 -0.5711 -1.4602 31933TIP3 H252374 1.592 1.232 2.438 -0.1299 0.3911 -0.5009 31934TIP3 OH252375 9.762 5.511 8.685 -0.2650 -0.3468 1.2238 31934TIP3 H152376 9.714 5.516 8.602 0.0725 0.1313 1.0538 31934TIP3 H252377 9.758 5.600 8.720 2.3179 0.2605 0.1683 31935TIP3 OH252378 0.042 9.727 2.651 -0.5702 -0.2542 0.0570 31935TIP3 H152379 0.094 9.652 2.621 -1.5642 -0.5296 -1.0582 31935TIP3 H252380 -0.045 9.691 2.665 -1.0528 0.6894 -0.4585 31936TIP3 OH252381 4.551 4.409 0.998 0.2945 0.3209 -0.0144 31936TIP3 H152382 4.515 4.429 1.085 -0.9668 -0.1251 -0.4052 31936TIP3 H252383 4.555 4.313 0.996 1.1403 0.3562 -0.1356 31937TIP3 OH252384 0.950 7.130 3.010 0.2525 0.4501 0.0897 31937TIP3 H152385 0.952 7.190 3.085 -0.8894 1.3152 -0.5459 31937TIP3 H252386 0.941 7.043 3.048 0.1382 0.8446 0.9731 31938TIP3 OH252387 8.221 10.900 4.425 -0.3112 -0.0805 0.1783 31938TIP3 H152388 8.149 10.840 4.407 -0.1574 0.1688 -1.3826 31938TIP3 H252389 8.252 10.874 4.512 0.3489 -2.8924 -0.8010 31939TIP3 OH252390 6.275 9.366 1.890 -0.5146 0.1027 0.3091 31939TIP3 H152391 6.296 9.298 1.954 0.6337 -0.2122 -0.3640 31939TIP3 H252392 6.197 9.333 1.845 -0.8681 -0.0343 0.9997 31940TIP3 OH252393 7.893 10.418 3.332 0.0937 0.1593 0.8965 31940TIP3 H152394 7.880 10.488 3.396 -0.5788 -0.3709 1.3508 31940TIP3 H252395 7.903 10.339 3.384 0.0672 -0.2028 0.3619 31941TIP3 OH252396 9.058 6.764 10.624 0.2844 -0.2638 0.6534 31941TIP3 H152397 9.125 6.734 10.563 -0.5528 0.7080 -0.7986 31941TIP3 H252398 8.986 6.702 10.613 0.3672 -0.4433 1.1123 31942TIP3 OH252399 9.408 7.700 3.844 -0.3401 0.3742 -0.6113 31942TIP3 H152400 9.313 7.695 3.830 -0.7435 -1.5353 2.1351 31942TIP3 H252401 9.443 7.620 3.805 -0.2237 -0.1118 0.4415 31943TIP3 OH252402 3.004 7.637 11.879 -0.1589 -0.5144 0.1178 31943TIP3 H152403 2.984 7.716 11.828 1.4468 -0.4978 -0.5462 31943TIP3 H252404 2.993 7.663 11.970 -2.2900 -0.3118 -0.1496 31944TIP3 OH252405 10.971 3.928 4.583 -0.2891 0.6042 -0.1428 31944TIP3 H152406 10.888 3.882 4.598 -0.3152 0.7794 0.2578 31944TIP3 H252407 11.034 3.881 4.637 -0.2150 0.7383 -0.1118 31945TIP3 OH252408 9.362 2.926 0.363 -0.4936 -0.1679 0.1591 31945TIP3 H152409 9.373 2.838 0.328 0.9493 0.1193 -0.1571 31945TIP3 H252410 9.277 2.923 0.407 0.1751 -2.1708 1.4695 31946TIP3 OH252411 8.138 10.040 10.694 0.1609 -0.3307 0.3962 31946TIP3 H152412 8.229 10.067 10.709 -0.1785 1.0613 0.0777 31946TIP3 H252413 8.100 10.034 10.781 -0.0855 1.5206 0.4576 31947TIP3 OH252414 9.138 9.605 3.308 0.2189 0.2434 -0.1417 31947TIP3 H152415 9.196 9.636 3.239 -1.3221 2.8731 -0.3810 31947TIP3 H252416 9.072 9.552 3.263 -0.0366 0.8712 -0.5113 31948TIP3 OH252417 8.578 4.641 1.992 -0.7570 0.4203 0.0906 31948TIP3 H152418 8.638 4.715 2.001 -1.1509 0.5603 1.8593 31948TIP3 H252419 8.499 4.669 2.038 -0.6015 -1.4125 1.5992 31949TIP3 OH252420 3.263 5.196 2.578 0.0393 -0.1445 -0.3030 31949TIP3 H152421 3.318 5.183 2.500 1.1057 -2.5373 0.7319 31949TIP3 H252422 3.202 5.265 2.554 0.9705 -0.1356 -2.9132 31950TIP3 OH252423 4.895 10.640 13.186 0.3287 0.0596 -0.0084 31950TIP3 H152424 4.875 10.730 13.210 0.6403 0.3248 -0.7354 31950TIP3 H252425 4.825 10.589 13.225 0.2713 0.5905 0.5967 31951TIP3 OH252426 1.289 4.919 1.793 -0.2629 -0.3372 0.1124 31951TIP3 H152427 1.383 4.921 1.779 -0.4951 -1.8814 -2.3305 31951TIP3 H252428 1.259 5.007 1.772 0.5393 -0.0376 0.2011 31952TIP3 OH252429 10.898 4.149 4.413 -0.2636 -0.1621 0.0057 31952TIP3 H152430 10.908 4.068 4.464 0.9872 0.7296 1.2569 31952TIP3 H252431 10.812 4.182 4.439 0.7349 0.7769 2.4277 31953TIP3 OH252432 4.394 7.971 10.071 0.0572 -0.0826 0.2095 31953TIP3 H152433 4.468 7.916 10.048 0.4606 0.8060 -0.7423 31953TIP3 H252434 4.408 7.994 10.163 2.5316 2.3128 -0.6278 31954TIP3 OH252435 4.640 5.897 2.802 -0.0204 -0.3050 -0.1112 31954TIP3 H152436 4.652 5.917 2.894 0.2645 0.5350 -0.3232 31954TIP3 H252437 4.612 5.805 2.800 -0.9129 -0.0630 0.8662 31955TIP3 OH252438 7.559 8.991 1.453 -0.4462 -0.2457 0.3797 31955TIP3 H152439 7.562 9.082 1.424 2.1947 -0.0659 0.9196 31955TIP3 H252440 7.578 8.995 1.547 -0.9833 -1.3051 0.5469 31956TIP3 OH252441 4.617 8.941 13.310 -0.0487 0.2339 0.2950 31956TIP3 H152442 4.617 8.926 13.404 0.6610 0.0326 0.2703 31956TIP3 H252443 4.687 8.885 13.277 1.6510 2.4051 -0.0009 31957TIP3 OH252444 6.762 2.008 2.187 -0.0339 0.9293 -0.2169 31957TIP3 H152445 6.717 2.066 2.248 -0.6172 0.1871 0.0748 31957TIP3 H252446 6.701 1.999 2.113 -0.3417 0.0065 0.1314 31958TIP3 OH252447 7.053 8.191 0.892 0.1197 -0.0523 -0.2455 31958TIP3 H152448 7.073 8.155 0.806 -2.1718 -3.2906 0.4050 31958TIP3 H252449 7.123 8.159 0.949 0.3813 0.1239 -0.4662 31959TIP3 OH252450 10.926 3.507 13.424 -0.4927 0.2045 0.2050 31959TIP3 H152451 11.011 3.462 13.425 -0.6321 -0.0566 0.5777 31959TIP3 H252452 10.910 3.525 13.332 -1.0221 -1.6329 -0.0939 31960TIP3 OH252453 8.113 7.114 3.856 0.1837 -0.4087 -0.5013 31960TIP3 H152454 8.054 7.115 3.781 0.0749 -0.8609 -0.4266 31960TIP3 H252455 8.129 7.021 3.872 0.4225 -0.3052 -0.1363 31961TIP3 OH252456 3.844 3.669 4.089 -0.9156 -0.4832 -0.6315 31961TIP3 H152457 3.916 3.654 4.027 -0.7443 0.2822 -0.6294 31961TIP3 H252458 3.786 3.730 4.045 0.0659 1.4227 0.5827 31962TIP3 OH252459 1.617 7.254 10.423 0.4238 0.3189 -0.2215 31962TIP3 H152460 1.609 7.227 10.331 0.9160 0.0945 -0.2020 31962TIP3 H252461 1.532 7.233 10.461 -0.3311 1.8286 -0.9792 31963TIP3 OH252462 10.352 8.043 13.160 0.1168 -0.5862 -0.5266 31963TIP3 H152463 10.419 8.052 13.228 0.1698 0.1700 -0.6703 31963TIP3 H252464 10.366 8.118 13.102 -2.8603 1.5324 1.2125 31964TIP3 OH252465 9.908 6.850 4.314 0.6117 0.5402 0.6648 31964TIP3 H152466 9.918 6.887 4.226 0.9046 -0.0719 0.4368 31964TIP3 H252467 9.851 6.912 4.359 0.5322 0.9086 0.0716 31965TIP3 OH252468 2.590 5.943 11.638 0.0410 0.0826 0.2670 31965TIP3 H152469 2.529 5.997 11.588 0.9556 0.5059 -0.4374 31965TIP3 H252470 2.670 5.942 11.584 0.6763 -0.3855 1.1956 31966TIP3 OH252471 6.207 8.263 0.502 -0.5566 0.9938 -0.1878 31966TIP3 H152472 6.265 8.296 0.571 -0.1742 0.2783 -0.1521 31966TIP3 H252473 6.204 8.334 0.437 0.8993 0.8079 -0.5005 31967TIP3 OH252474 5.684 11.295 0.253 0.5271 0.7169 -0.1331 31967TIP3 H152475 5.660 11.334 0.169 0.6847 1.1224 0.0070 31967TIP3 H252476 5.779 11.289 0.251 0.5248 0.6315 -0.0256 31968TIP3 OH252477 10.887 0.179 0.457 0.0133 -0.3156 -0.3523 31968TIP3 H152478 10.966 0.137 0.422 -0.5166 -0.4896 -1.4099 31968TIP3 H252479 10.821 0.109 0.455 0.0052 -0.3938 1.2582 31969TIP3 OH252480 6.995 1.862 8.980 -0.0247 -0.1599 -0.8280 31969TIP3 H152481 6.975 1.940 8.928 0.0425 -1.2354 -2.5540 31969TIP3 H252482 7.061 1.815 8.929 0.8363 -0.7754 0.7609 31970TIP3 OH252483 5.132 0.931 8.668 -0.4630 0.1255 -0.0313 31970TIP3 H152484 5.127 0.978 8.585 -0.5746 0.0355 -0.0759 31970TIP3 H252485 5.222 0.942 8.696 0.1021 -1.4809 -1.1199 31971TIP3 OH252486 1.747 11.281 3.951 0.0341 -0.1109 -0.6127 31971TIP3 H152487 1.731 11.331 4.032 1.1295 0.3228 -0.6370 31971TIP3 H252488 1.757 11.190 3.981 -1.5302 -0.2669 -0.5130 31972TIP3 OH252489 2.337 8.320 4.935 -0.0239 -0.4042 0.4428 31972TIP3 H152490 2.354 8.381 5.007 1.6287 -0.0542 -0.1896 31972TIP3 H252491 2.242 8.309 4.935 -0.5284 2.9111 0.0027 31973TIP3 OH252492 8.458 10.522 3.215 0.1902 0.2774 -0.0830 31973TIP3 H152493 8.401 10.560 3.148 -1.4716 -0.7486 0.6876 31973TIP3 H252494 8.459 10.587 3.285 -0.4570 0.0884 0.1085 31974TIP3 OH252495 6.084 2.788 2.792 0.3992 -0.0023 0.7160 31974TIP3 H152496 6.085 2.770 2.698 2.4595 -0.8163 0.8542 31974TIP3 H252497 6.152 2.731 2.829 -0.9339 -0.3572 2.8474 31975TIP3 OH252498 1.379 4.885 2.549 -0.6193 0.2181 0.7470 31975TIP3 H152499 1.305 4.826 2.563 -0.9637 0.6594 0.7791 31975TIP3 H252500 1.423 4.851 2.471 0.2097 -1.1332 1.7366 31976TIP3 OH252501 10.088 6.725 0.629 -0.1552 -0.1250 -0.0872 31976TIP3 H152502 10.180 6.747 0.613 -0.4609 -0.2337 -2.2917 31976TIP3 H252503 10.090 6.634 0.658 0.3926 -0.3868 -0.9019 31977TIP3 OH252504 0.210 4.138 10.850 -0.2328 0.2347 -0.8448 31977TIP3 H152505 0.155 4.060 10.857 -0.8434 0.7484 0.5109 31977TIP3 H252506 0.255 4.128 10.766 -0.7413 -1.2733 -0.9745 31978TIP3 OH252507 2.675 9.227 11.238 0.2724 0.1287 -0.2831 31978TIP3 H152508 2.645 9.285 11.168 0.2058 1.0437 0.4715 31978TIP3 H252509 2.680 9.284 11.315 -0.1530 -0.9646 0.5743 31979TIP3 OH252510 9.198 4.774 1.246 0.5337 0.3888 -0.7262 31979TIP3 H152511 9.194 4.863 1.209 -0.2939 0.0057 -1.5960 31979TIP3 H252512 9.110 4.757 1.277 0.9366 0.2336 0.3497 31980TIP3 OH252513 11.460 9.230 3.600 -0.8113 -0.1650 0.1796 31980TIP3 H152514 11.400 9.160 3.625 -0.6677 -0.2672 0.2365 31980TIP3 H252515 11.534 9.186 3.558 -0.8398 -0.0279 -0.0143 31981TIP3 OH252516 9.788 5.207 13.013 -0.1974 -0.0547 0.9714 31981TIP3 H152517 9.703 5.205 12.969 1.1197 1.3535 -1.9539 31981TIP3 H252518 9.767 5.227 13.104 -3.0929 -2.4316 0.9893 31982TIP3 OH252519 1.966 2.088 1.238 0.1472 0.3795 -0.1568 31982TIP3 H152520 1.913 2.039 1.176 0.2379 -0.1246 0.1629 31982TIP3 H252521 1.901 2.136 1.291 0.0165 -0.0164 0.0495 31983TIP3 OH252522 11.178 6.627 12.541 -0.0572 -0.1113 0.3246 31983TIP3 H152523 11.257 6.629 12.486 -0.5383 0.6083 -0.3588 31983TIP3 H252524 11.185 6.705 12.596 -0.7736 0.5134 -0.4449 31984TIP3 OH252525 2.492 7.172 13.595 0.2184 -0.5784 0.1470 31984TIP3 H152526 2.485 7.179 13.500 -1.0487 0.8480 0.2972 31984TIP3 H252527 2.411 7.128 13.622 1.5976 -3.1156 0.4385 31985TIP3 OH252528 4.177 3.045 4.217 0.0013 0.5890 -0.1909 31985TIP3 H152529 4.204 3.011 4.302 1.6600 -0.3976 -1.0514 31985TIP3 H252530 4.218 2.986 4.153 -1.9287 0.7492 -1.6881 31986TIP3 OH252531 0.021 10.356 0.772 0.3919 -0.2464 0.0353 31986TIP3 H152532 0.085 10.314 0.715 1.2503 1.1223 -0.0697 31986TIP3 H252533 -0.048 10.385 0.712 0.6546 0.0287 -0.1395 31987TIP3 OH252534 1.223 7.447 4.437 0.2776 -0.4955 -0.0600 31987TIP3 H152535 1.183 7.515 4.491 -1.1794 0.4608 -2.1795 31987TIP3 H252536 1.272 7.495 4.370 0.0829 -1.5439 -0.9909 31988TIP3 OH252537 4.910 10.784 12.006 0.2584 0.0574 -0.3148 31988TIP3 H152538 4.898 10.821 11.919 2.2739 2.6414 0.3691 31988TIP3 H252539 4.959 10.703 11.992 -0.3984 -0.1402 -1.6032 31989TIP3 OH252540 2.593 0.027 1.623 0.0616 0.1437 -0.2881 31989TIP3 H152541 2.522 0.070 1.671 0.5182 -0.7693 1.3098 31989TIP3 H252542 2.563 -0.063 1.613 1.3605 -0.5105 1.2946 31990TIP3 OH252543 5.901 4.200 12.705 -0.0867 0.2827 0.6073 31990TIP3 H152544 5.943 4.119 12.675 -0.4223 0.0440 0.7832 31990TIP3 H252545 5.828 4.213 12.645 1.1251 1.5377 -0.6843 31991TIP3 OH252546 4.238 7.347 0.211 -0.0569 0.2816 0.4122 31991TIP3 H152547 4.315 7.399 0.186 -0.3911 0.3791 -0.4503 31991TIP3 H252548 4.269 7.257 0.209 -0.3936 0.1449 -1.7997 31992TIP3 OH252549 4.059 7.560 3.739 -0.4255 0.0631 0.0978 31992TIP3 H152550 3.983 7.617 3.726 -1.6326 -1.3657 0.6064 31992TIP3 H252551 4.134 7.613 3.711 -1.4654 1.9563 0.7334 31993TIP3 OH252552 6.467 3.644 1.435 0.3046 0.1038 0.5071 31993TIP3 H152553 6.454 3.553 1.460 -0.8938 0.2718 0.5360 31993TIP3 H252554 6.423 3.695 1.503 1.1996 0.7233 0.6383 31994TIP3 OH252555 8.401 4.677 3.820 0.1322 0.1828 0.1845 31994TIP3 H152556 8.417 4.676 3.915 -0.8787 -0.8733 0.3712 31994TIP3 H252557 8.461 4.743 3.786 -0.8362 1.9808 1.8065 31995TIP3 OH252558 9.576 6.792 11.185 0.0396 -0.7991 -0.1142 31995TIP3 H152559 9.574 6.852 11.110 -0.3330 -1.1246 -0.3708 31995TIP3 H252560 9.484 6.773 11.203 0.1498 -1.2555 -0.0028 31996TIP3 OH252561 6.276 4.767 1.967 -0.8908 0.3487 -0.2420 31996TIP3 H152562 6.229 4.687 1.992 1.4397 -1.2322 -0.5764 31996TIP3 H252563 6.230 4.798 1.889 -1.3896 -1.1106 -0.5703 31997TIP3 OH252564 1.359 10.512 9.857 -0.4155 0.4237 -0.4606 31997TIP3 H152565 1.415 10.587 9.837 -1.1646 0.7746 -1.2733 31997TIP3 H252566 1.283 10.550 9.901 0.5447 -0.1838 1.9022 31998TIP3 OH252567 2.268 5.444 3.690 0.0191 -0.1571 1.0973 31998TIP3 H152568 2.213 5.485 3.624 0.1789 -0.4949 0.7517 31998TIP3 H252569 2.228 5.358 3.706 -0.7393 0.3970 2.3526 31999TIP3 OH252570 6.624 10.824 2.232 -0.1197 -0.1463 0.1641 31999TIP3 H152571 6.550 10.881 2.250 0.7359 0.8354 0.6394 31999TIP3 H252572 6.601 10.781 2.149 -0.4938 1.3709 -0.5518 32000TIP3 OH252573 10.260 5.890 5.028 -0.5153 -0.3800 0.6208 32000TIP3 H152574 10.285 5.842 5.107 -3.5418 -0.3035 1.7840 32000TIP3 H252575 10.193 5.835 4.986 0.2996 0.0636 -1.3804 32001TIP3 OH252576 8.912 3.215 0.864 -0.2789 0.3365 -0.7483 32001TIP3 H152577 8.906 3.151 0.935 1.3302 -0.3951 -1.2193 32001TIP3 H252578 8.829 3.262 0.866 -0.1021 0.6704 1.9259 32002TIP3 OH252579 8.758 5.995 13.577 -0.5782 -0.6566 0.0128 32002TIP3 H152580 8.795 5.912 13.607 1.1020 -0.4000 -1.1372 32002TIP3 H252581 8.745 5.982 13.483 -4.0125 -0.8707 0.4099 32003TIP3 OH252582 11.506 10.071 4.629 -0.4701 0.2350 -0.1854 32003TIP3 H152583 11.463 10.058 4.713 -0.4511 1.6225 0.0591 32003TIP3 H252584 11.509 10.166 4.618 0.3844 0.0974 -1.3104 32004TIP3 OH252585 2.060 8.794 4.378 -0.3057 -0.5751 -0.0641 32004TIP3 H152586 2.000 8.771 4.450 -1.2114 -0.8423 -0.8806 32004TIP3 H252587 2.002 8.814 4.304 0.6252 -1.1151 -0.9647 32005TIP3 OH252588 6.999 11.538 11.985 -0.0950 -0.0169 -0.0418 32005TIP3 H152589 7.032 11.584 11.908 0.4483 -0.6174 -0.1757 32005TIP3 H252590 6.909 11.516 11.963 0.2985 -0.8959 -0.8436 32006TIP3 OH252591 5.927 10.895 0.399 0.3349 -0.0012 0.0493 32006TIP3 H152592 5.922 10.951 0.321 2.2259 0.6241 0.3331 32006TIP3 H252593 5.950 10.955 0.470 3.3475 -1.1692 0.2062 32007TIP3 OH252594 0.119 7.639 5.194 0.3537 0.4175 0.8440 32007TIP3 H152595 0.200 7.593 5.176 1.1932 2.3257 -0.5950 32007TIP3 H252596 0.146 7.721 5.237 -0.5052 2.1485 -1.6623 32008TIP3 OH252597 11.279 1.034 1.452 -0.0063 -0.2063 0.1202 32008TIP3 H152598 11.197 1.047 1.404 0.6789 1.1294 -0.7414 32008TIP3 H252599 11.296 0.940 1.445 -1.2616 -0.4435 -0.0155 32009TIP3 OH252600 8.337 10.383 2.786 0.1993 -0.5573 -0.1851 32009TIP3 H152601 8.301 10.299 2.814 -0.6803 0.0348 0.5508 32009TIP3 H252602 8.283 10.408 2.711 -1.6380 0.7236 1.4182 32010TIP3 OH252603 0.965 6.408 11.946 -0.5496 0.0136 -0.1681 32010TIP3 H152604 1.034 6.408 12.012 1.0023 0.4586 -1.6997 32010TIP3 H252605 0.947 6.501 11.931 -2.5793 -0.0879 1.2269 32011TIP3 OH252606 6.126 1.766 12.486 -0.4415 -0.6117 0.7758 32011TIP3 H152607 6.067 1.725 12.424 -0.0445 -0.7198 0.4622 32011TIP3 H252608 6.155 1.694 12.543 1.0603 -1.0132 -0.4118 32012TIP3 OH252609 0.734 6.178 13.190 0.0096 0.2233 0.0543 32012TIP3 H152610 0.731 6.238 13.116 -1.3223 -0.3473 -0.3881 32012TIP3 H252611 0.808 6.120 13.172 0.1613 0.5636 -0.4424 32013TIP3 OH252612 0.625 6.676 10.144 -0.1609 0.4685 0.5760 32013TIP3 H152613 0.600 6.586 10.163 -1.4747 0.4868 -0.8916 32013TIP3 H252614 0.693 6.669 10.078 -1.2554 0.5451 -0.5960 32014TIP3 OH252615 0.101 9.688 12.151 -0.9513 0.1791 -0.0502 32014TIP3 H152616 0.195 9.702 12.154 -0.7829 -0.8669 -0.0113 32014TIP3 H252617 0.065 9.749 12.215 -0.1360 -0.5818 1.1732 32015TIP3 OH252618 11.605 10.230 1.693 -0.0276 -0.4219 -0.0948 32015TIP3 H152619 11.511 10.212 1.700 0.0137 -0.2564 0.9633 32015TIP3 H252620 11.646 10.144 1.704 -0.0647 -0.6093 -1.2601 32016TIP3 OH252621 9.510 2.474 11.955 0.4246 0.1974 0.5551 32016TIP3 H152622 9.541 2.535 11.889 0.8580 -1.3145 -0.7017 32016TIP3 H252623 9.590 2.437 11.992 0.1845 -1.3161 -0.3755 32017TIP3 OH252624 11.625 3.567 1.929 0.1015 0.0708 -0.2473 32017TIP3 H152625 11.657 3.539 2.014 0.0399 0.5762 -0.0581 32017TIP3 H252626 11.537 3.530 1.923 1.1316 -2.4450 -1.3105 32018TIP3 OH252627 1.347 2.009 2.014 -0.4562 -0.5111 0.1998 32018TIP3 H152628 1.309 2.091 2.045 -0.8532 -0.5329 -0.2292 32018TIP3 H252629 1.278 1.944 2.026 -0.0204 -0.8679 0.8859 32019TIP3 OH252630 10.925 2.517 1.180 0.0505 -0.3303 -0.0666 32019TIP3 H152631 10.976 2.595 1.203 -1.2589 0.6054 -0.2672 32019TIP3 H252632 10.874 2.543 1.103 -2.0216 -0.6393 1.1297 32020TIP3 OH252633 0.840 6.351 11.689 -0.0097 0.0519 -0.2018 32020TIP3 H152634 0.840 6.445 11.669 -0.8267 0.1225 0.0713 32020TIP3 H252635 0.900 6.342 11.763 -0.8933 0.5702 0.6111 32021TIP3 OH252636 7.078 7.842 10.354 0.2760 0.5185 -0.1019 32021TIP3 H152637 7.064 7.915 10.294 -1.2187 -0.1860 -0.6671 32021TIP3 H252638 6.993 7.799 10.360 0.7719 -0.3441 1.3375 32022TIP3 OH252639 7.396 0.335 1.385 -0.1151 0.2076 -0.1096 32022TIP3 H152640 7.425 0.376 1.466 1.2817 -0.8040 -0.0515 32022TIP3 H252641 7.304 0.358 1.378 -0.4349 -0.1725 2.0791 32023TIP3 OH252642 0.502 10.965 3.058 -1.0852 -0.4608 -0.3076 32023TIP3 H152643 0.478 11.047 3.014 -1.4161 -0.2711 0.2186 32023TIP3 H252644 0.595 10.954 3.040 -0.2857 1.5646 2.0265 32024TIP3 OH252645 8.225 2.187 12.262 -0.0034 0.0827 -0.1117 32024TIP3 H152646 8.234 2.225 12.175 1.1390 -1.1771 -0.5722 32024TIP3 H252647 8.309 2.205 12.305 0.6002 -1.8941 -0.3715 32025TIP3 OH252648 9.716 8.618 0.281 0.1895 -0.7673 -0.1320 32025TIP3 H152649 9.785 8.558 0.311 0.1356 -1.2018 -0.8525 32025TIP3 H252650 9.700 8.676 0.355 1.8024 -0.2325 -0.1525 32026TIP3 OH252651 0.223 2.527 2.483 1.0845 0.0272 -0.2184 32026TIP3 H152652 0.317 2.540 2.481 1.3407 -0.8691 2.1749 32026TIP3 H252653 0.211 2.442 2.527 -0.7981 -1.1657 -2.7968 32027TIP3 OH252654 10.742 1.543 13.312 -0.1109 -0.3594 -0.0850 32027TIP3 H152655 10.692 1.578 13.386 0.9628 -0.1708 0.5657 32027TIP3 H252656 10.689 1.566 13.235 -0.6754 0.4588 0.5272 32028TIP3 OH252657 1.197 6.505 11.590 -0.2491 -0.4071 -0.0056 32028TIP3 H152658 1.196 6.412 11.614 1.8369 -0.2372 0.8934 32028TIP3 H252659 1.135 6.511 11.517 0.7264 -2.8056 -1.1422 32029TIP3 OH252660 8.313 2.332 0.599 0.5204 -0.1292 -0.0887 32029TIP3 H152661 8.380 2.279 0.640 1.0592 -0.7200 -1.6469 32029TIP3 H252662 8.330 2.421 0.630 2.1678 -0.2341 -0.5715 32030TIP3 OH252663 8.163 10.016 4.412 -0.0668 0.0996 0.3984 32030TIP3 H152664 8.105 9.977 4.477 0.6244 0.3503 1.1809 32030TIP3 H252665 8.243 9.964 4.417 0.1182 0.3358 -0.0118 32031TIP3 OH252666 7.918 1.043 4.772 -0.4069 -0.2388 0.3000 32031TIP3 H152667 7.897 0.963 4.820 -3.0733 1.1089 1.5962 32031TIP3 H252668 7.950 1.103 4.839 2.2300 -0.3208 -0.7618 32032TIP3 OH252669 9.802 9.197 8.936 -0.4814 0.1442 -0.8277 32032TIP3 H152670 9.831 9.283 8.906 0.2701 0.4239 0.5634 32032TIP3 H252671 9.833 9.136 8.869 2.3120 0.5891 -0.0686 32033TIP3 OH252672 5.932 9.992 2.009 -0.2630 0.1831 0.0276 32033TIP3 H152673 5.974 10.059 1.955 -0.9044 0.8686 0.3704 32033TIP3 H252674 5.843 10.023 2.022 0.1751 0.6635 2.4794 32034TIP3 OH252675 8.310 9.138 4.016 -0.3280 0.2991 0.1160 32034TIP3 H152676 8.305 9.230 4.044 -3.2409 0.1175 0.4966 32034TIP3 H252677 8.226 9.121 3.974 0.4326 -2.0145 -0.6199 32035TIP3 OH252678 8.661 10.669 3.703 -0.1204 0.8171 -0.3175 32035TIP3 H152679 8.749 10.647 3.675 -0.1356 -0.3282 0.4843 32035TIP3 H252680 8.651 10.762 3.680 1.5263 1.1507 0.2148 32036TIP3 OH252681 4.623 7.507 3.988 0.0924 -0.4685 0.7973 32036TIP3 H152682 4.611 7.536 4.078 -0.0257 -1.4151 1.1005 32036TIP3 H252683 4.712 7.471 3.986 -0.4667 -1.9355 0.9772 32037TIP3 OH252684 4.398 7.912 0.462 -0.0547 0.2226 -0.2919 32037TIP3 H152685 4.381 7.993 0.511 0.0178 1.5130 -2.2622 32037TIP3 H252686 4.316 7.863 0.469 -0.0165 0.3096 1.1490 32038TIP3 OH252687 7.258 5.972 13.522 -0.3017 -0.2893 -0.0996 32038TIP3 H152688 7.170 5.935 13.516 0.6042 -2.5734 -0.4348 32038TIP3 H252689 7.278 6.000 13.433 -0.9835 1.1058 0.1520 32039TIP3 OH252690 8.341 10.726 9.386 0.5129 0.1708 0.1961 32039TIP3 H152691 8.327 10.761 9.474 -0.8272 -0.4504 0.2452 32039TIP3 H252692 8.365 10.803 9.334 -0.3505 0.8263 0.7393 32040TIP3 OH252693 4.943 9.813 4.492 -0.4301 0.2982 0.2565 32040TIP3 H152694 5.001 9.887 4.473 0.3774 -0.5733 -0.7828 32040TIP3 H252695 4.861 9.835 4.448 0.4156 -0.2545 -1.6949 32041TIP3 OH252696 1.961 8.701 3.890 -0.1961 0.0924 0.0515 32041TIP3 H152697 1.954 8.760 3.965 0.6689 -0.4857 0.6115 32041TIP3 H252698 2.040 8.730 3.844 1.0511 -1.4309 1.1067 32042TIP3 OH252699 6.943 1.297 3.040 0.4281 -0.1671 -0.4211 32042TIP3 H152700 7.014 1.348 3.001 0.6693 0.4012 0.7285 32042TIP3 H252701 6.981 1.210 3.054 -0.1022 -0.8495 -2.7428 32043TIP3 OH252702 2.929 11.517 11.403 0.8004 0.2620 0.6544 32043TIP3 H152703 2.897 11.448 11.345 -0.3834 -0.4772 2.1244 32043TIP3 H252704 3.023 11.520 11.388 0.5406 0.0997 -1.2777 32044TIP3 OH252705 2.856 9.137 3.541 0.2476 0.6814 -0.6596 32044TIP3 H152706 2.831 9.175 3.457 -3.1986 0.9809 0.3252 32044TIP3 H252707 2.884 9.211 3.594 -1.7012 1.2344 -0.3025 32045TIP3 OH252708 9.708 10.193 3.551 0.3119 0.5990 0.4331 32045TIP3 H152709 9.792 10.239 3.555 1.2180 -0.7065 -1.9073 32045TIP3 H252710 9.642 10.262 3.544 1.4593 1.5893 -0.8422 32046TIP3 OH252711 7.625 5.407 2.588 -0.1680 -0.7084 0.0534 32046TIP3 H152712 7.545 5.447 2.556 -1.2781 -1.5396 1.6550 32046TIP3 H252713 7.596 5.331 2.638 1.6600 -1.3828 0.1658 32047TIP3 OH252714 4.613 1.118 12.568 0.5404 -0.3062 0.2258 32047TIP3 H152715 4.611 1.174 12.490 0.7705 1.0581 1.1669 32047TIP3 H252716 4.699 1.078 12.566 1.0425 0.7214 0.4354 32048TIP3 OH252717 0.301 8.992 11.506 -0.7725 0.9201 -0.1122 32048TIP3 H152718 0.330 8.969 11.595 -0.3672 1.9922 0.0405 32048TIP3 H252719 0.209 9.018 11.518 -1.0171 0.1127 -0.1730 32049TIP3 OH252720 6.771 1.437 9.864 0.1968 -0.5488 -0.3488 32049TIP3 H152721 6.720 1.356 9.862 -1.1452 0.2125 0.9099 32049TIP3 H252722 6.767 1.470 9.775 1.5606 -2.2828 -1.1326 32050TIP3 OH252723 11.527 8.295 8.986 0.1617 -0.3818 -0.2723 32050TIP3 H152724 11.468 8.370 8.979 -0.1759 -0.4256 1.7119 32050TIP3 H252725 11.615 8.333 8.990 -0.0428 -0.0258 1.2839 32051TIP3 OH252726 2.533 8.522 3.669 -0.0616 -0.0801 0.5891 32051TIP3 H152727 2.615 8.541 3.623 -0.1206 -0.9342 0.0998 32051TIP3 H252728 2.530 8.584 3.741 -0.1017 1.5127 -0.7188 32052TIP3 OH252729 11.311 0.771 4.127 -0.6062 0.8792 -0.0383 32052TIP3 H152730 11.327 0.769 4.222 0.5396 -0.4462 -0.2268 32052TIP3 H252731 11.300 0.679 4.103 0.9249 1.0279 -1.4593 32053TIP3 OH252732 9.673 9.534 9.710 -0.0235 0.0890 -0.1615 32053TIP3 H152733 9.765 9.527 9.686 -0.0923 -0.7920 -0.1956 32053TIP3 H252734 9.627 9.475 9.650 -0.6691 0.8395 -0.4311 32054TIP3 OH252735 1.363 3.302 3.879 0.3182 0.1341 0.4186 32054TIP3 H152736 1.283 3.286 3.929 0.8312 -0.9597 0.8913 32054TIP3 H252737 1.370 3.227 3.820 0.3040 0.8721 -0.5535 32055TIP3 OH252738 7.509 6.701 12.471 0.1665 -0.3818 0.0038 32055TIP3 H152739 7.453 6.778 12.478 0.8726 0.0748 0.8547 32055TIP3 H252740 7.453 6.627 12.495 0.1768 0.1774 1.8657 32056TIP3 OH252741 5.843 7.573 4.432 0.7489 0.2695 -0.1305 32056TIP3 H152742 5.870 7.504 4.493 0.8703 -0.3332 -0.8545 32056TIP3 H252743 5.747 7.568 4.432 0.7766 -0.3204 -0.6528 32057TIP3 OH252744 0.506 10.520 2.180 -0.4389 0.0999 0.1651 32057TIP3 H152745 0.496 10.529 2.085 0.5244 1.3496 0.1530 32057TIP3 H252746 0.427 10.474 2.208 0.0880 -1.9253 -1.4469 32058TIP3 OH252747 5.395 9.297 5.295 0.7665 -0.6211 0.7575 32058TIP3 H152748 5.348 9.369 5.338 1.3141 0.2558 -0.0594 32058TIP3 H252749 5.334 9.224 5.299 -0.4203 0.3003 0.3076 32059TIP3 OH252750 8.434 6.032 1.979 0.3874 -0.3539 -0.0367 32059TIP3 H152751 8.396 6.038 2.066 1.2031 -0.5529 0.3382 32059TIP3 H252752 8.471 6.118 1.962 -0.1668 -0.1761 -0.3812 32060TIP3 OH252753 1.943 4.787 11.852 -0.1544 -0.1943 0.3658 32060TIP3 H152754 2.012 4.832 11.803 -0.8049 2.2542 1.5166 32060TIP3 H252755 1.959 4.813 11.943 -0.6793 -2.2660 1.0864 32061TIP3 OH252756 6.984 7.310 10.950 0.7550 -0.1082 0.0421 32061TIP3 H152757 6.907 7.253 10.951 0.3855 0.3760 0.6910 32061TIP3 H252758 7.055 7.255 10.982 0.3938 -0.2100 0.6985 32062TIP3 OH252759 1.646 1.988 9.370 -0.4073 -0.0713 0.2578 32062TIP3 H152760 1.581 2.050 9.338 -0.4134 0.3746 1.1010 32062TIP3 H252761 1.698 1.966 9.293 -0.0722 1.3789 0.0479 32063TIP3 OH252762 7.446 3.286 2.061 -0.3603 -0.0422 -0.2455 32063TIP3 H152763 7.518 3.316 2.006 -0.3368 -1.5154 -1.0804 32063TIP3 H252764 7.401 3.221 2.008 -1.0348 -0.6844 1.0627 32064TIP3 OH252765 6.575 11.091 13.060 -0.2097 0.2922 0.4078 32064TIP3 H152766 6.581 11.185 13.080 -0.1290 0.9468 -2.3179 32064TIP3 H252767 6.490 11.082 13.016 -1.4789 -1.4795 2.9656 32065TIP3 OH252768 4.888 7.787 3.037 0.2728 0.3227 -0.3542 32065TIP3 H152769 4.822 7.843 2.994 1.2728 0.5668 -1.6247 32065TIP3 H252770 4.836 7.720 3.082 -0.8832 -1.4672 -3.9704 32066TIP3 OH252771 11.282 0.614 0.942 -0.7289 -0.7234 0.2001 32066TIP3 H152772 11.377 0.629 0.941 -0.7995 -0.2532 -0.5273 32066TIP3 H252773 11.270 0.540 1.002 0.1095 -0.8679 0.2077 32067TIP3 OH252774 11.105 3.392 3.603 0.1913 0.1141 -0.3831 32067TIP3 H152775 11.113 3.323 3.537 0.8226 0.2884 -0.4899 32067TIP3 H252776 11.183 3.446 3.592 -0.3784 0.9666 -0.4353 32068TIP3 OH252777 3.067 10.925 12.943 -0.3663 -0.2534 0.3238 32068TIP3 H152778 3.022 10.962 13.019 -0.3523 1.7021 -0.5442 32068TIP3 H252779 3.142 10.983 12.930 -1.2109 0.4049 -2.0571 32069TIP3 OH252780 9.210 5.154 2.127 0.4606 0.2953 0.4862 32069TIP3 H152781 9.274 5.144 2.058 -0.2260 -0.9072 -0.0030 32069TIP3 H252782 9.261 5.152 2.208 1.0876 -0.1783 0.0852 32070TIP3 OH252783 6.635 9.864 1.126 0.0745 -0.0123 0.3867 32070TIP3 H152784 6.611 9.859 1.219 0.6970 1.7781 0.6701 32070TIP3 H252785 6.723 9.902 1.126 -0.3820 1.0835 -0.9878 32071TIP3 OH252786 11.427 8.315 3.313 -0.7325 0.7275 0.1604 32071TIP3 H152787 11.431 8.223 3.287 -1.8960 0.9116 -0.7243 32071TIP3 H252788 11.504 8.327 3.369 -0.7712 -0.8738 0.6106 32072TIP3 OH252789 9.526 1.876 1.190 0.1944 -0.0536 0.3791 32072TIP3 H152790 9.476 1.797 1.168 1.2781 -0.6958 0.1688 32072TIP3 H252791 9.617 1.849 1.183 0.5908 1.3858 -0.2944 32073TIP3 OH252792 4.532 0.338 10.255 0.1674 0.2011 1.2255 32073TIP3 H152793 4.504 0.271 10.193 -0.1462 1.2164 0.2211 32073TIP3 H252794 4.539 0.418 10.203 -3.1619 1.8637 2.9715 32074TIP3 OH252795 9.030 5.834 0.787 -0.5173 0.3879 -0.1821 32074TIP3 H152796 8.980 5.915 0.790 -2.2786 -0.6699 0.8121 32074TIP3 H252797 9.021 5.803 0.697 -1.4660 0.3575 -0.0887 32075TIP3 OH252798 1.147 0.190 10.929 -0.5491 0.0443 0.2651 32075TIP3 H152799 1.207 0.115 10.926 -2.5428 -1.6106 -0.5193 32075TIP3 H252800 1.111 0.196 10.841 0.8903 3.1622 -0.2295 32076TIP3 OH252801 10.454 8.056 13.552 0.2964 0.2573 -0.6904 32076TIP3 H152802 10.481 8.074 13.462 1.5892 -0.7012 -0.5327 32076TIP3 H252803 10.536 8.052 13.601 -0.2820 -0.7497 0.2403 32077TIP3 OH252804 6.454 10.110 0.928 0.2547 0.0713 -0.6708 32077TIP3 H152805 6.419 10.057 0.857 0.2292 -1.2400 0.2801 32077TIP3 H252806 6.440 10.057 1.007 2.6888 0.2705 -0.0095 32078TIP3 OH252807 8.929 6.912 1.508 -0.3130 0.2730 0.3654 32078TIP3 H152808 8.945 6.883 1.598 -1.2114 -0.1039 0.4117 32078TIP3 H252809 9.017 6.917 1.469 -0.0788 -2.8053 0.2664 32079TIP3 OH252810 5.120 8.554 11.487 -0.1428 0.5259 -0.0239 32079TIP3 H152811 5.076 8.639 11.479 -1.0815 0.0356 -0.3563 32079TIP3 H252812 5.197 8.571 11.540 2.1383 2.4956 -3.5864 32080TIP3 OH252813 10.305 7.839 4.354 0.5165 0.3424 0.3193 32080TIP3 H152814 10.305 7.828 4.449 1.6375 1.8721 0.5317 32080TIP3 H252815 10.369 7.776 4.322 -0.0014 -0.3079 0.5434 32081TIP3 OH252816 7.390 3.796 11.258 0.6268 -0.2641 0.0516 32081TIP3 H152817 7.362 3.880 11.296 1.3487 -0.8481 1.9804 32081TIP3 H252818 7.316 3.769 11.204 -1.0529 -0.0102 2.1221 32082TIP3 OH252819 8.221 0.307 3.156 0.0431 -0.0155 0.7815 32082TIP3 H152820 8.283 0.344 3.219 0.7685 0.8260 -0.3852 32082TIP3 H252821 8.273 0.292 3.077 -0.9974 -0.3525 0.1413 32083TIP3 OH252822 5.948 10.186 1.209 -0.1771 0.1551 -0.4772 32083TIP3 H152823 5.965 10.168 1.302 0.5581 0.3401 -0.5721 32083TIP3 H252824 5.952 10.101 1.166 1.1234 0.2573 -0.5886 32084TIP3 OH252825 6.065 2.663 3.715 -0.5192 -0.7654 -0.7029 32084TIP3 H152826 5.987 2.608 3.723 -0.4895 -0.7973 -0.6301 32084TIP3 H252827 6.032 2.752 3.731 -0.2258 -0.9610 1.2297 32085TIP3 OH252828 9.491 1.775 10.799 -0.2512 -0.3664 0.1897 32085TIP3 H152829 9.426 1.840 10.825 0.4388 0.3164 0.2524 32085TIP3 H252830 9.441 1.707 10.755 -1.4933 -1.6372 3.3224 32086TIP3 OH252831 2.606 11.235 10.953 0.6212 -0.1530 0.4048 32086TIP3 H152832 2.611 11.140 10.966 -0.3049 -0.1009 1.2563 32086TIP3 H252833 2.591 11.271 11.040 -2.4887 0.4788 -0.2472 32087TIP3 OH252834 0.025 7.348 1.271 0.9976 -0.0202 -0.3154 32087TIP3 H152835 0.033 7.286 1.343 -0.3781 -0.2627 -0.3360 32087TIP3 H252836 0.016 7.433 1.314 0.5613 -0.1209 -0.1972 32088TIP3 OH252837 0.219 3.795 10.505 -0.1670 0.1499 -1.1657 32088TIP3 H152838 0.167 3.716 10.521 -2.7888 2.1501 1.2801 32088TIP3 H252839 0.231 3.797 10.410 -2.8971 -1.4630 -1.6469 32089TIP3 OH252840 6.252 10.709 2.227 -0.0925 0.7845 0.3601 32089TIP3 H152841 6.271 10.794 2.187 -1.0657 0.2000 -1.4530 32089TIP3 H252842 6.284 10.645 2.164 0.7562 -0.2311 1.7693 32090TIP3 OH252843 6.562 0.536 10.746 0.0521 -0.5904 -0.3380 32090TIP3 H152844 6.642 0.588 10.740 -0.1051 -0.5054 -2.3845 32090TIP3 H252845 6.493 0.599 10.765 0.0266 -0.1471 -1.7496 32091TIP3 OH252846 5.985 5.021 0.890 0.0655 0.1603 -0.0516 32091TIP3 H152847 5.892 5.038 0.904 0.3859 2.6054 -0.4118 32091TIP3 H252848 5.992 4.997 0.798 -0.5298 -3.5051 0.7033 32092TIP3 OH252849 7.546 6.224 1.964 0.3729 0.2459 -0.1570 32092TIP3 H152850 7.576 6.207 2.053 -0.6889 0.3792 0.2390 32092TIP3 H252851 7.480 6.156 1.947 0.8819 -0.0587 -1.0161 32093TIP3 OH252852 8.215 3.357 0.197 0.9346 0.0591 -0.5782 32093TIP3 H152853 8.275 3.409 0.144 0.3791 0.7339 -0.5729 32093TIP3 H252854 8.148 3.328 0.135 0.8620 -0.0530 -0.4474 32094TIP3 OH252855 10.311 6.143 13.512 -0.2286 0.1298 -0.0292 32094TIP3 H152856 10.314 6.083 13.586 -1.2125 1.4574 1.1563 32094TIP3 H252857 10.403 6.161 13.492 0.1320 -2.5021 -1.1101 32095TIP3 OH252858 11.547 9.763 3.275 0.2578 0.1189 -0.7339 32095TIP3 H152859 11.608 9.700 3.235 1.0237 -0.3390 1.0648 32095TIP3 H252860 11.600 9.808 3.341 -1.5978 -1.0802 1.6952 32096TIP3 OH252861 8.641 7.069 10.398 -0.0518 0.5642 -0.4306 32096TIP3 H152862 8.674 7.072 10.488 -3.9648 -0.1513 1.2189 32096TIP3 H252863 8.590 7.150 10.389 -0.4404 0.1864 -1.7115 32097TIP3 OH252864 7.084 11.158 2.858 0.1795 0.1927 0.0290 32097TIP3 H152865 7.099 11.077 2.809 -0.6405 -1.1747 1.8790 32097TIP3 H252866 6.988 11.165 2.863 0.1533 -0.7181 2.8042 32098TIP3 OH252867 8.032 6.265 12.004 -0.0592 -0.4379 0.0647 32098TIP3 H152868 7.940 6.271 12.032 -0.0533 -0.7365 0.1504 32098TIP3 H252869 8.049 6.171 11.996 0.9529 -0.5127 2.4204 32099TIP3 OH252870 9.780 2.504 3.586 0.6212 -0.6355 -0.1097 32099TIP3 H152871 9.797 2.444 3.513 -0.5014 -0.6017 -0.4140 32099TIP3 H252872 9.775 2.448 3.663 1.2481 -0.7370 -0.1395 32100TIP3 OH252873 10.151 5.977 2.474 -0.4296 0.1422 -0.2003 32100TIP3 H152874 10.224 5.995 2.533 -1.1175 -1.8155 1.3823 32100TIP3 H252875 10.160 5.884 2.452 -2.5225 -0.2139 0.2084 32101TIP3 OH252876 1.017 10.981 4.268 -0.1603 0.7694 -0.0281 32101TIP3 H152877 1.024 11.076 4.264 0.4142 0.7015 -0.8208 32101TIP3 H252878 1.045 10.959 4.356 2.3056 1.1428 -0.6645 32102TIP3 OH252879 6.395 9.403 10.074 -0.0855 0.2149 0.2718 32102TIP3 H152880 6.332 9.469 10.104 -1.0631 -0.3475 -0.4756 32102TIP3 H252881 6.373 9.389 9.982 -1.0930 -2.3893 0.8260 32103TIP3 OH252882 9.677 6.366 1.806 -0.3186 0.0945 -0.1622 32103TIP3 H152883 9.724 6.419 1.742 0.4489 -1.8646 -1.3053 32103TIP3 H252884 9.741 6.351 1.876 -0.0182 -0.5300 -0.5564 32104TIP3 OH252885 5.265 4.445 13.534 0.2213 0.0585 0.4882 32104TIP3 H152886 5.218 4.473 13.613 -0.3395 0.0050 0.1799 32104TIP3 H252887 5.243 4.352 13.525 -1.4506 0.5398 -0.9000 32105TIP3 OH252888 6.170 4.631 3.542 -0.3194 -0.5327 -0.0333 32105TIP3 H152889 6.153 4.610 3.634 -1.3792 0.0730 -0.0772 32105TIP3 H252890 6.252 4.586 3.522 -0.6382 -1.5814 0.8992 32106TIP3 OH252891 3.223 2.587 0.184 -0.2408 -0.2874 0.0801 32106TIP3 H152892 3.255 2.618 0.269 0.0034 0.2221 -0.1961 32106TIP3 H252893 3.130 2.607 0.184 -0.3616 -0.8360 0.4707 32107TIP3 OH252894 2.009 9.816 11.744 0.4424 -0.8375 -0.3052 32107TIP3 H152895 1.989 9.907 11.721 -1.9762 -1.0513 0.7380 32107TIP3 H252896 2.077 9.790 11.681 0.2754 1.2657 -1.4412 32108TIP3 OH252897 10.535 5.130 2.530 1.0096 -0.6109 0.3271 32108TIP3 H152898 10.571 5.166 2.450 1.5266 0.9016 1.1907 32108TIP3 H252899 10.582 5.048 2.544 1.5597 -0.4287 -0.4377 32109TIP3 OH252900 9.064 5.308 0.462 -0.9887 0.4298 0.2332 32109TIP3 H152901 9.143 5.354 0.433 -0.5989 0.0814 0.7146 32109TIP3 H252902 9.092 5.260 0.540 -1.7664 0.5744 0.6099 32110TIP3 OH252903 8.777 9.674 3.295 -0.2708 -0.7086 -0.1480 32110TIP3 H152904 8.818 9.706 3.214 -1.9662 1.9569 -0.0699 32110TIP3 H252905 8.715 9.608 3.266 -2.0233 1.3405 -1.3162 32111TIP3 OH252906 6.263 0.460 0.500 -0.2780 -0.0218 0.0663 32111TIP3 H152907 6.175 0.490 0.523 -0.0165 0.4058 0.5328 32111TIP3 H252908 6.249 0.393 0.433 -1.0920 -1.5827 1.7286 32112TIP3 OH252909 5.771 5.033 5.122 0.7032 0.2457 0.0243 32112TIP3 H152910 5.692 5.041 5.175 0.2221 -0.4278 -0.5645 32112TIP3 H252911 5.781 5.118 5.080 1.2215 0.8602 1.3555 32113TIP3 OH252912 9.371 0.627 11.864 0.3521 -0.1539 -0.6847 32113TIP3 H152913 9.276 0.618 11.872 0.6060 -2.2120 0.5895 32113TIP3 H252914 9.384 0.650 11.772 -1.4485 2.2128 -0.4535 32114TIP3 OH252915 10.844 9.890 5.012 -0.3445 0.4186 0.1067 32114TIP3 H152916 10.755 9.914 4.986 -0.9985 -0.0074 1.7772 32114TIP3 H252917 10.836 9.866 5.105 1.5493 0.5405 0.3473 32115TIP3 OH252918 8.737 9.584 1.052 -0.1831 -0.1064 -0.3746 32115TIP3 H152919 8.768 9.600 1.141 2.7984 -1.5141 -1.0300 32115TIP3 H252920 8.791 9.642 0.998 -2.6125 1.4446 -1.2883 32116TIP3 OH252921 7.262 5.618 1.089 0.1995 0.0161 -0.7207 32116TIP3 H152922 7.236 5.679 1.020 0.5241 2.1655 0.9747 32116TIP3 H252923 7.355 5.604 1.075 1.0747 3.1079 1.1045 32117TIP3 OH252924 6.455 0.520 3.246 -0.1402 0.3206 -0.1446 32117TIP3 H152925 6.529 0.542 3.190 -0.7436 1.2071 -0.6280 32117TIP3 H252926 6.493 0.505 3.332 0.7085 -0.2368 -0.6126 32118TIP3 OH252927 3.681 9.493 12.815 -0.6109 0.1225 -0.0217 32118TIP3 H152928 3.615 9.530 12.873 1.0003 1.0055 1.3678 32118TIP3 H252929 3.751 9.465 12.874 1.1476 1.1337 -1.5098 32119TIP3 OH252930 7.587 8.437 2.559 0.5791 0.0378 -0.1700 32119TIP3 H152931 7.633 8.354 2.568 0.6396 0.0967 0.0916 32119TIP3 H252932 7.652 8.503 2.585 1.2136 0.3586 -2.3516 32120TIP3 OH252933 10.477 5.871 4.104 0.3212 -0.4413 -0.4503 32120TIP3 H152934 10.525 5.826 4.034 -0.7202 -0.9037 -0.8838 32120TIP3 H252935 10.518 5.957 4.110 1.1515 -0.7958 -0.8577 32121TIP3 OH252936 8.213 6.615 2.276 -0.2846 0.5689 0.5159 32121TIP3 H152937 8.211 6.552 2.348 1.9359 0.1354 0.2671 32121TIP3 H252938 8.205 6.562 2.197 -1.9816 0.9827 0.3512 32122TIP3 OH252939 5.836 3.854 1.988 -0.7953 0.1862 0.6644 32122TIP3 H152940 5.875 3.935 2.020 -0.2310 -0.4215 1.5495 32122TIP3 H252941 5.743 3.874 1.978 -0.5239 1.2026 -0.0021 32123TIP3 OH252942 0.064 3.047 2.978 0.5568 -0.3270 0.2716 32123TIP3 H152943 -0.028 3.059 2.958 0.7096 -1.4845 -1.3543 32123TIP3 H252944 0.079 3.100 3.056 -1.8543 -1.4377 1.5998 32124TIP3 OH252945 10.671 9.493 13.374 0.1125 0.4294 0.1775 32124TIP3 H152946 10.746 9.447 13.412 0.6456 1.1569 0.0363 32124TIP3 H252947 10.666 9.575 13.423 0.1428 0.9066 -0.5939 32125TIP3 OH252948 3.235 9.867 10.039 -0.8277 0.0019 0.0178 32125TIP3 H152949 3.270 9.836 9.955 -1.2033 2.0540 -0.9500 32125TIP3 H252950 3.157 9.813 10.054 -1.1472 0.0613 -1.3037 32126TIP3 OH252951 10.035 5.910 0.807 -0.0830 -0.1895 -0.4293 32126TIP3 H152952 9.994 5.896 0.892 0.0625 0.2541 -0.2855 32126TIP3 H252953 10.055 5.822 0.775 1.0604 -0.3099 0.5760 32127TIP3 OH252954 8.911 4.627 13.059 -0.2346 -0.1533 0.1768 32127TIP3 H152955 9.005 4.623 13.043 -0.1865 -2.3012 0.6578 32127TIP3 H252956 8.888 4.719 13.045 1.7915 0.2860 -0.6453 32128TIP3 OH252957 11.188 8.335 3.090 0.6757 0.0865 -0.5347 32128TIP3 H152958 11.125 8.406 3.105 0.7483 -0.1879 1.3206 32128TIP3 H252959 11.273 8.376 3.099 0.7397 0.0114 -0.7851 32129TIP3 OH252960 7.383 8.518 4.253 0.0413 0.1337 0.1405 32129TIP3 H152961 7.417 8.601 4.286 -1.2156 0.9688 -0.5530 32129TIP3 H252962 7.290 8.519 4.279 0.2575 -1.6166 1.1681 32130TIP3 OH252963 4.537 8.554 11.920 -0.4692 -0.2354 -0.2107 32130TIP3 H152964 4.479 8.558 11.844 -1.0092 0.0634 0.2031 32130TIP3 H252965 4.550 8.460 11.936 1.6176 -0.3410 -2.1100 32131TIP3 OH252966 7.697 9.442 9.111 0.1516 0.8360 1.1859 32131TIP3 H152967 7.676 9.536 9.106 -0.9084 0.7099 2.6395 32131TIP3 H252968 7.628 9.400 9.060 1.7610 0.9130 -1.2174 32132TIP3 OH252969 7.665 8.363 3.167 0.4524 -0.7861 -0.3635 32132TIP3 H152970 7.698 8.380 3.255 2.7719 -1.5731 -0.9960 32132TIP3 H252971 7.579 8.403 3.165 2.1881 3.4965 0.7900 32133TIP3 OH252972 11.607 6.029 3.738 -1.2792 0.1022 -0.8176 32133TIP3 H152973 11.666 6.012 3.811 -0.2758 1.7795 -1.1813 32133TIP3 H252974 11.558 5.948 3.727 0.4178 -1.0961 0.0117 32134TIP3 OH252975 11.010 6.691 0.106 -0.5846 -0.0912 -0.7815 32134TIP3 H152976 10.971 6.776 0.125 0.5707 0.3654 -0.3604 32134TIP3 H252977 10.937 6.638 0.073 -1.3686 0.9813 -0.8326 32135TIP3 OH252978 3.375 11.123 13.462 -0.1874 0.2610 -0.0434 32135TIP3 H152979 3.435 11.116 13.388 0.3225 -3.2403 0.5254 32135TIP3 H252980 3.414 11.189 13.519 2.1144 -0.5577 -0.5924 32136TIP3 OH252981 0.174 6.062 12.898 0.1875 -0.3501 -0.5845 32136TIP3 H152982 0.202 6.143 12.856 1.4735 -0.0018 0.8602 32136TIP3 H252983 0.079 6.068 12.900 0.2770 1.5434 0.2371 32137TIP3 OH252984 10.921 11.368 1.445 0.0384 0.0561 -0.0695 32137TIP3 H152985 10.947 11.307 1.513 -1.6337 -1.2469 -0.5221 32137TIP3 H252986 10.854 11.321 1.395 1.4971 0.7404 -2.9353 32138TIP3 OH252987 10.237 4.300 4.615 0.2100 0.3931 0.1993 32138TIP3 H152988 10.305 4.298 4.547 0.7277 -0.9357 0.7278 32138TIP3 H252989 10.159 4.264 4.572 0.1829 0.7352 -0.0457 32139TIP3 OH252990 2.590 6.314 13.149 0.0080 0.1292 -0.0686 32139TIP3 H152991 2.548 6.400 13.153 -0.5650 -0.1702 1.7475 32139TIP3 H252992 2.517 6.252 13.149 0.3832 -0.3695 1.4881 32140TIP3 OH252993 7.582 3.715 1.425 -0.6400 0.0626 0.5007 32140TIP3 H152994 7.670 3.707 1.461 -1.1147 0.5551 1.8101 32140TIP3 H252995 7.525 3.722 1.501 -1.8028 -0.0406 -0.3296 32141TIP3 OH252996 5.988 8.315 11.020 0.5732 0.3593 0.2306 32141TIP3 H152997 6.050 8.277 11.082 0.9689 1.3019 0.4321 32141TIP3 H252998 6.038 8.383 10.975 0.2074 -0.1240 -0.9375 32142TIP3 OH252999 11.290 10.696 4.647 -0.3660 0.0725 0.0314 32142TIP3 H153000 11.364 10.720 4.592 -1.2871 1.0144 -0.8348 32142TIP3 H253001 11.237 10.638 4.593 -0.4505 -0.3231 0.5229 32143TIP3 OH253002 6.024 9.871 3.191 -0.1356 -0.3918 0.3653 32143TIP3 H153003 6.043 9.941 3.253 0.1728 0.4941 -0.6876 32143TIP3 H253004 5.950 9.824 3.229 1.1266 -0.9579 2.2318 32144TIP3 OH253005 2.960 0.484 0.537 0.0600 -0.0302 0.0937 32144TIP3 H153006 2.902 0.444 0.472 0.0742 -1.1068 0.7141 32144TIP3 H253007 2.945 0.433 0.617 -0.5626 1.7733 1.1921 32145TIP3 OH253008 2.109 8.653 4.742 0.7778 0.1013 0.1238 32145TIP3 H153009 2.182 8.709 4.713 1.0906 -0.6291 -0.5279 32145TIP3 H253010 2.037 8.675 4.684 0.8373 -0.0217 0.0032 32146TIP3 OH253011 5.454 4.728 10.653 0.2198 -0.5501 0.3668 32146TIP3 H153012 5.530 4.741 10.596 0.4401 -0.2563 0.7206 32146TIP3 H253013 5.379 4.729 10.594 0.4642 -0.5000 0.0532 32147TIP3 OH253014 10.189 9.038 4.798 -0.6646 -0.1099 0.1093 32147TIP3 H153015 10.197 8.975 4.870 0.3536 -1.2028 -0.9077 32147TIP3 H253016 10.237 9.115 4.829 0.6111 -0.9298 0.2466 32148TIP3 OH253017 4.569 0.562 3.828 0.1748 0.4544 0.1940 32148TIP3 H153018 4.514 0.641 3.825 -1.8735 -0.5167 4.5153 32148TIP3 H253019 4.510 0.491 3.803 1.0962 -0.0613 -0.5581 32149TIP3 OH253020 7.381 4.003 0.887 -0.1854 -0.4968 0.0251 32149TIP3 H153021 7.406 4.078 0.834 -0.3314 -0.4976 -0.0452 32149TIP3 H253022 7.366 3.933 0.824 -2.3385 0.0321 -0.1332 32150TIP3 OH253023 8.957 6.895 2.070 0.1899 -0.0711 0.1633 32150TIP3 H153024 9.032 6.835 2.064 0.0469 -0.2099 -0.2475 32150TIP3 H253025 8.950 6.915 2.163 1.8938 1.4091 0.0143 32151TIP3 OH253026 2.080 8.510 3.629 0.0458 0.2751 0.3790 32151TIP3 H153027 2.058 8.563 3.705 -1.5435 -0.8636 0.7647 32151TIP3 H253028 2.128 8.569 3.571 0.1289 1.5214 1.6853 32152TIP3 OH253029 8.035 8.394 3.299 -0.2180 -0.6795 0.3788 32152TIP3 H153030 8.003 8.439 3.220 0.1187 0.7687 1.0284 32152TIP3 H253031 7.958 8.390 3.356 -0.7563 -2.7532 -0.4326 32153TIP3 OH253032 8.915 10.948 2.133 0.0161 -0.3569 0.2786 32153TIP3 H153033 8.859 10.998 2.075 0.5723 0.9929 0.8574 32153TIP3 H253034 8.993 10.928 2.081 -1.4000 -3.3192 -0.9423 32154TIP3 OH253035 0.473 2.704 4.153 -0.0053 0.0497 0.3961 32154TIP3 H153036 0.452 2.685 4.244 1.9436 -1.3994 0.6131 32154TIP3 H253037 0.559 2.746 4.157 -1.1788 2.8076 -0.6195 32155TIP3 OH253038 8.151 5.151 1.892 0.5628 0.1603 -0.5204 32155TIP3 H153039 8.134 5.244 1.877 -0.6514 0.1056 0.3858 32155TIP3 H253040 8.081 5.123 1.951 0.8432 -1.3636 -0.8748 32156TIP3 OH253041 1.297 4.139 3.590 -0.2789 0.0230 -0.5815 32156TIP3 H153042 1.324 4.169 3.503 -1.3910 -0.6562 -1.1869 32156TIP3 H253043 1.342 4.055 3.602 -0.3691 -0.0319 -0.6294 32157TIP3 OH253044 2.886 10.542 13.420 0.2482 0.5322 0.1806 32157TIP3 H153045 2.850 10.462 13.459 -0.8944 0.2824 -1.2782 32157TIP3 H253046 2.833 10.556 13.341 2.2091 1.1805 -1.1031 32158TIP3 OH253047 7.921 10.800 1.750 -0.5248 0.2820 -0.5822 32158TIP3 H153048 7.826 10.787 1.751 -0.3845 -0.7875 -0.0395 32158TIP3 H253049 7.942 10.813 1.657 -1.0154 -1.1252 -0.9264 32159TIP3 OH253050 10.165 0.892 12.243 0.0761 -0.2839 -0.2230 32159TIP3 H153051 10.123 0.959 12.297 1.3894 0.9196 -0.6305 32159TIP3 H253052 10.092 0.840 12.209 -0.8574 -0.2152 1.5632 32160TIP3 OH253053 5.345 3.942 1.753 -0.6010 -0.3800 -0.4962 32160TIP3 H153054 5.262 3.967 1.793 -0.2588 -1.1270 0.7450 32160TIP3 H253055 5.336 3.848 1.737 0.0425 -0.4882 -0.2469 32161TIP3 OH253056 1.869 0.897 0.892 0.1032 0.3454 -0.8459 32161TIP3 H153057 1.859 0.856 0.806 2.1908 1.4356 -1.6721 32161TIP3 H253058 1.889 0.988 0.874 -1.0049 0.9930 0.8824 32162TIP3 OH253059 1.108 0.015 1.199 0.1619 -0.2537 0.0003 32162TIP3 H153060 1.044 0.032 1.130 1.1972 0.9135 -0.7134 32162TIP3 H253061 1.069 0.051 1.278 -0.5745 -0.6554 -0.1674 32163TIP3 OH253062 11.294 11.105 2.886 -0.4889 0.3299 -0.0213 32163TIP3 H153063 11.343 11.154 2.820 0.3908 1.3042 1.3174 32163TIP3 H253064 11.358 11.044 2.923 -0.2510 1.5261 1.6531 32164TIP3 OH253065 3.728 8.153 2.541 -0.4091 0.4703 -0.0585 32164TIP3 H153066 3.716 8.129 2.449 1.3874 -0.6353 -0.0575 32164TIP3 H253067 3.763 8.074 2.582 -0.7103 1.0987 1.4795 32165TIP3 OH253068 1.566 8.904 12.890 -0.1042 0.3207 -0.8712 32165TIP3 H153069 1.593 8.878 12.801 2.5257 1.3895 -0.4626 32165TIP3 H253070 1.589 8.829 12.945 0.9206 0.7528 -0.7005 32166TIP3 OH253071 0.958 7.018 12.454 0.3188 0.3328 -0.4271 32166TIP3 H153072 0.910 6.938 12.433 0.5556 -0.1635 0.8491 32166TIP3 H253073 0.892 7.087 12.454 0.2642 0.3712 -2.5563 32167TIP3 OH253074 8.549 7.183 3.168 0.3462 -0.4118 0.2477 32167TIP3 H153075 8.566 7.130 3.090 -0.9170 -1.1213 0.4187 32167TIP3 H253076 8.528 7.118 3.236 2.3048 0.1246 1.4592 32168TIP3 OH253077 1.135 0.639 12.721 -0.5990 0.1486 0.1064 32168TIP3 H153078 1.218 0.647 12.769 -0.6295 -0.1150 0.2068 32168TIP3 H253079 1.070 0.624 12.789 -0.7022 0.1617 0.0102 32169TIP3 OH253080 1.395 10.301 2.353 0.0924 -0.6482 -0.2901 32169TIP3 H153081 1.465 10.302 2.418 1.0235 -0.3191 -1.2804 32169TIP3 H253082 1.326 10.247 2.393 0.5129 -0.2026 1.0887 32170TIP3 OH253083 3.534 6.696 3.252 0.0597 0.1695 -0.1374 32170TIP3 H153084 3.627 6.715 3.260 -0.3884 1.9981 1.3692 32170TIP3 H253085 3.491 6.781 3.256 -1.7486 -0.7079 0.5787 32171TIP3 OH253086 4.588 11.188 4.128 0.4162 -0.5498 0.4176 32171TIP3 H153087 4.596 11.147 4.042 0.9202 0.1170 0.1356 32171TIP3 H253088 4.503 11.233 4.126 1.5609 1.7086 -0.7527 32172TIP3 OH253089 6.735 8.064 3.944 0.0641 0.4767 0.5711 32172TIP3 H153090 6.723 8.133 4.008 -2.3855 1.4341 -0.7604 32172TIP3 H253091 6.828 8.043 3.947 0.5358 2.5260 2.3089 32173TIP3 OH253092 0.030 4.830 11.451 -0.6851 -0.1156 -0.0570 32173TIP3 H153093 0.015 4.816 11.545 2.2773 0.7106 0.6299 32173TIP3 H253094 0.121 4.806 11.437 -1.1775 -0.6632 -2.8648 32174TIP3 OH253095 2.919 7.311 2.120 0.0972 0.7713 -0.2332 32174TIP3 H153096 2.899 7.219 2.136 3.7659 -0.0874 0.3901 32174TIP3 H253097 2.834 7.354 2.117 -1.9744 -2.9127 -2.8446 32175TIP3 OH253098 8.724 5.292 10.784 0.2424 -0.0186 -0.1340 32175TIP3 H153099 8.701 5.338 10.703 0.0856 1.0738 0.5117 32175TIP3 H253100 8.819 5.295 10.787 0.3173 -1.1943 -0.9091 32176TIP3 OH253101 7.572 5.790 0.318 0.6760 -0.1535 0.3408 32176TIP3 H153102 7.530 5.796 0.404 1.0338 1.5939 0.4267 32176TIP3 H253103 7.501 5.805 0.256 0.4031 -1.4896 0.2926 32177TIP3 OH253104 4.930 4.202 2.651 -0.0025 -0.0656 0.2631 32177TIP3 H153105 4.874 4.153 2.710 0.0537 0.2260 0.5631 32177TIP3 H253106 4.946 4.143 2.577 -0.4933 -0.2416 0.2966 32178TIP3 OH253107 6.283 1.065 13.087 -0.1936 -0.2260 0.1663 32178TIP3 H153108 6.335 0.987 13.071 -2.2586 -1.9058 1.2266 32178TIP3 H253109 6.326 1.108 13.161 0.8574 -0.4019 -0.3242 32179TIP3 OH253110 2.971 0.022 8.573 0.3322 0.3498 -0.0029 32179TIP3 H153111 3.009 -0.050 8.522 0.5080 -0.9777 1.8654 32179TIP3 H253112 3.006 0.101 8.534 1.4898 -0.6634 -1.0978 32180TIP3 OH253113 10.936 6.500 3.473 -0.5602 0.0366 -0.0003 32180TIP3 H153114 10.976 6.556 3.541 -1.1855 0.3185 0.1398 32180TIP3 H253115 10.991 6.422 3.472 0.8872 1.0062 -0.8253 32181TIP3 OH253116 11.592 10.774 10.795 -0.2574 -0.4153 0.6062 32181TIP3 H153117 11.572 10.863 10.823 -2.1690 -0.8688 0.8448 32181TIP3 H253118 11.687 10.769 10.795 -0.1339 1.1887 1.9538 32182TIP3 OH253119 9.399 6.384 13.106 -0.5537 -0.0303 0.3062 32182TIP3 H153120 9.348 6.454 13.148 -1.4330 -0.3426 -0.2198 32182TIP3 H253121 9.460 6.355 13.175 -2.0078 -0.5759 1.4182 32183TIP3 OH253122 1.453 2.699 0.338 0.0357 0.5852 0.2380 32183TIP3 H153123 1.397 2.626 0.312 -1.8925 1.8154 0.7286 32183TIP3 H253124 1.492 2.671 0.420 -1.4808 0.4475 0.9527 32184TIP3 OH253125 3.762 9.158 12.985 0.6204 0.1948 0.2957 32184TIP3 H153126 3.697 9.147 12.916 0.0044 1.3109 0.6725 32184TIP3 H253127 3.713 9.147 13.066 1.4560 -1.7322 0.5973 32185TIP3 OH253128 8.320 10.591 9.052 0.4121 0.0939 -0.1374 32185TIP3 H153129 8.372 10.543 8.987 -0.7045 0.3646 -1.2726 32185TIP3 H253130 8.346 10.682 9.040 0.1310 0.1556 -0.2719 32186TIP3 OH253131 10.621 2.700 12.396 -0.4073 0.2233 0.3238 32186TIP3 H153132 10.679 2.766 12.434 -1.8968 1.8557 -0.1311 32186TIP3 H253133 10.540 2.707 12.447 -1.0183 -0.3981 -0.5415 32187TIP3 OH253134 6.060 6.691 9.925 -0.4604 0.2120 -0.0591 32187TIP3 H153135 5.989 6.629 9.913 0.5527 -0.7418 -1.5247 32187TIP3 H253136 6.017 6.774 9.945 -1.8972 -0.6589 0.6129 32188TIP3 OH253137 5.586 9.823 0.233 0.0118 -0.7265 0.4834 32188TIP3 H153138 5.516 9.811 0.298 0.1561 -0.2723 0.7263 32188TIP3 H253139 5.563 9.904 0.188 0.3104 -0.6449 0.4758 32189TIP3 OH253140 6.643 5.890 8.794 -0.0251 -0.1091 0.2165 32189TIP3 H153141 6.584 5.945 8.846 0.8569 2.5640 -1.3704 32189TIP3 H253142 6.619 5.910 8.703 2.9267 0.7561 -0.4744 32190TIP3 OH253143 9.139 1.856 8.738 0.0233 -0.4373 -0.0036 32190TIP3 H153144 9.231 1.830 8.747 0.0769 -0.0726 0.5988 32190TIP3 H253145 9.138 1.917 8.664 0.0323 -1.4832 -0.8881 32191TIP3 OH253146 0.184 1.674 3.157 0.2199 0.5160 -0.3517 32191TIP3 H153147 0.236 1.636 3.227 0.3507 1.8834 0.3178 32191TIP3 H253148 0.113 1.720 3.202 -0.3318 0.4773 -1.1622 32192TIP3 OH253149 7.257 11.568 1.845 0.3772 0.3891 0.2954 32192TIP3 H153150 7.323 11.507 1.811 0.4393 0.7149 -0.1807 32192TIP3 H253151 7.199 11.513 1.899 1.2119 0.1607 0.9697 32193TIP3 OH253152 11.370 10.149 11.389 -0.1686 -0.5914 0.0808 32193TIP3 H153153 11.405 10.112 11.308 0.1321 1.9031 -1.0492 32193TIP3 H253154 11.443 10.200 11.425 -0.5011 -1.1382 1.6096 32194TIP3 OH253155 8.888 8.205 10.265 -0.1324 0.1702 -0.3685 32194TIP3 H153156 8.824 8.154 10.215 -1.8572 0.7330 1.1503 32194TIP3 H253157 8.892 8.289 10.220 0.3782 -0.2494 -1.1102 32195TIP3 OH253158 4.543 7.565 4.489 -0.5176 -0.1449 -0.4132 32195TIP3 H153159 4.498 7.558 4.573 -0.0300 0.7935 -0.0516 32195TIP3 H253160 4.605 7.493 4.488 0.0623 0.3261 0.4148 32196TIP3 OH253161 4.010 4.621 0.813 0.3988 -0.5098 -0.1880 32196TIP3 H153162 3.989 4.532 0.784 -1.9061 -0.1047 0.0332 32196TIP3 H253163 4.047 4.663 0.736 -0.7266 -0.9809 -1.0193 32197TIP3 OH253164 0.069 6.817 2.621 0.0566 0.0100 -0.6448 32197TIP3 H153165 0.102 6.906 2.609 0.3755 -0.0909 -0.5419 32197TIP3 H253166 0.122 6.781 2.692 -0.7137 0.0508 -0.0389 32198TIP3 OH253167 3.638 6.157 4.310 -0.1557 -0.0635 -0.2463 32198TIP3 H153168 3.724 6.156 4.268 -0.8774 -1.8486 -1.8279 32198TIP3 H253169 3.631 6.245 4.348 2.9327 -0.3296 1.2508 32199TIP3 OH253170 8.450 5.440 0.233 0.0683 0.2864 -0.7182 32199TIP3 H153171 8.427 5.399 0.150 -0.5046 0.2770 -0.5610 32199TIP3 H253172 8.519 5.502 0.211 0.1695 0.0278 -1.1393 32200TIP3 OH253173 1.170 4.855 10.546 -0.0480 0.2342 0.2728 32200TIP3 H153174 1.202 4.772 10.584 0.9993 0.7166 0.4737 32200TIP3 H253175 1.248 4.909 10.537 -0.6118 0.9303 -0.5829 32201TIP3 OH253176 1.460 7.415 5.272 -0.1012 -0.0422 0.3801 32201TIP3 H153177 1.550 7.382 5.269 -0.3181 -0.6141 -2.4622 32201TIP3 H253178 1.414 7.354 5.329 0.9008 -0.8710 0.3333 32202TIP3 OH253179 5.733 9.391 9.491 0.0634 -0.2858 -0.4790 32202TIP3 H153180 5.792 9.336 9.540 1.3228 0.4391 -1.1287 32202TIP3 H253181 5.789 9.435 9.426 -1.3982 -0.6777 -2.0961 32203TIP3 OH253182 6.033 10.975 0.672 -0.1780 0.4840 0.3875 32203TIP3 H153183 6.111 11.007 0.718 -0.4739 2.0510 -0.1289 32203TIP3 H253184 5.960 11.016 0.718 -0.4717 2.3341 -1.5686 32204TIP3 OH253185 5.991 7.118 4.881 0.3778 -0.7109 -0.7205 32204TIP3 H153186 6.012 7.081 4.796 -1.2387 0.3377 -1.6164 32204TIP3 H253187 5.896 7.126 4.881 0.4019 -0.0541 0.9225 32205TIP3 OH253188 6.453 1.622 11.997 -0.0042 -0.2094 -0.5314 32205TIP3 H153189 6.433 1.694 11.937 0.4504 0.3699 0.0107 32205TIP3 H253190 6.502 1.662 12.068 -0.5909 -0.8756 0.2731 32206TIP3 OH253191 5.055 7.800 0.329 0.4170 0.5927 0.3283 32206TIP3 H153192 5.047 7.896 0.327 0.1077 0.5683 0.3570 32206TIP3 H253193 4.976 7.769 0.286 1.6343 0.3823 -1.8962 32207TIP3 OH253194 9.842 3.779 0.368 -0.2674 -0.6094 -0.0556 32207TIP3 H153195 9.837 3.726 0.447 0.8104 -0.8719 -0.1486 32207TIP3 H253196 9.834 3.869 0.399 -0.5470 -0.7453 0.2701 32208TIP3 OH253197 6.894 0.537 3.695 -0.5840 -0.1658 0.0912 32208TIP3 H153198 6.863 0.572 3.778 -0.7334 0.8537 -0.3737 32208TIP3 H253199 6.932 0.613 3.650 0.9248 -1.0168 -0.1224 32209TIP3 OH253200 7.224 11.339 12.348 0.6983 -0.2417 0.4242 32209TIP3 H153201 7.279 11.417 12.347 1.9988 -1.1285 -0.3738 32209TIP3 H253202 7.220 11.313 12.440 1.2990 0.0555 0.5357 32210TIP3 OH253203 2.703 8.497 12.616 -0.8033 0.4949 0.1514 32210TIP3 H153204 2.622 8.541 12.639 -1.4411 -0.9237 0.7412 32210TIP3 H253205 2.742 8.473 12.701 -0.1688 0.4562 -0.1446 32211TIP3 OH253206 5.648 7.246 10.915 -0.2041 -0.3335 -0.3834 32211TIP3 H153207 5.655 7.150 10.921 -0.9690 -0.3281 1.1160 32211TIP3 H253208 5.577 7.268 10.975 -0.6815 1.1090 -1.4378 32212TIP3 OH253209 8.032 3.398 3.701 -0.7740 0.4313 0.3846 32212TIP3 H153210 8.026 3.376 3.608 0.5056 2.1724 -0.1695 32212TIP3 H253211 8.004 3.490 3.704 -0.4670 0.4893 1.6677 32213TIP3 OH253212 4.215 9.271 11.989 -0.0975 0.2672 0.4855 32213TIP3 H153213 4.301 9.280 11.948 0.4818 -1.6936 1.1441 32213TIP3 H253214 4.226 9.310 12.076 0.0921 0.1088 0.5317 32214TIP3 OH253215 9.944 11.365 2.515 -1.0445 -0.6506 -0.8619 32214TIP3 H153216 9.897 11.447 2.501 0.5171 0.2378 -1.0933 32214TIP3 H253217 9.922 11.312 2.439 0.1699 0.6716 -2.2065 32215TIP3 OH253218 0.830 7.568 2.244 -0.1465 -0.2274 -0.0209 32215TIP3 H153219 0.808 7.506 2.314 1.1149 -0.3976 0.2397 32215TIP3 H253220 0.862 7.645 2.289 -1.5477 0.5811 -0.3538 32216TIP3 OH253221 7.949 10.057 1.955 0.3767 0.7583 0.0158 32216TIP3 H153222 7.959 10.024 1.866 -0.4896 0.1921 0.1161 32216TIP3 H253223 7.975 10.149 1.949 -0.9119 1.0784 -1.1145 32217TIP3 OH253224 9.618 0.418 4.407 -0.1284 -0.1700 0.0176 32217TIP3 H153225 9.667 0.421 4.489 -0.5995 -1.1891 0.3434 32217TIP3 H253226 9.529 0.393 4.432 -0.0619 -1.3996 -0.8713 32218TIP3 OH253227 8.528 10.773 2.764 -0.1750 -0.0995 0.1772 32218TIP3 H153228 8.590 10.814 2.824 -0.7473 -3.0184 3.0536 32218TIP3 H253229 8.578 10.761 2.683 1.4147 1.8742 0.7714 32219TIP3 OH253230 3.925 8.181 10.168 0.6361 -0.3053 0.3294 32219TIP3 H153231 3.855 8.192 10.232 1.4162 -2.1135 1.5722 32219TIP3 H253232 4.006 8.186 10.219 1.3063 -1.1619 -0.6031 32220TIP3 OH253233 11.070 5.422 13.497 0.5153 0.0450 0.2092 32220TIP3 H153234 11.030 5.336 13.510 -0.2898 0.2714 -0.6458 32220TIP3 H253235 11.110 5.418 13.410 -0.6289 0.9187 -0.3902 32221TIP3 OH253236 10.850 10.662 1.155 -0.7236 -0.3053 -0.0615 32221TIP3 H153237 10.851 10.571 1.125 -0.3512 -0.6998 1.0646 32221TIP3 H253238 10.922 10.704 1.108 0.4374 -1.1337 0.9073 32222TIP3 OH253239 8.315 6.985 3.136 0.9441 -0.1879 -0.0443 32222TIP3 H153240 8.340 6.981 3.229 1.3868 -1.2859 -0.1914 32222TIP3 H253241 8.359 6.910 3.097 -1.0549 -1.0702 -0.7142 32223TIP3 OH253242 8.982 8.304 10.865 0.2525 0.0632 -0.6834 32223TIP3 H153243 9.031 8.224 10.846 -0.8140 -0.6034 -0.7101 32223TIP3 H253244 8.915 8.307 10.797 -1.2558 -0.3556 0.7361 32224TIP3 OH253245 1.306 0.208 2.570 -0.1202 0.0636 -0.4740 32224TIP3 H153246 1.357 0.212 2.651 1.1592 -2.6638 -1.0218 32224TIP3 H253247 1.235 0.147 2.588 -0.6731 0.5347 -0.9975 32225TIP3 OH253248 1.054 0.666 9.162 -0.0813 -0.0249 -0.3581 32225TIP3 H153249 1.119 0.677 9.231 -1.3326 -0.0033 0.8644 32225TIP3 H253250 1.053 0.750 9.117 0.1709 0.2531 0.1420 32226TIP3 OH253251 0.847 6.278 13.459 0.3742 -0.5166 0.7339 32226TIP3 H153252 0.905 6.344 13.499 -1.1387 0.9928 0.5517 32226TIP3 H253253 0.826 6.314 13.373 0.6799 -1.9792 0.0273 32227TIP3 OH253254 7.775 10.354 1.552 -0.2350 -0.8241 0.2628 32227TIP3 H153255 7.828 10.303 1.613 -0.8974 -1.5499 0.2451 32227TIP3 H253256 7.832 10.371 1.477 0.4895 -0.1742 0.9472 32228TIP3 OH253257 0.549 6.368 1.382 -0.2730 0.2818 0.1647 32228TIP3 H153258 0.564 6.437 1.318 0.7613 -0.0801 -0.0076 32228TIP3 H253259 0.454 6.360 1.388 -0.3808 0.6678 -0.9301 32229TIP3 OH253260 0.634 0.138 1.605 0.2676 0.2554 0.3576 32229TIP3 H153261 0.541 0.153 1.617 0.3296 -0.2880 1.6811 32229TIP3 H253262 0.672 0.226 1.601 -0.2856 0.4751 -0.1755 32230TIP3 OH253263 4.640 3.456 2.178 -0.2797 -0.2520 -0.4325 32230TIP3 H153264 4.619 3.504 2.097 -1.0507 3.0928 1.5685 32230TIP3 H253265 4.554 3.435 2.216 0.0092 -3.7414 -1.3437 32231TIP3 OH253266 2.134 7.161 3.257 0.6128 -0.6870 0.0534 32231TIP3 H153267 2.049 7.121 3.275 0.7252 -1.2385 -0.5871 32231TIP3 H253268 2.163 7.197 3.341 -0.9325 0.8488 -0.0158 32232TIP3 OH253269 7.302 7.594 12.860 -0.0500 0.1973 0.6684 32232TIP3 H153270 7.240 7.665 12.876 -2.0369 -1.6462 1.6313 32232TIP3 H253271 7.307 7.548 12.943 0.0468 -1.6225 -0.3080 32233TIP3 OH253272 1.677 9.741 0.964 -0.4485 -0.1471 -0.4512 32233TIP3 H153273 1.753 9.718 1.017 -1.4723 -1.7243 0.4049 32233TIP3 H253274 1.664 9.834 0.979 0.3004 -0.2158 0.7090 32234TIP3 OH253275 3.593 6.858 1.246 -0.2118 0.1727 -0.4458 32234TIP3 H153276 3.543 6.938 1.263 -1.3150 -0.3431 -1.1028 32234TIP3 H253277 3.669 6.864 1.304 -1.1201 0.9196 0.7142 32235TIP3 OH253278 5.610 8.612 5.013 0.2641 -0.2863 0.1099 32235TIP3 H153279 5.653 8.642 5.093 1.2766 0.2100 -0.6028 32235TIP3 H253280 5.526 8.659 5.012 1.3811 1.7935 -0.4732 32236TIP3 OH253281 4.208 2.616 13.149 -0.0455 -0.1882 0.5391 32236TIP3 H153282 4.191 2.526 13.120 1.9200 -0.2752 -0.5128 32236TIP3 H253283 4.282 2.608 13.209 -0.9889 0.5690 1.8599 32237TIP3 OH253284 9.194 0.557 0.364 0.0740 0.0349 0.0010 32237TIP3 H153285 9.147 0.535 0.444 0.1321 -0.5445 -0.1202 32237TIP3 H253286 9.132 0.538 0.294 0.4118 -0.5540 -0.1477 32238TIP3 OH253287 10.455 6.024 0.980 -0.1825 0.4515 0.0582 32238TIP3 H153288 10.405 6.081 0.921 -0.4758 -0.4018 -0.5225 32238TIP3 H253289 10.547 6.044 0.961 -0.1902 3.2146 2.2459 32239TIP3 OH253290 9.195 8.986 3.341 -0.1035 0.1100 -0.7576 32239TIP3 H153291 9.267 9.045 3.364 0.6299 -0.0772 -2.4129 32239TIP3 H253292 9.157 8.961 3.425 0.8895 1.2885 0.0888 32240TIP3 OH253293 8.245 8.232 2.656 0.3577 0.0609 0.0298 32240TIP3 H153294 8.157 8.204 2.630 1.7565 -3.4373 -1.5688 32240TIP3 H253295 8.272 8.292 2.587 -0.6514 1.0704 0.4678 32241TIP3 OH253296 10.933 5.835 2.283 0.0038 -0.0161 -0.1315 32241TIP3 H153297 10.928 5.741 2.302 -0.1795 -0.0118 -0.1624 32241TIP3 H253298 11.003 5.866 2.340 -0.5415 -0.0044 0.5511 32242TIP3 OH253299 7.947 3.638 11.259 0.4905 -0.5442 0.1396 32242TIP3 H153300 7.872 3.696 11.271 1.7935 1.1268 0.6706 32242TIP3 H253301 7.954 3.590 11.342 1.0711 0.6703 0.8336 32243TIP3 OH253302 8.982 1.651 0.947 0.2039 0.2548 0.4885 32243TIP3 H153303 8.907 1.711 0.953 0.0127 0.2481 -1.2861 32243TIP3 H253304 8.943 1.564 0.948 0.3599 0.1899 1.5290 32244TIP3 OH253305 5.185 7.596 9.037 -0.2163 -0.1082 -0.7286 32244TIP3 H153306 5.108 7.625 9.086 -0.2059 -0.0440 -0.7494 32244TIP3 H253307 5.150 7.543 8.966 -0.2204 -0.3553 -0.5458 32245TIP3 OH253308 11.146 0.834 1.725 -0.2154 0.1697 -0.1463 32245TIP3 H153309 11.118 0.922 1.751 -0.9240 0.2386 -1.1149 32245TIP3 H253310 11.081 0.806 1.661 0.3141 -0.8516 -0.2520 32246TIP3 OH253311 0.643 1.825 5.285 0.2448 0.0686 0.1400 32246TIP3 H153312 0.733 1.858 5.281 0.5902 -0.7054 1.3381 32246TIP3 H253313 0.612 1.830 5.194 2.0999 -1.3109 -0.6303 32247TIP3 OH253314 5.747 6.947 12.935 -0.8066 0.0157 0.2641 32247TIP3 H153315 5.654 6.943 12.957 -0.7679 0.9584 0.6451 32247TIP3 H253316 5.789 6.891 12.999 -1.0248 0.3196 0.6848 32248TIP3 OH253317 9.957 10.457 4.026 0.2356 -0.0636 -0.3407 32248TIP3 H153318 10.020 10.445 4.097 0.9483 -1.1391 -1.1205 32248TIP3 H253319 9.932 10.368 4.001 -0.7771 0.3239 -0.7727 32249TIP3 OH253320 0.549 2.905 4.364 -0.4402 0.2690 0.4987 32249TIP3 H153321 0.482 2.837 4.373 -0.7025 0.4814 0.1681 32249TIP3 H253322 0.514 2.980 4.410 0.0396 0.0525 1.2313 32250TIP3 OH253323 3.224 9.160 2.094 0.3224 0.1720 -0.2913 32250TIP3 H153324 3.170 9.238 2.083 -0.0684 0.0527 0.6808 32250TIP3 H253325 3.195 9.100 2.025 -0.0794 0.5020 -0.4109 32251TIP3 OH253326 4.242 6.515 4.431 0.1679 -0.1687 -0.0679 32251TIP3 H153327 4.276 6.443 4.486 -0.3645 -0.1263 0.3228 32251TIP3 H253328 4.184 6.564 4.489 1.7281 1.5389 0.1597 32252TIP3 OH253329 0.381 6.368 12.192 -0.0235 0.3674 1.0066 32252TIP3 H153330 0.455 6.396 12.138 -0.1930 -0.5177 0.2966 32252TIP3 H253331 0.317 6.334 12.130 1.0012 -3.5939 1.8015 32253TIP3 OH253332 10.338 8.387 10.269 0.4667 -0.4062 0.1782 32253TIP3 H153333 10.267 8.374 10.332 2.2156 -0.2586 2.3264 32253TIP3 H253334 10.415 8.402 10.324 1.9924 0.3755 -2.0561 32254TIP3 OH253335 10.533 2.798 1.051 -0.1932 -0.0175 -0.2611 32254TIP3 H153336 10.595 2.857 1.007 0.7740 0.2447 1.3680 32254TIP3 H253337 10.448 2.839 1.037 0.2252 0.6541 -0.9382 32255TIP3 OH253338 10.782 0.645 2.051 0.0189 -0.2977 -0.2135 32255TIP3 H153339 10.864 0.667 2.008 -1.0470 1.8421 -1.2979 32255TIP3 H253340 10.808 0.597 2.130 2.3176 0.8323 -0.2203 32256TIP3 OH253341 8.480 9.243 10.902 -0.3826 -0.3202 0.1462 32256TIP3 H153342 8.544 9.255 10.832 -1.2563 0.1979 -0.5902 32256TIP3 H253343 8.431 9.165 10.877 -0.1110 -0.6679 0.6648 32257TIP3 OH253344 9.546 7.423 4.341 0.2625 0.2590 -0.1201 32257TIP3 H153345 9.587 7.338 4.360 -0.3246 0.5507 2.9030 32257TIP3 H253346 9.614 7.487 4.361 0.1419 0.5765 -0.7078 32258TIP3 OH253347 2.089 4.884 1.570 0.4584 -0.4059 0.3156 32258TIP3 H153348 2.163 4.923 1.616 0.2904 1.7036 -1.0701 32258TIP3 H253349 2.114 4.792 1.557 1.1140 -0.7224 3.2269 32259TIP3 OH253350 4.487 10.390 2.353 0.0010 0.3702 0.4666 32259TIP3 H153351 4.568 10.338 2.352 1.1139 1.8863 -2.6920 32259TIP3 H253352 4.422 10.332 2.314 0.5452 0.3839 -0.4963 32260TIP3 OH253353 10.821 4.516 3.188 0.2213 -0.2160 0.4929 32260TIP3 H153354 10.821 4.608 3.217 0.7857 -0.3263 0.8528 32260TIP3 H253355 10.760 4.515 3.114 -0.2352 0.3316 0.8488 32261TIP3 OH253356 7.044 11.441 9.739 0.6998 -0.4942 0.3016 32261TIP3 H153357 7.043 11.422 9.645 2.2689 0.8876 -0.0494 32261TIP3 H253358 6.984 11.515 9.749 -0.0469 -1.1139 0.5408 32262TIP3 OH253359 2.169 7.633 12.600 -0.4145 0.5488 0.2223 32262TIP3 H153360 2.139 7.688 12.528 -1.4341 0.3059 0.4407 32262TIP3 H253361 2.197 7.695 12.668 1.0831 0.7782 -0.5694 32263TIP3 OH253362 5.036 9.191 0.712 -0.6709 0.1908 0.1548 32263TIP3 H153363 4.946 9.186 0.679 -0.7425 -2.7693 0.5103 32263TIP3 H253364 5.090 9.158 0.640 -0.2498 -0.9441 0.9472 32264TIP3 OH253365 1.745 8.980 4.438 0.3180 0.0826 -0.4171 32264TIP3 H153366 1.654 8.991 4.410 -0.1355 -0.2234 0.8989 32264TIP3 H253367 1.794 9.040 4.382 -0.5785 -0.3255 -1.6894 32265TIP3 OH253368 7.719 10.346 11.817 0.8640 -0.1472 0.5706 32265TIP3 H153369 7.710 10.315 11.727 3.1844 -0.5649 0.4040 32265TIP3 H253370 7.683 10.435 11.815 -1.4359 -1.0397 -0.1146 32266TIP3 OH253371 6.943 1.796 11.972 0.6357 -0.4690 -0.0367 32266TIP3 H153372 6.898 1.723 11.929 -0.2821 0.1310 -0.1122 32266TIP3 H253373 6.996 1.836 11.904 0.3087 -0.4169 -0.2653 32267TIP3 OH253374 8.091 7.062 4.455 -0.3496 0.3552 0.0540 32267TIP3 H153375 8.120 7.135 4.510 1.2635 0.6886 -1.1422 32267TIP3 H253376 8.090 7.098 4.366 -0.5384 -0.8029 -0.4310 32268TIP3 OH253377 9.884 11.134 3.924 0.0193 0.6055 0.0714 32268TIP3 H153378 9.848 11.124 3.836 0.3951 1.3798 -0.1705 32268TIP3 H253379 9.839 11.066 3.975 -0.3101 0.2477 -0.6744 32269TIP3 OH253380 3.417 2.820 10.978 0.6396 -0.0309 -0.1968 32269TIP3 H153381 3.455 2.876 10.910 2.0703 -0.6782 0.0212 32269TIP3 H253382 3.440 2.731 10.951 0.6578 -0.3375 0.7905 32270TIP3 OH253383 5.235 7.957 1.891 0.0257 -0.2742 0.4257 32270TIP3 H153384 5.148 7.918 1.885 0.3249 -0.8004 -0.6069 32270TIP3 H253385 5.232 8.031 1.830 0.7297 -1.1217 -0.6522 32271TIP3 OH253386 0.033 4.166 5.308 -0.1571 -0.4061 -0.7872 32271TIP3 H153387 0.077 4.089 5.271 1.3468 -0.5518 1.1225 32271TIP3 H253388 0.078 4.241 5.269 1.7404 -0.5550 0.9693 32272TIP3 OH253389 10.474 8.670 0.323 -0.2057 -0.2519 -0.5852 32272TIP3 H153390 10.542 8.673 0.391 -1.6980 0.8302 0.9529 32272TIP3 H253391 10.522 8.669 0.241 1.6934 -1.6860 0.4587 32273TIP3 OH253392 7.179 9.787 2.524 0.1249 -0.0978 -0.1703 32273TIP3 H153393 7.243 9.857 2.536 -1.1374 1.3316 -1.4248 32273TIP3 H253394 7.126 9.790 2.603 -0.0085 0.4784 -0.2740 32274TIP3 OH253395 3.744 9.898 10.690 -0.5360 -0.6442 -0.0276 32274TIP3 H153396 3.824 9.905 10.637 -0.2668 0.4182 0.4841 32274TIP3 H253397 3.693 9.975 10.666 -0.7681 -0.5770 0.6671 32275TIP3 OH253398 7.407 0.959 10.729 0.3447 -0.2263 -0.7537 32275TIP3 H153399 7.449 0.987 10.648 -1.5325 -0.7558 -1.9897 32275TIP3 H253400 7.377 1.040 10.771 1.3748 0.0529 -0.5317 32276TIP3 OH253401 0.802 4.758 3.245 0.3326 -0.0890 0.1679 32276TIP3 H153402 0.749 4.747 3.324 -0.6583 -0.8994 -0.5811 32276TIP3 H253403 0.853 4.838 3.261 -1.5255 1.0574 0.7120 32277TIP3 OH253404 0.280 3.390 2.290 -0.2599 0.1298 -0.8174 32277TIP3 H153405 0.356 3.332 2.298 -0.5018 -0.0922 0.0097 32277TIP3 H253406 0.255 3.410 2.380 -2.1122 -1.0344 -1.0111 32278TIP3 OH253407 6.694 10.237 4.286 -0.2535 0.1419 -0.0114 32278TIP3 H153408 6.642 10.280 4.354 0.2722 2.0394 -0.7192 32278TIP3 H253409 6.696 10.145 4.311 -1.9389 0.4175 1.3072 32279TIP3 OH253410 6.554 11.402 10.615 0.2516 0.1684 0.4809 32279TIP3 H153411 6.602 11.467 10.665 0.6405 0.1789 0.0995 32279TIP3 H253412 6.489 11.367 10.676 0.1929 0.7488 0.7496 32280TIP3 OH253413 8.701 6.695 10.089 -0.2568 0.1136 -0.0174 32280TIP3 H153414 8.672 6.784 10.108 1.3737 0.7295 -0.2317 32280TIP3 H253415 8.624 6.640 10.105 -1.0012 1.4318 1.1237 32281TIP3 OH253416 3.973 10.093 12.624 0.1311 0.1554 0.2283 32281TIP3 H153417 3.989 10.059 12.536 0.5768 2.3382 -0.5779 32281TIP3 H253418 3.958 10.014 12.677 -1.0712 -1.1844 -1.9419 32282TIP3 OH253419 10.356 8.273 3.648 -0.0511 -0.3360 0.1321 32282TIP3 H153420 10.307 8.309 3.574 2.1053 0.1758 -1.1213 32282TIP3 H253421 10.380 8.185 3.619 0.7958 -0.1345 0.2044 32283TIP3 OH253422 9.188 10.419 1.830 -0.0098 -0.1236 -0.1687 32283TIP3 H153423 9.238 10.488 1.873 -0.5655 1.3869 -1.8071 32283TIP3 H253424 9.254 10.356 1.802 0.7682 0.7534 -0.3715 32284TIP3 OH253425 2.857 10.278 11.719 -0.1163 -0.1477 -0.0901 32284TIP3 H153426 2.809 10.234 11.648 -1.7631 0.3827 0.6307 32284TIP3 H253427 2.813 10.363 11.727 -0.0255 -0.2318 1.6175 32285TIP3 OH253428 3.513 2.029 3.642 -0.7064 0.0711 0.0696 32285TIP3 H153429 3.460 2.093 3.689 -1.4814 -0.7227 0.3138 32285TIP3 H253430 3.603 2.050 3.666 -0.8066 1.9594 -0.9763 32286TIP3 OH253431 8.389 10.092 2.482 1.0101 -0.3895 0.0817 32286TIP3 H153432 8.451 10.159 2.453 -0.4100 1.1588 0.4453 32286TIP3 H253433 8.368 10.115 2.573 -0.8107 -0.2621 -0.3192 32287TIP3 OH253434 9.959 8.550 3.395 0.6244 -0.1647 0.0523 32287TIP3 H153435 9.937 8.607 3.321 -0.0466 1.4294 1.4025 32287TIP3 H253436 10.055 8.548 3.397 0.6786 1.4062 0.2779 32288TIP3 OH253437 11.559 11.618 3.600 0.7204 0.3457 0.5058 32288TIP3 H153438 11.605 11.608 3.517 0.8659 0.1991 0.6035 32288TIP3 H253439 11.467 11.602 3.579 0.4272 2.4489 -0.0650 32289TIP3 OH253440 9.414 5.707 4.466 0.5229 -0.7725 -0.3158 32289TIP3 H153441 9.421 5.758 4.385 1.9688 0.0475 0.2845 32289TIP3 H253442 9.482 5.640 4.458 0.1211 -1.2133 -0.1199 32290TIP3 OH253443 2.227 2.454 0.794 0.0906 -0.1626 -0.3847 32290TIP3 H153444 2.255 2.367 0.765 -1.1242 -0.4668 -0.7068 32290TIP3 H253445 2.265 2.463 0.881 2.6208 0.1870 -1.4439 32291TIP3 OH253446 0.334 2.919 13.398 0.0351 0.4039 0.1993 32291TIP3 H153447 0.248 2.960 13.389 -0.8474 -1.1161 1.3225 32291TIP3 H253448 0.380 2.942 13.317 -0.7451 2.7283 0.3467 32292TIP3 OH253449 1.918 8.995 13.193 0.1714 -0.1624 -0.2119 32292TIP3 H153450 1.945 8.932 13.126 0.0537 -2.0213 1.4006 32292TIP3 H253451 1.879 9.067 13.144 -1.8992 -2.4122 -2.1021 32293TIP3 OH253452 7.062 9.841 1.562 0.3239 -0.0146 -0.2304 32293TIP3 H153453 7.042 9.934 1.559 0.5204 0.0097 -1.9545 32293TIP3 H253454 7.073 9.821 1.655 1.0264 1.8267 0.1076 32294TIP3 OH253455 10.552 8.968 2.590 0.1493 0.2155 -0.0806 32294TIP3 H153456 10.555 8.880 2.628 -1.8366 1.0049 2.1618 32294TIP3 H253457 10.497 8.958 2.511 0.9308 -0.7252 -0.5330 32295TIP3 OH253458 11.349 11.586 0.709 0.2270 0.1321 -0.7816 32295TIP3 H153459 11.416 11.612 0.646 -1.0634 -1.0274 -2.7339 32295TIP3 H253460 11.288 11.532 0.659 -2.0977 0.9646 0.9402 32296TIP3 OH253461 5.237 9.411 1.747 -0.0228 -0.0968 -0.1781 32296TIP3 H153462 5.282 9.437 1.666 0.2911 1.1776 0.3846 32296TIP3 H253463 5.249 9.317 1.751 2.5046 0.1564 -0.1370 32297TIP3 OH253464 0.797 9.121 1.740 -0.4806 -0.7073 -0.3098 32297TIP3 H153465 0.711 9.078 1.743 -0.5011 -0.7108 -0.7927 32297TIP3 H253466 0.797 9.183 1.812 -0.2234 -1.9575 0.7950 32298TIP3 OH253467 2.597 10.600 3.857 0.5027 -0.1235 -0.2799 32298TIP3 H153468 2.533 10.570 3.921 -0.2174 -0.6653 -1.2331 32298TIP3 H253469 2.673 10.545 3.872 0.4937 0.0276 0.3727 32299TIP3 OH253470 8.039 7.270 11.306 0.2429 0.3066 -0.1026 32299TIP3 H153471 7.985 7.211 11.254 0.1368 0.3292 -0.0172 32299TIP3 H253472 8.081 7.213 11.370 1.1186 0.1215 -0.8088 32300TIP3 OH253473 7.696 6.423 4.157 -0.2175 -0.2250 0.2710 32300TIP3 H153474 7.789 6.423 4.138 0.3646 -2.4411 2.5378 32300TIP3 H253475 7.690 6.444 4.250 -1.7634 -2.0209 0.6539 32301TIP3 OH253476 9.618 9.796 2.826 -0.5311 -0.1244 0.3579 32301TIP3 H153477 9.624 9.710 2.867 -3.0789 0.4726 2.2940 32301TIP3 H253478 9.614 9.778 2.732 0.8591 -1.9208 0.5809 32302TIP3 OH253479 11.248 8.381 12.578 0.5565 -0.1347 0.1557 32302TIP3 H153480 11.293 8.421 12.504 2.0456 -1.0347 0.5361 32302TIP3 H253481 11.316 8.334 12.626 -0.8312 -1.8808 0.5610 32303TIP3 OH253482 0.189 2.453 10.708 0.3984 0.6766 -0.3603 32303TIP3 H153483 0.102 2.487 10.687 0.1462 0.0520 -0.3387 32303TIP3 H253484 0.181 2.358 10.697 1.4243 0.7066 -1.6328 32304TIP3 OH253485 10.380 8.900 0.707 -0.5386 0.6557 -0.7522 32304TIP3 H153486 10.455 8.844 0.730 -1.2719 0.5015 1.5318 32304TIP3 H253487 10.406 8.941 0.625 2.7309 1.7529 0.6407 32305TIP3 OH253488 0.759 11.649 2.598 0.3836 0.0029 0.4567 32305TIP3 H153489 0.849 11.644 2.564 0.3182 0.0878 0.2713 32305TIP3 H253490 0.755 11.580 2.665 0.4130 -0.3807 0.0666 32306TIP3 OH253491 2.514 3.575 3.843 -0.6011 -0.5500 0.3991 32306TIP3 H153492 2.429 3.614 3.861 -2.0816 -2.2393 -2.2861 32306TIP3 H253493 2.532 3.597 3.752 2.9135 1.4459 1.3644 32307TIP3 OH253494 4.898 2.096 0.762 0.5067 -0.0461 -0.3931 32307TIP3 H153495 4.889 2.098 0.667 2.1603 -1.9006 -0.6558 32307TIP3 H253496 4.807 2.094 0.794 -0.0916 -1.1276 -2.0141 32308TIP3 OH253497 8.552 4.352 1.020 0.5436 0.7283 -0.2226 32308TIP3 H153498 8.542 4.435 1.067 -1.7613 1.0398 -1.1210 32308TIP3 H253499 8.471 4.343 0.970 1.6978 -0.9812 -1.9277 32309TIP3 OH253500 9.137 6.601 13.468 0.0182 0.1631 -0.5846 32309TIP3 H153501 9.206 6.656 13.431 -0.1767 0.7744 -0.0407 32309TIP3 H253502 9.103 6.650 13.542 -1.1024 -0.0676 -0.9182 32310TIP3 OH253503 7.763 0.798 0.428 0.2682 -0.3030 -0.1443 32310TIP3 H153504 7.734 0.708 0.442 -0.5624 0.0958 0.8428 32310TIP3 H253505 7.684 0.851 0.440 1.2403 0.7716 2.0220 32311TIP3 OH253506 5.271 5.458 3.147 -0.5192 -0.1024 -0.1336 32311TIP3 H153507 5.186 5.424 3.121 -0.0114 -1.2854 -0.2852 32311TIP3 H253508 5.315 5.479 3.064 0.8521 -3.2746 -0.3444 32312TIP3 OH253509 10.112 0.187 3.534 -0.0531 -0.2640 0.4582 32312TIP3 H153510 10.039 0.186 3.596 -0.0850 -0.8841 0.4140 32312TIP3 H253511 10.081 0.241 3.461 0.1932 0.9506 1.2199 32313TIP3 OH253512 7.773 11.225 1.959 0.3795 0.1395 0.6304 32313TIP3 H153513 7.836 11.158 1.933 0.6339 0.6536 -0.0967 32313TIP3 H253514 7.689 11.180 1.960 0.6382 -0.3533 0.8267 32314TIP3 OH253515 10.506 10.938 4.741 -0.0043 0.0443 -0.5910 32314TIP3 H153516 10.539 11.019 4.702 -0.5293 -0.2866 -1.7735 32314TIP3 H253517 10.585 10.889 4.765 0.4139 2.0852 2.8919 32315TIP3 OH253518 7.339 11.322 2.507 0.0747 0.0220 -0.4138 32315TIP3 H153519 7.321 11.300 2.598 -0.1691 0.8133 -0.2597 32315TIP3 H253520 7.417 11.272 2.485 2.4227 2.5408 1.4020 32316TIP3 OH253521 4.580 7.105 0.070 -0.4286 -0.5749 -0.2026 32316TIP3 H153522 4.637 7.107 0.148 -1.5810 0.7016 0.6533 32316TIP3 H253523 4.602 7.023 0.027 3.8526 0.8722 -1.2931 32317TIP3 OH253524 4.201 2.481 1.178 0.6665 -0.0811 0.0881 32317TIP3 H153525 4.187 2.387 1.167 3.0799 -0.2523 -2.6079 32317TIP3 H253526 4.295 2.490 1.195 0.4927 1.8690 0.2947 32318TIP3 OH253527 3.756 5.889 3.340 0.1385 0.0216 0.4159 32318TIP3 H153528 3.775 5.941 3.262 1.2862 0.3640 0.9115 32318TIP3 H253529 3.749 5.799 3.307 -2.5599 0.4866 -0.5624 32319TIP3 OH253530 10.000 6.203 3.737 -0.0821 -0.7760 -0.3104 32319TIP3 H153531 10.050 6.140 3.685 0.5331 -1.4044 0.9796 32319TIP3 H253532 10.066 6.264 3.771 -0.5708 0.0987 -0.8900 32320TIP3 OH253533 1.098 4.037 3.787 -0.0038 0.1130 -0.0995 32320TIP3 H153534 1.013 3.993 3.786 0.0483 0.0017 -1.1749 32320TIP3 H253535 1.128 4.033 3.696 0.7633 0.9017 0.1031 32321TIP3 OH253536 5.841 7.799 3.031 0.3971 -0.1466 -0.2038 32321TIP3 H153537 5.763 7.753 3.061 2.1788 -3.1254 0.2914 32321TIP3 H253538 5.846 7.780 2.937 -0.0869 1.1302 -0.5171 32322TIP3 OH253539 5.281 10.589 0.262 0.0529 0.3055 -0.0275 32322TIP3 H153540 5.331 10.536 0.324 -0.1256 1.3993 1.0991 32322TIP3 H253541 5.301 10.679 0.287 -2.5936 0.7977 0.6110 32323TIP3 OH253542 2.508 3.595 2.400 0.2639 0.0332 -0.6289 32323TIP3 H153543 2.600 3.570 2.391 0.0874 -1.8097 1.5669 32323TIP3 H253544 2.510 3.681 2.442 0.9922 0.0077 -0.6051 32324TIP3 OH253545 9.132 6.073 4.194 -0.4563 0.2697 -0.0910 32324TIP3 H153546 9.150 6.154 4.147 2.1707 -0.8315 -1.1764 32324TIP3 H253547 9.094 6.015 4.128 -1.1619 0.2166 0.3589 32325TIP3 OH253548 5.761 9.067 5.482 -0.1155 -0.0074 0.4921 32325TIP3 H153549 5.793 9.092 5.569 1.2098 1.6090 -0.3830 32325TIP3 H253550 5.768 8.972 5.480 -0.8108 -0.1323 2.3738 32326TIP3 OH253551 9.425 7.609 1.028 -0.1390 -0.7014 0.0324 32326TIP3 H153552 9.456 7.667 0.958 1.3647 -0.4903 0.8221 32326TIP3 H253553 9.432 7.662 1.108 0.6342 -1.7249 0.6747 32327TIP3 OH253554 0.950 5.048 0.832 -0.0874 0.6975 0.2508 32327TIP3 H153555 0.856 5.045 0.815 -0.4902 -2.1155 2.3260 32327TIP3 H253556 0.961 5.123 0.891 -1.5016 -0.3628 1.9793 32328TIP3 OH253557 9.654 11.028 13.241 0.0972 -0.4460 0.1359 32328TIP3 H153558 9.712 10.956 13.217 1.4167 1.0461 -1.3675 32328TIP3 H253559 9.711 11.094 13.281 -0.6982 0.6245 -0.4192 32329TIP3 OH253560 10.116 9.194 2.919 -0.0577 0.5452 -0.0720 32329TIP3 H153561 10.152 9.221 3.003 0.6165 0.9388 -0.4752 32329TIP3 H253562 10.174 9.234 2.854 1.8449 -2.8331 -0.7364 32330TIP3 OH253563 5.692 10.881 10.535 -0.4508 0.7488 -0.1082 32330TIP3 H153564 5.696 10.869 10.629 0.3821 -0.2519 -0.2621 32330TIP3 H253565 5.680 10.976 10.523 0.2547 0.9843 0.9764 32331TIP3 OH253566 11.416 8.740 10.646 0.0071 0.3869 0.0361 32331TIP3 H153567 11.450 8.708 10.563 -1.2656 1.1197 -0.7909 32331TIP3 H253568 11.383 8.662 10.690 -1.2343 0.2633 -1.0773 32332TIP3 OH253569 1.787 10.571 3.694 -0.1528 -0.0345 -1.0104 32332TIP3 H153570 1.870 10.534 3.725 0.6971 0.7804 -2.2305 32332TIP3 H253571 1.775 10.650 3.746 -1.2056 -1.1662 0.5467 32333TIP3 OH253572 8.341 11.200 3.607 0.4563 -0.1392 0.1024 32333TIP3 H153573 8.374 11.288 3.587 2.1568 -0.7486 0.1172 32333TIP3 H253574 8.303 11.170 3.525 1.5299 -0.0883 -0.4308 32334TIP3 OH253575 10.819 8.167 9.855 0.5819 -0.4568 -0.0208 32334TIP3 H153576 10.822 8.247 9.908 1.0934 -1.2540 1.1928 32334TIP3 H253577 10.782 8.101 9.913 2.2460 -1.6491 -0.2440 32335TIP3 OH253578 1.123 6.987 0.503 0.0746 -0.1253 -0.3312 32335TIP3 H153579 1.155 7.041 0.575 -1.1028 0.6607 -0.3743 32335TIP3 H253580 1.028 6.990 0.511 -0.0443 -0.8872 -1.2958 32336TIP3 OH253581 1.998 7.385 2.719 0.2333 -0.1863 -0.2984 32336TIP3 H153582 1.952 7.439 2.655 -1.6340 -0.9792 0.3297 32336TIP3 H253583 1.984 7.430 2.802 1.9493 0.3852 -0.2606 32337TIP3 OH253584 9.726 0.077 4.580 0.1773 0.0520 0.4136 32337TIP3 H153585 9.808 0.029 4.575 0.8590 1.2354 -0.0907 32337TIP3 H253586 9.722 0.128 4.499 0.1091 1.8226 1.4721 32338TIP3 OH253587 8.939 0.812 1.692 -0.5107 0.3005 -0.2838 32338TIP3 H153588 8.848 0.784 1.679 -1.1826 1.5724 1.3195 32338TIP3 H253589 8.931 0.905 1.713 1.2444 0.6063 -0.8768 32339TIP3 OH253590 8.511 0.101 3.117 -0.4297 0.1263 0.3183 32339TIP3 H153591 8.526 0.192 3.090 0.4920 -0.0927 0.0866 32339TIP3 H253592 8.440 0.071 3.059 1.1686 -0.1818 -1.6003 32340TIP3 OH253593 11.587 11.049 0.422 -0.1524 -0.0344 0.2921 32340TIP3 H153594 11.558 11.113 0.488 0.1430 -1.1690 1.5539 32340TIP3 H253595 11.670 11.016 0.455 0.1418 -0.4342 -0.8052 32341TIP3 OH253596 0.555 10.437 3.059 0.2937 0.3877 0.3962 32341TIP3 H153597 0.579 10.377 2.988 1.3831 1.5118 -0.2229 32341TIP3 H253598 0.592 10.397 3.137 -2.2647 -1.7053 0.6936 32342TIP3 OH253599 6.746 5.337 9.880 0.4646 0.0182 0.2847 32342TIP3 H153600 6.834 5.368 9.860 0.8113 -0.8556 0.4202 32342TIP3 H253601 6.729 5.269 9.815 -0.0534 0.0881 0.3447 32343TIP3 OH253602 10.389 3.571 2.045 0.1112 0.3740 0.9679 32343TIP3 H153603 10.415 3.511 1.976 -0.4591 1.6546 -0.4142 32343TIP3 H253604 10.295 3.555 2.058 0.4466 -0.6946 2.3426 32344TIP3 OH253605 2.888 7.387 4.183 -0.2275 -0.4556 0.3505 32344TIP3 H153606 2.944 7.397 4.260 1.1308 -0.3008 -0.6174 32344TIP3 H253607 2.948 7.357 4.114 -1.6613 -1.9398 -0.3054 32345TIP3 OH253608 5.502 2.052 11.999 0.0430 0.2440 0.1038 32345TIP3 H153609 5.507 2.145 12.024 -1.8363 1.3054 -2.8572 32345TIP3 H253610 5.409 2.034 11.991 0.4124 -1.3019 -1.2531 32346TIP3 OH253611 5.675 2.369 1.639 0.1016 -0.4946 0.0845 32346TIP3 H153612 5.662 2.445 1.582 0.6391 0.1918 0.8556 32346TIP3 H253613 5.588 2.351 1.675 -0.5751 -1.8635 -2.0296 32347TIP3 OH253614 3.909 2.164 0.184 0.1740 0.0002 0.3728 32347TIP3 H153615 3.834 2.171 0.243 0.1685 1.6965 0.2040 32347TIP3 H253616 3.908 2.245 0.133 1.5786 -0.3573 -0.2853 32348TIP3 OH253617 11.152 7.658 2.757 -0.4526 0.9651 0.0449 32348TIP3 H153618 11.181 7.630 2.843 2.5618 3.1851 -0.0869 32348TIP3 H253619 11.113 7.745 2.771 -0.2262 1.2095 -0.7579 32349TIP3 OH253620 1.698 0.184 11.423 0.4166 0.4752 -0.2714 32349TIP3 H153621 1.645 0.127 11.368 -0.5076 0.2767 0.7806 32349TIP3 H253622 1.635 0.245 11.463 1.0738 0.7248 0.4172 32350TIP3 OH253623 0.819 2.467 5.221 0.6255 -0.1303 -0.1160 32350TIP3 H153624 0.909 2.499 5.210 1.2875 -2.2924 -1.6696 32350TIP3 H253625 0.821 2.379 5.184 -1.9785 -0.5275 0.5400 32351TIP3 OH253626 6.148 8.059 1.496 -0.1827 0.2254 -0.0124 32351TIP3 H153627 6.099 8.104 1.427 -0.3398 -1.8394 -1.3322 32351TIP3 H253628 6.239 8.063 1.468 -0.3396 -1.4141 -0.9016 32352TIP3 OH253629 1.895 1.511 3.111 0.8505 0.1422 0.1504 32352TIP3 H153630 1.801 1.527 3.105 0.4858 -1.6377 0.4675 32352TIP3 H253631 1.902 1.419 3.137 2.6738 0.5948 1.4323 32353TIP3 OH253632 0.683 6.041 10.093 -0.0237 -0.2155 0.4002 32353TIP3 H153633 0.740 6.088 10.154 -0.7810 2.2228 -0.6530 32353TIP3 H253634 0.742 5.999 10.031 0.6709 0.2822 0.7204 32354TIP3 OH253635 8.286 5.458 3.048 0.4487 0.3701 0.7905 32354TIP3 H153636 8.381 5.459 3.036 0.5333 4.0537 0.6845 32354TIP3 H253637 8.251 5.454 2.959 0.4123 -1.6612 0.8509 32355TIP3 OH253638 10.823 4.694 10.277 -1.1235 -0.2111 0.6121 32355TIP3 H153639 10.831 4.709 10.183 0.3782 0.3194 0.7881 32355TIP3 H253640 10.762 4.621 10.285 -0.1610 -1.2503 -0.8679 32356TIP3 OH253641 3.722 4.597 9.723 -0.4798 -0.4069 -0.3944 32356TIP3 H153642 3.633 4.562 9.722 -0.8309 0.4551 -0.3624 32356TIP3 H253643 3.733 4.638 9.637 -0.3705 0.0892 -0.1488 32357TIP3 OH253644 3.980 9.459 0.216 -0.1263 0.3551 0.9246 32357TIP3 H153645 4.015 9.373 0.240 0.1005 0.5456 1.2944 32357TIP3 H253646 3.897 9.440 0.173 0.6473 -0.1386 -0.4181 32358TIP3 OH253647 5.006 3.157 1.633 0.3581 -0.3504 -0.3313 32358TIP3 H153648 4.953 3.158 1.554 -0.2556 -0.2342 0.0698 32358TIP3 H253649 4.942 3.148 1.704 0.8602 0.0392 0.1759 32359TIP3 OH253650 11.643 10.086 4.137 -0.6435 0.0228 -0.4805 32359TIP3 H153651 11.566 10.043 4.175 -0.4980 -0.1663 -0.3965 32359TIP3 H253652 11.616 10.109 4.048 -0.2788 -1.5103 -1.0283 32360TIP3 OH253653 8.904 6.604 2.887 -0.1705 -0.0904 0.6147 32360TIP3 H153654 8.912 6.511 2.867 0.2360 0.5607 -2.9794 32360TIP3 H253655 8.995 6.633 2.898 0.0445 0.4204 -1.8717 32361TIP3 OH253656 8.481 7.266 11.362 0.4678 0.3295 0.5822 32361TIP3 H153657 8.514 7.269 11.272 -0.1676 0.8866 0.3591 32361TIP3 H253658 8.406 7.326 11.363 -0.8636 -1.2615 0.9539 32362TIP3 OH253659 4.208 10.867 12.035 -0.5180 0.2193 -0.0220 32362TIP3 H153660 4.118 10.839 12.052 -0.3480 -0.4013 -0.1111 32362TIP3 H253661 4.210 10.959 12.061 -0.9953 0.0456 0.6709 32363TIP3 OH253662 10.572 3.577 0.387 0.1985 -0.0081 -0.1231 32363TIP3 H153663 10.521 3.569 0.468 -1.6692 0.6379 -1.1549 32363TIP3 H253664 10.592 3.487 0.362 -0.2554 -0.2710 0.4332 32364TIP3 OH253665 5.245 8.057 4.606 0.1748 -0.3018 -0.5664 32364TIP3 H153666 5.196 8.140 4.602 0.1299 0.0503 3.2286 32364TIP3 H253667 5.327 8.076 4.560 -1.0825 0.7810 -2.5024 32365TIP3 OH253668 10.533 10.988 0.072 0.1597 -0.3214 -0.3457 32365TIP3 H153669 10.541 11.019 -0.018 1.6233 -0.0296 -0.1435 32365TIP3 H253670 10.603 10.923 0.081 -0.7563 -1.2601 0.2295 32366TIP3 OH253671 4.957 8.092 3.631 -0.0786 0.1997 0.5751 32366TIP3 H153672 4.946 8.020 3.569 0.6921 1.0720 -0.6379 32366TIP3 H253673 5.047 8.121 3.618 0.2193 0.2010 2.3849 32367TIP3 OH253674 0.031 2.511 0.450 -0.4199 -0.0042 -0.3082 32367TIP3 H153675 0.084 2.470 0.519 -0.9365 0.7384 0.5480 32367TIP3 H253676 0.081 2.496 0.370 0.6084 -0.1600 0.3428 32368TIP3 OH253677 8.977 2.492 3.770 -0.2965 0.0407 0.0538 32368TIP3 H153678 8.926 2.554 3.823 0.9780 0.4492 0.8339 32368TIP3 H253679 8.979 2.412 3.823 0.8034 0.3840 0.5526 32369TIP3 OH253680 4.214 11.415 1.499 0.7513 -1.0085 0.0258 32369TIP3 H153681 4.215 11.503 1.537 0.1419 -0.6246 -0.8291 32369TIP3 H253682 4.248 11.359 1.569 1.3455 -0.0758 0.5120 32370TIP3 OH253683 3.845 10.866 4.867 -0.1550 -0.1144 0.4175 32370TIP3 H153684 3.936 10.837 4.857 -0.1146 0.3597 -0.7427 32370TIP3 H253685 3.850 10.962 4.864 -0.8378 -0.0937 -1.2757 32371TIP3 OH253686 8.771 3.081 0.124 -0.9168 -0.0882 0.3186 32371TIP3 H153687 8.812 3.029 0.193 1.0910 -0.7176 -1.2622 32371TIP3 H253688 8.767 3.170 0.160 1.7986 -0.0154 0.6222 32372TIP3 OH253689 5.418 10.993 2.812 -0.1156 0.0544 0.2721 32372TIP3 H153690 5.452 10.988 2.901 0.5725 -1.2310 -0.0440 32372TIP3 H253691 5.489 10.961 2.757 -0.9198 -0.2186 -0.6430 32373TIP3 OH253692 8.128 10.098 0.690 -0.2932 0.4524 -0.1766 32373TIP3 H153693 8.205 10.069 0.642 -1.1645 -2.1910 -0.1296 32373TIP3 H253694 8.061 10.111 0.623 -1.5993 -3.5222 0.0765 32374TIP3 OH253695 1.526 7.640 1.083 0.3781 0.2674 -0.0531 32374TIP3 H153696 1.543 7.646 0.988 -0.9355 0.4960 -0.2867 32374TIP3 H253697 1.455 7.702 1.098 1.2649 0.9987 1.2817 32375TIP3 OH253698 1.361 10.933 3.475 -0.0870 0.0854 -0.3636 32375TIP3 H153699 1.440 10.971 3.513 -0.2099 -0.2494 0.2436 32375TIP3 H253700 1.391 10.891 3.393 0.6328 -1.2213 0.5252 32376TIP3 OH253701 4.006 3.784 0.359 -1.1406 0.4958 0.3189 32376TIP3 H153702 4.025 3.869 0.398 -0.6667 1.1325 -1.2204 32376TIP3 H253703 3.930 3.799 0.303 0.1748 0.4573 -1.5761 32377TIP3 OH253704 7.920 2.520 11.812 1.0009 0.1101 -0.0338 32377TIP3 H153705 7.900 2.601 11.857 0.8151 0.3953 -0.6112 32377TIP3 H253706 8.010 2.501 11.834 1.6999 1.5284 -1.4347 32378TIP3 OH253707 5.702 10.709 12.825 0.3292 0.2892 0.7560 32378TIP3 H153708 5.744 10.685 12.742 -3.5862 0.2521 -1.4218 32378TIP3 H253709 5.690 10.626 12.871 -1.4962 -0.3248 -0.7661 32379TIP3 OH253710 10.148 2.768 0.355 -0.0295 -0.5024 -0.3749 32379TIP3 H153711 10.197 2.691 0.385 1.2241 -0.4347 -2.0905 32379TIP3 H253712 10.191 2.793 0.273 -0.0530 2.3846 0.4046 32380TIP3 OH253713 1.747 6.458 2.167 -0.3891 -0.0930 -0.5226 32380TIP3 H153714 1.753 6.363 2.167 -0.9585 -0.1561 -1.9397 32380TIP3 H253715 1.748 6.483 2.260 -1.8325 -1.5786 -0.0731 32381TIP3 OH253716 2.306 8.705 5.004 0.4898 -0.0671 0.4226 32381TIP3 H153717 2.272 8.668 4.922 -1.1639 -0.4402 1.2404 32381TIP3 H253718 2.300 8.634 5.067 -2.2796 1.2903 1.8953 32382TIP3 OH253719 7.633 8.189 0.541 -0.0067 -0.0958 0.1518 32382TIP3 H153720 7.653 8.095 0.549 -2.2583 -0.4860 2.7444 32382TIP3 H253721 7.670 8.228 0.619 -0.7639 0.8103 0.0774 32383TIP3 OH253722 2.813 4.872 5.065 -0.3358 0.8504 -0.1938 32383TIP3 H153723 2.839 4.824 5.144 -0.5433 0.6045 -0.2709 32383TIP3 H253724 2.829 4.964 5.085 0.2049 0.7335 -0.0972 32384TIP3 OH253725 9.175 8.108 9.335 0.0345 0.4656 -0.6192 32384TIP3 H153726 9.209 8.086 9.422 0.5923 -1.3436 -1.2435 32384TIP3 H253727 9.151 8.023 9.296 -1.8531 1.3827 -1.5878 32385TIP3 OH253728 0.782 8.658 12.753 -0.4472 0.0733 0.2120 32385TIP3 H153729 0.710 8.641 12.815 -0.5791 0.9613 0.3209 32385TIP3 H253730 0.767 8.597 12.681 -2.3376 1.4004 -0.6014 32386TIP3 OH253731 10.002 0.229 13.003 0.2018 -0.3855 0.3782 32386TIP3 H153732 9.972 0.173 12.932 -1.0548 1.4775 -0.6591 32386TIP3 H253733 10.035 0.308 12.960 1.7382 -0.2089 1.7748 32387TIP3 OH253734 6.041 7.228 13.593 0.0677 -0.1529 -0.1927 32387TIP3 H153735 6.024 7.235 13.500 -2.3261 -0.3853 0.1583 32387TIP3 H253736 6.061 7.136 13.608 -0.4176 -0.2928 -0.3815 32388TIP3 OH253737 10.743 10.405 11.747 -0.0429 -0.5681 -0.5707 32388TIP3 H153738 10.789 10.338 11.696 -3.3288 -3.1437 -0.4749 32388TIP3 H253739 10.692 10.453 11.681 1.4042 1.2229 -0.4814 32389TIP3 OH253740 1.917 10.666 0.299 -0.2150 0.1470 0.0228 32389TIP3 H153741 1.946 10.603 0.364 0.0189 -0.5095 -0.7117 32389TIP3 H253742 1.838 10.626 0.260 -1.7518 1.5721 1.4966 32390TIP3 OH253743 8.611 3.278 3.112 0.0745 0.1270 0.2078 32390TIP3 H153744 8.636 3.319 3.030 -0.4717 1.8342 0.8424 32390TIP3 H253745 8.652 3.192 3.110 0.6232 0.3976 -1.5397 32391TIP3 OH253746 10.417 3.219 0.994 -0.0191 0.1765 0.6103 32391TIP3 H153747 10.388 3.194 0.906 -1.7978 0.7253 0.9887 32391TIP3 H253748 10.356 3.288 1.020 -0.7997 -1.3074 3.0364 32392TIP3 OH253749 7.503 10.159 2.262 0.4730 0.0252 0.1649 32392TIP3 H153750 7.510 10.178 2.169 -1.1445 -0.9544 -0.1997 32392TIP3 H253751 7.508 10.244 2.305 -0.2685 0.6459 -0.9347 32393TIP3 OH253752 0.101 5.317 12.122 0.1397 -0.0839 -0.6009 32393TIP3 H153753 0.046 5.363 12.185 1.6436 -0.8328 1.3366 32393TIP3 H253754 0.186 5.361 12.126 1.4463 -2.4954 0.8960 32394TIP3 OH253755 6.466 10.578 4.365 -0.2358 -0.2287 -0.5477 32394TIP3 H153756 6.519 10.523 4.423 -1.0786 -0.2177 0.2526 32394TIP3 H253757 6.387 10.526 4.349 -0.9368 0.6352 0.0188 32395TIP3 OH253758 3.892 5.799 8.646 -0.0048 0.3514 0.0363 32395TIP3 H153759 3.809 5.755 8.666 0.2618 0.1276 0.6821 32395TIP3 H253760 3.919 5.762 8.562 -0.5167 0.3620 -0.1343 32396TIP3 OH253761 1.636 8.022 0.607 -0.2650 0.5017 -0.2441 32396TIP3 H153762 1.663 8.048 0.695 -0.4780 1.8301 -0.5394 32396TIP3 H253763 1.541 8.031 0.607 -0.2294 0.9603 -0.7235 32397TIP3 OH253764 6.148 10.764 12.826 -0.0606 -0.1475 0.6363 32397TIP3 H153765 6.224 10.792 12.876 0.8360 -1.2224 -0.0429 32397TIP3 H253766 6.183 10.695 12.768 -1.8129 -1.5970 1.2345 32398TIP3 OH253767 9.657 4.318 12.833 0.2442 -0.1491 -0.2196 32398TIP3 H153768 9.661 4.227 12.804 0.6422 -0.0063 -0.6213 32398TIP3 H253769 9.736 4.330 12.885 -0.3173 -0.3179 0.6961 32399TIP3 OH253770 3.292 3.722 1.792 0.2201 -0.2003 0.0421 32399TIP3 H153771 3.312 3.807 1.831 -0.2686 0.4986 -1.1560 32399TIP3 H253772 3.376 3.690 1.760 0.4692 -0.3520 0.8371 32400TIP3 OH253773 3.591 1.584 11.902 0.1629 0.3396 -0.1592 32400TIP3 H153774 3.669 1.635 11.925 -0.2289 0.6433 0.5397 32400TIP3 H253775 3.550 1.633 11.831 0.6097 0.1747 -0.5338 32401TIP3 OH253776 2.737 7.428 11.654 -0.2239 -0.1191 0.0727 32401TIP3 H153777 2.800 7.356 11.651 -0.2949 -0.1435 -0.9414 32401TIP3 H253778 2.788 7.506 11.632 0.0585 0.3203 2.0515 32402TIP3 OH253779 4.011 11.249 2.902 0.1825 0.0789 0.6801 32402TIP3 H153780 3.946 11.186 2.871 -2.3507 1.9546 1.8280 32402TIP3 H253781 4.081 11.196 2.938 -1.4976 -2.0889 0.9439 32403TIP3 OH253782 7.328 8.240 4.886 0.7438 0.0155 0.2495 32403TIP3 H153783 7.238 8.227 4.913 -0.6266 1.5989 -2.9564 32403TIP3 H253784 7.349 8.329 4.913 -0.2886 1.2366 -2.5685 32404TIP3 OH253785 10.945 9.579 11.135 0.0617 -0.1221 0.4448 32404TIP3 H153786 10.940 9.483 11.136 -2.2393 -0.1292 -1.6360 32404TIP3 H253787 10.891 9.607 11.209 -0.3522 -0.4332 0.2624 32405TIP3 OH253788 7.255 2.437 0.850 -0.2788 0.2956 -0.0572 32405TIP3 H153789 7.192 2.395 0.792 -2.0546 0.3059 1.7380 32405TIP3 H253790 7.284 2.367 0.909 -1.8798 1.0760 1.7930 32406TIP3 OH253791 0.289 3.858 4.572 -0.1258 0.0854 -0.1839 32406TIP3 H153792 0.306 3.952 4.567 0.6082 0.0474 1.0862 32406TIP3 H253793 0.303 3.837 4.665 0.9238 -1.4889 -0.6636 32407TIP3 OH253794 10.502 0.568 11.079 0.5307 0.0374 0.0649 32407TIP3 H153795 10.509 0.632 11.150 0.3374 -1.4697 1.5073 32407TIP3 H253796 10.437 0.606 11.019 0.8716 1.4536 0.5586 32408TIP3 OH253797 1.846 6.668 11.513 0.0931 0.1031 -0.1860 32408TIP3 H153798 1.781 6.602 11.492 -0.6335 0.2203 1.5123 32408TIP3 H253799 1.799 6.751 11.507 0.4732 0.3102 -0.3691 32409TIP3 OH253800 4.209 4.640 1.495 -0.4297 0.8795 -0.0051 32409TIP3 H153801 4.157 4.659 1.416 0.1176 0.8841 -0.3670 32409TIP3 H253802 4.156 4.675 1.567 -1.0753 0.6087 -0.3368 32410TIP3 OH253803 1.387 6.691 3.454 0.7097 0.1036 0.1966 32410TIP3 H153804 1.415 6.610 3.412 0.8861 0.0627 0.3877 32410TIP3 H253805 1.353 6.662 3.539 -1.1677 -0.0076 -0.5339 32411TIP3 OH253806 8.884 2.841 4.880 -0.1165 -0.2315 1.2234 32411TIP3 H153807 8.953 2.775 4.876 -0.6743 -0.9440 2.5054 32411TIP3 H253808 8.912 2.900 4.950 -0.0325 0.4205 0.6500 32412TIP3 OH253809 9.300 1.746 8.291 0.6399 -0.9077 -0.1527 32412TIP3 H153810 9.360 1.820 8.301 0.6924 -0.9327 -0.2796 32412TIP3 H253811 9.356 1.673 8.264 0.1923 -0.1537 -3.6935 32413TIP3 OH253812 1.996 8.075 3.784 0.0223 -0.1720 -0.5893 32413TIP3 H153813 2.081 8.078 3.741 -0.5403 -1.8557 -1.9711 32413TIP3 H253814 2.016 8.082 3.877 1.5543 0.6639 -0.9506 32414TIP3 OH253815 11.085 2.255 13.416 -0.2576 0.6605 0.6604 32414TIP3 H153816 11.080 2.189 13.485 -1.3659 -0.9008 -0.8285 32414TIP3 H253817 10.996 2.259 13.381 0.6167 0.1416 -1.7773 32415TIP3 OH253818 1.900 4.096 3.952 0.1275 -0.5525 0.0175 32415TIP3 H153819 1.975 4.057 3.997 1.8677 2.2087 -0.2546 32415TIP3 H253820 1.934 4.176 3.913 -2.9725 0.8185 -0.1917 32416TIP3 OH253821 4.764 10.441 4.358 -0.3573 -0.7753 0.3180 32416TIP3 H153822 4.822 10.458 4.432 2.0071 -1.1688 -1.3466 32416TIP3 H253823 4.776 10.516 4.300 -0.8755 -1.2693 -0.4433 32417TIP3 OH253824 2.836 2.203 5.276 0.8066 0.3837 -0.4110 32417TIP3 H153825 2.858 2.295 5.285 -0.4127 0.6810 -0.2792 32417TIP3 H253826 2.915 2.156 5.305 0.7619 1.3730 1.4581 32418TIP3 OH253827 1.567 7.580 9.316 -0.2078 -0.5580 -0.6585 32418TIP3 H153828 1.505 7.508 9.323 -1.4296 0.3841 -1.3630 32418TIP3 H253829 1.596 7.578 9.225 1.2930 -1.3488 -0.1973 32419TIP3 OH253830 1.712 9.292 1.631 0.1642 0.1550 -0.2169 32419TIP3 H153831 1.666 9.215 1.666 1.6617 -1.2181 -1.1072 32419TIP3 H253832 1.643 9.350 1.602 -1.0345 -0.5392 1.1184 32420TIP3 OH253833 7.492 8.864 0.759 -0.0961 0.1324 -0.1370 32420TIP3 H153834 7.522 8.878 0.669 0.9957 2.8524 0.5695 32420TIP3 H253835 7.573 8.847 0.808 -0.1969 2.4973 0.9394 32421TIP3 OH253836 4.292 8.935 10.435 -0.9123 0.3417 0.0784 32421TIP3 H153837 4.224 8.928 10.501 0.5970 -0.1829 1.6688 32421TIP3 H253838 4.365 8.977 10.481 1.0856 -2.2997 -0.4615 32422TIP3 OH253839 1.071 10.573 13.304 -0.1847 0.0291 -0.1737 32422TIP3 H153840 0.985 10.607 13.282 0.5282 1.9624 -0.1612 32422TIP3 H253841 1.121 10.579 13.222 0.1790 -0.2517 0.0262 32423TIP3 OH253842 5.081 10.169 3.910 -0.2216 -0.2098 -0.1904 32423TIP3 H153843 5.017 10.105 3.879 -1.0422 0.1826 0.6438 32423TIP3 H253844 5.030 10.230 3.964 0.9153 -0.1186 0.8317 32424TIP3 OH253845 9.438 10.168 3.860 -0.0244 0.1867 -0.0624 32424TIP3 H153846 9.433 10.139 3.769 -1.9047 -0.8007 0.3135 32424TIP3 H253847 9.453 10.088 3.910 -0.1494 0.5689 0.5923 32425TIP3 OH253848 0.844 6.592 12.276 0.0026 0.5098 0.0271 32425TIP3 H153849 0.920 6.627 12.230 -0.4092 1.3767 -0.0103 32425TIP3 H253850 0.874 6.507 12.309 0.8086 0.5888 -0.4579 32426TIP3 OH253851 2.171 11.322 4.858 0.2448 -0.3570 0.4723 32426TIP3 H153852 2.195 11.400 4.907 -0.6474 -0.0951 0.5049 32426TIP3 H253853 2.139 11.261 4.924 -2.2671 0.4890 0.1463 32427TIP3 OH253854 4.786 0.136 0.997 0.0107 -0.3555 -0.6730 32427TIP3 H153855 4.868 0.185 0.989 -0.6616 0.7177 -1.2506 32427TIP3 H253856 4.720 0.203 1.017 -0.9640 -1.0086 -1.5990 32428TIP3 OH253857 4.899 10.533 12.477 -0.4363 -0.2570 -0.2649 32428TIP3 H153858 4.926 10.599 12.541 0.2827 0.5958 -1.4136 32428TIP3 H253859 4.857 10.583 12.407 -1.6411 -1.2202 -0.2704 32429TIP3 OH253860 10.411 6.300 1.957 -0.2649 -0.6006 -0.3891 32429TIP3 H153861 10.484 6.241 1.939 1.4989 1.2007 0.4666 32429TIP3 H253862 10.418 6.319 2.051 -0.0225 1.8134 -0.8222 32430TIP3 OH253863 10.319 1.845 0.522 -0.4935 -0.4721 -0.1558 32430TIP3 H153864 10.249 1.900 0.486 -1.4647 -1.4118 0.2531 32430TIP3 H253865 10.394 1.861 0.464 -0.8590 0.9748 -0.2742 32431TIP3 OH253866 9.660 8.249 8.878 -0.2331 0.3858 0.1995 32431TIP3 H153867 9.678 8.337 8.911 0.8449 0.7944 -1.3685 32431TIP3 H253868 9.565 8.240 8.884 -0.0984 0.1342 3.9864 32432TIP3 OH253869 10.645 10.214 2.193 -0.7403 0.2048 0.3868 32432TIP3 H153870 10.619 10.223 2.102 -0.4798 1.4936 0.4215 32432TIP3 H253871 10.695 10.132 2.196 0.3802 0.8067 -0.9058 32433TIP3 OH253872 1.200 0.773 11.576 0.1141 -0.1466 0.2557 32433TIP3 H153873 1.230 0.810 11.659 2.2408 -0.9594 -0.0779 32433TIP3 H253874 1.234 0.684 11.576 -0.1917 -0.2927 -1.3141 32434TIP3 OH253875 2.764 3.854 9.794 0.3618 -0.0009 -0.2216 32434TIP3 H153876 2.722 3.775 9.760 -0.5551 0.4863 -0.2638 32434TIP3 H253877 2.730 3.925 9.740 4.3837 0.0818 -3.0775 32435TIP3 OH253878 9.898 2.258 8.922 0.7501 -0.9094 -0.3157 32435TIP3 H153879 9.915 2.320 8.851 0.9172 0.5142 0.9188 32435TIP3 H253880 9.804 2.265 8.937 1.2023 1.8410 2.1778 32436TIP3 OH253881 9.392 5.801 3.200 -0.1323 -0.1939 -0.2798 32436TIP3 H153882 9.477 5.762 3.219 0.0748 0.4920 0.2138 32436TIP3 H253883 9.412 5.889 3.168 -0.6445 -0.0809 -0.3003 32437TIP3 OH253884 4.844 9.373 4.176 0.2475 -0.0583 -0.0525 32437TIP3 H153885 4.887 9.458 4.177 1.3076 -0.5189 -1.8112 32437TIP3 H253886 4.848 9.343 4.267 2.5940 0.4754 0.0960 32438TIP3 OH253887 0.061 7.978 3.420 -0.0383 -0.3219 -0.2730 32438TIP3 H153888 0.035 7.901 3.470 -0.4166 0.6564 1.1005 32438TIP3 H253889 0.148 8.001 3.453 -0.5639 0.7154 0.4559 32439TIP3 OH253890 8.537 7.721 0.265 0.1721 -0.1362 0.1072 32439TIP3 H153891 8.499 7.634 0.284 -0.2091 -0.4989 -2.0752 32439TIP3 H253892 8.536 7.727 0.170 0.0879 2.3459 0.2111 32440TIP3 OH253893 10.448 6.316 1.335 0.4159 0.2163 -0.5014 32440TIP3 H153894 10.415 6.239 1.289 0.6021 -0.4219 0.4150 32440TIP3 H253895 10.378 6.340 1.395 0.5391 0.4860 -0.4636 32441TIP3 OH253896 7.373 5.201 11.716 -0.3829 -0.0955 -0.4804 32441TIP3 H153897 7.374 5.200 11.812 -0.5065 0.8791 -0.4566 32441TIP3 H253898 7.435 5.133 11.690 0.8543 0.7022 0.3104 32442TIP3 OH253899 2.462 7.244 13.337 0.4676 0.4096 -0.0043 32442TIP3 H153900 2.380 7.272 13.298 -0.1354 -0.5337 0.5404 32442TIP3 H253901 2.527 7.253 13.267 -0.1538 0.8519 -0.5319 32443TIP3 OH253902 1.097 10.038 13.125 0.3054 -0.3981 0.8005 32443TIP3 H153903 1.115 9.945 13.110 -0.2727 -0.3971 0.0615 32443TIP3 H253904 1.176 10.083 13.094 -0.2811 -0.5032 -0.9293 32444TIP3 OH253905 8.955 2.240 1.279 -0.0530 0.0676 0.5035 32444TIP3 H153906 9.028 2.300 1.265 1.0318 -1.2829 0.2000 32444TIP3 H253907 8.929 2.254 1.370 0.4267 0.7117 0.5473 32445TIP3 OH253908 10.767 2.802 4.120 0.6299 0.0048 0.0209 32445TIP3 H153909 10.742 2.710 4.123 -1.0001 0.3461 -1.5270 32445TIP3 H253910 10.798 2.821 4.209 -0.3167 -1.6788 0.7587 32446TIP3 OH253911 9.288 4.241 8.908 0.6155 0.6081 -0.2133 32446TIP3 H153912 9.204 4.284 8.922 -0.3179 -1.2735 0.2881 32446TIP3 H253913 9.308 4.256 8.816 -0.0603 1.4267 -0.2330 32447TIP3 OH253914 0.758 9.316 4.825 -0.2730 0.0497 -0.5118 32447TIP3 H153915 0.670 9.354 4.815 -0.7512 -1.0655 -0.7628 32447TIP3 H253916 0.765 9.300 4.919 -0.3383 0.1404 -0.4901 32448TIP3 OH253917 8.926 2.044 0.655 0.1794 0.1263 0.2251 32448TIP3 H153918 9.019 2.038 0.632 -0.4791 0.9030 -3.3663 32448TIP3 H253919 8.888 1.962 0.623 -0.7600 1.0592 -1.1871 32449TIP3 OH253920 3.284 8.402 13.117 0.1225 0.7961 -0.2875 32449TIP3 H153921 3.345 8.359 13.177 -0.5623 1.5810 1.0329 32449TIP3 H253922 3.198 8.392 13.158 -0.3665 1.3773 -1.1240 32450TIP3 OH253923 11.359 6.204 0.904 0.1297 0.6809 -0.1698 32450TIP3 H153924 11.306 6.249 0.970 -0.6192 -0.9304 0.3686 32450TIP3 H253925 11.353 6.260 0.827 -0.7117 1.5414 0.4885 32451TIP3 OH253926 1.688 9.084 2.558 0.2623 1.0664 0.5222 32451TIP3 H153927 1.679 9.074 2.463 1.4116 0.6200 0.4418 32451TIP3 H253928 1.767 9.137 2.570 1.1632 -0.3530 1.2369 32452TIP3 OH253929 4.364 7.244 4.037 0.8577 0.3550 0.3593 32452TIP3 H153930 4.271 7.268 4.037 0.0055 -2.0789 -3.3262 32452TIP3 H253931 4.367 7.159 4.081 1.2535 0.2521 0.1427 32453TIP3 OH253932 6.006 4.073 2.039 -0.2316 0.2516 0.0035 32453TIP3 H153933 6.006 4.167 2.019 -0.4098 0.1908 -0.2843 32453TIP3 H253934 6.093 4.043 2.012 -0.4292 0.1927 -0.5842 32454TIP3 OH253935 3.140 7.158 2.974 0.5029 0.0214 -0.0818 32454TIP3 H153936 3.049 7.126 2.968 -0.1073 1.6430 0.0458 32454TIP3 H253937 3.169 7.164 2.883 0.4149 -0.3025 -0.1339 32455TIP3 OH253938 9.949 6.623 4.057 -0.4105 -0.1264 0.2190 32455TIP3 H153939 9.886 6.589 4.121 -0.5327 0.7698 0.5983 32455TIP3 H253940 9.896 6.643 3.979 -0.6475 0.8037 0.6036 32456TIP3 OH253941 1.030 10.395 3.302 -0.0312 -0.4576 0.2114 32456TIP3 H153942 1.018 10.490 3.304 0.3461 -0.4110 0.4124 32456TIP3 H253943 1.117 10.383 3.265 -0.1384 -0.7332 0.0447 32457TIP3 OH253944 8.819 1.139 2.388 0.5086 0.0298 0.4153 32457TIP3 H153945 8.728 1.128 2.413 0.2661 -0.6056 -0.6648 32457TIP3 H253946 8.849 1.051 2.364 0.7828 0.5135 -1.1778 32458TIP3 OH253947 2.529 5.683 12.510 -0.2364 0.3885 -0.1046 32458TIP3 H153948 2.574 5.657 12.429 1.4310 1.9862 0.2478 32458TIP3 H253949 2.558 5.618 12.574 -0.6590 -0.2077 -0.4968 32459TIP3 OH253950 6.980 7.561 1.454 -0.6068 0.0825 0.1169 32459TIP3 H153951 7.054 7.552 1.394 -0.0490 -0.5044 0.8865 32459TIP3 H253952 6.904 7.531 1.403 -0.0969 -0.6808 -0.1999 32460TIP3 OH253953 6.511 1.857 10.908 0.0560 -0.0754 0.4959 32460TIP3 H153954 6.419 1.834 10.901 0.5956 -1.8782 -1.3864 32460TIP3 H253955 6.523 1.929 10.846 -0.2218 0.7996 1.4175 32461TIP3 OH253956 7.212 7.842 4.782 -0.3209 0.0153 -0.5672 32461TIP3 H153957 7.218 7.831 4.877 0.5351 0.7600 -0.5205 32461TIP3 H253958 7.217 7.753 4.747 0.3385 -0.1936 0.0427 32462TIP3 OH253959 0.962 4.654 9.707 -0.5817 0.0486 0.3750 32462TIP3 H153960 0.982 4.654 9.800 -0.8528 0.6630 0.4327 32462TIP3 H253961 1.030 4.599 9.668 0.4035 0.9730 0.7451 32463TIP3 OH253962 9.539 5.363 10.381 0.0833 0.1529 -0.4321 32463TIP3 H153963 9.601 5.426 10.344 -1.2694 1.4400 -0.6029 32463TIP3 H253964 9.557 5.363 10.475 1.2238 -0.5194 -0.6311 32464TIP3 OH253965 6.367 9.904 3.944 0.5138 0.2098 -0.0670 32464TIP3 H153966 6.302 9.927 3.877 0.3628 -0.3409 -0.1148 32464TIP3 H253967 6.318 9.856 4.010 0.6148 0.9948 0.5813 32465TIP3 OH253968 6.098 0.362 10.558 0.1547 -0.3712 0.1155 32465TIP3 H153969 6.148 0.284 10.579 1.0093 0.7301 2.5474 32465TIP3 H253970 6.160 0.434 10.567 -0.4927 0.6444 -2.4817 32466TIP3 OH253971 9.020 9.004 1.411 0.4396 0.6303 0.2944 32466TIP3 H153972 9.088 8.964 1.466 2.1184 0.9254 -1.4669 32466TIP3 H253973 9.063 9.079 1.371 -0.9962 0.9359 -0.7620 32467TIP3 OH253974 5.349 4.758 2.705 -0.5041 0.3206 1.0056 32467TIP3 H153975 5.398 4.678 2.721 -0.3571 0.2427 0.1975 32467TIP3 H253976 5.321 4.751 2.614 0.1119 1.5078 0.7067 32468TIP3 OH253977 1.348 0.556 2.275 0.7273 -0.5222 -0.2997 32468TIP3 H153978 1.396 0.478 2.250 -0.1963 -1.5377 0.9555 32468TIP3 H253979 1.338 0.548 2.370 -0.3847 0.5412 -0.3058 32469TIP3 OH253980 8.931 10.447 2.133 -0.0218 0.5481 0.0955 32469TIP3 H153981 8.877 10.524 2.115 -0.6590 0.3788 1.1814 32469TIP3 H253982 8.953 10.454 2.226 -0.6979 -0.9318 0.4082 32470TIP3 OH253983 3.075 1.637 3.684 0.0277 0.2652 -0.4723 32470TIP3 H153984 3.001 1.687 3.718 -0.2236 -0.5870 0.2641 32470TIP3 H253985 3.046 1.608 3.597 -0.2585 0.4543 -0.4428 32471TIP3 OH253986 0.639 9.156 1.958 0.3149 0.8537 0.7031 32471TIP3 H153987 0.569 9.219 1.970 -0.2307 0.4026 0.0089 32471TIP3 H253988 0.601 9.072 1.984 0.7453 0.6701 0.7588 32472TIP3 OH253989 0.357 7.756 3.920 0.1260 -0.0574 0.4567 32472TIP3 H153990 0.326 7.798 4.000 0.2760 1.5475 -0.2853 32472TIP3 H253991 0.284 7.702 3.891 -0.0894 -0.2981 1.4179 32473TIP3 OH253992 6.569 3.084 9.862 -0.1050 0.4762 -0.5689 32473TIP3 H153993 6.631 3.124 9.923 1.0677 0.6583 -1.8416 32473TIP3 H253994 6.484 3.122 9.887 0.2631 0.2098 1.2043 32474TIP3 OH253995 5.768 4.301 0.320 -0.6471 -0.1510 -0.1697 32474TIP3 H153996 5.715 4.252 0.257 -0.3869 0.4484 -0.8636 32474TIP3 H253997 5.809 4.370 0.269 0.6788 -0.4834 0.3870 32475TIP3 OH253998 10.459 3.034 10.016 -0.3535 0.6319 0.0089 32475TIP3 H153999 10.371 3.065 9.993 -0.5541 -0.1237 -0.2763 32475TIP3 H254000 10.487 2.982 9.941 -0.2550 -0.3278 0.6940 32476TIP3 OH254001 1.783 9.050 1.123 0.9457 0.3518 0.1335 32476TIP3 H154002 1.841 9.054 1.047 2.6974 2.5731 1.4501 32476TIP3 H254003 1.695 9.040 1.086 1.9492 -1.2971 -2.0122 32477TIP3 OH254004 10.532 5.796 9.397 -0.0643 0.2055 0.6154 32477TIP3 H154005 10.472 5.735 9.355 -0.2099 -0.4763 1.7780 32477TIP3 H254006 10.541 5.764 9.487 -1.1927 2.5975 1.6923 32478TIP3 OH254007 1.652 10.819 10.917 0.4982 0.4564 -0.8937 32478TIP3 H154008 1.701 10.833 10.837 0.5554 0.6703 -0.8206 32478TIP3 H254009 1.717 10.786 10.980 0.1300 -1.4277 -1.4285 32479TIP3 OH254010 2.180 2.242 11.038 -0.2243 0.1120 -0.2117 32479TIP3 H154011 2.189 2.228 11.133 -2.5700 -1.4097 -0.1146 32479TIP3 H254012 2.267 2.223 11.003 0.6387 0.4617 1.6019 32480TIP3 OH254013 2.616 3.393 4.043 -0.5492 -0.1724 0.5086 32480TIP3 H154014 2.561 3.354 3.974 -0.0426 0.9413 -0.5679 32480TIP3 H254015 2.564 3.465 4.077 -1.0276 -1.0638 1.7158 32481TIP3 OH254016 1.665 0.559 4.609 -0.0601 0.1876 0.0493 32481TIP3 H154017 1.645 0.620 4.680 1.1462 1.8288 -0.9691 32481TIP3 H254018 1.752 0.584 4.579 -0.3207 -0.8135 -1.6652 32482TIP3 OH254019 2.014 8.713 0.637 -0.5133 0.7616 -0.0689 32482TIP3 H154020 2.053 8.647 0.580 -0.3107 1.1431 -0.3796 32482TIP3 H254021 1.962 8.663 0.700 0.5692 0.2229 0.4310 32483TIP3 OH254022 8.064 1.811 2.540 0.1497 0.5837 -0.3588 32483TIP3 H154023 8.066 1.874 2.468 0.2069 0.0309 -0.8490 32483TIP3 H254024 7.999 1.746 2.513 -1.0775 1.2509 0.8492 32484TIP3 OH254025 3.548 10.727 13.152 0.2164 -0.1596 0.0465 32484TIP3 H154026 3.570 10.642 13.114 -0.0785 -0.8894 1.4729 32484TIP3 H254027 3.604 10.735 13.229 0.8311 1.3187 -0.5143 32485TIP3 OH254028 0.536 9.738 10.980 -0.0337 0.6654 -0.2911 32485TIP3 H154029 0.607 9.729 11.043 -1.4648 -0.2698 1.2744 32485TIP3 H254030 0.496 9.823 11.002 0.0120 0.7436 -0.5134 32486TIP3 OH254031 0.759 5.549 0.999 -0.0265 0.0366 -0.3732 32486TIP3 H154032 0.727 5.459 0.995 -0.9564 0.3786 -1.2391 32486TIP3 H254033 0.852 5.541 1.017 -0.4289 -1.0358 1.4637 32487TIP3 OH254034 1.119 9.327 1.458 -0.0453 -0.3851 0.1253 32487TIP3 H154035 1.025 9.310 1.447 0.1485 -0.9129 -0.7742 32487TIP3 H254036 1.124 9.422 1.474 -0.7035 -0.3011 -0.1388 32488TIP3 OH254037 5.163 10.412 4.447 -0.9894 0.0953 -0.0001 32488TIP3 H154038 5.257 10.396 4.436 -1.1833 -1.1965 0.0155 32488TIP3 H254039 5.150 10.411 4.542 -1.3288 -1.9739 -0.0167 32489TIP3 OH254040 10.614 0.860 2.525 -0.0044 -0.6091 -0.4380 32489TIP3 H154041 10.565 0.794 2.573 1.0678 -0.8923 0.2883 32489TIP3 H254042 10.549 0.902 2.469 -1.3257 -0.2566 1.2568 32490TIP3 OH254043 6.006 8.320 10.076 -0.1668 0.4178 -0.4093 32490TIP3 H154044 6.028 8.373 10.152 -0.7171 -0.5627 0.4567 32490TIP3 H254045 6.059 8.357 10.005 2.5454 -0.3519 1.0494 32491TIP3 OH254046 11.354 6.159 4.601 -0.0893 -0.2165 0.6272 32491TIP3 H154047 11.339 6.064 4.597 -1.1386 -0.0318 -0.9088 32491TIP3 H254048 11.312 6.187 4.682 1.7190 -1.2565 2.0170 32492TIP3 OH254049 9.997 6.258 2.345 -0.0110 -0.0983 -0.5618 32492TIP3 H154050 10.090 6.242 2.364 0.6137 1.6033 -1.9093 32492TIP3 H254051 9.990 6.246 2.250 -1.1502 -0.0848 -0.4910 32493TIP3 OH254052 8.574 3.763 12.462 -0.4115 0.2522 0.2599 32493TIP3 H154053 8.653 3.711 12.477 1.5420 2.7005 -0.7826 32493TIP3 H254054 8.567 3.819 12.539 0.4037 1.8023 -0.7485 32494TIP3 OH254055 8.672 6.141 1.709 0.0023 -0.3881 -0.0070 32494TIP3 H154056 8.692 6.196 1.633 -0.4723 -0.0873 0.0792 32494TIP3 H254057 8.674 6.051 1.675 -0.5672 -0.2336 -0.4611 32495TIP3 OH254058 3.156 0.782 2.867 0.5516 0.2812 0.5568 32495TIP3 H154059 3.227 0.725 2.897 1.3959 0.8718 -0.2621 32495TIP3 H254060 3.099 0.724 2.817 0.9147 -0.0271 0.4924 32496TIP3 OH254061 9.712 9.630 9.968 -0.6868 -0.1709 -0.1430 32496TIP3 H154062 9.771 9.574 10.017 -1.5991 -1.1492 -0.1345 32496TIP3 H254063 9.703 9.588 9.882 -0.3717 0.6592 -0.5996 32497TIP3 OH254064 8.833 3.256 13.050 0.0125 -0.2179 -0.5500 32497TIP3 H154065 8.775 3.211 13.111 1.2855 -0.7499 0.3189 32497TIP3 H254066 8.775 3.288 12.981 -1.3709 -0.2705 0.5324 32498TIP3 OH254067 2.711 0.275 2.678 0.4506 0.3269 0.5481 32498TIP3 H154068 2.686 0.329 2.603 2.9271 -0.0239 -0.6131 32498TIP3 H254069 2.646 0.205 2.680 -0.5707 1.2105 -0.2672 32499TIP3 OH254070 4.359 0.898 1.634 -0.4117 0.7142 -0.4257 32499TIP3 H154071 4.270 0.908 1.667 -0.0640 1.6225 0.2668 32499TIP3 H254072 4.395 0.825 1.684 -0.6095 0.6567 -0.3668 32500TIP3 OH254073 7.734 11.160 9.600 -0.4775 0.3372 -0.5060 32500TIP3 H154074 7.698 11.220 9.665 -0.7560 -0.1866 -0.1726 32500TIP3 H254075 7.659 11.114 9.564 -0.1172 -1.4467 0.8794 32501TIP3 OH254076 11.377 3.275 1.727 -0.2573 0.1674 -0.1866 32501TIP3 H154077 11.352 3.341 1.792 2.7466 1.0770 0.1750 32501TIP3 H254078 11.372 3.321 1.643 -0.1042 0.2455 -0.1528 32502TIP3 OH254079 10.578 3.955 8.564 -0.5658 -0.0982 -0.0596 32502TIP3 H154080 10.590 4.042 8.602 0.1597 -0.4626 0.5792 32502TIP3 H254081 10.642 3.952 8.492 -0.0343 -0.3700 0.4120 32503TIP3 OH254082 1.646 10.737 2.959 -0.5625 0.3112 -0.0003 32503TIP3 H154083 1.554 10.729 2.982 -0.4712 0.4252 0.4041 32503TIP3 H254084 1.647 10.730 2.863 -0.9520 -0.0294 0.0200 32504TIP3 OH254085 5.477 8.757 4.478 -0.2512 -0.1064 -0.4668 32504TIP3 H154086 5.569 8.769 4.453 -0.2312 -0.9183 -0.8161 32504TIP3 H254087 5.446 8.687 4.420 -0.5909 -1.0950 0.8578 32505TIP3 OH254088 10.929 3.762 3.801 0.5490 0.0030 0.0171 32505TIP3 H154089 10.911 3.681 3.848 -3.4705 0.1881 -0.8245 32505TIP3 H254090 10.956 3.734 3.714 1.1953 -0.4074 0.3477 32506TIP3 OH254091 0.987 2.164 10.655 0.2640 -0.2755 0.3338 32506TIP3 H154092 0.901 2.175 10.694 0.0734 0.7290 -0.3453 32506TIP3 H254093 1.024 2.252 10.653 0.8791 -0.5385 -0.3474 32507TIP3 OH254094 6.946 9.896 3.520 -0.3195 -0.1288 0.3386 32507TIP3 H154095 6.978 9.892 3.610 0.2603 1.1047 0.1999 32507TIP3 H254096 7.015 9.855 3.468 -0.9628 -1.4778 0.5102 32508TIP3 OH254097 2.459 9.963 2.749 0.8431 0.0247 -0.6355 32508TIP3 H154098 2.511 10.043 2.739 0.3017 0.2186 -2.0846 32508TIP3 H254099 2.374 9.984 2.710 0.3424 -0.9346 -0.0999 32509TIP3 OH254100 8.452 8.183 3.999 -0.2058 0.7865 0.4054 32509TIP3 H154101 8.456 8.131 4.079 0.4517 1.5648 0.8893 32509TIP3 H254102 8.523 8.246 4.007 -0.3051 1.0643 -0.6684 32510TIP3 OH254103 3.039 4.550 0.066 0.1694 -0.4911 -0.1020 32510TIP3 H154104 3.062 4.586 -0.019 -0.6912 -0.0429 -0.1552 32510TIP3 H254105 3.106 4.484 0.083 0.9540 0.1449 -0.6465 32511TIP3 OH254106 1.394 6.551 1.199 -0.4110 -0.3005 0.9336 32511TIP3 H154107 1.480 6.512 1.216 -0.3896 -1.0507 -0.6448 32511TIP3 H254108 1.352 6.490 1.138 -2.0023 0.1539 1.5277 32512TIP3 OH254109 5.132 1.997 0.024 -0.0335 0.0840 0.1019 32512TIP3 H154110 5.163 2.078 0.066 -0.1021 0.0964 0.1289 32512TIP3 H254111 5.209 1.962 -0.020 0.3533 -0.5551 1.2295 32513TIP3 OH254112 7.294 0.841 1.688 -0.2378 0.1641 -0.1917 32513TIP3 H154113 7.343 0.895 1.625 0.4029 -0.4145 -0.2059 32513TIP3 H254114 7.230 0.795 1.635 1.4417 -1.6758 -0.7658 32514TIP3 OH254115 9.575 10.111 0.794 -0.5445 -0.3427 0.4785 32514TIP3 H154116 9.656 10.161 0.797 -0.9925 0.3932 0.4295 32514TIP3 H254117 9.603 10.020 0.791 0.2744 -0.1203 1.1576 32515TIP3 OH254118 3.503 4.511 0.689 0.2546 0.2819 0.5731 32515TIP3 H154119 3.504 4.563 0.609 2.5427 -0.8253 -0.1816 32515TIP3 H254120 3.554 4.562 0.752 2.3429 -0.8539 -0.1121 32516TIP3 OH254121 9.944 10.219 0.178 0.0741 0.0263 -0.5048 32516TIP3 H154122 10.032 10.257 0.179 0.8575 -1.3639 -3.7187 32516TIP3 H254123 9.886 10.294 0.165 0.4679 1.1827 3.2927 32517TIP3 OH254124 1.154 4.219 12.550 0.1849 0.4366 -0.0755 32517TIP3 H154125 1.165 4.314 12.546 -0.4219 0.5020 -0.3289 32517TIP3 H254126 1.238 4.184 12.520 0.1500 0.9041 -0.7498 32518TIP3 OH254127 6.966 5.231 3.352 0.8631 -0.1459 0.3119 32518TIP3 H154128 6.881 5.229 3.396 0.9993 -1.6105 0.5487 32518TIP3 H254129 6.948 5.276 3.269 -0.3257 -1.1394 -0.0005 32519TIP3 OH254130 5.083 5.926 10.731 0.2185 -0.2188 -0.1773 32519TIP3 H154131 5.015 5.931 10.798 -1.0197 0.9163 -1.4598 32519TIP3 H254132 5.152 5.985 10.761 -0.2506 0.1454 0.1823 32520TIP3 OH254133 2.914 6.305 1.319 0.1407 -0.0002 -0.1546 32520TIP3 H154134 2.974 6.240 1.283 -0.7880 -0.6125 -0.6275 32520TIP3 H254135 2.971 6.368 1.364 1.1724 -0.2425 -1.0914 32521TIP3 OH254136 1.971 6.340 0.546 0.3882 -0.2307 0.2980 32521TIP3 H154137 1.962 6.414 0.486 1.2950 0.9022 1.5050 32521TIP3 H254138 1.985 6.265 0.489 1.2889 0.8192 -0.9165 32522TIP3 OH254139 3.004 5.479 12.842 0.0018 0.3738 -0.1310 32522TIP3 H154140 3.087 5.503 12.883 1.3610 -2.5122 -0.8779 32522TIP3 H254141 3.029 5.430 12.764 -2.3205 -1.8863 0.3735 32523TIP3 OH254142 7.466 5.726 2.499 0.4267 -0.2837 0.1045 32523TIP3 H154143 7.431 5.785 2.565 1.1331 -0.6438 0.8091 32523TIP3 H254144 7.561 5.731 2.508 0.5264 -0.6983 -0.5643 32524TIP3 OH254145 7.395 0.538 11.149 0.5483 0.1946 0.1743 32524TIP3 H154146 7.477 0.586 11.147 1.2428 -0.8623 1.5640 32524TIP3 H254147 7.373 0.524 11.056 2.3335 -0.1424 -0.2399 32525TIP3 OH254148 2.734 9.386 10.462 -0.0559 0.5286 0.3700 32525TIP3 H154149 2.739 9.292 10.478 0.8560 0.1551 -1.8779 32525TIP3 H254150 2.647 9.399 10.424 -0.7033 0.8470 1.8616 32526TIP3 OH254151 5.046 7.819 12.925 -1.0031 0.5015 0.3893 32526TIP3 H154152 4.982 7.775 12.869 0.9787 0.0238 -1.6011 32526TIP3 H254153 5.102 7.749 12.958 0.1255 1.1580 -0.0762 32527TIP3 OH254154 3.793 1.643 5.155 0.1931 0.7270 0.9185 32527TIP3 H154155 3.703 1.672 5.137 -0.2790 -0.1855 1.7075 32527TIP3 H254156 3.847 1.697 5.097 -0.8924 0.9808 0.0910 32528TIP3 OH254157 2.915 5.144 11.285 -0.1557 -0.0426 0.3539 32528TIP3 H154158 2.980 5.078 11.307 -0.1463 0.2258 1.1530 32528TIP3 H254159 2.963 5.209 11.234 -0.4927 -1.3836 -1.7801 32529TIP3 OH254160 11.538 9.517 0.384 0.5715 -0.5580 -0.1037 32529TIP3 H154161 11.561 9.549 0.472 0.7385 -0.2170 -0.2680 32529TIP3 H254162 11.622 9.499 0.342 0.5004 -3.6314 0.8176 32530TIP3 OH254163 10.287 5.629 4.519 -0.2133 0.2743 -0.1823 32530TIP3 H154164 10.198 5.637 4.554 0.1371 -0.1615 0.8411 32530TIP3 H254165 10.340 5.685 4.576 0.2434 0.1662 -0.4983 32531TIP3 OH254166 7.033 1.707 11.700 0.8690 -0.0487 -0.0195 32531TIP3 H154167 6.962 1.667 11.750 1.3354 -0.1004 0.6072 32531TIP3 H254168 7.008 1.693 11.608 -0.1398 0.3071 0.1804 32532TIP3 OH254169 11.508 5.771 12.750 0.0298 -0.3263 -0.2794 32532TIP3 H154170 11.542 5.852 12.713 0.3611 -0.2281 0.2308 32532TIP3 H254171 11.581 5.735 12.800 -0.1298 -0.9147 -0.4573 32533TIP3 OH254172 0.790 10.047 11.984 -0.2699 0.5976 -0.2548 32533TIP3 H154173 0.780 10.131 11.939 -0.0943 -0.5065 -2.4719 32533TIP3 H254174 0.885 10.035 11.991 -0.2966 0.6376 0.1917 32534TIP3 OH254175 5.500 7.051 4.187 0.0610 0.2549 -0.3563 32534TIP3 H154176 5.439 6.978 4.179 -0.2891 0.4785 0.2148 32534TIP3 H254177 5.586 7.010 4.193 -0.3465 -0.3916 3.7987 32535TIP3 OH254178 10.914 10.633 10.316 -0.2938 -0.1876 -0.7661 32535TIP3 H154179 10.848 10.624 10.247 -1.3741 0.8775 0.0709 32535TIP3 H254180 10.907 10.725 10.343 1.9021 0.0887 -0.9701 32536TIP3 OH254181 10.715 1.642 2.423 0.1489 0.0295 0.2225 32536TIP3 H154182 10.755 1.556 2.421 1.4414 0.6033 0.1045 32536TIP3 H254183 10.624 1.627 2.399 0.8283 -1.0464 -1.9319 32537TIP3 OH254184 6.490 10.438 1.662 0.0308 -0.4537 -0.1582 32537TIP3 H154185 6.488 10.384 1.583 0.1748 -1.9719 0.8415 32537TIP3 H254186 6.573 10.415 1.704 -0.8563 -0.9959 1.3327 32538TIP3 OH254187 3.685 4.067 0.880 0.7410 0.6264 0.3323 32538TIP3 H154188 3.629 3.995 0.910 -0.9355 2.1615 1.0618 32538TIP3 H254189 3.627 4.123 0.829 2.1215 1.2671 -0.5999 32539TIP3 OH254190 2.884 6.383 4.143 -0.6082 0.0741 -0.2549 32539TIP3 H154191 2.963 6.361 4.093 0.2641 1.3732 0.5027 32539TIP3 H254192 2.820 6.408 4.077 -0.5286 -1.3642 -0.9087 32540TIP3 OH254193 2.955 9.312 11.485 -0.2636 -0.3591 0.0872 32540TIP3 H154194 2.884 9.249 11.496 -0.8519 0.3304 0.2926 32540TIP3 H254195 2.926 9.390 11.533 0.4168 0.0940 -0.2202 32541TIP3 OH254196 2.260 7.247 8.869 -0.1195 -0.2617 0.0582 32541TIP3 H154197 2.348 7.261 8.904 0.5018 -1.4309 -0.9689 32541TIP3 H254198 2.246 7.321 8.810 1.2267 -1.3320 -1.7018 32542TIP3 OH254199 1.584 4.301 2.051 -0.6726 -0.1563 0.3507 32542TIP3 H154200 1.540 4.257 1.978 0.0741 -0.8398 0.2939 32542TIP3 H254201 1.614 4.385 2.014 0.6377 -0.9444 -0.4693 32543TIP3 OH254202 11.055 0.971 2.645 -0.2534 -0.5349 0.0150 32543TIP3 H154203 10.994 0.899 2.660 0.6212 -1.1415 0.8061 32543TIP3 H254204 11.002 1.051 2.656 -0.6295 -1.0064 2.1925 32544TIP3 OH254205 6.424 1.453 12.754 0.7205 0.4921 -0.3928 32544TIP3 H154206 6.516 1.436 12.773 0.7759 0.7924 -0.3906 32544TIP3 H254207 6.376 1.390 12.808 0.8557 1.5907 1.0569 32545TIP3 OH254208 8.654 10.574 11.498 -0.2321 -0.3182 0.2246 32545TIP3 H154209 8.750 10.570 11.499 0.0436 2.7620 -1.6895 32545TIP3 H254210 8.628 10.492 11.456 1.5358 -1.1045 0.5350 32546TIP3 OH254211 4.442 6.760 2.801 -0.4735 0.3982 -0.0314 32546TIP3 H154212 4.517 6.815 2.826 -0.6757 -0.0450 1.6244 32546TIP3 H254213 4.418 6.714 2.881 -1.2681 -0.9863 -1.0293 32547TIP3 OH254214 7.835 4.482 10.704 -0.1356 -0.4880 -0.0286 32547TIP3 H154215 7.870 4.571 10.696 0.4269 -0.7080 -0.0496 32547TIP3 H254216 7.843 4.462 10.798 0.4692 -0.8023 -0.1374 32548TIP3 OH254217 0.369 9.633 3.106 -0.6775 -0.0121 -0.1377 32548TIP3 H154218 0.448 9.614 3.056 0.5254 1.1552 1.2388 32548TIP3 H254219 0.388 9.602 3.195 -1.9644 -0.1786 0.0996 32549TIP3 OH254220 9.546 0.325 1.100 -0.1596 -0.1367 -0.2188 32549TIP3 H154221 9.526 0.233 1.087 -0.9947 0.1026 -0.7050 32549TIP3 H254222 9.505 0.370 1.026 0.9942 0.5387 -0.4763 32550TIP3 OH254223 1.320 9.312 3.692 0.2432 0.0526 0.5237 32550TIP3 H154224 1.295 9.263 3.770 0.7434 -2.2029 -0.6423 32550TIP3 H254225 1.414 9.324 3.701 0.5353 -1.3480 -0.2513 32551TIP3 OH254226 6.607 5.179 1.064 0.5577 -0.1174 -0.4122 32551TIP3 H154227 6.659 5.098 1.060 0.8119 0.0301 -0.1816 32551TIP3 H254228 6.580 5.194 0.974 1.1980 -0.0242 -0.5992 32552TIP3 OH254229 9.990 10.115 11.884 -0.0024 -0.5127 0.2001 32552TIP3 H154230 9.996 10.035 11.833 0.4720 -0.8980 0.8506 32552TIP3 H254231 10.060 10.108 11.949 -0.0344 0.3693 0.3447 32553TIP3 OH254232 4.279 10.120 12.458 -0.2113 -0.2510 0.1052 32553TIP3 H154233 4.354 10.075 12.495 0.4282 -0.4160 -1.3333 32553TIP3 H254234 4.268 10.198 12.514 3.6211 2.0403 -1.9290 32554TIP3 OH254235 10.071 5.386 12.134 -1.0515 -0.1990 -0.2894 32554TIP3 H154236 9.978 5.365 12.143 -0.8651 -0.5660 0.9608 32554TIP3 H254237 10.112 5.344 12.210 0.3630 -1.3533 -1.6184 32555TIP3 OH254238 11.063 0.011 2.357 -0.2578 -0.2247 0.3956 32555TIP3 H154239 11.087 0.103 2.367 -0.3360 -0.0058 -1.0835 32555TIP3 H254240 11.144 -0.037 2.373 -0.0331 0.1650 0.4414 32556TIP3 OH254241 3.510 10.291 3.844 0.3972 0.0179 0.0803 32556TIP3 H154242 3.424 10.281 3.884 0.0451 -1.0733 -0.8841 32556TIP3 H254243 3.517 10.384 3.823 0.1873 0.4390 1.7283 32557TIP3 OH254244 9.550 10.007 10.848 -0.3408 0.0032 -0.1709 32557TIP3 H154245 9.572 9.922 10.888 -1.4835 -0.1936 0.0750 32557TIP3 H254246 9.608 10.069 10.891 -0.2031 -0.5028 0.3949 32558TIP3 OH254247 0.622 8.335 0.615 -0.6151 -0.2502 -0.6706 32558TIP3 H154248 0.572 8.415 0.634 0.2024 -0.2067 1.5999 32558TIP3 H254249 0.678 8.359 0.542 1.6019 2.2540 1.6333 32559TIP3 OH254250 5.167 10.891 2.768 0.0117 -0.0491 -0.2733 32559TIP3 H154251 5.144 10.904 2.676 1.9491 -0.3877 -0.8679 32559TIP3 H254252 5.249 10.939 2.779 -0.1215 -0.1129 1.2638 32560TIP3 OH254253 3.991 1.466 1.667 0.3873 -0.4410 0.1608 32560TIP3 H154254 3.935 1.389 1.659 0.5286 -0.6417 0.9653 32560TIP3 H254255 3.994 1.503 1.579 -1.0488 -0.3843 0.1096 32561TIP3 OH254256 0.795 8.645 10.634 -0.1433 -0.0764 0.4870 32561TIP3 H154257 0.883 8.629 10.601 0.0987 2.3436 -0.2498 32561TIP3 H254258 0.808 8.703 10.709 -1.1608 3.0551 -1.5796 32562TIP3 OH254259 3.416 3.202 4.733 -0.1172 0.6171 -0.6557 32562TIP3 H154260 3.417 3.261 4.808 -1.8246 1.9894 -1.6220 32562TIP3 H254261 3.410 3.261 4.657 -0.7332 -0.7708 -1.7303 32563TIP3 OH254262 8.598 9.285 3.712 -0.1665 0.1327 0.1684 32563TIP3 H154263 8.576 9.220 3.645 -0.3002 -0.0259 0.3647 32563TIP3 H254264 8.643 9.355 3.664 -0.6911 0.2473 -0.1671 32564TIP3 OH254265 2.262 5.815 2.882 0.4197 -0.0326 -0.2165 32564TIP3 H154266 2.318 5.763 2.940 1.2348 0.1736 -0.8093 32564TIP3 H254267 2.179 5.767 2.881 0.2793 0.1213 1.3613 32565TIP3 OH254268 0.837 7.567 11.446 0.0839 0.3251 -0.2987 32565TIP3 H154269 0.828 7.657 11.479 0.1447 0.7678 -1.4293 32565TIP3 H254270 0.792 7.569 11.361 3.0720 0.2452 -1.9983 32566TIP3 OH254271 5.709 10.071 12.609 0.9793 0.3786 -0.0211 32566TIP3 H154272 5.722 10.163 12.586 0.6315 0.1616 -1.1688 32566TIP3 H254273 5.626 10.048 12.566 -0.2396 0.1776 2.3011 32567TIP3 OH254274 2.307 2.079 8.642 0.8914 -0.1099 -0.4038 32567TIP3 H154275 2.291 1.986 8.631 -0.4030 -0.1381 1.2271 32567TIP3 H254276 2.235 2.122 8.597 -0.5493 -0.0597 1.7716 32568TIP3 OH254277 1.647 1.658 5.024 -0.1861 -0.4434 -0.0337 32568TIP3 H154278 1.646 1.749 4.994 -0.4121 -0.4000 0.1003 32568TIP3 H254279 1.626 1.663 5.117 -0.8860 -0.6800 -0.1728 32569TIP3 OH254280 0.449 1.293 2.584 0.8119 -0.0670 0.0590 32569TIP3 H154281 0.373 1.301 2.527 1.1571 1.0984 -0.2660 32569TIP3 H254282 0.412 1.289 2.673 0.3478 0.1156 -0.1226 32570TIP3 OH254283 0.882 7.937 0.186 0.2149 0.1859 -0.3441 32570TIP3 H154284 0.839 7.990 0.118 -0.2639 1.1951 0.7053 32570TIP3 H254285 0.828 7.950 0.264 0.9752 -0.6376 0.3405 32571TIP3 OH254286 6.998 9.394 0.722 -0.4908 0.5083 0.4127 32571TIP3 H154287 6.931 9.332 0.693 -0.1825 0.2677 0.2061 32571TIP3 H254288 7.038 9.352 0.798 -1.5188 1.2842 1.4166 32572TIP3 OH254289 0.932 1.893 0.163 -0.1318 0.0573 -1.0952 32572TIP3 H154290 0.992 1.820 0.148 0.7943 0.1755 1.4747 32572TIP3 H254291 0.845 1.854 0.155 0.1805 -0.2676 -4.1753 32573TIP3 OH254292 3.725 9.616 13.376 0.4465 -0.2264 0.3142 32573TIP3 H154293 3.790 9.633 13.444 0.1834 -1.3730 0.8785 32573TIP3 H254294 3.718 9.521 13.373 1.6569 -0.3049 -2.4739 32574TIP3 OH254295 10.700 9.081 4.336 0.2559 -0.1465 0.3412 32574TIP3 H154296 10.684 9.009 4.398 -0.3108 -1.1120 -0.8813 32574TIP3 H254297 10.613 9.111 4.311 0.4276 -0.8617 -1.2007 32575TIP3 OH254298 1.614 5.197 2.614 -0.4373 -0.0855 0.7242 32575TIP3 H154299 1.675 5.128 2.587 -3.6061 -2.4797 -0.9797 32575TIP3 H254300 1.575 5.165 2.695 -1.6036 -0.1117 0.1717 32576TIP3 OH254301 0.865 7.684 10.823 -0.2551 -0.2419 -0.1366 32576TIP3 H154302 0.847 7.612 10.884 1.3760 0.1159 0.8552 32576TIP3 H254303 0.788 7.741 10.829 -0.0458 -0.0792 1.8534 32577TIP3 OH254304 5.762 9.671 11.728 -0.1626 -0.2271 0.0671 32577TIP3 H154305 5.855 9.655 11.711 0.1052 1.3899 -0.1438 32577TIP3 H254306 5.747 9.638 11.816 1.0930 1.1891 0.8564 32578TIP3 OH254307 8.247 4.215 9.336 -0.1884 0.0615 -0.1056 32578TIP3 H154308 8.248 4.272 9.412 -0.4539 0.8244 -0.6663 32578TIP3 H254309 8.217 4.130 9.369 -3.3035 1.1416 0.1253 32579TIP3 OH254310 0.615 8.591 4.273 -0.0538 -0.3121 0.6067 32579TIP3 H154311 0.554 8.520 4.294 -0.3070 -0.1670 0.3666 32579TIP3 H254312 0.702 8.554 4.292 -0.2618 -0.2137 1.8251 32580TIP3 OH254313 7.998 10.285 3.712 -0.5764 -0.1957 0.3420 32580TIP3 H154314 7.972 10.252 3.626 1.8924 -0.5115 -0.3401 32580TIP3 H254315 7.938 10.358 3.729 -1.4687 -0.4929 -1.3804 32581TIP3 OH254316 2.531 5.159 2.362 -0.2398 0.4973 -0.1373 32581TIP3 H154317 2.438 5.136 2.364 -0.3006 0.7742 0.4860 32581TIP3 H254318 2.574 5.089 2.411 -0.2121 0.7704 0.2286 32582TIP3 OH254319 10.742 2.172 2.072 -0.3606 0.5238 0.1606 32582TIP3 H154320 10.719 2.083 2.046 0.8432 0.1528 0.3246 32582TIP3 H254321 10.828 2.188 2.033 -0.8321 1.8547 -0.4088 32583TIP3 OH254322 1.825 1.409 3.676 0.1907 1.0278 -0.0780 32583TIP3 H154323 1.855 1.499 3.690 0.5289 1.0187 -0.6881 32583TIP3 H254324 1.904 1.356 3.691 -0.1997 0.7525 1.1065 32584TIP3 OH254325 9.303 9.724 0.735 0.2922 -0.1674 -0.4623 32584TIP3 H154326 9.226 9.669 0.745 0.4958 -0.1712 1.4044 32584TIP3 H254327 9.376 9.670 0.764 0.8039 0.2924 -0.8769 32585TIP3 OH254328 6.078 0.069 2.009 -0.3061 -0.1722 -0.2967 32585TIP3 H154329 6.032 -0.007 1.972 0.1892 0.2012 -1.7672 32585TIP3 H254330 6.099 0.123 1.932 -1.5909 2.0072 0.7855 32586TIP3 OH254331 1.145 0.416 2.997 0.4070 0.1480 -0.7102 32586TIP3 H154332 1.196 0.475 3.053 -1.6018 1.2291 0.1206 32586TIP3 H254333 1.072 0.471 2.966 -1.9780 -2.0135 0.6710 32587TIP3 OH254334 10.326 4.984 12.849 0.4069 -0.0540 0.1811 32587TIP3 H154335 10.357 5.071 12.825 0.4712 -0.3133 -0.7529 32587TIP3 H254336 10.386 4.955 12.918 0.5306 0.5398 0.3287 32588TIP3 OH254337 1.629 8.074 4.040 -0.4873 -0.2117 -0.2041 32588TIP3 H154338 1.539 8.070 4.073 -0.0149 2.2558 1.5966 32588TIP3 H254339 1.620 8.118 3.955 -1.0145 -0.3298 -0.2173 32589TIP3 OH254340 0.244 4.238 3.026 -0.2234 0.2346 -0.2415 32589TIP3 H154341 0.152 4.214 3.018 -0.4738 0.4651 1.6240 32589TIP3 H254342 0.291 4.158 3.001 -0.9166 -0.0462 -0.6919 32590TIP3 OH254343 8.629 3.701 13.616 -0.4246 -0.3079 0.5230 32590TIP3 H154344 8.592 3.784 13.585 -0.0978 -0.5722 -0.6160 32590TIP3 H254345 8.677 3.667 13.541 -1.6532 -2.2034 0.5514 32591TIP3 OH254346 1.547 2.959 11.950 -0.0328 0.1515 -0.6342 32591TIP3 H154347 1.521 2.928 12.037 0.9931 0.6122 -0.1408 32591TIP3 H254348 1.603 3.035 11.968 -0.2050 0.5503 -1.7212 32592TIP3 OH254349 2.065 1.845 0.921 0.1870 -0.2509 -0.1327 32592TIP3 H154350 2.002 1.863 0.852 -0.1989 0.0026 0.2781 32592TIP3 H254351 2.149 1.837 0.876 -0.0639 -0.1120 -0.6283 32593TIP3 OH254352 10.312 0.549 2.363 -0.0706 -0.6965 -0.5786 32593TIP3 H154353 10.339 0.609 2.293 -0.9586 0.6826 0.2116 32593TIP3 H254354 10.377 0.560 2.432 -0.1571 -0.7525 -0.4878 32594TIP3 OH254355 6.034 4.473 2.728 0.1614 0.0676 -0.2523 32594TIP3 H154356 6.061 4.562 2.751 0.1403 0.1708 -0.6278 32594TIP3 H254357 6.075 4.418 2.795 1.5607 0.1936 -0.9712 32595TIP3 OH254358 3.935 1.540 4.007 0.0003 -0.2014 -0.1644 32595TIP3 H154359 3.970 1.454 4.031 -0.3673 0.0495 1.3563 32595TIP3 H254360 4.009 1.600 4.019 -0.0945 -0.1198 0.0037 32596TIP3 OH254361 6.174 0.351 2.098 0.4593 0.4755 -0.0096 32596TIP3 H154362 6.122 0.425 2.068 -0.8144 0.7336 2.5136 32596TIP3 H254363 6.112 0.298 2.149 2.4039 0.3048 2.3575 32597TIP3 OH254364 11.348 11.496 0.171 -0.4088 -0.2529 -0.6850 32597TIP3 H154365 11.334 11.574 0.118 0.3861 0.4645 0.1325 32597TIP3 H254366 11.274 11.439 0.150 -1.4173 1.0322 -0.7124 32598TIP3 OH254367 4.869 5.163 1.923 -0.3518 -0.0876 0.2218 32598TIP3 H154368 4.877 5.094 1.990 0.0980 -1.3138 -1.0389 32598TIP3 H254369 4.897 5.120 1.842 2.8889 2.3657 -0.1566 32599TIP3 OH254370 9.375 9.666 12.007 0.1084 -0.6632 0.2677 32599TIP3 H154371 9.356 9.607 11.934 1.9478 -2.0875 0.8592 32599TIP3 H254372 9.365 9.753 11.971 -0.8977 -1.3295 -1.1535 32600TIP3 OH254373 8.385 0.849 4.049 -0.4012 -0.0177 -0.4857 32600TIP3 H154374 8.471 0.819 4.021 -0.3867 1.1457 -1.7791 32600TIP3 H254375 8.396 0.943 4.066 -1.0911 -0.1306 0.7695 32601TIP3 OH254376 3.321 3.165 2.124 1.0558 0.6014 -0.2039 32601TIP3 H154377 3.384 3.097 2.147 0.9723 0.7518 0.5255 32601TIP3 H254378 3.364 3.247 2.149 0.1933 0.6470 1.3270 32602TIP3 OH254379 9.903 1.508 1.408 -0.1736 0.1107 -0.2781 32602TIP3 H154380 9.897 1.595 1.447 0.7225 0.0651 -0.0088 32602TIP3 H254381 9.840 1.455 1.456 0.0004 0.3702 0.2442 32603TIP3 OH254382 2.119 6.412 10.514 0.9446 0.5028 -0.0244 32603TIP3 H154383 2.205 6.455 10.516 1.7701 -1.0966 2.1256 32603TIP3 H254384 2.097 6.398 10.606 -1.4731 0.4896 -0.5360 32604TIP3 OH254385 3.447 10.397 10.973 0.2551 -0.3985 0.0682 32604TIP3 H154386 3.413 10.483 10.949 1.5822 0.7416 1.9314 32604TIP3 H254387 3.540 10.401 10.949 -0.1088 -2.1532 -1.8036 32605TIP3 OH254388 0.047 0.145 11.910 -0.0572 0.2008 -0.3556 32605TIP3 H154389 0.115 0.176 11.851 0.6194 2.0320 1.2722 32605TIP3 H254390 -0.028 0.203 11.893 0.9621 2.4594 2.1759 32606TIP3 OH254391 11.144 10.642 1.210 0.2275 -0.2523 0.7819 32606TIP3 H154392 11.114 10.665 1.298 -0.1604 -0.1650 0.6264 32606TIP3 H254393 11.130 10.547 1.204 -1.2251 -0.0160 0.2481 32607TIP3 OH254394 6.224 8.994 10.526 0.0024 -0.8672 -0.4315 32607TIP3 H154395 6.258 9.067 10.476 0.3353 -0.9619 -0.3480 32607TIP3 H254396 6.129 8.996 10.511 0.0477 -0.6181 -0.6875 32608TIP3 OH254397 9.630 8.742 0.491 -0.3192 0.3179 -0.5003 32608TIP3 H154398 9.550 8.758 0.440 -0.9203 0.8079 0.5690 32608TIP3 H254399 9.660 8.828 0.517 0.2265 0.0952 -0.3838 32609TIP3 OH254400 9.272 2.229 11.383 -0.3607 -0.5529 -0.2638 32609TIP3 H154401 9.333 2.196 11.449 -0.3076 1.2940 0.6634 32609TIP3 H254402 9.323 2.229 11.302 0.9691 1.0876 0.5240 32610TIP3 OH254403 0.348 11.301 3.685 0.3466 0.3734 -0.2697 32610TIP3 H154404 0.291 11.249 3.742 -0.5258 -1.5729 -2.7650 32610TIP3 H254405 0.315 11.391 3.695 -1.0377 -0.2135 0.7841 32611TIP3 OH254406 4.307 3.076 1.464 0.6196 -0.1681 -0.0047 32611TIP3 H154407 4.256 3.152 1.438 -0.8555 -0.9562 0.5258 32611TIP3 H254408 4.365 3.060 1.389 -1.1698 -0.3309 -1.4139 32612TIP3 OH254409 10.668 4.149 4.579 -0.0126 -0.1409 -0.1755 32612TIP3 H154410 10.678 4.057 4.607 -0.0496 0.0731 0.5685 32612TIP3 H254411 10.709 4.199 4.650 1.2353 0.3656 -1.2158 32613TIP3 OH254412 5.232 0.709 11.115 -0.0384 0.2179 -0.6919 32613TIP3 H154413 5.295 0.638 11.106 -1.8336 -1.3373 -1.7310 32613TIP3 H254414 5.240 0.737 11.206 1.3903 -0.6529 -0.5245 32614TIP3 OH254415 2.041 1.999 0.088 -0.5943 0.6595 -0.3050 32614TIP3 H154416 2.037 1.905 0.101 -1.3809 0.7036 -0.1679 32614TIP3 H254417 2.135 2.018 0.079 -0.2629 0.1405 1.6073 32615TIP3 OH254418 7.988 4.019 12.716 -0.3158 0.0441 0.0060 32615TIP3 H154419 7.988 4.112 12.691 -0.7771 -0.5403 -2.3347 32615TIP3 H254420 8.081 3.996 12.721 -0.1971 0.5809 0.5253 32616TIP3 OH254421 11.491 3.153 12.948 -0.6347 -0.5613 -0.9449 32616TIP3 H154422 11.410 3.109 12.924 -0.8103 -0.9196 0.2836 32616TIP3 H254423 11.473 3.195 13.032 0.4746 -0.7269 -0.6051 32617TIP3 OH254424 10.930 3.480 3.847 0.5681 -0.2655 -0.3212 32617TIP3 H154425 11.013 3.450 3.809 0.5575 0.7759 -1.1994 32617TIP3 H254426 10.863 3.434 3.797 0.5919 -0.6337 -0.0224 32618TIP3 OH254427 1.668 8.635 2.496 -0.5422 -0.0414 -0.0124 32618TIP3 H154428 1.592 8.652 2.440 -0.3077 2.4589 0.3219 32618TIP3 H254429 1.649 8.683 2.577 0.9315 -0.2540 0.4887 32619TIP3 OH254430 0.319 10.320 2.831 0.3022 0.0008 -0.3605 32619TIP3 H154431 0.319 10.243 2.774 -1.2294 0.1089 -0.5471 32619TIP3 H254432 0.344 10.286 2.917 1.7076 -0.3224 -0.8725 32620TIP3 OH254433 8.264 7.554 2.748 -0.0406 -0.0390 -0.1952 32620TIP3 H154434 8.275 7.463 2.774 -0.9374 0.3482 1.7380 32620TIP3 H254435 8.306 7.560 2.662 1.0090 -1.9927 0.1279 32621TIP3 OH254436 3.845 10.521 1.067 0.1266 -0.3383 0.1597 32621TIP3 H154437 3.866 10.602 1.113 0.1357 -0.3521 0.1807 32621TIP3 H254438 3.920 10.464 1.085 0.8037 0.1426 -1.0301 32622TIP3 OH254439 9.227 2.192 1.853 0.0376 -0.1264 -0.5056 32622TIP3 H154440 9.141 2.205 1.813 -1.5347 -2.3950 1.7587 32622TIP3 H254441 9.279 2.151 1.784 -1.1493 0.0481 -1.5456 32623TIP3 OH254442 4.216 7.272 1.237 0.1632 -0.2216 -0.7850 32623TIP3 H154443 4.262 7.333 1.293 -1.6124 0.9235 -0.5004 32623TIP3 H254444 4.218 7.189 1.284 -0.2332 0.4272 0.4039 32624TIP3 OH254445 7.474 7.409 9.909 0.4834 -0.1520 0.5630 32624TIP3 H154446 7.479 7.460 9.990 -2.0650 0.5901 0.3363 32624TIP3 H254447 7.472 7.475 9.840 -2.1634 -0.4859 0.2257 32625TIP3 OH254448 8.962 3.007 13.019 -0.0882 -0.3587 0.3616 32625TIP3 H154449 8.916 3.090 13.009 -0.2584 -0.5137 -0.2427 32625TIP3 H254450 9.035 3.026 13.076 -0.2095 0.1752 0.3450 32626TIP3 OH254451 3.204 8.602 12.536 0.0028 0.4836 -0.8311 32626TIP3 H154452 3.161 8.633 12.616 -1.3720 -1.6283 -0.6776 32626TIP3 H254453 3.135 8.555 12.488 1.1391 0.5324 -2.6240 32627TIP3 OH254454 2.340 0.748 2.229 0.2794 0.5035 -0.0732 32627TIP3 H154455 2.250 0.717 2.238 -0.7741 3.1911 -0.3453 32627TIP3 H254456 2.354 0.752 2.134 2.1482 -3.4432 -0.1458 32628TIP3 OH254457 2.231 9.390 12.513 0.7362 -0.1514 0.1395 32628TIP3 H154458 2.303 9.362 12.570 0.4109 0.3045 0.7828 32628TIP3 H254459 2.241 9.484 12.506 0.4211 -0.1332 -0.0684 32629TIP3 OH254460 9.826 4.751 1.320 0.7788 -0.2863 0.8142 32629TIP3 H154461 9.899 4.708 1.364 0.7445 0.2265 1.4005 32629TIP3 H254462 9.840 4.735 1.227 1.7797 0.0271 0.9043 32630TIP3 OH254463 4.658 3.415 0.504 0.1729 -0.1140 0.5809 32630TIP3 H154464 4.739 3.380 0.467 0.9477 -0.9402 2.8966 32630TIP3 H254465 4.677 3.507 0.523 0.4761 -0.2292 0.8393 32631TIP3 OH254466 9.404 6.357 0.112 0.0391 0.1493 -1.0237 32631TIP3 H154467 9.446 6.443 0.120 -2.0056 1.0812 0.4658 32631TIP3 H254468 9.470 6.295 0.145 0.7073 1.4125 0.1288 32632TIP3 OH254469 4.488 3.016 2.096 -0.1595 -0.8494 -0.3401 32632TIP3 H154470 4.405 3.054 2.124 -0.4321 -1.3584 -0.4443 32632TIP3 H254471 4.531 2.990 2.178 0.1213 -0.1548 -0.2523 32633TIP3 OH254472 1.497 3.432 4.115 0.4490 -0.0232 0.0381 32633TIP3 H154473 1.459 3.361 4.064 1.2349 -0.0616 -0.5094 32633TIP3 H254474 1.424 3.491 4.134 0.1662 0.0478 -1.2363 32634TIP3 OH254475 0.167 6.936 11.724 -0.7073 -0.3317 -0.8993 32634TIP3 H154476 0.255 6.955 11.754 -0.7959 1.1906 -1.5178 32634TIP3 H254477 0.121 6.903 11.801 -0.1814 0.8675 -0.0465 32635TIP3 OH254478 2.610 1.100 2.704 -0.4073 -0.3567 -0.1988 32635TIP3 H154479 2.529 1.048 2.708 -0.7376 0.2045 0.9440 32635TIP3 H254480 2.602 1.162 2.776 -0.3918 1.8583 -1.9919 32636TIP3 OH254481 5.943 11.290 9.886 -0.1625 -0.1648 0.2900 32636TIP3 H154482 6.001 11.287 9.962 -1.1791 1.6792 1.2254 32636TIP3 H254483 5.897 11.206 9.887 0.3543 -0.4496 1.3178 32637TIP3 OH254484 11.253 8.002 3.906 -0.0511 -0.1159 -0.6763 32637TIP3 H154485 11.198 7.963 3.974 -0.4339 1.6984 0.0948 32637TIP3 H254486 11.236 7.948 3.828 -0.7508 -1.3068 0.2698 32638TIP3 OH254487 3.374 7.486 12.916 0.1176 0.7019 0.3674 32638TIP3 H154488 3.447 7.540 12.947 0.6866 -0.1884 0.6221 32638TIP3 H254489 3.405 7.396 12.926 0.3692 0.3039 -2.7706 32639TIP3 OH254490 7.758 10.950 0.802 -0.2416 -0.0927 -0.2248 32639TIP3 H154491 7.682 10.900 0.771 -0.3040 -0.7040 0.8520 32639TIP3 H254492 7.721 11.022 0.852 -0.1233 -0.2358 0.0734 32640TIP3 OH254493 10.887 9.328 4.332 0.1786 -0.0778 -0.0991 32640TIP3 H154494 10.833 9.250 4.324 0.3312 -0.2374 0.4001 32640TIP3 H254495 10.971 9.296 4.363 0.6361 0.1448 -1.0561 32641TIP3 OH254496 4.223 8.838 1.727 0.2144 -0.1035 -0.2278 32641TIP3 H154497 4.149 8.820 1.785 0.7854 2.7311 1.6232 32641TIP3 H254498 4.289 8.878 1.785 1.2040 2.0380 -2.6355 32642TIP3 OH254499 7.939 10.742 0.522 -0.5585 -0.2177 0.2843 32642TIP3 H154500 7.919 10.719 0.431 -0.8575 0.3509 0.1995 32642TIP3 H254501 8.007 10.680 0.548 1.0751 0.9280 -1.0148 32643TIP3 OH254502 2.995 7.569 10.991 -0.1487 -0.4442 0.4075 32643TIP3 H154503 2.950 7.641 11.036 1.1946 1.6132 -1.3384 32643TIP3 H254504 2.986 7.495 11.050 -1.4951 1.1716 2.3842 32644TIP3 OH254505 10.612 8.271 2.423 -0.6084 0.0009 -0.0879 32644TIP3 H154506 10.527 8.309 2.399 0.0941 1.7896 0.1537 32644TIP3 H254507 10.609 8.263 2.518 0.0452 1.5121 0.0801 32645TIP3 OH254508 4.638 9.214 13.304 -0.1304 0.2170 0.2284 32645TIP3 H154509 4.559 9.251 13.343 -0.9330 -0.3562 -0.8204 32645TIP3 H254510 4.622 9.120 13.299 0.2415 0.1903 -0.8073 32646TIP3 OH254511 3.950 3.721 3.605 -0.3187 -0.0282 0.1494 32646TIP3 H154512 3.998 3.760 3.531 -3.1955 0.7959 -1.4310 32646TIP3 H254513 3.962 3.784 3.676 0.0663 0.6907 -0.5262 32647TIP3 OH254514 9.528 6.375 8.615 -0.0994 0.2239 0.3030 32647TIP3 H154515 9.436 6.372 8.643 -0.1637 2.5475 0.5704 32647TIP3 H254516 9.528 6.335 8.528 -1.2603 -0.2773 0.5050 32648TIP3 OH254517 0.246 11.100 3.488 -0.5893 -0.4907 -0.2240 32648TIP3 H154518 0.275 11.145 3.567 -0.4302 -1.8102 0.4913 32648TIP3 H254519 0.172 11.047 3.516 -0.1465 -1.4457 -0.8111 32649TIP3 OH254520 1.238 10.950 2.851 -0.5096 -0.4514 0.9144 32649TIP3 H154521 1.243 10.967 2.945 -2.0505 -0.3504 0.9933 32649TIP3 H254522 1.329 10.958 2.821 0.2672 -2.0838 2.6529 32650TIP3 OH254523 5.663 7.974 12.452 -0.4028 -0.2100 -0.1625 32650TIP3 H154524 5.624 8.057 12.481 -0.5382 0.8509 -3.0330 32650TIP3 H254525 5.741 7.964 12.505 -0.0100 2.1526 -0.2012 32651TIP3 OH254526 2.776 10.518 1.630 0.2543 -0.1729 1.1268 32651TIP3 H154527 2.820 10.443 1.671 -0.2651 -0.4994 1.0981 32651TIP3 H254528 2.688 10.517 1.667 0.5984 1.1578 2.0614 32652TIP3 OH254529 10.861 3.265 1.185 0.0775 0.3552 0.2159 32652TIP3 H154530 10.932 3.264 1.121 -1.7810 -0.1299 -1.9510 32652TIP3 H254531 10.800 3.197 1.155 -2.1931 1.9659 0.9166 32653TIP3 OH254532 8.154 6.850 10.860 -0.1238 0.6534 -0.1647 32653TIP3 H154533 8.077 6.798 10.840 0.1838 0.0704 0.1438 32653TIP3 H254534 8.136 6.888 10.946 1.2966 -2.1996 1.5160 32654TIP3 OH254535 0.998 6.164 1.397 0.1111 -0.0749 0.1895 32654TIP3 H154536 0.952 6.080 1.402 0.7505 -0.5739 -1.5283 32654TIP3 H254537 0.958 6.217 1.466 0.1445 -1.9772 1.7440 32655TIP3 OH254538 4.421 7.468 13.201 0.5732 -0.4059 -0.1507 32655TIP3 H154539 4.425 7.524 13.123 0.4838 0.5609 0.5262 32655TIP3 H254540 4.461 7.385 13.173 0.2683 -0.1832 -1.3105 32656TIP3 OH254541 11.494 11.102 1.658 0.7882 0.2203 -0.2538 32656TIP3 H154542 11.480 11.067 1.570 2.0080 0.2781 -0.4861 32656TIP3 H254543 11.406 11.128 1.688 0.2770 -0.3512 -1.2042 32657TIP3 OH254544 10.299 7.736 0.101 -0.2692 -0.4550 -0.6206 32657TIP3 H154545 10.378 7.683 0.091 -0.5020 -1.1629 0.9890 32657TIP3 H254546 10.327 7.811 0.155 -0.4592 -0.1159 -0.9833 32658TIP3 OH254547 2.718 3.333 13.253 -0.3073 -0.2080 0.2985 32658TIP3 H154548 2.732 3.359 13.344 2.3570 -0.6787 0.1003 32658TIP3 H254549 2.742 3.410 13.202 -1.9958 0.1266 -0.0516 32659TIP3 OH254550 3.535 5.610 10.902 -0.3490 0.4921 -0.5179 32659TIP3 H154551 3.618 5.656 10.912 -0.0915 -0.2666 1.1100 32659TIP3 H254552 3.559 5.520 10.882 -0.8144 0.5981 -1.5912 32660TIP3 OH254553 10.183 3.166 5.053 -0.5496 -0.6712 -0.1817 32660TIP3 H154554 10.239 3.212 5.116 -0.9976 0.2021 -0.4018 32660TIP3 H254555 10.127 3.235 5.016 -0.8125 -1.2984 -0.9795 32661TIP3 OH254556 1.317 10.343 4.404 0.1853 -0.1428 0.2903 32661TIP3 H154557 1.250 10.283 4.369 0.6668 -0.1407 -0.6653 32661TIP3 H254558 1.295 10.352 4.496 -0.1573 -1.4682 0.3609 32662TIP3 OH254559 1.431 4.582 12.158 0.1559 -0.4310 -0.3770 32662TIP3 H154560 1.452 4.604 12.248 2.3417 0.9644 -1.1407 32662TIP3 H254561 1.362 4.643 12.133 -0.0633 -0.4463 0.1861 32663TIP3 OH254562 1.021 1.774 1.055 0.0831 0.0440 -0.0021 32663TIP3 H154563 1.079 1.849 1.038 -0.4480 0.9433 1.8142 32663TIP3 H254564 0.946 1.813 1.100 -1.2377 -1.3146 -0.9423 32664TIP3 OH254565 6.944 1.715 1.416 -0.3712 -0.1296 -0.0904 32664TIP3 H154566 6.961 1.808 1.400 -0.1246 -0.0716 0.5196 32664TIP3 H254567 7.031 1.676 1.427 -0.5345 -0.1665 1.1378 32665TIP3 OH254568 7.930 5.845 0.715 0.5805 0.7704 0.2856 32665TIP3 H154569 7.943 5.939 0.707 -1.8904 1.1640 -0.0380 32665TIP3 H254570 7.862 5.836 0.782 0.0699 -0.7082 -0.3873 32666TIP3 OH254571 9.340 2.841 3.518 0.2222 -0.0480 0.1507 32666TIP3 H154572 9.365 2.843 3.426 2.6490 1.2109 0.7647 32666TIP3 H254573 9.255 2.887 3.521 0.8004 1.1972 -1.2738 32667TIP3 OH254574 6.857 2.012 13.579 0.1095 0.1333 -0.0525 32667TIP3 H154575 6.946 2.036 13.551 -0.1116 -1.1922 -2.0855 32667TIP3 H254576 6.857 1.916 13.577 -1.1187 0.0987 0.8267 32668TIP3 OH254577 1.613 4.490 5.385 -0.3908 0.0129 -0.5559 32668TIP3 H154578 1.637 4.563 5.328 -0.0505 -0.2938 -0.8085 32668TIP3 H254579 1.695 4.460 5.423 -0.6176 0.2516 0.1556 32669TIP3 OH254580 10.301 6.837 13.157 0.2468 0.2221 -0.5311 32669TIP3 H154581 10.332 6.757 13.199 1.3450 0.2748 -1.2082 32669TIP3 H254582 10.356 6.906 13.194 -0.6937 0.6899 0.0525 32670TIP3 OH254583 10.040 6.213 3.296 0.1195 -0.4083 -0.3038 32670TIP3 H154584 10.031 6.291 3.242 2.6985 0.5147 0.4203 32670TIP3 H254585 10.062 6.247 3.383 0.8775 -1.9221 0.1352 32671TIP3 OH254586 4.194 8.335 4.668 0.3855 -0.3615 -0.3588 32671TIP3 H154587 4.150 8.316 4.751 -1.7298 0.0162 -1.3473 32671TIP3 H254588 4.167 8.265 4.609 0.8633 0.0515 -1.0979 32672TIP3 OH254589 4.326 10.882 10.642 -0.3949 0.0467 -0.0431 32672TIP3 H154590 4.231 10.873 10.633 -0.3334 -0.8778 0.1378 32672TIP3 H254591 4.340 10.976 10.653 -1.1060 0.4388 -2.0552 32673TIP3 OH254592 5.985 5.791 2.723 0.2420 0.8421 -0.0878 32673TIP3 H154593 5.938 5.744 2.654 1.8007 -3.2721 1.3300 32673TIP3 H254594 5.927 5.787 2.799 0.6216 0.6678 0.1969 32674TIP3 OH254595 5.517 5.317 3.912 -0.5274 -0.6333 -0.4589 32674TIP3 H154596 5.469 5.346 3.835 -0.5080 0.4868 -0.0669 32674TIP3 H254597 5.592 5.376 3.917 -1.1849 0.1150 1.1050 32675TIP3 OH254598 8.348 3.535 12.887 0.2397 -0.1745 0.0725 32675TIP3 H154599 8.284 3.606 12.896 0.5000 0.1109 -0.2841 32675TIP3 H254600 8.295 3.455 12.884 0.0203 -0.1179 1.7951 32676TIP3 OH254601 9.109 8.097 11.516 0.4920 0.4089 -0.3329 32676TIP3 H154602 9.112 8.145 11.433 0.8080 3.2408 1.1858 32676TIP3 H254603 9.189 8.124 11.562 0.8683 -1.9245 0.5125 32677TIP3 OH254604 -0.004 9.303 0.909 -0.4547 -0.0205 -0.7213 32677TIP3 H154605 -0.064 9.373 0.932 0.9372 1.3608 -1.1668 32677TIP3 H254606 0.081 9.332 0.942 0.2404 -1.2847 -1.3196 32678TIP3 OH254607 3.729 4.396 3.019 0.6102 -0.1548 0.4816 32678TIP3 H154608 3.782 4.398 2.940 1.5677 -0.0957 1.1178 32678TIP3 H254609 3.736 4.306 3.051 0.8967 0.0281 0.9414 32679TIP3 OH254610 7.361 4.958 9.367 0.2799 0.0350 -0.2270 32679TIP3 H154611 7.392 4.873 9.400 0.9976 -0.0111 -0.9949 32679TIP3 H254612 7.282 4.937 9.316 -0.5910 0.0567 1.0584 32680TIP3 OH254613 10.146 7.567 3.903 -0.4791 -0.1841 0.2883 32680TIP3 H154614 10.212 7.545 3.838 -1.9268 0.5889 -1.5170 32680TIP3 H254615 10.190 7.628 3.962 0.2470 0.8983 -1.3039 32681TIP3 OH254616 4.293 2.736 9.679 0.3587 -0.2718 0.7149 32681TIP3 H154617 4.269 2.644 9.682 -2.7826 0.4298 0.4686 32681TIP3 H254618 4.273 2.764 9.590 0.8350 0.7484 0.9095 32682TIP3 OH254619 2.095 6.795 4.095 -0.3050 0.2133 -0.2801 32682TIP3 H154620 2.153 6.728 4.060 -2.5852 -2.5949 0.8948 32682TIP3 H254621 2.149 6.845 4.157 1.2019 -1.2963 -0.3165 32683TIP3 OH254622 2.120 0.206 1.410 0.2524 -0.3857 0.1996 32683TIP3 H154623 2.155 0.117 1.408 -1.3104 -1.0190 -0.1562 32683TIP3 H254624 2.197 0.261 1.424 1.4163 -1.6832 -0.8071 32684TIP3 OH254625 1.922 8.105 1.174 0.4488 0.6030 0.8864 32684TIP3 H154626 1.952 8.039 1.237 0.0178 -0.1537 0.3118 32684TIP3 H254627 1.850 8.150 1.218 -1.1640 -1.2267 0.2507 32685TIP3 OH254628 3.524 2.117 12.017 0.0586 0.1176 0.4951 32685TIP3 H154629 3.613 2.121 11.981 -0.3267 1.1325 -0.4042 32685TIP3 H254630 3.535 2.139 12.109 0.8238 -0.5125 0.5688 32686TIP3 OH254631 3.994 10.511 4.364 0.9997 -0.0299 0.2007 32686TIP3 H154632 3.983 10.590 4.311 1.4027 0.3641 0.6974 32686TIP3 H254633 4.071 10.528 4.418 0.1308 -0.0997 1.4974 32687TIP3 OH254634 4.095 6.068 12.227 -0.4215 -0.2447 0.2415 32687TIP3 H154635 4.029 6.126 12.190 -0.1996 0.5808 1.1007 32687TIP3 H254636 4.058 6.037 12.309 0.2883 0.3143 0.7882 32688TIP3 OH254637 0.687 6.748 2.989 -0.6669 0.2916 -0.1159 32688TIP3 H154638 0.611 6.714 3.037 -0.9572 0.0351 -0.7449 32688TIP3 H254639 0.683 6.843 3.001 -0.8018 0.2367 0.2764 32689TIP3 OH254640 7.374 6.669 0.831 0.3394 -0.5931 -0.6031 32689TIP3 H154641 7.293 6.717 0.816 0.6031 1.0845 2.6097 32689TIP3 H254642 7.357 6.582 0.794 -2.4712 0.0400 -1.0427 32690TIP3 OH254643 0.490 5.103 12.565 0.3391 0.1344 0.2330 32690TIP3 H154644 0.454 5.036 12.508 -0.4674 1.3027 -0.6720 32690TIP3 H254645 0.579 5.118 12.532 -0.4440 1.4900 -1.3968 32691TIP3 OH254646 6.778 6.582 12.719 -0.3175 -0.4340 0.2866 32691TIP3 H154647 6.746 6.672 12.716 2.7139 0.7388 -0.7105 32691TIP3 H254648 6.786 6.557 12.627 -0.9501 -1.6821 0.5561 32692TIP3 OH254649 0.608 10.039 3.924 0.5839 0.9610 -0.2266 32692TIP3 H154650 0.588 10.054 3.831 -2.3304 0.7729 0.2744 32692TIP3 H254651 0.590 10.123 3.966 1.7276 0.9983 0.2364 32693TIP3 OH254652 6.823 4.659 13.310 0.5613 0.0782 0.0431 32693TIP3 H154653 6.862 4.646 13.224 0.8990 1.6619 -0.0570 32693TIP3 H254654 6.877 4.605 13.369 -0.0985 -1.5694 -0.7967 32694TIP3 OH254655 2.252 11.292 11.029 -0.0042 -0.5102 0.4101 32694TIP3 H154656 2.245 11.201 11.000 -1.3136 0.2251 -1.8481 32694TIP3 H254657 2.208 11.294 11.114 -2.4992 -1.5361 -0.7523 32695TIP3 OH254658 5.145 10.605 1.412 -0.1144 -0.2621 -0.3620 32695TIP3 H154659 5.234 10.625 1.440 -0.7521 -0.9537 2.5237 32695TIP3 H254660 5.156 10.542 1.341 1.7515 -1.6765 1.0544 32696TIP3 OH254661 4.539 6.593 1.873 0.3646 0.0171 -0.0266 32696TIP3 H154662 4.513 6.527 1.810 -0.2867 1.2961 -1.1517 32696TIP3 H254663 4.604 6.550 1.928 -1.1023 -2.0110 0.2524 32697TIP3 OH254664 2.269 4.266 10.085 0.1809 0.1957 0.4250 32697TIP3 H154665 2.353 4.308 10.104 0.3551 -0.7927 2.0017 32697TIP3 H254666 2.284 4.216 10.005 1.1315 -0.0422 0.7415 32698TIP3 OH254667 9.134 6.539 4.228 -0.1488 0.2351 0.3794 32698TIP3 H154668 9.213 6.485 4.232 -0.2802 -0.0091 -0.2240 32698TIP3 H254669 9.099 6.538 4.317 0.6252 0.4933 0.6981 32699TIP3 OH254670 1.059 7.851 5.421 -0.1736 0.4634 -0.7980 32699TIP3 H154671 1.056 7.928 5.478 0.9383 -1.2055 1.7210 32699TIP3 H254672 1.137 7.865 5.367 0.4848 0.7574 0.1988 32700TIP3 OH254673 7.013 9.008 2.176 -1.2003 0.2442 0.3460 32700TIP3 H154674 6.976 9.094 2.158 1.3429 1.3139 -0.2015 32700TIP3 H254675 7.048 8.979 2.092 -0.1492 -0.3451 0.9726 32701TIP3 OH254676 8.399 9.502 1.975 -0.1520 -0.1134 0.0402 32701TIP3 H154677 8.353 9.444 2.036 1.8092 0.2534 1.9945 32701TIP3 H254678 8.471 9.449 1.941 -0.4067 0.1294 -0.9050 32702TIP3 OH254679 4.678 4.428 1.397 0.2457 0.6497 0.2034 32702TIP3 H154680 4.740 4.355 1.391 -0.1195 0.3552 -0.1187 32702TIP3 H254681 4.599 4.395 1.352 -0.9066 0.2180 2.4027 32703TIP3 OH254682 8.172 9.302 1.762 0.2026 -0.1229 0.7871 32703TIP3 H154683 8.084 9.287 1.727 0.7355 -1.2949 -0.1072 32703TIP3 H254684 8.216 9.354 1.694 0.3311 0.1316 1.0619 32704TIP3 OH254685 0.812 0.023 10.096 -0.1200 0.8659 0.2235 32704TIP3 H154686 0.785 0.114 10.111 -0.2911 0.8425 0.0606 32704TIP3 H254687 0.794 0.008 10.003 1.8853 1.3254 -0.2782 32705TIP3 OH254688 9.538 6.624 12.983 0.2953 -0.1750 0.4942 32705TIP3 H154689 9.578 6.537 12.978 2.4526 0.6567 1.6841 32705TIP3 H254690 9.561 6.666 12.900 1.2946 0.0155 0.8468 32706TIP3 OH254691 1.625 1.240 3.193 -0.2365 0.0274 -0.5050 32706TIP3 H154692 1.630 1.336 3.197 -1.5621 0.1103 -0.4212 32706TIP3 H254693 1.658 1.218 3.105 0.8120 0.4855 -0.2397 32707TIP3 OH254694 2.439 1.335 9.660 0.0450 0.2397 -0.1678 32707TIP3 H154695 2.450 1.240 9.649 0.5599 0.0047 1.8745 32707TIP3 H254696 2.521 1.363 9.701 0.1990 1.7187 -1.4201 32708TIP3 OH254697 1.941 0.362 4.621 -0.5112 -0.2798 -0.1097 32708TIP3 H154698 1.886 0.321 4.554 -1.4258 -0.3196 0.6326 32708TIP3 H254699 1.965 0.447 4.584 1.9400 -1.6380 -1.9406 32709TIP3 OH254700 11.011 0.379 2.747 0.2343 -0.1875 -0.1078 32709TIP3 H154701 10.923 0.379 2.708 0.5027 -1.1702 -0.7369 32709TIP3 H254702 11.041 0.470 2.739 -0.5978 0.0921 -0.1648 32710TIP3 OH254703 1.064 11.407 12.124 -0.5523 -0.1312 0.0455 32710TIP3 H154704 0.989 11.398 12.182 -0.9699 -0.8520 -0.5892 32710TIP3 H254705 1.030 11.453 12.047 -0.8590 -2.1373 -1.0934 32711TIP3 OH254706 11.417 9.657 1.967 0.6858 0.1174 0.4082 32711TIP3 H154707 11.461 9.714 1.904 1.0360 -1.2191 -0.6034 32711TIP3 H254708 11.460 9.675 2.050 0.3475 1.7804 0.2681 32712TIP3 OH254709 7.312 5.603 9.458 0.2562 0.0110 1.1543 32712TIP3 H154710 7.271 5.634 9.539 -1.4663 0.4849 0.1579 32712TIP3 H254711 7.391 5.656 9.450 -0.4745 1.2311 1.6372 32713TIP3 OH254712 11.602 6.365 2.005 -0.7524 -0.4258 0.1747 32713TIP3 H154713 11.668 6.428 1.978 -0.7264 -0.3105 0.5010 32713TIP3 H254714 11.593 6.306 1.930 -1.7741 0.7616 -0.6718 32714TIP3 OH254715 6.218 0.111 2.650 0.8232 0.0428 -0.7957 32714TIP3 H154716 6.281 0.099 2.579 2.1192 1.0053 0.1459 32714TIP3 H254717 6.248 0.051 2.719 0.5864 0.3652 -0.4097 32715TIP3 OH254718 0.830 6.581 11.041 0.0583 -0.1864 0.2130 32715TIP3 H154719 0.885 6.650 11.005 2.2984 -1.9180 0.1061 32715TIP3 H254720 0.741 6.613 11.030 0.9075 1.6978 -1.8713 32716TIP3 OH254721 10.631 9.970 0.795 0.6554 0.2295 0.5016 32716TIP3 H154722 10.653 9.924 0.713 3.0881 0.2330 1.0892 32716TIP3 H254723 10.544 9.937 0.817 -0.2388 0.4584 -2.2271 32717TIP3 OH254724 7.637 1.076 4.376 0.5028 -0.1613 0.0549 32717TIP3 H154725 7.604 1.148 4.323 0.8720 -0.2175 -0.2516 32717TIP3 H254726 7.618 0.998 4.324 0.4345 -0.2539 0.2199 32718TIP3 OH254727 10.254 6.252 12.169 -0.1087 -0.5207 0.0859 32718TIP3 H154728 10.341 6.258 12.208 -0.1726 -2.1971 0.5650 32718TIP3 H254729 10.256 6.171 12.119 -1.6778 -1.0544 0.8459 32719TIP3 OH254730 3.335 8.137 1.514 0.2659 -0.0876 -0.4323 32719TIP3 H154731 3.385 8.072 1.565 -0.7255 -0.1474 0.5267 32719TIP3 H254732 3.285 8.084 1.451 1.6971 0.0065 -1.6923 32720TIP3 OH254733 6.531 3.716 3.318 -0.0557 -0.1821 -0.5699 32720TIP3 H154734 6.449 3.729 3.366 0.9757 0.8601 0.9970 32720TIP3 H254735 6.523 3.628 3.281 -0.5804 -1.4382 2.2614 32721TIP3 OH254736 0.697 10.592 13.206 0.1052 0.3205 -0.4053 32721TIP3 H154737 0.740 10.557 13.128 1.8208 2.7894 -0.7073 32721TIP3 H254738 0.607 10.607 13.179 0.1184 -0.8992 -1.1921 32722TIP3 OH254739 8.581 5.416 12.998 -0.0797 0.2495 -0.3897 32722TIP3 H154740 8.581 5.434 13.092 -3.3447 1.3888 -0.4763 32722TIP3 H254741 8.627 5.333 12.989 3.2881 1.6330 1.7399 32723TIP3 OH254742 5.405 2.677 4.055 -0.5268 1.1236 -0.0979 32723TIP3 H154743 5.472 2.625 4.098 -1.4098 -0.3606 -0.4550 32723TIP3 H254744 5.324 2.655 4.101 -1.0450 1.5625 -0.7815 32724TIP3 OH254745 2.785 6.423 9.939 0.7204 0.2153 0.5393 32724TIP3 H154746 2.696 6.458 9.939 -0.0034 -1.2697 -2.4681 32724TIP3 H254747 2.832 6.476 9.874 1.3441 -0.5059 0.3909 32725TIP3 OH254748 7.526 7.256 0.279 0.0465 -0.6483 0.3751 32725TIP3 H154749 7.483 7.279 0.196 -0.1601 1.2835 0.9722 32725TIP3 H254750 7.458 7.265 0.345 0.8852 0.7661 1.1133 32726TIP3 OH254751 5.858 11.042 2.318 -0.4331 0.7867 0.5006 32726TIP3 H154752 5.778 11.043 2.371 0.4630 0.6882 1.8951 32726TIP3 H254753 5.844 10.972 2.255 -2.3568 2.2064 -0.7819 32727TIP3 OH254754 1.351 1.792 2.598 -0.4588 0.2290 0.3282 32727TIP3 H154755 1.296 1.800 2.676 -0.8630 -1.5792 0.2770 32727TIP3 H254756 1.428 1.744 2.628 -0.2651 0.1821 -0.2272 32728TIP3 OH254757 1.016 8.313 10.363 -0.2552 0.0988 0.0360 32728TIP3 H154758 1.072 8.373 10.411 -0.8055 0.9863 -0.4114 32728TIP3 H254759 0.967 8.265 10.431 0.2017 0.1364 0.3905 32729TIP3 OH254760 1.138 7.877 9.819 -0.7747 0.8881 0.0517 32729TIP3 H154761 1.127 7.958 9.769 -0.5284 1.8857 1.5654 32729TIP3 H254762 1.055 7.867 9.866 -0.5664 0.6201 0.3635 32730TIP3 OH254763 3.100 3.052 0.420 0.3272 0.4268 -0.0976 32730TIP3 H154764 3.063 3.024 0.337 -0.1086 -0.5535 0.4247 32730TIP3 H254765 3.046 3.127 0.447 -1.0420 -0.7260 0.4548 32731TIP3 OH254766 8.849 7.207 10.110 0.0662 -0.3350 0.0648 32731TIP3 H154767 8.857 7.111 10.111 -0.0489 -0.3450 -0.0147 32731TIP3 H254768 8.940 7.238 10.104 0.1783 -0.4193 1.1918 32732TIP3 OH254769 3.147 4.651 3.443 -0.0896 0.2048 -0.9444 32732TIP3 H154770 3.058 4.626 3.421 -0.8644 1.5631 0.3697 32732TIP3 H254771 3.159 4.737 3.402 0.6462 -0.0163 -1.2034 32733TIP3 OH254772 1.375 5.758 11.499 -0.1944 -0.5761 -0.7437 32733TIP3 H154773 1.421 5.819 11.441 -0.1951 -0.0778 -0.2340 32733TIP3 H254774 1.446 5.709 11.543 -0.1637 -0.3488 -0.5330 32734TIP3 OH254775 10.782 9.011 3.276 -0.1440 -0.3446 -0.3886 32734TIP3 H154776 10.750 9.025 3.187 0.9987 -0.2934 -0.8028 32734TIP3 H254777 10.846 8.940 3.268 1.3151 0.8566 0.0582 32735TIP3 OH254778 0.894 9.293 3.040 0.0618 -0.7662 -0.4162 32735TIP3 H154779 0.894 9.298 3.136 -0.0162 -2.2466 -0.3225 32735TIP3 H254780 0.928 9.206 3.020 0.5352 -0.2982 -1.7610 32736TIP3 OH254781 3.405 1.608 10.596 0.5835 0.5412 0.7651 32736TIP3 H154782 3.463 1.659 10.539 0.2137 0.6686 0.5017 32736TIP3 H254783 3.321 1.606 10.549 0.0875 1.1887 1.6043 32737TIP3 OH254784 0.365 0.615 0.613 -0.1168 0.2279 -0.0448 32737TIP3 H154785 0.300 0.617 0.683 -0.4996 -1.5950 -0.2725 32737TIP3 H254786 0.323 0.658 0.539 -0.6664 0.0047 0.1355 32738TIP3 OH254787 10.687 8.407 4.088 0.4304 0.5511 0.4577 32738TIP3 H154788 10.701 8.479 4.026 0.5964 -1.3918 -1.9067 32738TIP3 H254789 10.758 8.345 4.069 -0.6469 -0.9893 1.2496 32739TIP3 OH254790 3.433 5.011 11.653 0.1612 0.4074 0.6476 32739TIP3 H154791 3.365 5.021 11.585 -0.3925 -1.0345 0.9679 32739TIP3 H254792 3.416 5.083 11.713 0.4454 1.5103 -0.5342 32740TIP3 OH254793 1.625 11.513 0.764 0.3066 0.5713 -0.2152 32740TIP3 H154794 1.717 11.506 0.740 0.2695 2.1274 -0.8752 32740TIP3 H254795 1.613 11.443 0.828 1.3714 -1.1359 -1.7666 32741TIP3 OH254796 5.726 8.023 13.197 -0.4800 -0.3345 0.0167 32741TIP3 H154797 5.734 7.951 13.259 0.3568 0.2993 0.6662 32741TIP3 H254798 5.809 8.023 13.149 -0.3162 0.4306 0.2905 32742TIP3 OH254799 2.089 9.545 4.051 -0.8903 0.1852 -0.2398 32742TIP3 H154800 2.003 9.548 4.009 -0.5888 -1.8511 -1.1495 32742TIP3 H254801 2.084 9.609 4.122 -3.7073 -0.9597 0.7506 32743TIP3 OH254802 4.499 10.494 5.221 -0.0135 0.4326 0.1288 32743TIP3 H154803 4.538 10.579 5.245 -2.4049 2.0519 -1.3040 32743TIP3 H254804 4.536 10.475 5.135 0.4297 0.0604 0.3976 32744TIP3 OH254805 9.555 4.774 9.218 0.0415 -0.0892 0.1341 32744TIP3 H154806 9.622 4.719 9.256 1.8223 -0.0395 -2.6098 32744TIP3 H254807 9.586 4.864 9.233 -0.1507 -0.0129 0.0840 32745TIP3 OH254808 4.183 3.993 1.921 -0.0392 0.5025 0.0818 32745TIP3 H154809 4.217 3.995 2.011 -0.2340 1.9504 0.1445 32745TIP3 H254810 4.261 4.003 1.866 -0.0209 0.5663 0.1194 32746TIP3 OH254811 2.149 10.549 5.055 0.3548 0.1152 -0.0880 32746TIP3 H154812 2.206 10.626 5.052 1.8097 -0.8918 0.2043 32746TIP3 H254813 2.206 10.480 5.090 -1.2504 -0.7919 0.8450 32747TIP3 OH254814 6.099 4.741 3.305 -0.6676 -0.1896 0.1239 32747TIP3 H154815 6.088 4.709 3.394 -2.4487 0.4643 0.1957 32747TIP3 H254816 6.188 4.775 3.302 0.1022 -2.0137 1.0262 32748TIP3 OH254817 11.500 8.225 2.669 -0.4206 -0.1524 -0.3851 32748TIP3 H154818 11.593 8.209 2.653 -0.1548 1.3960 -0.5044 32748TIP3 H254819 11.494 8.241 2.763 -0.0649 2.5516 -0.7423 32749TIP3 OH254820 7.826 3.629 2.307 -0.1505 -0.1004 0.1091 32749TIP3 H154821 7.854 3.663 2.391 0.9409 0.5563 -0.4992 32749TIP3 H254822 7.733 3.608 2.319 -0.2711 0.9511 1.1568 32750TIP3 OH254823 7.119 3.566 13.287 0.7003 0.2581 0.3360 32750TIP3 H154824 7.080 3.511 13.219 0.5849 1.8960 -0.9836 32750TIP3 H254825 7.062 3.553 13.364 -0.2277 -0.2608 -0.4180 32751TIP3 OH254826 4.444 9.256 0.661 -0.3101 0.5423 -0.5886 32751TIP3 H154827 4.365 9.268 0.714 0.3004 1.9483 0.0530 32751TIP3 H254828 4.445 9.162 0.641 -0.7201 -0.0273 1.6988 32752TIP3 OH254829 2.388 4.728 4.017 -0.2733 -0.4184 -0.0559 32752TIP3 H154830 2.327 4.654 4.019 0.3661 -0.9826 -0.6987 32752TIP3 H254831 2.438 4.716 3.937 0.4098 0.2591 0.2484 32753TIP3 OH254832 0.244 3.503 0.819 0.6082 0.0591 -0.0624 32753TIP3 H154833 0.290 3.467 0.895 1.5888 1.1145 -0.1310 32753TIP3 H254834 0.199 3.581 0.853 1.5515 0.8887 -0.6685 32754TIP3 OH254835 11.194 7.562 0.075 -0.4709 0.1083 -0.0472 32754TIP3 H154836 11.229 7.650 0.058 -1.7450 0.3567 -1.6222 32754TIP3 H254837 11.263 7.503 0.044 -0.2410 0.5623 -0.4267 32755TIP3 OH254838 6.533 10.276 2.349 -0.0808 0.1389 0.2531 32755TIP3 H154839 6.561 10.185 2.337 -0.1265 0.2279 -0.6294 32755TIP3 H254840 6.551 10.317 2.264 -2.2893 0.3572 -0.1719 32756TIP3 OH254841 4.878 7.297 13.591 0.5012 -0.8916 -0.1400 32756TIP3 H154842 4.790 7.261 13.581 0.9464 -2.0443 -0.0251 32756TIP3 H254843 4.866 7.391 13.579 -0.8870 -0.9179 0.7956 32757TIP3 OH254844 0.776 10.247 0.210 -0.6419 -0.5145 -0.0831 32757TIP3 H154845 0.795 10.339 0.225 -1.6622 -0.1722 -0.7799 32757TIP3 H254846 0.712 10.223 0.277 0.5310 -1.0669 0.8730 32758TIP3 OH254847 5.769 10.051 0.127 -0.8235 0.2962 0.0600 32758TIP3 H154848 5.860 10.039 0.153 -0.7141 0.5442 -0.2090 32758TIP3 H254849 5.760 9.999 0.046 -0.8863 0.3775 0.0144 32759TIP3 OH254850 10.595 6.104 3.155 0.0054 -0.0647 -0.0479 32759TIP3 H154851 10.652 6.029 3.139 0.6576 0.1487 1.1378 32759TIP3 H254852 10.579 6.102 3.250 0.1947 1.3890 0.0348 32760TIP3 OH254853 6.435 4.423 10.542 -0.3548 -0.3957 0.2701 32760TIP3 H154854 6.447 4.430 10.637 0.6524 1.8593 0.0559 32760TIP3 H254855 6.354 4.373 10.532 -0.9147 -0.0144 2.3373 32761TIP3 OH254856 3.695 10.905 3.569 -0.1783 0.4987 0.5723 32761TIP3 H154857 3.784 10.920 3.537 0.5333 -1.2248 1.5976 32761TIP3 H254858 3.679 10.812 3.553 -0.4746 -0.0278 3.4005 32762TIP3 OH254859 10.705 0.366 1.904 -0.6792 -0.2065 -0.3823 32762TIP3 H154860 10.663 0.304 1.963 -1.9430 1.6931 0.8526 32762TIP3 H254861 10.662 0.450 1.923 1.0390 1.0939 -1.8328 32763TIP3 OH254862 5.215 8.602 3.616 -0.1178 0.4863 0.1782 32763TIP3 H154863 5.280 8.548 3.570 -0.8847 0.8534 -1.4013 32763TIP3 H254864 5.138 8.601 3.559 -0.6939 1.9726 0.8777 32764TIP3 OH254865 1.439 3.307 1.621 -0.5287 -0.3127 0.1640 32764TIP3 H154866 1.511 3.316 1.559 -0.1502 -0.8497 0.5123 32764TIP3 H254867 1.368 3.266 1.571 -1.5502 2.5432 -0.8876 32765TIP3 OH254868 10.165 3.550 0.447 -0.8046 -0.4557 -0.0400 32765TIP3 H154869 10.110 3.495 0.503 0.3809 -0.4794 1.1565 32765TIP3 H254870 10.150 3.639 0.479 -0.9120 -0.3487 -0.3863 32766TIP3 OH254871 11.538 2.899 4.944 0.0921 -0.1148 -0.1504 32766TIP3 H154872 11.461 2.886 4.998 0.1075 -0.3228 -0.1802 32766TIP3 H254873 11.611 2.903 5.006 -0.0618 1.1630 -0.0305 32767TIP3 OH254874 5.911 0.697 13.134 0.2625 -0.2274 -0.1056 32767TIP3 H154875 5.862 0.773 13.102 -0.1440 -0.9107 -1.1584 32767TIP3 H254876 5.946 0.725 13.219 0.0211 1.0869 -0.4179 32768TIP3 OH254877 1.295 2.387 2.286 0.0517 -0.7781 0.0433 32768TIP3 H154878 1.297 2.437 2.368 2.6547 -1.0054 0.2105 32768TIP3 H254879 1.383 2.350 2.279 0.0217 -0.4886 -3.0377 32769TIP3 OH254880 1.586 5.036 3.405 -0.3029 0.2289 -0.0054 32769TIP3 H154881 1.631 5.035 3.490 -0.5385 1.3824 0.1460 32769TIP3 H254882 1.555 5.126 3.396 0.1014 0.2315 -1.5280 32770TIP3 OH254883 2.543 2.611 0.922 -0.2525 0.2623 -0.0774 32770TIP3 H154884 2.610 2.553 0.886 -1.2303 -1.0306 0.1356 32770TIP3 H254885 2.490 2.554 0.978 -1.3734 1.3177 -0.0365 32771TIP3 OH254886 3.047 1.785 9.334 -0.0077 -0.8588 0.1391 32771TIP3 H154887 3.083 1.748 9.253 -1.9055 -3.0182 0.1935 32771TIP3 H254888 3.084 1.873 9.338 0.1566 -0.6587 -3.0747 32772TIP3 OH254889 5.008 8.556 11.124 0.0712 -0.6065 -0.0401 32772TIP3 H154890 4.995 8.616 11.051 -1.7937 0.9488 1.4678 32772TIP3 H254891 5.098 8.571 11.152 0.1568 0.2609 -0.7427 32773TIP3 OH254892 0.873 11.523 3.504 0.0940 -0.0380 0.4352 32773TIP3 H154893 0.789 11.500 3.464 0.0967 1.1207 -0.2789 32773TIP3 H254894 0.923 11.562 3.433 1.3734 -1.0107 0.7812 32774TIP3 OH254895 1.566 9.181 12.318 -0.1919 -0.1174 -0.1528 32774TIP3 H154896 1.536 9.211 12.404 -1.4599 -0.2448 -0.5236 32774TIP3 H254897 1.578 9.087 12.328 0.0001 -0.0764 -0.0137 32775TIP3 OH254898 5.177 5.892 0.355 -0.1956 0.1214 -0.5233 32775TIP3 H154899 5.250 5.911 0.296 -0.4255 1.5690 -0.3801 32775TIP3 H254900 5.209 5.822 0.412 0.7457 0.1012 -1.0677 32776TIP3 OH254901 4.435 3.655 0.757 -0.9765 0.1996 -0.3730 32776TIP3 H154902 4.419 3.590 0.688 -0.2235 -0.3636 -0.0343 32776TIP3 H254903 4.348 3.672 0.794 -1.1254 -1.1393 -0.0253 32777TIP3 OH254904 6.776 6.833 3.045 -0.2277 0.1974 -0.5387 32777TIP3 H154905 6.718 6.859 3.116 -1.2424 -0.3184 -1.1570 32777TIP3 H254906 6.721 6.835 2.967 0.3519 -1.1528 -1.0132 32778TIP3 OH254907 10.050 6.415 3.514 0.4036 -0.3790 0.1541 32778TIP3 H154908 9.961 6.447 3.497 0.3897 0.7861 2.0933 32778TIP3 H254909 10.105 6.463 3.452 -0.1149 0.2897 0.2058 32779TIP3 OH254910 5.716 6.587 2.071 -0.0646 -0.4147 0.3467 32779TIP3 H154911 5.796 6.623 2.032 0.5693 -1.2421 0.8558 32779TIP3 H254912 5.747 6.521 2.132 -1.1743 -1.7924 -0.5157 32780TIP3 OH254913 0.461 3.467 11.478 -0.7145 -0.2823 0.3458 32780TIP3 H154914 0.538 3.498 11.526 0.4320 -1.8715 -0.3675 32780TIP3 H254915 0.465 3.372 11.487 0.2028 -0.7978 -3.7396 32781TIP3 OH254916 7.162 7.056 2.019 0.1358 0.7879 -0.3695 32781TIP3 H154917 7.225 7.051 1.947 -1.2038 -0.5110 -1.5160 32781TIP3 H254918 7.201 7.004 2.089 0.0465 -0.6284 -1.3319 32782TIP3 OH254919 10.050 6.658 8.583 0.3673 0.7913 -0.0359 32782TIP3 H154920 10.009 6.685 8.500 0.4077 0.7133 -0.0810 32782TIP3 H254921 9.991 6.693 8.650 -1.3658 -1.7504 -0.1095 32783TIP3 OH254922 3.101 10.450 1.072 0.0746 0.0004 -0.1707 32783TIP3 H154923 3.185 10.481 1.106 0.5374 -0.4733 -0.8562 32783TIP3 H254924 3.083 10.510 0.999 0.2230 -0.3992 -0.5375 32784TIP3 OH254925 6.988 11.123 12.256 -0.3837 -0.0567 -0.0259 32784TIP3 H154926 7.022 11.207 12.226 -1.2741 1.2915 2.4435 32784TIP3 H254927 6.905 11.113 12.210 0.5399 -0.5160 -1.6682 32785TIP3 OH254928 1.449 10.098 5.249 0.0341 -0.3282 0.1014 32785TIP3 H154929 1.362 10.120 5.215 0.5147 0.1885 -0.8603 32785TIP3 H254930 1.464 10.160 5.320 -0.4712 -0.5751 0.4287 32786TIP3 OH254931 6.925 8.787 0.785 0.0156 -0.8469 0.4514 32786TIP3 H154932 6.939 8.731 0.861 0.2739 -1.7245 -0.2293 32786TIP3 H254933 7.009 8.787 0.738 0.2851 0.7881 0.8630 32787TIP3 OH254934 10.760 3.260 10.171 -0.4831 0.3626 0.0420 32787TIP3 H154935 10.773 3.186 10.230 2.3144 -1.2581 -2.3635 32787TIP3 H254936 10.848 3.293 10.155 -1.3837 2.2069 -1.4609 32788TIP3 OH254937 6.250 1.662 0.088 0.1088 -0.5374 1.1171 32788TIP3 H154938 6.260 1.569 0.109 -1.1632 -1.4390 -1.7809 32788TIP3 H254939 6.166 1.686 0.127 -0.4085 -1.1055 0.3697 32789TIP3 OH254940 4.540 2.502 3.854 -0.0839 -0.1207 0.3341 32789TIP3 H154941 4.452 2.491 3.817 -0.5389 1.1049 0.9657 32789TIP3 H254942 4.597 2.451 3.798 -1.2391 -1.1520 0.0531 32790TIP3 OH254943 1.669 10.629 2.682 0.2866 0.2245 -0.2189 32790TIP3 H154944 1.691 10.609 2.591 -0.5825 -1.3291 -0.1252 32790TIP3 H254945 1.594 10.573 2.701 -0.2374 1.3138 1.1380 32791TIP3 OH254946 2.899 0.812 12.825 -0.4212 0.6790 -0.1004 32791TIP3 H154947 2.964 0.787 12.892 -2.0032 -1.7535 0.6251 32791TIP3 H254948 2.853 0.886 12.864 -0.7356 -0.1525 1.1512 32792TIP3 OH254949 1.858 3.241 1.079 -0.1189 -0.4850 -0.1379 32792TIP3 H154950 1.833 3.246 0.987 1.0664 0.6920 -0.4300 32792TIP3 H254951 1.805 3.170 1.115 0.1649 -1.6895 -1.9742 32793TIP3 OH254952 7.528 10.255 11.580 -0.3868 -0.5560 -0.3131 32793TIP3 H154953 7.471 10.196 11.630 -1.1933 -0.6002 -1.2411 32793TIP3 H254954 7.491 10.342 11.594 -1.3672 -0.7014 -1.7509 32794TIP3 OH254955 0.852 5.345 0.786 -0.1224 0.1900 -0.3175 32794TIP3 H154956 0.820 5.409 0.724 -0.6794 -0.4928 -0.7524 32794TIP3 H254957 0.776 5.322 0.839 0.0485 -0.1765 -0.2251 32795TIP3 OH254958 7.885 11.496 0.067 0.4220 -0.2666 0.1715 32795TIP3 H154959 7.834 11.526 -0.008 0.6135 -1.0080 -0.2581 32795TIP3 H254960 7.954 11.562 0.076 -0.7636 0.9072 0.9477 32796TIP3 OH254961 1.844 9.166 4.224 0.4281 0.6695 -0.4821 32796TIP3 H154962 1.938 9.184 4.233 0.6499 -0.7869 0.4932 32796TIP3 H254963 1.802 9.222 4.289 0.9622 -1.0298 1.4333 32797TIP3 OH254964 9.248 11.518 4.664 -0.3118 -0.4178 0.3149 32797TIP3 H154965 9.217 11.533 4.754 -1.1029 0.4906 -0.0880 32797TIP3 H254966 9.343 11.514 4.672 -0.3264 0.4114 1.1056 32798TIP3 OH254967 2.937 0.127 2.813 -0.4251 0.4175 0.1128 32798TIP3 H154968 2.845 0.103 2.820 -0.6113 1.2979 0.8130 32798TIP3 H254969 2.958 0.169 2.897 -0.0036 2.2746 -0.8785 32799TIP3 OH254970 3.546 2.581 3.315 -0.3069 0.0003 0.3408 32799TIP3 H154971 3.489 2.529 3.258 0.4155 0.0299 -0.4194 32799TIP3 H254972 3.632 2.541 3.306 -0.1138 0.2157 1.1597 32800TIP3 OH254973 6.140 7.378 2.574 -0.3026 -0.1475 -0.3245 32800TIP3 H154974 6.094 7.305 2.533 0.1438 -0.5716 -0.0958 32800TIP3 H254975 6.191 7.337 2.644 -0.1390 0.4023 -0.1157 32801TIP3 OH254976 7.773 7.050 12.052 -0.0388 -0.3802 -0.1174 32801TIP3 H154977 7.699 7.099 12.086 0.3506 0.6597 -0.7021 32801TIP3 H254978 7.840 7.056 12.121 0.0381 -0.0034 -0.2231 32802TIP3 OH254979 9.800 9.201 12.449 -0.0992 0.7562 0.1054 32802TIP3 H154980 9.849 9.121 12.465 0.8730 1.1664 -0.7254 32802TIP3 H254981 9.853 9.250 12.386 -0.8740 1.8680 0.2790 32803TIP3 OH254982 3.339 0.401 11.695 0.0038 -0.3875 0.1255 32803TIP3 H154983 3.307 0.480 11.739 0.0585 -1.2099 1.7146 32803TIP3 H254984 3.290 0.398 11.613 -0.7383 0.7534 0.4952 32804TIP3 OH254985 6.032 10.047 13.535 0.1133 0.5058 0.2451 32804TIP3 H154986 5.964 10.108 13.506 -0.4497 0.3565 1.2439 32804TIP3 H254987 5.991 9.961 13.529 0.3351 0.3815 0.5243 32805TIP3 OH254988 10.742 2.252 10.763 -0.2180 0.0945 0.3963 32805TIP3 H154989 10.827 2.294 10.775 0.5004 -0.8513 -1.1036 32805TIP3 H254990 10.683 2.300 10.821 0.9932 1.7795 0.2960 32806TIP3 OH254991 0.099 8.822 10.008 0.0197 0.0848 -0.1195 32806TIP3 H154992 0.106 8.750 9.945 1.5761 0.4396 -0.3753 32806TIP3 H254993 0.176 8.876 9.992 -0.0004 0.6469 1.5286 32807TIP3 OH254994 2.347 2.869 2.940 0.0138 -0.8977 -0.1747 32807TIP3 H154995 2.347 2.929 3.014 2.3016 -0.8612 -0.1443 32807TIP3 H254996 2.431 2.823 2.945 0.5813 -0.4284 -3.1006 32808TIP3 OH254997 8.436 8.645 13.280 0.0421 0.0446 -0.2969 32808TIP3 H154998 8.426 8.668 13.373 0.1284 -0.0440 -0.2656 32808TIP3 H254999 8.522 8.602 13.276 -0.4719 -1.0139 -0.2162 32809TIP3 OH255000 3.904 0.471 0.058 -0.0979 -0.2337 0.6914 32809TIP3 H155001 3.941 0.525 0.128 -1.1306 -0.2215 1.2533 32809TIP3 H255002 3.846 0.530 0.010 1.7407 0.1840 -1.1858 32810TIP3 OH255003 5.744 3.132 2.203 -0.3199 0.0037 -0.3002 32810TIP3 H155004 5.697 3.102 2.125 -0.4815 -0.0559 -0.1769 32810TIP3 H255005 5.787 3.213 2.174 0.1015 -0.3284 -0.6269 32811TIP3 OH255006 0.839 8.912 3.849 -0.3116 -0.6885 -0.7102 32811TIP3 H155007 0.848 8.995 3.802 -0.0291 0.4199 1.2207 32811TIP3 H255008 0.908 8.914 3.915 -1.9113 -1.2718 1.0504 32812TIP3 OH255009 1.749 1.189 13.442 0.1083 -0.2023 -0.4068 32812TIP3 H155010 1.733 1.103 13.479 0.6854 0.7123 2.2216 32812TIP3 H255011 1.831 1.179 13.393 1.1229 -0.7917 1.3384 32813TIP3 OH255012 3.243 7.666 3.275 -0.2899 -0.1964 -0.1259 32813TIP3 H155013 3.323 7.617 3.295 -1.1938 -1.0875 1.4558 32813TIP3 H255014 3.173 7.601 3.282 -1.1778 0.5622 -1.5187 32814TIP3 OH255015 11.487 0.177 3.295 -0.3967 -0.1165 0.5115 32814TIP3 H155016 11.464 0.195 3.203 -1.1790 2.8478 1.1705 32814TIP3 H255017 11.581 0.194 3.300 0.1630 -2.6145 -0.1475 32815TIP3 OH255018 10.709 9.732 9.752 0.1160 -0.7124 0.6189 32815TIP3 H155019 10.735 9.675 9.680 -1.3088 2.3702 -2.6642 32815TIP3 H255020 10.619 9.706 9.773 -0.1039 -0.4844 -0.0275 32816TIP3 OH255021 5.744 7.820 1.030 -0.0391 -0.1361 -0.2891 32816TIP3 H155022 5.820 7.868 1.064 0.2063 -0.6385 -0.1192 32816TIP3 H255023 5.682 7.817 1.103 -1.0017 1.8371 -0.9557 32817TIP3 OH255024 5.980 2.973 1.515 -0.0835 0.6094 0.0015 32817TIP3 H155025 5.967 2.931 1.429 0.0357 -2.1971 1.2324 32817TIP3 H255026 6.013 3.060 1.494 -0.7088 0.2894 -2.8076 32818TIP3 OH255027 6.363 4.386 4.465 -0.7639 -0.2577 -0.3350 32818TIP3 H155028 6.365 4.291 4.472 1.6206 -0.2030 0.8610 32818TIP3 H255029 6.358 4.417 4.555 -0.4864 0.7468 -0.6523 32819TIP3 OH255030 10.455 8.055 10.335 -0.1947 -0.4196 0.2312 32819TIP3 H155031 10.463 8.037 10.428 -1.0847 -0.4028 0.3215 32819TIP3 H255032 10.362 8.076 10.322 0.4238 2.6375 -0.1060 32820TIP3 OH255033 8.319 6.655 1.188 0.5034 -0.0277 0.4800 32820TIP3 H155034 8.309 6.585 1.252 1.6279 -1.0569 -0.4226 32820TIP3 H255035 8.307 6.612 1.103 -1.2860 1.3593 -0.0385 32821TIP3 OH255036 1.386 4.435 3.072 0.0886 0.1523 -0.1833 32821TIP3 H155037 1.295 4.407 3.056 0.2601 -0.3848 -0.2388 32821TIP3 H255038 1.388 4.526 3.043 -0.5334 0.2888 0.1842 32822TIP3 OH255039 4.247 0.401 12.349 -0.3544 -0.5672 -0.1125 32822TIP3 H155040 4.329 0.409 12.300 0.2108 -1.5014 0.6470 32822TIP3 H255041 4.179 0.396 12.282 0.3941 -1.7714 -0.8133 32823TIP3 OH255042 2.046 11.388 1.506 0.0085 0.0715 0.1025 32823TIP3 H155043 2.036 11.393 1.601 -1.2721 -0.8310 0.0414 32823TIP3 H255044 1.960 11.413 1.471 -0.1655 -1.5319 -0.7377 32824TIP3 OH255045 1.529 9.297 2.707 -0.1456 -0.0431 0.2400 32824TIP3 H155046 1.595 9.365 2.698 -1.3669 1.1971 0.3863 32824TIP3 H255047 1.579 9.216 2.718 1.3341 0.7358 -0.5236 32825TIP3 OH255048 8.016 9.174 0.837 -0.4490 -0.7494 -0.0823 32825TIP3 H155049 8.098 9.134 0.866 0.0438 -1.7633 -2.5571 32825TIP3 H255050 8.044 9.249 0.784 -0.9175 -2.2227 -2.5887 32826TIP3 OH255051 4.357 5.607 0.132 0.2384 -0.4308 0.2225 32826TIP3 H155052 4.375 5.521 0.171 -1.7099 0.0160 2.3187 32826TIP3 H255053 4.290 5.589 0.065 -2.3569 -0.3235 2.6171 32827TIP3 OH255054 10.519 9.942 4.359 -0.2759 -0.3910 -0.4093 32827TIP3 H155055 10.521 9.853 4.395 1.1923 -0.4036 -0.4625 32827TIP3 H255056 10.435 9.948 4.315 -0.7782 -1.4458 0.3625 32828TIP3 OH255057 7.281 5.627 3.802 -0.2125 -0.2726 -0.5209 32828TIP3 H155058 7.284 5.532 3.819 0.6556 -0.4229 -1.4303 32828TIP3 H255059 7.271 5.666 3.888 0.6971 -1.1458 0.0048 32829TIP3 OH255060 0.327 6.221 4.415 -0.2191 0.3056 -0.0078 32829TIP3 H155061 0.315 6.140 4.464 -1.0222 0.4370 0.0267 32829TIP3 H255062 0.348 6.287 4.482 -0.2044 0.2567 0.0358 32830TIP3 OH255063 3.728 9.633 0.217 -0.2546 -0.1673 0.2956 32830TIP3 H155064 3.792 9.680 0.163 -0.4070 -0.7403 -0.3999 32830TIP3 H255065 3.711 9.552 0.169 1.0732 -1.6278 2.1620 32831TIP3 OH255066 7.783 7.551 3.801 -0.0505 -0.1286 -0.3747 32831TIP3 H155067 7.784 7.602 3.881 1.2764 -1.4038 0.4578 32831TIP3 H255068 7.860 7.495 3.806 1.0347 0.8971 -3.3250 32832TIP3 OH255069 5.999 0.361 0.738 0.2319 -0.5733 0.1601 32832TIP3 H155070 5.967 0.351 0.649 -1.1338 -0.0020 0.5753 32832TIP3 H255071 5.988 0.274 0.777 -0.8160 -0.3864 0.2952 32833TIP3 OH255072 2.417 3.129 13.070 -0.4953 0.3598 0.4937 32833TIP3 H155073 2.347 3.065 13.058 0.1855 -0.2467 -0.2821 32833TIP3 H255074 2.497 3.080 13.056 0.1414 0.8921 2.0488 32834TIP3 OH255075 10.527 9.692 0.290 0.3323 -0.2217 0.2876 32834TIP3 H155076 10.466 9.757 0.255 2.0609 1.9496 1.0063 32834TIP3 H255077 10.505 9.611 0.245 -2.8885 0.4764 0.3789 32835TIP3 OH255078 1.466 6.932 1.539 -0.2083 0.3220 -0.0470 32835TIP3 H155079 1.530 6.899 1.601 0.4235 0.3884 -0.6549 32835TIP3 H255080 1.498 6.903 1.453 -1.8004 -0.9823 -0.2479 32836TIP3 OH255081 5.534 8.963 10.552 -0.5932 0.2165 0.5859 32836TIP3 H155082 5.602 8.982 10.617 -1.1084 2.1489 0.6203 32836TIP3 H255083 5.460 8.931 10.604 -0.3503 -0.0668 0.7562 32837TIP3 OH255084 1.814 6.954 12.555 0.0662 0.1182 0.2121 32837TIP3 H155085 1.874 6.890 12.518 -2.2223 -1.3940 -1.1086 32837TIP3 H255086 1.802 6.927 12.646 0.2849 -0.4374 0.0775 32838TIP3 OH255087 1.981 3.522 13.396 -0.4331 -0.4900 0.1112 32838TIP3 H155088 1.943 3.587 13.337 1.4135 0.9893 0.4444 32838TIP3 H255089 2.044 3.474 13.341 -0.0263 -0.3377 0.4362 32839TIP3 OH255090 1.355 3.804 1.004 0.0280 -0.2991 0.2611 32839TIP3 H155091 1.411 3.792 1.081 -0.8777 1.1792 1.2191 32839TIP3 H255092 1.293 3.731 1.008 0.0369 -0.2788 0.9048 32840TIP3 OH255093 6.145 10.245 3.141 0.2725 0.0631 0.8338 32840TIP3 H155094 6.065 10.249 3.088 0.3283 -1.4543 0.5828 32840TIP3 H255095 6.114 10.235 3.231 0.1651 -0.8120 0.7073 32841TIP3 OH255096 1.788 1.781 0.225 0.7064 -0.2668 -0.7486 32841TIP3 H155097 1.757 1.783 0.315 0.2672 0.6017 -0.9085 32841TIP3 H255098 1.743 1.854 0.182 2.4879 0.6732 -1.1422 32842TIP3 OH255099 9.681 10.206 10.476 -0.1675 -0.1149 0.1418 32842TIP3 H155100 9.679 10.301 10.479 -1.0315 -0.0897 -0.6405 32842TIP3 H255101 9.612 10.178 10.535 -1.6916 -0.1623 -1.5727 32843TIP3 OH255102 5.479 11.325 3.364 -0.6290 -0.5163 -0.1349 32843TIP3 H155103 5.438 11.397 3.412 1.2959 0.0040 0.8297 32843TIP3 H255104 5.456 11.247 3.414 0.9952 -0.0254 1.4960 32844TIP3 OH255105 3.565 3.357 10.564 -0.1174 0.0658 -0.0448 32844TIP3 H155106 3.475 3.330 10.581 -0.1652 0.7113 0.7698 32844TIP3 H255107 3.574 3.354 10.469 -0.5671 -1.3648 -0.0686 32845TIP3 OH255108 3.085 2.027 3.585 -0.4686 -0.6135 -0.4522 32845TIP3 H155109 3.013 1.990 3.534 -0.0460 -1.3220 -0.5427 32845TIP3 H255110 3.142 1.952 3.604 0.9230 0.1501 -1.4939 32846TIP3 OH255111 9.340 7.024 13.579 0.2132 0.4172 0.2316 32846TIP3 H155112 9.343 7.104 13.526 -0.0156 1.6765 2.0049 32846TIP3 H255113 9.426 6.983 13.566 0.1446 0.6692 -1.1020 32847TIP3 OH255114 0.558 0.875 3.734 0.0844 -0.0310 0.2832 32847TIP3 H155115 0.481 0.909 3.779 0.3515 1.5539 -0.3789 32847TIP3 H255116 0.551 0.780 3.742 -1.9083 0.0788 0.2772 32848TIP3 OH255117 0.975 5.234 12.823 -1.2217 0.2123 -0.4446 32848TIP3 H155118 0.993 5.173 12.751 0.6670 -0.7836 0.8076 32848TIP3 H255119 0.883 5.218 12.845 -0.4021 -3.5986 0.9928 32849TIP3 OH255120 7.122 9.763 4.154 0.1295 -0.2176 0.3454 32849TIP3 H155121 7.053 9.724 4.208 0.8786 0.6793 2.0102 32849TIP3 H255122 7.119 9.714 4.072 -3.3243 0.5903 -0.1651 32850TIP3 OH255123 6.845 4.411 4.283 0.4454 0.1560 -0.2096 32850TIP3 H155124 6.752 4.412 4.261 0.4681 0.4449 -0.2973 32850TIP3 H255125 6.858 4.488 4.338 0.0432 -1.4433 2.2707 32851TIP3 OH255126 9.752 5.069 3.276 0.0790 -0.0405 -0.0704 32851TIP3 H155127 9.843 5.086 3.251 -0.0849 0.2721 -0.4586 32851TIP3 H255128 9.716 5.156 3.295 -0.1624 -0.1554 0.0008 32852TIP3 OH255129 7.474 6.727 13.126 0.6832 0.2953 -0.4086 32852TIP3 H155130 7.500 6.706 13.215 2.8336 2.4083 -0.4279 32852TIP3 H255131 7.495 6.649 13.075 1.3766 -0.1989 0.6132 32853TIP3 OH255132 2.355 1.370 4.661 0.6230 0.3421 0.0846 32853TIP3 H155133 2.441 1.368 4.704 0.3301 0.7845 0.6954 32853TIP3 H255134 2.292 1.366 4.732 0.1265 0.2661 -0.3503 32854TIP3 OH255135 4.648 2.008 12.851 -0.6574 -0.5755 0.2229 32854TIP3 H155136 4.716 2.043 12.908 -0.6231 0.0694 -0.2070 32854TIP3 H255137 4.641 1.916 12.876 0.0636 -0.5423 0.5696 32855TIP3 OH255138 9.280 4.661 0.368 0.3208 0.4654 0.4377 32855TIP3 H155139 9.328 4.636 0.290 1.0112 0.8131 0.7429 32855TIP3 H255140 9.191 4.677 0.337 0.4466 0.0209 -0.1683 32856TIP3 OH255141 1.376 10.901 3.909 -0.8328 -0.3627 -0.0263 32856TIP3 H155142 1.350 10.852 3.987 -0.4184 -0.6404 -0.0612 32856TIP3 H255143 1.443 10.962 3.940 0.7182 -1.7385 -0.4766 32857TIP3 OH255144 10.995 9.317 1.350 -0.8239 0.8279 -0.3624 32857TIP3 H155145 11.069 9.362 1.391 -0.4402 0.9516 -1.1763 32857TIP3 H255146 10.940 9.290 1.424 0.4250 0.0306 0.3151 32858TIP3 OH255147 2.296 5.070 3.953 -0.3336 1.0903 -0.3311 32858TIP3 H155148 2.219 5.080 4.009 0.7277 1.1623 1.1584 32858TIP3 H255149 2.271 5.002 3.890 -0.4777 -1.4648 2.2781 32859TIP3 OH255150 11.524 0.719 0.202 0.1862 -0.0405 -0.1908 32859TIP3 H155151 11.496 0.646 0.257 -0.1965 -1.7222 -2.4575 32859TIP3 H255152 11.448 0.776 0.197 0.0095 -0.2081 0.4859 32860TIP3 OH255153 7.656 10.536 3.654 0.4675 0.8078 0.1095 32860TIP3 H155154 7.701 10.523 3.737 0.8143 3.2664 0.4031 32860TIP3 H255155 7.577 10.586 3.677 -0.5438 -0.3027 -0.8186 32861TIP3 OH255156 9.894 2.843 1.700 -0.3724 -0.0397 0.1068 32861TIP3 H155157 9.809 2.816 1.734 0.1829 -0.4822 1.1925 32861TIP3 H255158 9.919 2.774 1.639 -1.1389 0.5018 -0.8682 32862TIP3 OH255159 2.931 6.285 12.269 -0.0124 0.0698 -0.2801 32862TIP3 H155160 2.859 6.334 12.230 -0.0519 -0.6692 -1.1667 32862TIP3 H255161 2.913 6.193 12.248 -0.2137 -0.4228 1.7753 32863TIP3 OH255162 4.744 1.911 2.626 0.2164 0.8674 -0.4016 32863TIP3 H155163 4.698 1.989 2.658 -1.0715 -0.1335 0.2634 32863TIP3 H255164 4.777 1.869 2.705 -0.2952 0.0206 -0.6284 32864TIP3 OH255165 1.420 3.472 4.745 0.0492 -0.1066 0.1009 32864TIP3 H155166 1.425 3.376 4.741 -2.4408 -0.2861 -3.3758 32864TIP3 H255167 1.331 3.490 4.776 0.3411 1.0722 0.2727 32865TIP3 OH255168 1.939 2.553 9.479 0.1025 0.2368 -0.4306 32865TIP3 H155169 2.026 2.571 9.515 0.0093 0.5347 -0.3527 32865TIP3 H255170 1.883 2.622 9.515 -0.0665 0.3304 -0.8655 32866TIP3 OH255171 9.528 7.258 1.812 0.4292 0.4804 0.0255 32866TIP3 H155172 9.546 7.171 1.846 2.6111 1.3014 1.1859 32866TIP3 H255173 9.543 7.251 1.718 -2.3586 -1.0251 -0.4155 32867TIP3 OH255174 2.258 9.475 2.588 0.4127 -0.1036 0.4154 32867TIP3 H155175 2.315 9.399 2.575 1.3419 0.7862 -0.9309 32867TIP3 H255176 2.312 9.537 2.638 -0.3172 -0.2659 1.4508 32868TIP3 OH255177 4.098 7.755 10.608 0.2118 0.6527 -0.2824 32868TIP3 H155178 4.088 7.662 10.585 1.5601 0.7991 -1.6317 32868TIP3 H255179 4.081 7.758 10.702 2.8226 -1.4434 0.3877 32869TIP3 OH255180 10.976 1.030 3.131 0.7515 0.5700 0.5392 32869TIP3 H155181 10.938 0.951 3.092 1.7116 1.0132 -1.4011 32869TIP3 H255182 10.984 1.008 3.224 -2.2631 -0.2757 0.7180 32870TIP3 OH255183 2.106 0.050 9.685 0.0936 -0.2053 0.4786 32870TIP3 H155184 2.023 0.027 9.645 -0.5224 1.0732 0.9873 32870TIP3 H255185 2.106 0.003 9.769 -0.3492 0.1958 0.7059 32871TIP3 OH255186 7.811 9.078 4.182 0.0175 0.2173 0.5453 32871TIP3 H155187 7.822 9.033 4.098 0.9101 1.7604 -0.2196 32871TIP3 H255188 7.883 9.046 4.236 -0.4833 -0.6865 0.6966 32872TIP3 OH255189 5.289 3.861 0.653 -0.5834 0.3979 0.3451 32872TIP3 H155190 5.278 3.771 0.684 2.6074 -1.2852 -2.6445 32872TIP3 H255191 5.370 3.891 0.692 -0.4187 1.0701 -0.4719 32873TIP3 OH255192 9.269 3.208 2.308 -0.2479 -0.0671 -0.4879 32873TIP3 H155193 9.334 3.212 2.238 0.8145 0.6596 0.5025 32873TIP3 H255194 9.271 3.295 2.348 -1.9039 0.0032 -0.4769 32874TIP3 OH255195 1.890 6.454 3.985 -0.4260 -0.4683 -0.3138 32874TIP3 H155196 1.801 6.468 3.954 -1.1476 -1.9385 0.9435 32874TIP3 H255197 1.912 6.365 3.959 -0.1296 -0.8622 1.1699 32875TIP3 OH255198 4.810 10.602 0.901 0.0823 -0.4694 0.7849 32875TIP3 H155199 4.864 10.596 0.823 0.4281 3.9405 0.4485 32875TIP3 H255200 4.727 10.560 0.876 1.0519 -1.4454 -0.9922 32876TIP3 OH255201 3.363 4.684 0.949 0.2881 0.3703 0.0856 32876TIP3 H155202 3.443 4.700 0.900 -0.2752 -0.2103 -1.0592 32876TIP3 H255203 3.387 4.620 1.016 0.5590 -0.5850 -0.9077 32877TIP3 OH255204 9.941 6.626 3.758 0.5962 0.1825 -0.0836 32877TIP3 H155205 10.007 6.592 3.819 -0.1466 1.3845 1.4625 32877TIP3 H255206 9.897 6.547 3.724 3.0568 -0.6681 -1.5140 32878TIP3 OH255207 6.030 3.509 12.346 0.1680 -0.0031 0.0515 32878TIP3 H155208 5.989 3.469 12.269 -2.7471 0.0434 1.4526 32878TIP3 H255209 6.037 3.602 12.323 2.1105 -0.3890 -1.2025 32879TIP3 OH255210 1.989 0.199 0.865 -0.6135 0.2676 0.0629 32879TIP3 H155211 1.988 0.170 0.956 1.8430 -0.2570 -0.0153 32879TIP3 H255212 2.052 0.271 0.863 -0.4508 0.1138 -1.2541 32880TIP3 OH255213 0.174 11.171 3.012 -0.5606 0.2509 0.2687 32880TIP3 H155214 0.137 11.120 3.084 -0.5533 0.2139 0.2463 32880TIP3 H255215 0.173 11.112 2.937 -0.5268 0.2736 0.2495 32881TIP3 OH255216 10.622 5.268 4.561 0.0009 -0.0291 -0.3252 32881TIP3 H155217 10.611 5.176 4.585 0.4819 0.2316 0.9429 32881TIP3 H255218 10.537 5.308 4.581 0.2594 0.0956 0.5616 32882TIP3 OH255219 2.759 5.201 12.722 -0.4454 -0.6242 0.0498 32882TIP3 H155220 2.695 5.253 12.769 0.0376 0.5140 -0.5010 32882TIP3 H255221 2.709 5.155 12.654 -0.7920 -0.3885 0.1502 32883TIP3 OH255222 5.579 0.864 2.992 -0.1677 -0.5537 0.1336 32883TIP3 H155223 5.606 0.939 2.938 -0.0289 0.7177 1.8698 32883TIP3 H255224 5.513 0.819 2.939 1.5254 -0.6780 -1.9880 32884TIP3 OH255225 2.259 1.542 3.066 -0.0051 -0.9340 0.2184 32884TIP3 H155226 2.340 1.585 3.040 -0.5521 -0.8580 -1.5230 32884TIP3 H255227 2.205 1.612 3.103 0.0416 -0.5982 -0.3326 32885TIP3 OH255228 7.469 4.485 9.701 0.3189 -0.4569 -0.1073 32885TIP3 H155229 7.513 4.500 9.617 0.2972 2.9660 0.3677 32885TIP3 H255230 7.376 4.500 9.682 0.4117 1.2929 0.6445 32886TIP3 OH255231 5.855 7.994 4.207 0.3437 0.0715 0.0352 32886TIP3 H155232 5.779 8.040 4.173 0.6034 1.0081 0.7057 32886TIP3 H255233 5.842 7.989 4.301 1.2879 0.5917 0.2098 32887TIP3 OH255234 3.953 2.304 1.765 -0.7021 -0.2351 -0.2973 32887TIP3 H155235 4.000 2.336 1.688 0.9810 -1.0035 0.3647 32887TIP3 H255236 3.960 2.209 1.760 -0.3925 -0.2857 0.8996 32888TIP3 OH255237 8.303 9.158 2.905 -0.1200 -0.0810 -0.3112 32888TIP3 H155238 8.326 9.172 2.997 0.9921 -0.9767 -0.4283 32888TIP3 H255239 8.285 9.064 2.899 2.0911 -0.5160 -1.4246 32889TIP3 OH255240 2.415 0.328 5.229 0.3971 0.5285 0.1836 32889TIP3 H155241 2.476 0.265 5.267 -0.3990 0.2262 0.9978 32889TIP3 H255242 2.354 0.274 5.178 1.0663 0.8717 -1.0191 32890TIP3 OH255243 9.038 0.992 2.185 0.2093 0.0210 -0.1491 32890TIP3 H155244 8.977 0.937 2.136 -0.2818 -0.3185 0.8021 32890TIP3 H255245 9.054 0.943 2.266 1.4543 0.2896 -0.2214 32891TIP3 OH255246 5.838 10.410 11.192 -0.2356 0.6870 0.5097 32891TIP3 H155247 5.884 10.491 11.212 1.8416 0.3837 -2.3128 32891TIP3 H255248 5.867 10.349 11.259 1.0647 1.3697 0.6051 32892TIP3 OH255249 4.285 7.939 13.373 -0.2376 0.4215 -0.2080 32892TIP3 H155250 4.227 7.870 13.342 0.8087 -0.9635 0.7659 32892TIP3 H255251 4.232 7.990 13.435 -1.1309 0.7527 -1.2167 32893TIP3 OH255252 5.137 0.682 4.382 0.1920 0.1470 -0.1697 32893TIP3 H155253 5.100 0.766 4.355 -0.2744 -0.0618 -0.1895 32893TIP3 H255254 5.232 0.695 4.377 0.1187 0.4499 -0.8672 32894TIP3 OH255255 2.117 7.755 3.151 0.6705 0.1947 -0.3379 32894TIP3 H155256 2.036 7.733 3.105 0.1955 0.2328 0.4669 32894TIP3 H255257 2.158 7.671 3.170 0.4316 0.1376 -0.0681 32895TIP3 OH255258 6.058 0.102 5.012 -0.4128 -0.2058 0.1573 32895TIP3 H155259 6.042 0.043 5.086 0.0580 0.3929 0.7508 32895TIP3 H255260 5.986 0.165 5.016 0.1658 0.4343 0.7363 32896TIP3 OH255261 9.961 6.580 0.035 -0.5447 0.6186 0.5530 32896TIP3 H155262 10.020 6.613 -0.033 -0.1741 -0.7265 0.1838 32896TIP3 H255263 10.020 6.550 0.105 -0.8879 1.0980 1.0577 32897TIP3 OH255264 2.103 5.169 0.444 -0.1189 0.4818 0.3136 32897TIP3 H155265 2.068 5.094 0.396 -0.8062 -0.1094 1.6692 32897TIP3 H255266 2.096 5.242 0.383 1.1859 -0.6543 -1.2800 32898TIP3 OH255267 11.046 9.185 13.552 0.6331 0.0132 -0.3095 32898TIP3 H155268 11.078 9.136 13.476 1.2828 1.7229 -1.1924 32898TIP3 H255269 11.122 9.236 13.581 -0.0766 0.6684 0.4426 32899TIP3 OH255270 1.322 7.218 2.799 0.5153 -0.4778 -0.3177 32899TIP3 H155271 1.351 7.281 2.732 0.9872 -0.8915 -0.5042 32899TIP3 H255272 1.229 7.204 2.779 1.1823 -2.4618 -2.4303 32900TIP3 OH255273 10.912 6.934 12.733 0.0611 -0.3002 -0.0356 32900TIP3 H155274 10.929 6.880 12.810 -2.7601 -0.4942 0.5714 32900TIP3 H255275 10.929 6.877 12.658 3.6409 0.1319 0.2864 32901TIP3 OH255276 8.243 7.960 4.492 0.3999 0.2810 0.3657 32901TIP3 H155277 8.273 7.974 4.582 -0.2885 1.3453 0.4488 32901TIP3 H255278 8.197 8.041 4.470 0.2588 -0.1119 -0.8254 32902TIP3 OH255279 9.362 6.634 3.110 0.5243 -0.4884 0.0692 32902TIP3 H155280 9.348 6.545 3.142 1.4211 -0.0054 1.9345 32902TIP3 H255281 9.347 6.689 3.187 3.0456 0.7337 -0.2179 32903TIP3 OH255282 0.818 8.850 12.448 0.0028 0.1283 -0.7329 32903TIP3 H155283 0.767 8.907 12.390 -2.5222 -0.1994 0.9978 32903TIP3 H255284 0.761 8.774 12.463 0.7349 -0.0185 1.7446 32904TIP3 OH255285 2.338 1.785 4.349 0.1242 -0.5173 0.2102 32904TIP3 H155286 2.385 1.854 4.303 -0.8713 0.6187 0.8447 32904TIP3 H255287 2.310 1.725 4.279 -1.2393 1.1004 -0.6996 32905TIP3 OH255288 10.875 2.392 11.280 0.5803 0.2296 -0.3676 32905TIP3 H155289 10.877 2.411 11.374 -1.1663 1.0688 -0.4656 32905TIP3 H255290 10.810 2.323 11.271 1.0498 -0.1505 -0.9423 32906TIP3 OH255291 7.075 9.305 2.212 0.1916 0.1978 -0.2721 32906TIP3 H155292 7.103 9.231 2.266 -0.2226 -0.7000 -1.2478 32906TIP3 H255293 7.157 9.341 2.177 0.3333 -0.4765 -0.6451 32907TIP3 OH255294 6.114 6.642 4.282 -0.1837 0.6465 0.3131 32907TIP3 H155295 6.126 6.594 4.364 -2.5457 1.4323 1.2085 32907TIP3 H255296 6.057 6.587 4.229 -0.3354 1.0541 0.0434 32908TIP3 OH255297 11.509 11.477 2.779 -0.2587 0.1279 0.4680 32908TIP3 H155298 11.515 11.409 2.712 -0.1024 0.9468 -0.3638 32908TIP3 H255299 11.512 11.429 2.862 0.9040 -0.8144 -0.0786 32909TIP3 OH255300 4.432 6.422 1.711 -0.0621 0.3633 0.1545 32909TIP3 H155301 4.465 6.398 1.625 1.1142 1.3585 0.2976 32909TIP3 H255302 4.362 6.360 1.728 0.5251 -0.6537 -0.9767 32910TIP3 OH255303 9.484 6.176 3.818 -0.9754 -0.1624 0.0874 32910TIP3 H155304 9.444 6.090 3.830 -3.0920 0.8615 0.8652 32910TIP3 H255305 9.468 6.198 3.726 -1.2551 -0.2090 0.1247 32911TIP3 OH255306 6.048 9.322 4.700 -0.9188 -0.0984 0.0631 32911TIP3 H155307 5.999 9.248 4.736 -1.5389 0.3118 0.0591 32911TIP3 H255308 5.996 9.399 4.722 -0.1603 0.3670 0.2657 32912TIP3 OH255309 1.044 9.408 1.970 -0.3879 0.7238 0.7887 32912TIP3 H155310 0.987 9.363 2.032 0.2349 -0.8621 0.2605 32912TIP3 H255311 0.985 9.450 1.908 -0.9937 0.8025 1.4109 32913TIP3 OH255312 6.470 5.890 4.211 -0.1637 0.2331 0.0262 32913TIP3 H155313 6.459 5.847 4.295 -0.0913 0.8375 0.3506 32913TIP3 H255314 6.432 5.829 4.147 -1.2471 0.2503 0.6223 32914TIP3 OH255315 5.518 10.433 1.627 0.1825 0.7172 0.4671 32914TIP3 H155316 5.518 10.356 1.683 -0.4872 0.0835 -0.3713 32914TIP3 H255317 5.456 10.411 1.557 1.2882 1.3123 -0.7359 32915TIP3 OH255318 8.210 6.558 4.687 0.2415 -0.3649 -0.1045 32915TIP3 H155319 8.216 6.641 4.735 1.6238 0.1114 -1.0151 32915TIP3 H255320 8.159 6.578 4.609 0.2862 -0.4630 -0.1598 32916TIP3 OH255321 4.735 9.927 4.356 -0.1936 0.3304 -0.5516 32916TIP3 H155322 4.724 10.017 4.386 -0.7482 0.0702 0.0298 32916TIP3 H255323 4.787 9.935 4.276 -0.0717 1.1490 -0.3980 32917TIP3 OH255324 5.843 4.657 2.887 -0.1250 -0.7588 -0.3102 32917TIP3 H155325 5.920 4.670 2.942 -0.1593 -1.7768 -0.0003 32917TIP3 H255326 5.797 4.740 2.890 0.0750 -0.6786 0.8918 32918TIP3 OH255327 3.421 2.214 12.671 -0.5244 -0.0965 0.0948 32918TIP3 H155328 3.421 2.298 12.624 -2.0057 -0.4462 -0.5730 32918TIP3 H255329 3.492 2.223 12.734 -1.1428 1.9803 0.5866 32919TIP3 OH255330 1.339 5.769 2.726 -0.1591 -0.0970 -0.2223 32919TIP3 H155331 1.390 5.694 2.758 -0.9986 -0.6335 -0.1204 32919TIP3 H255332 1.251 5.735 2.713 -1.3205 1.5271 2.5408 32920TIP3 OH255333 0.755 2.344 12.757 -0.3340 -0.0963 -0.2216 32920TIP3 H155334 0.709 2.261 12.773 0.1408 -0.3492 -0.1454 32920TIP3 H255335 0.824 2.321 12.695 1.6051 -0.3760 1.9097 32921TIP3 OH255336 0.511 3.060 0.373 -0.0630 0.1202 -0.3542 32921TIP3 H155337 0.486 3.084 0.462 2.0458 1.5809 -0.0684 32921TIP3 H255338 0.429 3.046 0.327 -1.5177 4.4428 0.4686 32922TIP3 OH255339 6.410 4.014 9.697 0.3836 0.5022 0.5037 32922TIP3 H155340 6.433 3.968 9.777 1.6518 0.2853 0.0349 32922TIP3 H255341 6.358 4.088 9.725 -0.3828 -0.3505 1.4037 32923TIP3 OH255342 2.689 1.967 4.564 0.5792 -0.7160 -0.1881 32923TIP3 H155343 2.707 1.888 4.514 1.3877 -1.5118 1.2897 32923TIP3 H255344 2.612 1.946 4.616 -0.1518 0.0431 -0.9352 32924TIP3 OH255345 0.069 11.005 1.804 -0.0509 0.7508 -0.1251 32924TIP3 H155346 0.051 10.914 1.782 0.0724 0.6329 0.2619 32924TIP3 H255347 -0.003 11.054 1.764 -0.2738 0.4569 -0.0810 32925TIP3 OH255348 0.385 10.621 10.050 -0.4410 0.4327 -0.0671 32925TIP3 H155349 0.355 10.707 10.021 0.3595 0.8233 0.2377 32925TIP3 H255350 0.371 10.564 9.974 -3.0642 0.2920 0.4227 32926TIP3 OH255351 4.915 7.436 4.875 0.0154 -0.0198 -0.1323 32926TIP3 H155352 4.894 7.509 4.933 0.0202 0.4655 -0.7300 32926TIP3 H255353 5.009 7.423 4.886 0.0811 0.3046 -0.2914 32927TIP3 OH255354 3.222 10.291 5.138 -0.0895 0.3025 -0.4031 32927TIP3 H155355 3.146 10.326 5.182 -1.0244 -2.0285 -0.0070 32927TIP3 H255356 3.272 10.368 5.109 -1.1682 1.8709 1.7085 32928TIP3 OH255357 0.619 2.554 3.746 -0.0895 0.2990 0.4583 32928TIP3 H155358 0.663 2.502 3.680 -1.2559 -0.8257 0.5255 32928TIP3 H255359 0.538 2.583 3.704 -0.2432 0.6371 0.9728 32929TIP3 OH255360 4.405 8.458 0.026 -0.4032 -0.1156 -0.5328 32929TIP3 H155361 4.325 8.497 0.060 -0.3686 0.8455 -1.5047 32929TIP3 H255362 4.375 8.379 -0.020 -0.5323 -0.9739 0.9764 32930TIP3 OH255363 4.375 1.742 9.521 -0.5139 0.4305 -0.0012 32930TIP3 H155364 4.390 1.824 9.474 1.2197 0.4170 0.4449 32930TIP3 H255365 4.400 1.762 9.611 -1.8131 -0.1083 0.4891 32931TIP3 OH255366 0.246 11.464 12.467 0.5270 -0.2687 0.6777 32931TIP3 H155367 0.229 11.557 12.449 1.1164 -0.4651 -1.1828 32931TIP3 H255368 0.163 11.421 12.451 0.1141 -0.0355 2.0509 32932TIP3 OH255369 8.018 9.617 3.105 -0.0978 -0.8204 0.2194 32932TIP3 H155370 8.016 9.696 3.051 2.2494 0.3604 1.6903 32932TIP3 H255371 8.086 9.562 3.065 -1.3524 -1.9122 -0.4844 32933TIP3 OH255372 5.759 0.275 3.863 -0.9270 0.2149 -0.4879 32933TIP3 H155373 5.810 0.266 3.944 -0.8420 0.5621 -0.5012 32933TIP3 H255374 5.787 0.359 3.827 -2.0545 0.7609 -0.1115 32934TIP3 OH255375 9.820 0.092 2.881 0.0382 -0.6125 0.1320 32934TIP3 H155376 9.759 0.133 2.819 -0.9312 -0.9901 0.8100 32934TIP3 H255377 9.867 0.165 2.920 -0.8279 -0.2171 0.4641 32935TIP3 OH255378 10.043 11.577 0.847 -0.1617 0.1354 -0.8680 32935TIP3 H155379 10.094 11.653 0.818 -2.5061 2.6703 1.1452 32935TIP3 H255380 10.107 11.520 0.889 1.2859 2.5054 0.3597 32936TIP3 OH255381 7.525 7.262 4.831 -0.2954 -1.2117 -0.0726 32936TIP3 H155382 7.479 7.230 4.753 -0.8707 0.7995 -0.6251 32936TIP3 H255383 7.562 7.346 4.804 0.6484 -1.0966 1.4571 32937TIP3 OH255384 4.101 6.353 2.827 -0.6099 -0.4594 0.3193 32937TIP3 H155385 4.163 6.284 2.807 0.3931 0.5142 0.0047 32937TIP3 H255386 4.089 6.400 2.745 1.3590 1.8152 1.2306 32938TIP3 OH255387 4.419 7.400 2.980 -0.4273 0.5259 -0.1371 32938TIP3 H155388 4.403 7.494 2.995 -0.8515 0.6255 -1.1668 32938TIP3 H255389 4.399 7.359 3.064 -0.6896 1.3017 0.1908 32939TIP3 OH255390 5.059 10.306 13.262 -0.3954 0.7315 0.4280 32939TIP3 H155391 5.094 10.384 13.306 2.7247 -0.0168 -0.4982 32939TIP3 H255392 5.092 10.232 13.313 -0.9232 -0.0616 -0.3383 32940TIP3 OH255393 5.407 7.849 2.072 -0.0002 0.0232 0.5545 32940TIP3 H155394 5.503 7.852 2.071 0.0326 1.5496 2.5210 32940TIP3 H255395 5.381 7.894 1.992 0.8961 -1.1732 -0.4464 32941TIP3 OH255396 5.310 4.518 1.527 0.1079 0.5123 -0.0730 32941TIP3 H155397 5.274 4.430 1.524 -1.0475 0.9829 -1.9252 32941TIP3 H255398 5.351 4.525 1.613 1.8008 -2.4034 -0.5200 32942TIP3 OH255399 10.576 10.546 4.661 -0.7450 -0.0277 0.0676 32942TIP3 H155400 10.580 10.531 4.755 -0.4775 0.1665 0.0880 32942TIP3 H255401 10.485 10.573 4.645 -0.8552 -0.2941 0.2312 32943TIP3 OH255402 4.285 10.346 11.024 0.2565 0.3213 0.0764 32943TIP3 H155403 4.328 10.274 11.070 2.1980 2.0932 1.2171 32943TIP3 H255404 4.311 10.334 10.932 -1.0075 -1.4317 -0.1048 32944TIP3 OH255405 9.716 10.668 2.937 0.2391 -0.3731 -0.6243 32944TIP3 H155406 9.809 10.656 2.958 0.4682 1.1759 -0.6435 32944TIP3 H255407 9.678 10.708 3.015 -0.1729 0.0491 -1.0360 32945TIP3 OH255408 1.112 9.736 12.150 -0.1278 0.1041 -0.1215 32945TIP3 H155409 1.186 9.723 12.210 -2.1107 -2.2887 2.0385 32945TIP3 H255410 1.148 9.719 12.064 2.2938 1.1898 0.5814 32946TIP3 OH255411 3.863 5.970 2.362 0.2194 0.5481 -0.0374 32946TIP3 H155412 3.907 5.886 2.350 1.3061 1.4735 -4.9443 32946TIP3 H255413 3.770 5.951 2.345 0.3923 0.2249 -0.6548 32947TIP3 OH255414 5.868 8.982 13.515 0.2163 0.0036 0.5847 32947TIP3 H155415 5.853 9.024 13.430 -0.1854 1.0219 1.1349 32947TIP3 H255416 5.941 8.922 13.499 -1.0580 -1.2374 -0.9253 32948TIP3 OH255417 3.965 10.345 2.695 0.1005 -0.6010 0.3717 32948TIP3 H155418 3.909 10.284 2.648 -1.2461 -1.4663 2.8954 32948TIP3 H255419 3.945 10.430 2.657 0.3090 -1.4195 -1.6716 32949TIP3 OH255420 4.156 11.238 3.542 -0.0992 -0.1058 -0.0690 32949TIP3 H155421 4.178 11.278 3.627 0.1681 -2.1308 0.8562 32949TIP3 H255422 4.238 11.200 3.512 -0.8699 -2.1632 0.3199 32950TIP3 OH255423 0.805 2.718 9.902 0.0937 -0.0822 -0.0975 32950TIP3 H155424 0.850 2.635 9.887 0.6544 0.0152 0.9693 32950TIP3 H255425 0.788 2.720 9.996 0.0293 0.9823 -0.1223 32951TIP3 OH255426 1.326 7.162 12.107 0.1513 -0.0857 -0.2926 32951TIP3 H155427 1.414 7.158 12.144 0.2496 2.8821 0.0262 32951TIP3 H255428 1.322 7.088 12.046 2.0137 -1.6489 1.3527 32952TIP3 OH255429 1.017 6.975 13.304 0.6433 0.5008 0.0409 32952TIP3 H155430 0.984 7.013 13.222 1.4188 -0.3840 -0.6886 32952TIP3 H255431 1.062 7.048 13.347 -0.0404 1.0550 -0.1577 32953TIP3 OH255432 9.687 5.267 11.819 1.1500 0.0441 -0.3915 32953TIP3 H155433 9.674 5.339 11.758 0.7488 -0.7740 -1.2859 32953TIP3 H255434 9.723 5.196 11.766 2.7777 -0.0343 0.7109 32954TIP3 OH255435 6.470 5.001 2.650 -0.5138 0.4067 -0.4407 32954TIP3 H155436 6.508 4.917 2.678 -1.8331 -0.2891 -0.6575 32954TIP3 H255437 6.507 5.016 2.563 -1.6642 -0.9225 -1.2159 32955TIP3 OH255438 4.491 10.186 5.119 0.1821 -0.2819 0.1235 32955TIP3 H155439 4.565 10.236 5.155 -0.6473 0.2309 1.1692 32955TIP3 H255440 4.416 10.245 5.129 -0.8115 -1.6826 1.3153 32956TIP3 OH255441 4.780 3.880 3.044 0.5772 0.2094 0.4031 32956TIP3 H155442 4.809 3.832 2.966 -0.6783 -1.7670 1.0813 32956TIP3 H255443 4.829 3.841 3.116 -0.4727 -0.0905 0.9724 32957TIP3 OH255444 0.764 8.903 0.451 0.2662 0.9871 0.2898 32957TIP3 H155445 0.682 8.946 0.475 -1.0697 -0.6126 -1.1391 32957TIP3 H255446 0.789 8.942 0.367 1.1624 1.6701 0.8521 32958TIP3 OH255447 7.545 9.826 9.824 -0.4427 -0.0018 -0.5299 32958TIP3 H155448 7.514 9.808 9.913 -1.9574 1.6862 -0.6421 32958TIP3 H255449 7.588 9.746 9.796 1.0627 -0.2221 2.1226 32959TIP3 OH255450 1.059 6.942 4.036 0.4258 -0.2612 -0.6703 32959TIP3 H155451 1.141 6.900 4.061 0.6526 0.6787 0.2219 32959TIP3 H255452 1.083 7.002 3.966 0.3063 -0.7438 -1.1320 32960TIP3 OH255453 8.495 10.950 10.115 -0.3986 -0.0322 0.2753 32960TIP3 H155454 8.422 10.993 10.160 0.1483 -0.0733 1.2175 32960TIP3 H255455 8.559 10.933 10.184 0.3255 -0.3790 -0.4720 32961TIP3 OH255456 5.586 9.917 4.456 -0.2272 -0.5330 0.1022 32961TIP3 H155457 5.492 9.928 4.442 -0.1975 1.4218 1.1159 32961TIP3 H255458 5.620 10.007 4.458 1.6541 -1.2068 -0.1487 32962TIP3 OH255459 4.592 5.891 4.714 -0.1338 0.0021 -0.9325 32962TIP3 H155460 4.585 5.949 4.790 -1.9211 -0.9751 -0.2800 32962TIP3 H255461 4.684 5.894 4.690 0.3994 0.7232 0.9872 32963TIP3 OH255462 11.313 7.375 3.154 0.0531 0.7815 0.4631 32963TIP3 H155463 11.395 7.325 3.148 -0.1738 0.4208 0.3117 32963TIP3 H255464 11.249 7.321 3.107 -0.7832 0.0037 2.3957 32964TIP3 OH255465 8.105 9.583 13.175 -0.2410 0.1100 0.5569 32964TIP3 H155466 8.060 9.667 13.179 2.3656 1.5668 1.9327 32964TIP3 H255467 8.179 9.592 13.235 0.8665 -2.7402 -0.1927 32965TIP3 OH255468 3.888 8.559 3.245 -0.0219 0.1665 0.2805 32965TIP3 H155469 3.981 8.539 3.258 -0.0231 1.0176 1.8389 32965TIP3 H255470 3.881 8.653 3.265 -1.1526 0.1927 -0.1924 32966TIP3 OH255471 9.757 9.620 11.055 -0.0665 0.3207 0.7823 32966TIP3 H155472 9.762 9.524 11.055 0.3178 0.3358 0.5604 32966TIP3 H255473 9.715 9.642 10.972 -0.1264 0.3416 0.8184 32967TIP3 OH255474 2.487 2.955 4.799 -0.1725 -0.0796 0.3049 32967TIP3 H155475 2.505 2.916 4.884 -0.9417 1.0622 1.0113 32967TIP3 H255476 2.449 3.041 4.819 1.5961 1.1273 -1.1750 32968TIP3 OH255477 7.686 1.184 1.838 -0.1202 0.0286 0.3099 32968TIP3 H155478 7.770 1.143 1.814 -0.1636 1.0907 -2.0289 32968TIP3 H255479 7.709 1.275 1.857 -0.5321 -0.0967 1.4566 32969TIP3 OH255480 4.680 1.805 11.699 -0.2013 -0.5384 -0.1896 32969TIP3 H155481 4.666 1.710 11.699 0.0348 -0.5812 1.0084 32969TIP3 H255482 4.665 1.832 11.789 0.8423 0.4099 -0.2824 32970TIP3 OH255483 2.901 6.411 11.776 0.2754 -0.5334 -0.4782 32970TIP3 H155484 2.905 6.439 11.867 0.1223 -0.7346 -0.4078 32970TIP3 H255485 2.841 6.336 11.777 -0.2564 -0.1235 -0.8510 32971TIP3 OH255486 1.365 9.979 12.401 0.4011 -0.1330 -0.3932 32971TIP3 H155487 1.325 10.015 12.480 -0.1690 0.1379 -0.8007 32971TIP3 H255488 1.344 9.886 12.404 0.6308 -0.1747 -0.0758 32972TIP3 OH255489 10.075 6.476 2.806 -1.5462 -0.6783 -0.0954 32972TIP3 H155490 10.062 6.442 2.718 1.3088 1.8671 -1.6415 32972TIP3 H255491 10.041 6.565 2.804 -0.5592 -0.2367 1.0533 32973TIP3 OH255492 7.655 0.376 13.118 0.1441 0.1223 0.1489 32973TIP3 H155493 7.619 0.464 13.125 -1.3777 -0.2704 -1.7604 32973TIP3 H255494 7.617 0.341 13.037 2.6768 -1.3947 -0.5036 32974TIP3 OH255495 8.008 5.224 10.954 -0.4299 0.0755 -0.1180 32974TIP3 H155496 7.949 5.298 10.964 -0.0807 0.6115 -1.7146 32974TIP3 H255497 7.951 5.147 10.958 -1.3040 0.5797 -1.6923 32975TIP3 OH255498 3.191 9.052 2.403 -0.0896 0.3699 0.1256 32975TIP3 H155499 3.144 9.135 2.414 -1.0219 0.3176 -2.7165 32975TIP3 H255500 3.235 9.061 2.318 1.9185 -1.1091 0.9220 32976TIP3 OH255501 5.179 9.607 2.069 0.4496 -0.0915 -0.5673 32976TIP3 H155502 5.183 9.518 2.105 0.4548 -0.2388 -0.9221 32976TIP3 H255503 5.222 9.662 2.134 0.0219 -0.2782 -0.1260 32977TIP3 OH255504 6.105 10.357 2.238 0.6776 0.5604 -0.5464 32977TIP3 H155505 6.169 10.319 2.178 1.2778 0.3372 0.2027 32977TIP3 H255506 6.068 10.281 2.283 2.0478 0.8069 1.1314 32978TIP3 OH255507 11.178 1.572 0.621 0.4886 -0.3481 -0.3130 32978TIP3 H155508 11.210 1.502 0.565 0.7500 -0.0582 -0.5257 32978TIP3 H255509 11.095 1.599 0.580 1.1191 0.4772 -1.0836 32979TIP3 OH255510 3.027 0.585 3.606 -0.4268 -0.4366 0.0072 32979TIP3 H155511 2.954 0.635 3.568 -0.2531 -0.1964 -0.0125 32979TIP3 H255512 3.087 0.572 3.532 -0.8951 -1.4818 -0.2214 32980TIP3 OH255513 11.304 0.889 13.346 0.4824 0.3592 0.4656 32980TIP3 H155514 11.351 0.949 13.288 -0.2956 -0.0385 -0.6200 32980TIP3 H255515 11.214 0.888 13.312 0.9626 -3.2820 -1.1905 32981TIP3 OH255516 3.426 11.535 3.717 -0.4393 -0.0242 -0.5521 32981TIP3 H155517 3.485 11.582 3.658 0.4744 -0.3939 0.0393 32981TIP3 H255518 3.467 11.449 3.728 -0.9006 -0.1600 0.1583 32982TIP3 OH255519 0.147 11.182 12.568 -0.6439 0.3647 0.4931 32982TIP3 H155520 0.176 11.148 12.483 -0.0376 -0.2066 0.9142 32982TIP3 H255521 0.217 11.157 12.629 -1.0270 0.8449 1.1443 32983TIP3 OH255522 5.677 8.124 10.669 0.0205 0.0854 -0.3237 32983TIP3 H155523 5.655 8.065 10.597 0.1057 0.1135 -0.3741 32983TIP3 H255524 5.657 8.211 10.636 1.7916 0.2796 -1.0112 32984TIP3 OH255525 9.137 6.239 1.596 -0.1190 0.2783 -0.1986 32984TIP3 H155526 9.114 6.150 1.571 -0.6254 0.5813 -0.8438 32984TIP3 H255527 9.057 6.290 1.579 0.6964 1.1840 -1.5399 32985TIP3 OH255528 1.790 4.277 9.898 -0.5221 0.4040 0.3486 32985TIP3 H155529 1.730 4.220 9.850 -0.0558 -0.5643 0.8774 32985TIP3 H255530 1.822 4.339 9.833 -1.8569 0.7510 -0.0101 32986TIP3 OH255531 5.444 8.720 1.668 -0.6682 0.1650 -0.2176 32986TIP3 H155532 5.389 8.796 1.647 -0.7098 0.1014 -0.3434 32986TIP3 H255533 5.477 8.738 1.756 -0.0009 0.7282 -0.5642 32987TIP3 OH255534 10.952 6.470 12.383 -0.0901 -0.1690 -0.1805 32987TIP3 H155535 10.995 6.399 12.335 -1.6148 -1.5531 0.3722 32987TIP3 H255536 11.004 6.548 12.364 0.3417 -0.9917 -2.6599 32988TIP3 OH255537 8.546 10.345 2.488 0.4423 0.1157 -0.4559 32988TIP3 H155538 8.480 10.402 2.528 -1.8998 -0.5311 -3.0153 32988TIP3 H255539 8.598 10.404 2.433 -0.8608 0.1269 -1.7503 32989TIP3 OH255540 3.090 7.994 12.487 -0.3527 -0.1076 0.1430 32989TIP3 H155541 3.054 8.079 12.460 1.4248 0.2691 -1.2806 32989TIP3 H255542 3.148 8.014 12.560 0.8052 0.1140 -0.7935 32990TIP3 OH255543 8.093 2.391 12.521 -0.2260 -0.8658 -0.0144 32990TIP3 H155544 8.075 2.379 12.614 0.0278 -1.0931 0.0048 32990TIP3 H255545 8.102 2.303 12.486 -0.6056 -0.7896 -0.3148 32991TIP3 OH255546 5.167 6.266 3.427 0.4846 -0.0308 0.5407 32991TIP3 H155547 5.189 6.331 3.494 -0.3915 0.9265 -0.0748 32991TIP3 H255548 5.083 6.295 3.392 0.6692 -0.8283 -0.5990 32992TIP3 OH255549 3.982 8.159 3.090 0.5786 0.1312 -0.6712 32992TIP3 H155550 4.077 8.170 3.084 0.4953 1.5555 0.0016 32992TIP3 H255551 3.957 8.116 3.009 2.0148 -2.0462 -0.0324 32993TIP3 OH255552 3.098 9.829 3.341 -0.0568 -0.6083 0.0610 32993TIP3 H155553 3.161 9.789 3.281 2.6540 -0.3075 2.4484 32993TIP3 H255554 3.100 9.922 3.320 -0.0285 -0.6581 -0.1554 32994TIP3 OH255555 0.123 10.456 0.388 -0.3085 0.3931 -0.1340 32994TIP3 H155556 0.192 10.483 0.328 0.2666 -0.5218 0.0968 32994TIP3 H255557 0.049 10.512 0.366 -0.3396 -0.3756 -2.1527 32995TIP3 OH255558 6.595 3.982 0.192 0.2395 -0.3215 -0.3472 32995TIP3 H155559 6.519 3.953 0.142 -0.7804 -0.5784 1.2659 32995TIP3 H255560 6.669 3.970 0.133 -0.6060 -2.6608 -1.0391 32996TIP3 OH255561 4.721 3.940 3.407 -0.1010 0.4501 0.2299 32996TIP3 H155562 4.707 3.869 3.470 -1.2958 -0.5024 -1.0445 32996TIP3 H255563 4.653 3.927 3.342 1.6303 0.8407 -1.7621 32997TIP3 OH255564 11.389 5.126 4.983 0.5962 0.3908 0.0296 32997TIP3 H155565 11.414 5.038 4.955 -0.0018 0.4247 -0.6352 32997TIP3 H255566 11.471 5.175 4.985 1.1387 -0.5194 1.7118 32998TIP3 OH255567 0.865 2.146 2.938 -0.3376 0.4712 0.3599 32998TIP3 H155568 0.781 2.108 2.964 -0.4063 -0.7527 -1.4751 32998TIP3 H255569 0.860 2.238 2.966 -1.2629 -0.1527 2.4570 32999TIP3 OH255570 10.202 8.425 11.365 -0.0859 0.0696 0.0650 32999TIP3 H155571 10.236 8.416 11.454 0.3584 -0.3947 -0.1501 32999TIP3 H255572 10.198 8.519 11.350 0.0521 0.1463 0.4927 33000TIP3 OH255573 5.703 11.017 1.742 0.0738 -0.2375 -0.0708 33000TIP3 H155574 5.630 11.065 1.702 -0.4980 -0.8438 0.2369 33000TIP3 H255575 5.734 11.075 1.811 1.5827 1.1847 -1.8233 33001TIP3 OH255576 11.214 8.035 11.570 -0.5173 -0.3754 -0.1602 33001TIP3 H155577 11.253 7.957 11.610 1.3612 0.6878 0.2386 33001TIP3 H255578 11.289 8.093 11.555 -1.9107 1.5295 -0.0373 33002TIP3 OH255579 5.063 4.202 0.863 -0.4829 -0.2142 0.2741 33002TIP3 H155580 4.984 4.256 0.866 -2.0734 -2.4110 1.5551 33002TIP3 H255581 5.039 4.129 0.805 1.4136 0.1417 -1.0379 33003TIP3 OH255582 9.707 8.789 11.526 0.2798 0.0402 -0.1330 33003TIP3 H155583 9.736 8.731 11.596 -0.9507 0.7282 0.9876 33003TIP3 H255584 9.678 8.869 11.571 2.0562 1.6339 -1.6196 33004TIP3 OH255585 10.437 0.199 1.679 -0.9449 -0.1616 -0.5205 33004TIP3 H155586 10.422 0.285 1.641 -0.0770 0.1136 -0.2669 33004TIP3 H255587 10.470 0.146 1.606 3.2543 1.0540 0.2194 33005TIP3 OH255588 1.217 9.279 12.975 0.3130 0.1540 0.4490 33005TIP3 H155589 1.157 9.243 13.040 -0.2272 -1.0895 -0.6652 33005TIP3 H255590 1.269 9.203 12.947 1.1101 0.8361 0.0416 33006TIP3 OH255591 5.720 3.504 0.165 0.1916 0.0347 1.1327 33006TIP3 H155592 5.714 3.505 0.260 0.0619 -0.3934 1.1264 33006TIP3 H255593 5.720 3.597 0.141 1.5402 0.1977 1.6317 33007TIP3 OH255594 1.995 9.976 13.439 0.9336 0.9320 -0.4462 33007TIP3 H155595 1.988 9.917 13.364 1.2486 2.0837 -1.4112 33007TIP3 H255596 1.914 9.961 13.488 0.6450 0.2807 -1.0940 33008TIP3 OH255597 3.263 4.708 13.368 0.0477 0.8772 0.2626 33008TIP3 H155598 3.173 4.733 13.388 -1.1204 -0.9596 -2.1906 33008TIP3 H255599 3.276 4.735 13.278 1.9403 1.0118 0.5479 33009TIP3 OH255600 2.669 5.526 1.401 -0.0664 -0.4059 -0.2539 33009TIP3 H155601 2.673 5.540 1.306 -3.1852 0.0500 -0.4314 33009TIP3 H255602 2.618 5.446 1.411 -1.2177 0.4308 0.9968 33010TIP3 OH255603 2.961 10.268 12.407 0.0907 -0.1189 -1.0606 33010TIP3 H155604 2.967 10.362 12.424 -1.1400 0.3422 -2.8685 33010TIP3 H255605 2.896 10.237 12.470 0.6867 0.1829 -0.2822 33011TIP3 OH255606 6.261 3.150 4.620 -0.1915 0.0354 0.2929 33011TIP3 H155607 6.186 3.151 4.561 1.1032 0.3489 -1.4529 33011TIP3 H255608 6.225 3.130 4.706 -2.0709 -1.3448 -0.7580 33012TIP3 OH255609 9.758 6.491 13.382 -0.5125 0.2531 -0.2885 33012TIP3 H155610 9.766 6.546 13.460 0.7872 0.9611 -0.8871 33012TIP3 H255611 9.713 6.546 13.318 -1.4836 -0.2909 -0.1015 33013TIP3 OH255612 9.645 5.458 3.646 -0.3799 -0.8886 -0.2170 33013TIP3 H155613 9.671 5.541 3.605 -0.6753 -0.5093 0.3577 33013TIP3 H255614 9.715 5.397 3.622 0.5925 -0.1060 0.5473 33014TIP3 OH255615 9.258 6.727 9.010 -0.1696 -0.6360 0.4596 33014TIP3 H155616 9.191 6.767 9.065 -1.2177 -2.2122 0.3792 33014TIP3 H255617 9.339 6.734 9.062 -1.1036 -1.9995 2.2300 33015TIP3 OH255618 8.487 7.872 0.833 0.3310 -0.2956 -0.0447 33015TIP3 H155619 8.514 7.848 0.744 1.1442 1.0044 -0.1735 33015TIP3 H255620 8.557 7.930 0.864 -0.2676 -0.2154 1.2134 33016TIP3 OH255621 10.620 7.253 11.547 -0.3508 -1.1728 -0.3373 33016TIP3 H155622 10.712 7.265 11.574 -0.3879 0.0576 -0.7152 33016TIP3 H255623 10.595 7.169 11.585 0.9559 -1.5552 -0.2743 33017TIP3 OH255624 8.805 1.890 3.960 0.0110 0.4609 -0.3565 33017TIP3 H155625 8.796 1.831 4.034 -1.8969 1.0594 -0.0526 33017TIP3 H255626 8.898 1.887 3.938 0.5395 -0.0996 1.7311 33018TIP3 OH255627 5.135 4.713 0.811 -0.5511 -0.4697 -0.1057 33018TIP3 H155628 5.102 4.737 0.897 0.2308 -1.1452 0.3914 33018TIP3 H255629 5.084 4.767 0.750 -0.5729 0.5918 0.8127 33019TIP3 OH255630 5.781 7.739 11.969 0.0219 -0.2888 0.3490 33019TIP3 H155631 5.733 7.755 12.050 0.4030 0.2446 0.4746 33019TIP3 H255632 5.799 7.645 11.969 -0.4278 -0.3749 0.6293 33020TIP3 OH255633 5.671 8.679 0.884 -0.1604 -0.1309 0.0574 33020TIP3 H155634 5.724 8.751 0.851 -0.2101 0.3874 1.0652 33020TIP3 H255635 5.731 8.627 0.937 -0.0095 -1.1236 -1.0332 33021TIP3 OH255636 6.815 10.900 3.297 -0.1062 0.1765 0.5068 33021TIP3 H155637 6.775 10.817 3.325 -0.0088 0.3524 1.1889 33021TIP3 H255638 6.889 10.874 3.243 -1.2698 -0.1570 -1.0001 33022TIP3 OH255639 9.250 2.542 2.879 0.2550 -0.1098 0.3888 33022TIP3 H155640 9.272 2.456 2.844 -0.5119 -0.3108 0.3930 33022TIP3 H255641 9.191 2.580 2.815 -2.1011 -0.9460 1.9255 33023TIP3 OH255642 3.187 2.091 12.576 0.0356 -0.3609 0.6919 33023TIP3 H155643 3.193 2.135 12.491 -2.0156 0.2012 0.7806 33023TIP3 H255644 3.273 2.104 12.616 -0.5396 4.3177 1.0158 33024TIP3 OH255645 2.475 5.371 12.125 -0.2351 -0.2012 -0.1544 33024TIP3 H155646 2.506 5.283 12.106 0.5138 0.3705 -1.7456 33024TIP3 H255647 2.386 5.358 12.158 0.1940 -1.5967 0.5216 33025TIP3 OH255648 9.128 2.017 2.085 -0.8653 0.0874 0.1137 33025TIP3 H155649 9.174 2.075 2.024 1.5720 -1.7470 0.0481 33025TIP3 H255650 9.040 2.008 2.048 -0.8247 2.4128 -0.7119 33026TIP3 OH255651 4.064 0.652 3.954 -0.2116 0.3832 -0.4116 33026TIP3 H155652 4.023 0.728 3.912 -0.9636 1.1846 1.6408 33026TIP3 H255653 3.990 0.602 3.990 0.4090 -0.2829 -0.0393 33027TIP3 OH255654 5.278 9.197 0.368 0.0060 0.1015 0.2475 33027TIP3 H155655 5.221 9.148 0.427 -1.6081 -0.4445 -1.6441 33027TIP3 H255656 5.345 9.134 0.341 1.7702 0.8034 2.6393 33028TIP3 OH255657 2.865 10.105 2.675 -0.0352 0.2216 -0.3495 33028TIP3 H155658 2.870 10.194 2.639 -0.8485 1.6378 2.6963 33028TIP3 H255659 2.941 10.098 2.732 1.0383 -1.8138 -1.9004 33029TIP3 OH255660 8.949 11.190 1.400 0.3577 -0.0145 1.1823 33029TIP3 H155661 8.993 11.239 1.470 3.2094 -0.9466 0.1863 33029TIP3 H255662 9.007 11.115 1.384 -0.8435 -0.4851 -1.3725 33030TIP3 OH255663 9.892 7.427 0.295 -0.0698 -0.0584 -0.6952 33030TIP3 H155664 9.913 7.514 0.262 -0.1008 -0.5573 -2.0877 33030TIP3 H255665 9.797 7.427 0.306 0.0560 0.4858 0.5570 33031TIP3 OH255666 7.682 9.174 0.839 0.5614 -0.0685 0.5030 33031TIP3 H155667 7.642 9.243 0.892 1.0494 0.3342 0.3519 33031TIP3 H255668 7.728 9.119 0.902 -1.2541 -1.2937 0.8546 33032TIP3 OH255669 3.134 11.036 2.627 -0.2678 0.6337 0.0006 33032TIP3 H155670 3.151 10.942 2.629 1.7669 0.9510 0.8985 33032TIP3 H255671 3.124 11.057 2.534 -0.8694 -0.4798 -0.1954 33033TIP3 OH255672 10.660 7.610 2.527 0.0506 -0.6990 0.0263 33033TIP3 H155673 10.741 7.649 2.559 -0.7469 0.3690 0.8316 33033TIP3 H255674 10.650 7.530 2.578 -0.1179 -0.1065 0.9321 33034TIP3 OH255675 7.705 9.543 4.063 0.6576 -0.2137 -0.0397 33034TIP3 H155676 7.709 9.637 4.077 1.4402 -0.3715 0.8965 33034TIP3 H255677 7.769 9.525 3.994 0.8205 -0.1183 0.0887 33035TIP3 OH255678 7.699 10.663 1.392 -0.0900 0.4207 0.3340 33035TIP3 H155679 7.654 10.659 1.476 0.3185 0.5296 0.5614 33035TIP3 H255680 7.687 10.576 1.354 -1.0878 0.6602 0.0733 33036TIP3 OH255681 8.422 5.446 9.263 0.6662 -0.2337 -0.3157 33036TIP3 H155682 8.404 5.526 9.214 2.1683 -0.1856 -0.8409 33036TIP3 H255683 8.345 5.391 9.249 1.2741 -0.4758 -3.2579 33037TIP3 OH255684 2.972 6.205 13.144 0.3001 0.5152 0.0629 33037TIP3 H155685 3.008 6.205 13.232 1.7474 1.7720 -0.4727 33037TIP3 H255686 3.012 6.128 13.102 -2.8122 -1.9705 1.3262 33038TIP3 OH255687 9.658 9.701 2.269 0.6419 0.0509 -0.5634 33038TIP3 H155688 9.686 9.614 2.299 -0.9839 -0.8898 -1.6066 33038TIP3 H255689 9.613 9.684 2.186 0.4976 1.9343 -0.9174 33039TIP3 OH255690 0.487 9.715 2.765 -0.3368 -0.2592 -0.0565 33039TIP3 H155691 0.452 9.746 2.682 -1.5832 0.3476 0.6699 33039TIP3 H255692 0.420 9.657 2.800 -0.3953 0.4414 1.0744 33040TIP3 OH255693 10.889 7.840 0.057 0.9119 0.1019 -0.1723 33040TIP3 H155694 10.914 7.932 0.065 -2.6309 1.2056 0.0290 33040TIP3 H255695 10.872 7.812 0.147 3.1017 -1.1982 -0.1054 33041TIP3 OH255696 7.615 9.520 2.585 -0.7422 -0.4009 -1.0207 33041TIP3 H155697 7.592 9.521 2.492 -0.5022 -4.1294 -1.2909 33041TIP3 H255698 7.698 9.473 2.589 -0.5375 0.0374 1.0748 33042TIP3 OH255699 7.737 6.192 0.453 -0.4586 0.6667 0.1454 33042TIP3 H155700 7.813 6.174 0.508 0.1146 0.5009 -0.6887 33042TIP3 H255701 7.710 6.105 0.421 -1.3282 0.6630 0.8549 33043TIP3 OH255702 7.006 7.115 0.062 0.3094 -1.2303 -0.6964 33043TIP3 H155703 6.940 7.172 0.102 0.3871 -2.1951 0.8735 33043TIP3 H255704 7.086 7.168 0.062 0.0279 -0.8007 -0.6857 33044TIP3 OH255705 2.513 1.857 3.507 0.1993 0.2277 0.2262 33044TIP3 H155706 2.439 1.819 3.461 1.0672 0.5141 -1.5125 33044TIP3 H255707 2.500 1.952 3.498 -0.6325 0.3615 2.3325 33045TIP3 OH255708 5.667 7.555 0.720 -0.4373 -0.0493 -0.3463 33045TIP3 H155709 5.685 7.467 0.752 -0.2419 -0.2787 -1.0805 33045TIP3 H255710 5.591 7.546 0.663 -0.5627 0.2996 -0.2421 33046TIP3 OH255711 9.523 6.219 12.228 0.5747 0.2314 -0.0988 33046TIP3 H155712 9.591 6.151 12.231 0.3154 -0.0266 -0.0125 33046TIP3 H255713 9.454 6.187 12.286 1.5400 1.7722 2.0080 33047TIP3 OH255714 5.163 7.228 2.846 0.0059 -0.0622 -0.3670 33047TIP3 H155715 5.145 7.293 2.778 -0.3892 0.0484 -0.1603 33047TIP3 H255716 5.090 7.237 2.907 0.3865 -0.1230 0.1002 33048TIP3 OH255717 8.803 11.051 1.213 -0.3629 -0.0449 -0.4699 33048TIP3 H155718 8.791 11.124 1.152 1.7116 0.9972 0.2591 33048TIP3 H255719 8.827 11.093 1.295 0.8576 -1.5441 -0.0231 33049TIP3 OH255720 4.635 9.144 1.360 0.4698 0.2558 -0.4149 33049TIP3 H155721 4.568 9.083 1.327 0.5588 0.5595 -1.1861 33049TIP3 H255722 4.651 9.116 1.450 -1.4677 0.8208 0.1555 33050TIP3 OH255723 11.584 4.915 1.627 -0.2773 0.0160 -0.4115 33050TIP3 H155724 11.566 4.974 1.700 -1.4855 0.5345 -1.0813 33050TIP3 H255725 11.594 4.829 1.667 0.7323 0.5400 0.5096 33051TIP3 OH255726 9.174 5.672 13.506 0.0099 0.1205 -0.0288 33051TIP3 H155727 9.216 5.633 13.583 0.8772 0.3230 -0.3922 33051TIP3 H255728 9.187 5.608 13.436 -1.2001 -0.2811 0.0905 33052TIP3 OH255729 7.448 6.653 2.133 -0.6882 0.4744 -1.0196 33052TIP3 H155730 7.539 6.648 2.163 -1.6914 -2.7276 2.2725 33052TIP3 H255731 7.452 6.632 2.040 1.8915 -0.7969 -0.7038 33053TIP3 OH255732 8.818 0.368 0.326 0.4417 -0.0929 0.2473 33053TIP3 H155733 8.772 0.448 0.301 -0.3161 -0.8929 -1.0678 33053TIP3 H255734 8.894 0.365 0.268 -0.0086 -0.7533 -0.3215 33054TIP3 OH255735 0.456 4.694 12.221 -0.4962 -0.7898 0.1201 33054TIP3 H155736 0.370 4.652 12.226 -0.0566 -2.3586 -3.0934 33054TIP3 H255737 0.442 4.772 12.168 -0.1086 -0.4516 0.5038 33055TIP3 OH255738 2.956 5.609 0.703 -0.0745 -0.6477 -0.1446 33055TIP3 H155739 2.978 5.575 0.617 1.8486 0.3411 -0.0818 33055TIP3 H255740 2.974 5.703 0.698 -1.7136 -0.2332 0.8086 33056TIP3 OH255741 1.114 3.500 13.520 -0.0905 0.0647 -0.6112 33056TIP3 H155742 1.060 3.452 13.457 2.1800 -1.2268 -1.7230 33056TIP3 H255743 1.082 3.471 13.606 -1.5705 -0.1014 -1.1870 33057TIP3 OH255744 0.413 0.188 1.928 -0.4474 0.1107 0.0684 33057TIP3 H155745 0.417 0.100 1.967 -3.7774 -0.3739 -0.3740 33057TIP3 H255746 0.371 0.242 1.995 -0.3060 0.8650 -0.4442 33058TIP3 OH255747 6.656 8.485 4.987 -0.0024 -0.1815 0.1593 33058TIP3 H155748 6.706 8.535 4.922 -1.0402 -0.2897 -0.7572 33058TIP3 H255749 6.720 8.424 5.025 0.5628 -0.3067 -0.9559 33059TIP3 OH255750 0.602 4.881 0.831 0.4948 -0.2001 -0.3789 33059TIP3 H155751 0.533 4.926 0.783 0.7534 3.1050 1.9589 33059TIP3 H255752 0.558 4.846 0.909 1.0158 -0.2783 -0.1131 33060TIP3 OH255753 2.159 4.293 3.086 -0.1486 -0.3699 -0.0537 33060TIP3 H155754 2.103 4.338 3.149 -0.1945 1.1392 -1.1178 33060TIP3 H255755 2.148 4.342 3.005 0.1394 -2.0817 -1.1800 33061TIP3 OH255756 7.660 11.156 12.746 -0.4528 0.2557 -0.0711 33061TIP3 H155757 7.603 11.081 12.760 -0.0521 -0.0651 -0.1537 33061TIP3 H255758 7.604 11.232 12.765 -1.1792 -0.0161 -1.0551 33062TIP3 OH255759 7.503 6.996 2.327 0.0146 -0.4650 0.1415 33062TIP3 H155760 7.573 7.011 2.263 1.6627 -2.6650 1.3022 33062TIP3 H255761 7.527 7.049 2.402 -1.5127 1.5042 -0.6551 33063TIP3 OH255762 0.921 4.336 2.292 0.4809 -0.0814 0.5705 33063TIP3 H155763 0.904 4.254 2.246 -0.0048 -0.3143 1.1478 33063TIP3 H255764 0.953 4.395 2.224 2.6320 -1.2737 0.4674 33064TIP3 OH255765 6.775 11.434 1.762 0.3528 0.5530 -0.0761 33064TIP3 H155766 6.763 11.528 1.745 -0.2765 0.4018 -0.5183 33064TIP3 H255767 6.730 11.419 1.845 -0.4380 0.4547 -0.5151 33065TIP3 OH255768 3.886 10.963 0.061 -0.3757 0.5975 -0.2089 33065TIP3 H155769 3.965 10.989 0.014 -0.1747 -0.6176 -0.5621 33065TIP3 H255770 3.918 10.930 0.145 -0.4972 0.0550 -0.3741 33066TIP3 OH255771 2.417 4.867 1.509 -0.8624 -0.0863 0.5214 33066TIP3 H155772 2.331 4.824 1.509 -1.4021 0.9693 0.1733 33066TIP3 H255773 2.398 4.960 1.509 0.2911 0.1701 0.0597 33067TIP3 OH255774 9.131 7.991 0.419 0.3586 -0.3475 0.0189 33067TIP3 H155775 9.173 8.077 0.416 -1.8368 0.7743 -0.5853 33067TIP3 H255776 9.178 7.944 0.489 2.3950 0.8640 -0.4602 33068TIP3 OH255777 3.118 11.199 5.635 -0.2479 -0.4121 0.3633 33068TIP3 H155778 3.118 11.253 5.556 -2.9780 -2.4281 -1.2075 33068TIP3 H255779 3.182 11.130 5.617 -0.5999 -0.6602 0.0349 33069TIP3 OH255780 10.941 3.511 4.138 -0.2040 0.9598 -0.1104 33069TIP3 H155781 10.986 3.535 4.057 -0.8521 2.4806 -0.0554 33069TIP3 H255782 10.881 3.440 4.112 0.1792 0.8702 -0.7776 33070TIP3 OH255783 1.282 3.382 3.244 0.0286 -0.1885 0.0905 33070TIP3 H155784 1.274 3.348 3.333 -1.5115 0.8034 0.3675 33070TIP3 H255785 1.237 3.319 3.189 1.9843 -1.4232 -0.2149 33071TIP3 OH255786 4.647 10.987 9.578 0.5930 0.9561 -0.0976 33071TIP3 H155787 4.571 10.932 9.556 -0.1327 1.0432 1.9458 33071TIP3 H255788 4.674 11.026 9.495 -2.1205 1.5425 -0.8011 33072TIP3 OH255789 8.495 3.258 0.251 0.1646 0.0917 -1.1002 33072TIP3 H155790 8.502 3.163 0.239 -0.0546 -0.1116 0.2170 33072TIP3 H255791 8.411 3.281 0.210 -0.5042 -0.5379 -0.1257 33073TIP3 OH255792 6.731 0.455 9.679 -0.1633 -0.0569 0.9371 33073TIP3 H155793 6.689 0.440 9.594 1.0392 0.1389 0.2885 33073TIP3 H255794 6.779 0.537 9.668 -0.6896 0.4347 2.1035 33074TIP3 OH255795 7.705 7.125 3.317 -0.4681 0.2823 0.1146 33074TIP3 H155796 7.728 7.209 3.278 -0.3475 0.8144 1.2758 33074TIP3 H255797 7.661 7.148 3.399 -1.2616 -0.7808 0.0084 33075TIP3 OH255798 4.460 9.209 3.056 0.1937 -0.5051 0.2138 33075TIP3 H155799 4.504 9.162 3.127 -1.5308 -2.2670 0.2156 33075TIP3 H255800 4.471 9.152 2.980 2.5472 1.6469 -1.1769 33076TIP3 OH255801 10.580 8.708 2.717 0.1772 0.4314 -0.1644 33076TIP3 H155802 10.661 8.663 2.692 -1.1569 -1.5468 -1.1793 33076TIP3 H255803 10.605 8.760 2.794 2.5535 0.4570 -0.8589 33077TIP3 OH255804 2.747 10.410 0.800 -0.3184 0.5157 -0.1864 33077TIP3 H155805 2.686 10.338 0.785 0.1586 0.2230 -0.7781 33077TIP3 H255806 2.825 10.368 0.836 0.4797 0.5391 -1.8214 33078TIP3 OH255807 2.587 8.798 -0.001 -0.0319 -0.1371 -0.3128 33078TIP3 H155808 2.517 8.864 0.005 -0.0088 -0.1798 0.4979 33078TIP3 H255809 2.560 8.729 0.059 -0.0043 -0.8337 -1.0823 33079TIP3 OH255810 2.735 10.342 5.387 -0.1565 0.3093 -0.2201 33079TIP3 H155811 2.828 10.330 5.407 -0.3756 0.2998 0.8476 33079TIP3 H255812 2.727 10.434 5.361 -0.0140 0.6134 0.7631 33080TIP3 OH255813 8.551 7.171 1.213 0.4163 0.3054 0.0478 33080TIP3 H155814 8.593 7.087 1.236 -0.6834 -0.1706 0.3985 33080TIP3 H255815 8.515 7.202 1.296 -0.3265 0.4609 -0.3271 33081TIP3 OH255816 11.330 4.482 2.739 0.4519 0.5629 -0.2205 33081TIP3 H155817 11.236 4.471 2.751 0.5482 0.8635 0.9269 33081TIP3 H255818 11.354 4.552 2.799 1.6231 -0.3830 0.4506 33082TIP3 OH255819 6.221 11.138 8.595 0.0798 0.6753 0.0423 33082TIP3 H155820 6.239 11.116 8.503 -1.1730 0.2482 -0.1274 33082TIP3 H255821 6.274 11.077 8.645 -0.2434 0.0123 -0.4109 33083TIP3 OH255822 5.742 8.398 12.723 0.7868 -0.1539 -0.3560 33083TIP3 H155823 5.685 8.350 12.784 2.0833 -0.8098 0.3877 33083TIP3 H255824 5.689 8.472 12.694 -0.8696 -1.3551 -0.6058 33084TIP3 OH255825 6.107 5.502 1.182 -0.8140 0.0476 0.8627 33084TIP3 H155826 6.180 5.441 1.179 0.4401 1.5160 0.2729 33084TIP3 H255827 6.066 5.495 1.095 0.1100 0.9283 0.3362 33085TIP3 OH255828 4.492 10.133 3.741 -0.4982 -0.5027 -0.1852 33085TIP3 H155829 4.458 10.045 3.756 -0.2538 -0.6135 -0.2743 33085TIP3 H255830 4.502 10.171 3.828 4.5105 -2.4589 0.4128 33086TIP3 OH255831 4.671 4.845 5.120 0.2878 0.1324 0.0739 33086TIP3 H155832 4.750 4.838 5.174 0.6570 1.0330 -0.3125 33086TIP3 H255833 4.689 4.920 5.062 0.0392 -0.9753 -1.4973 33087TIP3 OH255834 11.471 9.745 13.008 -0.2875 0.4677 0.1419 33087TIP3 H155835 11.518 9.667 13.036 -1.1521 0.8388 2.9463 33087TIP3 H255836 11.532 9.817 13.025 -0.6005 0.6503 0.5122 33088TIP3 OH255837 9.023 11.310 13.346 0.0202 -0.0174 -0.6745 33088TIP3 H155838 9.039 11.318 13.440 0.0506 -0.7164 -0.6104 33088TIP3 H255839 9.090 11.250 13.316 0.1562 0.3929 -1.1910 33089TIP3 OH255840 4.990 4.153 10.136 -0.2000 0.2206 -0.2261 33089TIP3 H155841 4.934 4.117 10.067 -0.8636 0.7865 0.0063 33089TIP3 H255842 5.004 4.244 10.109 0.2183 0.2115 -0.0359 33090TIP3 OH255843 2.811 8.032 9.497 -0.4977 -0.0415 0.4012 33090TIP3 H155844 2.838 8.124 9.503 0.8144 -0.4338 0.7559 33090TIP3 H255845 2.751 8.030 9.422 -2.4203 1.5157 1.7598 33091TIP3 OH255846 7.075 1.772 0.687 0.5519 0.1927 0.2429 33091TIP3 H155847 7.156 1.784 0.737 1.3372 -1.8245 -0.4408 33091TIP3 H255848 7.058 1.678 0.693 -1.6989 0.5593 0.2651 33092TIP3 OH255849 1.800 10.768 1.153 -0.1116 -0.5683 -0.9656 33092TIP3 H155850 1.744 10.715 1.097 0.1057 -0.5659 -1.1879 33092TIP3 H255851 1.809 10.851 1.107 1.9261 -1.3393 -2.0772 33093TIP3 OH255852 7.742 5.830 0.935 -0.8054 -0.5968 -0.1188 33093TIP3 H155853 7.717 5.740 0.958 1.3038 -0.7833 1.8244 33093TIP3 H255854 7.808 5.854 1.000 1.6224 0.9151 -2.8675 33094TIP3 OH255855 9.393 5.339 3.624 -0.3546 0.4220 -0.0077 33094TIP3 H155856 9.346 5.347 3.707 -0.6419 -0.9244 -0.0109 33094TIP3 H255857 9.477 5.383 3.639 -1.2224 2.0338 0.3035 33095TIP3 OH255858 4.878 1.276 10.973 0.4929 0.1061 -0.3863 33095TIP3 H155859 4.876 1.280 10.878 0.1628 3.4566 -0.3755 33095TIP3 H255860 4.792 1.310 11.000 0.1086 -1.9043 1.1578 33096TIP3 OH255861 8.279 10.677 2.195 0.1777 0.8536 -0.1652 33096TIP3 H155862 8.367 10.683 2.158 0.4955 -0.5188 0.2941 33096TIP3 H255863 8.239 10.603 2.148 -1.2636 2.3577 -1.3919 33097TIP3 OH255864 10.679 4.681 3.654 -0.0818 -0.3128 -0.3517 33097TIP3 H155865 10.602 4.688 3.711 -1.3693 -0.8615 -1.9236 33097TIP3 H255866 10.739 4.748 3.686 -0.4887 -0.9945 1.9879 33098TIP3 OH255867 4.241 6.689 0.999 0.3855 0.2447 -0.2833 33098TIP3 H155868 4.155 6.652 0.978 0.9330 -1.6083 0.4772 33098TIP3 H255869 4.229 6.730 1.084 0.7542 -2.2353 1.0674 33099TIP3 OH255870 11.422 3.701 0.138 0.1905 0.0370 0.5678 33099TIP3 H155871 11.414 3.752 0.219 0.4736 -0.4685 0.9153 33099TIP3 H255872 11.486 3.750 0.085 0.2034 0.2236 0.7570 33100TIP3 OH255873 5.443 2.987 12.989 0.2955 0.1666 -0.0154 33100TIP3 H155874 5.477 3.076 13.005 1.0225 -0.3113 1.2328 33100TIP3 H255875 5.480 2.934 13.059 -0.9717 -0.9299 -0.1279 33101TIP3 OH255876 1.079 6.809 4.339 0.2557 0.0543 0.1283 33101TIP3 H155877 1.099 6.889 4.387 1.3359 1.3419 -2.2928 33101TIP3 H255878 1.002 6.830 4.287 0.2154 -0.6774 -0.1206 33102TIP3 OH255879 3.978 1.577 12.562 -0.2740 -0.1360 -0.3354 33102TIP3 H155880 4.012 1.562 12.650 -1.6920 -3.1314 -0.1666 33102TIP3 H255881 3.890 1.612 12.576 -0.7305 -1.1767 -0.4957 33103TIP3 OH255882 10.585 9.566 0.898 -0.2673 -0.3726 -0.6255 33103TIP3 H155883 10.612 9.562 0.990 -1.9791 1.2184 -0.0096 33103TIP3 H255884 10.556 9.477 0.879 -0.8063 -0.5115 0.6901 33104TIP3 OH255885 11.061 2.521 3.059 -0.6490 0.5113 -0.0458 33104TIP3 H155886 11.036 2.475 2.979 -2.0106 1.5770 -0.2613 33104TIP3 H255887 10.979 2.549 3.098 0.0849 1.7193 0.7060 33105TIP3 OH255888 9.428 5.920 3.906 0.3949 0.0412 0.1058 33105TIP3 H155889 9.469 5.837 3.882 2.2825 0.8966 0.2142 33105TIP3 H255890 9.343 5.918 3.862 -0.1738 -2.4695 1.1622 33106TIP3 OH255891 0.956 1.718 12.446 0.0689 -0.3964 -0.0217 33106TIP3 H155892 0.889 1.786 12.452 -0.4568 -1.0248 1.9499 33106TIP3 H255893 0.996 1.716 12.533 0.7555 -1.9080 -0.3467 33107TIP3 OH255894 10.298 7.200 11.139 0.2078 0.1943 -0.1518 33107TIP3 H155895 10.216 7.210 11.090 -0.2006 0.6585 0.5906 33107TIP3 H255896 10.276 7.138 11.209 0.4392 0.4477 0.1463 33108TIP3 OH255897 6.458 0.087 1.273 -0.1322 0.1425 0.5700 33108TIP3 H155898 6.384 0.056 1.221 -0.9066 1.6613 0.6843 33108TIP3 H255899 6.496 0.008 1.310 0.2610 -0.9736 -2.0046 33109TIP3 OH255900 9.067 9.968 3.593 0.6977 -0.1617 -0.1847 33109TIP3 H155901 9.083 9.936 3.682 -0.7338 -0.1891 0.0924 33109TIP3 H255902 9.126 9.917 3.538 -1.1700 -3.0747 0.2775 33110TIP3 OH255903 9.330 7.709 9.585 0.0644 -0.3309 0.2085 33110TIP3 H155904 9.412 7.679 9.624 -0.0638 1.5322 2.0391 33110TIP3 H255905 9.282 7.749 9.657 -1.1109 1.3838 -1.4338 33111TIP3 OH255906 5.091 10.025 12.006 -0.5215 -0.8200 0.4549 33111TIP3 H155907 5.077 9.985 12.092 0.1944 0.5276 1.2340 33111TIP3 H255908 5.003 10.049 11.977 -0.9119 -2.4470 0.1880 33112TIP3 OH255909 9.005 4.937 9.685 -0.3844 0.1479 -0.1867 33112TIP3 H155910 9.074 4.952 9.620 0.7698 0.6273 1.1042 33112TIP3 H255911 8.970 5.024 9.703 0.7487 0.3385 1.3317 33113TIP3 OH255912 5.790 10.416 12.026 -0.3860 0.1520 -0.1283 33113TIP3 H155913 5.763 10.507 12.034 -0.3376 0.1943 -0.4257 33113TIP3 H255914 5.885 10.418 12.028 -0.2651 0.4191 -2.9748 33114TIP3 OH255915 4.328 7.665 12.553 0.0857 -0.0703 0.9084 33114TIP3 H155916 4.382 7.738 12.581 -1.4291 1.6854 -0.4773 33114TIP3 H255917 4.351 7.652 12.461 -1.6681 0.6265 0.3307 33115TIP3 OH255918 8.744 2.470 0.874 1.0079 0.7168 -0.0417 33115TIP3 H155919 8.736 2.393 0.818 0.3451 2.6217 -2.8271 33115TIP3 H255920 8.836 2.493 0.870 1.4414 -0.5010 1.7603 33116TIP3 OH255921 10.586 9.207 11.936 -0.2612 -0.3768 0.2239 33116TIP3 H155922 10.599 9.283 11.992 -1.5257 -0.4730 0.6730 33116TIP3 H255923 10.492 9.207 11.916 -0.3159 -1.8795 0.3506 33117TIP3 OH255924 6.115 7.608 4.937 -0.4419 0.1394 0.0688 33117TIP3 H155925 6.090 7.689 4.982 -1.0656 -1.2772 2.4477 33117TIP3 H255926 6.210 7.612 4.929 -0.5437 1.4915 -0.7173 33118TIP3 OH255927 2.366 8.584 2.663 -0.0621 0.0115 -0.0496 33118TIP3 H155928 2.343 8.533 2.741 0.2756 0.2596 0.2123 33118TIP3 H255929 2.408 8.521 2.605 -2.3662 -0.7333 -1.0159 33119TIP3 OH255930 9.789 3.116 1.650 -0.6126 0.2609 0.6038 33119TIP3 H155931 9.790 3.187 1.715 -0.4376 1.1306 -0.3091 33119TIP3 H255932 9.866 3.063 1.672 -0.1233 0.9739 0.6779 33120TIP3 OH255933 5.841 2.384 12.756 -0.2328 -0.4942 0.2297 33120TIP3 H155934 5.766 2.406 12.811 -0.0368 1.0123 -0.0529 33120TIP3 H255935 5.802 2.350 12.675 -0.6381 0.3328 0.0628 33121TIP3 OH255936 6.654 9.344 10.364 0.2393 0.9021 -0.3556 33121TIP3 H155937 6.599 9.420 10.384 0.4826 1.2642 -1.0427 33121TIP3 H255938 6.658 9.341 10.269 1.7985 1.1681 -0.3273 33122TIP3 OH255939 2.405 4.078 12.080 -0.2286 -0.1689 -0.4769 33122TIP3 H155940 2.454 4.157 12.105 0.3608 -0.8380 0.5408 33122TIP3 H255941 2.344 4.108 12.013 -0.7029 1.3739 0.5887 33123TIP3 OH255942 8.366 11.122 4.432 0.3614 -0.4163 -0.3116 33123TIP3 H155943 8.301 11.052 4.424 -0.2472 0.0463 0.3912 33123TIP3 H255944 8.448 11.083 4.401 -0.1799 -1.1106 -0.9046 33124TIP3 OH255945 10.014 4.693 3.875 -0.5881 0.1760 -0.5315 33124TIP3 H155946 9.964 4.681 3.956 -1.2011 -0.7404 -1.0199 33124TIP3 H255947 9.964 4.756 3.824 -0.0177 1.0236 -0.0676 33125TIP3 OH255948 5.413 0.751 3.534 -0.2513 0.1897 0.0061 33125TIP3 H155949 5.340 0.689 3.531 -0.6794 0.6293 1.0376 33125TIP3 H255950 5.375 0.835 3.511 -0.3145 0.6135 1.5271 33126TIP3 OH255951 1.737 7.814 12.849 0.0435 -0.2739 0.3412 33126TIP3 H155952 1.779 7.855 12.924 -1.0572 -1.0201 1.3972 33126TIP3 H255953 1.763 7.722 12.854 -4.4842 -1.7133 3.2830 33127TIP3 OH255954 6.768 8.410 1.831 -0.7057 0.1306 0.1435 33127TIP3 H155955 6.733 8.419 1.920 -0.1968 0.2415 0.3406 33127TIP3 H255956 6.713 8.467 1.777 0.3491 1.8257 0.7790 33128TIP3 OH255957 2.080 7.843 9.889 -0.1851 0.0708 0.2456 33128TIP3 H155958 2.142 7.872 9.957 -0.0803 -2.5183 1.3733 33128TIP3 H255959 2.130 7.781 9.836 -1.1053 -0.1209 -0.4224 33129TIP3 OH255960 7.001 5.279 9.775 -0.6029 -0.1821 0.2952 33129TIP3 H155961 7.056 5.323 9.710 -0.2604 -0.2444 0.5367 33129TIP3 H255962 6.931 5.239 9.724 -0.4204 -0.1044 -0.0215 33130TIP3 OH255963 6.342 0.325 2.839 0.0192 -0.5124 0.4046 33130TIP3 H155964 6.412 0.308 2.776 0.1005 -1.2236 0.6746 33130TIP3 H255965 6.351 0.255 2.904 -0.9217 -0.5930 0.4630 33131TIP3 OH255966 6.656 2.483 1.330 -0.0868 -0.1057 -0.3420 33131TIP3 H155967 6.647 2.507 1.423 -0.5812 -0.2293 -0.3601 33131TIP3 H255968 6.570 2.499 1.292 -0.4760 -1.9933 -0.3437 33132TIP3 OH255969 4.689 9.190 13.014 0.2294 -0.1676 -0.4075 33132TIP3 H155970 4.654 9.229 13.094 0.1977 0.3401 -0.6616 33132TIP3 H255971 4.729 9.108 13.042 0.4359 0.1244 0.1641 33133TIP3 OH255972 7.834 0.168 11.058 -0.1296 0.2466 0.1864 33133TIP3 H155973 7.794 0.255 11.058 0.9318 0.7538 1.3768 33133TIP3 H255974 7.761 0.109 11.040 -1.0735 1.2969 0.4426 33134TIP3 OH255975 0.928 2.062 13.139 0.3941 -0.2348 -0.3588 33134TIP3 H155976 1.022 2.063 13.117 -0.0929 -0.9991 -2.7174 33134TIP3 H255977 0.925 2.019 13.224 2.0870 -1.6342 -0.9341 33135TIP3 OH255978 11.073 11.538 12.261 -0.3298 -0.2308 0.2296 33135TIP3 H155979 11.070 11.534 12.357 -0.3673 -1.3851 0.1927 33135TIP3 H255980 11.127 11.463 12.236 -2.1867 -1.3235 -0.7461 33136TIP3 OH255981 11.449 10.039 3.247 -0.2477 0.1963 0.1411 33136TIP3 H155982 11.543 10.036 3.264 -0.8588 -2.3151 4.3915 33136TIP3 H255983 11.436 9.976 3.175 1.1229 -1.5958 1.3707 33137TIP3 OH255984 3.731 9.101 0.418 0.1430 -0.1990 0.3850 33137TIP3 H155985 3.688 9.123 0.336 -0.0478 0.0243 0.5477 33137TIP3 H255986 3.660 9.078 0.478 0.3571 -2.2811 -0.0695 33138TIP3 OH255987 10.523 7.822 2.682 0.6041 0.2187 0.0337 33138TIP3 H155988 10.515 7.780 2.596 -0.3243 0.6982 -0.1280 33138TIP3 H255989 10.613 7.853 2.685 0.2782 1.4190 -1.3524 33139TIP3 OH255990 2.113 11.338 9.201 -0.0471 0.6393 -0.4026 33139TIP3 H155991 2.205 11.363 9.197 0.4067 -0.9394 -0.8582 33139TIP3 H255992 2.104 11.296 9.286 -0.0660 -0.1102 -0.7608 33140TIP3 OH255993 3.824 8.858 13.553 -0.2076 -0.0431 -0.4469 33140TIP3 H155994 3.866 8.790 13.605 1.4140 0.6617 -0.7743 33140TIP3 H255995 3.735 8.864 13.588 0.8022 0.4172 2.2592 33141TIP3 OH255996 5.886 8.019 10.878 0.7006 0.3625 -1.0644 33141TIP3 H155997 5.832 8.059 10.811 -0.0192 0.7373 -0.2850 33141TIP3 H255998 5.847 7.933 10.893 0.2106 0.6879 -0.4017 33142TIP3 OH255999 3.850 11.277 11.200 0.2200 -0.4801 0.4778 33142TIP3 H156000 3.903 11.338 11.149 1.4089 0.1614 2.3631 33142TIP3 H256001 3.868 11.300 11.291 -2.6496 -0.8199 1.2425 33143TIP3 OH256002 6.077 7.550 2.382 -0.1853 -0.2827 0.7272 33143TIP3 H156003 5.998 7.597 2.406 -0.4248 -0.5773 0.5230 33143TIP3 H256004 6.092 7.489 2.454 0.1772 0.1696 1.0357 33144TIP3 OH256005 1.682 3.865 1.495 -0.2689 0.1294 0.0141 33144TIP3 H156006 1.771 3.857 1.529 -0.1219 0.0371 -0.3770 33144TIP3 H256007 1.641 3.781 1.514 -0.1370 0.0207 -0.1690 33145TIP3 OH256008 9.098 6.015 2.498 0.1418 0.0305 -0.4909 33145TIP3 H156009 9.118 5.926 2.468 0.3848 -0.0978 0.0351 33145TIP3 H256010 9.177 6.065 2.478 0.7741 -0.3206 0.9616 33146TIP3 OH256011 9.214 8.193 3.904 0.3007 0.0014 -0.5352 33146TIP3 H156012 9.238 8.102 3.919 0.1484 0.1034 0.3960 33146TIP3 H256013 9.233 8.237 3.987 -0.0707 0.7236 -0.8220 33147TIP3 OH256014 4.599 6.178 2.624 -0.1365 -0.3949 1.0127 33147TIP3 H156015 4.598 6.083 2.614 -1.4748 -0.4550 1.4831 33147TIP3 H256016 4.517 6.198 2.669 0.3461 0.9389 1.3516 33148TIP3 OH256017 1.839 9.201 11.669 -0.0694 -0.5137 -0.3210 33148TIP3 H156018 1.803 9.231 11.753 0.1352 0.4959 -0.5767 33148TIP3 H256019 1.886 9.277 11.635 1.7704 -1.5921 -0.3112 33149TIP3 OH256020 9.503 0.464 2.383 0.0481 -0.4393 0.9788 33149TIP3 H156021 9.434 0.469 2.317 -0.3878 -0.4554 1.4290 33149TIP3 H256022 9.546 0.550 2.380 0.4994 -0.6879 0.1770 33150TIP3 OH256023 10.681 10.281 4.073 1.0157 -0.2271 -0.1005 33150TIP3 H156024 10.763 10.294 4.025 2.0623 -1.7401 1.1324 33150TIP3 H256025 10.693 10.196 4.117 -0.8288 -0.0198 0.9056 33151TIP3 OH256026 10.354 7.226 2.398 -0.4208 0.1294 0.1857 33151TIP3 H156027 10.351 7.317 2.429 -0.2954 0.1100 0.2530 33151TIP3 H256028 10.321 7.174 2.471 -1.1795 0.1852 -0.1054 33152TIP3 OH256029 7.847 9.559 3.828 -0.2023 -0.1474 0.0410 33152TIP3 H156030 7.845 9.478 3.776 -0.0760 1.0793 -1.9773 33152TIP3 H256031 7.910 9.615 3.783 -0.7378 1.3117 1.0305 33153TIP3 OH256032 7.759 0.502 1.868 0.3830 0.3358 0.2290 33153TIP3 H156033 7.663 0.499 1.872 0.3005 -0.7797 -1.6294 33153TIP3 H256034 7.780 0.595 1.882 -0.9481 0.6040 0.6360 33154TIP3 OH256035 2.157 5.363 13.326 -0.3929 0.6311 0.2019 33154TIP3 H156036 2.075 5.371 13.374 -0.5812 -0.1039 0.0012 33154TIP3 H256037 2.135 5.316 13.246 0.4497 -0.7132 0.7298 33155TIP3 OH256038 2.279 6.807 9.116 -0.3715 0.0807 0.3605 33155TIP3 H156039 2.334 6.781 9.042 0.8610 1.8619 0.5786 33155TIP3 H256040 2.264 6.901 9.104 -2.7611 -0.1851 0.7561 33156TIP3 OH256041 9.233 3.552 1.319 -0.1452 -0.1095 -0.5218 33156TIP3 H156042 9.142 3.524 1.325 0.0471 -0.5462 0.7751 33156TIP3 H256043 9.276 3.481 1.271 -0.2093 -0.6450 0.2008 33157TIP3 OH256044 6.703 7.130 12.391 -0.2223 0.9368 0.1963 33157TIP3 H156045 6.629 7.178 12.353 -0.2965 1.4617 0.9799 33157TIP3 H256046 6.769 7.198 12.408 0.0213 0.6273 0.5009 33158TIP3 OH256047 1.754 4.688 5.228 -0.1989 0.5993 -0.4026 33158TIP3 H156048 1.689 4.689 5.158 -0.4678 -0.4967 -0.1952 33158TIP3 H256049 1.838 4.686 5.182 -0.3792 -0.8600 -0.7536 33159TIP3 OH256050 10.767 7.215 0.726 0.5894 -0.5232 0.1339 33159TIP3 H156051 10.758 7.309 0.714 0.9069 -0.4709 0.3025 33159TIP3 H256052 10.748 7.178 0.640 -1.4275 -0.4381 0.4978 33160TIP3 OH256053 4.269 6.036 10.288 0.2241 0.4176 0.1306 33160TIP3 H156054 4.342 5.977 10.270 -0.2743 0.0795 -0.8639 33160TIP3 H256055 4.234 6.007 10.372 1.0000 0.3500 0.4317 33161TIP3 OH256056 1.193 0.800 2.204 -0.1992 0.0569 0.0315 33161TIP3 H156057 1.242 0.739 2.260 -1.3837 -1.1974 -0.2412 33161TIP3 H256058 1.210 0.770 2.115 -0.8182 0.1069 -0.1065 33162TIP3 OH256059 6.446 11.315 4.389 -0.8926 -0.0302 0.4020 33162TIP3 H156060 6.400 11.299 4.471 0.0903 -1.6372 0.6823 33162TIP3 H256061 6.429 11.237 4.336 -0.3057 0.3218 -0.3287 33163TIP3 OH256062 0.113 0.779 12.178 0.1423 -0.5014 0.0310 33163TIP3 H156063 0.132 0.707 12.238 -1.7251 -2.2388 -1.3395 33163TIP3 H256064 0.032 0.754 12.134 -0.8512 2.6861 -0.2042 33164TIP3 OH256065 3.006 10.294 4.457 0.0650 0.2653 0.1797 33164TIP3 H156066 3.096 10.290 4.425 0.2682 0.9080 0.6629 33164TIP3 H256067 2.989 10.387 4.473 -1.3779 0.4067 -1.8075 33165TIP3 OH256068 11.174 5.427 10.568 -0.4542 -0.0688 0.5617 33165TIP3 H156069 11.147 5.479 10.644 0.6460 -1.1686 1.7452 33165TIP3 H256070 11.224 5.354 10.604 -1.3231 -1.5914 -1.0919 33166TIP3 OH256071 3.043 0.072 2.557 0.3377 -0.3930 -0.2898 33166TIP3 H156072 3.031 0.084 2.651 -0.3007 1.9655 -0.5875 33166TIP3 H256073 3.138 0.066 2.545 0.3897 -1.6098 0.5483 33167TIP3 OH256074 9.966 0.872 0.420 -0.4290 0.7824 -0.5077 33167TIP3 H156075 9.931 0.824 0.495 -0.6374 0.5687 -0.7427 33167TIP3 H256076 10.034 0.814 0.384 0.5546 1.4181 0.2668 33168TIP3 OH256077 2.108 4.644 3.158 0.2492 0.4036 0.1382 33168TIP3 H156078 2.107 4.585 3.234 0.6144 0.0488 -0.1305 33168TIP3 H256079 2.177 4.707 3.178 1.0554 -0.3064 -0.3602 33169TIP3 OH256080 6.724 1.621 1.288 0.4381 -0.2270 0.3420 33169TIP3 H156081 6.705 1.693 1.228 -1.4675 -1.1490 -0.2399 33169TIP3 H256082 6.803 1.649 1.335 -1.2320 3.0494 1.4388 33170TIP3 OH256083 3.112 7.162 -0.016 -0.0055 0.3791 -0.2273 33170TIP3 H156084 3.081 7.243 -0.057 0.5431 1.2311 0.9800 33170TIP3 H256085 3.099 7.176 0.077 -1.3447 -1.5727 -0.0532 33171TIP3 OH256086 7.330 1.823 11.667 -0.3308 -0.6713 0.0961 33171TIP3 H156087 7.317 1.917 11.670 0.0103 -0.6439 1.1804 33171TIP3 H256088 7.242 1.787 11.656 -0.4285 -0.2217 -0.6078 33172TIP3 OH256089 6.762 8.650 1.069 0.3411 0.0102 -0.1554 33172TIP3 H156090 6.779 8.571 1.018 -1.9068 0.6334 -2.0423 33172TIP3 H256091 6.667 8.653 1.077 0.5061 0.5605 3.2470 33173TIP3 OH256092 11.635 2.765 0.629 -0.3109 0.0775 0.3986 33173TIP3 H156093 11.647 2.692 0.568 0.2628 -0.0419 0.6479 33173TIP3 H256094 11.543 2.791 0.618 -0.3244 -0.2180 -0.2027 33174TIP3 OH256095 6.439 0.078 3.722 -0.0194 -0.5402 -0.1403 33174TIP3 H156096 6.359 0.059 3.672 1.5857 -1.3031 -2.6364 33174TIP3 H256097 6.478 -0.008 3.739 2.1128 -0.1204 -2.3561 33175TIP3 OH256098 0.134 1.217 12.153 -0.9031 -0.8795 0.2216 33175TIP3 H156099 0.153 1.170 12.234 1.0698 -0.3670 0.1007 33175TIP3 H256100 0.135 1.309 12.178 -0.8965 -0.7452 -0.2710 33176TIP3 OH256101 6.538 11.217 0.029 -0.3439 0.5938 0.2644 33176TIP3 H156102 6.556 11.205 0.122 0.0351 -0.1171 0.1013 33176TIP3 H256103 6.623 11.234 -0.010 -0.4644 0.5979 -0.0012 33177TIP3 OH256104 10.830 11.602 1.965 -0.1782 0.0191 -0.1786 33177TIP3 H156105 10.904 11.578 2.021 0.6492 -0.2973 -1.3678 33177TIP3 H256106 10.806 11.690 1.994 0.2431 -0.1265 0.6435 33178TIP3 OH256107 4.135 6.450 3.781 -0.4325 0.1013 0.0476 33178TIP3 H156108 4.226 6.430 3.802 -0.2692 -0.7239 -1.3343 33178TIP3 H256109 4.130 6.445 3.686 -1.5978 1.6263 -0.0122 33179TIP3 OH256110 6.172 1.161 12.591 -0.1049 -0.0832 -0.4120 33179TIP3 H156111 6.170 1.233 12.654 -0.7571 0.3207 -0.8873 33179TIP3 H256112 6.236 1.187 12.525 0.8522 -0.6691 0.2473 33180TIP3 OH256113 9.692 2.281 2.517 0.0286 0.0144 0.6921 33180TIP3 H156114 9.626 2.215 2.495 0.2323 0.0791 -0.1614 33180TIP3 H256115 9.736 2.300 2.434 -0.0254 1.2289 0.9218 33181TIP3 OH256116 3.970 7.175 12.192 0.3308 -0.6305 0.7904 33181TIP3 H156117 4.000 7.263 12.214 -0.7170 -0.4447 1.5855 33181TIP3 H256118 4.019 7.117 12.250 0.1523 -0.4588 1.1127 33182TIP3 OH256119 0.293 10.895 3.232 0.4543 0.3077 0.5365 33182TIP3 H156120 0.361 10.894 3.165 -0.5425 -0.1042 -0.5063 33182TIP3 H256121 0.212 10.916 3.184 -0.3973 -0.6596 1.4837 33183TIP3 OH256122 6.542 1.224 1.586 0.2790 0.1512 -0.2253 33183TIP3 H156123 6.465 1.190 1.540 2.0711 -1.2972 -2.3598 33183TIP3 H256124 6.562 1.307 1.542 -0.4271 0.8917 0.8056 33184TIP3 OH256125 3.961 2.934 3.683 -0.0901 -0.1498 -0.1023 33184TIP3 H156126 4.021 3.007 3.667 2.4310 -2.0700 -0.2014 33184TIP3 H256127 3.938 2.903 3.595 -1.7910 0.9140 -0.0801 33185TIP3 OH256128 9.221 9.552 0.361 -0.1370 0.4514 -0.3186 33185TIP3 H156129 9.267 9.488 0.414 -1.7637 -0.3527 0.2040 33185TIP3 H256130 9.189 9.503 0.285 0.5037 1.1615 -1.0644 33186TIP3 OH256131 4.357 10.650 2.553 0.3294 0.1215 0.0387 33186TIP3 H156132 4.399 10.717 2.607 2.8409 -0.5872 -0.8831 33186TIP3 H256133 4.394 10.568 2.585 -1.5104 -0.7025 0.1232 33187TIP3 OH256134 4.409 2.167 2.821 0.1024 0.7532 -0.4773 33187TIP3 H156135 4.334 2.174 2.762 1.0159 -0.9875 -1.9300 33187TIP3 H256136 4.375 2.118 2.896 -0.4817 0.9825 -0.5819 33188TIP3 OH256137 0.964 3.333 2.718 -0.4880 -0.0215 -0.2904 33188TIP3 H156138 1.036 3.358 2.661 -1.0511 -0.6941 -1.3288 33188TIP3 H256139 0.896 3.398 2.701 0.1192 1.0588 1.2449 33189TIP3 OH256140 5.202 2.550 12.734 0.3734 0.1184 0.2840 33189TIP3 H156141 5.292 2.517 12.734 0.5336 0.5045 1.2693 33189TIP3 H256142 5.188 2.583 12.645 1.1742 -0.0183 0.1019 33190TIP3 OH256143 3.684 5.864 10.049 0.8652 -0.5816 0.5604 33190TIP3 H156144 3.758 5.922 10.033 -1.8433 3.1921 0.3944 33190TIP3 H256145 3.640 5.856 9.964 0.1975 -1.4084 0.9666 33191TIP3 OH256146 1.970 9.844 0.860 0.0526 -0.2213 -0.3135 33191TIP3 H156147 2.026 9.838 0.938 0.0256 -0.9253 -0.3378 33191TIP3 H256148 2.030 9.866 0.789 0.0191 0.8091 -0.0309 33192TIP3 OH256149 6.794 10.210 1.482 -0.4637 0.4033 0.0552 33192TIP3 H156150 6.754 10.123 1.484 1.1457 -0.6784 -3.9274 33192TIP3 H256151 6.727 10.267 1.444 -1.7896 1.2667 3.3458 33193TIP3 OH256152 7.787 0.846 4.498 -0.3797 0.0793 -0.5121 33193TIP3 H156153 7.728 0.884 4.433 -0.3741 0.8354 -0.0822 33193TIP3 H256154 7.749 0.871 4.582 0.4872 0.4685 -0.2278 33194TIP3 OH256155 6.035 2.181 12.988 -0.4542 -0.2267 0.0504 33194TIP3 H156156 6.028 2.186 12.893 2.1354 -0.8647 -0.2525 33194TIP3 H256157 5.984 2.103 13.012 -0.4482 -0.5426 -0.9276 33195TIP3 OH256158 10.729 5.535 3.002 -0.2222 0.6060 0.6168 33195TIP3 H156159 10.819 5.568 3.000 0.0056 -0.0346 -0.1425 33195TIP3 H256160 10.680 5.595 2.945 -0.1214 0.5364 0.4546 33196TIP3 OH256161 11.402 3.461 9.091 0.2927 -0.1194 0.1364 33196TIP3 H156162 11.348 3.411 9.030 -0.8566 0.5116 0.6026 33196TIP3 H256163 11.472 3.401 9.117 -0.1299 -0.9234 -0.5507 33197TIP3 OH256164 0.399 9.950 0.204 0.0948 -0.1036 -0.4528 33197TIP3 H156165 0.325 9.889 0.200 -0.2062 0.3199 -1.9616 33197TIP3 H256166 0.367 10.030 0.163 0.2192 1.4418 2.2210 33198TIP3 OH256167 7.569 1.519 11.942 0.1474 -0.0036 -0.2675 33198TIP3 H156168 7.630 1.572 11.891 -0.5320 0.0400 -1.0573 33198TIP3 H256169 7.625 1.466 11.999 0.8817 0.6069 -0.4086 33199TIP3 OH256170 3.858 0.951 12.282 0.3872 0.0659 0.0464 33199TIP3 H156171 3.924 0.901 12.331 0.2161 0.4995 0.7233 33199TIP3 H256172 3.906 1.025 12.245 0.3556 0.1800 0.2326 33200TIP3 OH256173 5.259 4.781 3.640 0.1030 0.1548 -0.2848 33200TIP3 H156174 5.351 4.755 3.639 -0.2826 -1.3353 0.3019 33200TIP3 H256175 5.255 4.856 3.580 1.6429 0.0960 -0.5104 33201TIP3 OH256176 1.070 8.620 2.509 0.4528 0.2452 0.2293 33201TIP3 H156177 1.145 8.576 2.548 -0.5703 -1.2103 0.6536 33201TIP3 H256178 0.996 8.595 2.565 -0.1182 3.0111 0.8494 33202TIP3 OH256179 6.485 4.252 12.406 0.5673 0.3629 -0.4275 33202TIP3 H156180 6.467 4.166 12.444 0.5060 0.3099 -0.5798 33202TIP3 H256181 6.406 4.275 12.358 0.4998 0.6029 -0.2039 33203TIP3 OH256182 0.922 0.312 4.111 -0.0384 0.0777 0.7648 33203TIP3 H156183 0.957 0.369 4.180 -1.0596 1.2274 0.3818 33203TIP3 H256184 0.832 0.295 4.138 0.2120 -1.2969 0.8080 33204TIP3 OH256185 6.739 7.781 0.697 -0.1730 -0.3891 -0.1545 33204TIP3 H156186 6.695 7.793 0.781 4.6567 0.8793 2.5525 33204TIP3 H256187 6.763 7.689 0.694 -0.6270 -0.5029 -0.3149 33205TIP3 OH256188 9.523 6.232 4.280 -0.1480 0.1657 0.3894 33205TIP3 H156189 9.566 6.210 4.197 -1.5554 -1.7022 0.1009 33205TIP3 H256190 9.449 6.287 4.255 0.7346 1.5464 0.6809 33206TIP3 OH256191 5.580 9.153 3.298 -0.1778 0.6987 0.8684 33206TIP3 H156192 5.597 9.247 3.297 -2.8363 1.2596 0.7409 33206TIP3 H256193 5.494 9.145 3.339 -0.8343 -1.5022 -0.7730 33207TIP3 OH256194 6.153 0.025 3.141 -0.6730 0.7789 -0.4791 33207TIP3 H156195 6.091 0.088 3.178 -1.0514 1.5985 -2.4038 33207TIP3 H256196 6.193 0.071 3.067 2.7790 0.5267 1.0719 33208TIP3 OH256197 4.063 10.378 1.113 0.5491 0.2996 -0.4018 33208TIP3 H156198 4.123 10.333 1.054 -0.8082 -1.8717 -0.2401 33208TIP3 H256199 4.120 10.430 1.170 2.6193 -3.5466 1.3955 33209TIP3 OH256200 5.756 9.107 3.100 0.3977 0.6353 0.3104 33209TIP3 H156201 5.712 9.084 3.181 -0.1677 1.9196 0.3889 33209TIP3 H256202 5.747 9.029 3.045 1.2919 -0.4604 1.6571 33210TIP3 OH256203 6.587 9.557 4.691 -0.1580 -0.3095 -0.2268 33210TIP3 H156204 6.638 9.578 4.769 1.1337 -0.1353 -1.0932 33210TIP3 H256205 6.575 9.462 4.695 -2.8237 -0.0192 1.7678 33211TIP3 OH256206 4.610 2.419 3.152 -1.0848 -0.4384 -0.4690 33211TIP3 H156207 4.650 2.339 3.185 -0.9972 0.3335 1.4818 33211TIP3 H256208 4.655 2.437 3.070 1.7428 -0.3132 0.9713 33212TIP3 OH256209 8.248 9.831 3.151 -0.7582 0.5842 0.7795 33212TIP3 H156210 8.172 9.822 3.094 -0.3317 -1.8389 0.4531 33212TIP3 H256211 8.320 9.855 3.092 -1.2116 2.8241 1.0806 33213TIP3 OH256212 6.157 7.676 2.688 0.1091 -0.0043 -0.3383 33213TIP3 H156213 6.133 7.585 2.700 0.4917 -0.3384 -1.8904 33213TIP3 H256214 6.075 7.724 2.700 0.1257 -0.3864 1.7062 33214TIP3 OH256215 5.520 7.722 3.398 0.0997 -0.4257 0.3362 33214TIP3 H156216 5.592 7.660 3.409 2.5938 1.8681 -1.5367 33214TIP3 H256217 5.460 7.678 3.337 0.7714 -1.7405 0.5881 33215TIP3 OH256218 8.197 7.471 11.790 0.1102 0.7481 -0.2307 33215TIP3 H156219 8.245 7.399 11.749 -0.7858 -0.4697 0.7586 33215TIP3 H256220 8.263 7.538 11.806 0.8688 0.3877 -1.6810 33216TIP3 OH256221 10.197 9.894 2.764 0.0417 -0.7231 -0.0281 33216TIP3 H156222 10.229 9.980 2.793 -0.6603 -0.2668 -0.5792 33216TIP3 H256223 10.268 9.858 2.712 0.3076 -0.4452 0.1391 33217TIP3 OH256224 4.314 9.055 2.295 -0.0060 0.0608 0.5862 33217TIP3 H156225 4.274 9.064 2.208 -0.2752 -0.3623 0.6662 33217TIP3 H256226 4.399 9.015 2.278 0.5830 1.3631 0.3718 33218TIP3 OH256227 1.056 3.017 9.897 0.8283 -0.1027 -0.3307 33218TIP3 H156228 0.999 3.005 9.973 1.6721 -1.7643 0.1001 33218TIP3 H256229 1.068 2.928 9.863 0.6836 0.5716 -2.2679 33219TIP3 OH256230 7.779 9.843 1.483 -0.7086 0.4009 -0.6692 33219TIP3 H156231 7.861 9.794 1.488 1.0594 3.2599 1.2958 33219TIP3 H256232 7.787 9.894 1.402 -0.5437 0.6099 -0.5250 33220TIP3 OH256233 7.006 8.060 13.081 0.1494 0.0294 -0.0868 33220TIP3 H156234 7.057 8.091 13.006 1.2402 -0.4647 0.4339 33220TIP3 H256235 7.013 7.965 13.077 1.0648 0.0189 1.2011 33221TIP3 OH256236 2.320 9.306 0.466 0.1834 -0.0712 -0.0795 33221TIP3 H156237 2.254 9.373 0.448 -0.3529 -0.4840 0.3239 33221TIP3 H256238 2.383 9.350 0.523 0.4585 0.4325 -0.7516 33222TIP3 OH256239 1.809 9.331 1.171 -0.2336 -0.0897 -0.0510 33222TIP3 H156240 1.899 9.346 1.200 -0.2053 -1.3850 0.5690 33222TIP3 H256241 1.793 9.238 1.187 -2.1992 0.4168 1.2634 33223TIP3 OH256242 2.417 0.883 1.233 0.2360 0.5580 0.4645 33223TIP3 H156243 2.486 0.820 1.212 -0.0064 0.3481 0.2838 33223TIP3 H256244 2.335 0.835 1.216 0.0485 0.8768 0.4551 33224TIP3 OH256245 6.197 5.798 0.770 0.5260 -0.2100 -0.2477 33224TIP3 H156246 6.137 5.737 0.727 -0.4219 -1.6619 2.8411 33224TIP3 H256247 6.247 5.744 0.831 -0.5710 1.9828 2.8487 33225TIP3 OH256248 3.378 10.661 9.365 0.5902 -0.2073 -0.1155 33225TIP3 H156249 3.326 10.725 9.317 -2.3212 -1.7167 0.8138 33225TIP3 H256250 3.434 10.621 9.298 -1.3955 -0.3766 -1.7680 33226TIP3 OH256251 3.078 9.661 13.345 -0.0644 0.0787 -0.3783 33226TIP3 H156252 3.142 9.661 13.416 -2.7435 0.2676 2.2806 33226TIP3 H256253 3.054 9.753 13.334 -1.7332 -0.1789 0.6366 33227TIP3 OH256254 2.712 11.063 10.306 -0.8850 0.0385 -0.2151 33227TIP3 H156255 2.747 10.998 10.246 0.7637 0.3559 0.3293 33227TIP3 H256256 2.682 11.134 10.250 0.8196 0.4235 -0.7018 33228TIP3 OH256257 6.746 9.517 1.653 0.1714 0.0658 -0.0845 33228TIP3 H156258 6.718 9.441 1.602 0.6800 0.4520 -0.9674 33228TIP3 H256259 6.694 9.513 1.733 -0.4559 -0.7072 -0.5193 33229TIP3 OH256260 2.253 9.648 3.504 0.2857 -0.2946 0.2316 33229TIP3 H156261 2.188 9.658 3.434 -1.3501 0.9205 1.8454 33229TIP3 H256262 2.251 9.555 3.526 0.1390 -0.5183 -0.6701 33230TIP3 OH256263 0.850 4.804 2.788 -0.0943 -0.3362 0.0316 33230TIP3 H156264 0.850 4.710 2.805 0.4313 -0.3698 -0.1493 33230TIP3 H256265 0.807 4.813 2.703 0.0800 -0.4355 -0.0672 33231TIP3 OH256266 4.119 3.884 11.675 0.5726 -0.1621 0.1009 33231TIP3 H156267 4.101 3.805 11.624 0.7630 0.1542 -0.4603 33231TIP3 H256268 4.170 3.940 11.617 -0.6410 0.9213 0.0312 33232TIP3 OH256269 9.851 6.475 0.985 -0.4330 -0.0356 -0.0437 33232TIP3 H156270 9.780 6.410 0.984 0.3986 -0.9672 -0.8792 33232TIP3 H256271 9.929 6.425 0.961 0.1725 1.3705 -1.1097 33233TIP3 OH256272 10.634 11.482 2.151 0.0658 0.5114 -0.1312 33233TIP3 H156273 10.644 11.473 2.057 -0.8653 2.0411 -0.3989 33233TIP3 H256274 10.708 11.536 2.179 0.9747 -0.8483 0.2249 33234TIP3 OH256275 7.010 9.689 12.217 -0.3133 0.3561 0.0249 33234TIP3 H156276 7.071 9.615 12.211 -1.4359 -0.6244 0.3589 33234TIP3 H256277 6.943 9.660 12.279 -0.3920 1.9537 0.7424 33235TIP3 OH256278 8.753 9.685 0.460 -0.0397 0.4454 0.4098 33235TIP3 H156279 8.843 9.683 0.492 0.6281 0.8708 -1.3514 33235TIP3 H256280 8.716 9.764 0.499 0.4090 0.3978 0.9520 33236TIP3 OH256281 10.972 4.691 3.380 -0.4014 0.7960 -0.3084 33236TIP3 H156282 10.992 4.690 3.474 -3.0127 -1.0875 0.3613 33236TIP3 H256283 11.052 4.723 3.338 0.9338 1.4513 2.5216 33237TIP3 OH256284 11.434 6.907 4.204 -0.1111 0.0533 0.3333 33237TIP3 H156285 11.504 6.883 4.143 1.2806 -2.3964 2.6733 33237TIP3 H256286 11.457 6.995 4.233 0.4897 0.3241 -0.8777 33238TIP3 OH256287 3.394 10.851 3.390 0.1353 -0.1960 -0.0768 33238TIP3 H156288 3.439 10.771 3.362 0.7465 0.2749 -0.4676 33238TIP3 H256289 3.326 10.865 3.324 0.9492 0.3793 -0.8107 33239TIP3 OH256290 9.710 8.575 4.617 0.3054 0.1471 -0.3729 33239TIP3 H156291 9.750 8.594 4.701 3.8416 2.1051 -2.2838 33239TIP3 H256292 9.784 8.560 4.557 -1.9503 -0.0652 -3.3747 33240TIP3 OH256293 6.853 10.520 1.146 -0.1008 -0.3103 -0.5799 33240TIP3 H156294 6.782 10.548 1.203 -0.6733 -0.6271 -1.1247 33240TIP3 H256295 6.906 10.461 1.199 0.3809 0.7559 0.1720 33241TIP3 OH256296 2.487 1.444 11.252 -0.1533 -0.2263 -0.0732 33241TIP3 H156297 2.417 1.496 11.213 0.4442 -0.2115 -1.1664 33241TIP3 H256298 2.515 1.385 11.182 1.6010 0.4543 0.0148 33242TIP3 OH256299 7.028 9.205 1.244 -0.1185 -0.1073 -0.2539 33242TIP3 H156300 6.981 9.268 1.190 0.7393 0.0618 -0.8060 33242TIP3 H256301 7.100 9.174 1.189 1.0844 0.4521 0.9349 33243TIP3 OH256302 3.388 6.586 0.889 -0.4967 -0.1260 0.0704 33243TIP3 H156303 3.461 6.584 0.827 -1.8282 -0.1356 -1.5655 33243TIP3 H256304 3.395 6.672 0.931 0.1454 0.0946 -0.4769 33244TIP3 OH256305 8.107 5.908 0.385 0.2727 0.0058 -0.4576 33244TIP3 H156306 8.013 5.923 0.370 0.7082 1.7704 -1.7034 33244TIP3 H256307 8.120 5.936 0.476 -0.7971 -2.5668 0.5896 33245TIP3 OH256308 5.315 10.621 5.035 0.9686 0.1240 -0.1235 33245TIP3 H156309 5.402 10.583 5.035 0.1103 -2.0812 -2.0221 33245TIP3 H256310 5.304 10.658 4.948 0.2624 1.1306 0.3597 33246TIP3 OH256311 5.424 9.927 2.595 -0.1964 -0.0097 -0.2098 33246TIP3 H156312 5.415 9.866 2.668 3.1822 -0.9188 -0.4161 33246TIP3 H256313 5.455 10.008 2.635 -2.6480 1.0349 -0.2080 33247TIP3 OH256314 9.710 9.532 1.572 0.2045 0.5505 -0.4368 33247TIP3 H156315 9.627 9.535 1.523 -0.1686 2.2384 0.2277 33247TIP3 H256316 9.778 9.540 1.505 -0.2030 0.3943 -0.8771 33248TIP3 OH256317 3.182 9.969 2.476 -0.0762 0.0142 0.8348 33248TIP3 H156318 3.127 9.972 2.398 0.6877 2.4663 0.2977 33248TIP3 H256319 3.128 9.926 2.542 -1.8881 0.5504 -0.2242 33249TIP3 OH256320 9.089 7.250 0.188 -0.7973 0.1435 -0.2268 33249TIP3 H156321 9.141 7.172 0.204 -1.5203 -0.3350 -0.1771 33249TIP3 H256322 8.998 7.221 0.195 -1.0828 1.2283 0.9253 33250TIP3 OH256323 10.992 10.357 3.891 0.0197 0.0771 0.0429 33250TIP3 H156324 11.027 10.282 3.842 -1.3980 -1.2128 0.9156 33250TIP3 H256325 10.912 10.381 3.844 -0.3315 0.0595 0.6270 33251TIP3 OH256326 7.580 9.254 1.454 0.2341 0.2442 -0.2168 33251TIP3 H156327 7.559 9.316 1.524 -0.9047 -0.5458 0.1815 33251TIP3 H256328 7.623 9.307 1.387 0.2241 1.2557 0.5531 33252TIP3 OH256329 7.248 4.257 0.026 -0.2844 0.7118 -0.0410 33252TIP3 H156330 7.183 4.251 0.095 -0.8339 2.3265 -0.3652 33252TIP3 H256331 7.296 4.338 0.045 1.1094 -0.0288 -0.2629 33253TIP3 OH256332 8.290 11.545 0.717 -0.2121 -0.3226 -1.1391 33253TIP3 H156333 8.313 11.468 0.769 -1.9583 -0.8489 -1.0784 33253TIP3 H256334 8.356 11.611 0.741 -0.4140 -0.8467 1.0747 33254TIP3 OH256335 5.854 9.466 13.286 0.2297 -0.1408 -0.5465 33254TIP3 H156336 5.922 9.408 13.252 -1.6081 -3.1732 0.5522 33254TIP3 H256337 5.826 9.424 13.367 -2.7478 1.1028 -0.8229 33255TIP3 OH256338 2.098 8.794 0.190 0.5029 0.4221 0.0361 33255TIP3 H156339 2.192 8.809 0.200 0.4884 -0.6571 2.6887 33255TIP3 H256340 2.057 8.860 0.246 -0.3989 1.2138 -1.4862 33256TIP3 OH256341 4.365 6.458 10.519 0.5641 0.5241 -0.6576 33256TIP3 H156342 4.439 6.400 10.537 2.0049 2.2309 -0.7785 33256TIP3 H256343 4.332 6.429 10.434 -0.4648 -1.7660 0.4493 33257TIP3 OH256344 9.571 4.119 2.157 0.4136 -0.0080 -0.2328 33257TIP3 H156345 9.504 4.169 2.203 0.4528 -0.6647 0.5737 33257TIP3 H256346 9.612 4.182 2.098 -0.5295 0.5386 -0.3307 33258TIP3 OH256347 8.959 7.331 1.561 -0.5617 0.0542 -0.1346 33258TIP3 H156348 8.969 7.426 1.573 -3.7912 0.4930 -0.0304 33258TIP3 H256349 9.009 7.311 1.482 1.3148 1.5438 0.5986 33259TIP3 OH256350 6.304 9.820 2.701 -0.5517 -0.2771 -0.3029 33259TIP3 H156351 6.273 9.911 2.696 -2.5855 -0.8663 0.6033 33259TIP3 H256352 6.388 9.826 2.745 0.6267 1.3858 -2.5526 33260TIP3 OH256353 11.551 4.201 12.360 -0.1192 -0.2462 0.4252 33260TIP3 H156354 11.540 4.292 12.332 0.0637 -0.5786 -0.7836 33260TIP3 H256355 11.470 4.158 12.333 0.2758 -0.6882 -0.0938 33261TIP3 OH256356 11.421 8.303 10.733 -0.0284 -0.0988 0.1889 33261TIP3 H156357 11.362 8.227 10.730 0.7291 -0.8882 2.4892 33261TIP3 H256358 11.374 8.367 10.787 0.1326 0.3198 -0.1625 33262TIP3 OH256359 11.216 7.185 12.703 0.0512 -0.2670 -0.0106 33262TIP3 H156360 11.183 7.095 12.703 1.3114 -0.7646 0.9933 33262TIP3 H256361 11.140 7.238 12.728 -0.6272 -1.0831 -0.2923 33263TIP3 OH256362 10.974 4.938 10.121 0.0087 0.4286 -0.0264 33263TIP3 H156363 11.014 4.957 10.035 1.7898 -0.2799 0.5975 33263TIP3 H256364 10.886 4.907 10.100 -0.1003 1.6016 -1.5064 33264TIP3 OH256365 4.811 9.590 2.217 -0.1986 -0.2108 -0.1552 33264TIP3 H156366 4.760 9.550 2.287 -0.1565 0.6414 0.3650 33264TIP3 H256367 4.871 9.520 2.189 1.4152 0.1069 2.2431 33265TIP3 OH256368 1.122 6.914 12.208 0.3555 0.3431 0.3013 33265TIP3 H156369 1.132 6.819 12.200 0.4705 0.5291 -2.3860 33265TIP3 H256370 1.046 6.935 12.154 -2.4274 1.4180 4.1457 33266TIP3 OH256371 10.755 0.621 1.682 0.1384 -0.2951 0.3262 33266TIP3 H156372 10.699 0.605 1.758 -3.2234 1.2947 -1.6058 33266TIP3 H256373 10.731 0.553 1.620 2.1421 -0.9865 0.2336 33267TIP3 OH256374 2.526 6.501 0.764 -0.1255 0.4578 -0.5752 33267TIP3 H156375 2.465 6.566 0.729 -0.6380 -0.2926 -1.1091 33267TIP3 H256376 2.573 6.547 0.833 -1.1182 1.1315 -0.3225 33268TIP3 OH256377 6.501 9.904 0.529 -0.2426 0.6573 -0.1301 33268TIP3 H156378 6.455 9.961 0.467 -0.0677 0.0628 -0.8172 33268TIP3 H256379 6.443 9.900 0.605 -0.8544 0.7350 -0.5797 33269TIP3 OH256380 8.808 3.134 13.421 -0.0375 0.3340 -0.3767 33269TIP3 H156381 8.902 3.138 13.401 -0.0073 -1.0401 -0.5991 33269TIP3 H256382 8.801 3.173 13.508 1.0742 -1.4651 0.5903 33270TIP3 OH256383 2.234 0.763 10.512 0.2797 0.1723 0.1516 33270TIP3 H156384 2.307 0.728 10.563 0.7671 0.1503 -0.5398 33270TIP3 H256385 2.219 0.850 10.547 0.4965 0.0919 0.4440 33271TIP3 OH256386 9.717 8.738 0.032 0.3276 -0.5328 -0.1142 33271TIP3 H156387 9.650 8.796 0.069 -1.2249 -0.9065 -2.1416 33271TIP3 H256388 9.719 8.662 0.091 -1.9317 -1.0382 -0.6018 33272TIP3 OH256389 5.639 1.315 0.679 0.0815 -0.3237 0.0937 33272TIP3 H156390 5.718 1.261 0.678 -0.1682 -0.6918 -0.0867 33272TIP3 H256391 5.585 1.277 0.749 -0.0677 -0.2769 0.0060 33273TIP3 OH256392 2.405 3.900 4.612 -0.4869 -0.0380 0.2080 33273TIP3 H156393 2.313 3.895 4.634 -0.6857 1.7324 -0.0886 33273TIP3 H256394 2.409 3.875 4.519 -0.3899 -1.9318 0.6870 33274TIP3 OH256395 8.601 6.969 3.563 0.2453 0.1290 -0.1111 33274TIP3 H156396 8.577 6.932 3.648 -0.6188 0.4261 -0.2158 33274TIP3 H256397 8.662 7.039 3.584 1.5469 -1.0309 0.1228 33275TIP3 OH256398 6.266 5.845 1.074 -0.2645 0.6269 0.9373 33275TIP3 H156399 6.321 5.791 1.018 0.2524 1.7106 0.3600 33275TIP3 H256400 6.177 5.823 1.050 -0.0621 0.0918 0.6670 33276TIP3 OH256401 9.437 4.736 2.662 0.1350 0.3919 -0.3449 33276TIP3 H156402 9.381 4.660 2.676 -0.8301 1.1557 0.1266 33276TIP3 H256403 9.401 4.803 2.721 1.3508 1.0162 -0.2810 33277TIP3 OH256404 10.256 9.952 8.938 -0.5407 -0.1786 -0.2617 33277TIP3 H156405 10.274 9.972 8.846 0.0906 0.3667 -0.0305 33277TIP3 H256406 10.336 9.978 8.984 -0.9234 -0.2576 0.4643 33278TIP3 OH256407 4.384 9.354 9.164 0.3809 -0.3038 0.3142 33278TIP3 H156408 4.441 9.293 9.117 1.7609 -0.3001 1.8709 33278TIP3 H256409 4.392 9.437 9.116 0.4642 -0.6977 -0.3645 33279TIP3 OH256410 2.228 11.525 12.346 0.5373 0.0201 0.3707 33279TIP3 H156411 2.146 11.492 12.311 -0.1014 0.4579 1.4101 33279TIP3 H256412 2.233 11.615 12.317 0.2747 0.2188 0.9265 33280TIP3 OH256413 0.161 9.299 3.887 0.3615 -0.6458 -0.4535 33280TIP3 H156414 0.247 9.330 3.916 -0.1876 0.9567 -0.4311 33280TIP3 H256415 0.165 9.204 3.895 1.4341 -0.4764 1.4804 33281TIP3 OH256416 7.146 7.522 4.373 -0.2135 -0.5493 0.2405 33281TIP3 H156417 7.228 7.572 4.376 -0.0379 -0.8105 -0.1978 33281TIP3 H256418 7.166 7.441 4.420 -0.0388 -0.8700 -0.3739 33282TIP3 OH256419 11.244 10.864 13.450 -0.6833 -0.4271 -0.0415 33282TIP3 H156420 11.321 10.868 13.506 0.1585 -0.7375 -1.1300 33282TIP3 H256421 11.203 10.780 13.472 -0.2252 -0.6607 -0.0547 33283TIP3 OH256422 6.798 10.211 2.213 0.5839 -0.1077 -0.1030 33283TIP3 H156423 6.889 10.181 2.211 0.4172 -0.6058 -0.3654 33283TIP3 H256424 6.746 10.131 2.211 0.1305 0.1942 -0.9510 33284TIP3 OH256425 0.936 9.166 12.761 0.0406 0.3229 -0.5202 33284TIP3 H156426 0.905 9.140 12.847 0.0458 -0.4472 -0.7428 33284TIP3 H256427 1.020 9.121 12.751 1.0804 2.0727 -0.0800 33285TIP3 OH256428 6.750 6.837 13.075 -0.0820 0.4538 0.0497 33285TIP3 H156429 6.747 6.840 13.171 1.7370 0.5001 0.1428 33285TIP3 H256430 6.810 6.765 13.055 -1.5995 -0.5525 -1.1162 33286TIP3 OH256431 1.426 8.776 4.668 0.3304 0.2786 0.6714 33286TIP3 H156432 1.336 8.746 4.669 0.5129 -0.3025 0.2099 33286TIP3 H256433 1.474 8.707 4.622 0.7200 1.3954 -0.6459 33287TIP3 OH256434 4.045 5.164 3.386 -0.2308 0.6206 0.2980 33287TIP3 H156435 3.984 5.090 3.377 0.4379 0.1672 -0.5720 33287TIP3 H256436 4.126 5.125 3.419 -0.3957 1.2352 1.5218 33288TIP3 OH256437 11.264 5.285 4.088 -0.0297 -0.1395 -0.1683 33288TIP3 H156438 11.301 5.252 4.170 0.2585 -1.0142 -0.6447 33288TIP3 H256439 11.172 5.301 4.108 0.6466 2.7182 1.2338 33289TIP3 OH256440 2.890 1.203 3.930 -0.6184 -0.7405 -0.0605 33289TIP3 H156441 2.883 1.232 3.839 1.4760 -2.7356 -0.9559 33289TIP3 H256442 2.800 1.181 3.956 -1.2792 0.0880 -1.5401 33290TIP3 OH256443 5.230 10.859 5.115 -0.0087 0.0817 -0.1035 33290TIP3 H156444 5.224 10.764 5.106 1.4561 0.1051 -2.0148 33290TIP3 H256445 5.140 10.890 5.103 -0.0206 -0.8582 -3.5962 33291TIP3 OH256446 8.694 8.172 1.402 -0.4681 -0.3199 -0.1853 33291TIP3 H156447 8.781 8.190 1.368 -0.5346 -0.4294 -0.4099 33291TIP3 H256448 8.698 8.081 1.432 -0.6973 -0.5332 -0.7924 33292TIP3 OH256449 5.645 10.081 1.154 0.0885 -0.0216 -0.2604 33292TIP3 H156450 5.663 10.001 1.202 0.2913 -0.1088 -0.4793 33292TIP3 H256451 5.550 10.084 1.147 0.1346 -1.6720 -2.6418 33293TIP3 OH256452 9.813 10.941 2.803 -0.0566 -0.5952 0.2369 33293TIP3 H156453 9.737 10.910 2.854 -0.1399 -1.2410 -0.2651 33293TIP3 H256454 9.778 10.955 2.715 -0.3400 2.2263 0.6959 33294TIP3 OH256455 10.715 10.029 4.193 -0.0976 -0.5256 -0.0171 33294TIP3 H156456 10.705 9.963 4.125 0.9211 -0.9123 0.1928 33294TIP3 H256457 10.643 10.012 4.254 0.0766 -1.3469 -0.0392 33295TIP3 OH256458 8.596 10.720 13.080 -0.3430 0.4615 0.4328 33295TIP3 H156459 8.592 10.625 13.090 -2.5055 0.5826 1.3107 33295TIP3 H256460 8.517 10.742 13.031 0.7111 1.7297 -0.7824 33296TIP3 OH256461 0.249 8.648 0.893 -0.7769 -0.2722 0.2971 33296TIP3 H156462 0.189 8.589 0.937 -0.5969 -0.1248 0.7497 33296TIP3 H256463 0.233 8.734 0.932 -0.5435 -0.1555 0.1494 33297TIP3 OH256464 6.166 2.194 1.910 -0.1825 0.4381 -0.3310 33297TIP3 H156465 6.165 2.274 1.962 1.6977 0.9589 -1.0236 33297TIP3 H256466 6.086 2.198 1.858 -1.3666 0.6069 1.4430 33298TIP3 OH256467 9.274 10.838 12.552 0.5092 0.5077 0.4708 33298TIP3 H156468 9.180 10.826 12.536 -0.1257 1.2280 3.0739 33298TIP3 H256469 9.291 10.930 12.529 0.6108 0.3345 -0.1446 33299TIP3 OH256470 0.471 3.871 13.578 -0.2218 0.1032 0.0956 33299TIP3 H156471 0.380 3.840 13.576 -0.2429 0.1277 -2.0317 33299TIP3 H256472 0.463 3.966 13.586 -0.4428 0.1836 -0.9171 33300TIP3 OH256473 7.429 7.654 3.591 0.0067 -0.5293 0.6552 33300TIP3 H156474 7.341 7.673 3.626 0.6358 -0.2614 2.1664 33300TIP3 H256475 7.415 7.582 3.529 -1.2549 -0.6494 1.0481 33301TIP3 OH256476 1.776 3.796 11.423 -0.0260 -0.5498 0.1157 33301TIP3 H156477 1.871 3.796 11.416 0.0839 0.0041 1.3247 33301TIP3 H256478 1.745 3.813 11.334 1.0353 0.8173 -0.0224 33302TIP3 OH256479 9.543 1.131 10.942 0.5161 -0.0713 -0.0006 33302TIP3 H156480 9.604 1.095 11.007 1.2347 -0.0057 -0.6217 33302TIP3 H256481 9.569 1.090 10.859 -0.3601 -0.1230 -0.2607 33303TIP3 OH256482 0.672 6.417 4.642 -0.6426 -0.0705 0.4339 33303TIP3 H156483 0.725 6.429 4.721 -1.1191 -0.4357 0.8202 33303TIP3 H256484 0.736 6.398 4.573 -0.2335 0.0544 0.7715 33304TIP3 OH256485 2.516 0.077 2.627 0.1259 -0.2428 -0.2146 33304TIP3 H156486 2.488 0.071 2.536 0.2557 0.1175 -0.2806 33304TIP3 H256487 2.588 0.015 2.635 1.5016 1.2228 -0.8903 33305TIP3 OH256488 7.459 3.077 13.446 0.2164 0.0838 0.0711 33305TIP3 H156489 7.437 2.994 13.488 1.5711 0.0250 0.7196 33305TIP3 H256490 7.374 3.117 13.425 -0.4892 -0.4632 1.7394 33306TIP3 OH256491 8.446 6.994 12.531 -0.4337 -0.6113 -0.0447 33306TIP3 H156492 8.387 6.924 12.558 -1.7844 0.4523 -0.1588 33306TIP3 H256493 8.417 7.017 12.442 0.1077 -0.0300 -0.0783 33307TIP3 OH256494 0.307 9.253 9.060 -0.0503 -0.0893 0.6739 33307TIP3 H156495 0.380 9.220 9.007 0.0326 -0.4778 1.0210 33307TIP3 H256496 0.229 9.230 9.011 0.0096 -0.7889 0.8974 33308TIP3 OH256497 7.042 8.957 4.037 0.3544 0.4022 0.0782 33308TIP3 H156498 7.121 8.920 3.997 -0.3232 0.1876 -1.1142 33308TIP3 H256499 6.973 8.938 3.974 -0.4288 1.7035 0.5144 33309TIP3 OH256500 7.298 1.644 2.583 -0.4581 -0.1938 -0.7011 33309TIP3 H156501 7.300 1.739 2.581 -1.0615 -0.1808 -0.8825 33309TIP3 H256502 7.299 1.618 2.491 -0.8759 -0.3442 -0.6662 33310TIP3 OH256503 10.116 9.070 4.337 0.7851 0.8666 0.2816 33310TIP3 H156504 10.062 9.140 4.375 1.4493 1.3725 0.3026 33310TIP3 H256505 10.175 9.045 4.408 -0.2823 -0.6199 0.7008 33311TIP3 OH256506 9.766 9.097 8.671 -0.2731 0.2315 0.5052 33311TIP3 H156507 9.701 9.158 8.637 -1.5088 -0.5925 1.3007 33311TIP3 H256508 9.796 9.049 8.593 -0.8729 0.3866 0.1728 33312TIP3 OH256509 6.185 5.349 10.602 0.2437 -0.5366 -0.0846 33312TIP3 H156510 6.151 5.371 10.689 -0.5264 1.1399 -0.7450 33312TIP3 H256511 6.119 5.385 10.542 1.7346 0.1588 -1.3711 33313TIP3 OH256512 2.195 10.340 11.906 0.0620 0.1104 -0.0131 33313TIP3 H156513 2.211 10.248 11.884 -0.6861 0.0143 -0.1724 33313TIP3 H256514 2.111 10.340 11.951 -0.3466 0.8271 -0.7562 33314TIP3 OH256515 3.365 5.194 0.687 0.2732 0.3100 0.5313 33314TIP3 H156516 3.313 5.271 0.665 -0.9000 -0.8093 -0.7800 33314TIP3 H256517 3.406 5.169 0.605 -1.8271 -2.2207 0.1296 33315TIP3 OH256518 5.690 3.959 12.582 -0.3565 -0.4247 -0.0035 33315TIP3 H156519 5.756 3.964 12.512 -0.8784 2.0998 -0.3946 33315TIP3 H256520 5.622 3.902 12.546 -0.7480 1.0311 -1.7454 33316TIP3 OH256521 10.119 8.239 2.757 -0.1336 0.2900 0.2704 33316TIP3 H156522 10.146 8.184 2.683 0.2090 -1.1100 1.3987 33316TIP3 H256523 10.199 8.287 2.781 0.1506 -0.3536 0.6430 33317TIP3 OH256524 9.391 10.479 3.358 0.2249 -0.2030 0.4908 33317TIP3 H156525 9.400 10.574 3.350 -2.1133 0.3327 2.8386 33317TIP3 H256526 9.327 10.455 3.291 0.1599 0.0261 0.4702 33318TIP3 OH256527 6.045 2.499 11.099 0.2221 -0.0564 0.1813 33318TIP3 H156528 5.991 2.447 11.158 0.1770 0.4634 0.6008 33318TIP3 H256529 6.135 2.485 11.130 0.1590 0.5666 0.6484 33319TIP3 OH256530 0.832 11.096 4.496 0.4030 0.5719 0.0596 33319TIP3 H156531 0.771 11.038 4.543 -0.5239 1.6120 0.1774 33319TIP3 H256532 0.886 11.134 4.565 -0.3672 1.4137 0.2221 33320TIP3 OH256533 10.575 5.251 10.352 -0.1341 -0.4840 0.1497 33320TIP3 H156534 10.619 5.186 10.297 -0.8128 0.0582 -1.0539 33320TIP3 H256535 10.537 5.199 10.424 3.0903 -0.9106 1.7571 33321TIP3 OH256536 6.743 1.437 11.450 -0.1422 0.0414 0.5049 33321TIP3 H156537 6.647 1.432 11.445 -0.1723 -0.9569 1.5329 33321TIP3 H256538 6.761 1.529 11.466 -1.0059 0.1028 1.2384 33322TIP3 OH256539 1.372 1.392 9.676 0.2576 0.6579 0.0728 33322TIP3 H156540 1.346 1.447 9.749 -0.0749 1.0184 -0.3095 33322TIP3 H256541 1.361 1.302 9.708 0.4543 0.8089 0.5747 33323TIP3 OH256542 4.960 6.559 1.329 0.2885 -0.3859 -0.1958 33323TIP3 H156543 4.896 6.549 1.399 -0.0035 -3.5327 -0.7573 33323TIP3 H256544 5.044 6.569 1.374 -0.1261 -0.3308 0.5775 33324TIP3 OH256545 1.437 1.181 2.799 0.0840 0.0646 -0.5059 33324TIP3 H156546 1.369 1.114 2.800 1.4039 -1.3418 0.0425 33324TIP3 H256547 1.512 1.139 2.843 0.8653 2.0160 0.1354 33325TIP3 OH256548 7.407 6.454 0.626 0.1009 -0.0681 0.3421 33325TIP3 H156549 7.336 6.424 0.569 -1.9436 -0.7360 3.0708 33325TIP3 H256550 7.467 6.380 0.632 -0.0858 -0.2718 -0.2269 33326TIP3 OH256551 6.438 2.079 1.742 0.4839 0.6750 0.3892 33326TIP3 H156552 6.369 2.132 1.781 -1.1855 0.2322 -1.8050 33326TIP3 H256553 6.486 2.140 1.685 0.9313 0.6137 0.6871 33327TIP3 OH256554 6.931 6.967 0.903 -0.3748 -0.0833 -0.4807 33327TIP3 H156555 6.990 6.976 0.978 -0.3409 -1.5562 -0.3091 33327TIP3 H256556 6.983 6.921 0.837 -0.7728 0.1993 -1.0027 33328TIP3 OH256557 7.315 8.924 10.788 -0.1435 -0.6160 0.0390 33328TIP3 H156558 7.349 8.984 10.722 1.1781 -0.9434 0.3949 33328TIP3 H256559 7.287 8.980 10.860 0.3881 -0.3805 0.0651 33329TIP3 OH256560 2.411 1.155 12.357 0.4621 0.1810 -0.1452 33329TIP3 H156561 2.476 1.085 12.347 1.9231 1.2541 1.2820 33329TIP3 H256562 2.378 1.145 12.446 -1.2563 -0.2192 -0.7818 33330TIP3 OH256563 9.169 9.025 2.561 0.4223 -0.0525 0.6434 33330TIP3 H156564 9.138 8.977 2.638 0.4261 -0.5125 0.3621 33330TIP3 H256565 9.230 9.089 2.596 3.0465 -2.4257 0.7500 33331TIP3 OH256566 8.232 5.326 2.208 -0.0822 1.0423 -0.1980 33331TIP3 H156567 8.249 5.340 2.301 1.4494 1.1724 -0.4799 33331TIP3 H256568 8.222 5.232 2.199 -1.1182 1.0977 0.2222 33332TIP3 OH256569 5.322 5.998 10.900 -0.5565 0.2311 -0.4662 33332TIP3 H156570 5.376 5.955 10.833 -0.4121 1.6497 -1.3084 33332TIP3 H256571 5.318 5.935 10.972 1.6872 -0.1881 -0.6412 33333TIP3 OH256572 9.450 8.160 2.289 0.2945 -0.2618 -0.2715 33333TIP3 H156573 9.396 8.221 2.339 0.2419 1.0696 -1.8710 33333TIP3 H256574 9.537 8.200 2.288 0.8145 -1.3334 0.5004 33334TIP3 OH256575 4.796 4.226 0.778 -0.3116 0.1482 -0.4272 33334TIP3 H156576 4.720 4.276 0.806 -0.0484 0.2354 0.1424 33334TIP3 H256577 4.786 4.141 0.819 -0.9716 -0.4257 -1.7284 33335TIP3 OH256578 6.031 1.302 3.762 -0.0275 0.5167 -0.1872 33335TIP3 H156579 6.051 1.259 3.679 0.6113 -0.2981 0.3732 33335TIP3 H256580 5.965 1.368 3.739 1.0411 1.1681 -1.5553 33336TIP3 OH256581 9.488 4.119 8.498 0.2991 0.2274 0.2725 33336TIP3 H156582 9.571 4.134 8.453 0.8349 -0.3957 1.0265 33336TIP3 H256583 9.442 4.203 8.494 1.5080 0.9398 0.9438 33337TIP3 OH256584 8.399 8.153 10.277 -0.7388 0.5536 0.2385 33337TIP3 H156585 8.420 8.188 10.190 0.7707 0.5445 0.5678 33337TIP3 H256586 8.349 8.074 10.259 2.0466 -1.1376 -0.8122 33338TIP3 OH256587 0.203 6.315 11.997 0.2544 0.5940 -0.0856 33338TIP3 H156588 0.116 6.283 11.972 0.0822 -0.6217 1.7633 33338TIP3 H256589 0.247 6.335 11.915 -0.9703 -1.0027 -1.1855 33339TIP3 OH256590 11.577 6.130 12.216 0.2936 0.0516 0.0315 33339TIP3 H156591 11.613 6.208 12.258 -0.6753 -0.2098 1.4590 33339TIP3 H256592 11.550 6.159 12.129 0.3243 1.2125 0.3908 33340TIP3 OH256593 3.146 4.831 1.038 -0.1768 -0.1163 0.0075 33340TIP3 H156594 3.080 4.834 0.970 -0.4041 0.0851 0.2356 33340TIP3 H256595 3.203 4.758 1.014 -0.7686 -0.6012 0.0722 33341TIP3 OH256596 5.389 0.107 2.621 -0.2385 0.3928 -0.2503 33341TIP3 H156597 5.371 0.174 2.556 -0.0705 0.7258 0.0456 33341TIP3 H256598 5.397 0.154 2.704 -0.3923 -0.0194 0.0047 33342TIP3 OH256599 3.198 7.889 13.168 -0.0193 -0.2824 -0.1740 33342TIP3 H156600 3.282 7.906 13.125 0.0804 1.3312 0.5767 33342TIP3 H256601 3.182 7.967 13.222 -0.4552 -1.9222 2.2308 33343TIP3 OH256602 10.048 6.897 2.977 0.6079 -0.3109 0.2251 33343TIP3 H156603 10.007 6.865 2.897 0.1352 -1.0258 0.7387 33343TIP3 H256604 10.079 6.985 2.955 -1.4382 0.3820 -0.1335 33344TIP3 OH256605 3.317 7.008 1.077 0.3481 -0.1303 0.2203 33344TIP3 H156606 3.225 7.012 1.104 0.3281 2.7706 0.0931 33344TIP3 H256607 3.353 7.092 1.105 1.7585 0.8339 -3.8311 33345TIP3 OH256608 6.316 4.898 3.362 -0.0025 0.3085 0.3885 33345TIP3 H156609 6.347 4.917 3.451 2.3011 -0.9685 -0.0580 33345TIP3 H256610 6.392 4.861 3.318 -1.9967 -2.2751 -1.1445 33346TIP3 OH256611 6.107 10.783 3.337 -0.1278 0.5531 -0.6445 33346TIP3 H156612 6.143 10.702 3.300 1.6555 1.8379 -1.8329 33346TIP3 H256613 6.018 10.788 3.301 -0.1926 -0.7407 -0.7132 33347TIP3 OH256614 7.490 6.984 1.958 -0.3939 0.1452 -0.1121 33347TIP3 H156615 7.542 6.918 1.912 1.1482 0.2927 1.3229 33347TIP3 H256616 7.436 6.934 2.020 -1.4275 0.0512 -1.0597 33348TIP3 OH256617 6.818 9.942 9.887 0.2578 0.1333 -0.3293 33348TIP3 H156618 6.734 9.983 9.863 0.1101 -0.5458 -1.0529 33348TIP3 H256619 6.845 9.987 9.966 -1.1091 -0.0499 0.2822 33349TIP3 OH256620 4.154 2.194 10.562 -0.2718 -0.1113 0.1654 33349TIP3 H156621 4.094 2.243 10.506 -1.8056 -1.7169 0.3342 33349TIP3 H256622 4.156 2.106 10.524 -2.1819 -1.5838 3.1375 33350TIP3 OH256623 3.761 5.545 0.675 -0.5270 0.1503 -0.0569 33350TIP3 H156624 3.780 5.619 0.732 -1.4804 0.0996 0.3510 33350TIP3 H256625 3.710 5.485 0.729 -1.5430 0.1546 -0.9709 33351TIP3 OH256626 6.902 4.172 2.646 -0.6212 -0.0517 0.5964 33351TIP3 H156627 6.952 4.167 2.727 0.4953 1.4118 0.0262 33351TIP3 H256628 6.881 4.264 2.635 -2.2678 -0.4462 0.0855 33352TIP3 OH256629 8.155 10.675 1.873 -0.2940 -0.0432 -0.1096 33352TIP3 H156630 8.076 10.729 1.868 0.8823 1.7970 0.0720 33352TIP3 H256631 8.158 10.629 1.789 1.0522 3.8197 -2.4305 33353TIP3 OH256632 3.182 8.216 0.018 0.3555 0.5251 -0.4241 33353TIP3 H156633 3.158 8.136 -0.030 0.0235 0.4301 -0.0994 33353TIP3 H256634 3.197 8.187 0.108 -0.3106 0.9152 -0.1777 33354TIP3 OH256635 8.497 4.839 0.258 -0.6756 0.1831 -0.3252 33354TIP3 H156636 8.429 4.904 0.271 0.1665 1.0321 -0.0127 33354TIP3 H256637 8.555 4.878 0.192 2.0860 1.6947 2.7159 33355TIP3 OH256638 9.712 9.214 3.317 0.1284 -0.0901 0.3290 33355TIP3 H156639 9.753 9.220 3.403 0.2241 -0.4204 0.3056 33355TIP3 H256640 9.627 9.174 3.333 -0.5199 1.2888 0.4829 33356TIP3 OH256641 5.525 3.305 9.701 -0.4496 0.3908 -0.0118 33356TIP3 H156642 5.514 3.210 9.692 0.3737 0.0460 2.0234 33356TIP3 H256643 5.467 3.342 9.635 -1.3172 -1.5271 -0.3994 33357TIP3 OH256644 3.891 0.496 10.321 0.4738 0.4976 0.5059 33357TIP3 H156645 3.846 0.566 10.273 -0.0389 -1.5680 -2.3138 33357TIP3 H256646 3.982 0.503 10.294 0.4852 0.2969 0.4912 33358TIP3 OH256647 10.933 3.693 2.633 0.2058 -0.3232 -0.8436 33358TIP3 H156648 10.838 3.698 2.638 0.2260 -0.8005 1.6725 33358TIP3 H256649 10.959 3.655 2.717 2.5346 -1.8437 -2.1429 33359TIP3 OH256650 9.516 7.766 4.086 0.5265 -0.1890 -1.2480 33359TIP3 H156651 9.542 7.674 4.092 -1.1605 -0.6104 0.7554 33359TIP3 H256652 9.473 7.773 4.001 -0.1881 -1.5423 -1.0392 33360TIP3 OH256653 6.531 4.372 1.483 -0.4150 -0.0516 -0.0904 33360TIP3 H156654 6.618 4.409 1.497 -0.2741 -0.4056 -0.0183 33360TIP3 H256655 6.482 4.398 1.561 -0.2114 -0.3209 0.1305 33361TIP3 OH256656 6.926 0.297 12.878 -0.3009 0.2086 -0.0900 33361TIP3 H156657 6.979 0.350 12.819 1.0018 -1.4548 -0.4900 33361TIP3 H256658 6.955 0.322 12.966 -0.6725 1.0996 -0.2119 33362TIP3 OH256659 1.588 3.908 10.009 0.0974 -0.2742 0.2527 33362TIP3 H156660 1.520 3.953 10.058 -1.0568 -0.0988 -1.4124 33362TIP3 H256661 1.670 3.947 10.039 -0.5694 -0.0525 1.8549 33363TIP3 OH256662 11.157 8.792 3.952 -0.4901 0.1181 -0.2862 33363TIP3 H156663 11.227 8.762 4.010 -0.4419 1.6450 0.4780 33363TIP3 H256664 11.129 8.713 3.906 0.3005 -0.9040 0.9261 33364TIP3 OH256665 1.490 6.450 0.134 0.9579 -0.1285 -0.5181 33364TIP3 H156666 1.495 6.529 0.081 2.5641 0.0916 -0.0709 33364TIP3 H256667 1.511 6.379 0.072 2.8686 0.1310 -0.2222 33365TIP3 OH256668 2.328 10.568 9.890 0.7642 -0.6995 -0.5297 33365TIP3 H156669 2.290 10.589 9.805 2.8400 2.2283 -0.8727 33365TIP3 H256670 2.259 10.519 9.935 -1.8015 0.7668 -2.5644 33366TIP3 OH256671 3.658 6.366 12.307 -0.7361 0.0936 0.2394 33366TIP3 H156672 3.673 6.405 12.220 -0.1366 -0.4747 0.0824 33366TIP3 H256673 3.706 6.423 12.367 2.1422 -1.6500 -0.2452 33367TIP3 OH256674 2.078 2.267 10.135 -0.0991 0.1159 -0.6316 33367TIP3 H156675 2.109 2.198 10.076 0.7619 -0.4669 0.4607 33367TIP3 H256676 2.012 2.224 10.188 -1.5300 0.8785 -1.7261 33368TIP3 OH256677 7.077 7.211 3.228 0.4083 -0.2633 -0.6808 33368TIP3 H156678 6.984 7.203 3.205 0.2806 0.6061 -0.5028 33368TIP3 H256679 7.116 7.258 3.154 0.8505 -1.2164 -1.0680 33369TIP3 OH256680 2.909 0.239 10.766 -0.3730 -0.3201 -0.3477 33369TIP3 H156681 2.890 0.313 10.824 -0.0408 -0.2641 -0.3087 33369TIP3 H256682 2.832 0.232 10.709 -0.9694 -0.7631 0.5018 33370TIP3 OH256683 5.103 2.864 4.292 0.1196 -1.2191 -0.0590 33370TIP3 H156684 5.089 2.769 4.285 1.3247 -1.4416 0.1479 33370TIP3 H256685 5.061 2.889 4.374 -0.4944 -1.5170 -0.2837 33371TIP3 OH256686 6.966 8.951 1.372 0.1911 -0.0890 0.1248 33371TIP3 H156687 6.945 9.032 1.327 -2.5056 -0.4525 0.5426 33371TIP3 H256688 6.952 8.970 1.465 1.4366 -0.5373 0.4348 33372TIP3 OH256689 0.459 9.254 3.421 0.4021 0.1066 0.2137 33372TIP3 H156690 0.537 9.198 3.416 0.8507 0.7050 0.3869 33372TIP3 H256691 0.396 9.212 3.363 1.2210 0.1925 -0.7720 33373TIP3 OH256692 3.302 9.875 9.463 -0.2803 -0.0386 0.6454 33373TIP3 H156693 3.392 9.900 9.484 -0.4083 -0.4553 1.7617 33373TIP3 H256694 3.255 9.958 9.460 -0.5396 0.0459 3.5599 33374TIP3 OH256695 10.836 6.648 12.724 -0.0174 -0.5231 -0.2156 33374TIP3 H156696 10.823 6.593 12.646 -1.4979 -0.7744 0.1854 33374TIP3 H256697 10.904 6.602 12.774 0.1416 -0.9567 -0.8175 33375TIP3 OH256698 1.643 10.077 12.911 -0.0959 0.6483 -0.1890 33375TIP3 H156699 1.649 10.129 12.991 1.8261 0.8482 -0.4226 33375TIP3 H256700 1.718 10.018 12.915 -0.4551 0.0707 -1.4541 33376TIP3 OH256701 1.069 9.715 2.281 -0.6985 0.1803 0.1040 33376TIP3 H156702 1.147 9.767 2.303 0.4629 -1.9943 1.5052 33376TIP3 H256703 1.012 9.724 2.358 -0.6652 -0.2908 0.1869 33377TIP3 OH256704 4.405 11.074 1.303 -0.4832 -0.0374 -0.1823 33377TIP3 H156705 4.409 11.008 1.372 -0.6758 -0.2829 -0.4030 33377TIP3 H256706 4.471 11.047 1.240 0.1826 0.5731 0.2376 33378TIP3 OH256707 6.456 0.830 3.664 0.7149 0.1305 0.0586 33378TIP3 H156708 6.513 0.839 3.587 -1.3242 -0.3697 -1.6031 33378TIP3 H256709 6.390 0.767 3.638 0.2833 -0.5296 2.4958 33379TIP3 OH256710 9.273 11.381 1.830 -0.3178 0.8705 1.0385 33379TIP3 H156711 9.270 11.473 1.858 0.1644 1.8970 -1.8990 33379TIP3 H256712 9.303 11.385 1.739 -1.8269 -2.1024 0.2911 33380TIP3 OH256713 0.205 2.836 12.456 -0.2477 0.1934 -0.0365 33380TIP3 H156714 0.208 2.853 12.550 0.1605 0.5505 -0.1088 33380TIP3 H256715 0.297 2.819 12.433 -0.4359 -0.5598 -0.2509 33381TIP3 OH256716 0.299 9.857 2.641 -0.4474 -0.4477 0.5427 33381TIP3 H156717 0.329 9.873 2.552 1.9053 1.3473 1.5106 33381TIP3 H256718 0.206 9.840 2.633 -0.5084 0.6627 -2.1643 33382TIP3 OH256719 11.358 9.917 13.197 -0.4454 -0.4013 0.5417 33382TIP3 H156720 11.412 9.839 13.205 1.0796 0.6637 1.1262 33382TIP3 H256721 11.378 9.952 13.110 -1.6799 -1.0275 -0.0167 33383TIP3 OH256722 0.781 4.372 0.525 0.5953 -0.3349 -0.9263 33383TIP3 H156723 0.818 4.339 0.607 0.5407 0.0899 -0.7308 33383TIP3 H256724 0.839 4.443 0.499 -1.0824 1.6347 0.3785 33384TIP3 OH256725 6.750 9.756 3.753 0.3170 0.2588 -0.1854 33384TIP3 H156726 6.843 9.766 3.729 0.4163 1.6505 0.6389 33384TIP3 H256727 6.751 9.697 3.828 0.3584 -0.9867 -1.1231 33385TIP3 OH256728 10.351 10.843 0.188 -0.0065 0.2339 0.0874 33385TIP3 H156729 10.398 10.764 0.214 -1.2013 -0.4777 0.1928 33385TIP3 H256730 10.411 10.889 0.129 1.3664 0.1037 1.3267 33386TIP3 OH256731 7.045 7.970 2.231 -0.4630 -0.1037 0.2480 33386TIP3 H156732 6.992 7.953 2.309 -0.2883 1.7704 0.8127 33386TIP3 H256733 7.122 7.914 2.242 -1.0544 -0.8325 0.7556 33387TIP3 OH256734 9.824 4.846 4.116 -0.2556 -0.4935 0.1083 33387TIP3 H156735 9.887 4.908 4.153 0.3616 -1.4408 0.6936 33387TIP3 H256736 9.744 4.860 4.169 -0.8159 1.1994 -1.0924 33388TIP3 OH256737 4.793 9.769 2.933 -0.2953 0.1992 0.5525 33388TIP3 H156738 4.783 9.864 2.929 -3.0733 -0.0265 -0.1427 33388TIP3 H256739 4.841 9.754 3.015 -0.2106 2.1612 0.9238 33389TIP3 OH256740 9.107 1.792 12.116 0.0519 -0.1885 0.1389 33389TIP3 H156741 9.200 1.777 12.103 0.2734 0.4867 0.8996 33389TIP3 H256742 9.081 1.732 12.186 -0.6308 -2.0934 -1.6279 33390TIP3 OH256743 10.479 8.071 12.575 -0.0216 0.1906 -0.0937 33390TIP3 H156744 10.441 8.096 12.491 2.2073 -1.0170 -1.5846 33390TIP3 H256745 10.567 8.040 12.552 1.3436 1.4509 2.9048 33391TIP3 OH256746 7.453 7.501 4.126 -0.0306 0.2419 0.3957 33391TIP3 H156747 7.463 7.488 4.220 -1.4431 0.7342 0.6397 33391TIP3 H256748 7.509 7.576 4.107 -1.4143 1.5520 1.2793 33392TIP3 OH256749 9.736 4.666 9.880 -0.7326 -0.0983 -0.4512 33392TIP3 H156750 9.683 4.731 9.927 -0.0977 -0.5404 0.9020 33392TIP3 H256751 9.672 4.615 9.830 -1.6604 -0.7836 1.3515 33393TIP3 OH256752 5.820 2.299 0.032 0.6965 0.7729 0.5428 33393TIP3 H156753 5.890 2.314 0.096 0.3529 -0.7680 1.3072 33393TIP3 H256754 5.847 2.221 -0.015 -0.5726 0.0683 0.9505 33394TIP3 OH256755 5.641 8.656 3.703 0.2283 -0.2950 0.2975 33394TIP3 H156756 5.597 8.661 3.618 1.1063 -0.1031 -0.1658 33394TIP3 H256757 5.570 8.650 3.767 -0.4820 0.5523 -0.3758 33395TIP3 OH256758 5.106 4.044 2.402 0.1319 0.1639 0.1443 33395TIP3 H156759 5.052 4.123 2.402 0.6609 0.6302 2.7123 33395TIP3 H256760 5.158 4.049 2.322 -0.5935 1.8920 -0.2432 33396TIP3 OH256761 9.347 2.829 1.751 -0.2105 0.8826 0.5478 33396TIP3 H156762 9.427 2.882 1.752 -0.5661 1.4550 -0.0826 33396TIP3 H256763 9.340 2.799 1.660 0.4327 -0.9750 1.0546 33397TIP3 OH256764 3.110 0.067 10.643 0.5570 0.0663 0.1671 33397TIP3 H156765 3.031 0.089 10.692 0.5319 0.3994 -0.0229 33397TIP3 H256766 3.093 0.097 10.554 -0.1406 -2.1717 -0.5214 33398TIP3 OH256767 9.128 10.576 2.703 -0.3371 0.1129 -0.3939 33398TIP3 H156768 9.217 10.542 2.700 -0.0804 0.8684 -1.5894 33398TIP3 H256769 9.126 10.647 2.639 -0.9247 2.2241 1.8000 33399TIP3 OH256770 10.314 2.017 0.107 -0.1115 0.1824 0.0393 33399TIP3 H156771 10.221 2.018 0.127 -0.4639 -0.7596 -1.4340 33399TIP3 H256772 10.325 2.079 0.036 0.3535 0.1440 0.0701 33400TIP3 OH256773 5.599 5.494 3.030 -0.1797 0.8788 -0.6558 33400TIP3 H156774 5.606 5.484 2.935 2.1218 0.3616 -0.4954 33400TIP3 H256775 5.611 5.405 3.064 -1.0014 1.0567 0.1413 33401TIP3 OH256776 10.159 4.074 1.943 -0.7243 -0.3960 -0.0830 33401TIP3 H156777 10.205 4.005 1.990 -0.6500 -0.1679 0.1793 33401TIP3 H256778 10.124 4.031 1.865 -3.1028 -1.3755 1.4421 33402TIP3 OH256779 8.174 10.481 1.067 0.7237 0.0755 -0.2494 33402TIP3 H156780 8.119 10.449 0.996 -0.3598 1.4950 -0.0998 33402TIP3 H256781 8.169 10.577 1.060 2.1561 0.2423 0.5646 33403TIP3 OH256782 7.924 2.219 9.770 0.4386 -0.7064 0.4665 33403TIP3 H156783 7.852 2.186 9.716 2.5702 -1.2455 -2.2527 33403TIP3 H256784 7.957 2.142 9.816 1.5721 -1.2955 -1.2169 33404TIP3 OH256785 0.656 7.843 0.705 0.3422 0.6389 0.3016 33404TIP3 H156786 0.703 7.926 0.707 1.2954 0.1109 1.3104 33404TIP3 H256787 0.725 7.777 0.715 -0.6322 -0.1251 2.7350 33405TIP3 OH256788 1.177 4.457 2.412 -0.1170 -0.1634 0.4761 33405TIP3 H156789 1.178 4.399 2.335 -0.6937 0.4977 -0.0490 33405TIP3 H256790 1.197 4.400 2.485 -0.5722 -1.0176 -0.0444 33406TIP3 OH256791 1.559 4.854 1.719 0.5976 -0.2773 0.3000 33406TIP3 H156792 1.525 4.792 1.655 2.2089 -2.5299 1.4937 33406TIP3 H256793 1.651 4.867 1.693 0.6484 0.5786 0.8657 33407TIP3 OH256794 7.949 9.550 1.807 -0.5208 0.2896 0.8593 33407TIP3 H156795 7.859 9.551 1.839 -0.5244 1.1424 0.8401 33407TIP3 H256796 8.002 9.543 1.886 -0.5737 0.9613 0.9598 33408TIP3 OH256797 2.182 0.547 11.761 0.9690 -0.2311 -0.1616 33408TIP3 H156798 2.125 0.623 11.758 1.6477 0.2840 -0.1314 33408TIP3 H256799 2.124 0.474 11.784 0.4674 0.4201 0.6513 33409TIP3 OH256800 0.646 4.748 11.084 -0.0990 0.7323 -0.2553 33409TIP3 H156801 0.723 4.711 11.040 2.3988 0.1699 4.0615 33409TIP3 H256802 0.660 4.843 11.080 -0.1181 0.7173 -0.9056 33410TIP3 OH256803 6.791 1.123 2.545 0.3932 -0.3474 -0.1374 33410TIP3 H156804 6.743 1.047 2.512 0.2989 0.2898 -1.5322 33410TIP3 H256805 6.839 1.156 2.469 -0.8835 1.9756 0.0035 33411TIP3 OH256806 9.096 2.250 3.520 0.0919 0.0495 -0.2457 33411TIP3 H156807 9.041 2.195 3.576 1.1740 -0.2988 0.4998 33411TIP3 H256808 9.176 2.263 3.570 -0.2706 2.6623 -0.2160 33412TIP3 OH256809 7.393 6.031 1.059 0.5641 0.5957 -0.6906 33412TIP3 H156810 7.456 6.038 1.131 0.9216 0.6659 -1.0053 33412TIP3 H256811 7.312 6.003 1.100 0.7057 0.8666 -0.2283 33413TIP3 OH256812 4.400 10.140 4.253 0.3977 -0.0236 -0.0956 33413TIP3 H156813 4.439 10.144 4.166 1.8033 -2.1701 0.3797 33413TIP3 H256814 4.329 10.076 4.246 -0.4562 0.8694 0.0335 33414TIP3 OH256815 7.539 1.035 3.050 0.1336 0.2909 -0.2160 33414TIP3 H156816 7.576 0.999 3.130 -1.3453 0.2721 0.5031 33414TIP3 H256817 7.449 1.000 3.048 -0.7885 2.5393 -0.3954 33415TIP3 OH256818 5.977 8.896 10.453 -0.0026 -0.4688 -0.2632 33415TIP3 H156819 5.969 8.826 10.517 -1.2301 -2.5493 -2.4907 33415TIP3 H256820 5.907 8.879 10.390 0.7744 1.7556 -1.8870 33416TIP3 OH256821 10.199 10.378 0.465 0.4415 0.0193 -0.2299 33416TIP3 H156822 10.110 10.352 0.487 0.1677 -1.0534 -2.3740 33416TIP3 H256823 10.205 10.368 0.370 2.8620 -0.0063 -0.1519 33417TIP3 OH256824 8.383 7.471 3.084 -0.0059 -0.5238 0.2302 33417TIP3 H156825 8.295 7.465 3.121 -0.4310 -1.0292 -0.8524 33417TIP3 H256826 8.382 7.413 3.008 0.9530 0.2526 -0.3997 33418TIP3 OH256827 10.144 7.127 9.441 0.2828 0.0041 0.3622 33418TIP3 H156828 10.098 7.142 9.524 -0.3964 0.9994 -0.1668 33418TIP3 H256829 10.180 7.039 9.449 0.5249 0.2080 1.8526 33419TIP3 OH256830 10.614 8.985 12.866 0.1554 0.2235 -0.0283 33419TIP3 H156831 10.666 8.955 12.942 -1.5550 0.3332 1.2471 33419TIP3 H256832 10.627 9.080 12.865 1.7520 0.0275 -1.1260 33420TIP3 OH256833 1.033 0.138 0.314 -0.6556 0.0016 -0.0525 33420TIP3 H156834 0.974 0.082 0.264 -0.9965 1.3140 -1.1992 33420TIP3 H256835 1.093 0.078 0.357 -2.2586 -1.3274 0.4295 33421TIP3 OH256836 0.338 3.936 3.908 0.5162 -0.0730 -0.2227 33421TIP3 H156837 0.387 4.012 3.876 0.5712 1.2408 2.6946 33421TIP3 H256838 0.393 3.899 3.976 -0.7447 -1.0957 0.2723 33422TIP3 OH256839 8.278 5.801 10.625 0.5153 -0.5572 -0.4234 33422TIP3 H156840 8.357 5.747 10.614 0.7410 -0.1546 -0.8028 33422TIP3 H256841 8.294 5.879 10.572 -0.0216 -0.3406 -0.2778 33423TIP3 OH256842 10.856 8.286 3.278 0.3825 -0.3144 -0.4061 33423TIP3 H156843 10.871 8.365 3.226 0.7264 -0.7350 -0.9507 33423TIP3 H256844 10.942 8.244 3.285 0.6362 0.4476 1.7043 33424TIP3 OH256845 0.403 10.559 13.213 0.2647 -0.5429 0.0340 33424TIP3 H156846 0.418 10.465 13.197 -0.7940 -0.7065 -0.0783 33424TIP3 H256847 0.354 10.588 13.136 -2.7046 -0.7608 1.6917 33425TIP3 OH256848 2.887 0.320 3.765 0.0766 0.5126 -0.7748 33425TIP3 H156849 2.952 0.261 3.802 -0.9987 0.3070 0.8738 33425TIP3 H256850 2.889 0.397 3.821 -1.6640 0.1512 -0.1487 33426TIP3 OH256851 6.016 5.910 4.620 -0.0791 -0.4625 -0.3742 33426TIP3 H156852 5.923 5.927 4.602 -0.1953 -0.9417 -0.2279 33426TIP3 H256853 6.022 5.908 4.715 0.3729 1.1447 -0.3383 33427TIP3 OH256854 8.356 5.512 3.355 -0.5734 0.0319 -0.1633 33427TIP3 H156855 8.348 5.505 3.259 1.3073 0.4135 -0.3909 33427TIP3 H256856 8.379 5.424 3.384 -1.2948 -0.1189 -0.0265 33428TIP3 OH256857 4.422 1.997 12.998 -0.1083 -0.4618 0.7237 33428TIP3 H156858 4.498 2.000 12.940 -0.6487 0.6003 0.0468 33428TIP3 H256859 4.414 1.904 13.023 1.3419 -0.5950 0.7395 33429TIP3 OH256860 5.007 0.065 4.691 0.4957 -0.1025 0.3942 33429TIP3 H156861 5.092 0.045 4.732 1.2353 0.3480 -0.8793 33429TIP3 H256862 4.983 0.150 4.729 1.0627 0.2042 0.0831 33430TIP3 OH256863 5.433 6.409 9.921 0.6661 0.1001 0.0597 33430TIP3 H156864 5.508 6.387 9.865 1.5808 -1.1782 1.6875 33430TIP3 H256865 5.360 6.361 9.883 0.6885 1.1841 -1.4270 33431TIP3 OH256866 9.270 6.401 3.746 0.2836 0.1152 -0.4870 33431TIP3 H156867 9.332 6.344 3.701 1.5407 0.0941 1.1944 33431TIP3 H256868 9.226 6.343 3.809 0.2357 0.6111 -0.0605 33432TIP3 OH256869 9.256 8.028 10.127 0.1012 0.2231 0.6114 33432TIP3 H156870 9.343 8.063 10.109 -0.1926 0.4433 -0.4184 33432TIP3 H256871 9.223 8.083 10.198 0.6630 0.3610 0.7739 33433TIP3 OH256872 8.568 0.747 3.224 -0.2426 -0.2595 0.5377 33433TIP3 H156873 8.524 0.818 3.270 2.0084 0.5881 1.5305 33433TIP3 H256874 8.655 0.782 3.204 0.7098 -2.5005 0.4652 33434TIP3 OH256875 2.501 8.610 2.326 -0.3613 0.9908 0.2558 33434TIP3 H156876 2.594 8.619 2.303 -0.3352 3.5023 1.0787 33434TIP3 H256877 2.487 8.674 2.397 -2.7157 0.6467 0.1861 33435TIP3 OH256878 9.469 2.870 4.496 0.0603 -0.3992 -0.2768 33435TIP3 H156879 9.479 2.875 4.591 -0.8484 -1.1254 -0.1305 33435TIP3 H256880 9.437 2.956 4.470 0.5786 -0.1072 0.0287 33436TIP3 OH256881 6.232 10.967 12.048 -0.0504 0.3681 -0.0356 33436TIP3 H156882 6.182 11.036 12.093 -1.1653 -0.0594 -0.5739 33436TIP3 H256883 6.323 10.990 12.063 -0.3953 0.7358 1.6718 33437TIP3 OH256884 10.004 1.153 10.225 -0.3976 -0.3978 -0.3120 33437TIP3 H156885 10.053 1.193 10.152 -0.4844 0.4152 0.0712 33437TIP3 H256886 10.036 1.198 10.303 -0.7135 -0.8764 0.0973 33438TIP3 OH256887 1.282 7.248 11.648 0.6881 -0.5402 -0.4314 33438TIP3 H156888 1.261 7.303 11.723 0.8244 -0.1527 -0.6749 33438TIP3 H256889 1.219 7.273 11.581 0.8617 -0.5565 -0.6012 33439TIP3 OH256890 0.478 8.947 0.302 -0.2429 -0.0270 -0.4593 33439TIP3 H156891 0.510 8.878 0.244 0.9647 1.5932 -1.8171 33439TIP3 H256892 0.387 8.960 0.277 -0.4735 -1.0774 -0.2070 33440TIP3 OH256893 1.548 6.525 0.904 0.5682 0.4541 -0.2757 33440TIP3 H156894 1.480 6.572 0.856 0.5767 -0.0401 -0.7912 33440TIP3 H256895 1.584 6.589 0.964 0.5796 1.1010 -0.9630 33441TIP3 OH256896 9.107 8.133 9.657 0.6235 0.1629 -0.2123 33441TIP3 H156897 9.201 8.121 9.645 1.1517 1.9597 1.4809 33441TIP3 H256898 9.086 8.080 9.734 0.3354 0.0223 -0.3898 33442TIP3 OH256899 8.965 9.685 13.185 0.0025 -0.3840 -0.2566 33442TIP3 H156900 8.884 9.681 13.135 -1.3159 -0.2213 1.7628 33442TIP3 H256901 9.021 9.618 13.145 -2.2386 -2.6170 0.0865 33443TIP3 OH256902 6.830 0.592 10.082 -0.0692 0.3436 -0.0909 33443TIP3 H156903 6.742 0.602 10.119 0.1760 1.9182 0.1315 33443TIP3 H256904 6.881 0.549 10.151 -0.2553 0.9521 0.4339 33444TIP3 OH256905 7.338 2.244 1.047 0.1741 0.0573 -0.1617 33444TIP3 H156906 7.248 2.217 1.067 -0.4291 1.6837 -0.5305 33444TIP3 H256907 7.382 2.244 1.132 -0.2069 -0.6324 0.0430 33445TIP3 OH256908 2.886 3.817 3.601 0.1406 0.2283 0.5072 33445TIP3 H156909 2.969 3.809 3.554 -0.0682 -1.3054 0.3532 33445TIP3 H256910 2.842 3.733 3.586 -1.7726 1.2777 -0.0548 33446TIP3 OH256911 7.728 7.423 9.432 0.0838 0.0308 0.7959 33446TIP3 H156912 7.704 7.466 9.350 0.4214 -0.8240 0.2284 33446TIP3 H256913 7.754 7.494 9.490 -1.1886 0.7442 0.5337 33447TIP3 OH256914 6.630 7.704 13.449 -0.0824 0.0191 -0.2518 33447TIP3 H156915 6.587 7.647 13.385 -1.6663 0.2888 0.5232 33447TIP3 H256916 6.640 7.788 13.404 1.1203 -0.4790 -0.9693 33448TIP3 OH256917 2.454 0.274 2.027 -0.3918 -0.2974 0.1217 33448TIP3 H156918 2.460 0.234 1.941 1.5795 -1.6122 0.8064 33448TIP3 H256919 2.402 0.213 2.079 -1.6936 0.5576 -0.1252 33449TIP3 OH256920 2.133 5.420 10.267 0.3249 0.0661 -0.3516 33449TIP3 H156921 2.083 5.342 10.243 0.3256 -0.4479 1.1691 33449TIP3 H256922 2.105 5.486 10.204 -1.3451 -0.5568 -0.3387 33450TIP3 OH256923 6.274 3.746 3.054 0.0624 -0.2717 -0.1512 33450TIP3 H156924 6.354 3.694 3.050 0.5248 0.4969 -2.1594 33450TIP3 H256925 6.303 3.837 3.043 -0.7441 0.5143 3.0221 33451TIP3 OH256926 8.006 7.059 0.641 0.3017 -0.6682 -0.0777 33451TIP3 H156927 8.012 7.121 0.569 1.7237 -0.0942 0.4916 33451TIP3 H256928 7.938 7.096 0.698 1.2341 0.4946 0.3333 33452TIP3 OH256929 5.406 2.387 0.431 0.4535 0.0914 0.3423 33452TIP3 H156930 5.466 2.347 0.494 1.4857 -1.9614 -1.8164 33452TIP3 H256931 5.341 2.320 0.412 0.3855 0.5114 -1.0481 33453TIP3 OH256932 8.584 5.507 11.702 -0.4556 -0.2069 -0.5573 33453TIP3 H156933 8.607 5.430 11.754 -2.0219 -0.5478 -0.3245 33453TIP3 H256934 8.668 5.544 11.676 0.3345 -1.4745 0.0897 33454TIP3 OH256935 5.600 9.780 12.298 -0.6319 -0.6393 -0.5760 33454TIP3 H156936 5.505 9.775 12.298 -0.6926 0.3848 -0.4520 33454TIP3 H256937 5.627 9.734 12.219 -1.2841 -0.0464 -1.1458 33455TIP3 OH256938 1.946 11.151 12.734 -0.3449 0.0450 0.2605 33455TIP3 H156939 2.033 11.180 12.708 -0.4972 0.0410 -0.2601 33455TIP3 H256940 1.930 11.194 12.818 -0.7018 1.7514 -0.6293 33456TIP3 OH256941 11.180 7.480 4.442 -0.2550 0.0375 0.1020 33456TIP3 H156942 11.152 7.442 4.525 0.9376 0.7007 0.8267 33456TIP3 H256943 11.107 7.535 4.415 -0.0432 1.0398 1.5071 33457TIP3 OH256944 6.422 3.310 1.908 -0.2291 0.4592 -0.4087 33457TIP3 H156945 6.451 3.219 1.897 -0.9188 0.1727 0.0695 33457TIP3 H256946 6.354 3.321 1.841 -0.4013 0.5057 -0.2279 33458TIP3 OH256947 8.348 6.323 10.913 0.1606 -0.0877 0.1061 33458TIP3 H156948 8.342 6.249 10.974 1.4789 0.0327 0.4163 33458TIP3 H256949 8.424 6.373 10.944 -0.9659 1.6556 0.1874 33459TIP3 OH256950 3.120 11.397 1.686 -0.0267 -0.3171 0.6827 33459TIP3 H156951 3.198 11.348 1.659 1.0997 2.8455 -2.4612 33459TIP3 H256952 3.152 11.458 1.752 -0.2107 -0.0559 0.5293 33460TIP3 OH256953 4.241 11.306 0.635 -0.1683 0.4782 -0.0747 33460TIP3 H156954 4.294 11.229 0.617 0.7697 0.7528 1.3292 33460TIP3 H256955 4.196 11.286 0.717 -0.4197 1.1655 -0.0298 33461TIP3 OH256956 5.418 5.808 11.085 0.2619 -0.5377 -0.0824 33461TIP3 H156957 5.386 5.730 11.131 -2.4786 -0.3098 -1.3814 33461TIP3 H256958 5.490 5.776 11.031 0.1760 -1.8555 0.5531 33462TIP3 OH256959 1.124 4.811 9.377 -0.7693 0.2573 -0.0378 33462TIP3 H156960 1.040 4.819 9.421 -0.0181 -2.4635 2.2034 33462TIP3 H256961 1.184 4.864 9.428 -0.6875 0.3897 -0.2683 33463TIP3 OH256962 9.199 9.610 12.249 0.1997 0.5250 -0.2384 33463TIP3 H156963 9.261 9.542 12.224 -1.1997 -1.6847 1.8467 33463TIP3 H256964 9.253 9.687 12.265 2.6045 -1.4561 2.1118 33464TIP3 OH256965 5.515 0.069 3.356 0.1758 -0.1283 0.7085 33464TIP3 H156966 5.519 0.162 3.334 1.5320 -0.6995 -1.8069 33464TIP3 H256967 5.586 0.056 3.419 1.6526 0.1717 -0.8017 33465TIP3 OH256968 8.999 6.905 3.298 0.1312 1.2423 -0.4382 33465TIP3 H156969 9.017 6.909 3.392 1.7842 0.5460 -0.6735 33465TIP3 H256970 8.906 6.926 3.290 -0.3844 -0.0068 1.4745 33466TIP3 OH256971 0.291 9.213 1.878 -0.4582 -0.5638 -0.3371 33466TIP3 H156972 0.255 9.188 1.964 1.7208 -1.1129 0.4706 33466TIP3 H256973 0.348 9.287 1.896 0.2323 -0.8554 -1.2568 33467TIP3 OH256974 1.896 8.857 -0.014 0.1439 0.2187 -0.0939 33467TIP3 H156975 1.951 8.804 0.043 -1.9136 -0.1495 1.7071 33467TIP3 H256976 1.928 8.947 -0.003 1.8467 -0.2612 -0.9520 33468TIP3 OH256977 10.736 7.017 5.111 -0.7291 0.2459 0.2366 33468TIP3 H156978 10.796 6.988 5.180 -0.2291 -0.3650 -0.4353 33468TIP3 H256979 10.667 6.950 5.110 -1.0824 0.6021 0.5739 33469TIP3 OH256980 11.201 3.664 4.453 -0.8225 -0.0446 0.3695 33469TIP3 H156981 11.227 3.754 4.437 -0.5351 -0.3034 -0.7397 33469TIP3 H256982 11.245 3.639 4.534 1.0657 0.0633 -0.5711 33470TIP3 OH256983 10.065 6.976 4.684 0.6141 -0.1319 -0.0966 33470TIP3 H156984 10.021 6.908 4.735 0.6870 -0.8916 -1.0022 33470TIP3 H256985 10.001 7.046 4.677 -0.0576 -0.7644 -0.4628 33471TIP3 OH256986 8.153 3.734 2.771 -0.0311 0.4178 -0.2143 33471TIP3 H156987 8.081 3.748 2.833 -0.5740 0.6074 -0.8773 33471TIP3 H256988 8.150 3.811 2.713 0.9799 0.6421 0.0118 33472TIP3 OH256989 9.904 9.829 12.838 0.0338 0.2762 0.1038 33472TIP3 H156990 9.900 9.924 12.848 -0.3020 0.2374 0.3587 33472TIP3 H256991 9.830 9.796 12.889 -0.7033 -0.0366 -1.1186 33473TIP3 OH256992 9.986 4.003 1.764 -0.1756 -0.1735 -0.4416 33473TIP3 H156993 9.920 4.040 1.823 -0.5609 0.7573 -1.4199 33473TIP3 H256994 9.957 3.914 1.747 -1.3968 0.3317 -1.1293 33474TIP3 OH256995 11.576 0.798 12.474 0.6235 -0.1436 0.1916 33474TIP3 H156996 11.495 0.802 12.424 1.4355 -1.9507 -1.4020 33474TIP3 H256997 11.549 0.806 12.566 -1.0515 1.9047 -0.3955 33475TIP3 OH256998 6.211 4.911 0.585 -0.6542 -0.0081 0.0256 33475TIP3 H156999 6.217 4.962 0.505 0.5889 -0.0663 0.0599 33475TIP3 H257000 6.122 4.926 0.617 -0.8061 0.8832 -0.7784 33476TIP3 OH257001 10.304 5.571 3.235 -0.4439 -0.4315 0.7723 33476TIP3 H157002 10.365 5.502 3.207 -0.9322 -0.7682 0.5098 33476TIP3 H257003 10.327 5.647 3.181 -0.2619 -0.5592 0.6686 33477TIP3 OH257004 2.921 2.829 3.828 0.6014 0.1418 -0.6111 33477TIP3 H157005 2.959 2.907 3.788 -1.5138 1.6854 0.1839 33477TIP3 H257006 2.875 2.862 3.905 -0.7082 -1.8426 -0.4768 33478TIP3 OH257007 4.655 6.627 3.018 0.3730 0.0351 -0.2761 33478TIP3 H157008 4.561 6.629 3.038 0.0138 -1.0804 -1.7040 33478TIP3 H257009 4.671 6.707 2.970 -0.2466 -0.5674 -1.5351 33479TIP3 OH257010 9.464 5.282 0.762 -0.5845 0.4853 0.4840 33479TIP3 H157011 9.543 5.332 0.742 0.2249 -1.1436 -0.6362 33479TIP3 H257012 9.495 5.209 0.816 -1.6688 0.9226 1.7453 33480TIP3 OH257013 9.293 9.511 3.788 -0.1477 0.1373 -0.1668 33480TIP3 H157014 9.329 9.425 3.763 -0.6122 0.0241 -0.4813 33480TIP3 H257015 9.258 9.546 3.706 -2.3481 -0.5431 0.4036 33481TIP3 OH257016 6.851 1.908 4.932 0.0516 -0.2030 -0.1537 33481TIP3 H157017 6.796 1.962 4.875 -0.5307 0.9773 1.4315 33481TIP3 H257018 6.803 1.826 4.941 -0.4797 0.0785 -0.3578 33482TIP3 OH257019 6.810 2.127 2.677 -0.5361 0.0815 -0.5592 33482TIP3 H157020 6.858 2.197 2.722 -1.9993 1.5803 -1.2005 33482TIP3 H257021 6.864 2.106 2.601 0.0060 0.3915 -0.2689 33483TIP3 OH257022 6.543 2.489 2.453 -0.4361 -0.0452 0.0736 33483TIP3 H157023 6.465 2.442 2.482 -1.0775 1.2792 0.5605 33483TIP3 H257024 6.528 2.505 2.360 -0.6230 0.0041 0.1127 33484TIP3 OH257025 2.996 0.172 11.560 -0.2117 -0.2748 -0.0897 33484TIP3 H157026 2.907 0.162 11.527 0.0493 3.3468 -2.3641 33484TIP3 H257027 3.052 0.139 11.490 0.2288 1.9674 -0.8856 33485TIP3 OH257028 10.366 8.147 9.318 -0.2922 0.3039 -0.2407 33485TIP3 H157029 10.287 8.098 9.340 -0.6817 0.1814 -1.7681 33485TIP3 H257030 10.346 8.187 9.233 0.8037 1.3711 -0.0218 33486TIP3 OH257031 1.655 4.502 3.890 0.3130 0.1400 -0.3783 33486TIP3 H157032 1.609 4.575 3.848 -0.5025 -0.3773 -0.4125 33486TIP3 H257033 1.680 4.537 3.976 0.8431 0.7828 -0.7789 33487TIP3 OH257034 4.699 5.516 0.454 -0.9517 0.2963 -1.0168 33487TIP3 H157035 4.765 5.463 0.500 0.6296 2.6845 -0.3060 33487TIP3 H257036 4.615 5.481 0.484 -0.0264 -1.7269 -0.5702 33488TIP3 OH257037 10.634 0.310 3.072 0.2382 0.0309 0.3834 33488TIP3 H157038 10.565 0.346 3.016 -0.1496 -0.7683 0.3263 33488TIP3 H257039 10.642 0.219 3.044 -1.0244 -0.8451 2.5855 33489TIP3 OH257040 3.325 7.606 1.022 -0.0966 -0.3384 -0.2091 33489TIP3 H157041 3.411 7.578 0.992 -0.8137 -0.4625 -2.3558 33489TIP3 H257042 3.264 7.551 0.973 -1.4584 2.1500 -1.5227 33490TIP3 OH257043 3.199 5.721 12.596 0.3637 -0.0781 -0.2306 33490TIP3 H157044 3.291 5.702 12.578 0.7014 0.7607 0.5590 33490TIP3 H257045 3.154 5.696 12.515 0.7304 -4.0435 0.6065 33491TIP3 OH257046 1.045 3.245 2.313 0.1218 -0.1038 0.2005 33491TIP3 H157047 1.068 3.324 2.362 -1.1713 -0.0842 0.8109 33491TIP3 H257048 0.995 3.192 2.375 -0.6790 -0.5408 -0.7883 33492TIP3 OH257049 5.114 5.003 0.675 0.2825 0.1914 0.0487 33492TIP3 H157050 5.170 5.079 0.692 -0.9987 1.3639 -0.8033 33492TIP3 H257051 5.030 5.040 0.649 0.1226 -1.4852 -2.0713 33493TIP3 OH257052 10.783 2.505 3.243 0.5807 -0.2107 -0.6112 33493TIP3 H157053 10.754 2.550 3.164 -0.6338 -1.1071 -0.6998 33493TIP3 H257054 10.702 2.481 3.288 1.2401 -0.7098 0.3320 33494TIP3 OH257055 6.745 7.336 3.911 0.2300 0.6433 0.0166 33494TIP3 H157056 6.660 7.292 3.904 -0.6702 2.1105 1.0202 33494TIP3 H257057 6.750 7.362 4.003 1.8024 0.5511 -0.0229 33495TIP3 OH257058 8.989 4.315 0.770 0.4790 0.1003 -0.3575 33495TIP3 H157059 8.915 4.261 0.801 -1.2549 0.7940 -2.9707 33495TIP3 H257060 8.990 4.390 0.829 -0.7914 -0.0342 -0.1298 33496TIP3 OH257061 2.788 8.443 1.575 0.2620 -0.3240 -0.6177 33496TIP3 H157062 2.703 8.431 1.533 -0.0852 0.1300 -0.0603 33496TIP3 H257063 2.767 8.473 1.664 1.0081 2.2685 -1.2176 33497TIP3 OH257064 11.605 1.572 8.839 0.1376 -0.4252 -0.2831 33497TIP3 H157065 11.547 1.583 8.915 0.1207 0.7234 -0.4407 33497TIP3 H257066 11.636 1.482 8.845 -0.9488 -0.7721 0.3131 33498TIP3 OH257067 10.118 9.589 2.888 0.0902 -0.0605 -0.1979 33498TIP3 H157068 10.159 9.535 2.956 -1.3926 0.0765 0.8456 33498TIP3 H257069 10.172 9.573 2.810 3.8157 2.1696 1.6094 33499TIP3 OH257070 2.233 3.631 12.550 -0.5913 -0.0128 -0.0326 33499TIP3 H157071 2.318 3.610 12.589 -0.3076 1.0094 -0.0601 33499TIP3 H257072 2.232 3.727 12.546 -2.0441 0.0325 0.6562 33500TIP3 OH257073 10.553 0.131 2.079 -0.4756 -0.0888 0.3407 33500TIP3 H157074 10.612 0.079 2.134 0.3851 0.7486 0.2341 33500TIP3 H257075 10.490 0.168 2.140 0.1216 0.3553 0.7017 33501TIP3 OH257076 1.771 8.701 11.564 -0.1218 -0.0051 0.2577 33501TIP3 H157077 1.676 8.695 11.551 -0.2234 -2.2614 1.3935 33501TIP3 H257078 1.783 8.779 11.618 -1.3838 0.0992 0.4270 33502TIP3 OH257079 6.520 7.504 3.394 0.2662 -0.1735 -0.0394 33502TIP3 H157080 6.584 7.435 3.414 -0.4963 -1.3582 -1.4435 33502TIP3 H257081 6.528 7.516 3.299 1.3099 2.6773 0.2971 33503TIP3 OH257082 8.592 0.821 9.223 -0.7256 0.3139 -0.3669 33503TIP3 H157083 8.638 0.845 9.303 -1.1181 -0.3267 0.0694 33503TIP3 H257084 8.499 0.827 9.246 -0.8449 0.2760 -0.8210 33504TIP3 OH257085 9.007 6.401 12.891 1.0858 1.4801 -0.7584 33504TIP3 H157086 9.085 6.452 12.912 -0.3027 4.0202 -1.3958 33504TIP3 H257087 8.936 6.465 12.889 -0.4475 -0.0942 -3.7288 33505TIP3 OH257088 6.868 11.302 3.297 -0.3026 0.2226 0.0273 33505TIP3 H157089 6.872 11.392 3.331 -0.3113 -0.0109 0.6636 33505TIP3 H257090 6.930 11.302 3.224 -2.2152 1.4525 -1.7143 33506TIP3 OH257091 7.950 2.460 3.210 -0.5498 0.4435 -0.2008 33506TIP3 H157092 7.912 2.455 3.123 -0.3826 2.6429 -0.4733 33506TIP3 H257093 7.897 2.525 3.256 -0.3503 -0.3397 1.1930 33507TIP3 OH257094 10.904 2.495 0.161 0.3482 0.3247 0.3694 33507TIP3 H157095 10.988 2.458 0.138 0.3278 -0.0170 0.8188 33507TIP3 H257096 10.879 2.450 0.242 0.0782 0.9426 0.6395 33508TIP3 OH257097 6.505 10.426 11.197 0.1223 0.2052 -0.3086 33508TIP3 H157098 6.477 10.517 11.205 2.0999 1.0246 -1.7398 33508TIP3 H257099 6.431 10.382 11.155 -1.3357 0.8179 1.4711 33509TIP3 OH257100 0.368 6.211 2.024 -0.2018 0.3678 0.3000 33509TIP3 H157101 0.442 6.183 2.077 -1.3287 0.0818 1.7983 33509TIP3 H257102 0.326 6.280 2.076 0.3996 2.2976 -1.6530 33510TIP3 OH257103 11.414 10.899 0.082 -0.0931 0.5638 0.1409 33510TIP3 H157104 11.349 10.887 0.152 0.7474 1.5879 1.1484 33510TIP3 H257105 11.460 10.979 0.106 1.5987 -0.1637 -0.4880 33511TIP3 OH257106 8.579 9.761 3.507 0.2658 -0.7249 0.0989 33511TIP3 H157107 8.610 9.753 3.417 -0.3511 -0.4630 -0.1435 33511TIP3 H257108 8.565 9.671 3.536 1.3055 -0.8516 0.2383 33512TIP3 OH257109 2.417 9.859 10.996 -0.0568 0.0686 -0.5319 33512TIP3 H157110 2.359 9.922 10.953 0.6868 0.3724 -1.1053 33512TIP3 H257111 2.401 9.777 10.950 -0.1044 0.1259 -0.6191 33513TIP3 OH257112 11.592 5.430 0.554 0.2796 0.1820 0.2925 33513TIP3 H157113 11.533 5.428 0.478 -1.3325 -1.3809 1.4875 33513TIP3 H257114 11.542 5.473 0.622 0.0097 -2.0891 1.6433 33514TIP3 OH257115 9.330 0.187 0.467 0.0177 0.1452 0.0129 33514TIP3 H157116 9.319 0.113 0.528 -1.4853 1.1623 1.0433 33514TIP3 H257117 9.393 0.155 0.402 0.5671 -1.4990 1.2798 33515TIP3 OH257118 2.476 4.454 3.322 0.7220 0.2050 -0.1216 33515TIP3 H157119 2.482 4.453 3.227 0.5290 -1.7979 -0.1550 33515TIP3 H257120 2.546 4.396 3.352 0.7768 0.7983 0.9515 33516TIP3 OH257121 2.394 6.781 2.930 0.0739 -0.2833 0.1799 33516TIP3 H157122 2.475 6.829 2.910 1.0494 -0.9149 2.2433 33516TIP3 H257123 2.359 6.825 3.008 -1.3875 -0.2622 -0.4647 33517TIP3 OH257124 9.906 3.625 3.605 -1.1480 0.1851 -0.6603 33517TIP3 H157125 9.951 3.618 3.690 0.8810 -0.1022 -1.6847 33517TIP3 H257126 9.925 3.542 3.562 -1.5762 0.6033 -1.6717 33518TIP3 OH257127 5.283 0.949 10.550 -0.2931 -0.8633 -0.6559 33518TIP3 H157128 5.333 0.966 10.631 0.7914 -2.0357 -1.0452 33518TIP3 H257129 5.316 0.865 10.519 -1.5266 -0.9807 -1.7169 33519TIP3 OH257130 2.717 0.326 3.052 0.2116 -0.2941 0.6942 33519TIP3 H157131 2.741 0.351 3.141 -0.2349 1.3258 0.3940 33519TIP3 H257132 2.635 0.374 3.036 1.4351 1.2271 -1.3544 33520TIP3 OH257133 7.009 3.699 0.604 -0.1049 0.1842 -0.0917 33520TIP3 H157134 6.998 3.606 0.622 -0.0137 0.2487 0.3259 33520TIP3 H257135 6.921 3.730 0.581 -0.4439 0.2882 1.2358 33521TIP3 OH257136 3.822 4.783 0.585 -0.0656 0.8313 0.5150 33521TIP3 H157137 3.916 4.766 0.582 -0.0173 1.2609 -2.2593 33521TIP3 H257138 3.815 4.873 0.617 0.7544 2.1416 -2.6763 33522TIP3 OH257139 2.557 1.379 12.674 0.1532 -0.3788 0.4335 33522TIP3 H157140 2.569 1.374 12.769 -0.2226 0.8428 0.5662 33522TIP3 H257141 2.535 1.290 12.647 0.7740 -0.8418 1.4152 33523TIP3 OH257142 8.150 0.904 11.466 -0.2503 0.1421 0.2677 33523TIP3 H157143 8.101 0.986 11.466 0.6087 0.6688 1.0665 33523TIP3 H257144 8.158 0.881 11.374 -0.4056 1.0120 0.0265 33524TIP3 OH257145 2.001 9.116 13.559 -0.5525 -0.2660 -0.1549 33524TIP3 H157146 2.029 9.195 13.512 -0.7203 -0.8231 -1.2257 33524TIP3 H257147 2.007 9.140 13.651 0.0359 0.7829 -0.4441 33525TIP3 OH257148 0.706 3.867 0.658 0.3632 0.5792 0.1949 33525TIP3 H157149 0.735 3.799 0.717 -1.3697 0.5700 1.1047 33525TIP3 H257150 0.760 3.857 0.580 -0.4300 -2.4344 -0.0724 33526TIP3 OH257151 1.530 5.232 1.156 -0.5999 -0.1968 -0.0864 33526TIP3 H157152 1.498 5.313 1.117 -0.6417 -0.5893 -0.8736 33526TIP3 H257153 1.539 5.171 1.083 0.2160 -0.6529 0.3758 33527TIP3 OH257154 6.300 9.759 11.226 -0.5433 0.3685 0.1527 33527TIP3 H157155 6.222 9.790 11.272 -1.2273 -0.2669 -0.5425 33527TIP3 H257156 6.354 9.837 11.214 -1.5254 1.0013 -0.2311 33528TIP3 OH257157 2.472 2.586 2.710 0.0039 -0.3192 -0.7421 33528TIP3 H157158 2.485 2.673 2.748 0.2263 0.6428 -2.8716 33528TIP3 H257159 2.539 2.580 2.641 0.6010 -2.5674 -0.0541 33529TIP3 OH257160 8.737 8.330 2.645 0.1806 0.0718 0.1865 33529TIP3 H157161 8.812 8.306 2.699 0.7044 2.4288 0.6469 33529TIP3 H257162 8.674 8.368 2.707 0.2149 1.5548 -0.6233 33530TIP3 OH257163 8.860 5.718 2.527 -0.4085 0.0576 0.0123 33530TIP3 H157164 8.836 5.732 2.436 -0.2938 -1.5783 -0.2928 33530TIP3 H257165 8.812 5.785 2.575 -2.9016 -0.9456 -0.9363 33531TIP3 OH257166 11.496 10.916 2.396 0.0466 0.0329 -0.0520 33531TIP3 H157167 11.578 10.936 2.440 -0.7924 -0.5155 1.8876 33531TIP3 H257168 11.481 10.824 2.414 -1.9988 0.5944 1.4844 33532TIP3 OH257169 6.078 4.417 12.691 -0.1428 0.1399 -0.1327 33532TIP3 H157170 6.023 4.341 12.707 -0.0700 -0.5546 -2.7107 33532TIP3 H257171 6.134 4.423 12.768 -0.6833 -1.9573 0.4744 33533TIP3 OH257172 0.957 4.679 11.238 0.1695 -0.3406 -0.1195 33533TIP3 H157173 0.954 4.661 11.144 -0.3224 -0.5134 -0.0732 33533TIP3 H257174 1.028 4.743 11.248 0.7685 -0.9357 -0.5054 33534TIP3 OH257175 2.151 9.344 10.746 0.0613 0.1223 0.0289 33534TIP3 H157176 2.205 9.294 10.807 0.4561 0.3935 -0.1017 33534TIP3 H257177 2.073 9.368 10.797 0.5573 0.6616 0.5394 33535TIP3 OH257178 4.721 6.184 9.627 0.1878 -0.2789 0.5572 33535TIP3 H157179 4.801 6.236 9.613 -0.1895 0.0008 -0.7180 33535TIP3 H257180 4.730 6.111 9.566 0.1698 -1.0968 1.5134 33536TIP3 OH257181 0.211 5.013 9.924 0.0194 -0.4232 -0.0911 33536TIP3 H157182 0.290 4.960 9.917 -0.5662 -1.4313 0.6871 33536TIP3 H257183 0.198 5.049 9.836 0.4777 -1.5027 -0.6145 33537TIP3 OH257184 2.694 4.001 9.569 -0.8046 0.5287 -0.0631 33537TIP3 H157185 2.707 4.031 9.478 -0.4977 -0.5700 -0.3975 33537TIP3 H257186 2.600 4.008 9.583 -1.1180 -0.9915 -1.1118 33538TIP3 OH257187 8.932 8.909 0.281 0.1074 0.3856 0.4639 33538TIP3 H157188 9.026 8.898 0.294 -0.0191 -1.4305 0.1225 33538TIP3 H257189 8.925 8.985 0.223 1.3806 0.3987 0.2913 33539TIP3 OH257190 2.204 5.198 3.340 0.0134 -0.4209 -0.1352 33539TIP3 H157191 2.159 5.280 3.360 0.2136 -0.1683 -0.7119 33539TIP3 H257192 2.167 5.171 3.256 -1.3184 -1.8140 0.8421 33540TIP3 OH257193 1.222 0.230 1.781 -0.0255 0.2551 -0.4699 33540TIP3 H157194 1.181 0.315 1.793 -1.7812 -0.0913 -3.1544 33540TIP3 H257195 1.255 0.232 1.691 3.6328 -0.4962 0.6824 33541TIP3 OH257196 9.847 10.057 4.791 -0.5577 -0.5177 -0.0691 33541TIP3 H157197 9.789 10.130 4.769 0.1663 -0.5243 -2.2916 33541TIP3 H257198 9.793 9.979 4.776 -0.8530 -0.4895 0.7836 33542TIP3 OH257199 10.145 1.612 3.646 0.0623 -0.4500 -0.3230 33542TIP3 H157200 10.068 1.562 3.619 -0.4065 -0.7205 1.4134 33542TIP3 H257201 10.160 1.586 3.737 1.9704 -0.0962 -0.4971 33543TIP3 OH257202 9.551 1.776 2.668 -0.8393 0.5922 -0.3380 33543TIP3 H157203 9.586 1.855 2.708 -2.1304 0.7559 0.5165 33543TIP3 H257204 9.624 1.714 2.670 -0.6467 0.8234 1.6452 33544TIP3 OH257205 9.463 6.338 13.390 -0.0603 0.0914 0.3891 33544TIP3 H157206 9.421 6.253 13.398 -2.5956 1.2260 0.2726 33544TIP3 H257207 9.534 6.336 13.454 -0.5038 -1.8370 0.8902 33545TIP3 OH257208 4.163 5.522 3.148 -0.3913 0.1948 -0.0733 33545TIP3 H157209 4.206 5.508 3.232 0.2646 -0.1482 -0.4469 33545TIP3 H257210 4.127 5.610 3.153 -1.0054 -0.0993 0.8353 33546TIP3 OH257211 2.726 7.627 1.643 0.0172 0.0485 -0.1482 33546TIP3 H157212 2.799 7.660 1.697 -2.6902 1.9040 2.7125 33546TIP3 H257213 2.715 7.694 1.575 -0.1978 0.7833 0.5911 33547TIP3 OH257214 3.999 1.841 2.554 -0.3462 -0.4570 0.2671 33547TIP3 H157215 4.041 1.814 2.472 0.2257 -1.3311 0.8367 33547TIP3 H257216 4.067 1.833 2.620 -0.7720 0.3628 0.8200 33548TIP3 OH257217 9.647 9.071 3.072 0.1130 0.0732 0.7350 33548TIP3 H157218 9.563 9.116 3.081 0.8689 1.3759 1.6550 33548TIP3 H257219 9.713 9.141 3.082 1.3280 -1.1149 1.3393 33549TIP3 OH257220 10.957 0.243 4.493 0.3796 0.3261 -0.5488 33549TIP3 H157221 10.939 0.290 4.574 -0.7798 0.2278 -0.7245 33549TIP3 H257222 10.977 0.154 4.520 -0.2311 0.2359 -0.3667 33550TIP3 OH257223 0.429 0.500 9.613 -0.5679 -0.1666 0.7992 33550TIP3 H157224 0.503 0.544 9.654 -0.6260 -1.4582 2.3607 33550TIP3 H257225 0.450 0.499 9.520 0.3467 1.3754 0.9573 33551TIP3 OH257226 0.408 1.040 12.630 -0.2020 0.0456 0.3260 33551TIP3 H157227 0.485 1.022 12.684 -0.8769 -0.0925 1.2654 33551TIP3 H257228 0.373 1.122 12.664 -0.8095 -0.2009 0.3179 33552TIP3 OH257229 8.857 8.358 12.146 -0.2707 -0.3959 0.0615 33552TIP3 H157230 8.834 8.272 12.111 0.3367 -1.3737 1.9633 33552TIP3 H257231 8.790 8.376 12.212 -0.6846 0.8510 -0.6505 33553TIP3 OH257232 10.741 6.002 1.090 0.1763 -1.0230 -0.4109 33553TIP3 H157233 10.831 5.981 1.066 -0.0557 -1.0430 -1.2865 33553TIP3 H257234 10.749 6.055 1.170 0.9239 -1.5517 -0.1258 33554TIP3 OH257235 4.231 0.177 2.075 -0.3167 -0.5841 -0.7776 33554TIP3 H157236 4.296 0.228 2.027 -0.8564 -0.8666 -1.8366 33554TIP3 H257237 4.151 0.230 2.070 -0.7509 -1.2814 -1.4649 33555TIP3 OH257238 11.513 5.278 3.817 0.5197 0.2500 0.1960 33555TIP3 H157239 11.473 5.191 3.820 0.0566 0.4673 0.3444 33555TIP3 H257240 11.573 5.279 3.891 1.0375 -0.1869 -0.2088 33556TIP3 OH257241 3.022 5.817 13.038 0.7786 0.3094 0.1089 33556TIP3 H157242 3.054 5.896 12.994 1.1958 -0.0093 -0.1656 33556TIP3 H257243 3.079 5.747 13.007 0.0830 -0.1948 -0.0473 33557TIP3 OH257244 0.723 2.897 3.864 0.2403 -0.0753 -0.2999 33557TIP3 H157245 0.713 2.935 3.951 1.6483 0.2887 -0.2698 33557TIP3 H257246 0.767 2.813 3.880 -0.2029 -0.3665 -0.6018 33558TIP3 OH257247 7.781 9.691 1.159 -0.2318 -0.4318 0.3269 33558TIP3 H157248 7.800 9.655 1.073 -1.4777 -1.2283 0.3511 33558TIP3 H257249 7.768 9.784 1.144 -1.6095 -0.7353 -0.5844 33559TIP3 OH257250 2.954 11.385 2.106 0.1639 -0.2074 0.6967 33559TIP3 H157251 2.897 11.444 2.155 1.0937 0.5619 0.8982 33559TIP3 H257252 2.900 11.308 2.088 -0.9268 0.4892 0.8712 33560TIP3 OH257253 9.130 7.733 12.545 0.0135 -0.0862 0.1105 33560TIP3 H157254 9.049 7.738 12.494 0.0421 1.0809 0.1446 33560TIP3 H257255 9.165 7.822 12.542 2.0062 -0.8558 -1.0390 33561TIP3 OH257256 7.625 6.135 13.377 0.5324 -0.4453 -0.3201 33561TIP3 H157257 7.594 6.223 13.358 2.3751 0.0580 -1.2432 33561TIP3 H257258 7.604 6.083 13.299 -0.6197 -0.8754 0.2509 33562TIP3 OH257259 8.854 8.904 3.083 -0.1836 -0.3000 -0.4305 33562TIP3 H157260 8.945 8.875 3.077 0.0409 -0.1657 1.6820 33562TIP3 H257261 8.860 8.996 3.106 -0.8706 -0.1549 -0.8218 33563TIP3 OH257262 1.648 0.407 0.034 -1.0357 0.2009 0.3318 33563TIP3 H157263 1.633 0.377 0.123 -1.3678 1.9854 0.9176 33563TIP3 H257264 1.562 0.406 -0.008 -0.7754 -1.3131 -0.2269 33564TIP3 OH257265 3.186 8.799 4.698 -0.1681 -0.4168 -0.5213 33564TIP3 H157266 3.156 8.840 4.779 2.2102 -0.9989 0.7583 33564TIP3 H257267 3.106 8.768 4.655 -1.4713 -0.4120 1.7740 33565TIP3 OH257268 6.583 11.050 10.267 0.2431 -0.0091 0.1297 33565TIP3 H157269 6.517 10.992 10.228 0.6681 -0.4269 0.0196 33565TIP3 H257270 6.652 10.991 10.298 -0.3272 0.2576 2.0421 33566TIP3 OH257271 11.512 8.644 2.168 0.3405 0.2472 0.4339 33566TIP3 H157272 11.436 8.616 2.218 0.7264 -0.0063 0.8858 33566TIP3 H257273 11.587 8.629 2.226 0.8407 -0.4224 -0.3506 33567TIP3 OH257274 8.555 0.028 2.308 -0.2900 -0.0230 0.1728 33567TIP3 H157275 8.594 0.006 2.392 0.3667 0.3221 -0.0290 33567TIP3 H257276 8.522 0.118 2.319 -1.8012 -0.6029 0.5979 33568TIP3 OH257277 8.982 5.088 0.882 -0.2170 0.0837 0.3022 33568TIP3 H157278 8.916 5.082 0.812 -0.7732 -0.8146 0.8731 33568TIP3 H257279 8.931 5.107 0.960 0.0893 -1.3666 0.8900 33569TIP3 OH257280 1.444 7.042 11.826 0.1675 0.2221 0.1058 33569TIP3 H157281 1.364 7.090 11.807 1.5311 2.4680 -0.3625 33569TIP3 H257282 1.418 6.950 11.829 -2.2801 0.8434 -0.6067 33570TIP3 OH257283 10.005 8.527 13.228 0.2523 0.2819 -0.5118 33570TIP3 H157284 10.075 8.461 13.226 0.9598 0.9674 0.5440 33570TIP3 H257285 9.975 8.528 13.319 0.5704 1.7169 -0.3931 33571TIP3 OH257286 3.325 7.199 4.274 -0.2059 0.2398 0.3129 33571TIP3 H157287 3.400 7.183 4.216 -0.0879 -0.8997 0.7478 33571TIP3 H257288 3.364 7.212 4.360 -0.5243 -1.3272 0.7265 33572TIP3 OH257289 0.882 10.713 10.901 0.0595 -0.3987 0.3629 33572TIP3 H157290 0.928 10.716 10.817 -3.9094 -2.9289 -2.2640 33572TIP3 H257291 0.908 10.630 10.940 -0.1583 -0.5069 0.2766 33573TIP3 OH257292 1.660 3.169 10.937 0.4662 0.6771 0.1540 33573TIP3 H157293 1.695 3.148 10.851 2.6798 0.8485 0.9529 33573TIP3 H257294 1.660 3.085 10.984 -0.9033 0.5489 -0.0208 33574TIP3 OH257295 2.909 1.645 4.618 0.0851 -0.7338 0.4966 33574TIP3 H157296 2.949 1.676 4.699 0.5995 1.1599 -0.4181 33574TIP3 H257297 2.887 1.553 4.635 1.6686 -0.8508 2.2106 33575TIP3 OH257298 9.707 10.118 1.364 -0.7818 0.1611 -0.6055 33575TIP3 H157299 9.728 10.041 1.416 0.5340 -0.5160 -2.0525 33575TIP3 H257300 9.730 10.094 1.275 -0.1925 2.2735 -1.0881 33576TIP3 OH257301 10.856 9.769 11.937 0.4990 0.6612 0.0045 33576TIP3 H157302 10.929 9.708 11.927 1.2250 0.8975 2.9959 33576TIP3 H257303 10.816 9.772 11.850 2.4010 -1.5321 -1.0712 33577TIP3 OH257304 8.133 2.336 1.504 -0.7873 -0.5194 -0.1406 33577TIP3 H157305 8.079 2.397 1.553 -1.7961 -1.2882 -0.2576 33577TIP3 H257306 8.185 2.290 1.570 -0.3871 0.1146 -0.0130 33578TIP3 OH257307 3.980 0.206 3.967 -0.2251 -1.2499 0.0392 33578TIP3 H157308 4.007 0.114 3.975 -0.4554 -1.2321 1.1911 33578TIP3 H257309 3.946 0.213 3.878 2.4384 -1.5595 -1.0782 33579TIP3 OH257310 1.915 2.751 3.144 0.4657 -0.0964 0.7490 33579TIP3 H157311 1.979 2.740 3.074 0.5070 1.7562 0.4611 33579TIP3 H257312 1.844 2.691 3.121 -0.1659 1.4590 -1.6729 33580TIP3 OH257313 5.994 1.646 0.184 0.0284 -0.3022 0.4830 33580TIP3 H157314 5.958 1.712 0.242 -3.9736 0.1081 -2.0770 33580TIP3 H257315 5.973 1.562 0.226 -1.3033 0.0010 0.4405 33581TIP3 OH257316 5.276 2.906 9.780 -0.6735 -0.3599 -0.4297 33581TIP3 H157317 5.193 2.872 9.747 -1.9125 1.0435 1.0331 33581TIP3 H257318 5.254 2.947 9.864 1.8093 -1.3575 0.8250 33582TIP3 OH257319 9.365 9.712 12.922 -0.2905 -0.4365 -0.3638 33582TIP3 H157320 9.335 9.795 12.885 -0.9682 -0.0479 0.9880 33582TIP3 H257321 9.355 9.648 12.851 1.5711 0.8516 -1.8946 33583TIP3 OH257322 8.434 11.001 3.138 0.2570 0.2789 -0.0464 33583TIP3 H157323 8.339 10.990 3.141 0.2763 0.3144 0.9290 33583TIP3 H257324 8.466 10.919 3.100 -0.1391 0.1121 -0.0216 33584TIP3 OH257325 10.078 6.887 3.891 -0.2140 -0.7061 -0.3846 33584TIP3 H157326 10.070 6.911 3.798 0.1765 -0.2190 -0.2936 33584TIP3 H257327 10.088 6.791 3.890 0.7583 -0.6107 -0.9043 33585TIP3 OH257328 5.998 7.984 2.392 -0.0149 -0.6590 -0.7850 33585TIP3 H157329 5.924 8.021 2.344 0.8366 0.3026 -1.3975 33585TIP3 H257330 5.961 7.959 2.477 -1.4728 -2.0632 -1.7593 33586TIP3 OH257331 8.542 7.331 11.878 -0.2848 0.4629 -0.4678 33586TIP3 H157332 8.563 7.422 11.901 1.0774 0.0872 -0.1273 33586TIP3 H257333 8.515 7.336 11.786 1.8970 0.9704 -1.1530 33587TIP3 OH257334 1.029 8.017 11.466 0.1162 -0.4425 -0.4124 33587TIP3 H157335 1.030 7.975 11.552 -3.8810 -0.5204 -0.2019 33587TIP3 H257336 1.033 7.944 11.404 -0.4089 -0.6915 -0.1656 33588TIP3 OH257337 3.309 2.054 4.303 0.2496 -0.3926 0.1135 33588TIP3 H157338 3.289 1.997 4.377 -0.9592 -1.7544 -1.2167 33588TIP3 H257339 3.309 2.142 4.341 -0.1899 -1.0592 1.7598 33589TIP3 OH257340 0.757 6.352 1.020 -0.3232 0.3066 -0.0823 33589TIP3 H157341 0.690 6.314 0.963 -0.2729 0.2903 -0.1307 33589TIP3 H257342 0.797 6.277 1.064 -1.4525 0.4165 1.2022 33590TIP3 OH257343 11.444 0.093 10.519 -0.4077 -0.0505 0.3719 33590TIP3 H157344 11.496 0.106 10.598 1.1376 0.6941 -0.7295 33590TIP3 H257345 11.503 0.115 10.447 -1.3776 -1.9347 -1.0723 33591TIP3 OH257346 7.645 9.065 0.589 0.2044 0.1020 -0.3911 33591TIP3 H157347 7.676 9.108 0.669 1.9418 -0.6735 -0.5979 33591TIP3 H257348 7.714 9.003 0.567 -0.9631 -0.8106 -1.6486 33592TIP3 OH257349 11.608 8.867 4.045 0.4038 0.1344 0.1804 33592TIP3 H157350 11.601 8.961 4.066 -0.9416 -0.1985 1.4166 33592TIP3 H257351 11.636 8.826 4.126 0.5674 -0.5862 -0.2319 33593TIP3 OH257352 7.175 -0.010 12.457 0.1445 0.2501 0.2701 33593TIP3 H157353 7.253 0.045 12.449 0.5928 -0.5381 -0.9695 33593TIP3 H257354 7.123 0.010 12.380 -0.4011 0.0196 0.5725 33594TIP3 OH257355 2.008 0.633 11.063 0.0874 0.4498 -0.3195 33594TIP3 H157356 2.035 0.542 11.053 -0.1142 0.3078 0.3643 33594TIP3 H257357 1.992 0.663 10.973 0.5691 -0.0544 -0.5802 33595TIP3 OH257358 11.569 7.615 1.344 -0.2463 0.1148 0.0661 33595TIP3 H157359 11.544 7.694 1.296 0.0016 0.5773 0.6880 33595TIP3 H257360 11.653 7.638 1.385 -0.4894 -0.2443 0.7761 33596TIP3 OH257361 4.575 3.682 13.067 0.4883 0.4116 -0.0912 33596TIP3 H157362 4.522 3.688 13.147 0.2933 -2.6941 0.1301 33596TIP3 H257363 4.512 3.690 12.996 -0.0968 -1.3701 0.1665 33597TIP3 OH257364 5.822 9.244 0.454 -0.2681 -0.3147 -0.4106 33597TIP3 H157365 5.844 9.191 0.530 -0.1701 -1.3258 -1.1235 33597TIP3 H257366 5.731 9.270 0.467 -0.2764 -0.5533 0.0061 33598TIP3 OH257367 11.001 3.849 0.112 -0.0462 0.0823 0.2149 33598TIP3 H157368 11.020 3.882 0.200 0.5914 -0.3491 0.2496 33598TIP3 H257369 10.913 3.879 0.093 -0.1334 0.3003 0.9485 33599TIP3 OH257370 5.738 9.168 3.624 -0.1151 -0.0800 0.2039 33599TIP3 H157371 5.693 9.228 3.683 0.6656 1.4194 -0.6515 33599TIP3 H257372 5.803 9.124 3.679 -0.6419 -0.1014 0.8262 33600TIP3 OH257373 6.958 2.043 1.030 0.1033 0.3680 -0.3823 33600TIP3 H157374 6.897 2.031 0.957 0.2828 0.5929 -0.5704 33600TIP3 H257375 7.015 1.966 1.027 1.2634 1.2198 -1.5967 33601TIP3 OH257376 10.413 10.056 13.057 0.3385 -0.5084 -0.7991 33601TIP3 H157377 10.473 10.125 13.029 -0.0232 -0.3130 -1.1127 33601TIP3 H257378 10.451 10.021 13.137 -0.4963 1.4343 0.5280 33602TIP3 OH257379 9.366 6.766 2.398 -0.0998 0.1145 0.0803 33602TIP3 H157380 9.369 6.687 2.345 -1.3950 -0.2276 0.4876 33602TIP3 H257381 9.458 6.788 2.412 0.2767 -0.3695 -1.4106 33603TIP3 OH257382 10.548 10.263 10.962 1.3246 -0.2484 0.1416 33603TIP3 H157383 10.598 10.272 10.881 0.3776 0.4952 -0.3975 33603TIP3 H257384 10.510 10.176 10.958 -0.0244 0.3484 -1.0408 33604TIP3 OH257385 9.983 10.602 3.804 0.1815 0.0449 0.1864 33604TIP3 H157386 10.070 10.567 3.823 -0.0835 0.8382 3.3244 33604TIP3 H257387 9.925 10.558 3.865 -0.9819 2.2106 0.7522 33605TIP3 OH257388 2.739 7.026 4.401 -0.3115 0.5947 -0.1456 33605TIP3 H157389 2.764 6.947 4.352 1.7520 0.7058 0.6240 33605TIP3 H257390 2.822 7.064 4.429 -1.3544 1.2415 2.3139 33606TIP3 OH257391 4.199 1.025 9.755 0.2337 0.4055 -0.4068 33606TIP3 H157392 4.181 1.054 9.665 0.4407 0.5120 -0.4136 33606TIP3 H257393 4.292 1.044 9.769 0.0414 1.0203 0.0686 33607TIP3 OH257394 3.090 7.602 2.627 0.1862 -0.3554 -0.2039 33607TIP3 H157395 3.077 7.508 2.619 0.9201 -0.4957 0.1714 33607TIP3 H257396 3.010 7.634 2.669 -0.9345 -0.5105 -2.0720 33608TIP3 OH257397 3.713 3.758 4.883 -0.5277 -0.0862 0.2163 33608TIP3 H157398 3.757 3.749 4.798 -0.1637 -1.6005 0.5354 33608TIP3 H257399 3.677 3.671 4.901 -0.4509 0.1617 1.7032 33609TIP3 OH257400 8.911 11.555 11.307 -0.3235 -1.1837 -0.1203 33609TIP3 H157401 8.854 11.602 11.368 0.9013 0.2243 0.0033 33609TIP3 H257402 8.870 11.568 11.221 0.4362 0.9710 -0.2266 33610TIP3 OH257403 9.343 6.058 1.593 -0.4372 -0.1018 -0.7073 33610TIP3 H157404 9.338 6.013 1.678 0.5797 -1.5681 -1.4007 33610TIP3 H257405 9.291 6.138 1.606 -0.1251 -0.1767 1.3605 33611TIP3 OH257406 0.729 0.393 1.623 0.6717 -0.2342 0.2307 33611TIP3 H157407 0.638 0.422 1.635 1.3559 1.7724 0.9814 33611TIP3 H257408 0.768 0.460 1.567 1.2210 -2.1443 -1.8273 33612TIP3 OH257409 9.046 10.698 3.920 -0.4721 -0.2121 0.3484 33612TIP3 H157410 9.017 10.771 3.975 -2.7717 -1.8234 1.4483 33612TIP3 H257411 9.004 10.714 3.835 0.5181 0.6374 -0.0050 33613TIP3 OH257412 1.070 1.758 3.227 0.1175 0.0092 -0.1603 33613TIP3 H157413 0.994 1.773 3.284 -0.0559 0.6949 -0.5674 33613TIP3 H257414 1.079 1.663 3.225 -0.8842 -0.0934 -0.3042 33614TIP3 OH257415 1.093 6.653 0.086 0.6572 -0.1083 0.4073 33614TIP3 H157416 1.092 6.671 0.180 -0.7745 2.1601 0.0338 33614TIP3 H257417 1.149 6.722 0.049 -0.9961 0.7546 -0.6284 33615TIP3 OH257418 3.142 11.388 5.094 0.3110 -0.1985 -0.4100 33615TIP3 H157419 3.075 11.409 5.158 0.4760 -2.8169 0.7489 33615TIP3 H257420 3.225 11.400 5.140 0.4507 -1.4303 -0.2984 33616TIP3 OH257421 5.656 3.962 2.253 -0.5388 -0.4513 -0.5885 33616TIP3 H157422 5.745 3.998 2.259 -0.4031 -1.0755 2.4955 33616TIP3 H257423 5.600 4.031 2.289 -1.4146 0.0263 -2.7040 33617TIP3 OH257424 2.889 10.853 2.726 -0.5906 0.3711 0.0203 33617TIP3 H157425 2.850 10.937 2.750 0.7936 1.5175 -1.5703 33617TIP3 H257426 2.922 10.866 2.637 -0.1528 -1.8006 -0.1900 33618TIP3 OH257427 10.694 10.067 9.457 0.1059 0.2609 -0.3387 33618TIP3 H157428 10.782 10.099 9.433 -0.4970 0.5543 -2.3083 33618TIP3 H257429 10.635 10.111 9.396 -1.0753 -2.3976 -1.2669 33619TIP3 OH257430 3.249 9.684 4.393 0.3085 -0.7944 -0.3177 33619TIP3 H157431 3.175 9.639 4.434 -0.8856 0.6259 -0.7897 33619TIP3 H257432 3.208 9.749 4.336 1.9423 -0.4315 -1.1344 33620TIP3 OH257433 7.141 2.862 3.965 -0.2906 0.4146 0.0379 33620TIP3 H157434 7.118 2.953 3.944 -0.4563 0.5357 0.7089 33620TIP3 H257435 7.192 2.832 3.890 -3.1944 -0.0981 -1.8906 33621TIP3 OH257436 10.758 7.399 4.075 -0.2722 -0.1431 -0.0455 33621TIP3 H157437 10.727 7.469 4.132 0.3806 -0.4886 0.7664 33621TIP3 H257438 10.708 7.322 4.101 -0.0655 -0.2720 -0.0221 33622TIP3 OH257439 4.309 11.527 4.760 0.4069 0.1291 -0.1102 33622TIP3 H157440 4.313 11.450 4.817 -1.3138 0.8422 1.0459 33622TIP3 H257441 4.359 11.502 4.682 -1.1286 -2.6144 -0.3112 33623TIP3 OH257442 3.663 0.317 2.780 0.1835 -0.5053 -0.0511 33623TIP3 H157443 3.587 0.261 2.760 0.3379 -0.6687 -0.1795 33623TIP3 H257444 3.736 0.277 2.732 0.2386 -0.0314 -0.3663 33624TIP3 OH257445 5.921 7.967 1.921 0.1346 0.2109 -0.3676 33624TIP3 H157446 5.968 8.020 1.986 1.1291 0.2947 -1.1288 33624TIP3 H257447 5.945 8.006 1.837 0.9616 -1.4801 -0.9487 33625TIP3 OH257448 11.166 2.437 0.402 0.2531 0.4756 0.5207 33625TIP3 H157449 11.108 2.419 0.476 -0.4227 -0.1637 -0.1436 33625TIP3 H257450 11.254 2.441 0.440 -0.1650 0.8931 1.4613 33626TIP3 OH257451 6.287 0.709 2.424 0.1067 -0.3161 0.1765 33626TIP3 H157452 6.199 0.716 2.462 -0.2823 1.0861 -0.9071 33626TIP3 H257453 6.300 0.614 2.414 -0.4993 -0.6534 2.0322 33627TIP3 OH257454 2.370 9.831 3.657 -0.1127 -0.1735 0.1834 33627TIP3 H157455 2.327 9.758 3.612 -0.3582 -0.8322 1.4214 33627TIP3 H257456 2.298 9.877 3.700 0.0814 0.6157 -0.3304 33628TIP3 OH257457 0.579 1.097 12.022 -0.0543 -0.4872 -0.0955 33628TIP3 H157458 0.599 1.136 12.106 0.3763 0.3263 -0.5662 33628TIP3 H257459 0.575 1.171 11.961 -0.3129 -1.0642 -0.7971 33629TIP3 OH257460 6.692 7.391 1.429 0.2890 -0.3402 -0.4898 33629TIP3 H157461 6.619 7.449 1.407 1.4057 0.3294 -2.6914 33629TIP3 H257462 6.661 7.341 1.505 -1.6175 1.4240 -0.0255 33630TIP3 OH257463 6.326 9.937 3.480 0.7111 0.2305 -0.4288 33630TIP3 H157464 6.337 10.000 3.409 1.1448 -1.7551 -2.1960 33630TIP3 H257465 6.413 9.929 3.519 0.6095 0.8338 -0.0550 33631TIP3 OH257466 0.659 7.412 0.909 0.1275 -0.5011 0.0831 33631TIP3 H157467 0.686 7.402 1.000 0.3724 -3.9300 -0.2433 33631TIP3 H257468 0.740 7.403 0.859 -0.1109 0.5953 -0.5251 33632TIP3 OH257469 5.610 1.227 13.131 -0.9523 0.1781 -0.0406 33632TIP3 H157470 5.572 1.271 13.206 0.1522 -0.7849 1.1286 33632TIP3 H257471 5.650 1.297 13.080 0.1876 0.6490 1.4313 33633TIP3 OH257472 10.104 3.416 12.513 0.2958 0.3210 0.0909 33633TIP3 H157473 10.064 3.500 12.535 2.4421 1.1690 0.9681 33633TIP3 H257474 10.168 3.400 12.582 -0.0618 -2.0798 -0.0371 33634TIP3 OH257475 6.893 3.481 13.125 -0.1515 -0.0192 -0.6440 33634TIP3 H157476 6.925 3.450 13.041 -0.8462 1.5150 -1.5269 33634TIP3 H257477 6.819 3.538 13.103 -1.0972 -0.5076 1.0891 33635TIP3 OH257478 11.438 3.000 10.184 0.3747 0.2532 -0.2908 33635TIP3 H157479 11.447 3.083 10.136 -2.0425 0.7157 -0.0700 33635TIP3 H257480 11.357 2.962 10.150 2.5868 -3.3071 -2.1567 33636TIP3 OH257481 7.250 4.114 1.721 0.4280 -0.2376 0.5224 33636TIP3 H157482 7.345 4.120 1.708 0.5711 -1.0095 1.1774 33636TIP3 H257483 7.240 4.073 1.806 -0.4873 -2.3190 -0.5262 33637TIP3 OH257484 5.685 8.730 0.580 -0.1795 0.1198 0.1704 33637TIP3 H157485 5.689 8.781 0.499 0.3231 -1.8781 -1.1290 33637TIP3 H257486 5.776 8.711 0.602 -0.3477 -0.0628 0.7463 33638TIP3 OH257487 6.780 2.621 3.477 0.0597 -0.2027 -0.4906 33638TIP3 H157488 6.833 2.584 3.547 0.2871 0.0447 -0.5281 33638TIP3 H257489 6.831 2.605 3.397 -0.1136 -0.3255 -0.5769 33639TIP3 OH257490 2.421 6.105 2.124 -0.1309 -1.0151 0.5582 33639TIP3 H157491 2.449 6.155 2.047 -1.1813 -0.2475 0.6565 33639TIP3 H257492 2.498 6.103 2.180 -0.5215 2.1393 1.3930 33640TIP3 OH257493 3.738 7.004 11.001 0.0953 0.2833 0.3412 33640TIP3 H157494 3.783 6.973 11.080 -1.5624 -2.5154 0.2913 33640TIP3 H257495 3.799 6.983 10.930 -0.4533 -1.8859 0.4456 33641TIP3 OH257496 0.104 2.548 4.652 0.1790 -0.3922 0.0405 33641TIP3 H157497 0.018 2.515 4.678 0.1585 -0.1661 0.2658 33641TIP3 H257498 0.089 2.593 4.569 0.3745 -1.7551 -0.7634 33642TIP3 OH257499 2.545 11.362 12.586 -0.2121 -0.1652 0.0754 33642TIP3 H157500 2.584 11.274 12.579 0.6535 0.1036 1.2389 33642TIP3 H257501 2.605 11.419 12.537 -1.2025 -0.3051 -1.3833 33643TIP3 OH257502 10.124 7.142 1.265 0.6707 -0.2623 -0.3247 33643TIP3 H157503 10.038 7.101 1.271 -0.3961 1.7357 -0.9908 33643TIP3 H257504 10.158 7.139 1.355 0.1199 -1.4571 -0.1403 33644TIP3 OH257505 1.333 7.091 12.910 0.0717 -0.2097 0.1815 33644TIP3 H157506 1.265 7.079 12.976 1.1844 -2.2234 1.0493 33644TIP3 H257507 1.411 7.049 12.947 0.5407 -2.2343 -2.6769 33645TIP3 OH257508 5.723 3.134 2.766 0.2895 -0.4736 0.1575 33645TIP3 H157509 5.683 3.166 2.685 -3.0989 1.6883 2.4804 33645TIP3 H257510 5.680 3.050 2.782 1.5884 -1.3246 -0.6258 33646TIP3 OH257511 6.927 5.567 3.907 0.3012 -0.0586 0.2817 33646TIP3 H157512 6.943 5.481 3.945 1.4691 0.3864 0.8337 33646TIP3 H257513 6.870 5.611 3.970 0.3601 -0.1479 0.3974 33647TIP3 OH257514 8.361 1.149 9.283 0.1909 -0.0943 0.5463 33647TIP3 H157515 8.419 1.078 9.254 -0.3398 -0.8544 1.3075 33647TIP3 H257516 8.408 1.190 9.356 0.3018 0.0526 0.3918 33648TIP3 OH257517 0.874 5.472 13.006 0.1837 -0.1882 -0.5722 33648TIP3 H157518 0.900 5.380 13.010 -0.8447 -0.4483 2.2839 33648TIP3 H257519 0.856 5.496 13.097 -1.0977 2.4067 -1.4086 33649TIP3 OH257520 7.428 6.245 3.715 0.0718 0.2382 0.8898 33649TIP3 H157521 7.438 6.299 3.794 -0.0071 -0.2680 1.2511 33649TIP3 H257522 7.335 6.252 3.693 -0.1639 -0.5799 1.5515 33650TIP3 OH257523 0.693 10.079 1.339 0.0998 0.1261 0.8286 33650TIP3 H157524 0.744 10.044 1.266 -2.8823 -2.2746 -0.3610 33650TIP3 H257525 0.641 10.149 1.299 -2.2569 -1.8266 0.1937 33651TIP3 OH257526 4.291 1.996 4.049 0.7302 -0.4695 0.3617 33651TIP3 H157527 4.254 1.908 4.036 -1.0489 0.0106 1.8829 33651TIP3 H257528 4.266 2.020 4.138 3.4119 0.5757 0.9242 33652TIP3 OH257529 6.228 8.337 0.803 -0.1012 -0.0362 -0.6798 33652TIP3 H157530 6.285 8.342 0.880 0.0459 -1.6354 -0.6358 33652TIP3 H257531 6.151 8.290 0.834 -1.2253 1.5982 -0.8862 33653TIP3 OH257532 0.855 7.113 12.794 0.0158 -0.5400 0.4206 33653TIP3 H157533 0.833 7.117 12.887 0.1904 3.0777 0.4601 33653TIP3 H257534 0.774 7.138 12.749 0.1719 -1.4064 -0.3814 33654TIP3 OH257535 10.761 10.181 3.410 -0.0015 -0.4248 -0.5036 33654TIP3 H157536 10.755 10.102 3.357 0.0633 0.4242 -1.8356 33654TIP3 H257537 10.672 10.195 3.443 -0.4644 -0.0098 -1.8683 33655TIP3 OH257538 9.813 8.091 0.611 -0.0827 0.0566 0.7023 33655TIP3 H157539 9.730 8.067 0.569 1.0878 -1.3324 -0.9897 33655TIP3 H257540 9.875 8.097 0.538 1.4938 0.1115 2.0092 33656TIP3 OH257541 10.396 7.476 10.288 0.8880 -0.4027 0.1278 33656TIP3 H157542 10.397 7.545 10.355 -0.8928 -0.3613 0.1565 33656TIP3 H257543 10.394 7.523 10.205 -1.7312 -0.3164 0.1626 33657TIP3 OH257544 7.588 10.388 0.802 0.1457 -0.1810 0.5230 33657TIP3 H157545 7.587 10.334 0.881 3.5591 0.9818 1.5426 33657TIP3 H257546 7.496 10.402 0.781 -0.8909 -3.4613 2.1665 33658TIP3 OH257547 5.317 11.084 1.457 -0.2842 0.4297 -0.1994 33658TIP3 H157548 5.295 11.073 1.549 -2.5511 -0.6133 -0.7748 33658TIP3 H257549 5.288 11.172 1.435 3.7400 2.2428 0.8406 33659TIP3 OH257550 8.174 5.906 0.993 0.4272 0.5340 -0.1615 33659TIP3 H157551 8.146 5.949 1.073 -2.7297 -0.8140 -0.4042 33659TIP3 H257552 8.143 5.816 1.002 1.3609 -0.0619 -2.2492 33660TIP3 OH257553 7.995 6.233 0.553 -0.5121 0.4449 -0.0749 33660TIP3 H157554 7.984 6.271 0.640 -0.0597 0.6522 -0.1008 33660TIP3 H257555 8.057 6.162 0.565 -1.0378 -0.0191 -0.0998 33661TIP3 OH257556 0.457 7.708 0.348 -0.1952 -0.0132 -0.0326 33661TIP3 H157557 0.412 7.679 0.268 -0.7962 -0.4481 0.4537 33661TIP3 H257558 0.514 7.636 0.371 -1.1369 -0.5364 0.7588 33662TIP3 OH257559 9.638 2.220 13.318 0.1405 -0.5564 -0.0453 33662TIP3 H157560 9.629 2.284 13.389 -0.8501 0.3610 -0.9593 33662TIP3 H257561 9.729 2.229 13.289 -0.0839 0.7835 -0.4360 33663TIP3 OH257562 10.435 9.727 11.425 0.3860 -0.0130 -0.4592 33663TIP3 H157563 10.488 9.647 11.425 -1.9194 -1.6397 -0.1457 33663TIP3 H257564 10.379 9.718 11.502 -0.2557 1.7096 -0.6873 33664TIP3 OH257565 0.908 1.417 2.975 -0.1031 0.6282 -0.2774 33664TIP3 H157566 0.870 1.495 3.015 -1.0304 0.1848 -0.2537 33664TIP3 H257567 0.988 1.448 2.932 0.3032 1.3207 0.9265 33665TIP3 OH257568 9.713 9.555 2.883 -0.0920 -0.3179 0.7587 33665TIP3 H157569 9.758 9.500 2.818 0.0182 -0.4848 0.9736 33665TIP3 H257570 9.767 9.548 2.961 0.4741 0.9118 0.4943 33666TIP3 OH257571 10.871 8.946 0.697 -0.2966 -0.1317 0.5661 33666TIP3 H157572 10.958 8.935 0.736 -0.6613 -0.6061 1.2742 33666TIP3 H257573 10.864 8.873 0.634 0.4067 0.8037 -0.6416 33667TIP3 OH257574 5.534 3.698 3.109 0.6661 -0.1312 -0.2628 33667TIP3 H157575 5.517 3.787 3.079 -1.1608 -0.6895 -0.9439 33667TIP3 H257576 5.461 3.678 3.168 1.7365 -0.7482 0.9187 33668TIP3 OH257577 11.477 5.555 1.244 0.4014 0.4606 -0.0222 33668TIP3 H157578 11.418 5.629 1.255 1.2313 1.4081 -1.6880 33668TIP3 H257579 11.456 5.519 1.158 -0.0354 -1.3284 0.7690 33669TIP3 OH257580 8.001 6.583 3.774 0.5040 -0.0917 -0.0726 33669TIP3 H157581 8.046 6.585 3.690 0.6158 -0.8502 -0.0338 33669TIP3 H257582 7.918 6.630 3.758 -0.7048 -2.4788 -1.3438 33670TIP3 OH257583 3.315 0.798 3.617 0.0898 -0.2101 -0.2420 33670TIP3 H157584 3.221 0.808 3.630 0.1151 -0.7392 0.4551 33670TIP3 H257585 3.324 0.716 3.569 0.1787 0.0281 -0.6349 33671TIP3 OH257586 2.789 3.835 0.068 -0.3140 -0.4706 0.4663 33671TIP3 H157587 2.780 3.768 -0.000 -1.3526 0.6482 -0.5400 33671TIP3 H257588 2.704 3.880 0.069 0.5394 1.2026 0.7147 33672TIP3 OH257589 10.173 0.775 9.301 0.1230 -0.4461 -0.0478 33672TIP3 H157590 10.255 0.823 9.312 -0.1905 0.2332 -0.6080 33672TIP3 H257591 10.164 0.763 9.206 -1.4185 1.2881 -0.1811 33673TIP3 OH257592 4.368 8.094 10.293 0.0504 -0.6546 0.6926 33673TIP3 H157593 4.379 8.141 10.375 1.7438 1.7869 -0.8039 33673TIP3 H257594 4.357 8.162 10.227 3.2958 -2.1954 -1.7273 33674TIP3 OH257595 7.850 1.961 11.851 -0.4124 0.4691 -0.5790 33674TIP3 H157596 7.788 1.917 11.909 3.0771 -0.4198 2.9038 33674TIP3 H257597 7.853 2.051 11.882 -1.2083 1.0050 -1.9695 33675TIP3 OH257598 10.581 0.022 0.329 0.1939 0.0527 -0.6949 33675TIP3 H157599 10.495 -0.021 0.329 0.8216 -1.3088 0.4201 33675TIP3 H257600 10.616 0.005 0.416 1.0971 1.6612 -0.7069 33676TIP3 OH257601 4.930 7.827 1.916 -0.7585 -0.7504 0.0012 33676TIP3 H157602 4.897 7.849 2.003 -0.4611 0.9385 -0.2656 33676TIP3 H257603 4.876 7.753 1.887 -2.3039 0.0229 0.7720 33677TIP3 OH257604 3.459 10.295 13.574 -0.4112 -0.9048 0.2630 33677TIP3 H157605 3.366 10.315 13.584 -0.6191 -1.8859 0.4533 33677TIP3 H257606 3.463 10.242 13.495 -0.1366 -1.5919 0.7290 33678TIP3 OH257607 7.394 5.447 2.459 -0.3359 0.3605 0.1677 33678TIP3 H157608 7.375 5.539 2.475 -0.7009 0.1906 0.7393 33678TIP3 H257609 7.309 5.405 2.450 -0.5151 -0.7521 4.6539 33679TIP3 OH257610 4.935 9.202 10.696 0.0470 -0.1065 0.1624 33679TIP3 H157611 4.954 9.125 10.750 0.3595 0.7587 1.3247 33679TIP3 H257612 4.932 9.168 10.607 -1.2782 -1.7207 0.7646 33680TIP3 OH257613 1.952 8.471 4.172 0.2900 -0.1259 -0.0392 33680TIP3 H157614 1.897 8.453 4.096 0.5641 -0.9558 -0.0484 33680TIP3 H257615 1.891 8.485 4.244 0.0326 0.5245 -0.3774 33681TIP3 OH257616 1.743 6.221 13.213 0.0094 0.0262 -0.1394 33681TIP3 H157617 1.703 6.157 13.155 1.1353 0.3630 -1.3360 33681TIP3 H257618 1.741 6.303 13.163 -0.6858 0.7718 1.0459 33682TIP3 OH257619 8.017 5.225 0.088 0.1641 0.3262 -0.4100 33682TIP3 H157620 8.029 5.259 0.177 -2.7295 1.0695 -0.2223 33682TIP3 H257621 8.013 5.130 0.100 -1.2127 0.4676 0.4361 33683TIP3 OH257622 0.862 11.131 4.032 -0.2669 0.0381 -0.3764 33683TIP3 H157623 0.923 11.149 3.961 -0.3790 0.9382 -0.2489 33683TIP3 H257624 0.901 11.057 4.078 0.7718 0.6497 -0.2491 33684TIP3 OH257625 9.413 4.961 1.016 0.1931 0.2951 -0.1186 33684TIP3 H157626 9.466 4.907 0.958 0.6829 0.8278 -0.1790 33684TIP3 H257627 9.323 4.946 0.987 0.3855 0.0920 -0.6224 33685TIP3 OH257628 7.478 9.480 3.493 0.0454 -0.2991 -0.2190 33685TIP3 H157629 7.561 9.457 3.449 0.5901 0.1178 0.5636 33685TIP3 H257630 7.457 9.402 3.545 0.8783 0.2172 0.9344 33686TIP3 OH257631 7.713 9.316 1.894 0.2455 0.4072 -0.0507 33686TIP3 H157632 7.747 9.228 1.875 0.4622 0.8862 -2.1057 33686TIP3 H257633 7.643 9.329 1.830 0.5936 1.9344 -0.1492 33687TIP3 OH257634 8.977 3.834 3.304 0.2917 0.1517 0.4337 33687TIP3 H157635 9.018 3.766 3.251 -1.4765 -0.8307 0.2379 33687TIP3 H257636 8.926 3.886 3.241 1.4073 1.5220 0.6227 33688TIP3 OH257637 7.202 5.520 2.808 -0.1188 0.0875 0.2415 33688TIP3 H157638 7.207 5.602 2.759 -1.0461 0.3947 0.6262 33688TIP3 H257639 7.226 5.543 2.898 1.3679 -0.4301 -0.0044 33689TIP3 OH257640 10.960 6.626 2.286 -0.6544 -0.1205 -0.8371 33689TIP3 H157641 10.952 6.618 2.381 0.0696 0.5606 -0.7026 33689TIP3 H257642 11.043 6.672 2.273 -0.1365 -1.2727 -1.8435 33690TIP3 OH257643 2.599 10.818 3.670 0.2205 0.2862 0.8104 33690TIP3 H157644 2.591 10.730 3.708 2.0388 0.3349 1.3954 33690TIP3 H257645 2.511 10.838 3.637 0.1943 -2.6916 -1.3894 33691TIP3 OH257646 9.040 9.302 11.587 -0.0496 -0.4127 0.6444 33691TIP3 H157647 8.994 9.296 11.503 -0.4067 -1.2675 0.8933 33691TIP3 H257648 9.133 9.297 11.563 0.0100 2.0479 0.0735 33692TIP3 OH257649 10.974 5.518 4.224 0.1240 0.1283 -0.1347 33692TIP3 H157650 10.882 5.527 4.249 -0.1819 1.7197 -1.6951 33692TIP3 H257651 10.985 5.425 4.207 -0.6135 -0.4338 2.0466 33693TIP3 OH257652 0.512 6.003 2.634 -0.2903 -0.5722 0.1313 33693TIP3 H157653 0.467 6.043 2.709 -0.6598 1.6086 -1.1417 33693TIP3 H257654 0.595 6.051 2.629 0.7966 -2.3403 0.5181 33694TIP3 OH257655 9.381 10.468 13.021 0.4031 0.0423 0.2225 33694TIP3 H157656 9.303 10.417 12.999 0.5211 0.1334 -0.4204 33694TIP3 H257657 9.352 10.528 13.089 -0.0680 0.0260 0.0386 33695TIP3 OH257658 3.222 4.232 11.924 1.1578 -0.0484 0.2551 33695TIP3 H157659 3.222 4.227 12.020 0.8691 -0.9842 0.2153 33695TIP3 H257660 3.312 4.257 11.902 1.0715 0.7732 0.7889 33696TIP3 OH257661 2.358 10.350 11.527 -0.1796 0.4786 0.1901 33696TIP3 H157662 2.311 10.433 11.538 2.5219 2.0549 0.7568 33696TIP3 H257663 2.349 10.329 11.434 -0.8909 1.4141 0.0338 33697TIP3 OH257664 4.898 4.107 13.116 0.0768 0.5095 0.2970 33697TIP3 H157665 4.873 4.018 13.092 -0.4087 1.1652 -1.8779 33697TIP3 H257666 4.895 4.108 13.211 -2.5755 -1.0777 0.3296 33698TIP3 OH257667 11.045 0.215 2.065 0.2011 -0.4280 -0.0799 33698TIP3 H157668 11.062 0.275 1.992 1.1993 0.6145 0.9802 33698TIP3 H257669 11.093 0.135 2.042 1.0942 0.1440 -0.2444 33699TIP3 OH257670 0.857 5.908 1.978 -0.2365 0.1373 -0.0124 33699TIP3 H157671 0.845 6.000 1.958 -3.2357 -0.0670 0.2627 33699TIP3 H257672 0.887 5.907 2.069 0.9422 0.8381 -0.3825 33700TIP3 OH257673 10.693 9.817 10.515 -0.2477 0.2477 0.2253 33700TIP3 H157674 10.712 9.905 10.546 0.8395 -0.3641 1.4044 33700TIP3 H257675 10.766 9.795 10.457 -2.1618 1.3078 -2.8760 33701TIP3 OH257676 9.885 3.829 11.566 0.2893 0.1010 -0.1106 33701TIP3 H157677 9.831 3.755 11.540 -0.5866 0.9283 -0.7312 33701TIP3 H257678 9.823 3.891 11.605 1.0000 0.5217 0.3671 33702TIP3 OH257679 5.281 5.186 1.747 -0.0126 -0.2451 0.0654 33702TIP3 H157680 5.265 5.161 1.837 0.0217 -1.7435 -0.3286 33702TIP3 H257681 5.300 5.280 1.751 -3.9602 0.6896 1.1321 33703TIP3 OH257682 2.274 0.409 10.681 -0.2779 0.0145 0.2023 33703TIP3 H157683 2.300 0.355 10.756 -0.9938 1.0225 1.2147 33703TIP3 H257684 2.354 0.420 10.630 1.1169 2.0372 2.5849 33704TIP3 OH257685 10.940 8.303 2.577 0.2797 0.4520 0.0694 33704TIP3 H157686 11.014 8.282 2.634 -1.3724 0.2298 2.2506 33704TIP3 H257687 10.917 8.220 2.535 0.3654 0.1911 0.5299 33705TIP3 OH257688 8.156 1.238 2.228 0.2684 -0.9662 -0.6001 33705TIP3 H157689 8.144 1.206 2.139 -1.2224 3.5852 -2.2955 33705TIP3 H257690 8.208 1.317 2.219 -1.3545 0.6248 2.2713 33706TIP3 OH257691 8.730 4.325 1.734 0.6675 -0.2575 1.0109 33706TIP3 H157692 8.723 4.231 1.750 -1.5098 -0.2887 0.2237 33706TIP3 H257693 8.678 4.340 1.656 -0.0289 1.7696 1.7873 33707TIP3 OH257694 0.406 7.455 8.977 -0.4468 -0.5797 0.4685 33707TIP3 H157695 0.379 7.460 8.885 -0.8080 -0.6826 0.5680 33707TIP3 H257696 0.391 7.542 9.011 -0.9384 -0.7178 0.6026 33708TIP3 OH257697 4.446 0.987 13.503 0.9468 0.6122 -0.1134 33708TIP3 H157698 4.480 0.898 13.489 -0.4252 0.1431 -0.5812 33708TIP3 H257699 4.459 1.004 13.596 0.5732 -0.3548 0.1192 33709TIP3 OH257700 2.349 0.856 0.017 0.5202 -0.3134 -0.4357 33709TIP3 H157701 2.313 0.768 0.030 -1.0260 0.1864 -1.1832 33709TIP3 H257702 2.306 0.910 0.083 2.7691 -0.4007 1.2064 33710TIP3 OH257703 5.060 11.180 1.712 0.5112 -0.4972 0.3849 33710TIP3 H157704 4.996 11.202 1.780 0.2082 -0.1773 -0.0066 33710TIP3 H257705 5.025 11.101 1.671 0.7350 -0.7375 0.6516 33711TIP3 OH257706 4.496 2.795 4.132 0.0435 -0.2866 0.2412 33711TIP3 H157707 4.467 2.705 4.114 -0.8689 -0.2344 1.2885 33711TIP3 H257708 4.589 2.796 4.108 0.1188 -1.5690 0.4017 33712TIP3 OH257709 10.977 8.010 2.228 0.6016 0.7700 0.1584 33712TIP3 H157710 10.949 7.928 2.269 -1.4998 2.0861 1.5380 33712TIP3 H257711 10.986 7.988 2.135 -0.8468 -0.8229 0.3488 33713TIP3 OH257712 9.953 0.342 2.596 0.2969 0.0126 -0.3614 33713TIP3 H157713 10.047 0.355 2.609 0.1100 0.1733 0.9808 33713TIP3 H257714 9.911 0.403 2.657 -0.6939 0.1954 -1.1879 33714TIP3 OH257715 1.427 0.222 3.567 0.2295 -0.2381 -0.1718 33714TIP3 H157716 1.520 0.212 3.546 0.3837 -2.3103 1.2369 33714TIP3 H257717 1.383 0.164 3.505 -0.2160 1.0889 -1.1465 33715TIP3 OH257718 2.188 10.781 8.986 -0.0648 0.3784 0.0307 33715TIP3 H157719 2.233 10.707 8.945 -2.8168 -0.0293 -2.6554 33715TIP3 H257720 2.174 10.843 8.915 -1.3023 1.6772 1.3379 33716TIP3 OH257721 4.511 5.954 10.246 0.0692 0.8219 0.5548 33716TIP3 H157722 4.540 6.045 10.260 1.9503 0.2160 0.9262 33716TIP3 H257723 4.526 5.938 10.153 2.0285 0.2015 0.9300 33717TIP3 OH257724 8.343 11.295 2.001 -0.4607 -0.4015 -0.3099 33717TIP3 H157725 8.367 11.209 1.967 0.3464 -1.5840 2.8351 33717TIP3 H257726 8.280 11.276 2.071 -1.1349 1.6831 -0.2837 33718TIP3 OH257727 0.222 7.199 0.884 0.3411 -0.7455 0.0993 33718TIP3 H157728 0.274 7.136 0.834 0.4339 -0.6857 0.1222 33718TIP3 H257729 0.225 7.167 0.974 2.1566 0.4510 0.5119 33719TIP3 OH257730 1.119 0.412 1.377 0.5630 0.0883 -0.5811 33719TIP3 H157731 1.118 0.438 1.284 -0.9493 4.6887 0.4767 33719TIP3 H257732 1.184 0.469 1.417 0.6678 -1.3277 1.3998 33720TIP3 OH257733 6.861 10.933 2.339 -0.2008 0.0670 0.1461 33720TIP3 H157734 6.903 10.918 2.254 -1.8973 0.9011 -0.9182 33720TIP3 H257735 6.780 10.881 2.335 -1.6194 2.1433 0.0922 33721TIP3 OH257736 7.669 6.506 12.198 -0.5233 -0.4421 -0.6524 33721TIP3 H157737 7.587 6.529 12.156 -1.7256 0.2784 1.8823 33721TIP3 H257738 7.643 6.459 12.278 1.5479 -0.6387 -0.0154 33722TIP3 OH257739 7.533 8.290 13.341 0.0516 -0.7253 0.1072 33722TIP3 H157740 7.614 8.284 13.391 0.2035 -1.0778 -0.1713 33722TIP3 H257741 7.500 8.378 13.357 0.6874 -0.4538 -0.0810 33723TIP3 OH257742 11.166 6.153 11.268 0.2471 -0.2456 -0.1244 33723TIP3 H157743 11.154 6.060 11.292 0.7035 -0.4323 -0.6113 33723TIP3 H257744 11.129 6.201 11.342 1.5213 -0.8109 0.9251 33724TIP3 OH257745 10.172 6.976 3.644 0.1281 0.2389 -0.1336 33724TIP3 H157746 10.232 7.046 3.670 -0.3695 0.8919 -0.7253 33724TIP3 H257747 10.192 6.959 3.552 -0.2109 0.0723 -0.1801 33725TIP3 OH257748 2.689 1.064 10.499 -0.1581 -0.2919 -0.4001 33725TIP3 H157749 2.679 1.081 10.593 -0.4426 0.1836 -0.5154 33725TIP3 H257750 2.757 1.123 10.470 -0.0692 -0.4398 -0.4960 33726TIP3 OH257751 4.580 3.267 0.039 -0.4072 0.3472 0.2763 33726TIP3 H157752 4.596 3.361 0.030 -0.5275 0.2713 -0.8630 33726TIP3 H257753 4.660 3.226 0.006 -0.7313 0.0402 -0.1293 33727TIP3 OH257754 11.339 11.138 3.182 0.0313 -0.2618 0.2550 33727TIP3 H157755 11.280 11.064 3.192 -3.1043 2.1242 0.7966 33727TIP3 H257756 11.334 11.160 3.089 0.3336 -0.2190 0.2480 33728TIP3 OH257757 8.980 7.301 10.842 0.5278 -0.6103 0.4829 33728TIP3 H157758 8.903 7.323 10.790 1.0499 -0.6239 -0.3110 33728TIP3 H257759 9.053 7.345 10.797 1.0345 -0.9015 1.0064 33729TIP3 OH257760 1.383 10.376 4.140 -0.0656 -0.2049 -0.2459 33729TIP3 H157761 1.363 10.415 4.225 -1.0933 -0.4210 -0.3770 33729TIP3 H257762 1.304 10.328 4.116 -0.0208 0.3469 -1.5952 33730TIP3 OH257763 10.202 10.925 1.900 0.1224 0.3172 -0.1270 33730TIP3 H157764 10.169 11.010 1.873 1.7164 1.1278 0.3427 33730TIP3 H257765 10.246 10.941 1.983 2.8384 -0.3273 -1.2920 33731TIP3 OH257766 11.384 3.837 0.712 -0.3045 -0.4549 -0.0229 33731TIP3 H157767 11.403 3.767 0.650 -1.4952 -1.4710 0.7163 33731TIP3 H257768 11.354 3.909 0.657 0.3012 -0.7287 -0.7439 33732TIP3 OH257769 0.971 9.331 0.128 0.4499 0.2060 0.1283 33732TIP3 H157770 0.899 9.316 0.066 0.7071 -1.7608 0.2380 33732TIP3 H257771 1.000 9.420 0.111 -1.3533 0.6886 -0.6135 33733TIP3 OH257772 0.613 1.767 1.421 -0.0009 -0.2871 0.3492 33733TIP3 H157773 0.606 1.731 1.333 0.8940 0.9225 -0.2568 33733TIP3 H257774 0.525 1.760 1.458 -0.1163 -1.9014 -0.1879 33734TIP3 OH257775 4.263 1.883 1.258 0.2217 -0.4708 0.4612 33734TIP3 H157776 4.197 1.952 1.267 -0.1637 -0.7521 -0.1812 33734TIP3 H257777 4.226 1.822 1.194 0.8467 -0.9365 0.5358 33735TIP3 OH257778 9.426 8.814 3.319 0.0079 -0.0647 0.0125 33735TIP3 H157779 9.361 8.758 3.362 -0.6410 -0.0475 -0.9102 33735TIP3 H257780 9.381 8.897 3.305 0.2746 0.0021 -0.4923 33736TIP3 OH257781 10.737 3.898 0.288 -0.6263 -0.0209 0.3969 33736TIP3 H157782 10.820 3.889 0.336 0.4087 0.5686 -1.1950 33736TIP3 H257783 10.723 3.813 0.247 -0.2351 0.1987 -0.2002 33737TIP3 OH257784 5.493 9.043 3.573 0.3109 -0.1353 0.3086 33737TIP3 H157785 5.571 9.096 3.588 0.6220 -1.0255 2.0507 33737TIP3 H257786 5.430 9.074 3.638 -0.7737 0.4855 -0.9935 33738TIP3 OH257787 11.541 5.909 1.296 -0.0481 -0.8616 -0.3049 33738TIP3 H157788 11.504 5.962 1.367 1.1473 0.6110 -0.7344 33738TIP3 H257789 11.477 5.839 1.283 -1.3484 0.0754 0.7597 33739TIP3 OH257790 1.203 6.285 0.224 -0.2888 -0.1731 0.1966 33739TIP3 H157791 1.231 6.339 0.298 -1.5382 -0.1030 0.6393 33739TIP3 H257792 1.280 6.279 0.168 -0.0208 1.7770 0.3143 33740TIP3 OH257793 1.799 1.316 11.604 -0.0950 0.0637 -0.0576 33740TIP3 H157794 1.704 1.324 11.614 0.0085 1.0272 0.2550 33740TIP3 H257795 1.833 1.320 11.693 0.1175 -2.7205 0.0755 33741TIP3 OH257796 4.645 2.637 13.282 1.0888 0.3232 0.3297 33741TIP3 H157797 4.556 2.608 13.261 0.5575 -0.3708 3.0987 33741TIP3 H257798 4.701 2.565 13.252 0.3548 -0.7684 1.4531 33742TIP3 OH257799 9.429 0.169 10.282 -0.5112 0.5870 0.1547 33742TIP3 H157800 9.372 0.119 10.224 -0.7893 -0.6860 1.4695 33742TIP3 H257801 9.413 0.260 10.259 -3.0495 0.2741 0.4115 33743TIP3 OH257802 0.337 9.239 0.903 0.8312 0.2802 0.0543 33743TIP3 H157803 0.319 9.227 0.996 -2.1598 -0.4678 -0.5218 33743TIP3 H257804 0.388 9.161 0.878 0.0425 -0.4642 0.7114 33744TIP3 OH257805 2.881 9.534 4.706 -0.5191 0.1466 0.1209 33744TIP3 H157806 2.849 9.588 4.778 0.4900 -1.6504 2.0244 33744TIP3 H257807 2.801 9.496 4.669 -0.9924 0.0053 1.2212 33745TIP3 OH257808 0.451 10.396 1.022 0.1122 -1.0413 0.4797 33745TIP3 H157809 0.433 10.379 0.929 1.6987 0.0324 -0.0755 33745TIP3 H257810 0.496 10.481 1.022 0.5090 -1.2153 2.1948 33746TIP3 OH257811 2.003 0.478 13.431 0.8028 -0.0039 -0.2604 33746TIP3 H157812 2.071 0.510 13.371 0.1882 -0.9135 -1.4912 33746TIP3 H257813 1.960 0.407 13.383 -1.3167 0.8245 0.2759 33747TIP3 OH257814 5.740 7.228 4.153 -0.2821 -0.1466 0.0276 33747TIP3 H157815 5.697 7.144 4.167 -1.2400 0.2209 -0.6502 33747TIP3 H257816 5.833 7.206 4.146 -0.4545 -1.0677 0.5250 33748TIP3 OH257817 6.169 0.455 10.165 0.2372 -0.3328 0.1186 33748TIP3 H157818 6.228 0.381 10.179 1.5653 0.3823 -1.4877 33748TIP3 H257819 6.147 0.485 10.254 1.0659 -1.5521 0.7661 33749TIP3 OH257820 8.109 7.496 1.488 -0.4305 -0.2881 0.2894 33749TIP3 H157821 8.057 7.571 1.518 -0.4784 0.2466 -1.0543 33749TIP3 H257822 8.095 7.494 1.393 1.5541 -0.4689 -0.0406 33750TIP3 OH257823 7.222 0.708 3.591 -0.5912 -0.2515 -1.1315 33750TIP3 H157824 7.130 0.725 3.568 -0.8977 -0.5183 -0.1321 33750TIP3 H257825 7.233 0.615 3.577 -1.4826 -0.9458 2.0009 33751TIP3 OH257826 8.217 4.652 10.907 -0.1491 0.2070 0.4301 33751TIP3 H157827 8.247 4.635 10.997 1.1689 1.8857 0.3765 33751TIP3 H257828 8.261 4.586 10.854 -0.7336 -0.6357 0.9668 33752TIP3 OH257829 0.748 11.016 1.385 0.2880 0.1156 0.8877 33752TIP3 H157830 0.694 11.065 1.323 0.6119 -1.0490 -0.3831 33752TIP3 H257831 0.830 11.000 1.338 1.1439 0.4906 2.1955 33753TIP3 OH257832 2.135 2.242 2.106 0.5219 -0.7130 0.0969 33753TIP3 H157833 2.104 2.329 2.132 1.8957 -0.2856 0.4021 33753TIP3 H257834 2.157 2.199 2.189 1.2171 -0.7996 -0.1222 33754TIP3 OH257835 4.092 7.589 12.922 -0.0353 -0.0777 -0.3481 33754TIP3 H157836 4.169 7.547 12.960 -0.5688 -0.9746 -0.2343 33754TIP3 H257837 4.120 7.615 12.834 -0.0809 -1.9678 -0.9729 33755TIP3 OH257838 1.346 10.575 3.339 -0.0767 -0.8651 -0.2418 33755TIP3 H157839 1.406 10.609 3.405 -0.0337 -0.4849 -0.4703 33755TIP3 H257840 1.380 10.488 3.318 0.5743 -0.5420 -0.5784 33756TIP3 OH257841 8.906 1.264 3.082 0.1285 -0.1710 -0.4295 33756TIP3 H157842 8.834 1.314 3.042 0.0026 0.0182 0.0301 33756TIP3 H257843 8.933 1.317 3.157 -1.3735 -1.7575 1.3220 33757TIP3 OH257844 1.547 10.607 5.783 -0.3155 0.1985 -0.0128 33757TIP3 H157845 1.580 10.662 5.711 -0.9295 -0.6950 -1.0218 33757TIP3 H257846 1.525 10.669 5.852 0.4881 1.0748 -0.5101 33758TIP3 OH257847 3.335 1.479 0.161 -0.6537 -0.2902 0.0179 33758TIP3 H157848 3.290 1.420 0.101 1.3961 -0.8035 -1.0914 33758TIP3 H257849 3.332 1.434 0.246 -2.0742 -0.3525 -0.0378 33759TIP3 OH257850 10.789 11.244 0.054 0.1850 0.3332 -0.2407 33759TIP3 H157851 10.726 11.305 0.017 -0.7304 0.2514 1.0942 33759TIP3 H257852 10.875 11.279 0.031 -0.3478 1.0519 -1.1363 33760TIP3 OH257853 0.141 10.395 1.815 0.0932 -0.5407 0.5963 33760TIP3 H157854 0.132 10.487 1.792 -1.3661 -0.5825 0.9057 33760TIP3 H257855 0.078 10.350 1.759 -0.8203 -1.0676 1.9806 33761TIP3 OH257856 6.776 4.083 11.199 0.5662 -0.0017 -0.4314 33761TIP3 H157857 6.778 4.007 11.142 -1.4071 0.8976 -1.8027 33761TIP3 H257858 6.819 4.152 11.148 0.1711 0.4111 -0.2121 33762TIP3 OH257859 9.887 9.353 2.719 -0.0703 -0.2843 -0.2336 33762TIP3 H157860 9.967 9.387 2.760 -0.4939 1.9028 -1.0929 33762TIP3 H257861 9.915 9.273 2.675 1.1977 -0.6522 1.1542 33763TIP3 OH257862 4.948 9.997 1.271 -0.1525 0.1386 -0.3613 33763TIP3 H157863 4.980 9.907 1.260 -0.4632 0.2078 -2.1460 33763TIP3 H257864 4.952 10.034 1.183 -2.6344 0.9890 -0.1720 33764TIP3 OH257865 8.103 6.709 10.501 0.1539 -0.2057 0.1794 33764TIP3 H157866 8.037 6.657 10.456 0.7142 0.4201 -1.4271 33764TIP3 H257867 8.056 6.787 10.532 -0.2230 -0.6137 0.6406 33765TIP3 OH257868 5.400 1.572 1.452 0.7117 -0.2120 -0.1106 33765TIP3 H157869 5.431 1.538 1.536 -1.7010 -1.2915 0.4363 33765TIP3 H257870 5.307 1.551 1.451 0.6433 -0.1791 -3.0616 33766TIP3 OH257871 0.201 0.600 0.842 0.3629 0.3424 -0.2025 33766TIP3 H157872 0.221 0.539 0.914 -0.4410 -0.0680 -0.3078 33766TIP3 H257873 0.166 0.677 0.886 1.8103 0.9358 -0.0390 33767TIP3 OH257874 10.710 7.721 3.525 -0.0324 -0.3364 -0.5975 33767TIP3 H157875 10.798 7.704 3.557 -0.1258 -2.3044 -1.2578 33767TIP3 H257876 10.654 7.706 3.601 0.1228 -0.0434 -0.4240 33768TIP3 OH257877 0.757 9.409 1.972 -0.0655 0.0363 -0.0819 33768TIP3 H157878 0.685 9.346 1.984 0.6210 -0.6976 0.2193 33768TIP3 H257879 0.744 9.441 1.882 -0.2822 -0.7206 -0.3327 33769TIP3 OH257880 8.672 7.542 3.091 -0.6883 0.3107 0.1584 33769TIP3 H157881 8.697 7.589 3.171 -1.5036 -1.4010 1.4968 33769TIP3 H257882 8.577 7.531 3.099 -0.8006 0.2556 -1.1310 33770TIP3 OH257883 4.555 8.824 8.946 0.4175 -0.7103 0.2602 33770TIP3 H157884 4.584 8.846 8.858 -0.0525 -0.4722 0.1594 33770TIP3 H257885 4.513 8.739 8.937 -1.4957 0.2306 -0.1631 33771TIP3 OH257886 6.736 6.820 13.342 -0.0059 0.1698 -0.1197 33771TIP3 H157887 6.815 6.856 13.381 0.1174 -0.7215 0.4894 33771TIP3 H257888 6.727 6.733 13.381 -2.4296 1.0064 1.4946 33772TIP3 OH257889 0.051 5.908 3.471 -0.9206 0.3602 -0.4668 33772TIP3 H157890 -0.004 5.874 3.542 -0.8040 1.1036 -0.0032 33772TIP3 H257891 0.139 5.908 3.507 -1.1504 3.0310 0.3487 33773TIP3 OH257892 7.093 4.231 13.357 -0.1803 -0.4007 -0.2459 33773TIP3 H157893 7.184 4.251 13.336 0.1435 -2.3897 -0.9261 33773TIP3 H257894 7.066 4.300 13.417 1.8111 0.1570 0.0561 33774TIP3 OH257895 2.792 5.621 3.397 -0.6598 -0.0175 -0.2568 33774TIP3 H157896 2.773 5.668 3.478 0.6530 1.1586 -0.5839 33774TIP3 H257897 2.885 5.596 3.404 -1.1238 -1.9898 -0.4043 33775TIP3 OH257898 0.123 1.128 10.936 0.5196 -0.2191 0.3024 33775TIP3 H157899 0.058 1.066 10.905 0.2924 0.0733 0.1837 33775TIP3 H257900 0.204 1.078 10.942 0.4793 -0.3719 -0.3791 33776TIP3 OH257901 1.132 6.955 10.053 0.1784 0.0889 -0.0002 33776TIP3 H157902 1.058 6.935 9.997 0.5958 -0.2675 -0.4411 33776TIP3 H257903 1.141 7.050 10.049 -0.4233 0.1589 0.2818 33777TIP3 OH257904 9.619 10.449 9.848 -0.0027 -0.4355 -0.3653 33777TIP3 H157905 9.624 10.369 9.899 -0.5407 -0.1968 0.0707 33777TIP3 H257906 9.528 10.452 9.817 -1.0332 1.7290 2.4889 33778TIP3 OH257907 10.247 0.647 4.685 0.1358 -0.3190 0.1294 33778TIP3 H157908 10.241 0.562 4.641 0.8916 -0.1217 -0.3815 33778TIP3 H257909 10.336 0.648 4.721 0.4342 0.6093 -0.6126 33779TIP3 OH257910 10.064 0.411 12.719 0.0529 -0.2427 0.2807 33779TIP3 H157911 10.129 0.481 12.730 0.7835 -0.6881 -1.0357 33779TIP3 H257912 9.980 0.457 12.715 0.5101 0.5556 -0.4474 33780TIP3 OH257913 5.045 9.610 0.608 0.3578 0.7582 -0.0111 33780TIP3 H157914 5.070 9.593 0.699 0.7321 0.3790 -0.1837 33780TIP3 H257915 4.950 9.597 0.607 0.5517 -0.8947 -0.0237 33781TIP3 OH257916 0.264 6.536 9.927 0.3207 0.2753 0.3476 33781TIP3 H157917 0.179 6.493 9.912 0.9659 -0.9937 0.2036 33781TIP3 H257918 0.322 6.496 9.862 0.8528 1.7333 -0.1168 33782TIP3 OH257919 10.969 1.716 12.695 0.0600 0.1635 0.4595 33782TIP3 H157920 10.941 1.785 12.755 -0.2160 -0.3673 0.9503 33782TIP3 H257921 10.895 1.705 12.635 -0.3478 -0.4815 1.0776 33783TIP3 OH257922 3.033 10.524 10.390 0.1408 -0.0903 -0.2902 33783TIP3 H157923 3.082 10.445 10.415 0.4908 0.5347 1.0605 33783TIP3 H257924 3.071 10.594 10.442 0.0471 1.0619 -1.7166 33784TIP3 OH257925 2.756 5.479 4.044 0.0067 -0.1849 0.3503 33784TIP3 H157926 2.811 5.416 4.091 1.8500 0.6900 -0.5289 33784TIP3 H257927 2.732 5.435 3.962 1.0297 0.1053 -0.1207 33785TIP3 OH257928 9.185 5.935 13.123 -0.4632 -0.4420 0.2530 33785TIP3 H157929 9.139 5.933 13.040 -0.7853 3.3236 0.1341 33785TIP3 H257930 9.117 5.951 13.188 0.1537 0.9642 0.6099 33786TIP3 OH257931 4.408 10.802 1.074 0.1062 -0.4489 -0.3303 33786TIP3 H157932 4.323 10.759 1.077 0.0681 -0.3393 1.2151 33786TIP3 H257933 4.433 10.800 0.982 -2.5244 1.4357 -1.1984 33787TIP3 OH257934 7.934 7.177 3.644 -0.1896 -0.1733 -0.9036 33787TIP3 H157935 7.842 7.177 3.617 -0.5598 1.0995 0.2657 33787TIP3 H257936 7.982 7.205 3.566 -0.9438 0.5639 -1.1226 33788TIP3 OH257937 5.198 8.214 12.307 -0.9083 0.3225 -0.0139 33788TIP3 H157938 5.232 8.235 12.394 -2.6687 0.7866 0.6018 33788TIP3 H257939 5.234 8.127 12.288 -2.1469 -0.7574 2.1221 33789TIP3 OH257940 3.702 5.810 0.173 0.3195 -0.1445 -0.3952 33789TIP3 H157941 3.680 5.902 0.155 2.9150 0.8211 0.8271 33789TIP3 H257942 3.754 5.783 0.097 -0.4530 -0.6425 -0.7603 33790TIP3 OH257943 10.460 10.581 4.066 -0.1240 0.4962 -0.2951 33790TIP3 H157944 10.473 10.491 4.035 0.5085 0.4291 0.1499 33790TIP3 H257945 10.443 10.573 4.159 1.8633 0.9530 0.1453 33791TIP3 OH257946 6.444 5.695 4.008 0.2535 -0.3673 -0.0147 33791TIP3 H157947 6.512 5.638 4.044 2.0273 0.7940 -1.3538 33791TIP3 H257948 6.485 5.734 3.930 -2.6090 -1.0852 -2.0358 33792TIP3 OH257949 8.661 11.289 2.794 1.1778 0.9280 -0.1266 33792TIP3 H157950 8.698 11.201 2.797 0.3455 0.6030 1.6214 33792TIP3 H257951 8.583 11.279 2.739 1.2923 0.6707 -0.2482 33793TIP3 OH257952 2.236 2.422 3.402 -0.2698 0.2021 -0.2654 33793TIP3 H157953 2.326 2.449 3.385 -0.6184 0.2001 -2.2989 33793TIP3 H257954 2.193 2.501 3.436 -0.0415 0.8643 -1.4500 33794TIP3 OH257955 1.316 11.380 4.078 0.1196 -0.2468 -0.1237 33794TIP3 H157956 1.269 11.408 4.000 -0.4690 0.0258 0.3157 33794TIP3 H257957 1.290 11.443 4.145 0.9854 -0.2003 0.1740 33795TIP3 OH257958 0.463 1.213 1.844 -0.1521 0.1289 0.8897 33795TIP3 H157959 0.539 1.236 1.791 0.4496 -1.1565 1.1441 33795TIP3 H257960 0.392 1.266 1.809 0.7575 1.0259 0.3506 33796TIP3 OH257961 10.763 2.209 2.954 0.6068 0.0021 -0.1130 33796TIP3 H157962 10.822 2.159 2.899 -1.7178 -4.3744 0.9035 33796TIP3 H257963 10.799 2.200 3.042 -0.0435 -0.2949 0.1321 33797TIP3 OH257964 10.215 7.516 1.735 0.1309 -0.7476 0.1256 33797TIP3 H157965 10.288 7.460 1.759 0.8279 0.6087 1.3594 33797TIP3 H257966 10.140 7.479 1.782 1.0306 0.5347 2.8081 33798TIP3 OH257967 0.767 10.915 0.453 -0.0142 0.2151 0.0357 33798TIP3 H157968 0.730 10.896 0.539 0.8583 0.7120 0.5339 33798TIP3 H257969 0.818 10.838 0.431 1.5885 0.9662 0.9892 33799TIP3 OH257970 10.507 8.196 1.815 -0.2007 0.3337 -0.8423 33799TIP3 H157971 10.411 8.197 1.821 -0.2055 -0.7766 -0.5681 33799TIP3 H257972 10.536 8.257 1.882 -0.7251 1.4639 -1.5955 33800TIP3 OH257973 4.224 1.163 4.367 -0.7248 -0.1755 -0.7068 33800TIP3 H157974 4.144 1.150 4.417 -0.7374 -1.5692 -1.0498 33800TIP3 H257975 4.247 1.255 4.381 0.0830 -0.7782 3.0777 33801TIP3 OH257976 7.012 3.619 12.609 -0.6258 0.2971 0.2014 33801TIP3 H157977 7.075 3.547 12.600 -1.4271 -0.7714 2.3837 33801TIP3 H257978 7.065 3.698 12.598 0.4375 -0.5740 -1.3789 33802TIP3 OH257979 5.180 7.192 4.999 -0.3672 -0.1546 0.1716 33802TIP3 H157980 5.185 7.255 5.071 -0.4077 1.6435 -1.3276 33802TIP3 H257981 5.100 7.142 5.015 -1.1941 1.2539 0.5756 33803TIP3 OH257982 2.940 9.515 2.967 0.5118 0.2299 -0.0870 33803TIP3 H157983 2.899 9.511 2.881 0.4579 0.6786 -0.0822 33803TIP3 H257984 2.868 9.536 3.027 1.0391 2.9937 -0.3170 33804TIP3 OH257985 10.527 2.354 11.201 -0.4269 -0.5464 0.0051 33804TIP3 H157986 10.464 2.323 11.267 -0.6153 -0.4485 -0.1303 33804TIP3 H257987 10.607 2.305 11.221 -0.3371 -0.1677 0.6102 33805TIP3 OH257988 1.791 10.263 4.603 0.1336 0.4490 -0.1820 33805TIP3 H157989 1.741 10.332 4.560 0.7456 -0.0831 -1.8179 33805TIP3 H257990 1.879 10.271 4.567 0.6938 -0.0173 1.0156 33806TIP3 OH257991 0.643 5.184 3.750 -0.0320 0.1550 -0.2973 33806TIP3 H157992 0.666 5.152 3.663 0.6312 -2.0823 0.6379 33806TIP3 H257993 0.548 5.176 3.755 0.1391 -2.1564 0.0305 33807TIP3 OH257994 11.108 10.599 12.506 0.0599 0.2618 0.2035 33807TIP3 H157995 11.174 10.618 12.439 0.6162 0.1572 0.7068 33807TIP3 H257996 11.154 10.612 12.589 -0.6240 0.4087 0.5669 33808TIP3 OH257997 4.324 0.133 2.338 -0.3786 0.1671 -0.0438 33808TIP3 H157998 4.289 0.134 2.249 0.7877 0.1895 -0.5265 33808TIP3 H257999 4.263 0.186 2.389 -1.3738 -0.3225 -0.6978 33809TIP3 OH258000 6.632 11.491 4.608 0.4523 -0.5906 -0.3931 33809TIP3 H158001 6.569 11.442 4.660 -0.8943 -0.9911 -2.2861 33809TIP3 H258002 6.607 11.582 4.619 -0.4415 -0.7455 -1.0961 33810TIP3 OH258003 7.754 0.149 8.894 0.2334 0.8885 0.0538 33810TIP3 H158004 7.773 0.241 8.913 1.1357 0.4385 1.4837 33810TIP3 H258005 7.772 0.104 8.977 0.9903 -0.7479 -0.9733 33811TIP3 OH258006 4.142 8.111 2.755 -0.0237 -0.3588 0.0013 33811TIP3 H158007 4.163 8.176 2.822 -1.2543 -0.3554 0.4104 33811TIP3 H258008 4.191 8.033 2.781 -0.6927 -0.4415 1.0586 33812TIP3 OH258009 1.613 8.815 4.052 -0.1634 -0.1151 -0.3327 33812TIP3 H158010 1.554 8.801 4.126 -0.8702 0.4794 -0.7651 33812TIP3 H258011 1.582 8.755 3.984 -0.4913 0.4343 -0.6775 33813TIP3 OH258012 3.152 10.413 11.313 0.4615 0.3305 -0.3186 33813TIP3 H158013 3.213 10.350 11.273 -0.5104 0.5971 -2.3423 33813TIP3 H258014 3.071 10.363 11.324 -0.0419 0.9561 -1.0950 33814TIP3 OH258015 8.997 9.411 10.952 0.3784 0.3435 0.2838 33814TIP3 H158016 8.964 9.477 11.013 -3.2607 0.8026 -1.8754 33814TIP3 H258017 8.964 9.328 10.986 1.2432 0.1448 0.6722 33815TIP3 OH258018 1.233 4.081 4.894 0.1751 0.4058 0.5266 33815TIP3 H158019 1.199 3.994 4.873 0.7706 0.2474 0.1926 33815TIP3 H258020 1.156 4.133 4.916 -0.2198 -0.0995 0.3428 33816TIP3 OH258021 8.777 6.623 10.633 0.1934 0.1660 0.1817 33816TIP3 H158022 8.736 6.657 10.713 -1.2813 -0.8234 -0.0950 33816TIP3 H258023 8.716 6.648 10.563 1.3040 0.7401 -0.5966 33817TIP3 OH258024 2.188 10.170 13.244 -0.2426 0.1260 -0.5280 33817TIP3 H158025 2.231 10.110 13.183 -1.7450 0.3731 -1.9184 33817TIP3 H258026 2.110 10.122 13.273 -1.1236 1.1225 -1.1709 33818TIP3 OH258027 4.637 6.277 11.019 -0.4123 0.5414 0.1949 33818TIP3 H158028 4.553 6.320 11.003 -0.5764 0.4490 0.7829 33818TIP3 H258029 4.677 6.268 10.933 -0.4982 1.6295 0.0314 33819TIP3 OH258030 7.126 5.734 2.341 0.0173 0.0981 -0.0880 33819TIP3 H158031 7.104 5.807 2.398 0.3722 0.7816 -0.8174 33819TIP3 H258032 7.219 5.744 2.322 -0.1822 0.1551 -1.1433 33820TIP3 OH258033 7.963 5.346 11.290 -0.2898 0.0670 0.1381 33820TIP3 H158034 7.876 5.322 11.258 0.2162 1.0614 -2.1901 33820TIP3 H258035 8.004 5.262 11.311 -2.0513 -0.3828 2.1488 33821TIP3 OH258036 9.556 7.692 2.996 -0.1978 -0.1366 0.5676 33821TIP3 H158037 9.493 7.759 2.968 -0.5771 -0.5549 0.4038 33821TIP3 H258038 9.516 7.609 2.969 -0.2574 -0.5136 1.7595 33822TIP3 OH258039 1.062 3.831 3.569 0.5878 -0.2460 0.1513 33822TIP3 H158040 1.055 3.737 3.555 0.4919 -0.1832 -0.2255 33822TIP3 H258041 1.004 3.870 3.503 1.4857 0.1243 -0.4272 33823TIP3 OH258042 6.058 3.954 0.629 -0.2476 0.0053 0.3832 33823TIP3 H158043 6.091 3.915 0.548 -0.1522 -0.5080 0.6610 33823TIP3 H258044 6.091 4.044 0.628 0.7459 -0.3455 0.4149 33824TIP3 OH258045 0.715 8.896 13.330 0.4600 -0.0064 -0.0303 33824TIP3 H158046 0.761 8.851 13.259 1.4271 2.1036 -0.8324 33824TIP3 H258047 0.733 8.989 13.315 -2.5027 0.7924 0.7888 33825TIP3 OH258048 4.976 4.415 3.834 -0.1307 -0.2112 0.0853 33825TIP3 H158049 4.971 4.510 3.821 0.2178 0.0413 1.6220 33825TIP3 H258050 5.038 4.386 3.766 0.4820 0.8009 0.1773 33826TIP3 OH258051 0.650 4.727 1.226 0.6972 0.5494 1.1781 33826TIP3 H158052 0.730 4.770 1.194 0.0178 -0.5617 -2.5397 33826TIP3 H258053 0.674 4.634 1.231 -0.2382 0.2306 0.2016 33827TIP3 OH258054 11.422 2.813 4.478 0.4002 -0.5351 0.2751 33827TIP3 H158055 11.512 2.784 4.463 -0.0390 -3.3961 2.3504 33827TIP3 H258056 11.403 2.787 4.568 -2.6919 -0.5085 -0.2733 33828TIP3 OH258057 7.250 7.969 3.339 1.0234 0.1207 0.0186 33828TIP3 H158058 7.164 8.011 3.331 0.7204 -0.4409 0.2767 33828TIP3 H258059 7.311 8.042 3.351 0.4985 0.4888 0.5282 33829TIP3 OH258060 9.886 4.398 0.784 0.2719 -0.7489 -0.2760 33829TIP3 H158061 9.892 4.340 0.860 -1.3709 -0.6233 0.0005 33829TIP3 H258062 9.864 4.341 0.711 1.3440 -0.8022 -0.5716 33830TIP3 OH258063 2.863 3.510 1.186 -0.1780 0.1347 0.7003 33830TIP3 H158064 2.880 3.604 1.179 -1.2870 0.3306 0.3998 33830TIP3 H258065 2.787 3.495 1.130 0.3682 -1.0684 0.2293 33831TIP3 OH258066 9.925 3.351 4.429 0.7872 -0.0687 0.4612 33831TIP3 H158067 9.931 3.369 4.523 -0.4708 -1.5015 0.8603 33831TIP3 H258068 9.980 3.417 4.388 1.6694 0.3526 2.2350 33832TIP3 OH258069 3.872 5.380 1.928 -0.4297 -0.2848 0.6303 33832TIP3 H158070 3.914 5.466 1.919 0.9080 -1.0565 -1.1586 33832TIP3 H258071 3.945 5.319 1.937 -0.9545 -1.7602 -3.1502 33833TIP3 OH258072 0.809 4.810 0.667 0.1325 0.2610 -0.2751 33833TIP3 H158073 0.738 4.810 0.732 1.5145 0.4931 1.2906 33833TIP3 H258074 0.819 4.902 0.643 -0.9747 0.0749 -1.5295 33834TIP3 OH258075 7.951 6.490 12.743 0.2333 0.1176 0.4639 33834TIP3 H158076 8.013 6.466 12.812 -1.5314 0.3697 2.2267 33834TIP3 H258077 7.900 6.410 12.728 -1.1342 0.7655 1.4229 33835TIP3 OH258078 1.806 2.070 3.822 0.1431 -0.0537 -0.4721 33835TIP3 H158079 1.854 2.147 3.792 1.4914 1.0313 3.7984 33835TIP3 H258080 1.852 1.996 3.780 2.4320 1.2114 -0.3858 33836TIP3 OH258081 1.394 8.590 11.052 0.5560 -0.0726 0.1049 33836TIP3 H158082 1.377 8.672 11.098 -2.2654 0.1710 -1.1798 33836TIP3 H258083 1.340 8.525 11.097 -0.1505 -0.3889 -1.1478 33837TIP3 OH258084 9.508 0.526 11.150 -0.0939 0.2275 -0.1161 33837TIP3 H158085 9.480 0.612 11.119 0.1589 0.4988 0.3935 33837TIP3 H258086 9.600 0.520 11.124 -0.3972 -0.3395 -1.0990 33838TIP3 OH258087 4.527 11.399 8.954 -0.0844 -0.2098 0.0297 33838TIP3 H158088 4.477 11.317 8.957 0.3485 -0.4718 0.2579 33838TIP3 H258089 4.618 11.372 8.967 0.1468 0.2384 -0.6108 33839TIP3 OH258090 8.737 10.361 0.669 -0.2807 -0.1865 0.6334 33839TIP3 H158091 8.667 10.426 0.658 -1.7935 -2.0833 -2.4258 33839TIP3 H258092 8.817 10.407 0.643 -0.7308 1.3287 1.7727 33840TIP3 OH258093 4.077 4.880 4.362 0.2577 0.0426 0.3103 33840TIP3 H158094 4.076 4.972 4.339 1.8042 0.0146 0.0367 33840TIP3 H258095 4.167 4.862 4.389 0.4566 -1.7922 -1.3436 33841TIP3 OH258096 8.353 7.729 2.245 0.2587 -0.7457 0.2207 33841TIP3 H158097 8.296 7.773 2.182 0.7039 -0.1673 0.2186 33841TIP3 H258098 8.430 7.785 2.252 0.5150 -1.1520 0.7688 33842TIP3 OH258099 1.441 9.270 2.428 0.3145 0.5039 0.0102 33842TIP3 H158100 1.521 9.313 2.397 0.5309 -0.5005 -0.8697 33842TIP3 H258101 1.455 9.258 2.522 2.1863 -1.6513 -0.4616 33843TIP3 OH258102 5.114 4.786 3.322 -0.4293 -0.2167 -0.2540 33843TIP3 H158103 5.203 4.814 3.343 -0.0222 -1.9763 0.4934 33843TIP3 H258104 5.059 4.832 3.385 0.0905 -0.2073 0.1992 33844TIP3 OH258105 3.307 8.812 9.458 0.7088 -0.1242 -0.3545 33844TIP3 H158106 3.287 8.871 9.386 2.6788 -1.0462 -1.7601 33844TIP3 H258107 3.350 8.868 9.523 0.4295 0.4231 -0.6352 33845TIP3 OH258108 7.227 0.486 9.747 0.7186 -0.5928 -0.4747 33845TIP3 H158109 7.167 0.539 9.799 0.7789 0.3267 -1.3004 33845TIP3 H258110 7.170 0.428 9.697 0.6749 -1.7304 0.8334 33846TIP3 OH258111 0.061 9.148 9.490 -0.0342 -0.3949 -0.6663 33846TIP3 H158112 0.143 9.117 9.453 -0.2651 -0.0474 -1.4805 33846TIP3 H258113 -0.002 9.141 9.419 0.0696 2.6859 -1.1817 33847TIP3 OH258114 2.496 10.199 12.702 -0.5964 -0.0221 -0.1377 33847TIP3 H158115 2.424 10.252 12.668 -1.1664 1.2969 2.7599 33847TIP3 H258116 2.454 10.131 12.754 0.2104 -0.4296 0.0012 33848TIP3 OH258117 1.814 7.730 1.959 -0.0472 -0.2588 -0.7472 33848TIP3 H158118 1.860 7.782 2.025 0.1495 -0.2985 -0.8513 33848TIP3 H258119 1.838 7.770 1.876 -0.1450 -0.3244 -0.8079 33849TIP3 OH258120 2.074 6.570 11.287 -0.5738 0.0513 0.3689 33849TIP3 H158121 2.002 6.546 11.346 -2.3627 0.1779 -1.6617 33849TIP3 H258122 2.087 6.493 11.232 1.3612 -0.2195 1.1294 33850TIP3 OH258123 0.374 10.804 1.666 -0.3262 -0.0277 -0.1265 33850TIP3 H158124 0.313 10.839 1.601 -0.9517 -0.6746 0.1049 33850TIP3 H258125 0.407 10.724 1.626 -0.3344 -0.1653 0.1416 33851TIP3 OH258126 1.505 8.582 8.994 0.7041 -0.0166 -0.2852 33851TIP3 H158127 1.485 8.665 9.038 -2.1566 -0.3680 -0.6767 33851TIP3 H258128 1.524 8.607 8.903 -1.8277 0.2029 -0.8310 33852TIP3 OH258129 4.045 7.717 12.023 -0.0097 0.1208 -0.0832 33852TIP3 H158130 3.991 7.660 12.078 1.0396 0.2652 1.1192 33852TIP3 H258131 4.042 7.802 12.065 -0.4914 0.6564 -1.1524 33853TIP3 OH258132 6.896 8.816 12.438 0.8407 0.0528 0.1018 33853TIP3 H158133 6.874 8.899 12.480 2.3605 0.1840 0.7365 33853TIP3 H258134 6.916 8.757 12.511 -3.9739 -2.1987 -0.0493 33854TIP3 OH258135 6.353 10.860 10.103 -0.1279 -0.4362 0.4017 33854TIP3 H158136 6.414 10.787 10.107 -0.2017 -0.5589 -0.4465 33854TIP3 H258137 6.267 10.820 10.116 -0.0750 -0.3375 1.0693 33855TIP3 OH258138 5.077 7.832 1.208 0.0528 0.0613 0.1943 33855TIP3 H158139 5.016 7.823 1.282 1.1140 1.4154 1.3022 33855TIP3 H258140 5.022 7.824 1.130 -1.4965 0.8161 1.1569 33856TIP3 OH258141 9.362 7.468 1.510 -0.2783 0.1580 0.2434 33856TIP3 H158142 9.350 7.378 1.541 -2.2662 0.0831 -0.6512 33856TIP3 H258143 9.399 7.514 1.586 0.3553 -1.2800 0.8508 33857TIP3 OH258144 2.762 2.540 4.862 -0.0299 -0.2389 -0.5930 33857TIP3 H158145 2.838 2.593 4.886 -0.3304 -0.2377 0.3994 33857TIP3 H258146 2.787 2.451 4.886 -1.2779 0.0742 2.2353 33858TIP3 OH258147 1.612 2.394 10.009 0.6125 0.5132 -0.7954 33858TIP3 H158148 1.573 2.351 10.086 -1.6037 2.1215 -0.9174 33858TIP3 H258149 1.699 2.420 10.038 1.4428 -2.4801 -0.2108 33859TIP3 OH258150 8.827 8.330 10.632 0.4452 -0.2121 -0.5810 33859TIP3 H158151 8.733 8.338 10.622 0.4015 1.2685 0.6147 33859TIP3 H258152 8.864 8.385 10.563 0.5008 -1.7001 -1.7922 33860TIP3 OH258153 5.334 6.868 1.735 0.1469 0.6154 -0.1619 33860TIP3 H158154 5.367 6.952 1.766 -1.0292 0.6976 0.9476 33860TIP3 H258155 5.257 6.890 1.682 -1.3911 0.1852 1.7882 33861TIP3 OH258156 2.493 4.618 1.731 0.5239 -0.4950 0.5116 33861TIP3 H158157 2.504 4.610 1.637 0.1521 1.3257 0.2751 33861TIP3 H258158 2.444 4.540 1.756 -0.7101 -0.2708 -1.0536 33862TIP3 OH258159 5.857 9.757 1.596 -0.6643 -0.1842 0.9998 33862TIP3 H158160 5.947 9.765 1.629 -0.8008 0.1724 1.2948 33862TIP3 H258161 5.812 9.707 1.664 -0.3606 -1.5938 0.2080 33863TIP3 OH258162 1.261 4.041 12.307 0.1846 0.3392 -0.0845 33863TIP3 H158163 1.189 4.002 12.258 -0.7064 0.6324 0.9645 33863TIP3 H258164 1.289 4.115 12.253 1.5356 -1.3314 -1.8382 33864TIP3 OH258165 9.425 2.385 1.497 -0.1608 -0.3954 0.4870 33864TIP3 H158166 9.389 2.417 1.580 -0.0798 -1.0824 0.7909 33864TIP3 H258167 9.506 2.341 1.521 -0.8461 -1.8482 0.2336 33865TIP3 OH258168 8.035 3.869 0.715 -0.2335 -0.1086 0.2619 33865TIP3 H158169 7.989 3.857 0.798 -0.2996 0.2078 0.2704 33865TIP3 H258170 7.965 3.879 0.650 -0.2587 -2.8542 -0.2417 33866TIP3 OH258171 7.950 5.641 3.879 -0.0277 0.3822 -0.0177 33866TIP3 H158172 7.924 5.604 3.794 0.3111 1.1239 -0.4551 33866TIP3 H258173 7.889 5.713 3.894 0.5453 0.9034 -0.1294 33867TIP3 OH258174 2.471 1.154 2.349 0.5922 1.0270 -0.3432 33867TIP3 H158175 2.411 1.206 2.295 0.5725 1.3641 -0.0053 33867TIP3 H258176 2.514 1.219 2.406 3.0055 1.1340 -2.1493 33868TIP3 OH258177 10.551 2.077 1.840 0.4561 0.2551 0.1923 33868TIP3 H158178 10.619 2.138 1.868 0.0592 0.2780 1.1365 33868TIP3 H258179 10.471 2.130 1.837 -0.0097 -0.3240 1.5936 33869TIP3 OH258180 9.995 7.820 1.180 0.2564 -0.8057 0.0881 33869TIP3 H158181 10.082 7.852 1.206 -0.2339 0.0243 0.7371 33869TIP3 H258182 9.953 7.894 1.137 -0.2574 -1.1091 0.0519 33870TIP3 OH258183 1.353 2.631 5.040 0.1919 0.1351 -0.6751 33870TIP3 H158184 1.431 2.630 4.983 1.3407 -0.8980 0.8293 33870TIP3 H258185 1.386 2.660 5.125 -1.4400 1.4113 -0.4285 33871TIP3 OH258186 10.355 8.749 9.111 -0.2682 -0.3516 0.0546 33871TIP3 H158187 10.284 8.800 9.150 0.1288 0.8784 -0.7701 33871TIP3 H258188 10.312 8.671 9.075 -1.7828 1.7028 -3.0421 33872TIP3 OH258189 6.205 8.634 1.054 -0.6671 -0.2922 0.0397 33872TIP3 H158190 6.153 8.597 1.125 -0.4201 0.4924 0.6406 33872TIP3 H258191 6.141 8.663 0.989 -0.9253 -0.2424 0.3186 33873TIP3 OH258192 2.147 7.441 0.625 -0.6893 0.6606 -0.0741 33873TIP3 H158193 2.201 7.406 0.695 -0.1574 2.1039 0.2836 33873TIP3 H258194 2.110 7.521 0.662 0.7547 2.2544 -1.8515 33874TIP3 OH258195 2.134 8.372 11.917 0.3393 0.2716 -0.1138 33874TIP3 H158196 2.228 8.357 11.920 0.2536 -0.1357 1.0444 33874TIP3 H258197 2.112 8.369 11.824 1.1022 -2.1009 -0.2876 33875TIP3 OH258198 10.452 9.039 9.353 -0.2894 -0.8716 -0.0762 33875TIP3 H158199 10.495 9.014 9.271 0.5187 -0.9026 0.3458 33875TIP3 H258200 10.387 9.105 9.328 0.7256 -0.0434 -0.6061 33876TIP3 OH258201 3.820 10.830 12.950 0.3438 0.1683 -0.0353 33876TIP3 H158202 3.861 10.768 12.889 1.1214 0.6317 0.0025 33876TIP3 H258203 3.812 10.781 13.031 1.5569 0.2881 0.1862 33877TIP3 OH258204 6.985 4.954 11.142 0.2494 0.0055 0.4290 33877TIP3 H158205 6.907 4.900 11.132 0.3272 -0.2033 0.9291 33877TIP3 H258206 6.958 5.041 11.112 -0.7278 0.4012 2.3215 33878TIP3 OH258207 2.592 7.530 13.134 -0.2852 0.5291 -0.1052 33878TIP3 H158208 2.588 7.534 13.230 -1.3554 1.4091 -0.1611 33878TIP3 H258209 2.671 7.480 13.115 0.5263 1.2341 1.2352 33879TIP3 OH258210 1.851 1.109 0.246 -0.3335 -0.3843 -0.2887 33879TIP3 H158211 1.758 1.123 0.227 -0.5152 -1.4532 -0.2348 33879TIP3 H258212 1.852 1.062 0.330 0.3277 1.0088 0.5321 33880TIP3 OH258213 10.568 11.197 0.625 -0.2783 -0.6189 0.2878 33880TIP3 H158214 10.635 11.160 0.567 -0.0320 -0.0937 0.2345 33880TIP3 H258215 10.486 11.159 0.593 -0.5072 1.6090 -2.1133 33881TIP3 OH258216 9.830 11.571 1.993 -0.7562 0.3262 -0.2289 33881TIP3 H158217 9.870 11.599 2.075 0.0897 0.4289 -0.6611 33881TIP3 H258218 9.737 11.591 2.003 -0.5715 0.8643 0.4839 33882TIP3 OH258219 9.377 10.431 2.764 -0.1795 -0.5076 -0.0227 33882TIP3 H158220 9.434 10.478 2.825 0.0338 -0.1444 -0.4849 33882TIP3 H258221 9.410 10.456 2.677 -2.1504 1.1504 -0.3765 33883TIP3 OH258222 8.214 3.605 2.521 -0.0749 -0.0414 -0.1137 33883TIP3 H158223 8.195 3.653 2.602 1.4525 1.6229 -0.6521 33883TIP3 H258224 8.221 3.674 2.454 1.1810 -1.1099 -1.1413 33884TIP3 OH258225 10.908 4.639 2.875 0.5651 -0.0186 -0.0250 33884TIP3 H158226 10.818 4.609 2.891 -0.0279 2.7965 2.9403 33884TIP3 H258227 10.902 4.693 2.797 0.3071 -1.8335 -1.3445 33885TIP3 OH258228 10.549 0.978 0.443 0.3722 -0.0590 -0.2251 33885TIP3 H158229 10.567 0.934 0.360 -0.1223 -0.5546 -0.0803 33885TIP3 H258230 10.457 0.959 0.460 0.0144 1.4359 -0.3876 33886TIP3 OH258231 3.739 2.921 12.982 -0.1185 0.1129 -0.2642 33886TIP3 H158232 3.739 2.965 13.067 -2.4117 0.6766 -0.4870 33886TIP3 H258233 3.806 2.853 12.990 -0.8152 -0.3716 2.2982 33887TIP3 OH258234 2.807 0.092 12.834 0.0342 0.3771 -0.1359 33887TIP3 H158235 2.885 0.078 12.888 -0.0562 0.5444 0.0378 33887TIP3 H258236 2.734 0.079 12.894 -0.0836 -0.3828 -0.4377 33888TIP3 OH258237 9.703 11.141 0.920 0.5039 0.5996 -0.0237 33888TIP3 H158238 9.618 11.098 0.910 0.0924 1.6032 -0.9588 33888TIP3 H258239 9.683 11.226 0.959 1.2334 0.3216 1.0208 33889TIP3 OH258240 2.910 4.500 12.224 0.4889 -0.6965 0.3270 33889TIP3 H158241 2.982 4.438 12.234 -0.8491 -2.1842 1.2485 33889TIP3 H258242 2.863 4.471 12.146 -0.3677 -1.1048 0.9800 33890TIP3 OH258243 2.699 8.105 12.758 -0.2347 0.1250 -0.2097 33890TIP3 H158244 2.714 8.011 12.761 -1.1925 -0.0110 1.8500 33890TIP3 H258245 2.786 8.143 12.746 0.7210 -0.9145 2.6462 33891TIP3 OH258246 0.691 10.744 10.382 -0.3469 0.1867 0.4998 33891TIP3 H158247 0.635 10.805 10.429 -1.4078 0.6461 -1.2593 33891TIP3 H258248 0.659 10.658 10.406 -0.6654 0.4017 0.8463 33892TIP3 OH258249 7.493 2.471 10.699 -0.3885 -0.2191 0.3578 33892TIP3 H158250 7.585 2.464 10.674 0.1143 3.8907 0.4369 33892TIP3 H258251 7.487 2.420 10.780 1.7966 -0.6364 0.3234 33893TIP3 OH258252 4.156 6.760 2.708 -0.3520 -0.4437 0.0630 33893TIP3 H158253 4.252 6.764 2.707 -0.3717 -0.1372 -0.3037 33893TIP3 H258254 4.130 6.758 2.616 -0.7451 0.5167 0.1459 33894TIP3 OH258255 2.518 8.994 4.395 0.6289 0.3409 -0.0136 33894TIP3 H158256 2.566 9.045 4.329 0.6812 1.1195 0.6045 33894TIP3 H258257 2.426 9.012 4.376 0.6387 0.4356 0.0282 33895TIP3 OH258258 0.124 2.375 3.108 -0.6362 0.1871 -0.0628 33895TIP3 H158259 0.103 2.445 3.169 0.0858 -0.3676 0.8465 33895TIP3 H258260 0.194 2.326 3.151 0.9922 0.6873 -2.0419 33896TIP3 OH258261 3.834 5.079 0.163 -0.1279 -0.0492 -0.1977 33896TIP3 H158262 3.757 5.127 0.195 1.2959 1.8209 0.6010 33896TIP3 H258263 3.898 5.148 0.144 0.6373 -1.3845 -2.9227 33897TIP3 OH258264 1.044 8.166 0.044 0.1712 -0.1414 -0.2911 33897TIP3 H158265 1.063 8.220 -0.032 0.3793 -0.5690 -0.5520 33897TIP3 H258266 1.083 8.081 0.022 -2.6956 -1.3340 -1.1912 33898TIP3 OH258267 5.512 7.623 11.650 0.1956 0.3826 -0.1979 33898TIP3 H158268 5.481 7.708 11.682 -1.7646 0.0217 -1.0234 33898TIP3 H258269 5.555 7.643 11.567 -1.5137 0.4569 -1.1078 33899TIP3 OH258270 7.860 5.401 0.419 0.1744 0.1781 -0.3816 33899TIP3 H158271 7.846 5.486 0.461 -0.4275 0.1066 -0.4248 33899TIP3 H258272 7.931 5.416 0.357 -1.5626 1.2856 -2.1964 33900TIP3 OH258273 2.273 6.007 5.206 0.3766 -0.4312 -0.1629 33900TIP3 H158274 2.356 6.051 5.226 1.2061 -1.2782 -1.5426 33900TIP3 H258275 2.292 5.914 5.217 -0.5426 -0.6045 0.0109 33901TIP3 OH258276 10.109 6.939 2.034 -0.1155 -0.4313 -0.4692 33901TIP3 H158277 10.127 7.000 2.106 -0.2484 -1.3731 0.3993 33901TIP3 H258278 10.020 6.961 2.006 0.0516 0.1462 -0.5684 33902TIP3 OH258279 6.951 10.618 3.561 -0.3647 0.3096 0.1007 33902TIP3 H158280 7.045 10.601 3.568 -0.3098 0.6310 0.1461 33902TIP3 H258281 6.936 10.632 3.467 -0.0429 2.0833 0.2789 33903TIP3 OH258282 11.176 9.427 11.440 0.5104 0.1269 -0.5562 33903TIP3 H158283 11.264 9.390 11.434 -0.5143 -2.7873 0.7742 33903TIP3 H258284 11.119 9.360 11.402 -1.4863 0.1223 2.1613 33904TIP3 OH258285 3.116 11.231 4.560 0.0086 -0.4164 0.2008 33904TIP3 H158286 3.161 11.314 4.542 -1.3225 0.5286 1.0333 33904TIP3 H258287 3.042 11.230 4.499 0.0657 -1.0500 0.1347 33905TIP3 OH258288 8.243 4.783 8.889 0.4153 0.5317 0.1573 33905TIP3 H158289 8.217 4.826 8.971 0.4482 0.6805 0.0880 33905TIP3 H258290 8.190 4.824 8.822 -1.2461 -1.1178 0.3883 33906TIP3 OH258291 1.856 10.242 13.341 0.8034 -0.0067 -0.4519 33906TIP3 H158292 1.845 10.331 13.375 3.5796 0.5770 -0.8145 33906TIP3 H258293 1.884 10.190 13.416 -1.6853 -0.9003 -0.0305 33907TIP3 OH258294 5.165 2.668 3.850 0.5727 -0.3487 -0.7569 33907TIP3 H158295 5.167 2.754 3.890 -1.6295 -0.5314 -0.1077 33907TIP3 H258296 5.257 2.640 3.846 1.3538 2.0571 -1.1514 33908TIP3 OH258297 1.595 10.744 0.986 0.0964 -0.2178 -0.2664 33908TIP3 H158298 1.516 10.696 1.010 0.0472 -0.2309 -0.4526 33908TIP3 H258299 1.564 10.832 0.962 0.1616 -0.1593 -0.1351 33909TIP3 OH258300 5.001 9.708 11.544 0.0696 0.0866 -0.2282 33909TIP3 H158301 5.047 9.789 11.521 2.1056 -0.4775 1.5791 33909TIP3 H258302 4.924 9.738 11.594 -0.6113 0.9603 -1.7214 33910TIP3 OH258303 3.758 8.831 4.751 0.1114 0.2379 0.7060 33910TIP3 H158304 3.754 8.747 4.705 0.1964 1.1755 -1.0873 33910TIP3 H258305 3.815 8.814 4.826 1.3956 -0.9208 -0.4675 33911TIP3 OH258306 3.100 6.905 1.589 0.3702 0.1979 0.4197 33911TIP3 H158307 3.060 6.872 1.509 2.6195 0.3835 -0.8379 33911TIP3 H258308 3.180 6.854 1.600 -0.4779 -0.7438 3.3155 33912TIP3 OH258309 0.310 11.023 1.442 -0.4471 0.2347 -0.0982 33912TIP3 H158310 0.333 11.082 1.370 2.9335 -1.2124 -0.4269 33912TIP3 H258311 0.365 11.053 1.515 0.7135 -1.8487 -0.0226 33913TIP3 OH258312 10.331 3.339 5.217 0.1806 0.5178 0.1135 33913TIP3 H158313 10.284 3.409 5.263 -0.0330 -0.4467 1.4080 33913TIP3 H258314 10.423 3.356 5.236 0.0314 -0.7989 2.3762 33914TIP3 OH258315 5.902 10.601 0.948 -0.4654 -0.5804 -0.1369 33914TIP3 H158316 5.979 10.612 1.005 -0.1314 -1.1805 -0.4629 33914TIP3 H258317 5.934 10.621 0.860 -0.9913 0.3800 -0.1219 33915TIP3 OH258318 10.168 6.763 1.811 -0.0758 -0.0018 0.0159 33915TIP3 H158319 10.187 6.835 1.870 -0.5979 -0.8636 1.2912 33915TIP3 H258320 10.086 6.726 1.843 -1.1129 0.3295 -2.0934 33916TIP3 OH258321 6.519 2.410 3.419 -0.2654 0.0059 0.1282 33916TIP3 H158322 6.588 2.474 3.437 -0.0033 -0.3479 0.3990 33916TIP3 H258323 6.491 2.381 3.506 -0.1773 -0.4613 0.0000 33917TIP3 OH258324 11.437 4.943 4.681 0.7889 -0.1304 -0.3654 33917TIP3 H158325 11.418 4.868 4.625 1.6034 -0.3003 -0.4150 33917TIP3 H258326 11.424 4.910 4.770 -3.8020 0.9566 -0.3453 33918TIP3 OH258327 11.307 4.027 0.497 0.6328 -0.1753 -0.5918 33918TIP3 H158328 11.322 4.074 0.416 0.8630 -1.7650 -1.5103 33918TIP3 H258329 11.216 3.999 0.493 -0.1787 1.9418 0.9454 33919TIP3 OH258330 4.304 1.208 1.850 0.3803 -0.4190 -0.3687 33919TIP3 H158331 4.290 1.132 1.905 -0.5440 0.4026 0.5679 33919TIP3 H258332 4.247 1.275 1.886 0.1619 0.3210 -1.9978 33920TIP3 OH258333 9.846 0.110 1.739 -0.4506 -0.1541 0.6342 33920TIP3 H158334 9.922 0.089 1.793 -0.4141 -0.7119 0.3672 33920TIP3 H258335 9.771 0.089 1.794 -0.4124 -0.1838 0.6745 33921TIP3 OH258336 11.166 1.048 10.811 0.6736 -0.1337 0.2108 33921TIP3 H158337 11.117 0.994 10.873 -2.6595 1.5617 -0.7314 33921TIP3 H258338 11.119 1.039 10.728 2.7541 0.6408 -1.1283 33922TIP3 OH258339 0.052 5.505 3.754 -0.4861 0.1754 0.1082 33922TIP3 H158340 0.107 5.507 3.676 -0.5345 -0.0114 0.0688 33922TIP3 H258341 -0.000 5.425 3.744 1.0611 -1.0746 1.3766 33923TIP3 OH258342 0.284 4.364 9.080 0.1650 -0.7952 -0.3016 33923TIP3 H158343 0.361 4.419 9.064 -0.1206 -0.4202 -0.3893 33923TIP3 H258344 0.217 4.398 9.021 -0.3701 -0.4904 0.4697 33924TIP3 OH258345 7.444 1.643 4.831 0.1129 -0.4699 -0.0739 33924TIP3 H158346 7.440 1.736 4.811 0.7588 -0.4045 0.0717 33924TIP3 H258347 7.353 1.617 4.844 0.0380 0.6542 2.1210 33925TIP3 OH258348 2.735 9.817 2.131 -0.1596 0.0148 -0.6566 33925TIP3 H158349 2.787 9.800 2.052 0.7788 -2.0935 0.3185 33925TIP3 H258350 2.800 9.825 2.200 -1.0291 0.3155 0.1425 33926TIP3 OH258351 9.568 10.126 12.843 -0.1905 -0.0199 0.1585 33926TIP3 H158352 9.524 10.059 12.895 1.0970 -1.1647 -0.1685 33926TIP3 H258353 9.613 10.181 12.907 -3.1393 2.0837 0.6327 33927TIP3 OH258354 5.345 3.584 3.778 -0.0163 0.3772 -0.0340 33927TIP3 H158355 5.414 3.543 3.726 -1.1414 -0.6543 -0.7637 33927TIP3 H258356 5.326 3.666 3.732 -0.8904 -0.4497 -1.2229 33928TIP3 OH258357 7.197 10.818 9.700 -0.4069 0.1007 -0.2356 33928TIP3 H158358 7.111 10.778 9.683 -2.2124 2.5013 2.2649 33928TIP3 H258359 7.230 10.770 9.776 0.6694 -0.9789 -1.3417 33929TIP3 OH258360 5.117 10.993 3.380 0.0600 0.7797 -0.0070 33929TIP3 H158361 5.185 10.989 3.312 0.3596 0.7034 0.2982 33929TIP3 H258362 5.165 11.003 3.462 0.0135 -3.3491 0.7493 33930TIP3 OH258363 3.835 2.902 1.585 -0.2476 0.1524 0.0864 33930TIP3 H158364 3.857 2.825 1.639 0.9465 1.5877 1.7648 33930TIP3 H258365 3.876 2.883 1.501 -0.1934 -1.1618 0.3767 33931TIP3 OH258366 2.920 1.368 1.943 -0.2147 -0.1111 0.3013 33931TIP3 H158367 2.844 1.390 1.996 0.4585 0.2599 1.1425 33931TIP3 H258368 2.992 1.362 2.006 0.4563 -0.4372 -0.4745 33932TIP3 OH258369 0.813 2.394 11.517 0.3892 -0.1006 -0.0544 33932TIP3 H158370 0.721 2.417 11.504 -0.1147 -1.4995 0.8351 33932TIP3 H258371 0.837 2.437 11.599 0.9876 1.4381 -0.9830 33933TIP3 OH258372 9.175 10.239 3.835 0.3290 0.8404 -0.2119 33933TIP3 H158373 9.270 10.234 3.844 0.2077 -3.3628 1.5022 33933TIP3 H258374 9.156 10.185 3.758 -0.6741 -0.8037 1.1132 33934TIP3 OH258375 6.883 0.532 1.200 -0.3440 0.0199 -0.3675 33934TIP3 H158376 6.837 0.449 1.186 -1.3422 0.4745 0.1549 33934TIP3 H258377 6.853 0.589 1.130 -0.6215 0.3362 0.0059 33935TIP3 OH258378 4.822 5.110 4.149 0.0695 0.3538 0.1756 33935TIP3 H158379 4.908 5.105 4.191 0.0106 -4.5711 0.2770 33935TIP3 H258380 4.760 5.097 4.220 -0.5273 0.1584 -0.3755 33936TIP3 OH258381 4.738 7.240 1.680 -0.4804 0.6492 -0.0252 33936TIP3 H158382 4.733 7.197 1.594 0.8077 -0.4233 0.3938 33936TIP3 H258383 4.720 7.332 1.663 0.3199 0.5445 -1.5328 33937TIP3 OH258384 3.503 4.187 4.532 -0.0843 -0.0438 -0.3344 33937TIP3 H158385 3.534 4.254 4.592 0.8894 -1.2725 0.5931 33937TIP3 H258386 3.579 4.131 4.516 -0.8060 -0.8207 -1.2450 33938TIP3 OH258387 4.169 5.993 4.171 -0.0756 0.5981 0.0976 33938TIP3 H158388 4.127 6.003 4.085 -0.4026 0.1558 0.2037 33938TIP3 H258389 4.124 6.057 4.226 1.6882 2.5650 -0.5947 33939TIP3 OH258390 3.870 2.255 1.405 0.0841 -0.3301 -0.0352 33939TIP3 H158391 3.895 2.167 1.377 -1.0904 -1.2673 1.6217 33939TIP3 H258392 3.935 2.278 1.471 0.4569 0.1100 -0.5501 33940TIP3 OH258393 5.265 10.491 9.767 0.1044 -0.6259 -0.4291 33940TIP3 H158394 5.288 10.552 9.838 0.6227 0.1157 -1.2217 33940TIP3 H258395 5.187 10.446 9.800 0.5190 -0.5350 0.7502 33941TIP3 OH258396 6.377 0.133 3.022 0.0456 0.2613 -0.0001 33941TIP3 H158397 6.460 0.178 3.034 -0.2469 0.9415 -0.4947 33941TIP3 H258398 6.399 0.053 2.974 0.6761 -0.5451 1.5384 33942TIP3 OH258399 7.919 1.936 0.734 -0.6850 -0.8099 0.1658 33942TIP3 H158400 7.878 1.850 0.727 -1.0544 -0.5233 -1.4950 33942TIP3 H258401 7.943 1.943 0.826 0.1890 -3.0682 0.1664 33943TIP3 OH258402 9.571 10.348 3.138 0.6693 0.5183 -0.2529 33943TIP3 H158403 9.519 10.346 3.218 -1.3877 0.1554 -1.5121 33943TIP3 H258404 9.647 10.401 3.160 -0.4040 1.3920 1.6024 33944TIP3 OH258405 8.622 10.787 11.156 0.4145 0.1050 0.2481 33944TIP3 H158406 8.530 10.766 11.174 0.6285 -0.6944 0.4242 33944TIP3 H258407 8.651 10.833 11.235 -0.2557 1.7815 -0.4316 33945TIP3 OH258408 9.826 11.462 12.740 -0.0336 -0.5207 0.1837 33945TIP3 H158409 9.733 11.456 12.721 0.1148 -0.9789 -0.4247 33945TIP3 H258410 9.867 11.400 12.680 0.6691 -0.2852 0.4092 33946TIP3 OH258411 3.814 0.821 2.980 0.6333 -0.1449 -0.0756 33946TIP3 H158412 3.822 0.752 3.046 -0.7136 -0.7404 -0.4960 33946TIP3 H258413 3.801 0.774 2.897 0.7406 0.6040 -0.5251 33947TIP3 OH258414 4.772 1.429 13.063 0.4203 -0.0097 -0.2243 33947TIP3 H158415 4.846 1.474 13.021 0.7115 -1.4005 -1.3147 33947TIP3 H258416 4.706 1.496 13.075 0.8229 0.7178 -1.8331 33948TIP3 OH258417 2.402 3.456 12.064 -0.0123 0.1683 0.3403 33948TIP3 H158418 2.412 3.366 12.033 2.1807 0.5463 -0.2109 33948TIP3 H258419 2.474 3.467 12.127 -0.1550 1.5630 0.2830 33949TIP3 OH258420 0.621 6.196 2.436 -0.4174 0.0817 -0.3381 33949TIP3 H158421 0.565 6.226 2.508 0.0930 -1.5824 0.8091 33949TIP3 H258422 0.708 6.188 2.475 -0.5415 -2.9216 -0.4626 33950TIP3 OH258423 3.942 10.829 12.618 0.1752 -0.2132 -0.1976 33950TIP3 H158424 3.923 10.736 12.609 1.7365 -0.7753 1.6766 33950TIP3 H258425 3.968 10.857 12.530 1.0727 -1.8979 -0.4953 33951TIP3 OH258426 8.325 3.547 3.477 0.3355 -0.6449 -0.1698 33951TIP3 H158427 8.387 3.486 3.438 -0.1504 -0.9614 -0.4712 33951TIP3 H258428 8.243 3.531 3.429 0.3227 0.6061 -0.6091 33952TIP3 OH258429 1.711 4.742 10.970 0.2397 -0.6673 -0.0803 33952TIP3 H158430 1.766 4.727 11.046 0.0668 0.6011 0.3276 33952TIP3 H258431 1.622 4.724 11.001 -0.0963 1.9667 0.7293 33953TIP3 OH258432 2.365 6.550 2.222 0.0857 -0.0141 -0.4901 33953TIP3 H158433 2.342 6.623 2.279 -0.3013 0.3759 -1.1364 33953TIP3 H258434 2.319 6.568 2.140 0.0369 -0.9473 -0.6803 33954TIP3 OH258435 2.263 11.588 0.437 -0.3506 -0.0345 0.6024 33954TIP3 H158436 2.169 11.585 0.453 -0.7985 -1.5996 -1.8086 33954TIP3 H258437 2.277 11.672 0.394 -0.2491 1.0946 2.7182 33955TIP3 OH258438 0.132 0.159 3.975 0.6350 0.5286 0.2766 33955TIP3 H158439 0.096 0.129 4.058 0.3861 -0.4525 -0.1664 33955TIP3 H258440 0.152 0.078 3.927 -1.0004 1.0276 -1.3766 33956TIP3 OH258441 5.482 2.260 11.022 0.1056 -0.2552 -0.2398 33956TIP3 H158442 5.477 2.318 11.097 2.4160 -0.0331 -0.1901 33956TIP3 H258443 5.565 2.282 10.980 -1.1203 -0.3606 -2.8973 33957TIP3 OH258444 6.949 0.398 12.008 -0.4106 -0.5787 0.3103 33957TIP3 H158445 6.897 0.479 12.008 1.5241 0.7272 -0.6592 33957TIP3 H258446 6.896 0.336 11.958 -1.6862 0.2403 0.5892 33958TIP3 OH258447 3.100 2.411 12.325 -0.4205 -0.7607 -0.5197 33958TIP3 H158448 3.051 2.371 12.253 -0.8589 0.2961 -0.8334 33958TIP3 H258449 3.179 2.359 12.332 0.5851 0.2555 -3.0850 33959TIP3 OH258450 6.831 6.635 10.791 -0.1012 -0.1783 -0.2141 33959TIP3 H158451 6.739 6.644 10.766 -0.3168 -1.1915 0.1539 33959TIP3 H258452 6.839 6.543 10.817 0.2603 0.5656 2.6970 33960TIP3 OH258453 3.834 7.511 10.016 -0.4508 0.2730 -0.2359 33960TIP3 H158454 3.921 7.476 10.030 -0.4665 0.6156 0.7935 33960TIP3 H258455 3.802 7.467 9.937 -0.5531 -2.1835 1.0984 33961TIP3 OH258456 4.088 10.354 9.757 -0.2837 -0.2394 0.4919 33961TIP3 H158457 4.063 10.369 9.848 1.2799 -0.5920 1.0136 33961TIP3 H258458 4.076 10.260 9.744 -1.1516 -0.0853 0.1077 33962TIP3 OH258459 2.503 6.911 4.001 0.0507 -0.6914 -0.6197 33962TIP3 H158460 2.423 6.945 3.961 1.0604 0.3257 -1.8711 33962TIP3 H258461 2.543 6.987 4.043 0.5497 -1.1222 -0.3022 33963TIP3 OH258462 6.520 11.462 1.634 -0.4043 0.2503 0.2983 33963TIP3 H158463 6.524 11.554 1.661 3.5716 0.7814 -1.2906 33963TIP3 H258464 6.576 11.416 1.697 -0.5903 -0.6720 -0.1853 33964TIP3 OH258465 1.791 11.177 10.713 -0.2183 -0.2567 0.3408 33964TIP3 H158466 1.873 11.130 10.698 -1.0566 -1.4178 -0.8714 33964TIP3 H258467 1.804 11.262 10.671 0.7725 0.0325 1.1972 33965TIP3 OH258468 4.411 9.840 4.104 0.0568 0.2828 -0.2452 33965TIP3 H158469 4.346 9.873 4.167 -0.2962 0.9711 -0.9586 33965TIP3 H258470 4.371 9.856 4.019 -1.0603 -3.7880 -0.6971 33966TIP3 OH258471 1.697 6.772 1.020 0.6486 0.9365 0.1933 33966TIP3 H158472 1.632 6.842 1.015 -0.7455 -0.3628 -0.6461 33966TIP3 H258473 1.752 6.785 0.942 -0.7131 0.1063 -0.9597 33967TIP3 OH258474 1.313 7.185 10.011 0.2855 0.2445 0.1239 33967TIP3 H158475 1.318 7.128 9.934 0.6395 -1.4679 1.3432 33967TIP3 H258476 1.346 7.269 9.981 -0.4654 -0.0933 -1.8173 33968TIP3 OH258477 10.614 3.671 0.124 -0.0684 0.4401 -0.4622 33968TIP3 H158478 10.680 3.602 0.112 -1.7136 -1.2665 -0.2193 33968TIP3 H258479 10.584 3.660 0.214 -2.4527 -0.5603 -1.2881 33969TIP3 OH258480 6.496 3.117 12.668 0.5268 0.4826 0.1623 33969TIP3 H158481 6.558 3.072 12.726 -0.6091 0.0006 1.0644 33969TIP3 H258482 6.531 3.103 12.580 1.8578 0.5187 0.6598 33970TIP3 OH258483 5.757 10.878 9.609 0.2042 -0.3593 -0.0110 33970TIP3 H158484 5.787 10.949 9.666 -1.0409 -0.0385 0.2766 33970TIP3 H258485 5.700 10.921 9.545 1.1601 -0.7920 -1.2093 33971TIP3 OH258486 4.819 4.329 4.075 -0.2582 -0.1682 -0.5759 33971TIP3 H158487 4.828 4.235 4.061 -0.6306 -0.2130 -0.5165 33971TIP3 H258488 4.871 4.369 4.005 -0.2399 -0.4162 -0.7031 33972TIP3 OH258489 10.506 9.261 4.610 -0.3082 -0.2406 -0.1290 33972TIP3 H158490 10.492 9.277 4.703 -0.6570 0.8495 -0.3585 33972TIP3 H258491 10.595 9.294 4.593 0.4449 -2.0261 0.1614 33973TIP3 OH258492 1.243 1.478 13.142 0.1407 0.2322 0.0725 33973TIP3 H158493 1.250 1.434 13.057 -0.8460 -0.1838 0.1878 33973TIP3 H258494 1.331 1.512 13.159 0.8415 -1.2988 -0.2494 33974TIP3 OH258495 2.704 9.140 2.681 0.5818 0.2031 0.4781 33974TIP3 H158496 2.746 9.166 2.763 0.7850 -0.6202 0.6357 33974TIP3 H258497 2.728 9.049 2.669 -0.0550 0.1078 -0.1278 33975TIP3 OH258498 7.745 7.683 2.280 -0.2279 -0.0072 0.1066 33975TIP3 H158499 7.797 7.611 2.316 -0.5525 0.3519 1.3535 33975TIP3 H258500 7.688 7.642 2.215 -1.5141 -1.1873 1.8812 33976TIP3 OH258501 5.882 7.310 3.188 -0.1980 0.2229 -0.2213 33976TIP3 H158502 5.967 7.344 3.218 0.2457 -0.8373 -0.2339 33976TIP3 H258503 5.855 7.371 3.119 0.3280 0.8374 0.1004 33977TIP3 OH258504 2.129 5.091 3.085 -0.3351 -0.5290 -0.0779 33977TIP3 H158505 2.124 5.172 3.035 -1.0672 0.2870 1.2839 33977TIP3 H258506 2.042 5.052 3.077 -0.6349 -0.0942 1.0486 33978TIP3 OH258507 1.645 1.256 12.020 0.6735 -0.0219 -0.4405 33978TIP3 H158508 1.638 1.178 12.074 -1.0137 -1.0230 -2.0135 33978TIP3 H258509 1.607 1.326 12.073 2.0530 -0.2340 0.9131 33979TIP3 OH258510 11.592 2.867 3.475 0.0963 -0.6046 0.2130 33979TIP3 H158511 11.538 2.935 3.515 2.7201 2.3455 -0.8695 33979TIP3 H258512 11.539 2.834 3.402 -1.1609 0.4811 0.5936 33980TIP3 OH258513 0.094 4.283 2.732 -0.4103 -0.7550 0.2477 33980TIP3 H158514 0.065 4.332 2.809 -0.6320 0.6398 -0.7087 33980TIP3 H258515 0.168 4.333 2.697 1.1320 -2.5271 0.7559 33981TIP3 OH258516 3.436 2.114 2.825 -0.5232 -0.2593 -0.1688 33981TIP3 H158517 3.507 2.109 2.761 1.2408 -1.1670 1.7435 33981TIP3 H258518 3.366 2.060 2.788 -0.2090 0.4972 -1.9985 33982TIP3 OH258519 3.776 0.791 0.377 -0.7772 0.2105 -0.3510 33982TIP3 H158520 3.818 0.716 0.335 -0.8820 -0.1618 0.1997 33982TIP3 H258521 3.725 0.753 0.448 0.6730 0.9408 1.1372 33983TIP3 OH258522 4.362 11.609 5.125 -0.5448 -0.0251 -0.3248 33983TIP3 H158523 4.357 11.668 5.050 0.2360 -0.7067 -0.9349 33983TIP3 H258524 4.295 11.543 5.109 0.5645 -0.9921 -1.1875 33984TIP3 OH258525 7.110 3.056 3.518 -0.1121 0.0503 -0.2736 33984TIP3 H158526 7.131 2.963 3.532 1.0549 0.4935 1.0930 33984TIP3 H258527 7.174 3.103 3.571 0.6629 1.7249 -2.5419 33985TIP3 OH258528 3.287 6.063 4.352 0.3143 0.9781 0.3668 33985TIP3 H158529 3.209 6.111 4.380 -1.0529 -0.4630 -0.7915 33985TIP3 H258530 3.298 6.086 4.260 0.3872 0.0481 0.1377 33986TIP3 OH258531 9.777 1.302 3.711 -0.2251 -0.5058 0.0465 33986TIP3 H158532 9.834 1.224 3.716 -0.4635 -0.6937 -0.1682 33986TIP3 H258533 9.741 1.309 3.800 2.4462 1.3949 1.1323 33987TIP3 OH258534 5.127 11.641 2.536 -0.4390 0.1161 -0.5364 33987TIP3 H158535 5.165 11.574 2.479 2.2115 0.1592 0.9768 33987TIP3 H258536 5.193 11.653 2.605 -3.4402 -0.0103 2.6103 33988TIP3 OH258537 2.332 0.374 3.653 -0.1574 0.2905 0.2592 33988TIP3 H158538 2.368 0.460 3.631 -2.1008 0.7151 -1.4951 33988TIP3 H258539 2.402 0.313 3.630 1.3580 1.3640 1.7883 33989TIP3 OH258540 3.523 11.290 11.451 -0.0947 0.0948 0.2821 33989TIP3 H158541 3.441 11.243 11.435 -0.4251 0.8530 -0.2944 33989TIP3 H258542 3.591 11.228 11.426 -0.4417 -0.8804 1.6115 33990TIP3 OH258543 0.672 4.454 3.529 -0.6158 0.7146 -0.3286 33990TIP3 H158544 0.616 4.431 3.455 -0.0931 1.2451 -0.8942 33990TIP3 H258545 0.686 4.549 3.520 1.0980 0.4464 -0.7065 33991TIP3 OH258546 2.539 5.869 10.700 0.8085 -1.0119 0.0390 33991TIP3 H158547 2.567 5.896 10.788 1.9453 -0.5857 -0.4249 33991TIP3 H258548 2.460 5.817 10.714 0.9764 -0.9522 1.3109 33992TIP3 OH258549 2.755 3.161 10.077 -0.4094 -0.2669 -0.5759 33992TIP3 H158550 2.842 3.127 10.052 -0.5435 -0.4285 -0.8276 33992TIP3 H258551 2.765 3.256 10.071 -0.0374 -0.2544 0.1088 33993TIP3 OH258552 4.152 3.688 11.920 -0.2897 0.4199 0.4319 33993TIP3 H158553 4.063 3.664 11.896 -0.2401 -1.3179 1.7938 33993TIP3 H258554 4.146 3.722 12.009 0.3338 0.8750 0.3136 33994TIP3 OH258555 0.050 4.784 3.210 0.1231 -0.0569 0.6526 33994TIP3 H158556 0.140 4.810 3.229 0.2255 -1.8634 3.1417 33994TIP3 H258557 0.032 4.713 3.272 -2.7066 -0.4007 -0.4231 33995TIP3 OH258558 10.788 8.219 3.850 0.5538 0.4696 0.2571 33995TIP3 H158559 10.836 8.226 3.933 -1.3232 4.2758 1.2717 33995TIP3 H258560 10.855 8.236 3.783 1.4319 1.4361 1.3157 33996TIP3 OH258561 8.379 4.426 10.822 0.2169 -0.1676 -0.1661 33996TIP3 H158562 8.423 4.400 10.741 1.2441 0.8798 0.0201 33996TIP3 H258563 8.445 4.413 10.891 -0.6975 -1.1970 0.5434 33997TIP3 OH258564 10.598 7.462 2.130 -0.3331 0.3799 0.1351 33997TIP3 H158565 10.572 7.495 2.215 0.3393 3.1376 -0.6410 33997TIP3 H258566 10.689 7.436 2.140 -0.5584 -0.3129 0.4804 33998TIP3 OH258567 10.439 3.592 3.683 -0.0878 0.1833 -0.0468 33998TIP3 H158568 10.424 3.611 3.591 -0.1281 -1.1124 -0.3227 33998TIP3 H258569 10.534 3.589 3.692 -0.0917 -0.2752 -0.1696 33999TIP3 OH258570 3.676 4.151 3.155 -0.0224 -0.3188 0.5570 33999TIP3 H158571 3.745 4.135 3.219 -0.4458 -0.6969 0.9186 33999TIP3 H258572 3.658 4.065 3.117 -0.2846 -0.2170 0.4488 34000TIP3 OH258573 0.304 1.708 3.634 0.4085 -0.7808 0.5319 34000TIP3 H158574 0.380 1.758 3.663 -0.1748 0.5002 -0.0364 34000TIP3 H258575 0.296 1.637 3.698 3.4825 -2.4706 -0.7689 34001TIP3 OH258576 9.116 10.377 12.995 0.1884 0.0539 0.4042 34001TIP3 H158577 9.072 10.292 13.000 0.3697 -0.1109 -0.5790 34001TIP3 H258578 9.047 10.441 13.010 0.1640 -0.2732 1.7802 34002TIP3 OH258579 6.571 4.476 4.257 -0.2261 -0.3407 0.5116 34002TIP3 H158580 6.556 4.538 4.185 0.5487 0.8004 1.2901 34002TIP3 H258581 6.495 4.488 4.315 0.7264 1.2140 1.5349 34003TIP3 OH258582 5.544 8.117 3.549 0.2316 0.0968 -0.0249 34003TIP3 H158583 5.505 8.029 3.549 0.7132 -0.1500 -1.7069 34003TIP3 H258584 5.498 8.163 3.620 -2.0382 -0.6315 -0.9143 34004TIP3 OH258585 5.825 0.801 11.826 0.1244 -0.1658 0.5289 34004TIP3 H158586 5.820 0.735 11.896 0.3965 -1.3677 -0.5564 34004TIP3 H258587 5.867 0.756 11.753 0.0144 1.1254 -0.3638 34005TIP3 OH258588 5.883 7.492 0.544 0.1665 0.3460 0.1951 34005TIP3 H158589 5.802 7.530 0.578 0.2445 -0.3345 1.2100 34005TIP3 H258590 5.953 7.542 0.587 0.3029 1.1519 -0.9338 34006TIP3 OH258591 3.124 4.065 10.691 -0.0311 0.3351 -0.5480 34006TIP3 H158592 3.170 4.086 10.609 0.6742 -0.1855 -0.2975 34006TIP3 H258593 3.115 4.149 10.736 -0.5206 0.6388 -1.2041 34007TIP3 OH258594 8.560 6.432 11.599 0.0770 -0.4179 -0.7126 34007TIP3 H158595 8.654 6.413 11.591 -0.2650 -1.7364 -2.1291 34007TIP3 H258596 8.554 6.527 11.589 1.3172 -0.2008 0.2896 34008TIP3 OH258597 4.871 1.479 1.576 1.3386 0.1093 0.1084 34008TIP3 H158598 4.891 1.572 1.584 -0.0674 0.4663 -0.3240 34008TIP3 H258599 4.836 1.469 1.488 0.7357 -0.6777 0.4279 34009TIP3 OH258600 2.057 7.658 1.035 0.4599 0.7108 -0.1691 34009TIP3 H158601 2.079 7.659 0.941 -0.3119 -0.6439 -0.3994 34009TIP3 H258602 2.141 7.664 1.079 1.3620 -3.1332 -1.0039 34010TIP3 OH258603 4.824 5.972 2.611 -0.2720 -0.6624 -0.5109 34010TIP3 H158604 4.769 5.972 2.689 0.0572 0.3664 -0.2699 34010TIP3 H258605 4.840 5.880 2.593 0.6033 -0.9045 1.3043 34011TIP3 OH258606 0.471 10.109 3.197 0.1751 -0.2485 0.0996 34011TIP3 H158607 0.411 10.111 3.123 0.4352 -0.2219 -0.1111 34011TIP3 H258608 0.449 10.028 3.244 0.8027 -0.8818 -0.6735 34012TIP3 OH258609 5.910 8.553 12.148 0.2783 0.8375 0.0691 34012TIP3 H158610 5.876 8.540 12.237 0.9266 1.0152 0.3511 34012TIP3 H258611 5.918 8.648 12.139 -1.4848 0.9287 -0.8471 34013TIP3 OH258612 10.780 8.831 11.858 0.1666 0.8376 0.3686 34013TIP3 H158613 10.759 8.790 11.774 -0.6583 0.4781 0.7432 34013TIP3 H258614 10.698 8.830 11.907 0.7736 0.5216 1.4034 34014TIP3 OH258615 6.107 8.078 2.145 -0.9162 0.1033 -0.0985 34014TIP3 H158616 6.199 8.061 2.127 -1.0162 -0.5304 -0.0447 34014TIP3 H258617 6.090 8.032 2.228 -1.1001 0.8320 0.2760 34015TIP3 OH258618 2.198 11.528 1.911 -0.3023 -0.2904 -0.0554 34015TIP3 H158619 2.122 11.498 1.961 -1.7504 1.8881 -0.7704 34015TIP3 H258620 2.220 11.455 1.853 -2.4225 -0.6974 -0.4224 34016TIP3 OH258621 2.998 9.971 0.899 0.2262 -0.4423 0.0061 34016TIP3 H158622 3.042 9.962 0.815 0.8296 0.2981 0.2341 34016TIP3 H258623 2.975 9.881 0.924 -0.7009 -0.5991 -1.3314 34017TIP3 OH258624 1.137 9.501 2.716 0.2194 0.1857 -0.6901 34017TIP3 H158625 1.120 9.439 2.645 0.6460 0.3840 -0.9626 34017TIP3 H258626 1.139 9.587 2.674 1.6244 0.2067 -0.6321 34018TIP3 OH258627 0.667 5.560 4.289 -0.5521 -0.6735 -0.2512 34018TIP3 H158628 0.664 5.580 4.382 1.8084 0.8132 -0.4108 34018TIP3 H258629 0.742 5.500 4.281 -1.2965 -1.5064 -1.0835 34019TIP3 OH258630 11.504 10.978 11.348 0.8064 -0.0205 0.2808 34019TIP3 H158631 11.547 10.892 11.353 1.3469 0.1554 -0.8162 34019TIP3 H258632 11.414 10.959 11.323 1.2640 -0.2480 -1.3653 34020TIP3 OH258633 4.373 4.141 9.291 -0.3943 -0.5369 -0.7159 34020TIP3 H158634 4.375 4.228 9.251 -0.0721 -0.5636 -0.7594 34020TIP3 H258635 4.286 4.107 9.270 -0.0780 -0.7387 -1.8143 34021TIP3 OH258636 10.349 5.684 3.810 0.0679 0.0579 -0.0229 34021TIP3 H158637 10.404 5.621 3.857 0.7996 0.4801 -0.2887 34021TIP3 H258638 10.346 5.651 3.720 2.6776 1.7482 -0.8340 34022TIP3 OH258639 3.905 0.302 2.655 -0.2588 -0.0547 0.3948 34022TIP3 H158640 3.866 0.330 2.572 0.6048 0.4606 0.1469 34022TIP3 H258641 3.913 0.206 2.647 -1.3453 -0.1561 0.4115 34023TIP3 OH258642 3.210 1.139 5.158 0.2028 -0.4961 -0.4698 34023TIP3 H158643 3.154 1.063 5.171 -0.2070 -0.3478 -1.2837 34023TIP3 H258644 3.299 1.104 5.156 -0.0237 -1.0432 -1.4512 34024TIP3 OH258645 6.045 8.818 0.159 0.5811 -0.0919 -0.4534 34024TIP3 H158646 6.110 8.888 0.156 3.0173 -2.1397 0.7030 34024TIP3 H258647 6.009 8.822 0.247 -0.6131 0.7354 -0.9428 34025TIP3 OH258648 9.033 0.292 3.959 -0.0079 0.6700 0.2111 34025TIP3 H158649 9.085 0.247 3.892 0.1901 1.0395 0.1174 34025TIP3 H258650 9.098 0.323 4.023 -0.2157 0.0892 0.7177 34026TIP3 OH258651 10.501 6.134 2.413 0.3634 -0.3016 0.1504 34026TIP3 H158652 10.577 6.105 2.462 0.3672 -2.0955 -0.8170 34026TIP3 H258653 10.491 6.069 2.343 0.0995 1.8683 -1.9582 34027TIP3 OH258654 5.008 0.525 9.469 0.2883 0.2303 -0.5038 34027TIP3 H158655 4.979 0.493 9.383 1.9749 -2.0698 -0.3000 34027TIP3 H258656 5.098 0.555 9.454 0.4089 0.3141 0.3695 34028TIP3 OH258657 5.300 1.150 10.906 -0.2915 1.2013 0.3777 34028TIP3 H158658 5.392 1.146 10.929 0.2254 0.9207 -1.5497 34028TIP3 H258659 5.258 1.087 10.964 1.0528 -0.1099 -0.0128 34029TIP3 OH258660 2.131 0.350 3.848 0.2695 0.3966 -0.1198 34029TIP3 H158661 2.083 0.325 3.769 1.4834 -1.8445 -0.2370 34029TIP3 H258662 2.223 0.356 3.819 0.7216 -0.3911 1.0713 34030TIP3 OH258663 7.364 5.139 3.297 -0.2670 -0.1957 -0.3951 34030TIP3 H158664 7.382 5.056 3.341 -0.7356 0.1706 0.5075 34030TIP3 H258665 7.340 5.199 3.367 -1.3987 0.3053 -1.1677 34031TIP3 OH258666 10.724 3.073 2.334 0.2441 0.3611 0.0361 34031TIP3 H158667 10.808 3.107 2.302 0.8659 -0.6702 0.5214 34031TIP3 H258668 10.730 2.978 2.322 -0.7071 0.2371 0.4326 34032TIP3 OH258669 8.150 1.995 1.894 -0.7997 0.4220 0.2160 34032TIP3 H158670 8.106 2.074 1.925 1.2353 2.6137 -2.1381 34032TIP3 H258671 8.225 1.984 1.953 -0.6001 0.7723 0.0293 34033TIP3 OH258672 1.182 0.766 12.175 0.1868 -0.1504 0.3201 34033TIP3 H158673 1.116 0.723 12.229 -1.7936 0.8818 -1.1233 34033TIP3 H258674 1.184 0.714 12.094 1.7453 -0.6023 0.6093 34034TIP3 OH258675 9.331 0.783 2.475 -0.3481 0.3814 0.5688 34034TIP3 H158676 9.247 0.771 2.429 -0.6910 -0.2206 1.3318 34034TIP3 H258677 9.397 0.773 2.406 -0.8460 -0.7452 0.2267 34035TIP3 OH258678 1.481 11.152 3.985 -0.0292 -0.0882 -0.4482 34035TIP3 H158679 1.568 11.189 3.968 0.7117 -1.9241 -0.9869 34035TIP3 H258680 1.429 11.226 4.016 1.6907 1.0917 -0.1945 34036TIP3 OH258681 0.082 7.384 0.079 0.3920 -0.2970 0.0239 34036TIP3 H158682 0.059 7.332 0.156 1.2355 0.5242 0.8568 34036TIP3 H258683 0.168 7.351 0.052 0.2858 -0.3021 -0.3172 34037TIP3 OH258684 10.107 0.112 9.466 -0.2662 0.0470 -0.5076 34037TIP3 H158685 10.170 0.058 9.514 0.9114 1.3796 -0.5056 34037TIP3 H258686 10.120 0.088 9.374 -3.4288 -3.4777 -0.2644 34038TIP3 OH258687 4.208 5.180 0.693 0.0792 -0.1039 -0.0284 34038TIP3 H158688 4.138 5.188 0.628 -0.0026 0.7023 0.1447 34038TIP3 H258689 4.190 5.249 0.757 0.5327 -0.4594 0.4967 34039TIP3 OH258690 1.681 5.678 0.232 -0.9303 0.4949 0.1523 34039TIP3 H158691 1.631 5.667 0.312 2.1631 -1.6769 1.9936 34039TIP3 H258692 1.630 5.632 0.165 -1.3310 -1.9406 1.9985 34040TIP3 OH258693 3.501 4.301 11.920 -0.1770 0.1520 0.0637 34040TIP3 H158694 3.453 4.351 11.986 0.5005 0.4339 0.3621 34040TIP3 H258695 3.580 4.271 11.966 0.9566 1.4490 -0.9517 34041TIP3 OH258696 10.163 11.499 10.036 -0.2825 -0.3328 -0.5076 34041TIP3 H158697 10.214 11.548 9.972 -1.0721 -0.0490 -0.9400 34041TIP3 H258698 10.077 11.542 10.036 -0.2404 -0.1906 0.8902 34042TIP3 OH258699 6.986 3.690 3.106 0.1625 0.3372 -0.1964 34042TIP3 H158700 6.894 3.713 3.119 0.2022 -0.2407 1.3039 34042TIP3 H258701 7.005 3.716 3.016 -0.5838 3.4070 0.4283 34043TIP3 OH258702 0.859 8.425 4.330 -0.7363 0.2040 0.0694 34043TIP3 H158703 0.857 8.330 4.342 -3.8185 0.0318 -0.8372 34043TIP3 H258704 0.847 8.437 4.236 -0.5907 1.4820 0.1993 34044TIP3 OH258705 7.532 10.933 2.940 0.7324 -0.0031 0.1722 34044TIP3 H158706 7.615 10.900 2.974 -0.7301 -2.6876 1.4637 34044TIP3 H258707 7.534 10.913 2.847 2.1599 1.5111 -0.1671 34045TIP3 OH258708 10.142 0.240 1.465 0.0750 0.4447 -0.1250 34045TIP3 H158709 10.217 0.299 1.463 -0.2281 0.8230 -0.2510 34045TIP3 H258710 10.179 0.155 1.441 0.1450 0.9841 -2.0744 34046TIP3 OH258711 3.163 9.242 11.619 0.1277 -0.4505 -0.6311 34046TIP3 H158712 3.078 9.280 11.597 0.7969 0.2352 -2.1960 34046TIP3 H258713 3.196 9.297 11.690 -1.0156 -1.1766 0.5125 34047TIP3 OH258714 2.828 0.112 4.329 -0.1776 -0.0324 0.1880 34047TIP3 H158715 2.738 0.082 4.318 -0.8266 1.9350 -0.2868 34047TIP3 H258716 2.836 0.187 4.271 1.4489 0.4717 0.9927 34048TIP3 OH258717 2.660 4.685 11.913 -0.5691 -0.0276 0.3985 34048TIP3 H158718 2.631 4.741 11.985 -1.1198 1.2203 -0.7441 34048TIP3 H258719 2.592 4.694 11.847 1.5200 1.6245 -1.6763 34049TIP3 OH258720 7.280 0.231 9.026 -0.1377 0.4405 -0.0292 34049TIP3 H158721 7.250 0.269 8.944 -0.8130 0.2335 0.1166 34049TIP3 H258722 7.353 0.287 9.053 -1.2389 1.7995 0.2919 34050TIP3 OH258723 8.578 8.299 1.624 0.0153 -0.4217 0.0861 34050TIP3 H158724 8.651 8.275 1.681 -0.2369 -0.0285 0.5757 34050TIP3 H258725 8.602 8.262 1.539 1.4530 0.8406 -0.1112 34051TIP3 OH258726 4.354 1.031 0.577 0.1955 -0.0870 0.6162 34051TIP3 H158727 4.440 1.050 0.614 0.6240 -1.6432 0.4875 34051TIP3 H258728 4.350 0.935 0.573 -2.0278 -0.1235 1.7556 34052TIP3 OH258729 8.474 9.762 2.470 -0.4966 -0.1379 -0.2335 34052TIP3 H158730 8.555 9.809 2.489 -0.7664 0.9317 -1.5953 34052TIP3 H258731 8.490 9.720 2.385 -1.6619 0.8465 -0.9711 34053TIP3 OH258732 7.509 11.378 4.342 0.0043 -0.4503 0.2268 34053TIP3 H158733 7.466 11.450 4.390 -0.1176 0.5746 -1.3531 34053TIP3 H258734 7.590 11.363 4.390 0.1456 0.9103 0.4701 34054TIP3 OH258735 3.990 4.275 12.446 -0.3849 -0.1103 -0.3017 34054TIP3 H158736 4.054 4.342 12.419 -0.4794 0.3469 0.5667 34054TIP3 H258737 4.027 4.193 12.414 0.5161 0.1764 -0.0476 34055TIP3 OH258738 2.676 9.341 1.464 0.8881 -0.2456 0.2848 34055TIP3 H158739 2.657 9.260 1.511 1.7972 -0.0669 0.9997 34055TIP3 H258740 2.603 9.399 1.485 0.6806 -0.5820 0.5006 34056TIP3 OH258741 6.723 3.779 3.121 -0.1044 0.1723 -0.6478 34056TIP3 H158742 6.665 3.726 3.176 -0.1702 1.3185 0.4274 34056TIP3 H258743 6.694 3.869 3.134 1.9668 0.8168 0.0537 34057TIP3 OH258744 6.897 0.070 9.139 0.4298 0.3492 -0.1521 34057TIP3 H158745 6.831 0.079 9.070 -0.5218 -1.4514 0.4819 34057TIP3 H258746 6.854 0.103 9.218 0.4580 -0.3501 0.1598 34058TIP3 OH258747 9.168 0.935 11.310 -0.0589 0.0761 -0.2844 34058TIP3 H158748 9.247 0.989 11.318 0.5208 -0.7831 -0.0936 34058TIP3 H258749 9.187 0.856 11.360 -1.0151 -0.1804 -0.3013 34059TIP3 OH258750 6.971 8.423 0.077 1.2428 -0.3108 0.1567 34059TIP3 H158751 6.948 8.332 0.059 1.5529 -0.6083 1.2018 34059TIP3 H258752 7.064 8.429 0.055 1.2929 -0.3281 0.3588 34060TIP3 OH258753 10.232 8.140 8.599 -0.4232 0.0340 -0.2188 34060TIP3 H158754 10.275 8.099 8.524 0.7232 -0.6000 0.7365 34060TIP3 H258755 10.190 8.218 8.564 0.8059 0.2075 -1.3656 34061TIP3 OH258756 4.140 10.517 3.072 0.0562 -0.3803 0.0647 34061TIP3 H158757 4.085 10.479 3.004 -0.3383 1.1303 -0.5110 34061TIP3 H258758 4.184 10.591 3.030 1.1315 -0.4439 1.0084 34062TIP3 OH258759 2.929 7.976 0.942 -0.4337 0.0215 0.3231 34062TIP3 H158760 2.943 7.890 0.901 -0.5095 -0.0369 0.4206 34062TIP3 H258761 3.016 8.017 0.940 0.3621 -1.2891 3.0960 34063TIP3 OH258762 1.753 7.679 13.502 0.0255 -0.3071 0.5078 34063TIP3 H158763 1.742 7.711 13.592 1.4105 -0.2516 0.6670 34063TIP3 H258764 1.821 7.613 13.508 1.8638 1.3421 -0.8435 34064TIP3 OH258765 8.600 3.370 12.896 0.1026 -0.1083 0.9925 34064TIP3 H158766 8.510 3.396 12.876 0.1463 0.5417 1.5951 34064TIP3 H258767 8.635 3.443 12.948 0.7060 -0.7469 1.4948 34065TIP3 OH258768 0.709 5.162 13.222 0.0608 0.3380 -0.0664 34065TIP3 H158769 0.727 5.068 13.222 0.6951 0.4359 -1.6617 34065TIP3 H258770 0.614 5.168 13.231 0.0191 -0.4522 0.0883 34066TIP3 OH258771 5.852 11.485 1.635 -0.1007 0.3157 -0.2166 34066TIP3 H158772 5.834 11.543 1.561 -0.2870 -0.8531 -1.1187 34066TIP3 H258773 5.866 11.399 1.596 0.5143 -0.1971 1.0585 34067TIP3 OH258774 4.280 3.231 4.786 -0.4052 0.4655 0.3116 34067TIP3 H158775 4.264 3.189 4.870 0.5887 -1.3637 -0.3529 34067TIP3 H258776 4.192 3.249 4.751 -1.0063 -2.4353 0.0361 34068TIP3 OH258777 6.325 0.125 2.230 -0.7454 0.0828 -0.6946 34068TIP3 H158778 6.393 0.187 2.256 -1.6052 0.2355 1.4283 34068TIP3 H258779 6.259 0.179 2.186 -1.9087 0.9497 1.9163 34069TIP3 OH258780 8.123 2.614 5.146 0.0263 -0.1474 0.4809 34069TIP3 H158781 8.214 2.625 5.118 0.3293 2.4228 2.2053 34069TIP3 H258782 8.113 2.519 5.155 2.6171 -0.5009 0.5091 34070TIP3 OH258783 9.160 9.344 1.066 0.2413 -0.3813 -0.9043 34070TIP3 H158784 9.065 9.332 1.061 0.0439 0.6776 -0.0111 34070TIP3 H258785 9.180 9.404 0.995 0.0351 0.4067 -0.3186 34071TIP3 OH258786 9.187 5.742 0.396 -0.1307 -0.1309 0.1301 34071TIP3 H158787 9.212 5.826 0.356 -1.3376 0.9414 1.5134 34071TIP3 H258788 9.263 5.686 0.383 0.5826 1.0461 -1.1522 34072TIP3 OH258789 6.737 6.840 12.676 -0.6520 -0.2071 -0.4888 34072TIP3 H158790 6.817 6.856 12.626 0.3503 0.0433 1.1194 34072TIP3 H258791 6.667 6.873 12.621 0.5443 1.5016 -1.0644 34073TIP3 OH258792 2.425 7.812 4.226 0.5265 0.2579 0.0013 34073TIP3 H158793 2.382 7.843 4.305 -1.1723 0.8355 -1.1104 34073TIP3 H258794 2.476 7.886 4.195 2.5070 -0.4507 1.3617 34074TIP3 OH258795 7.175 7.008 3.342 -0.2271 0.2514 -0.0835 34074TIP3 H158796 7.135 7.005 3.429 -0.4336 1.2608 -0.1320 34074TIP3 H258797 7.127 7.076 3.296 0.3821 0.2486 -0.7411 34075TIP3 OH258798 6.255 6.965 3.393 -0.5487 0.9830 0.0316 34075TIP3 H158799 6.244 6.883 3.440 1.3745 -0.3849 -1.6860 34075TIP3 H258800 6.305 7.021 3.453 -2.2267 1.0958 1.3741 34076TIP3 OH258801 2.951 9.569 3.348 -0.4443 -0.4615 -0.1159 34076TIP3 H158802 3.022 9.509 3.324 1.0937 0.9794 0.6526 34076TIP3 H258803 2.989 9.656 3.338 -1.7127 0.3193 1.4915 34077TIP3 OH258804 5.180 5.735 4.373 0.3025 -0.8571 -0.2985 34077TIP3 H158805 5.189 5.824 4.409 1.0180 0.0176 -2.4849 34077TIP3 H258806 5.247 5.685 4.420 1.3562 0.2885 -0.5021 34078TIP3 OH258807 10.946 11.550 0.689 -0.1433 -0.2405 -0.2109 34078TIP3 H158808 10.975 11.641 0.702 -1.3305 -0.1389 2.3337 34078TIP3 H258809 11.007 11.515 0.624 0.7534 2.1706 -0.7955 34079TIP3 OH258810 7.085 11.067 4.376 -0.0589 -0.4917 0.0231 34079TIP3 H158811 7.165 11.052 4.326 -0.7777 -0.8671 -1.0395 34079TIP3 H258812 7.060 10.980 4.409 0.4438 -0.2398 1.1130 34080TIP3 OH258813 9.471 4.408 10.622 0.1512 0.4451 0.1735 34080TIP3 H158814 9.496 4.316 10.614 0.1899 0.2477 1.9969 34080TIP3 H258815 9.410 4.409 10.697 -3.0132 1.3523 -2.1993 34081TIP3 OH258816 8.061 2.318 11.033 0.1494 0.6591 0.4161 34081TIP3 H158817 7.979 2.369 11.032 0.3270 0.9645 1.0502 34081TIP3 H258818 8.127 2.378 10.999 0.1713 0.5143 0.2005 34082TIP3 OH258819 0.386 1.654 10.539 -0.0591 -0.4536 0.5040 34082TIP3 H158820 0.436 1.583 10.497 0.1872 0.3665 -0.6143 34082TIP3 H258821 0.306 1.661 10.487 1.7709 2.9618 -2.2559 34083TIP3 OH258822 10.942 2.431 10.067 -0.2913 0.0766 0.3261 34083TIP3 H158823 10.932 2.357 10.126 -3.0427 -0.1009 -0.2298 34083TIP3 H258824 10.858 2.477 10.071 -0.0859 0.8778 -2.3345 34084TIP3 OH258825 1.469 7.381 2.271 -0.1951 0.9834 0.2366 34084TIP3 H158826 1.478 7.288 2.293 -0.3880 0.9452 0.1524 34084TIP3 H258827 1.417 7.382 2.191 3.1184 0.9232 -2.1143 34085TIP3 OH258828 3.421 9.423 3.127 -0.1526 -0.6131 0.2886 34085TIP3 H158829 3.412 9.373 3.046 0.0426 -0.5223 0.2090 34085TIP3 H258830 3.388 9.365 3.195 0.7270 -1.1250 0.2872 34086TIP3 OH258831 0.879 7.978 2.222 -0.2478 -0.2454 0.9981 34086TIP3 H158832 0.784 7.990 2.220 -0.3543 -0.7543 2.1508 34086TIP3 H258833 0.911 8.054 2.271 0.2901 1.6111 -1.9961 34087TIP3 OH258834 8.654 8.027 2.017 -0.4660 0.2518 0.3665 34087TIP3 H158835 8.703 8.083 2.077 -0.7130 1.1022 -0.2043 34087TIP3 H258836 8.718 7.963 1.984 -0.4658 -0.6316 1.9972 34088TIP3 OH258837 6.783 10.174 3.230 0.3884 0.5444 -0.5064 34088TIP3 H158838 6.774 10.149 3.322 0.9550 -2.7876 -1.2296 34088TIP3 H258839 6.859 10.231 3.228 0.6926 0.2470 1.0378 34089TIP3 OH258840 4.512 8.223 1.320 -0.4555 0.1780 -0.1779 34089TIP3 H158841 4.565 8.156 1.364 0.7379 0.5194 -1.0481 34089TIP3 H258842 4.446 8.247 1.385 -0.6389 -1.5143 0.3084 34090TIP3 OH258843 4.734 10.456 3.094 -0.5753 0.7423 -0.3309 34090TIP3 H158844 4.748 10.541 3.136 -0.2768 0.0446 1.0198 34090TIP3 H258845 4.701 10.399 3.164 0.7195 -0.6788 -0.8197 34091TIP3 OH258846 5.415 8.007 12.297 0.2875 -0.6813 -0.2918 34091TIP3 H158847 5.453 8.094 12.286 0.4695 -0.9046 -1.6606 34091TIP3 H258848 5.490 7.950 12.312 0.1656 -0.6069 0.6294 34092TIP3 OH258849 6.807 8.505 3.890 0.1394 -0.1547 -0.6313 34092TIP3 H158850 6.744 8.435 3.908 0.0482 -0.1994 -1.1040 34092TIP3 H258851 6.816 8.552 3.973 -1.6438 0.7726 -0.9256 34093TIP3 OH258852 0.442 5.680 3.394 -0.6930 -0.0769 -0.1315 34093TIP3 H158853 0.354 5.660 3.360 -0.8010 0.5875 -0.2523 34093TIP3 H258854 0.460 5.768 3.362 -0.7110 0.4891 1.3611 34094TIP3 OH258855 3.583 1.794 2.023 -0.0889 -0.5672 -0.1627 34094TIP3 H158856 3.573 1.715 2.075 -0.4211 1.1055 2.5129 34094TIP3 H258857 3.652 1.843 2.067 -1.2098 1.4787 -0.5515 34095TIP3 OH258858 5.119 1.383 12.881 0.0965 0.1420 -0.1170 34095TIP3 H158859 5.214 1.378 12.890 -0.0076 0.2879 1.3286 34095TIP3 H258860 5.087 1.301 12.920 -0.5000 1.5515 2.6167 34096TIP3 OH258861 9.206 5.303 1.677 0.4719 -0.2782 -0.1193 34096TIP3 H158862 9.202 5.210 1.654 0.1007 -0.0427 -1.0652 34096TIP3 H258863 9.164 5.309 1.762 -2.2820 -0.5813 -1.3360 34097TIP3 OH258864 7.763 4.013 11.794 0.6831 0.2788 -0.4779 34097TIP3 H158865 7.844 4.060 11.773 0.5046 0.7652 -0.1011 34097TIP3 H258866 7.694 4.077 11.779 0.5571 0.7606 1.7856 34098TIP3 OH258867 2.953 11.616 12.051 0.2077 0.2855 -0.1990 34098TIP3 H158868 3.037 11.570 12.056 0.6171 0.9143 -0.9986 34098TIP3 H258869 2.945 11.659 12.136 -0.0110 -0.9457 0.4238 34099TIP3 OH258870 7.215 11.229 0.757 0.6168 0.0712 0.5774 34099TIP3 H158871 7.160 11.269 0.690 1.6825 2.0437 0.7922 34099TIP3 H258872 7.216 11.136 0.736 -2.0513 0.0743 0.0737 34100TIP3 OH258873 0.686 4.254 1.041 0.1399 -0.1287 -0.3374 34100TIP3 H158874 0.673 4.339 0.999 0.0513 0.3113 0.5582 34100TIP3 H258875 0.674 4.191 0.970 -0.9903 0.5447 -0.7817 34101TIP3 OH258876 9.694 10.994 10.158 -0.1795 0.9858 -0.4018 34101TIP3 H158877 9.667 11.001 10.249 0.1832 -0.6907 -0.1223 34101TIP3 H258878 9.789 10.982 10.162 0.0240 2.2058 -1.0966 34102TIP3 OH258879 2.453 1.611 12.584 -0.1748 -0.6511 0.1418 34102TIP3 H158880 2.489 1.545 12.644 2.0111 -0.4585 -0.8585 34102TIP3 H258881 2.500 1.596 12.502 -0.0111 1.7891 -0.2633 34103TIP3 OH258882 -0.030 4.430 1.486 -0.4516 -0.3443 0.5272 34103TIP3 H158883 0.039 4.462 1.544 -1.1855 2.6683 -0.0715 34103TIP3 H258884 0.016 4.379 1.420 1.2260 1.2436 0.3839 34104TIP3 OH258885 8.852 9.185 3.953 -0.0798 0.2367 0.4355 34104TIP3 H158886 8.877 9.273 3.927 0.5967 -0.3847 -1.1461 34104TIP3 H258887 8.756 9.188 3.958 -0.0896 0.9310 -0.0570 34105TIP3 OH258888 9.970 11.540 4.531 -0.1081 -0.1294 0.3308 34105TIP3 H158889 10.054 11.562 4.573 -0.7134 0.6545 1.1774 34105TIP3 H258890 9.994 11.512 4.443 0.9509 1.5750 0.0251 34106TIP3 OH258891 7.957 1.268 3.432 -0.1317 0.3620 -0.0329 34106TIP3 H158892 8.040 1.316 3.425 0.1843 -0.4050 -2.1638 34106TIP3 H258893 7.971 1.207 3.505 1.1728 0.2924 -0.3136 34107TIP3 OH258894 10.220 10.369 0.154 -0.2885 0.3175 0.0137 34107TIP3 H158895 10.193 10.422 0.080 -0.5226 0.4805 0.2130 34107TIP3 H258896 10.294 10.318 0.122 -1.3824 -0.8005 -0.8123 34108TIP3 OH258897 6.515 4.233 0.581 0.1344 -0.7364 0.0195 34108TIP3 H158898 6.426 4.215 0.551 -0.1057 1.2102 -0.5780 34108TIP3 H258899 6.507 4.244 0.675 -0.5264 0.6726 -0.1732 34109TIP3 OH258900 8.908 11.451 3.742 -0.0206 -0.0097 -0.4002 34109TIP3 H158901 8.819 11.452 3.708 -0.0223 -1.4816 -0.5373 34109TIP3 H258902 8.898 11.431 3.835 0.1046 1.3351 -0.0915 34110TIP3 OH258903 1.017 8.646 0.788 -0.8418 -0.6073 -0.1280 34110TIP3 H158904 0.977 8.728 0.760 0.5171 0.6622 1.4991 34110TIP3 H258905 1.045 8.604 0.707 -2.2116 0.1499 -1.0384 34111TIP3 OH258906 2.795 10.518 9.198 0.6106 -0.4894 -0.0144 34111TIP3 H158907 2.798 10.452 9.267 -1.2787 -1.0915 -0.4545 34111TIP3 H258908 2.828 10.598 9.240 -1.2770 -0.6099 1.9008 34112TIP3 OH258909 3.949 7.070 9.948 -0.1337 0.3445 -0.2729 34112TIP3 H158910 3.959 7.127 10.024 1.7557 0.8069 -0.8201 34112TIP3 H258911 4.010 6.998 9.964 -0.7540 -0.2892 -0.7021 34113TIP3 OH258912 2.332 8.423 1.678 -0.3003 0.9967 -0.4237 34113TIP3 H158913 2.354 8.495 1.737 1.5993 0.3121 -0.2510 34113TIP3 H258914 2.274 8.367 1.729 -1.4843 2.1640 -0.4297 34114TIP3 OH258915 7.835 1.620 12.193 -0.0215 -0.0669 -0.6689 34114TIP3 H158916 7.813 1.527 12.180 0.5236 -0.1505 -0.9825 34114TIP3 H258917 7.925 1.619 12.226 -0.4527 0.2858 0.5775 34115TIP3 OH258918 7.318 1.807 1.733 0.3735 -0.2146 0.5754 34115TIP3 H158919 7.233 1.774 1.761 -1.0521 0.1833 -2.7005 34115TIP3 H258920 7.352 1.738 1.676 0.8976 0.7480 -0.3143 34116TIP3 OH258921 6.197 9.480 11.391 0.4074 -0.2182 0.0428 34116TIP3 H158922 6.277 9.431 11.376 -0.7049 -2.1949 0.1782 34116TIP3 H258923 6.190 9.539 11.316 1.5935 -0.5555 -0.3503 34117TIP3 OH258924 8.279 6.800 0.878 -0.0156 0.7962 -0.2796 34117TIP3 H158925 8.232 6.769 0.801 -0.5546 0.1123 0.3105 34117TIP3 H258926 8.274 6.895 0.872 -1.9039 0.7609 0.0031 34118TIP3 OH258927 2.779 7.344 9.601 -0.4110 0.1772 -0.0536 34118TIP3 H158928 2.771 7.384 9.514 0.5061 2.3239 0.7693 34118TIP3 H258929 2.696 7.362 9.644 0.5809 3.0021 0.9313 34119TIP3 OH258930 3.108 10.167 5.407 0.4122 0.3192 0.0261 34119TIP3 H158931 3.087 10.193 5.496 2.6675 2.1014 0.1394 34119TIP3 H258932 3.058 10.227 5.352 -0.6385 -0.4952 0.0641 34120TIP3 OH258933 8.569 10.793 9.660 -0.5200 0.2153 0.1517 34120TIP3 H158934 8.588 10.809 9.568 -2.0847 0.3765 -0.1716 34120TIP3 H258935 8.485 10.748 9.660 -0.5490 0.2204 1.5004 34121TIP3 OH258936 10.833 1.546 12.324 -0.2580 -0.2999 -0.3352 34121TIP3 H158937 10.859 1.573 12.237 0.9431 0.2821 0.1788 34121TIP3 H258938 10.767 1.610 12.351 -1.2707 -0.9835 -1.1267 34122TIP3 OH258939 9.870 6.974 1.000 -0.0748 -0.6696 -0.2694 34122TIP3 H158940 9.864 7.026 0.920 2.4192 -1.2511 -0.9300 34122TIP3 H258941 9.923 6.897 0.975 -0.5751 -1.6695 1.5492 34123TIP3 OH258942 6.096 9.636 9.098 0.0303 -0.6178 0.3084 34123TIP3 H158943 6.035 9.708 9.081 2.1224 0.8086 -1.7277 34123TIP3 H258944 6.067 9.565 9.041 0.5981 0.2791 -1.1361 34124TIP3 OH258945 7.531 3.038 4.861 0.3957 -0.5475 0.3177 34124TIP3 H158946 7.583 2.978 4.915 0.0581 -1.5934 -0.4843 34124TIP3 H258947 7.455 2.986 4.834 -0.8250 0.7733 1.0225 34125TIP3 OH258948 5.375 1.617 12.694 0.0024 -0.2640 0.5626 34125TIP3 H158949 5.317 1.693 12.699 0.3852 0.1015 -0.2739 34125TIP3 H258950 5.425 1.631 12.613 0.1961 -1.3253 0.4894 34126TIP3 OH258951 8.306 5.675 9.132 0.4110 -0.3377 0.3260 34126TIP3 H158952 8.365 5.680 9.057 -0.5330 1.3539 -0.3403 34126TIP3 H258953 8.219 5.666 9.094 0.0058 -0.4105 1.2430 34127TIP3 OH258954 1.097 8.842 3.428 0.4325 -0.3323 -0.1815 34127TIP3 H158955 1.167 8.834 3.492 0.8530 1.4818 -0.3371 34127TIP3 H258956 1.141 8.872 3.348 -0.3312 -0.6509 -0.7333 34128TIP3 OH258957 9.509 10.107 12.575 -0.5046 -0.0804 -0.5042 34128TIP3 H158958 9.416 10.084 12.579 -0.2066 -1.1160 1.2109 34128TIP3 H258959 9.530 10.140 12.662 0.8614 -0.3996 -0.6909 34129TIP3 OH258960 4.233 8.266 2.991 0.6816 -0.3410 -0.1130 34129TIP3 H158961 4.270 8.332 2.932 2.1877 -1.0085 0.0351 34129TIP3 H258962 4.288 8.269 3.068 -1.4005 0.6735 1.4329 34130TIP3 OH258963 10.258 6.817 3.425 -0.5649 0.6660 0.0834 34130TIP3 H158964 10.288 6.726 3.426 -1.0729 0.4981 0.6985 34130TIP3 H258965 10.339 6.869 3.431 -0.1708 0.2984 -1.5453 34131TIP3 OH258966 0.330 3.965 9.983 0.1388 0.5865 -0.8008 34131TIP3 H158967 0.285 3.936 9.904 1.2217 0.5399 -1.4285 34131TIP3 H258968 0.280 3.926 10.055 -1.4793 1.4703 -1.3917 34132TIP3 OH258969 9.175 11.525 0.375 -0.1263 0.2501 0.3740 34132TIP3 H158970 9.254 11.482 0.343 1.0101 2.4139 0.0662 34132TIP3 H258971 9.196 11.552 0.465 -1.0490 -0.3482 0.7954 34133TIP3 OH258972 6.723 7.888 2.176 0.5098 0.2749 0.5846 34133TIP3 H158973 6.765 7.974 2.174 -0.6528 0.9170 1.9620 34133TIP3 H258974 6.655 7.893 2.108 -0.8948 1.2378 1.9633 34134TIP3 OH258975 7.447 9.240 3.291 -0.1955 0.2386 0.0212 34134TIP3 H158976 7.480 9.179 3.356 0.1794 -0.2673 -0.6349 34134TIP3 H258977 7.485 9.324 3.315 1.8483 -0.3750 -0.8700 34135TIP3 OH258978 6.840 0.935 3.186 -0.9832 -0.2252 -0.2769 34135TIP3 H158979 6.907 0.907 3.249 -0.4822 -0.6568 -0.9897 34135TIP3 H258980 6.889 0.958 3.107 -1.6679 -0.5644 -0.8136 34136TIP3 OH258981 10.132 8.149 2.462 0.1753 -0.6609 -0.5000 34136TIP3 H158982 10.056 8.092 2.476 0.3482 -0.9413 -0.6905 34136TIP3 H258983 10.099 8.219 2.406 0.3523 -1.4611 -1.6515 34137TIP3 OH258984 4.180 8.019 1.039 0.3996 -0.1205 0.5542 34137TIP3 H158985 4.136 8.097 1.004 1.0214 0.2978 0.6913 34137TIP3 H258986 4.146 8.010 1.128 -1.9889 -1.7902 -0.4043 34138TIP3 OH258987 8.787 6.838 2.795 -0.2693 0.3225 -0.4800 34138TIP3 H158988 8.833 6.765 2.838 -0.5204 1.0495 1.0995 34138TIP3 H258989 8.747 6.798 2.718 0.4915 -0.9772 -0.2473 34139TIP3 OH258990 6.141 2.013 12.269 -0.2181 0.1613 0.2342 34139TIP3 H158991 6.153 1.921 12.294 0.2926 0.1752 0.0502 34139TIP3 H258992 6.219 2.057 12.302 0.7669 0.0792 -1.8166 34140TIP3 OH258993 11.386 7.359 1.205 -0.2501 0.1098 0.5987 34140TIP3 H158994 11.395 7.438 1.152 -1.0436 -0.7427 -0.8988 34140TIP3 H258995 11.475 7.339 1.234 0.2399 0.5853 -0.5064 34141TIP3 OH258996 0.850 9.394 3.301 0.0044 0.2898 -0.5137 34141TIP3 H158997 0.783 9.462 3.303 -0.0434 0.2328 0.9914 34141TIP3 H258998 0.872 9.380 3.393 -1.4462 -3.1316 -0.5299 34142TIP3 OH258999 9.922 8.680 3.653 -0.0365 -0.1580 0.0654 34142TIP3 H159000 9.939 8.771 3.631 -1.2999 -0.0488 -0.5592 34142TIP3 H259001 9.963 8.630 3.582 -0.4247 -0.0137 -0.2621 34143TIP3 OH259002 10.659 0.731 12.337 -0.2670 -0.4340 0.0567 34143TIP3 H159003 10.651 0.706 12.429 -1.8210 0.8568 0.3116 34143TIP3 H259004 10.646 0.826 12.337 -0.2636 -0.4150 -1.5004 34144TIP3 OH259005 10.650 11.503 11.914 0.3120 -0.3152 -0.0988 34144TIP3 H159006 10.606 11.587 11.920 -0.7252 -0.9116 1.0552 34144TIP3 H259007 10.726 11.512 11.971 -0.1019 -0.3352 0.4596 34145TIP3 OH259008 5.749 1.111 2.562 -0.4050 -0.0601 -0.1309 34145TIP3 H159009 5.741 1.201 2.529 2.3010 0.6737 0.8645 34145TIP3 H259010 5.732 1.055 2.486 0.9335 1.4114 -1.5955 34146TIP3 OH259011 4.952 0.004 1.523 -0.6761 -0.1032 0.6271 34146TIP3 H159012 4.906 0.007 1.439 1.4384 -0.8430 -0.6397 34146TIP3 H259013 5.018 0.074 1.517 -2.8006 2.3852 3.2512 34147TIP3 OH259014 7.226 0.237 12.729 -0.6974 0.7126 0.3514 34147TIP3 H159015 7.151 0.178 12.726 0.7077 -1.1505 -0.0537 34147TIP3 H259016 7.263 0.233 12.641 0.7446 0.3772 0.9471 34148TIP3 OH259017 0.390 1.419 10.829 0.5565 -0.0178 -0.2736 34148TIP3 H159018 0.375 1.334 10.871 2.4915 -0.2349 0.0625 34148TIP3 H259019 0.455 1.462 10.884 0.0851 1.4328 -0.8005 34149TIP3 OH259020 9.164 6.816 10.894 -0.4672 0.5056 0.2681 34149TIP3 H159021 9.226 6.871 10.848 -0.6693 0.0560 -0.5740 34149TIP3 H259022 9.111 6.776 10.824 0.3413 -1.5516 0.7628 34150TIP3 OH259023 8.347 2.178 0.346 0.0300 -0.3366 0.2758 34150TIP3 H159024 8.360 2.227 0.426 2.0854 -0.0340 -0.1995 34150TIP3 H259025 8.408 2.216 0.283 2.2542 -3.8042 0.0506 34151TIP3 OH259026 3.698 9.367 11.121 0.1530 -0.2353 -0.6178 34151TIP3 H159027 3.648 9.311 11.062 0.6665 0.7427 -2.0322 34151TIP3 H259028 3.672 9.339 11.209 -1.9596 -0.5600 -1.2904 34152TIP3 OH259029 8.082 4.582 1.314 0.1274 0.1741 -0.4352 34152TIP3 H159030 8.080 4.512 1.380 -1.2131 -0.4556 -1.1004 34152TIP3 H259031 8.117 4.541 1.236 -3.2336 -0.6620 -1.6966 34153TIP3 OH259032 8.932 11.530 1.871 0.2989 -0.4317 0.3303 34153TIP3 H159033 8.899 11.489 1.951 1.3272 -3.5334 -0.7015 34153TIP3 H259034 9.025 11.509 1.869 0.8307 1.7411 -0.4992 34154TIP3 OH259035 0.509 4.122 3.819 -0.0236 0.0874 0.1305 34154TIP3 H159036 0.458 4.190 3.863 0.3335 0.1821 0.4073 34154TIP3 H259037 0.597 4.132 3.854 -0.5189 -2.4680 2.5765 34155TIP3 OH259038 3.495 4.855 2.379 -0.1899 -0.0712 -0.0915 34155TIP3 H159039 3.514 4.905 2.299 -0.2326 -0.4016 -0.3071 34155TIP3 H259040 3.556 4.891 2.444 -0.2443 0.2877 -0.2365 34156TIP3 OH259041 11.008 4.016 9.597 0.4094 0.4754 0.1652 34156TIP3 H159042 11.032 4.108 9.606 0.5582 0.5774 -1.0713 34156TIP3 H259043 11.078 3.977 9.546 -0.0075 -0.1632 0.0653 34157TIP3 OH259044 0.536 1.359 2.224 0.2709 0.0797 0.0728 34157TIP3 H159045 0.567 1.350 2.314 0.6936 0.6173 -0.0124 34157TIP3 H259046 0.497 1.274 2.203 0.1081 -0.0209 0.7833 34158TIP3 OH259047 6.698 10.673 11.579 -0.1197 -0.3557 0.3002 34158TIP3 H159048 6.701 10.708 11.490 0.3295 1.7429 1.0800 34158TIP3 H259049 6.769 10.608 11.581 -0.8212 -1.2110 -1.1389 34159TIP3 OH259050 5.788 5.093 3.621 0.1324 -1.0893 0.1845 34159TIP3 H159051 5.782 5.020 3.682 -0.6795 -0.3601 0.9960 34159TIP3 H259052 5.713 5.082 3.563 -0.0972 -0.7964 0.4254 34160TIP3 OH259053 6.451 2.823 3.193 -0.6357 0.3114 -0.1306 34160TIP3 H159054 6.379 2.761 3.181 -0.7318 -0.0507 1.9749 34160TIP3 H259055 6.526 2.780 3.151 -0.9898 -0.6711 0.2065 34161TIP3 OH259056 11.413 5.052 11.481 0.0725 0.5743 0.5456 34161TIP3 H159057 11.354 4.982 11.453 1.5172 0.1599 -1.6960 34161TIP3 H259058 11.455 5.017 11.560 -0.8440 -0.1271 0.7459 34162TIP3 OH259059 0.244 2.561 9.565 0.1596 -0.1847 0.0278 34162TIP3 H159060 0.269 2.561 9.472 -2.7019 -0.0914 -0.8251 34162TIP3 H259061 0.202 2.476 9.578 -0.8754 0.4385 0.8153 34163TIP3 OH259062 7.000 6.069 9.908 0.3640 0.1513 0.1811 34163TIP3 H159063 6.984 6.089 9.816 0.0498 0.3761 0.2830 34163TIP3 H259064 6.982 5.975 9.916 -2.2114 0.6009 0.5473 34164TIP3 OH259065 7.803 8.051 2.197 -0.3872 0.1224 -0.1947 34164TIP3 H159066 7.830 8.123 2.140 0.3139 0.7777 0.9171 34164TIP3 H259067 7.767 7.986 2.138 -0.9263 1.3338 -1.2531 34165TIP3 OH259068 9.586 1.085 1.846 -0.4377 -0.0782 -0.1898 34165TIP3 H159069 9.502 1.060 1.806 -0.5307 -1.0860 0.5814 34165TIP3 H259070 9.612 1.164 1.800 -1.8913 0.3423 -0.3506 34166TIP3 OH259071 3.411 9.859 3.878 0.2430 -0.5337 0.5369 34166TIP3 H159072 3.443 9.931 3.824 0.2588 -1.2693 -0.4696 34166TIP3 H259073 3.490 9.813 3.906 0.2425 -0.0796 1.3218 34167TIP3 OH259074 9.192 4.138 0.908 0.0439 -0.1022 0.0432 34167TIP3 H159075 9.191 4.195 0.985 0.3920 0.2800 -0.2266 34167TIP3 H259076 9.103 4.104 0.902 0.0837 -0.3409 0.7647 34168TIP3 OH259077 6.479 6.934 2.613 -0.7376 0.4438 0.0946 34168TIP3 H159078 6.410 6.953 2.550 -0.5741 0.9347 0.0601 34168TIP3 H259079 6.476 6.839 2.624 -0.2044 0.2407 -1.2910 34169TIP3 OH259080 2.311 1.051 12.102 -0.2340 0.4867 -0.1864 34169TIP3 H159081 2.276 0.982 12.158 -0.1235 -1.1220 -2.0050 34169TIP3 H259082 2.330 1.123 12.162 -1.3144 -0.6681 1.6368 34170TIP3 OH259083 8.783 8.852 1.355 -0.1102 0.2557 -0.0577 34170TIP3 H159084 8.794 8.922 1.419 -1.1288 -0.1973 0.6313 34170TIP3 H259085 8.862 8.858 1.300 0.6191 0.8692 1.0129 34171TIP3 OH259086 5.624 0.751 0.566 0.1703 -0.3368 -0.5572 34171TIP3 H159087 5.702 0.708 0.530 0.9989 3.0347 -3.3342 34171TIP3 H259088 5.607 0.705 0.648 3.6257 -2.7969 -0.9920 34172TIP3 OH259089 5.828 4.481 8.978 0.0917 -0.4148 -0.2037 34172TIP3 H159090 5.763 4.538 8.936 -1.6983 -1.4535 1.0269 34172TIP3 H259091 5.840 4.409 8.917 -0.2061 -0.3984 -0.2844 34173TIP3 OH259092 5.096 7.509 11.876 -0.7910 0.0204 0.1250 34173TIP3 H159093 5.028 7.446 11.853 -0.8222 -0.1159 0.5919 34173TIP3 H259094 5.083 7.582 11.815 -1.3618 0.0011 0.2239 34174TIP3 OH259095 4.858 8.443 2.063 0.2414 0.4333 0.3331 34174TIP3 H159096 4.856 8.490 1.979 0.6402 -0.6099 -0.2875 34174TIP3 H259097 4.767 8.435 2.089 0.0652 0.1544 -0.3606 34175TIP3 OH259098 9.173 10.691 12.112 -0.3203 0.4316 -0.5928 34175TIP3 H159099 9.162 10.640 12.192 0.8438 -0.3691 -0.9232 34175TIP3 H259100 9.083 10.708 12.081 -0.7419 -0.4250 0.1300 34176TIP3 OH259101 0.428 3.935 0.681 -0.7209 -0.3326 -0.6352 34176TIP3 H159102 0.394 3.929 0.592 0.3511 -0.9408 -1.0243 34176TIP3 H259103 0.519 3.905 0.674 -0.8060 -1.0145 0.7740 34177TIP3 OH259104 4.107 10.938 3.257 0.5638 0.2641 -0.5760 34177TIP3 H159105 4.067 11.020 3.282 2.2928 0.3458 2.3976 34177TIP3 H259106 4.034 10.881 3.231 -0.9485 1.7256 0.3533 34178TIP3 OH259107 0.364 1.561 3.856 -0.4673 0.5462 0.3002 34178TIP3 H159108 0.453 1.528 3.865 -0.3436 0.4653 -1.0186 34178TIP3 H259109 0.360 1.637 3.914 0.2116 0.1023 0.9478 34179TIP3 OH259110 6.491 6.890 4.496 -0.0386 0.0770 -0.2047 34179TIP3 H159111 6.450 6.976 4.483 1.1392 1.1659 2.3859 34179TIP3 H259112 6.584 6.907 4.488 0.1614 -1.2539 -0.8800 34180TIP3 OH259113 1.480 1.111 1.675 0.2475 -0.1307 0.7456 34180TIP3 H159114 1.538 1.181 1.647 -1.5484 0.2934 -2.4283 34180TIP3 H259115 1.397 1.155 1.693 -0.2992 -1.1806 0.8904 34181TIP3 OH259116 7.156 10.370 4.490 -0.1274 0.2855 -0.3467 34181TIP3 H159117 7.169 10.464 4.481 1.7405 0.2974 1.6947 34181TIP3 H259118 7.063 10.357 4.473 -0.5743 2.5925 0.0395 34182TIP3 OH259119 2.147 1.239 1.943 0.2295 -0.2232 0.1150 34182TIP3 H159120 2.235 1.203 1.941 -0.4081 -1.8817 -1.2376 34182TIP3 H259121 2.093 1.169 1.979 -0.7873 0.0697 -0.7742 34183TIP3 OH259122 9.322 10.325 9.141 -0.1526 0.6642 -0.3941 34183TIP3 H159123 9.304 10.289 9.054 0.0161 -1.4405 0.3966 34183TIP3 H259124 9.290 10.258 9.202 -1.9745 2.8468 1.2539 34184TIP3 OH259125 11.430 3.152 2.910 0.2431 0.8314 0.1800 34184TIP3 H159126 11.413 3.153 2.816 2.2198 2.6599 -0.2482 34184TIP3 H259127 11.405 3.239 2.940 -1.2390 -0.0334 1.5799 34185TIP3 OH259128 9.421 5.270 11.614 0.4964 -0.1303 -0.0334 34185TIP3 H159129 9.327 5.277 11.633 0.7149 1.4732 0.6864 34185TIP3 H259130 9.440 5.177 11.621 -1.1961 -0.5959 -1.0451 34186TIP3 OH259131 5.486 8.206 4.509 -0.0665 -0.0226 0.2775 34186TIP3 H159132 5.496 8.139 4.442 -0.3670 0.7091 -0.5033 34186TIP3 H259133 5.436 8.275 4.467 0.8983 1.0433 0.8288 34187TIP3 OH259134 0.627 4.455 12.187 -0.0160 -0.9512 -0.3444 34187TIP3 H159135 0.715 4.492 12.188 0.0845 -1.1727 -0.8491 34187TIP3 H259136 0.569 4.531 12.185 0.1719 -0.8111 -0.4741 34188TIP3 OH259137 0.128 10.821 3.024 0.1364 -0.0783 0.1553 34188TIP3 H159138 0.149 10.755 2.957 -0.5519 -1.0486 0.8677 34188TIP3 H259139 0.111 10.770 3.103 3.4494 1.1182 1.8492 34189TIP3 OH259140 2.298 4.963 0.816 0.3240 -0.0722 0.8941 34189TIP3 H159141 2.305 4.923 0.730 3.3881 -0.0362 0.9981 34189TIP3 H259142 2.312 4.892 0.878 -1.2311 0.0118 1.3886 34190TIP3 OH259143 3.446 7.957 4.966 -0.1038 0.6080 -0.1048 34190TIP3 H159144 3.354 7.977 4.981 0.1925 0.6914 1.7709 34190TIP3 H259145 3.494 8.015 5.024 1.0080 -1.2876 0.9829 34191TIP3 OH259146 3.563 7.188 0.475 0.8483 0.6539 0.1720 34191TIP3 H159147 3.523 7.158 0.557 0.4901 -1.0780 -0.5837 34191TIP3 H259148 3.621 7.116 0.450 0.7889 1.0584 -1.1918 34192TIP3 OH259149 10.733 4.844 12.829 0.3853 0.1639 -0.4218 34192TIP3 H159150 10.644 4.816 12.851 0.9629 0.1254 2.2135 34192TIP3 H259151 10.725 4.883 12.743 -2.4553 1.3019 0.2381 34193TIP3 OH259152 6.660 5.086 11.607 -0.7757 -0.5397 -0.1419 34193TIP3 H159153 6.637 5.100 11.699 0.5806 -0.4952 0.2132 34193TIP3 H259154 6.749 5.122 11.599 0.6968 -3.8937 -0.5098 34194TIP3 OH259155 7.556 10.359 9.389 -0.5122 -0.3880 0.5774 34194TIP3 H159156 7.460 10.366 9.386 -0.4295 0.8127 0.2398 34194TIP3 H259157 7.573 10.287 9.451 -1.6232 -0.4903 0.7861 34195TIP3 OH259158 3.911 2.016 11.724 0.1948 -0.2902 -0.2710 34195TIP3 H159159 3.933 2.102 11.689 0.2197 -0.7047 -1.2983 34195TIP3 H259160 3.909 1.958 11.648 0.5301 -1.2783 0.4421 34196TIP3 OH259161 0.743 0.277 11.884 0.1448 0.1377 0.4375 34196TIP3 H159162 0.714 0.320 11.803 0.5418 2.2103 1.3214 34196TIP3 H259163 0.662 0.249 11.927 -0.0331 -2.0099 -1.1292 34197TIP3 OH259164 7.491 1.313 3.080 -0.2945 -0.6661 -0.1014 34197TIP3 H159165 7.513 1.230 3.038 0.7781 -1.4460 1.8592 34197TIP3 H259166 7.540 1.379 3.030 -2.3447 -0.9199 -2.6382 34198TIP3 OH259167 10.037 1.216 12.093 -0.1342 0.3756 -0.2203 34198TIP3 H159168 9.989 1.212 12.176 0.3874 -1.5988 0.0400 34198TIP3 H259169 10.081 1.131 12.087 -0.9626 0.0530 -3.0000 34199TIP3 OH259170 0.995 7.944 13.015 0.0295 -0.3653 -0.5751 34199TIP3 H159171 0.967 7.960 12.925 2.6480 1.4946 -1.1843 34199TIP3 H259172 1.052 7.867 13.008 0.5098 -0.0147 -0.6108 34200TIP3 OH259173 3.246 9.441 4.627 -0.6547 0.3714 0.2881 34200TIP3 H159174 3.326 9.398 4.596 -0.7820 0.0311 0.4289 34200TIP3 H259175 3.188 9.440 4.551 -0.5819 0.4834 0.2300 34201TIP3 OH259176 8.153 11.245 0.687 0.1419 0.1556 0.0495 34201TIP3 H159177 8.071 11.197 0.679 0.2565 -0.0525 0.1030 34201TIP3 H259178 8.214 11.197 0.632 0.0661 0.6812 -0.5045 34202TIP3 OH259179 9.722 4.376 1.185 -0.1467 -0.0685 -0.3992 34202TIP3 H159180 9.735 4.383 1.280 -0.2013 -0.7737 -0.3315 34202TIP3 H259181 9.631 4.347 1.176 -0.3218 0.5576 -0.6942 34203TIP3 OH259182 5.895 5.193 2.621 -0.1590 0.5182 -0.9823 34203TIP3 H159183 5.856 5.117 2.664 -0.1600 0.2520 -1.4514 34203TIP3 H259184 5.925 5.248 2.694 -1.1573 0.6006 -0.6109 34204TIP3 OH259185 9.449 3.788 3.256 -0.3786 -0.0956 1.0279 34204TIP3 H159186 9.449 3.694 3.273 -1.0400 0.0274 1.7374 34204TIP3 H259187 9.485 3.827 3.335 1.0823 0.1862 0.2551 34205TIP3 OH259188 4.325 10.785 13.225 -0.5225 0.1909 0.2793 34205TIP3 H159189 4.241 10.831 13.223 -0.6191 0.0145 0.2127 34205TIP3 H259190 4.384 10.839 13.172 -0.8137 -0.1035 -0.3666 34206TIP3 OH259191 9.588 1.431 11.126 0.0919 -0.4341 0.1127 34206TIP3 H159192 9.530 1.401 11.196 -0.0364 -0.3555 0.0393 34206TIP3 H259193 9.591 1.526 11.136 -2.5691 0.0097 -1.9971 34207TIP3 OH259194 7.626 7.779 8.999 0.7729 0.3033 -0.2492 34207TIP3 H159195 7.542 7.736 8.982 1.6598 -1.4594 -0.3439 34207TIP3 H259196 7.617 7.866 8.960 -0.4993 -0.3610 -1.5122 34208TIP3 OH259197 5.327 10.377 3.986 -0.6555 -0.0351 0.3771 34208TIP3 H159198 5.415 10.411 3.974 -1.3380 1.7305 0.0953 34208TIP3 H259199 5.310 10.325 3.907 -0.3368 0.7184 -0.2032 34209TIP3 OH259200 10.365 8.264 9.047 0.1409 0.1080 -0.6561 34209TIP3 H159201 10.346 8.219 8.965 -1.2051 -0.1419 -0.2297 34209TIP3 H259202 10.342 8.355 9.030 -0.1450 0.0548 -0.5550 34210TIP3 OH259203 2.918 10.939 5.609 -0.5706 -0.2056 0.2674 34210TIP3 H159204 2.970 10.909 5.535 -0.2104 -0.2557 0.5371 34210TIP3 H259205 2.962 11.019 5.638 -1.0409 0.1244 0.0726 34211TIP3 OH259206 11.428 1.042 0.975 0.6034 0.0561 0.4981 34211TIP3 H159207 11.498 1.089 0.927 0.0253 -0.3325 -0.7715 34211TIP3 H259208 11.373 1.005 0.906 -1.5159 1.2816 1.4508 34212TIP3 OH259209 4.115 3.019 0.268 -0.0169 0.0042 -0.0010 34212TIP3 H159210 4.073 2.977 0.192 -1.9466 -0.6449 1.3521 34212TIP3 H259211 4.176 2.953 0.300 0.6932 0.2197 -0.8773 34213TIP3 OH259212 11.254 10.543 3.819 0.7807 0.1139 0.8415 34213TIP3 H159213 11.322 10.493 3.864 1.7299 -0.9265 -1.5622 34213TIP3 H259214 11.188 10.478 3.795 -0.8663 1.0226 2.6459 34214TIP3 OH259215 2.280 3.929 0.035 -0.0260 0.6236 1.3101 34214TIP3 H159216 2.267 3.857 0.098 -1.7183 2.3009 3.0194 34214TIP3 H259217 2.193 3.968 0.025 0.6128 1.6706 -0.5749 34215TIP3 OH259218 5.438 2.209 9.904 -0.3934 -0.6529 0.2409 34215TIP3 H159219 5.479 2.188 9.988 0.3538 1.8794 0.5909 34215TIP3 H259220 5.345 2.194 9.919 -0.1265 -1.8123 0.9612 34216TIP3 OH259221 3.988 8.824 12.731 -0.2219 -0.1670 -0.0521 34216TIP3 H159222 3.906 8.803 12.776 -0.3091 -1.3204 -0.7077 34216TIP3 H259223 3.962 8.881 12.658 -0.0771 1.7291 1.3000 34217TIP3 OH259224 6.721 10.615 13.324 -0.1266 0.5870 -0.3681 34217TIP3 H159225 6.811 10.588 13.303 -0.3212 0.9482 -1.7737 34217TIP3 H259226 6.667 10.541 13.296 -0.3528 0.8363 -0.5947 34218TIP3 OH259227 2.026 11.246 0.470 -0.4741 -0.5592 0.1793 34218TIP3 H159228 2.099 11.237 0.530 0.4840 -1.3771 -1.0394 34218TIP3 H259229 2.001 11.155 0.449 0.0261 -0.3462 -1.5366 34219TIP3 OH259230 11.457 1.528 13.212 -0.9232 -0.4377 -0.1557 34219TIP3 H159231 11.474 1.608 13.261 2.3233 -0.2783 -1.2816 34219TIP3 H259232 11.362 1.517 13.216 -1.0914 0.8932 3.9002 34220TIP3 OH259233 3.714 2.414 10.269 -0.2655 0.3464 0.0536 34220TIP3 H159234 3.705 2.509 10.281 -0.2129 0.3615 -0.0229 34220TIP3 H259235 3.776 2.405 10.196 -0.1167 0.2520 0.1917 34221TIP3 OH259236 6.813 5.238 0.672 -0.2478 0.1721 0.6344 34221TIP3 H159237 6.794 5.181 0.597 1.7122 1.2354 -0.7322 34221TIP3 H259238 6.903 5.217 0.696 0.3680 2.3343 0.3801 34222TIP3 OH259239 3.988 1.693 0.454 -0.0095 0.0009 -0.3083 34222TIP3 H159240 3.984 1.787 0.468 1.4452 0.1991 -0.9484 34222TIP3 H259241 4.021 1.658 0.537 0.3417 0.1774 -0.3692 34223TIP3 OH259242 10.868 2.542 3.996 0.4834 0.2788 0.1262 34223TIP3 H159243 10.959 2.528 3.967 -0.5707 -1.9256 -2.5716 34223TIP3 H259244 10.864 2.499 4.081 2.0539 0.7864 0.4954 34224TIP3 OH259245 8.755 7.172 13.315 -0.2167 0.0806 0.4875 34224TIP3 H159246 8.678 7.163 13.260 0.4790 -3.1230 -0.1807 34224TIP3 H259247 8.827 7.140 13.261 1.5284 2.2643 1.3503 34225TIP3 OH259248 5.182 0.034 11.323 0.1487 -0.0623 -0.1787 34225TIP3 H159249 5.096 0.035 11.281 0.3353 0.8679 -0.5748 34225TIP3 H259250 5.199 0.126 11.344 1.2510 -0.1725 -0.5305 34226TIP3 OH259251 10.645 0.196 3.569 -0.5569 -0.4089 0.1020 34226TIP3 H159252 10.648 0.274 3.624 0.1614 -0.9809 0.8922 34226TIP3 H259253 10.553 0.189 3.543 -0.4511 1.3048 -0.9026 34227TIP3 OH259254 6.296 9.927 0.790 0.9614 -0.1341 -0.0603 34227TIP3 H159255 6.228 9.951 0.727 0.7173 -0.8548 -0.0785 34227TIP3 H259256 6.253 9.865 0.849 1.0877 0.7839 1.0291 34228TIP3 OH259257 0.342 2.063 3.691 -0.5277 0.1817 0.7737 34228TIP3 H159258 0.391 2.134 3.649 0.7562 0.1139 2.0765 34228TIP3 H259259 0.331 2.092 3.781 0.4061 -1.4401 1.4472 34229TIP3 OH259260 4.602 7.587 13.367 -0.2485 0.0362 -0.0387 34229TIP3 H159261 4.572 7.678 13.365 2.1290 0.8655 -0.9869 34229TIP3 H259262 4.544 7.542 13.306 0.5250 1.6544 -2.1117 34230TIP3 OH259263 4.938 1.670 0.994 -0.3099 -0.1813 0.3589 34230TIP3 H159264 4.903 1.627 0.917 0.2179 1.1304 -0.6559 34230TIP3 H259265 4.868 1.731 1.022 -0.2543 -0.1950 0.5309 34231TIP3 OH259266 9.393 9.933 13.402 0.0184 0.1906 0.1464 34231TIP3 H159267 9.457 10.003 13.412 1.6350 -0.6877 -2.7136 34231TIP3 H259268 9.437 9.855 13.436 0.2070 -0.2863 -1.1469 34232TIP3 OH259269 8.564 6.439 0.221 -0.4834 0.8206 -0.1634 34232TIP3 H159270 8.500 6.370 0.204 -0.4751 0.2191 1.8997 34232TIP3 H259271 8.515 6.520 0.212 -0.6204 0.5744 -2.1172 34233TIP3 OH259272 3.169 0.358 11.118 0.5614 -0.0143 0.3747 34233TIP3 H159273 3.151 0.281 11.172 0.4932 0.4573 1.0318 34233TIP3 H259274 3.134 0.335 11.031 -2.5980 0.5318 1.3628 34234TIP3 OH259275 9.410 0.248 3.467 0.4291 0.1681 0.4509 34234TIP3 H159276 9.420 0.251 3.372 -1.6242 -2.3288 0.0668 34234TIP3 H259277 9.457 0.169 3.494 0.8365 0.7500 1.5037 34235TIP3 OH259278 10.942 2.070 1.883 0.0323 0.3806 -0.7392 34235TIP3 H159279 10.922 1.982 1.852 2.2858 -0.0381 -1.1562 34235TIP3 H259280 10.943 2.124 1.804 -1.6189 0.8915 -0.4552 34236TIP3 OH259281 0.907 2.248 2.691 -0.5665 0.2252 0.1833 34236TIP3 H159282 0.823 2.238 2.647 -0.8068 1.3151 0.3791 34236TIP3 H259283 0.897 2.198 2.772 -0.0578 -1.9408 -1.0206 34237TIP3 OH259284 7.653 1.263 2.705 -0.0091 -0.0822 -0.9359 34237TIP3 H159285 7.652 1.172 2.733 2.1506 -0.1689 -1.0118 34237TIP3 H259286 7.562 1.281 2.681 -0.9326 -1.5209 1.1648 34238TIP3 OH259287 1.279 5.326 2.715 0.2758 0.2359 -0.1632 34238TIP3 H159288 1.295 5.247 2.766 -0.7990 -0.7909 -1.3305 34238TIP3 H259289 1.187 5.348 2.732 0.4098 0.9156 -0.2747 34239TIP3 OH259290 5.519 9.128 13.092 0.2259 -0.3864 -0.0636 34239TIP3 H159291 5.470 9.191 13.144 1.2407 -1.0805 1.8451 34239TIP3 H259292 5.600 9.172 13.070 0.3129 -0.5093 0.0069 34240TIP3 OH259293 8.158 2.967 9.661 0.4422 0.3834 0.1770 34240TIP3 H159294 8.242 3.012 9.650 -0.0643 0.9581 -1.5382 34240TIP3 H259295 8.102 3.003 9.593 -0.7350 -1.1142 0.3066 34241TIP3 OH259296 11.123 2.156 0.747 -0.1683 0.4901 0.0120 34241TIP3 H159297 11.181 2.190 0.815 0.7487 -0.1342 -0.4406 34241TIP3 H259298 11.093 2.233 0.699 -0.4056 0.8871 0.7959 34242TIP3 OH259299 1.095 6.590 1.220 -0.3420 0.0565 0.4814 34242TIP3 H159300 1.078 6.583 1.314 2.1752 -0.3721 0.9902 34242TIP3 H259301 1.167 6.529 1.204 1.3934 2.3352 -1.1019 34243TIP3 OH259302 4.026 11.193 3.228 -0.4398 0.1664 0.1824 34243TIP3 H159303 4.033 11.216 3.320 2.3712 -0.0914 0.1393 34243TIP3 H259304 3.950 11.241 3.196 -0.3540 1.7631 2.2271 34244TIP3 OH259305 7.263 2.642 12.962 0.1495 -0.1730 -0.1754 34244TIP3 H159306 7.307 2.586 13.027 1.1925 0.6351 -0.1541 34244TIP3 H259307 7.189 2.589 12.932 0.0701 -0.8578 1.1219 34245TIP3 OH259308 7.575 11.136 2.433 0.0862 0.0707 -0.0054 34245TIP3 H159309 7.598 11.050 2.399 -0.3972 0.3548 -1.0761 34245TIP3 H259310 7.606 11.197 2.366 -0.3305 0.6841 0.3538 34246TIP3 OH259311 0.796 6.100 1.111 0.3225 -0.4595 -0.2639 34246TIP3 H159312 0.758 6.012 1.118 -0.2199 -0.1098 2.4165 34246TIP3 H259313 0.885 6.090 1.146 0.2940 0.0179 -0.0463 34247TIP3 OH259314 7.951 2.722 13.057 0.2399 0.5433 0.2028 34247TIP3 H159315 8.032 2.712 13.106 1.2402 1.2450 -1.2184 34247TIP3 H259316 7.945 2.816 13.038 0.2415 0.2478 -1.4975 34248TIP3 OH259317 11.261 10.643 10.535 -0.0794 -0.4605 -0.4068 34248TIP3 H159318 11.260 10.739 10.540 0.3937 -0.4997 0.5389 34248TIP3 H259319 11.169 10.618 10.543 -0.3018 -0.0636 -1.4622 34249TIP3 OH259320 9.670 1.926 0.021 0.6366 0.1093 -0.4873 34249TIP3 H159321 9.677 1.945 0.114 0.9649 -3.3342 0.3386 34249TIP3 H259322 9.758 1.943 -0.014 0.5696 1.2025 -0.1579 34250TIP3 OH259323 1.450 2.491 11.792 -0.2529 0.4159 -0.0377 34250TIP3 H159324 1.461 2.477 11.698 0.9887 0.8497 0.0222 34250TIP3 H259325 1.466 2.405 11.832 -1.4542 0.0775 -0.2535 34251TIP3 OH259326 8.697 1.219 2.763 -0.3473 0.4120 -0.5605 34251TIP3 H159327 8.738 1.303 2.741 0.1806 0.3146 0.0246 34251TIP3 H259328 8.605 1.240 2.777 -0.3427 0.7807 -1.0608 34252TIP3 OH259329 8.143 7.935 4.957 0.2480 0.2719 0.0607 34252TIP3 H159330 8.108 8.024 4.963 -0.2170 0.0441 0.9044 34252TIP3 H259331 8.074 7.880 4.992 0.5193 -0.4392 -0.4891 34253TIP3 OH259332 0.262 0.378 2.085 -0.0301 -0.5979 0.4689 34253TIP3 H159333 0.190 0.378 2.147 1.6581 -2.8568 2.6562 34253TIP3 H259334 0.327 0.436 2.123 0.8303 -1.6183 0.6072 34254TIP3 OH259335 8.299 10.817 4.686 0.4611 0.0660 0.1615 34254TIP3 H159336 8.228 10.830 4.749 0.6281 -0.0202 0.3692 34254TIP3 H259337 8.377 10.848 4.732 0.6995 -0.6903 0.2715 34255TIP3 OH259338 2.921 8.323 0.159 -0.1197 0.0903 -0.7771 34255TIP3 H159339 2.899 8.245 0.209 -1.2000 0.5616 -0.4942 34255TIP3 H259340 2.862 8.321 0.083 -0.5250 0.8746 -0.5040 34256TIP3 OH259341 2.619 9.671 13.113 0.3096 0.0660 0.1053 34256TIP3 H159342 2.526 9.686 13.098 0.4415 0.3957 -0.4045 34256TIP3 H259343 2.630 9.682 13.207 -0.4828 -1.7118 0.4493 34257TIP3 OH259344 3.007 10.170 12.134 0.3400 0.3008 0.0732 34257TIP3 H159345 2.933 10.206 12.183 -0.9152 1.7257 -2.6992 34257TIP3 H259346 3.008 10.218 12.052 3.9068 -0.2046 -0.3620 34258TIP3 OH259347 3.573 7.938 4.086 0.7942 -0.2601 -0.3504 34258TIP3 H159348 3.596 7.942 3.993 1.2533 -1.1665 -0.2856 34258TIP3 H259349 3.486 7.898 4.087 1.5602 -2.0042 -0.3111 34259TIP3 OH259350 2.972 7.362 11.969 0.6214 -0.4847 -0.0609 34259TIP3 H159351 2.995 7.440 11.918 1.3939 -1.4310 -1.2313 34259TIP3 H259352 3.045 7.302 11.954 0.3640 -1.1891 1.3661 34260TIP3 OH259353 1.809 2.694 12.789 -0.3889 0.2121 0.3733 34260TIP3 H159354 1.778 2.771 12.836 1.2078 0.0474 1.7821 34260TIP3 H259355 1.754 2.623 12.820 1.6976 -0.2516 3.5291 34261TIP3 OH259356 8.618 9.632 10.349 0.8815 -0.1797 1.1250 34261TIP3 H159357 8.527 9.604 10.355 0.9709 -0.6222 0.4732 34261TIP3 H259358 8.653 9.617 10.437 0.5345 -0.7560 1.1674 34262TIP3 OH259359 10.383 5.756 3.045 -0.2901 -0.3528 -0.1930 34262TIP3 H159360 10.474 5.784 3.040 -0.4975 0.5874 0.8830 34262TIP3 H259361 10.357 5.743 2.954 0.2266 1.7136 -0.6830 34263TIP3 OH259362 8.056 7.913 11.823 0.8216 -0.3247 -0.3562 34263TIP3 H159363 8.119 7.842 11.839 -1.0046 -1.8527 0.4021 34263TIP3 H259364 7.976 7.868 11.795 -0.2738 1.4794 -0.2345 34264TIP3 OH259365 10.067 11.396 1.988 -0.0351 -0.1828 0.3114 34264TIP3 H159366 10.039 11.488 1.982 0.0227 -0.2048 -0.4321 34264TIP3 H259367 10.125 11.384 1.913 -0.9071 -1.1233 -0.2396 34265TIP3 OH259368 2.726 6.555 0.523 -0.0196 -0.4528 0.0575 34265TIP3 H159369 2.754 6.463 0.515 1.1403 -0.3513 2.2930 34265TIP3 H259370 2.664 6.555 0.595 1.1961 0.7388 1.1510 34266TIP3 OH259371 7.106 5.555 10.776 -0.1863 0.1269 0.1525 34266TIP3 H159372 7.095 5.474 10.727 -1.8530 -0.1456 0.9170 34266TIP3 H259373 7.139 5.528 10.861 -0.6845 0.2484 0.3875 34267TIP3 OH259374 4.995 2.163 12.122 -0.7538 -0.8661 0.1920 34267TIP3 H159375 4.912 2.184 12.080 -1.3207 1.3021 2.1845 34267TIP3 H259376 4.975 2.091 12.181 -1.1612 -0.5833 0.4040 34268TIP3 OH259377 8.516 3.721 3.100 0.4621 0.5467 -0.7883 34268TIP3 H159378 8.537 3.644 3.153 0.3088 1.0240 -0.0118 34268TIP3 H259379 8.423 3.738 3.119 -0.2428 -0.5588 -2.9041 34269TIP3 OH259380 0.404 2.177 2.128 -0.3170 0.4945 0.3474 34269TIP3 H159381 0.468 2.200 2.061 -1.1591 -0.1173 -0.6850 34269TIP3 H259382 0.450 2.191 2.211 0.0949 3.2281 -0.2619 34270TIP3 OH259383 3.573 5.288 2.928 -0.6535 0.1990 -0.1126 34270TIP3 H159384 3.611 5.358 2.876 -1.2093 0.2920 -0.4007 34270TIP3 H259385 3.520 5.238 2.866 -0.3321 -0.4306 0.1043 34271TIP3 OH259386 2.781 4.385 1.247 0.2798 -0.3562 -0.8086 34271TIP3 H159387 2.806 4.473 1.275 0.0127 -0.4895 -0.1198 34271TIP3 H259388 2.731 4.398 1.166 -1.9176 0.3609 0.5864 34272TIP3 OH259389 9.143 9.078 2.268 0.1507 -0.5069 -0.1386 34272TIP3 H159390 9.066 9.021 2.264 -0.7972 0.7562 -1.1010 34272TIP3 H259391 9.154 9.097 2.361 -2.5891 1.6004 -0.1019 34273TIP3 OH259392 5.408 0.504 3.758 -0.2591 -0.5533 -0.5442 34273TIP3 H159393 5.485 0.531 3.807 -0.6968 2.9988 -1.5620 34273TIP3 H259394 5.334 0.534 3.810 -1.0001 -2.7073 -0.2505 34274TIP3 OH259395 3.492 7.459 1.322 0.1723 0.4654 0.4617 34274TIP3 H159396 3.526 7.440 1.409 0.7803 1.8340 0.5442 34274TIP3 H259397 3.561 7.426 1.263 0.2470 0.4951 0.5316 34275TIP3 OH259398 6.179 8.817 4.510 -0.1599 0.2581 -0.5733 34275TIP3 H159399 6.135 8.791 4.591 -0.3703 0.1364 -0.7250 34275TIP3 H259400 6.240 8.746 4.493 -2.2376 -1.2833 -2.1468 34276TIP3 OH259401 11.507 7.506 2.416 0.0478 0.2481 0.7352 34276TIP3 H159402 11.475 7.568 2.481 1.1255 -0.3815 1.9264 34276TIP3 H259403 11.602 7.517 2.417 0.0421 1.1910 -1.7781 34277TIP3 OH259404 2.557 5.986 1.711 0.6297 0.1540 -0.3479 34277TIP3 H159405 2.563 5.983 1.616 2.5914 -2.8106 -0.2686 34277TIP3 H259406 2.638 5.945 1.741 -0.2548 0.3524 2.5958 34278TIP3 OH259407 10.048 4.147 13.500 -0.2463 -0.2804 -0.7017 34278TIP3 H159408 9.956 4.120 13.500 -0.7503 1.2408 -2.4612 34278TIP3 H259409 10.071 4.152 13.407 1.3754 0.1604 -0.2959 34279TIP3 OH259410 0.556 6.327 3.993 0.3737 -0.1983 -0.8379 34279TIP3 H159411 0.632 6.384 3.980 1.1329 -0.4024 1.9500 34279TIP3 H259412 0.485 6.387 4.018 0.5703 -0.2657 -0.0928 34280TIP3 OH259413 10.752 9.368 2.663 0.4026 -0.2448 0.0935 34280TIP3 H159414 10.828 9.418 2.689 -0.4712 -0.1853 2.8364 34280TIP3 H259415 10.772 9.278 2.689 -1.9542 0.3495 5.1783 34281TIP3 OH259416 9.679 6.957 2.192 0.1712 -0.4096 0.1504 34281TIP3 H159417 9.681 6.862 2.204 0.1687 -0.5677 -1.0047 34281TIP3 H259418 9.725 6.992 2.269 -0.2073 -1.3149 0.8023 34282TIP3 OH259419 11.286 2.591 12.497 -1.3028 -0.3734 0.6672 34282TIP3 H159420 11.363 2.540 12.472 -0.9453 -0.9673 2.7857 34282TIP3 H259421 11.292 2.672 12.445 0.8532 -0.3316 0.9174 34283TIP3 OH259422 3.257 3.119 12.225 0.0144 0.2367 0.2310 34283TIP3 H159423 3.284 3.190 12.167 -0.7664 0.1202 -0.2954 34283TIP3 H259424 3.174 3.088 12.188 -0.5864 0.2532 1.4990 34284TIP3 OH259425 1.131 5.806 3.400 0.7719 -0.2912 -0.1800 34284TIP3 H159426 1.201 5.742 3.389 0.9587 -0.2770 0.8057 34284TIP3 H259427 1.150 5.874 3.335 1.2754 -0.6294 -0.3911 34285TIP3 OH259428 1.263 6.553 2.644 -0.1807 0.4279 -0.1969 34285TIP3 H159429 1.232 6.622 2.585 -0.3943 1.0444 0.6120 34285TIP3 H259430 1.246 6.588 2.731 0.1664 -0.4532 0.2281 34286TIP3 OH259431 0.631 2.253 0.751 0.1624 -0.2828 0.4270 34286TIP3 H159432 0.692 2.180 0.752 -0.5250 -0.8847 -0.1830 34286TIP3 H259433 0.665 2.315 0.816 1.5363 -0.4912 -0.0711 34287TIP3 OH259434 4.505 4.052 2.661 0.1362 0.0828 -0.0191 34287TIP3 H159435 4.445 4.022 2.729 -0.1703 0.6529 -0.0302 34287TIP3 H259436 4.527 3.974 2.611 1.0496 -0.5132 1.2563 34288TIP3 OH259437 8.590 2.115 1.800 0.3075 -0.5791 0.0400 34288TIP3 H159438 8.578 2.126 1.894 1.5709 -0.0802 0.1617 34288TIP3 H259439 8.606 2.021 1.789 1.3883 -0.4637 0.4923 34289TIP3 OH259440 6.644 9.097 0.621 0.2720 -0.0860 -0.4287 34289TIP3 H159441 6.718 9.142 0.580 -0.2217 0.4550 -0.7411 34289TIP3 H259442 6.684 9.026 0.671 1.0083 0.2470 -0.5318 34290TIP3 OH259443 3.818 6.654 10.208 -0.1735 0.2707 0.0374 34290TIP3 H159444 3.792 6.731 10.157 -1.4392 0.1162 0.4251 34290TIP3 H259445 3.894 6.684 10.258 -1.1646 1.5502 0.8335 34291TIP3 OH259446 2.713 8.489 2.690 -0.2536 0.4009 0.6938 34291TIP3 H159447 2.705 8.411 2.634 0.1874 1.8318 -1.4939 34291TIP3 H259448 2.705 8.562 2.629 0.6921 2.0594 2.4799 34292TIP3 OH259449 6.971 10.377 13.494 0.2260 -0.4298 0.2380 34292TIP3 H159450 6.960 10.376 13.399 0.0140 1.4512 0.2115 34292TIP3 H259451 6.888 10.343 13.528 -0.7109 1.2842 -0.2329 34293TIP3 OH259452 7.386 10.570 3.805 0.0114 -0.7726 -0.5695 34293TIP3 H159453 7.452 10.512 3.844 1.3548 1.5450 0.8659 34293TIP3 H259454 7.303 10.542 3.844 0.8274 -0.8145 1.2217 34294TIP3 OH259455 4.320 0.422 13.572 0.2230 -0.4155 -0.2610 34294TIP3 H159456 4.376 0.350 13.544 -0.3421 -0.5297 -1.1260 34294TIP3 H259457 4.346 0.496 13.517 -0.7553 -0.5879 -0.9923 34295TIP3 OH259458 5.368 8.867 10.791 0.2670 0.4369 -0.7410 34295TIP3 H159459 5.322 8.950 10.778 0.4943 0.5702 -0.6876 34295TIP3 H259460 5.384 8.863 10.885 -0.0981 0.1458 -0.6904 34296TIP3 OH259461 3.282 1.871 4.523 -0.2458 -0.5365 -0.1692 34296TIP3 H159462 3.334 1.886 4.602 -1.9465 0.3649 0.8310 34296TIP3 H259463 3.276 1.775 4.517 0.2733 -0.6259 0.5343 34297TIP3 OH259464 6.934 6.040 1.772 0.3897 0.1791 -0.3568 34297TIP3 H159465 6.846 6.070 1.752 0.0840 -0.3207 0.2104 34297TIP3 H259466 6.928 6.005 1.861 1.3532 0.9255 0.0291 34298TIP3 OH259467 0.315 11.562 2.072 -0.2794 0.3779 -0.0004 34298TIP3 H159468 0.229 11.588 2.039 -0.1082 1.5646 0.4439 34298TIP3 H259469 0.303 11.474 2.105 -1.0131 0.0428 -1.1009 34299TIP3 OH259470 5.263 1.735 9.892 0.1263 -0.0060 -0.2940 34299TIP3 H159471 5.263 1.668 9.961 0.7057 0.3648 0.0690 34299TIP3 H259472 5.355 1.742 9.866 -0.1256 -0.3784 -1.3439 34300TIP3 OH259473 6.036 7.656 1.690 0.6218 -0.2401 -0.1578 34300TIP3 H159474 6.062 7.630 1.601 -0.7240 1.4156 -1.0906 34300TIP3 H259475 5.946 7.688 1.681 0.7137 0.6741 1.6625 34301TIP3 OH259476 10.826 1.335 10.484 0.0102 -0.1452 0.0316 34301TIP3 H159477 10.907 1.283 10.487 0.0061 -0.1124 1.6928 34301TIP3 H259478 10.757 1.269 10.478 0.0007 -0.4048 2.2102 34302TIP3 OH259479 9.388 11.074 11.736 -0.1238 0.1122 0.0052 34302TIP3 H159480 9.386 10.990 11.690 -1.1033 -0.1374 0.4592 34302TIP3 H259481 9.351 11.054 11.822 -0.5054 1.0342 0.0675 34303TIP3 OH259482 3.066 6.570 4.625 0.4536 -0.2444 -0.7136 34303TIP3 H159483 3.148 6.530 4.598 1.8346 1.6682 0.3952 34303TIP3 H259484 3.076 6.663 4.604 -1.7660 -0.0647 -1.2808 34304TIP3 OH259485 0.416 9.063 5.385 -0.1585 -0.1155 -0.0209 34304TIP3 H159486 0.496 9.034 5.343 -0.9908 -0.2998 -1.5482 34304TIP3 H259487 0.414 9.158 5.371 0.4133 0.0966 1.1744 34305TIP3 OH259488 4.679 1.121 3.545 -0.7480 0.0818 0.3892 34305TIP3 H159489 4.633 1.152 3.623 -0.5012 -0.9594 0.9648 34305TIP3 H259490 4.619 1.060 3.504 0.4912 -2.1837 1.7729 34306TIP3 OH259491 5.019 3.071 2.010 -0.4558 0.0855 0.7374 34306TIP3 H159492 5.058 3.157 2.026 0.3968 0.1492 -1.4439 34306TIP3 H259493 4.940 3.090 1.958 -1.4609 -0.3258 2.0540 34307TIP3 OH259494 9.222 8.022 1.362 0.5646 0.2611 -0.4690 34307TIP3 H159495 9.312 8.021 1.396 0.0453 -0.7724 0.9994 34307TIP3 H259496 9.211 8.109 1.325 2.4093 0.1639 -1.3837 34308TIP3 OH259497 5.412 4.992 3.145 0.1197 -0.7835 0.7727 34308TIP3 H159498 5.455 4.909 3.123 2.0466 0.4783 -0.4899 34308TIP3 H259499 5.328 4.988 3.099 -0.8750 -2.9276 2.5723 34309TIP3 OH259500 2.649 2.955 13.007 0.4138 -0.5545 -0.0008 34309TIP3 H159501 2.721 3.016 13.023 -1.9032 2.1856 0.9420 34309TIP3 H259502 2.628 2.921 13.094 -1.6647 1.5243 0.3931 34310TIP3 OH259503 7.498 -0.023 3.612 -0.4601 -0.1058 -0.5388 34310TIP3 H159504 7.452 0.053 3.578 -1.4039 -0.3246 0.2024 34310TIP3 H259505 7.487 -0.018 3.707 0.2657 -0.6633 -0.4149 34311TIP3 OH259506 4.747 8.532 3.100 -0.0470 0.3994 0.7367 34311TIP3 H159507 4.737 8.526 3.005 0.4142 1.7175 0.5817 34311TIP3 H259508 4.658 8.535 3.134 -0.2445 2.1882 0.1488 34312TIP3 OH259509 11.602 6.548 3.278 -0.2884 -0.1520 0.3589 34312TIP3 H159510 11.546 6.525 3.352 -0.2175 -3.5026 -0.4619 34312TIP3 H259511 11.542 6.574 3.208 -0.4490 1.2762 0.9961 34313TIP3 OH259512 9.502 7.987 3.564 0.1416 0.5654 0.1272 34313TIP3 H159513 9.475 8.044 3.492 -1.5281 -0.7683 -0.3917 34313TIP3 H259514 9.596 8.002 3.573 0.7851 -0.3448 -3.4533 34314TIP3 OH259515 9.653 8.408 4.317 0.1578 -0.0280 -0.1953 34314TIP3 H159516 9.746 8.425 4.299 0.2903 0.5718 0.9648 34314TIP3 H259517 9.624 8.353 4.245 1.2266 0.4108 -0.9834 34315TIP3 OH259518 3.634 9.075 4.325 -0.1443 0.2116 -0.8798 34315TIP3 H159519 3.596 8.998 4.368 0.9917 -0.4703 -1.0545 34315TIP3 H259520 3.593 9.077 4.239 -0.7856 0.2787 -0.5727 34316TIP3 OH259521 2.767 10.632 5.341 0.1293 -0.3915 -0.5905 34316TIP3 H159522 2.836 10.649 5.405 -0.2931 -1.8315 0.2941 34316TIP3 H259523 2.686 10.653 5.387 -0.0909 0.7420 -1.4351 34317TIP3 OH259524 2.085 7.016 2.078 0.0639 0.0808 0.3279 34317TIP3 H159525 2.013 6.967 2.040 -0.0236 0.1400 0.4145 34317TIP3 H259526 2.045 7.064 2.151 0.4813 -1.0622 1.3414 34318TIP3 OH259527 1.212 7.817 2.839 -0.2786 -0.7277 0.7370 34318TIP3 H159528 1.220 7.898 2.888 -0.0823 -0.7645 0.7663 34318TIP3 H259529 1.251 7.837 2.754 -0.2865 -0.7719 0.7231 34319TIP3 OH259530 7.385 7.518 11.966 0.6321 -0.8722 0.0123 34319TIP3 H159531 7.292 7.498 11.979 0.6977 -1.1575 0.0325 34319TIP3 H259532 7.412 7.561 12.047 -0.1409 1.6040 -0.9366 34320TIP3 OH259533 3.399 5.650 1.922 0.3460 0.3102 -0.4151 34320TIP3 H159534 3.325 5.618 1.975 1.3109 0.1881 0.9204 34320TIP3 H259535 3.450 5.571 1.903 2.4654 0.8062 2.4649 34321TIP3 OH259536 11.556 7.664 1.871 0.1201 0.3100 -0.8883 34321TIP3 H159537 11.462 7.676 1.861 0.0697 -0.3267 -1.2320 34321TIP3 H259538 11.593 7.752 1.864 -0.3686 0.4624 -1.7234 34322TIP3 OH259539 4.554 4.781 3.149 0.2995 0.4452 0.0246 34322TIP3 H159540 4.583 4.872 3.148 -1.0466 0.9198 1.0856 34322TIP3 H259541 4.603 4.740 3.078 -0.6021 2.4864 -1.8958 34323TIP3 OH259542 4.261 11.383 4.376 0.5168 -0.0304 -0.1949 34323TIP3 H159543 4.331 11.369 4.440 0.0890 0.2220 0.3367 34323TIP3 H259544 4.199 11.440 4.421 1.1931 1.8708 -1.5610 34324TIP3 OH259545 8.167 2.388 4.560 -0.2241 0.0058 -0.1585 34324TIP3 H159546 8.185 2.473 4.599 -0.8841 0.7051 -1.3109 34324TIP3 H259547 8.072 2.387 4.548 -0.1592 -0.6478 -0.6854 34325TIP3 OH259548 7.415 4.529 3.895 -0.2116 0.7715 -0.7580 34325TIP3 H159549 7.500 4.541 3.852 0.2177 1.5775 0.2722 34325TIP3 H259550 7.435 4.532 3.989 -1.1569 -0.7041 -0.4783 34326TIP3 OH259551 3.313 2.299 9.517 -0.0527 -0.2550 -0.4129 34326TIP3 H159552 3.304 2.286 9.612 0.2217 0.8784 -0.2139 34326TIP3 H259553 3.326 2.211 9.482 -2.3483 -0.9711 0.3331 34327TIP3 OH259554 4.605 11.420 2.001 -0.2419 0.9644 0.2023 34327TIP3 H159555 4.609 11.513 1.980 1.7603 1.1982 1.4444 34327TIP3 H259556 4.636 11.414 2.091 -0.5898 -0.8917 0.2357 34328TIP3 OH259557 3.731 3.450 0.673 -0.2721 -0.2319 -0.3257 34328TIP3 H159558 3.641 3.467 0.645 0.3429 0.3836 -2.0207 34328TIP3 H259559 3.783 3.462 0.594 1.5790 1.6699 1.0951 34329TIP3 OH259560 1.253 0.760 0.261 0.3831 0.2773 -0.5591 34329TIP3 H159561 1.260 0.830 0.326 -1.1106 -1.2202 1.3210 34329TIP3 H259562 1.187 0.791 0.199 0.5499 0.9944 -0.3846 34330TIP3 OH259563 7.244 8.682 3.657 0.3267 -0.0669 -0.5088 34330TIP3 H159564 7.324 8.729 3.680 0.5120 -0.3552 -0.5597 34330TIP3 H259565 7.198 8.671 3.740 0.6720 -0.5093 -0.3692 34331TIP3 OH259566 0.963 3.756 1.722 -0.1622 -0.1197 0.3532 34331TIP3 H159567 0.990 3.807 1.798 -1.0705 -1.9655 2.0145 34331TIP3 H259568 1.042 3.751 1.668 0.6117 0.9493 1.3362 34332TIP3 OH259569 11.567 0.974 3.472 -0.2263 -0.3668 -0.0701 34332TIP3 H159570 11.500 0.945 3.410 0.6938 0.3765 -1.4746 34332TIP3 H259571 11.529 0.957 3.558 -1.5928 -1.3504 -0.8251 34333TIP3 OH259572 8.919 5.295 1.346 0.0535 0.6290 0.2486 34333TIP3 H159573 8.874 5.349 1.281 -0.2702 1.8365 1.4455 34333TIP3 H259574 8.938 5.354 1.418 -1.0479 -1.0293 1.9820 34334TIP3 OH259575 7.909 5.453 3.356 -0.2577 0.3002 0.4464 34334TIP3 H159576 7.993 5.408 3.342 -0.1137 0.6733 0.0880 34334TIP3 H259577 7.860 5.395 3.413 0.6598 0.5575 1.5523 34335TIP3 OH259578 6.265 3.023 2.790 0.9501 0.1289 0.5593 34335TIP3 H159579 6.330 2.992 2.727 0.6774 3.0963 -1.3975 34335TIP3 H259580 6.192 2.963 2.780 0.9550 0.4304 -1.9723 34336TIP3 OH259581 1.666 10.677 2.126 -0.1455 0.0651 0.0098 34336TIP3 H159582 1.640 10.745 2.189 1.7220 -1.5124 2.7101 34336TIP3 H259583 1.603 10.607 2.139 0.2230 -0.2544 0.0725 34337TIP3 OH259584 3.448 8.122 4.465 -0.2465 0.5344 0.4063 34337TIP3 H159585 3.512 8.064 4.425 0.8386 0.9646 1.4425 34337TIP3 H259586 3.422 8.077 4.546 -0.0124 1.1048 0.8059 34338TIP3 OH259587 0.992 7.715 3.744 -0.2515 -0.1405 0.4745 34338TIP3 H159588 0.943 7.637 3.771 -1.2209 0.2042 -0.2404 34338TIP3 H259589 1.050 7.684 3.675 -2.0717 0.1231 -1.2440 34339TIP3 OH259590 5.294 9.822 0.893 -0.4519 0.2666 0.1828 34339TIP3 H159591 5.217 9.864 0.854 0.0277 3.1373 2.0645 34339TIP3 H259592 5.304 9.741 0.843 -3.7375 0.5211 -1.1656 34340TIP3 OH259593 9.481 3.924 0.359 0.1885 -0.1902 0.0937 34340TIP3 H159594 9.455 3.858 0.423 1.1051 -1.2363 -0.5875 34340TIP3 H259595 9.398 3.965 0.332 -0.6949 -2.5373 -1.0427 34341TIP3 OH259596 10.348 3.561 4.165 -0.6469 -0.1191 0.8452 34341TIP3 H159597 10.414 3.549 4.234 -0.1100 -2.9423 -0.0074 34341TIP3 H259598 10.387 3.521 4.087 -2.1841 0.8640 -0.4874 34342TIP3 OH259599 7.900 10.067 3.264 -0.2290 -0.6797 -0.3389 34342TIP3 H159600 7.878 10.116 3.343 0.7290 -0.2510 -0.3264 34342TIP3 H259601 7.866 9.979 3.280 1.9875 -1.3018 1.5903 34343TIP3 OH259602 5.340 4.085 3.011 -0.6592 0.0708 -0.1408 34343TIP3 H159603 5.368 4.096 3.102 0.0773 -2.6116 0.0368 34343TIP3 H259604 5.248 4.059 3.017 -0.8761 0.7887 -0.2436 34344TIP3 OH259605 11.048 4.047 1.925 0.3832 0.3273 -0.5485 34344TIP3 H159606 10.984 4.046 1.996 -1.5768 -1.0005 -2.2006 34344TIP3 H259607 11.118 3.990 1.955 -0.2216 0.0890 0.4713 34345TIP3 OH259608 6.689 8.998 9.517 -0.1064 -0.0324 0.6428 34345TIP3 H159609 6.744 8.928 9.551 0.0288 -0.4795 -0.4268 34345TIP3 H259610 6.733 9.026 9.436 -0.2792 1.1371 0.9369 34346TIP3 OH259611 3.539 3.641 2.949 0.2888 -0.0807 -0.3943 34346TIP3 H159612 3.585 3.565 2.912 0.9591 0.0794 0.0933 34346TIP3 H259613 3.608 3.705 2.966 0.0738 -0.2687 1.4225 34347TIP3 OH259614 1.290 8.637 3.318 0.8089 -0.1586 0.0771 34347TIP3 H159615 1.250 8.678 3.242 0.5484 -0.1680 0.2077 34347TIP3 H259616 1.218 8.625 3.380 0.4409 -2.6245 -0.7136 34348TIP3 OH259617 2.164 9.794 2.204 -0.2835 0.1468 -0.4050 34348TIP3 H159618 2.095 9.861 2.203 0.8335 1.3357 -1.0743 34348TIP3 H259619 2.209 9.806 2.120 -1.0222 -2.5437 -1.2943 34349TIP3 OH259620 9.731 7.487 1.778 0.3989 0.2469 -0.4782 34349TIP3 H159621 9.688 7.571 1.763 -0.0347 0.5004 1.7823 34349TIP3 H259622 9.669 7.422 1.744 -0.0722 0.7652 -0.6319 34350TIP3 OH259623 9.683 0.548 4.179 0.0811 0.2394 0.1310 34350TIP3 H159624 9.753 0.607 4.206 1.2760 -0.5667 -1.0658 34350TIP3 H259625 9.651 0.509 4.261 2.2945 -0.7411 0.6130 34351TIP3 OH259626 5.912 4.556 3.175 -0.2025 -0.0822 0.4300 34351TIP3 H159627 5.925 4.639 3.129 0.6100 -1.1218 -1.3202 34351TIP3 H259628 5.951 4.570 3.262 -0.3774 1.4533 0.2915 34352TIP3 OH259629 1.699 5.807 3.559 -0.4094 0.5496 -0.3060 34352TIP3 H159630 1.725 5.786 3.469 1.2706 1.7907 -0.1558 34352TIP3 H259631 1.779 5.795 3.611 -1.1526 0.6262 0.8904 34353TIP3 OH259632 11.170 9.096 0.343 -0.0700 0.2564 -0.7014 34353TIP3 H159633 11.257 9.134 0.333 -0.8547 1.6377 -2.7560 34353TIP3 H259634 11.122 9.159 0.396 -0.1139 -0.0427 -0.3798 34354TIP3 OH259635 11.609 0.208 1.449 0.1647 -0.1046 -0.5158 34354TIP3 H159636 11.557 0.135 1.415 -2.5589 1.0895 0.7699 34354TIP3 H259637 11.657 0.240 1.372 -0.8692 -1.4132 -1.7783 34355TIP3 OH259638 0.889 1.936 1.867 -0.3685 0.3222 0.1006 34355TIP3 H159639 0.912 1.960 1.957 -0.3153 -1.5230 0.6325 34355TIP3 H259640 0.799 1.905 1.872 0.2072 -1.5454 -0.0583 34356TIP3 OH259641 9.149 7.917 8.925 0.3293 0.1662 -0.1613 34356TIP3 H159642 9.118 7.994 8.877 -1.7490 0.3835 1.3840 34356TIP3 H259643 9.241 7.936 8.944 0.2353 1.6247 -0.9900 34357TIP3 OH259644 1.765 0.297 4.819 0.7382 0.4029 0.2004 34357TIP3 H159645 1.821 0.297 4.741 -1.7275 -0.7640 -1.7204 34357TIP3 H259646 1.696 0.361 4.800 -1.3459 -1.6897 0.1912 34358TIP3 OH259647 8.642 11.185 3.933 -0.2273 0.3047 -0.1244 34358TIP3 H159648 8.726 11.230 3.941 -0.3491 0.3537 1.0341 34358TIP3 H259649 8.598 11.201 4.016 -1.5482 0.5769 -0.8513 34359TIP3 OH259650 10.518 7.153 3.619 0.0272 -0.5991 0.3391 34359TIP3 H159651 10.567 7.232 3.595 0.8081 -1.2345 -0.2255 34359TIP3 H259652 10.531 7.145 3.713 -0.0041 -0.0919 0.3913 34360TIP3 OH259653 9.172 2.498 1.957 0.6327 -0.0017 0.2234 34360TIP3 H159654 9.119 2.419 1.966 0.4038 0.0651 -0.5106 34360TIP3 H259655 9.246 2.471 1.902 1.2891 -0.0512 1.0962 34361TIP3 OH259656 1.849 1.007 5.009 -0.0082 -0.1588 -0.1926 34361TIP3 H159657 1.905 1.054 4.947 1.3202 -3.5270 -1.7468 34361TIP3 H259658 1.760 1.020 4.974 0.5169 -0.3288 -1.6834 34362TIP3 OH259659 8.222 3.738 3.083 0.4651 -0.4537 0.1901 34362TIP3 H159660 8.194 3.660 3.132 -2.9007 -0.2780 -1.1830 34362TIP3 H259661 8.145 3.764 3.034 2.1234 2.5376 -1.0854 34363TIP3 OH259662 11.176 4.337 10.461 -0.2819 0.0010 0.2141 34363TIP3 H159663 11.269 4.346 10.440 -0.4998 -0.1430 -0.8608 34363TIP3 H259664 11.173 4.272 10.530 0.2582 -1.7529 -1.3350 34364TIP3 OH259665 8.131 8.902 0.007 0.3751 0.5377 -0.3086 34364TIP3 H159666 8.088 8.865 -0.070 -0.5628 -0.0519 0.4742 34364TIP3 H259667 8.061 8.912 0.071 0.4703 4.0666 -0.5539 34365TIP3 OH259668 0.695 4.097 5.326 0.5362 -0.1992 0.3584 34365TIP3 H159669 0.640 4.032 5.370 1.2972 -1.5662 -0.6311 34365TIP3 H259670 0.780 4.090 5.370 0.4335 0.6008 0.6840 34366TIP3 OH259671 0.304 9.850 1.945 -0.3200 0.1697 -0.2495 34366TIP3 H159672 0.381 9.879 1.895 -0.6661 3.7886 0.9994 34366TIP3 H259673 0.336 9.838 2.034 -0.9456 0.3683 0.0037 34367TIP3 OH259674 5.981 0.606 3.433 -0.6505 -0.4647 0.5651 34367TIP3 H159675 6.016 0.526 3.393 -0.0989 1.8130 -4.1665 34367TIP3 H259676 5.888 0.588 3.446 -0.4039 -2.0971 0.2680 34368TIP3 OH259677 4.731 8.524 1.829 -0.4899 -0.0125 -0.5109 34368TIP3 H159678 4.730 8.618 1.846 -0.3847 -0.2070 0.6582 34368TIP3 H259679 4.665 8.511 1.762 -3.2938 0.4268 1.9774 34369TIP3 OH259680 10.704 10.657 3.383 0.1817 -0.5014 0.2047 34369TIP3 H159681 10.661 10.662 3.468 -0.4963 -1.6502 -0.0528 34369TIP3 H259682 10.746 10.571 3.381 1.6427 0.1767 0.0295 34370TIP3 OH259683 2.235 1.272 1.266 -0.3336 0.5383 0.5318 34370TIP3 H159684 2.210 1.341 1.328 2.0642 1.3326 0.7050 34370TIP3 H259685 2.324 1.248 1.291 -1.1194 -2.7811 0.5543 34371TIP3 OH259686 10.965 6.936 4.895 0.4033 -0.0135 0.6423 34371TIP3 H159687 10.904 6.982 4.952 -0.3370 -1.1717 0.8112 34371TIP3 H259688 11.035 6.999 4.879 -1.5197 1.9031 -0.7664 34372TIP3 OH259689 3.550 2.915 11.202 -0.6178 0.1656 -0.6085 34372TIP3 H159690 3.505 2.876 11.127 -0.9380 -0.9104 0.1094 34372TIP3 H259691 3.493 2.986 11.232 -1.0497 -0.1456 -0.6937 34373TIP3 OH259692 4.753 11.485 4.260 -0.4659 0.4898 -0.7781 34373TIP3 H159693 4.801 11.547 4.316 0.8399 -1.5098 0.4432 34373TIP3 H259694 4.821 11.445 4.206 -1.3007 0.2275 -1.6436 34374TIP3 OH259695 9.852 2.320 0.779 -0.3718 0.0762 -0.5300 34374TIP3 H159696 9.772 2.282 0.744 -0.3918 1.1140 -1.7141 34374TIP3 H259697 9.918 2.304 0.711 0.2982 -0.2779 0.1859 34375TIP3 OH259698 3.488 0.489 10.749 0.0832 -0.3234 -0.0742 34375TIP3 H159699 3.448 0.458 10.668 -0.8031 0.0532 0.2052 34375TIP3 H259700 3.465 0.424 10.815 -0.1286 -0.0709 0.1037 34376TIP3 OH259701 3.278 3.619 2.489 0.5939 -0.5196 0.1410 34376TIP3 H159702 3.214 3.632 2.559 1.7871 -2.2978 1.6586 34376TIP3 H259703 3.226 3.600 2.411 -0.7411 0.1685 0.8445 34377TIP3 OH259704 4.377 3.122 13.372 -0.5306 -0.1220 0.4288 34377TIP3 H159705 4.367 3.216 13.387 -1.6010 -0.4620 2.2855 34377TIP3 H259706 4.385 3.085 13.460 1.2623 -1.6564 -0.3129 34378TIP3 OH259707 2.938 4.919 0.073 0.1041 -0.2782 0.1773 34378TIP3 H159708 2.934 4.869 -0.008 -1.1317 0.4712 -0.2600 34378TIP3 H259709 3.001 4.989 0.056 0.9625 -0.9888 0.3921 34379TIP3 OH259710 4.654 7.519 1.635 0.0171 0.5265 0.1496 34379TIP3 H159711 4.632 7.595 1.689 0.1175 1.4203 -1.0423 34379TIP3 H259712 4.577 7.463 1.641 -1.0958 1.8688 -0.9109 34380TIP3 OH259713 2.298 2.730 1.332 -0.0616 -0.2530 0.4020 34380TIP3 H159714 2.353 2.653 1.316 -0.8229 -0.7214 -0.0487 34380TIP3 H259715 2.218 2.713 1.281 -0.7079 0.3113 1.2031 34381TIP3 OH259716 0.760 3.147 3.356 -0.2663 -0.0586 -0.3131 34381TIP3 H159717 0.699 3.139 3.283 0.7838 -0.7212 -1.1506 34381TIP3 H259718 0.754 3.063 3.402 -2.6698 1.1660 1.8490 34382TIP3 OH259719 7.823 8.088 1.733 0.0406 -0.4447 -0.3697 34382TIP3 H159720 7.883 8.030 1.780 0.5750 0.2640 -0.1547 34382TIP3 H259721 7.881 8.144 1.681 -0.5193 -0.9576 -1.5930 34383TIP3 OH259722 0.569 10.356 12.886 0.1627 0.5200 -0.9868 34383TIP3 H159723 0.647 10.353 12.831 1.7798 1.5066 1.1116 34383TIP3 H259724 0.592 10.307 12.964 -1.1725 1.2100 -0.1145 34384TIP3 OH259725 11.454 1.695 0.562 -0.4575 0.6130 0.0316 34384TIP3 H159726 11.412 1.714 0.478 -0.3794 1.5082 0.1841 34384TIP3 H259727 11.543 1.668 0.539 -0.7683 -0.2336 -0.2289 34385TIP3 OH259728 1.911 2.069 5.655 -0.3484 -0.4335 0.6353 34385TIP3 H159729 1.899 2.006 5.584 2.1237 -0.1673 -0.0966 34385TIP3 H259730 1.822 2.082 5.690 -1.3730 -1.9471 -1.1850 34386TIP3 OH259731 6.741 10.833 11.317 0.0884 -0.7506 0.4413 34386TIP3 H159732 6.784 10.918 11.318 1.1890 -1.2847 -0.3535 34386TIP3 H259733 6.648 10.853 11.303 -0.1391 0.4609 3.0363 34387TIP3 OH259734 0.197 8.541 4.487 0.3017 -0.1337 0.0772 34387TIP3 H159735 0.128 8.588 4.533 -0.6940 -0.5524 -0.9423 34387TIP3 H259736 0.265 8.527 4.553 0.0086 1.4604 0.7611 34388TIP3 OH259737 6.488 10.980 13.287 0.1646 -0.1078 -0.3962 34388TIP3 H159738 6.444 11.062 13.310 0.6818 0.4380 -1.2913 34388TIP3 H259739 6.541 11.002 13.210 1.7221 -0.8314 0.4250 34389TIP3 OH259740 2.823 9.247 4.474 0.4119 -0.3418 -0.1286 34389TIP3 H159741 2.851 9.155 4.477 0.4591 -0.6057 -3.7083 34389TIP3 H259742 2.741 9.248 4.522 0.7302 -2.1184 0.5530 34390TIP3 OH259743 11.413 4.638 12.530 0.0450 -0.5074 -0.0721 34390TIP3 H159744 11.404 4.697 12.456 0.8981 -1.4002 -0.9103 34390TIP3 H259745 11.367 4.682 12.602 -0.9768 0.2751 -1.1716 34391TIP3 OH259746 1.279 8.186 5.441 0.3190 0.4145 -0.5065 34391TIP3 H159747 1.300 8.271 5.479 -0.3806 0.5421 -0.3944 34391TIP3 H259748 1.346 8.172 5.374 0.8143 0.7579 -0.0893 34392TIP3 OH259749 8.663 0.734 13.124 0.1760 -0.3032 0.3595 34392TIP3 H159750 8.573 0.757 13.102 -0.1448 -2.2458 -0.5559 34392TIP3 H259751 8.660 0.707 13.216 -0.6193 -2.2809 -0.2050 34393TIP3 OH259752 6.822 6.828 0.121 0.1926 -0.4146 -0.1311 34393TIP3 H159753 6.827 6.840 0.026 -0.5511 2.9938 0.1553 34393TIP3 H259754 6.913 6.838 0.151 0.4121 -1.3862 -0.4353 34394TIP3 OH259755 7.767 5.069 11.013 0.8934 -0.2676 -0.1517 34394TIP3 H159756 7.673 5.050 11.011 0.9445 -0.5423 0.0151 34394TIP3 H259757 7.809 4.983 11.016 1.1754 -0.1621 -0.9677 34395TIP3 OH259758 3.447 4.867 9.793 0.3171 -0.3970 -0.1457 34395TIP3 H159759 3.368 4.864 9.847 0.3145 -0.2605 -0.1429 34395TIP3 H259760 3.471 4.775 9.780 -1.5158 -0.6306 -2.5858 34396TIP3 OH259761 11.344 10.567 11.976 0.1095 0.5402 0.4388 34396TIP3 H159762 11.248 10.566 11.975 0.0852 0.1672 1.6175 34396TIP3 H259763 11.369 10.557 11.884 -0.9783 0.1792 0.1632 34397TIP3 OH259764 5.658 8.144 4.080 0.8397 -0.1435 0.2260 34397TIP3 H159765 5.696 8.229 4.059 -0.9497 0.3707 -1.1128 34397TIP3 H259766 5.567 8.162 4.101 0.8558 -1.5494 1.6757 34398TIP3 OH259767 1.942 10.472 5.252 0.6414 0.7203 0.2203 34398TIP3 H159768 2.029 10.506 5.233 1.8530 -1.3427 1.7181 34398TIP3 H259769 1.956 10.381 5.276 -2.1919 -0.3183 -1.5249 34399TIP3 OH259770 5.934 0.740 8.641 0.4513 0.6343 -0.5598 34399TIP3 H159771 5.916 0.756 8.548 -0.6650 0.4096 -0.3947 34399TIP3 H259772 5.905 0.650 8.655 -1.6915 1.4340 0.5412 34400TIP3 OH259773 9.732 9.947 2.359 -0.0640 0.5147 -0.6096 34400TIP3 H159774 9.666 9.959 2.427 1.8753 -1.2166 1.7482 34400TIP3 H259775 9.718 9.858 2.327 1.6722 -0.2747 0.6679 34401TIP3 OH259776 0.009 3.100 0.159 -0.4436 0.0044 0.0706 34401TIP3 H159777 -0.066 3.095 0.099 1.0507 1.2921 -2.0209 34401TIP3 H259778 0.060 3.021 0.140 -1.9219 -1.7385 2.6296 34402TIP3 OH259779 3.260 1.836 3.669 -0.1275 -0.7544 -0.3047 34402TIP3 H159780 3.228 1.756 3.710 0.3379 -0.6503 0.2727 34402TIP3 H259781 3.355 1.827 3.671 -0.0803 -0.2671 -0.3976 34403TIP3 OH259782 2.370 4.183 12.690 -0.6504 0.1134 1.0765 34403TIP3 H159783 2.346 4.147 12.605 1.2469 1.7281 -0.2387 34403TIP3 H259784 2.294 4.234 12.717 -1.3862 -0.6619 0.5078 34404TIP3 OH259785 4.607 1.139 1.283 0.2831 0.0618 -0.2410 34404TIP3 H159786 4.581 1.061 1.234 -2.6341 0.6192 0.2632 34404TIP3 H259787 4.692 1.116 1.320 1.4215 -1.3283 -3.3542 34405TIP3 OH259788 3.766 2.118 4.040 -0.4466 0.1810 0.3647 34405TIP3 H159789 3.704 2.124 4.113 -0.1000 1.1949 0.5884 34405TIP3 H259790 3.770 2.206 4.005 0.0625 -0.1160 -0.3332 34406TIP3 OH259791 7.655 0.198 1.210 0.3841 -0.4202 -0.0129 34406TIP3 H159792 7.623 0.115 1.177 1.0259 -0.5972 -0.2000 34406TIP3 H259793 7.748 0.199 1.189 0.3220 0.4868 -0.3115 34407TIP3 OH259794 1.580 11.535 3.840 0.3974 -0.5686 0.4583 34407TIP3 H159795 1.487 11.535 3.815 -0.0837 -1.4506 2.1253 34407TIP3 H259796 1.604 11.442 3.841 0.9958 -0.4119 1.1271 34408TIP3 OH259797 11.135 8.381 1.694 -0.0737 0.2446 0.1398 34408TIP3 H159798 11.041 8.401 1.687 -0.6625 -1.9231 1.2650 34408TIP3 H259799 11.145 8.337 1.778 1.8700 -0.0953 -0.2155 34409TIP3 OH259800 8.627 8.112 2.482 0.1100 -0.2343 -0.2836 34409TIP3 H159801 8.562 8.072 2.540 -2.7666 1.5509 -2.0650 34409TIP3 H259802 8.645 8.198 2.521 -0.2744 0.1458 -0.9288 34410TIP3 OH259803 1.966 9.627 9.904 -0.4198 0.7358 0.2448 34410TIP3 H159804 1.976 9.581 9.987 -1.2754 0.3850 0.1646 34410TIP3 H259805 2.048 9.612 9.857 -0.4663 -0.2223 0.4589 34411TIP3 OH259806 7.747 10.815 9.448 0.0484 -0.3259 0.2148 34411TIP3 H159807 7.711 10.761 9.378 0.6726 0.4232 -0.7148 34411TIP3 H259808 7.677 10.876 9.470 -0.7759 -1.6547 1.4882 34412TIP3 OH259809 10.012 0.357 11.986 -0.5729 0.5103 -0.3245 34412TIP3 H159810 10.038 0.302 12.059 -1.6309 -1.5311 -1.4051 34412TIP3 H259811 9.927 0.394 12.012 -0.0184 1.3905 0.2647 34413TIP3 OH259812 1.080 7.836 11.691 0.0493 0.2956 -0.6591 34413TIP3 H159813 1.093 7.779 11.767 0.0247 1.0263 -0.1008 34413TIP3 H259814 0.997 7.806 11.653 0.1703 -0.2132 -0.5277 34414TIP3 OH259815 3.113 9.155 0.086 -0.3293 0.3474 0.5209 34414TIP3 H159816 3.095 9.245 0.115 0.4915 0.4209 0.8339 34414TIP3 H259817 3.028 9.112 0.086 -1.0097 1.5895 -1.2636 34415TIP3 OH259818 5.910 9.344 2.732 -0.3451 -0.2480 -0.1332 34415TIP3 H159819 5.820 9.313 2.736 -0.0954 -0.8600 1.6466 34415TIP3 H259820 5.939 9.345 2.823 0.5892 2.5683 -0.3738 34416TIP3 OH259821 2.009 4.734 2.901 -0.5445 0.0707 -0.0811 34416TIP3 H159822 2.035 4.690 2.982 -0.1330 1.5634 0.6283 34416TIP3 H259823 1.941 4.678 2.864 2.1468 -2.9798 -0.9707 34417TIP3 OH259824 3.241 4.103 3.461 0.1251 0.5866 -0.1284 34417TIP3 H159825 3.297 4.178 3.443 2.0076 -1.2016 -2.3217 34417TIP3 H259826 3.213 4.072 3.375 -3.1355 0.4798 0.8168 34418TIP3 OH259827 4.485 4.260 4.086 0.1802 0.1589 0.0722 34418TIP3 H159828 4.393 4.281 4.102 0.2533 0.4332 0.1327 34418TIP3 H259829 4.506 4.307 4.005 0.4251 0.5473 0.3636 34419TIP3 OH259830 8.857 7.248 1.821 0.0097 -0.0629 0.5902 34419TIP3 H159831 8.938 7.263 1.868 -0.0347 0.1071 0.6109 34419TIP3 H259832 8.884 7.232 1.730 0.0977 -0.4276 0.6765 34420TIP3 OH259833 1.259 11.435 1.632 -0.5403 1.5097 0.6004 34420TIP3 H159834 1.296 11.485 1.559 -0.4379 1.9937 0.9828 34420TIP3 H259835 1.325 11.368 1.651 -2.1066 -1.1066 -2.1916 34421TIP3 OH259836 10.462 9.792 10.350 -0.5675 -0.2280 -0.1508 34421TIP3 H159837 10.510 9.837 10.281 -0.2901 0.1470 0.2750 34421TIP3 H259838 10.516 9.805 10.428 -1.0050 -0.4185 0.1863 34422TIP3 OH259839 10.742 2.563 2.126 -0.8039 -0.5476 -0.3151 34422TIP3 H159840 10.766 2.472 2.147 -0.4768 -0.7335 -1.4573 34422TIP3 H259841 10.681 2.588 2.196 0.0247 -1.2369 0.6951 34423TIP3 OH259842 8.706 6.367 4.040 -0.3025 0.1138 -0.1982 34423TIP3 H159843 8.752 6.352 4.122 1.0662 0.5452 -0.8604 34423TIP3 H259844 8.623 6.407 4.066 -0.3797 -0.8146 1.0331 34424TIP3 OH259845 2.547 9.882 0.562 -0.3672 -0.3844 0.2219 34424TIP3 H159846 2.503 9.900 0.644 0.5122 -0.4003 0.7114 34424TIP3 H259847 2.628 9.838 0.587 0.7119 1.0919 -0.5425 34425TIP3 OH259848 4.376 9.289 3.884 -0.6788 0.3506 -0.0618 34425TIP3 H159849 4.370 9.235 3.963 -0.2102 1.0174 0.4451 34425TIP3 H259850 4.388 9.226 3.813 0.7744 -0.1962 0.6183 34426TIP3 OH259851 1.783 5.375 3.188 -0.8013 -0.1925 -0.3622 34426TIP3 H159852 1.742 5.457 3.160 0.3383 0.0637 -1.3832 34426TIP3 H259853 1.877 5.396 3.193 -0.3956 -1.6335 -1.4160 34427TIP3 OH259854 11.523 6.438 2.279 -0.1893 -0.3993 -0.4240 34427TIP3 H159855 11.438 6.481 2.280 -0.3413 -0.6310 -1.7554 34427TIP3 H259856 11.528 6.396 2.193 0.4731 -1.9926 0.3534 34428TIP3 OH259857 10.086 3.820 2.694 0.1236 -0.4803 -0.3478 34428TIP3 H159858 10.145 3.764 2.642 -0.1494 -1.0482 -0.0624 34428TIP3 H259859 9.999 3.797 2.663 0.0535 0.4791 -0.8821 34429TIP3 OH259860 5.801 2.734 3.365 0.1087 0.1791 -0.4780 34429TIP3 H159861 5.847 2.671 3.421 -0.5524 0.4442 0.3766 34429TIP3 H259862 5.774 2.804 3.424 -2.3967 -0.4880 -0.7099 34430TIP3 OH259863 7.294 11.319 10.860 0.1599 -0.0566 0.4434 34430TIP3 H159864 7.273 11.244 10.806 -1.9879 0.5559 0.3454 34430TIP3 H259865 7.215 11.335 10.912 0.7449 1.7645 0.8692 34431TIP3 OH259866 10.901 10.605 1.627 0.0193 -0.2713 -0.7379 34431TIP3 H159867 10.927 10.556 1.550 -0.8967 -0.4484 -0.9524 34431TIP3 H259868 10.860 10.539 1.684 -0.5374 0.0937 -0.7034 34432TIP3 OH259869 11.229 3.537 9.345 -0.1765 -0.2434 -0.3970 34432TIP3 H159870 11.214 3.606 9.280 -1.4309 1.4044 1.5426 34432TIP3 H259871 11.144 3.524 9.387 0.2740 -2.2576 0.0239 34433TIP3 OH259872 1.247 8.353 0.759 0.1941 -0.1556 -0.3143 34433TIP3 H159873 1.304 8.425 0.785 1.3674 -1.2476 0.2728 34433TIP3 H259874 1.298 8.274 0.778 -0.8998 -1.1371 -1.2877 34434TIP3 OH259875 7.077 8.724 12.943 -0.5899 -0.0765 0.2487 34434TIP3 H159876 7.149 8.780 12.972 0.6269 -1.8544 0.8756 34434TIP3 H259877 7.064 8.746 12.851 -0.6319 1.6840 0.6557 34435TIP3 OH259878 5.035 10.258 1.725 -0.2356 0.7641 0.1388 34435TIP3 H159879 5.082 10.340 1.709 -0.3429 0.6310 -0.9234 34435TIP3 H259880 5.041 10.210 1.643 0.1974 -0.4972 0.8737 34436TIP3 OH259881 4.356 9.433 1.349 -0.1268 0.2652 -0.3346 34436TIP3 H159882 4.442 9.461 1.380 -0.4977 -0.6342 1.6597 34436TIP3 H259883 4.365 9.430 1.253 2.6002 -1.4437 -0.1337 34437TIP3 OH259884 3.213 3.376 11.384 -0.0697 -0.8939 0.5483 34437TIP3 H159885 3.202 3.355 11.292 0.6826 -1.5474 0.5936 34437TIP3 H259886 3.177 3.464 11.394 1.4843 -0.0582 -0.7598 34438TIP3 OH259887 5.818 0.261 3.518 -0.5673 0.6975 0.2194 34438TIP3 H159888 5.737 0.265 3.568 -1.0161 0.7811 -0.5004 34438TIP3 H259889 5.886 0.280 3.582 -0.9075 -1.3606 1.2740 34439TIP3 OH259890 0.674 0.347 12.989 -0.1412 -0.1884 -0.6079 34439TIP3 H159891 0.652 0.432 13.027 0.1502 -0.4875 0.2642 34439TIP3 H259892 0.590 0.305 12.974 -0.2664 -0.0314 -0.3590 34440TIP3 OH259893 0.571 0.537 4.277 0.3703 -0.1415 -0.1627 34440TIP3 H159894 0.648 0.557 4.225 0.2359 -0.7118 -0.5792 34440TIP3 H259895 0.586 0.582 4.360 1.1700 -0.2947 -0.2237 34441TIP3 OH259896 3.523 9.381 11.898 -0.4487 0.1003 -0.0683 34441TIP3 H159897 3.453 9.366 11.834 -0.7134 0.8774 0.0295 34441TIP3 H259898 3.481 9.425 11.971 0.0299 0.0374 0.2528 34442TIP3 OH259899 10.222 3.651 1.084 -0.0236 -0.6774 -0.5476 34442TIP3 H159900 10.264 3.569 1.112 0.5104 -0.5290 -0.8966 34442TIP3 H259901 10.129 3.632 1.088 0.0581 -0.9798 0.3668 34443TIP3 OH259902 5.020 1.750 11.265 -0.3536 0.0179 -0.5807 34443TIP3 H159903 5.081 1.807 11.218 0.0386 -0.6445 -0.8892 34443TIP3 H259904 5.026 1.665 11.221 0.2082 -0.7043 0.8008 34444TIP3 OH259905 -0.017 11.361 3.007 0.2328 -0.0730 -0.3160 34444TIP3 H159906 0.045 11.430 3.032 -1.7309 2.1909 -1.3401 34444TIP3 H259907 0.037 11.283 3.000 2.2265 0.7367 3.2169 34445TIP3 OH259908 7.709 10.623 4.127 0.4401 0.3190 -0.6306 34445TIP3 H159909 7.775 10.576 4.178 -0.2429 0.2976 0.2822 34445TIP3 H259910 7.649 10.658 4.194 -0.6938 -0.0218 -1.4356 34446TIP3 OH259911 5.201 10.323 11.983 0.2297 0.3689 -0.0213 34446TIP3 H159912 5.291 10.296 11.965 -0.4015 -1.0840 -1.1800 34446TIP3 H259913 5.147 10.251 11.950 -1.3873 1.4473 0.1550 34447TIP3 OH259914 2.808 0.512 9.002 -0.0013 0.4843 -0.2534 34447TIP3 H159915 2.748 0.507 8.928 0.4813 1.0497 -0.6968 34447TIP3 H259916 2.895 0.504 8.963 0.2187 -3.3939 0.6719 34448TIP3 OH259917 2.824 1.908 4.089 -0.0396 -0.1280 0.0528 34448TIP3 H159918 2.899 1.960 4.119 1.5388 -0.6088 -2.7047 34448TIP3 H259919 2.770 1.970 4.040 -1.0047 -0.0134 1.1946 34449TIP3 OH259920 8.859 6.927 0.498 0.0589 0.3695 -0.1464 34449TIP3 H159921 8.896 6.990 0.560 2.1549 -0.1489 -0.8033 34449TIP3 H259922 8.773 6.962 0.477 1.1304 3.0051 -0.4611 34450TIP3 OH259923 10.573 11.430 11.492 0.3203 0.0689 0.0242 34450TIP3 H159924 10.563 11.519 11.459 -1.3710 0.2114 0.8083 34450TIP3 H259925 10.492 11.413 11.540 1.0310 -1.5402 0.7313 34451TIP3 OH259926 2.642 1.576 2.393 -0.5486 0.3051 0.2617 34451TIP3 H159927 2.636 1.512 2.463 0.3082 0.6855 0.7069 34451TIP3 H259928 2.655 1.660 2.438 -0.2865 0.5928 -0.3324 34452TIP3 OH259929 4.360 5.514 2.268 -0.0976 -0.4707 -0.7987 34452TIP3 H159930 4.443 5.555 2.243 0.5618 -1.4838 -0.3610 34452TIP3 H259931 4.331 5.563 2.345 -0.1274 0.1516 -1.1971 34453TIP3 OH259932 4.581 8.520 9.585 -0.3259 0.4395 0.4024 34453TIP3 H159933 4.580 8.434 9.626 -0.7810 0.1845 -0.1424 34453TIP3 H259934 4.500 8.562 9.613 -0.9093 0.0532 -0.6713 34454TIP3 OH259935 10.168 2.931 8.827 -0.3373 0.1114 -0.5831 34454TIP3 H159936 10.156 2.890 8.913 -3.1305 -0.2614 -1.0509 34454TIP3 H259937 10.144 3.023 8.841 -1.0821 -0.0130 -0.9959 34455TIP3 OH259938 10.392 9.926 0.252 -0.2750 0.6827 0.6568 34455TIP3 H159939 10.423 9.963 0.335 0.1745 -0.2012 0.8994 34455TIP3 H259940 10.296 9.923 0.261 -0.2653 1.1196 0.9122 34456TIP3 OH259941 7.628 6.853 4.263 0.0792 -0.6181 0.5704 34456TIP3 H159942 7.596 6.939 4.290 0.0417 -0.4066 -0.1318 34456TIP3 H259943 7.656 6.811 4.344 0.9335 0.3911 0.8096 34457TIP3 OH259944 4.310 11.425 2.151 0.1112 -0.0425 -0.7196 34457TIP3 H159945 4.341 11.334 2.151 0.7486 0.0898 2.1966 34457TIP3 H259946 4.386 11.476 2.122 0.4066 -0.2809 -0.3766 34458TIP3 OH259947 5.634 1.616 3.838 -0.2500 -0.0027 0.2871 34458TIP3 H159948 5.687 1.657 3.769 -0.9355 1.2704 0.4921 34458TIP3 H259949 5.692 1.551 3.877 1.4257 1.7475 0.9093 34459TIP3 OH259950 4.193 4.304 3.520 0.3984 0.4981 -0.4434 34459TIP3 H159951 4.236 4.378 3.479 0.7665 0.4960 -0.0766 34459TIP3 H259952 4.148 4.259 3.449 0.5834 0.7930 -0.7482 34460TIP3 OH259953 3.044 4.003 2.651 -0.3065 0.3136 -0.4453 34460TIP3 H159954 3.001 3.996 2.565 1.1068 0.9337 -1.2408 34460TIP3 H259955 3.025 4.092 2.680 0.8498 0.7998 -1.0760 34461TIP3 OH259956 3.642 10.636 2.045 0.2776 0.6880 -0.1027 34461TIP3 H159957 3.634 10.577 2.120 -2.5897 0.7170 -0.2618 34461TIP3 H259958 3.730 10.672 2.052 1.5986 -2.4115 0.8580 34462TIP3 OH259959 4.963 6.614 3.517 -0.6188 -0.4788 0.2105 34462TIP3 H159960 4.974 6.575 3.604 0.1348 1.5755 1.0860 34462TIP3 H259961 4.959 6.708 3.533 3.0995 0.2897 -2.2434 34463TIP3 OH259962 9.441 7.076 2.296 0.1756 0.2341 0.6072 34463TIP3 H159963 9.501 7.038 2.232 -0.7193 -0.6705 0.2807 34463TIP3 H259964 9.495 7.089 2.374 1.5899 2.5025 -0.6431 34464TIP3 OH259965 8.649 10.926 4.038 0.0107 0.3434 -0.6093 34464TIP3 H159966 8.573 10.916 4.095 -1.0211 -0.7287 -2.0873 34464TIP3 H259967 8.655 11.020 4.023 0.0324 0.6037 0.8601 34465TIP3 OH259968 4.112 0.767 3.149 0.3375 -0.6057 -0.2299 34465TIP3 H159969 4.168 0.701 3.191 1.0400 -0.0507 -0.2840 34465TIP3 H259970 4.032 0.719 3.126 -0.0537 -0.9539 1.6717 34466TIP3 OH259971 6.050 1.854 3.634 1.3237 -0.2529 0.6008 34466TIP3 H159972 6.105 1.893 3.565 0.7710 0.9746 0.8336 34466TIP3 H259973 6.039 1.763 3.606 -1.2189 0.8023 -2.5063 34467TIP3 OH259974 6.796 9.593 13.492 0.2114 -0.1953 -0.1251 34467TIP3 H159975 6.706 9.587 13.525 0.6734 -0.1400 1.1893 34467TIP3 H259976 6.815 9.686 13.491 0.5327 -0.2510 0.3964 34468TIP3 OH259977 8.814 0.062 13.181 0.2063 -0.0364 0.0147 34468TIP3 H159978 8.787 -0.000 13.248 0.0575 0.0469 0.0317 34468TIP3 H259979 8.869 0.010 13.121 1.8212 0.2814 1.1470 34469TIP3 OH259980 7.002 6.281 12.876 0.0915 -0.1482 0.3856 34469TIP3 H159981 7.053 6.356 12.847 -0.0861 -0.2608 -0.2211 34469TIP3 H259982 7.067 6.221 12.913 0.0574 1.0512 2.5779 34470TIP3 OH259983 1.994 4.816 4.487 -0.4847 0.0399 -0.5511 34470TIP3 H159984 2.063 4.838 4.424 0.3556 -0.4879 0.1667 34470TIP3 H259985 1.932 4.763 4.436 -0.5858 0.8579 -1.3034 34471TIP3 OH259986 4.007 6.201 2.252 0.4285 0.1171 0.3068 34471TIP3 H159987 3.938 6.148 2.291 -0.5479 1.4789 0.4868 34471TIP3 H259988 4.032 6.263 2.321 -0.7413 2.0199 -0.8706 34472TIP3 OH259989 5.914 11.430 0.155 0.0582 -0.1515 -0.2146 34472TIP3 H159990 6.008 11.421 0.145 0.3327 1.3759 0.6436 34472TIP3 H259991 5.886 11.478 0.077 0.0058 -0.4943 -0.4080 34473TIP3 OH259992 4.175 3.751 4.338 -0.2232 -0.2203 -1.0006 34473TIP3 H159993 4.198 3.658 4.345 -1.3642 -0.4455 -0.0319 34473TIP3 H259994 4.228 3.783 4.266 -0.0980 -1.7199 -1.6034 34474TIP3 OH259995 4.690 3.205 1.613 -0.3504 0.1911 -0.9022 34474TIP3 H159996 4.686 3.301 1.616 0.9586 0.2949 -1.6693 34474TIP3 H259997 4.687 3.184 1.519 1.5443 -0.3672 -0.8796 34475TIP3 OH259998 1.548 9.489 11.223 0.1634 -0.2727 0.0720 34475TIP3 H159999 1.490 9.561 11.250 -1.5503 -1.3775 -0.5099 34475TIP3 H260000 1.564 9.505 11.130 1.8531 0.7026 0.4976 34476TIP3 OH260001 2.550 5.900 0.536 -0.3000 -0.0654 -0.6116 34476TIP3 H160002 2.468 5.937 0.504 0.0252 0.4807 -0.8122 34476TIP3 H260003 2.619 5.951 0.494 0.1642 -1.0800 -1.1260 34477TIP3 OH260004 9.836 2.613 2.587 -0.3613 -0.0457 0.0190 34477TIP3 H160005 9.919 2.645 2.622 -0.8767 0.5513 0.7238 34477TIP3 H260006 9.786 2.692 2.567 -0.3018 -0.3849 -1.5599 34478TIP3 OH260007 3.507 3.347 3.089 0.4696 -0.1304 -0.5628 34478TIP3 H160008 3.572 3.353 3.018 0.3411 0.8991 -0.6109 34478TIP3 H260009 3.542 3.280 3.147 1.8882 0.7927 -0.2948 34479TIP3 OH260010 4.968 2.112 10.485 -0.1613 -0.1851 -0.1276 34479TIP3 H160011 4.983 2.109 10.580 0.1183 -1.0890 -0.2015 34479TIP3 H260012 5.028 2.048 10.448 -1.0602 -0.6581 -0.8162 34480TIP3 OH260013 7.905 1.025 0.701 0.0781 -0.1824 0.1010 34480TIP3 H160014 7.830 0.979 0.740 0.7842 -0.3844 1.2555 34480TIP3 H260015 7.867 1.074 0.628 -0.9039 -1.5908 -0.3850 34481TIP3 OH260016 10.423 4.514 1.559 -0.2722 -0.4918 -0.3043 34481TIP3 H160017 10.508 4.498 1.601 1.7302 4.7286 -1.5510 34481TIP3 H260018 10.378 4.573 1.619 -0.3894 1.4394 -2.2048 34482TIP3 OH260019 3.000 9.732 3.679 0.5683 0.4849 0.3714 34482TIP3 H160020 3.075 9.769 3.632 0.8844 0.9473 1.2102 34482TIP3 H260021 2.924 9.756 3.626 0.9468 0.7125 -0.0717 34483TIP3 OH260022 1.498 11.327 3.315 0.4067 0.3035 0.4589 34483TIP3 H160023 1.447 11.250 3.288 2.2677 -0.2061 -2.0489 34483TIP3 H260024 1.556 11.295 3.385 1.4301 -0.7732 -0.8180 34484TIP3 OH260025 2.270 6.888 4.273 -0.5202 -0.6424 0.3633 34484TIP3 H160026 2.322 6.809 4.288 1.3331 0.4753 0.1826 34484TIP3 H260027 2.333 6.959 4.278 -1.9524 0.7614 -0.5519 34485TIP3 OH260028 6.165 2.875 12.206 0.2180 -0.3699 0.5601 34485TIP3 H160029 6.175 2.832 12.121 -1.0905 0.5388 -0.0855 34485TIP3 H260030 6.159 2.803 12.269 -2.4598 -1.2271 -0.5458 34486TIP3 OH260031 6.385 11.544 1.912 -0.0972 0.0223 0.1020 34486TIP3 H160032 6.467 11.548 1.961 -1.6785 -0.0982 2.9929 34486TIP3 H260033 6.349 11.633 1.919 -0.7947 -0.2440 -0.0237 34487TIP3 OH260034 6.579 9.803 3.296 0.4541 0.0078 0.2610 34487TIP3 H160035 6.558 9.830 3.385 1.3866 0.9654 0.2117 34487TIP3 H260036 6.669 9.772 3.300 0.0285 -1.3802 -0.0774 34488TIP3 OH260037 0.838 7.129 1.302 -0.2551 0.6015 0.3983 34488TIP3 H160038 0.869 7.090 1.220 -1.1448 -0.2464 0.4495 34488TIP3 H260039 0.845 7.223 1.288 1.8363 0.4754 0.2217 34489TIP3 OH260040 8.329 0.618 13.142 0.4473 0.1803 -0.6606 34489TIP3 H160041 8.335 0.641 13.235 -0.3322 0.2806 -0.6276 34489TIP3 H260042 8.392 0.547 13.130 -0.9847 -1.3272 0.4234 34490TIP3 OH260043 9.404 0.403 1.507 0.3260 0.3512 0.2548 34490TIP3 H160044 9.359 0.325 1.539 -1.1378 0.4894 -1.2954 34490TIP3 H260045 9.471 0.370 1.448 -0.8840 0.2455 -1.1088 34491TIP3 OH260046 9.550 6.500 12.468 -0.0145 0.0003 -0.3625 34491TIP3 H160047 9.568 6.537 12.554 -2.0371 -0.4303 0.3035 34491TIP3 H260048 9.631 6.455 12.443 -0.2241 -2.3412 2.6223 34492TIP3 OH260049 9.698 2.734 1.886 -0.0758 0.2607 -0.2714 34492TIP3 H160050 9.753 2.656 1.885 -0.8134 -0.3790 2.5390 34492TIP3 H260051 9.608 2.701 1.886 -0.3995 1.0532 1.3100 34493TIP3 OH260052 1.197 3.621 1.349 0.2943 -0.2938 -0.0737 34493TIP3 H160053 1.282 3.576 1.351 0.4183 -0.0493 1.5924 34493TIP3 H260054 1.134 3.553 1.371 0.2310 -0.1505 0.1892 34494TIP3 OH260055 7.225 10.458 1.944 0.3295 1.0174 -0.0304 34494TIP3 H160056 7.187 10.538 1.908 -1.2958 0.8841 1.2564 34494TIP3 H260057 7.208 10.391 1.878 -0.7643 1.1988 0.0441 34495TIP3 OH260058 11.154 11.462 0.534 0.5271 -0.2060 0.2155 34495TIP3 H160059 11.167 11.397 0.603 1.2234 -0.5570 -0.2279 34495TIP3 H260060 11.132 11.410 0.456 0.6567 0.1162 -0.0394 34496TIP3 OH260061 4.102 1.356 11.895 0.2781 -0.0925 -0.1214 34496TIP3 H160062 4.011 1.374 11.920 0.7574 0.4565 1.2957 34496TIP3 H260063 4.098 1.345 11.799 -1.2576 -0.0172 -0.0985 34497TIP3 OH260064 10.632 7.354 1.461 -0.1680 0.3561 0.3711 34497TIP3 H160065 10.625 7.449 1.464 -0.5859 0.3618 -0.3800 34497TIP3 H260066 10.543 7.323 1.475 0.2323 -0.0097 2.4540 34498TIP3 OH260067 3.163 1.015 4.240 0.0230 0.1142 -0.6367 34498TIP3 H160068 3.241 0.965 4.264 0.2445 0.6920 -0.1407 34498TIP3 H260069 3.173 1.031 4.146 -0.0632 -0.7769 -0.8109 34499TIP3 OH260070 3.928 10.759 3.118 0.6060 -0.3138 -0.6360 34499TIP3 H160071 3.900 10.714 3.039 -1.1033 1.0217 -0.8489 34499TIP3 H260072 3.889 10.710 3.190 -1.0783 0.6489 -0.8556 34500TIP3 OH260073 6.088 6.977 2.661 0.2113 0.6589 0.0103 34500TIP3 H160074 6.160 6.985 2.723 0.6081 0.9656 -0.4818 34500TIP3 H260075 6.130 6.971 2.575 -0.2275 -1.7954 -0.1046 34501TIP3 OH260076 1.293 2.498 11.527 -1.3607 0.6886 0.2152 34501TIP3 H160077 1.259 2.527 11.442 -2.0531 -0.7774 -0.0287 34501TIP3 H260078 1.216 2.472 11.577 -1.0158 2.0482 1.5360 34502TIP3 OH260079 1.796 8.686 12.651 -0.3622 0.5513 0.0823 34502TIP3 H160080 1.847 8.647 12.721 -0.4630 1.6876 0.8240 34502TIP3 H260081 1.858 8.698 12.579 -0.0865 0.0244 0.2334 34503TIP3 OH260082 7.137 11.291 12.063 -0.1930 0.0743 0.7725 34503TIP3 H160083 7.185 11.312 12.143 0.3073 1.8206 0.0518 34503TIP3 H260084 7.075 11.363 12.052 -0.6819 -0.4588 -0.0904 34504TIP3 OH260085 2.841 4.761 12.330 0.4145 0.1087 -0.4848 34504TIP3 H160086 2.830 4.669 12.305 -4.0472 -1.0587 3.9889 34504TIP3 H260087 2.890 4.758 12.412 2.8942 2.2430 -1.7321 34505TIP3 OH260088 3.086 3.388 4.593 0.1132 -0.3354 -0.0814 34505TIP3 H160089 3.040 3.427 4.667 -0.4506 -0.2924 -0.4454 34505TIP3 H260090 3.046 3.301 4.583 -1.0563 0.3021 -1.4008 34506TIP3 OH260091 1.771 6.433 13.027 0.1148 -0.2651 -0.4862 34506TIP3 H160092 1.803 6.379 12.954 1.1477 0.0767 -0.2949 34506TIP3 H260093 1.837 6.501 13.038 -0.3425 0.0563 0.3723 34507TIP3 OH260094 5.578 11.034 0.284 0.2244 0.4229 -0.2918 34507TIP3 H160095 5.622 11.118 0.271 0.4432 0.3797 0.1427 34507TIP3 H260096 5.643 10.969 0.256 -0.0154 0.4042 -0.8123 34508TIP3 OH260097 9.080 7.776 3.782 0.0006 -0.0558 -0.1876 34508TIP3 H160098 8.990 7.806 3.779 -0.0175 -0.1391 -0.5306 34508TIP3 H260099 9.126 7.832 3.719 0.1804 -0.0370 -0.0403 34509TIP3 OH260100 8.815 2.790 4.608 0.5027 -0.5366 -0.0251 34509TIP3 H160101 8.777 2.842 4.678 -3.8965 0.9259 -3.0445 34509TIP3 H260102 8.827 2.703 4.646 -0.2294 0.5199 2.8775 34510TIP3 OH260103 7.386 1.798 4.254 -0.4832 0.0335 -0.5251 34510TIP3 H160104 7.425 1.834 4.334 1.5189 -1.5194 -0.7305 34510TIP3 H260105 7.430 1.844 4.183 -0.7757 -0.0570 -0.7671 34511TIP3 OH260106 1.195 5.130 11.761 -0.2467 0.3701 -0.3847 34511TIP3 H160107 1.117 5.185 11.769 -0.2121 0.1919 1.9366 34511TIP3 H260108 1.164 5.051 11.717 -0.9748 0.9751 -0.9922 34512TIP3 OH260109 11.106 10.100 3.878 -0.1389 0.8976 0.3429 34512TIP3 H160110 11.092 10.019 3.830 -0.2345 1.9039 -1.4337 34512TIP3 H260111 11.176 10.080 3.941 0.3398 -0.3615 -0.5584 34513TIP3 OH260112 1.880 5.163 0.728 0.3141 0.3878 -0.0133 34513TIP3 H160113 1.925 5.156 0.812 0.9948 2.3963 -0.1437 34513TIP3 H260114 1.887 5.076 0.689 -1.1742 -0.9788 2.5299 34514TIP3 OH260115 0.106 0.188 3.651 0.1340 -0.0882 -0.2148 34514TIP3 H160116 0.023 0.219 3.687 0.0954 -0.1561 -0.2452 34514TIP3 H260117 0.088 0.100 3.620 0.1923 -0.0678 -0.3104 34515TIP3 OH260118 8.229 8.809 10.851 0.2672 -0.0849 -0.2921 34515TIP3 H160119 8.279 8.727 10.857 -1.1933 -0.9472 0.6911 34515TIP3 H260120 8.141 8.786 10.882 -0.9574 1.2340 -2.5542 34516TIP3 OH260121 7.730 3.221 1.555 0.3703 0.3436 0.2722 34516TIP3 H160122 7.786 3.180 1.621 0.5420 -0.7140 -0.5088 34516TIP3 H260123 7.641 3.202 1.584 0.4494 -0.8200 -0.2185 34517TIP3 OH260124 0.396 0.252 10.191 -0.1518 0.7511 -0.0895 34517TIP3 H160125 0.313 0.207 10.205 -0.1852 0.6681 -0.5260 34517TIP3 H260126 0.461 0.183 10.182 0.3052 0.8321 2.1155 34518TIP3 OH260127 9.119 11.341 4.877 0.4884 0.2674 0.7723 34518TIP3 H160128 9.062 11.267 4.854 0.6042 0.1397 0.8971 34518TIP3 H260129 9.090 11.412 4.820 2.2760 -0.6705 -1.4421 34519TIP3 OH260130 0.902 8.114 2.942 -0.0899 0.2650 0.2464 34519TIP3 H160131 0.950 8.046 2.990 -1.6779 -0.3320 1.0862 34519TIP3 H260132 0.811 8.085 2.945 -0.5568 1.4706 -1.0736 34520TIP3 OH260133 7.876 0.518 12.092 0.2640 0.0214 -0.1751 34520TIP3 H160134 7.932 0.581 12.137 1.4516 -0.5932 -0.7541 34520TIP3 H260135 7.892 0.534 11.999 0.6967 -1.2156 -0.3308 34521TIP3 OH260136 1.385 2.768 12.752 0.0353 0.5530 0.3946 34521TIP3 H160137 1.383 2.691 12.694 0.4225 -0.3210 1.5010 34521TIP3 H260138 1.350 2.736 12.835 -0.5889 1.8054 0.6313 34522TIP3 OH260139 4.531 8.026 3.092 -0.0011 0.2271 0.2155 34522TIP3 H160140 4.618 8.034 3.055 0.5248 0.9873 1.5410 34522TIP3 H260141 4.544 7.981 3.176 -0.5662 2.1468 1.3932 34523TIP3 OH260142 2.687 5.381 2.934 0.1557 0.7110 0.5293 34523TIP3 H160143 2.716 5.292 2.916 -0.8457 0.2964 0.9199 34523TIP3 H260144 2.616 5.397 2.872 -1.1585 0.4208 1.9104 34524TIP3 OH260145 2.781 7.012 0.096 0.3474 0.2446 -0.1969 34524TIP3 H160146 2.712 7.076 0.113 0.4280 0.0042 1.1601 34524TIP3 H260147 2.774 6.993 0.003 -2.1430 -0.5872 0.0896 34525TIP3 OH260148 8.395 6.183 11.165 -0.9096 0.5305 0.5336 34525TIP3 H160149 8.367 6.149 11.250 -1.6291 1.7874 0.8210 34525TIP3 H260150 8.484 6.216 11.181 0.5928 -2.7572 -0.1954 34526TIP3 OH260151 7.729 2.083 3.830 0.6311 0.5402 0.4146 34526TIP3 H160152 7.809 2.136 3.819 2.8755 -2.9451 -1.8854 34526TIP3 H260153 7.702 2.061 3.741 -0.8322 -1.2397 1.2389 34527TIP3 OH260154 11.569 1.775 11.567 0.0590 -0.2579 -0.4438 34527TIP3 H160155 11.629 1.760 11.640 0.5592 -0.9421 -0.9857 34527TIP3 H260156 11.526 1.858 11.588 2.8770 1.5069 -1.1560 34528TIP3 OH260157 3.246 10.655 11.090 -0.2913 -0.0765 0.0920 34528TIP3 H160158 3.237 10.720 11.160 0.3707 0.6659 -0.4901 34528TIP3 H260159 3.339 10.653 11.071 -0.6652 1.5854 -2.4298 34529TIP3 OH260160 2.102 1.217 13.565 0.2813 0.4887 0.0404 34529TIP3 H160161 2.056 1.199 13.483 -0.3661 -0.0653 0.5157 34529TIP3 H260162 2.038 1.265 13.618 0.1943 -0.3781 0.7442 34530TIP3 OH260163 5.677 11.182 4.571 -0.8028 0.1644 -0.3424 34530TIP3 H160164 5.659 11.204 4.479 -2.0607 1.9391 0.2943 34530TIP3 H260165 5.649 11.258 4.620 -2.7298 -1.7838 1.7771 34531TIP3 OH260166 7.882 5.014 1.055 -0.0512 -0.0691 -0.4502 34531TIP3 H160167 7.840 4.938 1.015 -0.2997 0.0748 -0.4672 34531TIP3 H260168 7.810 5.074 1.075 0.2284 0.6151 -1.4095 34532TIP3 OH260169 9.355 4.522 0.852 -0.0896 0.4884 -0.3943 34532TIP3 H160170 9.391 4.522 0.764 -0.2023 -0.4022 -0.4534 34532TIP3 H260171 9.352 4.614 0.877 -1.6377 0.9258 -1.9700 34533TIP3 OH260172 10.132 8.917 12.854 0.1362 -0.0315 0.1429 34533TIP3 H160173 10.119 8.860 12.930 -1.1596 0.1546 0.0809 34533TIP3 H260174 10.045 8.952 12.835 0.0273 -1.6169 -2.6816 34534TIP3 OH260175 7.127 4.037 11.165 0.1311 0.3842 -0.9054 34534TIP3 H160176 7.154 4.107 11.105 0.7876 0.8824 -0.0551 34534TIP3 H260177 7.187 4.044 11.239 -1.0174 0.1664 0.0865 34535TIP3 OH260178 9.900 5.168 9.298 0.1174 -0.5629 0.2168 34535TIP3 H160179 9.940 5.211 9.372 -0.6226 0.9383 -0.2237 34535TIP3 H260180 9.880 5.079 9.329 1.4142 -0.5239 1.2185 34536TIP3 OH260181 10.452 7.116 3.144 0.6361 0.1074 -0.2026 34536TIP3 H160182 10.429 7.071 3.226 0.1245 -0.5057 -0.6772 34536TIP3 H260183 10.452 7.209 3.168 0.9710 -0.0829 0.6065 34537TIP3 OH260184 2.028 10.974 2.679 -0.3773 -0.2165 0.1214 34537TIP3 H160185 2.008 10.882 2.661 1.0407 -0.6241 0.5878 34537TIP3 H260186 2.034 11.014 2.592 0.8335 -0.9709 -0.1561 34538TIP3 OH260187 6.076 10.112 0.341 0.6615 -0.5909 -0.4600 34538TIP3 H160188 6.067 10.173 0.268 -1.1308 -2.0075 -1.5179 34538TIP3 H260189 6.000 10.128 0.397 -0.1673 -2.1750 -1.0624 34539TIP3 OH260190 2.597 9.278 10.000 -0.1107 0.3424 -0.2085 34539TIP3 H160191 2.557 9.233 10.074 -1.2862 1.9373 0.1961 34539TIP3 H260192 2.650 9.212 9.956 -0.7425 -1.0585 1.0766 34540TIP3 OH260193 6.653 5.065 13.271 -0.2108 0.1930 -0.1222 34540TIP3 H160194 6.647 5.092 13.179 -1.9610 1.2440 0.2534 34540TIP3 H260195 6.624 5.142 13.320 0.5275 -0.4157 1.3178 34541TIP3 OH260196 10.786 8.871 1.261 0.7441 0.9743 -0.0804 34541TIP3 H160197 10.779 8.836 1.172 1.3496 0.7337 -0.0400 34541TIP3 H260198 10.833 8.954 1.251 -0.1848 1.5113 -0.1093 34542TIP3 OH260199 0.279 10.422 1.281 0.3081 -0.8111 -0.1325 34542TIP3 H160200 0.357 10.477 1.272 0.3147 -0.5226 1.3050 34542TIP3 H260201 0.207 10.484 1.288 0.3944 -0.8720 2.2602 34543TIP3 OH260202 6.809 0.292 10.217 0.2072 0.1471 0.0797 34543TIP3 H160203 6.896 0.330 10.208 0.4247 0.1967 2.0836 34543TIP3 H260204 6.766 0.344 10.285 -0.5424 -1.3281 0.7939 34544TIP3 OH260205 7.250 10.973 4.164 -0.5526 0.0169 0.0708 34544TIP3 H160206 7.339 11.004 4.185 0.1743 -1.7694 -0.2256 34544TIP3 H260207 7.263 10.889 4.121 -2.4814 -1.7027 2.5428 34545TIP3 OH260208 4.510 10.765 4.993 0.2523 0.3180 0.0080 34545TIP3 H160209 4.527 10.673 5.014 0.3343 0.1186 -0.8830 34545TIP3 H260210 4.587 10.811 5.025 0.4209 0.0151 0.0451 34546TIP3 OH260211 9.674 6.570 0.367 -0.4501 0.2682 -0.1749 34546TIP3 H160212 9.769 6.556 0.376 -0.5798 -1.0600 -0.6602 34546TIP3 H260213 9.663 6.602 0.278 -0.3530 1.7070 0.3001 34547TIP3 OH260214 -0.005 11.243 4.322 -0.5982 -0.3873 0.4014 34547TIP3 H160215 0.017 11.324 4.367 -0.3265 -0.1183 -0.2087 34547TIP3 H260216 0.023 11.257 4.231 -1.4681 -0.7848 0.0633 34548TIP3 OH260217 7.104 0.833 10.646 0.3286 0.9763 -0.2713 34548TIP3 H160218 7.100 0.791 10.732 1.2820 0.8222 -0.2917 34548TIP3 H260219 7.195 0.824 10.619 -0.2489 -0.3159 -1.9772 34549TIP3 OH260220 6.016 6.571 13.278 0.0788 -0.0936 0.2076 34549TIP3 H160221 6.099 6.601 13.314 1.2423 -1.5084 -1.1595 34549TIP3 H260222 5.953 6.580 13.350 0.9217 2.8736 0.6917 34550TIP3 OH260223 6.185 11.515 1.698 0.1649 0.1051 -0.1593 34550TIP3 H160224 6.276 11.489 1.713 0.2408 -0.7512 -1.8217 34550TIP3 H260225 6.158 11.558 1.779 2.2994 1.1126 0.0836 34551TIP3 OH260226 3.968 1.571 4.651 -0.4153 0.3829 -0.1471 34551TIP3 H160227 3.912 1.554 4.727 -0.7374 1.3632 -0.1499 34551TIP3 H260228 4.057 1.574 4.687 -0.6164 1.3938 0.2988 34552TIP3 OH260229 9.285 10.496 9.411 -0.1624 0.7447 0.7115 34552TIP3 H160230 9.266 10.512 9.503 -1.5174 -1.3160 0.8708 34552TIP3 H260231 9.381 10.489 9.407 -0.0400 1.5370 1.8166 34553TIP3 OH260232 0.766 3.293 3.755 0.0230 0.2397 0.4477 34553TIP3 H160233 0.680 3.273 3.719 -1.4803 1.9060 2.8546 34553TIP3 H260234 0.826 3.283 3.681 -2.5999 1.9090 -2.1033 34554TIP3 OH260235 7.607 1.301 1.177 0.1828 0.3572 0.3757 34554TIP3 H160236 7.644 1.370 1.232 -1.7040 0.3685 1.7090 34554TIP3 H260237 7.554 1.249 1.237 0.0718 -1.1538 -0.9810 34555TIP3 OH260238 2.997 4.330 9.854 0.0731 0.1389 0.2173 34555TIP3 H160239 3.013 4.422 9.834 -0.6523 0.1670 -0.2748 34555TIP3 H260240 2.930 4.303 9.791 1.3692 -1.1447 -0.6712 34556TIP3 OH260241 11.526 9.478 12.292 0.3765 0.1022 -0.4354 34556TIP3 H160242 11.555 9.563 12.259 0.7526 -0.0571 -0.5232 34556TIP3 H260243 11.595 9.452 12.354 0.7170 -0.5333 -1.0618 34557TIP3 OH260244 1.144 8.750 12.862 -0.3714 -0.0781 -0.1575 34557TIP3 H160245 1.106 8.806 12.930 -1.9388 -1.2146 -0.0545 34557TIP3 H260246 1.194 8.684 12.910 1.2991 1.0234 -0.2725 34558TIP3 OH260247 1.399 10.018 1.930 0.2132 -0.4410 -0.1206 34558TIP3 H160248 1.310 9.984 1.919 0.1454 0.0602 -1.1611 34558TIP3 H260249 1.389 10.092 1.989 0.1997 -1.4576 1.2036 34559TIP3 OH260250 7.660 0.831 12.098 -0.5158 -0.2932 -0.5037 34559TIP3 H160251 7.726 0.866 12.039 -0.3241 2.8316 1.3263 34559TIP3 H260252 7.589 0.803 12.041 0.0479 1.6431 -2.2783 34560TIP3 OH260253 7.683 0.218 1.847 -0.2972 -0.3174 -0.2258 34560TIP3 H160254 7.717 0.181 1.766 -0.1658 -1.4652 0.3278 34560TIP3 H260255 7.741 0.182 1.915 0.5555 1.8346 0.2607 34561TIP3 OH260256 10.918 2.265 0.367 0.4085 -0.1755 -0.0376 34561TIP3 H160257 10.981 2.248 0.437 -0.8330 0.3764 1.2623 34561TIP3 H260258 10.907 2.180 0.323 1.4590 -0.4512 0.2039 34562TIP3 OH260259 10.838 11.537 3.625 -0.6069 -0.1483 0.2321 34562TIP3 H160260 10.753 11.550 3.667 -0.3579 0.0942 0.6692 34562TIP3 H260261 10.879 11.466 3.675 -1.2143 -1.4179 -1.0001 34563TIP3 OH260262 0.750 6.015 3.391 -0.1913 -0.1441 0.1037 34563TIP3 H160263 0.782 5.937 3.347 -0.2919 0.1057 -0.4172 34563TIP3 H260264 0.800 6.019 3.473 1.6293 0.6285 -0.9890 34564TIP3 OH260265 9.047 11.086 2.707 -0.0331 -0.1641 0.5043 34564TIP3 H160266 9.070 11.065 2.616 -3.4043 1.5998 -0.9871 34564TIP3 H260267 9.076 11.177 2.719 -2.2574 0.7046 -0.0467 34565TIP3 OH260268 10.690 11.563 3.410 0.2987 0.6597 0.1764 34565TIP3 H160269 10.646 11.634 3.457 -0.6596 -0.9023 1.7631 34565TIP3 H260270 10.760 11.535 3.470 -0.2385 -0.6449 0.2075 34566TIP3 OH260271 2.060 1.428 1.784 0.0159 0.3809 -0.6877 34566TIP3 H160272 1.973 1.440 1.822 0.0394 -0.4701 -0.3511 34566TIP3 H260273 2.090 1.343 1.817 0.2397 -0.1770 -2.2337 34567TIP3 OH260274 6.974 8.241 4.073 -1.0019 0.0979 -0.6714 34567TIP3 H160275 7.024 8.308 4.026 0.1141 -0.1606 0.1102 34567TIP3 H260276 6.986 8.161 4.022 1.9001 -0.6743 1.0146 34568TIP3 OH260277 2.294 10.449 1.261 0.3194 0.0409 0.5190 34568TIP3 H160278 2.275 10.463 1.354 3.5164 -0.0975 1.3031 34568TIP3 H260279 2.278 10.355 1.248 -1.6440 0.3365 0.4492 34569TIP3 OH260280 8.388 6.479 1.434 0.4319 -0.0664 0.8682 34569TIP3 H160281 8.401 6.534 1.512 -0.9805 0.3808 0.8052 34569TIP3 H260282 8.409 6.391 1.464 3.9548 0.5420 0.6631 34570TIP3 OH260283 3.832 0.745 0.695 -0.5092 0.3835 0.1651 34570TIP3 H160284 3.747 0.715 0.728 -0.4906 2.0709 1.9876 34570TIP3 H260285 3.884 0.665 0.685 -0.9070 -0.4236 3.3533 34571TIP3 OH260286 3.105 10.024 13.018 0.7350 -0.2911 0.1781 34571TIP3 H160287 3.045 9.974 13.074 1.4210 -1.4561 -0.0817 34571TIP3 H260288 3.091 9.990 12.930 0.5327 0.6794 -0.1796 34572TIP3 OH260289 10.887 0.071 12.466 -0.0989 0.1301 0.6164 34572TIP3 H160290 10.889 0.052 12.372 2.7787 1.5330 0.2616 34572TIP3 H260291 10.936 -0.001 12.505 -1.5039 -0.5821 1.1344 34573TIP3 OH260292 8.544 3.209 4.548 -0.2975 0.0100 0.3050 34573TIP3 H160293 8.569 3.289 4.501 -1.7996 -1.0847 -2.5976 34573TIP3 H260294 8.620 3.152 4.540 -0.6796 -0.3367 -1.3872 34574TIP3 OH260295 7.875 1.406 10.042 0.8161 -0.0955 0.9605 34574TIP3 H160296 7.967 1.382 10.035 0.7984 0.2503 -1.1497 34574TIP3 H260297 7.837 1.339 10.098 2.5564 0.5055 3.0165 34575TIP3 OH260298 1.678 5.993 13.402 0.5882 -0.5128 -0.5649 34575TIP3 H160299 1.754 5.949 13.362 0.9169 0.4479 -1.0242 34575TIP3 H260300 1.674 6.078 13.359 0.2931 0.1308 0.6958 34576TIP3 OH260301 7.128 4.102 1.137 0.0570 -0.2610 -0.2312 34576TIP3 H160302 7.056 4.041 1.146 0.1580 -0.4081 -0.4047 34576TIP3 H260303 7.108 4.173 1.198 -1.3966 0.8253 -1.8766 34577TIP3 OH260304 8.210 1.262 2.981 -0.0571 -0.5639 -0.2553 34577TIP3 H160305 8.258 1.331 3.027 0.3610 -0.7644 -0.3842 34577TIP3 H260306 8.118 1.280 3.000 -0.1485 1.2956 -1.9762 34578TIP3 OH260307 8.832 2.016 3.187 -0.2832 0.0997 -0.3383 34578TIP3 H160308 8.919 2.025 3.225 -0.3389 -2.3286 0.5588 34578TIP3 H260309 8.849 1.999 3.094 0.0574 1.8493 -0.6211 34579TIP3 OH260310 9.027 5.748 1.502 0.4211 -0.0602 -0.0481 34579TIP3 H160311 8.997 5.764 1.413 -0.3374 -1.6692 -0.1163 34579TIP3 H260312 9.122 5.735 1.495 0.4626 0.4819 -0.5068 34580TIP3 OH260313 1.707 0.312 0.341 0.2099 0.1182 -0.0712 34580TIP3 H160314 1.756 0.235 0.312 0.9185 0.2085 0.8556 34580TIP3 H260315 1.708 0.307 0.436 -0.7502 0.6542 -0.0210 34581TIP3 OH260316 6.622 3.954 0.466 -0.0078 0.2838 -0.0334 34581TIP3 H160317 6.607 4.044 0.493 -2.4374 0.3037 -1.1524 34581TIP3 H260318 6.583 3.949 0.378 1.1889 -1.5483 -0.5212 34582TIP3 OH260319 2.994 8.928 3.078 0.0477 -0.6245 -0.1642 34582TIP3 H160320 3.053 8.912 3.152 1.2082 -1.0465 -1.1479 34582TIP3 H260321 2.973 8.842 3.044 -2.2006 -0.5768 0.9077 34583TIP3 OH260322 0.408 3.343 4.273 0.3576 0.3500 0.0201 34583TIP3 H160323 0.404 3.308 4.184 2.2718 0.1741 -0.0296 34583TIP3 H260324 0.443 3.431 4.263 -0.6517 0.8213 0.5023 34584TIP3 OH260325 3.016 11.567 3.255 0.0461 -0.9954 -0.4833 34584TIP3 H160326 3.014 11.579 3.160 -0.0089 -0.4068 -0.4102 34584TIP3 H260327 2.931 11.600 3.285 0.2600 -0.7129 -0.1803 34585TIP3 OH260328 7.485 5.225 3.909 0.0410 0.3035 0.8390 34585TIP3 H160329 7.424 5.201 3.979 0.3218 1.9290 1.6857 34585TIP3 H260330 7.435 5.283 3.852 1.1441 2.9305 2.3920 34586TIP3 OH260331 2.128 5.017 13.402 -0.2230 0.0152 0.1280 34586TIP3 H160332 2.116 5.015 13.307 0.5169 0.0574 0.0271 34586TIP3 H260333 2.207 4.966 13.417 0.3724 1.0482 0.6076 34587TIP3 OH260334 5.452 2.280 1.842 0.4252 -0.1626 0.7830 34587TIP3 H160335 5.371 2.286 1.891 -1.2951 -1.4052 -1.7008 34587TIP3 H260336 5.490 2.195 1.866 -0.9888 -1.2836 -0.7402 34588TIP3 OH260337 6.290 9.235 2.875 -0.1858 -0.1510 0.5740 34588TIP3 H160338 6.266 9.327 2.871 -0.0407 -0.1381 -0.0862 34588TIP3 H260339 6.276 9.202 2.787 0.7451 -0.5080 0.5465 34589TIP3 OH260340 2.636 1.681 4.144 -0.0103 -0.2987 0.4825 34589TIP3 H160341 2.636 1.730 4.226 -1.6570 0.9419 -0.1820 34589TIP3 H260342 2.692 1.733 4.086 -1.7032 0.8605 -0.2026 34590TIP3 OH260343 0.223 2.179 12.800 -0.3148 0.1544 -0.2799 34590TIP3 H160344 0.246 2.086 12.806 0.2025 0.2802 -0.2718 34590TIP3 H260345 0.128 2.179 12.784 -0.4692 -0.3595 0.5604 34591TIP3 OH260346 10.256 0.694 13.039 -0.6660 -0.1546 -0.0047 34591TIP3 H160347 10.227 0.709 12.949 -0.1017 0.9214 -0.0274 34591TIP3 H260348 10.286 0.603 13.039 0.2854 0.1259 -1.1858 34592TIP3 OH260349 1.248 7.076 3.881 -0.1930 0.1381 -0.2484 34592TIP3 H160350 1.333 7.089 3.924 -1.1840 0.6609 1.6302 34592TIP3 H260351 1.213 7.164 3.869 -0.1354 -0.0230 -1.8022 34593TIP3 OH260352 0.091 10.624 2.183 -0.0955 -0.0546 0.3390 34593TIP3 H160353 0.156 10.563 2.218 -0.2328 -1.1641 -1.2319 34593TIP3 H260354 0.131 10.659 2.104 -1.1174 -0.2297 -0.2812 34594TIP3 OH260355 9.827 11.353 3.667 -0.2343 -0.0342 0.3477 34594TIP3 H160356 9.853 11.404 3.590 0.9836 1.3728 1.6200 34594TIP3 H260357 9.817 11.264 3.635 -0.1023 0.5809 -1.4989 34595TIP3 OH260358 8.894 0.534 2.259 0.4725 -0.5780 0.7135 34595TIP3 H160359 8.821 0.551 2.199 0.6671 0.8336 0.8436 34595TIP3 H260360 8.854 0.531 2.346 0.2669 -2.0940 0.5898 34596TIP3 OH260361 10.328 1.085 3.789 0.8355 -0.3823 0.3267 34596TIP3 H160362 10.337 1.044 3.703 -0.1404 -0.7138 0.3662 34596TIP3 H260363 10.412 1.126 3.806 1.0001 -0.2249 -0.8348 34597TIP3 OH260364 2.571 2.398 1.827 0.3595 -0.2328 -0.0056 34597TIP3 H160365 2.638 2.374 1.763 0.5922 -0.8772 0.4673 34597TIP3 H260366 2.592 2.488 1.853 1.9716 -0.9305 1.2749 34598TIP3 OH260367 0.336 0.703 10.867 0.4177 0.1789 -0.1850 34598TIP3 H160368 0.246 0.697 10.897 0.8480 -1.3478 0.9439 34598TIP3 H260369 0.388 0.668 10.940 1.9002 0.7055 -0.9333 34599TIP3 OH260370 9.479 9.516 3.163 0.7226 0.0759 0.3386 34599TIP3 H160371 9.467 9.424 3.142 1.5842 -0.0072 0.1621 34599TIP3 H260372 9.530 9.516 3.245 -0.5806 0.4018 1.1814 34600TIP3 OH260373 1.801 1.292 0.604 0.3250 1.0047 0.5326 34600TIP3 H160374 1.778 1.339 0.684 -1.6162 0.2809 0.4538 34600TIP3 H260375 1.784 1.354 0.534 -0.7269 0.7248 0.5261 34601TIP3 OH260376 11.339 6.726 1.700 0.0319 -0.7888 -0.2002 34601TIP3 H160377 11.319 6.679 1.619 -0.4100 0.8495 -1.0793 34601TIP3 H260378 11.285 6.805 1.696 0.7025 -0.2217 1.2591 34602TIP3 OH260379 4.669 7.428 2.824 0.3743 0.1115 0.2078 34602TIP3 H160380 4.603 7.417 2.893 1.1178 -2.0539 0.6710 34602TIP3 H260381 4.753 7.413 2.869 1.1326 1.8245 -0.5719 34603TIP3 OH260382 6.527 3.410 13.085 0.4651 -0.2235 -0.5179 34603TIP3 H160383 6.597 3.388 13.024 -0.2407 0.4581 -1.6322 34603TIP3 H260384 6.451 3.424 13.028 -0.2268 0.4127 0.5410 34604TIP3 OH260385 2.595 1.421 4.784 0.0310 0.4010 0.3432 34604TIP3 H160386 2.600 1.373 4.867 0.4698 0.6748 0.4776 34604TIP3 H260387 2.599 1.513 4.810 -1.1924 0.5391 0.1164 34605TIP3 OH260388 9.091 2.050 4.372 0.1932 -0.6237 -0.1331 34605TIP3 H160389 9.160 2.107 4.406 -0.7357 -0.1107 0.9362 34605TIP3 H260390 9.088 1.976 4.432 -0.0988 -0.7141 -0.2532 34606TIP3 OH260391 11.341 1.183 4.121 -0.4215 -0.3216 -0.3473 34606TIP3 H160392 11.271 1.247 4.138 0.1337 1.4789 -3.7926 34606TIP3 H260393 11.409 1.204 4.184 -1.9412 -0.4820 1.4433 34607TIP3 OH260394 2.299 5.853 12.662 -0.3056 0.0534 0.5636 34607TIP3 H160395 2.300 5.858 12.758 2.0391 1.4501 0.5382 34607TIP3 H260396 2.380 5.895 12.635 0.3552 -2.5241 -1.9520 34608TIP3 OH260397 3.249 7.725 2.363 -0.2548 -0.1735 0.0711 34608TIP3 H160398 3.223 7.687 2.447 -4.0510 -1.9077 -1.6044 34608TIP3 H260399 3.236 7.819 2.373 -1.4139 -0.4303 1.2664 34609TIP3 OH260400 3.641 5.968 12.513 -0.6082 -0.3034 0.4515 34609TIP3 H160401 3.611 5.948 12.602 0.1320 -0.0846 0.7559 34609TIP3 H260402 3.736 5.969 12.519 -0.5195 -1.1768 -0.5536 34610TIP3 OH260403 0.794 5.785 3.629 0.0535 -0.1209 -0.0270 34610TIP3 H160404 0.801 5.721 3.559 -0.6815 -0.1358 -0.0913 34610TIP3 H260405 0.783 5.732 3.708 -0.6317 -0.0773 -0.0896 34611TIP3 OH260406 4.597 11.076 3.844 -0.0789 -0.0571 -0.0431 34611TIP3 H160407 4.673 11.021 3.824 0.7459 1.3454 -0.9429 34611TIP3 H260408 4.604 11.150 3.783 0.3226 2.4463 2.7857 34612TIP3 OH260409 1.109 0.916 4.466 0.0760 -0.2146 0.3143 34612TIP3 H160410 1.022 0.918 4.426 0.8666 -1.3104 -1.6381 34612TIP3 H260411 1.108 0.987 4.530 -0.3519 4.1054 -3.8672 34613TIP3 OH260412 9.074 1.665 3.757 0.0429 0.0133 -0.0740 34613TIP3 H160413 9.067 1.704 3.845 -0.8436 1.0808 -0.5905 34613TIP3 H260414 9.033 1.729 3.699 -0.0054 -0.9905 -1.1927 34614TIP3 OH260415 2.812 3.567 3.509 -0.2251 -0.5583 0.2126 34614TIP3 H160416 2.728 3.527 3.530 0.9433 -2.4060 1.7488 34614TIP3 H260417 2.810 3.579 3.414 -2.4843 0.1867 0.3048 34615TIP3 OH260418 10.873 8.445 10.483 -0.0358 0.6266 0.0107 34615TIP3 H160419 10.864 8.536 10.510 0.5143 1.0140 -1.0349 34615TIP3 H260420 10.813 8.397 10.539 0.4128 1.4887 1.2743 34616TIP3 OH260421 8.225 8.036 0.167 0.4030 -0.9095 0.5485 34616TIP3 H160422 8.198 8.113 0.117 -0.5461 -0.7885 1.2216 34616TIP3 H260423 8.202 7.962 0.110 0.6972 -0.7287 0.1873 34617TIP3 OH260424 10.320 0.899 3.989 -0.5210 -0.0225 -0.5881 34617TIP3 H160425 10.289 0.930 4.074 0.7272 0.5265 -0.3104 34617TIP3 H260426 10.293 0.966 3.927 -1.4319 -0.4227 -0.6478 34618TIP3 OH260427 3.402 9.554 10.158 -0.2022 -0.1737 0.0240 34618TIP3 H160428 3.455 9.475 10.150 0.1305 0.1657 -1.2662 34618TIP3 H260429 3.321 9.534 10.110 -0.4615 -0.0140 0.3878 34619TIP3 OH260430 8.111 1.653 11.604 0.0037 -0.0873 -0.4125 34619TIP3 H160431 8.109 1.679 11.696 -1.3818 0.5652 -0.5908 34619TIP3 H260432 8.149 1.728 11.558 -2.0323 0.8645 -0.6763 34620TIP3 OH260433 3.750 6.011 5.170 -0.1279 -0.0816 0.1610 34620TIP3 H160434 3.798 5.929 5.159 -0.8202 -0.7524 1.7283 34620TIP3 H260435 3.815 6.080 5.155 0.6210 -0.9203 -0.5300 34621TIP3 OH260436 2.242 0.412 13.289 0.3634 -0.9206 0.6751 34621TIP3 H160437 2.206 0.498 13.266 -0.6305 -1.7264 -0.9981 34621TIP3 H260438 2.323 0.406 13.238 1.5361 -0.2036 2.3607 34622TIP3 OH260439 5.291 2.455 4.420 -1.0592 -0.0108 0.0161 34622TIP3 H160440 5.320 2.366 4.400 3.4860 1.3586 -0.7448 34622TIP3 H260441 5.295 2.461 4.516 -1.2878 -0.5680 0.0623 34623TIP3 OH260442 4.760 9.171 11.434 0.2235 0.3923 0.0357 34623TIP3 H160443 4.682 9.201 11.480 0.7089 -1.0027 1.8621 34623TIP3 H260444 4.761 9.076 11.446 1.6476 0.2583 -0.8458 34624TIP3 OH260445 2.609 1.421 4.034 0.0793 0.0222 -0.2749 34624TIP3 H160446 2.625 1.499 4.086 0.0092 -0.9190 1.2051 34624TIP3 H260447 2.672 1.356 4.066 0.3983 -0.4344 -1.7326 34625TIP3 OH260448 8.139 3.919 12.448 -0.4851 -0.3045 0.3136 34625TIP3 H160449 8.067 3.956 12.500 -0.5616 -1.4292 1.0402 34625TIP3 H260450 8.204 3.894 12.513 -0.7223 -2.0363 -0.0812 34626TIP3 OH260451 10.307 7.133 4.726 0.2170 0.3748 0.1175 34626TIP3 H160452 10.358 7.077 4.786 -1.3165 -0.2335 0.9210 34626TIP3 H260453 10.226 7.084 4.711 -0.4442 1.6210 -0.5528 34627TIP3 OH260454 7.936 3.130 2.011 -0.3435 -0.1768 -0.6823 34627TIP3 H160455 7.865 3.069 2.034 -0.9916 0.1251 -1.8264 34627TIP3 H260456 7.947 3.184 2.090 -0.9661 -0.6223 -0.2803 34628TIP3 OH260457 1.520 8.047 0.258 -0.5051 -0.4167 0.3447 34628TIP3 H160458 1.584 8.090 0.316 -2.9742 1.4867 1.8877 34628TIP3 H260459 1.503 7.963 0.300 -0.4728 -0.0866 1.0401 34629TIP3 OH260460 1.870 8.034 3.100 -0.2598 -0.2215 0.3319 34629TIP3 H160461 1.850 8.116 3.054 -1.5079 -0.8029 -0.2016 34629TIP3 H260462 1.954 8.050 3.142 0.0397 0.9542 -0.6698 34630TIP3 OH260463 4.313 10.462 1.233 0.5206 0.1858 0.6590 34630TIP3 H160464 4.384 10.457 1.297 -1.0837 -1.0650 2.4940 34630TIP3 H260465 4.341 10.407 1.160 1.5309 -0.0714 1.2291 34631TIP3 OH260466 1.508 9.493 1.643 -0.3042 0.1732 -0.3479 34631TIP3 H160467 1.525 9.486 1.737 1.0190 0.2449 -0.5669 34631TIP3 H260468 1.442 9.563 1.636 -1.5374 -0.8363 0.6122 34632TIP3 OH260469 9.903 9.131 0.201 0.1910 0.5139 0.1567 34632TIP3 H160470 9.886 9.215 0.244 -0.5194 0.0843 0.7534 34632TIP3 H260471 9.822 9.081 0.214 0.3492 -0.0068 -0.8049 34633TIP3 OH260472 1.647 5.101 0.340 0.2507 -0.0815 0.0493 34633TIP3 H160473 1.579 5.154 0.381 0.4674 1.2432 -1.1973 34633TIP3 H260474 1.632 5.013 0.373 -1.7291 0.2735 0.2460 34634TIP3 OH260475 3.381 5.707 4.151 -0.1995 -0.6298 -0.0831 34634TIP3 H160476 3.353 5.651 4.079 1.5349 -0.2587 -1.1074 34634TIP3 H260477 3.435 5.775 4.109 -1.3576 1.2038 1.2313 34635TIP3 OH260478 0.871 4.477 3.840 0.2027 -0.1991 -0.2547 34635TIP3 H160479 0.886 4.566 3.873 -1.7819 -0.2693 1.0773 34635TIP3 H260480 0.958 4.444 3.818 0.8932 2.5247 -2.1181 34636TIP3 OH260481 4.423 0.351 2.578 -0.7096 0.5210 0.2756 34636TIP3 H160482 4.499 0.294 2.569 -0.7955 0.6868 -2.0375 34636TIP3 H260483 4.411 0.390 2.491 -2.3548 1.8965 1.0491 34637TIP3 OH260484 1.009 3.387 4.762 -0.7528 0.2374 0.3376 34637TIP3 H160485 0.917 3.409 4.749 -0.5991 -0.0530 -1.5148 34637TIP3 H260486 1.053 3.472 4.772 -1.2259 0.3662 1.4771 34638TIP3 OH260487 1.520 3.766 1.239 0.1067 0.1232 0.0590 34638TIP3 H160488 1.474 3.723 1.310 -0.0020 -0.8675 -0.5873 34638TIP3 H260489 1.579 3.699 1.205 0.3669 0.6720 -0.6009 34639TIP3 OH260490 0.804 2.359 1.532 0.5497 -0.0935 0.3459 34639TIP3 H160491 0.765 2.314 1.457 -1.0481 0.1134 1.0108 34639TIP3 H260492 0.884 2.310 1.551 0.2756 -0.9585 -0.6554 34640TIP3 OH260493 4.231 5.287 3.626 -0.3006 0.3115 0.4038 34640TIP3 H160494 4.317 5.245 3.615 -0.0721 -0.1431 3.2098 34640TIP3 H260495 4.174 5.217 3.658 -2.9072 -0.3804 -4.6391 34641TIP3 OH260496 9.684 2.515 3.894 -0.1997 0.1876 0.2665 34641TIP3 H160497 9.748 2.526 3.824 -0.4417 0.3139 0.0664 34641TIP3 H260498 9.662 2.422 3.892 -0.6161 0.2912 -0.1842 34642TIP3 OH260499 6.586 4.647 1.853 -0.1424 0.5256 1.2140 34642TIP3 H160500 6.659 4.708 1.841 -0.5877 0.8642 0.1683 34642TIP3 H260501 6.587 4.627 1.947 1.5105 0.2600 1.1826 34643TIP3 OH260502 9.844 3.721 1.991 0.1237 -0.2558 0.0275 34643TIP3 H160503 9.825 3.810 1.960 -1.9208 -0.7155 -0.1392 34643TIP3 H260504 9.761 3.675 1.984 1.1943 -2.2588 -0.0494 34644TIP3 OH260505 4.594 1.766 1.505 -0.3537 -0.5602 0.4166 34644TIP3 H160506 4.672 1.819 1.490 0.1443 -1.1721 0.8065 34644TIP3 H260507 4.561 1.796 1.590 0.1610 -1.1483 0.8310 34645TIP3 OH260508 1.366 5.589 4.025 -0.1092 -0.1020 0.1163 34645TIP3 H160509 1.362 5.502 4.064 -0.1045 -0.1869 -0.0689 34645TIP3 H260510 1.293 5.637 4.065 0.1195 -0.0716 0.4998 34646TIP3 OH260511 0.964 9.983 3.003 0.7881 0.3993 -0.6301 34646TIP3 H160512 0.958 9.888 2.988 -0.7780 0.4829 -0.7276 34646TIP3 H260513 0.902 9.999 3.075 0.7294 1.4042 -0.8981 34647TIP3 OH260514 1.470 11.226 1.630 -0.3862 0.1610 -0.0283 34647TIP3 H160515 1.484 11.138 1.666 1.1265 0.3105 -0.2216 34647TIP3 H260516 1.553 11.272 1.645 -0.6447 1.0762 -1.3024 34648TIP3 OH260517 2.247 10.779 2.575 0.0053 0.2236 -0.1137 34648TIP3 H160518 2.289 10.735 2.649 0.4766 0.3591 -0.3008 34648TIP3 H260519 2.252 10.872 2.597 -0.1150 0.2466 -0.1822 34649TIP3 OH260520 4.142 1.899 0.798 0.0589 -0.0052 -0.3602 34649TIP3 H160521 4.078 1.846 0.751 -0.3944 -0.0958 0.3542 34649TIP3 H260522 4.171 1.844 0.871 0.3772 0.3291 -0.2312 34650TIP3 OH260523 4.636 7.706 2.277 -0.1433 0.1063 0.4600 34650TIP3 H160524 4.557 7.654 2.294 1.2514 -2.6600 -1.0562 34650TIP3 H260525 4.620 7.747 2.192 -1.3790 2.6674 1.7946 34651TIP3 OH260526 5.738 3.862 4.570 -0.2428 -0.1936 0.5757 34651TIP3 H160527 5.736 3.766 4.574 1.1511 -0.2273 0.9583 34651TIP3 H260528 5.770 3.888 4.657 -0.1742 0.6017 0.3159 34652TIP3 OH260529 2.604 9.507 4.577 0.4132 -0.3073 0.1697 34652TIP3 H160530 2.536 9.523 4.642 2.5139 -1.5373 2.8536 34652TIP3 H260531 2.576 9.427 4.532 -0.5934 -0.0118 0.2627 34653TIP3 OH260532 1.587 11.573 0.184 0.1005 0.3157 0.1995 34653TIP3 H160533 1.546 11.644 0.234 -0.7517 -0.1890 0.2281 34653TIP3 H260534 1.553 11.584 0.095 2.7640 2.1375 -0.7353 34654TIP3 OH260535 4.117 9.547 3.657 0.6148 -0.0468 0.5273 34654TIP3 H160536 4.176 9.486 3.611 -3.0440 -2.9877 -0.7398 34654TIP3 H260537 4.124 9.522 3.749 -0.8921 -2.6990 0.0303 34655TIP3 OH260538 2.425 1.828 4.620 0.3155 0.0373 0.0202 34655TIP3 H160539 2.340 1.798 4.654 0.8648 -0.3460 1.1003 34655TIP3 H260540 2.405 1.911 4.576 -0.4050 0.7368 1.5819 34656TIP3 OH260541 10.550 8.414 3.793 0.6569 -0.0429 -0.8171 34656TIP3 H160542 10.498 8.373 3.724 2.4415 0.7444 -2.7235 34656TIP3 H260543 10.600 8.341 3.832 0.2763 -0.3588 -0.9084 34657TIP3 OH260544 3.128 0.729 0.416 -0.2371 0.2192 0.3582 34657TIP3 H160545 3.131 0.640 0.451 0.6369 -0.5038 -1.4493 34657TIP3 H260546 3.063 0.725 0.346 -1.8046 1.5871 1.6350 34658TIP3 OH260547 7.049 1.760 1.781 0.2082 -0.1828 0.3903 34658TIP3 H160548 6.966 1.780 1.824 0.5148 0.0272 0.8990 34658TIP3 H260549 7.037 1.672 1.745 -1.3091 1.0043 -2.2681 34659TIP3 OH260550 2.890 5.778 4.864 -0.5176 0.1182 0.5130 34659TIP3 H160551 2.909 5.708 4.926 -1.8495 -1.4934 -0.8114 34659TIP3 H260552 2.804 5.811 4.890 0.2693 1.5838 1.3675 34660TIP3 OH260553 5.106 4.465 11.351 0.1127 0.4269 -0.0154 34660TIP3 H160554 5.182 4.416 11.321 -0.1589 0.3893 -0.6511 34660TIP3 H260555 5.117 4.471 11.446 -0.1013 -1.2697 0.1332 34661TIP3 OH260556 0.503 9.003 0.891 0.2812 0.6075 0.1405 34661TIP3 H160557 0.543 8.924 0.853 -0.1141 -0.2649 1.4472 34661TIP3 H260558 0.574 9.067 0.894 0.3272 0.6977 -1.9614 34662TIP3 OH260559 5.921 1.059 1.962 -0.2915 0.1865 -0.1519 34662TIP3 H160560 5.941 0.967 1.977 0.5490 0.1391 -1.3756 34662TIP3 H260561 5.993 1.090 1.906 -0.8632 1.4355 -0.2285 34663TIP3 OH260562 11.371 5.492 2.335 -0.5770 0.4912 0.4095 34663TIP3 H160563 11.416 5.569 2.299 0.3004 0.1619 0.7662 34663TIP3 H260564 11.387 5.497 2.429 -0.1104 -0.3666 0.3886 34664TIP3 OH260565 5.749 4.047 12.871 -0.1296 -0.2334 0.4476 34664TIP3 H160566 5.684 4.055 12.801 0.2641 -0.2690 0.0714 34664TIP3 H260567 5.811 4.119 12.853 -0.6387 0.4666 1.4224 34665TIP3 OH260568 7.684 10.789 3.250 0.2894 0.4574 0.3866 34665TIP3 H160569 7.686 10.700 3.217 0.4567 0.2207 1.0235 34665TIP3 H260570 7.706 10.844 3.174 0.3473 -0.0516 0.0352 34666TIP3 OH260571 6.149 4.287 11.136 -0.0294 -0.5103 -0.0030 34666TIP3 H160572 6.099 4.362 11.170 2.3387 0.8410 0.8009 34666TIP3 H260573 6.180 4.316 11.050 2.1810 0.1714 0.9426 34667TIP3 OH260574 4.251 2.323 0.110 0.0341 -0.4570 -0.5421 34667TIP3 H160575 4.184 2.388 0.087 0.1822 -0.8798 -2.2919 34667TIP3 H260576 4.238 2.252 0.048 -1.0573 -2.8621 2.2194 34668TIP3 OH260577 10.986 5.337 1.445 -0.6423 0.4413 -0.0381 34668TIP3 H160578 11.044 5.344 1.369 -0.0340 -0.5439 0.3045 34668TIP3 H260579 11.043 5.355 1.520 -0.9417 0.1799 0.2572 34669TIP3 OH260580 1.291 3.179 12.587 0.2248 0.2101 -0.1522 34669TIP3 H160581 1.321 3.139 12.669 0.4722 -0.2973 -0.4840 34669TIP3 H260582 1.321 3.270 12.592 0.0698 0.2327 0.4017 34670TIP3 OH260583 1.547 9.779 0.043 -0.0126 0.3104 -0.4033 34670TIP3 H160584 1.495 9.725 -0.016 1.8640 -0.9591 -0.9820 34670TIP3 H260585 1.526 9.745 0.130 0.6207 -0.9368 -0.7080 34671TIP3 OH260586 4.133 0.453 4.441 0.2610 -0.2851 -0.7745 34671TIP3 H160587 4.107 0.458 4.349 -1.5218 -1.1885 -0.3735 34671TIP3 H260588 4.198 0.383 4.444 0.2314 -0.3411 -1.3325 34672TIP3 OH260589 3.684 10.435 13.592 0.6865 -0.2873 -0.0596 34672TIP3 H160590 3.663 10.469 13.505 0.7118 2.7217 1.0143 34672TIP3 H260591 3.603 10.391 13.620 -0.2593 1.0915 -0.5359 34673TIP3 OH260592 4.718 7.891 4.735 0.1617 -0.2009 -0.1981 34673TIP3 H160593 4.708 7.820 4.799 -1.1006 -0.2989 -0.4728 34673TIP3 H260594 4.642 7.881 4.676 1.5727 -0.4684 -2.0709 34674TIP3 OH260595 2.205 6.279 1.924 -0.3009 0.0356 -0.2092 34674TIP3 H160596 2.296 6.267 1.896 0.0853 -0.4678 1.1757 34674TIP3 H260597 2.201 6.371 1.952 -0.4344 0.2739 -0.9951 34675TIP3 OH260598 4.610 3.643 9.718 0.3444 1.0140 -0.1190 34675TIP3 H160599 4.585 3.567 9.665 -0.9456 1.4609 -0.1804 34675TIP3 H260600 4.670 3.608 9.784 0.7066 0.1660 -0.8869 34676TIP3 OH260601 9.719 10.805 4.283 0.1333 0.4769 0.3261 34676TIP3 H160602 9.728 10.806 4.378 0.2400 -0.2460 0.3295 34676TIP3 H260603 9.801 10.766 4.252 -0.6700 -1.0725 0.0536 34677TIP3 OH260604 4.711 10.467 12.683 0.0560 0.1719 0.2905 34677TIP3 H160605 4.651 10.394 12.665 1.1661 -0.7754 0.3307 34677TIP3 H260606 4.765 10.473 12.604 0.6533 0.2699 0.7003 34678TIP3 OH260607 3.183 6.703 2.013 0.0361 -0.0471 0.8718 34678TIP3 H160608 3.131 6.710 1.933 -0.4624 -0.7181 1.1285 34678TIP3 H260609 3.181 6.790 2.052 -1.5918 -0.2539 1.3026 34679TIP3 OH260610 4.450 0.432 9.956 -0.4463 0.2856 0.5862 34679TIP3 H160611 4.368 0.457 9.913 -1.3918 -1.9740 0.9643 34679TIP3 H260612 4.498 0.383 9.889 0.6781 1.6458 0.3459 34680TIP3 OH260613 6.448 8.566 11.133 -0.2946 -0.1996 -0.2047 34680TIP3 H160614 6.472 8.566 11.225 -1.1210 -0.1279 0.0191 34680TIP3 H260615 6.408 8.481 11.118 -0.0387 -0.2628 -0.5307 34681TIP3 OH260616 4.039 7.854 3.221 -0.2389 0.2791 -0.5961 34681TIP3 H160617 3.955 7.844 3.266 -0.1979 0.1894 -0.5400 34681TIP3 H260618 4.096 7.789 3.261 -0.7335 -1.1083 -2.0412 34682TIP3 OH260619 2.223 8.435 0.242 0.1451 -0.2405 0.1701 34682TIP3 H160620 2.193 8.355 0.198 -2.7060 1.4813 -1.3165 34682TIP3 H260621 2.172 8.438 0.323 2.0776 -1.0773 1.5120 34683TIP3 OH260622 4.326 10.837 1.450 0.2245 0.0689 0.4696 34683TIP3 H160623 4.256 10.775 1.428 0.0255 0.7797 -1.0867 34683TIP3 H260624 4.282 10.906 1.500 0.1830 -0.4052 1.0831 34684TIP3 OH260625 1.859 9.235 3.133 -0.5552 -0.2476 -0.0106 34684TIP3 H160626 1.821 9.156 3.095 -1.0510 -0.5728 1.1319 34684TIP3 H260627 1.886 9.209 3.221 -1.7402 1.1303 0.7988 34685TIP3 OH260628 3.520 11.015 2.618 -0.7868 0.3697 0.4256 34685TIP3 H160629 3.478 11.040 2.536 -0.6330 2.8550 1.0321 34685TIP3 H260630 3.447 11.000 2.678 -0.8973 -1.3857 -0.1024 34686TIP3 OH260631 2.676 1.817 13.542 -0.2369 -0.1949 -0.0718 34686TIP3 H160632 2.633 1.817 13.457 -0.0757 -0.2602 -0.1529 34686TIP3 H260633 2.746 1.881 13.533 -1.2257 1.0223 0.5190 34687TIP3 OH260634 3.850 5.135 11.069 -0.6696 0.1779 -0.3505 34687TIP3 H160635 3.887 5.052 11.040 -2.4064 -0.1832 -1.6986 34687TIP3 H260636 3.859 5.193 10.993 -1.1932 0.6163 -0.0884 34688TIP3 OH260637 9.727 11.005 11.527 -0.0117 -0.4648 0.3889 34688TIP3 H160638 9.808 11.056 11.521 0.6357 -1.6972 -3.0942 34688TIP3 H260639 9.746 10.938 11.592 3.3860 -3.1081 -2.8895 34689TIP3 OH260640 7.660 4.439 13.002 1.0230 -0.1775 -0.0129 34689TIP3 H160641 7.624 4.351 12.987 1.7868 -0.7837 1.5153 34689TIP3 H260642 7.737 4.443 12.945 1.7707 -1.0429 0.8956 34690TIP3 OH260643 1.118 10.800 1.885 -0.7878 -0.0752 -0.0379 34690TIP3 H160644 1.117 10.821 1.792 1.3282 -0.3500 -0.1661 34690TIP3 H260645 1.056 10.862 1.924 -1.9096 -0.1418 -1.6341 34691TIP3 OH260646 11.373 3.233 2.651 0.6723 0.1970 -0.6535 34691TIP3 H160647 11.466 3.221 2.667 0.5979 -0.5306 -0.7184 34691TIP3 H260648 11.366 3.319 2.608 1.2181 0.6224 0.0913 34692TIP3 OH260649 3.247 3.483 2.998 -0.1436 0.2158 -0.0541 34692TIP3 H160650 3.275 3.456 2.910 0.3408 0.1228 0.1252 34692TIP3 H260651 3.156 3.509 2.987 -0.7836 -1.8799 -0.1614 34693TIP3 OH260652 1.896 5.766 2.233 -0.4406 -0.0844 0.4834 34693TIP3 H160653 1.968 5.708 2.210 -0.0783 0.8914 -1.0166 34693TIP3 H260654 1.849 5.721 2.303 0.6060 -1.5312 0.2827 34694TIP3 OH260655 2.434 9.247 11.710 0.2041 0.1240 0.2711 34694TIP3 H160656 2.458 9.251 11.802 -0.0805 1.1748 0.3032 34694TIP3 H260657 2.344 9.214 11.709 -0.4739 1.8896 0.4896 34695TIP3 OH260658 0.433 5.889 12.548 0.2003 -0.2543 -0.5489 34695TIP3 H160659 0.420 5.846 12.464 2.1359 -1.7555 -0.1443 34695TIP3 H260660 0.347 5.890 12.588 -0.6174 -0.1847 -2.2144 34696TIP3 OH260661 9.809 10.456 1.034 0.1313 -0.0391 -0.0536 34696TIP3 H160662 9.826 10.404 1.112 -2.2169 -0.3488 0.3259 34696TIP3 H260663 9.895 10.489 1.008 1.0924 -0.6165 2.1541 34697TIP3 OH260664 8.594 9.167 3.460 -0.4889 0.2950 0.4482 34697TIP3 H160665 8.561 9.134 3.377 -2.7730 -1.6430 1.9945 34697TIP3 H260666 8.574 9.261 3.458 1.0238 0.6422 -1.7813 34698TIP3 OH260667 3.197 3.963 0.995 -0.1083 -0.4524 0.4006 34698TIP3 H160668 3.214 3.871 0.971 -0.6903 -0.5084 0.1872 34698TIP3 H260669 3.243 3.975 1.078 3.2566 0.1541 -1.3427 34699TIP3 OH260670 0.529 10.027 12.615 0.6606 0.1376 0.1301 34699TIP3 H160671 0.454 10.077 12.649 2.0528 1.1217 1.9002 34699TIP3 H260672 0.546 9.961 12.681 -0.7789 -2.4985 -1.9233 34700TIP3 OH260673 0.730 2.912 3.492 0.3922 -0.3194 -0.5602 34700TIP3 H160674 0.758 2.821 3.489 -0.4202 -0.6841 1.4015 34700TIP3 H260675 0.771 2.947 3.571 -3.4476 -0.5491 1.7925 34701TIP3 OH260676 2.710 7.552 4.749 -0.0990 0.0357 -0.2750 34701TIP3 H160677 2.655 7.629 4.753 -0.6197 -0.3620 0.3608 34701TIP3 H260678 2.786 7.579 4.696 -0.8259 0.6197 -1.0374 34702TIP3 OH260679 2.323 10.061 12.363 -0.9508 0.0356 -0.1348 34702TIP3 H160680 2.278 10.119 12.303 -0.7438 -1.5721 -1.9461 34702TIP3 H260681 2.398 10.027 12.313 1.0277 0.8992 2.0334 34703TIP3 OH260682 0.203 4.755 1.124 -0.2803 0.4401 0.0227 34703TIP3 H160683 0.209 4.822 1.192 1.6130 1.2008 -0.8107 34703TIP3 H260684 0.136 4.787 1.065 -0.1849 1.0398 0.2273 34704TIP3 OH260685 4.199 4.513 1.798 0.1873 0.2084 0.2475 34704TIP3 H160686 4.125 4.497 1.740 -0.1953 1.5913 0.3206 34704TIP3 H260687 4.185 4.452 1.871 1.5070 -2.6751 -1.7392 34705TIP3 OH260688 9.874 4.530 3.253 0.4270 0.3402 -0.0748 34705TIP3 H160689 9.815 4.455 3.255 1.7890 -0.8209 -1.0528 34705TIP3 H260690 9.817 4.606 3.251 -1.0047 -0.6718 0.6292 34706TIP3 OH260691 7.839 6.690 0.699 0.5480 -0.4392 0.6481 34706TIP3 H160692 7.806 6.605 0.727 -1.4458 -0.2476 -0.8767 34706TIP3 H260693 7.809 6.698 0.608 -0.0153 2.2034 0.9880 34707TIP3 OH260694 0.573 11.360 1.359 0.5428 0.7320 0.3435 34707TIP3 H160695 0.641 11.316 1.409 0.9716 2.2519 1.1752 34707TIP3 H260696 0.499 11.299 1.358 0.4724 0.6956 2.9686 34708TIP3 OH260697 3.931 10.433 8.882 -0.1565 0.5917 -0.5405 34708TIP3 H160698 3.861 10.467 8.827 -1.1545 -0.5765 -0.0359 34708TIP3 H260699 3.945 10.344 8.851 -0.6657 -0.0599 0.9683 34709TIP3 OH260700 0.266 10.982 13.021 -0.3754 0.7198 -0.0075 34709TIP3 H160701 0.347 10.994 12.972 -0.3429 0.0291 -0.1325 34709TIP3 H260702 0.211 11.056 12.995 -0.6745 -0.0541 -1.7480 34710TIP3 OH260703 0.294 2.386 0.427 0.1831 0.0483 0.0050 34710TIP3 H160704 0.352 2.456 0.398 1.6003 -0.9850 0.2208 34710TIP3 H260705 0.324 2.365 0.516 -0.0506 -0.9633 -0.1395 34711TIP3 OH260706 5.759 7.114 1.743 0.7180 -0.6897 0.3123 34711TIP3 H160707 5.737 7.200 1.707 -0.9218 -1.7338 -1.3619 34711TIP3 H260708 5.800 7.133 1.827 -1.0066 1.6912 0.7174 34712TIP3 OH260709 6.483 1.670 3.452 0.0760 0.3207 -0.4094 34712TIP3 H160710 6.524 1.661 3.538 -0.9487 1.9250 0.2919 34712TIP3 H260711 6.392 1.646 3.466 -0.1038 0.6125 -1.0409 34713TIP3 OH260712 2.860 10.639 4.261 -0.0853 0.2325 0.1827 34713TIP3 H160713 2.949 10.675 4.257 0.7381 -1.6404 0.6575 34713TIP3 H260714 2.852 10.586 4.182 -0.0483 -1.1511 1.0741 34714TIP3 OH260715 4.896 5.962 1.774 -0.4540 -0.0360 0.6841 34714TIP3 H160716 4.837 5.924 1.838 -2.7120 0.9353 -0.7040 34714TIP3 H260717 4.871 6.054 1.770 1.7637 0.6285 0.6364 34715TIP3 OH260718 3.469 2.564 1.200 0.3340 -0.7226 -0.0958 34715TIP3 H160719 3.485 2.470 1.205 -0.1816 -0.8543 -0.8514 34715TIP3 H260720 3.555 2.602 1.183 0.6224 -1.0098 0.6724 34716TIP3 OH260721 0.360 8.972 1.693 0.2855 0.4978 0.0157 34716TIP3 H160722 0.282 8.932 1.656 0.3047 1.8103 -1.5766 34716TIP3 H260723 0.327 9.036 1.757 -0.1304 2.3359 -1.9158 34717TIP3 OH260724 3.059 2.760 11.395 0.3633 -0.0247 -0.2898 34717TIP3 H160725 3.028 2.739 11.307 -0.1698 -0.4935 0.0007 34717TIP3 H260726 3.121 2.691 11.416 0.0055 -0.2804 -0.0550 34718TIP3 OH260727 3.755 7.294 2.494 0.2591 0.2956 -0.0206 34718TIP3 H160728 3.723 7.329 2.411 -0.1933 0.4388 0.2121 34718TIP3 H260729 3.770 7.371 2.548 -0.8706 0.1362 0.5432 34719TIP3 OH260730 8.025 6.897 3.599 -0.4074 0.0833 0.0891 34719TIP3 H160731 7.944 6.905 3.650 -1.4909 0.3446 -1.5841 34719TIP3 H260732 8.000 6.845 3.523 1.7872 -2.6066 1.0355 34720TIP3 OH260733 10.818 4.661 1.368 0.1784 -0.5598 0.0379 34720TIP3 H160734 10.883 4.645 1.300 0.4789 0.0719 0.1759 34720TIP3 H260735 10.867 4.699 1.440 -0.3048 -0.3065 0.2340 34721TIP3 OH260736 10.801 11.005 3.683 -0.0219 -0.4264 0.0622 34721TIP3 H160737 10.889 10.985 3.714 0.2384 -0.0656 -0.4378 34721TIP3 H260738 10.801 10.977 3.591 0.4286 1.9960 -0.7489 34722TIP3 OH260739 9.705 1.365 4.576 0.0561 -0.0410 -0.2216 34722TIP3 H160740 9.656 1.324 4.504 -1.3130 -1.9964 1.6938 34722TIP3 H260741 9.643 1.427 4.615 0.5422 0.4730 -0.2451 34723TIP3 OH260742 3.727 10.533 3.029 0.4122 0.0899 0.2808 34723TIP3 H160743 3.779 10.539 3.109 -1.5413 0.2686 1.6019 34723TIP3 H260744 3.710 10.439 3.018 1.8351 -0.0908 -0.7733 34724TIP3 OH260745 9.809 0.109 9.823 0.4598 -0.4959 -0.0395 34724TIP3 H160746 9.815 0.191 9.776 0.5389 -1.0857 -1.0780 34724TIP3 H260747 9.825 0.041 9.757 -1.7031 -1.4531 0.3154 34725TIP3 OH260748 6.182 10.139 12.947 -0.4551 -0.4258 -0.1026 34725TIP3 H160749 6.267 10.114 12.983 -0.7602 -0.7259 0.4144 34725TIP3 H260750 6.187 10.234 12.938 -0.0809 -0.4353 -0.0367 34726TIP3 OH260751 1.463 2.413 4.078 -0.0671 -0.1354 0.4955 34726TIP3 H160752 1.433 2.425 4.168 -0.2471 2.0998 0.1931 34726TIP3 H260753 1.539 2.355 4.085 -0.7342 -0.8738 1.9470 34727TIP3 OH260754 4.288 2.349 1.816 -0.3822 -0.7841 0.5620 34727TIP3 H160755 4.208 2.313 1.778 -0.9988 1.5700 -0.5378 34727TIP3 H260756 4.262 2.377 1.904 -0.0525 -2.3987 1.1936 34728TIP3 OH260757 7.825 1.002 11.894 0.2404 -0.3027 0.3246 34728TIP3 H160758 7.781 1.076 11.851 -0.6880 -0.8921 0.2250 34728TIP3 H260759 7.917 1.012 11.870 0.2760 1.2762 0.9738 34729TIP3 OH260760 10.123 4.898 4.193 -0.0515 0.3178 -0.3334 34729TIP3 H160761 10.114 4.949 4.112 -1.3018 0.7389 0.0340 34729TIP3 H260762 10.140 4.964 4.260 -0.7175 0.1546 0.0005 34730TIP3 OH260763 11.182 2.502 0.994 0.2300 0.2351 -0.8187 34730TIP3 H160764 11.195 2.588 1.033 0.7824 -0.6371 1.0302 34730TIP3 H260765 11.198 2.441 1.065 -1.2879 -1.3768 -1.7887 34731TIP3 OH260766 5.548 6.218 0.944 0.1021 -0.6945 0.2401 34731TIP3 H160767 5.452 6.225 0.951 0.1477 -0.2235 0.3687 34731TIP3 H260768 5.563 6.125 0.924 -0.3805 -0.7748 0.2354 34732TIP3 OH260769 9.839 0.194 13.241 -0.0921 0.0469 -0.3518 34732TIP3 H160770 9.746 0.196 13.221 -0.5008 1.0406 1.4994 34732TIP3 H260771 9.882 0.208 13.156 -1.6881 2.9387 -0.7920 34733TIP3 OH260772 2.438 3.449 2.606 -0.2323 0.2921 -0.1352 34733TIP3 H160773 2.440 3.480 2.515 -2.6862 -1.8082 -1.0181 34733TIP3 H260774 2.383 3.512 2.651 1.2963 1.5569 0.0750 34734TIP3 OH260775 5.263 10.657 4.772 -0.0196 0.2529 -0.0256 34734TIP3 H160776 5.173 10.632 4.754 0.2777 0.0116 -1.2647 34734TIP3 H260777 5.304 10.663 4.685 1.2585 -0.0458 0.5365 34735TIP3 OH260778 2.859 0.324 13.058 0.3419 -0.0421 0.1309 34735TIP3 H160779 2.821 0.409 13.038 -0.4189 0.0514 1.8547 34735TIP3 H260780 2.916 0.339 13.133 1.0366 -0.8569 -0.2157 34736TIP3 OH260781 2.237 9.891 12.074 -0.5321 -0.5556 0.1183 34736TIP3 H160782 2.229 9.858 11.984 -0.8378 1.7486 -0.7591 34736TIP3 H260783 2.275 9.818 12.122 -0.1490 -1.7963 -1.9232 34737TIP3 OH260784 2.967 2.944 12.326 0.0618 -0.1838 0.0599 34737TIP3 H160785 2.955 2.849 12.328 0.1437 -0.2584 -1.6324 34737TIP3 H260786 2.903 2.977 12.389 1.0343 -1.4194 1.7977 34738TIP3 OH260787 8.686 3.803 3.778 -0.5084 0.3255 -0.2057 34738TIP3 H160788 8.693 3.790 3.683 -0.4062 -0.2074 -0.1303 34738TIP3 H260789 8.776 3.807 3.808 -0.5386 1.2615 -0.2250 34739TIP3 OH260790 6.112 2.206 4.365 0.1854 -0.8970 -0.3353 34739TIP3 H160791 6.046 2.244 4.424 0.5780 -0.8914 0.1042 34739TIP3 H260792 6.194 2.246 4.392 0.3685 -0.8814 -0.9033 34740TIP3 OH260793 6.585 10.222 4.023 -0.5156 0.7746 -0.7576 34740TIP3 H160794 6.598 10.129 4.004 -1.8163 0.8199 -1.9813 34740TIP3 H260795 6.608 10.230 4.116 1.7419 -0.3130 -1.1423 34741TIP3 OH260796 10.892 10.037 2.213 -0.4877 -0.2559 0.1545 34741TIP3 H160797 10.913 9.972 2.280 -0.0205 -0.5669 -0.2880 34741TIP3 H260798 10.934 10.004 2.133 1.2550 1.4452 0.2913 34742TIP3 OH260799 11.635 1.821 3.335 -0.4224 -0.1085 -0.1047 34742TIP3 H160800 11.604 1.905 3.300 1.5443 1.3414 1.3796 34742TIP3 H260801 11.560 1.786 3.381 -0.8851 1.6386 0.5649 34743TIP3 OH260802 9.513 4.583 2.050 0.2471 0.2790 -0.3730 34743TIP3 H160803 9.545 4.493 2.055 0.6414 0.4918 2.4470 34743TIP3 H260804 9.418 4.575 2.057 0.3597 0.1081 1.2417 34744TIP3 OH260805 3.216 1.795 3.321 -0.2359 -0.9609 -0.2162 34744TIP3 H160806 3.137 1.742 3.308 -0.1837 -1.0081 -0.3487 34744TIP3 H260807 3.192 1.882 3.291 0.2201 -1.3249 -1.7073 34745TIP3 OH260808 10.971 7.646 1.696 0.1902 -0.7579 0.0559 34745TIP3 H160809 10.883 7.621 1.724 -1.3476 1.9588 -1.8568 34745TIP3 H260810 10.994 7.719 1.754 1.3016 -1.5829 0.6730 34746TIP3 OH260811 7.348 2.640 1.690 0.3056 0.1256 -0.2309 34746TIP3 H160812 7.266 2.600 1.660 0.6431 0.8197 -2.2288 34746TIP3 H260813 7.332 2.734 1.682 0.9184 0.2965 0.4828 34747TIP3 OH260814 8.127 8.050 0.424 1.0528 -0.1628 0.2632 34747TIP3 H160815 8.189 8.033 0.495 1.8266 -2.9776 -0.9397 34747TIP3 H260816 8.179 8.037 0.344 -0.2172 1.1614 -0.8288 34748TIP3 OH260817 0.268 1.875 3.413 0.6022 -0.0161 -0.1094 34748TIP3 H160818 0.174 1.880 3.400 0.4229 1.0064 1.3499 34748TIP3 H260819 0.280 1.813 3.485 0.8074 1.7647 1.4728 34749TIP3 OH260820 5.456 10.945 5.252 -0.4118 0.2453 -0.6882 34749TIP3 H160821 5.428 11.036 5.259 -1.1465 0.0658 -1.1299 34749TIP3 H260822 5.387 10.903 5.200 1.3461 0.0815 -3.0499 34750TIP3 OH260823 4.008 10.444 13.178 0.0969 0.1322 0.2846 34750TIP3 H160824 4.044 10.494 13.251 2.1910 -0.2160 -0.4335 34750TIP3 H260825 3.994 10.356 13.213 1.6599 -0.1948 0.1709 34751TIP3 OH260826 11.104 11.452 1.150 0.4814 0.5576 -0.3009 34751TIP3 H160827 11.058 11.499 1.080 -0.2760 -0.0283 -0.2162 34751TIP3 H260828 11.035 11.429 1.212 1.1430 1.0457 0.6355 34752TIP3 OH260829 7.602 4.225 12.620 -0.4112 -0.6488 0.1767 34752TIP3 H160830 7.627 4.133 12.633 -0.8968 -0.7526 0.4297 34752TIP3 H260831 7.508 4.227 12.640 -1.1724 -0.7240 -3.0028 34753TIP3 OH260832 5.726 11.493 4.393 0.6569 -0.2212 0.5381 34753TIP3 H160833 5.722 11.400 4.369 -2.7328 -0.2250 0.6662 34753TIP3 H260834 5.775 11.534 4.321 0.1599 -1.7878 -0.7478 34754TIP3 OH260835 9.547 3.506 3.644 -0.3382 -0.4521 0.1849 34754TIP3 H160836 9.630 3.521 3.689 -0.8673 -0.4727 1.1897 34754TIP3 H260837 9.488 3.476 3.713 -1.4776 0.5780 -0.3118 34755TIP3 OH260838 5.044 1.047 4.922 -0.3052 0.1470 0.6769 34755TIP3 H160839 5.026 1.091 4.839 3.1191 0.0500 -0.2612 34755TIP3 H260840 5.081 1.116 4.978 -1.1721 -0.1246 1.6277 34756TIP3 OH260841 9.907 5.629 1.675 -0.2904 -0.7308 0.4167 34756TIP3 H160842 9.981 5.654 1.729 -0.0189 2.3220 -1.1561 34756TIP3 H260843 9.831 5.637 1.733 0.0031 2.3110 0.5366 34757TIP3 OH260844 11.478 2.289 0.313 -0.6520 -0.4095 0.4584 34757TIP3 H160845 11.543 2.219 0.324 -0.1660 -0.0379 -0.0171 34757TIP3 H260846 11.511 2.362 0.364 -2.0246 -1.0611 2.3813 34758TIP3 OH260847 2.513 1.370 5.231 -0.4830 0.2406 0.1097 34758TIP3 H160848 2.465 1.388 5.150 -2.6231 -0.8907 1.0470 34758TIP3 H260849 2.471 1.427 5.296 1.7330 1.7451 0.3477 34759TIP3 OH260850 11.285 0.871 10.402 -0.5835 -0.0634 -0.4131 34759TIP3 H160851 11.331 0.951 10.428 -0.0019 -0.9164 1.3009 34759TIP3 H260852 11.224 0.900 10.335 0.2539 1.6567 -0.4963 34760TIP3 OH260853 10.804 11.509 4.344 -0.0420 -0.3142 -0.3982 34760TIP3 H160854 10.764 11.468 4.422 1.2372 -1.8639 -0.5062 34760TIP3 H260855 10.862 11.441 4.309 4.8244 2.4884 1.2411 34761TIP3 OH260856 1.427 0.989 1.425 -0.1766 -0.6481 0.6978 34761TIP3 H160857 1.353 1.047 1.405 0.8979 -0.0320 -2.0352 34761TIP3 H260858 1.443 1.001 1.518 -3.0025 -0.2303 1.2245 34762TIP3 OH260859 1.027 1.344 3.451 -0.0594 -0.2443 -0.5175 34762TIP3 H160860 1.059 1.259 3.481 -1.0682 -0.8140 -0.9769 34762TIP3 H260861 1.016 1.396 3.531 -1.0772 -1.1499 -0.0398 34763TIP3 OH260862 5.631 6.076 3.127 -0.2897 -0.4787 -1.1163 34763TIP3 H160863 5.604 5.984 3.129 -2.2051 0.0078 1.6946 34763TIP3 H260864 5.720 6.075 3.161 0.2566 -1.3865 -2.4906 34764TIP3 OH260865 8.340 2.156 5.224 0.5616 -0.3174 -0.0348 34764TIP3 H160866 8.415 2.193 5.271 0.2216 0.1040 0.1820 34764TIP3 H260867 8.333 2.066 5.258 -0.4000 0.3489 1.6051 34765TIP3 OH260868 7.754 9.009 3.228 -0.0335 0.7603 -0.0705 34765TIP3 H160869 7.796 9.095 3.220 0.2446 0.6134 -0.2256 34765TIP3 H260870 7.713 9.010 3.314 1.1578 0.5409 0.5248 34766TIP3 OH260871 3.950 10.004 10.926 0.0281 0.5598 -0.1148 34766TIP3 H160872 3.951 9.947 10.849 -3.6757 -0.4708 0.4249 34766TIP3 H260873 3.932 10.091 10.890 -0.4276 0.3056 -0.5256 34767TIP3 OH260874 11.126 4.623 0.079 -0.4260 0.1071 0.2918 34767TIP3 H160875 11.100 4.541 0.036 -1.0480 0.3254 0.2492 34767TIP3 H260876 11.201 4.598 0.134 0.4840 -0.1554 -1.0129 34768TIP3 OH260877 4.421 0.602 1.242 0.1611 -0.2861 -0.2800 34768TIP3 H160878 4.358 0.545 1.287 -0.3221 -0.2319 -0.8698 34768TIP3 H260879 4.436 0.674 1.302 0.8013 -1.0391 0.4943 34769TIP3 OH260880 3.260 6.136 0.942 -0.6913 -0.9735 -0.0863 34769TIP3 H160881 3.316 6.160 1.015 -1.9667 0.1370 0.5706 34769TIP3 H260882 3.296 6.183 0.867 -1.9524 1.5476 0.7732 34770TIP3 OH260883 8.872 7.214 4.436 0.1901 -0.0861 0.2359 34770TIP3 H160884 8.825 7.257 4.507 -2.3330 -0.8128 -0.8573 34770TIP3 H260885 8.903 7.286 4.381 -0.1097 0.4187 0.7125 34771TIP3 OH260886 3.126 10.911 4.021 -0.5282 -0.2399 -0.5283 34771TIP3 H160887 3.127 10.900 3.926 -3.0904 -0.2687 -0.6389 34771TIP3 H260888 3.125 11.006 4.033 3.3533 -0.0720 -0.2887 34772TIP3 OH260889 8.047 8.771 3.154 0.0482 -0.4901 -0.5915 34772TIP3 H160890 8.047 8.728 3.239 2.3969 0.8872 0.2088 34772TIP3 H260891 8.016 8.860 3.173 0.4128 -0.2285 -1.1944 34773TIP3 OH260892 6.306 0.182 3.420 -0.6320 0.5470 -0.5271 34773TIP3 H160893 6.401 0.173 3.419 -0.7294 -1.0920 0.8578 34773TIP3 H260894 6.273 0.094 3.401 -1.8345 0.6395 0.9409 34774TIP3 OH260895 6.961 3.990 3.240 0.1743 -0.5031 -0.0939 34774TIP3 H160896 6.895 3.998 3.308 0.4430 2.2997 -0.0467 34774TIP3 H260897 6.913 4.003 3.158 0.5150 1.0774 -0.0849 34775TIP3 OH260898 7.151 2.907 11.145 0.7359 -0.3912 -0.4066 34775TIP3 H160899 7.242 2.934 11.138 1.2839 -1.9259 0.5661 34775TIP3 H260900 7.148 2.820 11.106 -0.1303 -0.7020 0.3166 34776TIP3 OH260901 7.618 0.978 0.002 -0.4451 -0.4166 -0.2989 34776TIP3 H160902 7.545 1.035 -0.026 -0.0446 0.2591 0.0136 34776TIP3 H260903 7.608 0.971 0.097 1.1764 1.5418 0.0789 34777TIP3 OH260904 2.009 11.182 13.422 -0.4240 0.4293 -0.1781 34777TIP3 H160905 1.930 11.236 13.426 -1.4026 -0.9610 0.0964 34777TIP3 H260906 1.981 11.101 13.379 0.8008 -0.1648 0.0905 34778TIP3 OH260907 2.505 1.756 9.408 0.4839 0.0271 0.5052 34778TIP3 H160908 2.593 1.729 9.433 -0.3854 -2.4149 1.2293 34778TIP3 H260909 2.491 1.717 9.322 0.0070 0.0644 0.5579 34779TIP3 OH260910 0.523 7.195 1.198 -0.1008 0.0095 0.2845 34779TIP3 H160911 0.545 7.104 1.175 0.0033 -0.0334 0.5550 34779TIP3 H260912 0.436 7.208 1.160 0.1492 -0.0012 -0.2991 34780TIP3 OH260913 10.794 1.123 2.562 1.1225 0.1504 0.1526 34780TIP3 H160914 10.748 1.045 2.532 0.7321 0.7338 -0.7914 34780TIP3 H260915 10.794 1.116 2.657 0.4392 -0.6271 0.1012 34781TIP3 OH260916 3.105 6.381 0.562 0.0648 -0.8711 -0.7976 34781TIP3 H160917 3.147 6.302 0.527 -0.5716 -0.8022 -1.7176 34781TIP3 H260918 3.012 6.368 0.547 -0.1051 -0.2307 -0.3502 34782TIP3 OH260919 0.113 0.732 0.477 -0.1573 -0.3441 -0.1755 34782TIP3 H160920 0.175 0.734 0.404 1.5381 -2.9978 1.0449 34782TIP3 H260921 0.053 0.660 0.456 -1.2249 0.4685 -0.0494 34783TIP3 OH260922 5.358 4.754 12.641 -0.0639 0.1547 -0.1562 34783TIP3 H160923 5.298 4.825 12.620 0.0202 0.5008 0.7352 34783TIP3 H260924 5.412 4.788 12.712 0.2587 -0.6497 -0.0002 34784TIP3 OH260925 10.405 3.439 1.652 0.3094 0.3295 0.4205 34784TIP3 H160926 10.344 3.458 1.581 -1.7987 -1.2357 1.6876 34784TIP3 H260927 10.349 3.416 1.727 2.4538 0.0061 2.0292 34785TIP3 OH260928 9.671 1.596 10.900 -0.4244 0.0456 0.1732 34785TIP3 H160929 9.619 1.665 10.859 -0.7905 -0.1144 0.3632 34785TIP3 H260930 9.737 1.573 10.835 -0.8449 -0.0334 -0.2258 34786TIP3 OH260931 0.404 0.691 3.065 0.0530 0.8063 0.2120 34786TIP3 H160932 0.478 0.636 3.091 -0.0495 0.8980 0.7080 34786TIP3 H260933 0.376 0.734 3.146 -1.1521 0.0418 0.2317 34787TIP3 OH260934 1.480 5.144 1.608 0.1471 -0.4593 -0.2582 34787TIP3 H160935 1.566 5.185 1.615 -0.6374 1.4205 -0.9102 34787TIP3 H260936 1.428 5.185 1.677 -0.2906 -1.4619 0.0241 34788TIP3 OH260937 0.585 5.218 2.412 -0.0843 -0.2117 -0.0518 34788TIP3 H160938 0.590 5.297 2.467 0.1788 0.1720 -0.6093 34788TIP3 H260939 0.658 5.228 2.351 -0.0400 -0.9036 -0.1129 34789TIP3 OH260940 2.288 5.533 3.945 -0.4235 -0.4492 0.1860 34789TIP3 H160941 2.310 5.511 3.855 -1.0775 -1.8398 0.3327 34789TIP3 H260942 2.351 5.485 3.998 -0.2759 0.0629 0.4752 34790TIP3 OH260943 2.072 9.483 0.982 0.5329 -0.4696 0.5232 34790TIP3 H160944 2.124 9.543 0.929 0.8228 -0.5212 0.7454 34790TIP3 H260945 2.130 9.408 0.997 -0.8352 -2.3158 -2.4373 34791TIP3 OH260946 7.101 2.780 13.223 0.0770 -0.1356 -0.1180 34791TIP3 H160947 7.063 2.860 13.259 1.4339 0.4430 0.0858 34791TIP3 H260948 7.029 2.739 13.175 -1.2184 0.0969 1.5510 34792TIP3 OH260949 2.051 11.401 10.351 0.9001 0.6917 -0.0033 34792TIP3 H160950 2.022 11.426 10.263 -0.2826 -1.1576 -0.1943 34792TIP3 H260951 2.062 11.306 10.346 -0.2555 0.3818 2.1074 34793TIP3 OH260952 3.841 7.611 12.219 0.2988 -0.5551 -0.3846 34793TIP3 H160953 3.840 7.528 12.268 1.8990 -0.8532 -0.7990 34793TIP3 H260954 3.786 7.594 12.143 1.2516 -1.5358 -0.8842 34794TIP3 OH260955 4.793 2.855 4.439 -0.5580 0.2841 0.1017 34794TIP3 H160956 4.815 2.905 4.360 -0.1395 -1.1205 -0.7042 34794TIP3 H260957 4.832 2.769 4.424 -2.1380 -0.6297 0.9794 34795TIP3 OH260958 9.171 11.107 3.094 0.6346 -0.2533 -0.5926 34795TIP3 H160959 9.077 11.112 3.078 0.7259 -0.4588 -1.2168 34795TIP3 H260960 9.186 11.165 3.169 -0.2330 -1.5499 0.6260 34796TIP3 OH260961 5.360 11.406 1.575 0.0616 0.4680 -0.2221 34796TIP3 H160962 5.420 11.446 1.638 0.3797 -0.5611 0.1594 34796TIP3 H260963 5.273 11.428 1.608 0.2111 1.8309 -0.6873 34797TIP3 OH260964 1.114 0.558 3.833 0.4140 0.5757 0.0433 34797TIP3 H160965 1.073 0.626 3.779 0.0293 2.1058 2.1164 34797TIP3 H260966 1.188 0.602 3.874 2.4401 -1.3310 -1.3128 34798TIP3 OH260967 9.701 1.656 1.775 0.5781 0.2504 -0.1610 34798TIP3 H160968 9.649 1.576 1.774 0.6540 0.1289 2.0177 34798TIP3 H260969 9.689 1.692 1.863 0.7838 2.4941 -0.9992 34799TIP3 OH260970 8.039 9.645 2.597 0.0791 -0.2756 -0.4435 34799TIP3 H160971 7.960 9.627 2.649 0.2135 0.0053 -0.1423 34799TIP3 H260972 8.083 9.716 2.643 0.1763 0.0154 -0.9711 34800TIP3 OH260973 10.638 1.654 1.387 -0.6653 -0.7477 -0.2558 34800TIP3 H160974 10.689 1.610 1.318 0.2946 -0.1085 0.0244 34800TIP3 H260975 10.568 1.592 1.408 -2.6133 0.0452 -3.5889 34801TIP3 OH260976 8.333 5.071 3.105 -0.0217 0.6406 0.0286 34801TIP3 H160977 8.257 5.079 3.162 0.4051 -0.9171 0.8890 34801TIP3 H260978 8.299 5.084 3.016 -1.3196 -0.1671 0.3869 34802TIP3 OH260979 0.407 0.682 11.873 -0.1025 0.0614 -0.0235 34802TIP3 H160980 0.390 0.741 11.799 0.6320 0.1055 -0.1607 34802TIP3 H260981 0.501 0.688 11.888 -0.2056 -0.1374 0.7642 34803TIP3 OH260982 4.952 11.033 12.107 -0.3725 0.1673 0.2171 34803TIP3 H160983 5.043 11.057 12.088 -0.5976 -0.0671 -1.2162 34803TIP3 H260984 4.941 10.947 12.068 -0.9033 -0.3255 1.3788 34804TIP3 OH260985 0.913 1.787 2.255 -0.1030 0.1898 -0.0504 34804TIP3 H160986 0.835 1.745 2.291 0.6569 -0.6921 0.5954 34804TIP3 H260987 0.882 1.873 2.227 -1.0288 0.3877 1.4489 34805TIP3 OH260988 4.915 3.664 4.121 -0.4276 -0.7000 -0.6083 34805TIP3 H160989 4.988 3.644 4.063 1.0374 -0.0799 0.9240 34805TIP3 H260990 4.881 3.747 4.088 0.2563 -0.4590 -0.7353 34806TIP3 OH260991 8.436 1.923 12.189 -0.2925 0.5474 0.8207 34806TIP3 H160992 8.453 1.910 12.282 0.5842 -0.2244 0.5727 34806TIP3 H260993 8.469 2.011 12.171 0.6852 0.2346 1.0008 34807TIP3 OH260994 0.688 10.068 10.272 -0.0488 0.1210 -0.4555 34807TIP3 H160995 0.712 10.106 10.187 0.4772 0.2724 -0.2459 34807TIP3 H260996 0.751 9.997 10.285 0.2115 0.4332 0.0410 34808TIP3 OH260997 2.437 4.669 10.078 -0.2690 0.2803 -0.3357 34808TIP3 H160998 2.376 4.682 10.150 -0.9282 -0.0836 -0.8275 34808TIP3 H260999 2.402 4.595 10.029 0.7958 -0.2084 -0.3785 34809TIP3 OH261000 1.055 7.851 1.662 0.0793 -0.1274 0.1974 34809TIP3 H161001 0.982 7.895 1.706 -0.2785 -0.0582 -0.4521 34809TIP3 H261002 1.041 7.758 1.680 0.4240 -0.0432 0.9499 34810TIP3 OH261003 6.065 0.445 0.061 0.4012 -0.1602 -0.3586 34810TIP3 H161004 6.002 0.398 0.007 -0.1764 0.1100 0.0778 34810TIP3 H261005 6.092 0.519 0.008 -3.2724 2.5470 1.1507 34811TIP3 OH261006 8.619 3.532 10.793 0.4885 0.1133 -0.3636 34811TIP3 H161007 8.617 3.557 10.885 0.8827 3.0086 -1.0250 34811TIP3 H261008 8.665 3.448 10.791 -1.6005 -1.2154 2.2341 34812TIP3 OH261009 8.558 0.727 12.599 0.5306 0.1700 -0.3003 34812TIP3 H161010 8.475 0.750 12.638 0.8705 1.1341 -0.1323 34812TIP3 H261011 8.624 0.770 12.654 1.1331 -0.4676 -0.5043 34813TIP3 OH261012 5.781 9.073 2.598 -0.2830 0.1784 -0.0706 34813TIP3 H161013 5.830 9.126 2.534 -0.4407 0.0946 -0.2598 34813TIP3 H261014 5.838 8.998 2.615 0.1801 0.6729 0.5998 34814TIP3 OH261015 2.235 5.858 9.864 -0.0129 0.5623 0.3864 34814TIP3 H161016 2.271 5.787 9.917 -1.7065 -0.9808 -0.4152 34814TIP3 H261017 2.234 5.824 9.775 1.0195 2.4071 -0.4135 34815TIP3 OH261018 2.306 9.946 13.496 0.0878 -0.3011 -0.3095 34815TIP3 H161019 2.217 9.951 13.460 -0.6579 -0.0259 1.4382 34815TIP3 H261020 2.328 9.853 13.492 0.3753 -0.1727 -2.1941 34816TIP3 OH261021 7.761 5.474 3.698 -0.0559 -0.1001 0.0581 34816TIP3 H161022 7.719 5.493 3.783 0.5881 0.8317 0.1840 34816TIP3 H261023 7.834 5.416 3.720 -0.3243 -0.4530 0.0366 34817TIP3 OH261024 3.495 6.975 12.566 -0.4637 0.2332 -0.2635 34817TIP3 H161025 3.434 6.915 12.523 -0.1640 0.3562 -0.8726 34817TIP3 H261026 3.442 7.022 12.630 -1.1566 0.8330 -1.2621 34818TIP3 OH261027 2.575 4.803 1.890 -0.4257 0.1494 0.4498 34818TIP3 H161028 2.543 4.758 1.968 -1.6721 -0.4388 -0.3668 34818TIP3 H261029 2.546 4.748 1.817 0.4990 0.8143 -0.4470 34819TIP3 OH261030 0.901 6.215 11.438 0.1808 -0.2561 0.4991 34819TIP3 H161031 0.893 6.277 11.512 2.1610 0.6562 0.0309 34819TIP3 H261032 0.862 6.262 11.364 -0.3101 -0.4944 0.6018 34820TIP3 OH261033 6.954 5.680 1.885 0.0575 0.2028 -0.2027 34820TIP3 H161034 6.877 5.687 1.829 -1.1467 0.6660 1.4463 34820TIP3 H261035 6.986 5.769 1.894 1.5274 -0.1100 -1.8002 34821TIP3 OH261036 0.126 5.319 1.791 0.2808 -0.3727 -0.3428 34821TIP3 H161037 0.115 5.355 1.704 1.6813 0.9599 -0.0200 34821TIP3 H261038 0.179 5.384 1.838 -2.0037 -0.0781 2.1209 34822TIP3 OH261039 6.490 9.005 3.417 -0.3738 0.5526 0.3761 34822TIP3 H161040 6.565 9.022 3.474 0.6740 -0.4156 -0.6605 34822TIP3 H261041 6.497 8.913 3.394 -1.2084 0.7247 -0.6964 34823TIP3 OH261042 6.274 2.142 13.138 -1.1696 -0.4614 0.3775 34823TIP3 H161043 6.206 2.159 13.072 -1.5370 -0.9018 0.6339 34823TIP3 H261044 6.327 2.221 13.138 -1.5555 -0.1936 0.0151 34824TIP3 OH261045 9.262 6.102 0.332 -0.2093 0.1725 -0.4805 34824TIP3 H161046 9.224 6.108 0.244 1.1371 2.3751 -0.9727 34824TIP3 H261047 9.265 6.192 0.364 -0.6453 -0.5595 1.8610 34825TIP3 OH261048 0.225 3.738 8.869 -0.0162 -0.2879 -0.6225 34825TIP3 H161049 0.134 3.711 8.858 -0.3093 -0.4997 1.8208 34825TIP3 H261050 0.220 3.832 8.884 0.3796 0.0298 -2.2931 34826TIP3 OH261051 10.648 10.735 12.722 0.3591 -0.7990 -0.1280 34826TIP3 H161052 10.720 10.790 12.692 0.5903 -1.1480 -0.2163 34826TIP3 H261053 10.611 10.699 12.641 -0.1407 -0.3391 -0.1083 34827TIP3 OH261054 9.067 0.458 9.486 0.1874 0.3155 -0.2277 34827TIP3 H161055 9.011 0.388 9.453 0.3911 -0.1625 0.4148 34827TIP3 H261056 9.013 0.537 9.479 0.5573 0.4396 -2.5989 34828TIP3 OH261057 9.290 6.715 11.146 -0.9194 -0.2308 0.3675 34828TIP3 H161058 9.328 6.645 11.092 -1.5624 -0.5877 0.3674 34828TIP3 H261059 9.235 6.765 11.085 -1.2626 -0.3420 0.5822 34829TIP3 OH261060 10.053 3.322 0.686 0.4266 -0.3426 0.6171 34829TIP3 H161061 9.971 3.371 0.692 0.0594 -0.9270 0.4759 34829TIP3 H261062 10.029 3.232 0.710 1.2175 -0.3310 1.5459 34830TIP3 OH261063 9.023 2.899 12.212 0.0716 -0.4521 0.3647 34830TIP3 H161064 9.113 2.868 12.219 -0.2030 -1.4940 -0.5513 34830TIP3 H261065 9.019 2.974 12.272 1.7695 0.1614 -0.2399 34831TIP3 OH261066 4.166 9.504 10.109 0.2527 -0.2110 0.0310 34831TIP3 H161067 4.255 9.515 10.077 0.0419 2.7686 0.1262 34831TIP3 H261068 4.112 9.508 10.030 0.0532 1.8930 0.2033 34832TIP3 OH261069 1.502 2.067 4.308 0.0473 0.1767 -0.4162 34832TIP3 H161070 1.457 2.007 4.250 -2.3599 1.3219 0.1328 34832TIP3 H261071 1.483 2.154 4.273 1.1542 0.7463 0.3312 34833TIP3 OH261072 2.425 1.002 13.343 -0.2914 0.4901 0.0394 34833TIP3 H161073 2.364 0.952 13.398 1.5277 -0.9093 0.8557 34833TIP3 H261074 2.411 1.093 13.368 -1.1813 0.0817 1.0861 34834TIP3 OH261075 3.017 0.331 2.986 -0.2950 -0.2221 0.0180 34834TIP3 H161076 3.016 0.383 3.066 0.0804 -0.9539 0.5140 34834TIP3 H261077 2.950 0.371 2.930 -0.5233 0.3305 0.6702 34835TIP3 OH261078 11.345 9.521 9.277 0.5269 -0.2749 0.1924 34835TIP3 H161079 11.303 9.589 9.330 1.0569 -0.2114 0.5290 34835TIP3 H261080 11.394 9.468 9.339 1.1248 -0.2234 -0.2279 34836TIP3 OH261081 11.367 9.929 12.476 0.7157 -0.6199 -0.4809 34836TIP3 H161082 11.374 9.897 12.566 -0.8818 1.4456 0.4774 34836TIP3 H261083 11.288 9.983 12.476 0.7050 -0.5096 -3.1308 34837TIP3 OH261084 6.738 11.307 12.695 -0.3160 -0.5502 -0.2346 34837TIP3 H161085 6.665 11.260 12.653 -1.0995 -0.4016 0.8996 34837TIP3 H261086 6.765 11.371 12.630 -1.6729 -0.1382 -0.4385 34838TIP3 OH261087 7.726 0.617 3.626 0.0887 -0.2361 0.2633 34838TIP3 H161088 7.704 0.527 3.648 -0.0498 -0.9279 -2.3273 34838TIP3 H261089 7.642 0.664 3.629 0.0451 -0.3507 0.9101 34839TIP3 OH261090 8.437 4.644 4.119 0.0070 -0.0527 0.2678 34839TIP3 H161091 8.509 4.618 4.176 -1.2362 -3.5476 0.4670 34839TIP3 H261092 8.370 4.676 4.178 -0.1373 -0.7847 0.5115 34840TIP3 OH261093 0.063 3.807 4.910 0.1583 -0.3120 -0.0820 34840TIP3 H161094 -0.000 3.747 4.872 -0.3201 1.0017 -1.4500 34840TIP3 H261095 0.146 3.784 4.870 0.1933 -0.7698 0.2439 34841TIP3 OH261096 9.084 5.395 13.490 -0.3586 -0.7750 0.2281 34841TIP3 H161097 9.144 5.337 13.536 1.8643 1.2371 0.0439 34841TIP3 H261098 9.103 5.379 13.397 1.1699 1.0087 0.1772 34842TIP3 OH261099 5.880 2.862 2.179 0.0939 -0.3297 0.0991 34842TIP3 H161100 5.830 2.896 2.253 -2.3360 -0.5498 -1.3560 34842TIP3 H261101 5.863 2.924 2.108 2.1062 -0.2985 -0.4185 34843TIP3 OH261102 5.320 8.685 2.489 -0.1654 -0.2089 -0.2059 34843TIP3 H161103 5.285 8.765 2.527 2.4750 1.2726 -0.6225 34843TIP3 H261104 5.257 8.659 2.423 -1.0634 1.5530 -0.0901 34844TIP3 OH261105 1.531 2.705 4.495 -0.9130 0.2756 -0.1133 34844TIP3 H161106 1.599 2.739 4.554 0.4579 -1.0889 -0.8123 34844TIP3 H261107 1.572 2.709 4.408 -1.4390 -1.2397 -0.4606 34845TIP3 OH261108 3.408 5.030 10.129 -0.1900 -0.2722 -0.0295 34845TIP3 H161109 3.429 4.938 10.139 -1.2403 -0.4851 0.3497 34845TIP3 H261110 3.437 5.070 10.211 1.1434 -0.0653 -0.5629 34846TIP3 OH261111 2.366 3.734 3.563 -0.7034 0.1494 0.2591 34846TIP3 H161112 2.425 3.671 3.524 -1.0974 -0.4810 0.6541 34846TIP3 H261113 2.422 3.808 3.587 -0.5671 0.8863 -2.1306 34847TIP3 OH261114 6.720 4.909 2.463 0.5395 0.1746 0.3882 34847TIP3 H161115 6.686 4.821 2.447 -1.1068 0.9472 -0.5455 34847TIP3 H261116 6.732 4.947 2.376 1.4397 0.8136 0.7710 34848TIP3 OH261117 10.191 4.502 3.958 -0.0791 0.2901 0.0237 34848TIP3 H161118 10.137 4.580 3.943 0.7563 0.8613 -0.0541 34848TIP3 H261119 10.209 4.469 3.870 -1.1939 -0.5420 0.0808 34849TIP3 OH261120 4.426 5.530 4.710 -0.4502 0.0695 0.0591 34849TIP3 H161121 4.439 5.622 4.686 0.8138 0.5092 2.2064 34849TIP3 H261122 4.344 5.529 4.760 -0.8131 -0.1113 -0.5250 34850TIP3 OH261123 1.182 4.153 5.237 -0.3257 -0.0415 0.2488 34850TIP3 H161124 1.241 4.228 5.227 1.2264 -1.2033 0.3703 34850TIP3 H261125 1.229 4.094 5.296 -1.5598 -1.0894 0.2183 34851TIP3 OH261126 7.602 9.458 0.673 -0.1929 0.2827 -0.1028 34851TIP3 H161127 7.531 9.404 0.709 -0.0235 -0.1714 -0.4446 34851TIP3 H261128 7.653 9.484 0.749 -0.8636 0.8174 0.1770 34852TIP3 OH261129 0.708 10.962 0.149 -0.4948 0.6971 -0.2272 34852TIP3 H161130 0.784 10.936 0.097 -0.7419 0.3267 -0.4039 34852TIP3 H261131 0.732 10.940 0.239 0.1627 1.8539 -0.0959 34853TIP3 OH261132 6.408 4.136 3.303 -0.2915 -0.0140 0.0630 34853TIP3 H161133 6.335 4.081 3.331 1.2132 -2.1979 -0.0409 34853TIP3 H261134 6.446 4.169 3.385 -2.2431 2.4650 0.0840 34854TIP3 OH261135 7.285 5.799 2.000 -0.0802 -0.1872 0.1501 34854TIP3 H161136 7.339 5.812 2.078 -1.1390 0.4102 0.8062 34854TIP3 H261137 7.333 5.734 1.948 0.6696 -0.5574 1.2670 34855TIP3 OH261138 3.008 4.266 10.902 0.0888 -0.0556 0.3866 34855TIP3 H161139 2.916 4.267 10.878 0.0834 -1.0579 0.3298 34855TIP3 H261140 3.014 4.202 10.974 0.5596 0.8053 1.1326 34856TIP3 OH261141 1.460 5.477 1.452 -0.2015 0.4495 0.3352 34856TIP3 H161142 1.371 5.447 1.434 -0.2189 1.3022 -1.1793 34856TIP3 H261143 1.506 5.467 1.369 0.9106 0.7593 0.8923 34857TIP3 OH261144 10.133 9.398 4.929 -0.3858 0.5140 0.0722 34857TIP3 H161145 10.112 9.448 5.007 -1.3881 -1.3652 1.0712 34857TIP3 H261146 10.050 9.358 4.903 0.0887 0.4954 -1.5295 34858TIP3 OH261147 11.151 9.875 3.638 0.2149 -0.1542 -0.9226 34858TIP3 H161148 11.182 9.784 3.633 -1.3219 -0.6922 -1.0746 34858TIP3 H261149 11.056 9.868 3.639 0.0483 1.3338 1.8569 34859TIP3 OH261150 3.005 6.789 10.041 -0.3494 0.5496 -0.6327 34859TIP3 H161151 2.993 6.799 10.136 -0.5133 -1.6630 -0.3564 34859TIP3 H261152 2.932 6.837 10.002 -1.6429 -0.4273 0.4768 34860TIP3 OH261153 3.353 8.778 2.432 -0.5938 0.0164 0.1632 34860TIP3 H161154 3.360 8.767 2.527 -0.2321 -0.6565 0.0672 34860TIP3 H261155 3.380 8.868 2.416 -3.0467 0.9658 0.9360 34861TIP3 OH261156 5.047 5.158 3.238 -0.5266 -0.1778 -0.0562 34861TIP3 H161157 5.089 5.214 3.303 1.7632 -1.2182 -0.5484 34861TIP3 H261158 5.028 5.216 3.164 0.9722 0.1701 -0.2006 34862TIP3 OH261159 6.950 1.234 1.694 -0.5292 0.0405 0.1557 34862TIP3 H161160 6.915 1.157 1.651 -1.4272 -0.5421 1.8677 34862TIP3 H261161 6.913 1.233 1.782 0.0006 2.0370 0.4719 34863TIP3 OH261162 8.317 9.581 12.047 -0.4542 -0.1203 0.1659 34863TIP3 H161163 8.331 9.670 12.077 -0.2676 0.3871 -1.3238 34863TIP3 H261164 8.405 9.547 12.030 -0.5514 -0.3723 0.1690 34864TIP3 OH261165 2.459 6.377 1.380 -0.2198 -0.7800 -0.7727 34864TIP3 H161166 2.531 6.334 1.334 -0.4600 0.4431 -2.3888 34864TIP3 H261167 2.381 6.328 1.354 -0.3423 -0.1536 -1.6237 34865TIP3 OH261168 6.787 10.779 0.961 -0.3227 -0.3002 0.5139 34865TIP3 H161169 6.880 10.802 0.959 -0.7462 1.6426 -1.5143 34865TIP3 H261170 6.758 10.802 1.049 1.1207 -1.1219 1.2404 34866TIP3 OH261171 9.554 0.414 10.544 -0.1354 0.3785 -0.2165 34866TIP3 H161172 9.590 0.329 10.570 0.0277 0.2083 -0.9722 34866TIP3 H261173 9.553 0.466 10.624 1.4329 0.2568 -0.1012 34867TIP3 OH261174 10.231 11.531 4.768 -0.6375 -0.0962 -0.5475 34867TIP3 H161175 10.285 11.453 4.780 -1.2637 -0.7202 -1.5761 34867TIP3 H261176 10.154 11.515 4.822 -0.2265 0.3799 0.1998 34868TIP3 OH261177 11.204 5.571 3.378 0.1528 -0.1177 -0.7738 34868TIP3 H161178 11.139 5.545 3.312 -1.2163 1.0513 0.0616 34868TIP3 H261179 11.159 5.634 3.433 1.7316 0.0392 0.4218 34869TIP3 OH261180 2.288 4.591 13.325 -0.0531 0.0057 -0.0663 34869TIP3 H161181 2.197 4.562 13.331 0.0216 0.0600 2.7834 34869TIP3 H261182 2.336 4.529 13.381 1.6120 0.2798 -1.1107 34870TIP3 OH261183 5.064 2.632 2.775 0.2702 -0.3009 0.6904 34870TIP3 H161184 5.120 2.584 2.836 -1.1918 0.2321 2.5300 34870TIP3 H261185 5.012 2.690 2.830 0.2689 1.6777 -1.2559 34871TIP3 OH261186 2.327 7.286 12.317 -0.4486 -0.0954 0.0651 34871TIP3 H161187 2.356 7.333 12.395 -2.2593 1.0861 0.0943 34871TIP3 H261188 2.372 7.329 12.245 -0.4538 0.2708 0.2782 34872TIP3 OH261189 5.637 8.609 3.079 0.1867 -0.2066 0.4094 34872TIP3 H161190 5.613 8.623 2.988 0.8049 -1.2916 0.0622 34872TIP3 H261191 5.690 8.529 3.078 -1.4461 -1.4108 1.9482 34873TIP3 OH261192 2.003 3.275 11.097 -0.0825 -0.3912 0.1832 34873TIP3 H161193 2.080 3.224 11.121 0.6260 0.1678 -0.7966 34873TIP3 H261194 1.960 3.296 11.180 1.0848 -0.3183 0.7898 34874TIP3 OH261195 10.499 4.341 2.059 -0.4213 0.0935 0.3281 34874TIP3 H161196 10.443 4.265 2.067 -1.5244 0.5086 -2.4423 34874TIP3 H261197 10.564 4.317 1.993 0.4339 0.8860 0.8475 34875TIP3 OH261198 1.667 6.719 4.457 0.0696 0.0337 -0.6180 34875TIP3 H161199 1.686 6.644 4.401 2.0179 -0.0730 0.1272 34875TIP3 H261200 1.654 6.792 4.396 -1.2053 -0.7452 -1.3206 34876TIP3 OH261201 6.577 4.092 3.530 0.2988 -0.3738 0.2313 34876TIP3 H161202 6.629 4.087 3.610 -0.0473 -0.6534 0.4422 34876TIP3 H261203 6.488 4.113 3.560 -0.1884 -2.0513 0.0774 34877TIP3 OH261204 6.601 0.284 11.389 -0.1485 0.4815 0.0406 34877TIP3 H161205 6.669 0.278 11.322 -0.1611 -0.2922 0.0892 34877TIP3 H261206 6.648 0.277 11.472 -0.1418 1.3549 0.1177 34878TIP3 OH261207 5.026 7.566 13.336 0.1690 -0.1405 0.0304 34878TIP3 H161208 5.087 7.554 13.264 1.7125 -2.1201 1.5359 34878TIP3 H261209 5.020 7.661 13.348 2.1723 0.1257 -0.8247 34879TIP3 OH261210 4.495 5.082 0.503 -0.4504 -0.5886 0.0879 34879TIP3 H161211 4.403 5.107 0.505 -1.6376 -4.2768 1.9498 34879TIP3 H261212 4.532 5.117 0.584 -0.1493 0.8990 -0.6640 34880TIP3 OH261213 4.803 6.417 0.833 0.6281 -0.4748 -0.1887 34880TIP3 H161214 4.724 6.364 0.823 0.4183 -0.2224 0.1068 34880TIP3 H261215 4.874 6.358 0.809 0.3703 -0.7905 -0.1912 34881TIP3 OH261216 2.501 8.853 4.874 -0.4222 0.0842 0.3776 34881TIP3 H161217 2.459 8.785 4.926 1.3667 -0.9755 0.5407 34881TIP3 H261218 2.525 8.920 4.937 -1.0073 0.2455 0.4301 34882TIP3 OH261219 11.204 6.503 0.007 0.5346 -0.1435 0.7230 34882TIP3 H161220 11.174 6.574 0.064 -0.4469 1.2906 -1.4639 34882TIP3 H261221 11.295 6.524 -0.012 0.0092 1.0284 -0.5836 34883TIP3 OH261222 6.622 4.889 0.589 -0.2939 -0.2936 0.2593 34883TIP3 H161223 6.689 4.870 0.655 -2.1798 -0.7981 2.1149 34883TIP3 H261224 6.617 4.809 0.536 0.6983 -0.1669 -0.0482 34884TIP3 OH261225 9.478 4.041 3.363 -0.3739 -0.5104 -0.6390 34884TIP3 H161226 9.436 4.125 3.378 -0.9606 -0.6782 -1.2961 34884TIP3 H261227 9.459 4.020 3.272 -1.0266 -1.7870 -0.2338 34885TIP3 OH261228 11.570 6.877 9.925 0.0289 0.1717 -0.0182 34885TIP3 H161229 11.558 6.972 9.930 0.3334 0.2279 -0.3164 34885TIP3 H261230 11.486 6.840 9.953 0.2408 0.5168 1.0846 34886TIP3 OH261231 9.219 5.930 13.551 -0.3040 0.3203 0.3292 34886TIP3 H161232 9.215 5.841 13.514 0.6348 0.6261 -0.5290 34886TIP3 H261233 9.278 5.978 13.493 1.6907 0.6784 2.5156 34887TIP3 OH261234 5.363 8.487 11.746 -0.8277 -0.4493 -0.4084 34887TIP3 H161235 5.373 8.403 11.701 -0.0673 -0.9594 0.6636 34887TIP3 H261236 5.422 8.481 11.822 -2.6661 0.0285 1.1409 34888TIP3 OH261237 0.634 4.834 1.771 -0.2956 -0.7723 -0.0624 34888TIP3 H161238 0.651 4.745 1.801 -0.1297 -0.7676 -0.1454 34888TIP3 H261239 0.673 4.839 1.684 0.0696 -0.4868 0.1175 34889TIP3 OH261240 5.662 6.433 1.147 0.4686 0.1378 -0.0164 34889TIP3 H161241 5.620 6.360 1.102 1.5704 -1.2117 1.0398 34889TIP3 H261242 5.729 6.464 1.086 1.5079 -1.2458 0.3591 34890TIP3 OH261243 5.571 7.810 1.265 -0.5505 1.0231 0.0604 34890TIP3 H161244 5.483 7.838 1.240 -0.3505 2.1063 0.5224 34890TIP3 H261245 5.584 7.846 1.353 0.0940 0.2738 0.2873 34891TIP3 OH261246 6.766 3.134 3.114 -0.1485 -0.0105 -0.3180 34891TIP3 H161247 6.685 3.108 3.157 0.1817 -1.5393 -0.5662 34891TIP3 H261248 6.834 3.083 3.157 0.6925 1.1839 -0.1754 34892TIP3 OH261249 4.053 3.806 13.264 -0.0869 -0.2787 0.1339 34892TIP3 H161250 4.021 3.862 13.335 0.2725 0.1393 -0.0236 34892TIP3 H261251 3.984 3.742 13.250 -1.1917 1.0469 -0.7050 34893TIP3 OH261252 4.090 8.025 9.623 -0.1049 0.8366 0.0525 34893TIP3 H161253 4.152 7.973 9.674 1.2220 0.7812 -1.5234 34893TIP3 H261254 4.076 8.104 9.676 1.6892 1.0556 0.2653 34894TIP3 OH261255 5.529 4.054 1.402 0.3070 0.2884 -0.3073 34894TIP3 H161256 5.543 4.148 1.400 1.0475 0.2039 0.5113 34894TIP3 H261257 5.481 4.038 1.483 2.6180 -0.3156 1.0412 34895TIP3 OH261258 3.312 2.744 12.230 -0.1475 0.0719 0.9816 34895TIP3 H161259 3.236 2.736 12.173 -0.3971 -1.3543 1.4639 34895TIP3 H261260 3.377 2.790 12.177 -0.2454 -1.5226 -0.6274 34896TIP3 OH261261 10.550 4.929 2.843 0.3268 0.0092 0.0095 34896TIP3 H161262 10.542 5.023 2.859 1.2384 0.1477 -0.2788 34896TIP3 H261263 10.481 4.889 2.897 -0.7736 0.9089 -0.6702 34897TIP3 OH261264 10.409 1.682 13.237 0.0620 0.0736 -0.7562 34897TIP3 H161265 10.411 1.777 13.238 -1.1487 0.1085 0.2842 34897TIP3 H261266 10.363 1.658 13.317 -1.4910 -1.3146 -1.9822 34898TIP3 OH261267 10.719 0.188 2.514 0.4472 -0.4336 0.4778 34898TIP3 H161268 10.629 0.160 2.529 0.5052 -0.8965 0.0079 34898TIP3 H261269 10.735 0.257 2.579 -0.6632 0.5513 -0.2528 34899TIP3 OH261270 6.066 1.678 1.551 -0.4616 -0.1685 0.6603 34899TIP3 H161271 5.972 1.664 1.556 -0.8708 2.4731 2.5778 34899TIP3 H261272 6.075 1.758 1.499 0.7098 -0.2882 0.6581 34900TIP3 OH261273 0.585 5.605 12.248 0.1736 0.0867 -0.3226 34900TIP3 H161274 0.495 5.620 12.219 0.5334 -1.2900 -2.3239 34900TIP3 H261275 0.579 5.602 12.344 -2.1913 -1.5946 -0.4508 34901TIP3 OH261276 9.300 7.426 1.845 0.3514 -0.2668 -0.3102 34901TIP3 H161277 9.355 7.355 1.812 -0.0623 -0.1733 -1.2241 34901TIP3 H261278 9.335 7.505 1.804 0.2847 -0.0526 0.0434 34902TIP3 OH261279 5.446 1.058 4.726 -0.1349 -0.2097 -0.0307 34902TIP3 H161280 5.370 1.114 4.745 0.2949 0.4200 -0.1437 34902TIP3 H261281 5.423 1.015 4.644 0.0472 0.7725 -0.6216 34903TIP3 OH261282 2.604 5.449 9.520 -0.0484 -0.1894 0.7753 34903TIP3 H161283 2.510 5.434 9.514 -0.1845 0.3564 1.3630 34903TIP3 H261284 2.639 5.370 9.562 0.3079 -2.0534 -2.6817 34904TIP3 OH261285 10.667 8.604 2.148 0.0178 0.1656 0.1994 34904TIP3 H161286 10.602 8.650 2.201 -0.3577 -1.0810 0.8809 34904TIP3 H261287 10.744 8.596 2.205 0.9062 1.8631 -0.6941 34905TIP3 OH261288 4.011 11.204 0.942 -0.4012 -0.6558 -0.0118 34905TIP3 H161289 4.032 11.115 0.916 -0.6306 -0.5497 -0.5612 34905TIP3 H261290 4.091 11.254 0.925 -0.7894 -0.4329 -1.2480 34906TIP3 OH261291 10.408 1.498 11.280 0.0913 0.0460 0.2481 34906TIP3 H161292 10.368 1.540 11.204 1.1619 0.7574 0.0643 34906TIP3 H261293 10.373 1.546 11.355 1.4110 1.3925 0.0330 34907TIP3 OH261294 5.834 6.036 10.151 0.0198 -0.5092 -0.1328 34907TIP3 H161295 5.789 6.097 10.210 0.5032 -2.5964 2.6009 34907TIP3 H261296 5.925 6.065 10.152 0.0518 -0.6104 0.2903 34908TIP3 OH261297 6.069 3.562 3.963 0.3434 0.1539 -0.3466 34908TIP3 H161298 6.009 3.564 4.037 0.6402 -0.8326 -0.0784 34908TIP3 H261299 6.127 3.488 3.979 0.3207 -0.1812 -1.6250 34909TIP3 OH261300 11.015 7.728 10.217 0.4805 -0.7930 -0.1650 34909TIP3 H161301 10.930 7.706 10.255 0.3857 0.9472 0.7350 34909TIP3 H261302 11.073 7.657 10.244 0.2118 -0.0885 2.5657 34910TIP3 OH261303 6.124 7.095 1.279 0.1047 0.6488 0.2409 34910TIP3 H161304 6.033 7.123 1.289 -0.8199 -1.7799 -0.6577 34910TIP3 H261305 6.126 7.048 1.196 1.6940 -1.0796 1.1790 34911TIP3 OH261306 2.624 8.380 0.310 0.1119 -0.4520 0.3224 34911TIP3 H161307 2.542 8.408 0.269 0.1605 -1.0593 -0.2125 34911TIP3 H261308 2.647 8.452 0.368 -0.2639 0.1858 -0.2900 34912TIP3 OH261309 7.200 1.149 2.012 0.1880 -0.1074 0.3385 34912TIP3 H161310 7.283 1.104 2.028 0.8378 0.3059 -1.5513 34912TIP3 H261311 7.170 1.114 1.928 0.7340 2.8556 -1.2658 34913TIP3 OH261312 7.611 2.906 0.426 -0.1546 -0.3600 -0.2949 34913TIP3 H161313 7.659 2.959 0.491 -0.7194 -0.4519 0.2071 34913TIP3 H261314 7.562 2.970 0.375 2.0662 -0.0510 -2.1982 34914TIP3 OH261315 1.274 11.372 3.469 -0.0236 0.2696 0.4411 34914TIP3 H161316 1.296 11.330 3.385 -2.4230 -0.0367 -0.1042 34914TIP3 H261317 1.202 11.320 3.503 1.1559 0.1402 2.9603 34915TIP3 OH261318 4.393 4.613 1.283 0.1222 -0.3849 -0.4891 34915TIP3 H161319 4.408 4.519 1.295 -2.0514 -0.7163 0.1032 34915TIP3 H261320 4.351 4.641 1.365 -0.1886 0.9000 -1.0613 34916TIP3 OH261321 10.100 9.989 0.312 -0.2587 -0.6159 0.1818 34916TIP3 H161322 10.011 9.962 0.288 -1.2769 -0.3686 3.1909 34916TIP3 H261323 10.116 9.945 0.395 1.5176 1.1830 0.8698 34917TIP3 OH261324 2.938 6.572 1.216 -0.4601 -0.0596 -0.1566 34917TIP3 H161325 3.019 6.547 1.171 -0.8332 0.2913 -1.0377 34917TIP3 H261326 2.887 6.492 1.219 0.5027 -0.6514 1.7115 34918TIP3 OH261327 11.395 7.402 0.284 0.2862 -0.0667 0.1096 34918TIP3 H161328 11.401 7.388 0.189 0.0468 -1.1038 0.2399 34918TIP3 H261329 11.486 7.411 0.313 0.3853 -0.2098 -0.1548 34919TIP3 OH261330 8.825 3.915 1.225 -0.3288 0.7072 0.1428 34919TIP3 H161331 8.848 3.852 1.293 -0.8621 0.7399 0.3607 34919TIP3 H261332 8.814 3.862 1.146 2.1223 0.8891 -0.3737 34920TIP3 OH261333 6.862 0.647 0.061 -0.3556 0.3944 -0.0283 34920TIP3 H161334 6.866 0.673 -0.031 -0.7956 -0.7552 -0.3858 34920TIP3 H261335 6.953 0.629 0.085 -0.4701 -1.6102 -0.9472 34921TIP3 OH261336 9.925 10.815 2.502 0.2015 0.3347 0.1745 34921TIP3 H161337 9.953 10.747 2.442 2.0776 0.9434 0.3018 34921TIP3 H261338 10.006 10.848 2.541 -0.8333 1.0866 1.8050 34922TIP3 OH261339 8.927 8.814 11.821 0.5303 0.2677 0.2187 34922TIP3 H161340 8.890 8.731 11.854 -0.5732 0.5164 -0.3527 34922TIP3 H261341 8.990 8.787 11.754 0.6375 -0.1318 0.4758 34923TIP3 OH261342 7.517 8.198 0.286 -0.2216 0.3722 -0.3535 34923TIP3 H161343 7.548 8.218 0.375 1.0850 1.3781 -1.0032 34923TIP3 H261344 7.574 8.128 0.256 -1.2003 -0.5452 -0.1230 34924TIP3 OH261345 3.172 7.104 2.722 0.0403 0.5845 -0.0028 34924TIP3 H161346 3.264 7.128 2.707 -0.3108 1.9919 -0.0563 34924TIP3 H261347 3.166 7.012 2.696 1.7617 0.0322 1.3731 34925TIP3 OH261348 6.672 2.546 3.177 -0.3257 0.3088 -0.0996 34925TIP3 H161349 6.767 2.534 3.171 -0.3470 0.7169 -1.4507 34925TIP3 H261350 6.635 2.464 3.145 -0.4763 -0.7109 2.4380 34926TIP3 OH261351 3.263 2.656 1.666 -0.4747 -0.2577 0.6267 34926TIP3 H161352 3.235 2.727 1.609 -0.5860 -0.3612 0.5505 34926TIP3 H261353 3.194 2.590 1.657 0.8339 -1.4459 -1.2224 34927TIP3 OH261354 1.394 10.575 1.566 -0.3007 -0.3256 0.0771 34927TIP3 H161355 1.403 10.596 1.659 0.3634 0.6510 -0.1933 34927TIP3 H261356 1.410 10.481 1.561 2.5449 0.0353 0.6257 34928TIP3 OH261357 1.254 8.423 2.608 0.2523 0.2087 0.1843 34928TIP3 H161358 1.340 8.401 2.572 -0.3036 -0.8026 -0.5999 34928TIP3 H261359 1.243 8.364 2.682 0.8404 1.3699 1.2178 34929TIP3 OH261360 7.360 6.475 10.126 0.1169 -0.1341 -0.0630 34929TIP3 H161361 7.408 6.507 10.050 -0.1569 -0.9388 -0.5887 34929TIP3 H261362 7.274 6.450 10.091 0.2724 -1.3073 0.3382 34930TIP3 OH261363 4.231 1.672 1.543 0.3813 0.2996 -0.3085 34930TIP3 H161364 4.222 1.766 1.559 0.3912 0.1950 0.3052 34930TIP3 H261365 4.279 1.638 1.618 -0.0159 -0.2758 -0.3040 34931TIP3 OH261366 7.214 8.417 2.442 0.4720 -0.0834 0.0874 34931TIP3 H161367 7.136 8.400 2.495 0.0298 2.1746 0.2913 34931TIP3 H261368 7.189 8.391 2.353 -0.0446 -0.5906 0.3747 34932TIP3 OH261369 7.413 4.842 4.901 0.0557 0.7340 0.5594 34932TIP3 H161370 7.481 4.811 4.961 1.3595 -0.7136 -1.5285 34932TIP3 H261371 7.331 4.823 4.946 0.9721 -0.7335 1.7031 34933TIP3 OH261372 2.825 3.722 5.436 0.1290 -0.2272 -0.2667 34933TIP3 H161373 2.914 3.758 5.441 0.0667 0.0508 -1.0452 34933TIP3 H261374 2.838 3.632 5.407 0.0867 0.3038 -2.0696 34934TIP3 OH261375 9.280 4.288 0.661 0.1060 0.0746 -0.0802 34934TIP3 H161376 9.331 4.276 0.742 2.4082 0.0214 -1.4339 34934TIP3 H261377 9.191 4.305 0.691 1.3057 2.5336 2.5561 34935TIP3 OH261378 1.582 5.368 2.331 -0.3301 -0.0617 0.0031 34935TIP3 H161379 1.540 5.367 2.417 0.0876 0.0348 0.2081 34935TIP3 H261380 1.554 5.450 2.291 0.0994 0.2596 0.3556 34936TIP3 OH261381 7.673 1.991 12.877 0.3793 -0.6241 0.5448 34936TIP3 H161382 7.666 2.012 12.784 0.3649 -0.1802 0.6445 34936TIP3 H261383 7.584 1.970 12.904 -0.2904 2.6019 1.2408 34937TIP3 OH261384 1.957 0.628 5.195 0.2473 -0.2473 -0.1887 34937TIP3 H161385 1.964 0.545 5.148 0.2708 -0.7155 0.6224 34937TIP3 H261386 2.009 0.689 5.144 -0.2150 -0.5964 -1.0971 34938TIP3 OH261387 10.949 0.356 12.406 -0.3014 -0.4324 -0.7105 34938TIP3 H161388 10.962 0.446 12.434 -1.8785 0.0112 -1.3028 34938TIP3 H261389 10.964 0.304 12.485 1.1427 0.2661 -0.4798 34939TIP3 OH261390 6.493 0.826 11.168 -0.2580 0.1842 -0.3137 34939TIP3 H161391 6.493 0.738 11.129 -2.3325 -0.3684 0.7818 34939TIP3 H261392 6.570 0.827 11.224 1.7456 0.3436 -2.8761 34940TIP3 OH261393 2.962 4.362 5.247 -0.0372 0.1554 0.5785 34940TIP3 H161394 2.917 4.358 5.332 -0.7373 0.3209 0.2217 34940TIP3 H261395 2.941 4.279 5.205 1.6006 -0.6092 1.1876 34941TIP3 OH261396 7.325 10.736 4.052 -0.8252 0.5298 0.0844 34941TIP3 H161397 7.325 10.686 4.134 0.2940 0.1266 -0.1448 34941TIP3 H261398 7.399 10.701 4.003 -1.0943 1.2161 -0.8310 34942TIP3 OH261399 3.696 6.325 4.614 0.3654 0.1666 0.3554 34942TIP3 H161400 3.701 6.297 4.705 0.0947 -3.0819 -0.5123 34942TIP3 H261401 3.620 6.280 4.578 0.4678 1.3392 -1.5083 34943TIP3 OH261402 6.230 10.390 1.725 -0.3510 0.4316 -0.0474 34943TIP3 H161403 6.208 10.482 1.738 -0.5338 0.1522 1.8223 34943TIP3 H261404 6.325 10.389 1.717 -0.3802 0.8170 -0.4909 34944TIP3 OH261405 10.185 8.006 11.262 -0.6658 0.0729 0.3223 34944TIP3 H161406 10.236 8.087 11.260 0.3137 -0.5009 -1.6939 34944TIP3 H261407 10.251 7.936 11.268 -1.3759 -0.6172 0.2628 34945TIP3 OH261408 6.265 9.514 2.787 -0.7600 -0.0844 -0.1639 34945TIP3 H161409 6.302 9.525 2.699 -1.0022 0.4419 -0.2013 34945TIP3 H261410 6.191 9.574 2.789 -0.0488 0.7885 0.8120 34946TIP3 OH261411 10.100 1.491 13.304 -0.6355 -0.3659 0.4701 34946TIP3 H161412 10.171 1.480 13.241 0.0285 -0.1530 1.1679 34946TIP3 H261413 10.026 1.521 13.251 0.5514 2.1940 0.0735 34947TIP3 OH261414 10.011 9.627 1.161 -0.2076 -0.6127 -0.2308 34947TIP3 H161415 9.987 9.624 1.068 2.2297 -1.1705 -0.9147 34947TIP3 H261416 10.013 9.720 1.182 1.1759 -0.3488 -1.3498 34948TIP3 OH261417 10.603 7.736 13.300 0.0353 0.4508 0.0014 34948TIP3 H161418 10.673 7.711 13.361 0.0133 2.1977 0.7844 34948TIP3 H261419 10.557 7.653 13.282 1.6626 -0.5495 0.2591 34949TIP3 OH261420 0.643 2.924 10.056 0.3616 0.2103 0.1709 34949TIP3 H161421 0.679 3.011 10.073 -1.2575 1.2092 -1.1969 34949TIP3 H261422 0.669 2.904 9.966 1.8754 -1.3827 0.8847 34950TIP3 OH261423 0.077 3.457 1.503 0.3923 0.8080 -0.1924 34950TIP3 H161424 0.069 3.465 1.598 -1.4888 -0.2939 -0.1966 34950TIP3 H261425 0.160 3.499 1.482 1.8750 -0.6978 2.1680 34951TIP3 OH261426 6.573 4.147 3.863 -0.4065 0.1493 0.3461 34951TIP3 H161427 6.639 4.201 3.906 -0.9790 -0.2739 1.8012 34951TIP3 H261428 6.579 4.062 3.907 -2.4842 0.3541 1.1175 34952TIP3 OH261429 6.486 10.129 3.325 -0.7459 -0.0664 0.1572 34952TIP3 H161430 6.476 10.206 3.380 2.0635 1.0263 -0.6893 34952TIP3 H261431 6.572 10.140 3.283 -1.3966 -2.3473 -2.0447 34953TIP3 OH261432 5.396 7.186 0.923 -0.0009 -0.4054 -0.2663 34953TIP3 H161433 5.347 7.215 1.000 -0.7922 -0.6476 -0.6665 34953TIP3 H261434 5.355 7.102 0.900 -1.3039 0.7046 -2.2723 34954TIP3 OH261435 5.514 0.513 11.723 0.2686 -0.4119 -0.2324 34954TIP3 H161436 5.490 0.589 11.670 -0.4447 -0.5361 -0.0864 34954TIP3 H261437 5.606 0.497 11.700 0.5079 0.6524 -0.0626 34955TIP3 OH261438 0.800 4.701 2.224 -0.3903 -0.2587 -0.6074 34955TIP3 H161439 0.819 4.793 2.208 -1.5962 0.3040 0.9057 34955TIP3 H261440 0.785 4.696 2.318 -0.4771 -1.9903 -0.6811 34956TIP3 OH261441 5.969 2.607 12.837 0.7474 -0.4797 -0.4465 34956TIP3 H161442 5.945 2.516 12.817 1.4038 -0.4760 -1.3027 34956TIP3 H261443 5.948 2.656 12.758 -0.8834 0.3868 0.4768 34957TIP3 OH261444 4.468 10.277 1.491 0.3315 -0.4995 0.4714 34957TIP3 H161445 4.473 10.343 1.560 0.0244 -1.2630 1.2409 34957TIP3 H261446 4.529 10.208 1.518 2.0155 0.2157 -1.2024 34958TIP3 OH261447 9.016 8.359 4.536 0.0373 0.6825 -0.1473 34958TIP3 H161448 8.940 8.323 4.583 0.1617 1.9125 1.0610 34958TIP3 H261449 9.058 8.282 4.497 -0.4535 -0.3260 1.2108 34959TIP3 OH261450 6.680 8.848 1.498 -0.0268 -0.1961 0.3466 34959TIP3 H161451 6.654 8.907 1.426 -1.9671 -2.0360 -0.5479 34959TIP3 H261452 6.751 8.895 1.542 -0.3861 2.0759 -1.3004 34960TIP3 OH261453 4.860 7.437 3.358 -0.5174 -0.6050 0.3805 34960TIP3 H161454 4.773 7.400 3.370 -0.3905 -0.2474 2.8827 34960TIP3 H261455 4.917 7.384 3.413 0.6747 -0.1853 -0.4103 34961TIP3 OH261456 11.075 4.343 0.342 0.2008 0.0057 -0.5448 34961TIP3 H161457 11.019 4.296 0.404 0.8236 -0.6569 -0.4665 34961TIP3 H261458 11.092 4.427 0.384 1.5422 -0.8635 0.7443 34962TIP3 OH261459 3.289 8.595 10.154 0.3012 -0.2725 -0.2534 34962TIP3 H161460 3.290 8.589 10.250 0.9793 -0.8061 -0.2822 34962TIP3 H261461 3.327 8.681 10.135 -2.5623 1.1548 0.0081 34963TIP3 OH261462 10.614 8.383 1.126 -0.0349 -0.4070 -0.3975 34963TIP3 H161463 10.695 8.424 1.156 0.0546 -1.0224 0.2415 34963TIP3 H261464 10.643 8.318 1.061 0.0641 -1.0737 0.2939 34964TIP3 OH261465 3.331 2.501 0.850 -0.2195 0.2816 0.2377 34964TIP3 H161466 3.353 2.546 0.932 2.7039 0.9924 -0.8127 34964TIP3 H261467 3.391 2.428 0.846 1.8761 1.9608 -2.5778 34965TIP3 OH261468 8.318 5.976 2.695 0.1232 0.2752 0.4342 34965TIP3 H161469 8.299 5.905 2.755 -1.1712 0.3889 0.1850 34965TIP3 H261470 8.242 6.034 2.700 -1.2712 -0.9632 -3.0800 34966TIP3 OH261471 0.244 1.902 2.310 0.1524 -0.3351 -0.4313 34966TIP3 H161472 0.204 1.815 2.304 -1.0493 0.2423 -1.1460 34966TIP3 H261473 0.199 1.953 2.243 -0.0028 1.1803 0.7835 34967TIP3 OH261474 7.965 8.542 13.570 -0.2218 0.2503 -0.1797 34967TIP3 H161475 7.983 8.490 13.648 -1.4707 -0.9565 -0.6412 34967TIP3 H261476 7.901 8.490 13.521 0.4407 1.0183 -1.9609 34968TIP3 OH261477 4.827 10.167 4.591 0.0363 -0.1926 0.4847 34968TIP3 H161478 4.852 10.182 4.500 -0.4993 0.1014 0.3835 34968TIP3 H261479 4.854 10.246 4.637 2.0832 -1.1158 0.9637 34969TIP3 OH261480 7.713 6.991 0.061 -0.9647 0.4188 -0.2811 34969TIP3 H161481 7.739 6.917 0.116 -1.0119 1.1651 0.7910 34969TIP3 H261482 7.625 6.968 0.031 -1.1769 0.2331 0.4390 34970TIP3 OH261483 4.033 6.554 13.153 -0.1806 0.2202 0.2680 34970TIP3 H161484 4.012 6.607 13.230 -2.9117 -3.2830 2.2559 34970TIP3 H261485 4.122 6.522 13.169 -0.8325 -0.7551 2.3024 34971TIP3 OH261486 10.670 11.425 1.845 0.4032 0.1865 0.6155 34971TIP3 H161487 10.671 11.473 1.762 -0.2149 0.9960 1.0573 34971TIP3 H261488 10.758 11.439 1.881 0.2095 1.1007 0.7791 34972TIP3 OH261489 3.249 2.964 4.499 0.8855 0.1558 -0.2175 34972TIP3 H161490 3.280 2.898 4.561 -0.6633 0.9012 1.4704 34972TIP3 H261491 3.309 3.038 4.510 -0.3348 0.9540 1.8038 34973TIP3 OH261492 8.319 6.140 2.382 0.0203 0.0573 -0.2440 34973TIP3 H161493 8.319 6.221 2.433 -0.0686 0.5168 -0.9677 34973TIP3 H261494 8.366 6.162 2.301 0.4694 -0.7577 -0.2184 34974TIP3 OH261495 1.943 11.486 12.944 -0.3119 -0.0818 0.2695 34974TIP3 H161496 1.963 11.501 12.851 -0.1769 -0.5422 0.2238 34974TIP3 H261497 1.848 11.498 12.950 -0.4977 -1.1980 -0.1575 34975TIP3 OH261498 0.894 3.739 4.140 0.1813 -0.4527 -0.1226 34975TIP3 H161499 0.898 3.711 4.232 0.6556 -1.0688 -0.3183 34975TIP3 H261500 0.888 3.657 4.090 -0.8256 -0.0950 -0.6150 34976TIP3 OH261501 5.399 3.276 11.437 -0.7800 -0.0220 -0.3723 34976TIP3 H161502 5.476 3.298 11.384 -1.6928 -0.3138 -1.8795 34976TIP3 H261503 5.375 3.358 11.480 1.0226 -0.1721 1.0745 34977TIP3 OH261504 3.423 2.098 3.273 -0.5565 -0.2467 -0.7417 34977TIP3 H161505 3.444 2.068 3.361 -0.3513 -0.2927 -0.8056 34977TIP3 H261506 3.337 2.140 3.281 -0.8619 -0.8772 -0.6508 34978TIP3 OH261507 4.372 1.450 2.364 -0.8187 0.6832 -0.0987 34978TIP3 H161508 4.357 1.483 2.275 0.7055 3.3717 0.5112 34978TIP3 H261509 4.463 1.422 2.363 -1.3111 -1.0179 0.1845 34979TIP3 OH261510 0.095 8.337 3.870 -0.8808 -0.4922 -0.2359 34979TIP3 H161511 0.014 8.325 3.920 0.6105 0.9047 2.8071 34979TIP3 H261512 0.115 8.251 3.836 -1.8853 -1.6897 1.9544 34980TIP3 OH261513 7.402 0.045 11.030 -0.3307 -0.1548 -0.5976 34980TIP3 H161514 7.309 0.064 11.045 -0.2676 1.7898 -2.2831 34980TIP3 H261515 7.411 0.041 10.935 0.9553 -2.5749 -0.4484 34981TIP3 OH261516 0.538 7.832 3.360 0.3931 0.3346 0.0096 34981TIP3 H161517 0.590 7.911 3.343 -0.5005 0.9746 0.2138 34981TIP3 H261518 0.450 7.855 3.333 0.0840 -0.5283 0.2719 34982TIP3 OH261519 5.524 9.490 2.094 0.5227 -0.1042 -0.1047 34982TIP3 H161520 5.432 9.513 2.084 0.6601 0.5891 0.1523 34982TIP3 H261521 5.551 9.458 2.008 0.0746 -0.2026 -0.2099 34983TIP3 OH261522 9.976 1.594 10.301 0.6567 0.2321 0.3511 34983TIP3 H161523 9.884 1.571 10.290 0.6666 0.1786 0.3820 34983TIP3 H261524 9.982 1.629 10.390 1.0812 -1.7472 1.1334 34984TIP3 OH261525 8.922 6.372 3.294 0.4749 -0.2580 -0.2728 34984TIP3 H161526 9.001 6.388 3.346 1.2121 -4.3431 0.2183 34984TIP3 H261527 8.955 6.353 3.206 -0.3863 1.9246 -1.1210 34985TIP3 OH261528 3.678 4.329 4.344 -0.2581 0.4760 -0.0901 34985TIP3 H161529 3.643 4.352 4.431 -0.3989 0.2474 -0.0847 34985TIP3 H261530 3.601 4.329 4.287 -0.4120 -0.8019 0.0769 34986TIP3 OH261531 5.338 5.901 4.759 0.4665 0.0502 -0.0053 34986TIP3 H161532 5.346 5.955 4.837 1.7840 0.2032 -0.2217 34986TIP3 H261533 5.248 5.869 4.761 0.5384 -0.1424 1.6989 34987TIP3 OH261534 8.446 3.999 13.068 -0.3715 -0.9570 0.4705 34987TIP3 H161535 8.457 3.919 13.016 0.0831 0.4872 -1.7605 34987TIP3 H261536 8.353 4.020 13.060 0.0185 0.2662 -1.4057 34988TIP3 OH261537 4.003 10.249 3.976 0.1434 -0.6339 -0.2301 34988TIP3 H161538 4.003 10.158 3.947 -2.2814 -0.5183 -0.7850 34988TIP3 H261539 3.911 10.276 3.972 0.7425 1.7345 0.2664 34989TIP3 OH261540 8.180 11.562 13.057 0.1658 -0.2377 0.5830 34989TIP3 H161541 8.161 11.588 13.147 -1.2926 1.5412 -0.1767 34989TIP3 H261542 8.272 11.587 13.044 0.5183 -0.8937 1.6731 34990TIP3 OH261543 2.175 5.315 5.016 0.0058 -0.1204 -0.4510 34990TIP3 H161544 2.162 5.254 4.943 1.0261 -0.6375 -0.2138 34990TIP3 H261545 2.239 5.272 5.072 -0.1962 0.6198 0.3689 34991TIP3 OH261546 7.826 8.974 1.426 0.0322 -0.2206 0.4012 34991TIP3 H161547 7.871 9.021 1.355 2.3817 -0.5199 1.5931 34991TIP3 H261548 7.733 8.979 1.403 0.4218 2.5184 -0.9820 34992TIP3 OH261549 8.431 7.707 13.580 -0.0242 -0.3007 0.1599 34992TIP3 H161550 8.440 7.754 13.497 -0.2730 0.0598 0.3328 34992TIP3 H261551 8.338 7.682 13.583 -0.2325 0.5079 0.7585 34993TIP3 OH261552 9.418 10.906 2.044 0.2819 0.1998 0.1980 34993TIP3 H161553 9.422 10.997 2.016 1.4731 -0.3021 -1.4620 34993TIP3 H261554 9.454 10.906 2.133 1.3447 1.2100 -0.2114 34994TIP3 OH261555 -0.030 5.253 2.622 -0.0489 -0.4496 -0.2518 34994TIP3 H161556 -0.021 5.317 2.552 0.7981 -1.2161 -0.8581 34994TIP3 H261557 0.055 5.210 2.628 -0.2664 -0.7670 0.8927 34995TIP3 OH261558 7.771 10.382 0.573 0.0283 -0.4442 -0.5401 34995TIP3 H161559 7.707 10.401 0.641 0.2574 0.1956 -0.4937 34995TIP3 H261560 7.733 10.418 0.493 -0.5535 -1.8013 -0.8982 34996TIP3 OH261561 5.847 10.191 12.987 -0.4378 -0.4285 -0.1080 34996TIP3 H161562 5.850 10.230 12.900 -1.1098 0.8906 0.4386 34996TIP3 H261563 5.812 10.260 13.044 -1.0427 -1.6126 1.0147 34997TIP3 OH261564 4.034 1.235 4.715 -0.3392 0.6561 -0.5154 34997TIP3 H161565 4.075 1.279 4.641 0.6202 0.4352 -0.1425 34997TIP3 H261566 4.051 1.142 4.700 2.2475 0.7210 1.2510 34998TIP3 OH261567 5.626 0.187 2.949 0.0667 -0.3259 -0.7074 34998TIP3 H161568 5.697 0.124 2.939 0.4232 0.0111 -0.3563 34998TIP3 H261569 5.560 0.141 2.999 0.9687 0.0564 0.8969 34999TIP3 OH261570 10.335 3.870 3.759 0.6045 0.1266 0.2604 34999TIP3 H161571 10.351 3.784 3.719 0.3423 0.3207 -0.2603 34999TIP3 H261572 10.286 3.849 3.839 -1.0623 -0.0970 -0.7764 35000TIP3 OH261573 6.223 8.979 3.556 0.2815 -0.4064 0.2918 35000TIP3 H161574 6.284 9.023 3.497 0.6846 1.3898 1.9549 35000TIP3 H261575 6.253 9.002 3.644 -1.0480 -1.9436 1.1976 35001TIP3 OH261576 4.956 7.542 1.496 -0.8443 0.0101 -0.4264 35001TIP3 H161577 4.916 7.500 1.420 -0.6092 -1.1514 0.0804 35001TIP3 H261578 4.920 7.497 1.571 -1.2587 1.3152 0.1931 35002TIP3 OH261579 10.911 10.783 5.024 0.1718 0.7300 0.5076 35002TIP3 H161580 10.986 10.790 4.964 -0.2219 0.7243 0.0074 35002TIP3 H261581 10.931 10.706 5.078 -0.6815 -0.9024 -1.3692 35003TIP3 OH261582 3.856 1.863 0.980 -0.1754 -0.3833 0.1991 35003TIP3 H161583 3.784 1.802 0.995 -0.0519 -1.6057 -3.3071 35003TIP3 H261584 3.929 1.808 0.953 0.2283 1.1634 -2.1575 35004TIP3 OH261585 0.427 3.375 3.105 -0.0501 -1.2386 0.6773 35004TIP3 H161586 0.348 3.428 3.096 -0.5568 -2.1687 -0.7108 35004TIP3 H261587 0.486 3.428 3.159 -0.4498 0.8369 -0.8171 35005TIP3 OH261588 6.057 3.251 1.468 -0.6104 0.5534 -0.2491 35005TIP3 H161589 6.020 3.331 1.430 1.1795 1.8431 0.5625 35005TIP3 H261590 6.116 3.218 1.401 0.1875 1.0704 0.1920 35006TIP3 OH261591 9.866 10.533 1.449 0.3188 -0.0063 0.8019 35006TIP3 H161592 9.774 10.542 1.474 0.0888 -1.2323 0.4604 35006TIP3 H261593 9.867 10.459 1.388 1.5676 -0.2076 1.0421 35007TIP3 OH261594 9.463 9.389 4.328 -0.1671 0.1919 0.1619 35007TIP3 H161595 9.378 9.359 4.359 -0.7364 -0.9074 -2.2411 35007TIP3 H261596 9.515 9.399 4.408 -2.0759 -0.5423 1.5857 35008TIP3 OH261597 1.552 2.112 12.738 0.7537 0.1344 -0.2510 35008TIP3 H161598 1.472 2.103 12.686 0.0250 0.9365 0.6948 35008TIP3 H261599 1.576 2.022 12.761 -0.8209 -0.0528 0.8130 35009TIP3 OH261600 1.092 6.333 2.691 -0.2819 -0.0246 -0.3840 35009TIP3 H161601 1.018 6.375 2.735 0.0282 1.8182 -1.5195 35009TIP3 H261602 1.159 6.401 2.686 0.6073 -0.9308 -1.4831 35010TIP3 OH261603 4.521 9.932 10.028 -0.0147 -0.2971 -0.2751 35010TIP3 H161604 4.532 9.927 9.933 -0.1236 -0.5875 -0.2719 35010TIP3 H261605 4.609 9.949 10.062 -0.1683 1.1163 -0.5222 35011TIP3 OH261606 5.683 7.350 1.620 -0.1697 0.5492 -0.0093 35011TIP3 H161607 5.707 7.438 1.646 -0.4823 -0.1698 3.0805 35011TIP3 H261608 5.598 7.360 1.578 0.0387 1.7598 -0.1706 35012TIP3 OH261609 6.349 11.036 0.348 0.7245 -0.1732 -0.6534 35012TIP3 H161610 6.302 11.005 0.270 1.2222 2.4673 -2.1148 35012TIP3 H261611 6.420 11.090 0.313 -0.6928 3.4479 1.5579 35013TIP3 OH261612 6.786 4.187 5.025 0.3515 -0.1584 0.4639 35013TIP3 H161613 6.798 4.108 4.973 0.0078 0.1013 -0.0240 35013TIP3 H261614 6.749 4.157 5.107 -2.4544 -0.2950 -0.7285 35014TIP3 OH261615 1.934 11.579 12.430 -0.2407 0.3658 0.3042 35014TIP3 H161616 1.877 11.583 12.353 -0.7044 1.5002 0.6755 35014TIP3 H261617 1.920 11.663 12.474 2.4142 1.0983 -0.0725 35015TIP3 OH261618 9.316 11.027 3.629 0.0882 0.2632 -0.3575 35015TIP3 H161619 9.240 11.065 3.586 0.5065 0.5232 -0.8752 35015TIP3 H261620 9.391 11.067 3.586 0.5221 0.9077 0.9433 35016TIP3 OH261621 5.112 3.375 12.657 0.3289 0.1880 0.0027 35016TIP3 H161622 5.094 3.467 12.678 1.4537 0.5325 -0.5220 35016TIP3 H261623 5.158 3.377 12.573 3.0921 -0.6049 1.3831 35017TIP3 OH261624 0.773 6.508 0.742 0.1975 0.5510 -0.0425 35017TIP3 H161625 0.693 6.551 0.774 0.7659 2.2842 -0.8327 35017TIP3 H261626 0.830 6.580 0.715 2.1033 -0.6420 0.6048 35018TIP3 OH261627 9.043 4.317 1.151 -0.1883 -0.1436 0.3209 35018TIP3 H161628 9.134 4.322 1.122 -0.3837 -2.0522 -0.7962 35018TIP3 H261629 9.003 4.397 1.118 1.4381 1.7127 2.4775 35019TIP3 OH261630 6.327 5.965 10.410 0.0751 0.4294 -0.4295 35019TIP3 H161631 6.258 5.950 10.345 -0.1069 2.0521 -0.6489 35019TIP3 H261632 6.296 6.040 10.461 1.5712 1.0677 -0.4024 35020TIP3 OH261633 1.877 5.149 3.398 -0.4037 -0.6352 -0.3481 35020TIP3 H161634 1.906 5.129 3.310 3.4474 -0.3659 0.6708 35020TIP3 H261635 1.865 5.244 3.398 0.2301 -0.5479 -0.4735 35021TIP3 OH261636 0.668 5.113 3.167 0.0271 0.0494 -0.1940 35021TIP3 H161637 0.681 5.196 3.121 3.2679 -0.0273 0.3324 35021TIP3 H261638 0.638 5.052 3.099 -1.6151 1.4193 -0.7456 35022TIP3 OH261639 1.012 1.118 2.705 0.0426 0.0238 -0.7814 35022TIP3 H161640 0.930 1.112 2.655 -0.2193 1.7063 -0.6022 35022TIP3 H261641 0.985 1.106 2.796 0.4285 -2.3419 -0.9148 35023TIP3 OH261642 5.934 9.317 3.005 0.6187 0.5389 0.1378 35023TIP3 H161643 6.009 9.276 3.048 -0.4674 -0.2036 1.4053 35023TIP3 H261644 5.863 9.254 3.015 -0.1848 1.2176 -1.0397 35024TIP3 OH261645 9.498 9.936 3.989 0.6545 -0.4476 -0.4786 35024TIP3 H161646 9.472 9.846 3.971 -1.0108 -0.2324 0.6342 35024TIP3 H261647 9.458 9.957 4.073 0.7900 1.4150 -0.8301 35025TIP3 OH261648 9.810 8.964 3.852 -0.2219 -0.5228 -0.6038 35025TIP3 H161649 9.880 8.906 3.882 0.0751 -0.1816 -0.6394 35025TIP3 H261650 9.729 8.915 3.871 -0.1732 0.2990 2.2128 35026TIP3 OH261651 7.893 6.436 4.542 0.1584 -0.4321 -0.0587 35026TIP3 H161652 7.959 6.436 4.473 0.2967 -2.3501 0.0195 35026TIP3 H261653 7.810 6.429 4.495 0.1137 0.1363 -0.0784 35027TIP3 OH261654 2.411 0.452 0.766 -0.2893 0.3639 0.0788 35027TIP3 H161655 2.386 0.531 0.719 -1.6159 -0.3925 -0.5168 35027TIP3 H261656 2.500 0.470 0.797 -0.7648 2.2958 0.4408 35028TIP3 OH261657 3.127 9.696 11.349 0.2415 0.3397 -0.5708 35028TIP3 H161658 3.128 9.695 11.445 -2.3675 1.0322 -0.4761 35028TIP3 H261659 3.125 9.604 11.324 0.1633 0.1641 0.0658 35029TIP3 OH261660 9.333 4.237 3.734 0.6871 -0.4560 -0.7347 35029TIP3 H161661 9.248 4.271 3.709 1.3823 0.6962 -1.6278 35029TIP3 H261662 9.319 4.143 3.748 -0.2172 -0.7739 -3.3578 35030TIP3 OH261663 3.175 11.590 1.869 0.2190 0.3893 0.0791 35030TIP3 H161664 3.266 11.620 1.866 0.6850 -0.5776 2.3931 35030TIP3 H261665 3.132 11.649 1.931 -0.2412 -0.3257 0.4521 35031TIP3 OH261666 7.504 0.622 1.368 -0.6193 -0.0957 0.2355 35031TIP3 H161667 7.467 0.703 1.333 1.9633 0.1358 -2.3322 35031TIP3 H261668 7.553 0.650 1.445 -1.0742 0.5126 0.3159 35032TIP3 OH261669 3.133 4.285 1.891 0.1639 0.2189 -0.2656 35032TIP3 H161670 3.106 4.275 1.800 -1.3325 0.3839 0.1324 35032TIP3 H261671 3.083 4.217 1.938 1.0400 0.0300 0.4131 35033TIP3 OH261672 1.479 5.746 5.269 -0.2346 -0.2206 0.5597 35033TIP3 H161673 1.446 5.661 5.240 -0.0618 -0.3441 0.7192 35033TIP3 H261674 1.573 5.732 5.282 0.3337 0.7346 -2.0867 35034TIP3 OH261675 8.952 6.503 3.695 0.3122 0.2043 0.0473 35034TIP3 H161676 9.001 6.520 3.775 -1.2732 2.1087 0.6902 35034TIP3 H261677 8.892 6.432 3.717 -0.3568 0.9493 0.7098 35035TIP3 OH261678 7.019 8.327 2.598 0.0015 0.0222 -0.1461 35035TIP3 H161679 7.097 8.283 2.632 0.1806 0.5092 0.0760 35035TIP3 H261680 6.960 8.331 2.673 -0.2851 -0.4408 -0.3401 35036TIP3 OH261681 10.750 3.289 4.119 0.7638 0.2201 -0.1754 35036TIP3 H161682 10.772 3.229 4.048 0.8092 0.0362 -0.0053 35036TIP3 H261683 10.700 3.236 4.181 1.0803 0.2762 0.1299 35037TIP3 OH261684 0.870 2.306 2.191 -0.3800 -0.2969 -0.2810 35037TIP3 H161685 0.939 2.356 2.147 -0.9806 0.7810 -0.0147 35037TIP3 H261686 0.837 2.364 2.260 -0.6177 -1.3185 0.5024 35038TIP3 OH261687 9.876 6.309 8.828 0.4873 0.2362 0.0463 35038TIP3 H161688 9.850 6.384 8.773 0.9811 -0.5518 -1.2956 35038TIP3 H261689 9.961 6.282 8.793 0.5472 -0.6474 0.8514 35039TIP3 OH261690 4.380 6.636 3.049 0.3292 -0.6541 -0.1094 35039TIP3 H161691 4.290 6.606 3.036 0.7207 -1.6966 -0.6070 35039TIP3 H261692 4.413 6.582 3.121 1.0213 -1.3906 -0.9489 35040TIP3 OH261693 8.282 9.694 3.605 -0.2531 -0.0283 0.7645 35040TIP3 H161694 8.374 9.716 3.617 0.8366 -2.7953 -1.3581 35040TIP3 H261695 8.250 9.757 3.542 -0.0529 1.3408 1.9808 35041TIP3 OH261696 6.383 8.854 4.122 -0.2051 -0.2673 -0.1327 35041TIP3 H161697 6.300 8.901 4.125 1.0017 2.1722 -1.7911 35041TIP3 H261698 6.385 8.815 4.035 0.7303 0.4186 -0.4278 35042TIP3 OH261699 1.829 8.426 2.467 0.5353 -0.1906 0.0980 35042TIP3 H161700 1.793 8.513 2.485 3.8103 1.3219 -0.0430 35042TIP3 H261701 1.794 8.404 2.381 1.8575 2.4025 -1.2369 35043TIP3 OH261702 10.342 5.458 0.166 0.3135 0.3919 0.8982 35043TIP3 H161703 10.293 5.401 0.106 0.2885 -1.0997 2.2563 35043TIP3 H261704 10.286 5.534 0.178 -1.3712 -0.9028 1.7696 35044TIP3 OH261705 3.987 7.991 0.320 0.1378 0.2952 -0.1540 35044TIP3 H161706 4.032 8.050 0.380 -1.3563 0.2074 1.0911 35044TIP3 H261707 3.988 8.038 0.236 2.9751 0.0578 -0.3561 35045TIP3 OH261708 2.513 7.539 11.560 -0.3906 -0.1019 -0.0569 35045TIP3 H161709 2.599 7.518 11.596 0.9464 2.3636 -1.5461 35045TIP3 H261710 2.512 7.495 11.475 -0.3667 0.2812 -0.2580 35046TIP3 OH261711 8.546 0.115 1.310 -0.1382 0.6499 -0.0883 35046TIP3 H161712 8.578 0.205 1.321 -0.1882 0.4566 2.1252 35046TIP3 H261713 8.612 0.061 1.352 -0.6828 -0.2538 -0.3741 35047TIP3 OH261714 1.530 1.921 1.273 -0.5460 0.2704 0.5214 35047TIP3 H161715 1.594 1.877 1.217 -1.5809 -0.1376 -0.3867 35047TIP3 H261716 1.514 1.860 1.345 -0.6138 -0.0489 0.2389 35048TIP3 OH261717 9.403 1.482 2.494 0.8698 0.6751 0.0114 35048TIP3 H161718 9.371 1.506 2.581 -2.0021 -2.5806 0.0933 35048TIP3 H261719 9.451 1.400 2.509 0.2023 -0.0120 -1.4349 35049TIP3 OH261720 11.501 10.967 2.950 0.0783 0.0089 0.1495 35049TIP3 H161721 11.543 10.899 2.897 0.3641 -0.9666 1.5764 35049TIP3 H261722 11.554 10.971 3.029 0.1935 2.0812 0.0070 35050TIP3 OH261723 10.183 2.157 1.962 -0.1028 0.0345 0.2382 35050TIP3 H161724 10.214 2.092 2.024 0.7912 0.6392 0.4459 35050TIP3 H261725 10.112 2.114 1.915 -2.0299 0.1036 2.8325 35051TIP3 OH261726 10.886 4.058 4.939 0.2942 -0.3100 -0.0156 35051TIP3 H161727 10.894 3.981 4.883 0.9483 0.3640 -0.8837 35051TIP3 H261728 10.970 4.063 4.984 -0.5581 -1.3888 1.7937 35052TIP3 OH261729 0.289 3.248 1.761 0.2183 -0.1060 -0.2197 35052TIP3 H161730 0.314 3.202 1.682 0.2211 2.0924 -1.5913 35052TIP3 H261731 0.199 3.220 1.778 0.4661 -1.1339 -0.5678 35053TIP3 OH261732 10.367 0.431 0.272 -0.2557 0.2409 -0.4368 35053TIP3 H161733 10.364 0.347 0.318 -2.5578 0.2209 -0.4794 35053TIP3 H261734 10.412 0.413 0.190 0.6515 -0.5707 0.2149 35054TIP3 OH261735 8.968 3.222 4.912 0.3483 -0.4549 -0.0714 35054TIP3 H161736 8.934 3.145 4.956 1.9997 -0.7913 0.6959 35054TIP3 H261737 8.891 3.275 4.892 -0.8393 -2.4324 -0.9192 35055TIP3 OH261738 3.265 0.361 2.857 -0.0303 -0.4776 -0.0453 35055TIP3 H161739 3.298 0.441 2.898 0.2112 0.8200 -2.5100 35055TIP3 H261740 3.172 0.359 2.879 -0.0043 0.4028 0.1888 35056TIP3 OH261741 9.848 9.004 2.072 0.3059 -0.1161 -0.2174 35056TIP3 H161742 9.761 9.005 2.033 -0.1167 -1.9142 0.5876 35056TIP3 H261743 9.905 9.045 2.006 -0.8157 -0.6729 -1.5653 35057TIP3 OH261744 6.465 5.161 0.061 -0.3083 -0.1689 0.4420 35057TIP3 H161745 6.540 5.106 0.084 -1.4558 -1.7328 0.6090 35057TIP3 H261746 6.442 5.206 0.142 -1.4908 -2.1633 1.3058 35058TIP3 OH261747 7.365 4.493 9.366 -0.5046 -0.2245 0.3040 35058TIP3 H161748 7.375 4.577 9.410 0.1404 -0.0894 -0.0857 35058TIP3 H261749 7.454 4.468 9.341 -0.7513 -0.7474 -0.0815 35059TIP3 OH261750 8.672 1.741 13.486 0.2325 0.3208 -0.0848 35059TIP3 H161751 8.703 1.830 13.467 0.5567 0.2591 0.1302 35059TIP3 H261752 8.745 1.684 13.460 -0.0772 0.0972 -0.4690 35060TIP3 OH261753 0.421 1.608 2.244 0.3285 0.1082 -0.0821 35060TIP3 H161754 0.447 1.518 2.229 -0.1841 -0.0482 -0.0418 35060TIP3 H261755 0.330 1.603 2.274 0.7663 0.5206 1.4160 35061TIP3 OH261756 2.606 5.810 1.055 -0.4680 0.8161 0.3603 35061TIP3 H161757 2.617 5.788 0.963 -0.4432 0.7186 0.3870 35061TIP3 H261758 2.616 5.906 1.058 2.8021 0.5708 0.7246 35062TIP3 OH261759 11.100 1.291 2.617 0.7676 -0.6139 0.2294 35062TIP3 H161760 11.182 1.263 2.658 -0.3186 0.1422 3.1326 35062TIP3 H261761 11.113 1.273 2.524 3.8269 -1.4529 0.7031 35063TIP3 OH261762 6.547 4.448 10.790 0.0703 0.3233 -0.1988 35063TIP3 H161763 6.615 4.514 10.783 0.4363 0.4644 3.1745 35063TIP3 H261764 6.593 4.369 10.819 -0.8866 -0.2082 -0.0845 35064TIP3 OH261765 2.856 1.713 3.888 -0.1427 0.1897 -0.2188 35064TIP3 H161766 2.902 1.759 3.958 0.9128 0.8242 -1.3048 35064TIP3 H261767 2.812 1.782 3.839 -2.1011 -0.3801 0.6354 35065TIP3 OH261768 7.307 4.513 5.352 -0.2147 0.0635 -0.6367 35065TIP3 H161769 7.306 4.526 5.447 1.0982 1.2259 -0.7503 35065TIP3 H261770 7.398 4.494 5.332 -0.8689 -2.7617 -1.3927 35066TIP3 OH261771 0.638 0.186 0.645 0.2502 -0.4187 -0.5155 35066TIP3 H161772 0.565 0.137 0.683 -0.7460 0.3645 -1.3702 35066TIP3 H261773 0.696 0.119 0.609 -1.0334 -1.0111 -1.5699 35067TIP3 OH261774 10.627 6.431 2.631 0.4658 -0.1897 -0.3378 35067TIP3 H161775 10.617 6.372 2.556 -1.8832 0.2637 -0.4336 35067TIP3 H261776 10.677 6.505 2.596 1.8975 -1.2539 -0.6684 35068TIP3 OH261777 3.184 10.955 4.472 0.2929 0.3202 0.1116 35068TIP3 H161778 3.135 10.955 4.554 2.8559 -0.3865 1.7599 35068TIP3 H261779 3.233 11.037 4.474 1.4900 -0.3707 0.0417 35069TIP3 OH261780 0.174 2.153 10.679 -0.1018 0.3182 -0.1444 35069TIP3 H161781 0.095 2.132 10.728 0.4307 -3.1317 -0.4705 35069TIP3 H261782 0.143 2.193 10.598 -1.5013 -0.4448 -0.0150 35070TIP3 OH261783 9.426 4.504 9.465 0.0913 -0.4069 -0.5461 35070TIP3 H161784 9.391 4.581 9.419 -1.0120 -0.3223 0.3763 35070TIP3 H261785 9.417 4.432 9.402 -0.2946 -0.0720 -0.8857 35071TIP3 OH261786 3.334 11.275 1.364 -0.1769 0.0694 -0.0214 35071TIP3 H161787 3.362 11.225 1.441 -0.8846 1.1169 0.9544 35071TIP3 H261788 3.376 11.231 1.290 1.0810 -0.5649 1.0240 35072TIP3 OH261789 0.194 2.436 4.309 0.0651 0.0681 -0.3822 35072TIP3 H161790 0.233 2.404 4.390 0.7817 1.0467 -0.3227 35072TIP3 H261791 0.266 2.435 4.246 -0.5465 -0.9351 -1.0959 35073TIP3 OH261792 10.563 0.808 2.880 0.1276 0.4347 -0.7743 35073TIP3 H161793 10.630 0.765 2.934 1.1235 -0.2504 -2.4800 35073TIP3 H261794 10.554 0.752 2.803 -1.7156 1.0535 -1.0613 35074TIP3 OH261795 0.830 3.037 3.048 0.1919 -0.8942 0.0288 35074TIP3 H161796 0.766 2.967 3.061 -0.9429 0.4938 2.5363 35074TIP3 H261797 0.782 3.118 3.066 2.4073 0.2726 1.1066 35075TIP3 OH261798 7.734 3.744 2.832 -0.2663 0.6383 0.3841 35075TIP3 H161799 7.712 3.664 2.786 0.8740 0.9049 -0.6826 35075TIP3 H261800 7.669 3.751 2.902 0.2789 -1.7944 1.2262 35076TIP3 OH261801 10.113 5.407 1.272 0.3556 -0.3154 0.4350 35076TIP3 H161802 10.096 5.315 1.292 -2.5008 -0.3538 -1.5771 35076TIP3 H261803 10.031 5.451 1.293 1.1822 1.5292 -0.0701 35077TIP3 OH261804 3.360 10.435 12.549 0.7833 -0.6067 -0.0262 35077TIP3 H161805 3.280 10.399 12.589 1.0882 -1.6654 -0.3406 35077TIP3 H261806 3.373 10.383 12.470 0.3334 1.3075 -1.4235 35078TIP3 OH261807 8.622 11.252 0.734 0.1652 0.6725 -0.1865 35078TIP3 H161808 8.626 11.304 0.653 0.7500 0.2215 -0.4485 35078TIP3 H261809 8.531 11.259 0.762 -0.1456 0.4721 -1.1236 35079TIP3 OH261810 11.348 3.839 3.330 0.4816 0.2504 0.2771 35079TIP3 H161811 11.357 3.798 3.244 0.9235 0.3421 0.2760 35079TIP3 H261812 11.299 3.920 3.312 2.0097 1.1201 -0.1714 35080TIP3 OH261813 11.002 4.557 13.312 -0.3394 0.1292 0.1485 35080TIP3 H161814 10.987 4.493 13.243 -0.9177 0.5449 -0.1194 35080TIP3 H261815 11.096 4.572 13.312 0.0868 -2.1483 1.5035 35081TIP3 OH261816 1.885 3.336 8.920 0.1754 -0.4806 -0.0125 35081TIP3 H161817 1.860 3.419 8.878 0.4904 -2.4571 -4.7694 35081TIP3 H261818 1.967 3.355 8.964 -1.3715 2.3732 1.9522 35082TIP3 OH261819 8.756 6.588 3.326 0.3068 -0.1353 0.1988 35082TIP3 H161820 8.813 6.512 3.319 0.3216 -0.1659 0.6421 35082TIP3 H261821 8.741 6.615 3.235 0.7807 -0.3090 0.0657 35083TIP3 OH261822 2.786 3.695 4.012 -0.2244 0.0386 -0.2169 35083TIP3 H161823 2.858 3.685 3.949 -0.2910 0.2455 -0.3263 35083TIP3 H261824 2.707 3.676 3.961 -0.2016 -0.8556 0.0640 35084TIP3 OH261825 9.073 2.878 5.316 0.1927 0.3994 0.7286 35084TIP3 H161826 9.070 2.782 5.315 0.4719 0.3953 -0.3518 35084TIP3 H261827 9.157 2.899 5.356 1.4935 0.1378 -1.6985 35085TIP3 OH261828 6.172 11.447 9.834 -0.4943 -0.1695 0.4936 35085TIP3 H161829 6.092 11.424 9.882 -0.2736 0.2274 1.0647 35085TIP3 H261830 6.143 11.505 9.764 -0.8886 -1.1565 -0.1932 35086TIP3 OH261831 6.562 5.843 2.159 -0.0872 0.2538 -0.1048 35086TIP3 H161832 6.520 5.808 2.238 0.5647 2.0361 1.0927 35086TIP3 H261833 6.636 5.784 2.144 -0.4018 -0.2897 0.4231 35087TIP3 OH261834 6.403 0.784 4.492 -0.6789 -0.3626 0.2785 35087TIP3 H161835 6.463 0.831 4.550 0.4789 -0.4303 -0.8250 35087TIP3 H261836 6.329 0.761 4.548 0.1882 -0.0326 1.6101 35088TIP3 OH261837 2.482 6.891 10.852 0.0008 -0.3175 -0.1730 35088TIP3 H161838 2.529 6.810 10.834 -1.3331 -1.4252 1.1235 35088TIP3 H261839 2.421 6.901 10.780 -0.8691 -1.2966 0.4039 35089TIP3 OH261840 0.162 5.129 0.825 -0.7018 -0.0752 -0.5979 35089TIP3 H161841 0.137 5.180 0.902 -1.2565 1.5443 -1.7963 35089TIP3 H261842 0.104 5.161 0.756 -1.5350 -2.8380 -1.2712 35090TIP3 OH261843 7.934 5.013 11.298 -0.3963 -0.7843 0.0984 35090TIP3 H161844 7.965 4.968 11.220 -0.0943 0.9176 -0.8053 35090TIP3 H261845 8.009 5.062 11.329 -1.3809 1.1832 -0.4929 35091TIP3 OH261846 10.817 7.728 4.780 -0.3614 -0.1315 0.3153 35091TIP3 H161847 10.835 7.665 4.850 -0.6588 1.9532 2.4064 35091TIP3 H261848 10.724 7.716 4.761 -0.1970 -0.9613 -0.0159 35092TIP3 OH261849 7.736 2.050 9.684 0.7338 -0.4531 0.2000 35092TIP3 H161850 7.688 1.967 9.687 1.8545 -1.1041 1.6378 35092TIP3 H261851 7.697 2.098 9.612 -1.6046 -1.2005 0.8971 35093TIP3 OH261852 10.946 5.346 3.476 0.3523 -0.2385 -0.0536 35093TIP3 H161853 10.965 5.258 3.509 1.2698 0.0778 0.3084 35093TIP3 H261854 10.895 5.387 3.545 1.6153 0.1646 0.6741 35094TIP3 OH261855 1.497 6.225 5.160 -0.0900 -0.3212 -0.1295 35094TIP3 H161856 1.544 6.197 5.082 0.7879 -0.4699 0.4343 35094TIP3 H261857 1.434 6.155 5.177 -1.2605 0.3666 -1.4854 35095TIP3 OH261858 0.988 10.272 13.219 0.2907 0.0651 -0.2542 35095TIP3 H161859 0.960 10.262 13.310 1.0896 -0.7979 -0.0903 35095TIP3 H261860 1.036 10.192 13.199 -0.5630 -0.1390 -1.7014 35096TIP3 OH261861 2.178 9.638 8.988 -0.1400 -0.0969 0.1773 35096TIP3 H161862 2.216 9.707 9.042 0.9287 -0.1789 -0.4483 35096TIP3 H261863 2.089 9.668 8.968 0.0205 0.6796 0.6208 35097TIP3 OH261864 1.426 3.914 2.403 0.0044 0.2026 -0.5090 35097TIP3 H161865 1.471 3.895 2.486 -2.5804 -1.5154 0.6149 35097TIP3 H261866 1.426 4.009 2.397 0.3848 0.3567 1.3786 35098TIP3 OH261867 10.490 7.650 1.968 -0.2077 0.1553 0.1166 35098TIP3 H161868 10.534 7.567 1.988 -0.3702 -0.2556 -1.1406 35098TIP3 H261869 10.416 7.652 2.028 0.2951 -0.1843 0.7653 35099TIP3 OH261870 0.752 10.051 9.942 0.2095 0.2394 0.0063 35099TIP3 H161871 0.745 9.964 9.980 -1.0071 0.1355 -0.4128 35099TIP3 H261872 0.846 10.070 9.940 0.4041 -0.5796 1.1621 35100TIP3 OH261873 6.227 4.121 1.307 -0.0097 -0.2261 -0.1523 35100TIP3 H161874 6.138 4.125 1.272 0.0614 0.4553 -0.2713 35100TIP3 H261875 6.216 4.104 1.400 -0.3253 1.0009 0.0597 35101TIP3 OH261876 11.075 7.733 9.391 0.1138 0.0860 -0.3120 35101TIP3 H161877 11.116 7.796 9.331 -0.3406 -0.5109 -1.2814 35101TIP3 H261878 10.988 7.718 9.354 0.3271 -1.3483 -0.2905 35102TIP3 OH261879 9.841 2.265 4.055 0.1304 0.4866 -0.2431 35102TIP3 H161880 9.761 2.278 4.105 0.0115 -0.6780 -0.1240 35102TIP3 H261881 9.881 2.187 4.092 -0.9926 -1.7022 -3.2831 35103TIP3 OH261882 10.208 4.605 2.859 -0.6311 -0.4283 0.1971 35103TIP3 H161883 10.128 4.657 2.872 -1.1495 -1.3250 0.6891 35103TIP3 H261884 10.212 4.548 2.936 0.8088 0.0148 0.4763 35104TIP3 OH261885 1.496 9.997 3.426 0.0670 -0.4672 -0.0807 35104TIP3 H161886 1.579 10.002 3.380 -1.0875 0.8234 -2.2332 35104TIP3 H261887 1.452 9.921 3.389 -0.4621 -0.0109 -0.4198 35105TIP3 OH261888 11.551 3.093 2.394 -0.1513 0.2485 -0.8232 35105TIP3 H161889 11.485 3.030 2.424 3.2168 -2.8795 0.7946 35105TIP3 H261890 11.585 3.056 2.313 1.9150 -0.1669 0.1670 35106TIP3 OH261891 5.854 0.345 12.497 0.2734 -0.7764 0.0097 35106TIP3 H161892 5.841 0.251 12.510 0.1023 -0.6925 0.4358 35106TIP3 H261893 5.770 0.376 12.465 0.6987 -0.9909 -1.4284 35107TIP3 OH261894 11.147 7.539 12.816 -0.0555 0.7914 0.3399 35107TIP3 H161895 11.188 7.468 12.766 -0.9049 -0.5409 1.4686 35107TIP3 H261896 11.056 7.511 12.828 -0.2890 1.8520 1.2118 35108TIP3 OH261897 6.312 7.960 12.088 -0.0152 0.3461 -0.4185 35108TIP3 H161898 6.237 7.904 12.109 -1.6533 2.5215 -0.1063 35108TIP3 H261899 6.360 7.911 12.021 0.2491 -2.6394 1.6972 35109TIP3 OH261900 0.964 4.741 3.889 -0.3466 -0.6096 -0.4281 35109TIP3 H161901 0.940 4.770 3.977 -0.2889 -0.7017 -0.3814 35109TIP3 H261902 1.040 4.795 3.866 -1.6113 0.9092 -1.2695 35110TIP3 OH261903 3.492 10.049 2.067 -0.1553 0.4026 -0.2192 35110TIP3 H161904 3.457 10.026 2.154 0.5098 0.1297 -0.0131 35110TIP3 H261905 3.484 9.968 2.016 1.4374 -0.0917 0.2576 35111TIP3 OH261906 0.650 4.490 4.207 0.0519 0.1967 -0.4469 35111TIP3 H161907 0.662 4.514 4.299 0.5556 0.4794 -0.5767 35111TIP3 H261908 0.643 4.395 4.207 -1.6459 0.2887 0.0541 35112TIP3 OH261909 1.088 2.506 2.119 0.5149 -0.1465 -0.3886 35112TIP3 H161910 1.150 2.475 2.184 -0.2332 -2.2821 -0.6152 35112TIP3 H261911 1.142 2.534 2.045 1.2611 -0.1233 0.1528 35113TIP3 OH261912 1.805 4.782 4.818 -0.0573 -0.3725 -0.1322 35113TIP3 H161913 1.779 4.857 4.765 -1.0218 -2.5332 -3.0074 35113TIP3 H261914 1.898 4.795 4.835 -0.2003 1.4432 -0.5619 35114TIP3 OH261915 0.484 0.489 12.303 0.0876 -0.0649 0.4383 35114TIP3 H161916 0.406 0.478 12.249 0.5691 -1.0251 -0.0687 35114TIP3 H261917 0.454 0.470 12.392 -1.0018 2.6978 0.7767 35115TIP3 OH261918 6.459 3.000 1.990 0.6875 0.6268 0.0744 35115TIP3 H161919 6.468 3.005 2.085 1.1815 0.0714 0.0625 35115TIP3 H261920 6.378 2.952 1.976 0.4582 0.9711 0.2116 35116TIP3 OH261921 5.272 5.640 1.316 -0.1022 -0.1045 0.0061 35116TIP3 H161922 5.237 5.714 1.267 -0.7880 0.2146 0.9684 35116TIP3 H261923 5.217 5.566 1.289 -0.6996 0.1385 0.5379 35117TIP3 OH261924 2.150 6.508 4.588 -0.5682 0.3877 -0.1989 35117TIP3 H161925 2.223 6.571 4.589 0.0842 -0.3527 0.1729 35117TIP3 H261926 2.096 6.535 4.514 -0.6117 1.7216 0.3026 35118TIP3 OH261927 4.345 4.836 1.073 0.1501 0.5472 0.6757 35118TIP3 H161928 4.360 4.770 1.140 1.2542 0.6586 0.5576 35118TIP3 H261929 4.373 4.919 1.113 2.6601 0.3715 -0.4817 35119TIP3 OH261930 10.186 8.260 3.857 0.4111 0.1106 -0.1781 35119TIP3 H161931 10.263 8.275 3.802 1.2851 -1.5114 0.5361 35119TIP3 H261932 10.163 8.169 3.843 -1.3739 0.5325 -0.3136 35120TIP3 OH261933 7.239 6.029 10.511 -0.4608 0.1041 -0.4541 35120TIP3 H161934 7.282 6.081 10.578 -1.8850 2.1704 -1.0367 35120TIP3 H261935 7.262 6.072 10.429 -1.6968 -0.1417 -0.9586 35121TIP3 OH261936 1.261 3.626 2.092 0.0044 0.0787 0.3014 35121TIP3 H161937 1.301 3.588 2.014 0.2404 1.9623 -0.5546 35121TIP3 H261938 1.186 3.570 2.110 1.6555 -2.2231 0.6053 35122TIP3 OH261939 5.590 5.021 2.880 0.7544 0.2640 0.1473 35122TIP3 H161940 5.496 5.034 2.865 0.8968 0.6070 -0.4720 35122TIP3 H261941 5.620 5.104 2.918 0.8209 0.1731 0.2950 35123TIP3 OH261942 10.165 3.028 3.568 0.3258 0.2767 0.1966 35123TIP3 H161943 10.198 2.939 3.559 -0.2066 0.0289 0.6362 35123TIP3 H261944 10.101 3.037 3.498 -0.7286 -0.2158 1.0617 35124TIP3 OH261945 6.325 10.351 3.960 0.8557 0.2907 -0.3408 35124TIP3 H161946 6.262 10.295 3.913 0.4561 -0.4681 1.0391 35124TIP3 H261947 6.395 10.291 3.985 2.1163 1.1075 -1.7535 35125TIP3 OH261948 6.942 7.101 2.524 0.9255 -0.1515 -0.3889 35125TIP3 H161949 6.952 7.018 2.571 0.4712 0.0809 0.1344 35125TIP3 H261950 7.016 7.154 2.554 1.1123 -0.3057 -0.5813 35126TIP3 OH261951 4.754 2.295 3.625 0.1790 0.3214 -0.5161 35126TIP3 H161952 4.712 2.374 3.590 0.7901 0.1464 -1.7092 35126TIP3 H261953 4.847 2.305 3.602 0.1741 -0.9921 -1.1700 35127TIP3 OH261954 7.594 0.066 0.606 0.3300 0.1128 0.2149 35127TIP3 H161955 7.675 0.043 0.560 0.5045 -0.9594 1.0104 35127TIP3 H261956 7.623 0.095 0.692 -0.0297 1.5850 -0.1420 35128TIP3 OH261957 4.543 0.483 0.195 -0.0503 -0.6903 0.3331 35128TIP3 H161958 4.507 0.450 0.113 -0.7476 0.2568 0.2319 35128TIP3 H261959 4.527 0.413 0.258 -0.5211 -0.9776 -0.0988 35129TIP3 OH261960 2.683 7.953 12.464 0.1138 0.3895 0.3003 35129TIP3 H161961 2.616 7.996 12.515 -0.3246 -0.6301 0.6120 35129TIP3 H261962 2.668 7.983 12.374 -3.1367 -2.5245 -0.3265 35130TIP3 OH261963 5.225 6.162 2.121 0.2260 -0.0910 -0.4619 35130TIP3 H161964 5.250 6.102 2.051 0.0010 -2.1597 1.1596 35130TIP3 H261965 5.190 6.106 2.190 -3.3457 2.1368 -0.1937 35131TIP3 OH261966 1.800 6.613 2.403 -0.3520 0.0448 0.1864 35131TIP3 H161967 1.834 6.690 2.357 2.8611 -0.3802 1.6022 35131TIP3 H261968 1.739 6.649 2.467 -1.2975 1.0520 -1.2104 35132TIP3 OH261969 0.651 9.337 4.186 0.2880 -0.4312 -0.6162 35132TIP3 H161970 0.617 9.404 4.127 -3.1537 -0.2493 1.3198 35132TIP3 H261971 0.686 9.387 4.260 -1.7767 -0.6571 0.5753 35133TIP3 OH261972 6.525 6.686 3.416 0.0835 0.2368 0.5975 35133TIP3 H161973 6.495 6.699 3.326 -1.4419 -0.9301 0.8898 35133TIP3 H261974 6.522 6.773 3.455 0.0648 0.6389 -0.2831 35134TIP3 OH261975 5.696 5.523 3.839 0.1077 0.2311 -0.2416 35134TIP3 H161976 5.782 5.509 3.799 -0.2546 -0.0879 -0.9471 35134TIP3 H261977 5.711 5.588 3.907 1.2039 -0.9725 0.7239 35135TIP3 OH261978 1.398 9.558 3.870 -0.4748 0.0395 0.0724 35135TIP3 H161979 1.466 9.501 3.835 -0.2228 0.4550 -0.1247 35135TIP3 H261980 1.428 9.647 3.850 -1.4836 0.2176 -0.7733 35136TIP3 OH261981 6.881 8.704 2.430 -0.7543 -0.1466 0.3245 35136TIP3 H161982 6.976 8.719 2.429 -0.8133 0.2831 0.5478 35136TIP3 H261983 6.871 8.618 2.470 -0.5393 0.7577 2.5160 35137TIP3 OH261984 1.779 9.556 12.897 0.2822 -0.0462 -0.9712 35137TIP3 H161985 1.803 9.569 12.989 -0.8309 0.4580 -0.7240 35137TIP3 H261986 1.861 9.539 12.852 1.2333 2.5118 -0.3601 35138TIP3 OH261987 8.046 4.304 0.094 -0.4352 0.4532 -0.2512 35138TIP3 H161988 8.000 4.226 0.125 0.1077 0.1574 -0.1707 35138TIP3 H261989 8.138 4.277 0.091 -0.4588 0.4677 -2.1206 35139TIP3 OH261990 3.098 6.081 3.954 1.2069 0.2847 -0.1364 35139TIP3 H161991 3.055 6.069 4.039 1.7693 0.6119 0.1980 35139TIP3 H261992 3.169 6.016 3.954 -0.5817 -1.8598 -1.6003 35140TIP3 OH261993 1.057 4.958 1.396 0.1859 -0.0574 -0.0107 35140TIP3 H161994 1.129 5.015 1.422 -1.4124 1.2608 1.8979 35140TIP3 H261995 1.063 4.884 1.456 -0.1502 0.1703 0.3121 35141TIP3 OH261996 5.751 9.883 12.018 0.1862 -0.2538 0.4022 35141TIP3 H161997 5.672 9.835 12.044 0.9218 -1.2609 0.8560 35141TIP3 H261998 5.820 9.817 12.020 1.0523 0.6254 0.0655 35142TIP3 OH261999 5.879 7.265 11.446 0.7747 -0.3680 -0.1443 35142TIP3 H162000 5.889 7.359 11.453 0.3679 -0.4038 1.1850 35142TIP3 H262001 5.791 7.248 11.479 0.4580 -1.1184 -1.3187 35143TIP3 OH262002 8.244 5.689 0.304 -0.1388 -0.6254 1.2733 35143TIP3 H162003 8.331 5.709 0.338 1.2448 0.5042 -2.3563 35143TIP3 H262004 8.196 5.771 0.309 -0.1992 -0.6609 1.2777 35144TIP3 OH262005 4.270 11.566 11.964 0.5800 -0.1813 -0.6072 35144TIP3 H162006 4.207 11.545 11.895 1.2268 -2.1213 -0.6551 35144TIP3 H262007 4.217 11.607 12.033 -0.2364 0.8656 -1.7916 35145TIP3 OH262008 3.978 7.868 4.292 0.0655 0.2121 0.4521 35145TIP3 H162009 3.900 7.818 4.316 0.3895 -0.2947 0.4605 35145TIP3 H262010 3.953 7.959 4.306 -0.2802 0.0150 1.1825 35146TIP3 OH262011 7.977 8.216 1.562 0.5794 -0.0446 -0.1923 35146TIP3 H162012 8.048 8.231 1.624 0.7822 -1.2350 -0.1137 35146TIP3 H262013 8.018 8.226 1.476 0.5544 0.4899 -0.1449 35147TIP3 OH262014 8.290 2.820 0.119 0.1890 0.0061 0.1013 35147TIP3 H162015 8.294 2.913 0.094 0.7079 -0.1713 -0.4919 35147TIP3 H262016 8.326 2.818 0.207 -1.5565 0.6243 0.8820 35148TIP3 OH262017 3.751 2.375 4.514 -0.0679 0.2871 -0.0160 35148TIP3 H162018 3.701 2.348 4.591 0.6967 0.5235 0.5683 35148TIP3 H262019 3.797 2.454 4.541 2.0984 -0.9368 0.0714 35149TIP3 OH262020 10.829 8.444 1.310 -0.1479 0.2418 -0.0248 35149TIP3 H162021 10.761 8.435 1.376 0.1190 -1.1068 0.0939 35149TIP3 H262022 10.892 8.504 1.349 -0.8893 0.9060 0.1745 35150TIP3 OH262023 3.491 4.889 4.504 0.1870 -0.4830 0.3203 35150TIP3 H162024 3.459 4.829 4.437 1.7153 -1.1126 0.1248 35150TIP3 H262025 3.438 4.868 4.581 0.1917 -1.5728 0.0506 35151TIP3 OH262026 2.003 7.466 4.823 -0.4155 0.1467 0.2660 35151TIP3 H162027 2.048 7.457 4.739 1.8793 2.0146 1.2153 35151TIP3 H262028 2.016 7.382 4.866 0.4989 -0.0044 -0.2743 35152TIP3 OH262029 4.374 9.373 1.610 -0.2100 0.5433 -0.3071 35152TIP3 H162030 4.375 9.462 1.645 1.4304 0.0351 1.0691 35152TIP3 H262031 4.346 9.383 1.519 -3.3486 2.0700 0.6863 35153TIP3 OH262032 10.039 9.503 12.161 0.1898 -0.9118 0.5296 35153TIP3 H162033 10.134 9.511 12.172 0.4343 -0.1191 -1.6524 35153TIP3 H262034 10.027 9.487 12.067 -1.9624 2.9059 -0.0612 35154TIP3 OH262035 4.924 10.476 2.384 -0.0823 0.6232 -0.1152 35154TIP3 H162036 4.944 10.561 2.346 -0.7736 1.4486 1.2627 35154TIP3 H262037 4.982 10.469 2.460 0.3512 -0.3848 -0.5295 35155TIP3 OH262038 1.040 10.798 3.546 0.9419 -0.0330 -0.7864 35155TIP3 H162039 0.987 10.874 3.525 0.6995 0.0297 0.0107 35155TIP3 H262040 1.084 10.821 3.628 1.0819 -0.6334 -0.6872 35156TIP3 OH262041 7.780 2.608 4.242 0.2056 -0.1730 -0.0334 35156TIP3 H162042 7.840 2.678 4.270 1.0445 -0.6732 -0.5143 35156TIP3 H262043 7.711 2.607 4.308 1.1592 -0.1054 0.9937 35157TIP3 OH262044 5.370 9.737 2.777 -0.1909 -0.1944 0.1070 35157TIP3 H162045 5.312 9.707 2.847 -0.7997 -0.3613 -0.4643 35157TIP3 H262046 5.446 9.679 2.782 0.5102 0.7895 1.6472 35158TIP3 OH262047 1.567 5.893 4.751 -0.0420 -0.7685 -1.0477 35158TIP3 H162048 1.639 5.835 4.725 -0.3556 -2.9367 2.2296 35158TIP3 H262049 1.604 5.947 4.821 -0.9210 -0.0443 -1.1268 35159TIP3 OH262050 9.849 5.237 3.085 -0.1600 -0.0496 -0.4957 35159TIP3 H162051 9.816 5.274 3.167 -2.5481 -0.2788 -1.2736 35159TIP3 H262052 9.942 5.221 3.102 -0.3819 0.7156 1.8572 35160TIP3 OH262053 0.585 8.011 4.622 -0.1611 0.1422 -0.3134 35160TIP3 H162054 0.492 8.004 4.642 0.0031 0.3155 0.5570 35160TIP3 H262055 0.615 8.084 4.675 0.7665 -0.8236 0.5168 35161TIP3 OH262056 1.331 5.093 1.387 -0.2295 -0.1167 -0.7731 35161TIP3 H162057 1.388 5.129 1.320 -0.2854 -1.1480 -1.3902 35161TIP3 H262058 1.371 5.120 1.470 -0.0245 0.9516 -1.2095 35162TIP3 OH262059 5.167 3.668 3.166 0.1713 0.9416 -0.3975 35162TIP3 H162060 5.202 3.585 3.198 -0.1725 0.1758 -1.9256 35162TIP3 H262061 5.090 3.684 3.221 0.8113 0.7946 0.5778 35163TIP3 OH262062 4.583 7.170 10.276 -0.4036 -0.9797 -0.1151 35163TIP3 H162063 4.601 7.128 10.191 1.9121 -3.2026 1.3346 35163TIP3 H262064 4.653 7.235 10.286 -0.6143 -0.7895 0.1288 35164TIP3 OH262065 9.016 1.286 1.199 -0.1418 -0.0278 -0.4877 35164TIP3 H162066 9.017 1.209 1.142 -1.2870 -0.5482 0.1530 35164TIP3 H262067 9.031 1.251 1.287 0.8468 0.6728 -0.3621 35165TIP3 OH262068 1.198 5.661 12.077 0.1495 -0.4327 0.7352 35165TIP3 H162069 1.129 5.683 12.139 -0.7615 0.3676 -0.5043 35165TIP3 H262070 1.278 5.696 12.117 -0.3779 -0.1295 1.5474 35166TIP3 OH262071 6.229 7.276 1.965 0.1563 0.9790 0.4912 35166TIP3 H162072 6.154 7.302 2.018 -0.7142 -0.9527 0.2803 35166TIP3 H262073 6.190 7.245 1.883 1.1471 -0.3623 0.5094 35167TIP3 OH262074 8.716 1.577 8.840 0.1113 0.4245 -0.3509 35167TIP3 H162075 8.642 1.542 8.790 -0.0865 1.1929 -0.6123 35167TIP3 H262076 8.774 1.614 8.774 -0.4403 1.9929 0.0043 35168TIP3 OH262077 7.530 2.698 0.878 0.1063 -0.4866 0.3920 35168TIP3 H162078 7.559 2.786 0.905 -0.6853 -0.0695 -0.0569 35168TIP3 H262079 7.478 2.667 0.952 0.0679 -0.4104 0.3982 35169TIP3 OH262080 3.357 0.170 12.267 -0.3455 0.1116 -0.3341 35169TIP3 H162081 3.354 0.168 12.172 -1.1352 -0.9000 -0.3054 35169TIP3 H262082 3.269 0.194 12.294 -0.4509 -0.7569 0.1441 35170TIP3 OH262083 3.469 9.807 12.151 0.3815 0.1583 0.7299 35170TIP3 H162084 3.414 9.839 12.080 0.3201 -1.0895 0.1822 35170TIP3 H262085 3.418 9.825 12.230 1.1524 3.0196 0.6643 35171TIP3 OH262086 7.217 7.430 1.335 -0.6190 -0.2358 0.1763 35171TIP3 H162087 7.309 7.449 1.352 -0.1369 -1.1102 -1.2055 35171TIP3 H262088 7.187 7.381 1.412 0.8673 -2.2783 -0.4447 35172TIP3 OH262089 4.376 2.284 10.692 -0.1039 -0.7929 -0.2589 35172TIP3 H162090 4.296 2.252 10.650 -1.4605 0.7419 1.0095 35172TIP3 H262091 4.362 2.269 10.785 1.0817 -0.4935 -0.0247 35173TIP3 OH262092 3.771 6.358 0.856 0.2459 1.1194 -0.5419 35173TIP3 H162093 3.715 6.428 0.821 1.6816 2.0460 -1.0497 35173TIP3 H262094 3.785 6.299 0.782 0.5297 1.2756 -0.6132 35174TIP3 OH262095 4.356 9.259 3.321 -0.4914 0.2517 0.1559 35174TIP3 H162096 4.447 9.245 3.349 -0.7454 -1.8115 0.0972 35174TIP3 H262097 4.363 9.323 3.249 0.7374 1.2476 1.1008 35175TIP3 OH262098 11.569 7.917 12.434 -0.3482 0.1680 0.4878 35175TIP3 H162099 11.496 7.979 12.439 -1.2010 -0.8358 1.0380 35175TIP3 H262100 11.549 7.862 12.359 -1.6794 -1.8757 2.2101 35176TIP3 OH262101 9.251 7.932 3.968 0.2918 0.2691 0.3994 35176TIP3 H162102 9.198 7.876 3.911 -1.5734 2.3921 -0.0858 35176TIP3 H262103 9.223 7.909 4.057 -0.5684 0.5067 0.1978 35177TIP3 OH262104 5.297 4.676 3.130 -0.1641 0.2118 -0.0535 35177TIP3 H162105 5.371 4.730 3.104 2.3262 -3.3425 -1.0572 35177TIP3 H262106 5.307 4.666 3.224 -0.7656 1.5007 0.1795 35178TIP3 OH262107 2.395 8.621 11.136 0.2566 -0.2343 -0.2350 35178TIP3 H162108 2.482 8.635 11.173 0.6939 3.4112 -2.1654 35178TIP3 H262109 2.411 8.599 11.044 -0.8420 -0.6114 -0.3572 35179TIP3 OH262110 11.022 11.059 2.440 -0.2183 -0.0727 -0.5062 35179TIP3 H162111 10.997 11.055 2.347 -1.7255 -0.2351 -0.1176 35179TIP3 H262112 10.983 10.980 2.478 -1.4733 1.0807 0.6830 35180TIP3 OH262113 3.704 6.100 3.062 -0.3682 -0.4854 0.6006 35180TIP3 H162114 3.778 6.120 3.120 -0.7016 1.6720 0.3577 35180TIP3 H262115 3.730 6.135 2.977 -0.8821 -1.4507 0.0392 35181TIP3 OH262116 6.158 3.664 10.898 -0.3067 -0.7254 0.5807 35181TIP3 H162117 6.099 3.594 10.870 1.0954 -1.4312 -0.7616 35181TIP3 H262118 6.221 3.672 10.826 0.2106 1.1972 1.1848 35182TIP3 OH262119 0.675 7.033 2.974 -0.2394 0.3372 -0.6863 35182TIP3 H162120 0.665 7.127 2.985 0.0107 0.4585 -1.4142 35182TIP3 H262121 0.614 6.994 3.036 -0.7027 0.9884 -0.7282 35183TIP3 OH262122 5.226 9.110 12.430 0.0852 -0.3591 -0.4963 35183TIP3 H162123 5.227 9.020 12.398 -0.2986 -0.5266 -0.0443 35183TIP3 H262124 5.208 9.103 12.524 2.3843 0.0665 0.0307 35184TIP3 OH262125 4.838 2.850 1.870 0.0225 -0.3064 0.4541 35184TIP3 H162126 4.820 2.944 1.862 -0.6960 -0.5451 -1.0982 35184TIP3 H262127 4.755 2.808 1.848 -0.1973 -1.3194 2.9181 35185TIP3 OH262128 2.006 3.612 2.243 0.1250 0.0053 -0.0204 35185TIP3 H162129 2.015 3.549 2.172 -1.7169 -1.3905 0.9162 35185TIP3 H262130 2.092 3.612 2.285 0.7289 -0.3948 -1.1978 35186TIP3 OH262131 6.566 2.036 1.988 -0.2200 0.1174 -0.1887 35186TIP3 H162132 6.607 2.116 1.955 0.1539 0.1769 0.4062 35186TIP3 H262133 6.499 2.015 1.923 -2.9890 3.0188 1.4614 35187TIP3 OH262134 4.721 7.336 3.708 -0.2278 0.3260 -0.3992 35187TIP3 H162135 4.640 7.367 3.667 -0.8046 0.3691 0.7287 35187TIP3 H262136 4.753 7.268 3.649 -1.4767 -0.2038 -0.5053 35188TIP3 OH262137 5.793 5.347 9.427 -0.7443 -0.2793 -0.4306 35188TIP3 H162138 5.736 5.376 9.498 0.0297 1.5165 -0.5098 35188TIP3 H262139 5.881 5.346 9.465 -0.4555 -0.3464 -1.0775 35189TIP3 OH262140 5.048 0.467 1.900 -0.3354 0.3875 -0.7857 35189TIP3 H162141 4.977 0.405 1.892 -0.8256 1.1013 -2.1318 35189TIP3 H262142 5.027 0.517 1.979 0.3435 -1.4390 0.6283 35190TIP3 OH262143 0.524 6.742 2.771 0.5509 -0.5346 -0.0453 35190TIP3 H162144 0.581 6.737 2.847 -0.7820 -0.3616 0.9955 35190TIP3 H262145 0.445 6.694 2.796 0.2901 -0.9256 -1.5144 35191TIP3 OH262146 0.040 9.108 1.320 -0.0589 0.3140 -0.1660 35191TIP3 H162147 0.109 9.106 1.253 -0.3728 -2.6649 -0.5266 35191TIP3 H262148 -0.026 9.047 1.288 -1.1381 0.2946 1.9493 35192TIP3 OH262149 6.324 4.410 13.102 0.3679 -0.0123 -0.1141 35192TIP3 H162150 6.229 4.418 13.100 0.3489 -0.0873 0.4944 35192TIP3 H262151 6.342 4.348 13.173 0.9347 0.9294 0.5781 35193TIP3 OH262152 5.521 9.402 3.470 0.3311 0.0770 0.0518 35193TIP3 H162153 5.451 9.456 3.507 -0.7039 -1.8113 1.0375 35193TIP3 H262154 5.485 9.371 3.387 -0.3458 -1.3752 0.8290 35194TIP3 OH262155 3.818 11.021 13.373 0.2664 -0.0669 0.3244 35194TIP3 H162156 3.877 11.084 13.332 -1.8666 1.9773 0.2005 35194TIP3 H262157 3.823 11.042 13.467 -0.2164 0.0959 0.3159 35195TIP3 OH262158 8.225 6.813 1.938 0.3976 -0.4022 -0.2373 35195TIP3 H162159 8.139 6.842 1.968 0.3267 1.5922 -2.1004 35195TIP3 H262160 8.207 6.768 1.855 0.9858 -1.9568 0.4333 35196TIP3 OH262161 7.507 11.166 3.288 -0.3573 -0.4375 0.1905 35196TIP3 H162162 7.450 11.165 3.211 -1.6038 -0.3655 1.0865 35196TIP3 H262163 7.477 11.241 3.339 0.3976 -0.5434 0.7995 35197TIP3 OH262164 1.383 9.734 1.178 -0.4238 0.4776 -0.7884 35197TIP3 H162165 1.374 9.640 1.165 1.9752 0.0602 0.0081 35197TIP3 H262166 1.459 9.758 1.125 0.2249 1.5499 0.5635 35198TIP3 OH262167 9.898 0.095 12.783 -0.3917 0.3029 0.2026 35198TIP3 H162168 9.818 0.147 12.790 -0.0157 1.3262 -2.1589 35198TIP3 H262169 9.870 0.012 12.744 -0.4752 0.1270 0.6292 35199TIP3 OH262170 6.829 0.707 2.989 -0.6634 0.2907 -0.6977 35199TIP3 H162171 6.788 0.753 3.062 -0.8911 0.3394 -0.8559 35199TIP3 H262172 6.843 0.774 2.923 0.0653 0.3587 -0.4796 35200TIP3 OH262173 8.945 1.811 3.493 0.0956 0.1756 -0.1369 35200TIP3 H162174 8.849 1.809 3.490 0.0615 0.0106 0.7507 35200TIP3 H262175 8.972 1.768 3.412 -0.6081 -1.7198 0.5731 35201TIP3 OH262176 3.367 11.477 0.949 0.3808 -0.7048 -0.3759 35201TIP3 H162177 3.369 11.508 1.039 0.7077 0.6254 -0.8087 35201TIP3 H262178 3.409 11.547 0.899 0.5014 -1.5646 -1.5164 35202TIP3 OH262179 5.148 7.513 1.873 0.1081 -0.4862 0.0941 35202TIP3 H162180 5.072 7.564 1.899 1.0770 0.7443 0.6138 35202TIP3 H262181 5.219 7.544 1.929 1.2687 -0.7702 -1.1464 35203TIP3 OH262182 4.640 3.589 3.959 0.2568 -0.0822 -0.2096 35203TIP3 H162183 4.549 3.615 3.945 0.4844 0.1467 -1.3881 35203TIP3 H262184 4.678 3.660 4.010 -0.0650 0.1336 -0.2704 35204TIP3 OH262185 3.535 7.978 2.864 0.2708 -0.2704 -0.0265 35204TIP3 H162186 3.552 8.068 2.891 -0.0101 -0.4231 0.6598 35204TIP3 H262187 3.622 7.939 2.857 0.4544 0.3017 -1.2287 35205TIP3 OH262188 5.610 2.390 12.917 -0.1961 0.0704 -0.1019 35205TIP3 H162189 5.562 2.323 12.867 -0.8254 -0.3562 1.0211 35205TIP3 H262190 5.608 2.357 13.007 2.8543 -0.3122 -0.0831 35206TIP3 OH262191 3.324 2.786 0.024 0.7691 -0.1943 0.2466 35206TIP3 H162192 3.386 2.752 -0.041 1.0180 -0.7277 0.7506 35206TIP3 H262193 3.304 2.710 0.079 -0.3049 -0.0181 0.1203 35207TIP3 OH262194 9.218 0.448 10.482 0.4075 0.3309 -0.3506 35207TIP3 H162195 9.294 0.476 10.431 -0.8519 3.0381 -0.9465 35207TIP3 H262196 9.144 0.490 10.439 -1.1539 -0.3418 1.5468 35208TIP3 OH262197 7.432 3.344 11.384 0.0574 -0.0039 -1.0237 35208TIP3 H162198 7.373 3.419 11.393 0.4466 0.2544 -0.5365 35208TIP3 H262199 7.498 3.358 11.452 -0.4700 -1.3427 -0.2051 35209TIP3 OH262200 2.587 6.880 2.047 -0.4450 0.3263 0.2029 35209TIP3 H162201 2.507 6.885 1.995 0.1882 1.1285 -0.7217 35209TIP3 H262202 2.557 6.891 2.138 -1.3325 1.1121 -0.1620 35210TIP3 OH262203 10.060 3.547 2.069 0.4977 -0.3525 -1.0568 35210TIP3 H162204 10.012 3.512 2.145 1.6074 1.4563 0.5885 35210TIP3 H262205 9.998 3.607 2.027 0.1959 -0.5972 -0.9621 35211TIP3 OH262206 11.248 5.084 5.280 -0.0281 -0.0451 -0.4429 35211TIP3 H162207 11.271 5.176 5.265 0.1284 0.1418 0.8691 35211TIP3 H262208 11.162 5.074 5.239 -0.7305 1.0962 0.6661 35212TIP3 OH262209 3.703 9.894 12.510 0.7305 0.0874 -0.4022 35212TIP3 H162210 3.751 9.910 12.591 0.7650 -2.7853 0.2313 35212TIP3 H262211 3.741 9.814 12.474 -2.7801 -1.8098 -0.3745 35213TIP3 OH262212 8.707 7.362 2.748 0.0492 -1.1242 0.0960 35213TIP3 H162213 8.756 7.359 2.830 2.0885 0.0979 -0.9583 35213TIP3 H262214 8.657 7.443 2.753 -0.7907 -1.6680 0.6128 35214TIP3 OH262215 3.659 6.273 2.372 0.0207 0.3122 -0.5348 35214TIP3 H162216 3.672 6.350 2.316 -0.9300 -0.0045 -1.2127 35214TIP3 H262217 3.639 6.202 2.310 0.6656 -0.4400 0.0920 35215TIP3 OH262218 4.788 10.059 4.063 -0.3005 0.2609 -0.7569 35215TIP3 H162219 4.732 10.126 4.023 -2.0370 -0.7202 -0.0748 35215TIP3 H262220 4.851 10.109 4.114 -0.9891 1.4169 -0.9917 35216TIP3 OH262221 2.435 8.904 2.991 -0.0701 -0.3032 -0.8235 35216TIP3 H162222 2.372 8.966 3.026 0.5322 -0.6812 1.0652 35216TIP3 H262223 2.516 8.954 2.983 0.5738 -0.8856 1.2598 35217TIP3 OH262224 2.057 9.502 11.162 0.3242 0.4645 -0.3512 35217TIP3 H162225 2.057 9.534 11.072 -1.1626 0.8695 -0.2269 35217TIP3 H262226 2.149 9.505 11.188 0.8388 -0.0155 -1.9606 35218TIP3 OH262227 2.001 7.853 12.455 0.0049 -0.1935 0.2094 35218TIP3 H162228 1.954 7.773 12.431 -0.3006 -0.6563 2.2244 35218TIP3 H262229 1.933 7.913 12.485 0.5322 -0.3716 1.8304 35219TIP3 OH262230 10.222 9.640 3.293 -0.1060 0.2860 0.1835 35219TIP3 H162231 10.163 9.713 3.311 -0.7286 0.1488 -1.1712 35219TIP3 H262232 10.287 9.644 3.364 -1.2141 0.9773 1.2098 35220TIP3 OH262233 8.161 7.113 12.964 0.1513 0.5281 -0.1757 35220TIP3 H162234 8.211 7.058 13.025 -0.1016 -0.6181 -0.9609 35220TIP3 H262235 8.070 7.086 12.977 0.1097 0.1392 -1.1603 35221TIP3 OH262236 2.657 2.657 10.643 -0.2815 0.2534 0.2169 35221TIP3 H162237 2.741 2.676 10.600 -0.3114 -1.0502 -0.4624 35221TIP3 H262238 2.665 2.567 10.673 -1.7314 -0.1723 -0.5925 35222TIP3 OH262239 8.442 5.703 2.302 0.1826 0.6566 -0.0864 35222TIP3 H162240 8.467 5.612 2.316 -0.5363 0.4623 -0.0505 35222TIP3 H262241 8.481 5.750 2.376 0.6085 0.3969 -0.1390 35223TIP3 OH262242 4.339 10.691 11.851 0.1315 0.4232 -0.4205 35223TIP3 H162243 4.336 10.747 11.928 1.2189 -0.8385 0.5877 35223TIP3 H262244 4.258 10.639 11.855 0.6861 -0.4032 0.5106 35224TIP3 OH262245 7.727 6.302 4.841 -0.3544 0.6156 0.0881 35224TIP3 H162246 7.702 6.302 4.749 0.2225 0.2989 -0.0734 35224TIP3 H262247 7.734 6.210 4.865 -0.7522 0.6952 0.5214 35225TIP3 OH262248 4.380 7.483 3.864 -0.5717 -0.3133 -0.7690 35225TIP3 H162249 4.387 7.408 3.923 -0.6362 0.1229 -0.1894 35225TIP3 H262250 4.462 7.531 3.878 -2.0398 1.7528 1.7552 35226TIP3 OH262251 2.757 9.440 12.675 -0.2415 -0.3157 0.0915 35226TIP3 H162252 2.832 9.497 12.689 -0.1239 -1.0339 3.0812 35226TIP3 H262253 2.705 9.448 12.755 -2.1444 -1.6186 -0.9206 35227TIP3 OH262254 8.778 9.905 3.651 0.0312 -0.4927 -0.2305 35227TIP3 H162255 8.702 9.871 3.604 0.0875 -0.6132 -0.2337 35227TIP3 H262256 8.853 9.866 3.606 0.1455 0.5482 -0.9935 35228TIP3 OH262257 2.894 5.553 3.105 0.4779 0.3884 -0.3544 35228TIP3 H162258 2.967 5.494 3.124 -0.3555 -0.7930 -0.7129 35228TIP3 H262259 2.819 5.495 3.090 -0.0720 1.4575 -2.0487 35229TIP3 OH262260 3.911 9.062 2.217 0.7802 0.8184 -0.1926 35229TIP3 H162261 3.990 9.109 2.192 1.0088 0.9118 0.6815 35229TIP3 H262262 3.889 9.009 2.140 1.8350 0.5935 -0.3431 35230TIP3 OH262263 7.575 8.501 0.390 0.3074 0.0452 0.3146 35230TIP3 H162264 7.632 8.550 0.449 -0.1292 -1.5079 2.1344 35230TIP3 H262265 7.506 8.466 0.446 -1.2027 0.0017 -1.4454 35231TIP3 OH262266 9.837 2.310 3.396 -0.7805 0.1868 -0.5177 35231TIP3 H162267 9.838 2.216 3.380 0.9285 0.0471 0.2372 35231TIP3 H262268 9.788 2.346 3.322 -0.9044 -1.2248 -1.1560 35232TIP3 OH262269 0.791 2.437 4.865 -0.1525 -0.3140 -0.2619 35232TIP3 H162270 0.859 2.498 4.836 1.0330 -1.9347 -1.0233 35232TIP3 H262271 0.828 2.393 4.941 -1.3943 0.5464 0.9014 35233TIP3 OH262272 6.988 6.641 12.076 0.3494 0.5041 0.4711 35233TIP3 H162273 6.978 6.636 12.171 -0.4552 -0.3651 0.3567 35233TIP3 H262274 6.932 6.571 12.043 0.8540 0.6097 -0.6318 35234TIP3 OH262275 5.881 9.465 1.159 -0.2258 0.0376 0.1004 35234TIP3 H162276 5.923 9.445 1.075 0.0832 0.0519 0.2484 35234TIP3 H262277 5.898 9.387 1.212 -0.0872 0.1866 0.2746 35235TIP3 OH262278 3.783 7.568 13.313 -0.5166 -0.0537 -0.1956 35235TIP3 H162279 3.811 7.659 13.297 1.8314 -0.6318 0.2778 35235TIP3 H262280 3.836 7.516 13.253 -1.1236 -1.2055 0.2452 35236TIP3 OH262281 5.973 0.604 4.846 0.0615 -0.4884 -0.6783 35236TIP3 H162282 5.919 0.553 4.786 1.3306 -0.7661 -1.6275 35236TIP3 H262283 6.062 0.595 4.812 0.5903 0.7217 0.2946 35237TIP3 OH262284 4.288 7.672 0.267 -0.3890 0.1628 0.0759 35237TIP3 H162285 4.269 7.704 0.178 -1.5488 1.2444 0.6793 35237TIP3 H262286 4.206 7.634 0.297 0.7846 -2.9512 -0.3590 35238TIP3 OH262287 11.453 2.248 13.011 -0.4853 0.3601 -0.1221 35238TIP3 H162288 11.403 2.167 13.021 -2.6233 1.0325 -3.5237 35238TIP3 H262289 11.527 2.224 12.955 0.6246 0.2310 1.3517 35239TIP3 OH262290 7.346 9.653 3.946 0.1616 -0.4551 -0.4668 35239TIP3 H162291 7.371 9.576 3.997 -2.5814 -1.3304 -0.2919 35239TIP3 H262292 7.320 9.618 3.861 -0.2162 0.3956 -0.7112 35240TIP3 OH262293 8.328 3.289 1.380 0.3866 0.5360 -1.0322 35240TIP3 H162294 8.314 3.205 1.424 1.1521 0.7937 -0.2700 35240TIP3 H262295 8.251 3.301 1.325 -0.9790 0.5505 0.8087 35241TIP3 OH262296 1.343 6.044 13.024 -0.2371 -0.3327 -0.0183 35241TIP3 H162297 1.331 5.952 13.002 0.1631 -0.2387 -0.6603 35241TIP3 H262298 1.285 6.091 12.964 -0.8251 -0.1941 0.6545 35242TIP3 OH262299 10.409 10.802 13.439 0.4318 0.2046 0.6111 35242TIP3 H162300 10.481 10.838 13.387 0.0366 -1.7883 -1.4972 35242TIP3 H262301 10.356 10.878 13.461 0.6425 1.2162 -1.9704 35243TIP3 OH262302 9.577 8.089 3.124 0.5618 -0.4014 0.1715 35243TIP3 H162303 9.660 8.121 3.159 2.6800 -2.1934 -2.7791 35243TIP3 H262304 9.567 8.133 3.040 -0.1336 -2.0782 -0.6688 35244TIP3 OH262305 8.623 7.687 1.689 -0.2007 -0.0798 0.4034 35244TIP3 H162306 8.674 7.678 1.609 2.0620 -1.1115 1.8384 35244TIP3 H262307 8.565 7.610 1.690 1.9540 -1.7992 1.1232 35245TIP3 OH262308 7.941 11.127 2.779 -0.5441 0.0889 -0.1895 35245TIP3 H162309 7.995 11.151 2.703 -1.8294 -2.1963 -1.9683 35245TIP3 H262310 7.873 11.070 2.743 -1.6415 -0.5450 2.6109 35246TIP3 OH262311 6.178 1.371 4.713 -0.8413 0.2119 -0.0723 35246TIP3 H162312 6.196 1.278 4.727 -2.5647 0.0272 1.2408 35246TIP3 H262313 6.142 1.402 4.796 -2.2379 1.5541 -1.1100 35247TIP3 OH262314 0.212 5.648 13.184 -0.0336 -0.0527 -0.3243 35247TIP3 H162315 0.223 5.717 13.119 0.0700 -0.8514 -1.1840 35247TIP3 H262316 0.126 5.610 13.164 -0.3048 0.1376 0.4513 35248TIP3 OH262317 1.131 3.994 4.294 -0.1769 0.0845 0.5764 35248TIP3 H162318 1.214 4.016 4.252 -0.0072 -0.8048 0.4318 35248TIP3 H262319 1.076 3.961 4.223 -0.8638 1.2046 0.5671 35249TIP3 OH262320 5.284 1.139 1.417 0.1034 0.3309 -0.6089 35249TIP3 H162321 5.355 1.189 1.376 1.6561 -0.4099 1.0406 35249TIP3 H262322 5.321 1.053 1.433 -0.9769 0.0873 0.8139 35250TIP3 OH262323 4.258 5.752 3.936 -0.5469 0.4357 0.3303 35250TIP3 H162324 4.175 5.791 3.963 -0.2589 1.6172 -0.4181 35250TIP3 H262325 4.299 5.723 4.017 -2.0907 -1.0408 0.6383 35251TIP3 OH262326 3.424 9.284 1.827 0.0577 -0.0937 0.0399 35251TIP3 H162327 3.358 9.265 1.893 -0.5557 -0.1822 -0.5837 35251TIP3 H262328 3.507 9.272 1.872 -0.3465 -0.5406 0.6847 35252TIP3 OH262329 8.473 8.172 3.146 -0.0521 -0.7680 -0.5635 35252TIP3 H162330 8.426 8.254 3.159 0.1177 -0.9076 1.1637 35252TIP3 H262331 8.495 8.171 3.053 -1.7703 0.2036 -1.0064 35253TIP3 OH262332 7.729 7.476 2.640 -0.4636 0.5951 0.3856 35253TIP3 H162333 7.794 7.545 2.626 1.7709 -1.5461 -0.5431 35253TIP3 H262334 7.676 7.477 2.560 -0.3471 1.1305 0.3127 35254TIP3 OH262335 6.461 1.470 11.409 -0.2258 0.0762 -0.3795 35254TIP3 H162336 6.390 1.508 11.357 -1.6214 -0.9763 0.6786 35254TIP3 H262337 6.451 1.375 11.397 0.9942 -0.0986 -0.1671 35255TIP3 OH262338 0.146 6.440 4.293 -0.5305 -0.0404 0.1102 35255TIP3 H162339 0.180 6.356 4.324 0.5866 -0.2034 -1.4112 35255TIP3 H262340 0.184 6.505 4.353 -0.4884 -0.5316 0.6203 35256TIP3 OH262341 1.120 6.321 3.040 0.2911 -0.9150 0.4282 35256TIP3 H162342 1.169 6.270 2.976 0.9547 -0.4342 0.5364 35256TIP3 H262343 1.030 6.292 3.031 0.4839 -1.3024 -0.2837 35257TIP3 OH262344 9.975 3.746 4.127 -0.2716 0.5019 0.1528 35257TIP3 H162345 9.909 3.726 4.061 -1.4161 0.1183 1.3689 35257TIP3 H262346 9.925 3.772 4.204 0.9973 -0.0740 1.2069 35258TIP3 OH262347 8.763 5.313 3.381 0.1430 -0.1338 0.1665 35258TIP3 H162348 8.764 5.371 3.457 -1.3827 0.2623 -0.0650 35258TIP3 H262349 8.705 5.241 3.406 0.1619 -0.3444 -0.3764 35259TIP3 OH262350 0.883 8.535 1.806 0.2002 0.2628 0.3301 35259TIP3 H162351 0.957 8.493 1.761 0.4445 -0.0411 0.9877 35259TIP3 H262352 0.918 8.557 1.892 -0.6917 -0.6131 0.9432 35260TIP3 OH262353 7.705 4.121 0.365 -0.4461 0.1994 0.2608 35260TIP3 H162354 7.617 4.158 0.355 -0.1334 0.7658 -0.4161 35260TIP3 H262355 7.724 4.079 0.281 -0.7432 -1.4428 0.9652 35261TIP3 OH262356 10.155 4.974 3.753 -0.1979 0.1306 0.2138 35261TIP3 H162357 10.089 4.978 3.823 1.3816 1.8262 1.7284 35261TIP3 H262358 10.107 4.943 3.676 -2.8647 1.6292 1.1326 35262TIP3 OH262359 6.304 10.208 2.438 0.1003 0.1382 -0.2810 35262TIP3 H162360 6.378 10.231 2.382 -0.1149 0.1066 -0.5830 35262TIP3 H262361 6.230 10.201 2.378 -0.3580 1.1361 0.1350 35263TIP3 OH262362 11.099 11.112 13.392 -0.5443 0.0453 -0.3636 35263TIP3 H162363 11.091 11.180 13.458 1.3996 -1.0358 1.0975 35263TIP3 H262364 11.128 11.035 13.441 1.2137 -0.7419 -2.4818 35264TIP3 OH262365 10.552 3.837 3.973 0.3295 -0.3803 0.2872 35264TIP3 H162366 10.459 3.813 3.984 -0.2782 0.6367 -1.9740 35264TIP3 H262367 10.594 3.756 3.943 -0.3715 -0.3006 -1.0086 35265TIP3 OH262368 1.976 5.534 0.990 -0.1419 -0.3764 -0.5319 35265TIP3 H162369 1.980 5.555 1.083 -0.4716 0.9974 -0.8053 35265TIP3 H262370 2.067 5.521 0.965 0.0587 0.3721 -0.2400 35266TIP3 OH262371 2.466 5.285 1.650 0.2334 -0.0341 -0.1137 35266TIP3 H162372 2.436 5.207 1.695 1.3060 0.4446 1.5502 35266TIP3 H262373 2.396 5.307 1.588 -0.4858 -1.7508 0.0550 35267TIP3 OH262374 6.546 4.190 4.236 0.1627 -0.2217 0.2780 35267TIP3 H162375 6.485 4.191 4.310 -2.8464 -0.2172 -2.0243 35267TIP3 H262376 6.572 4.282 4.226 -0.4012 -0.0229 0.5749 35268TIP3 OH262377 9.639 3.819 12.818 -0.5211 -0.0864 0.3566 35268TIP3 H162378 9.635 3.851 12.728 -0.9099 -2.1294 -0.4009 35268TIP3 H262379 9.559 3.768 12.829 -0.5939 0.3137 1.9554 35269TIP3 OH262380 3.203 5.569 2.798 0.1825 -0.0518 0.7977 35269TIP3 H162381 3.266 5.641 2.805 -2.2567 2.4267 -0.7661 35269TIP3 H262382 3.205 5.543 2.706 0.3948 -1.4697 1.1676 35270TIP3 OH262383 2.916 6.018 5.439 0.2255 -0.1290 0.1047 35270TIP3 H162384 2.956 6.098 5.404 -0.4285 -0.0493 -0.4704 35270TIP3 H262385 2.840 6.048 5.488 -0.5105 -0.4392 -0.8075 35271TIP3 OH262386 5.119 1.167 4.158 -0.6333 0.5114 0.5340 35271TIP3 H162387 5.172 1.230 4.109 -0.3662 0.6542 1.0016 35271TIP3 H262388 5.033 1.210 4.166 -0.5297 0.7085 0.6199 35272TIP3 OH262389 6.852 10.825 1.451 0.3409 -0.3428 -0.1596 35272TIP3 H162390 6.791 10.879 1.501 -1.2357 -0.3527 -1.9570 35272TIP3 H262391 6.821 10.735 1.464 0.9041 -0.4954 0.1369 35273TIP3 OH262392 8.143 8.296 8.799 -0.4700 0.0761 0.3745 35273TIP3 H162393 8.109 8.334 8.718 -0.7581 -0.1723 0.3739 35273TIP3 H262394 8.133 8.201 8.786 -1.9783 0.0645 1.3088 35274TIP3 OH262395 6.804 10.044 13.493 0.1278 -0.0974 0.5279 35274TIP3 H162396 6.755 10.047 13.411 0.8291 1.6387 0.1106 35274TIP3 H262397 6.876 9.984 13.476 -1.5051 -2.2880 0.9888 35275TIP3 OH262398 6.553 4.745 3.104 0.3694 0.4267 -0.2020 35275TIP3 H162399 6.632 4.748 3.158 0.9231 -0.8770 -0.8892 35275TIP3 H262400 6.564 4.816 3.041 0.3691 1.0755 0.5199 35276TIP3 OH262401 5.028 4.123 3.726 -0.0904 0.0556 0.0695 35276TIP3 H162402 5.081 4.074 3.664 0.2095 0.0872 0.3000 35276TIP3 H262403 5.089 4.185 3.767 -0.9217 2.4841 -2.0860 35277TIP3 OH262404 7.070 5.818 3.409 -0.1830 -0.0445 0.0344 35277TIP3 H162405 7.057 5.799 3.502 -1.1067 0.2594 -0.0224 35277TIP3 H262406 7.111 5.905 3.409 -2.0394 0.8927 0.1404 35278TIP3 OH262407 1.754 10.218 1.411 -0.1743 -0.2370 0.1537 35278TIP3 H162408 1.847 10.206 1.430 -0.0086 -0.4980 -0.7744 35278TIP3 H262409 1.732 10.146 1.352 -0.9913 -0.2223 0.4247 35279TIP3 OH262410 5.085 3.892 3.571 -0.2580 -0.4469 -0.1235 35279TIP3 H162411 5.105 3.821 3.510 -0.5833 -2.3270 1.8351 35279TIP3 H262412 5.154 3.888 3.637 -0.7435 0.5330 0.4836 35280TIP3 OH262413 7.029 6.717 1.079 0.1902 -0.6269 0.0305 35280TIP3 H162414 7.091 6.772 1.031 0.1802 0.2328 0.9621 35280TIP3 H262415 7.065 6.629 1.073 -0.6441 -0.8666 -2.8955 35281TIP3 OH262416 1.099 8.057 3.365 -0.3030 0.0564 0.3017 35281TIP3 H162417 1.095 8.153 3.365 -1.8317 0.0594 2.4321 35281TIP3 H262418 1.062 8.032 3.450 -0.1929 -2.4404 -0.3299 35282TIP3 OH262419 6.726 10.048 9.316 0.0145 0.0912 -0.4843 35282TIP3 H162420 6.647 10.051 9.262 0.6493 0.4086 -1.4146 35282TIP3 H262421 6.763 9.962 9.300 1.7788 1.1953 -2.9143 35283TIP3 OH262422 10.092 8.102 1.419 -0.0572 -0.1889 0.5497 35283TIP3 H162423 10.000 8.081 1.437 -0.0655 -0.6181 0.0377 35283TIP3 H262424 10.091 8.195 1.396 -0.6561 -0.5965 -1.2591 35284TIP3 OH262425 3.570 2.987 4.877 -0.2170 0.0234 0.2704 35284TIP3 H162426 3.636 2.962 4.812 0.0623 0.1347 0.5090 35284TIP3 H262427 3.523 3.060 4.836 -0.2090 -0.0750 0.0858 35285TIP3 OH262428 6.804 9.202 2.901 0.2920 1.0422 -0.0888 35285TIP3 H162429 6.710 9.190 2.886 0.2146 1.0191 0.4186 35285TIP3 H262430 6.836 9.240 2.819 -0.0103 0.2922 -0.5625 35286TIP3 OH262431 7.004 2.258 3.892 0.2508 0.1167 0.4340 35286TIP3 H162432 6.978 2.181 3.941 2.2601 -0.8152 0.1612 35286TIP3 H262433 7.026 2.323 3.959 -0.7426 0.2125 0.6755 35287TIP3 OH262434 11.024 7.829 1.993 1.0282 -0.0863 -0.7933 35287TIP3 H162435 11.015 7.739 2.026 1.0873 0.2455 0.1384 35287TIP3 H262436 11.089 7.822 1.924 -0.3039 -1.0906 -2.0244 35288TIP3 OH262437 9.660 1.279 2.037 0.0929 0.1624 0.2478 35288TIP3 H162438 9.631 1.198 1.995 1.3315 -0.2896 0.2499 35288TIP3 H262439 9.685 1.336 1.964 0.8635 -0.0935 0.3079 35289TIP3 OH262440 7.148 1.276 2.264 -0.5114 0.0756 -0.0107 35289TIP3 H162441 7.194 1.349 2.305 -0.0591 -0.1311 -0.1543 35289TIP3 H262442 7.188 1.266 2.178 0.9875 -1.7809 0.8401 35290TIP3 OH262443 8.180 1.580 1.035 -0.3284 -0.0162 0.2905 35290TIP3 H162444 8.143 1.602 1.120 -1.4548 0.1156 -0.2049 35290TIP3 H262445 8.238 1.652 1.013 -0.4966 0.2379 0.6882 35291TIP3 OH262446 9.323 3.792 12.447 -0.1576 0.3515 0.2725 35291TIP3 H162447 9.300 3.784 12.540 -1.4577 0.6622 -0.0091 35291TIP3 H262448 9.257 3.740 12.401 -0.3370 1.2886 -0.5658 35292TIP3 OH262449 9.135 9.565 10.231 -0.0567 -0.3179 -0.1752 35292TIP3 H162450 9.155 9.646 10.184 0.8711 -0.5248 -0.1380 35292TIP3 H262451 9.086 9.595 10.308 -2.8096 -0.0790 -1.8769 35293TIP3 OH262452 1.139 3.714 11.663 -0.2196 -0.1238 -0.0267 35293TIP3 H162453 1.228 3.682 11.649 -0.1133 1.1088 -2.9534 35293TIP3 H262454 1.085 3.635 11.666 0.7313 -0.8012 -0.3786 35294TIP3 OH262455 8.263 7.586 0.865 -0.4059 0.2210 0.0996 35294TIP3 H162456 8.252 7.681 0.878 -1.0587 0.0047 1.3166 35294TIP3 H262457 8.178 7.549 0.891 -0.8534 -0.5662 -2.2675 35295TIP3 OH262458 4.186 1.429 0.517 -0.1001 0.4312 0.3740 35295TIP3 H162459 4.226 1.388 0.594 -0.5052 1.0004 0.8918 35295TIP3 H262460 4.169 1.355 0.458 0.8560 0.0701 0.5210 35296TIP3 OH262461 1.159 6.893 1.255 -0.4050 0.0881 -0.1527 35296TIP3 H162462 1.145 6.927 1.344 1.0100 -0.4237 0.2838 35296TIP3 H262463 1.165 6.798 1.266 2.1647 0.1566 -0.4121 35297TIP3 OH262464 11.614 6.994 1.680 0.4969 0.3507 0.0620 35297TIP3 H162465 11.569 6.917 1.645 1.3089 -0.9729 1.7763 35297TIP3 H262466 11.692 6.959 1.723 0.8060 2.1229 1.0475 35298TIP3 OH262467 1.215 9.701 11.611 -0.2821 -0.5415 -0.4110 35298TIP3 H162468 1.244 9.791 11.625 -0.5337 -0.6720 1.2352 35298TIP3 H262469 1.164 9.704 11.530 -1.1516 1.0197 0.1602 35299TIP3 OH262470 10.404 4.906 3.505 -0.4159 -0.2628 0.0327 35299TIP3 H162471 10.476 4.899 3.443 -0.8601 0.3538 -0.5673 35299TIP3 H262472 10.406 4.823 3.554 -0.2081 -0.8560 -0.9568 35300TIP3 OH262473 11.447 2.463 11.887 -0.3467 -0.3998 -0.2399 35300TIP3 H162474 11.382 2.443 11.954 -1.4130 -0.8608 -1.3695 35300TIP3 H262475 11.395 2.481 11.808 0.8313 0.8486 -0.7720 35301TIP3 OH262476 8.764 8.786 8.872 0.0259 0.4771 0.2147 35301TIP3 H162477 8.836 8.731 8.842 -0.2582 -0.3509 0.9808 35301TIP3 H262478 8.738 8.836 8.796 -1.9259 -2.8600 -1.5443 35302TIP3 OH262479 2.953 8.449 3.767 0.4019 0.1074 -0.1736 35302TIP3 H162480 2.980 8.428 3.857 -0.9006 1.1744 0.5002 35302TIP3 H262481 3.013 8.519 3.740 3.2742 -2.6585 -1.6034 35303TIP3 OH262482 2.728 8.957 0.921 0.0907 -0.6768 -0.0010 35303TIP3 H162483 2.714 8.871 0.881 -0.2712 0.0642 -1.5736 35303TIP3 H262484 2.665 8.962 0.993 -0.0389 -1.6369 -0.0446 35304TIP3 OH262485 4.456 6.015 12.213 -0.0547 0.1226 -0.6135 35304TIP3 H162486 4.544 6.045 12.187 -0.6063 1.4355 -1.0510 35304TIP3 H262487 4.412 6.095 12.242 -0.6510 -0.7509 0.9783 35305TIP3 OH262488 2.107 6.852 0.761 -1.1699 -0.1258 0.5379 35305TIP3 H162489 2.130 6.891 0.845 -0.8268 -0.9017 0.8107 35305TIP3 H262490 2.041 6.912 0.725 -0.7283 0.6487 0.9825 35306TIP3 OH262491 0.448 1.920 10.353 0.2169 0.6868 -0.9327 35306TIP3 H162492 0.408 1.916 10.440 -1.3654 -3.4210 -1.6382 35306TIP3 H262493 0.437 2.011 10.326 -0.3439 1.8222 2.6083 35307TIP3 OH262494 2.226 10.600 1.591 -0.3662 0.4613 0.3531 35307TIP3 H162495 2.271 10.679 1.621 1.7043 0.5632 -2.5812 35307TIP3 H262496 2.271 10.528 1.636 1.4072 0.7068 -0.9193 35308TIP3 OH262497 11.116 0.430 2.265 0.6324 -0.0004 -0.0342 35308TIP3 H162498 11.096 0.389 2.181 2.3640 -1.2570 0.1057 35308TIP3 H262499 11.189 0.488 2.246 1.4084 -0.7161 0.6723 35309TIP3 OH262500 11.352 4.057 4.195 0.5805 0.3615 0.4171 35309TIP3 H162501 11.304 3.991 4.145 1.0140 -0.1580 0.6808 35309TIP3 H262502 11.322 4.045 4.285 1.4929 -0.2404 0.6549 35310TIP3 OH262503 6.031 3.738 2.653 -0.3911 0.4089 -0.1632 35310TIP3 H162504 5.988 3.816 2.686 1.5966 1.1366 0.8397 35310TIP3 H262505 6.021 3.673 2.723 -1.5171 -0.0882 -0.7497 35311TIP3 OH262506 9.788 9.767 11.890 0.0351 -0.4823 -0.8441 35311TIP3 H162507 9.717 9.710 11.859 -1.0824 1.0743 -1.3344 35311TIP3 H262508 9.787 9.758 11.985 -0.4894 -0.8866 -0.8826 35312TIP3 OH262509 4.216 6.542 2.445 0.1014 1.3161 0.2118 35312TIP3 H162510 4.264 6.619 2.413 0.7636 0.5975 -0.5707 35312TIP3 H262511 4.277 6.469 2.432 -1.5288 0.2069 -1.7483 35313TIP3 OH262512 7.143 0.932 13.515 -0.5211 -0.3592 0.1728 35313TIP3 H162513 7.210 0.991 13.481 -0.0412 0.3898 2.2618 35313TIP3 H262514 7.076 0.929 13.447 0.4912 0.8234 -0.9226 35314TIP3 OH262515 11.042 1.511 1.347 -0.3881 0.0747 0.0892 35314TIP3 H162516 11.076 1.430 1.309 -0.4523 0.9642 -2.0111 35314TIP3 H262517 10.950 1.513 1.321 0.0060 1.5872 -1.4357 35315TIP3 OH262518 2.077 10.544 10.548 0.0227 0.2736 -0.6644 35315TIP3 H162519 2.132 10.622 10.537 -0.9701 0.9850 -0.7082 35315TIP3 H262520 2.066 10.510 10.459 -0.7888 0.9669 -0.8353 35316TIP3 OH262521 10.078 7.584 12.677 -0.3351 0.5057 0.3114 35316TIP3 H162522 10.083 7.501 12.630 -0.6386 0.8501 -0.3368 35316TIP3 H262523 10.168 7.618 12.674 -0.3688 0.5655 -0.0969 35317TIP3 OH262524 5.467 7.171 1.757 -0.2595 -0.1401 -0.1074 35317TIP3 H162525 5.540 7.220 1.795 -1.5540 2.3362 -0.5735 35317TIP3 H262526 5.502 7.133 1.677 0.6156 0.8158 -0.2049 35318TIP3 OH262527 4.690 5.782 0.517 0.0818 0.0110 0.3385 35318TIP3 H162528 4.716 5.693 0.495 -0.8106 0.5153 -3.2890 35318TIP3 H262529 4.750 5.838 0.468 -2.5184 1.2578 -1.6861 35319TIP3 OH262530 5.136 10.035 4.432 -0.1521 0.5723 0.4337 35319TIP3 H162531 5.194 10.044 4.356 -0.4935 2.3677 0.3366 35319TIP3 H262532 5.072 10.106 4.421 -0.5166 0.5313 2.1264 35320TIP3 OH262533 0.105 2.816 3.810 -0.6799 -0.2743 0.5773 35320TIP3 H162534 0.105 2.758 3.734 -0.9467 0.7164 -0.2029 35320TIP3 H262535 0.172 2.779 3.868 -1.1744 -1.6195 0.3319 35321TIP3 OH262536 4.582 9.533 13.472 -0.4639 -0.5713 0.6942 35321TIP3 H162537 4.661 9.516 13.522 0.6510 -0.7053 -1.0432 35321TIP3 H262538 4.550 9.617 13.505 0.8424 -0.1191 0.8568 35322TIP3 OH262539 5.328 2.180 4.415 -0.4332 -0.2368 0.0419 35322TIP3 H162540 5.283 2.144 4.491 -0.0553 0.5724 0.6647 35322TIP3 H262541 5.406 2.125 4.405 -1.4106 -1.5152 -0.9182 35323TIP3 OH262542 1.817 3.148 0.171 0.4643 0.1358 -0.0009 35323TIP3 H162543 1.807 3.237 0.136 1.3143 0.8802 1.5378 35323TIP3 H262544 1.847 3.096 0.096 -0.8299 0.9504 -1.1209 35324TIP3 OH262545 8.475 4.545 4.652 0.2395 -0.0401 -0.2612 35324TIP3 H162546 8.469 4.451 4.669 -1.1833 0.0095 -0.4429 35324TIP3 H262547 8.550 4.573 4.705 -0.6205 -0.8938 1.5051 35325TIP3 OH262548 3.798 2.992 1.044 0.3355 -0.1080 -0.0657 35325TIP3 H162549 3.799 2.996 1.139 -2.4238 2.4177 -0.0117 35325TIP3 H262550 3.874 3.045 1.017 -0.1937 1.1129 0.7710 35326TIP3 OH262551 5.884 8.184 1.482 0.0773 -0.1753 -0.2894 35326TIP3 H162552 5.949 8.253 1.491 0.0037 -0.0297 -0.8996 35326TIP3 H262553 5.884 8.161 1.389 -0.0798 -0.8188 -0.1390 35327TIP3 OH262554 9.609 4.349 1.812 -0.4975 -0.3005 0.1304 35327TIP3 H162555 9.647 4.338 1.900 -0.7585 0.9634 0.4178 35327TIP3 H262556 9.659 4.421 1.773 0.3510 -1.5619 -1.1984 35328TIP3 OH262557 7.845 6.628 2.559 -0.1747 0.3607 -0.2145 35328TIP3 H162558 7.877 6.679 2.484 -0.0253 -0.0680 -0.4447 35328TIP3 H262559 7.750 6.621 2.543 -0.5367 2.2262 0.8288 35329TIP3 OH262560 0.881 1.081 9.744 -0.3336 0.7500 -0.1732 35329TIP3 H162561 0.859 1.036 9.662 -0.1608 -1.1054 0.7545 35329TIP3 H262562 0.844 1.168 9.734 -0.8479 0.3627 -1.9799 35330TIP3 OH262563 0.498 5.921 3.284 -0.2201 -0.3211 0.1559 35330TIP3 H162564 0.574 5.978 3.281 -0.0424 -0.4409 1.6244 35330TIP3 H262565 0.469 5.914 3.193 0.7073 0.8093 -0.2425 35331TIP3 OH262566 6.564 8.531 5.368 -0.3265 -0.3402 -1.1277 35331TIP3 H162567 6.574 8.446 5.324 2.0996 -0.7448 0.0393 35331TIP3 H262568 6.619 8.590 5.318 -1.2436 0.3476 -1.3506 35332TIP3 OH262569 2.900 0.606 0.870 -0.1545 0.1507 0.6268 35332TIP3 H162570 2.874 0.685 0.918 0.7193 0.8409 -0.0071 35332TIP3 H262571 2.820 0.578 0.825 -0.7428 0.0393 1.7078 35333TIP3 OH262572 2.462 9.242 2.646 0.0737 -0.4823 -0.3943 35333TIP3 H162573 2.440 9.258 2.738 1.5594 1.0842 -0.2645 35333TIP3 H262574 2.539 9.185 2.650 -0.4601 -1.2278 -0.6983 35334TIP3 OH262575 11.235 4.026 1.079 -0.2291 0.4028 0.0613 35334TIP3 H162576 11.200 3.968 1.012 -0.3060 0.9326 -0.3571 35334TIP3 H262577 11.265 3.966 1.148 -2.4611 -0.0508 0.7224 35335TIP3 OH262578 9.945 4.213 12.222 0.0436 -0.3641 0.0073 35335TIP3 H162579 9.936 4.308 12.210 1.3707 -0.1994 0.1846 35335TIP3 H262580 9.978 4.182 12.137 -1.5839 -0.8685 -0.4734 35336TIP3 OH262581 8.528 6.002 1.468 1.0588 -0.3225 0.0553 35336TIP3 H162582 8.503 6.067 1.402 -1.4081 -1.0851 0.1373 35336TIP3 H262583 8.536 5.920 1.419 -2.8376 -1.3403 0.8147 35337TIP3 OH262584 4.008 6.521 0.466 0.0396 0.3719 -0.3385 35337TIP3 H162585 4.011 6.613 0.439 1.0978 0.3308 -0.3941 35337TIP3 H262586 4.080 6.511 0.528 -0.3268 -0.3258 -0.0063 35338TIP3 OH262587 6.839 10.744 1.927 0.0905 -0.2270 -0.1627 35338TIP3 H162588 6.749 10.774 1.933 0.5323 1.2053 -0.3697 35338TIP3 H262589 6.833 10.657 1.888 -1.1877 -0.1176 -0.2369 35339TIP3 OH262590 6.923 1.235 3.332 0.0243 0.5279 -0.8686 35339TIP3 H162591 6.860 1.268 3.268 -0.5079 1.8923 0.2905 35339TIP3 H262592 6.889 1.265 3.417 0.4008 -1.6596 0.1473 35340TIP3 OH262593 10.971 2.190 4.151 0.3098 0.1371 0.3574 35340TIP3 H162594 11.050 2.225 4.111 0.6341 0.2190 1.0711 35340TIP3 H262595 10.941 2.258 4.211 -0.0930 -0.0479 0.3745 35341TIP3 OH262596 10.137 5.364 3.878 0.6822 -0.5724 -0.2475 35341TIP3 H162597 10.113 5.450 3.843 -0.8199 -0.8396 0.0694 35341TIP3 H262598 10.070 5.305 3.844 2.8211 -2.0710 -2.1844 35342TIP3 OH262599 0.587 10.569 4.019 0.2679 0.4591 -0.9592 35342TIP3 H162600 0.645 10.522 4.079 0.6353 0.7925 -1.0560 35342TIP3 H262601 0.581 10.512 3.942 -0.0224 0.1386 -0.7023 35343TIP3 OH262602 10.127 2.905 11.580 -0.1606 0.0983 0.1377 35343TIP3 H162603 10.149 2.959 11.655 1.1804 -0.5484 0.2291 35343TIP3 H262604 10.200 2.844 11.571 -0.5468 -0.1926 -1.3602 35344TIP3 OH262605 11.025 4.900 2.804 -0.4722 -0.5893 -0.0511 35344TIP3 H162606 11.016 4.969 2.738 2.7962 0.7450 0.7316 35344TIP3 H262607 11.118 4.882 2.807 -0.8541 -2.6789 2.2209 35345TIP3 OH262608 0.138 9.583 5.134 -0.0349 -0.4575 0.1217 35345TIP3 H162609 0.097 9.668 5.151 1.2842 0.2412 -0.0404 35345TIP3 H262610 0.197 9.599 5.060 0.2764 -1.5083 0.1202 35346TIP3 OH262611 8.186 4.043 11.710 -0.4058 0.1897 -0.6588 35346TIP3 H162612 8.221 3.960 11.678 -0.6067 -0.0294 -0.3095 35346TIP3 H262613 8.258 4.105 11.696 -0.7943 0.3050 -2.3709 35347TIP3 OH262614 0.736 2.945 0.475 -0.3038 0.0134 -0.0103 35347TIP3 H162615 0.715 2.878 0.541 0.0836 0.1380 0.2448 35347TIP3 H262616 0.651 2.978 0.447 -0.5102 -0.6753 -0.2368 35348TIP3 OH262617 6.732 8.408 2.165 -0.5015 -0.7533 0.2078 35348TIP3 H162618 6.727 8.327 2.216 1.0410 -0.4233 0.9108 35348TIP3 H262619 6.825 8.426 2.156 -0.8072 0.8279 -0.1475 35349TIP3 OH262620 0.876 5.387 1.932 -0.3845 -0.8989 0.2554 35349TIP3 H162621 0.844 5.469 1.968 0.4202 -0.7729 0.7080 35349TIP3 H262622 0.853 5.391 1.839 2.6356 1.4326 -0.5748 35350TIP3 OH262623 4.456 6.640 12.963 0.6631 0.5820 -0.9874 35350TIP3 H162624 4.475 6.716 13.017 1.5350 0.3400 -0.9235 35350TIP3 H262625 4.539 6.591 12.962 -0.7725 -2.2252 1.8687 35351TIP3 OH262626 2.255 4.259 4.815 -0.0378 1.2355 -0.8460 35351TIP3 H162627 2.274 4.241 4.907 -1.8609 -0.8719 -0.7945 35351TIP3 H262628 2.265 4.354 4.807 0.6443 1.4226 1.3852 35352TIP3 OH262629 9.394 3.106 10.612 -0.7869 0.4745 -0.0677 35352TIP3 H162630 9.348 3.038 10.661 2.2046 -2.4199 -0.8995 35352TIP3 H262631 9.374 3.087 10.520 1.0443 -0.1742 -0.3806 35353TIP3 OH262632 7.935 11.149 12.728 0.1461 -0.4919 -0.1363 35353TIP3 H162633 7.967 11.172 12.640 -1.2945 -0.5971 -0.7178 35353TIP3 H262634 7.843 11.177 12.727 -0.2553 -1.7155 0.8787 35354TIP3 OH262635 9.584 4.040 0.673 0.4783 -0.4119 0.8150 35354TIP3 H162636 9.679 4.050 0.661 0.6344 -2.1078 0.2613 35354TIP3 H262637 9.551 4.019 0.586 -0.7976 2.3781 0.5469 35355TIP3 OH262638 11.450 5.993 9.530 0.0999 -0.6502 -0.5611 35355TIP3 H162639 11.543 6.012 9.541 0.3211 -0.5297 -2.3642 35355TIP3 H262640 11.419 5.973 9.618 1.7479 -0.3301 0.1234 35356TIP3 OH262641 11.021 7.602 12.497 0.5077 1.1669 -0.8467 35356TIP3 H162642 11.102 7.550 12.497 -0.6116 -0.6759 -0.3035 35356TIP3 H262643 11.047 7.686 12.460 2.3475 0.0879 -2.1972 35357TIP3 OH262644 6.730 5.493 2.714 0.3882 -0.1864 -0.5066 35357TIP3 H162645 6.638 5.505 2.693 0.4556 0.8012 -0.3097 35357TIP3 H262646 6.773 5.482 2.629 0.1566 -0.1354 -0.6312 35358TIP3 OH262647 6.711 6.692 9.659 0.0618 0.2127 0.0125 35358TIP3 H162648 6.748 6.762 9.713 -0.7351 1.6381 -1.1897 35358TIP3 H262649 6.747 6.611 9.695 2.9702 1.3749 -0.0152 35359TIP3 OH262650 9.082 2.861 2.101 -0.6228 0.1938 -0.2364 35359TIP3 H162651 9.113 2.824 2.184 0.0773 1.1920 -0.0444 35359TIP3 H262652 9.155 2.848 2.041 -1.5345 -1.5679 -1.0517 35360TIP3 OH262653 2.101 5.896 8.991 0.3582 -0.6900 0.6603 35360TIP3 H162654 2.048 5.976 8.991 0.0308 -0.8829 2.1030 35360TIP3 H262655 2.071 5.847 8.915 -0.9463 -0.4091 0.9793 35361TIP3 OH262656 3.465 4.271 9.381 -0.1946 -0.6021 -0.1525 35361TIP3 H162657 3.484 4.361 9.357 -0.2323 0.0311 2.0306 35361TIP3 H262658 3.531 4.248 9.447 -3.6247 -0.0023 3.9090 35362TIP3 OH262659 9.513 6.448 3.364 -0.0764 -0.2714 0.1155 35362TIP3 H162660 9.502 6.543 3.372 -3.0989 -0.5599 0.8734 35362TIP3 H262661 9.476 6.427 3.278 0.7969 -0.7447 -0.1493 35363TIP3 OH262662 9.254 9.834 3.426 -0.2645 -0.4844 0.2348 35363TIP3 H162663 9.291 9.804 3.344 -1.4853 -1.8165 0.1454 35363TIP3 H262664 9.279 9.767 3.490 -0.6693 -0.2833 0.6108 35364TIP3 OH262665 1.365 8.341 2.968 -0.1272 0.1931 0.0300 35364TIP3 H162666 1.410 8.262 3.000 -0.7883 0.0628 0.6476 35364TIP3 H262667 1.430 8.411 2.977 0.8317 -0.4387 -1.4805 35365TIP3 OH262668 1.044 8.331 5.332 0.2861 0.1775 0.2863 35365TIP3 H162669 1.055 8.379 5.250 0.5701 1.5007 1.0825 35365TIP3 H262670 1.101 8.255 5.322 1.1309 0.8671 -0.3288 35366TIP3 OH262671 0.504 3.255 3.706 -0.6466 -0.4678 -0.3958 35366TIP3 H162672 0.417 3.274 3.741 -0.7350 -1.3587 -0.1222 35366TIP3 H262673 0.491 3.178 3.650 -0.0423 -0.5804 -0.3845 35367TIP3 OH262674 5.498 11.281 11.225 -0.1611 0.7262 -0.0253 35367TIP3 H162675 5.443 11.271 11.304 0.7040 -1.0774 0.4012 35367TIP3 H262676 5.520 11.374 11.223 1.2672 0.5532 2.9096 35368TIP3 OH262677 4.852 8.521 1.291 -0.4465 -0.0829 -0.3078 35368TIP3 H162678 4.910 8.491 1.361 -0.4123 0.1202 -0.2488 35368TIP3 H262679 4.866 8.458 1.220 -0.9400 -0.6472 0.0894 35369TIP3 OH262680 6.578 3.911 2.844 -0.2886 0.3040 -0.5324 35369TIP3 H162681 6.589 3.966 2.767 2.0090 0.9524 0.1873 35369TIP3 H262682 6.634 3.835 2.829 -0.3717 0.0911 0.1739 35370TIP3 OH262683 7.793 7.531 3.525 -0.0537 0.1491 0.5741 35370TIP3 H162684 7.768 7.554 3.615 -0.5213 0.8775 0.2666 35370TIP3 H262685 7.720 7.477 3.493 0.6635 -1.1200 1.0193 35371TIP3 OH262686 7.320 5.311 1.063 0.4270 0.4486 -0.5505 35371TIP3 H162687 7.374 5.319 0.985 2.2972 -0.0858 0.6209 35371TIP3 H262688 7.366 5.362 1.130 -0.2022 -0.4850 0.6394 35372TIP3 OH262689 4.380 3.264 4.238 0.0996 0.0835 0.3395 35372TIP3 H162690 4.406 3.338 4.182 0.1560 0.1409 0.4417 35372TIP3 H262691 4.426 3.189 4.200 1.3273 0.3814 1.1982 35373TIP3 OH262692 2.962 8.081 3.210 0.2940 -0.3922 -0.0259 35373TIP3 H162693 2.986 8.025 3.136 1.9462 0.1610 0.0573 35373TIP3 H262694 2.990 8.032 3.288 -1.0458 -0.7797 0.2446 35374TIP3 OH262695 10.311 11.394 10.642 -0.4581 -0.8291 -0.8681 35374TIP3 H162696 10.253 11.388 10.567 0.0954 0.9450 -1.4734 35374TIP3 H262697 10.268 11.456 10.701 -0.3333 -1.3491 -0.2130 35375TIP3 OH262698 3.052 0.142 2.036 0.4517 0.5437 -0.2906 35375TIP3 H162699 2.958 0.128 2.029 0.3217 1.7141 -1.3684 35375TIP3 H262700 3.075 0.113 2.124 -0.7784 -0.4451 -0.2781 35376TIP3 OH262701 7.385 5.714 10.646 -0.0444 -0.4973 0.0014 35376TIP3 H162702 7.324 5.645 10.673 -0.2143 0.1160 1.2490 35376TIP3 H262703 7.471 5.671 10.649 -0.1817 -0.7520 0.4688 35377TIP3 OH262704 8.104 5.417 9.915 0.6240 0.1407 0.0642 35377TIP3 H162705 8.062 5.383 9.994 -0.3615 1.1788 -0.0005 35377TIP3 H262706 8.195 5.388 9.923 0.0359 -1.7545 0.4304 35378TIP3 OH262707 9.142 11.255 2.366 -0.0248 0.4486 0.0409 35378TIP3 H162708 9.070 11.301 2.409 1.0946 0.4777 2.0306 35378TIP3 H262709 9.194 11.323 2.326 -0.5641 0.5105 -0.5737 35379TIP3 OH262710 6.450 10.415 0.646 0.3441 0.7931 0.1174 35379TIP3 H162711 6.391 10.382 0.578 1.2349 -0.0802 -0.2572 35379TIP3 H262712 6.404 10.397 0.728 1.4489 -3.0263 0.0653 35380TIP3 OH262713 6.331 6.091 3.974 0.2379 0.0123 -0.4345 35380TIP3 H162714 6.301 6.057 4.059 0.1275 -1.4460 -1.0322 35380TIP3 H262715 6.268 6.057 3.911 -0.3408 2.0141 -1.0145 35381TIP3 OH262716 9.172 5.609 1.743 -0.0421 0.1442 -0.5658 35381TIP3 H162717 9.165 5.703 1.763 0.6723 -0.1532 1.2546 35381TIP3 H262718 9.257 5.600 1.700 -0.1970 0.3596 -0.9174 35382TIP3 OH262719 3.244 6.978 3.655 0.0643 -0.0123 0.0444 35382TIP3 H162720 3.304 6.943 3.720 0.0234 -0.8050 -0.3330 35382TIP3 H262721 3.275 7.067 3.637 0.9312 -0.3050 0.0835 35383TIP3 OH262722 8.707 8.227 2.233 0.1450 -0.2597 -0.3495 35383TIP3 H162723 8.792 8.269 2.244 -0.8211 1.5888 0.4235 35383TIP3 H262724 8.701 8.165 2.306 0.8271 -0.3817 -0.3998 35384TIP3 OH262725 3.017 8.882 3.546 0.0071 -0.3208 -0.1992 35384TIP3 H162726 2.950 8.922 3.602 -0.8891 0.5589 -1.8389 35384TIP3 H262727 3.073 8.956 3.520 0.2882 -0.6783 -0.6215 35385TIP3 OH262728 1.142 8.718 10.040 -0.0442 0.0015 -0.0896 35385TIP3 H162729 1.139 8.622 10.047 0.8325 -0.0925 -0.7492 35385TIP3 H262730 1.065 8.748 10.088 -0.5945 -1.0548 -0.2729 35386TIP3 OH262731 1.859 8.666 13.387 0.1476 -0.6726 0.4965 35386TIP3 H162732 1.951 8.644 13.372 0.7015 0.0145 2.5296 35386TIP3 H262733 1.862 8.740 13.448 -1.7558 -0.6043 0.5644 35387TIP3 OH262734 0.123 10.179 10.039 -0.4418 0.4513 0.1758 35387TIP3 H162735 0.216 10.164 10.059 -0.8528 -1.5029 0.8867 35387TIP3 H262736 0.124 10.235 9.962 1.2871 2.0486 1.2724 35388TIP3 OH262737 5.831 1.004 1.490 -0.3309 0.1549 0.0210 35388TIP3 H162738 5.893 0.938 1.460 -0.2276 0.3986 -0.3076 35388TIP3 H262739 5.800 0.971 1.574 -0.3675 -0.3663 -0.1901 35389TIP3 OH262740 8.323 3.054 1.550 0.8278 -0.1904 -0.3585 35389TIP3 H162741 8.344 3.071 1.642 1.5677 0.6583 -0.6673 35389TIP3 H262742 8.304 2.961 1.546 -0.6841 0.0291 0.9285 35390TIP3 OH262743 6.420 6.456 3.870 0.0902 -0.1227 -0.1006 35390TIP3 H162744 6.419 6.466 3.775 1.4128 -0.9865 -0.2367 35390TIP3 H262745 6.513 6.446 3.892 -0.3185 -1.8755 1.0542 35391TIP3 OH262746 4.443 8.982 4.216 -0.3314 0.0100 -0.6124 35391TIP3 H162747 4.384 8.915 4.251 -0.3640 0.4759 0.2399 35391TIP3 H262748 4.481 8.941 4.138 1.5108 -1.9492 1.1875 35392TIP3 OH262749 0.563 8.220 12.979 -0.0665 0.6521 0.5910 35392TIP3 H162750 0.572 8.152 13.046 0.5502 0.3373 0.1932 35392TIP3 H262751 0.609 8.186 12.903 1.0689 1.9047 0.6775 35393TIP3 OH262752 10.208 1.236 12.437 -0.0025 -0.1475 -0.3205 35393TIP3 H162753 10.126 1.202 12.471 -0.1889 0.5355 -0.0758 35393TIP3 H262754 10.274 1.212 12.502 -0.2180 0.4096 0.1060 35394TIP3 OH262755 4.321 1.290 3.626 -0.2207 0.0309 -0.3776 35394TIP3 H162756 4.359 1.343 3.556 -0.3710 0.0670 -0.4325 35394TIP3 H262757 4.265 1.351 3.674 0.4450 0.1880 0.2196 35395TIP3 OH262758 0.323 0.788 4.153 0.0408 -0.0049 0.3731 35395TIP3 H162759 0.320 0.693 4.147 1.2601 -0.0978 0.8718 35395TIP3 H262760 0.243 0.818 4.111 -1.8075 -1.3564 2.6920 35396TIP3 OH262761 2.143 10.472 13.249 0.1805 -0.2373 -0.0782 35396TIP3 H162762 2.216 10.499 13.305 0.0214 0.5712 -0.2604 35396TIP3 H262763 2.157 10.378 13.237 1.0637 -0.1393 0.0810 35397TIP3 OH262764 7.905 10.405 12.931 0.2391 0.5068 0.0170 35397TIP3 H162765 7.957 10.461 12.988 2.1628 0.9033 -2.0109 35397TIP3 H262766 7.962 10.331 12.910 -0.1104 0.7102 -1.8894 35398TIP3 OH262767 1.366 7.585 1.871 -0.0230 0.4213 -0.3284 35398TIP3 H162768 1.377 7.659 1.810 1.0866 -0.6632 -1.5049 35398TIP3 H262769 1.456 7.564 1.899 -0.4005 0.0141 0.6178 35399TIP3 OH262770 11.396 1.519 1.087 0.1292 0.0582 -0.3639 35399TIP3 H162771 11.405 1.431 1.123 0.1311 0.2386 0.0894 35399TIP3 H262772 11.323 1.558 1.135 -0.3353 0.0622 -1.0591 35400TIP3 OH262773 1.194 6.592 2.914 0.1124 -0.2910 -0.5201 35400TIP3 H162774 1.165 6.509 2.952 -0.7075 0.9654 1.7870 35400TIP3 H262775 1.124 6.654 2.935 2.1150 1.7089 0.7813 35401TIP3 OH262776 1.265 7.366 10.249 0.0228 0.4048 0.0828 35401TIP3 H162777 1.267 7.320 10.164 -0.5234 1.6165 -0.6016 35401TIP3 H262778 1.276 7.458 10.226 0.9407 0.6496 1.4294 35402TIP3 OH262779 8.036 6.112 13.554 -0.4983 0.0323 0.2355 35402TIP3 H162780 7.976 6.124 13.480 -1.0663 0.4222 0.7525 35402TIP3 H262781 7.983 6.070 13.621 -0.2673 0.6016 0.7873 35403TIP3 OH262782 3.930 9.402 4.712 0.4281 -0.2429 -0.9117 35403TIP3 H162783 3.852 9.358 4.679 0.3154 -0.9849 0.2695 35403TIP3 H262784 3.961 9.346 4.783 0.5008 1.3718 0.3952 35404TIP3 OH262785 0.954 2.950 0.316 0.1996 0.5358 1.1669 35404TIP3 H162786 0.872 2.954 0.366 -0.8686 0.6808 -0.5174 35404TIP3 H262787 1.014 3.009 0.362 -0.2717 -0.3600 3.0223 35405TIP3 OH262788 1.949 5.854 1.735 0.3233 0.1227 -0.3217 35405TIP3 H162789 1.929 5.823 1.824 -1.7075 0.1432 -0.7284 35405TIP3 H262790 2.012 5.925 1.749 1.9236 -1.4262 0.8953 35406TIP3 OH262791 11.124 8.440 0.767 0.6284 0.3226 -0.0451 35406TIP3 H162792 11.151 8.490 0.844 -1.3788 -2.0311 2.3907 35406TIP3 H262793 11.059 8.495 0.724 0.6875 1.0777 0.7914 35407TIP3 OH262794 2.271 6.903 3.176 -0.4761 0.5385 0.1391 35407TIP3 H162795 2.182 6.875 3.198 -0.6272 0.4832 -0.5063 35407TIP3 H262796 2.262 6.996 3.154 -0.4170 0.4788 -0.1434 35408TIP3 OH262797 4.674 1.612 4.825 0.0677 -0.2261 0.0859 35408TIP3 H162798 4.585 1.614 4.858 -0.1129 0.7989 -0.4203 35408TIP3 H262799 4.700 1.520 4.829 -0.0020 -0.1836 2.8531 35409TIP3 OH262800 9.237 9.700 13.308 -0.1442 -0.0860 -0.0979 35409TIP3 H162801 9.264 9.788 13.336 -0.0718 -0.7775 2.2156 35409TIP3 H262802 9.144 9.709 13.286 0.2072 0.8427 -1.3133 35410TIP3 OH262803 10.867 11.498 3.196 0.2319 -0.0309 0.0330 35410TIP3 H162804 10.915 11.491 3.279 0.0273 0.1282 0.1681 35410TIP3 H262805 10.784 11.453 3.213 1.7693 -3.7800 -1.3908 35411TIP3 OH262806 5.115 1.465 4.302 -0.3050 0.1122 0.4043 35411TIP3 H162807 5.171 1.528 4.347 -1.3341 0.6724 0.9535 35411TIP3 H262808 5.164 1.441 4.224 0.8716 0.2624 1.0627 35412TIP3 OH262809 9.258 6.649 2.662 -0.0059 -0.1538 0.0147 35412TIP3 H162810 9.340 6.605 2.642 -0.2127 -0.3063 -0.5233 35412TIP3 H262811 9.233 6.692 2.580 -0.6994 -0.5066 0.0296 35413TIP3 OH262812 1.841 10.913 1.396 0.2494 -0.8044 0.0386 35413TIP3 H162813 1.930 10.904 1.364 0.9987 1.1257 1.4242 35413TIP3 H262814 1.793 10.955 1.324 0.6332 -1.1169 -0.4044 35414TIP3 OH262815 0.941 5.976 2.842 0.2320 0.2955 -0.1837 35414TIP3 H162816 1.022 5.933 2.872 -0.4424 -0.4098 0.6883 35414TIP3 H262817 0.873 5.910 2.856 -0.5016 0.8855 -0.9026 35415TIP3 OH262818 0.953 6.818 2.148 0.4273 -0.2774 0.0028 35415TIP3 H162819 0.900 6.799 2.071 -0.1969 -0.9539 0.5885 35415TIP3 H262820 1.041 6.787 2.124 -0.1748 -2.2808 0.2545 35416TIP3 OH262821 4.984 8.785 11.390 0.3316 -0.1307 -0.2620 35416TIP3 H162822 5.026 8.820 11.311 -2.0098 -0.9983 -1.9839 35416TIP3 H262823 4.896 8.823 11.390 -0.1152 -1.0430 1.3390 35417TIP3 OH262824 8.450 3.922 2.520 0.0464 -0.1078 -0.0905 35417TIP3 H162825 8.451 4.012 2.488 -0.5865 -0.3983 -0.9448 35417TIP3 H262826 8.371 3.916 2.573 -0.3653 -0.3990 -0.7360 35418TIP3 OH262827 4.972 5.718 1.681 0.3109 0.0444 -0.5504 35418TIP3 H162828 4.950 5.741 1.591 1.9501 -0.8699 -1.2206 35418TIP3 H262829 4.962 5.800 1.730 0.2353 0.7459 -1.7177 35419TIP3 OH262830 2.541 0.510 0.019 0.4410 0.0558 -0.0801 35419TIP3 H162831 2.448 0.528 0.005 0.3323 -1.4922 -1.5829 35419TIP3 H262832 2.543 0.439 0.084 0.4925 -0.9362 -1.1442 35420TIP3 OH262833 7.618 5.028 1.565 0.6300 0.0432 0.0357 35420TIP3 H162834 7.533 5.060 1.596 0.9391 0.1222 0.8237 35420TIP3 H262835 7.670 5.107 1.552 1.5461 -0.0777 2.4218 35421TIP3 OH262836 5.843 6.750 2.563 -0.4173 0.0702 -0.2354 35421TIP3 H162837 5.924 6.712 2.598 -0.8792 -0.5654 0.1655 35421TIP3 H262838 5.857 6.754 2.469 0.6927 1.4227 -0.0407 35422TIP3 OH262839 0.069 3.703 12.237 0.5365 -0.1725 -0.1583 35422TIP3 H162840 0.109 3.734 12.156 0.5342 3.0088 0.9522 35422TIP3 H262841 0.140 3.703 12.301 -0.0938 0.2754 0.5491 35423TIP3 OH262842 10.014 4.040 1.468 0.0129 -0.0015 -0.2551 35423TIP3 H162843 9.984 3.950 1.451 0.4100 0.0837 -1.5531 35423TIP3 H262844 10.033 4.041 1.561 0.1611 -1.3359 -0.2382 35424TIP3 OH262845 9.342 3.003 1.355 -0.2921 0.6154 0.0990 35424TIP3 H162846 9.354 3.009 1.260 0.9761 -1.8710 0.0051 35424TIP3 H262847 9.409 3.061 1.391 0.4471 0.2000 -0.5585 35425TIP3 OH262848 6.238 5.255 2.246 -0.4768 -0.8132 0.2012 35425TIP3 H162849 6.166 5.284 2.302 0.8714 4.0882 -0.1498 35425TIP3 H262850 6.197 5.194 2.184 -3.6488 -0.4767 1.7758 35426TIP3 OH262851 5.382 5.823 3.982 0.3020 0.0505 -0.0115 35426TIP3 H162852 5.408 5.748 3.929 -0.7513 -1.2399 1.2021 35426TIP3 H262853 5.291 5.805 4.006 0.2949 1.2870 1.0191 35427TIP3 OH262854 3.926 8.462 4.750 0.0532 0.4739 -0.3194 35427TIP3 H162855 3.995 8.515 4.789 1.1814 -0.7288 -0.5663 35427TIP3 H262856 3.912 8.390 4.812 -0.4438 0.2973 -0.6215 35428TIP3 OH262857 1.236 5.916 1.828 -0.2201 -0.5101 0.4939 35428TIP3 H162858 1.230 5.908 1.923 -1.8456 -0.9744 0.3868 35428TIP3 H262859 1.276 5.835 1.799 0.7004 -0.1792 0.7958 35429TIP3 OH262860 7.031 5.243 1.402 -0.2989 0.2402 0.1030 35429TIP3 H162861 6.993 5.330 1.413 1.7579 1.5900 -2.3665 35429TIP3 H262862 7.097 5.236 1.471 -1.3875 0.0077 1.1584 35430TIP3 OH262863 3.985 9.767 3.964 -0.2009 0.1561 0.2868 35430TIP3 H162864 4.012 9.767 4.056 -1.2497 1.9852 0.6326 35430TIP3 H262865 3.891 9.754 3.966 -0.2774 0.5406 -0.5174 35431TIP3 OH262866 7.971 0.959 3.933 0.1229 -0.2369 0.6946 35431TIP3 H162867 8.034 0.896 3.899 0.2563 -0.5410 1.4905 35431TIP3 H262868 7.988 1.039 3.883 -0.6143 -1.0448 -0.9312 35432TIP3 OH262869 7.795 10.213 1.079 0.1626 -0.7361 0.0391 35432TIP3 H162870 7.874 10.250 1.040 -1.0422 0.7225 -1.1686 35432TIP3 H262871 7.782 10.130 1.032 -1.5443 1.2064 -3.3578 35433TIP3 OH262872 3.265 5.719 10.297 0.8099 -0.4525 0.4175 35433TIP3 H162873 3.224 5.721 10.383 1.3530 -0.9989 0.6925 35433TIP3 H262874 3.204 5.671 10.242 -1.1122 2.5658 -0.3675 35434TIP3 OH262875 0.627 8.901 1.683 -0.2091 -0.1063 -0.4905 35434TIP3 H162876 0.536 8.920 1.704 -1.1934 -3.7918 -0.7946 35434TIP3 H262877 0.624 8.823 1.628 3.2235 -2.1045 1.7815 35435TIP3 OH262878 1.991 8.077 10.132 0.0880 0.9018 -0.2501 35435TIP3 H162879 2.077 8.047 10.102 -1.2101 -1.2749 -2.1141 35435TIP3 H262880 1.991 8.058 10.226 1.7125 1.2243 -0.1503 35436TIP3 OH262881 5.933 9.474 11.944 -0.5469 0.2578 -0.4746 35436TIP3 H162882 5.952 9.565 11.921 -0.8363 0.3753 -0.2508 35436TIP3 H262883 5.910 9.433 11.861 0.0477 0.2735 -0.6505 35437TIP3 OH262884 2.846 3.543 4.291 0.3575 -0.2586 0.1463 35437TIP3 H162885 2.782 3.613 4.304 0.5354 0.0328 -0.5185 35437TIP3 H262886 2.816 3.472 4.348 0.5127 0.5720 1.3079 35438TIP3 OH262887 9.975 8.953 2.876 -0.1241 -0.4834 -0.0349 35438TIP3 H162888 9.971 8.951 2.971 3.1169 -1.0691 0.1916 35438TIP3 H262889 10.002 9.043 2.855 0.5582 -0.7330 -0.2661 35439TIP3 OH262890 11.216 11.509 1.470 0.1724 -0.0736 -0.5129 35439TIP3 H162891 11.158 11.509 1.393 -0.2232 -1.7198 -0.2486 35439TIP3 H262892 11.160 11.537 1.542 0.7669 2.4012 -0.9076 35440TIP3 OH262893 3.767 0.151 3.216 -0.3672 0.6728 -0.7128 35440TIP3 H162894 3.813 0.184 3.138 -0.3075 1.1884 -0.4603 35440TIP3 H262895 3.765 0.225 3.276 0.2823 0.0401 0.0949 35441TIP3 OH262896 4.854 8.138 12.576 -0.3313 0.0949 -0.5112 35441TIP3 H162897 4.927 8.194 12.549 -0.2158 -0.1877 -0.8046 35441TIP3 H262898 4.776 8.185 12.548 -0.5408 2.2256 3.0738 35442TIP3 OH262899 11.394 11.417 3.697 -0.3499 0.4538 -0.1891 35442TIP3 H162900 11.429 11.329 3.710 1.9752 1.3523 0.1809 35442TIP3 H262901 11.317 11.421 3.753 0.0329 -1.0607 0.4892 35443TIP3 OH262902 4.680 9.787 12.751 -1.0910 -0.1095 -0.1196 35443TIP3 H162903 4.704 9.859 12.809 0.4693 1.4546 -2.5577 35443TIP3 H262904 4.591 9.763 12.778 -1.2527 1.9839 1.4367 35444TIP3 OH262905 2.827 4.761 11.183 0.4763 -0.9847 -0.1005 35444TIP3 H162906 2.797 4.808 11.260 -1.4639 -2.0528 -0.1406 35444TIP3 H262907 2.865 4.829 11.127 -1.5208 0.4506 0.1673 35445TIP3 OH262908 4.822 0.707 8.812 -0.2724 0.0921 -0.3157 35445TIP3 H162909 4.829 0.738 8.721 -0.9630 -0.1385 -0.4562 35445TIP3 H262910 4.886 0.637 8.819 -0.7122 -0.3767 -0.8457 35446TIP3 OH262911 3.579 2.177 3.070 -0.0544 0.3384 -0.4323 35446TIP3 H162912 3.534 2.122 3.135 -0.9209 1.1520 -0.3255 35446TIP3 H262913 3.538 2.153 2.987 -0.4909 0.8824 -0.3737 35447TIP3 OH262914 8.568 4.059 3.673 -0.5036 0.3274 -0.2097 35447TIP3 H162915 8.613 3.986 3.716 -2.2732 -0.5072 0.3521 35447TIP3 H262916 8.542 4.117 3.744 -1.1166 0.3134 -0.4181 35448TIP3 OH262917 2.955 9.857 2.914 -0.5792 0.4767 -0.3472 35448TIP3 H162918 2.928 9.822 2.999 2.0075 -1.2469 -0.1209 35448TIP3 H262919 2.927 9.949 2.916 -1.5393 0.2138 1.8993 35449TIP3 OH262920 0.227 1.421 0.753 -0.2978 0.0320 0.1488 35449TIP3 H162921 0.247 1.343 0.702 -0.1821 -0.1737 0.5079 35449TIP3 H262922 0.283 1.489 0.716 0.0083 -0.1897 0.2061 35450TIP3 OH262923 6.617 7.633 3.620 -0.1906 -0.3664 0.2297 35450TIP3 H162924 6.705 7.660 3.592 -0.3957 -0.3757 -0.4504 35450TIP3 H262925 6.584 7.581 3.546 -0.9413 0.0130 0.2937 35451TIP3 OH262926 10.433 8.729 4.535 -0.3890 -0.0516 0.1437 35451TIP3 H162927 10.356 8.674 4.527 -0.3124 -0.6231 2.5146 35451TIP3 H262928 10.447 8.737 4.629 1.1355 1.9016 -0.1755 35452TIP3 OH262929 0.624 5.881 0.373 -0.5898 0.1316 -0.3798 35452TIP3 H162930 0.638 5.917 0.286 -0.6057 2.5884 0.5406 35452TIP3 H262931 0.529 5.883 0.385 -0.6239 -0.6543 -0.4663 35453TIP3 OH262932 6.403 6.784 3.954 0.0359 0.1080 -0.0512 35453TIP3 H162933 6.331 6.737 3.910 -0.9104 -0.0164 1.5689 35453TIP3 H262934 6.387 6.771 4.047 1.7046 0.8069 0.3692 35454TIP3 OH262935 9.250 8.023 2.108 -0.0497 0.7797 -0.0518 35454TIP3 H162936 9.300 8.058 2.182 -0.3019 2.4381 -0.6189 35454TIP3 H262937 9.316 7.984 2.050 0.2274 0.1567 0.6675 35455TIP3 OH262938 1.235 0.480 11.568 -0.5749 -0.2797 0.8919 35455TIP3 H162939 1.280 0.467 11.484 -0.3610 -0.2475 1.0011 35455TIP3 H262940 1.263 0.407 11.622 0.0603 0.2214 1.2614 35456TIP3 OH262941 11.281 9.664 3.526 -0.2047 0.0395 0.6132 35456TIP3 H162942 11.349 9.726 3.499 -1.5255 1.2319 -0.0748 35456TIP3 H262943 11.268 9.609 3.449 0.1742 -0.3882 0.8482 35457TIP3 OH262944 10.100 7.343 2.715 -0.0402 0.0979 -0.3859 35457TIP3 H162945 10.098 7.326 2.809 2.1073 1.2848 -0.0715 35457TIP3 H262946 10.154 7.273 2.679 1.0283 0.8953 -0.3853 35458TIP3 OH262947 3.231 6.913 13.469 -0.0011 0.1262 0.1593 35458TIP3 H162948 3.164 6.974 13.501 -0.2511 -0.0394 -0.0527 35458TIP3 H262949 3.185 6.855 13.409 0.0490 -0.8386 1.0262 35459TIP3 OH262950 5.278 4.323 1.976 0.0411 0.3910 -0.0174 35459TIP3 H162951 5.183 4.335 1.975 0.1147 1.3314 -2.1822 35459TIP3 H262952 5.313 4.410 1.997 0.4246 0.1490 0.3578 35460TIP3 OH262953 8.276 7.484 0.560 -0.2559 -0.0174 0.1603 35460TIP3 H162954 8.281 7.579 0.568 0.6091 -0.0327 -0.0934 35460TIP3 H262955 8.322 7.451 0.637 -2.0878 -0.2650 1.2007 35461TIP3 OH262956 6.601 5.878 1.465 -0.2499 -0.4547 0.0953 35461TIP3 H162957 6.548 5.933 1.407 -0.0550 -0.7158 -0.3331 35461TIP3 H262958 6.595 5.921 1.551 2.7889 2.3245 -0.8700 35462TIP3 OH262959 6.559 3.907 4.284 -0.1623 0.2667 0.0640 35462TIP3 H162960 6.545 3.990 4.239 -0.8802 0.6522 0.9822 35462TIP3 H262961 6.517 3.917 4.369 -1.1404 -1.3760 -0.1750 35463TIP3 OH262962 10.719 1.218 1.398 0.0591 -0.4735 0.8831 35463TIP3 H162963 10.650 1.227 1.332 1.0416 -1.1688 -0.2691 35463TIP3 H262964 10.672 1.197 1.479 -1.0321 -2.1346 -0.1165 35464TIP3 OH262965 4.903 5.835 3.345 -0.0981 0.4084 0.6694 35464TIP3 H162966 4.933 5.915 3.389 -1.5695 1.7611 -0.6232 35464TIP3 H262967 4.916 5.765 3.409 2.9724 1.3199 1.2161 35465TIP3 OH262968 7.127 1.341 3.830 -0.1476 0.1101 -0.2830 35465TIP3 H162969 7.070 1.264 3.825 -0.3690 0.1810 0.9296 35465TIP3 H262970 7.119 1.382 3.744 -2.9539 0.8242 0.2325 35466TIP3 OH262971 0.998 6.798 0.302 0.0483 -0.1728 -0.1038 35466TIP3 H162972 1.051 6.840 0.370 1.0252 0.6388 -1.3176 35466TIP3 H262973 0.978 6.869 0.241 -0.6700 -0.9179 -0.7478 35467TIP3 OH262974 3.817 0.548 5.026 -0.7723 -0.3241 0.8765 35467TIP3 H162975 3.869 0.473 4.999 -0.2385 0.4704 -0.4242 35467TIP3 H262976 3.881 0.614 5.053 -1.0876 0.4934 -0.2754 35468TIP3 OH262977 9.814 9.230 0.596 0.1219 0.0546 -0.8749 35468TIP3 H162978 9.757 9.299 0.562 0.5750 1.5598 1.2216 35468TIP3 H262979 9.903 9.258 0.572 0.2578 -0.1861 -0.6601 35469TIP3 OH262980 10.256 10.981 11.991 -0.2265 -0.0950 -0.1088 35469TIP3 H162981 10.267 11.051 12.055 0.8263 -1.2858 1.0980 35469TIP3 H262982 10.165 10.955 12.001 -1.0218 1.9329 -1.5343 35470TIP3 OH262983 1.749 3.415 3.579 0.6265 -0.4755 -0.0264 35470TIP3 H162984 1.735 3.327 3.543 -1.7350 -0.3734 0.4609 35470TIP3 H262985 1.713 3.410 3.667 -1.1358 1.3847 -0.5805 35471TIP3 OH262986 8.800 7.905 1.212 0.0223 -0.3051 -0.2521 35471TIP3 H162987 8.861 7.854 1.158 -1.0325 -0.9837 -0.8570 35471TIP3 H262988 8.793 7.855 1.293 -0.7250 -0.9570 -0.7008 35472TIP3 OH262989 3.101 3.828 12.956 -0.3183 -0.6406 0.0502 35472TIP3 H162990 3.084 3.801 12.866 -0.9469 2.9436 -1.0700 35472TIP3 H262991 3.181 3.880 12.951 -0.5594 -0.0874 1.4810 35473TIP3 OH262992 6.425 11.375 3.485 0.2845 -0.1350 -0.3859 35473TIP3 H162993 6.357 11.442 3.470 0.7229 0.3740 -0.1409 35473TIP3 H262994 6.491 11.393 3.418 -0.9105 -2.1572 -2.2491 35474TIP3 OH262995 9.043 11.218 0.660 -0.2739 -0.2944 -0.1314 35474TIP3 H162996 9.126 11.173 0.670 1.6007 2.4351 -1.9718 35474TIP3 H262997 9.033 11.229 0.565 -1.6857 1.1900 0.1482 35475TIP3 OH262998 0.213 9.819 4.317 -0.4171 0.0525 0.8067 35475TIP3 H162999 0.130 9.782 4.287 -0.1181 -1.4465 1.7701 35475TIP3 H263000 0.189 9.877 4.389 -0.7444 0.6432 0.2327 35476TIP3 OH263001 9.140 4.359 1.724 0.0742 0.2321 -0.7638 35476TIP3 H163002 9.085 4.413 1.780 1.3054 1.5060 -0.7417 35476TIP3 H263003 9.151 4.410 1.644 0.8988 -0.1699 -0.9182 35477TIP3 OH263004 0.111 5.248 1.070 0.1992 0.4506 0.5488 35477TIP3 H163005 0.092 5.273 1.161 -2.0942 1.9996 -0.2455 35477TIP3 H263006 0.027 5.217 1.036 1.0383 -0.2251 -1.0268 35478TIP3 OH263007 4.106 7.829 12.711 0.2568 0.2248 -0.5073 35478TIP3 H163008 4.088 7.873 12.628 2.7177 -0.1969 -1.3252 35478TIP3 H263009 4.184 7.777 12.695 -1.3615 -2.9531 0.9881 35479TIP3 OH263010 4.848 8.879 0.464 -0.0844 0.0272 -0.1344 35479TIP3 H163011 4.789 8.901 0.536 -0.3219 -0.9051 -0.0350 35479TIP3 H263012 4.928 8.848 0.507 0.0792 0.2501 -0.2744 35480TIP3 OH263013 3.290 5.600 4.747 0.2605 0.3052 0.3579 35480TIP3 H163014 3.291 5.613 4.842 0.3245 -0.2109 0.4299 35480TIP3 H263015 3.363 5.541 4.730 0.5244 0.7439 -0.0689 35481TIP3 OH263016 6.364 5.485 10.122 0.2556 -0.2381 -0.6076 35481TIP3 H163017 6.453 5.517 10.138 -0.4824 1.1392 1.2461 35481TIP3 H263018 6.374 5.392 10.102 2.0438 -0.4499 0.9564 35482TIP3 OH263019 8.631 10.791 2.512 -0.3153 0.8230 0.2641 35482TIP3 H163020 8.688 10.865 2.493 -0.6603 1.0466 0.0959 35482TIP3 H263021 8.675 10.716 2.471 0.1185 0.9001 0.5791 35483TIP3 OH263022 5.627 7.331 1.934 -0.1850 -0.1826 0.2647 35483TIP3 H163023 5.624 7.426 1.925 -0.5630 -0.1526 0.6486 35483TIP3 H263024 5.693 7.315 2.001 -0.7605 -0.1313 0.8605 35484TIP3 OH263025 10.970 8.787 1.832 0.7639 -0.5363 -0.1426 35484TIP3 H163026 10.886 8.745 1.816 0.6724 -0.2763 -0.3666 35484TIP3 H263027 10.999 8.753 1.916 0.9793 -1.5070 -0.5984 35485TIP3 OH263028 8.773 5.247 4.316 -0.4299 -0.1273 0.2850 35485TIP3 H163029 8.702 5.274 4.373 -1.2952 1.6744 -1.5044 35485TIP3 H263030 8.749 5.159 4.287 -1.1406 -0.1432 0.9002 35486TIP3 OH263031 3.136 6.405 4.875 0.7878 -0.0895 -0.1906 35486TIP3 H163032 3.207 6.468 4.858 0.4279 0.6216 0.8259 35486TIP3 H263033 3.061 6.460 4.896 0.2694 -0.8633 0.0012 35487TIP3 OH263034 3.637 9.584 3.120 0.1994 -0.4854 0.0313 35487TIP3 H163035 3.561 9.529 3.100 -0.1429 0.0192 -0.0691 35487TIP3 H263036 3.657 9.565 3.211 -1.4967 1.0894 0.7943 35488TIP3 OH263037 4.851 9.502 13.541 -0.2672 0.3962 0.2389 35488TIP3 H163038 4.941 9.532 13.554 0.0037 -0.2111 -0.1720 35488TIP3 H263039 4.860 9.412 13.511 -1.0801 -1.5389 4.8531 35489TIP3 OH263040 3.811 5.667 2.975 0.1028 -0.1415 0.0943 35489TIP3 H163041 3.748 5.724 2.931 -0.0739 1.3213 2.1064 35489TIP3 H263042 3.758 5.600 3.018 0.1738 -0.6947 -0.6549 35490TIP3 OH263043 4.953 5.145 2.836 -0.3107 0.2426 -0.2544 35490TIP3 H163044 4.916 5.057 2.846 -2.2460 0.9797 -0.3474 35490TIP3 H263045 5.019 5.136 2.768 -1.3782 -0.9267 -1.1954 35491TIP3 OH263046 0.346 6.740 10.880 -0.2806 0.1436 0.2052 35491TIP3 H163047 0.255 6.726 10.905 -0.4900 1.2449 0.0816 35491TIP3 H263048 0.358 6.835 10.884 0.8121 0.0246 0.0462 35492TIP3 OH263049 4.327 3.035 1.808 0.3633 -0.0638 -0.5949 35492TIP3 H163050 4.391 3.085 1.757 0.4233 -0.0457 -0.5024 35492TIP3 H263051 4.332 3.072 1.896 0.2051 -0.0427 -0.5941 35493TIP3 OH263052 8.024 7.129 1.988 0.1277 0.0294 0.4239 35493TIP3 H163053 8.082 7.154 1.916 1.5623 -0.0285 1.5221 35493TIP3 H263054 7.975 7.208 2.009 0.3725 0.2939 -0.0018 35494TIP3 OH263055 11.552 0.842 9.793 0.3668 -0.1168 0.6991 35494TIP3 H163056 11.508 0.782 9.732 -0.3804 -0.4919 1.5763 35494TIP3 H263057 11.568 0.788 9.871 0.0986 0.7081 1.3337 35495TIP3 OH263058 3.045 5.106 1.644 0.6047 0.2791 -0.3714 35495TIP3 H163059 2.967 5.161 1.643 -0.5703 -1.2115 1.6162 35495TIP3 H263060 3.099 5.144 1.713 1.0262 0.4804 -0.8052 35496TIP3 OH263061 3.572 10.674 0.698 0.1927 0.5528 0.1671 35496TIP3 H163062 3.663 10.698 0.714 0.7733 -1.1051 -0.4664 35496TIP3 H263063 3.545 10.627 0.777 0.8478 -1.5036 -0.7716 35497TIP3 OH263064 4.956 0.503 0.837 -0.4928 -0.1223 -0.1019 35497TIP3 H163065 4.980 0.479 0.747 0.1826 0.4779 -0.0861 35497TIP3 H263066 5.036 0.489 0.887 -1.3314 -2.2685 0.7964 35498TIP3 OH263067 8.578 5.785 3.673 0.7029 -0.0379 0.4366 35498TIP3 H163068 8.521 5.862 3.667 0.3793 -0.1552 1.7864 35498TIP3 H263069 8.581 5.751 3.583 -0.6528 0.4773 0.1615 35499TIP3 OH263070 8.155 1.329 11.801 -0.5434 -0.7956 0.5000 35499TIP3 H163071 8.115 1.384 11.869 -2.7521 0.6551 -1.8170 35499TIP3 H263072 8.249 1.336 11.817 -0.8623 1.6794 1.7809 35500TIP3 OH263073 3.485 3.933 3.369 -0.2337 0.1733 -0.0139 35500TIP3 H163074 3.526 4.019 3.373 0.1755 -0.0540 0.8835 35500TIP3 H263075 3.411 3.939 3.429 -0.3820 -0.0153 -0.1761 35501TIP3 OH263076 11.042 8.941 0.943 -0.2188 -0.1325 -0.5658 35501TIP3 H163077 11.065 8.884 1.017 -0.5126 0.8519 0.3156 35501TIP3 H263078 11.125 8.985 0.921 -0.5325 1.0769 0.5405 35502TIP3 OH263079 5.278 9.382 2.216 -0.0736 0.0561 0.2471 35502TIP3 H163080 5.226 9.339 2.284 1.3221 -1.3233 0.5079 35502TIP3 H263081 5.327 9.310 2.174 1.1391 1.2086 -0.3806 35503TIP3 OH263082 2.474 10.447 0.746 -0.5658 0.2173 0.3394 35503TIP3 H163083 2.410 10.515 0.765 -0.5522 0.0201 1.1393 35503TIP3 H263084 2.538 10.490 0.689 -1.2578 0.4907 -0.2403 35504TIP3 OH263085 5.886 5.752 0.765 0.2181 0.6924 0.0057 35504TIP3 H163086 5.928 5.788 0.687 1.8172 -0.8866 0.0657 35504TIP3 H263087 5.806 5.711 0.733 0.9383 -0.0816 -0.8552 35505TIP3 OH263088 3.970 7.406 0.179 0.3332 -0.4631 0.4514 35505TIP3 H163089 4.019 7.423 0.099 1.1371 -0.1892 0.9947 35505TIP3 H263090 4.035 7.374 0.241 0.0396 0.9564 1.5388 35506TIP3 OH263091 2.797 7.413 3.743 0.4311 0.4138 -0.0702 35506TIP3 H163092 2.886 7.380 3.736 0.3435 0.1113 0.2141 35506TIP3 H263093 2.751 7.347 3.795 -0.1211 0.2220 -0.7751 35507TIP3 OH263094 2.889 4.175 5.075 -0.5454 0.8619 -0.1155 35507TIP3 H163095 2.828 4.120 5.125 0.2466 -0.7120 -0.8091 35507TIP3 H263096 2.973 4.130 5.083 0.5501 2.9219 0.7344 35508TIP3 OH263097 8.692 5.712 11.077 0.5034 0.4994 0.4587 35508TIP3 H163098 8.700 5.666 11.161 -1.7199 0.3757 0.6530 35508TIP3 H263099 8.673 5.802 11.100 0.5893 0.6191 0.0758 35509TIP3 OH263100 6.621 8.071 1.287 -0.4554 0.3196 -0.2832 35509TIP3 H163101 6.715 8.072 1.300 -0.3749 -1.1274 -0.5167 35509TIP3 H263102 6.594 8.163 1.289 0.9171 0.7264 0.0106 35510TIP3 OH263103 9.054 0.759 3.774 -0.0533 0.9904 -0.3511 35510TIP3 H163104 9.125 0.755 3.709 -0.2481 1.6050 -0.6052 35510TIP3 H263105 9.096 0.732 3.856 0.0304 -0.5086 -0.8543 35511TIP3 OH263106 2.019 1.005 8.427 -0.0368 0.0688 -0.2124 35511TIP3 H163107 1.986 0.981 8.340 -0.7509 0.9526 -0.2030 35511TIP3 H263108 2.068 0.928 8.456 0.6064 -0.0917 -1.5868 35512TIP3 OH263109 2.339 10.596 4.230 -0.0875 0.9587 0.1876 35512TIP3 H163110 2.393 10.643 4.294 0.1854 -0.3836 1.0027 35512TIP3 H263111 2.249 10.615 4.256 0.0199 -0.0019 1.3451 35513TIP3 OH263112 5.312 3.777 12.101 -0.2978 -0.0685 0.0690 35513TIP3 H163113 5.240 3.723 12.068 -0.1295 -1.0294 1.2153 35513TIP3 H263114 5.268 3.850 12.146 -0.5281 0.3904 -0.8710 35514TIP3 OH263115 10.383 7.643 2.834 -0.2549 -0.4090 0.2944 35514TIP3 H163116 10.375 7.676 2.923 -1.8278 1.5249 -0.4958 35514TIP3 H263117 10.451 7.698 2.794 -0.1268 -0.7384 0.0478 35515TIP3 OH263118 4.158 3.833 12.497 -0.3023 0.3794 0.4850 35515TIP3 H163119 4.170 3.927 12.483 0.6848 0.3009 0.7789 35515TIP3 H263120 4.173 3.794 12.411 -0.1294 0.4309 0.4936 35516TIP3 OH263121 6.925 11.381 10.514 0.1990 0.6108 -0.7909 35516TIP3 H163122 6.879 11.343 10.589 -1.2331 2.3347 -0.7198 35516TIP3 H263123 6.956 11.306 10.464 0.9709 -0.5925 1.3656 35517TIP3 OH263124 9.410 1.770 2.359 0.2981 -0.2131 0.3363 35517TIP3 H163125 9.430 1.678 2.379 1.3085 0.2493 1.5941 35517TIP3 H263126 9.446 1.819 2.433 -1.2266 1.1214 0.2533 35518TIP3 OH263127 6.101 0.104 0.205 0.3075 0.1686 0.1557 35518TIP3 H163128 6.007 0.100 0.188 0.4547 1.3716 -1.0912 35518TIP3 H263129 6.138 0.035 0.150 0.1595 -0.3804 0.7320 35519TIP3 OH263130 5.457 1.826 0.659 -0.7749 -0.9480 0.2046 35519TIP3 H163131 5.367 1.823 0.693 -0.8572 -2.0177 -0.0872 35519TIP3 H263132 5.468 1.743 0.613 1.0696 -1.7990 2.0272 35520TIP3 OH263133 10.333 8.060 2.994 0.2128 -0.4495 0.0811 35520TIP3 H163134 10.307 8.137 3.043 1.1549 0.1372 -0.3120 35520TIP3 H263135 10.406 8.023 3.043 0.6274 -0.3242 -0.4295 35521TIP3 OH263136 0.277 6.761 11.513 -0.4471 0.3753 0.1439 35521TIP3 H163137 0.275 6.817 11.591 -0.1409 0.3684 0.1555 35521TIP3 H263138 0.224 6.685 11.537 0.0562 0.1398 0.5229 35522TIP3 OH263139 5.328 3.657 1.112 0.0948 -0.2154 -0.3453 35522TIP3 H163140 5.340 3.636 1.205 1.9095 -0.1932 -0.5319 35522TIP3 H263141 5.321 3.752 1.110 2.6622 0.0512 -0.3896 35523TIP3 OH263142 3.865 0.801 1.083 -0.2330 -0.2575 -0.5201 35523TIP3 H163143 3.811 0.789 1.161 -0.2650 -0.0591 -0.5094 35523TIP3 H263144 3.834 0.735 1.022 0.2279 -0.8313 -0.1367 35524TIP3 OH263145 8.430 5.276 1.008 0.1164 -0.1888 0.1003 35524TIP3 H163146 8.442 5.201 0.949 0.3088 -1.2936 1.4855 35524TIP3 H263147 8.423 5.237 1.095 -0.3081 1.3862 0.8065 35525TIP3 OH263148 7.357 2.390 3.241 -0.5807 0.2721 -0.2089 35525TIP3 H163149 7.348 2.329 3.168 0.1253 0.2462 -0.2860 35525TIP3 H263150 7.322 2.343 3.316 -2.7775 0.8722 -0.7842 35526TIP3 OH263151 2.822 6.790 4.267 -0.7422 0.1332 0.7724 35526TIP3 H163152 2.766 6.719 4.237 -1.1218 0.2807 1.1200 35526TIP3 H263153 2.909 6.767 4.236 -0.9903 -0.1123 0.2468 35527TIP3 OH263154 0.009 6.145 2.839 0.2018 0.4724 -0.6834 35527TIP3 H163155 0.069 6.219 2.827 -2.6031 2.8241 -1.2108 35527TIP3 H263156 -0.010 6.145 2.933 0.6622 -0.0180 -0.5832 35528TIP3 OH263157 11.141 7.878 3.160 -0.2680 0.2903 0.2693 35528TIP3 H163158 11.179 7.860 3.246 -1.4172 -0.3068 0.6597 35528TIP3 H263159 11.087 7.801 3.141 2.0720 -0.9470 -2.2235 35529TIP3 OH263160 11.108 8.177 2.759 -0.5928 -0.1582 -0.0943 35529TIP3 H163161 11.073 8.157 2.846 0.2940 -0.4282 0.2073 35529TIP3 H263162 11.120 8.092 2.717 -1.2335 -0.0183 -0.5782 35530TIP3 OH263163 0.898 3.050 2.792 0.1377 -0.2311 -0.1264 35530TIP3 H163164 0.903 3.144 2.779 -2.7224 0.1574 0.9402 35530TIP3 H263165 0.903 3.038 2.886 0.4257 -1.1530 -0.2496 35531TIP3 OH263166 10.678 3.324 0.242 0.3072 -0.5047 -0.5090 35531TIP3 H163167 10.746 3.278 0.292 1.5532 0.0015 -1.6739 35531TIP3 H263168 10.727 3.379 0.181 -1.0924 -2.5545 -3.7385 35532TIP3 OH263169 9.181 6.771 2.074 -0.7830 -0.4902 0.6864 35532TIP3 H163170 9.205 6.773 1.981 0.1193 0.0001 0.9157 35532TIP3 H263171 9.196 6.680 2.101 0.4914 -0.2996 0.7172 35533TIP3 OH263172 2.057 4.263 3.586 0.1326 0.0202 -0.0519 35533TIP3 H163173 2.110 4.342 3.589 2.3147 -1.3771 1.2695 35533TIP3 H263174 2.025 4.251 3.676 -0.7630 -0.2538 -0.3878 35534TIP3 OH263175 8.440 2.716 2.318 -0.2082 -0.1891 0.0056 35534TIP3 H163176 8.447 2.778 2.391 -0.3560 0.0243 -0.1601 35534TIP3 H263177 8.348 2.692 2.315 -0.5435 1.0941 -1.1550 35535TIP3 OH263178 8.532 1.961 0.927 0.6746 -0.5682 0.3320 35535TIP3 H163179 8.463 2.021 0.956 -0.1087 -1.0765 -0.4227 35535TIP3 H263180 8.579 2.010 0.860 0.1165 -0.7260 -0.1917 35536TIP3 OH263181 9.835 8.092 1.474 -0.0678 -0.1475 0.7030 35536TIP3 H163182 9.770 8.038 1.428 1.2452 -0.7175 -0.5609 35536TIP3 H263183 9.794 8.179 1.480 -0.5467 -0.2210 -0.9941 35537TIP3 OH263184 8.969 8.865 1.136 -0.2160 -0.3555 -0.1335 35537TIP3 H163185 8.900 8.925 1.108 0.2589 0.3164 0.1156 35537TIP3 H263186 8.997 8.821 1.056 -0.0962 0.2484 -0.4272 35538TIP3 OH263187 7.012 4.950 10.338 -0.1745 -0.4117 0.1210 35538TIP3 H163188 6.949 4.890 10.298 -0.7658 1.2422 -1.5744 35538TIP3 H263189 6.970 4.979 10.419 -0.3486 -1.4404 0.4101 35539TIP3 OH263190 6.157 9.009 4.113 -0.4088 -0.5894 -0.2125 35539TIP3 H163191 6.167 9.095 4.152 0.6311 -0.2459 -1.1936 35539TIP3 H263192 6.075 8.975 4.151 -0.7252 0.7236 0.3377 35540TIP3 OH263193 6.504 8.000 12.456 -0.4731 0.3536 0.1779 35540TIP3 H163194 6.516 7.947 12.377 -1.4939 -1.0377 0.9214 35540TIP3 H263195 6.584 7.985 12.507 -0.9188 -0.8325 0.5634 35541TIP3 OH263196 1.760 2.559 2.585 -0.1180 0.1133 0.2349 35541TIP3 H163197 1.693 2.615 2.545 -0.3309 -0.3584 -0.0772 35541TIP3 H263198 1.712 2.481 2.614 0.4579 -0.7008 -0.9371 35542TIP3 OH263199 1.395 5.114 3.793 0.0737 0.1784 0.3141 35542TIP3 H163200 1.320 5.121 3.853 -0.2507 -1.3139 0.1304 35542TIP3 H263201 1.385 5.189 3.734 -0.1423 1.1301 1.5198 35543TIP3 OH263202 6.704 0.147 0.493 0.1596 0.3947 -0.1641 35543TIP3 H163203 6.619 0.188 0.475 -1.1074 -0.9727 2.1918 35543TIP3 H263204 6.687 0.053 0.486 1.7163 0.1166 -0.4851 35544TIP3 OH263205 6.959 6.871 2.692 0.0050 0.0818 -0.1320 35544TIP3 H163206 6.994 6.849 2.779 -0.2724 2.7014 0.7433 35544TIP3 H263207 7.005 6.814 2.632 1.5484 -0.5561 1.5662 35545TIP3 OH263208 9.934 4.631 3.617 -0.2521 -0.3277 -0.1289 35545TIP3 H163209 9.847 4.617 3.653 -1.3786 1.0152 -2.1747 35545TIP3 H263210 9.945 4.560 3.553 0.6525 -1.1306 0.8653 35546TIP3 OH263211 3.060 8.338 10.136 0.9669 -0.1139 0.0511 35546TIP3 H163212 3.129 8.283 10.101 1.4788 -1.6849 3.1875 35546TIP3 H263213 3.105 8.397 10.197 0.0257 1.8339 -1.0374 35547TIP3 OH263214 5.328 6.482 1.197 1.0395 -0.2992 -0.2576 35547TIP3 H163215 5.303 6.409 1.140 -1.1656 1.6551 -1.9408 35547TIP3 H263216 5.329 6.444 1.285 -1.8881 -2.0101 -0.8412 35548TIP3 OH263217 6.196 5.818 2.113 0.2986 -0.1002 -0.0741 35548TIP3 H163218 6.110 5.823 2.156 -1.4746 -1.3169 -3.1670 35548TIP3 H263219 6.231 5.733 2.141 -0.9087 -0.9540 -1.0126 35549TIP3 OH263220 9.011 2.284 3.920 0.6354 0.2343 -0.0062 35549TIP3 H163221 8.974 2.199 3.944 -0.4378 1.1312 1.7110 35549TIP3 H263222 9.098 2.285 3.958 1.0212 -0.4401 -0.8434 35550TIP3 OH263223 7.596 11.271 4.706 0.2705 0.2823 -0.3013 35550TIP3 H163224 7.663 11.322 4.659 0.9449 0.6475 1.0071 35550TIP3 H263225 7.616 11.180 4.684 1.0291 0.4055 -0.1502 35551TIP3 OH263226 11.151 5.280 4.994 -0.4215 -0.2212 -0.0929 35551TIP3 H163227 11.145 5.333 5.073 -2.4171 -0.7409 0.1426 35551TIP3 H263228 11.227 5.223 5.009 0.0862 0.6668 0.8140 35552TIP3 OH263229 6.390 6.229 2.530 -0.0463 -0.0145 0.1497 35552TIP3 H163230 6.428 6.195 2.612 3.2388 1.6524 -0.4900 35552TIP3 H263231 6.403 6.159 2.467 -0.9508 -0.6270 0.6211 35553TIP3 OH263232 7.531 10.921 12.893 -0.0723 0.1122 -0.4589 35553TIP3 H163233 7.488 10.857 12.949 0.8847 -0.4737 -0.3713 35553TIP3 H263234 7.598 10.962 12.949 -0.2723 0.7621 -0.6829 35554TIP3 OH263235 6.931 9.368 9.424 -0.8037 0.1426 -0.1540 35554TIP3 H163236 6.865 9.313 9.380 2.2577 -2.1617 -2.2955 35554TIP3 H263237 6.990 9.395 9.354 2.1415 -0.3528 1.9631 35555TIP3 OH263238 0.709 5.324 9.397 -0.0676 0.0158 -0.4429 35555TIP3 H163239 0.698 5.229 9.403 -2.4179 0.2653 0.0431 35555TIP3 H263240 0.763 5.346 9.472 -0.8395 -0.7762 0.3674 35556TIP3 OH263241 0.646 7.646 9.723 0.0352 0.0571 0.0742 35556TIP3 H163242 0.590 7.571 9.701 -0.1829 0.2469 -0.0233 35556TIP3 H263243 0.588 7.706 9.769 0.4296 -0.2348 0.9846 35557TIP3 OH263244 8.143 1.413 2.600 0.4097 0.3858 0.3748 35557TIP3 H163245 8.128 1.460 2.683 -4.7412 -1.9752 1.1657 35557TIP3 H263246 8.160 1.323 2.627 -0.5201 -0.2538 -1.0848 35558TIP3 OH263247 1.864 6.585 4.657 -0.2544 -0.2767 0.3087 35558TIP3 H163248 1.903 6.646 4.595 0.0376 0.0871 0.8393 35558TIP3 H263249 1.938 6.531 4.688 -0.5530 -1.0958 -0.3626 35559TIP3 OH263250 7.510 6.464 2.453 0.6307 -0.9750 0.6530 35559TIP3 H163251 7.429 6.449 2.405 -0.3689 1.8017 1.2824 35559TIP3 H263252 7.508 6.557 2.475 3.0390 -1.2551 2.4682 35560TIP3 OH263253 11.214 5.190 2.691 0.3780 0.4095 0.4569 35560TIP3 H163254 11.268 5.125 2.646 2.1364 0.4923 2.2896 35560TIP3 H263255 11.124 5.166 2.670 1.0339 -1.7636 -0.0595 35561TIP3 OH263256 6.208 5.688 2.588 -0.4112 -0.0577 0.4219 35561TIP3 H163257 6.138 5.718 2.647 -1.9250 1.0569 -1.7964 35561TIP3 H263258 6.263 5.632 2.643 -3.4301 -1.6099 2.1238 35562TIP3 OH263259 3.608 3.138 0.192 0.1354 -0.1072 -0.6413 35562TIP3 H163260 3.571 3.202 0.254 1.1655 0.3652 -0.4945 35562TIP3 H263261 3.679 3.185 0.149 -0.3088 -0.5684 -1.9121 35563TIP3 OH263262 2.535 8.588 0.498 -1.2381 0.3332 -0.0456 35563TIP3 H163263 2.440 8.588 0.492 -1.4066 0.3232 1.9130 35563TIP3 H263264 2.553 8.592 0.592 0.7000 0.6806 -0.3854 35564TIP3 OH263265 7.405 1.175 0.246 0.4395 -0.3009 -0.5080 35564TIP3 H163266 7.433 1.238 0.313 0.6814 0.9618 -1.7628 35564TIP3 H263267 7.310 1.174 0.253 0.4466 0.0357 -0.3343 35565TIP3 OH263268 8.494 8.917 0.520 0.2018 -0.3792 -0.0796 35565TIP3 H163269 8.534 8.830 0.521 1.0871 0.0234 -0.0658 35565TIP3 H263270 8.568 8.978 0.514 -0.3463 0.4201 0.9982 35566TIP3 OH263271 6.687 3.338 12.891 0.0570 0.0548 0.3761 35566TIP3 H163272 6.686 3.244 12.910 0.3716 -0.2157 -0.8859 35566TIP3 H263273 6.614 3.351 12.831 0.8212 0.3706 -0.5124 35567TIP3 OH263274 10.462 6.060 2.891 -0.1118 -0.4272 0.0085 35567TIP3 H163275 10.492 6.051 2.982 0.7048 -1.4978 -0.3443 35567TIP3 H263276 10.421 6.146 2.888 1.6653 0.5213 0.8987 35568TIP3 OH263277 7.306 9.310 2.008 -0.3510 0.0019 -0.0153 35568TIP3 H163278 7.241 9.282 1.944 -0.4824 0.5745 -0.1348 35568TIP3 H263279 7.371 9.240 2.008 -0.1642 0.1694 -1.0352 35569TIP3 OH263280 7.348 8.024 1.859 -0.8578 -0.2648 0.1891 35569TIP3 H163281 7.430 7.995 1.819 0.5737 1.9856 1.2319 35569TIP3 H263282 7.294 7.946 1.865 0.9493 -1.6952 -1.1635 35570TIP3 OH263283 7.881 3.789 12.959 -0.0628 0.2601 0.0384 35570TIP3 H163284 7.886 3.866 13.015 -1.9282 -0.0336 0.6858 35570TIP3 H263285 7.791 3.757 12.971 0.5500 -1.7895 -0.4935 35571TIP3 OH263286 9.267 9.235 11.925 0.3792 0.1606 0.1290 35571TIP3 H163287 9.352 9.228 11.882 -0.9871 -0.8582 -2.6176 35571TIP3 H263288 9.238 9.145 11.936 -1.4823 0.4901 -1.5370 35572TIP3 OH263289 6.991 5.397 1.745 -0.2194 0.1194 0.0893 35572TIP3 H163290 7.064 5.387 1.684 -1.4952 -0.9065 -1.3369 35572TIP3 H263291 6.960 5.486 1.732 -0.6422 -0.1673 -0.9908 35573TIP3 OH263292 3.515 5.564 3.787 -0.1048 0.1360 -0.1617 35573TIP3 H163293 3.585 5.629 3.794 -0.0283 -0.1113 2.4503 35573TIP3 H263294 3.561 5.480 3.786 -0.3066 0.0086 0.5688 35574TIP3 OH263295 10.417 4.559 2.268 -0.6358 0.5923 0.3484 35574TIP3 H163296 10.372 4.551 2.184 0.5897 1.5715 -0.4459 35574TIP3 H263297 10.348 4.582 2.330 -1.4408 0.7468 -0.5673 35575TIP3 OH263298 2.330 2.850 0.964 -0.0065 -0.1569 0.1617 35575TIP3 H163299 2.408 2.832 0.913 0.7020 1.5276 0.5772 35575TIP3 H263300 2.316 2.944 0.954 -1.3695 -0.2432 0.9668 35576TIP3 OH263301 8.050 7.753 1.669 -0.2694 0.1635 -0.1441 35576TIP3 H163302 8.144 7.762 1.656 -0.2388 -1.0639 -0.9714 35576TIP3 H263303 8.032 7.800 1.750 1.2928 -0.7275 0.7681 35577TIP3 OH263304 2.780 6.318 1.602 0.7200 -0.3980 -0.1866 35577TIP3 H163305 2.861 6.267 1.597 1.1868 0.3712 -0.5260 35577TIP3 H263306 2.809 6.408 1.616 -0.0109 0.1718 -2.1290 35578TIP3 OH263307 0.848 10.090 1.734 -0.7019 0.4807 0.0850 35578TIP3 H163308 0.886 10.107 1.821 2.4288 0.9538 -1.2341 35578TIP3 H263309 0.813 10.175 1.706 1.2182 1.1850 -0.3499 35579TIP3 OH263310 10.941 5.281 4.828 0.1692 0.0607 0.1301 35579TIP3 H163311 10.965 5.260 4.738 2.0533 2.0418 0.0799 35579TIP3 H263312 11.024 5.291 4.874 -0.7101 0.6667 1.6812 35580TIP3 OH263313 6.200 9.467 1.604 0.5875 0.5719 0.1659 35580TIP3 H163314 6.168 9.533 1.666 -0.7857 1.5144 -1.4630 35580TIP3 H263315 6.284 9.502 1.573 -1.2030 2.9838 -2.5183 35581TIP3 OH263316 10.145 8.066 10.958 -0.5051 0.3632 -0.5688 35581TIP3 H163317 10.066 8.016 10.979 -0.6639 -0.4503 -2.8265 35581TIP3 H263318 10.140 8.144 11.013 -2.8969 0.3344 -0.6728 35582TIP3 OH263319 5.064 2.748 0.983 0.7719 -0.4237 0.5095 35582TIP3 H163320 4.989 2.795 1.020 -1.2645 -1.8888 -1.4473 35582TIP3 H263321 5.060 2.661 1.023 -0.3029 -1.3878 -1.5194 35583TIP3 OH263322 2.711 8.757 4.398 0.0008 0.2887 0.0200 35583TIP3 H163323 2.711 8.826 4.332 0.3330 0.1332 -0.1493 35583TIP3 H263324 2.668 8.795 4.474 0.7380 0.8914 0.1412 35584TIP3 OH263325 11.562 8.959 4.513 -0.0403 -0.0066 0.4966 35584TIP3 H163326 11.647 8.996 4.489 -0.3590 0.4074 -0.0227 35584TIP3 H263327 11.522 9.026 4.569 -0.3629 0.1864 0.0519 35585TIP3 OH263328 4.202 9.926 13.081 -0.8042 -0.5915 -0.3640 35585TIP3 H163329 4.217 9.839 13.043 -1.4942 -1.1809 0.6661 35585TIP3 H263330 4.117 9.953 13.046 -0.2534 0.0309 -1.2866 35586TIP3 OH263331 0.188 10.291 0.156 0.3273 0.0950 0.1208 35586TIP3 H163332 0.221 10.221 0.099 0.7126 0.3607 0.0189 35586TIP3 H263333 0.260 10.353 0.163 -0.6138 1.4144 -1.2935 35587TIP3 OH263334 1.674 0.500 12.340 -0.4533 -0.0735 0.0245 35587TIP3 H163335 1.622 0.523 12.263 -0.0727 1.2103 0.1237 35587TIP3 H263336 1.614 0.508 12.413 -0.7254 -0.9488 -0.1003 35588TIP3 OH263337 7.390 8.137 0.656 0.3771 0.5538 -0.2600 35588TIP3 H163338 7.298 8.157 0.642 0.1843 -0.9063 -1.1962 35588TIP3 H263339 7.437 8.211 0.616 -0.3523 1.2641 0.1597 35589TIP3 OH263340 2.894 11.450 1.533 0.1233 -0.1318 0.3420 35589TIP3 H163341 2.983 11.468 1.564 -0.2473 2.2000 0.2881 35589TIP3 H263342 2.843 11.434 1.612 0.1387 0.9780 0.5965 35590TIP3 OH263343 6.995 8.498 2.110 -0.0567 -0.1358 -0.1116 35590TIP3 H163344 6.983 8.547 2.029 -0.2421 -0.4295 -0.2622 35590TIP3 H263345 7.088 8.509 2.131 -0.2389 0.8733 0.2379 35591TIP3 OH263346 0.968 9.632 3.502 -0.7286 -0.0917 0.5372 35591TIP3 H163347 1.020 9.711 3.517 -1.1774 0.0075 1.6713 35591TIP3 H263348 1.023 9.560 3.531 -0.1457 -0.2604 -0.9117 35592TIP3 OH263349 0.768 0.609 0.560 -0.1745 0.5033 0.0338 35592TIP3 H163350 0.788 0.571 0.474 -1.1041 -0.8540 0.3880 35592TIP3 H263351 0.674 0.595 0.571 -0.3775 2.1215 0.5933 35593TIP3 OH263352 5.771 1.970 12.045 0.6355 -0.3802 -0.2562 35593TIP3 H163353 5.676 1.983 12.047 0.6394 -0.2438 -0.9751 35593TIP3 H263354 5.805 2.049 12.002 1.2353 0.4332 1.5885 35594TIP3 OH263355 6.990 3.581 2.727 0.7455 0.2079 0.0652 35594TIP3 H163356 6.965 3.534 2.648 1.0127 2.0674 -1.2068 35594TIP3 H263357 6.910 3.624 2.756 0.7705 -0.0366 0.5128 35595TIP3 OH263358 1.525 4.036 11.765 0.5077 -0.6330 -0.0413 35595TIP3 H163359 1.595 4.044 11.830 0.8505 -0.6365 -0.4078 35595TIP3 H263360 1.569 4.046 11.681 -0.0284 0.0634 -0.2570 35596TIP3 OH263361 5.040 7.158 11.571 -0.3774 -0.1563 -0.7946 35596TIP3 H163362 4.969 7.110 11.612 -0.2972 -0.5443 -1.1072 35596TIP3 H263363 5.000 7.239 11.540 -0.4714 0.0789 -0.0865 35597TIP3 OH263364 1.751 9.655 4.528 0.0684 0.2963 0.0227 35597TIP3 H163365 1.694 9.701 4.466 -2.1147 -1.8185 0.3019 35597TIP3 H263366 1.743 9.706 4.609 -0.3369 0.8141 -0.3330 35598TIP3 OH263367 3.955 9.321 11.842 -0.5033 -0.4869 -0.5252 35598TIP3 H163368 4.046 9.316 11.869 -0.7163 0.2821 0.3803 35598TIP3 H263369 3.931 9.413 11.853 -1.8750 -0.9637 0.9780 35599TIP3 OH263370 9.553 9.687 4.295 -0.5220 0.4686 -0.0441 35599TIP3 H163371 9.582 9.669 4.385 0.2403 -0.1157 -0.3989 35599TIP3 H263372 9.502 9.610 4.271 -2.1517 1.3479 0.4593 35600TIP3 OH263373 7.616 9.579 2.855 -0.5148 0.5909 -0.1909 35600TIP3 H163374 7.524 9.556 2.840 -0.9062 1.4783 0.7995 35600TIP3 H263375 7.661 9.546 2.777 -1.3967 -1.3892 0.0702 35601TIP3 OH263376 1.074 1.346 10.868 -0.2730 0.3407 -0.1526 35601TIP3 H163377 1.130 1.339 10.791 0.8192 1.0375 0.5538 35601TIP3 H263378 1.077 1.259 10.908 1.2721 0.6760 0.5153 35602TIP3 OH263379 0.747 9.735 5.020 0.4172 -0.2065 0.3934 35602TIP3 H163380 0.671 9.680 5.037 0.7129 0.1071 3.1952 35602TIP3 H263381 0.803 9.682 4.963 -1.2762 -0.9510 -0.6505 35603TIP3 OH263382 4.658 4.473 11.585 -1.1753 0.2277 0.2243 35603TIP3 H163383 4.679 4.443 11.496 0.2507 -2.0143 1.2195 35603TIP3 H263384 4.729 4.532 11.608 -1.0944 0.1533 0.1682 35604TIP3 OH263385 7.433 0.975 0.588 -0.0435 0.1435 0.1356 35604TIP3 H163386 7.393 0.932 0.663 -1.0268 -0.5775 -0.7609 35604TIP3 H263387 7.495 1.037 0.625 -2.2241 1.5500 1.6500 35605TIP3 OH263388 6.554 10.563 10.506 0.1725 -0.3070 0.3084 35605TIP3 H163389 6.615 10.568 10.579 0.2411 -1.8199 0.3923 35605TIP3 H263390 6.604 10.595 10.431 1.6500 -2.8544 0.0797 35606TIP3 OH263391 11.387 9.461 2.268 0.2188 0.0679 -0.1771 35606TIP3 H163392 11.363 9.520 2.198 -2.8361 -0.0543 0.6137 35606TIP3 H263393 11.335 9.382 2.252 1.1168 -0.8118 1.0161 35607TIP3 OH263394 9.446 2.021 13.436 0.3512 -0.1791 1.1504 35607TIP3 H163395 9.495 2.070 13.370 -0.3600 -1.5002 -0.4294 35607TIP3 H263396 9.513 1.971 13.483 0.7896 0.0962 0.8298 35608TIP3 OH263397 9.065 11.322 4.593 0.0083 0.5928 0.2302 35608TIP3 H163398 9.031 11.353 4.509 0.5500 0.7779 0.0735 35608TIP3 H263399 9.123 11.393 4.623 1.2406 -0.2440 -0.1156 35609TIP3 OH263400 8.670 1.601 3.837 0.7805 -0.4947 -0.1489 35609TIP3 H163401 8.716 1.557 3.909 -0.9692 0.9625 1.9862 35609TIP3 H263402 8.691 1.693 3.848 -0.9714 -0.0326 -0.3538 35610TIP3 OH263403 7.381 6.004 11.899 -0.2343 -0.2991 0.1201 35610TIP3 H163404 7.393 6.018 11.993 -0.3692 0.4198 0.0354 35610TIP3 H263405 7.436 5.928 11.879 -1.0479 -1.1484 0.9776 35611TIP3 OH263406 9.111 6.828 0.324 -0.3667 -0.6402 0.1033 35611TIP3 H163407 9.045 6.830 0.393 0.6781 -0.6547 1.1305 35611TIP3 H263408 9.159 6.910 0.334 1.3284 -1.6907 0.9576 35612TIP3 OH263409 10.647 9.526 3.787 -0.2370 -0.2319 -0.1276 35612TIP3 H163410 10.612 9.614 3.801 1.1598 0.0281 2.3880 35612TIP3 H263411 10.592 9.490 3.717 0.1168 3.1177 -2.3893 35613TIP3 OH263412 8.399 2.101 2.595 0.3117 -0.0010 0.9447 35613TIP3 H163413 8.343 2.092 2.672 -1.1653 1.3359 0.1002 35613TIP3 H263414 8.483 2.130 2.629 0.0531 -0.6089 2.1379 35614TIP3 OH263415 2.967 0.551 8.771 0.1421 0.1519 -0.5844 35614TIP3 H163416 2.896 0.550 8.706 0.0756 0.0698 -0.5099 35614TIP3 H263417 2.993 0.643 8.775 0.3996 0.1012 -1.0024 35615TIP3 OH263418 4.652 0.496 2.671 0.2695 -0.2242 0.1692 35615TIP3 H163419 4.583 0.442 2.632 -0.0206 0.6069 -0.4860 35615TIP3 H263420 4.605 0.569 2.710 0.8391 0.9483 -1.2620 35616TIP3 OH263421 3.857 8.811 10.493 -0.1133 -0.5570 -0.0152 35616TIP3 H163422 3.774 8.796 10.539 -0.5921 0.3565 -0.5509 35616TIP3 H263423 3.840 8.887 10.438 0.8824 -0.7842 -0.6537 35617TIP3 OH263424 3.569 4.179 3.427 0.6099 0.3414 0.5895 35617TIP3 H163425 3.494 4.230 3.457 -0.8275 -0.3814 -1.5524 35617TIP3 H263426 3.630 4.243 3.392 0.2029 0.8176 0.7483 35618TIP3 OH263427 8.916 10.846 11.248 0.4610 0.3686 -0.0329 35618TIP3 H163428 8.952 10.872 11.163 0.9904 -0.6527 -0.1449 35618TIP3 H263429 8.880 10.926 11.285 -0.5664 0.6731 -1.5959 35619TIP3 OH263430 9.844 5.786 2.095 0.2413 -0.0446 0.6019 35619TIP3 H163431 9.814 5.800 2.184 -1.5089 -1.0358 0.2194 35619TIP3 H263432 9.869 5.693 2.093 -1.6632 -0.5844 -0.4073 35620TIP3 OH263433 9.838 1.673 2.761 0.5552 -0.3268 -0.3852 35620TIP3 H163434 9.813 1.592 2.804 -0.3772 1.3760 2.5974 35620TIP3 H263435 9.920 1.652 2.716 0.5554 -2.7911 0.6260 35621TIP3 OH263436 7.186 4.083 11.974 0.2337 -0.2766 0.1141 35621TIP3 H163437 7.180 3.992 11.946 -1.1357 -0.2369 0.1953 35621TIP3 H263438 7.126 4.090 12.048 2.5218 0.0220 2.0590 35622TIP3 OH263439 11.527 5.113 4.280 -0.4461 -0.7162 0.4378 35622TIP3 H163440 11.561 5.071 4.201 0.2600 0.0768 0.3014 35622TIP3 H263441 11.452 5.060 4.306 -0.5031 -1.1554 -0.5977 35623TIP3 OH263442 4.973 9.989 9.554 -0.3217 -0.3021 0.1306 35623TIP3 H163443 4.963 9.981 9.459 1.3525 -0.1960 -0.0913 35623TIP3 H263444 4.983 9.899 9.585 -0.1477 -0.2961 0.0966 35624TIP3 OH263445 9.978 11.450 4.252 -0.3220 0.0334 0.7277 35624TIP3 H163446 9.950 11.528 4.204 -1.6095 -0.9874 -0.2683 35624TIP3 H263447 10.009 11.390 4.183 -0.1429 -0.6389 1.3812 35625TIP3 OH263448 2.096 1.035 12.543 -1.2079 -0.3922 0.1868 35625TIP3 H163449 2.176 0.989 12.517 1.0779 1.8851 2.6047 35625TIP3 H263450 2.071 0.993 12.625 -1.4311 0.0776 0.3599 35626TIP3 OH263451 10.988 6.354 0.060 -0.0337 -0.7117 -0.0460 35626TIP3 H163452 11.002 6.261 0.037 0.0218 -0.7149 -0.0004 35626TIP3 H263453 11.075 6.393 0.055 -0.0103 -0.7256 0.2232 35627TIP3 OH263454 4.318 0.146 4.901 -0.5742 -0.4402 -0.3009 35627TIP3 H163455 4.272 0.076 4.855 0.1883 0.1879 -2.0842 35627TIP3 H263456 4.318 0.219 4.840 1.8520 -0.0852 0.0332 35628TIP3 OH263457 4.188 0.355 12.077 0.3866 -0.2062 0.1780 35628TIP3 H163458 4.097 0.361 12.106 0.3903 -0.3589 0.2212 35628TIP3 H263459 4.184 0.371 11.982 0.2328 -0.8715 0.0647 35629TIP3 OH263460 3.676 8.361 0.845 0.9033 -0.0250 0.2670 35629TIP3 H163461 3.718 8.304 0.781 -1.4216 0.1084 -1.5191 35629TIP3 H263462 3.596 8.315 0.870 -0.3553 1.7904 -0.2078 35630TIP3 OH263463 0.556 10.096 8.946 0.4436 0.0070 -0.2302 35630TIP3 H163464 0.575 10.003 8.941 -0.3861 -0.2313 0.8044 35630TIP3 H263465 0.642 10.138 8.949 0.8222 -0.8236 0.8586 35631TIP3 OH263466 10.608 0.371 2.302 0.5765 0.2276 -0.1785 35631TIP3 H163467 10.653 0.302 2.350 0.8891 1.1285 0.8727 35631TIP3 H263468 10.666 0.447 2.311 -0.3669 0.9632 -0.2120 35632TIP3 OH263469 3.847 10.989 2.955 -0.4256 -0.4219 0.6152 35632TIP3 H163470 3.812 11.056 3.014 -1.4409 -1.0580 0.7575 35632TIP3 H263471 3.855 10.911 3.010 -0.5851 -0.7957 0.1053 35633TIP3 OH263472 1.188 9.306 3.439 -0.5992 0.2229 0.0599 35633TIP3 H163473 1.256 9.327 3.376 -0.5544 1.9774 0.6447 35633TIP3 H263474 1.234 9.295 3.522 -0.7658 -1.1156 -0.0030 35634TIP3 OH263475 9.545 9.572 0.868 0.2824 -0.1542 0.1363 35634TIP3 H163476 9.489 9.551 0.942 -2.3008 1.6433 -1.1783 35634TIP3 H263477 9.520 9.511 0.799 -0.2398 0.7803 -0.5250 35635TIP3 OH263478 0.628 10.619 10.995 0.4126 -0.1662 0.1548 35635TIP3 H163479 0.658 10.643 10.907 -0.6192 0.4933 -0.0517 35635TIP3 H263480 0.652 10.694 11.050 -0.8512 0.4127 -0.0328 35636TIP3 OH263481 2.899 11.394 11.659 -0.1636 -0.1550 0.9233 35636TIP3 H163482 2.904 11.441 11.576 -1.4113 -1.3594 0.1011 35636TIP3 H263483 2.983 11.349 11.667 0.1089 0.2737 0.5052 35637TIP3 OH263484 10.462 5.985 1.678 0.2331 0.3948 -0.2628 35637TIP3 H163485 10.500 6.058 1.628 0.7177 0.6149 0.4127 35637TIP3 H263486 10.517 5.978 1.756 -0.8376 0.4112 0.5201 35638TIP3 OH263487 3.164 11.091 3.451 0.4482 0.2145 0.1210 35638TIP3 H163488 3.203 11.041 3.380 0.9016 0.3374 0.2843 35638TIP3 H263489 3.101 11.148 3.408 0.4668 0.0385 -0.1446 35639TIP3 OH263490 5.315 11.287 2.175 0.1375 0.7141 -0.1142 35639TIP3 H163491 5.267 11.208 2.197 0.1515 0.4616 -0.9432 35639TIP3 H263492 5.274 11.319 2.094 -1.1480 2.6446 1.2093 35640TIP3 OH263493 9.934 2.262 13.325 0.1010 -0.1066 -0.4096 35640TIP3 H163494 9.915 2.350 13.358 0.2566 -0.1943 -0.0821 35640TIP3 H263495 9.970 2.277 13.237 3.0216 0.3878 0.7711 35641TIP3 OH263496 5.639 0.560 0.871 0.0632 0.2412 0.6648 35641TIP3 H163497 5.601 0.479 0.905 2.4949 -0.8632 0.9833 35641TIP3 H263498 5.631 0.622 0.943 -3.0165 0.8095 -0.0227 35642TIP3 OH263499 6.595 3.164 2.731 -0.0620 -0.1202 -0.5001 35642TIP3 H163500 6.648 3.094 2.768 -0.2672 -1.2011 -2.1445 35642TIP3 H263501 6.526 3.119 2.681 0.4422 1.1790 -2.5058 35643TIP3 OH263502 1.884 8.696 4.551 0.0214 0.2459 -0.8887 35643TIP3 H163503 1.808 8.746 4.578 0.7924 0.1254 1.8065 35643TIP3 H263504 1.853 8.606 4.545 -0.2420 0.3226 -0.6666 35644TIP3 OH263505 0.766 -0.011 12.989 -0.3862 -0.2600 -0.2104 35644TIP3 H163506 0.799 0.040 13.064 -1.3373 1.0592 -0.6440 35644TIP3 H263507 0.791 0.041 12.913 1.3091 -1.9989 -0.9371 35645TIP3 OH263508 0.676 6.617 11.698 0.3577 0.5717 0.3694 35645TIP3 H163509 0.595 6.606 11.649 -0.3985 1.2563 1.4131 35645TIP3 H263510 0.687 6.712 11.705 2.9597 0.5885 -2.4352 35646TIP3 OH263511 1.573 8.735 2.017 -0.5623 0.0182 0.1114 35646TIP3 H163512 1.597 8.648 1.984 -2.0335 0.5863 -2.8306 35646TIP3 H263513 1.532 8.718 2.101 1.6942 -1.7944 0.9433 35647TIP3 OH263514 2.384 1.435 4.993 0.2673 0.7763 0.3436 35647TIP3 H163515 2.345 1.517 4.961 -1.3562 0.6222 1.7937 35647TIP3 H263516 2.318 1.369 4.973 -0.2975 0.4912 2.8305 35648TIP3 OH263517 5.140 1.790 1.848 0.0322 -0.0841 0.6405 35648TIP3 H163518 5.140 1.698 1.822 1.4524 -0.2015 0.9635 35648TIP3 H263519 5.223 1.802 1.894 -0.5509 1.1383 1.4337 35649TIP3 OH263520 9.974 2.827 2.886 -0.0443 0.0739 -0.2957 35649TIP3 H163521 9.992 2.921 2.893 0.9308 -0.2085 2.3972 35649TIP3 H263522 10.051 2.790 2.843 -0.7873 0.5384 -2.1181 35650TIP3 OH263523 4.861 4.169 3.426 0.2020 -0.0994 -0.1856 35650TIP3 H163524 4.809 4.088 3.429 -1.3854 0.9061 0.1538 35650TIP3 H263525 4.871 4.194 3.517 -2.6613 2.1193 -0.3677 35651TIP3 OH263526 6.884 2.453 3.694 0.2737 -0.0777 0.3563 35651TIP3 H163527 6.921 2.521 3.750 -0.1404 -0.9567 1.7559 35651TIP3 H263528 6.931 2.373 3.720 2.1211 -0.0887 -2.5555 35652TIP3 OH263529 1.352 11.077 9.435 -0.1664 0.2265 0.5059 35652TIP3 H163530 1.434 11.115 9.465 -0.1262 -0.0430 0.7491 35652TIP3 H263531 1.375 11.031 9.353 -0.3584 1.3008 -0.1705 35653TIP3 OH263532 0.081 10.843 12.390 0.0003 0.3320 0.4183 35653TIP3 H163533 0.057 10.755 12.360 0.0600 0.4398 0.0449 35653TIP3 H263534 -0.002 10.882 12.418 -0.0181 0.1372 0.6426 35654TIP3 OH263535 0.171 5.738 3.303 -0.6048 0.4830 -0.5391 35654TIP3 H163536 0.127 5.663 3.344 0.0636 0.2114 -0.3149 35654TIP3 H263537 0.142 5.813 3.356 -0.5236 0.2604 -0.1719 35655TIP3 OH263538 6.314 1.233 1.424 0.3975 -0.0165 -0.2197 35655TIP3 H163539 6.224 1.263 1.432 0.3846 -0.1812 0.3000 35655TIP3 H263540 6.358 1.302 1.374 0.2631 0.6640 0.5699 35656TIP3 OH263541 6.730 9.950 4.456 -0.0279 -0.2692 0.4427 35656TIP3 H163542 6.824 9.938 4.473 -0.0162 -0.8534 0.0131 35656TIP3 H263543 6.693 9.973 4.541 0.7379 1.5243 0.3234 35657TIP3 OH263544 5.320 5.388 10.206 -0.0131 0.2207 0.0418 35657TIP3 H163545 5.299 5.366 10.116 1.7705 -1.5169 -0.0120 35657TIP3 H263546 5.323 5.304 10.252 1.2456 0.8458 1.1933 35658TIP3 OH263547 4.374 10.625 0.241 0.0289 -0.1772 0.6394 35658TIP3 H163548 4.297 10.659 0.196 -0.2835 0.0542 1.3349 35658TIP3 H263549 4.370 10.530 0.227 -0.7514 -0.2398 1.2234 35659TIP3 OH263550 4.576 1.534 3.467 -0.2212 0.2412 0.5025 35659TIP3 H163551 4.485 1.508 3.453 -0.2711 0.5635 0.2102 35659TIP3 H263552 4.577 1.576 3.552 -0.2045 -0.4120 0.8334 35660TIP3 OH263553 8.787 10.681 2.149 -0.2667 -0.3529 -0.4727 35660TIP3 H163554 8.777 10.742 2.075 -2.7632 0.2629 0.2739 35660TIP3 H263555 8.836 10.730 2.214 1.4371 -0.6927 -1.4307 35661TIP3 OH263556 7.991 6.481 3.000 -0.5550 0.0119 0.0484 35661TIP3 H163557 8.045 6.557 3.023 -0.2383 -0.5650 1.3198 35661TIP3 H263558 7.901 6.512 3.009 -0.5790 1.3184 -3.1669 35662TIP3 OH263559 11.236 2.062 2.813 0.2681 0.1568 0.2103 35662TIP3 H163560 11.321 2.101 2.792 0.4920 1.0014 2.3893 35662TIP3 H263561 11.248 1.969 2.797 1.5872 0.2704 0.3789 35663TIP3 OH263562 6.357 10.991 2.664 0.3484 0.8866 0.2819 35663TIP3 H163563 6.445 10.957 2.644 0.3793 0.8064 0.5551 35663TIP3 H263564 6.304 10.912 2.679 0.0881 0.9126 -0.4483 35664TIP3 OH263565 6.190 11.584 4.280 -0.5554 0.0609 -0.2457 35664TIP3 H163566 6.157 11.642 4.212 -1.1554 0.8639 0.7063 35664TIP3 H263567 6.245 11.639 4.335 0.9789 -0.8677 -0.7850 35665TIP3 OH263568 3.640 0.753 11.511 0.6353 0.2765 -0.5000 35665TIP3 H163569 3.598 0.807 11.444 0.5836 0.2447 -0.4933 35665TIP3 H263570 3.700 0.696 11.463 -0.3874 -0.6919 -0.6669 35666TIP3 OH263571 7.225 0.686 11.984 -0.0926 0.1884 -0.3764 35666TIP3 H163572 7.286 0.715 12.052 -0.7785 -1.8218 1.1839 35666TIP3 H263573 7.281 0.664 11.910 1.2077 -1.7137 1.0497 35667TIP3 OH263574 0.955 0.935 0.808 -0.2884 0.3455 -0.1689 35667TIP3 H163575 0.910 0.892 0.735 1.2378 -1.2839 -0.2181 35667TIP3 H263576 0.992 1.014 0.769 -2.4606 1.4024 -0.2655 35668TIP3 OH263577 7.738 11.210 3.092 -0.0785 0.4566 -0.3612 35668TIP3 H163578 7.698 11.216 3.179 -0.4146 0.5610 -0.5193 35668TIP3 H263579 7.788 11.291 3.083 0.1269 0.3502 -0.1812 35669TIP3 OH263580 2.311 4.137 13.393 0.3884 0.6235 -0.0652 35669TIP3 H163581 2.294 4.092 13.476 -0.0066 -0.7965 -0.8653 35669TIP3 H263582 2.358 4.217 13.418 0.8454 -0.0699 1.4663 35670TIP3 OH263583 2.882 2.202 0.088 0.0917 -0.2068 0.1562 35670TIP3 H163584 2.971 2.187 0.120 -0.2150 -1.7622 0.3453 35670TIP3 H263585 2.827 2.145 0.141 -0.8187 -0.4353 -0.9915 35671TIP3 OH263586 6.923 5.311 4.020 -1.1618 -0.4609 0.3823 35671TIP3 H163587 6.954 5.280 4.105 -0.8298 -2.3351 -0.3790 35671TIP3 H263588 6.831 5.334 4.035 -0.5716 1.3418 1.7137 35672TIP3 OH263589 9.906 8.035 2.266 -0.3243 0.4793 -0.7997 35672TIP3 H163590 9.983 8.065 2.218 -0.2139 -1.9733 -2.3326 35672TIP3 H263591 9.836 8.034 2.201 -1.0654 0.3870 -0.0240 35673TIP3 OH263592 2.539 10.462 2.349 0.0162 0.2665 -0.3174 35673TIP3 H163593 2.500 10.460 2.262 1.9761 1.7126 -1.2948 35673TIP3 H263594 2.497 10.536 2.393 -0.3057 0.1031 -0.3406 35674TIP3 OH263595 5.746 0.931 9.396 0.0742 -0.1791 0.1525 35674TIP3 H163596 5.788 0.846 9.404 0.6928 0.0533 -0.4751 35674TIP3 H263597 5.693 0.940 9.475 2.6735 0.2969 1.9782 35675TIP3 OH263598 9.068 2.881 1.354 0.3265 -0.2005 -0.1163 35675TIP3 H163599 9.112 2.829 1.421 0.0562 -0.1693 0.0864 35675TIP3 H263600 9.132 2.948 1.330 0.5706 -0.4512 -0.1766 35676TIP3 OH263601 10.601 4.153 1.388 0.1579 -0.2303 -0.0098 35676TIP3 H163602 10.613 4.241 1.351 -2.4198 0.9712 1.6690 35676TIP3 H263603 10.539 4.111 1.328 1.2371 -0.8765 -0.7019 35677TIP3 OH263604 8.988 9.800 12.927 0.0183 -0.5944 0.5346 35677TIP3 H163605 8.929 9.875 12.917 -1.0863 -1.4129 0.8021 35677TIP3 H263606 9.033 9.817 13.010 0.1152 -0.0068 0.3688 35678TIP3 OH263607 2.401 3.604 0.956 -0.0506 -0.1099 0.5701 35678TIP3 H163608 2.379 3.626 1.046 -2.2875 0.1997 0.0285 35678TIP3 H263609 2.345 3.662 0.903 3.1698 1.7292 -1.1279 35679TIP3 OH263610 4.144 10.041 4.645 0.3019 0.0188 -0.3866 35679TIP3 H163611 4.217 10.076 4.594 0.8986 0.7517 0.9303 35679TIP3 H263612 4.066 10.070 4.598 0.8318 1.2139 -0.5618 35680TIP3 OH263613 4.521 2.650 4.400 0.0096 0.3402 -0.3348 35680TIP3 H163614 4.495 2.687 4.316 0.0920 -0.0010 -0.5122 35680TIP3 H263615 4.589 2.586 4.378 0.7704 0.9744 0.0804 35681TIP3 OH263616 8.936 4.783 1.316 0.3652 0.0804 -0.5165 35681TIP3 H163617 8.890 4.862 1.346 -1.7692 -1.5981 1.0147 35681TIP3 H263618 8.915 4.717 1.383 2.4912 -1.6694 -1.4561 35682TIP3 OH263619 10.534 11.549 10.966 -0.3210 -0.0350 -0.1521 35682TIP3 H163620 10.502 11.461 10.946 0.9292 -0.2943 -1.1303 35682TIP3 H263621 10.527 11.556 11.061 -0.7378 -1.0737 -0.0950 35683TIP3 OH263622 3.867 2.089 13.197 -0.1009 -0.3265 0.0161 35683TIP3 H163623 3.912 2.149 13.257 -0.6603 1.7975 -1.6161 35683TIP3 H263624 3.779 2.079 13.235 0.1701 -0.6064 0.5937 35684TIP3 OH263625 8.108 11.442 2.830 -0.4027 -0.0316 0.5152 35684TIP3 H163626 8.055 11.521 2.821 -1.8346 -1.0739 -0.6793 35684TIP3 H263627 8.196 11.468 2.803 -0.7492 1.2574 0.5944 35685TIP3 OH263628 5.692 9.728 2.117 -0.0253 -0.4478 0.1907 35685TIP3 H163629 5.766 9.772 2.158 0.7277 0.7843 -2.3160 35685TIP3 H263630 5.721 9.638 2.104 0.3934 -0.3920 0.7436 35686TIP3 OH263631 3.518 8.360 0.173 0.0651 0.4373 -0.1211 35686TIP3 H163632 3.492 8.453 0.168 -0.9179 0.1284 -1.0740 35686TIP3 H263633 3.438 8.312 0.154 0.7466 -0.6122 -0.4086 35687TIP3 OH263634 0.994 1.239 4.811 0.0987 -0.0823 -0.3128 35687TIP3 H163635 0.919 1.292 4.785 0.3325 0.3780 -0.0584 35687TIP3 H263636 0.987 1.230 4.906 -0.4772 -1.3468 -0.4441 35688TIP3 OH263637 7.680 3.372 3.306 -0.6890 0.6370 -0.1643 35688TIP3 H163638 7.608 3.412 3.256 -1.3569 -0.2065 0.0895 35688TIP3 H263639 7.759 3.403 3.263 -1.2367 0.1370 -1.5908 35689TIP3 OH263640 1.530 4.200 3.071 -0.6811 0.0900 0.5573 35689TIP3 H163641 1.477 4.279 3.076 0.3585 0.8206 0.3623 35689TIP3 H263642 1.549 4.191 2.978 -3.7004 -2.4180 0.0047 35690TIP3 OH263643 5.148 3.971 10.502 0.4358 0.1862 0.1429 35690TIP3 H163644 5.233 4.012 10.514 0.8942 -0.8896 0.7432 35690TIP3 H263645 5.164 3.877 10.515 -0.3848 -0.3301 -2.0277 35691TIP3 OH263646 4.234 7.671 3.347 -0.4035 0.0420 -0.1286 35691TIP3 H163647 4.180 7.592 3.349 -0.1204 -0.1352 0.6020 35691TIP3 H263648 4.266 7.681 3.436 0.7701 0.1509 -0.5495 35692TIP3 OH263649 2.308 3.591 1.221 0.0976 -0.2519 -0.2615 35692TIP3 H163650 2.256 3.513 1.244 0.8058 -0.0079 2.5790 35692TIP3 H263651 2.390 3.580 1.270 -0.1867 2.6970 1.0788 35693TIP3 OH263652 6.606 6.332 1.124 -0.0098 -0.5372 0.4416 35693TIP3 H163653 6.645 6.406 1.077 1.1677 0.6307 3.0436 35693TIP3 H263654 6.653 6.256 1.091 0.5977 0.1932 -0.4383 35694TIP3 OH263655 6.247 9.828 1.433 0.1107 0.1642 -0.1481 35694TIP3 H163656 6.181 9.764 1.405 0.6050 -0.2090 -0.4784 35694TIP3 H263657 6.331 9.784 1.416 0.4432 0.1329 1.4115 35695TIP3 OH263658 3.109 3.055 1.495 -0.1347 0.1279 -0.0244 35695TIP3 H163659 3.121 3.148 1.517 0.3438 0.5533 -1.9576 35695TIP3 H263660 3.033 3.028 1.547 0.3883 1.2766 1.4219 35696TIP3 OH263661 5.010 0.911 4.353 0.1522 -0.5235 -0.5562 35696TIP3 H163662 5.049 0.970 4.288 -0.3128 -0.0144 -0.3788 35696TIP3 H263663 4.918 0.904 4.326 -0.0633 -0.2376 0.1019 35697TIP3 OH263664 6.797 6.292 3.498 0.2571 0.1959 -0.0495 35697TIP3 H163665 6.781 6.376 3.542 0.8083 -0.1108 0.7728 35697TIP3 H263666 6.888 6.298 3.469 0.2978 -0.1178 0.0153 35698TIP3 OH263667 6.581 8.094 3.310 0.1016 0.4679 -0.3283 35698TIP3 H163668 6.617 8.113 3.223 1.9724 -0.9249 0.0750 35698TIP3 H263669 6.582 7.999 3.316 -2.3061 0.4036 0.3538 35699TIP3 OH263670 9.073 8.918 4.044 0.2148 0.0584 0.2677 35699TIP3 H163671 9.005 8.852 4.034 1.3331 -1.2161 0.6800 35699TIP3 H263672 9.100 8.911 4.136 0.7281 0.7042 0.1761 35700TIP3 OH263673 3.462 2.407 1.994 -0.0456 0.4992 0.3740 35700TIP3 H163674 3.482 2.389 1.902 0.5943 0.8277 0.4433 35700TIP3 H263675 3.401 2.337 2.020 0.6284 -0.2348 0.0056 35701TIP3 OH263676 2.406 11.216 3.837 -0.3563 -0.2829 0.3624 35701TIP3 H163677 2.371 11.203 3.926 -0.2693 1.8507 0.7709 35701TIP3 H263678 2.477 11.279 3.849 -0.5677 0.3025 -1.2642 35702TIP3 OH263679 7.679 9.556 11.889 -0.1755 0.1317 0.0386 35702TIP3 H163680 7.702 9.649 11.880 0.0596 -0.0536 -1.4988 35702TIP3 H263681 7.746 9.510 11.838 -0.4608 -0.8742 0.5523 35703TIP3 OH263682 6.506 7.869 4.394 -0.2104 0.1688 0.0742 35703TIP3 H163683 6.597 7.846 4.380 0.4114 0.5863 2.8677 35703TIP3 H263684 6.507 7.964 4.405 -0.7926 0.0779 1.0642 35704TIP3 OH263685 7.698 8.590 10.119 -0.1977 0.0612 -0.0727 35704TIP3 H163686 7.629 8.626 10.176 -0.1801 0.4466 -0.2914 35704TIP3 H263687 7.705 8.653 10.048 -0.3397 -0.5079 -0.6007 35705TIP3 OH263688 1.054 2.904 1.754 1.0487 -0.6121 0.1795 35705TIP3 H163689 0.973 2.886 1.803 1.5714 -0.2236 1.2228 35705TIP3 H263690 1.032 2.979 1.699 0.9239 0.0324 1.0853 35706TIP3 OH263691 5.416 11.519 3.564 0.3382 0.1046 0.4678 35706TIP3 H163692 5.455 11.494 3.648 -1.7592 0.2374 1.5531 35706TIP3 H263693 5.475 11.584 3.528 1.9106 -0.8236 1.2636 35707TIP3 OH263694 2.968 1.502 0.271 0.4399 -0.1612 0.7736 35707TIP3 H163695 3.039 1.527 0.212 -0.5969 1.8038 0.2788 35707TIP3 H263696 2.940 1.416 0.239 2.7859 -1.1578 1.2216 35708TIP3 OH263697 4.064 10.932 12.342 -0.2379 0.0958 -0.1068 35708TIP3 H163698 4.007 10.895 12.275 1.1261 -1.5528 -0.4101 35708TIP3 H263699 4.039 11.025 12.346 -2.4760 -0.4097 -0.6550 35709TIP3 OH263700 5.599 1.392 4.853 0.4364 -0.1235 -0.1039 35709TIP3 H163701 5.627 1.483 4.841 -0.4024 0.1205 -0.2600 35709TIP3 H263702 5.519 1.398 4.904 1.1041 -0.8658 1.0792 35710TIP3 OH263703 1.791 6.142 12.334 -0.0476 -0.4895 0.1746 35710TIP3 H163704 1.721 6.114 12.393 -2.9812 0.4293 -2.5947 35710TIP3 H263705 1.829 6.060 12.303 -1.8698 -1.1574 -0.4113 35711TIP3 OH263706 1.168 6.931 0.988 0.2494 0.7305 0.2191 35711TIP3 H163707 1.168 6.922 1.083 -1.4176 -2.1743 0.0725 35711TIP3 H263708 1.132 7.018 0.972 -0.5587 0.8371 2.2550 35712TIP3 OH263709 0.582 8.444 0.108 0.9133 0.1389 0.0100 35712TIP3 H163710 0.677 8.436 0.099 0.8090 -0.9184 -0.2541 35712TIP3 H263711 0.559 8.377 0.172 0.2039 -0.4296 -0.8249 35713TIP3 OH263712 4.258 11.418 12.759 0.4833 -0.1985 0.2194 35713TIP3 H163713 4.219 11.489 12.709 -1.3139 -1.3706 -0.1391 35713TIP3 H263714 4.187 11.384 12.813 1.6324 -0.8925 1.3657 35714TIP3 OH263715 5.057 10.197 1.438 0.3610 -0.2543 0.4417 35714TIP3 H163716 5.140 10.150 1.436 0.1515 -0.6201 0.3786 35714TIP3 H263717 4.997 10.144 1.386 0.4092 0.6278 -0.5512 35715TIP3 OH263718 3.860 0.183 1.104 0.4972 -0.1939 -0.6091 35715TIP3 H163719 3.834 0.160 1.015 3.4131 1.2543 -1.9894 35715TIP3 H263720 3.949 0.149 1.112 0.8110 0.9201 1.2552 35716TIP3 OH263721 6.728 9.721 2.260 0.1700 -0.6227 0.5550 35716TIP3 H163722 6.645 9.676 2.246 -0.0551 0.0909 -0.4872 35716TIP3 H263723 6.792 9.668 2.211 0.3793 -1.2669 1.4950 35717TIP3 OH263724 7.607 7.289 2.278 0.2592 -0.1657 0.1957 35717TIP3 H163725 7.612 7.349 2.204 -0.5185 -0.5216 -0.1592 35717TIP3 H263726 7.583 7.205 2.239 -0.3394 -0.3160 0.8768 35718TIP3 OH263727 4.867 3.910 3.749 0.0286 0.1564 0.1921 35718TIP3 H163728 4.946 3.887 3.701 -1.8776 -1.5924 -2.3785 35718TIP3 H263729 4.850 4.001 3.725 1.0848 0.4512 0.5401 35719TIP3 OH263730 6.774 7.350 2.528 0.2858 -0.1658 -0.2228 35719TIP3 H163731 6.715 7.336 2.454 -0.0757 -1.7504 0.3248 35719TIP3 H263732 6.794 7.261 2.560 2.3104 0.3533 0.1160 35720TIP3 OH263733 4.708 9.915 4.671 -0.2659 0.5268 -0.1736 35720TIP3 H163734 4.710 9.915 4.767 0.1920 -1.0079 -0.1688 35720TIP3 H263735 4.769 9.984 4.646 2.0187 -1.0836 0.6482 35721TIP3 OH263736 3.833 0.547 4.055 0.3035 0.2121 0.4432 35721TIP3 H163737 3.788 0.510 4.131 -0.3619 2.1488 1.0516 35721TIP3 H263738 3.764 0.591 4.006 1.2844 2.1212 0.6881 35722TIP3 OH263739 10.605 5.262 1.084 -0.7921 0.3575 0.3726 35722TIP3 H163740 10.572 5.333 1.029 0.1415 0.0572 -0.6107 35722TIP3 H263741 10.527 5.229 1.129 -1.1823 2.2644 1.2040 35723TIP3 OH263742 11.167 10.921 1.278 -0.1357 0.0819 -0.3563 35723TIP3 H163743 11.109 10.870 1.334 -0.1033 0.4476 0.0098 35723TIP3 H263744 11.109 10.963 1.215 -0.1587 -0.4343 -0.6923 35724TIP3 OH263745 10.050 2.295 12.220 -0.0136 -0.1684 0.0241 35724TIP3 H163746 10.081 2.309 12.309 -1.2608 0.4792 0.3809 35724TIP3 H263747 9.975 2.236 12.230 0.3974 -0.8366 -0.6972 35725TIP3 OH263748 10.462 7.604 10.927 0.2884 0.3111 0.3851 35725TIP3 H163749 10.452 7.698 10.917 -0.2015 0.3235 0.9210 35725TIP3 H263750 10.432 7.586 11.016 -1.6313 -0.6218 -0.3841 35726TIP3 OH263751 1.271 0.649 4.587 0.0936 -0.3007 0.6558 35726TIP3 H163752 1.272 0.667 4.681 -0.8708 2.2658 0.2587 35726TIP3 H263753 1.254 0.734 4.547 -0.0786 -1.4266 -1.8294 35727TIP3 OH263754 2.237 8.127 10.807 -0.2993 -0.0042 -0.5916 35727TIP3 H163755 2.187 8.048 10.830 0.2832 -0.0700 0.5246 35727TIP3 H263756 2.285 8.148 10.886 -2.2052 2.8655 -0.0765 35728TIP3 OH263757 5.020 9.645 0.936 -0.4422 -0.0495 0.2360 35728TIP3 H163758 4.982 9.570 0.981 -1.0824 0.1722 0.0771 35728TIP3 H263759 4.945 9.698 0.909 -0.0315 0.2846 -0.2865 35729TIP3 OH263760 9.528 3.882 2.289 0.2307 -0.0850 -0.0331 35729TIP3 H163761 9.538 3.970 2.252 0.9388 0.2729 0.9792 35729TIP3 H263762 9.530 3.824 2.212 1.1753 0.6785 -0.6077 35730TIP3 OH263763 3.183 3.111 12.507 0.3512 0.0719 -0.0881 35730TIP3 H163764 3.225 3.096 12.422 0.2570 -1.5397 0.1264 35730TIP3 H263765 3.095 3.075 12.496 0.2703 0.0433 0.6376 35731TIP3 OH263766 9.525 10.401 3.579 -0.0529 0.0248 0.2269 35731TIP3 H163767 9.475 10.401 3.498 0.3359 -0.0699 -0.0179 35731TIP3 H263768 9.553 10.492 3.590 0.3086 -0.0517 -0.0131 35732TIP3 OH263769 3.737 9.109 4.775 0.0297 0.5882 0.1928 35732TIP3 H163770 3.761 9.017 4.764 2.4947 1.1519 0.1668 35732TIP3 H263771 3.721 9.139 4.685 -0.9753 0.1546 0.2181 35733TIP3 OH263772 1.460 2.088 2.721 -0.2567 -0.3256 0.4071 35733TIP3 H163773 1.386 2.029 2.708 -0.2207 0.1031 -2.1282 35733TIP3 H263774 1.429 2.150 2.788 -1.8139 -0.7781 0.1401 35734TIP3 OH263775 4.984 6.902 11.441 -0.2847 0.8398 -0.2572 35734TIP3 H163776 4.896 6.938 11.428 -0.1364 0.6197 -2.1967 35734TIP3 H263777 5.031 6.970 11.490 -1.5594 0.8613 1.0058 35735TIP3 OH263778 8.150 0.999 0.755 -0.1268 -0.1680 -0.4318 35735TIP3 H163779 8.064 1.024 0.721 -0.2822 1.3516 0.9927 35735TIP3 H263780 8.131 0.932 0.821 -0.4015 1.1879 0.9227 35736TIP3 OH263781 6.030 0.719 3.682 -0.2408 0.3733 0.6096 35736TIP3 H163782 6.000 0.810 3.683 1.9505 1.1786 -0.6512 35736TIP3 H263783 6.006 0.687 3.595 1.3531 0.6570 0.0304 35737TIP3 OH263784 10.116 2.218 3.719 0.8243 0.1700 0.4451 35737TIP3 H163785 10.100 2.295 3.665 -2.6548 1.1299 2.4834 35737TIP3 H263786 10.206 2.228 3.751 1.1188 2.3046 -0.9091 35738TIP3 OH263787 2.293 9.028 0.153 -0.2618 0.5547 -0.2373 35738TIP3 H163788 2.254 9.052 0.237 0.1399 1.2610 -0.2460 35738TIP3 H263789 2.356 8.960 0.175 -0.3187 0.5789 0.0058 35739TIP3 OH263790 0.246 8.452 3.401 -0.5620 0.3215 -0.1092 35739TIP3 H163791 0.307 8.450 3.474 -1.3153 -0.3619 0.5260 35739TIP3 H263792 0.237 8.545 3.380 0.3412 0.4573 0.0791 35740TIP3 OH263793 2.273 11.153 3.626 -0.2969 0.3760 -0.1997 35740TIP3 H163794 2.181 11.155 3.651 0.0584 -2.5969 1.7519 35740TIP3 H263795 2.321 11.174 3.706 0.7501 -0.3394 -0.6167 35741TIP3 OH263796 10.627 1.449 1.677 -0.0201 -0.4372 0.7935 35741TIP3 H163797 10.595 1.498 1.600 0.6028 -1.4517 -0.1300 35741TIP3 H263798 10.578 1.487 1.750 0.0377 1.1938 0.0455 35742TIP3 OH263799 2.636 5.976 10.938 -0.1450 0.6759 0.3538 35742TIP3 H163800 2.679 6.056 10.907 2.3491 -0.6644 0.0667 35742TIP3 H263801 2.703 5.932 10.990 -0.6616 -2.1763 -1.1694 35743TIP3 OH263802 4.051 9.562 13.484 -0.1311 -0.8148 -0.1099 35743TIP3 H163803 4.145 9.545 13.495 -0.0872 -0.4929 0.0401 35743TIP3 H263804 4.017 9.571 13.573 0.4258 2.8075 -0.0951 35744TIP3 OH263805 5.985 1.931 4.832 -0.1761 -0.2470 0.1243 35744TIP3 H163806 6.065 1.880 4.844 -1.3100 -2.1015 0.2817 35744TIP3 H263807 6.015 2.017 4.803 1.8175 -1.5000 -1.8399 35745TIP3 OH263808 3.654 7.800 11.038 0.4978 0.2682 0.4870 35745TIP3 H163809 3.692 7.870 10.985 -1.9458 0.7037 -0.8460 35745TIP3 H263810 3.559 7.814 11.031 -0.0543 -2.6194 0.9612 35746TIP3 OH263811 9.480 3.785 2.041 0.2027 -0.1859 0.1570 35746TIP3 H163812 9.516 3.809 1.956 -0.6505 1.1756 0.1524 35746TIP3 H263813 9.435 3.702 2.026 1.6627 -0.9350 -0.2602 35747TIP3 OH263814 6.471 8.279 5.021 0.0167 0.1450 -0.6565 35747TIP3 H163815 6.394 8.315 5.063 -0.5368 -0.6586 -0.9542 35747TIP3 H263816 6.526 8.355 5.000 0.4179 0.5805 1.6652 35748TIP3 OH263817 11.099 9.173 9.802 0.2639 0.1523 -0.4676 35748TIP3 H163818 11.032 9.206 9.743 -1.6397 1.1493 2.0347 35748TIP3 H263819 11.069 9.085 9.825 2.1285 -1.1134 -2.4768 35749TIP3 OH263820 3.661 6.034 1.246 0.4768 0.6726 -0.1844 35749TIP3 H163821 3.746 6.049 1.205 0.6516 0.9745 0.2792 35749TIP3 H263822 3.675 5.958 1.303 0.4501 0.7394 -0.0872 35750TIP3 OH263823 10.687 0.777 12.904 0.0644 -0.2752 0.7660 35750TIP3 H163824 10.710 0.699 12.955 -1.8042 0.8096 3.4866 35750TIP3 H263825 10.638 0.832 12.965 -1.0422 1.8341 -1.8404 35751TIP3 OH263826 0.355 1.323 12.536 0.2242 -0.3504 -0.1037 35751TIP3 H163827 0.379 1.272 12.458 0.7426 1.7162 -1.3810 35751TIP3 H263828 0.435 1.325 12.589 -0.0307 -1.4778 0.3566 35752TIP3 OH263829 2.876 10.436 3.571 -0.3884 0.5332 0.2208 35752TIP3 H163830 2.934 10.511 3.587 0.0030 0.1013 0.8538 35752TIP3 H263831 2.881 10.385 3.651 0.6337 -1.0195 -0.7813 35753TIP3 OH263832 5.990 0.848 4.092 0.2023 0.5978 0.0388 35753TIP3 H163833 5.932 0.923 4.084 1.6190 1.7748 0.4500 35753TIP3 H263834 5.944 0.788 4.151 -0.6691 1.4160 0.2130 35754TIP3 OH263835 10.803 1.210 11.660 -0.1222 -0.2780 0.0043 35754TIP3 H163836 10.834 1.159 11.735 1.1055 0.4293 -0.0114 35754TIP3 H263837 10.800 1.147 11.588 1.3997 -0.3602 -0.0209 35755TIP3 OH263838 5.230 10.479 0.706 -0.0561 -0.4285 -0.3862 35755TIP3 H163839 5.271 10.563 0.686 -0.9726 0.0763 -0.1894 35755TIP3 H263840 5.214 10.482 0.800 0.7649 -1.2221 -0.2099 35756TIP3 OH263841 1.482 9.521 0.305 -0.9636 0.5611 -0.3349 35756TIP3 H163842 1.405 9.523 0.249 -1.1946 2.1945 -0.0131 35756TIP3 H263843 1.471 9.595 0.364 0.2504 0.0798 0.5466 35757TIP3 OH263844 7.604 10.165 0.391 -1.0246 -0.0860 -0.6234 35757TIP3 H163845 7.682 10.137 0.439 -1.0423 0.2868 -0.3774 35757TIP3 H263846 7.589 10.095 0.327 -1.3643 -0.8953 0.3253 35758TIP3 OH263847 11.570 5.959 9.864 -0.5641 0.0053 0.4633 35758TIP3 H163848 11.625 6.033 9.839 -0.3666 -0.4813 -0.5779 35758TIP3 H263849 11.556 5.971 9.958 1.4410 0.0608 0.8068 35759TIP3 OH263850 6.643 8.761 4.237 0.1195 -0.8507 -0.2722 35759TIP3 H163851 6.658 8.834 4.297 0.7589 0.5565 -2.0157 35759TIP3 H263852 6.558 8.781 4.197 0.0493 -1.3447 -0.3709 35760TIP3 OH263853 1.041 10.442 0.175 0.8753 -0.2568 -0.8202 35760TIP3 H163854 1.047 10.518 0.117 -0.1228 -0.6305 -1.4505 35760TIP3 H263855 1.116 10.387 0.151 0.3774 -0.4904 -1.9103 35761TIP3 OH263856 0.105 0.867 0.967 -0.4267 -0.1909 0.1249 35761TIP3 H163857 0.153 0.946 0.989 0.0818 -0.1024 -1.1955 35761TIP3 H263858 0.068 0.884 0.880 -0.1078 -1.4773 -0.2935 35762TIP3 OH263859 4.709 8.212 1.937 0.2285 -0.3940 -0.0157 35762TIP3 H163860 4.787 8.250 1.979 -0.4195 -0.0279 0.8831 35762TIP3 H263861 4.635 8.250 1.984 -0.5645 0.4259 -1.8181 35763TIP3 OH263862 7.694 9.078 12.642 -0.9086 -0.0769 0.5540 35763TIP3 H163863 7.712 8.985 12.643 -0.8052 -0.0726 -0.0376 35763TIP3 H263864 7.769 9.116 12.595 -0.6643 0.3692 1.2924 35764TIP3 OH263865 10.512 9.613 10.103 0.0219 0.4109 0.0528 35764TIP3 H163866 10.452 9.642 10.035 -0.3310 0.6603 0.4649 35764TIP3 H263867 10.500 9.676 10.175 -1.2979 -1.1350 1.2607 35765TIP3 OH263868 0.599 2.316 3.135 -0.1928 0.3662 -0.6691 35765TIP3 H163869 0.527 2.364 3.176 -0.3969 0.2762 -0.9131 35765TIP3 H263870 0.567 2.226 3.129 0.8289 -0.1874 1.3259 35766TIP3 OH263871 2.239 7.691 2.034 0.4070 0.2106 -0.0211 35766TIP3 H163872 2.223 7.598 2.015 -1.6509 0.2937 1.0244 35766TIP3 H263873 2.252 7.694 2.128 -0.6162 1.0947 0.1057 35767TIP3 OH263874 5.456 10.787 2.406 -0.2441 -0.4325 -0.0393 35767TIP3 H163875 5.478 10.834 2.326 -1.0947 -0.3510 -0.2375 35767TIP3 H263876 5.515 10.712 2.407 0.1602 -0.1236 -0.4469 35768TIP3 OH263877 5.265 5.803 0.941 0.0687 0.6596 0.3119 35768TIP3 H163878 5.283 5.723 0.891 0.9572 0.2748 1.2106 35768TIP3 H263879 5.332 5.865 0.911 0.2918 0.5877 0.6551 35769TIP3 OH263880 6.093 11.407 2.721 0.4598 -0.0105 -0.0088 35769TIP3 H163881 6.113 11.409 2.627 0.4459 -0.8410 -0.0354 35769TIP3 H263882 6.129 11.323 2.751 -1.4199 -0.7619 0.2966 35770TIP3 OH263883 0.440 9.070 2.498 0.2825 0.4542 -0.0395 35770TIP3 H163884 0.498 9.069 2.422 1.4584 0.7772 0.8192 35770TIP3 H263885 0.443 8.981 2.532 0.9234 0.6500 0.4522 35771TIP3 OH263886 0.627 8.642 0.523 -0.1979 -0.2662 -0.5746 35771TIP3 H163887 0.713 8.607 0.500 1.6230 1.5435 2.7088 35771TIP3 H263888 0.617 8.719 0.468 1.3479 0.7198 0.4498 35772TIP3 OH263889 10.025 4.429 2.205 0.2175 -0.6428 -0.5235 35772TIP3 H163890 9.980 4.508 2.174 1.6567 0.7264 0.7042 35772TIP3 H263891 10.001 4.361 2.142 -1.4936 0.6401 -1.3165 35773TIP3 OH263892 9.458 10.187 2.299 1.0117 -0.2684 -0.2802 35773TIP3 H163893 9.453 10.100 2.260 0.7228 -0.6097 0.4942 35773TIP3 H263894 9.367 10.210 2.317 1.0785 0.2470 -0.5883 35774TIP3 OH263895 8.968 1.297 2.188 -0.6319 -0.4683 0.6940 35774TIP3 H163896 9.009 1.218 2.153 0.2244 -0.1665 0.9814 35774TIP3 H263897 8.913 1.266 2.260 -1.4955 -0.9606 -0.1541 35775TIP3 OH263898 9.705 8.716 1.364 -0.1929 0.0913 0.2508 35775TIP3 H163899 9.783 8.693 1.314 -1.0211 2.5212 -2.4477 35775TIP3 H263900 9.643 8.645 1.344 0.5879 -0.7146 0.6255 35776TIP3 OH263901 0.055 6.623 0.106 -0.3673 0.0300 -0.1642 35776TIP3 H163902 -0.004 6.676 0.159 0.3711 0.8429 -0.1248 35776TIP3 H263903 0.105 6.686 0.054 -1.3282 -0.7626 -2.1453 35777TIP3 OH263904 4.521 9.134 3.495 0.1087 -0.8712 -0.1677 35777TIP3 H163905 4.575 9.133 3.574 0.3651 0.7199 -0.3006 35777TIP3 H263906 4.433 9.113 3.525 0.2400 -0.4598 0.5159 35778TIP3 OH263907 5.589 11.379 9.747 -0.3170 -0.0388 -0.2581 35778TIP3 H163908 5.585 11.418 9.834 -0.0849 1.0425 -0.7195 35778TIP3 H263909 5.681 11.385 9.722 -0.6204 1.0284 -1.1762 35779TIP3 OH263910 8.105 8.794 4.218 -0.3602 0.0384 0.5351 35779TIP3 H163911 8.126 8.884 4.241 -4.5570 0.7472 2.4675 35779TIP3 H263912 8.129 8.743 4.296 -1.2177 0.0920 0.8440 35780TIP3 OH263913 10.531 9.769 3.834 0.1883 -0.2593 0.3199 35780TIP3 H163914 10.478 9.767 3.913 0.7070 0.6548 0.7134 35780TIP3 H263915 10.612 9.813 3.861 -0.1880 1.3658 -1.0355 35781TIP3 OH263916 9.195 7.713 11.158 0.4378 -0.0673 0.1920 35781TIP3 H163917 9.142 7.650 11.109 1.2970 -2.3583 1.9883 35781TIP3 H263918 9.131 7.770 11.201 -0.3544 0.6763 -1.8203 35782TIP3 OH263919 8.098 6.873 1.056 0.2601 -0.0535 0.0720 35782TIP3 H163920 8.165 6.820 1.013 -0.6850 -2.4029 1.2920 35782TIP3 H263921 8.093 6.953 1.004 1.6178 -1.2468 -2.0338 35783TIP3 OH263922 9.799 11.412 3.947 -0.0886 0.1767 0.4201 35783TIP3 H163923 9.806 11.417 3.852 -0.3565 -0.3916 0.3679 35783TIP3 H263924 9.795 11.318 3.966 0.8963 0.2468 1.0637 35784TIP3 OH263925 7.413 9.872 1.823 0.3856 -0.2465 0.2229 35784TIP3 H163926 7.489 9.817 1.841 0.9542 -0.2416 -1.8897 35784TIP3 H263927 7.405 9.871 1.727 -2.6221 -0.7097 0.3974 35785TIP3 OH263928 9.920 2.068 12.305 -0.0937 -0.1177 0.8272 35785TIP3 H163929 9.987 2.044 12.369 2.2912 0.5857 -1.2412 35785TIP3 H263930 9.927 2.001 12.237 0.5380 1.4789 -0.7629 35786TIP3 OH263931 11.017 5.194 2.149 -0.2631 0.1423 0.0816 35786TIP3 H163932 11.024 5.120 2.089 3.8343 -1.0796 1.6527 35786TIP3 H263933 11.073 5.262 2.111 0.5591 0.2029 1.3166 35787TIP3 OH263934 3.503 1.640 1.187 0.4053 -0.4332 0.4685 35787TIP3 H163935 3.451 1.598 1.255 1.1437 0.9769 1.9702 35787TIP3 H263936 3.448 1.636 1.109 -0.4537 -2.1182 1.1190 35788TIP3 OH263937 5.920 8.645 2.164 0.0129 -0.0453 -0.3051 35788TIP3 H163938 5.902 8.706 2.236 -1.8107 -0.8349 -0.0573 35788TIP3 H263939 5.991 8.590 2.196 -2.4520 -2.1312 2.0842 35789TIP3 OH263940 4.595 11.318 2.640 -0.2456 0.0250 -0.6957 35789TIP3 H163941 4.644 11.249 2.596 0.5250 0.9621 -1.3650 35789TIP3 H263942 4.503 11.289 2.637 -0.1181 -0.2737 -2.2940 35790TIP3 OH263943 3.724 8.363 3.973 -0.0047 0.0058 0.0118 35790TIP3 H163944 3.750 8.434 4.032 -0.2690 1.0299 -1.0530 35790TIP3 H263945 3.662 8.311 4.024 -0.4801 1.0560 0.5410 35791TIP3 OH263946 9.234 7.729 12.230 -0.1236 -0.3754 0.1751 35791TIP3 H163947 9.193 7.815 12.221 -0.8464 -0.7656 -0.3488 35791TIP3 H263948 9.300 7.741 12.298 1.5728 1.2520 -1.5988 35792TIP3 OH263949 2.958 6.019 3.717 0.1009 0.4791 -0.5635 35792TIP3 H163950 2.961 5.998 3.811 0.3254 1.4788 -0.3375 35792TIP3 H263951 3.037 6.070 3.701 -0.4565 1.1978 -1.0697 35793TIP3 OH263952 8.958 8.377 2.241 0.0581 0.2881 0.2184 35793TIP3 H163953 9.050 8.390 2.216 0.6888 0.2973 2.3429 35793TIP3 H263954 8.912 8.452 2.204 0.7370 -0.1079 -1.5371 35794TIP3 OH263955 5.590 9.665 4.292 -0.3921 -0.1857 -0.0628 35794TIP3 H163956 5.601 9.751 4.333 -0.1215 0.0318 -0.5837 35794TIP3 H263957 5.677 9.626 4.296 -0.3024 -0.0509 -0.6781 35795TIP3 OH263958 1.307 8.109 2.311 -0.2551 0.7398 -0.4306 35795TIP3 H163959 1.321 8.196 2.276 -1.1426 0.7749 -0.7121 35795TIP3 H263960 1.311 8.051 2.235 0.4729 0.5019 -0.2292 35796TIP3 OH263961 11.310 8.982 4.376 -0.0557 0.4878 -0.2736 35796TIP3 H163962 11.392 8.974 4.327 0.7313 -0.1345 1.0651 35796TIP3 H263963 11.324 8.928 4.454 -2.1999 -0.5767 -0.5547 35797TIP3 OH263964 8.060 10.708 0.989 -0.5019 0.0577 -1.1421 35797TIP3 H163965 8.042 10.799 0.965 -2.7234 0.5163 1.6676 35797TIP3 H263966 7.973 10.668 0.997 0.2396 -1.2694 1.0692 35798TIP3 OH263967 4.587 1.886 10.406 0.0970 -0.1339 0.1044 35798TIP3 H163968 4.612 1.970 10.445 -0.4566 -0.8353 2.0892 35798TIP3 H263969 4.671 1.843 10.386 0.5595 -0.8223 3.0319 35799TIP3 OH263970 2.130 11.425 12.026 0.3027 -0.1323 -0.5104 35799TIP3 H163971 2.074 11.366 12.077 -0.5036 -0.0981 -1.3397 35799TIP3 H263972 2.178 11.368 11.966 0.7112 -0.0979 -0.2225 35800TIP3 OH263973 5.337 6.146 0.721 0.5257 0.0294 -0.1823 35800TIP3 H163974 5.370 6.200 0.648 -0.1427 -1.2120 -1.4579 35800TIP3 H263975 5.410 6.088 0.743 0.6831 0.3134 0.0461 35801TIP3 OH263976 2.633 3.882 13.302 0.2275 -0.3095 0.3897 35801TIP3 H163977 2.706 3.919 13.252 -0.4251 -0.3558 -0.6501 35801TIP3 H263978 2.572 3.852 13.234 -1.5301 1.2400 1.1933 35802TIP3 OH263979 1.592 3.161 3.349 -0.2243 -0.0310 0.2962 35802TIP3 H163980 1.617 3.094 3.286 0.1700 0.2148 0.1828 35802TIP3 H263981 1.623 3.127 3.433 0.8760 0.4457 0.1040 35803TIP3 OH263982 10.865 9.129 1.157 -0.1889 -0.0377 0.2175 35803TIP3 H163983 10.904 9.193 1.216 0.7781 -0.5638 0.1617 35803TIP3 H263984 10.860 9.173 1.072 -1.6473 0.7488 0.6659 35804TIP3 OH263985 4.541 1.100 3.169 -0.0767 0.2968 0.5742 35804TIP3 H163986 4.629 1.119 3.139 0.6610 -1.9643 1.0950 35804TIP3 H263987 4.499 1.185 3.179 1.4736 1.3318 -1.3194 35805TIP3 OH263988 2.681 1.707 12.943 -0.1994 0.6664 -0.6057 35805TIP3 H163989 2.767 1.730 12.978 -0.8843 0.8351 1.0536 35805TIP3 H263990 2.638 1.792 12.928 -0.3740 0.5763 -0.6178 35806TIP3 OH263991 2.260 11.338 2.266 -0.1785 -0.2321 -0.0097 35806TIP3 H163992 2.215 11.292 2.194 0.5810 -1.3889 0.2369 35806TIP3 H263993 2.193 11.345 2.334 -0.3395 -0.8777 -0.0927 35807TIP3 OH263994 2.604 7.830 4.549 -0.4282 -0.0026 0.4392 35807TIP3 H163995 2.617 7.877 4.467 0.6330 -0.7852 0.1343 35807TIP3 H263996 2.526 7.778 4.534 -0.5057 0.2100 0.0863 35808TIP3 OH263997 2.228 3.387 0.999 -0.2425 0.2226 -0.0579 35808TIP3 H163998 2.276 3.469 0.987 -1.0299 0.7357 0.2057 35808TIP3 H263999 2.163 3.407 1.067 1.2255 -1.3652 1.9126 35809TIP3 OH264000 4.919 9.281 10.396 -0.5166 0.1349 -0.3561 35809TIP3 H164001 4.906 9.289 10.302 0.0606 -1.1484 -0.5691 35809TIP3 H264002 5.011 9.253 10.406 -0.2170 1.3839 0.6516 35810TIP3 OH264003 5.071 6.571 0.912 -0.0114 -0.0783 -0.3192 35810TIP3 H164004 5.102 6.624 0.986 0.4001 -0.3227 -0.3119 35810TIP3 H264005 5.003 6.515 0.950 0.4990 -0.5074 -0.0204 35811TIP3 OH264006 1.090 8.573 3.734 -0.0175 0.1466 0.3487 35811TIP3 H164007 1.044 8.491 3.714 1.0754 0.1610 -2.7766 35811TIP3 H264008 1.158 8.547 3.797 0.2823 -1.3698 -0.5539 35812TIP3 OH264009 10.502 5.535 0.924 0.0445 0.0593 -0.4260 35812TIP3 H164010 10.534 5.613 0.880 1.1741 0.3716 0.8732 35812TIP3 H264011 10.479 5.564 1.012 -3.4788 -0.2657 -1.0948 35813TIP3 OH264012 11.335 9.064 12.384 -0.2022 -0.0835 0.3261 35813TIP3 H164013 11.346 8.970 12.371 -2.0740 -0.4459 1.0165 35813TIP3 H264014 11.249 9.073 12.426 0.6882 1.7951 1.9699 35814TIP3 OH264015 8.685 10.485 9.445 -0.0127 0.6568 0.3709 35814TIP3 H164016 8.600 10.503 9.486 0.2328 1.4817 0.5548 35814TIP3 H264017 8.713 10.402 9.484 -1.3423 -0.3431 -0.7183 35815TIP3 OH264018 8.959 5.093 1.883 -0.2241 -0.3159 0.0553 35815TIP3 H164019 8.967 5.100 1.978 -1.8631 0.5306 0.1672 35815TIP3 H264020 8.948 5.184 1.853 -0.4171 -0.6319 -0.8675 35816TIP3 OH264021 7.792 0.803 11.065 0.4481 -0.2569 -0.5093 35816TIP3 H164022 7.839 0.887 11.065 1.4227 -0.7083 2.3564 35816TIP3 H264023 7.856 0.740 11.031 1.7101 -0.6768 2.3588 35817TIP3 OH264024 6.709 10.888 12.592 0.2841 -0.0956 -0.5879 35817TIP3 H164025 6.705 10.855 12.502 -1.9395 -0.9741 -0.2338 35817TIP3 H264026 6.801 10.883 12.616 0.5644 -2.5313 -1.8635 35818TIP3 OH264027 2.849 6.412 4.425 0.0268 0.2881 0.1893 35818TIP3 H164028 2.872 6.492 4.473 -0.6406 0.7570 -0.2482 35818TIP3 H264029 2.850 6.438 4.333 2.0398 -0.7928 -0.1349 35819TIP3 OH264030 10.945 9.251 3.196 0.0104 -0.1154 -0.0113 35819TIP3 H164031 10.953 9.169 3.243 -0.2342 -0.4009 -0.4601 35819TIP3 H264032 11.035 9.278 3.178 0.0767 -0.7117 -0.5900 35820TIP3 OH264033 1.247 10.253 0.103 0.2146 -0.4662 0.4761 35820TIP3 H164034 1.327 10.305 0.092 1.0633 -1.9813 -1.2104 35820TIP3 H264035 1.270 10.167 0.068 -2.4183 -0.7258 -0.8509 35821TIP3 OH264036 2.477 9.260 2.081 0.5981 -0.8801 0.1564 35821TIP3 H164037 2.566 9.243 2.051 0.7328 0.5232 -0.3397 35821TIP3 H264038 2.486 9.271 2.176 0.8262 -1.4742 0.2074 35822TIP3 OH264039 6.255 7.928 12.976 -0.0622 -0.3431 -0.1864 35822TIP3 H164040 6.293 7.856 12.925 1.2410 0.0765 0.1409 35822TIP3 H264041 6.197 7.885 13.039 -1.3900 -0.8892 -1.7378 35823TIP3 OH264042 8.974 10.651 0.284 0.2345 -0.2053 0.6562 35823TIP3 H164043 8.983 10.558 0.266 0.8388 -0.1153 0.4990 35823TIP3 H264044 8.987 10.659 0.379 -0.5440 -0.3681 0.7858 35824TIP3 OH264045 5.155 11.348 0.260 0.2694 0.1701 0.1479 35824TIP3 H164046 5.246 11.317 0.260 -0.3156 -1.7202 -0.8802 35824TIP3 H264047 5.103 11.269 0.246 -1.4046 1.5278 -1.8031 35825TIP3 OH264048 0.744 1.350 0.263 -0.0970 0.3695 -0.0001 35825TIP3 H164049 0.736 1.420 0.198 2.5029 1.0577 0.3176 35825TIP3 H264050 0.665 1.298 0.252 -1.1465 2.1914 -1.6442 35826TIP3 OH264051 0.166 7.990 2.449 -0.5147 0.4675 0.2561 35826TIP3 H164052 0.258 7.975 2.431 -0.4793 1.1035 -0.1285 35826TIP3 H264053 0.119 7.942 2.381 -0.4562 0.5388 0.1663 35827TIP3 OH264054 8.567 7.596 1.208 0.7939 -0.2438 0.2637 35827TIP3 H164055 8.592 7.540 1.134 -0.6609 -0.5681 -0.0043 35827TIP3 H264056 8.477 7.571 1.227 0.4529 1.3240 0.7953 35828TIP3 OH264057 11.077 0.334 3.406 -0.4103 0.1728 -0.5330 35828TIP3 H164058 11.103 0.312 3.316 2.9113 0.3898 0.2401 35828TIP3 H264059 11.016 0.264 3.430 -0.4134 -0.5991 -2.5402 35829TIP3 OH264060 8.996 7.114 0.669 0.0034 -0.3205 0.0373 35829TIP3 H164061 9.088 7.091 0.656 0.1886 0.2361 0.3461 35829TIP3 H264062 8.989 7.205 0.638 -0.5647 -0.5353 -0.4923 35830TIP3 OH264063 2.791 10.541 10.543 0.0223 0.4945 -0.0057 35830TIP3 H164064 2.814 10.549 10.451 0.1060 -2.3715 -0.3154 35830TIP3 H264065 2.875 10.526 10.587 -0.2832 -1.0699 0.0929 35831TIP3 OH264066 3.429 3.213 1.170 1.0268 -0.6061 0.4002 35831TIP3 H164067 3.367 3.166 1.115 -0.3153 -0.2493 1.5702 35831TIP3 H264068 3.486 3.258 1.107 -1.0454 0.5660 -0.7714 35832TIP3 OH264069 10.110 1.038 2.943 0.3620 -0.1124 -0.2734 35832TIP3 H164070 10.182 0.975 2.953 -2.1189 -2.8466 2.2344 35832TIP3 H264071 10.055 0.999 2.874 0.4161 1.0985 -1.0229 35833TIP3 OH264072 6.388 10.851 12.923 0.2774 -0.1705 0.3867 35833TIP3 H164073 6.449 10.781 12.945 3.4430 1.6320 -1.8138 35833TIP3 H264074 6.398 10.862 12.828 -1.4728 2.0395 0.3755 35834TIP3 OH264075 10.504 9.743 2.724 0.0921 0.1732 -0.3427 35834TIP3 H164076 10.503 9.719 2.817 3.5268 3.2684 0.7321 35834TIP3 H264077 10.596 9.758 2.704 -0.8081 2.8104 -3.3333 35835TIP3 OH264078 9.677 0.392 1.775 -0.1936 -0.1871 0.8476 35835TIP3 H164079 9.581 0.394 1.770 -0.1832 -0.1129 0.6583 35835TIP3 H264080 9.698 0.305 1.809 -0.2837 -0.6260 -0.2056 35836TIP3 OH264081 1.530 1.401 1.390 -0.2362 -0.1452 -0.0540 35836TIP3 H164082 1.621 1.414 1.416 -0.4778 -1.5669 1.7318 35836TIP3 H264083 1.487 1.484 1.410 0.5151 0.2837 -0.1919 35837TIP3 OH264084 1.098 3.109 0.480 -0.2756 -0.2810 0.2288 35837TIP3 H164085 1.189 3.101 0.511 -0.5584 -2.7524 0.6686 35837TIP3 H264086 1.045 3.107 0.560 -0.7756 0.0129 -0.0898 35838TIP3 OH264087 6.602 9.130 4.416 -0.3366 -0.1182 0.1360 35838TIP3 H164088 6.518 9.091 4.438 -1.3400 1.8156 -0.0400 35838TIP3 H264089 6.610 9.118 4.321 -0.4200 -0.3084 0.1536 35839TIP3 OH264090 3.170 2.213 0.371 0.2079 0.5528 0.4088 35839TIP3 H164091 3.128 2.165 0.300 -1.4787 2.1954 0.2310 35839TIP3 H264092 3.263 2.189 0.364 -0.1701 -0.5897 -1.2966 35840TIP3 OH264093 1.783 4.577 8.811 -0.2887 -0.8761 0.3833 35840TIP3 H164094 1.783 4.487 8.779 -0.3988 -0.4299 -0.9283 35840TIP3 H264095 1.693 4.607 8.798 0.3873 0.3710 -2.1177 35841TIP3 OH264096 7.429 1.006 2.477 0.0035 -0.5304 0.5978 35841TIP3 H164097 7.502 1.065 2.460 -0.4933 0.1605 0.7599 35841TIP3 H264098 7.370 1.058 2.534 -0.6255 -1.0439 0.4265 35842TIP3 OH264099 9.135 6.435 3.462 0.1172 -0.8921 -0.2902 35842TIP3 H164100 9.109 6.454 3.553 1.1814 -1.1525 0.0816 35842TIP3 H264101 9.144 6.522 3.422 -0.0761 -0.7651 -0.0655 35843TIP3 OH264102 2.312 9.838 9.145 0.4338 -0.7880 0.1535 35843TIP3 H164103 2.349 9.888 9.218 -0.2521 0.6318 -0.4380 35843TIP3 H264104 2.374 9.848 9.074 0.0214 -0.2851 -0.1430 35844TIP3 OH264105 0.010 0.770 4.904 -0.3202 -0.2696 0.0594 35844TIP3 H164106 0.102 0.746 4.899 -0.4157 -0.7227 0.4513 35844TIP3 H264107 -0.031 0.701 4.956 -0.9320 -0.2126 -0.3315 35845TIP3 OH264108 1.388 5.250 11.629 -0.6238 0.2661 0.0101 35845TIP3 H164109 1.408 5.318 11.694 0.5363 1.0644 -1.1018 35845TIP3 H264110 1.327 5.191 11.672 0.7945 0.2476 2.1369 35846TIP3 OH264111 0.217 6.749 10.219 0.3179 -0.6445 -0.8087 35846TIP3 H164112 0.200 6.801 10.297 1.3468 -1.7189 0.1752 35846TIP3 H264113 0.131 6.717 10.192 -0.1271 0.3064 -0.5410 35847TIP3 OH264114 11.458 2.161 4.833 -0.2789 -0.2263 -0.4719 35847TIP3 H164115 11.515 2.101 4.785 -0.4205 0.3882 -1.4319 35847TIP3 H264116 11.451 2.123 4.921 0.1208 -1.2790 -0.8873 35848TIP3 OH264117 10.321 5.552 2.161 -0.6977 -0.6513 -0.1373 35848TIP3 H164118 10.380 5.579 2.091 0.4710 1.0661 1.4288 35848TIP3 H264119 10.305 5.459 2.144 2.5185 -1.2124 -0.6352 35849TIP3 OH264120 1.309 1.486 4.583 -0.4130 -0.2976 -0.2410 35849TIP3 H164121 1.215 1.501 4.578 -0.3883 -0.5395 -3.0977 35849TIP3 H264122 1.327 1.421 4.516 1.7734 -0.4723 0.4308 35850TIP3 OH264123 4.566 8.212 3.869 -0.0846 -0.5410 0.0686 35850TIP3 H164124 4.593 8.129 3.828 -0.9986 -0.4494 -0.7527 35850TIP3 H264125 4.642 8.239 3.920 0.8714 -0.9794 -1.0807 35851TIP3 OH264126 0.582 10.138 2.131 0.0144 -0.1030 0.1672 35851TIP3 H164127 0.490 10.158 2.113 -0.0146 -0.7522 -0.4473 35851TIP3 H264128 0.630 10.196 2.071 -0.0810 -2.2015 -2.1180 35852TIP3 OH264129 1.499 3.274 5.308 0.2565 0.5564 0.0443 35852TIP3 H164130 1.485 3.197 5.363 -1.2146 0.9017 0.1874 35852TIP3 H264131 1.440 3.340 5.343 1.4338 1.7407 -0.1337 35853TIP3 OH264132 7.757 1.548 11.148 0.3900 -0.1011 -0.0165 35853TIP3 H164133 7.669 1.570 11.116 0.3835 -0.1649 -0.0431 35853TIP3 H264134 7.762 1.588 11.235 0.1900 -0.4388 0.1496 35854TIP3 OH264135 10.747 9.664 12.205 0.0987 -0.1241 0.4347 35854TIP3 H164136 10.772 9.659 12.297 -0.8448 -1.0863 0.6581 35854TIP3 H264137 10.751 9.757 12.184 -1.8410 0.3968 2.0790 35855TIP3 OH264138 6.307 3.214 13.261 0.2975 -0.3178 -0.0519 35855TIP3 H164139 6.385 3.269 13.264 0.9665 -1.2595 -0.0998 35855TIP3 H264140 6.282 3.202 13.353 1.6188 -1.9816 0.1307 35856TIP3 OH264141 9.967 6.648 2.162 0.0583 -0.3622 0.7447 35856TIP3 H164142 10.025 6.574 2.147 -1.0255 -0.9672 -0.8405 35856TIP3 H264143 9.944 6.678 2.074 -0.4968 1.0738 1.3479 35857TIP3 OH264144 10.065 0.740 9.030 -0.4676 0.2661 0.4466 35857TIP3 H164145 10.027 0.809 8.976 -2.2010 0.2494 1.5799 35857TIP3 H264146 10.076 0.666 8.970 -1.2414 0.6238 -0.1483 35858TIP3 OH264147 6.026 6.970 0.342 0.4296 -0.1095 0.4683 35858TIP3 H164148 6.086 6.909 0.385 -1.3940 -0.6727 2.4453 35858TIP3 H264149 6.025 7.047 0.399 -0.0485 0.2504 -0.0155 35859TIP3 OH264150 8.719 6.195 0.923 -0.8510 0.2004 0.1640 35859TIP3 H164151 8.650 6.150 0.972 0.3667 -0.9672 0.8574 35859TIP3 H264152 8.694 6.184 0.831 -1.1801 -0.9231 0.3718 35860TIP3 OH264153 9.986 1.574 2.343 0.1256 -0.1899 -0.0281 35860TIP3 H164154 9.985 1.518 2.420 1.2379 0.2965 0.3593 35860TIP3 H264155 9.926 1.532 2.282 -2.7150 0.6749 1.9629 35861TIP3 OH264156 4.784 4.167 1.622 -0.2402 -0.2933 0.1609 35861TIP3 H164157 4.824 4.166 1.536 2.3274 -0.8410 1.2866 35861TIP3 H264158 4.710 4.106 1.615 1.2681 -2.0925 -1.0793 35862TIP3 OH264159 2.192 1.940 0.433 -0.5320 -0.2774 -0.1551 35862TIP3 H164160 2.201 2.002 0.505 0.5063 -1.9904 1.2711 35862TIP3 H264161 2.230 1.985 0.357 0.0176 0.8814 0.7816 35863TIP3 OH264162 11.147 2.363 13.051 0.2348 0.4758 -0.2252 35863TIP3 H164163 11.110 2.450 13.041 0.3140 0.6610 0.8947 35863TIP3 H264164 11.239 2.378 13.074 -0.3672 0.2672 2.8368 35864TIP3 OH264165 11.621 8.800 11.872 -0.0518 -0.1884 0.1736 35864TIP3 H164166 11.602 8.893 11.858 -1.4864 -0.7672 -2.3781 35864TIP3 H264167 11.588 8.781 11.960 -0.1719 1.5869 0.5459 35865TIP3 OH264168 1.724 9.841 2.816 -0.1229 0.0241 0.2593 35865TIP3 H164169 1.694 9.922 2.775 0.6371 0.8240 1.2101 35865TIP3 H264170 1.687 9.844 2.905 0.6869 -0.1982 0.6149 35866TIP3 OH264171 2.510 4.629 0.829 0.4527 -0.4273 0.3305 35866TIP3 H164172 2.420 4.660 0.837 -0.4121 -3.0590 2.1669 35866TIP3 H264173 2.564 4.706 0.848 -1.2029 1.8727 -3.3241 35867TIP3 OH264174 3.203 9.093 3.536 -0.3814 0.2866 -0.0803 35867TIP3 H164175 3.178 9.130 3.621 -0.5793 0.6395 -0.2853 35867TIP3 H264176 3.286 9.049 3.552 -0.1013 0.8854 0.1633 35868TIP3 OH264177 0.684 5.135 1.856 0.0342 0.0755 0.0937 35868TIP3 H164178 0.691 5.129 1.760 -0.7533 -1.2382 0.0925 35868TIP3 H264179 0.738 5.211 1.879 -0.1506 0.7075 -1.4316 35869TIP3 OH264180 2.648 1.490 1.395 -0.3628 0.2431 0.1207 35869TIP3 H164181 2.706 1.556 1.435 1.3841 -0.8088 -0.5472 35869TIP3 H264182 2.590 1.541 1.338 -2.2416 1.6725 3.0841 35870TIP3 OH264183 7.335 9.977 13.030 0.4411 -0.3348 0.2970 35870TIP3 H164184 7.391 9.908 12.995 0.7972 -0.0588 0.3249 35870TIP3 H264185 7.392 10.053 13.039 -0.2635 0.3788 -1.0338 35871TIP3 OH264186 3.079 4.034 4.184 -0.0200 -0.2202 -0.3422 35871TIP3 H164187 3.093 4.119 4.226 0.3501 0.0032 -0.8921 35871TIP3 H264188 2.997 4.002 4.220 -0.0784 0.2997 -0.0060 35872TIP3 OH264189 3.929 11.037 2.663 -0.5847 0.4251 -0.0689 35872TIP3 H164190 4.002 11.086 2.626 -0.9517 0.7428 -0.3813 35872TIP3 H264191 3.959 11.009 2.749 -0.1932 0.7720 -0.0933 35873TIP3 OH264192 4.793 9.127 4.784 -0.3807 -0.5339 0.0348 35873TIP3 H164193 4.713 9.150 4.738 -0.1391 -0.1603 -0.2072 35873TIP3 H264194 4.801 9.193 4.854 -0.4930 -0.8079 0.3063 35874TIP3 OH264195 1.268 4.024 9.571 0.0514 0.2149 0.5749 35874TIP3 H164196 1.286 3.967 9.497 -2.4351 -0.3206 0.2895 35874TIP3 H264197 1.325 3.991 9.641 1.1294 -0.4101 -0.5676 35875TIP3 OH264198 2.754 5.623 1.905 0.7697 -0.0220 0.0867 35875TIP3 H164199 2.738 5.557 1.838 0.3453 -0.0411 0.2019 35875TIP3 H264200 2.828 5.589 1.955 -0.7817 -1.5019 1.5056 35876TIP3 OH264201 9.010 8.132 3.506 -0.3137 -0.0240 -0.3736 35876TIP3 H164202 8.966 8.047 3.501 0.3386 -0.3074 -2.2925 35876TIP3 H264203 8.983 8.177 3.426 1.8139 0.3084 -0.9589 35877TIP3 OH264204 6.618 10.839 2.646 0.2693 0.4159 -0.3421 35877TIP3 H164205 6.656 10.826 2.733 -0.9890 0.5992 0.2541 35877TIP3 H264206 6.625 10.753 2.604 2.4372 0.7319 -0.7298 35878TIP3 OH264207 6.914 5.683 0.849 0.8140 0.5429 0.3371 35878TIP3 H164208 6.840 5.650 0.899 -0.1622 1.9172 -0.1433 35878TIP3 H264209 6.951 5.606 0.807 0.5181 -0.3616 1.6716 35879TIP3 OH264210 3.318 11.641 2.808 0.0967 -0.2971 0.4272 35879TIP3 H164211 3.245 11.596 2.850 -2.0131 1.7944 -0.7854 35879TIP3 H264212 3.324 11.600 2.722 -0.1496 0.0417 0.2490 35880TIP3 OH264213 0.414 8.100 2.471 -0.7292 0.2753 0.3171 35880TIP3 H164214 0.505 8.104 2.502 -1.1721 0.8237 1.5921 35880TIP3 H264215 0.376 8.184 2.497 -1.4351 0.3182 -0.7857 35881TIP3 OH264216 8.257 8.110 1.524 -0.5817 -0.0336 0.1545 35881TIP3 H164217 8.222 8.089 1.611 -0.0674 -1.5127 0.0332 35881TIP3 H264218 8.306 8.031 1.498 0.5823 0.9666 -0.8136 35882TIP3 OH264219 3.245 9.510 3.602 0.2913 -0.3599 0.6677 35882TIP3 H164220 3.259 9.599 3.568 1.6715 -0.7303 0.2191 35882TIP3 H264221 3.242 9.521 3.697 1.4054 0.0629 0.6664 35883TIP3 OH264222 1.206 2.670 11.751 -0.3076 0.7686 0.6028 35883TIP3 H164223 1.123 2.630 11.724 0.6787 0.1153 -1.7758 35883TIP3 H264224 1.272 2.613 11.713 1.2414 1.9314 1.4586 35884TIP3 OH264225 0.211 11.120 2.404 -0.0445 -0.9425 -0.6892 35884TIP3 H164226 0.199 11.193 2.344 -3.1615 -0.7260 0.0118 35884TIP3 H264227 0.211 11.042 2.348 -1.8710 -0.6767 -1.1291 35885TIP3 OH264228 7.961 3.110 2.568 -0.3578 -0.5457 -0.2065 35885TIP3 H164229 8.004 3.192 2.545 1.1763 -1.2648 -0.0024 35885TIP3 H264230 8.022 3.041 2.541 -0.4133 -1.5579 1.9695 35886TIP3 OH264231 3.413 10.548 13.398 0.1007 -0.1684 -0.2291 35886TIP3 H164232 3.333 10.496 13.399 0.1804 -0.2956 0.3780 35886TIP3 H264233 3.387 10.631 13.438 0.0746 0.1064 -0.8076 35887TIP3 OH264234 4.511 3.894 3.234 -0.5081 -0.1859 0.3420 35887TIP3 H164235 4.428 3.856 3.261 -0.5534 -1.3367 -1.2379 35887TIP3 H264236 4.525 3.859 3.146 1.7245 -0.1511 0.6260 35888TIP3 OH264237 1.133 10.671 2.404 0.3300 0.4552 -0.0993 35888TIP3 H164238 1.167 10.635 2.322 1.6950 0.4251 0.4499 35888TIP3 H264239 1.108 10.760 2.382 -0.9881 -0.0904 -0.9482 35889TIP3 OH264240 4.612 7.638 10.934 -0.3880 0.4263 0.1611 35889TIP3 H164241 4.557 7.712 10.909 -0.3998 1.1434 2.0979 35889TIP3 H264242 4.550 7.572 10.966 -0.3006 0.0912 -0.3654 35890TIP3 OH264243 10.839 8.143 10.314 0.9092 -0.8172 -0.2028 35890TIP3 H164244 10.886 8.075 10.265 -0.7389 -1.9371 -0.3215 35890TIP3 H264245 10.908 8.201 10.347 2.3386 -2.2806 -0.4919 35891TIP3 OH264246 1.121 6.841 2.735 -0.3524 -0.7250 0.6387 35891TIP3 H164247 1.057 6.815 2.800 0.0033 2.9199 2.7412 35891TIP3 H264248 1.070 6.889 2.669 -0.0111 1.4640 1.8862 35892TIP3 OH264249 10.955 11.542 0.310 -0.1784 0.6296 -0.2694 35892TIP3 H164250 10.908 11.471 0.354 2.2516 -0.1656 1.2965 35892TIP3 H264251 10.965 11.511 0.220 -2.7386 0.9625 -0.7425 35893TIP3 OH264252 4.084 8.552 10.710 0.1246 -0.1324 0.0112 35893TIP3 H164253 4.095 8.465 10.672 0.4875 -0.4441 0.8048 35893TIP3 H264254 3.989 8.565 10.715 0.0703 -0.4961 -0.0884 35894TIP3 OH264255 6.800 9.074 0.885 -0.1159 -0.2428 0.3166 35894TIP3 H164256 6.883 9.028 0.894 1.0485 1.9186 1.3760 35894TIP3 H264257 6.805 9.116 0.799 -0.8788 -1.4892 -0.3546 35895TIP3 OH264258 4.696 6.200 0.360 -0.1971 -0.4254 0.5097 35895TIP3 H164259 4.717 6.174 0.270 0.0503 -0.0970 0.4718 35895TIP3 H264260 4.772 6.250 0.389 -0.2314 -0.6233 0.9400 35896TIP3 OH264261 3.903 10.049 12.294 0.0914 -0.0305 0.0922 35896TIP3 H164262 3.850 9.971 12.276 -0.4372 -0.1942 2.1247 35896TIP3 H264263 3.877 10.111 12.226 -1.7950 -0.5555 0.2657 35897TIP3 OH264264 6.088 0.843 4.916 -0.4688 0.2825 0.0949 35897TIP3 H164265 6.022 0.774 4.914 -0.0535 -0.2308 2.1765 35897TIP3 H264266 6.172 0.797 4.913 -0.1354 0.9081 -2.0512 35898TIP3 OH264267 6.511 3.078 3.223 0.1723 -0.2972 0.1092 35898TIP3 H164268 6.489 2.985 3.221 -0.5762 -0.1232 0.1023 35898TIP3 H264269 6.461 3.112 3.297 -0.1934 0.2629 -0.3987 35899TIP3 OH264270 2.909 10.681 5.612 0.1184 0.3668 0.0064 35899TIP3 H164271 2.998 10.664 5.643 1.1909 0.3636 -2.8077 35899TIP3 H264272 2.894 10.774 5.630 0.7692 0.4188 0.2914 35900TIP3 OH264273 2.285 11.539 4.406 0.7998 0.0464 -0.5204 35900TIP3 H164274 2.208 11.555 4.351 -0.7926 -2.0347 0.8983 35900TIP3 H264275 2.301 11.445 4.396 0.8331 -0.2829 1.9759 35901TIP3 OH264276 10.679 4.370 1.286 0.2060 0.3673 1.1322 35901TIP3 H164277 10.645 4.457 1.264 0.3040 -0.1034 -1.0986 35901TIP3 H264278 10.774 4.380 1.280 0.1897 -0.2015 -0.6312 35902TIP3 OH264279 4.991 3.986 12.757 0.2102 -0.1541 0.3571 35902TIP3 H164280 4.955 4.069 12.788 -0.6181 0.6134 -2.3527 35902TIP3 H264281 4.918 3.944 12.711 1.3240 -1.1483 -0.5672 35903TIP3 OH264282 8.086 10.908 3.074 0.4431 -0.1951 -0.2352 35903TIP3 H164283 8.090 10.846 3.147 1.0211 0.3189 0.1770 35903TIP3 H264284 8.112 10.992 3.112 1.6782 -0.0936 -1.2216 35904TIP3 OH264285 5.578 9.483 4.901 0.5845 0.0544 -0.1161 35904TIP3 H164286 5.492 9.523 4.913 1.9112 2.6913 1.5372 35904TIP3 H264287 5.614 9.525 4.823 0.7500 -0.3037 -0.2335 35905TIP3 OH264288 2.101 2.079 2.343 -0.5028 -0.2306 -0.4732 35905TIP3 H164289 2.012 2.049 2.362 -0.4727 0.7399 1.3825 35905TIP3 H264290 2.156 2.005 2.367 -0.7025 -0.2556 -0.0905 35906TIP3 OH264291 2.467 5.346 10.829 -0.2108 -0.4260 0.1702 35906TIP3 H164292 2.432 5.397 10.903 -0.7588 -2.5353 1.4553 35906TIP3 H264293 2.553 5.318 10.858 1.4525 2.2315 -1.7896 35907TIP3 OH264294 6.803 9.020 11.672 -0.2578 -0.3165 0.0218 35907TIP3 H164295 6.793 9.011 11.766 1.0287 0.4393 0.2664 35907TIP3 H264296 6.717 9.045 11.640 -0.7208 -0.6513 0.9837 35908TIP3 OH264297 4.300 0.239 4.463 -0.0851 0.1812 -1.0661 35908TIP3 H164298 4.235 0.191 4.514 1.2549 -0.3043 0.2710 35908TIP3 H264299 4.362 0.271 4.529 0.0300 2.2323 -2.1058 35909TIP3 OH264300 10.610 7.930 2.415 0.1165 -0.7978 0.4249 35909TIP3 H164301 10.609 7.880 2.334 0.6135 -0.1660 0.0155 35909TIP3 H264302 10.527 7.977 2.417 0.5015 -0.0650 -0.2129 35910TIP3 OH264303 5.326 10.729 1.698 0.0001 -0.1876 0.0726 35910TIP3 H164304 5.349 10.815 1.733 1.7563 -0.3891 -0.4722 35910TIP3 H264305 5.335 10.738 1.603 0.9920 -1.1486 0.0467 35911TIP3 OH264306 9.600 4.006 2.551 -0.4706 -0.5462 -0.8236 35911TIP3 H164307 9.581 3.984 2.460 -0.0241 -2.9700 -0.4056 35911TIP3 H264308 9.532 3.962 2.601 0.4100 -0.8819 0.1151 35912TIP3 OH264309 10.675 3.502 3.142 0.6130 -0.0933 0.4570 35912TIP3 H164310 10.674 3.419 3.096 -1.4586 -0.7224 1.5235 35912TIP3 H264311 10.766 3.513 3.170 1.5819 -0.4925 -2.2134 35913TIP3 OH264312 3.710 0.661 4.767 -0.9760 0.3478 -0.0325 35913TIP3 H164313 3.759 0.635 4.845 -2.0134 -1.0370 0.2104 35913TIP3 H264314 3.749 0.744 4.740 0.7176 -0.1409 0.7905 35914TIP3 OH264315 7.426 10.147 3.913 -0.0028 0.1998 -0.1017 35914TIP3 H164316 7.455 10.068 3.960 -1.8193 -1.0877 -1.0163 35914TIP3 H264317 7.342 10.168 3.953 0.2029 1.3616 -0.2613 35915TIP3 OH264318 9.927 0.647 13.186 0.0947 0.7510 0.3908 35915TIP3 H164319 9.983 0.575 13.158 0.4585 0.4940 1.7227 35915TIP3 H264320 9.980 0.698 13.247 -0.6003 1.4028 0.4774 35916TIP3 OH264321 7.018 10.317 3.227 -0.3353 -0.2756 -0.1030 35916TIP3 H164322 6.991 10.397 3.181 0.1634 -0.5464 -0.8815 35916TIP3 H264323 7.088 10.346 3.286 1.3996 -0.4743 -1.9650 35917TIP3 OH264324 8.474 9.322 10.100 -0.2845 -0.6080 -0.0181 35917TIP3 H164325 8.527 9.295 10.175 -0.1282 -1.1097 -0.3075 35917TIP3 H264326 8.513 9.405 10.071 -0.8183 -0.0066 0.9213 35918TIP3 OH264327 9.665 0.449 11.692 -0.0044 -0.1638 0.0611 35918TIP3 H164328 9.642 0.375 11.635 1.5953 -0.6830 0.0372 35918TIP3 H264329 9.622 0.429 11.775 -1.1262 -0.1574 -0.5036 35919TIP3 OH264330 6.381 3.757 2.721 -0.0509 0.1853 -0.2858 35919TIP3 H164331 6.363 3.672 2.761 -1.0848 1.1670 1.4390 35919TIP3 H264332 6.463 3.743 2.673 -0.7432 -2.0467 -0.9634 35920TIP3 OH264333 10.964 5.942 3.189 -0.8456 -0.5531 -0.0937 35920TIP3 H164334 11.056 5.919 3.200 -0.4919 1.2360 1.0939 35920TIP3 H264335 10.961 5.994 3.108 -0.5049 0.7232 0.6847 35921TIP3 OH264336 10.259 9.214 0.265 0.1643 -0.3693 0.1507 35921TIP3 H164337 10.216 9.153 0.205 0.3438 -0.8277 0.4786 35921TIP3 H264338 10.340 9.169 0.291 -0.3279 -0.5730 1.4181 35922TIP3 OH264339 11.307 6.867 12.856 -0.1128 -0.0968 -0.2017 35922TIP3 H164340 11.252 6.883 12.780 -1.6100 -2.0248 0.4207 35922TIP3 H264341 11.396 6.890 12.826 -0.9741 1.5765 -1.6978 35923TIP3 OH264342 3.307 4.336 12.637 0.5071 -0.2296 -0.3102 35923TIP3 H164343 3.385 4.322 12.584 -0.3520 1.2185 -2.0536 35923TIP3 H264344 3.239 4.361 12.575 -0.1555 3.1828 1.5237 35924TIP3 OH264345 5.915 0.969 2.712 -0.2506 0.2822 0.1710 35924TIP3 H164346 5.870 0.885 2.700 1.0303 -0.3874 -0.0310 35924TIP3 H264347 5.861 1.032 2.664 -0.1286 -0.7817 -1.4139 35925TIP3 OH264348 0.315 6.478 4.053 -0.1188 0.2595 0.5547 35925TIP3 H164349 0.221 6.495 4.046 0.2143 2.2736 0.2846 35925TIP3 H264350 0.340 6.515 4.138 0.6362 0.8758 0.0764 35926TIP3 OH264351 6.276 5.497 0.924 0.1703 0.0735 -0.3787 35926TIP3 H164352 6.183 5.483 0.905 -0.4295 -0.4786 2.5028 35926TIP3 H264353 6.308 5.411 0.952 0.5758 0.9348 2.0603 35927TIP3 OH264354 4.319 8.248 2.151 -0.0699 0.2074 0.3167 35927TIP3 H164355 4.327 8.204 2.066 -0.9099 4.2071 -2.0893 35927TIP3 H264356 4.224 8.252 2.166 0.0538 0.0674 1.1577 35928TIP3 OH264357 0.678 2.296 10.355 0.9187 0.0483 -0.2909 35928TIP3 H164358 0.595 2.248 10.367 1.4920 -0.8420 0.2285 35928TIP3 H264359 0.651 2.385 10.332 -0.1871 -0.2456 -0.1903 35929TIP3 OH264360 11.198 6.876 3.842 -0.2575 0.3080 0.2216 35929TIP3 H164361 11.204 6.970 3.861 2.9763 -0.0265 1.5677 35929TIP3 H264362 11.182 6.836 3.927 -0.9585 -0.4233 -0.2433 35930TIP3 OH264363 3.741 6.576 2.943 -0.4643 0.6785 0.3532 35930TIP3 H164364 3.835 6.572 2.928 -0.2215 1.9715 1.3055 35930TIP3 H264365 3.718 6.668 2.927 -1.3999 0.5677 0.9508 35931TIP3 OH264366 0.960 3.000 4.205 0.1161 -0.3503 -0.3796 35931TIP3 H164367 0.951 3.067 4.137 1.9452 -0.0930 -0.4221 35931TIP3 H264368 1.011 3.042 4.274 -0.5100 -1.0571 0.5457 35932TIP3 OH264369 4.158 9.469 4.558 -0.3568 0.5830 0.3242 35932TIP3 H164370 4.065 9.464 4.578 0.0326 -0.7188 2.0248 35932TIP3 H264371 4.162 9.492 4.465 -2.3726 -0.9536 -0.2028 35933TIP3 OH264372 1.390 10.646 2.980 -0.1536 0.3496 0.5243 35933TIP3 H164373 1.429 10.584 3.041 1.6033 2.4566 1.6894 35933TIP3 H264374 1.298 10.651 3.005 0.0701 -0.4156 1.5487 35934TIP3 OH264375 10.587 4.121 3.731 -0.4302 -0.2612 0.2995 35934TIP3 H164376 10.663 4.113 3.787 0.0847 -2.8907 -0.6478 35934TIP3 H264377 10.600 4.054 3.663 -1.5588 1.9695 -2.3062 35935TIP3 OH264378 11.040 0.695 1.971 -0.2436 0.3463 0.0230 35935TIP3 H164379 11.027 0.676 1.878 0.8673 -0.7958 0.0668 35935TIP3 H264380 11.127 0.733 1.975 -0.6952 1.3584 0.4942 35936TIP3 OH264381 9.460 5.000 9.851 0.3024 0.2997 -0.1187 35936TIP3 H164382 9.479 4.948 9.774 -2.1291 0.9724 -1.2765 35936TIP3 H264383 9.543 5.005 9.899 1.2817 -2.1295 -1.4378 35937TIP3 OH264384 1.636 6.522 3.863 -0.5224 -0.1031 -0.0092 35937TIP3 H164385 1.610 6.469 3.787 -1.9325 0.7785 -0.1885 35937TIP3 H264386 1.669 6.604 3.825 -0.2660 -0.0605 0.3027 35938TIP3 OH264387 4.730 0.421 0.397 0.2729 0.3886 0.3411 35938TIP3 H164388 4.695 0.472 0.470 -1.2368 3.4031 -2.2101 35938TIP3 H264389 4.689 0.459 0.319 2.7007 -1.7605 -2.2488 35939TIP3 OH264390 2.808 7.525 12.735 -0.2170 0.9814 -0.0114 35939TIP3 H164391 2.723 7.568 12.724 -0.7248 0.0174 -0.0247 35939TIP3 H264392 2.820 7.476 12.653 -0.1971 0.2091 0.4415 35940TIP3 OH264393 10.561 4.388 5.019 0.2933 -0.0238 0.0987 35940TIP3 H164394 10.478 4.390 4.971 0.7304 -0.5316 -0.7046 35940TIP3 H264395 10.578 4.479 5.043 -0.8519 0.0007 0.9241 35941TIP3 OH264396 11.454 1.493 3.390 -0.0836 -0.0647 -0.6174 35941TIP3 H164397 11.429 1.463 3.477 0.5671 -2.2571 -1.1210 35941TIP3 H264398 11.408 1.576 3.379 -2.3998 -1.0879 0.7298 35942TIP3 OH264399 8.139 3.713 12.973 0.3648 0.5915 -0.4186 35942TIP3 H164400 8.049 3.714 12.939 0.1678 2.2411 0.0722 35942TIP3 H264401 8.153 3.801 13.006 1.7405 -0.0034 0.6786 35943TIP3 OH264402 4.373 4.090 10.862 0.4412 -0.3958 -0.1218 35943TIP3 H164403 4.322 4.009 10.866 -0.0152 -0.1104 -0.0147 35943TIP3 H264404 4.406 4.102 10.951 -0.9119 0.4157 0.3101 35944TIP3 OH264405 7.683 1.934 1.660 -0.6019 0.2237 0.0958 35944TIP3 H164406 7.700 1.877 1.736 2.5430 0.5171 -0.2500 35944TIP3 H264407 7.633 1.880 1.600 -1.2133 -0.7704 1.4521 35945TIP3 OH264408 4.331 4.158 2.850 0.2664 0.1457 0.0030 35945TIP3 H164409 4.308 4.159 2.943 0.2604 1.0861 -0.0022 35945TIP3 H264410 4.420 4.193 2.847 0.1577 0.3872 -0.3727 35946TIP3 OH264411 1.672 4.004 1.197 0.2488 -0.1857 -0.6002 35946TIP3 H164412 1.610 4.064 1.238 -1.1101 -1.5160 -0.5978 35946TIP3 H264413 1.640 3.917 1.222 2.1943 -0.9157 -0.5272 35947TIP3 OH264414 1.989 2.075 0.603 -0.0606 0.0224 0.1803 35947TIP3 H164415 1.973 2.084 0.697 2.3805 -1.6858 0.8731 35947TIP3 H264416 1.958 1.987 0.582 0.1753 0.0786 -0.4208 35948TIP3 OH264417 6.514 2.508 9.546 -0.3147 0.1862 -0.0704 35948TIP3 H164418 6.458 2.435 9.521 -0.1120 -1.6724 4.0497 35948TIP3 H264419 6.590 2.466 9.587 0.5695 2.7055 1.0522 35949TIP3 OH264420 7.913 4.588 13.294 -0.5271 -0.2203 0.4791 35949TIP3 H164421 7.819 4.604 13.284 -0.4919 0.5039 1.2177 35949TIP3 H264422 7.919 4.526 13.367 -0.6035 -3.0200 -1.7083 35950TIP3 OH264423 7.173 1.374 9.176 -0.8107 0.3686 -0.2840 35950TIP3 H164424 7.200 1.356 9.086 -0.9728 0.0245 -0.2652 35950TIP3 H264425 7.210 1.460 9.195 -0.3449 0.2223 -0.5068 35951TIP3 OH264426 7.347 6.012 3.087 0.1410 -0.2304 -0.2275 35951TIP3 H164427 7.413 5.946 3.108 0.2300 -0.3134 -0.7346 35951TIP3 H264428 7.390 6.070 3.024 -0.6728 -1.0659 -1.6197 35952TIP3 OH264429 2.185 4.184 2.175 -0.5573 0.1347 0.3672 35952TIP3 H164430 2.260 4.236 2.204 1.9056 -1.7059 -2.2179 35952TIP3 H264431 2.212 4.093 2.191 -3.5540 -0.5789 2.1163 35953TIP3 OH264432 7.376 7.330 2.772 -0.6003 0.0525 0.2341 35953TIP3 H164433 7.381 7.304 2.680 -1.4849 0.2848 0.1118 35953TIP3 H264434 7.401 7.252 2.820 -0.4913 -0.1812 -0.1937 35954TIP3 OH264435 4.717 1.655 10.679 0.1961 0.2084 0.9371 35954TIP3 H164436 4.807 1.621 10.684 0.0909 -0.0862 0.8400 35954TIP3 H264437 4.673 1.597 10.616 -0.3980 -0.3981 1.8924 35955TIP3 OH264438 6.472 10.351 13.080 -0.3870 -0.1732 0.6006 35955TIP3 H164439 6.565 10.374 13.074 -0.7378 1.1596 0.0199 35955TIP3 H264440 6.445 10.387 13.165 -0.3047 -0.8999 0.9486 35956TIP3 OH264441 4.328 0.166 1.171 -0.5596 -0.2414 -0.4393 35956TIP3 H164442 4.343 0.238 1.231 0.0290 -0.0998 -0.7511 35956TIP3 H264443 4.345 0.202 1.084 -0.3408 -0.7244 -0.6058 35957TIP3 OH264444 3.086 11.252 1.242 0.5247 -0.3152 0.6943 35957TIP3 H164445 3.134 11.288 1.168 1.0586 -1.2915 0.5472 35957TIP3 H264446 3.127 11.293 1.319 0.3652 0.2446 0.4845 35958TIP3 OH264447 9.337 8.500 2.724 0.3613 -0.8144 -0.0977 35958TIP3 H164448 9.336 8.580 2.671 0.4857 -1.8548 -1.7488 35958TIP3 H264449 9.426 8.466 2.712 0.3266 -1.1688 0.6489 35959TIP3 OH264450 8.033 4.998 2.880 0.1278 -0.0564 -0.0977 35959TIP3 H164451 8.101 5.051 2.839 -0.3098 0.4685 -0.1442 35959TIP3 H264452 7.956 5.054 2.883 0.3900 0.2823 2.2770 35960TIP3 OH264453 5.072 11.583 12.830 -0.0283 -0.5965 -0.9733 35960TIP3 H164454 5.167 11.587 12.820 -0.1021 -0.1799 -1.6336 35960TIP3 H264455 5.052 11.490 12.837 0.3909 -0.7147 -1.2972 35961TIP3 OH264456 9.334 5.950 11.197 0.1487 -0.4530 0.0789 35961TIP3 H164457 9.352 6.039 11.167 -0.8984 0.5786 2.2435 35961TIP3 H264458 9.258 5.922 11.146 -0.7971 0.7348 0.7614 35962TIP3 OH264459 8.609 3.437 12.282 0.0871 -0.2987 -0.4280 35962TIP3 H164460 8.549 3.490 12.229 1.8964 0.4922 -1.8326 35962TIP3 H264461 8.572 3.438 12.370 -0.7098 2.1308 -0.7239 35963TIP3 OH264462 0.933 9.606 4.836 0.0999 -0.3832 -0.9417 35963TIP3 H164463 0.984 9.662 4.778 -1.8623 0.5912 -1.8240 35963TIP3 H264464 0.878 9.554 4.777 0.1109 -1.4613 -0.0326 35964TIP3 OH264465 10.978 3.423 1.751 0.3477 -0.5227 -0.0662 35964TIP3 H164466 10.973 3.456 1.662 -0.1731 -0.7065 -0.1100 35964TIP3 H264467 11.056 3.463 1.788 1.6669 -1.9501 -1.2109 35965TIP3 OH264468 1.060 0.708 4.159 -0.8483 -0.0761 -0.3365 35965TIP3 H164469 1.081 0.766 4.086 -0.7853 2.3060 1.4176 35965TIP3 H264470 1.128 0.642 4.159 1.9403 2.5552 0.2180 35966TIP3 OH264471 5.907 7.237 12.530 -0.2204 0.6002 0.3273 35966TIP3 H164472 5.970 7.173 12.566 0.3793 1.2628 0.4798 35966TIP3 H264473 5.961 7.313 12.508 -0.8664 0.8858 -0.2717 35967TIP3 OH264474 3.016 3.057 12.078 0.2511 -0.0464 -0.5354 35967TIP3 H164475 2.977 3.035 12.163 -0.0925 -1.5577 -1.0618 35967TIP3 H264476 3.059 2.977 12.050 1.5614 0.8553 -1.1664 35968TIP3 OH264477 11.099 3.467 2.425 0.0480 0.3299 -0.0946 35968TIP3 H164478 11.115 3.560 2.412 0.6816 -0.1238 -3.3714 35968TIP3 H264479 11.126 3.426 2.343 0.7858 -2.9042 1.5939 35969TIP3 OH264480 4.625 1.835 3.369 0.0243 -0.2431 0.1393 35969TIP3 H164481 4.693 1.768 3.366 1.0333 0.7717 -1.5137 35969TIP3 H264482 4.668 1.912 3.405 -1.0130 -0.3080 1.6256 35970TIP3 OH264483 0.828 0.271 4.503 -0.5455 0.3948 -0.5083 35970TIP3 H164484 0.795 0.358 4.527 -0.5061 0.2539 0.0914 35970TIP3 H264485 0.758 0.232 4.451 -1.1203 0.3043 0.2960 35971TIP3 OH264486 2.491 9.802 8.881 0.7626 -0.0630 -0.4572 35971TIP3 H164487 2.496 9.706 8.877 0.8647 -0.0925 0.3659 35971TIP3 H264488 2.528 9.830 8.797 -1.9009 -0.7939 -2.0237 35972TIP3 OH264489 1.809 4.455 3.109 -0.6798 0.1362 0.1410 35972TIP3 H164490 1.888 4.493 3.147 -1.0868 1.6897 -0.4918 35972TIP3 H264491 1.739 4.477 3.170 -0.9989 0.8359 -0.4671 35973TIP3 OH264492 9.351 8.452 12.105 -0.4560 -0.1116 0.0656 35973TIP3 H164493 9.445 8.440 12.119 0.0065 2.5014 -0.2310 35973TIP3 H264494 9.324 8.376 12.053 1.7139 -0.4377 -0.6888 35974TIP3 OH264495 11.521 9.016 3.399 0.6078 -0.7540 -0.0814 35974TIP3 H164496 11.448 9.077 3.387 1.3638 -0.0574 -1.4048 35974TIP3 H264497 11.598 9.072 3.410 1.1984 -1.4656 -0.4597 35975TIP3 OH264498 2.129 9.205 3.387 -0.2551 0.8056 0.5195 35975TIP3 H164499 2.047 9.250 3.367 -0.7760 -0.7212 -0.9636 35975TIP3 H264500 2.193 9.244 3.328 -0.3515 0.6607 0.3201 35976TIP3 OH264501 10.607 0.050 4.325 0.2873 0.2447 0.3036 35976TIP3 H164502 10.690 0.005 4.334 -0.2540 -0.5069 1.8803 35976TIP3 H264503 10.630 0.142 4.313 1.5541 -0.4105 -5.6474 35977TIP3 OH264504 10.657 5.359 0.766 -0.5865 0.1228 0.0243 35977TIP3 H164505 10.631 5.342 0.675 2.1753 2.3591 -1.3275 35977TIP3 H264506 10.579 5.399 0.805 -1.9705 -1.2345 -1.1614 35978TIP3 OH264507 1.061 1.335 1.944 -0.5611 0.0079 -0.2890 35978TIP3 H164508 0.997 1.374 2.003 -0.5782 0.5292 -0.6452 35978TIP3 H264509 1.128 1.403 1.933 -0.2894 -0.2820 -0.4490 35979TIP3 OH264510 0.914 9.018 3.526 0.3066 -0.0468 -0.0068 35979TIP3 H164511 0.882 9.024 3.436 -2.4321 -1.1409 0.7841 35979TIP3 H264512 0.965 8.937 3.527 0.7454 0.2108 -0.6591 35980TIP3 OH264513 3.078 0.449 13.235 0.6028 -0.2573 0.1363 35980TIP3 H164514 3.128 0.461 13.155 -0.6315 -0.5727 -0.7083 35980TIP3 H264515 3.085 0.533 13.280 -0.4458 0.6665 -1.3399 35981TIP3 OH264516 10.547 11.299 3.654 0.0875 0.3662 -0.1027 35981TIP3 H164517 10.612 11.293 3.585 0.7339 0.0397 0.5177 35981TIP3 H264518 10.586 11.359 3.719 0.4439 -0.9779 0.9677 35982TIP3 OH264519 10.503 9.911 12.233 0.1438 -0.0188 0.0622 35982TIP3 H164520 10.560 9.944 12.164 -0.8559 -0.9031 -1.2386 35982TIP3 H264521 10.552 9.925 12.314 1.2080 1.3550 -0.7762 35983TIP3 OH264522 11.523 8.819 13.081 -0.1610 -0.3803 0.2504 35983TIP3 H164523 11.582 8.867 13.022 -1.7865 -0.4308 -1.5457 35983TIP3 H264524 11.536 8.727 13.058 -0.6249 -0.4204 0.1413 35984TIP3 OH264525 11.412 4.664 4.674 -0.2358 0.2388 -0.5518 35984TIP3 H164526 11.357 4.632 4.602 0.3079 -0.9895 -0.4414 35984TIP3 H264527 11.360 4.645 4.753 -1.0472 2.0155 -0.5912 35985TIP3 OH264528 6.057 3.919 10.717 0.5300 -0.5678 -0.2278 35985TIP3 H164529 6.108 3.930 10.797 2.1834 -1.2300 -1.1549 35985TIP3 H264530 5.971 3.957 10.738 1.7335 1.6318 0.9823 35986TIP3 OH264531 11.191 6.896 12.598 0.5455 -0.0817 0.4175 35986TIP3 H164532 11.120 6.929 12.543 0.9538 -0.3710 -0.2897 35986TIP3 H264533 11.265 6.885 12.538 1.7340 1.8177 1.4089 35987TIP3 OH264534 11.435 7.199 4.068 0.3096 0.1469 -0.7282 35987TIP3 H164535 11.488 7.151 4.004 1.3830 0.7285 -0.3151 35987TIP3 H264536 11.488 7.199 4.147 -0.3198 0.7457 -0.2944 35988TIP3 OH264537 1.265 6.073 12.346 0.6899 0.1876 -0.6116 35988TIP3 H164538 1.203 6.013 12.388 0.4496 0.8452 0.0225 35988TIP3 H264539 1.231 6.160 12.369 2.7351 0.5894 1.1323 35989TIP3 OH264540 3.776 8.363 10.359 -0.2832 0.1620 -0.2995 35989TIP3 H164541 3.752 8.419 10.432 1.8041 -0.4540 0.9427 35989TIP3 H264542 3.692 8.332 10.324 -1.4252 -1.3549 3.2728 35990TIP3 OH264543 8.808 6.986 11.553 -0.3019 0.2747 -0.4366 35990TIP3 H164544 8.763 7.018 11.475 -0.4351 1.4943 0.1160 35990TIP3 H264545 8.888 7.037 11.557 -0.0128 -0.1992 -0.0957 35991TIP3 OH264546 7.993 3.194 10.039 -0.3036 0.2838 -0.4182 35991TIP3 H164547 7.993 3.115 9.986 -0.7743 0.0922 -0.1398 35991TIP3 H264548 8.030 3.261 9.982 -1.2781 0.2003 -1.1800 35992TIP3 OH264549 8.822 2.300 0.592 -0.6787 0.3057 -0.2394 35992TIP3 H164550 8.852 2.209 0.585 -1.6485 -0.0409 -0.0827 35992TIP3 H264551 8.892 2.352 0.552 -0.3044 -0.5467 -0.7169 35993TIP3 OH264552 7.126 9.473 2.744 0.2417 0.2788 -0.2538 35993TIP3 H164553 7.050 9.529 2.732 -1.0398 -1.3968 -0.3510 35993TIP3 H264554 7.159 9.457 2.656 0.5092 0.7160 -0.2376 35994TIP3 OH264555 8.982 2.574 3.187 -0.2664 -0.0633 0.2662 35994TIP3 H164556 8.952 2.485 3.203 -2.1305 -0.2507 -3.2126 35994TIP3 H264557 9.073 2.564 3.157 -1.1998 -1.2328 -2.5125 35995TIP3 OH264558 9.116 0.941 12.723 0.1628 -0.0243 0.3949 35995TIP3 H164559 9.031 0.958 12.762 -0.0275 -0.2364 0.0803 35995TIP3 H264560 9.165 1.023 12.733 0.1282 -0.0898 1.0948 35996TIP3 OH264561 9.101 10.963 1.340 0.0390 0.1098 0.2061 35996TIP3 H164562 9.187 11.005 1.346 -0.8596 1.8410 1.9438 35996TIP3 H264563 9.102 10.896 1.408 0.2678 -0.4107 -0.3011 35997TIP3 OH264564 2.529 10.543 4.801 0.6485 -0.1108 0.1093 35997TIP3 H164565 2.508 10.456 4.835 1.1422 -0.7770 -1.1887 35997TIP3 H264566 2.445 10.578 4.772 0.6988 -1.0694 -1.3176 35998TIP3 OH264567 11.354 8.679 4.524 -0.3560 -0.0564 -0.0010 35998TIP3 H164568 11.358 8.757 4.581 -1.2630 1.4473 -1.8880 35998TIP3 H264569 11.277 8.631 4.554 0.8057 -0.8600 1.8716 35999TIP3 OH264570 6.375 6.978 3.760 0.8686 -0.2462 0.1482 35999TIP3 H164571 6.280 6.984 3.768 0.7262 -0.0858 -1.3106 35999TIP3 H264572 6.402 6.922 3.833 -0.3297 -0.2133 0.6371 36000TIP3 OH264573 8.456 5.734 0.509 0.1652 -0.3711 -0.2983 36000TIP3 H164574 8.440 5.762 0.600 1.1684 2.7435 -0.9503 36000TIP3 H264575 8.524 5.667 0.516 -0.0190 -0.4377 1.2609 36001TIP3 OH264576 2.598 1.261 2.944 -0.0544 0.0150 0.4509 36001TIP3 H164577 2.513 1.237 2.982 -0.0527 0.4330 0.7234 36001TIP3 H264578 2.647 1.298 3.017 1.3193 -2.5408 0.9311 36002TIP3 OH264579 2.675 1.810 2.562 -0.4115 -0.1299 0.1319 36002TIP3 H164580 2.605 1.859 2.518 0.3369 0.0994 -0.8506 36002TIP3 H264581 2.710 1.870 2.627 0.7127 0.8216 -1.2795 36003TIP3 OH264582 10.623 2.288 0.929 -0.0515 -0.0297 -0.1613 36003TIP3 H164583 10.635 2.370 0.976 -1.5842 0.8692 -1.2650 36003TIP3 H264584 10.625 2.221 0.997 0.3207 0.9838 0.8588 36004TIP3 OH264585 9.778 5.211 0.285 -0.2033 0.0354 0.0014 36004TIP3 H164586 9.863 5.213 0.240 0.7255 0.2536 1.6784 36004TIP3 H264587 9.799 5.234 0.376 -2.2942 1.7388 0.1094 36005TIP3 OH264588 9.134 7.789 2.172 -0.1079 0.0461 0.2649 36005TIP3 H164589 9.130 7.713 2.114 -0.9615 1.3548 -1.4708 36005TIP3 H264590 9.200 7.846 2.134 1.2255 -0.1857 2.0870 36006TIP3 OH264591 3.535 0.021 4.501 0.6610 -0.2854 0.3294 36006TIP3 H164592 3.520 0.115 4.492 -1.5489 -0.5964 0.3267 36006TIP3 H264593 3.599 0.014 4.573 0.3192 1.1789 0.8098 36007TIP3 OH264594 2.010 1.242 12.399 0.0511 -0.2544 -0.0496 36007TIP3 H164595 2.042 1.325 12.434 1.9605 -0.5843 -0.9244 36007TIP3 H264596 2.038 1.177 12.463 -1.8759 -0.2424 0.8962 36008TIP3 OH264597 2.453 2.054 4.252 -0.3247 -0.2028 -0.0927 36008TIP3 H164598 2.536 2.071 4.295 0.7224 -1.3754 -1.5374 36008TIP3 H264599 2.392 2.116 4.291 -0.1326 -2.5965 4.7857 36009TIP3 OH264600 5.354 4.489 2.928 -0.1226 -0.0009 0.0262 36009TIP3 H164601 5.349 4.548 3.003 1.7881 -0.3754 0.4907 36009TIP3 H264602 5.264 4.456 2.917 -0.6672 0.9663 1.3830 36010TIP3 OH264603 4.414 3.193 11.952 -0.1853 -0.0924 -0.0323 36010TIP3 H164604 4.369 3.110 11.967 -0.4223 0.0786 0.2210 36010TIP3 H264605 4.375 3.253 12.016 -0.8943 0.5361 -1.0253 36011TIP3 OH264606 9.177 0.443 11.098 -0.1516 0.5346 -0.1493 36011TIP3 H164607 9.268 0.445 11.067 0.0054 -0.1255 0.2354 36011TIP3 H264608 9.139 0.525 11.068 0.9901 1.4906 0.9107 36012TIP3 OH264609 0.798 10.666 4.541 -1.0534 0.2146 0.4564 36012TIP3 H164610 0.708 10.694 4.559 -0.6416 0.5834 2.0950 36012TIP3 H264611 0.851 10.715 4.604 0.0170 -1.9959 1.3697 36013TIP3 OH264612 11.550 8.138 0.273 -0.1391 -0.0136 0.2802 36013TIP3 H164613 11.572 8.148 0.180 -0.3474 0.4059 0.2726 36013TIP3 H264614 11.528 8.046 0.282 1.1406 -0.3528 0.1867 36014TIP3 OH264615 3.048 11.193 4.069 0.2652 -0.0204 0.3542 36014TIP3 H164616 3.087 11.236 4.145 1.0651 0.5343 -0.3552 36014TIP3 H264617 3.102 11.220 3.996 -0.5509 -0.4822 -0.4361 36015TIP3 OH264618 2.718 4.079 10.988 -0.0975 0.0167 -0.1288 36015TIP3 H164619 2.689 4.131 11.062 -0.3771 2.5711 -1.8920 36015TIP3 H264620 2.814 4.079 10.995 0.2082 3.7353 -1.7369 36016TIP3 OH264621 3.471 0.470 4.101 -0.2234 -0.0151 -0.3750 36016TIP3 H164622 3.520 0.550 4.080 0.0744 0.2377 1.1511 36016TIP3 H264623 3.527 0.399 4.068 0.1797 0.3535 -0.5012 36017TIP3 OH264624 8.085 10.769 3.971 0.4945 0.4028 -0.4773 36017TIP3 H164625 8.033 10.819 4.034 -0.8197 -1.5462 0.0924 36017TIP3 H264626 8.172 10.809 3.974 -0.2212 1.9814 0.6603 36018TIP3 OH264627 2.951 0.412 10.305 0.6759 -0.1602 -0.6592 36018TIP3 H164628 2.969 0.331 10.257 0.6504 -0.0676 -0.8213 36018TIP3 H264629 2.968 0.482 10.243 -1.3287 -0.0843 -1.1888 36019TIP3 OH264630 6.735 3.656 2.807 0.1513 -0.4094 0.1749 36019TIP3 H164631 6.682 3.585 2.772 -0.8244 0.8816 -1.1152 36019TIP3 H264632 6.704 3.667 2.897 -0.8292 -0.5873 -0.1244 36020TIP3 OH264633 4.530 8.672 13.449 0.4361 -0.0815 0.9598 36020TIP3 H164634 4.500 8.599 13.503 -1.9120 -1.2936 -1.7605 36020TIP3 H264635 4.452 8.700 13.401 2.1127 1.7706 -0.8496 36021TIP3 OH264636 0.395 11.465 2.863 0.3844 0.0083 -0.3224 36021TIP3 H164637 0.415 11.559 2.856 1.2165 -0.2585 -1.9524 36021TIP3 H264638 0.363 11.441 2.776 -1.7596 -0.8224 0.6504 36022TIP3 OH264639 7.450 11.585 3.882 -0.2297 -0.0076 -0.0644 36022TIP3 H164640 7.500 11.664 3.899 0.4565 -0.5268 0.4022 36022TIP3 H264641 7.476 11.524 3.952 0.7541 -1.3196 -1.4968 36023TIP3 OH264642 3.300 10.365 3.991 -0.1026 -0.6068 -0.3606 36023TIP3 H164643 3.252 10.353 3.909 -0.9350 -1.5079 0.2352 36023TIP3 H264644 3.252 10.432 4.038 1.5418 1.4313 -1.4345 36024TIP3 OH264645 2.843 2.277 3.149 0.2723 0.2116 -0.1554 36024TIP3 H164646 2.860 2.274 3.055 -0.2464 0.7458 -0.2749 36024TIP3 H264647 2.788 2.201 3.167 2.2307 -1.2084 0.1346 36025TIP3 OH264648 9.684 8.828 3.252 -0.2809 0.3621 0.4431 36025TIP3 H164649 9.595 8.828 3.287 -1.3002 -2.9071 -1.7138 36025TIP3 H264650 9.680 8.888 3.177 -1.3871 -1.3419 -0.9493 36026TIP3 OH264651 11.119 10.037 0.201 -0.0106 -0.2820 0.2067 36026TIP3 H164652 11.064 10.012 0.275 1.0371 0.2325 1.1933 36026TIP3 H264653 11.207 10.008 0.225 0.7036 1.5935 0.0652 36027TIP3 OH264654 2.261 0.209 10.897 0.3803 -0.2117 0.3858 36027TIP3 H164655 2.308 0.152 10.959 -0.5149 -1.0043 0.3522 36027TIP3 H264656 2.174 0.170 10.891 0.2658 0.2304 -0.8990 36028TIP3 OH264657 9.628 9.439 4.537 -0.4916 -0.6977 0.1998 36028TIP3 H164658 9.601 9.528 4.562 0.2932 -0.5267 0.4751 36028TIP3 H264659 9.592 9.383 4.605 0.1282 -0.4339 0.7543 36029TIP3 OH264660 10.057 9.895 1.122 -0.8326 0.3596 -0.5264 36029TIP3 H164661 10.092 9.940 1.199 -0.2462 -0.9893 0.0235 36029TIP3 H264662 10.122 9.910 1.053 0.7456 -1.8038 0.3825 36030TIP3 OH264663 9.411 4.897 3.918 -0.3195 -0.3599 -0.0542 36030TIP3 H164664 9.403 4.886 3.824 -1.2206 1.5556 -0.2472 36030TIP3 H264665 9.456 4.981 3.929 -1.7400 0.2832 1.1913 36031TIP3 OH264666 9.030 0.384 0.801 -0.2821 0.6297 -0.1179 36031TIP3 H164667 9.037 0.324 0.874 -0.8149 -1.5596 -1.7684 36031TIP3 H264668 9.081 0.461 0.828 2.5930 -1.5417 1.1209 36032TIP3 OH264669 1.476 0.367 1.305 -0.2071 0.2549 0.4097 36032TIP3 H164670 1.555 0.333 1.263 -0.8233 -0.0901 -0.5007 36032TIP3 H264671 1.448 0.439 1.250 0.1425 1.1822 1.4100 36033TIP3 OH264672 9.818 10.712 1.929 -0.1557 -0.2495 0.1191 36033TIP3 H164673 9.913 10.724 1.931 -0.3256 1.3076 1.9305 36033TIP3 H264674 9.785 10.788 1.881 -0.5285 -0.4283 0.0867 36034TIP3 OH264675 2.029 0.037 2.271 0.3980 0.2807 -0.0838 36034TIP3 H164676 1.939 0.008 2.256 0.8825 -1.4372 0.0900 36034TIP3 H264677 2.054 -0.006 2.353 2.0535 -0.9781 -1.1987 36035TIP3 OH264678 4.931 0.889 3.795 -0.6479 -0.6430 0.5065 36035TIP3 H164679 4.867 0.886 3.866 -1.2370 -1.3358 -0.0326 36035TIP3 H264680 4.895 0.952 3.732 0.6577 1.1930 1.5225 36036TIP3 OH264681 0.847 6.417 11.261 0.0499 0.0753 -0.2603 36036TIP3 H164682 0.869 6.478 11.191 1.0109 0.2568 0.1905 36036TIP3 H264683 0.755 6.396 11.247 0.3020 -0.1122 -1.7519 36037TIP3 OH264684 8.629 10.825 1.266 0.1837 -0.6948 -0.4958 36037TIP3 H164685 8.653 10.810 1.174 -0.2443 -0.7943 -0.5934 36037TIP3 H264686 8.667 10.910 1.287 0.7743 -0.9337 -0.5939 36038TIP3 OH264687 1.582 11.288 11.836 0.4813 -0.1315 -0.4671 36038TIP3 H164688 1.502 11.333 11.864 1.4766 2.7273 -1.7815 36038TIP3 H264689 1.628 11.267 11.918 -0.2397 0.9020 0.2235 36039TIP3 OH264690 8.528 9.514 9.027 0.0439 -0.2648 -0.0570 36039TIP3 H164691 8.436 9.493 9.012 0.4120 -0.4506 -2.5111 36039TIP3 H264692 8.573 9.429 9.026 0.4331 -0.0609 -0.7283 36040TIP3 OH264693 6.242 1.222 5.015 0.0785 -0.5958 -0.0910 36040TIP3 H164694 6.246 1.261 5.102 -0.2216 1.3124 -0.8858 36040TIP3 H264695 6.164 1.167 5.017 -0.1038 -0.3197 0.7430 36041TIP3 OH264696 4.565 1.932 1.259 0.2417 -0.6159 0.1718 36041TIP3 H164697 4.565 1.904 1.350 -0.5367 2.5587 1.2848 36041TIP3 H264698 4.475 1.919 1.230 -0.5754 1.9866 1.2384 36042TIP3 OH264699 0.689 7.301 3.024 -0.1150 0.2532 0.1347 36042TIP3 H164700 0.674 7.380 3.076 -0.8904 -0.2151 0.6420 36042TIP3 H264701 0.724 7.333 2.941 0.3549 1.0673 0.6305 36043TIP3 OH264702 10.703 1.298 13.544 0.4284 -0.5231 -0.4499 36043TIP3 H164703 10.681 1.367 13.482 0.4713 0.7441 0.8946 36043TIP3 H264704 10.700 1.340 13.629 1.9052 -1.8374 0.3014 36044TIP3 OH264705 0.388 1.963 10.623 0.3448 -0.1695 -0.2262 36044TIP3 H164706 0.369 1.890 10.682 -0.2622 -0.0652 -0.2909 36044TIP3 H264707 0.310 2.019 10.628 0.4215 0.0008 -0.8881 36045TIP3 OH264708 4.659 4.117 12.135 -0.0828 0.1742 0.3198 36045TIP3 H164709 4.632 4.203 12.169 2.6756 1.1463 0.3220 36045TIP3 H264710 4.643 4.123 12.041 -0.5943 0.4296 0.4220 36046TIP3 OH264711 9.588 0.598 1.519 0.7614 -0.5406 -0.0986 36046TIP3 H164712 9.647 0.554 1.457 0.2815 -1.6978 0.2392 36046TIP3 H264713 9.520 0.534 1.537 0.2659 0.2013 0.7504 36047TIP3 OH264714 2.191 3.416 4.089 -0.7892 -0.5152 0.0028 36047TIP3 H164715 2.196 3.444 3.998 -0.6668 0.7060 0.3625 36047TIP3 H264716 2.179 3.498 4.138 0.7017 -0.9724 1.2127 36048TIP3 OH264717 8.322 10.061 13.013 -0.0060 0.5044 0.5391 36048TIP3 H164718 8.248 10.020 13.058 0.0086 -0.7784 -0.5429 36048TIP3 H264719 8.370 10.105 13.083 -0.7208 -0.2861 1.5761 36049TIP3 OH264720 8.090 2.410 0.924 -0.7817 0.5656 -0.3012 36049TIP3 H164721 8.037 2.330 0.915 -2.1183 1.4229 -0.2325 36049TIP3 H264722 8.100 2.442 0.835 -0.6963 0.6187 -0.2725 36050TIP3 OH264723 0.059 2.720 4.427 -0.0421 0.2700 -0.1688 36050TIP3 H164724 0.094 2.808 4.441 3.3244 -0.7322 -1.3253 36050TIP3 H264725 0.037 2.718 4.334 0.3173 -0.2264 -0.2454 36051TIP3 OH264726 7.909 2.507 4.494 0.4324 -0.1301 0.1466 36051TIP3 H164727 7.828 2.504 4.546 0.7102 -1.3382 0.5562 36051TIP3 H264728 7.879 2.507 4.403 -0.0474 1.3243 0.2813 36052TIP3 OH264729 4.978 10.501 3.789 0.5432 0.3460 -0.1231 36052TIP3 H164730 4.987 10.406 3.789 0.5710 0.3423 -0.8438 36052TIP3 H264731 4.976 10.525 3.696 -3.1820 0.6986 -0.0661 36053TIP3 OH264732 0.042 1.103 1.409 0.2336 -1.0452 -0.1532 36053TIP3 H164733 -0.030 1.062 1.457 -1.4414 -1.7668 -3.0565 36053TIP3 H264734 0.095 1.029 1.378 0.8613 -0.6320 -0.0842 36054TIP3 OH264735 11.475 4.646 3.506 -0.5583 -0.3463 0.7504 36054TIP3 H164736 11.403 4.604 3.459 -1.3299 0.0438 1.5619 36054TIP3 H264737 11.456 4.630 3.598 1.7520 -2.4804 0.9766 36055TIP3 OH264738 5.615 1.853 12.801 0.8363 0.0915 0.7233 36055TIP3 H164739 5.579 1.857 12.889 -0.4036 -2.5211 0.4288 36055TIP3 H264740 5.636 1.761 12.787 -0.5767 0.0645 -2.2463 36056TIP3 OH264741 8.032 0.721 10.849 0.5454 0.2718 -0.4785 36056TIP3 H164742 8.105 0.664 10.870 0.8232 0.5875 -0.5825 36056TIP3 H264743 8.068 0.810 10.853 0.3104 0.3996 -1.0685 36057TIP3 OH264744 3.543 10.947 11.231 0.6191 0.0662 0.5886 36057TIP3 H164745 3.583 10.860 11.225 1.1448 0.2294 1.4985 36057TIP3 H264746 3.451 10.930 11.250 0.6992 -0.2936 0.6662 36058TIP3 OH264747 1.873 0.905 5.249 0.0116 -0.5089 -1.0554 36058TIP3 H164748 1.880 0.931 5.157 -1.6350 -0.5927 -1.2232 36058TIP3 H264749 1.884 0.810 5.248 -2.0344 -0.7862 -1.4599 36059TIP3 OH264750 7.632 0.584 12.705 -0.0005 0.1787 0.1168 36059TIP3 H164751 7.644 0.499 12.747 -0.2344 -0.8666 -1.8365 36059TIP3 H264752 7.707 0.593 12.646 -0.0704 1.2487 0.1739 36060TIP3 OH264753 11.435 11.639 1.395 0.1877 0.1354 0.9961 36060TIP3 H164754 11.440 11.616 1.302 -2.6264 3.2481 -0.1390 36060TIP3 H264755 11.367 11.582 1.430 0.1225 0.0359 0.7123 36061TIP3 OH264756 9.862 3.809 4.350 0.3280 0.3379 0.3099 36061TIP3 H164757 9.869 3.731 4.405 1.5512 0.6501 0.6454 36061TIP3 H264758 9.859 3.882 4.412 -0.2908 0.5878 -0.0095 36062TIP3 OH264759 9.827 6.304 4.410 -0.2325 -0.1421 0.2483 36062TIP3 H164760 9.767 6.297 4.484 -1.5983 0.9239 -0.7025 36062TIP3 H264761 9.824 6.218 4.368 0.7003 -0.8176 1.4998 36063TIP3 OH264762 2.744 1.859 3.688 0.0649 0.0249 -0.2447 36063TIP3 H164763 2.769 1.943 3.648 -0.4134 -0.4468 -1.6049 36063TIP3 H264764 2.650 1.853 3.673 0.0712 -0.6819 -0.0270 36064TIP3 OH264765 1.092 7.575 11.876 0.3535 -0.0358 -0.0708 36064TIP3 H164766 1.016 7.517 11.880 0.2979 -0.0501 -1.1627 36064TIP3 H264767 1.164 7.523 11.913 0.0266 -0.3377 0.1437 36065TIP3 OH264768 4.330 4.978 3.942 -0.0839 0.0428 0.2211 36065TIP3 H164769 4.266 5.041 3.910 0.7468 1.6533 1.5730 36065TIP3 H264770 4.415 5.012 3.913 0.2988 -1.3374 -0.4059 36066TIP3 OH264771 9.011 0.649 4.699 0.3777 0.4058 -0.2564 36066TIP3 H164772 9.031 0.616 4.787 -0.5435 -1.3831 -0.6866 36066TIP3 H264773 9.093 0.643 4.651 0.6236 0.3785 0.1665 36067TIP3 OH264774 3.085 0.730 3.992 -0.2867 -0.2212 -0.7298 36067TIP3 H164775 3.089 0.758 3.900 -0.2336 1.9089 -0.1182 36067TIP3 H264776 3.051 0.805 4.039 0.0278 -1.1478 1.0793 36068TIP3 OH264777 4.725 3.488 3.396 0.5768 0.0768 -0.8648 36068TIP3 H164778 4.662 3.528 3.337 1.0696 1.5015 -0.4710 36068TIP3 H264779 4.805 3.482 3.345 1.3406 2.3793 -0.0942 36069TIP3 OH264780 2.452 4.075 10.902 0.2999 0.0865 0.0706 36069TIP3 H164781 2.467 4.111 10.989 0.1119 -2.2578 1.1315 36069TIP3 H264782 2.539 4.051 10.870 0.5388 2.1532 -1.0241 36070TIP3 OH264783 5.982 10.986 1.592 -0.2083 -0.4989 0.1295 36070TIP3 H164784 6.060 11.001 1.646 0.3314 0.1574 -0.8044 36070TIP3 H264785 5.935 10.915 1.636 1.4955 -1.7018 0.0855 36071TIP3 OH264786 4.506 8.997 2.888 -0.7709 -0.4146 -0.6570 36071TIP3 H164787 4.425 8.975 2.843 -0.2148 -0.6790 -1.5673 36071TIP3 H264788 4.573 8.946 2.843 0.0180 0.4112 -0.4602 36072TIP3 OH264789 1.612 4.675 4.979 -0.1508 0.3623 -0.5478 36072TIP3 H164790 1.678 4.706 4.917 -0.6357 -1.1048 -1.8636 36072TIP3 H264791 1.537 4.733 4.965 0.8389 2.1594 1.0841 36073TIP3 OH264792 10.900 8.315 4.339 0.5299 -0.7474 0.5659 36073TIP3 H164793 10.861 8.245 4.392 -0.1960 -1.1323 -0.4311 36073TIP3 H264794 10.905 8.390 4.397 0.0738 -1.2521 1.2737 36074TIP3 OH264795 10.877 3.163 4.400 0.3514 -0.6922 -0.5086 36074TIP3 H164796 10.818 3.091 4.378 -0.4442 -0.3950 0.5969 36074TIP3 H264797 10.853 3.188 4.489 -0.9850 2.4741 -1.6363 36075TIP3 OH264798 0.886 11.104 2.395 0.3342 0.2522 0.2603 36075TIP3 H164799 0.840 11.171 2.445 -0.1722 0.8696 -0.9974 36075TIP3 H264800 0.835 11.024 2.408 -0.6976 0.7585 -0.5050 36076TIP3 OH264801 3.259 11.336 3.629 0.3525 -0.5441 0.1018 36076TIP3 H164802 3.255 11.420 3.583 -0.8866 -0.4884 0.2825 36076TIP3 H264803 3.346 11.302 3.608 0.6582 0.5162 -0.4419 36077TIP3 OH264804 6.491 9.991 12.234 0.5224 0.0881 -0.4001 36077TIP3 H164805 6.470 9.956 12.147 -0.2372 -1.7250 0.4562 36077TIP3 H264806 6.586 10.002 12.234 0.3628 2.1782 -2.1466 36078TIP3 OH264807 10.598 9.504 11.332 -0.0239 -0.3901 0.4313 36078TIP3 H164808 10.590 9.445 11.256 -0.6706 -1.0822 1.0267 36078TIP3 H264809 10.666 9.463 11.386 1.6631 0.9805 -0.5326 36079TIP3 OH264810 2.019 5.470 3.955 0.8367 -0.0551 0.2091 36079TIP3 H164811 2.030 5.394 3.897 -0.4427 0.5680 -0.8998 36079TIP3 H264812 2.107 5.506 3.964 1.4156 -1.4592 0.4859 36080TIP3 OH264813 9.615 4.413 11.198 -0.2642 0.1330 -0.0171 36080TIP3 H164814 9.563 4.334 11.186 -0.1929 0.2082 -0.9102 36080TIP3 H264815 9.626 4.448 11.109 0.3564 0.7217 0.2820 36081TIP3 OH264816 8.437 7.334 3.700 0.1152 0.0977 0.2464 36081TIP3 H164817 8.429 7.282 3.620 0.7637 -1.1153 0.9510 36081TIP3 H264818 8.530 7.354 3.707 -0.0178 0.7099 0.4002 36082TIP3 OH264819 0.532 10.261 9.848 0.6648 -0.4572 -0.5334 36082TIP3 H164820 0.575 10.238 9.765 -1.4934 -1.2431 -1.5005 36082TIP3 H264821 0.496 10.179 9.880 0.9920 -0.0542 0.9479 36083TIP3 OH264822 2.258 0.644 11.443 0.2982 0.1810 -0.7603 36083TIP3 H164823 2.209 0.566 11.470 0.6580 0.0519 -0.4687 36083TIP3 H264824 2.198 0.691 11.385 -0.7615 0.8272 0.7970 36084TIP3 OH264825 3.053 9.990 5.012 -0.1924 0.1680 -0.7536 36084TIP3 H164826 3.082 9.904 5.042 -0.8328 0.0850 -0.3561 36084TIP3 H264827 2.968 10.003 5.054 0.9617 2.0500 1.2569 36085TIP3 OH264828 5.016 9.635 4.687 0.2897 -0.0823 0.1396 36085TIP3 H164829 4.978 9.688 4.617 -1.6423 1.0460 1.9261 36085TIP3 H264830 5.064 9.698 4.741 -0.0557 -0.5532 1.0033 36086TIP3 OH264831 1.924 1.166 0.826 -0.1218 0.2029 0.0977 36086TIP3 H164832 1.990 1.208 0.882 -1.6834 1.4700 1.0834 36086TIP3 H264833 1.876 1.239 0.786 -1.2950 -0.6571 -0.1254 36087TIP3 OH264834 2.978 2.736 0.048 0.1466 0.3718 -0.1071 36087TIP3 H164835 3.045 2.724 -0.020 0.1278 -1.5213 0.1477 36087TIP3 H264836 2.915 2.666 0.032 -0.6320 0.8057 0.9638 36088TIP3 OH264837 1.556 2.437 4.913 0.7619 -0.1102 -0.1493 36088TIP3 H164838 1.626 2.487 4.957 -0.4762 0.7470 0.9120 36088TIP3 H264839 1.558 2.351 4.956 0.7373 0.1246 0.3242 36089TIP3 OH264840 9.323 3.477 2.844 -0.2129 0.5277 -0.0677 36089TIP3 H164841 9.306 3.444 2.932 -0.0638 0.0207 -0.2284 36089TIP3 H264842 9.271 3.421 2.786 -0.3833 0.9169 -0.2988 36090TIP3 OH264843 1.859 8.694 2.122 -0.2647 -0.1252 0.7422 36090TIP3 H164844 1.781 8.731 2.081 0.0214 1.2718 1.4070 36090TIP3 H264845 1.887 8.625 2.061 -1.9157 -0.5633 0.4292 36091TIP3 OH264846 3.562 8.171 11.991 -0.9265 0.0001 0.0889 36091TIP3 H164847 3.619 8.162 11.914 -1.9920 -0.1473 -0.7015 36091TIP3 H264848 3.503 8.096 11.986 -1.3486 0.2783 0.7671 36092TIP3 OH264849 8.193 4.876 4.023 -0.1593 -0.0956 -0.5662 36092TIP3 H164850 8.272 4.854 4.073 -0.6829 0.8942 0.7578 36092TIP3 H264851 8.142 4.930 4.083 -0.0933 2.5514 -2.7238 36093TIP3 OH264852 10.949 1.235 5.060 -0.1625 -0.4030 0.4691 36093TIP3 H164853 11.032 1.187 5.069 0.6756 0.9731 0.3952 36093TIP3 H264854 10.974 1.327 5.065 -1.8442 0.0375 1.5974 36094TIP3 OH264855 8.665 7.644 0.794 -0.2834 -0.8777 0.5037 36094TIP3 H164856 8.704 7.557 0.800 -2.1988 -1.8903 -0.7061 36094TIP3 H264857 8.572 7.630 0.811 -0.6477 0.9465 0.2387 36095TIP3 OH264858 11.316 10.682 8.642 0.2165 -0.0437 -0.1100 36095TIP3 H164859 11.274 10.763 8.670 0.4914 -0.6900 2.3997 36095TIP3 H264860 11.410 10.698 8.652 0.6378 0.7890 -3.9974 36096TIP3 OH264861 4.847 1.608 0.487 0.2404 0.0481 -0.5231 36096TIP3 H164862 4.823 1.525 0.447 1.3755 -0.2589 -0.5869 36096TIP3 H264863 4.866 1.586 0.579 0.1758 0.3000 -0.4483 36097TIP3 OH264864 2.108 4.587 1.820 -0.1137 -0.1562 -0.2098 36097TIP3 H164865 2.015 4.583 1.797 0.1007 -1.3967 -0.9876 36097TIP3 H264866 2.154 4.584 1.736 0.6417 -0.8578 0.2100 36098TIP3 OH264867 11.283 9.434 2.535 0.1542 -0.2967 -0.1593 36098TIP3 H164868 11.323 9.412 2.451 3.0756 -0.8272 1.2429 36098TIP3 H264869 11.255 9.349 2.570 -1.6094 -0.0127 -0.7794 36099TIP3 OH264870 3.838 1.020 0.921 -0.5570 0.5729 0.1576 36099TIP3 H164871 3.818 1.099 0.971 -0.0081 -0.3147 1.8357 36099TIP3 H264872 3.835 0.949 0.985 -0.6628 -0.7313 -1.2397 36100TIP3 OH264873 2.221 3.695 2.998 -0.0152 -0.1895 0.2645 36100TIP3 H164874 2.180 3.728 3.077 1.2201 -1.1124 1.3274 36100TIP3 H264875 2.199 3.602 2.996 0.9710 -0.4311 0.1849 36101TIP3 OH264876 0.998 11.234 13.179 -0.1173 0.0349 0.1423 36101TIP3 H164877 1.000 11.293 13.103 1.3184 0.2944 0.3557 36101TIP3 H264878 1.001 11.293 13.254 0.3415 -0.2691 0.3675 36102TIP3 OH264879 1.558 2.743 2.763 -0.4934 0.3409 -0.0029 36102TIP3 H164880 1.531 2.771 2.850 -0.3076 -1.1862 0.5791 36102TIP3 H264881 1.542 2.648 2.762 0.8355 0.0853 -1.1137 36103TIP3 OH264882 1.943 4.108 11.435 0.4959 -0.5236 -0.5216 36103TIP3 H164883 1.956 4.019 11.404 -0.9275 -0.3296 -1.7527 36103TIP3 H264884 1.927 4.159 11.356 -1.6312 0.2790 0.3553 36104TIP3 OH264885 10.852 1.839 8.944 -0.3571 0.4456 0.3378 36104TIP3 H164886 10.868 1.748 8.970 -0.7848 0.9289 2.4496 36104TIP3 H264887 10.858 1.838 8.848 0.2101 -1.6838 0.3520 36105TIP3 OH264888 3.053 5.671 1.768 -0.2854 0.4970 0.6489 36105TIP3 H164889 3.139 5.686 1.729 0.3440 -1.5509 1.1149 36105TIP3 H264890 2.992 5.683 1.696 0.5698 0.0676 -0.1787 36106TIP3 OH264891 1.541 1.826 11.174 0.1424 -0.0043 0.2947 36106TIP3 H164892 1.467 1.845 11.231 -0.1176 0.4726 -0.2022 36106TIP3 H264893 1.601 1.900 11.186 -0.9497 1.2838 -1.7678 36107TIP3 OH264894 4.678 10.359 3.345 0.2666 -0.2169 0.4233 36107TIP3 H164895 4.728 10.278 3.337 0.4554 -0.1854 1.2558 36107TIP3 H264896 4.611 10.340 3.410 -0.3191 -0.0131 -0.1136 36108TIP3 OH264897 0.928 10.969 13.059 0.2536 0.1481 0.3659 36108TIP3 H164898 1.020 10.989 13.041 0.1528 1.4300 1.1546 36108TIP3 H264899 0.925 10.951 13.152 -0.3740 0.5927 0.4350 36109TIP3 OH264900 1.158 11.326 4.827 0.7494 0.3092 0.6463 36109TIP3 H164901 1.176 11.362 4.914 -0.8165 2.1297 0.2853 36109TIP3 H264902 1.239 11.337 4.779 1.2066 0.5764 1.4643 36110TIP3 OH264903 9.895 2.456 11.799 -0.4262 -0.4821 0.0180 36110TIP3 H164904 9.868 2.548 11.799 0.2003 -0.2797 1.0172 36110TIP3 H264905 9.852 2.418 11.723 -0.7744 0.6165 -0.3484 36111TIP3 OH264906 1.305 3.128 1.060 -0.4647 -0.0743 0.5003 36111TIP3 H164907 1.377 3.108 1.001 0.8863 0.6205 1.8401 36111TIP3 H264908 1.253 3.047 1.063 1.1196 -1.1209 0.6865 36112TIP3 OH264909 11.418 5.413 0.339 0.0633 -0.4125 -0.8196 36112TIP3 H164910 11.386 5.381 0.255 1.5267 -0.4334 -1.4007 36112TIP3 H264911 11.363 5.489 0.358 0.6320 0.4697 -2.5173 36113TIP3 OH264912 4.324 4.518 4.600 1.0095 -0.1728 -0.2820 36113TIP3 H164913 4.243 4.566 4.611 0.7277 -0.5979 -0.4642 36113TIP3 H264914 4.351 4.494 4.689 0.7295 -0.3661 -0.2492 36114TIP3 OH264915 11.144 0.757 4.851 0.0619 -0.4937 0.0178 36114TIP3 H164916 11.065 0.796 4.814 0.3499 0.3349 0.2650 36114TIP3 H264917 11.114 0.715 4.932 -0.1771 -0.4138 -0.0295 36115TIP3 OH264918 3.603 1.019 1.174 -0.1706 -0.4055 -0.8446 36115TIP3 H164919 3.673 1.078 1.147 -0.9251 0.6785 -0.5216 36115TIP3 H264920 3.646 0.954 1.230 0.6333 0.0216 -0.9582 36116TIP3 OH264921 1.999 8.762 13.061 -0.2615 -0.1209 -0.3345 36116TIP3 H164922 2.005 8.674 13.099 -3.2342 -0.4709 -0.4485 36116TIP3 H264923 2.079 8.771 13.009 0.7830 -2.1990 0.7946 36117TIP3 OH264924 1.789 1.924 2.985 0.7628 0.5479 0.4602 36117TIP3 H164925 1.798 2.017 2.966 -0.3468 0.5029 -0.4023 36117TIP3 H264926 1.755 1.921 3.075 2.2444 0.8969 1.0638 36118TIP3 OH264927 2.481 7.587 0.153 -0.1783 0.0652 0.6760 36118TIP3 H164928 2.434 7.574 0.235 -0.6673 0.1982 0.4206 36118TIP3 H264929 2.531 7.506 0.141 0.9100 0.5622 1.7513 36119TIP3 OH264930 3.307 8.255 10.344 -0.3046 0.0624 0.2049 36119TIP3 H164931 3.392 8.264 10.301 0.1527 -0.6028 0.9357 36119TIP3 H264932 3.274 8.169 10.317 -0.6364 0.2140 0.1182 36120TIP3 OH264933 9.523 4.451 3.632 0.1689 -0.3389 -0.6016 36120TIP3 H164934 9.464 4.389 3.675 0.2112 -1.2597 -1.8471 36120TIP3 H264935 9.465 4.509 3.582 -0.1005 2.2015 2.3301 36121TIP3 OH264936 10.385 0.734 3.245 -0.3671 -0.2076 0.0432 36121TIP3 H164937 10.393 0.643 3.275 0.8843 0.1094 0.7790 36121TIP3 H264938 10.339 0.779 3.316 -1.1651 -0.2991 -0.4095 36122TIP3 OH264939 7.962 2.181 1.968 0.1030 0.5292 -0.1708 36122TIP3 H164940 7.874 2.149 1.986 -0.0035 -0.0825 -1.5691 36122TIP3 H264941 7.975 2.253 2.029 -1.3351 0.5851 0.1072 36123TIP3 OH264942 0.775 2.673 3.390 -0.5672 0.2779 0.3603 36123TIP3 H164943 0.833 2.599 3.404 -0.1826 0.5777 0.3635 36123TIP3 H264944 0.805 2.712 3.308 -1.1446 0.0843 0.0474 36124TIP3 OH264945 9.324 3.442 11.388 -0.0423 0.7323 0.5621 36124TIP3 H164946 9.353 3.396 11.467 0.2020 -0.7228 -0.3405 36124TIP3 H264947 9.298 3.529 11.419 -0.3849 0.0495 2.3148 36125TIP3 OH264948 10.573 2.951 4.444 0.2912 -0.5060 -0.4688 36125TIP3 H164949 10.659 2.910 4.449 0.5955 0.2454 2.1634 36125TIP3 H264950 10.531 2.930 4.528 -1.5515 0.2755 -1.1378 36126TIP3 OH264951 0.136 7.036 12.661 -0.3720 -0.1231 0.1682 36126TIP3 H164952 0.130 7.131 12.664 1.2652 -0.0172 2.1630 36126TIP3 H264953 0.063 7.005 12.714 0.4166 0.1359 1.4395 36127TIP3 OH264954 0.901 0.729 4.399 -0.9208 -0.0165 -0.2758 36127TIP3 H164955 0.968 0.730 4.332 -0.5055 -0.2508 0.1281 36127TIP3 H264956 0.861 0.816 4.394 0.2227 0.5726 0.2736 36128TIP3 OH264957 2.794 11.140 3.227 -0.3280 -0.0133 -0.1982 36128TIP3 H164958 2.873 11.194 3.227 0.3435 -0.9565 -0.3667 36128TIP3 H264959 2.733 11.186 3.170 0.3857 0.3304 -0.6997 36129TIP3 OH264960 1.057 10.289 4.869 0.2913 -0.4731 -0.0671 36129TIP3 H164961 1.021 10.339 4.942 0.1090 0.2119 -0.6096 36129TIP3 H264962 1.031 10.199 4.885 -1.8980 0.0213 -0.5658 36130TIP3 OH264963 8.771 3.826 0.975 0.0344 0.2947 0.4558 36130TIP3 H164964 8.687 3.781 0.963 0.1134 0.7681 -2.6295 36130TIP3 H264965 8.836 3.766 0.937 0.8934 0.6804 1.2686 36131TIP3 OH264966 6.278 1.762 2.611 0.4243 -0.0413 -0.3321 36131TIP3 H164967 6.353 1.805 2.569 1.2840 -0.7892 0.4042 36131TIP3 H264968 6.269 1.806 2.695 -1.3055 1.4603 -1.2296 36132TIP3 OH264969 11.232 6.130 3.100 0.1418 -0.3329 0.6212 36132TIP3 H164970 11.281 6.059 3.142 -0.2365 -0.3041 1.1285 36132TIP3 H264971 11.162 6.085 3.053 1.6018 -0.5089 -1.5177 36133TIP3 OH264972 5.333 5.821 3.109 -0.0777 -0.1858 0.4854 36133TIP3 H164973 5.303 5.854 3.194 0.9255 -0.9142 1.1311 36133TIP3 H264974 5.414 5.774 3.128 -0.6374 -1.6838 -0.6441 36134TIP3 OH264975 7.026 3.035 1.769 -0.1406 -0.3069 0.5424 36134TIP3 H164976 6.993 3.103 1.710 0.0239 -1.1908 -0.6023 36134TIP3 H264977 6.947 2.992 1.802 -0.2591 -2.0785 -1.7864 36135TIP3 OH264978 10.605 10.505 3.148 0.0471 0.0089 -0.4281 36135TIP3 H164979 10.683 10.525 3.200 -0.6009 -0.4384 0.7636 36135TIP3 H264980 10.618 10.414 3.121 -0.2884 -0.2402 0.2218 36136TIP3 OH264981 1.471 5.786 11.156 -0.3358 0.2978 -0.4442 36136TIP3 H164982 1.378 5.776 11.175 -0.6275 2.6207 -0.3211 36136TIP3 H264983 1.474 5.813 11.064 0.2482 -0.1914 -0.5738 36137TIP3 OH264984 3.384 7.492 2.717 -0.3502 0.0244 0.4899 36137TIP3 H164985 3.475 7.489 2.748 -0.3384 -0.7929 0.3982 36137TIP3 H264986 3.339 7.549 2.780 0.4034 1.1889 0.0236 36138TIP3 OH264987 2.377 10.750 4.483 -0.6222 -0.0985 0.1067 36138TIP3 H164988 2.466 10.785 4.481 0.0406 -1.6926 0.1071 36138TIP3 H264989 2.352 10.752 4.575 0.3081 -1.6883 0.4324 36139TIP3 OH264990 9.432 9.942 4.370 0.1701 -0.6728 0.5911 36139TIP3 H164991 9.416 9.951 4.464 0.3191 -4.4756 1.1354 36139TIP3 H264992 9.489 9.865 4.362 0.0756 -0.5591 -2.6493 36140TIP3 OH264993 6.717 1.160 2.874 0.3256 0.1505 -0.1690 36140TIP3 H164994 6.745 1.216 2.946 -0.9947 0.7693 -0.1034 36140TIP3 H264995 6.792 1.156 2.815 0.6679 1.4440 0.1609 36141TIP3 OH264996 2.406 4.153 3.071 -0.3889 0.2273 0.0057 36141TIP3 H164997 2.352 4.231 3.061 -1.8245 -0.5739 1.0973 36141TIP3 H264998 2.479 4.181 3.127 -0.6584 0.8971 0.0305 36142TIP3 OH264999 5.580 0.969 11.772 -0.3750 0.0271 -0.2354 36142TIP3 H165000 5.657 0.914 11.753 -1.5902 -1.3184 -1.4990 36142TIP3 H265001 5.570 0.964 11.867 1.9974 1.5470 0.2037 36143TIP3 OH265002 7.115 1.877 4.910 0.6081 -0.2828 -0.7594 36143TIP3 H165003 7.128 1.924 4.827 0.9739 -0.2872 -0.7049 36143TIP3 H265004 7.025 1.898 4.935 0.6391 0.0751 -0.9340 36144TIP3 OH265005 6.775 0.668 4.115 -0.3138 0.0678 -0.2197 36144TIP3 H165006 6.705 0.689 4.053 0.6787 0.0716 -1.3884 36144TIP3 H265007 6.854 0.664 4.061 0.4531 -0.8305 0.9173 36145TIP3 OH265008 10.878 7.617 4.448 -0.2408 0.4872 0.4400 36145TIP3 H165009 10.817 7.580 4.511 1.6507 0.6331 2.4820 36145TIP3 H265010 10.924 7.686 4.496 -0.5442 2.5102 -1.9157 36146TIP3 OH265011 2.022 7.663 4.451 -0.0486 0.8081 0.1914 36146TIP3 H165012 1.962 7.639 4.380 -1.4087 2.5827 0.6969 36146TIP3 H265013 2.076 7.733 4.415 1.7682 -0.6996 -0.2263 36147TIP3 OH265014 0.727 3.843 4.470 0.8085 -0.0696 0.1442 36147TIP3 H165015 0.692 3.864 4.556 0.6044 1.3206 -0.2518 36147TIP3 H265016 0.772 3.923 4.443 -0.3826 0.0356 -1.6555 36148TIP3 OH265017 11.373 0.799 0.514 0.3626 0.3892 -0.3788 36148TIP3 H165018 11.297 0.807 0.456 1.4647 0.6087 -1.8670 36148TIP3 H265019 11.412 0.714 0.491 -0.1243 -0.3277 1.2899 36149TIP3 OH265020 10.475 0.133 1.293 -0.2638 -0.0295 -0.1250 36149TIP3 H165021 10.511 0.222 1.296 2.1055 -0.8302 -1.5659 36149TIP3 H265022 10.497 0.094 1.378 -1.0581 0.6293 0.3991 36150TIP3 OH265023 11.240 1.312 12.912 -0.0398 -0.2790 0.8751 36150TIP3 H165024 11.209 1.403 12.907 -0.2838 -0.3336 1.3045 36150TIP3 H265025 11.336 1.319 12.908 -0.0853 -0.2163 -1.9877 36151TIP3 OH265026 1.650 10.358 4.011 0.5264 -0.5234 -0.8336 36151TIP3 H165027 1.653 10.387 3.920 -1.5529 1.1524 -0.4508 36151TIP3 H265028 1.569 10.396 4.046 1.1991 -1.1966 1.6964 36152TIP3 OH265029 2.537 10.894 1.858 -0.1154 -0.3188 -0.0310 36152TIP3 H165030 2.450 10.876 1.821 -0.1076 -0.5472 0.0578 36152TIP3 H265031 2.552 10.822 1.919 -0.9276 1.0501 1.8730 36153TIP3 OH265032 1.592 9.398 3.755 0.1312 -0.1306 0.2491 36153TIP3 H165033 1.599 9.465 3.688 -0.7950 0.1861 0.4482 36153TIP3 H265034 1.638 9.322 3.719 0.6006 0.3879 -0.2609 36154TIP3 OH265035 10.960 0.349 1.815 -0.6093 0.6394 0.3477 36154TIP3 H165036 10.868 0.349 1.844 -0.3745 1.6031 1.1310 36154TIP3 H265037 10.977 0.440 1.789 -0.1621 0.2563 -0.7884 36155TIP3 OH265038 11.171 0.619 3.421 -0.0658 -0.2212 0.5719 36155TIP3 H165039 11.243 0.609 3.359 1.5236 -1.3741 2.4875 36155TIP3 H265040 11.156 0.531 3.455 -2.3960 0.0005 0.2966 36156TIP3 OH265041 10.739 2.709 1.887 0.1463 -0.3578 0.2521 36156TIP3 H165042 10.673 2.776 1.910 -0.8474 -1.3624 0.4195 36156TIP3 H265043 10.778 2.685 1.971 -0.6614 -1.1444 0.4235 36157TIP3 OH265044 8.715 4.891 2.945 -0.0890 -0.4908 -0.5069 36157TIP3 H165045 8.664 4.938 2.879 0.6334 0.8136 -0.1810 36157TIP3 H265046 8.654 4.875 3.017 -0.1456 0.6903 -0.2835 36158TIP3 OH265047 3.717 8.250 2.281 -0.0692 -0.4819 -0.0665 36158TIP3 H165048 3.652 8.264 2.350 -0.4401 -0.7599 -0.3621 36158TIP3 H265049 3.723 8.155 2.273 -0.9090 -0.4522 -1.2510 36159TIP3 OH265050 2.990 4.040 11.824 0.2960 -0.1492 0.3473 36159TIP3 H165051 3.083 4.039 11.847 0.1592 -2.2989 1.0001 36159TIP3 H265052 2.985 3.988 11.743 -0.1829 1.1363 -0.4742 36160TIP3 OH265053 3.084 8.677 3.918 0.2677 0.4857 0.1465 36160TIP3 H165054 3.049 8.763 3.894 -0.0048 0.5759 0.8455 36160TIP3 H265055 3.168 8.672 3.872 -0.6284 0.2654 -1.5623 36161TIP3 OH265056 3.460 1.380 2.743 0.1328 0.3674 -0.8063 36161TIP3 H165057 3.535 1.438 2.737 -1.5978 2.7150 -0.9844 36161TIP3 H265058 3.440 1.376 2.837 0.5922 -0.4894 -0.7273 36162TIP3 OH265059 8.499 10.040 3.457 0.4617 -0.0591 -0.3064 36162TIP3 H165060 8.514 9.948 3.480 0.5822 -0.3606 -1.5219 36162TIP3 H265061 8.536 10.049 3.369 -1.6307 0.5674 -1.1741 36163TIP3 OH265062 11.238 0.866 4.393 0.3249 0.1831 0.1496 36163TIP3 H165063 11.286 0.932 4.443 -0.9155 1.0348 0.2645 36163TIP3 H265064 11.201 0.808 4.459 -0.1813 0.5134 0.1641 36164TIP3 OH265065 10.895 7.258 12.297 -0.3638 0.6760 -0.1868 36164TIP3 H165066 10.930 7.328 12.242 3.4366 0.1682 1.3410 36164TIP3 H265067 10.891 7.295 12.385 1.5547 -0.8302 0.6147 36165TIP3 OH265068 2.242 2.816 3.934 -0.0957 0.0760 0.1773 36165TIP3 H165069 2.311 2.769 3.888 -1.3577 -3.6854 1.7601 36165TIP3 H265070 2.179 2.839 3.865 1.3807 1.0999 -0.8845 36166TIP3 OH265071 6.246 2.976 2.389 -0.3705 -0.1442 0.1498 36166TIP3 H165072 6.154 3.002 2.394 -0.4609 -0.3160 -0.5473 36166TIP3 H265073 6.294 3.055 2.413 -0.6438 0.8002 -2.1339 36167TIP3 OH265074 11.230 5.919 4.565 0.0665 -0.1247 0.2519 36167TIP3 H165075 11.158 5.973 4.596 -2.4990 -3.1335 0.0005 36167TIP3 H265076 11.228 5.841 4.621 2.8570 -0.5612 -0.0875 36168TIP3 OH265077 8.498 1.849 3.935 -0.1195 0.3403 -0.1632 36168TIP3 H165078 8.563 1.849 4.005 -0.8212 0.4364 0.5026 36168TIP3 H265079 8.542 1.892 3.862 0.8969 -0.4850 -0.0489 36169TIP3 OH265080 1.844 7.591 4.657 0.1302 -0.3725 -0.0221 36169TIP3 H165081 1.893 7.532 4.715 0.8753 0.4313 0.1820 36169TIP3 H265082 1.906 7.614 4.588 -0.0662 0.3684 0.0406 36170TIP3 OH265083 6.075 11.244 1.354 0.3688 0.4162 0.0152 36170TIP3 H165084 5.986 11.254 1.386 0.4151 -0.2322 0.3538 36170TIP3 H265085 6.110 11.169 1.402 0.2931 -0.8889 -1.9017 36171TIP3 OH265086 6.284 2.189 1.091 0.6742 -0.1240 0.2676 36171TIP3 H165087 6.274 2.218 1.001 -1.6901 1.1273 0.8548 36171TIP3 H265088 6.252 2.099 1.091 -2.2202 0.8093 0.3114 36172TIP3 OH265089 10.988 9.497 11.916 0.4423 0.1189 -0.5782 36172TIP3 H165090 11.061 9.497 11.979 -0.0177 0.7181 -0.0298 36172TIP3 H265091 11.031 9.510 11.831 1.0188 -0.0151 -0.3170 36173TIP3 OH265092 1.179 8.402 4.479 0.4749 -0.0132 0.0937 36173TIP3 H165093 1.245 8.336 4.499 2.1213 1.7447 0.8375 36173TIP3 H265094 1.098 8.366 4.515 1.7312 -0.7091 2.4433 36174TIP3 OH265095 1.027 4.315 4.248 0.5425 0.3133 0.1745 36174TIP3 H165096 0.992 4.227 4.264 0.9364 0.0322 -0.4686 36174TIP3 H265097 1.079 4.334 4.326 -0.3985 0.4211 0.7956 36175TIP3 OH265098 3.854 0.612 3.158 -0.2577 -0.0841 -0.0579 36175TIP3 H165099 3.856 0.531 3.107 -0.0311 -0.3526 0.3709 36175TIP3 H265100 3.799 0.591 3.234 0.2239 0.0071 0.3144 36176TIP3 OH265101 2.818 3.277 4.466 0.4286 0.7233 -0.9402 36176TIP3 H165102 2.745 3.258 4.526 0.2039 -0.5854 -1.5842 36176TIP3 H265103 2.873 3.199 4.471 0.3707 0.5647 -2.4672 36177TIP3 OH265104 2.919 3.495 12.591 0.0031 -0.2992 0.3538 36177TIP3 H165105 2.915 3.585 12.560 1.9386 0.1553 1.3319 36177TIP3 H265106 2.836 3.481 12.637 -1.5046 0.0594 -2.0326 36178TIP3 OH265107 10.426 2.171 2.273 0.2855 -0.6412 -0.0166 36178TIP3 H165108 10.347 2.135 2.314 -0.1855 -1.1798 -1.3450 36178TIP3 H265109 10.494 2.108 2.293 -0.3299 -1.8337 -1.5167 36179TIP3 OH265110 6.917 8.843 3.047 0.8703 0.6731 0.5582 36179TIP3 H165111 6.998 8.881 3.081 -0.0984 1.5864 1.9531 36179TIP3 H265112 6.907 8.881 2.959 3.0195 -1.1191 -0.5459 36180TIP3 OH265113 6.252 8.407 5.116 0.3815 0.6798 -0.0856 36180TIP3 H165114 6.236 8.501 5.118 -0.2274 0.6389 -1.9296 36180TIP3 H265115 6.167 8.368 5.094 0.4782 -0.3723 1.2466 36181TIP3 OH265116 2.796 3.791 1.132 0.0057 -0.1080 0.2455 36181TIP3 H165117 2.885 3.766 1.110 0.0832 -0.8609 1.3636 36181TIP3 H265118 2.747 3.783 1.050 0.5916 -1.3835 0.0054 36182TIP3 OH265119 4.952 7.490 0.974 0.1423 -0.0998 0.1219 36182TIP3 H165120 5.023 7.479 0.911 0.6252 -1.4409 0.8704 36182TIP3 H265121 4.994 7.490 1.059 -0.7477 -1.2267 0.6000 36183TIP3 OH265122 2.419 4.940 13.125 -0.0134 -0.6005 0.0017 36183TIP3 H165123 2.456 5.006 13.184 1.0552 -2.9569 2.1891 36183TIP3 H265124 2.465 4.954 13.042 0.7083 0.9085 0.6092 36184TIP3 OH265125 3.049 5.336 3.170 0.7380 -0.4276 -0.2181 36184TIP3 H165126 3.027 5.246 3.194 0.3471 -0.7071 -1.5182 36184TIP3 H265127 3.102 5.327 3.091 1.0794 0.4707 -0.1015 36185TIP3 OH265128 10.021 7.789 3.222 0.0797 -0.7538 0.3881 36185TIP3 H165129 9.967 7.779 3.300 -0.4918 1.7338 0.3978 36185TIP3 H265130 10.101 7.830 3.254 -0.0030 -0.0649 -0.2675 36186TIP3 OH265131 9.750 9.769 1.312 0.0443 0.0168 -0.0034 36186TIP3 H165132 9.747 9.767 1.217 -1.6927 -2.4431 -0.0185 36186TIP3 H265133 9.658 9.771 1.339 0.4886 0.2164 1.6176 36187TIP3 OH265134 3.392 0.862 13.209 -0.7301 -0.4250 -0.0271 36187TIP3 H165135 3.369 0.914 13.132 -0.0237 -0.2362 -0.1158 36187TIP3 H265136 3.376 0.920 13.284 -3.4567 -1.2748 0.1744 36188TIP3 OH265137 5.699 9.179 4.123 0.1856 -0.6361 0.2658 36188TIP3 H165138 5.686 9.192 4.217 0.8422 1.0145 0.1533 36188TIP3 H265139 5.647 9.248 4.081 0.7497 -0.6824 -0.5401 36189TIP3 OH265140 0.073 4.513 8.935 -0.1187 -0.5761 -0.7253 36189TIP3 H165141 -0.022 4.506 8.943 -0.1877 -1.3718 -1.9233 36189TIP3 H265142 0.087 4.585 8.874 0.0401 -0.5225 -0.6262 36190TIP3 OH265143 3.051 7.443 12.388 -0.3443 -0.2316 -0.4919 36190TIP3 H165144 3.089 7.386 12.321 1.6701 1.7783 -1.1477 36190TIP3 H265145 3.078 7.403 12.471 1.1384 -0.2319 -0.9416 36191TIP3 OH265146 2.645 3.005 11.605 -0.0886 -0.1696 0.1378 36191TIP3 H165147 2.667 2.913 11.590 0.8341 0.0356 0.1368 36191TIP3 H265148 2.682 3.050 11.529 3.5986 0.7575 2.2492 36192TIP3 OH265149 10.426 10.822 1.058 -0.0117 0.0564 -0.1408 36192TIP3 H165150 10.440 10.783 1.145 0.8837 2.4084 0.8794 36192TIP3 H265151 10.397 10.749 1.003 -0.5346 -1.5490 2.0964 36193TIP3 OH265152 2.358 10.268 13.013 0.8617 0.4813 -0.1743 36193TIP3 H165153 2.314 10.353 13.006 1.2364 0.6083 -1.2377 36193TIP3 H265154 2.290 10.204 12.993 0.8549 0.6006 -0.5371 36194TIP3 OH265155 7.472 6.055 1.609 0.0373 -0.4445 0.0310 36194TIP3 H165156 7.397 6.012 1.568 0.7798 -1.2613 -0.4982 36194TIP3 H265157 7.504 6.116 1.543 0.2013 -0.5314 0.0291 36195TIP3 OH265158 1.828 2.559 4.607 -0.2613 -0.2292 0.7537 36195TIP3 H165159 1.883 2.617 4.553 0.0932 -1.2450 -0.0069 36195TIP3 H265160 1.788 2.617 4.671 0.8724 0.7043 0.6477 36196TIP3 OH265161 0.493 3.023 2.797 -0.1133 -0.1988 0.3595 36196TIP3 H165162 0.431 3.000 2.867 -0.4965 1.2699 0.5458 36196TIP3 H265163 0.520 3.113 2.818 -1.7475 1.0718 -2.3963 36197TIP3 OH265164 8.153 11.645 3.734 -0.6189 -0.4897 -0.3571 36197TIP3 H165165 8.084 11.680 3.792 2.5230 1.2182 2.7482 36197TIP3 H265166 8.139 11.550 3.735 -1.6067 -0.3951 2.0538 36198TIP3 OH265167 1.462 1.555 0.405 -0.2532 0.5923 0.1659 36198TIP3 H165168 1.452 1.548 0.500 1.3855 -0.3710 0.3085 36198TIP3 H265169 1.391 1.503 0.369 -1.0400 1.1735 0.8373 36199TIP3 OH265170 3.044 0.904 3.752 -0.2750 0.0170 -0.9936 36199TIP3 H165171 2.966 0.851 3.734 -1.1875 1.2330 -0.7599 36199TIP3 H265172 3.051 0.962 3.677 1.0136 -0.7379 -1.4844 36200TIP3 OH265173 6.227 0.580 4.732 0.1128 -0.2885 0.5026 36200TIP3 H165174 6.284 0.520 4.683 -0.3752 -1.2528 1.0701 36200TIP3 H265175 6.287 0.627 4.790 0.7260 1.0410 -1.1316 36201TIP3 OH265176 1.540 3.627 5.000 -0.0231 -0.4962 -0.3155 36201TIP3 H165177 1.569 3.718 5.008 0.2872 -0.5980 -0.2885 36201TIP3 H265178 1.444 3.633 4.999 -0.0388 -0.2609 0.9561 36202TIP3 OH265179 4.771 2.324 2.381 0.0825 0.2085 -0.2315 36202TIP3 H165180 4.851 2.356 2.339 1.2837 -2.2689 0.0011 36202TIP3 H265181 4.729 2.271 2.314 -1.0352 0.9077 -0.1092 36203TIP3 OH265182 4.839 1.705 13.209 0.1094 0.6061 0.8260 36203TIP3 H165183 4.888 1.676 13.132 -0.2994 -0.7479 1.0399 36203TIP3 H265184 4.893 1.680 13.283 -0.1103 0.6851 1.0161 36204TIP3 OH265185 1.082 8.230 2.003 -0.0669 -0.4222 -0.3074 36204TIP3 H165186 0.989 8.211 2.017 0.3130 -0.9369 1.9535 36204TIP3 H265187 1.113 8.159 1.947 -0.9026 -0.6009 -0.5592 36205TIP3 OH265188 0.468 2.356 3.598 0.4717 0.1676 0.0289 36205TIP3 H165189 0.405 2.415 3.639 -0.9853 -1.3187 0.0583 36205TIP3 H265190 0.545 2.410 3.580 -0.2021 1.6683 1.4695 36206TIP3 OH265191 10.171 0.483 2.020 0.2765 0.1732 0.4651 36206TIP3 H165192 10.082 0.451 2.012 -0.6178 2.0711 1.9355 36206TIP3 H265193 10.226 0.408 1.999 -1.6230 -0.6303 -2.0297 36207TIP3 OH265194 3.001 0.640 10.092 -0.0410 0.5296 -0.0448 36207TIP3 H165195 3.014 0.711 10.029 -1.0588 0.2848 -0.5446 36207TIP3 H265196 2.946 0.678 10.160 1.4121 0.9291 0.9767 36208TIP3 OH265197 6.038 3.034 3.478 0.5058 -0.1526 -0.1969 36208TIP3 H165198 5.994 3.102 3.427 -1.8967 -0.1603 1.6667 36208TIP3 H265199 6.052 3.074 3.564 1.8388 -1.0614 0.0448 36209TIP3 OH265200 0.286 8.356 5.129 -0.5930 0.4775 -0.3577 36209TIP3 H165201 0.225 8.424 5.156 -2.2851 -1.6644 1.6378 36209TIP3 H265202 0.277 8.352 5.034 -2.3857 1.3162 -0.2551 36210TIP3 OH265203 9.275 7.904 1.633 -0.1027 -0.1819 -0.4202 36210TIP3 H165204 9.325 7.986 1.638 -0.3486 -0.0417 -0.2417 36210TIP3 H265205 9.225 7.913 1.552 -0.9653 0.3316 0.1459 36211TIP3 OH265206 10.314 8.092 12.357 -0.0755 -0.0871 -0.3648 36211TIP3 H165207 10.296 8.149 12.283 -1.5793 1.7234 1.2920 36211TIP3 H265208 10.229 8.057 12.382 0.3749 -0.5454 0.5791 36212TIP3 OH265209 4.002 2.757 4.123 -0.1211 -0.1551 0.0539 36212TIP3 H165210 3.974 2.841 4.159 1.2224 0.6886 -0.8022 36212TIP3 H265211 4.093 2.770 4.098 -0.8334 -0.7018 -3.4050 36213TIP3 OH265212 9.598 8.839 3.935 0.3476 0.0676 0.5691 36213TIP3 H165213 9.519 8.852 3.987 -0.0642 -1.9563 0.5013 36213TIP3 H265214 9.639 8.761 3.972 0.3389 -1.1160 -1.7525 36214TIP3 OH265215 9.836 10.059 2.114 0.2385 -0.0311 0.1500 36214TIP3 H165216 9.891 10.073 2.190 0.9463 -0.5637 -0.2542 36214TIP3 H265217 9.762 10.007 2.146 -0.9653 2.1043 1.0659 36215TIP3 OH265218 0.540 8.265 1.219 0.0808 0.1321 0.1544 36215TIP3 H165219 0.564 8.295 1.132 -0.1602 0.4437 0.1927 36215TIP3 H265220 0.525 8.345 1.269 1.7725 0.0042 0.9392 36216TIP3 OH265221 1.375 8.355 5.229 -0.3270 -0.3684 0.5143 36216TIP3 H165222 1.437 8.305 5.176 -0.9376 -1.4322 0.7843 36216TIP3 H265223 1.406 8.445 5.223 -0.0391 -0.5488 -1.1633 36217TIP3 OH265224 10.355 4.094 13.287 -0.0600 -0.3072 0.8239 36217TIP3 H165225 10.318 4.167 13.237 0.3480 -1.1403 -0.7591 36217TIP3 H265226 10.279 4.039 13.308 -0.2370 0.0617 1.1728 36218TIP3 OH265227 0.144 9.193 10.860 -0.0594 -0.1905 0.2628 36218TIP3 H165228 0.171 9.221 10.772 0.0462 0.0649 0.3757 36218TIP3 H265229 0.143 9.097 10.855 -1.1206 -0.1725 -0.3375 36219TIP3 OH265230 9.994 7.789 2.944 0.0777 -0.8675 0.3174 36219TIP3 H165231 9.982 7.884 2.932 1.0111 -0.8497 -0.6266 36219TIP3 H265232 9.988 7.777 3.039 0.6387 0.2583 0.5251 36220TIP3 OH265233 2.448 1.351 2.132 -0.1653 -0.3724 -0.2297 36220TIP3 H165234 2.426 1.437 2.168 -1.3438 -0.3926 -0.8753 36220TIP3 H265235 2.499 1.370 2.053 -0.9338 -0.2482 -0.7007 36221TIP3 OH265236 2.518 1.710 13.335 0.1018 -0.3479 0.4037 36221TIP3 H165237 2.562 1.691 13.252 -0.4377 1.1649 -0.2726 36221TIP3 H265238 2.447 1.770 13.311 0.1357 0.3751 1.9923 36222TIP3 OH265239 7.677 2.124 1.958 0.0671 0.5441 -0.6093 36222TIP3 H165240 7.637 2.038 1.941 1.4446 -0.0966 -0.7743 36222TIP3 H265241 7.625 2.185 1.906 -2.1163 0.1363 0.9508 36223TIP3 OH265242 0.033 7.095 11.519 0.2555 -0.3705 -0.1077 36223TIP3 H165243 0.075 7.026 11.570 3.6186 0.7116 -1.1791 36223TIP3 H265244 0.022 7.057 11.432 0.1388 -0.2448 -0.1489 36224TIP3 OH265245 3.331 1.048 12.655 0.2399 -0.0801 -0.6683 36224TIP3 H165246 3.260 1.045 12.590 0.3254 0.1134 -0.7710 36224TIP3 H265247 3.411 1.035 12.603 0.2043 -1.5813 -0.4024 36225TIP3 OH265248 1.829 10.019 0.375 0.3982 0.0906 -0.0698 36225TIP3 H165249 1.905 9.998 0.321 -0.1121 -0.7450 -0.4839 36225TIP3 H265250 1.799 9.934 0.409 -2.1185 -0.0709 -2.3031 36226TIP3 OH265251 9.263 7.079 12.932 0.2109 0.2810 0.3166 36226TIP3 H165252 9.205 7.026 12.876 1.0667 -1.0958 0.6874 36226TIP3 H265253 9.203 7.125 12.990 -0.5468 -1.3197 0.8742 36227TIP3 OH265254 6.185 0.095 12.987 -0.2244 0.2129 -0.6776 36227TIP3 H165255 6.228 0.071 12.904 -0.0802 -0.1767 -0.4920 36227TIP3 H265256 6.137 0.175 12.966 1.2723 1.1464 -0.6750 36228TIP3 OH265257 6.473 9.726 4.181 0.0043 -0.5829 0.2497 36228TIP3 H165258 6.399 9.672 4.152 -1.5213 0.3277 2.1797 36228TIP3 H265259 6.516 9.673 4.248 -1.5462 0.4745 2.2087 36229TIP3 OH265260 1.311 11.502 4.572 -1.1431 0.2007 0.6970 36229TIP3 H165261 1.403 11.478 4.566 -1.0111 0.9576 -0.6880 36229TIP3 H265262 1.309 11.576 4.633 -0.8596 0.0876 0.8424 36230TIP3 OH265263 3.992 2.369 2.529 0.0790 -0.2763 0.2577 36230TIP3 H165264 3.994 2.357 2.623 -1.3357 0.6047 0.4356 36230TIP3 H265265 3.973 2.282 2.494 0.2134 -0.5305 0.8084 36231TIP3 OH265266 8.247 8.752 3.948 -0.6213 0.2984 -0.0234 36231TIP3 H165267 8.245 8.789 4.036 -1.0349 1.3822 -0.4782 36231TIP3 H265268 8.297 8.815 3.896 0.5289 -0.8352 -0.3639 36232TIP3 OH265269 8.392 2.663 1.159 -0.3273 -0.2484 -0.4337 36232TIP3 H165270 8.368 2.598 1.226 -1.4646 1.0642 0.4712 36232TIP3 H265271 8.346 2.633 1.081 -0.4860 -0.7821 -0.1493 36233TIP3 OH265272 1.588 10.896 2.274 0.5870 0.5186 0.2682 36233TIP3 H165273 1.540 10.957 2.217 1.7820 1.7930 0.5823 36233TIP3 H265274 1.553 10.912 2.361 1.5945 1.5271 0.5157 36234TIP3 OH265275 10.745 7.637 1.156 -0.0271 0.5969 -0.2471 36234TIP3 H165276 10.731 7.556 1.205 2.6625 0.1532 -0.0972 36234TIP3 H265277 10.717 7.617 1.067 -0.0970 -0.2405 -0.0411 36235TIP3 OH265278 2.691 4.851 4.089 0.0146 -0.0753 -0.1314 36235TIP3 H165279 2.704 4.757 4.098 0.4458 0.1200 1.8794 36235TIP3 H265280 2.607 4.860 4.046 0.7486 -1.3650 -1.9357 36236TIP3 OH265281 1.820 7.188 4.322 -0.0352 0.3363 0.2617 36236TIP3 H165282 1.781 7.101 4.332 0.2136 0.0914 -0.8018 36236TIP3 H265283 1.860 7.206 4.407 2.0737 -1.6744 -0.2001 36237TIP3 OH265284 4.412 1.821 2.441 0.1514 -0.2179 -0.0728 36237TIP3 H165285 4.379 1.768 2.368 -0.1706 0.7053 -0.6082 36237TIP3 H265286 4.458 1.894 2.399 2.9099 -1.4200 0.6347 36238TIP3 OH265287 8.924 11.596 2.633 -0.2887 0.1980 0.1819 36238TIP3 H165288 8.952 11.562 2.718 -0.2318 -0.8583 -0.2385 36238TIP3 H265289 8.896 11.518 2.585 -0.0235 0.7396 -0.8778 36239TIP3 OH265290 1.830 7.754 3.070 0.1839 0.0152 0.3323 36239TIP3 H165291 1.740 7.734 3.097 0.2869 2.0832 2.5967 36239TIP3 H265292 1.840 7.848 3.088 2.2545 0.2555 -1.5950 36240TIP3 OH265293 1.368 1.766 3.311 -0.3415 -0.0078 -0.9304 36240TIP3 H165294 1.370 1.794 3.219 2.0895 1.3175 -0.5765 36240TIP3 H265295 1.449 1.801 3.348 -0.5968 -1.6473 1.4097 36241TIP3 OH265296 8.684 11.393 2.291 -0.0320 -0.1065 0.2536 36241TIP3 H165297 8.603 11.442 2.303 -0.5459 -1.1527 1.2604 36241TIP3 H265298 8.656 11.303 2.273 0.8982 -0.3937 0.1701 36242TIP3 OH265299 1.770 10.245 4.245 0.2956 -0.0632 0.4867 36242TIP3 H165300 1.735 10.277 4.162 0.1588 -0.5175 0.3678 36242TIP3 H265301 1.770 10.150 4.236 0.5181 -0.1062 0.9118 36243TIP3 OH265302 3.424 2.347 4.853 0.5689 -0.6386 0.6290 36243TIP3 H165303 3.517 2.339 4.874 1.3582 0.8841 -1.8307 36243TIP3 H265304 3.404 2.440 4.861 -0.5911 -0.8520 0.5201 36244TIP3 OH265305 11.329 0.753 10.060 -0.2603 0.2049 -0.4714 36244TIP3 H165306 11.310 0.788 9.973 2.4790 -0.0622 -1.2821 36244TIP3 H265307 11.344 0.831 10.114 2.6556 0.4827 -1.4894 36245TIP3 OH265308 10.588 0.218 1.048 0.4252 -0.2034 -0.0583 36245TIP3 H165309 10.543 0.191 1.128 0.2462 0.2847 0.0083 36245TIP3 H265310 10.630 0.138 1.016 1.0294 -0.2752 0.8599 36246TIP3 OH265311 4.162 5.889 1.327 -0.1624 -0.3022 -0.5607 36246TIP3 H165312 4.105 5.823 1.286 0.6654 -0.8037 -0.9247 36246TIP3 H265313 4.249 5.848 1.328 0.0913 0.2183 0.5131 36247TIP3 OH265314 4.761 10.642 12.269 0.5009 -0.0240 -0.5686 36247TIP3 H165315 4.704 10.718 12.257 -0.4489 -0.7499 -0.8289 36247TIP3 H265316 4.777 10.609 12.181 -0.0182 -0.7596 -0.4071 36248TIP3 OH265317 9.650 6.258 4.000 -0.0067 -0.2066 -0.6885 36248TIP3 H165318 9.734 6.212 4.002 -0.5960 -1.4276 2.7807 36248TIP3 H265319 9.604 6.219 3.926 2.0275 -0.2762 -1.9996 36249TIP3 OH265320 4.333 0.733 4.085 0.7157 -0.3075 0.1909 36249TIP3 H165321 4.272 0.668 4.050 -0.3269 1.2254 -0.9703 36249TIP3 H265322 4.277 0.803 4.119 1.8007 0.7236 -0.0616 36250TIP3 OH265323 3.430 7.467 3.706 0.2228 -0.6923 0.8726 36250TIP3 H165324 3.445 7.559 3.729 0.0050 -0.5062 0.3001 36250TIP3 H265325 3.479 7.455 3.625 1.4218 -1.4801 1.6877 36251TIP3 OH265326 6.050 11.349 4.446 0.1423 0.0436 -0.2156 36251TIP3 H165327 6.114 11.382 4.510 -0.4024 1.2628 -0.2685 36251TIP3 H265328 6.027 11.426 4.393 -2.8400 0.1946 1.0660 36252TIP3 OH265329 4.548 1.179 12.844 0.4941 -0.1822 0.5368 36252TIP3 H165330 4.533 1.087 12.821 1.8676 -0.1506 -0.6672 36252TIP3 H265331 4.523 1.228 12.766 1.3700 0.2995 0.5408 36253TIP3 OH265332 2.395 3.943 11.573 0.3702 1.1317 0.5144 36253TIP3 H165333 2.392 4.039 11.572 0.6222 1.1771 -1.8993 36253TIP3 H265334 2.482 3.922 11.608 0.4000 1.7871 0.8486 36254TIP3 OH265335 4.239 3.404 1.907 0.0362 -0.1641 -0.2917 36254TIP3 H165336 4.320 3.420 1.955 0.5643 -0.9090 -0.9087 36254TIP3 H265337 4.260 3.427 1.816 0.3516 -2.7275 -0.9275 36255TIP3 OH265338 3.824 9.958 5.072 0.1091 -0.1084 0.2586 36255TIP3 H165339 3.859 9.877 5.034 -0.1863 -2.4454 4.3275 36255TIP3 H265340 3.733 9.937 5.093 -0.1752 1.5260 0.8086 36256TIP3 OH265341 6.638 9.956 3.945 0.3081 -0.5034 -0.6684 36256TIP3 H165342 6.556 9.918 3.978 0.8221 -1.6659 -0.6927 36256TIP3 H265343 6.662 9.901 3.871 0.2946 0.7918 -1.6681 36257TIP3 OH265344 7.706 8.558 3.654 -0.3926 0.2099 0.2975 36257TIP3 H165345 7.627 8.576 3.705 -0.3817 1.2595 -0.0418 36257TIP3 H265346 7.757 8.500 3.711 -1.5793 -0.8463 0.3478 36258TIP3 OH265347 3.204 10.769 2.588 0.2905 0.0643 -0.7730 36258TIP3 H165348 3.283 10.732 2.549 0.8484 -1.6903 1.7142 36258TIP3 H265349 3.163 10.694 2.632 -1.2543 1.5005 0.3293 36259TIP3 OH265350 8.867 10.527 4.866 -0.0263 0.8079 0.5679 36259TIP3 H165351 8.775 10.505 4.853 -0.3781 1.8859 1.1138 36259TIP3 H265352 8.914 10.471 4.803 -1.0859 0.6224 -0.0904 36260TIP3 OH265353 5.871 0.293 13.478 -0.3455 0.8017 -0.0184 36260TIP3 H165354 5.787 0.250 13.461 -0.4003 0.6496 0.6257 36260TIP3 H265355 5.934 0.240 13.429 -0.3878 -0.1499 0.9129 36261TIP3 OH265356 3.293 8.021 3.781 -0.4663 -0.2002 -0.2947 36261TIP3 H165357 3.237 8.098 3.769 -0.1946 -0.0097 -0.3544 36261TIP3 H265358 3.235 7.954 3.816 -0.2714 0.6710 1.8180 36262TIP3 OH265359 6.376 6.544 1.932 -0.1320 0.4408 -0.1262 36262TIP3 H165360 6.322 6.559 2.010 -2.2157 0.4362 -1.4918 36262TIP3 H265361 6.407 6.454 1.942 -0.4559 0.4016 0.6629 36263TIP3 OH265362 0.995 9.601 13.583 0.7306 0.6229 -0.4650 36263TIP3 H165363 0.993 9.594 13.488 0.2131 -0.3048 -0.3918 36263TIP3 H265364 0.910 9.639 13.606 -0.1716 -1.4337 -0.2184 36264TIP3 OH265365 1.881 5.534 0.112 -0.4667 0.0137 0.0114 36264TIP3 H165366 1.808 5.578 0.156 0.7926 1.2591 0.9533 36264TIP3 H265367 1.850 5.445 0.098 -2.5661 0.7614 -0.5958 36265TIP3 OH265368 2.128 0.980 3.610 -0.5108 -0.0214 0.4479 36265TIP3 H165369 2.096 0.917 3.545 -0.3065 -1.1230 1.3739 36265TIP3 H265370 2.219 0.996 3.585 -0.7342 0.3817 -0.1341 36266TIP3 OH265371 9.694 2.565 2.209 -0.2774 -0.1487 0.1911 36266TIP3 H165372 9.764 2.628 2.194 -0.1328 -0.7247 -1.8557 36266TIP3 H265373 9.738 2.479 2.206 -1.0092 -0.5042 -0.9091 36267TIP3 OH265374 10.977 8.810 3.271 0.2036 0.1521 0.5718 36267TIP3 H165375 10.942 8.798 3.360 -0.7726 0.7280 0.2828 36267TIP3 H265376 11.072 8.812 3.283 0.2007 -2.0106 1.3155 36268TIP3 OH265377 1.640 7.137 5.183 0.0338 -0.4937 1.1487 36268TIP3 H165378 1.717 7.149 5.127 -1.7799 -2.3615 -2.0497 36268TIP3 H265379 1.650 7.048 5.218 -0.5112 -0.6324 0.9542 36269TIP3 OH265380 0.391 7.089 3.708 -0.3020 -0.4956 0.2918 36269TIP3 H165381 0.474 7.132 3.690 -1.3992 0.9946 -1.6265 36269TIP3 H265382 0.413 6.997 3.722 1.4870 -0.5804 -2.3772 36270TIP3 OH265383 1.876 0.786 0.648 -0.5485 0.0548 -0.2907 36270TIP3 H165384 1.927 0.705 0.644 2.0302 1.6005 -1.3196 36270TIP3 H265385 1.826 0.787 0.566 -1.4096 -0.9333 0.1968 36271TIP3 OH265386 4.017 2.464 3.692 0.3464 -0.0033 0.0853 36271TIP3 H165387 4.037 2.374 3.666 -1.0905 0.0139 -1.2553 36271TIP3 H265388 3.937 2.485 3.644 -0.4686 1.3233 1.9081 36272TIP3 OH265389 8.437 2.161 4.094 -0.0608 0.2885 -0.0506 36272TIP3 H165390 8.513 2.112 4.062 0.8226 1.9280 -0.5926 36272TIP3 H265391 8.415 2.120 4.177 0.8903 -0.7480 -0.2812 36273TIP3 OH265392 9.591 2.018 2.861 -0.2443 0.3300 1.0123 36273TIP3 H165393 9.541 1.960 2.918 0.4520 0.9770 2.3301 36273TIP3 H265394 9.683 1.998 2.882 0.0301 0.4358 -0.0461 36274TIP3 OH265395 4.123 0.854 1.280 0.4028 0.2932 0.0676 36274TIP3 H165396 4.068 0.913 1.331 0.8026 0.9254 -0.2176 36274TIP3 H265397 4.091 0.863 1.190 -0.2845 -0.7957 0.1830 36275TIP3 OH265398 6.455 1.251 3.551 0.3788 0.0533 -0.3824 36275TIP3 H165399 6.371 1.297 3.550 -0.3912 -1.3044 -0.8249 36275TIP3 H265400 6.459 1.211 3.638 -0.0413 -0.9236 -0.7990 36276TIP3 OH265401 6.338 3.440 3.527 -0.0874 0.1739 -0.1924 36276TIP3 H165402 6.423 3.440 3.571 -0.7999 0.2182 1.2458 36276TIP3 H265403 6.278 3.403 3.592 -1.3330 1.0149 -0.8382 36277TIP3 OH265404 4.876 1.318 10.379 0.2049 0.3033 -0.0188 36277TIP3 H165405 4.822 1.243 10.404 -0.3588 0.6011 -0.3127 36277TIP3 H265406 4.817 1.373 10.327 1.2839 -0.2335 -1.8872 36278TIP3 OH265407 9.302 0.604 10.717 -0.9240 0.2959 -0.4284 36278TIP3 H165408 9.273 0.517 10.743 -3.2061 1.1386 0.0492 36278TIP3 H265409 9.302 0.602 10.621 -0.3832 -0.3653 -0.4289 36279TIP3 OH265410 9.502 5.087 10.338 -0.5405 -0.0840 0.8313 36279TIP3 H165411 9.516 5.181 10.350 -2.1397 0.3078 -0.0192 36279TIP3 H265412 9.411 5.073 10.365 -1.1828 -0.8699 -1.4929 36280TIP3 OH265413 11.355 0.500 3.870 0.3305 -0.6394 0.1785 36280TIP3 H165414 11.349 0.465 3.781 0.6760 -1.2882 0.4049 36280TIP3 H265415 11.318 0.431 3.925 -4.2397 1.4536 0.2080 36281TIP3 OH265416 8.763 6.274 2.391 0.3903 0.3999 -1.0449 36281TIP3 H165417 8.730 6.361 2.411 -0.8328 -0.0876 -0.8454 36281TIP3 H265418 8.858 6.285 2.382 0.3350 1.6039 -0.2812 36282TIP3 OH265419 5.138 3.574 2.249 0.2812 0.1220 -0.1966 36282TIP3 H165420 5.233 3.567 2.249 0.3733 1.2073 -0.5537 36282TIP3 H265421 5.107 3.484 2.240 1.2769 -0.1870 -0.6422 36283TIP3 OH265422 0.125 1.012 10.648 0.0024 -0.1843 -0.4335 36283TIP3 H165423 0.114 1.106 10.632 -0.2367 -0.4681 -2.1067 36283TIP3 H265424 0.063 0.970 10.589 0.7336 -1.4212 -0.3550 36284TIP3 OH265425 0.946 10.864 4.716 -0.1807 -0.1284 0.1022 36284TIP3 H165426 0.980 10.855 4.805 0.7844 0.1287 -0.2186 36284TIP3 H265427 0.941 10.959 4.702 -0.1160 -0.1645 -0.1825 36285TIP3 OH265428 3.476 10.003 3.471 0.2405 0.1965 0.3745 36285TIP3 H165429 3.513 9.955 3.396 0.0220 2.5269 -1.3362 36285TIP3 H265430 3.533 9.981 3.544 0.7803 -1.7759 -0.5635 36286TIP3 OH265431 7.703 5.402 11.482 -0.4628 0.1871 -0.2630 36286TIP3 H165432 7.656 5.339 11.427 -1.9450 0.9285 0.0791 36286TIP3 H265433 7.681 5.375 11.572 -0.4253 0.6825 -0.1034 36287TIP3 OH265434 2.840 9.530 2.281 0.0078 -0.3263 0.4903 36287TIP3 H165435 2.885 9.605 2.321 1.2330 0.1869 -1.6925 36287TIP3 H265436 2.751 9.561 2.267 0.4536 0.7158 -0.2257 36288TIP3 OH265437 11.222 1.797 12.800 -0.1972 0.4681 0.2567 36288TIP3 H165438 11.207 1.702 12.807 -0.8158 0.5869 0.6554 36288TIP3 H265439 11.140 1.831 12.763 1.7600 0.2740 -4.9696 36289TIP3 OH265440 1.710 6.081 4.971 0.2444 -0.2569 -0.1258 36289TIP3 H165441 1.777 6.039 5.025 -0.9231 0.3517 1.9155 36289TIP3 H265442 1.726 6.174 4.981 0.5856 -0.1214 -1.6678 36290TIP3 OH265443 4.404 7.795 4.813 -0.6045 0.4696 -0.3950 36290TIP3 H165444 4.464 7.732 4.854 -0.3742 -0.2258 -1.7305 36290TIP3 H265445 4.321 7.783 4.860 -0.4078 -0.4441 -0.2520 36291TIP3 OH265446 4.547 3.037 4.687 0.0198 -0.1455 0.3255 36291TIP3 H165447 4.510 3.124 4.701 1.2584 0.6022 -0.8416 36291TIP3 H265448 4.532 3.019 4.595 1.0308 -0.5297 0.2184 36292TIP3 OH265449 10.293 0.927 11.671 0.4248 0.3965 -0.3835 36292TIP3 H165450 10.370 0.977 11.698 0.8552 -0.5294 0.1733 36292TIP3 H265451 10.317 0.888 11.587 -0.1997 1.7138 -1.2093 36293TIP3 OH265452 1.850 3.895 3.572 -0.5436 0.2162 -0.3659 36293TIP3 H165453 1.931 3.918 3.527 0.7371 -0.1916 1.6172 36293TIP3 H265454 1.857 3.801 3.588 -1.6026 0.1007 -0.5017 36294TIP3 OH265455 6.432 0.062 4.071 -0.0306 0.1693 -0.1349 36294TIP3 H165456 6.481 -0.005 4.119 1.8868 0.3980 -1.6478 36294TIP3 H265457 6.499 0.120 4.035 -1.2435 -0.2771 -3.4839 36295TIP3 OH265458 5.786 10.735 0.559 -0.3504 0.8012 -0.0984 36295TIP3 H165459 5.819 10.792 0.489 0.8472 2.0679 1.4271 36295TIP3 H265460 5.865 10.702 0.602 -1.0038 2.1303 2.2542 36296TIP3 OH265461 4.085 11.547 4.524 0.0274 0.0387 -0.5183 36296TIP3 H165462 4.099 11.639 4.500 1.6945 -0.0505 -0.0309 36296TIP3 H265463 4.107 11.543 4.617 -0.5681 -0.7673 -0.4050 36297TIP3 OH265464 5.118 3.209 4.489 -0.1788 0.2714 -0.2108 36297TIP3 H165465 5.176 3.214 4.565 0.5040 1.2109 -0.7819 36297TIP3 H265466 5.044 3.156 4.519 0.8071 -0.6746 0.6298 36298TIP3 OH265467 5.714 9.376 0.875 -0.1132 -0.1868 0.2242 36298TIP3 H165468 5.701 9.338 0.788 3.2595 0.0227 -0.5133 36298TIP3 H265469 5.740 9.302 0.930 -0.1482 0.0072 0.5010 36299TIP3 OH265470 7.466 4.248 0.294 0.0973 -0.0158 -0.2507 36299TIP3 H165471 7.415 4.169 0.308 1.1918 -0.7148 -0.0940 36299TIP3 H265472 7.405 4.320 0.309 -0.5210 -0.8097 1.1887 36300TIP3 OH265473 0.513 11.168 2.061 -0.2128 0.5988 0.3246 36300TIP3 H165474 0.467 11.144 1.980 1.9284 -1.2686 -0.4361 36300TIP3 H265475 0.585 11.224 2.031 0.5279 -0.0159 0.9433 36301TIP3 OH265476 5.268 0.569 1.574 -0.3920 0.4065 -0.1143 36301TIP3 H165477 5.343 0.515 1.547 -0.1528 1.4081 -1.5141 36301TIP3 H265478 5.307 0.639 1.626 -0.3297 1.0330 -0.9999 36302TIP3 OH265479 10.771 7.992 0.371 0.9238 -0.3336 0.2537 36302TIP3 H165480 10.805 7.903 0.385 0.2366 -0.5761 0.4559 36302TIP3 H265481 10.770 8.032 0.458 2.4819 0.3538 -0.0221 36303TIP3 OH265482 7.922 10.003 9.304 -0.7800 -0.6633 0.0362 36303TIP3 H165483 7.969 10.015 9.386 0.2647 -1.7611 -0.3753 36303TIP3 H265484 7.946 10.079 9.251 0.5024 -1.1776 -0.1455 36304TIP3 OH265485 8.290 5.573 10.946 0.3770 0.0928 -0.5856 36304TIP3 H165486 8.288 5.500 11.008 1.0419 -0.0498 -0.7214 36304TIP3 H265487 8.376 5.566 10.904 -0.8112 -1.0393 -2.9937 36305TIP3 OH265488 5.833 2.600 3.819 -0.5157 -0.4211 0.0757 36305TIP3 H165489 5.799 2.675 3.867 -0.7801 -0.0336 -0.7056 36305TIP3 H265490 5.785 2.525 3.853 -0.3575 -0.2229 0.7515 36306TIP3 OH265491 2.477 10.571 1.081 0.2038 0.0160 -0.0576 36306TIP3 H165492 2.424 10.514 1.137 0.9785 -1.6620 -0.9530 36306TIP3 H265493 2.421 10.647 1.065 -1.2108 -0.8454 0.5309 36307TIP3 OH265494 4.285 10.453 4.231 -0.0294 -0.0542 -0.0595 36307TIP3 H165495 4.344 10.482 4.300 -1.0169 0.6877 0.5002 36307TIP3 H265496 4.220 10.523 4.224 -0.7979 -0.8033 -0.7117 36308TIP3 OH265497 2.744 7.038 13.386 0.3251 0.4712 0.1224 36308TIP3 H165498 2.678 7.094 13.345 -0.3367 -0.6079 -0.3215 36308TIP3 H265499 2.820 7.044 13.328 -0.3638 -0.4866 -0.9028 36309TIP3 OH265500 10.985 1.459 3.468 -0.1493 -0.2476 0.2335 36309TIP3 H165501 11.032 1.443 3.387 0.5558 1.5061 0.2456 36309TIP3 H265502 10.897 1.485 3.440 0.1081 0.4094 -0.0063 36310TIP3 OH265503 3.951 1.598 2.185 -0.0690 0.2364 -0.4193 36310TIP3 H165504 3.857 1.617 2.179 -0.4204 -1.0360 0.7231 36310TIP3 H265505 3.980 1.593 2.094 -0.8402 1.8151 -0.7928 36311TIP3 OH265506 3.118 8.901 4.368 0.3576 0.3212 -0.3656 36311TIP3 H165507 3.159 8.868 4.288 2.1160 0.4818 0.4167 36311TIP3 H265508 3.168 8.980 4.389 -0.5885 0.7136 0.4707 36312TIP3 OH265509 2.405 3.739 13.179 0.7849 -0.0849 0.0078 36312TIP3 H165510 2.398 3.684 13.101 2.9065 -2.5523 1.3651 36312TIP3 H265511 2.343 3.811 13.165 -0.2852 -1.4594 -3.0397 36313TIP3 OH265512 9.416 5.863 2.535 0.2862 0.5504 0.3715 36313TIP3 H165513 9.389 5.930 2.472 -0.0727 0.8761 0.8641 36313TIP3 H265514 9.489 5.903 2.582 -0.3434 0.8552 1.1049 36314TIP3 OH265515 4.571 7.561 1.972 -0.3469 0.2860 -0.2703 36314TIP3 H165516 4.520 7.616 1.913 -2.0840 2.0536 2.6600 36314TIP3 H265517 4.511 7.493 2.001 0.8412 -1.3075 -1.3338 36315TIP3 OH265518 1.337 11.106 3.262 -0.5650 0.0798 0.0576 36315TIP3 H165519 1.253 11.090 3.304 -0.4029 1.0275 0.7751 36315TIP3 H265520 1.362 11.021 3.226 -2.0408 -0.1069 -0.5797 36316TIP3 OH265521 9.942 9.829 1.913 -0.2889 -0.8826 -0.1084 36316TIP3 H165522 9.860 9.846 1.866 0.0514 0.0166 -0.3949 36316TIP3 H265523 9.915 9.822 2.005 -0.6423 -0.1518 -0.1467 36317TIP3 OH265524 7.828 2.480 3.994 -0.2253 -0.4561 0.2323 36317TIP3 H165525 7.740 2.448 3.972 0.3954 -1.4879 -0.9139 36317TIP3 H265526 7.818 2.518 4.081 -2.0019 0.2989 -0.2491 36318TIP3 OH265527 5.709 8.506 2.719 -0.2770 0.0626 0.6448 36318TIP3 H165528 5.783 8.460 2.678 -0.1530 -0.5460 1.5204 36318TIP3 H265529 5.711 8.593 2.681 -0.6139 -0.6841 -1.2039 36319TIP3 OH265530 4.734 11.487 11.964 -0.2221 -0.2784 0.0523 36319TIP3 H165531 4.779 11.419 12.014 -0.4162 -0.2069 0.3255 36319TIP3 H265532 4.804 11.531 11.915 0.1354 0.4179 1.1559 36320TIP3 OH265533 7.407 11.265 1.492 -0.0279 -0.4932 0.0126 36320TIP3 H165534 7.431 11.179 1.457 0.6305 0.0122 -0.8174 36320TIP3 H265535 7.319 11.281 1.457 -1.1673 -1.8087 2.0590 36321TIP3 OH265536 4.942 3.776 11.321 0.1193 -0.2059 -0.0035 36321TIP3 H165537 4.929 3.868 11.341 0.4328 0.1651 -1.4263 36321TIP3 H265538 4.991 3.775 11.240 1.3092 -1.6285 0.6752 36322TIP3 OH265539 1.604 9.185 9.195 0.3640 0.1455 -0.3764 36322TIP3 H165540 1.521 9.138 9.196 -0.3029 1.2794 1.1480 36322TIP3 H265541 1.625 9.193 9.102 0.3104 -2.7134 -0.7122 36323TIP3 OH265542 1.656 3.982 3.964 0.3297 0.3896 0.1754 36323TIP3 H165543 1.751 3.989 3.975 0.1787 0.3544 1.7768 36323TIP3 H265544 1.633 4.057 3.909 1.3462 0.0396 -0.7707 36324TIP3 OH265545 0.488 3.368 12.584 0.2716 -0.3150 0.4704 36324TIP3 H165546 0.512 3.402 12.498 0.3179 0.0066 0.6085 36324TIP3 H265547 0.425 3.298 12.566 0.6352 -0.5648 0.1509 36325TIP3 OH265548 9.711 0.169 4.336 -0.4312 0.0833 0.0324 36325TIP3 H165549 9.709 0.264 4.349 -1.0595 0.0422 0.2597 36325TIP3 H265550 9.768 0.157 4.259 2.4524 0.3926 1.9491 36326TIP3 OH265551 9.411 6.273 1.882 0.6334 0.3083 0.8465 36326TIP3 H165552 9.503 6.297 1.875 0.1443 1.8996 -1.0177 36326TIP3 H265553 9.369 6.317 1.809 -1.6777 -0.1347 1.8120 36327TIP3 OH265554 7.573 3.259 4.713 -0.4170 -0.6128 -0.0212 36327TIP3 H165555 7.589 3.191 4.779 0.4329 -0.0862 0.3311 36327TIP3 H265556 7.515 3.217 4.650 -0.7759 -1.3150 0.7531 36328TIP3 OH265557 0.989 0.639 3.557 0.1750 0.1328 0.0065 36328TIP3 H165558 0.925 0.587 3.605 1.6037 0.1115 2.0297 36328TIP3 H265559 1.018 0.581 3.486 0.0418 -0.9497 0.8075 36329TIP3 OH265560 2.125 6.211 3.111 0.1586 -0.0807 -0.3154 36329TIP3 H165561 2.040 6.195 3.153 0.5379 -0.9575 0.1449 36329TIP3 H265562 2.110 6.191 3.019 -0.1445 -0.2052 -0.2410 36330TIP3 OH265563 3.239 0.626 4.673 0.2985 -0.0918 0.1916 36330TIP3 H165564 3.312 0.633 4.735 1.6418 1.9981 -1.5155 36330TIP3 H265565 3.272 0.569 4.604 0.4604 1.0845 -0.7249 36331TIP3 OH265566 0.881 0.626 11.403 0.6082 0.6452 0.7533 36331TIP3 H165567 0.889 0.531 11.413 -0.9857 0.3702 -0.2116 36331TIP3 H265568 0.892 0.660 11.491 0.3292 -0.5211 1.2615 36332TIP3 OH265569 3.641 2.630 3.838 0.1606 -0.1395 -0.0879 36332TIP3 H165570 3.606 2.643 3.750 -0.0583 -1.5029 -0.2310 36332TIP3 H265571 3.722 2.682 3.840 -0.3254 0.6685 -0.7579 36333TIP3 OH265572 1.111 9.547 12.995 0.4696 -1.0982 -0.5027 36333TIP3 H165573 1.169 9.471 12.993 1.7411 -0.1595 -0.8471 36333TIP3 H265574 1.116 9.584 12.907 0.4069 -0.2465 -0.1669 36334TIP3 OH265575 4.037 7.822 2.948 -0.0110 -0.4808 0.1170 36334TIP3 H165576 4.123 7.850 2.916 -0.1699 0.6795 0.6546 36334TIP3 H265577 4.042 7.835 3.042 -0.6698 -0.7410 0.1878 36335TIP3 OH265578 5.946 2.577 0.690 0.5514 0.4189 0.1326 36335TIP3 H165579 5.852 2.591 0.680 0.5353 1.4863 1.4642 36335TIP3 H265580 5.983 2.598 0.604 -0.3425 0.7699 -0.1773 36336TIP3 OH265581 8.436 1.670 2.282 -0.7871 0.3294 -0.1315 36336TIP3 H165582 8.471 1.704 2.364 0.0952 0.0205 -0.3700 36336TIP3 H265583 8.405 1.582 2.303 0.1146 -0.0369 -0.2774 36337TIP3 OH265584 1.966 11.342 2.662 0.3801 0.4210 -0.2802 36337TIP3 H165585 1.916 11.285 2.603 -1.1328 -0.3608 1.6668 36337TIP3 H265586 2.031 11.285 2.702 2.8403 1.3705 -2.5722 36338TIP3 OH265587 6.522 9.309 3.437 0.0846 0.4415 -0.4240 36338TIP3 H165588 6.599 9.258 3.460 1.2404 1.1862 -2.4164 36338TIP3 H265589 6.551 9.400 3.440 -1.3635 0.9148 0.9644 36339TIP3 OH265590 0.301 3.828 1.032 0.2201 -0.0201 -0.8325 36339TIP3 H165591 0.242 3.898 1.060 0.3774 0.4935 -1.7451 36339TIP3 H265592 0.376 3.835 1.091 1.0766 1.8023 -2.0352 36340TIP3 OH265593 9.758 6.381 2.621 0.4351 0.0177 0.2976 36340TIP3 H165594 9.717 6.294 2.620 0.3840 0.0429 -0.4604 36340TIP3 H265595 9.773 6.399 2.714 -0.4101 -0.3975 0.5232 36341TIP3 OH265596 1.089 11.515 3.974 -0.0053 0.4171 0.0178 36341TIP3 H165597 1.017 11.568 4.010 -1.9099 -1.1494 -1.2903 36341TIP3 H265598 1.147 11.579 3.933 -0.9378 1.7029 0.6253 36342TIP3 OH265599 11.557 8.168 4.473 0.0544 -0.5909 -0.2344 36342TIP3 H165600 11.591 8.121 4.549 1.5923 0.4579 -0.2511 36342TIP3 H265601 11.490 8.109 4.437 -0.6266 -1.1529 1.8433 36343TIP3 OH265602 2.151 1.861 4.510 -0.0888 0.1183 0.3610 36343TIP3 H165603 2.147 1.781 4.562 -1.9299 -1.5668 -2.0875 36343TIP3 H265604 2.222 1.847 4.448 0.4260 0.9860 0.7306 36344TIP3 OH265605 4.756 6.214 1.445 0.1078 -0.2576 0.4742 36344TIP3 H165606 4.808 6.161 1.384 0.8327 0.6849 0.2523 36344TIP3 H265607 4.745 6.159 1.522 1.3049 -0.5489 0.4577 36345TIP3 OH265608 4.484 10.556 3.054 0.9995 0.2161 0.3805 36345TIP3 H165609 4.425 10.481 3.051 -0.2379 1.1760 -0.5537 36345TIP3 H265610 4.570 10.521 3.031 0.4343 -0.8966 -0.0579 36346TIP3 OH265611 1.794 11.119 12.519 0.3824 -0.1647 0.2012 36346TIP3 H165612 1.742 11.197 12.502 -0.4213 -0.3988 1.4592 36346TIP3 H265613 1.841 11.139 12.601 1.2565 -0.4644 -0.2171 36347TIP3 OH265614 10.104 2.640 2.706 0.0609 -0.0728 -0.3196 36347TIP3 H165615 10.188 2.637 2.661 0.6606 0.4128 0.7468 36347TIP3 H265616 10.107 2.566 2.767 -0.3731 -0.1617 -0.3968 36348TIP3 OH265617 5.593 6.647 2.631 0.5039 0.7346 0.8440 36348TIP3 H165618 5.566 6.719 2.688 0.1032 1.3974 -0.1659 36348TIP3 H265619 5.687 6.658 2.621 0.2671 1.8802 -0.3124 36349TIP3 OH265620 6.868 1.744 4.529 0.0714 0.0555 0.1624 36349TIP3 H165621 6.947 1.780 4.568 0.4322 -1.5751 1.0405 36349TIP3 H265622 6.799 1.762 4.593 0.0608 0.0503 0.1525 36350TIP3 OH265623 0.581 10.886 10.102 0.0812 0.1997 0.6177 36350TIP3 H165624 0.582 10.825 10.176 0.9607 -0.2789 0.2298 36350TIP3 H265625 0.654 10.857 10.046 0.7091 1.7692 0.5616 36351TIP3 OH265626 11.542 4.565 4.419 0.4441 0.6340 0.3406 36351TIP3 H165627 11.595 4.563 4.498 1.3335 0.1935 -0.2557 36351TIP3 H265628 11.599 4.604 4.352 -0.3478 1.1612 -0.0546 36352TIP3 OH265629 7.112 0.813 2.119 -0.0380 -0.1192 -0.2036 36352TIP3 H165630 7.199 0.843 2.145 -0.0963 -1.6006 1.9719 36352TIP3 H265631 7.056 0.830 2.195 -1.2797 -0.7128 -0.9400 36353TIP3 OH265632 6.711 8.892 4.467 0.1563 0.1434 -0.8433 36353TIP3 H165633 6.691 8.983 4.447 -0.0431 0.4543 0.6850 36353TIP3 H265634 6.717 8.889 4.563 -0.4096 -1.5670 -0.8361 36354TIP3 OH265635 10.623 5.014 12.322 -0.2570 -0.0743 0.0113 36354TIP3 H165636 10.558 4.992 12.255 2.0693 0.3339 -2.5673 36354TIP3 H265637 10.594 5.098 12.357 -1.9177 -0.6409 0.0692 36355TIP3 OH265638 1.693 6.488 3.595 0.1639 -0.0966 -0.1316 36355TIP3 H165639 1.624 6.511 3.534 -0.5112 -2.0559 -0.1691 36355TIP3 H265640 1.725 6.572 3.628 -1.5657 0.8811 -0.8344 36356TIP3 OH265641 0.093 10.622 4.397 -0.3661 -0.0639 -0.3513 36356TIP3 H165642 0.074 10.528 4.395 -0.7799 0.0202 -0.5397 36356TIP3 H265643 0.182 10.628 4.432 -1.7398 -0.3285 3.7190 36357TIP3 OH265644 6.253 5.035 4.111 0.1901 -0.2886 0.2238 36357TIP3 H165645 6.284 4.945 4.111 -0.2916 -0.4557 0.0206 36357TIP3 H265646 6.278 5.069 4.025 -1.3657 -0.8430 -0.4884 36358TIP3 OH265647 4.973 1.491 11.121 -0.6858 -0.0846 0.1141 36358TIP3 H165648 4.995 1.444 11.202 -3.6592 -1.3846 0.2768 36358TIP3 H265649 4.935 1.425 11.064 -1.0917 1.3363 -1.3344 36359TIP3 OH265650 9.320 2.772 2.013 -0.4001 0.1565 0.1191 36359TIP3 H165651 9.320 2.794 1.919 0.0938 -0.0713 0.0613 36359TIP3 H265652 9.340 2.678 2.015 1.6276 0.5553 0.5261 36360TIP3 OH265653 4.335 6.712 4.265 0.3808 -0.5654 0.2087 36360TIP3 H165654 4.300 6.633 4.305 0.0349 -1.1224 -1.1455 36360TIP3 H265655 4.309 6.782 4.324 1.1845 -1.4998 1.7320 36361TIP3 OH265656 7.039 1.204 13.131 -0.2062 0.2160 -0.2035 36361TIP3 H165657 7.098 1.261 13.083 0.7457 0.1297 0.8135 36361TIP3 H265658 7.018 1.252 13.211 -1.9067 0.4353 -0.7390 36362TIP3 OH265659 3.630 8.783 4.132 -0.2435 -0.2433 0.1567 36362TIP3 H165660 3.579 8.815 4.207 0.0722 0.5885 0.0244 36362TIP3 H265661 3.567 8.731 4.081 -0.7192 0.0067 0.4774 36363TIP3 OH265662 4.531 8.984 0.616 -0.1058 -0.6110 -0.1574 36363TIP3 H165663 4.442 8.950 0.611 0.4148 -2.0293 -0.2243 36363TIP3 H265664 4.563 8.953 0.701 0.7469 -1.2093 -0.6857 36364TIP3 OH265665 6.198 11.521 3.411 -0.6255 0.1647 0.1672 36364TIP3 H165666 6.137 11.448 3.422 -1.1572 0.8114 1.7707 36364TIP3 H265667 6.186 11.548 3.320 -1.2210 -1.0331 -0.1329 36365TIP3 OH265668 3.839 11.478 3.177 -0.1628 0.2630 -0.3126 36365TIP3 H165669 3.829 11.573 3.189 2.4506 0.5017 0.7138 36365TIP3 H265670 3.827 11.465 3.083 -0.3162 1.6600 -0.5077 36366TIP3 OH265671 5.548 8.170 0.585 0.3808 -0.0393 -0.0582 36366TIP3 H165672 5.595 8.193 0.505 1.0064 -0.3988 0.1932 36366TIP3 H265673 5.588 8.224 0.653 1.1846 -1.1138 0.3504 36367TIP3 OH265674 10.151 5.419 0.442 -0.6267 -0.4373 0.0204 36367TIP3 H165675 10.164 5.509 0.412 -0.2392 -1.0755 -1.8030 36367TIP3 H265676 10.213 5.409 0.515 0.8084 0.1568 -1.0731 36368TIP3 OH265677 11.566 0.299 3.847 0.4968 0.2195 0.5336 36368TIP3 H165678 11.531 0.360 3.911 1.2240 -0.5816 1.7545 36368TIP3 H265679 11.653 0.276 3.881 0.0426 -1.8829 0.4403 36369TIP3 OH265680 5.618 5.003 11.467 -0.5634 -0.3755 0.2393 36369TIP3 H165681 5.643 5.007 11.374 -1.0715 -1.3455 0.0533 36369TIP3 H265682 5.620 5.094 11.496 0.9660 -0.1853 -0.3528 36370TIP3 OH265683 4.750 1.224 4.083 0.5880 -0.5244 -0.0769 36370TIP3 H165684 4.775 1.224 4.175 -1.5545 3.7272 0.7862 36370TIP3 H265685 4.828 1.257 4.037 0.6975 0.3215 0.6914 36371TIP3 OH265686 8.279 4.436 3.833 -0.3085 -0.2284 0.5014 36371TIP3 H165687 8.333 4.411 3.908 -0.4548 0.8031 0.9662 36371TIP3 H265688 8.297 4.529 3.821 -0.4365 -0.3380 -0.6288 36372TIP3 OH265689 3.317 1.517 3.625 0.0653 0.0472 -0.0854 36372TIP3 H165690 3.286 1.457 3.557 0.4502 -0.2011 -0.0428 36372TIP3 H265691 3.237 1.557 3.659 -0.1194 0.2763 -0.7785 36373TIP3 OH265692 3.249 3.215 0.955 0.4593 -0.4370 -0.4194 36373TIP3 H165693 3.293 3.247 0.876 -0.1266 1.7341 0.0652 36373TIP3 H265694 3.171 3.170 0.923 1.0451 -0.9732 -1.1236 36374TIP3 OH265695 1.861 4.722 11.208 -1.0133 -0.5269 -0.5032 36374TIP3 H165696 1.906 4.651 11.163 3.0030 -0.7447 3.1644 36374TIP3 H265697 1.924 4.795 11.206 -1.7293 0.2800 2.2219 36375TIP3 OH265698 9.652 0.216 1.548 -0.0359 -0.4059 0.2138 36375TIP3 H165699 9.721 0.218 1.482 1.1114 0.0846 1.3779 36375TIP3 H265700 9.698 0.200 1.631 -1.4414 -1.1518 0.8869 36376TIP3 OH265701 1.017 3.500 3.725 -0.2107 -0.5315 0.8228 36376TIP3 H165702 1.083 3.568 3.741 2.8620 -2.8693 -0.7017 36376TIP3 H265703 0.978 3.524 3.641 1.1500 -0.7471 0.0874 36377TIP3 OH265704 4.899 2.887 1.162 0.5464 0.1119 0.0148 36377TIP3 H165705 4.837 2.958 1.146 1.2712 0.6443 -0.5224 36377TIP3 H265706 4.845 2.812 1.188 -0.4088 0.2358 -1.5199 36378TIP3 OH265707 3.885 3.346 0.458 -0.3033 -0.1171 0.6317 36378TIP3 H165708 3.815 3.373 0.398 0.0979 0.0615 0.2393 36378TIP3 H265709 3.872 3.252 0.469 0.7291 -0.5270 -1.2359 36379TIP3 OH265710 2.433 5.756 13.583 0.4374 -0.6580 -0.3705 36379TIP3 H165711 2.382 5.683 13.546 0.0177 -0.2779 -0.5444 36379TIP3 H265712 2.376 5.832 13.574 1.2040 -0.1440 -0.9420 36380TIP3 OH265713 0.047 -0.004 4.191 0.1798 -0.2295 0.2701 36380TIP3 H165714 -0.048 0.008 4.181 0.4998 2.0365 -0.5059 36380TIP3 H265715 0.068 0.044 4.272 0.8950 0.8700 -0.5408 36381TIP3 OH265716 1.140 8.525 9.270 0.0314 0.5110 0.0457 36381TIP3 H165717 1.108 8.566 9.190 -0.3818 -1.3192 -0.7757 36381TIP3 H265718 1.173 8.440 9.242 -0.9288 -0.5535 1.9359 36382TIP3 OH265719 2.434 0.763 4.788 -0.4027 0.3105 0.6166 36382TIP3 H165720 2.471 0.711 4.717 -0.1490 0.6098 0.5289 36382TIP3 H265721 2.437 0.853 4.757 -2.8903 0.1967 -0.1377 36383TIP3 OH265722 2.285 10.269 12.198 0.0689 -0.1623 0.1861 36383TIP3 H165723 2.268 10.311 12.113 0.1866 0.5612 0.5100 36383TIP3 H265724 2.230 10.317 12.260 0.6185 -0.1155 0.6542 36384TIP3 OH265725 4.856 2.787 13.194 -0.0283 0.7559 0.1692 36384TIP3 H165726 4.821 2.802 13.281 -1.9596 -0.5842 -0.2997 36384TIP3 H265727 4.787 2.738 13.148 2.3353 -1.8339 -0.9468 36385TIP3 OH265728 0.773 10.793 2.766 -0.2535 0.1410 -0.0155 36385TIP3 H165729 0.813 10.710 2.740 0.0957 0.1746 0.4052 36385TIP3 H265730 0.801 10.856 2.699 0.8557 0.2871 0.5659 36386TIP3 OH265731 4.877 0.237 4.335 0.1320 0.2021 0.5125 36386TIP3 H165732 4.924 0.160 4.303 1.0797 1.0877 -0.3007 36386TIP3 H265733 4.946 0.299 4.359 -0.5128 2.1643 -2.2068 36387TIP3 OH265734 3.767 8.449 5.228 -0.0614 1.0091 0.6398 36387TIP3 H165735 3.690 8.391 5.233 -0.8825 1.9406 -0.6552 36387TIP3 H265736 3.746 8.519 5.290 -0.1683 1.1660 0.4251 36388TIP3 OH265737 3.254 10.987 1.918 0.4938 0.3200 0.1125 36388TIP3 H165738 3.321 10.943 1.970 0.1765 -0.3882 -0.0728 36388TIP3 H265739 3.260 11.079 1.945 -0.0347 -0.1170 1.8097 36389TIP3 OH265740 0.145 11.216 5.044 -0.5163 0.1726 -0.3766 36389TIP3 H165741 0.207 11.174 4.984 0.4797 -1.2418 1.5382 36389TIP3 H265742 0.059 11.188 5.012 -0.3039 2.1274 -3.0498 36390TIP3 OH265743 9.122 1.392 12.107 -0.1741 -1.1938 -0.4750 36390TIP3 H165744 9.177 1.428 12.038 -0.6611 1.0340 0.2384 36390TIP3 H265745 9.032 1.407 12.077 -0.4234 1.1531 1.2018 36391TIP3 OH265746 2.109 1.901 5.233 -0.6379 0.2813 -0.0051 36391TIP3 H165747 2.017 1.882 5.214 -0.1905 -0.8537 -1.2181 36391TIP3 H265748 2.141 1.822 5.277 0.5499 -0.8067 -2.5920 36392TIP3 OH265749 3.870 1.541 2.870 -0.4108 0.7256 -0.0641 36392TIP3 H165750 3.871 1.448 2.851 1.0411 1.1231 -2.3833 36392TIP3 H265751 3.782 1.570 2.846 -1.2531 -0.1808 1.7585 36393TIP3 OH265752 1.427 1.062 2.138 -0.3947 -0.0788 0.3126 36393TIP3 H165753 1.354 1.037 2.082 -0.7702 1.5937 -0.0090 36393TIP3 H265754 1.394 1.049 2.227 -0.1230 -1.8453 0.1895 36394TIP3 OH265755 2.596 2.920 0.809 0.2338 -0.1474 0.3946 36394TIP3 H165756 2.616 2.921 0.903 -1.2334 -1.0943 0.7532 36394TIP3 H265757 2.644 2.844 0.775 1.1408 0.4704 0.2743 36395TIP3 OH265758 0.054 8.914 1.783 -0.1099 -0.4756 0.6414 36395TIP3 H165759 -0.008 8.842 1.792 -1.4185 0.2805 -1.6518 36395TIP3 H265760 0.084 8.909 1.692 -3.1798 4.0037 -0.9283 36396TIP3 OH265761 8.390 1.101 1.139 -0.1895 -0.0287 -0.2556 36396TIP3 H165762 8.347 1.047 1.073 -1.4385 0.7838 -0.1457 36396TIP3 H265763 8.389 1.189 1.102 0.6026 0.1487 0.1367 36397TIP3 OH265764 2.629 3.720 4.333 -0.3603 -0.1348 -0.2969 36397TIP3 H165765 2.537 3.725 4.307 -0.1526 -0.0761 -1.0398 36397TIP3 H265766 2.630 3.663 4.410 -1.3232 1.7321 1.1887 36398TIP3 OH265767 9.593 3.879 4.467 -0.2445 -0.0433 0.5994 36398TIP3 H165768 9.502 3.899 4.447 0.0113 -0.3171 -0.9588 36398TIP3 H265769 9.638 3.963 4.460 0.1890 -0.4237 -2.1952 36399TIP3 OH265770 10.228 11.395 11.053 0.5274 -0.2568 -0.0454 36399TIP3 H165771 10.287 11.346 10.994 0.7795 -0.2922 0.2344 36399TIP3 H265772 10.283 11.465 11.089 0.0406 0.5433 -0.8160 36400TIP3 OH265773 4.784 0.634 3.974 0.2298 0.0128 0.3430 36400TIP3 H165774 4.708 0.637 3.916 -0.3260 0.0643 1.0568 36400TIP3 H265775 4.847 0.578 3.928 0.4787 1.3928 -1.0862 36401TIP3 OH265776 4.200 8.500 0.930 0.8881 0.5448 0.2037 36401TIP3 H165777 4.148 8.439 0.878 1.7680 0.6298 -0.8098 36401TIP3 H265778 4.261 8.445 0.979 2.5914 0.6164 -1.7195 36402TIP3 OH265779 6.063 9.626 1.792 -0.2180 -0.0732 -0.5439 36402TIP3 H165780 5.983 9.573 1.796 -0.7082 0.6472 -0.7310 36402TIP3 H265781 6.069 9.668 1.877 0.7543 -1.2416 -0.0026 36403TIP3 OH265782 8.970 2.332 11.339 -0.0778 -0.6057 0.6140 36403TIP3 H165783 9.057 2.314 11.376 0.7419 0.7889 -0.5441 36403TIP3 H265784 8.910 2.318 11.413 1.1639 -1.1014 1.5790 36404TIP3 OH265785 3.669 2.369 2.410 0.2594 0.0025 0.1576 36404TIP3 H165786 3.653 2.381 2.316 0.8246 -0.6062 -0.0257 36404TIP3 H265787 3.707 2.281 2.417 -0.6489 -0.3416 1.0570 36405TIP3 OH265788 3.410 1.640 12.130 -0.1730 -0.5449 -0.4014 36405TIP3 H165789 3.484 1.582 12.113 -0.6630 -1.4779 0.5429 36405TIP3 H265790 3.449 1.728 12.133 0.4473 -0.6843 -2.6953 36406TIP3 OH265791 5.410 1.676 4.001 0.3861 0.9479 -0.7025 36406TIP3 H165792 5.380 1.600 3.953 0.4743 -0.1272 0.8814 36406TIP3 H265793 5.493 1.700 3.959 1.4493 -1.1483 0.0626 36407TIP3 OH265794 2.368 5.149 5.083 0.8441 0.2529 -1.1633 36407TIP3 H165795 2.380 5.069 5.032 1.7817 -0.5137 0.2138 36407TIP3 H265796 2.446 5.154 5.138 -1.3095 -0.4792 2.2295 36408TIP3 OH265797 11.399 7.264 2.413 -0.5644 0.3517 -0.5001 36408TIP3 H165798 11.435 7.348 2.384 1.4488 -0.4847 -0.5775 36408TIP3 H265799 11.317 7.255 2.363 -1.2744 2.6265 0.1627 36409TIP3 OH265800 4.639 3.856 1.705 0.1720 -0.1948 -0.2675 36409TIP3 H165801 4.729 3.872 1.674 0.5565 -0.9012 0.4464 36409TIP3 H265802 4.647 3.782 1.765 -0.8692 -0.1477 -0.0494 36410TIP3 OH265803 0.968 7.817 4.232 0.4031 0.0906 0.1872 36410TIP3 H165804 0.892 7.821 4.290 -0.5949 1.5610 -1.1468 36410TIP3 H265805 0.947 7.746 4.170 0.0058 0.6090 -0.2871 36411TIP3 OH265806 2.147 3.150 1.447 0.0900 0.2234 0.4835 36411TIP3 H165807 2.190 3.092 1.511 0.2094 0.5514 0.7009 36411TIP3 H265808 2.148 3.236 1.489 1.7218 0.8101 -0.6789 36412TIP3 OH265809 1.465 2.339 1.980 0.1099 -0.2251 0.3019 36412TIP3 H165810 1.474 2.347 1.885 -0.2039 2.4064 0.4153 36412TIP3 H265811 1.383 2.292 1.993 -0.1271 -0.1233 -0.7433 36413TIP3 OH265812 9.817 10.555 13.458 -0.3908 0.2305 -0.0792 36413TIP3 H165813 9.904 10.595 13.461 -0.2471 0.0964 -1.8433 36413TIP3 H265814 9.759 10.626 13.428 -0.6842 -0.0076 -0.0785 36414TIP3 OH265815 1.990 11.044 3.692 -0.3687 -0.0303 -0.1233 36414TIP3 H165816 1.980 11.002 3.607 0.8413 -1.7640 0.5212 36414TIP3 H265817 2.060 10.994 3.736 1.5562 2.9515 0.5624 36415TIP3 OH265818 10.817 6.937 4.268 0.2489 -0.3439 0.3584 36415TIP3 H165819 10.779 6.855 4.299 0.5097 0.1902 2.2006 36415TIP3 H265820 10.911 6.928 4.284 0.4022 -0.0318 -0.3024 36416TIP3 OH265821 10.752 9.246 0.628 0.0917 -0.0799 0.2171 36416TIP3 H165822 10.750 9.310 0.556 1.2981 0.3290 0.5215 36416TIP3 H265823 10.738 9.161 0.585 0.1226 0.2246 -0.4064 36417TIP3 OH265824 7.229 3.782 0.765 0.1571 -0.1966 -0.5524 36417TIP3 H165825 7.197 3.757 0.852 -0.5040 1.6932 -0.1977 36417TIP3 H265826 7.154 3.767 0.707 0.6268 -1.5442 -0.8471 36418TIP3 OH265827 1.284 0.607 1.409 -0.2337 0.0625 0.6273 36418TIP3 H165828 1.298 0.597 1.315 1.0632 1.0530 0.6924 36418TIP3 H265829 1.202 0.656 1.415 0.1053 0.7299 -0.0263 36419TIP3 OH265830 9.902 2.801 0.740 0.4049 0.2097 -0.5884 36419TIP3 H165831 9.933 2.892 0.742 -0.9735 0.8116 -2.9089 36419TIP3 H265832 9.920 2.772 0.651 -0.9401 -1.1335 -0.4500 36420TIP3 OH265833 1.035 5.368 2.805 0.8087 -0.1507 0.4036 36420TIP3 H165834 0.980 5.369 2.884 -0.9292 -2.2379 -0.6691 36420TIP3 H265835 0.972 5.367 2.733 2.3517 1.1440 -1.0446 36421TIP3 OH265836 9.880 3.170 2.632 0.0017 -0.2153 0.0933 36421TIP3 H165837 9.958 3.225 2.617 -1.1728 1.1949 -1.2130 36421TIP3 H265838 9.880 3.108 2.560 -0.7901 0.6861 -0.7093 36422TIP3 OH265839 8.491 7.455 1.468 -0.0588 0.4295 0.6223 36422TIP3 H165840 8.444 7.487 1.391 0.5283 0.2575 0.1878 36422TIP3 H265841 8.582 7.483 1.455 0.3948 -1.0139 0.4277 36423TIP3 OH265842 0.221 3.544 3.695 0.3510 0.1369 0.1898 36423TIP3 H165843 0.292 3.600 3.726 -0.7594 1.3258 0.6925 36423TIP3 H265844 0.262 3.459 3.680 1.8567 0.7750 0.5084 36424TIP3 OH265845 1.954 1.562 2.846 0.3646 0.1800 -0.3142 36424TIP3 H165846 1.953 1.562 2.942 2.6489 3.2384 -0.1447 36424TIP3 H265847 1.890 1.629 2.822 1.6588 1.2910 -0.7570 36425TIP3 OH265848 0.280 9.527 2.017 0.0108 0.3126 0.3702 36425TIP3 H165849 0.307 9.608 2.058 0.8871 0.2623 -0.0726 36425TIP3 H265850 0.192 9.510 2.050 -1.1538 2.6390 -1.2668 36426TIP3 OH265851 4.230 1.369 0.228 -0.2443 -0.0256 0.1913 36426TIP3 H165852 4.250 1.324 0.146 0.7209 1.8386 -0.6664 36426TIP3 H265853 4.207 1.299 0.289 -1.0045 -1.4615 -1.6564 36427TIP3 OH265854 10.492 2.124 11.466 0.4451 -0.3248 1.4517 36427TIP3 H165855 10.409 2.079 11.450 0.9522 -0.3724 -1.6488 36427TIP3 H265856 10.531 2.077 11.540 -1.6020 -1.2178 2.0437 36428TIP3 OH265857 9.216 10.573 4.374 -0.4269 -0.1370 -0.1842 36428TIP3 H165858 9.215 10.498 4.434 0.9952 -1.9171 -2.2117 36428TIP3 H265859 9.244 10.646 4.428 0.6667 -1.6228 1.3923 36429TIP3 OH265860 8.043 9.579 3.409 0.1782 -0.1003 0.2707 36429TIP3 H165861 8.055 9.566 3.315 -2.4649 1.1661 -0.3353 36429TIP3 H265862 8.025 9.673 3.418 -2.8806 -0.7071 1.5440 36430TIP3 OH265863 3.493 1.581 4.293 -0.5269 0.3920 0.0315 36430TIP3 H165864 3.413 1.528 4.287 -1.5141 1.8602 -0.2371 36430TIP3 H265865 3.554 1.538 4.234 -2.0576 0.7845 -1.9495 36431TIP3 OH265866 9.241 6.012 3.708 -0.0070 -0.0803 0.0167 36431TIP3 H165867 9.254 6.066 3.629 0.0672 -1.0364 -0.6329 36431TIP3 H265868 9.183 6.065 3.763 -1.6055 -0.1895 -1.4924 36432TIP3 OH265869 3.866 2.781 3.889 -0.6629 0.0565 0.6347 36432TIP3 H165870 3.917 2.807 3.813 -0.4679 0.3486 0.8648 36432TIP3 H265871 3.929 2.740 3.948 -0.3018 2.0265 1.7145 36433TIP3 OH265872 11.294 10.679 3.564 0.1612 0.5508 -0.3496 36433TIP3 H165873 11.301 10.633 3.647 2.2743 1.5621 0.1067 36433TIP3 H265874 11.207 10.718 3.565 -0.2057 -0.2495 0.9441 36434TIP3 OH265875 2.870 0.212 0.453 -0.5082 -0.2505 -0.3212 36434TIP3 H165876 2.854 0.119 0.468 -1.8982 -0.6577 -3.5648 36434TIP3 H265877 2.784 0.253 0.461 -0.1250 0.5636 -0.2352 36435TIP3 OH265878 4.994 1.728 4.244 -0.7756 -0.1144 -0.0109 36435TIP3 H165879 5.061 1.793 4.223 -1.1172 0.4868 0.6822 36435TIP3 H265880 5.042 1.645 4.248 -0.3721 0.0476 -1.1293 36436TIP3 OH265881 3.798 3.301 0.071 -0.4035 -0.0308 0.3723 36436TIP3 H165882 3.760 3.368 0.013 2.1315 -0.1787 -1.6714 36436TIP3 H265883 3.860 3.350 0.125 0.1847 -0.4795 0.1023 36437TIP3 OH265884 1.988 10.711 2.608 -0.5154 -0.3621 0.1152 36437TIP3 H165885 1.936 10.750 2.538 -0.3673 0.9215 0.6828 36437TIP3 H265886 2.079 10.723 2.580 -0.4745 -2.3499 -0.7460 36438TIP3 OH265887 5.998 3.699 2.251 0.2427 -0.3710 0.3263 36438TIP3 H165888 6.079 3.678 2.205 0.0289 0.8274 -0.6423 36438TIP3 H265889 5.993 3.795 2.249 -0.6311 -0.3737 1.3769 36439TIP3 OH265890 11.640 10.376 1.120 0.0190 0.1072 0.2552 36439TIP3 H165891 11.656 10.446 1.057 0.0559 0.4612 0.6592 36439TIP3 H265892 11.573 10.410 1.178 -0.4679 -0.4601 0.0386 36440TIP3 OH265893 7.526 11.039 10.267 -0.3854 0.2874 0.2272 36440TIP3 H165894 7.510 11.073 10.179 0.5645 -2.0390 -0.9076 36440TIP3 H265895 7.585 11.103 10.306 -0.0507 0.8782 -1.1746 36441TIP3 OH265896 2.019 5.329 1.314 0.1162 -0.0068 0.2013 36441TIP3 H165897 2.060 5.285 1.240 -1.3685 -0.7709 -0.2212 36441TIP3 H265898 2.000 5.418 1.282 2.4632 0.7778 0.8146 36442TIP3 OH265899 11.350 7.097 0.320 0.0525 -0.1056 0.0440 36442TIP3 H165900 11.309 7.169 0.274 -1.8138 -1.7115 -0.9564 36442TIP3 H265901 11.398 7.049 0.253 -1.5704 -1.6922 -0.0591 36443TIP3 OH265902 3.333 9.467 11.671 0.3768 0.0351 0.1146 36443TIP3 H165903 3.363 9.517 11.595 0.3042 -0.5804 -0.3229 36443TIP3 H265904 3.281 9.530 11.722 2.3824 1.1316 0.8990 36444TIP3 OH265905 1.253 10.363 0.742 -0.1174 -0.1359 0.3180 36444TIP3 H165906 1.270 10.270 0.723 3.6222 0.5006 -0.0836 36444TIP3 H265907 1.340 10.403 0.749 -1.5737 3.7138 -1.1158 36445TIP3 OH265908 0.051 1.592 12.725 -0.5914 -0.1153 -0.5350 36445TIP3 H165909 0.040 1.528 12.795 -0.0205 1.6285 1.2493 36445TIP3 H265910 -0.017 1.570 12.661 -0.3653 -2.4990 -0.0498 36446TIP3 OH265911 11.371 7.460 2.731 0.1232 0.4409 0.1176 36446TIP3 H165912 11.327 7.392 2.783 -0.1133 1.5412 1.4279 36446TIP3 H265913 11.300 7.516 2.699 0.3855 0.6974 -0.0253 36447TIP3 OH265914 1.753 9.559 1.498 -0.2228 0.2238 -0.2393 36447TIP3 H165915 1.708 9.578 1.415 -1.1558 1.1711 0.4571 36447TIP3 H265916 1.683 9.550 1.562 0.5326 0.4613 0.6384 36448TIP3 OH265917 3.664 1.358 3.302 -0.4105 0.1766 -0.2122 36448TIP3 H165918 3.733 1.331 3.242 -0.4193 1.1025 -0.6650 36448TIP3 H265919 3.651 1.283 3.361 1.2086 0.1245 0.1057 36449TIP3 OH265920 4.007 3.186 11.091 -0.6178 -0.1253 -0.1147 36449TIP3 H165921 3.915 3.209 11.083 -0.8513 -0.2925 1.6900 36449TIP3 H265922 4.052 3.269 11.108 -0.8154 -0.3076 1.5264 36450TIP3 OH265923 5.109 4.720 4.676 0.0784 -0.2335 -0.0665 36450TIP3 H165924 5.189 4.690 4.633 0.3819 -0.1871 0.4619 36450TIP3 H265925 5.061 4.640 4.696 -0.9319 -0.2146 -2.0853 36451TIP3 OH265926 1.507 10.175 3.129 0.1729 -0.2912 -0.0048 36451TIP3 H165927 1.588 10.154 3.081 -0.2292 -2.9670 0.3442 36451TIP3 H265928 1.445 10.108 3.101 -1.1282 0.1416 1.7019 36452TIP3 OH265929 4.470 0.194 0.152 0.4818 0.2264 -0.0910 36452TIP3 H165930 4.556 0.155 0.164 -0.3277 -1.9679 -0.7901 36452TIP3 H265931 4.409 0.120 0.159 -1.2406 1.4674 -0.9754 36453TIP3 OH265932 4.016 11.262 4.249 0.6577 0.5174 -0.0354 36453TIP3 H165933 3.970 11.213 4.181 -0.5107 1.1032 0.3077 36453TIP3 H265934 4.109 11.256 4.224 0.3390 -0.0314 -1.1709 36454TIP3 OH265935 10.331 1.936 2.749 -0.4279 -0.7748 0.0485 36454TIP3 H165936 10.425 1.922 2.742 0.0419 -0.7078 3.7474 36454TIP3 H265937 10.323 2.028 2.774 -1.6146 -0.4342 -1.4840 36455TIP3 OH265938 3.349 1.932 0.331 0.3602 -0.3741 0.3143 36455TIP3 H165939 3.406 1.864 0.296 0.7538 0.7493 -1.3634 36455TIP3 H265940 3.383 2.013 0.293 -1.8119 0.4240 -0.0675 36456TIP3 OH265941 3.596 1.923 0.031 0.0699 -0.2637 -0.2420 36456TIP3 H165942 3.615 1.922 0.125 1.3756 1.3097 -0.4416 36456TIP3 H265943 3.647 1.850 -0.005 0.5943 -0.0785 0.1133 36457TIP3 OH265944 9.905 3.278 12.390 0.2442 0.1539 -0.1722 36457TIP3 H165945 9.991 3.290 12.432 -0.0925 0.4368 0.4417 36457TIP3 H265946 9.873 3.367 12.376 -0.0441 0.0412 -0.2171 36458TIP3 OH265947 0.735 10.689 3.119 0.2205 -0.2078 -0.6266 36458TIP3 H165948 0.727 10.774 3.075 0.9410 -0.3956 -1.1282 36458TIP3 H265949 0.766 10.711 3.207 0.4647 0.0411 -0.7737 36459TIP3 OH265950 0.169 7.071 10.309 -0.5227 -0.6919 0.5716 36459TIP3 H165951 0.165 7.058 10.214 0.3006 1.7001 0.1445 36459TIP3 H265952 0.170 7.166 10.320 -0.5475 -0.9218 2.9899 36460TIP3 OH265953 1.946 10.275 0.144 0.3560 -0.1413 0.2603 36460TIP3 H165954 1.985 10.311 0.223 0.1200 1.9609 -0.4977 36460TIP3 H265955 2.013 10.287 0.076 -1.0799 2.5906 -0.8400 36461TIP3 OH265956 11.238 5.725 4.765 -0.2663 0.0399 -0.7351 36461TIP3 H165957 11.161 5.734 4.821 1.5066 0.4811 1.7928 36461TIP3 H265958 11.239 5.632 4.740 -2.1167 0.2350 -1.7138 36462TIP3 OH265959 5.419 4.101 3.760 -0.5917 -0.2430 -0.8749 36462TIP3 H165960 5.351 4.168 3.772 0.8797 1.2907 -0.7053 36462TIP3 H265961 5.446 4.079 3.850 -1.4406 -1.5216 -0.9025 36463TIP3 OH265962 6.486 4.148 10.227 -0.1777 0.1545 0.2892 36463TIP3 H165963 6.441 4.072 10.189 -1.1020 -0.1445 1.8936 36463TIP3 H265964 6.576 4.118 10.239 0.1338 0.2310 -1.5023 36464TIP3 OH265965 0.553 10.616 2.826 0.2174 0.4937 -0.4128 36464TIP3 H165966 0.545 10.565 2.907 -0.4687 0.6113 -0.4060 36464TIP3 H265967 0.638 10.659 2.834 -0.2994 1.3421 0.7249 36465TIP3 OH265968 3.463 6.643 12.996 -0.0976 -0.4838 -0.0250 36465TIP3 H165969 3.375 6.675 12.977 -0.4150 -2.2069 -1.7109 36465TIP3 H265970 3.460 6.550 12.975 1.7221 -0.9256 1.4036 36466TIP3 OH265971 0.485 5.651 4.107 0.0369 -0.0817 -0.1244 36466TIP3 H165972 0.541 5.608 4.172 0.4322 -2.6136 -1.9785 36466TIP3 H265973 0.399 5.656 4.148 0.8626 0.8544 1.5563 36467TIP3 OH265974 3.594 1.553 3.535 -0.6569 0.3436 -0.2278 36467TIP3 H165975 3.540 1.618 3.491 0.5160 0.7171 -1.1857 36467TIP3 H265976 3.619 1.492 3.465 0.4814 0.4215 0.0872 36468TIP3 OH265977 6.122 10.994 4.232 -0.1322 -0.6356 -0.0399 36468TIP3 H165978 6.145 10.926 4.295 -0.9071 0.1745 1.1371 36468TIP3 H265979 6.127 10.949 4.147 3.1982 -1.1813 0.2912 36469TIP3 OH265980 9.141 0.251 1.013 -0.1729 -0.1628 0.0674 36469TIP3 H165981 9.136 0.161 1.042 0.3726 0.3920 2.0057 36469TIP3 H265982 9.078 0.298 1.068 -0.1095 0.7302 -0.5872 36470TIP3 OH265983 3.228 1.490 4.235 -0.1354 -0.1219 1.0722 36470TIP3 H165984 3.174 1.413 4.254 -0.6482 0.1959 0.9432 36470TIP3 H265985 3.239 1.488 4.140 -1.0154 0.5107 0.9409 36471TIP3 OH265986 3.756 8.428 2.088 -0.4076 0.5866 0.5216 36471TIP3 H165987 3.694 8.431 2.015 -1.4603 2.1079 1.4295 36471TIP3 H265988 3.717 8.368 2.151 -0.2765 0.5038 0.5252 36472TIP3 OH265989 2.842 5.438 5.403 0.2570 0.6299 0.1357 36472TIP3 H165990 2.762 5.410 5.358 0.8828 -0.8696 -0.1008 36472TIP3 H265991 2.897 5.360 5.404 0.5691 0.7996 2.9058 36473TIP3 OH265992 2.914 1.915 12.345 0.2490 -0.3747 -0.4284 36473TIP3 H165993 2.999 1.905 12.302 -0.0549 -1.1747 -0.8460 36473TIP3 H265994 2.921 1.863 12.425 -0.1610 -1.2079 -0.9239 36474TIP3 OH265995 9.981 9.691 9.805 0.2142 -0.7968 -0.0856 36474TIP3 H165996 9.981 9.762 9.869 2.7182 -0.8693 0.1277 36474TIP3 H265997 9.961 9.613 9.856 0.6600 -0.6524 0.3179 36475TIP3 OH265998 8.954 11.518 2.892 -0.0515 0.0542 0.1524 36475TIP3 H165999 8.938 11.586 2.957 -0.1052 -1.2619 1.5711 36475TIP3 H266000 8.909 11.441 2.926 -0.7178 -0.4860 -1.8457 36476TIP3 OH266001 2.106 9.339 2.354 -0.4261 0.1034 -0.0506 36476TIP3 H166002 2.060 9.269 2.400 -1.7122 -0.5401 -2.1835 36476TIP3 H266003 2.040 9.407 2.342 -1.0701 -0.9395 -3.3881 36477TIP3 OH266004 4.527 8.853 3.997 0.3087 0.3815 0.0966 36477TIP3 H166005 4.589 8.787 4.028 0.1131 0.8932 1.6416 36477TIP3 H266006 4.474 8.807 3.932 1.9167 -0.2178 -0.8665 36478TIP3 OH266007 3.211 8.673 4.169 0.0902 -0.2508 -0.3803 36478TIP3 H166008 3.284 8.616 4.145 2.1088 1.4359 1.2855 36478TIP3 H266009 3.163 8.688 4.088 1.0405 -2.1726 -1.3409 36479TIP3 OH266010 3.234 10.800 1.690 0.3313 0.7408 0.0532 36479TIP3 H166011 3.229 10.870 1.755 -1.7795 -0.7938 1.6608 36479TIP3 H266012 3.326 10.775 1.689 0.5348 1.2491 1.9895 36480TIP3 OH266013 0.134 9.822 0.192 -0.3708 -0.7554 0.2477 36480TIP3 H166014 0.130 9.732 0.224 -0.6590 -1.0511 -0.5758 36480TIP3 H266015 0.100 9.875 0.264 1.4457 -1.1043 1.4228 36481TIP3 OH266016 4.527 1.979 2.229 -0.0409 0.0185 -0.3850 36481TIP3 H166017 4.553 2.071 2.238 0.4801 -0.3121 3.2747 36481TIP3 H266018 4.609 1.932 2.211 -0.3261 0.2168 -2.3834 36482TIP3 OH266019 6.211 0.414 3.076 0.0842 0.1407 -0.8003 36482TIP3 H166020 6.283 0.461 3.117 -0.8240 0.0191 1.0771 36482TIP3 H266021 6.238 0.401 2.985 3.3041 -1.6843 0.2784 36483TIP3 OH266022 3.418 4.249 11.573 -0.2598 -0.4284 0.1506 36483TIP3 H166023 3.390 4.174 11.626 0.4179 -1.5030 -0.9653 36483TIP3 H266024 3.401 4.222 11.483 1.2542 0.2226 -0.3562 36484TIP3 OH266025 1.918 0.191 1.195 0.7150 0.4644 0.2010 36484TIP3 H166026 1.917 0.285 1.178 0.4781 0.5281 0.5574 36484TIP3 H266027 1.994 0.178 1.252 1.2606 0.3120 -0.5533 36485TIP3 OH266028 10.240 6.476 0.862 -0.3031 0.0334 0.4092 36485TIP3 H166029 10.190 6.471 0.780 -1.7338 2.1437 1.0708 36485TIP3 H266030 10.195 6.416 0.921 -0.4745 -0.0020 0.2440 36486TIP3 OH266031 2.149 5.180 4.797 0.1127 0.8257 -0.3969 36486TIP3 H166032 2.105 5.098 4.819 -0.7003 1.2161 -0.5482 36486TIP3 H266033 2.191 5.163 4.713 1.4091 0.0219 0.3769 36487TIP3 OH266034 5.631 4.226 2.379 -0.3900 -0.5481 -0.6205 36487TIP3 H166035 5.668 4.283 2.446 0.0288 -1.3260 -0.1710 36487TIP3 H266036 5.552 4.190 2.419 -1.5995 0.9985 -1.5244 36488TIP3 OH266037 10.432 3.931 4.323 0.1940 0.1058 -1.1129 36488TIP3 H166038 10.506 3.988 4.307 0.2622 -0.0952 -1.5377 36488TIP3 H266039 10.357 3.979 4.288 0.1500 0.2317 -0.8461 36489TIP3 OH266040 3.744 4.243 0.346 -0.3234 -0.6898 -0.0272 36489TIP3 H166041 3.690 4.321 0.349 -0.3590 -0.7419 0.9223 36489TIP3 H266042 3.722 4.202 0.262 -2.3266 -1.1110 0.6463 36490TIP3 OH266043 10.998 4.279 2.362 0.5932 -0.0214 -0.4434 36490TIP3 H166044 10.991 4.274 2.267 2.4973 0.3669 -0.6398 36490TIP3 H266045 10.985 4.372 2.382 2.6933 0.3461 -0.6116 36491TIP3 OH266046 10.430 7.237 12.625 -0.0409 -0.2862 0.1033 36491TIP3 H166047 10.477 7.269 12.548 -0.3782 0.7482 0.3020 36491TIP3 H266048 10.484 7.167 12.659 -0.1380 -1.1216 -1.3696 36492TIP3 OH266049 10.597 4.540 11.232 0.3289 -0.9245 -0.4699 36492TIP3 H166050 10.619 4.519 11.141 1.2980 -0.5920 -0.3236 36492TIP3 H266051 10.678 4.576 11.268 -0.1578 -0.7079 0.4219 36493TIP3 OH266052 7.302 2.575 11.862 0.2661 0.3863 0.4990 36493TIP3 H166053 7.385 2.560 11.908 -0.1991 -0.1797 1.1757 36493TIP3 H266054 7.256 2.639 11.918 -0.5701 -0.7779 1.1922 36494TIP3 OH266055 4.048 4.614 2.778 0.1011 -0.1101 0.3249 36494TIP3 H166056 4.078 4.704 2.789 0.9010 -0.3958 0.5136 36494TIP3 H266057 3.987 4.618 2.704 0.8931 0.4186 -0.3123 36495TIP3 OH266058 11.070 6.274 3.567 0.0446 0.4842 0.5016 36495TIP3 H166059 11.020 6.217 3.624 -0.0821 0.8042 0.7132 36495TIP3 H266060 11.156 6.232 3.559 0.9766 1.6960 3.0012 36496TIP3 OH266061 1.070 4.414 3.647 -0.2972 -0.6156 0.1119 36496TIP3 H166062 1.121 4.333 3.646 1.5399 0.4866 -0.5308 36496TIP3 H266063 1.081 4.450 3.559 -0.1057 0.9006 0.7350 36497TIP3 OH266064 8.076 1.710 0.073 0.1153 0.4970 -0.0556 36497TIP3 H166065 7.997 1.673 0.111 0.0319 0.4356 -0.2934 36497TIP3 H266066 8.081 1.674 -0.015 1.0661 -0.4968 0.3679 36498TIP3 OH266067 9.387 3.546 1.565 -0.3815 0.2839 0.4477 36498TIP3 H166068 9.470 3.562 1.519 -0.5505 0.0679 0.0609 36498TIP3 H266069 9.320 3.551 1.496 -0.5374 -1.1214 0.4567 36499TIP3 OH266070 9.888 0.612 13.564 -0.0770 -0.3752 -0.2710 36499TIP3 H166071 9.881 0.529 13.516 0.4762 -1.4066 1.3400 36499TIP3 H266072 9.910 0.677 13.497 -0.6881 -1.4937 -1.6024 36500TIP3 OH266073 4.726 3.341 3.114 -0.2908 0.2781 -0.3068 36500TIP3 H166074 4.646 3.392 3.128 0.2000 0.8492 0.4916 36500TIP3 H266075 4.740 3.344 3.020 -1.8375 -0.8070 -0.6221 36501TIP3 OH266076 3.753 11.264 5.556 0.0896 0.1112 -0.1186 36501TIP3 H166077 3.824 11.324 5.578 -0.3063 0.7742 -0.6251 36501TIP3 H266078 3.686 11.319 5.515 -0.0773 -0.7477 -1.0444 36502TIP3 OH266079 6.005 8.322 4.073 0.2588 -0.1651 -0.1117 36502TIP3 H166080 5.953 8.402 4.076 0.7842 0.1930 -0.3725 36502TIP3 H266081 5.977 8.277 3.993 2.7144 1.7015 -2.2073 36503TIP3 OH266082 3.512 1.499 0.654 0.5398 -0.2214 0.1470 36503TIP3 H166083 3.580 1.555 0.617 0.9288 0.7742 2.2130 36503TIP3 H266084 3.430 1.540 0.627 0.8201 1.1401 1.2204 36504TIP3 OH266085 9.875 10.201 3.901 0.1506 -0.4173 -0.1826 36504TIP3 H166086 9.788 10.239 3.897 0.9474 1.5066 -0.2228 36504TIP3 H266087 9.861 10.112 3.933 -1.7926 -0.1000 -0.0398 36505TIP3 OH266088 5.365 4.200 12.719 -0.9994 -0.4493 0.2330 36505TIP3 H166089 5.346 4.226 12.809 -1.7634 2.2704 -0.6332 36505TIP3 H266090 5.455 4.229 12.704 -1.0104 -0.5377 -0.0117 36506TIP3 OH266091 8.167 9.183 2.668 0.2142 0.3919 0.1026 36506TIP3 H166092 8.096 9.227 2.714 -1.2531 -2.3985 0.7762 36506TIP3 H266093 8.230 9.161 2.737 1.0424 1.5168 -0.2606 36507TIP3 OH266094 5.585 7.619 9.373 -0.3720 0.5365 0.2135 36507TIP3 H166095 5.505 7.578 9.341 -0.3251 0.4238 0.2391 36507TIP3 H266096 5.623 7.661 9.296 1.4299 -2.4443 -0.6886 36508TIP3 OH266097 5.231 4.509 0.663 0.3755 0.8442 -0.1788 36508TIP3 H166098 5.269 4.433 0.708 3.1935 1.3868 -1.4346 36508TIP3 H266099 5.203 4.566 0.734 -0.9557 -0.8882 0.7936 36509TIP3 OH266100 4.108 1.647 3.525 0.0682 0.0368 -0.2889 36509TIP3 H166101 4.094 1.696 3.606 2.5199 -2.1339 1.6311 36509TIP3 H266102 4.192 1.678 3.492 1.0014 -1.7898 0.2373 36510TIP3 OH266103 6.702 3.805 1.484 0.0588 0.5828 0.2036 36510TIP3 H166104 6.666 3.734 1.537 0.4585 -0.0651 -0.3706 36510TIP3 H266105 6.773 3.763 1.434 -1.9279 0.5256 -2.7914 36511TIP3 OH266106 5.144 2.226 0.449 -0.3478 0.2242 -0.5673 36511TIP3 H166107 5.164 2.288 0.519 -0.3621 -1.0025 0.5599 36511TIP3 H266108 5.048 2.228 0.442 -0.3146 0.7070 -0.8924 36512TIP3 OH266109 4.704 10.968 5.098 0.1327 -0.5247 0.1829 36512TIP3 H166110 4.773 11.034 5.103 -0.3068 -0.0371 -0.0520 36512TIP3 H266111 4.623 11.016 5.118 0.0583 -1.4867 2.5020 36513TIP3 OH266112 9.462 11.300 2.819 0.0952 0.1255 0.6944 36513TIP3 H166113 9.410 11.221 2.835 0.1925 0.3807 2.4947 36513TIP3 H266114 9.531 11.271 2.759 -2.3570 -0.0908 -2.2431 36514TIP3 OH266115 6.505 5.727 3.297 -0.3373 0.9828 -0.2437 36514TIP3 H166116 6.542 5.646 3.261 -0.6836 1.1431 -0.9709 36514TIP3 H266117 6.574 5.792 3.284 0.1104 0.7265 0.7291 36515TIP3 OH266118 8.855 5.002 1.634 0.7337 -0.1511 0.2616 36515TIP3 H166119 8.853 4.908 1.654 -3.7180 -0.3405 0.0281 36515TIP3 H266120 8.902 5.041 1.708 -3.2351 -2.1091 4.3271 36516TIP3 OH266121 4.730 11.333 3.425 -0.2678 -0.4308 0.5548 36516TIP3 H166122 4.714 11.285 3.344 -1.0288 -0.0420 0.4648 36516TIP3 H266123 4.731 11.425 3.400 0.7548 -0.3642 0.7966 36517TIP3 OH266124 1.144 2.131 2.650 -0.4917 0.3464 -0.2574 36517TIP3 H166125 1.140 2.037 2.670 -0.1201 0.5587 0.8851 36517TIP3 H266126 1.061 2.166 2.682 -0.0827 0.6114 0.5596 36518TIP3 OH266127 7.571 9.190 2.266 0.1175 0.2969 -0.6205 36518TIP3 H166128 7.506 9.242 2.313 -0.2331 -1.2519 0.6770 36518TIP3 H266129 7.521 9.145 2.198 0.1569 0.4491 -0.7524 36519TIP3 OH266130 2.565 2.358 0.224 -0.3451 -0.1620 0.1554 36519TIP3 H166131 2.608 2.431 0.179 -1.2565 -0.9461 -2.1385 36519TIP3 H266132 2.566 2.383 0.316 1.1498 1.8015 -0.3179 36520TIP3 OH266133 8.331 10.031 3.805 0.3038 0.2934 -0.1538 36520TIP3 H166134 8.398 9.963 3.805 0.5720 0.3972 -3.2132 36520TIP3 H266135 8.379 10.113 3.808 0.4558 0.3733 -2.5724 36521TIP3 OH266136 2.099 3.414 12.041 0.0804 0.1850 0.7855 36521TIP3 H166137 2.044 3.414 12.120 1.1549 -1.0870 1.5675 36521TIP3 H266138 2.188 3.427 12.073 0.4446 0.5219 -0.3123 36522TIP3 OH266139 10.592 3.582 1.769 0.7198 -0.4912 -0.1551 36522TIP3 H166140 10.661 3.619 1.715 0.9999 0.2415 0.6819 36522TIP3 H266141 10.537 3.532 1.708 0.2275 1.4110 -1.3623 36523TIP3 OH266142 4.331 2.075 0.830 0.1333 0.5431 -0.2594 36523TIP3 H166143 4.388 2.016 0.781 1.0991 0.4634 0.9041 36523TIP3 H266144 4.246 2.030 0.832 0.8049 -0.7462 0.4457 36524TIP3 OH266145 2.492 1.805 3.089 -0.8648 0.6085 0.2917 36524TIP3 H166146 2.499 1.746 3.014 1.1776 2.5138 -1.1610 36524TIP3 H266147 2.450 1.884 3.054 -2.3573 0.5626 1.8566 36525TIP3 OH266148 1.400 4.092 3.338 0.3614 0.6149 0.5495 36525TIP3 H166149 1.480 4.090 3.391 1.0057 -3.7449 -0.1768 36525TIP3 H266150 1.431 4.088 3.248 -0.7669 2.3271 0.0283 36526TIP3 OH266151 6.745 6.394 4.295 -0.0524 0.3188 -0.3998 36526TIP3 H166152 6.732 6.440 4.377 -0.3082 0.4833 -0.5325 36526TIP3 H266153 6.758 6.463 4.230 0.9784 0.1798 -0.3626 36527TIP3 OH266154 3.339 11.595 4.196 0.2935 -0.0886 -0.0069 36527TIP3 H166155 3.323 11.603 4.102 -1.0344 0.9201 0.2849 36527TIP3 H266156 3.272 11.534 4.228 0.5294 -0.1699 0.3515 36528TIP3 OH266157 7.323 2.116 3.405 -0.1280 0.2241 0.1575 36528TIP3 H166158 7.365 2.034 3.430 0.6431 0.4306 -0.3895 36528TIP3 H266159 7.244 2.121 3.458 -0.2164 -0.9011 0.1466 36529TIP3 OH266160 10.968 4.535 3.861 0.4632 0.3820 -0.1096 36529TIP3 H166161 11.060 4.510 3.863 0.2945 -0.2507 1.8405 36529TIP3 H266162 10.925 4.471 3.918 -0.9698 1.4666 0.0820 36530TIP3 OH266163 2.743 6.113 4.545 -0.1535 -0.0241 -0.0547 36530TIP3 H166164 2.750 6.114 4.449 -1.6717 -1.7801 -0.2360 36530TIP3 H266165 2.827 6.149 4.575 0.0146 1.4323 -2.0130 36531TIP3 OH266166 5.692 2.650 4.540 0.2332 0.1687 0.2078 36531TIP3 H166167 5.617 2.660 4.599 -1.5364 -2.4938 -1.3822 36531TIP3 H266168 5.753 2.594 4.589 -0.2046 -0.1955 0.3354 36532TIP3 OH266169 6.895 0.031 1.006 0.2768 -0.3270 0.0442 36532TIP3 H166170 6.864 0.121 1.010 0.1337 -0.3383 -0.6340 36532TIP3 H266171 6.817 -0.021 0.986 0.5097 -0.4941 -0.4575 36533TIP3 OH266172 6.996 5.119 1.805 -0.3654 -0.3230 0.5183 36533TIP3 H166173 6.952 5.118 1.720 -1.4265 1.5924 0.9903 36533TIP3 H266174 6.985 5.209 1.837 -2.4441 -1.6131 3.9508 36534TIP3 OH266175 0.348 10.747 4.072 0.3451 -0.4287 -0.0198 36534TIP3 H166176 0.320 10.744 3.980 0.1984 -1.2280 0.0442 36534TIP3 H266177 0.429 10.696 4.073 1.1531 0.8025 0.0317 36535TIP3 OH266178 11.141 10.085 2.581 0.0197 0.0058 -0.2851 36535TIP3 H166179 11.225 10.076 2.535 -0.0515 -0.2596 -0.3637 36535TIP3 H266180 11.100 9.999 2.575 -0.9090 0.5104 -1.5007 36536TIP3 OH266181 1.608 11.178 0.302 0.1224 -0.0932 0.4469 36536TIP3 H166182 1.525 11.190 0.349 0.1739 0.0794 0.4944 36536TIP3 H266183 1.586 11.195 0.210 0.1496 0.1644 0.4865 36537TIP3 OH266184 5.225 1.927 3.950 -0.3565 0.6796 0.4118 36537TIP3 H166185 5.279 1.859 3.991 -1.1497 -0.8051 -0.8626 36537TIP3 H266186 5.285 1.972 3.891 0.1356 0.9615 1.1157 36538TIP3 OH266187 3.036 2.549 3.066 -0.3525 -0.0833 0.0827 36538TIP3 H166188 3.065 2.584 3.150 0.2787 -0.2784 -0.0466 36538TIP3 H266189 3.067 2.458 3.065 -1.0943 -0.3439 -0.0077 36539TIP3 OH266190 8.047 3.877 10.928 -0.4468 -0.4195 -0.1523 36539TIP3 H166191 7.989 3.937 10.882 0.1485 0.4991 0.2725 36539TIP3 H266192 7.990 3.833 10.991 -0.9866 -0.6926 -0.8141 36540TIP3 OH266193 5.457 10.625 9.605 -0.1431 -0.5818 0.2368 36540TIP3 H166194 5.385 10.576 9.645 1.2415 -2.6809 0.3596 36540TIP3 H266195 5.499 10.670 9.678 0.0201 -1.2333 0.5587 36541TIP3 OH266196 3.573 8.246 3.768 -0.3431 0.7573 0.0372 36541TIP3 H166197 3.496 8.279 3.813 -0.4610 2.1490 -1.1177 36541TIP3 H266198 3.647 8.286 3.813 -0.0044 -2.4745 2.7650 36542TIP3 OH266199 10.593 1.235 3.858 0.5341 0.8603 -0.6409 36542TIP3 H166200 10.613 1.241 3.952 -1.4138 1.6500 -0.2185 36542TIP3 H266201 10.658 1.174 3.824 1.1046 0.3069 1.2740 36543TIP3 OH266202 6.425 11.055 4.283 0.0312 -0.5981 -0.4387 36543TIP3 H166203 6.337 11.041 4.248 0.4384 -0.7294 -1.4281 36543TIP3 H266204 6.473 10.975 4.260 -0.2323 -1.6493 2.2657 36544TIP3 OH266205 8.307 6.376 1.079 0.2981 -1.2322 -0.4412 36544TIP3 H166206 8.312 6.350 0.987 -0.7963 -3.2001 -0.0059 36544TIP3 H266207 8.236 6.323 1.115 -0.8709 1.1304 1.0350 36545TIP3 OH266208 11.587 4.577 13.093 0.1415 -0.2720 0.6173 36545TIP3 H166209 11.576 4.494 13.139 -0.9156 0.7584 2.3620 36545TIP3 H266210 11.502 4.621 13.104 1.3536 1.9753 1.7898 36546TIP3 OH266211 5.802 2.355 4.099 0.5509 0.2706 -0.2017 36546TIP3 H166212 5.762 2.354 4.186 0.5421 -0.4616 -0.2071 36546TIP3 H266213 5.729 2.351 4.038 0.6032 -0.7710 -0.2154 36547TIP3 OH266214 3.179 1.374 4.705 0.6532 0.1900 -0.0635 36547TIP3 H166215 3.160 1.402 4.794 0.5919 1.6629 -0.5107 36547TIP3 H266216 3.169 1.453 4.652 1.1633 -0.5458 -1.3128 36548TIP3 OH266217 1.012 0.381 3.460 0.4373 -0.6130 -0.6277 36548TIP3 H166218 1.069 0.344 3.529 0.8068 -0.0723 -0.6352 36548TIP3 H266219 1.072 0.397 3.387 -0.0997 -1.9925 -1.4136 36549TIP3 OH266220 9.899 9.478 12.988 0.2371 0.2988 0.2995 36549TIP3 H166221 9.817 9.513 13.023 0.6595 0.7170 0.8971 36549TIP3 H266222 9.908 9.393 13.030 1.0795 1.0775 1.7991 36550TIP3 OH266223 3.119 3.070 2.463 -0.2469 -0.2820 0.4951 36550TIP3 H166224 3.214 3.066 2.458 -0.2318 -0.4332 0.9527 36550TIP3 H266225 3.091 3.070 2.371 0.1713 -0.6553 0.3643 36551TIP3 OH266226 8.334 11.468 2.214 0.5486 -0.1241 0.3343 36551TIP3 H166227 8.335 11.533 2.144 0.9449 -0.7710 -0.2784 36551TIP3 H266228 8.345 11.384 2.169 0.0862 -0.6165 1.1111 36552TIP3 OH266229 5.666 5.093 1.578 -0.1991 -0.2464 0.2110 36552TIP3 H166230 5.646 5.105 1.671 -1.0257 0.6426 -0.0605 36552TIP3 H266231 5.587 5.125 1.533 -0.1548 -1.4637 -0.7702 36553TIP3 OH266232 8.020 1.997 0.492 -0.0341 -0.5072 -0.0573 36553TIP3 H166233 7.974 1.939 0.431 -1.6499 0.1805 0.4506 36553TIP3 H266234 7.984 1.974 0.578 -1.1340 1.5625 0.1066 36554TIP3 OH266235 8.435 8.024 9.239 0.2946 -0.5117 -0.2839 36554TIP3 H166236 8.474 7.997 9.322 -2.5075 0.3886 1.4895 36554TIP3 H266237 8.481 8.105 9.217 1.6971 -1.2339 -0.1220 36555TIP3 OH266238 10.061 9.475 0.609 0.0595 0.1793 0.2177 36555TIP3 H166239 10.043 9.418 0.534 -0.0587 1.4515 -0.7639 36555TIP3 H266240 10.130 9.429 0.658 0.6101 -0.3797 -1.0239 36556TIP3 OH266241 3.113 5.650 5.489 0.2992 -0.0654 0.2801 36556TIP3 H166242 3.049 5.640 5.560 0.5933 -1.1424 0.4238 36556TIP3 H266243 3.182 5.588 5.512 0.4707 -0.3175 -0.8738 36557TIP3 OH266244 8.003 6.738 3.142 -0.1590 0.2331 -0.4731 36557TIP3 H166245 7.977 6.796 3.071 -0.7213 0.2690 -0.2444 36557TIP3 H266246 7.924 6.686 3.160 -0.7720 1.7957 1.6638 36558TIP3 OH266247 5.632 10.686 4.591 0.1132 -0.2185 0.3226 36558TIP3 H166248 5.728 10.681 4.591 0.2185 1.2298 -1.0258 36558TIP3 H266249 5.608 10.681 4.683 1.5492 0.4954 0.7607 36559TIP3 OH266250 11.183 10.681 11.313 -0.2950 0.1056 -0.0578 36559TIP3 H166251 11.197 10.597 11.358 -2.4203 -0.7121 -0.8221 36559TIP3 H266252 11.097 10.672 11.272 -0.5473 2.6551 -0.2116 36560TIP3 OH266253 9.436 7.306 11.907 -0.6921 0.4517 -0.1742 36560TIP3 H166254 9.527 7.278 11.923 -0.9486 -1.4096 -1.5260 36560TIP3 H266255 9.393 7.298 11.992 -0.1701 -1.2544 -0.0198 36561TIP3 OH266256 7.262 5.017 10.266 0.2428 0.0653 -0.5030 36561TIP3 H166257 7.172 5.006 10.297 0.8611 1.3831 1.9766 36561TIP3 H266258 7.312 4.952 10.316 0.7997 -0.2255 -1.4112 36562TIP3 OH266259 7.241 3.045 10.851 0.6719 0.3159 0.4696 36562TIP3 H166260 7.148 3.060 10.839 1.0898 2.3399 -0.7583 36562TIP3 H266261 7.266 3.103 10.923 0.8399 -0.9453 1.4648 36563TIP3 OH266262 7.113 4.087 0.864 -0.0670 0.4844 -0.0850 36563TIP3 H166263 7.070 4.071 0.948 -1.3601 -0.1751 -0.8390 36563TIP3 H266264 7.205 4.065 0.880 -0.2085 0.7369 1.2418 36564TIP3 OH266265 4.476 8.713 10.954 0.2920 -0.2245 -0.0924 36564TIP3 H166266 4.491 8.689 10.863 -0.6262 1.1310 -0.6424 36564TIP3 H266267 4.413 8.648 10.986 0.6656 -0.7426 -0.3926 36565TIP3 OH266268 2.758 3.395 13.518 0.0418 0.2224 0.3150 36565TIP3 H166269 2.725 3.475 13.558 0.0926 1.3167 -1.7278 36565TIP3 H266270 2.836 3.373 13.570 -0.8938 0.5478 1.9082 36566TIP3 OH266271 4.942 2.566 3.670 0.1339 -0.2060 -0.3091 36566TIP3 H166272 4.945 2.473 3.647 -0.2050 0.2735 -2.5167 36566TIP3 H266273 5.033 2.587 3.694 0.4595 -0.8433 -0.9454 36567TIP3 OH266274 2.765 8.927 1.865 -0.0744 0.9348 0.2790 36567TIP3 H166275 2.752 8.898 1.955 1.7302 -2.0502 -0.2885 36567TIP3 H266276 2.848 8.973 1.866 -0.7845 2.2519 0.3664 36568TIP3 OH266277 4.026 6.937 1.948 -0.1238 -0.1126 0.0403 36568TIP3 H166278 3.959 6.972 2.007 2.0742 0.3865 2.4437 36568TIP3 H266279 4.094 6.904 2.007 1.1313 -1.9059 -2.2587 36569TIP3 OH266280 10.023 10.546 0.317 0.1356 -0.1743 0.4814 36569TIP3 H166281 10.099 10.539 0.375 -0.2221 1.8463 1.2467 36569TIP3 H266282 10.037 10.627 0.269 -0.7974 -0.5728 -0.4906 36570TIP3 OH266283 1.816 10.809 3.825 0.7591 0.3188 0.0979 36570TIP3 H166284 1.908 10.809 3.798 0.1801 0.8854 -2.0733 36570TIP3 H266285 1.807 10.890 3.876 1.2750 0.7687 -0.4989 36571TIP3 OH266286 6.762 5.447 10.973 -0.4137 -0.1488 0.3025 36571TIP3 H166287 6.763 5.466 10.880 -0.8129 0.0226 0.3302 36571TIP3 H266288 6.669 5.439 10.995 -0.3312 -0.0094 0.7172 36572TIP3 OH266289 2.895 4.083 12.572 -0.0533 -0.0829 0.9847 36572TIP3 H166290 2.824 4.143 12.552 -0.0179 -0.2253 0.4298 36572TIP3 H266291 2.851 4.004 12.604 -0.1200 0.0427 1.2045 36573TIP3 OH266292 5.770 0.365 0.247 0.1833 -0.0791 0.0419 36573TIP3 H166293 5.814 0.303 0.188 -0.3185 -0.1334 -0.2742 36573TIP3 H266294 5.822 0.361 0.327 0.1179 -0.9705 0.0507 36574TIP3 OH266295 7.992 9.389 1.211 0.3265 0.4984 -0.0419 36574TIP3 H166296 8.051 9.396 1.136 -0.3999 1.7396 -0.5366 36574TIP3 H266297 8.022 9.457 1.271 -0.5846 1.1753 -0.3159 36575TIP3 OH266298 1.659 8.432 3.358 0.0840 -0.2835 0.2898 36575TIP3 H166299 1.633 8.501 3.298 -1.4943 0.6127 1.9033 36575TIP3 H266300 1.586 8.370 3.356 -0.1797 -0.0451 1.5114 36576TIP3 OH266301 0.921 1.156 3.239 -0.7831 -0.1054 0.1526 36576TIP3 H166302 0.879 1.138 3.323 -1.8278 1.6741 0.0671 36576TIP3 H266303 0.942 1.249 3.242 -0.2958 -0.1373 -1.3433 36577TIP3 OH266304 3.829 5.386 12.369 -0.0386 -0.1923 0.0948 36577TIP3 H166305 3.740 5.352 12.384 0.4054 -0.8214 1.4533 36577TIP3 H266306 3.886 5.326 12.416 1.0640 0.5793 -0.2242 36578TIP3 OH266307 4.604 0.903 8.819 -0.0163 0.0899 0.0324 36578TIP3 H166308 4.600 0.992 8.782 2.2267 0.0768 -0.3875 36578TIP3 H266309 4.686 0.867 8.785 -1.9183 -3.0545 -1.7299 36579TIP3 OH266310 9.999 9.726 12.592 -0.1957 0.0954 0.4550 36579TIP3 H166311 9.958 9.650 12.551 -0.2397 0.0548 0.5714 36579TIP3 H266312 9.943 9.745 12.667 0.7568 -0.8272 1.4393 36580TIP3 OH266313 1.851 9.758 3.379 -0.9423 0.1807 -0.0195 36580TIP3 H166314 1.901 9.825 3.427 -1.8229 0.3301 0.7161 36580TIP3 H266315 1.913 9.724 3.315 0.1269 0.3391 0.8879 36581TIP3 OH266316 4.764 4.892 4.732 -0.4384 -0.3578 -0.4965 36581TIP3 H166317 4.776 4.923 4.822 -0.6886 -2.2951 0.2376 36581TIP3 H266318 4.748 4.798 4.740 0.4147 -0.7449 -2.6384 36582TIP3 OH266319 7.999 9.656 4.182 0.2601 0.4168 0.2490 36582TIP3 H166320 8.051 9.670 4.261 -0.8162 -0.8648 1.2317 36582TIP3 H266321 8.059 9.673 4.110 1.7325 0.0200 1.3490 36583TIP3 OH266322 5.088 6.061 4.178 0.9872 -0.1483 0.0019 36583TIP3 H166323 5.112 6.103 4.095 0.8430 0.9383 0.4878 36583TIP3 H266324 5.167 6.070 4.232 0.7803 -0.0332 0.2861 36584TIP3 OH266325 10.571 4.829 2.321 0.3356 -0.0794 -0.3751 36584TIP3 H166326 10.524 4.746 2.328 -0.0743 0.1341 -0.5993 36584TIP3 H266327 10.641 4.822 2.386 -1.0764 0.3105 1.2670 36585TIP3 OH266328 5.141 4.812 13.089 0.2825 0.4070 0.3298 36585TIP3 H166329 5.167 4.805 13.181 -0.9705 0.6751 0.7184 36585TIP3 H266330 5.211 4.767 13.042 0.0733 -1.3091 1.5416 36586TIP3 OH266331 6.508 8.528 3.608 0.5546 0.3932 0.5955 36586TIP3 H166332 6.560 8.472 3.664 1.0476 -0.9457 -1.1065 36586TIP3 H266333 6.417 8.511 3.633 0.7380 -0.6732 0.5538 36587TIP3 OH266334 0.779 0.048 8.492 -0.2270 0.0698 0.3154 36587TIP3 H166335 0.731 -0.031 8.516 0.0540 -0.2534 -0.1616 36587TIP3 H266336 0.856 0.048 8.549 0.3231 -0.5766 -0.3874 36588TIP3 OH266337 6.894 5.837 3.009 0.0355 0.4468 -0.5034 36588TIP3 H166338 6.844 5.851 2.929 -0.0440 0.0512 -0.5242 36588TIP3 H266339 6.828 5.811 3.074 -0.0661 1.8840 -0.0050 36589TIP3 OH266340 5.574 8.215 2.478 -0.1239 0.1272 -0.0619 36589TIP3 H166341 5.588 8.272 2.402 3.6285 -1.2872 -0.6621 36589TIP3 H266342 5.590 8.271 2.553 -1.9978 1.0763 -0.2968 36590TIP3 OH266343 5.384 2.417 2.532 0.2153 -0.4853 -0.3728 36590TIP3 H166344 5.369 2.338 2.585 0.5110 1.6734 3.2852 36590TIP3 H266345 5.476 2.439 2.548 -0.2555 1.3916 -0.0496 36591TIP3 OH266346 11.605 4.056 0.932 0.7863 0.0823 0.4288 36591TIP3 H166347 11.584 4.016 0.847 0.3317 0.9387 0.1235 36591TIP3 H266348 11.583 3.989 0.996 0.9986 -0.5247 -0.1267 36592TIP3 OH266349 5.985 10.734 4.164 0.6203 -0.2329 0.2101 36592TIP3 H166350 6.055 10.702 4.220 1.1520 -0.3763 -0.5174 36592TIP3 H266351 5.914 10.757 4.224 0.3973 -2.2830 0.8339 36593TIP3 OH266352 0.188 4.115 13.089 -0.0659 -0.2375 -0.1990 36593TIP3 H166353 0.224 4.068 13.164 0.3442 -0.4373 -0.5160 36593TIP3 H266354 0.096 4.126 13.110 0.0380 -0.3194 0.3207 36594TIP3 OH266355 1.423 8.067 1.610 0.0115 -0.3869 0.1481 36594TIP3 H166356 1.381 8.058 1.524 1.2623 -0.8825 -0.4338 36594TIP3 H266357 1.499 8.009 1.605 1.6015 1.5660 0.6337 36595TIP3 OH266358 7.407 4.549 3.019 0.0200 0.1841 -0.2357 36595TIP3 H166359 7.448 4.632 2.993 0.2332 0.1238 -0.0945 36595TIP3 H266360 7.432 4.488 2.950 1.0184 -0.1055 0.3633 36596TIP3 OH266361 6.807 10.752 4.878 -0.1974 -0.2441 0.6133 36596TIP3 H166362 6.811 10.661 4.907 0.8126 -0.9006 -1.4051 36596TIP3 H266363 6.888 10.765 4.828 -1.4142 1.0162 -1.1523 36597TIP3 OH266364 5.152 10.058 2.547 0.6742 0.3470 0.0049 36597TIP3 H166365 5.236 10.015 2.566 0.5506 0.0903 -0.0201 36597TIP3 H266366 5.134 10.036 2.455 -0.6816 -1.8139 0.7014 36598TIP3 OH266367 3.411 3.879 4.358 -0.0652 -0.3863 -0.3641 36598TIP3 H166368 3.463 3.810 4.400 1.2245 0.6508 -0.1707 36598TIP3 H266369 3.346 3.903 4.424 0.5338 -0.3025 0.2096 36599TIP3 OH266370 9.343 7.791 3.442 -0.7867 0.3752 -0.4508 36599TIP3 H166371 9.273 7.768 3.504 -0.6398 -1.1361 -0.8143 36599TIP3 H266372 9.399 7.852 3.491 -0.8533 -0.5293 0.8071 36600TIP3 OH266373 7.984 1.083 9.698 -0.1715 0.5553 -0.0389 36600TIP3 H166374 7.941 1.074 9.613 -0.6444 -0.1305 0.2628 36600TIP3 H266375 8.044 1.157 9.687 1.9909 -1.3303 -1.8658 36601TIP3 OH266376 2.721 1.689 11.909 0.2982 0.0120 -0.1251 36601TIP3 H166377 2.717 1.735 11.992 1.4135 1.2885 -0.7500 36601TIP3 H266378 2.630 1.690 11.877 0.0756 0.5743 0.5083 36602TIP3 OH266379 7.804 11.586 4.128 -0.2817 0.5093 0.3457 36602TIP3 H166380 7.804 11.492 4.146 1.8307 0.1921 -0.9140 36602TIP3 H266381 7.771 11.593 4.038 -1.5021 1.1149 0.8210 36603TIP3 OH266382 4.022 6.612 2.901 0.9644 -0.4639 0.4783 36603TIP3 H166383 4.077 6.677 2.857 0.2007 0.3084 0.6158 36603TIP3 H266384 4.053 6.528 2.869 -0.0356 0.0871 -2.1485 36604TIP3 OH266385 7.477 3.602 10.299 -0.2379 0.3347 0.0048 36604TIP3 H166386 7.492 3.668 10.231 -1.7769 -0.6625 -1.3794 36604TIP3 H266387 7.552 3.543 10.293 -1.0809 -0.6131 -1.9393 36605TIP3 OH266388 8.008 8.441 4.625 -0.1750 -0.1759 -0.0229 36605TIP3 H166389 7.971 8.390 4.698 -0.6514 1.6801 1.0916 36605TIP3 H266390 7.977 8.395 4.547 -2.5621 -0.3135 0.8953 36606TIP3 OH266391 2.899 1.912 13.377 0.2757 -0.1378 0.7490 36606TIP3 H166392 2.893 1.998 13.335 0.2107 0.5253 2.0547 36606TIP3 H266393 2.903 1.850 13.304 -2.3625 0.7560 -0.2945 36607TIP3 OH266394 1.930 6.411 9.746 -0.1720 -0.0693 0.5485 36607TIP3 H166395 1.978 6.450 9.673 -3.7848 0.6407 -1.7039 36607TIP3 H266396 1.891 6.485 9.792 1.5076 -0.5546 2.9103 36608TIP3 OH266397 2.452 0.188 9.936 -0.1233 0.4058 0.6705 36608TIP3 H166398 2.357 0.178 9.936 -0.1777 0.8375 -0.4315 36608TIP3 H266399 2.470 0.244 10.011 -0.8901 1.5826 -0.0073 36609TIP3 OH266400 9.030 5.189 0.213 -0.7328 -0.1051 -0.7660 36609TIP3 H166401 9.028 5.276 0.175 0.1339 0.3393 0.1563 36609TIP3 H266402 9.033 5.203 0.308 3.5116 -0.9113 -0.5655 36610TIP3 OH266403 7.605 9.090 5.033 -0.3274 -0.0188 0.0014 36610TIP3 H166404 7.631 9.178 5.061 0.9647 -0.4435 0.2261 36610TIP3 H266405 7.574 9.048 5.113 0.4819 -0.2408 0.2100 36611TIP3 OH266406 4.258 11.023 1.799 0.1667 0.3555 -0.3639 36611TIP3 H166407 4.288 10.939 1.765 -0.1363 -1.0452 2.5163 36611TIP3 H266408 4.162 11.018 1.794 0.1183 0.1631 0.4861 36612TIP3 OH266409 3.115 3.895 2.282 0.2684 -0.6230 -0.0706 36612TIP3 H166410 3.097 3.801 2.288 0.4205 -0.6534 -0.0845 36612TIP3 H266411 3.209 3.902 2.293 0.2258 -0.4483 0.1959 36613TIP3 OH266412 1.046 6.024 2.319 -0.2642 -0.2088 -0.1174 36613TIP3 H166413 0.991 5.956 2.281 -0.3929 -1.2586 1.8125 36613TIP3 H266414 0.986 6.080 2.368 0.0988 -0.0406 0.1480 36614TIP3 OH266415 9.450 10.487 2.491 -0.5398 0.1245 -0.0297 36614TIP3 H166416 9.526 10.542 2.472 0.0275 -1.0241 -1.2684 36614TIP3 H266417 9.417 10.463 2.404 -1.2405 -0.8456 0.4972 36615TIP3 OH266418 7.707 6.237 2.206 -0.6191 0.1451 -0.0885 36615TIP3 H166419 7.710 6.308 2.142 -1.4522 -1.0076 -1.4743 36615TIP3 H266420 7.760 6.167 2.167 0.6211 0.1307 1.4790 36616TIP3 OH266421 2.370 5.072 1.999 -0.1605 -0.8035 0.2255 36616TIP3 H166422 2.351 5.163 2.021 -0.0407 -0.3435 -1.4426 36616TIP3 H266423 2.329 5.021 2.070 0.1030 0.5371 1.3960 36617TIP3 OH266424 5.979 2.329 2.836 0.0521 -0.0075 0.1041 36617TIP3 H166425 6.017 2.328 2.924 2.1112 -0.7190 -0.7496 36617TIP3 H266426 6.033 2.391 2.788 0.8242 -1.7566 -1.4014 36618TIP3 OH266427 7.126 3.423 11.723 -0.2272 0.2059 -0.7253 36618TIP3 H166428 7.157 3.342 11.763 0.6061 1.5122 1.4896 36618TIP3 H266429 7.040 3.402 11.688 -0.0816 -1.6007 -0.0919 36619TIP3 OH266430 6.069 4.496 0.446 -0.0342 0.0576 -0.6706 36619TIP3 H166431 6.063 4.531 0.357 0.0312 -0.3130 -0.8246 36619TIP3 H266432 6.150 4.532 0.481 0.7775 -1.0629 -1.3351 36620TIP3 OH266433 9.280 1.006 2.031 0.3375 -0.0307 -0.1378 36620TIP3 H166434 9.198 1.027 2.075 0.0959 -0.9114 -0.1663 36620TIP3 H266435 9.263 0.924 1.986 0.3813 1.1052 -2.3793 36621TIP3 OH266436 1.281 8.213 3.749 -0.1576 -0.2297 0.1027 36621TIP3 H166437 1.285 8.138 3.689 -1.6651 -0.2616 0.0152 36621TIP3 H266438 1.257 8.174 3.833 0.9769 -0.0591 0.5245 36622TIP3 OH266439 3.245 8.118 2.969 0.7305 0.2685 -0.0715 36622TIP3 H166440 3.231 8.024 2.977 0.6342 0.3324 0.5697 36622TIP3 H266441 3.260 8.148 3.059 0.0167 0.9799 -0.1787 36623TIP3 OH266442 5.445 6.673 9.090 0.6792 0.0328 0.1415 36623TIP3 H166443 5.432 6.716 9.174 -1.2667 -0.3626 0.0821 36623TIP3 H266444 5.382 6.715 9.032 -0.3507 -1.9516 -0.2490 36624TIP3 OH266445 4.908 11.594 2.823 -0.3063 0.1606 -0.4720 36624TIP3 H166446 4.966 11.671 2.825 -0.9137 0.6373 2.0356 36624TIP3 H266447 4.911 11.559 2.912 -2.5499 -0.8029 -0.7062 36625TIP3 OH266448 4.891 1.140 0.186 0.5642 0.2527 0.3781 36625TIP3 H166449 4.986 1.140 0.199 0.5502 1.0162 0.5281 36625TIP3 H266450 4.880 1.127 0.092 0.7764 -0.9310 0.4957 36626TIP3 OH266451 4.973 9.836 2.602 0.0159 -0.4228 -0.3328 36626TIP3 H166452 4.994 9.801 2.515 -0.0047 0.2824 -0.6248 36626TIP3 H266453 4.901 9.897 2.586 0.3868 0.1348 0.0937 36627TIP3 OH266454 5.946 10.777 2.514 0.1099 -0.6653 -0.0007 36627TIP3 H166455 6.040 10.760 2.514 0.4200 0.5193 -2.6742 36627TIP3 H266456 5.908 10.703 2.468 -0.2691 -1.0056 0.8367 36628TIP3 OH266457 7.836 4.195 1.877 0.0003 0.0431 -0.2705 36628TIP3 H166458 7.838 4.273 1.932 -0.0387 -0.4575 0.4524 36628TIP3 H266459 7.806 4.227 1.792 -0.7163 0.6928 0.2107 36629TIP3 OH266460 9.887 4.205 3.656 -0.4903 -0.3312 0.5930 36629TIP3 H166461 9.978 4.175 3.652 -0.3846 -0.2279 1.7186 36629TIP3 H266462 9.843 4.156 3.587 1.1620 2.5590 -2.8472 36630TIP3 OH266463 5.526 1.193 0.909 0.4190 0.7240 -0.1078 36630TIP3 H166464 5.507 1.104 0.877 0.2289 0.7004 0.0672 36630TIP3 H266465 5.442 1.239 0.903 0.1196 0.4168 1.3247 36631TIP3 OH266466 5.591 10.888 2.619 0.3930 -0.2672 -0.2904 36631TIP3 H166467 5.617 10.970 2.578 -0.5294 0.5359 0.6759 36631TIP3 H266468 5.525 10.852 2.560 0.2980 0.0268 -0.3653 36632TIP3 OH266469 7.879 5.392 4.030 -0.1879 -0.1410 0.0575 36632TIP3 H166470 7.916 5.436 3.954 -0.1802 -0.8735 -0.3645 36632TIP3 H266471 7.846 5.309 3.997 -0.1154 -0.5022 0.8655 36633TIP3 OH266472 2.722 7.037 11.004 -0.0616 0.1066 0.7599 36633TIP3 H166473 2.688 7.121 10.973 -1.1851 -0.9302 -0.9133 36633TIP3 H266474 2.783 7.009 10.936 -0.1195 -0.7026 1.0298 36634TIP3 OH266475 2.540 5.921 13.007 0.2568 -0.6092 0.6361 36634TIP3 H166476 2.608 5.974 12.965 -0.1863 -0.9199 -0.5287 36634TIP3 H266477 2.467 5.981 13.021 0.4325 -0.4877 1.0441 36635TIP3 OH266478 3.597 1.641 2.721 0.0664 0.5934 0.4369 36635TIP3 H166479 3.577 1.695 2.798 1.2403 0.3512 0.9382 36635TIP3 H266480 3.648 1.699 2.664 -0.3741 0.6146 0.0530 36636TIP3 OH266481 2.034 6.153 2.864 -0.1021 -0.0088 -0.1064 36636TIP3 H166482 2.077 6.147 2.778 -1.3218 0.2878 -0.7665 36636TIP3 H266483 1.995 6.241 2.865 -0.0295 0.0221 0.7980 36637TIP3 OH266484 0.776 1.984 4.186 -0.2016 -0.1786 -0.1870 36637TIP3 H166485 0.863 2.024 4.179 0.1573 -0.2814 2.5510 36637TIP3 H266486 0.721 2.052 4.225 -0.5167 -1.1004 1.0460 36638TIP3 OH266487 6.531 2.755 1.755 -0.1100 0.6191 0.7628 36638TIP3 H166488 6.446 2.799 1.745 0.0120 0.7731 0.3948 36638TIP3 H266489 6.531 2.723 1.846 -0.7118 0.3026 0.6541 36639TIP3 OH266490 3.232 4.916 0.418 -0.1227 0.2995 -0.1971 36639TIP3 H166491 3.139 4.917 0.442 -0.8353 -0.3172 -2.6719 36639TIP3 H266492 3.253 5.008 0.402 -0.3645 0.4160 0.1295 36640TIP3 OH266493 0.778 3.518 4.786 0.1195 -0.4709 0.5543 36640TIP3 H166494 0.819 3.526 4.872 -0.3404 -0.6276 0.7895 36640TIP3 H266495 0.698 3.570 4.792 0.2531 -0.1963 0.1074 36641TIP3 OH266496 8.494 1.359 2.494 0.0242 -0.3582 0.2591 36641TIP3 H166497 8.577 1.404 2.480 -0.8503 0.8271 -1.5097 36641TIP3 H266498 8.516 1.266 2.488 1.5591 -0.1865 2.1689 36642TIP3 OH266499 5.850 11.301 2.670 0.4557 0.6979 -0.2779 36642TIP3 H166500 5.910 11.374 2.685 0.1526 1.0350 -0.6865 36642TIP3 H266501 5.907 11.226 2.651 0.7465 1.2083 -1.5343 36643TIP3 OH266502 2.748 3.016 2.765 -0.0577 0.4708 -0.7120 36643TIP3 H166503 2.742 3.077 2.839 -0.7434 -0.3283 -0.1002 36643TIP3 H266504 2.658 2.992 2.747 0.2548 -1.0359 -0.3812 36644TIP3 OH266505 5.511 5.189 4.241 -0.3426 0.2026 -0.1368 36644TIP3 H166506 5.436 5.181 4.301 0.8787 0.0967 1.4208 36644TIP3 H266507 5.497 5.120 4.176 -0.5655 -1.1684 1.3071 36645TIP3 OH266508 4.376 4.561 0.085 -0.0138 0.1068 0.0788 36645TIP3 H166509 4.360 4.568 0.179 -0.9651 -0.3425 -0.0313 36645TIP3 H266510 4.417 4.644 0.060 -0.0536 0.3542 0.8290 36646TIP3 OH266511 3.842 9.020 3.565 0.0512 -0.0384 0.6534 36646TIP3 H166512 3.844 9.081 3.492 -0.1258 1.0054 1.5017 36646TIP3 H266513 3.824 9.074 3.642 0.3447 -1.0927 1.4942 36647TIP3 OH266514 1.653 3.140 3.834 0.5048 0.4991 -1.0059 36647TIP3 H166515 1.692 3.226 3.823 2.6842 -0.3788 -0.6730 36647TIP3 H266516 1.669 3.118 3.926 -1.5378 0.4018 -0.6293 36648TIP3 OH266517 7.319 10.828 2.409 -0.6558 0.1757 0.0330 36648TIP3 H166518 7.393 10.887 2.422 2.3177 -3.2136 0.0874 36648TIP3 H266519 7.292 10.802 2.497 -1.6849 1.0216 -0.0046 36649TIP3 OH266520 10.053 10.871 2.921 0.1868 -0.1415 -0.1177 36649TIP3 H166521 10.040 10.786 2.962 0.7724 -1.2295 -2.0736 36649TIP3 H266522 9.970 10.889 2.877 -0.1556 0.6398 0.7973 36650TIP3 OH266523 4.517 1.714 4.095 -0.3689 0.0630 -0.2366 36650TIP3 H166524 4.428 1.735 4.066 -1.5446 -0.6216 2.5344 36650TIP3 H266525 4.530 1.623 4.069 -1.0814 -0.2928 0.6073 36651TIP3 OH266526 8.698 10.235 1.909 0.0168 -0.1682 0.0512 36651TIP3 H166527 8.713 10.252 1.815 -0.8814 0.4828 0.0133 36651TIP3 H266528 8.772 10.181 1.935 1.2335 1.0895 -0.6267 36652TIP3 OH266529 5.847 8.333 0.646 0.0224 0.8021 -0.7793 36652TIP3 H166530 5.797 8.332 0.565 -0.6969 -2.0416 -0.4116 36652TIP3 H266531 5.878 8.243 0.656 1.8262 1.5520 1.0775 36653TIP3 OH266532 1.073 5.222 2.045 -0.1609 -0.0739 0.5478 36653TIP3 H166533 1.054 5.138 2.003 -1.4312 0.7309 -0.6048 36653TIP3 H266534 1.004 5.280 2.013 1.1951 1.6416 0.6125 36654TIP3 OH266535 8.502 10.473 11.102 -0.0764 0.2823 0.4526 36654TIP3 H166536 8.483 10.536 11.171 -1.2495 -0.2677 0.6751 36654TIP3 H266537 8.468 10.514 11.022 0.3610 0.4921 0.3759 36655TIP3 OH266538 5.290 6.277 1.551 -0.3556 -0.4251 -0.0745 36655TIP3 H166539 5.321 6.325 1.627 -0.2887 1.7248 -1.3777 36655TIP3 H266540 5.219 6.222 1.584 -1.4399 1.6731 1.2949 36656TIP3 OH266541 5.900 9.179 1.511 -0.2326 0.5696 -0.5224 36656TIP3 H166542 5.904 9.099 1.459 -2.1124 0.3311 -0.3806 36656TIP3 H266543 5.963 9.238 1.470 1.5228 -1.1156 -0.3517 36657TIP3 OH266544 5.834 7.193 5.208 -0.2130 0.1969 -0.3300 36657TIP3 H166545 5.816 7.126 5.143 0.3989 -0.7137 0.4146 36657TIP3 H266546 5.748 7.214 5.245 -0.1437 -2.3890 1.5330 36658TIP3 OH266547 10.679 4.885 2.589 0.6625 -0.0525 0.1054 36658TIP3 H166548 10.681 4.901 2.684 1.2039 -1.7340 0.4078 36658TIP3 H266549 10.770 4.862 2.567 0.1499 -1.7127 -0.4113 36659TIP3 OH266550 2.618 6.412 2.178 0.2689 -0.2666 0.1932 36659TIP3 H166551 2.541 6.451 2.220 0.1122 -0.4994 0.1210 36659TIP3 H266552 2.633 6.467 2.100 0.0334 -0.3640 0.0784 36660TIP3 OH266553 8.741 3.891 3.149 0.5323 -0.8969 -0.3331 36660TIP3 H166554 8.665 3.833 3.135 2.0836 -2.6763 -1.9562 36660TIP3 H266555 8.709 3.978 3.127 -1.0723 -1.5921 -0.9102 36661TIP3 OH266556 3.004 10.961 3.750 0.4009 0.5116 0.5362 36661TIP3 H166557 3.038 10.963 3.660 -1.0097 2.3553 -0.0096 36661TIP3 H266558 2.996 11.053 3.775 -0.0646 0.0375 2.2369 36662TIP3 OH266559 11.047 2.704 4.337 0.0315 0.8255 -0.0766 36662TIP3 H166560 11.137 2.675 4.324 -0.0358 0.4759 0.2096 36662TIP3 H266561 11.045 2.794 4.305 0.9051 1.4663 1.5705 36663TIP3 OH266562 6.509 2.158 0.498 0.7264 -0.0994 -0.5414 36663TIP3 H166563 6.477 2.067 0.495 1.2747 -0.4215 1.7601 36663TIP3 H266564 6.540 2.175 0.409 1.1806 -2.3780 -0.8839 36664TIP3 OH266565 1.959 10.417 3.332 -0.0485 -0.2014 -0.0491 36664TIP3 H166566 1.887 10.373 3.377 0.5342 -1.1972 -0.0565 36664TIP3 H266567 1.976 10.495 3.384 -0.9598 -0.0787 0.0892 36665TIP3 OH266568 3.507 2.464 3.597 0.0502 -0.3420 0.0231 36665TIP3 H166569 3.455 2.463 3.517 -0.0514 0.6590 0.0687 36665TIP3 H266570 3.596 2.448 3.568 -0.1997 -1.6059 -0.1035 36666TIP3 OH266571 1.005 10.350 2.356 0.5818 0.1962 0.5631 36666TIP3 H166572 0.914 10.319 2.364 0.6520 -0.0167 0.5630 36666TIP3 H266573 1.006 10.400 2.275 0.3462 0.6270 0.8225 36667TIP3 OH266574 3.679 3.051 2.939 -0.3051 0.6776 -0.0119 36667TIP3 H166575 3.633 2.974 2.905 0.0563 0.1848 0.6030 36667TIP3 H266576 3.678 3.113 2.866 0.1557 -0.2355 -0.8217 36668TIP3 OH266577 9.722 4.301 3.261 0.2251 0.0468 0.0806 36668TIP3 H166578 9.633 4.316 3.229 -0.0958 -0.9536 0.4894 36668TIP3 H266579 9.711 4.250 3.341 0.9017 3.4618 2.6250 36669TIP3 OH266580 7.065 2.793 3.550 0.4598 0.0048 -0.2849 36669TIP3 H166581 6.978 2.788 3.590 -0.1783 0.1724 -1.5795 36669TIP3 H266582 7.061 2.731 3.477 1.4395 0.0108 -0.3544 36670TIP3 OH266583 0.802 3.669 0.824 -0.4167 -0.6392 -0.0474 36670TIP3 H166584 0.834 3.591 0.779 -2.2193 -0.3228 -2.0782 36670TIP3 H266585 0.709 3.651 0.841 -1.0158 1.2102 -1.0598 36671TIP3 OH266586 1.409 3.935 1.472 0.4251 0.4788 0.1551 36671TIP3 H166587 1.410 3.997 1.399 2.3357 -0.4615 -0.6859 36671TIP3 H266588 1.499 3.903 1.478 -0.3063 -1.5769 1.1185 36672TIP3 OH266589 2.231 9.592 1.557 -0.2670 -0.2783 -0.3465 36672TIP3 H166590 2.234 9.518 1.617 -1.4181 -1.5687 -1.8021 36672TIP3 H266591 2.169 9.653 1.597 -2.0706 -1.7207 -0.8087 36673TIP3 OH266592 2.881 0.641 3.337 0.6573 -0.1262 -0.4253 36673TIP3 H166593 2.831 0.561 3.318 0.6557 0.1904 -1.9357 36673TIP3 H266594 2.915 0.667 3.251 -1.9985 3.2852 -0.6644 36674TIP3 OH266595 8.256 3.413 2.997 -0.3491 -0.0174 -0.6050 36674TIP3 H166596 8.311 3.489 2.977 -0.5574 0.0636 -0.8702 36674TIP3 H266597 8.178 3.424 2.943 -1.4965 0.8529 1.1074 36675TIP3 OH266598 5.127 7.589 0.478 0.2419 0.5513 -0.4607 36675TIP3 H166599 5.098 7.662 0.423 -0.3928 1.8201 1.4317 36675TIP3 H266600 5.171 7.632 0.551 0.7687 -1.0481 0.1843 36676TIP3 OH266601 3.416 8.738 2.792 0.8966 0.1784 0.6304 36676TIP3 H166602 3.384 8.813 2.741 3.1414 0.0240 -1.1911 36676TIP3 H266603 3.367 8.742 2.874 -1.8242 1.3489 -0.9131 36677TIP3 OH266604 5.113 0.209 13.273 0.5133 -0.3832 0.2348 36677TIP3 H166605 5.179 0.268 13.238 0.1404 0.0136 0.1796 36677TIP3 H266606 5.114 0.133 13.215 0.0122 0.1936 -0.5588 36678TIP3 OH266607 8.533 9.362 2.907 -0.1742 -0.6172 0.3022 36678TIP3 H166608 8.547 9.331 2.818 0.8243 0.7437 -0.0600 36678TIP3 H266609 8.441 9.345 2.925 -0.3932 -0.8950 -1.0030 36679TIP3 OH266610 3.904 10.198 1.931 -0.6361 -0.1993 0.9178 36679TIP3 H166611 3.855 10.200 1.848 0.4744 -2.3823 0.1281 36679TIP3 H266612 3.843 10.159 1.994 -1.2146 0.7424 0.9653 36680TIP3 OH266613 5.559 2.607 3.227 0.5659 -0.2797 0.0861 36680TIP3 H166614 5.507 2.645 3.156 0.9523 0.1733 0.0433 36680TIP3 H266615 5.614 2.678 3.257 0.7927 -0.6198 0.4822 36681TIP3 OH266616 9.635 10.636 1.156 -0.0331 0.0812 -0.0950 36681TIP3 H166617 9.626 10.631 1.251 1.1857 0.0769 0.0298 36681TIP3 H266618 9.690 10.561 1.133 4.4632 3.0380 -0.1248 36682TIP3 OH266619 11.052 6.133 10.507 0.1783 0.2485 -0.2527 36682TIP3 H166620 11.035 6.178 10.589 1.7493 1.9783 -0.7781 36682TIP3 H266621 10.966 6.120 10.468 -0.4769 0.8944 0.9264 36683TIP3 OH266622 4.772 8.226 13.031 0.2221 -0.0466 -0.0385 36683TIP3 H166623 4.828 8.226 12.953 -2.0968 0.5570 -1.8140 36683TIP3 H266624 4.705 8.160 13.012 -1.4021 1.3469 0.6340 36684TIP3 OH266625 8.834 5.736 12.837 0.1359 -0.0623 0.1578 36684TIP3 H166626 8.785 5.818 12.846 1.2755 0.8511 -1.4297 36684TIP3 H266627 8.836 5.700 12.926 -1.6719 0.8420 0.6256 36685TIP3 OH266628 7.525 3.094 3.552 0.3317 -0.2726 0.5517 36685TIP3 H166629 7.507 3.001 3.536 -0.0568 0.0663 -1.2958 36685TIP3 H266630 7.465 3.118 3.623 -1.4995 -0.8634 -0.7012 36686TIP3 OH266631 11.057 1.164 9.337 -0.1049 0.0556 0.1109 36686TIP3 H166632 11.101 1.177 9.421 0.6281 -0.8824 -0.1040 36686TIP3 H266633 11.019 1.076 9.344 -0.7571 0.3045 -0.2308 36687TIP3 OH266634 8.031 3.971 0.165 0.3436 0.0964 0.6153 36687TIP3 H166635 8.101 3.997 0.226 0.8672 -3.3487 1.7102 36687TIP3 H266636 8.070 3.900 0.114 -1.3434 0.3470 -1.1061 36688TIP3 OH266637 8.482 0.399 1.475 0.3382 -0.0540 0.5651 36688TIP3 H166638 8.482 0.345 1.555 0.3950 -0.0438 0.5719 36688TIP3 H266639 8.574 0.419 1.460 0.3523 -0.2663 0.3554 36689TIP3 OH266640 7.792 11.408 0.880 0.2586 0.2869 -0.0650 36689TIP3 H166641 7.827 11.490 0.845 1.4037 -0.3999 -0.5888 36689TIP3 H266642 7.791 11.349 0.805 -1.8500 0.1850 -0.0157 36690TIP3 OH266643 8.449 4.000 9.175 0.6907 0.1223 -0.0642 36690TIP3 H166644 8.511 3.928 9.156 0.1684 -0.2836 -0.2506 36690TIP3 H266645 8.504 4.069 9.212 1.2234 -0.3339 0.0212 36691TIP3 OH266646 6.811 1.478 2.165 -0.7123 -0.2784 0.0625 36691TIP3 H166647 6.803 1.459 2.258 1.2756 1.2489 0.6274 36691TIP3 H266648 6.772 1.565 2.155 0.2785 0.1480 -0.2354 36692TIP3 OH266649 3.148 10.535 4.175 -0.1399 -0.2770 -0.0700 36692TIP3 H166650 3.147 10.614 4.229 0.5472 -0.5258 0.3086 36692TIP3 H266651 3.181 10.467 4.233 -0.9655 -0.9015 -0.3227 36693TIP3 OH266652 8.849 7.224 2.963 0.3761 -0.5358 0.5450 36693TIP3 H166653 8.938 7.222 2.997 0.3339 1.2369 0.8785 36693TIP3 H266654 8.809 7.143 2.995 1.6971 -1.0891 0.8485 36694TIP3 OH266655 1.412 8.168 13.403 -0.2438 0.3223 -0.4380 36694TIP3 H166656 1.475 8.165 13.331 1.2146 2.1563 0.6486 36694TIP3 H266657 1.461 8.138 13.479 -0.9280 0.9465 0.2727 36695TIP3 OH266658 8.383 0.876 0.706 0.1748 0.4205 -0.1513 36695TIP3 H166659 8.408 0.834 0.788 0.5194 0.7833 -0.0681 36695TIP3 H266660 8.315 0.939 0.731 0.2074 0.4592 -0.1589 36696TIP3 OH266661 7.866 8.053 4.782 0.2770 0.1400 -0.2807 36696TIP3 H166662 7.905 8.044 4.869 -1.3935 1.6652 0.6872 36696TIP3 H266663 7.831 8.142 4.781 -3.4184 -1.1714 -0.9254 36697TIP3 OH266664 10.296 8.786 12.465 -0.2354 0.1269 1.0750 36697TIP3 H166665 10.304 8.791 12.560 0.6138 -1.3976 1.1115 36697TIP3 H266666 10.321 8.873 12.434 0.8382 0.2317 2.1749 36698TIP3 OH266667 5.489 10.910 4.338 -0.2198 -0.1704 -0.5721 36698TIP3 H166668 5.534 10.828 4.320 -0.7996 -0.4721 -0.6649 36698TIP3 H266669 5.556 10.977 4.326 -0.0025 -0.5481 -1.5367 36699TIP3 OH266670 0.967 3.620 3.422 -0.0449 0.5552 0.1270 36699TIP3 H166671 0.919 3.679 3.363 2.2510 1.7193 -0.6745 36699TIP3 H266672 0.970 3.536 3.375 -0.4331 0.7470 -0.2431 36700TIP3 OH266673 7.636 1.494 13.174 -0.5431 0.1280 -0.0843 36700TIP3 H166674 7.700 1.488 13.245 -0.8984 1.4874 0.3814 36700TIP3 H266675 7.566 1.434 13.200 -0.3248 0.0597 0.3557 36701TIP3 OH266676 5.666 0.690 4.310 -0.2234 -0.1108 0.2045 36701TIP3 H166677 5.642 0.764 4.256 -2.6492 -0.8732 0.1002 36701TIP3 H266678 5.583 0.662 4.350 0.5335 -2.8759 0.0405 36702TIP3 OH266679 6.346 0.472 0.905 -0.6427 -0.1307 0.0849 36702TIP3 H166680 6.386 0.440 0.824 -0.9419 -0.4803 0.0754 36702TIP3 H266681 6.268 0.519 0.876 -0.4759 0.1854 0.1371 36703TIP3 OH266682 6.641 6.142 3.353 0.0684 0.1208 0.0997 36703TIP3 H166683 6.711 6.207 3.366 0.0675 0.0813 0.3017 36703TIP3 H266684 6.592 6.143 3.435 1.3528 -1.6864 0.9653 36704TIP3 OH266685 6.795 7.089 1.760 -0.5077 -0.5723 0.3687 36704TIP3 H166686 6.757 7.016 1.809 0.5648 -0.7357 0.9859 36704TIP3 H266687 6.758 7.080 1.672 -1.1944 -1.2413 0.7089 36705TIP3 OH266688 5.354 7.643 3.597 0.4391 -0.2946 0.4660 36705TIP3 H166689 5.400 7.692 3.529 -1.8646 -0.3953 -1.2761 36705TIP3 H266690 5.382 7.553 3.584 1.4495 -0.0630 0.9246 36706TIP3 OH266691 8.110 1.625 12.298 -0.5608 0.1197 -0.6371 36706TIP3 H166692 8.086 1.707 12.342 1.5852 0.1069 0.7155 36706TIP3 H266693 8.203 1.615 12.317 -0.7569 -2.6100 -0.8455 36707TIP3 OH266694 6.812 0.352 4.281 -0.1715 0.3355 -0.3294 36707TIP3 H166695 6.768 0.307 4.353 -0.1394 0.4586 -0.2334 36707TIP3 H266696 6.857 0.426 4.322 -0.0653 0.3439 -0.4600 36708TIP3 OH266697 7.385 2.880 3.477 -0.2699 0.4210 -0.5716 36708TIP3 H166698 7.334 2.905 3.400 3.4435 4.2332 -2.2481 36708TIP3 H266699 7.443 2.810 3.446 -1.1681 -0.5674 -0.0810 36709TIP3 OH266700 10.308 9.801 4.022 0.6363 0.1380 -0.2565 36709TIP3 H166701 10.229 9.786 3.969 0.0486 -0.1087 0.6661 36709TIP3 H266702 10.280 9.863 4.089 -0.0336 -3.0451 2.6787 36710TIP3 OH266703 0.394 3.964 2.545 -0.0354 -0.6398 0.4767 36710TIP3 H166704 0.367 3.874 2.561 1.0604 -1.5806 -2.2855 36710TIP3 H266705 0.489 3.962 2.553 -0.0152 0.3245 0.6072 36711TIP3 OH266706 3.622 3.513 2.300 -0.4386 -0.2831 0.0312 36711TIP3 H166707 3.665 3.598 2.312 -0.9704 -0.0515 0.3071 36711TIP3 H266708 3.601 3.510 2.207 2.6113 -1.5696 -0.7326 36712TIP3 OH266709 2.754 7.134 4.125 -0.0513 0.7720 -0.0163 36712TIP3 H166710 2.774 7.220 4.163 2.1420 -0.2242 1.2699 36712TIP3 H266711 2.763 7.073 4.199 -0.3329 -0.7184 -1.1694 36713TIP3 OH266712 0.222 0.644 3.927 0.1603 -0.3437 -0.4885 36713TIP3 H166713 0.315 0.660 3.915 0.5963 -1.9328 0.3888 36713TIP3 H266714 0.208 0.556 3.891 -0.7596 -0.5486 0.3159 36714TIP3 OH266715 0.595 9.286 0.666 0.5106 0.2595 -0.6913 36714TIP3 H166716 0.651 9.259 0.739 -2.4330 -0.8925 1.3216 36714TIP3 H266717 0.564 9.373 0.691 1.1873 0.8103 -1.7081 36715TIP3 OH266718 0.228 8.284 12.127 0.2987 -0.0103 0.3167 36715TIP3 H166719 0.304 8.227 12.111 -0.0078 -0.4009 0.2408 36715TIP3 H266720 0.161 8.253 12.066 -0.1586 -0.1158 0.8605 36716TIP3 OH266721 5.569 4.806 4.891 0.1171 0.3021 0.1026 36716TIP3 H166722 5.572 4.711 4.878 0.5463 -0.1022 2.6876 36716TIP3 H266723 5.661 4.831 4.904 -0.2058 0.4777 2.5802 36717TIP3 OH266724 2.519 6.707 0.354 -0.2344 0.3238 0.0328 36717TIP3 H166725 2.492 6.633 0.300 -0.9928 -0.3970 1.3515 36717TIP3 H266726 2.593 6.674 0.405 -1.3265 0.0462 1.5000 36718TIP3 OH266727 5.964 5.956 4.888 -0.4043 -0.2680 -0.1663 36718TIP3 H166728 5.897 5.894 4.917 -1.7469 0.4815 -1.5213 36718TIP3 H266729 5.925 6.042 4.903 0.7953 0.2298 0.2273 36719TIP3 OH266730 8.291 8.706 13.047 0.1357 0.4529 -0.2584 36719TIP3 H166731 8.367 8.696 12.989 0.5133 0.3975 0.2315 36719TIP3 H266732 8.319 8.667 13.130 -1.3781 -2.0209 -0.8126 36720TIP3 OH266733 6.269 5.869 2.850 -0.0969 -0.5144 -0.2492 36720TIP3 H166734 6.225 5.785 2.863 0.6645 -0.8459 0.2518 36720TIP3 H266735 6.358 5.856 2.883 0.1836 0.3448 -0.6142 36721TIP3 OH266736 4.435 6.032 1.458 -0.3634 -0.3068 -0.4421 36721TIP3 H166737 4.448 6.023 1.552 1.7984 0.4318 -0.6095 36721TIP3 H266738 4.414 6.125 1.445 1.7466 0.1627 -0.8511 36722TIP3 OH266739 5.114 6.990 3.394 0.1402 0.5625 0.0393 36722TIP3 H166740 5.116 7.041 3.313 0.1267 -0.6697 -0.7619 36722TIP3 H266741 5.205 6.970 3.413 0.2513 1.7787 0.9786 36723TIP3 OH266742 1.212 8.467 1.252 0.7180 -0.1218 -0.0464 36723TIP3 H166743 1.295 8.434 1.285 0.6324 -0.1284 0.1684 36723TIP3 H266744 1.161 8.389 1.232 0.2554 -0.1432 1.1212 36724TIP3 OH266745 8.379 1.616 4.005 -0.2780 0.0229 0.7218 36724TIP3 H166746 8.407 1.707 4.007 -0.1145 -0.0011 -0.2154 36724TIP3 H266747 8.386 1.590 3.913 0.3549 -1.1484 1.0821 36725TIP3 OH266748 1.571 6.150 3.696 -0.0175 0.2811 0.8004 36725TIP3 H166749 1.650 6.170 3.646 0.0301 0.8340 1.0878 36725TIP3 H266750 1.521 6.091 3.640 0.3297 0.3882 0.3725 36726TIP3 OH266751 3.462 9.395 1.392 -0.3372 0.2320 -0.1845 36726TIP3 H166752 3.415 9.449 1.328 0.0814 1.4962 0.5215 36726TIP3 H266753 3.540 9.447 1.414 -0.6970 0.0491 1.6781 36727TIP3 OH266754 4.342 5.911 3.019 -0.4374 -0.0856 0.6546 36727TIP3 H166755 4.260 5.937 2.978 -0.6092 -0.4467 0.7630 36727TIP3 H266756 4.404 5.980 2.995 -0.6070 -0.1484 0.0307 36728TIP3 OH266757 8.773 0.228 3.990 0.0204 -0.8123 0.0097 36728TIP3 H166758 8.740 0.315 4.014 0.4734 -0.8626 0.8617 36728TIP3 H266759 8.866 0.243 3.971 0.0563 -1.0772 -0.0185 36729TIP3 OH266760 2.540 3.879 13.562 -0.0758 0.3362 -0.0682 36729TIP3 H166761 2.446 3.878 13.545 0.2201 0.0818 -1.9026 36729TIP3 H266762 2.580 3.891 13.475 1.5376 2.4977 0.8762 36730TIP3 OH266763 6.607 1.744 12.187 0.0187 -0.1509 -0.4414 36730TIP3 H166764 6.600 1.718 12.279 -1.5080 0.2824 -0.4107 36730TIP3 H266765 6.693 1.785 12.181 -1.0750 2.7685 1.5818 36731TIP3 OH266766 9.198 6.998 2.402 -0.0760 0.0299 0.5895 36731TIP3 H166767 9.214 6.906 2.422 0.9400 0.4311 1.7613 36731TIP3 H266768 9.285 7.032 2.378 -0.6554 0.4086 -1.1117 36732TIP3 OH266769 10.544 8.717 3.493 -0.5415 -0.0295 0.2077 36732TIP3 H166770 10.479 8.678 3.552 0.5174 0.5642 1.8435 36732TIP3 H266771 10.509 8.804 3.473 -0.3832 0.2066 0.9109 36733TIP3 OH266772 7.516 5.032 11.102 0.5108 0.2567 -0.4186 36733TIP3 H166773 7.435 5.031 11.052 -0.5410 0.4070 1.2046 36733TIP3 H266774 7.501 5.098 11.170 1.6320 -0.3850 0.4828 36734TIP3 OH266775 7.215 0.513 0.863 -0.5407 0.0745 0.3493 36734TIP3 H166776 7.279 0.575 0.898 -0.9339 0.8674 -0.3032 36734TIP3 H266777 7.205 0.539 0.771 -1.2850 -0.4754 0.2700 36735TIP3 OH266778 10.278 5.152 4.094 0.1706 0.7222 0.0362 36735TIP3 H166779 10.284 5.234 4.044 -1.8111 1.6461 1.1975 36735TIP3 H266780 10.228 5.176 4.172 0.5415 -1.3667 0.9589 36736TIP3 OH266781 6.985 10.570 9.446 -0.5256 0.0651 0.4267 36736TIP3 H166782 6.944 10.523 9.519 0.0997 2.3709 2.3815 36736TIP3 H266783 7.079 10.563 9.461 -0.3453 -0.2308 -0.7209 36737TIP3 OH266784 3.363 0.680 9.126 -0.3527 0.1038 -0.0609 36737TIP3 H166785 3.355 0.755 9.068 -2.2683 0.6762 0.8450 36737TIP3 H266786 3.396 0.716 9.208 0.1271 -0.3039 -0.0709 36738TIP3 OH266787 9.275 11.075 2.847 0.6128 0.1158 0.1507 36738TIP3 H166788 9.190 11.055 2.809 1.0328 0.6744 -1.1181 36738TIP3 H266789 9.255 11.096 2.939 -0.7414 1.1360 -0.3392 36739TIP3 OH266790 5.007 4.674 2.321 0.5079 0.1410 0.4735 36739TIP3 H166791 5.005 4.607 2.253 0.2228 -0.4534 1.0584 36739TIP3 H266792 4.929 4.728 2.304 0.4898 0.0544 0.2784 36740TIP3 OH266793 6.569 6.539 0.628 -0.7375 0.2417 -0.4008 36740TIP3 H166794 6.601 6.468 0.573 -0.6062 -0.2699 0.3331 36740TIP3 H266795 6.513 6.591 0.570 -0.1078 0.0590 -1.1821 36741TIP3 OH266796 2.931 9.785 2.350 0.0822 -0.0260 -0.0200 36741TIP3 H166797 2.999 9.837 2.307 -0.1031 0.6247 0.4496 36741TIP3 H266798 2.886 9.848 2.407 -0.5229 -0.5811 0.1233 36742TIP3 OH266799 7.080 1.918 2.125 -0.7622 -0.0002 0.1816 36742TIP3 H166800 7.121 1.954 2.046 -0.2417 0.1743 0.5187 36742TIP3 H266801 7.056 1.828 2.101 1.9673 -0.9559 0.6378 36743TIP3 OH266802 5.656 3.401 1.160 -0.2185 0.6603 0.0320 36743TIP3 H166803 5.577 3.375 1.112 -0.9234 -0.3772 1.6623 36743TIP3 H266804 5.694 3.319 1.190 1.2275 1.1872 -0.2759 36744TIP3 OH266805 2.941 2.767 1.742 0.0089 -0.4554 -0.6433 36744TIP3 H166806 2.941 2.707 1.668 -0.7842 0.0147 -1.0333 36744TIP3 H266807 2.939 2.855 1.703 0.5091 -0.1857 -0.0766 36745TIP3 OH266808 5.885 10.556 3.081 -0.0649 -0.0525 0.2080 36745TIP3 H166809 5.878 10.568 2.987 -2.8566 0.5360 0.4071 36745TIP3 H266810 5.889 10.645 3.117 1.9801 -0.2687 0.6664 36746TIP3 OH266811 1.403 5.544 10.887 0.0157 -0.0620 0.3458 36746TIP3 H166812 1.390 5.562 10.980 -0.8592 -1.7008 0.5641 36746TIP3 H266813 1.397 5.630 10.845 -3.8125 0.3264 1.3477 36747TIP3 OH266814 9.560 3.294 13.383 0.3971 0.2109 -0.2795 36747TIP3 H166815 9.637 3.239 13.372 0.8180 0.4420 1.2615 36747TIP3 H266816 9.585 3.379 13.345 0.8496 0.2382 0.0702 36748TIP3 OH266817 2.703 3.013 3.484 -0.4479 -0.5455 -0.8207 36748TIP3 H166818 2.658 2.985 3.563 0.0375 -0.5678 -0.5458 36748TIP3 H266819 2.789 3.043 3.515 -0.7585 0.7419 -1.1705 36749TIP3 OH266820 4.381 7.289 3.232 0.4882 -0.2525 -0.2819 36749TIP3 H166821 4.290 7.292 3.261 -0.2156 -0.5698 -2.2606 36749TIP3 H266822 4.416 7.209 3.272 0.5967 0.9722 2.2371 36750TIP3 OH266823 7.911 7.554 10.966 -0.8320 0.0292 0.1879 36750TIP3 H166824 7.871 7.469 10.984 1.2518 -1.7301 -2.6218 36750TIP3 H266825 7.881 7.577 10.878 0.4134 1.0845 0.0062 36751TIP3 OH266826 4.791 3.107 1.845 0.4830 0.2621 -0.3326 36751TIP3 H166827 4.742 3.115 1.764 -0.8549 -1.9559 0.1874 36751TIP3 H266828 4.766 3.185 1.896 0.6833 1.2283 -1.6677 36752TIP3 OH266829 3.494 2.869 3.297 0.4402 0.1228 -0.7218 36752TIP3 H166830 3.582 2.860 3.261 0.6456 -0.0184 -0.1878 36752TIP3 H266831 3.453 2.784 3.282 0.2395 0.3224 -1.3609 36753TIP3 OH266832 7.112 4.248 2.062 0.0118 0.2520 0.3049 36753TIP3 H166833 7.044 4.282 2.004 -1.5407 -2.3337 0.4481 36753TIP3 H266834 7.100 4.153 2.060 1.2402 -0.0832 3.2126 36754TIP3 OH266835 10.314 9.638 1.120 -0.0319 -0.2104 -0.3709 36754TIP3 H166836 10.227 9.612 1.152 1.3858 -2.3080 2.1934 36754TIP3 H266837 10.357 9.676 1.197 1.8344 -0.5991 -1.1657 36755TIP3 OH266838 1.969 0.259 2.433 0.0303 0.0694 -0.2882 36755TIP3 H166839 1.930 0.335 2.389 -0.5493 -0.7037 -1.1284 36755TIP3 H266840 1.960 0.187 2.371 -0.9633 -1.0941 1.1269 36756TIP3 OH266841 0.898 6.616 3.401 0.0014 -0.1680 -0.4331 36756TIP3 H166842 0.861 6.555 3.337 1.1323 0.1001 -1.3700 36756TIP3 H266843 0.956 6.563 3.455 1.1086 0.0780 -1.3494 36757TIP3 OH266844 10.738 8.246 2.977 -0.2480 -0.2193 -0.1264 36757TIP3 H166845 10.728 8.226 2.883 1.2077 0.9491 -0.5630 36757TIP3 H266846 10.706 8.336 2.985 1.5339 0.4217 0.0871 36758TIP3 OH266847 8.908 9.241 2.188 -0.3244 0.3399 -0.1133 36758TIP3 H166848 8.982 9.288 2.152 0.4290 0.4850 1.5101 36758TIP3 H266849 8.948 9.173 2.243 -1.3966 -0.4857 -0.3199 36759TIP3 OH266850 3.127 7.913 3.396 0.6773 0.2029 -0.0853 36759TIP3 H166851 3.189 7.920 3.468 0.2022 -1.5941 0.5339 36759TIP3 H266852 3.150 7.832 3.351 -0.0264 0.4886 -0.9976 36760TIP3 OH266853 9.330 7.322 2.592 -0.5544 1.0711 0.6171 36760TIP3 H166854 9.421 7.297 2.575 -1.0533 -0.8351 0.5179 36760TIP3 H266855 9.304 7.371 2.514 -1.4198 -3.6755 -2.5214 36761TIP3 OH266856 6.907 0.774 12.340 -0.0385 -0.1699 -0.3796 36761TIP3 H166857 6.986 0.759 12.392 0.2105 0.8673 -0.4352 36761TIP3 H266858 6.857 0.693 12.349 0.1628 -0.1557 1.2014 36762TIP3 OH266859 0.705 10.730 1.506 0.2957 0.4261 0.3907 36762TIP3 H166860 0.682 10.703 1.417 -1.3799 0.8921 0.6429 36762TIP3 H266861 0.740 10.818 1.496 0.6453 0.2659 0.1517 36763TIP3 OH266862 10.549 0.597 0.393 -0.2480 -0.4257 0.5403 36763TIP3 H166863 10.547 0.665 0.326 -0.3272 -1.3572 -0.4360 36763TIP3 H266864 10.534 0.515 0.345 0.6080 -1.2235 1.5668 36764TIP3 OH266865 8.825 5.909 3.751 -0.0994 0.5009 -0.2010 36764TIP3 H166866 8.805 5.974 3.684 0.9718 -1.1855 -2.2649 36764TIP3 H266867 8.740 5.871 3.774 -0.3643 0.2057 -1.5916 36765TIP3 OH266868 7.914 3.180 2.988 -0.1910 -0.1445 -0.0840 36765TIP3 H166869 7.930 3.121 3.062 -1.0513 -0.7056 -0.3214 36765TIP3 H266870 7.937 3.267 3.020 1.7665 -0.6850 0.0602 36766TIP3 OH266871 5.581 0.122 2.112 0.5076 0.6300 0.2626 36766TIP3 H166872 5.492 0.092 2.129 -0.1940 1.0359 -2.2600 36766TIP3 H266873 5.637 0.051 2.146 -0.8102 -0.2056 0.7716 36767TIP3 OH266874 7.540 10.422 0.352 -0.5239 -0.4564 0.8243 36767TIP3 H166875 7.464 10.426 0.411 0.7068 -1.3392 2.5698 36767TIP3 H266876 7.572 10.333 0.361 2.7792 0.7356 2.9753 36768TIP3 OH266877 8.664 0.733 2.359 0.4166 0.2281 0.4971 36768TIP3 H166878 8.605 0.759 2.430 -0.2234 -0.9286 0.4233 36768TIP3 H266879 8.607 0.687 2.297 0.8230 1.8762 -1.1675 36769TIP3 OH266880 5.163 10.443 2.576 -0.2234 0.4805 0.3149 36769TIP3 H166881 5.196 10.500 2.645 0.6568 0.6820 -0.2474 36769TIP3 H266882 5.204 10.477 2.496 0.3537 -0.9520 -0.0265 36770TIP3 OH266883 11.592 11.513 1.699 -0.0419 -0.0087 -0.0395 36770TIP3 H166884 11.565 11.587 1.645 -1.8290 0.9387 1.9964 36770TIP3 H266885 11.624 11.552 1.780 -0.1096 -1.4473 0.7281 36771TIP3 OH266886 10.853 1.568 9.019 -0.1231 0.1651 0.5041 36771TIP3 H166887 10.804 1.516 8.955 0.8997 2.0172 -1.9939 36771TIP3 H266888 10.888 1.504 9.080 -0.7440 -1.8267 -1.1008 36772TIP3 OH266889 2.403 0.076 1.852 0.2325 0.1703 0.0069 36772TIP3 H166890 2.345 0.130 1.799 -0.3363 0.8662 1.2942 36772TIP3 H266891 2.345 0.009 1.889 0.7877 -0.8644 -0.9347 36773TIP3 OH266892 7.777 1.768 1.897 -0.2317 0.2905 0.1258 36773TIP3 H166893 7.687 1.773 1.931 -0.4860 3.0872 -0.6928 36773TIP3 H266894 7.832 1.790 1.972 -0.6011 3.2202 -0.3445 36774TIP3 OH266895 2.449 3.892 2.492 -0.2871 0.1565 -0.3895 36774TIP3 H166896 2.372 3.839 2.469 -0.0073 -0.1742 -0.5767 36774TIP3 H266897 2.422 3.982 2.474 0.0060 -0.1030 -2.3056 36775TIP3 OH266898 9.327 1.247 3.622 0.2096 -0.4643 0.0664 36775TIP3 H166899 9.310 1.225 3.714 -1.5162 0.9936 0.1592 36775TIP3 H266900 9.241 1.242 3.580 0.5462 1.2115 -0.9288 36776TIP3 OH266901 10.572 3.797 4.848 0.3956 0.7189 -0.3576 36776TIP3 H166902 10.626 3.747 4.908 -1.1263 0.8128 1.1548 36776TIP3 H266903 10.496 3.823 4.899 -0.1186 2.3433 -1.8340 36777TIP3 OH266904 7.526 11.027 2.682 -0.0192 -0.2043 0.5978 36777TIP3 H166905 7.516 11.095 2.748 -0.2088 -0.4965 0.8689 36777TIP3 H266906 7.544 11.075 2.601 1.7802 0.1201 1.1444 36778TIP3 OH266907 11.406 10.846 3.243 0.0989 -0.1449 0.0043 36778TIP3 H166908 11.418 10.788 3.167 -1.0096 -1.2859 0.6738 36778TIP3 H266909 11.462 10.808 3.311 0.0597 0.1004 0.1748 36779TIP3 OH266910 8.452 2.968 4.382 0.2914 0.2369 0.1260 36779TIP3 H166911 8.543 2.986 4.408 0.6232 -1.4159 0.2121 36779TIP3 H266912 8.421 2.903 4.445 -0.6965 0.2067 -0.3729 36780TIP3 OH266913 4.943 3.077 3.799 -0.4006 -0.0118 0.2059 36780TIP3 H166914 4.993 3.103 3.721 -0.6074 1.2169 0.4594 36780TIP3 H266915 4.937 2.982 3.793 1.8992 -0.2161 0.1052 36781TIP3 OH266916 1.502 9.857 11.039 -0.8783 -0.3448 -0.7811 36781TIP3 H166917 1.535 9.946 11.036 -0.6951 -0.4017 -0.4508 36781TIP3 H266918 1.409 9.865 11.016 -1.0784 0.0422 0.1214 36782TIP3 OH266919 9.385 2.526 1.764 0.1066 0.8185 -0.2086 36782TIP3 H166920 9.352 2.614 1.747 -2.0255 0.0761 -0.1806 36782TIP3 H266921 9.441 2.536 1.841 -0.5265 2.0633 0.1159 36783TIP3 OH266922 1.155 8.887 4.331 0.3042 0.4315 0.4449 36783TIP3 H166923 1.132 8.797 4.355 -1.9545 -0.2378 -3.3461 36783TIP3 H266924 1.130 8.940 4.407 -0.5569 -1.9028 1.8788 36784TIP3 OH266925 9.610 3.508 3.138 -0.2822 0.6763 -0.3477 36784TIP3 H166926 9.586 3.424 3.099 0.1256 0.7498 -0.7682 36784TIP3 H266927 9.591 3.498 3.232 -2.5182 0.9415 -0.7114 36785TIP3 OH266928 9.380 3.148 5.238 -0.4273 -0.3702 0.2123 36785TIP3 H166929 9.314 3.160 5.170 0.2186 1.0753 -0.1904 36785TIP3 H266930 9.349 3.073 5.289 -1.7930 -0.4069 -0.6387 36786TIP3 OH266931 6.410 1.926 2.843 -0.2914 -0.3980 0.2100 36786TIP3 H166932 6.337 1.987 2.851 -0.8378 -1.0360 0.1389 36786TIP3 H266933 6.488 1.980 2.860 -0.7163 0.4385 -0.4051 36787TIP3 OH266934 8.175 1.462 3.769 -0.0024 -0.4903 -0.3373 36787TIP3 H166935 8.270 1.454 3.769 -0.0953 -2.1009 0.4442 36787TIP3 H266936 8.156 1.519 3.694 1.6277 1.2183 0.4695 36788TIP3 OH266937 9.927 4.705 2.127 0.1801 0.2633 -0.0146 36788TIP3 H166938 9.976 4.775 2.169 -0.9633 1.2396 -0.2669 36788TIP3 H266939 9.970 4.694 2.041 1.0653 -0.1545 0.4625 36789TIP3 OH266940 0.892 7.012 0.164 -0.6879 -0.4489 0.1699 36789TIP3 H166941 0.798 6.996 0.166 -0.5446 -1.5040 -0.4861 36789TIP3 H266942 0.910 7.036 0.073 -0.5223 1.2424 0.6119 36790TIP3 OH266943 10.846 4.229 2.768 1.1868 -0.0084 -0.0242 36790TIP3 H166944 10.774 4.166 2.769 1.7027 -0.6140 -0.2343 36790TIP3 H266945 10.804 4.314 2.785 0.3295 -0.2545 -0.8104 36791TIP3 OH266946 9.651 3.246 2.350 -0.5812 -0.4841 -0.0262 36791TIP3 H166947 9.737 3.203 2.350 0.0236 0.6283 1.7070 36791TIP3 H266948 9.593 3.183 2.393 -0.1366 -0.3743 0.7574 36792TIP3 OH266949 10.398 2.693 4.186 0.5992 0.0130 0.5123 36792TIP3 H166950 10.383 2.760 4.119 0.4156 -1.0650 -0.5503 36792TIP3 H266951 10.448 2.739 4.253 0.6251 1.1826 -0.2608 36793TIP3 OH266952 3.900 10.488 1.508 -0.1660 0.4396 0.3550 36793TIP3 H166953 3.948 10.491 1.591 1.0626 1.3145 -0.3490 36793TIP3 H266954 3.838 10.560 1.514 0.5678 1.0973 0.1504 36794TIP3 OH266955 10.933 10.244 2.648 0.2052 0.4805 -0.0948 36794TIP3 H166956 11.016 10.199 2.632 0.1184 -0.4080 1.7552 36794TIP3 H266957 10.941 10.279 2.737 -0.9664 1.4200 -0.3230 36795TIP3 OH266958 4.581 11.277 3.642 -0.1111 0.2969 -0.3208 36795TIP3 H166959 4.507 11.230 3.605 0.4605 -0.0378 -1.0852 36795TIP3 H266960 4.635 11.300 3.566 1.5547 -1.1882 0.3255 36796TIP3 OH266961 3.163 4.430 11.135 -0.2126 0.0945 -1.1558 36796TIP3 H166962 3.188 4.370 11.065 1.4732 1.3055 -1.6585 36796TIP3 H266963 3.127 4.507 11.090 -0.8657 0.1295 -0.5991 36797TIP3 OH266964 2.183 8.298 2.322 -0.2110 -0.0627 -0.3386 36797TIP3 H166965 2.159 8.390 2.331 0.8935 0.3111 -1.1572 36797TIP3 H266966 2.230 8.277 2.403 1.6842 0.7877 -1.1753 36798TIP3 OH266967 4.184 2.811 0.753 -0.1876 -0.5247 -0.2645 36798TIP3 H166968 4.121 2.748 0.720 -0.9040 0.5873 -1.1024 36798TIP3 H266969 4.135 2.893 0.759 1.3538 0.6017 -1.8177 36799TIP3 OH266970 9.414 9.392 0.671 0.5088 -0.1090 -0.2653 36799TIP3 H166971 9.483 9.394 0.605 0.3634 -1.7750 -0.5115 36799TIP3 H266972 9.427 9.309 0.717 -0.6635 0.0595 0.4196 36800TIP3 OH266973 5.206 4.500 3.637 -0.2870 0.3766 -0.2697 36800TIP3 H166974 5.187 4.489 3.544 -0.6506 0.5338 -0.2189 36800TIP3 H266975 5.217 4.595 3.648 0.5473 0.2890 -0.2951 36801TIP3 OH266976 5.870 7.079 1.391 0.9942 0.1541 0.2084 36801TIP3 H166977 5.851 7.042 1.304 -1.9315 1.3157 0.2634 36801TIP3 H266978 5.828 7.019 1.452 0.2942 1.0287 0.5996 36802TIP3 OH266979 7.861 6.907 4.104 0.2363 0.0241 -1.1820 36802TIP3 H166980 7.842 6.977 4.042 -0.8037 1.4494 0.6639 36802TIP3 H266981 7.781 6.896 4.154 0.9943 -1.1897 -0.1563 36803TIP3 OH266982 1.319 6.380 12.687 0.0169 -0.1890 0.7297 36803TIP3 H166983 1.373 6.358 12.763 0.7837 2.3333 1.0334 36803TIP3 H266984 1.278 6.463 12.711 -1.3672 -0.3873 -0.8296 36804TIP3 OH266985 6.205 0.637 11.177 0.6695 0.0885 -0.7240 36804TIP3 H166986 6.246 0.603 11.256 -0.7013 0.3430 0.1291 36804TIP3 H266987 6.194 0.560 11.121 1.1108 -0.1891 -0.4341 36805TIP3 OH266988 2.218 9.096 3.031 0.1542 0.4324 -0.1146 36805TIP3 H166989 2.135 9.067 3.067 -0.8337 3.3187 0.1754 36805TIP3 H266990 2.195 9.150 2.956 1.7551 1.2284 -0.0925 36806TIP3 OH266991 3.408 7.195 0.798 0.3591 0.2828 0.7417 36806TIP3 H166992 3.449 7.276 0.827 0.5881 0.1532 0.7791 36806TIP3 H266993 3.476 7.128 0.806 0.5459 0.3039 -0.4001 36807TIP3 OH266994 5.755 4.966 10.031 0.3446 0.2623 0.0467 36807TIP3 H166995 5.688 4.958 9.963 -1.9075 -0.5846 2.2010 36807TIP3 H266996 5.757 4.880 10.073 0.8007 1.0749 1.7749 36808TIP3 OH266997 1.530 1.972 11.437 -0.0822 0.8723 -0.0947 36808TIP3 H166998 1.501 2.002 11.351 2.1195 1.0606 -0.8416 36808TIP3 H266999 1.509 2.044 11.496 -1.6975 0.7086 -0.4063 36809TIP3 OH267000 7.623 5.363 10.055 0.1309 0.2082 0.5375 36809TIP3 H167001 7.602 5.289 10.112 2.7792 1.4719 3.3840 36809TIP3 H267002 7.565 5.433 10.085 -1.8050 -0.3232 -1.6317 36810TIP3 OH267003 6.321 5.007 11.150 -0.2050 -0.4260 0.2806 36810TIP3 H167004 6.288 5.088 11.189 0.3494 -0.1979 0.2851 36810TIP3 H267005 6.317 5.022 11.056 2.3392 0.6640 0.2453 36811TIP3 OH267006 9.126 4.101 1.922 0.0222 -0.3089 -0.0671 36811TIP3 H167007 9.139 4.021 1.870 2.4000 0.8593 -1.4700 36811TIP3 H267008 9.139 4.172 1.859 1.8530 1.1822 1.8329 36812TIP3 OH267009 10.185 0.115 2.154 -0.0976 0.0942 -0.0278 36812TIP3 H167010 10.237 0.040 2.180 1.0945 0.2270 -1.8265 36812TIP3 H267011 10.248 0.186 2.142 -0.6854 0.3590 -1.9205 36813TIP3 OH267012 11.166 1.024 1.116 -0.3392 0.7578 -0.4545 36813TIP3 H167013 11.250 0.998 1.080 -1.1214 0.7288 -2.3500 36813TIP3 H267014 11.113 0.944 1.113 -0.3701 0.6884 1.0270 36814TIP3 OH267015 7.322 4.424 0.432 -0.2071 -0.7114 0.0462 36814TIP3 H167016 7.279 4.453 0.512 0.1446 0.6235 -0.2366 36814TIP3 H267017 7.377 4.497 0.406 -1.6623 -0.3746 -2.4111 36815TIP3 OH267018 6.704 5.342 0.377 0.6495 0.3699 -0.0868 36815TIP3 H167019 6.640 5.351 0.447 1.5344 1.3470 0.6348 36815TIP3 H267020 6.734 5.251 0.383 -0.0123 0.1656 0.1496 36816TIP3 OH267021 1.780 0.350 3.827 0.2638 -0.5984 -0.9825 36816TIP3 H167022 1.735 0.273 3.860 -1.3753 -0.1008 -1.9274 36816TIP3 H267023 1.808 0.326 3.738 -0.8584 0.0552 -1.5492 36817TIP3 OH267024 1.255 6.203 4.179 -0.0283 0.4550 -0.3844 36817TIP3 H167025 1.287 6.273 4.237 0.2442 -1.1822 1.5654 36817TIP3 H267026 1.165 6.189 4.207 0.9767 -2.4432 2.0171 36818TIP3 OH267027 11.170 2.430 1.935 -0.3467 0.3851 -0.2898 36818TIP3 H167028 11.085 2.399 1.903 -0.8585 0.4313 0.9967 36818TIP3 H267029 11.233 2.368 1.899 -0.7214 1.1833 -2.5085 36819TIP3 OH267030 10.028 0.555 11.415 0.4663 -0.1934 -0.6210 36819TIP3 H167031 9.940 0.587 11.396 -1.4702 -3.0524 2.4189 36819TIP3 H267032 10.044 0.490 11.346 0.1835 0.3047 -1.1665 36820TIP3 OH267033 3.501 3.384 3.593 -0.2007 0.3401 -0.1893 36820TIP3 H167034 3.458 3.439 3.657 -2.4672 1.7277 -2.6808 36820TIP3 H267035 3.574 3.343 3.640 -0.9782 2.1805 2.8402 36821TIP3 OH267036 6.016 8.576 4.949 0.2177 0.3235 -0.4629 36821TIP3 H167037 6.004 8.603 5.040 -2.3017 0.5848 -0.8071 36821TIP3 H267038 6.009 8.481 4.950 1.1145 0.2484 -0.2957 36822TIP3 OH267039 6.548 0.575 2.440 -0.6096 0.3377 -0.3921 36822TIP3 H167040 6.641 0.574 2.420 -0.4020 -1.7376 0.4683 36822TIP3 H267041 6.543 0.596 2.534 -0.9319 -0.6326 -0.1845 36823TIP3 OH267042 2.095 10.691 2.994 0.7251 -0.6378 -0.1030 36823TIP3 H167043 2.130 10.779 2.984 1.0337 -0.9184 -1.7432 36823TIP3 H267044 2.003 10.704 3.017 0.8329 0.1090 -0.0847 36824TIP3 OH267045 9.953 11.033 0.891 0.1789 -0.1122 -0.0834 36824TIP3 H167046 9.932 10.980 0.815 0.5840 -1.4298 0.6971 36824TIP3 H267047 9.872 11.082 0.909 0.6473 1.7071 -2.4696 36825TIP3 OH267048 0.422 10.080 0.881 0.3801 -0.2806 -0.0916 36825TIP3 H167049 0.363 10.080 0.956 1.3072 -1.0166 0.6681 36825TIP3 H267050 0.409 10.166 0.840 0.7703 0.6668 1.6675 36826TIP3 OH267051 10.902 4.410 5.049 0.3995 0.7745 -0.2121 36826TIP3 H167052 10.917 4.498 5.016 -0.6519 0.6116 -1.1825 36826TIP3 H267053 10.978 4.392 5.105 -0.0810 2.8502 1.2210 36827TIP3 OH267054 5.420 10.338 4.436 0.0474 -0.3612 -0.5973 36827TIP3 H167055 5.470 10.361 4.357 1.1400 -0.1849 0.1344 36827TIP3 H267056 5.482 10.347 4.508 -1.0082 -0.2433 0.3314 36828TIP3 OH267057 5.985 0.265 12.839 -0.1275 0.1995 -0.0881 36828TIP3 H167058 5.918 0.243 12.774 0.9748 -1.9708 -0.6260 36828TIP3 H267059 5.937 0.289 12.918 -1.6424 -2.6821 0.0067 36829TIP3 OH267060 7.216 8.789 2.045 -0.4490 0.3276 0.2397 36829TIP3 H167061 7.219 8.770 2.138 -1.0088 -0.3954 0.1245 36829TIP3 H267062 7.217 8.703 2.003 0.5641 0.6664 -0.4525 36830TIP3 OH267063 4.628 10.864 0.565 0.3004 -0.1968 0.0369 36830TIP3 H167064 4.616 10.836 0.474 0.4438 -0.1104 -0.0099 36830TIP3 H267065 4.723 10.864 0.577 0.2807 -0.2206 0.1915 36831TIP3 OH267066 8.386 8.796 0.857 0.1318 0.2232 0.4539 36831TIP3 H167067 8.445 8.757 0.921 1.8342 1.2906 -0.3684 36831TIP3 H267068 8.423 8.771 0.772 -1.7873 -0.7492 -0.1655 36832TIP3 OH267069 6.716 4.493 3.948 -0.2040 0.5993 0.2818 36832TIP3 H167070 6.653 4.565 3.950 -1.2659 -0.2167 -1.5463 36832TIP3 H267071 6.695 4.444 3.868 2.8171 0.3309 -0.4731 36833TIP3 OH267072 8.353 10.733 0.995 0.3791 -0.5455 0.2871 36833TIP3 H167073 8.262 10.760 0.979 0.8886 1.5787 0.7734 36833TIP3 H267074 8.406 10.808 0.969 1.8494 -0.8268 2.2375 36834TIP3 OH267075 0.805 7.196 11.391 0.3687 0.0043 -0.0765 36834TIP3 H167076 0.824 7.112 11.349 -0.1846 -1.0150 1.6207 36834TIP3 H267077 0.888 7.245 11.385 0.2650 0.0066 -2.4451 36835TIP3 OH267078 6.541 4.460 3.153 0.0455 0.2005 0.3307 36835TIP3 H167079 6.579 4.488 3.237 -0.9105 1.1540 0.4632 36835TIP3 H267080 6.486 4.533 3.126 -0.9823 -0.7843 -0.3110 36836TIP3 OH267081 7.069 9.232 1.816 0.3110 -0.0366 0.9231 36836TIP3 H167082 7.066 9.314 1.768 1.7569 0.5702 1.8192 36836TIP3 H267083 6.986 9.229 1.864 -0.4944 0.0498 -0.4040 36837TIP3 OH267084 5.155 1.867 0.909 -0.2197 0.4295 -0.1900 36837TIP3 H167085 5.111 1.805 0.966 2.3291 0.0896 1.5948 36837TIP3 H267086 5.132 1.839 0.820 -0.1143 -2.3867 0.5618 36838TIP3 OH267087 8.017 6.983 2.619 -0.0360 -0.0220 0.1229 36838TIP3 H167088 8.110 6.961 2.607 -0.2372 0.0012 -1.7643 36838TIP3 H267089 8.011 7.014 2.709 1.8301 0.1558 0.2242 36839TIP3 OH267090 6.225 8.176 3.898 0.4763 0.1284 -0.2460 36839TIP3 H167091 6.147 8.122 3.882 0.4672 0.3338 -0.9447 36839TIP3 H267092 6.297 8.126 3.861 1.0199 -0.9726 2.0989 36840TIP3 OH267093 7.073 0.764 0.858 0.0461 -0.1365 0.0218 36840TIP3 H167094 7.123 0.730 0.784 0.4285 -0.8530 0.5908 36840TIP3 H267095 7.140 0.789 0.922 -0.3015 -1.3155 0.8849 36841TIP3 OH267096 5.923 2.889 0.157 0.5780 0.2647 -0.0357 36841TIP3 H167097 5.948 2.837 0.081 0.9849 0.4575 -0.0344 36841TIP3 H267098 5.863 2.833 0.206 1.3305 -0.3565 0.1830 36842TIP3 OH267099 5.261 10.188 0.974 -0.5566 -0.1256 -0.1403 36842TIP3 H167100 5.322 10.172 0.902 -1.4286 -4.2045 -0.1766 36842TIP3 H267101 5.313 10.174 1.053 -0.4817 0.7346 -0.0218 36843TIP3 OH267102 7.623 11.314 11.206 -0.7712 0.3267 -0.5544 36843TIP3 H167103 7.568 11.357 11.271 -0.8630 -1.2727 0.4891 36843TIP3 H267104 7.565 11.294 11.133 -1.2407 -0.1099 -0.0573 36844TIP3 OH267105 9.573 9.386 1.270 0.8957 -0.1732 0.8176 36844TIP3 H167106 9.575 9.304 1.220 -0.6277 0.0461 0.3366 36844TIP3 H267107 9.665 9.407 1.285 1.4677 -0.1367 -2.0879 36845TIP3 OH267108 6.621 3.852 3.923 -0.0949 -0.3425 0.3442 36845TIP3 H167109 6.668 3.817 3.998 0.7046 2.1110 1.1065 36845TIP3 H267110 6.682 3.844 3.849 1.1183 1.5787 1.0453 36846TIP3 OH267111 9.849 11.115 2.037 0.0163 0.0107 0.4789 36846TIP3 H167112 9.880 11.028 2.009 0.4648 0.1294 0.5875 36846TIP3 H267113 9.754 11.107 2.040 0.0783 -0.6364 0.9946 36847TIP3 OH267114 1.661 10.288 1.981 0.0770 0.1775 0.0349 36847TIP3 H167115 1.688 10.205 1.942 0.9665 0.4195 0.1200 36847TIP3 H267116 1.630 10.264 2.068 -1.0859 -0.2501 -0.4727 36848TIP3 OH267117 11.072 7.695 3.464 -0.1130 -0.2888 -0.7403 36848TIP3 H167118 11.027 7.710 3.547 -0.1359 1.2065 -0.9979 36848TIP3 H267119 11.070 7.600 3.452 -1.1990 -0.4220 0.3540 36849TIP3 OH267120 7.054 1.926 4.618 0.2009 -0.5275 -0.4990 36849TIP3 H167121 7.135 1.957 4.578 -0.7524 -0.9034 -2.9033 36849TIP3 H267122 7.000 2.005 4.625 1.0306 -0.0877 2.0124 36850TIP3 OH267123 8.844 4.578 1.494 -0.0550 0.2144 -0.5411 36850TIP3 H167124 8.775 4.514 1.478 -0.8390 0.8785 0.0859 36850TIP3 H267125 8.924 4.526 1.495 -0.8027 -1.0232 1.4923 36851TIP3 OH267126 3.583 4.800 2.012 0.7591 -0.1446 0.1869 36851TIP3 H167127 3.562 4.755 2.094 1.7529 -0.3848 0.3245 36851TIP3 H267128 3.532 4.755 1.945 1.9616 -1.7122 0.2667 36852TIP3 OH267129 8.499 1.382 4.125 0.1707 -0.3154 0.2617 36852TIP3 H167130 8.501 1.467 4.081 -1.4272 -0.1037 0.5351 36852TIP3 H267131 8.583 1.377 4.170 0.5435 0.8499 -0.2417 36853TIP3 OH267132 5.584 7.651 12.577 -0.6457 0.5072 -0.4278 36853TIP3 H167133 5.517 7.602 12.529 -1.5905 0.8940 0.4577 36853TIP3 H267134 5.536 7.725 12.615 -0.2288 -0.4446 2.1373 36854TIP3 OH267135 9.202 8.981 3.612 -0.6486 -0.5085 0.6172 36854TIP3 H167136 9.175 9.025 3.692 0.7378 4.4562 -1.2503 36854TIP3 H267137 9.297 8.978 3.616 -0.6383 -2.4991 0.1084 36855TIP3 OH267138 6.600 3.408 3.237 0.0442 0.7437 0.5624 36855TIP3 H167139 6.548 3.338 3.197 -0.4988 2.4455 -1.9009 36855TIP3 H267140 6.689 3.393 3.205 -0.0971 1.2332 -0.0715 36856TIP3 OH267141 6.931 3.808 10.795 -0.0456 0.0167 0.2863 36856TIP3 H167142 7.005 3.830 10.739 -1.6866 1.5558 -1.4069 36856TIP3 H267143 6.950 3.851 10.879 0.5483 1.1857 -0.4331 36857TIP3 OH267144 5.870 10.466 1.279 -0.1226 -0.6398 0.4356 36857TIP3 H167145 5.832 10.549 1.310 0.3377 -0.1475 -0.2947 36857TIP3 H267146 5.964 10.483 1.275 0.0793 -1.5050 1.1658 36858TIP3 OH267147 11.129 3.172 0.043 0.5852 0.4049 -0.1530 36858TIP3 H167148 11.131 3.191 0.137 -2.1754 1.9010 -0.2909 36858TIP3 H267149 11.161 3.252 0.002 1.6978 -0.2141 -0.5314 36859TIP3 OH267150 3.059 11.575 1.048 0.1801 -0.2361 0.3622 36859TIP3 H167151 3.038 11.568 1.141 0.0366 1.9983 0.5617 36859TIP3 H267152 2.992 11.523 1.004 -0.8304 0.1164 1.4228 36860TIP3 OH267153 9.072 10.757 2.945 -0.8487 0.0197 -0.3909 36860TIP3 H167154 9.146 10.698 2.929 -0.0779 -0.4348 3.6628 36860TIP3 H267155 8.995 10.706 2.920 0.0266 -1.0206 -1.0596 36861TIP3 OH267156 7.174 2.389 2.251 -0.7395 0.1849 -0.4794 36861TIP3 H167157 7.198 2.417 2.163 0.9320 1.0260 0.2152 36861TIP3 H267158 7.158 2.470 2.299 0.2653 -0.1796 0.4989 36862TIP3 OH267159 11.133 1.680 1.544 -0.1138 -0.2856 0.7304 36862TIP3 H167160 11.060 1.741 1.538 0.7057 0.7054 0.5466 36862TIP3 H267161 11.113 1.613 1.479 -0.6533 0.2013 0.3855 36863TIP3 OH267162 8.801 2.774 12.976 -0.3582 -0.1483 0.1423 36863TIP3 H167163 8.803 2.862 12.939 0.7390 -0.1599 0.1520 36863TIP3 H267164 8.892 2.747 12.980 -0.7641 -2.3783 -2.4281 36864TIP3 OH267165 9.062 2.065 3.315 -0.3585 -0.4935 0.4379 36864TIP3 H167166 9.112 1.984 3.320 1.3586 0.4651 -0.1159 36864TIP3 H267167 9.108 2.126 3.373 -0.8707 0.4329 -0.0851 36865TIP3 OH267168 9.270 3.296 0.809 0.4514 0.1756 0.2899 36865TIP3 H167169 9.292 3.310 0.901 2.3265 -2.9987 0.4893 36865TIP3 H267170 9.182 3.332 0.799 -0.7713 -1.3459 3.9608 36866TIP3 OH267171 5.129 4.347 2.773 0.2063 -0.3671 -0.5431 36866TIP3 H167172 5.211 4.299 2.761 0.3618 0.0926 -1.3757 36866TIP3 H267173 5.067 4.304 2.715 -0.2484 -0.9085 0.3120 36867TIP3 OH267174 5.920 5.840 2.169 0.0828 -0.4030 0.0087 36867TIP3 H167175 5.887 5.793 2.092 -2.4540 3.2804 -1.4336 36867TIP3 H267176 5.847 5.838 2.232 -0.2922 1.7811 -0.2743 36868TIP3 OH267177 0.024 4.972 2.728 -0.3326 -0.3870 -0.3236 36868TIP3 H167178 -0.036 4.898 2.733 -0.4429 -0.3071 -0.4801 36868TIP3 H267179 0.102 4.937 2.685 -0.5890 -0.2785 -0.8882 36869TIP3 OH267180 0.119 0.447 3.372 -0.0680 -0.3044 0.0932 36869TIP3 H167181 0.041 0.456 3.427 0.6596 1.5030 0.9120 36869TIP3 H267182 0.087 0.406 3.292 -2.4217 2.6315 -0.6614 36870TIP3 OH267183 5.218 6.820 2.574 0.6386 -0.2722 -0.3456 36870TIP3 H167184 5.232 6.749 2.637 -0.3353 -0.0408 0.1531 36870TIP3 H267185 5.245 6.783 2.490 -3.3177 -2.6354 -0.8209 36871TIP3 OH267186 7.549 6.636 4.068 0.1257 -0.5060 0.0265 36871TIP3 H167187 7.567 6.720 4.110 0.2400 -0.5585 0.0849 36871TIP3 H267188 7.583 6.571 4.130 1.3686 -0.5430 -0.6612 36872TIP3 OH267189 9.764 4.516 2.898 0.2966 -0.3600 -0.6058 36872TIP3 H167190 9.828 4.470 2.953 0.3479 -0.9187 -1.1287 36872TIP3 H267191 9.683 4.466 2.907 -0.6338 1.3583 1.5044 36873TIP3 OH267192 7.877 2.204 0.082 0.4619 -0.2667 -0.0717 36873TIP3 H167193 7.794 2.157 0.089 0.0061 0.4549 -0.5539 36873TIP3 H267194 7.913 2.202 0.171 -0.6003 0.3563 0.3948 36874TIP3 OH267195 3.447 6.748 4.118 0.1777 0.1513 0.5606 36874TIP3 H167196 3.469 6.806 4.045 -1.2452 0.2620 0.1817 36874TIP3 H267197 3.408 6.671 4.077 -3.0764 1.2885 1.1990 36875TIP3 OH267198 9.275 3.664 4.508 -0.3530 0.7701 0.0078 36875TIP3 H167199 9.259 3.756 4.528 -0.9384 0.9462 -1.1593 36875TIP3 H267200 9.349 3.666 4.446 -2.3894 0.7639 -2.5897 36876TIP3 OH267201 5.211 2.974 2.694 -0.1581 0.1295 -0.0629 36876TIP3 H167202 5.139 2.923 2.658 0.2901 0.3527 -1.3378 36876TIP3 H267203 5.285 2.957 2.635 -0.5278 3.8070 -1.9192 36877TIP3 OH267204 6.208 1.791 2.176 0.4009 0.2701 0.4486 36877TIP3 H167205 6.253 1.708 2.193 0.3147 0.5553 2.3442 36877TIP3 H267206 6.119 1.766 2.154 0.6183 -0.1724 0.0561 36878TIP3 OH267207 3.909 11.628 2.736 0.1202 0.1873 -0.0807 36878TIP3 H167208 3.843 11.575 2.781 0.6332 -1.2804 -1.0037 36878TIP3 H267209 3.939 11.573 2.664 2.2984 0.8565 0.2459 36879TIP3 OH267210 9.377 9.260 3.787 -0.2632 -0.2761 -0.8901 36879TIP3 H167211 9.289 9.224 3.789 -0.5993 0.5512 0.4747 36879TIP3 H267212 9.406 9.260 3.878 2.3966 -3.3942 -1.5487 36880TIP3 OH267213 4.831 11.035 11.304 0.1987 -0.0603 0.8241 36880TIP3 H167214 4.805 11.126 11.320 -2.3137 -1.0088 2.7068 36880TIP3 H267215 4.783 11.010 11.226 1.3747 0.3625 -0.0621 36881TIP3 OH267216 11.608 2.850 11.454 0.2138 0.1200 0.8252 36881TIP3 H167217 11.531 2.820 11.503 0.8888 -0.2552 1.6689 36881TIP3 H267218 11.627 2.778 11.394 0.4750 -0.1949 1.2807 36882TIP3 OH267219 1.771 3.553 4.578 -0.2047 -0.2832 -0.5928 36882TIP3 H167220 1.774 3.545 4.674 1.0796 1.7035 -0.4098 36882TIP3 H267221 1.690 3.602 4.561 -0.2975 -0.4088 -0.5230 36883TIP3 OH267222 6.567 7.291 1.657 -0.0042 0.2149 -0.1441 36883TIP3 H167223 6.562 7.196 1.664 -0.8215 0.2215 -0.4697 36883TIP3 H267224 6.476 7.319 1.653 0.1386 0.7136 -3.6182 36884TIP3 OH267225 10.044 9.931 13.118 -0.0165 -0.6480 -0.5808 36884TIP3 H167226 10.053 10.019 13.081 -1.7220 -0.3042 -0.2659 36884TIP3 H267227 9.955 9.929 13.154 0.9434 -1.5200 1.9805 36885TIP3 OH267228 11.530 10.727 2.798 -1.0669 0.2767 -0.1244 36885TIP3 H167229 11.504 10.670 2.871 0.2675 -1.1936 -0.7350 36885TIP3 H267230 11.528 10.670 2.721 -0.5650 1.2977 -0.9157 36886TIP3 OH267231 2.663 1.572 3.711 -0.0703 0.0022 -0.4023 36886TIP3 H167232 2.655 1.551 3.804 0.3945 1.0375 -0.1128 36886TIP3 H267233 2.718 1.650 3.708 -1.9770 1.4265 -1.3732 36887TIP3 OH267234 3.550 5.310 12.100 -0.0927 0.7927 0.0097 36887TIP3 H167235 3.642 5.326 12.118 -0.2092 1.1775 0.2512 36887TIP3 H267236 3.545 5.307 12.004 0.3619 -0.3550 -0.0014 36888TIP3 OH267237 9.061 11.398 2.083 0.3508 0.0391 -0.1412 36888TIP3 H167238 9.024 11.323 2.037 0.1741 -0.6677 1.1190 36888TIP3 H267239 8.987 11.434 2.132 0.0739 1.9283 -1.7974 36889TIP3 OH267240 2.607 9.006 3.229 -0.1850 0.3113 -0.2461 36889TIP3 H167241 2.620 9.080 3.169 0.0649 -0.5830 -1.3125 36889TIP3 H267242 2.635 8.929 3.180 3.3262 -0.1748 2.1082 36890TIP3 OH267243 0.527 10.202 1.540 0.2032 -0.2320 -0.4532 36890TIP3 H167244 0.600 10.258 1.567 0.3072 -0.7161 0.3272 36890TIP3 H267245 0.566 10.140 1.479 0.1049 0.4840 -1.2523 36891TIP3 OH267246 8.453 11.250 2.577 -0.0999 -0.2239 0.2152 36891TIP3 H167247 8.456 11.159 2.547 -0.0764 -1.1400 2.7563 36891TIP3 H267248 8.401 11.296 2.511 0.5565 -1.8842 -1.5366 36892TIP3 OH267249 6.169 1.101 3.137 -0.0577 0.1194 0.4897 36892TIP3 H167250 6.096 1.062 3.186 1.8339 -2.8238 1.2847 36892TIP3 H267251 6.162 1.063 3.050 0.0102 0.5311 0.3044 36893TIP3 OH267252 6.609 9.690 4.441 -1.0424 0.0505 0.0103 36893TIP3 H167253 6.614 9.653 4.529 -1.5513 -0.9000 -0.3422 36893TIP3 H267254 6.669 9.765 4.443 1.1171 -1.5744 0.3970 36894TIP3 OH267255 4.863 5.069 12.184 -0.0174 0.4488 -0.5798 36894TIP3 H167256 4.861 5.005 12.113 1.9280 0.8275 -1.0292 36894TIP3 H267257 4.779 5.114 12.179 -1.1321 -1.5640 -0.6954 36895TIP3 OH267258 8.354 10.642 2.938 0.3352 0.6237 0.7129 36895TIP3 H167259 8.345 10.557 2.895 0.2330 1.8290 -1.8130 36895TIP3 H267260 8.406 10.695 2.877 -1.8921 3.2121 0.8472 36896TIP3 OH267261 2.053 3.857 11.344 0.3482 0.2094 -0.0581 36896TIP3 H167262 2.067 3.772 11.302 -0.5076 -0.4750 0.9779 36896TIP3 H267263 2.084 3.921 11.280 1.3162 -0.8886 -0.7328 36897TIP3 OH267264 2.461 0.272 4.664 -0.0354 -0.0214 0.1658 36897TIP3 H167265 2.373 0.280 4.626 0.0011 1.0134 0.2605 36897TIP3 H267266 2.519 0.307 4.596 0.1892 0.3090 0.5232 36898TIP3 OH267267 5.279 0.395 11.625 -0.2416 0.0615 0.5243 36898TIP3 H167268 5.365 0.382 11.665 -0.4480 1.5422 1.5076 36898TIP3 H267269 5.293 0.464 11.560 -0.7483 0.5495 0.9278 36899TIP3 OH267270 8.610 8.677 0.958 -0.3319 0.2700 0.1050 36899TIP3 H167271 8.667 8.632 0.895 -1.3836 0.8084 -1.3056 36899TIP3 H267272 8.622 8.631 1.040 1.5077 -0.1323 -0.3566 36900TIP3 OH267273 9.408 2.821 0.637 -0.0203 -0.2112 -0.4418 36900TIP3 H167274 9.426 2.912 0.659 0.2368 -0.1845 -0.7577 36900TIP3 H267275 9.417 2.817 0.542 0.0871 -0.5913 -0.4161 36901TIP3 OH267276 4.163 8.703 12.944 -0.0574 0.7272 0.3949 36901TIP3 H167277 4.159 8.760 12.867 2.6102 0.8545 0.2543 36901TIP3 H267278 4.222 8.747 13.005 1.2563 -1.3031 0.7251 36902TIP3 OH267279 7.960 0.640 4.068 -0.1658 0.3974 0.2433 36902TIP3 H167280 8.036 0.689 4.100 0.8800 0.5326 -2.1880 36902TIP3 H267281 7.996 0.554 4.044 -0.7641 0.4389 -0.8686 36903TIP3 OH267282 0.011 3.324 0.801 -0.6245 0.0847 0.5750 36903TIP3 H167283 -0.062 3.337 0.861 0.7927 0.1723 2.3603 36903TIP3 H267284 0.077 3.388 0.829 -0.0623 0.4425 -1.3769 36904TIP3 OH267285 2.106 0.554 3.380 0.6681 0.1572 0.0799 36904TIP3 H167286 2.139 0.473 3.420 0.6107 0.3477 0.5182 36904TIP3 H267287 2.174 0.579 3.318 0.1058 -0.9268 -1.0211 36905TIP3 OH267288 8.861 0.523 3.764 -0.3746 -0.2753 -0.1621 36905TIP3 H167289 8.855 0.605 3.813 -0.9521 0.4395 -1.3817 36905TIP3 H267290 8.893 0.460 3.827 0.5629 0.9993 0.6823 36906TIP3 OH267291 10.852 10.014 4.578 -0.2732 0.2527 -0.0618 36906TIP3 H167292 10.788 9.962 4.627 -1.2546 0.9601 -0.5548 36906TIP3 H267293 10.882 9.957 4.508 0.1684 -0.3253 0.5908 36907TIP3 OH267294 0.689 5.607 3.017 -0.2773 -0.1184 0.4130 36907TIP3 H167295 0.627 5.565 3.077 0.1479 2.3582 2.7571 36907TIP3 H267296 0.766 5.625 3.071 0.4014 1.6356 -1.0389 36908TIP3 OH267297 0.543 0.733 4.514 -0.0475 -0.2654 0.1876 36908TIP3 H167298 0.554 0.682 4.595 -2.8925 1.9015 2.1463 36908TIP3 H267299 0.575 0.820 4.537 -0.1527 0.1901 -1.3238 36909TIP3 OH267300 8.703 9.924 4.267 0.0028 -0.5707 0.0025 36909TIP3 H167301 8.786 9.889 4.234 0.8652 -0.2165 1.6954 36909TIP3 H267302 8.679 9.865 4.339 -0.5101 0.1059 0.3924 36910TIP3 OH267303 4.851 3.472 12.931 0.7489 0.4750 -0.0752 36910TIP3 H167304 4.825 3.563 12.913 0.2171 0.7595 1.8797 36910TIP3 H267305 4.915 3.452 12.863 0.5878 2.1822 -0.7971 36911TIP3 OH267306 11.201 3.138 4.043 0.0650 0.3196 -0.3013 36911TIP3 H167307 11.156 3.188 4.111 1.0520 2.1186 -0.8908 36911TIP3 H267308 11.141 3.139 3.968 -0.0709 0.3254 -0.1919 36912TIP3 OH267309 9.732 5.883 3.072 0.4231 0.3215 0.1691 36912TIP3 H167310 9.737 5.797 3.113 -0.3689 0.0248 -0.3304 36912TIP3 H267311 9.666 5.873 3.003 1.8235 0.7597 -1.3037 36913TIP3 OH267312 8.359 10.009 0.537 -0.7241 -0.1428 0.3075 36913TIP3 H167313 8.356 9.937 0.600 -1.6716 -1.9170 -1.6676 36913TIP3 H267314 8.435 9.990 0.483 1.2367 2.3937 1.9289 36914TIP3 OH267315 10.251 9.453 3.071 0.1707 0.2665 -0.2863 36914TIP3 H167316 10.257 9.365 3.110 -1.8708 0.5267 0.7221 36914TIP3 H267317 10.265 9.513 3.145 0.4858 0.8116 -0.7755 36915TIP3 OH267318 9.609 3.793 3.530 0.1094 -0.1134 -0.3688 36915TIP3 H167319 9.678 3.851 3.499 -0.1518 -0.7800 -2.3301 36915TIP3 H267320 9.650 3.741 3.599 1.6082 -0.4997 -1.5044 36916TIP3 OH267321 8.431 1.550 3.730 0.5552 -0.4506 -0.2040 36916TIP3 H167322 8.523 1.572 3.745 -0.1760 1.7043 1.5853 36916TIP3 H267323 8.418 1.563 3.636 2.3342 -2.1043 -0.7516 36917TIP3 OH267324 7.022 6.420 4.473 0.1438 0.3240 0.3460 36917TIP3 H167325 6.955 6.389 4.412 1.5599 1.7145 -2.0615 36917TIP3 H267326 7.094 6.357 4.463 0.0827 0.1058 1.2252 36918TIP3 OH267327 1.113 1.785 4.404 0.0034 -0.1729 0.2386 36918TIP3 H167328 1.133 1.796 4.497 -1.0981 1.2073 0.3516 36918TIP3 H267329 1.187 1.736 4.369 1.0933 0.4525 1.5737 36919TIP3 OH267330 10.087 0.210 10.521 -0.0382 0.1385 0.5467 36919TIP3 H167331 10.143 0.244 10.591 1.6306 -1.6656 0.1891 36919TIP3 H267332 10.049 0.130 10.557 0.5949 -0.6433 -0.4642 36920TIP3 OH267333 10.366 0.414 1.486 0.5543 0.4019 0.5008 36920TIP3 H167334 10.360 0.509 1.499 -0.5656 0.4798 -0.4072 36920TIP3 H267335 10.426 0.404 1.412 -0.8432 0.5618 -0.7218 36921TIP3 OH267336 11.061 7.745 13.340 0.1984 -0.0377 -0.8015 36921TIP3 H167337 10.989 7.713 13.393 1.0204 -2.4130 -1.0235 36921TIP3 H267338 11.055 7.696 13.258 -0.1759 2.5106 -2.4309 36922TIP3 OH267339 6.710 7.285 5.039 -0.6558 -0.8647 -0.0340 36922TIP3 H167340 6.638 7.329 5.085 0.9084 1.5898 0.2437 36922TIP3 H267341 6.712 7.197 5.077 -3.1317 -0.8406 0.3220 36923TIP3 OH267342 3.736 3.835 11.823 0.2437 0.1023 0.3650 36923TIP3 H167343 3.830 3.853 11.825 0.3843 -0.4301 -0.7935 36923TIP3 H267344 3.725 3.757 11.877 0.7233 -0.8638 -0.9003 36924TIP3 OH267345 10.810 5.202 5.297 0.3426 -0.5230 -0.4438 36924TIP3 H167346 10.874 5.140 5.263 1.8436 0.6184 0.1691 36924TIP3 H267347 10.839 5.287 5.263 -0.7585 0.0529 -0.0093 36925TIP3 OH267348 1.789 2.341 11.880 0.5941 0.4168 -0.5176 36925TIP3 H167349 1.717 2.345 11.943 1.2243 1.6204 0.1622 36925TIP3 H267350 1.842 2.267 11.909 -0.0397 -0.1036 -0.6689 36926TIP3 OH267351 11.326 10.562 4.289 -0.5189 0.3645 0.0328 36926TIP3 H167352 11.379 10.483 4.286 -1.2884 -0.1360 -0.8915 36926TIP3 H267353 11.286 10.560 4.376 0.7154 0.6025 0.6351 36927TIP3 OH267354 2.288 1.787 1.566 0.0465 0.5364 -0.0753 36927TIP3 H167355 2.255 1.841 1.494 1.0216 -0.9042 -1.6756 36927TIP3 H267356 2.209 1.749 1.605 -0.4584 -1.7616 -2.9702 36928TIP3 OH267357 6.939 11.196 3.551 -0.1994 0.2898 -0.7194 36928TIP3 H167358 7.026 11.234 3.542 -0.5953 1.2104 -0.8514 36928TIP3 H267359 6.901 11.202 3.463 -0.8040 0.9572 -0.4241 36929TIP3 OH267360 9.445 9.949 2.167 -0.4561 -0.2108 -0.2474 36929TIP3 H167361 9.494 9.923 2.089 -1.3140 -1.0785 -0.5296 36929TIP3 H267362 9.413 9.866 2.204 -0.1918 0.1978 0.9474 36930TIP3 OH267363 5.958 9.037 3.777 0.1037 0.0591 -0.0190 36930TIP3 H167364 6.048 9.018 3.752 0.1880 -1.8451 1.4565 36930TIP3 H267365 5.965 9.085 3.860 -0.2369 -0.0021 0.0464 36931TIP3 OH267366 2.241 9.557 2.072 0.0094 -0.0711 0.5706 36931TIP3 H167367 2.319 9.553 2.016 0.1994 -1.0477 0.8844 36931TIP3 H267368 2.275 9.574 2.160 -0.2397 0.8168 0.5001 36932TIP3 OH267369 4.693 4.993 3.638 0.2086 0.3398 0.3346 36932TIP3 H167370 4.764 4.987 3.574 -0.3043 0.7460 -0.2816 36932TIP3 H267371 4.682 4.903 3.669 -0.3359 -0.1146 -1.0558 36933TIP3 OH267372 7.605 0.838 4.242 0.4402 0.4694 -0.1961 36933TIP3 H167373 7.643 0.828 4.154 -0.4847 1.4608 -0.7280 36933TIP3 H267374 7.527 0.784 4.240 1.1702 -0.6513 0.5177 36934TIP3 OH267375 3.496 10.634 0.235 0.0833 0.0867 0.0733 36934TIP3 H167376 3.561 10.568 0.257 0.2975 0.0633 -0.6108 36934TIP3 H267377 3.415 10.601 0.275 0.2695 -0.3938 0.0663 36935TIP3 OH267378 0.354 7.097 0.324 -0.1561 0.0660 -0.2063 36935TIP3 H167379 0.404 7.018 0.305 0.9677 0.6442 0.3062 36935TIP3 H267380 0.361 7.150 0.245 1.8417 1.0657 0.5847 36936TIP3 OH267381 9.764 0.996 3.023 0.1759 0.6698 -0.5139 36936TIP3 H167382 9.699 1.066 3.017 -0.2070 0.2656 -1.4509 36936TIP3 H267383 9.827 1.025 3.089 -0.4238 1.5159 -0.3099 36937TIP3 OH267384 7.252 10.835 0.657 0.1505 0.4988 -0.0438 36937TIP3 H167385 7.207 10.896 0.598 -0.8904 -0.2085 -0.0023 36937TIP3 H267386 7.295 10.893 0.721 -2.0377 1.2073 0.8741 36938TIP3 OH267387 0.362 1.270 3.380 0.4735 -0.5365 0.2348 36938TIP3 H167388 0.331 1.359 3.360 1.4037 -0.4942 -1.2169 36938TIP3 H267389 0.320 1.248 3.463 -3.2338 -0.4278 -1.4211 36939TIP3 OH267390 2.569 10.968 3.359 0.2542 -0.1800 0.0751 36939TIP3 H167391 2.655 10.966 3.403 -0.4386 0.5075 1.5245 36939TIP3 H267392 2.590 10.960 3.266 2.0015 1.2505 0.2827 36940TIP3 OH267393 7.502 1.152 2.122 0.3712 0.0611 -0.0218 36940TIP3 H167394 7.538 1.091 2.186 0.8108 0.6165 0.2708 36940TIP3 H267395 7.557 1.141 2.045 0.6937 0.3677 0.1649 36941TIP3 OH267396 2.622 5.517 2.346 -0.5817 -0.4683 -0.3194 36941TIP3 H167397 2.645 5.449 2.283 -1.8733 -1.6375 0.4289 36941TIP3 H267398 2.637 5.478 2.431 -0.0420 0.6764 0.1392 36942TIP3 OH267399 3.668 1.207 0.113 0.2485 0.0225 -0.0454 36942TIP3 H167400 3.639 1.242 0.197 -1.1191 -0.5094 -0.2744 36942TIP3 H267401 3.763 1.217 0.115 0.1015 1.7739 0.7712 36943TIP3 OH267402 0.606 9.659 4.620 -0.0399 -0.1741 -0.5095 36943TIP3 H167403 0.595 9.740 4.669 -0.0820 -0.1693 -0.5268 36943TIP3 H267404 0.613 9.591 4.687 1.1539 -0.0253 -0.4552 36944TIP3 OH267405 0.052 4.520 3.835 -0.3604 0.4807 -0.1155 36944TIP3 H167406 -0.009 4.476 3.895 -1.4162 1.3115 -0.5294 36944TIP3 H267407 0.003 4.528 3.753 1.4295 -1.5900 -1.4976 36945TIP3 OH267408 9.133 6.856 11.665 0.4584 0.1725 0.1691 36945TIP3 H167409 9.132 6.947 11.636 -0.9864 -0.1250 -0.7730 36945TIP3 H267410 9.097 6.858 11.754 2.0783 0.7083 0.8499 36946TIP3 OH267411 0.439 1.913 4.220 0.4148 -0.8779 -0.0103 36946TIP3 H167412 0.534 1.914 4.206 0.3382 -0.2048 -0.5455 36946TIP3 H267413 0.407 1.847 4.158 0.4422 -0.4514 -0.4825 36947TIP3 OH267414 6.475 10.450 3.284 -0.1948 0.2941 -0.2528 36947TIP3 H167415 6.472 10.371 3.337 0.2094 0.4316 -0.0133 36947TIP3 H267416 6.564 10.451 3.248 -1.3029 -1.3625 -3.3914 36948TIP3 OH267417 6.761 9.460 3.140 0.6411 -0.2468 0.7237 36948TIP3 H167418 6.809 9.489 3.063 0.2639 2.7149 1.4868 36948TIP3 H267419 6.697 9.397 3.106 2.0516 -0.8490 -0.9655 36949TIP3 OH267420 0.707 7.378 1.239 0.0922 0.5395 0.0659 36949TIP3 H167421 0.712 7.399 1.332 -1.0401 -0.1637 0.2970 36949TIP3 H267422 0.630 7.322 1.231 1.5149 -1.3730 -0.9231 36950TIP3 OH267423 11.144 10.872 0.655 -0.1247 -0.0649 0.2420 36950TIP3 H167424 11.213 10.809 0.637 -0.0613 0.5377 -1.9209 36950TIP3 H267425 11.168 10.949 0.603 -1.2520 0.9974 1.2249 36951TIP3 OH267426 4.892 6.129 8.762 0.2045 0.0336 0.0335 36951TIP3 H167427 4.963 6.140 8.698 0.9117 4.2229 1.2238 36951TIP3 H267428 4.812 6.147 8.712 0.4993 0.5885 -0.2448 36952TIP3 OH267429 11.297 1.742 4.042 -0.4177 0.2978 0.1472 36952TIP3 H167430 11.335 1.707 3.961 0.3559 0.4130 0.4463 36952TIP3 H267431 11.261 1.827 4.017 0.7135 0.7936 0.1061 36953TIP3 OH267432 10.533 1.797 3.630 -0.2670 0.1348 -0.2171 36953TIP3 H167433 10.524 1.735 3.557 -1.5606 0.3047 -0.2316 36953TIP3 H267434 10.593 1.755 3.690 0.8332 -0.0118 -1.3798 36954TIP3 OH267435 7.100 7.217 0.846 -0.0133 0.0025 0.0436 36954TIP3 H167436 7.029 7.152 0.845 -0.3722 0.3865 -0.5458 36954TIP3 H267437 7.100 7.251 0.935 0.1451 -0.7604 0.3473 36955TIP3 OH267438 10.887 9.213 2.198 0.1720 -0.0299 -0.4653 36955TIP3 H167439 10.857 9.122 2.208 1.4164 -0.5401 -1.0625 36955TIP3 H267440 10.866 9.235 2.107 0.2375 0.1381 -0.4402 36956TIP3 OH267441 3.033 2.883 4.229 -1.0608 -0.0493 0.1640 36956TIP3 H167442 3.050 2.964 4.181 -2.7153 0.3031 0.1008 36956TIP3 H267443 3.022 2.817 4.161 -2.2607 0.2175 0.0765 36957TIP3 OH267444 8.537 2.921 3.601 -0.5863 0.0785 0.5931 36957TIP3 H167445 8.582 2.904 3.684 1.7060 -0.8386 -0.7372 36957TIP3 H267446 8.546 3.016 3.588 -0.5068 0.1519 1.1582 36958TIP3 OH267447 5.223 7.968 0.939 0.2030 -0.3205 -0.1679 36958TIP3 H167448 5.194 7.899 0.999 -0.8715 -1.5081 -1.9390 36958TIP3 H267449 5.178 7.949 0.857 0.6353 1.9660 -1.0162 36959TIP3 OH267450 8.914 0.680 2.839 -0.1864 -0.2166 -0.6743 36959TIP3 H167451 8.991 0.628 2.858 -2.2002 -3.3247 -0.3459 36959TIP3 H267452 8.925 0.760 2.891 0.8627 -2.4207 2.8109 36960TIP3 OH267453 11.536 10.099 2.064 -0.0558 -0.3571 0.6283 36960TIP3 H167454 11.449 10.122 2.095 -0.1345 2.3341 -1.2482 36960TIP3 H267455 11.561 10.172 2.007 2.7269 -1.8664 -0.2577 36961TIP3 OH267456 3.847 6.621 4.019 -0.4023 -0.2449 -0.6862 36961TIP3 H167457 3.940 6.642 4.020 -0.8307 1.7965 0.2161 36961TIP3 H267458 3.819 6.639 3.929 -0.1872 0.4032 -0.6246 36962TIP3 OH267459 9.941 10.698 4.158 -0.2736 -0.0468 -0.1426 36962TIP3 H167460 9.945 10.609 4.122 -0.4940 -0.3233 0.4999 36962TIP3 H267461 9.997 10.750 4.100 0.0228 -0.6453 -0.4019 36963TIP3 OH267462 10.230 10.069 2.362 0.5644 -0.2866 -0.2878 36963TIP3 H167463 10.288 10.069 2.438 0.9533 -1.6291 -0.5557 36963TIP3 H267464 10.258 10.144 2.311 -0.9368 1.8185 1.7605 36964TIP3 OH267465 1.846 0.097 0.265 -0.3399 -0.3116 0.2688 36964TIP3 H167466 1.906 0.102 0.191 -0.6275 0.9424 0.0934 36964TIP3 H267467 1.793 0.019 0.247 -0.8140 0.3045 -1.1807 36965TIP3 OH267468 8.352 5.178 3.977 -0.2756 -0.0227 0.3645 36965TIP3 H167469 8.379 5.250 4.034 0.7495 -0.4456 0.4258 36965TIP3 H267470 8.409 5.105 4.001 -0.3745 -0.4518 -0.6344 36966TIP3 OH267471 9.564 7.763 2.103 -0.3800 0.1292 0.0619 36966TIP3 H167472 9.568 7.675 2.141 0.9171 0.4522 0.7395 36966TIP3 H267473 9.561 7.822 2.178 0.9359 0.7308 -0.3175 36967TIP3 OH267474 10.247 9.917 4.254 0.1781 -0.5833 0.7934 36967TIP3 H167475 10.202 9.989 4.299 1.0548 0.9575 -0.6729 36967TIP3 H267476 10.216 9.838 4.298 -0.7190 0.6872 2.5593 36968TIP3 OH267477 4.712 7.294 12.203 -0.7966 0.4729 0.1527 36968TIP3 H167478 4.792 7.242 12.200 0.0040 1.4381 2.3973 36968TIP3 H267479 4.656 7.248 12.266 -0.2316 2.0155 1.8690 36969TIP3 OH267480 3.699 3.850 3.950 0.1764 -0.5499 0.5106 36969TIP3 H167481 3.689 3.879 3.860 -1.4622 -4.0049 -0.5948 36969TIP3 H267482 3.626 3.890 3.997 -0.2422 -0.4604 -0.2076 36970TIP3 OH267483 1.234 9.078 9.480 0.0750 -0.5743 0.5660 36970TIP3 H167484 1.170 9.099 9.548 -0.0559 0.4250 0.1472 36970TIP3 H267485 1.319 9.100 9.519 0.0602 -0.6798 0.6586 36971TIP3 OH267486 11.138 11.259 2.580 0.4296 -0.1024 -0.3167 36971TIP3 H167487 11.127 11.200 2.655 -1.3121 -0.5691 -0.8901 36971TIP3 H267488 11.114 11.206 2.504 -0.0376 0.9881 -0.9634 36972TIP3 OH267489 7.519 1.401 1.551 -0.5749 -0.5637 0.1401 36972TIP3 H167490 7.501 1.492 1.530 0.2818 -0.2411 0.7365 36972TIP3 H267491 7.606 1.402 1.591 -1.2157 -1.4086 1.6447 36973TIP3 OH267492 6.211 9.867 0.479 -0.1903 0.1207 -0.1115 36973TIP3 H167493 6.216 9.814 0.399 -1.3061 -0.3850 0.1327 36973TIP3 H267494 6.175 9.951 0.449 -0.0640 0.1347 -0.2279 36974TIP3 OH267495 1.225 5.169 3.160 -0.0147 -0.5859 -0.6191 36974TIP3 H167496 1.149 5.116 3.185 0.1238 -0.3371 0.4061 36974TIP3 H267497 1.255 5.207 3.243 -0.3194 1.3804 -1.3380 36975TIP3 OH267498 9.073 1.523 2.908 1.2041 0.1432 -0.1111 36975TIP3 H167499 9.084 1.618 2.919 1.9824 0.0169 0.2717 36975TIP3 H267500 9.110 1.485 2.988 1.0372 -0.4882 -0.3321 36976TIP3 OH267501 6.764 9.133 9.247 0.3517 -0.5572 0.0909 36976TIP3 H167502 6.820 9.074 9.196 1.3325 -0.7792 1.3605 36976TIP3 H267503 6.686 9.146 9.193 0.7563 -1.8527 -0.8426 36977TIP3 OH267504 3.034 0.879 3.384 0.0262 -0.1473 -0.6367 36977TIP3 H167505 2.956 0.830 3.357 -0.3676 0.7168 -1.1070 36977TIP3 H267506 3.106 0.835 3.339 0.3334 -2.9768 2.2452 36978TIP3 OH267507 9.354 5.064 13.028 -0.2103 -0.1638 -0.5006 36978TIP3 H167508 9.273 5.029 13.066 0.5237 -0.9777 0.3666 36978TIP3 H267509 9.344 5.052 12.934 -0.9681 -0.5457 -0.3781 36979TIP3 OH267510 1.755 3.351 4.405 0.2525 0.2351 0.1167 36979TIP3 H167511 1.662 3.331 4.417 0.5538 -0.6298 1.2570 36979TIP3 H267512 1.770 3.427 4.461 0.3311 0.0415 0.3647 36980TIP3 OH267513 7.647 11.020 1.439 0.1959 0.2965 -0.2002 36980TIP3 H167514 7.631 10.959 1.512 -0.9728 1.6569 0.7350 36980TIP3 H267515 7.738 11.047 1.451 0.7977 -1.3491 -0.7351 36981TIP3 OH267516 11.330 3.325 12.574 -0.0834 -0.0380 -0.2718 36981TIP3 H167517 11.238 3.343 12.591 0.0968 2.4705 -1.4977 36981TIP3 H267518 11.367 3.410 12.549 2.6305 -0.9168 0.4091 36982TIP3 OH267519 5.519 10.302 3.282 -0.4075 0.3778 0.1958 36982TIP3 H167520 5.463 10.235 3.244 1.6764 -0.2942 -1.9460 36982TIP3 H267521 5.503 10.380 3.229 -0.3633 0.5731 0.4698 36983TIP3 OH267522 1.966 7.095 13.552 0.2093 0.1520 0.2392 36983TIP3 H167523 1.933 7.185 13.560 0.1870 0.3216 -1.3624 36983TIP3 H267524 1.914 7.057 13.480 0.7070 -0.9151 0.4232 36984TIP3 OH267525 11.361 0.093 13.599 -0.2752 0.1287 0.0144 36984TIP3 H167526 11.431 0.067 13.539 -1.2651 -1.3073 -0.5876 36984TIP3 H267527 11.356 0.188 13.591 0.0718 0.0373 -1.6891 36985TIP3 OH267528 7.716 9.408 1.227 -0.2888 0.1631 -0.7118 36985TIP3 H167529 7.805 9.374 1.235 -0.0039 0.5187 -2.1404 36985TIP3 H267530 7.728 9.502 1.211 -0.9050 0.1645 -1.1944 36986TIP3 OH267531 10.494 3.889 2.382 0.5315 0.0457 0.1231 36986TIP3 H167532 10.569 3.947 2.395 2.0940 -1.4386 -1.6783 36986TIP3 H267533 10.455 3.919 2.300 1.7662 -1.7832 -1.1918 36987TIP3 OH267534 5.523 11.188 10.657 0.0733 -0.3480 -0.6820 36987TIP3 H167535 5.540 11.275 10.694 0.1022 -1.2046 1.4308 36987TIP3 H267536 5.428 11.177 10.664 -0.0355 -0.1679 -1.7438 36988TIP3 OH267537 11.387 11.271 4.060 -0.2592 0.6364 -1.0059 36988TIP3 H167538 11.343 11.319 3.990 -1.2100 -0.0641 -0.9046 36988TIP3 H267539 11.477 11.304 4.059 -0.3183 0.8130 -2.3923 36989TIP3 OH267540 2.875 1.157 3.061 0.4164 -0.0220 0.1435 36989TIP3 H167541 2.890 1.072 3.020 0.8516 0.1534 -0.0548 36989TIP3 H267542 2.806 1.139 3.126 0.6529 -0.5682 0.2505 36990TIP3 OH267543 3.223 9.993 4.806 0.0424 0.2998 0.0943 36990TIP3 H167544 3.160 9.993 4.878 0.8390 -1.7117 0.8783 36990TIP3 H267545 3.226 9.902 4.777 1.3423 0.6744 -1.0336 36991TIP3 OH267546 5.491 0.737 0.315 1.0480 0.8971 -0.0661 36991TIP3 H167547 5.539 0.759 0.395 0.6538 2.8605 -0.3298 36991TIP3 H267548 5.558 0.699 0.258 1.2186 -1.1421 1.3457 36992TIP3 OH267549 1.808 1.832 5.433 0.3391 -0.1562 0.1674 36992TIP3 H167550 1.863 1.755 5.447 -0.4817 -0.5315 1.5892 36992TIP3 H267551 1.835 1.866 5.348 2.3763 -0.6159 0.5782 36993TIP3 OH267552 4.397 1.012 10.404 0.0378 0.3563 0.1290 36993TIP3 H167553 4.407 0.929 10.358 0.0763 -0.0376 0.8411 36993TIP3 H267554 4.350 0.989 10.484 2.0102 0.6593 1.4177 36994TIP3 OH267555 11.180 0.359 1.336 0.3489 0.1532 0.0480 36994TIP3 H167556 11.267 0.379 1.371 -0.8397 2.1375 2.1990 36994TIP3 H267557 11.137 0.311 1.406 -0.3171 -0.8310 -1.0013 36995TIP3 OH267558 10.082 9.432 4.402 -1.1273 -0.1261 -0.3206 36995TIP3 H167559 10.163 9.451 4.450 -0.4451 -1.2217 -0.9647 36995TIP3 H267560 10.036 9.369 4.457 -0.3291 -1.4086 -1.0645 36996TIP3 OH267561 0.382 4.483 4.267 -0.1436 -0.5788 -0.4580 36996TIP3 H167562 0.478 4.486 4.275 0.2219 1.3838 -3.7390 36996TIP3 H267563 0.365 4.408 4.210 -0.3424 0.1571 -1.3926 36997TIP3 OH267564 5.534 9.856 1.656 0.1140 0.6308 -0.0445 36997TIP3 H167565 5.550 9.863 1.750 -2.4538 1.7864 0.4006 36997TIP3 H267566 5.551 9.764 1.635 1.5230 0.5248 1.3360 36998TIP3 OH267567 6.054 10.746 12.090 -0.1585 -0.1834 -0.3444 36998TIP3 H167568 6.002 10.814 12.131 0.5088 0.0000 0.2173 36998TIP3 H267569 6.128 10.793 12.051 0.3203 -0.5889 0.0688 36999TIP3 OH267570 1.386 6.357 3.737 -0.3725 -0.0346 0.0958 36999TIP3 H167571 1.458 6.294 3.734 0.1976 0.5305 1.2607 36999TIP3 H267572 1.335 6.333 3.814 -0.7076 0.3356 -0.0044 37000TIP3 OH267573 11.009 6.049 2.099 0.2007 0.1397 0.6658 37000TIP3 H167574 10.950 6.009 2.161 0.6381 1.1053 1.7409 37000TIP3 H267575 11.094 6.052 2.144 0.8435 -0.3141 -0.4618 37001TIP3 OH267576 8.561 5.613 4.429 0.1776 0.1270 0.8294 37001TIP3 H167577 8.644 5.599 4.473 -0.2247 3.2251 2.9232 37001TIP3 H267578 8.495 5.577 4.488 -0.0796 -1.4222 -0.3469 37002TIP3 OH267579 1.959 4.100 1.955 -0.3132 0.0703 -0.2775 37002TIP3 H167580 1.981 4.193 1.951 0.6670 -0.1308 0.0347 37002TIP3 H267581 1.997 4.070 2.038 1.1020 -1.0151 -1.2657 37003TIP3 OH267582 7.701 3.244 2.242 -0.4116 0.2084 -0.1457 37003TIP3 H167583 7.776 3.300 2.222 -0.0173 -0.2704 -0.0221 37003TIP3 H267584 7.644 3.252 2.165 -0.5880 1.1437 0.0666 37004TIP3 OH267585 1.408 2.531 3.183 0.1188 0.3476 -0.1033 37004TIP3 H167586 1.425 2.502 3.273 1.4938 -0.3011 -0.5442 37004TIP3 H267587 1.399 2.450 3.133 0.6915 0.6930 -0.7820 37005TIP3 OH267588 5.977 11.534 3.974 0.2134 0.0497 -0.2469 37005TIP3 H167589 6.065 11.572 3.982 0.5890 -0.6865 -0.7240 37005TIP3 H267590 5.987 11.466 3.907 -0.5850 -0.4670 0.1516 37006TIP3 OH267591 6.240 0.113 10.545 0.3585 0.0425 0.5877 37006TIP3 H167592 6.198 0.035 10.510 -1.0757 0.6446 0.8987 37006TIP3 H267593 6.289 0.082 10.621 -0.8300 -0.4393 1.1753 37007TIP3 OH267594 7.985 8.086 11.288 0.5408 -0.2727 -0.2190 37007TIP3 H167595 8.050 8.155 11.279 0.4113 -0.1610 -0.3016 37007TIP3 H267596 7.924 8.120 11.354 1.1309 -0.8078 0.6187 37008TIP3 OH267597 7.239 7.341 0.232 -0.3041 0.4285 0.0167 37008TIP3 H167598 7.239 7.414 0.294 2.3145 0.5117 0.0060 37008TIP3 H267599 7.175 7.280 0.269 0.9854 0.5667 2.7677 37009TIP3 OH267600 2.149 1.931 1.386 -0.2751 -0.2539 -0.2305 37009TIP3 H167601 2.155 1.967 1.475 -1.4859 -2.0436 0.6220 37009TIP3 H267602 2.123 2.006 1.332 2.3962 1.3295 0.5121 37010TIP3 OH267603 5.772 1.922 11.064 -0.0246 -0.1455 -0.9353 37010TIP3 H167604 5.695 1.945 11.116 1.1273 0.7582 0.4596 37010TIP3 H267605 5.763 1.828 11.048 -0.4150 -0.4940 1.0123 37011TIP3 OH267606 8.533 8.379 10.641 0.3353 0.2809 0.1972 37011TIP3 H167607 8.477 8.402 10.567 0.4483 1.0837 0.3499 37011TIP3 H267608 8.473 8.374 10.715 0.5516 2.1036 0.5550 37012TIP3 OH267609 9.101 11.554 11.864 0.0619 0.2121 0.0965 37012TIP3 H167610 9.124 11.588 11.777 -1.2467 -0.5389 -0.5807 37012TIP3 H267611 9.079 11.632 11.915 -1.3750 0.5357 -0.9588 37013TIP3 OH267612 9.927 10.063 10.963 0.1800 -0.0893 0.2413 37013TIP3 H167613 9.914 10.013 10.882 0.2223 0.0840 0.1288 37013TIP3 H267614 9.998 10.018 11.008 1.0056 0.5437 -0.3997 37014TIP3 OH267615 4.612 10.117 0.851 0.0563 0.2063 -0.8119 37014TIP3 H167616 4.561 10.075 0.782 -1.8085 2.0625 -0.6574 37014TIP3 H267617 4.703 10.094 0.831 -0.5598 -0.5478 -2.9886 37015TIP3 OH267618 6.451 2.744 1.010 0.0141 -0.5596 -0.0684 37015TIP3 H167619 6.375 2.689 1.033 -0.9139 1.1436 1.1725 37015TIP3 H267620 6.496 2.759 1.093 1.1984 -0.7648 -0.6485 37016TIP3 OH267621 9.021 10.341 4.693 -0.4234 0.6037 0.3115 37016TIP3 H167622 8.978 10.320 4.610 0.8762 0.9019 -0.4701 37016TIP3 H267623 9.107 10.375 4.667 -0.0264 0.7765 1.7838 37017TIP3 OH267624 0.477 3.845 1.237 0.0904 -0.4825 -0.1494 37017TIP3 H167625 0.562 3.802 1.241 0.1321 -0.4633 -0.6871 37017TIP3 H267626 0.481 3.914 1.303 0.8891 0.2192 -0.9174 37018TIP3 OH267627 1.162 5.849 2.968 -0.2442 0.7450 0.2926 37018TIP3 H167628 1.225 5.829 2.899 0.6451 -0.0563 1.2946 37018TIP3 H267629 1.117 5.766 2.983 -0.0819 0.7765 0.9988 37019TIP3 OH267630 5.008 2.796 2.564 0.0481 0.2442 0.8644 37019TIP3 H167631 5.013 2.728 2.631 -0.6689 0.3589 1.0345 37019TIP3 H267632 4.917 2.827 2.566 -0.3017 -0.5455 -0.9413 37020TIP3 OH267633 3.936 3.094 2.688 -0.0366 0.5174 -0.3215 37020TIP3 H167634 3.932 3.001 2.669 -1.3288 0.2567 1.0083 37020TIP3 H267635 3.984 3.100 2.771 -1.4574 0.8436 0.5091 37021TIP3 OH267636 9.735 7.072 12.617 0.1853 0.0254 -0.1484 37021TIP3 H167637 9.733 7.077 12.712 -1.4368 -3.7652 0.2107 37021TIP3 H267638 9.785 6.991 12.599 -0.8843 -0.2044 -2.4079 37022TIP3 OH267639 1.750 8.639 0.486 0.5073 -0.2250 -0.1506 37022TIP3 H167640 1.680 8.661 0.425 0.3654 -0.2629 -0.0032 37022TIP3 H267641 1.826 8.689 0.456 0.7443 -1.0532 -1.0035 37023TIP3 OH267642 1.195 5.771 11.115 0.1865 0.3968 0.3033 37023TIP3 H167643 1.117 5.715 11.121 1.2323 -1.5551 -2.5930 37023TIP3 H267644 1.161 5.854 11.082 -0.7029 -0.4343 -0.9645 37024TIP3 OH267645 10.112 2.006 1.507 0.4586 0.6686 0.1899 37024TIP3 H167646 10.081 2.017 1.417 0.1507 -1.0648 0.0574 37024TIP3 H267647 10.189 2.062 1.512 -0.7805 2.5443 -0.4575 37025TIP3 OH267648 11.041 8.382 5.223 -0.2999 0.2619 0.1473 37025TIP3 H167649 10.995 8.388 5.140 -0.1962 -0.8618 -0.0051 37025TIP3 H267650 11.098 8.306 5.214 0.9397 1.0848 0.6520 37026TIP3 OH267651 5.269 0.636 13.275 -0.1358 -0.2330 -0.3565 37026TIP3 H167652 5.344 0.663 13.328 0.1016 -2.3974 0.5040 37026TIP3 H267653 5.231 0.563 13.323 -1.8809 -0.1854 -1.5729 37027TIP3 OH267654 3.105 5.102 1.064 0.1856 0.2974 -0.0378 37027TIP3 H167655 3.183 5.118 1.010 -1.4072 -1.3668 -3.0816 37027TIP3 H267656 3.095 5.007 1.065 -0.3244 0.3093 2.6776 37028TIP3 OH267657 0.468 7.694 12.173 0.1783 0.2940 0.2270 37028TIP3 H167658 0.473 7.667 12.082 -0.9984 -1.3744 0.6023 37028TIP3 H267659 0.556 7.681 12.208 0.0822 -1.4791 -0.0860 37029TIP3 OH267660 3.973 1.684 0.742 0.1056 0.2424 -0.1873 37029TIP3 H167661 4.041 1.642 0.794 1.1709 0.7540 -1.1415 37029TIP3 H267662 3.892 1.639 0.768 0.6652 0.1696 1.5497 37030TIP3 OH267663 6.970 0.764 10.390 -0.2499 -0.2953 0.3155 37030TIP3 H167664 6.891 0.816 10.373 -0.4064 -0.7323 -0.3247 37030TIP3 H267665 7.008 0.804 10.468 -0.5985 0.5139 0.0868 37031TIP3 OH267666 6.988 5.576 1.210 -0.4201 0.5242 0.1814 37031TIP3 H167667 6.995 5.654 1.265 1.2848 0.9819 -0.6172 37031TIP3 H267668 7.066 5.578 1.155 -2.2870 0.3649 -2.6875 37032TIP3 OH267669 3.523 10.110 11.422 0.3933 -0.3366 0.5288 37032TIP3 H167670 3.547 10.199 11.449 1.2007 0.7380 -3.1150 37032TIP3 H267671 3.607 10.068 11.400 -0.1010 -1.4320 0.6719 37033TIP3 OH267672 5.217 3.078 1.788 -0.3296 -0.0510 0.2382 37033TIP3 H167673 5.164 3.047 1.861 -1.9854 0.0682 -0.8794 37033TIP3 H267674 5.154 3.104 1.721 1.1315 0.5359 -0.9687 37034TIP3 OH267675 9.850 3.473 10.266 -0.6055 -0.1512 0.5519 37034TIP3 H167676 9.828 3.564 10.287 -0.8396 -0.0505 -0.1035 37034TIP3 H267677 9.914 3.448 10.333 0.0441 0.7417 0.2916 37035TIP3 OH267678 9.332 11.262 0.958 0.1523 0.3213 -0.7541 37035TIP3 H167679 9.343 11.167 0.958 -0.5893 0.0227 3.5906 37035TIP3 H267680 9.239 11.275 0.941 -0.2121 0.0210 0.8283 37036TIP3 OH267681 6.873 5.451 3.674 0.0592 0.4305 0.0240 37036TIP3 H167682 6.904 5.498 3.751 0.3314 1.6343 -0.7954 37036TIP3 H267683 6.910 5.363 3.683 -0.6612 0.2607 1.7028 37037TIP3 OH267684 1.401 2.397 4.345 -0.2517 0.1728 -0.3685 37037TIP3 H167685 1.412 2.468 4.408 0.5023 -1.7567 1.8201 37037TIP3 H267686 1.324 2.349 4.375 -0.4495 -0.2649 -1.5075 37038TIP3 OH267687 9.137 10.130 1.740 -0.0924 0.5122 -0.0526 37038TIP3 H167688 9.231 10.127 1.726 -0.1734 0.4998 -0.6106 37038TIP3 H267689 9.111 10.039 1.752 -0.0031 0.5360 0.3622 37039TIP3 OH267690 11.091 0.040 -0.001 0.0843 1.1911 -0.5125 37039TIP3 H167691 11.185 0.054 0.009 -0.1974 3.7310 -0.7004 37039TIP3 H267692 11.080 -0.055 0.007 2.6233 0.8280 -0.3747 37040TIP3 OH267693 5.066 10.805 2.494 0.5445 0.4856 -0.4286 37040TIP3 H167694 5.092 10.886 2.451 -0.0628 1.4379 0.9409 37040TIP3 H267695 5.133 10.741 2.468 0.5841 1.1994 -2.1559 37041TIP3 OH267696 3.882 7.178 0.853 0.1661 -0.1241 -0.0517 37041TIP3 H167697 3.920 7.117 0.916 0.0325 -0.4466 -0.2801 37041TIP3 H267698 3.949 7.245 0.841 -0.2233 0.5172 1.2333 37042TIP3 OH267699 6.915 1.128 2.305 0.2014 -0.6614 -0.3055 37042TIP3 H167700 6.895 1.096 2.216 2.1013 -2.1405 -0.2669 37042TIP3 H267701 6.985 1.191 2.292 0.6818 -1.0962 0.1573 37043TIP3 OH267702 1.095 8.695 2.095 0.5066 -0.2877 0.5523 37043TIP3 H167703 1.094 8.771 2.036 -0.7803 0.1231 1.0657 37043TIP3 H267704 1.125 8.730 2.178 -0.3556 -0.2599 0.8657 37044TIP3 OH267705 11.063 9.809 5.196 0.1749 -0.2706 -0.5323 37044TIP3 H167706 11.042 9.721 5.229 1.7309 -0.0368 1.3028 37044TIP3 H267707 10.986 9.835 5.147 -1.0973 -1.9397 0.4475 37045TIP3 OH267708 2.110 1.141 2.865 -0.5767 -0.0486 0.5450 37045TIP3 H167709 2.031 1.182 2.832 -1.1916 -2.7263 -1.7248 37045TIP3 H267710 2.086 1.048 2.874 1.2542 -0.3681 3.4267 37046TIP3 OH267711 4.162 11.145 2.525 -0.3107 0.2308 0.2587 37046TIP3 H167712 4.224 11.151 2.598 0.4436 1.5701 -0.4471 37046TIP3 H267713 4.181 11.060 2.485 0.3546 0.1649 0.6915 37047TIP3 OH267714 1.145 2.107 1.327 0.1459 -0.2680 -0.3309 37047TIP3 H167715 1.215 2.171 1.315 -0.3550 0.3494 -0.0285 37047TIP3 H267716 1.190 2.023 1.332 0.9376 0.1878 0.5967 37048TIP3 OH267717 9.990 4.749 2.973 0.0787 0.1353 -0.4167 37048TIP3 H167718 9.969 4.720 3.061 1.0300 -1.2568 -0.6103 37048TIP3 H267719 10.020 4.839 2.984 -1.5545 0.6085 0.4131 37049TIP3 OH267720 1.344 6.994 11.273 -0.2965 -0.2067 -0.3488 37049TIP3 H167721 1.375 7.002 11.363 -1.3322 -0.6747 0.0590 37049TIP3 H267722 1.358 7.081 11.235 1.0506 -0.2620 -0.0553 37050TIP3 OH267723 2.492 3.099 0.603 0.8325 -0.3632 -0.1093 37050TIP3 H167724 2.521 3.038 0.670 0.4442 1.4885 1.8364 37050TIP3 H267725 2.397 3.097 0.609 0.7734 -0.5800 -1.0078 37051TIP3 OH267726 6.723 11.033 0.062 0.5771 -0.2142 -0.3232 37051TIP3 H167727 6.709 11.082 0.143 2.1217 1.1294 -0.8276 37051TIP3 H267728 6.707 10.942 0.086 0.6597 0.1964 1.3918 37052TIP3 OH267729 10.467 2.226 0.492 0.3372 0.2598 0.0067 37052TIP3 H167730 10.379 2.189 0.492 1.3248 -2.3456 1.3731 37052TIP3 H267731 10.502 2.204 0.405 -0.0492 0.4570 -0.1966 37053TIP3 OH267732 0.617 6.769 13.151 0.1844 0.0940 -0.5261 37053TIP3 H167733 0.678 6.836 13.121 -0.0387 0.7557 0.4479 37053TIP3 H267734 0.530 6.805 13.132 0.0645 -0.8084 -1.8366 37054TIP3 OH267735 7.775 4.788 11.408 0.2161 0.3471 0.2990 37054TIP3 H167736 7.813 4.857 11.353 0.2618 0.0760 -0.0142 37054TIP3 H267737 7.830 4.787 11.487 -0.1116 1.0320 0.5467 37055TIP3 OH267738 10.969 3.413 12.029 0.3380 -0.0408 -0.0528 37055TIP3 H167739 10.956 3.420 12.123 0.1647 -0.1647 -0.0668 37055TIP3 H267740 11.048 3.464 12.011 1.4737 -1.5453 0.4426 37056TIP3 OH267741 9.527 0.658 3.990 -0.8570 0.2343 -0.3417 37056TIP3 H167742 9.560 0.602 4.061 1.2133 1.3513 -0.3654 37056TIP3 H267743 9.562 0.745 4.009 -1.9738 1.0071 -1.6379 37057TIP3 OH267744 1.763 6.214 3.508 -0.3502 -0.6197 0.2084 37057TIP3 H167745 1.759 6.309 3.520 -1.1715 -0.6509 0.2336 37057TIP3 H267746 1.855 6.192 3.525 0.2408 0.3761 -1.4200 37058TIP3 OH267747 10.364 7.192 4.057 0.2219 -0.3164 -0.5004 37058TIP3 H167748 10.366 7.098 4.073 1.5919 -0.5498 -1.7674 37058TIP3 H267749 10.288 7.205 4.000 1.0137 -0.9524 -1.7467 37059TIP3 OH267750 0.841 10.738 12.947 0.0498 -0.4002 -0.2377 37059TIP3 H167751 0.837 10.813 13.007 -1.4031 -1.3033 0.8447 37059TIP3 H267752 0.839 10.662 13.005 0.8638 -1.2972 -1.3587 37060TIP3 OH267753 6.369 8.119 4.420 -0.5505 0.3540 0.5869 37060TIP3 H167754 6.346 8.138 4.329 -0.9688 2.3942 1.0698 37060TIP3 H267755 6.287 8.132 4.469 -0.3120 -0.6376 1.2919 37061TIP3 OH267756 0.564 0.682 0.789 -0.0745 -0.2415 -0.1031 37061TIP3 H167757 0.531 0.772 0.785 -0.0134 -0.1886 0.4800 37061TIP3 H267758 0.540 0.644 0.705 0.3449 0.4762 -0.5639 37062TIP3 OH267759 10.358 9.897 1.769 0.1768 0.3433 0.5237 37062TIP3 H167760 10.423 9.835 1.735 -0.2864 -0.4743 1.0949 37062TIP3 H267761 10.365 9.889 1.864 -1.0551 -0.0729 0.5868 37063TIP3 OH267762 6.982 10.421 1.524 -0.6623 -0.0145 0.0347 37063TIP3 H167763 6.950 10.498 1.572 -1.7564 -1.6559 2.1246 37063TIP3 H267764 6.902 10.377 1.494 -0.0669 -0.4566 -0.9508 37064TIP3 OH267765 7.355 8.856 3.336 0.9378 -0.2988 -0.2450 37064TIP3 H167766 7.424 8.795 3.361 0.2256 -1.6793 -1.5006 37064TIP3 H267767 7.378 8.882 3.246 0.3120 -0.0648 -0.3401 37065TIP3 OH267768 1.691 6.252 2.924 -0.4995 -0.1813 -0.2631 37065TIP3 H167769 1.613 6.274 2.975 0.3473 -0.5639 1.2451 37065TIP3 H267770 1.694 6.319 2.856 -2.1143 -0.1379 -0.3456 37066TIP3 OH267771 4.150 3.489 1.505 0.7361 -0.1240 -0.1815 37066TIP3 H167772 4.113 3.438 1.577 -0.9814 -0.4202 -1.2116 37066TIP3 H267773 4.140 3.432 1.428 3.6561 -0.3267 -0.5162 37067TIP3 OH267774 2.510 10.231 1.194 0.3796 -0.4841 0.5055 37067TIP3 H167775 2.498 10.284 1.115 -1.2545 0.8979 1.6068 37067TIP3 H267776 2.544 10.293 1.259 3.0625 -1.9014 0.5926 37068TIP3 OH267777 6.176 0.458 2.653 -0.6589 0.1961 0.4913 37068TIP3 H167778 6.218 0.394 2.710 -0.7221 -0.8566 -0.6251 37068TIP3 H267779 6.199 0.431 2.564 -3.1348 -0.0526 -0.1360 37069TIP3 OH267780 7.530 6.142 2.952 -0.3668 -0.1502 -0.3756 37069TIP3 H167781 7.595 6.079 2.922 0.8933 0.3138 1.2622 37069TIP3 H267782 7.562 6.227 2.921 -0.5554 0.0115 -0.1305 37070TIP3 OH267783 10.493 4.301 12.979 -0.5490 0.2641 0.5337 37070TIP3 H167784 10.439 4.236 12.934 -0.4730 0.7322 -0.2472 37070TIP3 H267785 10.538 4.252 13.047 1.4392 -1.0228 -1.5892 37071TIP3 OH267786 4.987 0.499 3.818 -0.0100 0.2855 -0.0776 37071TIP3 H167787 5.013 0.413 3.785 0.5794 1.2240 -2.2023 37071TIP3 H267788 5.063 0.531 3.866 0.7614 0.6797 -1.5148 37072TIP3 OH267789 0.533 2.343 13.027 -0.6173 0.7544 0.3141 37072TIP3 H167790 0.541 2.322 13.120 0.0338 -0.0007 0.0993 37072TIP3 H267791 0.460 2.405 13.023 -1.0678 0.3084 1.2448 37073TIP3 OH267792 8.941 4.351 12.961 0.3120 -0.1005 -0.1280 37073TIP3 H167793 8.932 4.441 12.990 2.0384 0.8000 -2.1621 37073TIP3 H267794 8.864 4.336 12.906 -0.1379 -0.0010 0.4597 37074TIP3 OH267795 10.436 6.060 4.861 0.4746 -0.5047 -0.1804 37074TIP3 H167796 10.391 6.015 4.932 1.9456 0.7628 1.6269 37074TIP3 H267797 10.527 6.035 4.869 0.9885 1.1550 -0.4008 37075TIP3 OH267798 0.935 1.742 5.024 -0.5415 -0.4633 0.1865 37075TIP3 H167799 0.886 1.806 5.075 -2.5521 -0.0167 -2.1741 37075TIP3 H267800 0.882 1.726 4.946 2.2669 -1.2460 -1.7247 37076TIP3 OH267801 0.772 0.716 1.825 -0.8062 0.2115 0.0980 37076TIP3 H167802 0.714 0.787 1.794 -3.3283 -1.3195 0.9604 37076TIP3 H267803 0.732 0.687 1.907 1.9373 -0.2142 1.3994 37077TIP3 OH267804 6.565 9.632 1.836 -0.1000 0.2760 -0.1004 37077TIP3 H167805 6.564 9.712 1.782 -1.6701 -0.4437 -1.2252 37077TIP3 H267806 6.508 9.653 1.910 -1.2974 -0.0885 -0.8933 37078TIP3 OH267807 11.217 10.178 4.532 -0.0116 -0.4978 0.8448 37078TIP3 H167808 11.171 10.098 4.505 0.7066 -0.1631 -1.6715 37078TIP3 H267809 11.272 10.151 4.606 1.4737 -2.8293 -0.9706 37079TIP3 OH267810 3.467 10.228 1.090 0.4113 0.1462 0.2418 37079TIP3 H167811 3.515 10.157 1.132 -0.4691 -1.1819 -0.9031 37079TIP3 H267812 3.436 10.191 1.007 -0.3762 1.7590 -0.2329 37080TIP3 OH267813 10.142 3.729 12.818 0.4986 -0.7213 -0.3956 37080TIP3 H167814 10.195 3.689 12.887 0.8988 1.6368 0.7452 37080TIP3 H267815 10.078 3.783 12.864 -1.6074 -1.8603 -1.8165 37081TIP3 OH267816 2.760 6.999 3.122 0.4222 -0.1724 0.1482 37081TIP3 H167817 2.823 7.067 3.094 0.1899 0.7401 1.7484 37081TIP3 H267818 2.742 7.019 3.214 -1.7771 -0.7674 -0.0971 37082TIP3 OH267819 10.278 6.282 2.442 0.3011 0.8286 0.5917 37082TIP3 H167820 10.246 6.278 2.532 -2.1016 -1.5387 -0.2228 37082TIP3 H267821 10.353 6.221 2.441 -0.4358 -0.1007 0.7544 37083TIP3 OH267822 8.039 7.473 0.754 0.4295 -0.3204 0.3389 37083TIP3 H167823 8.123 7.502 0.718 1.1061 -1.1033 1.2531 37083TIP3 H267824 7.983 7.551 0.751 1.3467 0.3392 0.2161 37084TIP3 OH267825 7.706 6.311 2.782 -0.2440 0.3830 0.1350 37084TIP3 H167826 7.724 6.315 2.688 -1.9293 0.5739 -0.1993 37084TIP3 H267827 7.682 6.400 2.806 -0.6970 0.1464 0.5721 37085TIP3 OH267828 9.163 0.903 2.706 -0.0967 -0.2181 0.1474 37085TIP3 H167829 9.108 0.976 2.734 2.1610 0.4995 3.3878 37085TIP3 H267830 9.211 0.937 2.631 -3.6150 -0.8023 -2.6356 37086TIP3 OH267831 10.901 4.985 1.962 -0.2652 0.3977 -0.4038 37086TIP3 H167832 10.902 4.903 2.011 1.7964 1.2379 1.1674 37086TIP3 H267833 10.946 4.965 1.880 0.7422 0.0428 0.2133 37087TIP3 OH267834 9.507 10.505 9.080 -0.4002 0.4990 0.1857 37087TIP3 H167835 9.473 10.528 8.993 -0.9325 0.2527 0.3256 37087TIP3 H267836 9.437 10.453 9.120 0.4585 -0.7034 0.1816 37088TIP3 OH267837 10.871 9.728 0.807 1.1933 0.1396 -0.2721 37088TIP3 H167838 10.889 9.635 0.794 2.7275 0.2259 0.9927 37088TIP3 H267839 10.786 9.742 0.764 0.1389 -2.1856 0.8465 37089TIP3 OH267840 7.814 11.581 3.847 0.1849 -0.0334 0.2535 37089TIP3 H167841 7.773 11.604 3.764 1.5591 -0.6208 -0.6320 37089TIP3 H267842 7.862 11.660 3.872 -1.1941 0.5560 1.1418 37090TIP3 OH267843 1.306 10.842 0.890 0.6525 -0.2211 -0.2752 37090TIP3 H167844 1.255 10.765 0.915 1.0130 -0.3969 -0.0737 37090TIP3 H267845 1.382 10.806 0.845 1.0758 -0.0084 0.2629 37091TIP3 OH267846 0.770 -0.007 12.528 -0.0812 -0.5688 -0.0236 37091TIP3 H167847 0.833 0.039 12.583 2.0553 -1.6925 -1.3892 37091TIP3 H267848 0.727 0.063 12.478 -0.3491 0.2572 1.3088 37092TIP3 OH267849 7.870 3.211 9.170 0.3384 0.0715 0.0155 37092TIP3 H167850 7.905 3.300 9.177 -1.5806 0.9935 -1.2651 37092TIP3 H267851 7.814 3.201 9.247 -0.3541 0.4234 -0.4354 37093TIP3 OH267852 10.317 10.788 2.832 0.1722 -0.4854 -0.3673 37093TIP3 H167853 10.227 10.802 2.864 -0.2172 0.5269 -1.8344 37093TIP3 H267854 10.371 10.843 2.889 -0.2097 -0.5662 0.0829 37094TIP3 OH267855 10.714 0.363 12.061 -0.0102 0.1668 0.0823 37094TIP3 H167856 10.767 0.392 11.986 -2.1457 0.5404 -1.3772 37094TIP3 H267857 10.683 0.276 12.036 0.5022 -0.3576 1.2437 37095TIP3 OH267858 10.003 2.379 4.856 0.1163 -0.0816 0.0353 37095TIP3 H167859 10.029 2.314 4.922 0.7040 0.7418 0.6367 37095TIP3 H267860 10.080 2.388 4.800 0.1174 0.2736 0.0966 37096TIP3 OH267861 1.287 11.202 3.785 0.3160 -0.0200 -0.5060 37096TIP3 H167862 1.326 11.190 3.699 1.1629 -1.3468 0.0331 37096TIP3 H267863 1.353 11.170 3.846 -1.0989 -1.1200 0.5150 37097TIP3 OH267864 1.757 4.450 4.651 0.4992 0.7767 -0.1751 37097TIP3 H167865 1.706 4.446 4.732 0.3794 -0.1126 -0.2851 37097TIP3 H267866 1.692 4.462 4.582 0.5305 0.6936 -0.2187 37098TIP3 OH267867 10.418 10.312 0.772 -0.4056 0.1919 0.4464 37098TIP3 H167868 10.407 10.250 0.700 -0.1026 1.3617 -0.6412 37098TIP3 H267869 10.491 10.278 0.823 0.4556 0.1997 -0.7524 37099TIP3 OH267870 2.084 5.505 3.493 -0.2715 0.3263 -0.2714 37099TIP3 H167871 2.079 5.513 3.398 -1.1584 0.7648 -0.1990 37099TIP3 H267872 2.001 5.463 3.518 -1.0951 2.2743 0.4952 37100TIP3 OH267873 6.828 8.775 13.110 0.5651 0.1921 -0.4089 37100TIP3 H167874 6.867 8.754 13.025 -1.5879 1.1847 -1.7417 37100TIP3 H267875 6.799 8.691 13.145 1.4180 -0.2183 -0.6501 37101TIP3 OH267876 10.724 2.478 12.077 -0.0691 0.1287 -0.4562 37101TIP3 H167877 10.783 2.512 12.144 -0.1800 0.1796 -0.3854 37101TIP3 H267878 10.718 2.384 12.095 0.7970 -0.0649 -1.0746 37102TIP3 OH267879 10.598 5.218 11.742 -0.0752 0.4192 0.0597 37102TIP3 H167880 10.518 5.173 11.715 -0.8974 -0.0884 3.0002 37102TIP3 H267881 10.662 5.195 11.675 -2.1950 0.3649 -2.0942 37103TIP3 OH267882 11.369 10.951 0.844 -0.1158 0.1582 0.2399 37103TIP3 H167883 11.277 10.923 0.835 -0.2003 0.2599 0.7601 37103TIP3 H267884 11.364 11.031 0.897 0.2286 0.4808 -0.2117 37104TIP3 OH267885 7.227 0.667 0.633 0.8269 0.0261 0.7270 37104TIP3 H167886 7.177 0.736 0.589 1.3561 0.7257 1.2103 37104TIP3 H267887 7.277 0.625 0.563 -0.3576 -0.6298 0.2463 37105TIP3 OH267888 1.737 7.510 1.634 -0.1753 -0.3989 0.2549 37105TIP3 H167889 1.823 7.545 1.610 -0.1472 -1.1947 -0.8668 37105TIP3 H267890 1.674 7.562 1.585 -0.4344 0.7696 1.7451 37106TIP3 OH267891 6.696 10.325 0.665 -0.3155 0.5122 -0.5365 37106TIP3 H167892 6.606 10.355 0.677 -0.9853 -0.4288 -2.7094 37106TIP3 H267893 6.690 10.257 0.598 1.7011 -1.4328 1.1020 37107TIP3 OH267894 9.017 4.031 2.676 0.3474 0.1776 0.1218 37107TIP3 H167895 9.067 3.984 2.609 0.5346 1.3267 -0.5746 37107TIP3 H267896 9.070 4.021 2.756 0.4654 -0.6313 -0.0473 37108TIP3 OH267897 2.877 10.180 2.128 0.7552 -0.0959 -0.0107 37108TIP3 H167898 2.800 10.187 2.071 -0.7444 2.1007 2.0656 37108TIP3 H267899 2.935 10.251 2.098 0.9641 -0.3468 -0.1970 37109TIP3 OH267900 5.913 10.888 12.264 0.0383 -0.0149 0.6362 37109TIP3 H167901 5.839 10.938 12.299 -0.1379 0.0267 0.2153 37109TIP3 H267902 5.934 10.825 12.333 -1.6381 -1.3250 0.0479 37110TIP3 OH267903 10.386 1.991 1.260 -0.2105 0.1125 0.5525 37110TIP3 H167904 10.383 2.052 1.333 -0.4033 1.1221 -0.2703 37110TIP3 H267905 10.378 1.904 1.300 -2.3638 0.7202 1.5888 37111TIP3 OH267906 8.671 8.379 13.016 -0.5654 -0.0488 -0.7296 37111TIP3 H167907 8.725 8.424 12.951 0.5554 -1.6407 -0.9566 37111TIP3 H267908 8.691 8.423 13.098 0.4832 -0.1055 -0.9465 37112TIP3 OH267909 6.539 6.189 3.815 0.5132 0.4130 0.0580 37112TIP3 H167910 6.474 6.161 3.880 0.8326 -1.1682 -0.2436 37112TIP3 H267911 6.617 6.208 3.866 0.5745 -0.2249 0.2201 37113TIP3 OH267912 3.475 3.396 1.371 0.5007 -0.1337 -0.3426 37113TIP3 H167913 3.381 3.401 1.392 1.1797 -0.3230 3.5602 37113TIP3 H267914 3.481 3.328 1.304 -2.2040 0.8660 -1.7830 37114TIP3 OH267915 5.548 11.314 2.333 0.1820 -0.4636 0.1875 37114TIP3 H167916 5.463 11.299 2.291 -0.4267 -2.3522 1.9455 37114TIP3 H267917 5.529 11.375 2.405 0.6736 0.4187 -0.4011 37115TIP3 OH267918 10.050 2.352 2.470 -0.1782 -0.1557 -0.0643 37115TIP3 H167919 10.012 2.416 2.530 0.3639 0.7798 -0.7020 37115TIP3 H267920 10.108 2.299 2.525 -0.2985 0.1817 0.3868 37116TIP3 OH267921 11.051 4.884 12.116 0.4232 -0.8498 0.1591 37116TIP3 H167922 11.031 4.961 12.170 -1.7149 -1.3700 0.2202 37116TIP3 H267923 10.973 4.829 12.125 1.4918 -2.5579 -0.6925 37117TIP3 OH267924 10.762 6.054 0.115 -0.1450 -0.3764 0.0358 37117TIP3 H167925 10.735 5.963 0.103 -0.4863 -0.1746 -0.8254 37117TIP3 H267926 10.748 6.071 0.207 -0.1331 -1.1807 0.2003 37118TIP3 OH267927 10.970 6.584 9.865 -0.2215 0.3921 -0.5234 37118TIP3 H167928 10.916 6.580 9.944 0.2512 2.0316 -0.0729 37118TIP3 H267929 10.914 6.624 9.799 -0.1518 0.3885 -0.5846 37119TIP3 OH267930 0.725 10.430 3.279 -0.3140 -0.4085 -0.1147 37119TIP3 H167931 0.724 10.522 3.255 -2.4937 -0.6876 -1.3816 37119TIP3 H267932 0.816 10.404 3.269 0.6873 1.9348 1.9162 37120TIP3 OH267933 3.853 10.386 3.501 -0.1695 0.0692 0.4748 37120TIP3 H167934 3.828 10.323 3.568 1.8139 -0.8098 0.4534 37120TIP3 H267935 3.946 10.403 3.517 0.6618 -0.8996 -2.5747 37121TIP3 OH267936 7.778 8.403 3.421 -0.2302 -0.3780 -0.4393 37121TIP3 H167937 7.826 8.360 3.491 1.3590 0.8366 -0.7161 37121TIP3 H267938 7.699 8.438 3.463 -1.1630 -2.7246 -0.0583 37122TIP3 OH267939 11.474 10.259 9.723 -0.4542 0.3398 -0.1079 37122TIP3 H167940 11.470 10.351 9.746 -1.0158 0.1497 0.6148 37122TIP3 H267941 11.567 10.238 9.722 -0.2178 1.3322 -2.0836 37123TIP3 OH267942 7.506 10.748 0.937 -0.0010 -0.2432 -0.1753 37123TIP3 H167943 7.549 10.740 0.852 2.2649 0.6436 0.8182 37123TIP3 H267944 7.471 10.660 0.955 1.6983 -1.1124 -0.9139 37124TIP3 OH267945 1.986 1.930 3.622 -0.6127 0.5566 0.1849 37124TIP3 H167946 1.960 1.982 3.546 0.8262 0.7771 -0.1994 37124TIP3 H267947 2.074 1.961 3.643 -1.4135 1.3751 2.7350 37125TIP3 OH267948 9.318 0.831 0.318 0.0320 0.4259 -0.0621 37125TIP3 H167949 9.310 0.742 0.352 -0.0059 0.1042 -0.8886 37125TIP3 H267950 9.237 0.874 0.345 -1.4540 -0.7202 -2.2829 37126TIP3 OH267951 2.576 2.616 9.329 -0.0155 -0.3349 -0.4924 37126TIP3 H167952 2.612 2.581 9.410 -0.1770 0.3425 -0.1201 37126TIP3 H267953 2.551 2.706 9.350 -1.6188 -0.6708 -0.8454 37127TIP3 OH267954 5.751 3.188 4.213 0.1056 0.7593 0.7280 37127TIP3 H167955 5.691 3.198 4.286 0.0575 0.2703 0.7552 37127TIP3 H267956 5.717 3.247 4.146 -0.1501 0.8124 0.9028 37128TIP3 OH267957 3.011 0.980 0.713 0.4207 0.1782 0.0863 37128TIP3 H167958 2.969 0.910 0.662 0.8288 0.7973 -1.1277 37128TIP3 H267959 3.096 0.993 0.670 0.3733 1.3800 0.3452 37129TIP3 OH267960 7.604 4.939 1.255 -0.0995 0.1361 0.1688 37129TIP3 H167961 7.589 5.033 1.247 -0.9064 -0.0050 -0.0679 37129TIP3 H267962 7.611 4.924 1.349 -1.6223 0.2077 0.3158 37130TIP3 OH267963 11.451 10.638 5.133 -0.0216 -0.7994 -0.3249 37130TIP3 H167964 11.483 10.720 5.172 0.8013 0.3130 -3.0504 37130TIP3 H267965 11.528 10.581 5.132 -0.4384 -1.4226 1.0074 37131TIP3 OH267966 2.089 0.125 13.277 -0.0943 -0.1258 0.1409 37131TIP3 H167967 2.049 0.211 13.271 -0.7245 -0.4820 -1.2526 37131TIP3 H267968 2.033 0.076 13.337 -0.5981 -0.0082 -0.2296 37132TIP3 OH267969 8.373 10.863 3.947 -0.3048 0.1747 -0.1202 37132TIP3 H167970 8.352 10.913 3.868 -1.3578 1.3052 0.8383 37132TIP3 H267971 8.391 10.775 3.916 -2.2180 0.2138 -1.4875 37133TIP3 OH267972 9.066 7.630 0.689 0.6809 -0.1423 -0.0246 37133TIP3 H167973 9.043 7.587 0.771 -0.9327 -0.2358 -0.5006 37133TIP3 H267974 8.995 7.693 0.674 -0.0492 -1.3834 -2.2444 37134TIP3 OH267975 9.530 2.271 4.648 0.3726 0.1540 0.4904 37134TIP3 H167976 9.483 2.305 4.724 1.1157 1.1566 0.5332 37134TIP3 H267977 9.525 2.176 4.657 -3.0058 0.1326 -0.3757 37135TIP3 OH267978 5.409 7.809 13.455 -0.4863 -0.0085 -0.9762 37135TIP3 H167979 5.433 7.900 13.470 -0.8385 0.0528 -0.7778 37135TIP3 H267980 5.396 7.772 13.542 3.0415 -1.2118 -0.7990 37136TIP3 OH267981 7.528 8.090 2.752 0.3021 0.0915 0.0600 37136TIP3 H167982 7.487 8.066 2.669 0.8470 2.2723 -0.9261 37136TIP3 H267983 7.456 8.093 2.815 -0.2500 -0.7888 -0.5062 37137TIP3 OH267984 1.740 10.664 11.223 0.2509 0.4256 0.6115 37137TIP3 H167985 1.677 10.600 11.255 0.3205 -0.1853 -0.4288 37137TIP3 H267986 1.777 10.624 11.145 0.1242 1.8232 -0.1999 37138TIP3 OH267987 1.326 7.108 1.309 -0.1649 0.1461 -0.2725 37138TIP3 H167988 1.416 7.101 1.278 0.1782 0.5240 0.6218 37138TIP3 H267989 1.282 7.031 1.273 0.4796 0.0238 -0.8139 37139TIP3 OH267990 4.187 11.407 0.379 -0.1246 0.6967 -0.6469 37139TIP3 H167991 4.167 11.367 0.464 -2.1082 -1.9763 -2.1913 37139TIP3 H267992 4.273 11.371 0.356 -0.5768 -0.4003 -0.7018 37140TIP3 OH267993 7.288 4.401 1.167 -0.2100 0.0693 0.0542 37140TIP3 H167994 7.287 4.495 1.150 3.3907 0.7998 2.6494 37140TIP3 H267995 7.368 4.369 1.123 -0.6496 -1.5107 0.3385 37141TIP3 OH267996 1.169 3.240 4.055 0.4397 0.0748 0.0696 37141TIP3 H167997 1.190 3.193 4.136 -1.2180 1.7557 1.5585 37141TIP3 H267998 1.093 3.194 4.019 0.8886 -0.3901 -0.2932 37142TIP3 OH267999 1.980 1.174 13.292 -0.3639 -0.4272 0.0073 37142TIP3 H168000 2.016 1.256 13.261 -2.4222 0.0833 -1.2571 37142TIP3 H268001 1.967 1.121 13.212 -1.9102 -0.7292 0.4147 37143TIP3 OH268002 0.494 2.749 4.676 0.1786 -0.5533 -0.3722 37143TIP3 H168003 0.522 2.690 4.607 -1.0785 -1.2569 -0.3206 37143TIP3 H268004 0.531 2.712 4.756 2.4172 0.7806 -0.7255 37144TIP3 OH268005 9.305 6.854 3.887 -0.1410 -0.0135 -0.0066 37144TIP3 H168006 9.352 6.777 3.921 0.7296 0.8745 0.9037 37144TIP3 H268007 9.375 6.913 3.858 -0.6860 1.1802 1.0109 37145TIP3 OH268008 5.244 2.537 10.898 0.3943 -0.2676 -0.5052 37145TIP3 H168009 5.273 2.521 10.988 0.4399 1.0460 -0.2773 37145TIP3 H268010 5.323 2.521 10.845 0.2521 -1.5004 -0.3860 37146TIP3 OH268011 6.644 5.429 4.036 -0.2400 0.3582 -0.3862 37146TIP3 H168012 6.612 5.405 3.949 1.3893 -1.8179 -0.4842 37146TIP3 H268013 6.574 5.402 4.096 -0.6480 0.2333 -0.9121 37147TIP3 OH268014 5.519 5.708 4.367 0.2194 0.3233 -0.6267 37147TIP3 H168015 5.586 5.754 4.418 2.5728 0.6020 -3.6164 37147TIP3 H268016 5.491 5.772 4.302 -0.4762 -0.8370 -1.5107 37148TIP3 OH268017 1.253 4.240 3.861 -0.0888 -0.2380 0.1628 37148TIP3 H168018 1.177 4.181 3.855 0.5613 -1.0781 -0.0230 37148TIP3 H268019 1.309 4.214 3.788 0.4912 0.2154 0.4382 37149TIP3 OH268020 5.803 9.443 12.743 0.2124 -0.0242 0.2977 37149TIP3 H168021 5.749 9.495 12.683 1.3686 0.6338 -0.2119 37149TIP3 H268022 5.765 9.356 12.741 -0.2262 0.1744 -0.8260 37150TIP3 OH268023 2.472 3.240 10.924 0.3185 -0.6671 -0.0699 37150TIP3 H168024 2.553 3.210 10.965 1.3454 1.1063 -0.6965 37150TIP3 H268025 2.431 3.297 10.989 1.8621 2.0074 -1.2750 37151TIP3 OH268026 3.061 3.230 2.794 -0.2628 0.3925 -0.1696 37151TIP3 H168027 3.137 3.194 2.747 -0.5123 0.1234 -0.3679 37151TIP3 H268028 3.070 3.197 2.883 -1.7603 -2.1989 -0.8690 37152TIP3 OH268029 0.996 9.943 3.877 1.4965 0.6895 0.3793 37152TIP3 H168030 1.064 9.920 3.814 -1.4319 -0.3196 -2.7004 37152TIP3 H268031 0.936 9.999 3.828 0.2564 1.8642 3.0519 37153TIP3 OH268032 2.515 7.699 3.232 0.4138 0.0083 0.3356 37153TIP3 H168033 2.517 7.674 3.325 -0.0339 2.1196 0.9711 37153TIP3 H268034 2.477 7.623 3.188 1.0952 -1.2487 1.7932 37154TIP3 OH268035 3.471 2.125 0.180 -0.5178 0.3526 -0.3792 37154TIP3 H168036 3.529 2.068 0.130 -0.0497 -0.6805 1.2594 37154TIP3 H268037 3.416 2.167 0.114 -0.6432 -1.7288 -1.6988 37155TIP3 OH268038 7.264 3.602 0.183 -0.3239 0.4217 0.0304 37155TIP3 H168039 7.306 3.554 0.112 0.8370 2.7258 -0.9705 37155TIP3 H268040 7.171 3.581 0.176 -0.2780 0.7586 -2.3606 37156TIP3 OH268041 0.874 3.444 1.868 0.2412 0.4538 -0.2612 37156TIP3 H168042 0.798 3.399 1.906 0.0469 0.9009 -0.1124 37156TIP3 H268043 0.844 3.534 1.855 0.4612 0.4156 -1.0358 37157TIP3 OH268044 7.853 10.175 3.521 -0.4279 0.1187 0.0323 37157TIP3 H168045 7.829 10.085 3.545 -1.9679 0.1555 -1.1926 37157TIP3 H268046 7.770 10.217 3.501 0.1858 2.1124 1.4469 37158TIP3 OH268047 6.373 5.746 1.334 0.5101 -0.8298 -0.3334 37158TIP3 H168048 6.387 5.651 1.337 -4.3573 -1.7816 0.4048 37158TIP3 H268049 6.355 5.764 1.241 0.9223 -0.7268 -0.3935 37159TIP3 OH268050 4.962 0.047 0.415 -0.8353 0.1457 -0.9361 37159TIP3 H168051 5.018 -0.020 0.376 1.0036 -0.4248 2.3194 37159TIP3 H268052 4.945 0.109 0.344 3.5998 0.0996 -2.3441 37160TIP3 OH268053 5.905 10.486 3.383 -0.4666 0.0922 0.4707 37160TIP3 H168054 5.813 10.479 3.409 -0.3918 2.4076 1.6192 37160TIP3 H268055 5.901 10.516 3.292 -0.7584 -2.4009 -0.4191 37161TIP3 OH268056 0.716 7.704 11.799 0.0568 0.0360 0.0019 37161TIP3 H168057 0.784 7.650 11.838 1.6584 1.6414 -0.4462 37161TIP3 H268058 0.699 7.773 11.864 -1.1341 -0.3123 0.0893 37162TIP3 OH268059 3.241 3.035 3.999 0.0871 0.5025 -0.5553 37162TIP3 H168060 3.307 3.052 3.932 -0.1847 -0.5961 -1.1296 37162TIP3 H268061 3.160 3.071 3.962 -0.2701 -0.9646 -1.3034 37163TIP3 OH268062 9.954 7.879 11.638 0.3395 -0.2136 0.1025 37163TIP3 H168063 9.976 7.788 11.617 -0.1599 -0.2823 -0.1389 37163TIP3 H268064 9.862 7.887 11.616 0.1130 0.0675 1.1252 37164TIP3 OH268065 6.753 10.993 12.174 0.1858 0.4943 0.2821 37164TIP3 H168066 6.742 10.962 12.084 2.8607 1.0640 -0.3403 37164TIP3 H268067 6.759 10.913 12.226 -2.1630 0.1621 0.1367 37165TIP3 OH268068 9.744 5.735 2.773 -0.6183 -0.2804 0.4758 37165TIP3 H168069 9.754 5.659 2.831 1.9487 -0.6440 -0.3458 37165TIP3 H268070 9.667 5.780 2.808 0.1964 -1.0065 3.5744 37166TIP3 OH268071 11.156 4.924 4.817 0.0749 0.3391 0.4910 37166TIP3 H168072 11.184 4.962 4.901 1.1044 3.6521 -1.1648 37166TIP3 H268073 11.074 4.969 4.796 -0.2396 -0.5348 -0.2443 37167TIP3 OH268074 2.195 11.443 1.089 -0.1937 0.6410 0.4394 37167TIP3 H168075 2.222 11.497 1.015 -0.4167 0.8841 0.5367 37167TIP3 H268076 2.106 11.416 1.068 0.4106 -0.9180 -0.3212 37168TIP3 OH268077 1.693 9.180 3.615 -0.0531 0.4193 0.0523 37168TIP3 H168078 1.743 9.105 3.647 1.0460 0.9414 -0.3712 37168TIP3 H268079 1.613 9.143 3.579 -1.0936 -0.2615 2.7784 37169TIP3 OH268080 2.317 1.987 10.384 0.3258 -0.1055 0.0466 37169TIP3 H168081 2.228 1.992 10.349 0.1135 0.6807 0.6838 37169TIP3 H268082 2.337 1.893 10.382 -0.7616 -0.3734 0.4894 37170TIP3 OH268083 5.668 11.129 0.813 -0.4475 0.0951 0.1789 37170TIP3 H168084 5.609 11.186 0.863 0.4066 1.9788 -0.8321 37170TIP3 H268085 5.613 11.058 0.783 -2.0625 1.4174 -0.1361 37171TIP3 OH268086 0.259 0.388 1.010 0.0323 0.1657 -0.1202 37171TIP3 H168087 0.297 0.302 1.032 1.1837 0.2157 -1.7113 37171TIP3 H268088 0.332 0.449 1.021 -0.1675 0.5966 -1.1396 37172TIP3 OH268089 10.546 7.370 5.267 0.2591 -0.1661 -0.0306 37172TIP3 H168090 10.567 7.385 5.175 0.8250 -0.8232 -0.0160 37172TIP3 H268091 10.526 7.457 5.302 -1.5296 -0.0812 -1.1402 37173TIP3 OH268092 11.375 1.027 4.553 0.8907 -0.1902 0.2217 37173TIP3 H168093 11.409 0.982 4.631 -0.6350 -1.3964 0.2325 37173TIP3 H268094 11.344 1.112 4.586 0.6368 -0.5231 0.8586 37174TIP3 OH268095 4.729 7.985 3.837 0.4183 -0.5486 0.7693 37174TIP3 H168096 4.771 8.042 3.772 1.5787 -0.6105 1.4299 37174TIP3 H268097 4.802 7.945 3.884 -0.3960 -1.2481 1.4714 37175TIP3 OH268098 9.714 4.492 10.915 0.0255 -0.1296 -0.0176 37175TIP3 H168099 9.653 4.564 10.896 0.0786 -0.2972 -0.8640 37175TIP3 H268100 9.749 4.467 10.829 0.6197 -0.6284 0.3616 37176TIP3 OH268101 11.030 3.099 3.244 -0.0685 -0.3387 0.2442 37176TIP3 H168102 11.018 3.010 3.210 -1.3689 -0.2057 0.3069 37176TIP3 H268103 11.062 3.149 3.169 -0.0961 -0.6871 -0.0011 37177TIP3 OH268104 1.765 6.302 12.128 0.4060 -0.1648 0.0439 37177TIP3 H168105 1.815 6.256 12.195 -0.7240 -1.6028 -0.0352 37177TIP3 H268106 1.689 6.245 12.112 -1.1584 1.8152 0.0379 37178TIP3 OH268107 11.139 5.355 12.429 1.0051 0.2691 0.4659 37178TIP3 H168108 11.195 5.432 12.436 0.8309 0.3743 0.6900 37178TIP3 H268109 11.075 5.365 12.499 -1.8603 2.2068 -2.1829 37179TIP3 OH268110 5.002 3.109 13.353 -0.3147 -0.6155 0.1934 37179TIP3 H168111 5.071 3.157 13.308 0.1038 -1.4648 -0.0822 37179TIP3 H268112 5.027 3.017 13.346 -1.6938 -0.9869 -0.3153 37180TIP3 OH268113 2.901 0.134 1.730 -0.1981 0.1948 0.1746 37180TIP3 H168114 2.850 0.053 1.730 -1.3116 0.8683 0.1744 37180TIP3 H268115 2.843 0.199 1.689 1.1721 0.6929 -1.0570 37181TIP3 OH268116 10.791 1.445 3.998 -0.5150 0.3970 0.1972 37181TIP3 H168117 10.884 1.423 4.002 0.1687 2.7129 -0.8670 37181TIP3 H268118 10.756 1.420 4.083 1.0604 -0.5891 0.5898 37182TIP3 OH268119 2.066 4.244 4.266 -0.4403 0.1592 0.2231 37182TIP3 H168120 1.996 4.280 4.212 -0.4339 -0.9684 -0.5757 37182TIP3 H268121 2.070 4.301 4.342 -0.6418 1.6335 -0.8306 37183TIP3 OH268122 11.276 3.753 1.230 0.1411 -0.4286 0.2521 37183TIP3 H168123 11.220 3.690 1.274 1.3785 -0.3672 2.0070 37183TIP3 H268124 11.301 3.710 1.148 -2.7802 -0.2445 -0.8518 37184TIP3 OH268125 2.751 10.488 12.125 0.1734 0.8500 -0.4565 37184TIP3 H168126 2.688 10.467 12.194 2.0772 -1.9337 0.6591 37184TIP3 H268127 2.793 10.569 12.154 -1.5231 1.6952 -0.2683 37185TIP3 OH268128 6.521 10.633 3.639 0.7926 -0.1532 0.5448 37185TIP3 H168129 6.547 10.706 3.695 -1.2369 0.3975 0.8461 37185TIP3 H268130 6.562 10.556 3.679 0.1448 0.3571 2.2422 37186TIP3 OH268131 8.304 6.336 12.154 0.5282 -0.4334 -0.2605 37186TIP3 H168132 8.398 6.326 12.140 0.2761 0.0325 -2.6026 37186TIP3 H268133 8.265 6.318 12.069 -1.4474 0.3165 0.4336 37187TIP3 OH268134 2.176 9.956 3.806 -0.6113 -0.1909 0.6524 37187TIP3 H168135 2.177 9.966 3.902 -3.0006 -0.0253 0.7084 37187TIP3 H268136 2.120 10.027 3.775 -0.1613 -0.4602 -0.8544 37188TIP3 OH268137 2.531 4.149 4.470 0.0007 -0.4421 0.0535 37188TIP3 H168138 2.627 4.148 4.473 0.0036 0.4406 1.9651 37188TIP3 H268139 2.504 4.117 4.555 -1.3622 0.8787 0.1634 37189TIP3 OH268140 0.584 3.873 13.300 0.1049 0.6463 -0.2945 37189TIP3 H168141 0.566 3.791 13.346 -1.1715 0.5278 -0.9702 37189TIP3 H268142 0.636 3.924 13.362 -1.5691 0.4979 1.3025 37190TIP3 OH268143 4.428 9.182 10.525 -0.3197 0.0630 -0.0211 37190TIP3 H168144 4.495 9.249 10.539 -0.4115 0.1691 -0.0818 37190TIP3 H268145 4.347 9.232 10.510 -0.4923 -0.0698 0.4459 37191TIP3 OH268146 8.200 8.819 1.124 -0.5201 0.4168 -0.2786 37191TIP3 H168147 8.278 8.859 1.086 -0.9056 0.2063 -1.3022 37191TIP3 H268148 8.161 8.888 1.177 -0.7258 1.1510 -1.3567 37192TIP3 OH268149 0.900 7.896 1.902 0.4291 0.0863 -0.4248 37192TIP3 H168150 0.843 7.836 1.951 -0.4449 -1.4728 -3.1159 37192TIP3 H268151 0.989 7.873 1.930 -0.0411 -0.4049 0.7420 37193TIP3 OH268152 11.419 10.641 13.567 0.3116 0.0286 0.3742 37193TIP3 H168153 11.431 10.724 13.613 -0.4553 1.3749 -1.7043 37193TIP3 H268154 11.325 10.625 13.572 0.1841 0.3152 -0.8643 37194TIP3 OH268155 10.792 0.424 3.269 0.4344 -0.4893 -0.2661 37194TIP3 H168156 10.857 0.365 3.307 0.2324 -2.1963 -2.4209 37194TIP3 H268157 10.751 0.373 3.199 -0.8520 1.7116 -1.2049 37195TIP3 OH268158 8.946 11.007 2.951 0.7937 0.5677 0.1188 37195TIP3 H168159 8.983 10.919 2.953 -1.7678 -0.5917 0.6463 37195TIP3 H268160 8.957 11.037 2.861 1.8790 -0.1929 -0.0058 37196TIP3 OH268161 3.653 0.391 2.123 -0.7259 -0.3159 -0.4561 37196TIP3 H168162 3.640 0.466 2.181 -0.4548 -1.0517 0.5838 37196TIP3 H268163 3.643 0.314 2.179 3.3726 -1.0715 -0.4345 37197TIP3 OH268164 3.377 7.428 3.307 -0.4085 -0.3862 -0.2785 37197TIP3 H168165 3.384 7.354 3.247 1.3149 -0.6706 0.2254 37197TIP3 H268166 3.443 7.411 3.374 -0.1314 1.4946 -0.0216 37198TIP3 OH268167 4.991 4.509 12.890 -0.0459 -0.6336 0.5378 37198TIP3 H168168 4.973 4.602 12.874 -0.4249 0.0813 4.2330 37198TIP3 H268169 5.078 4.495 12.853 1.1050 1.9006 2.0195 37199TIP3 OH268170 6.493 2.550 8.848 0.8467 0.3335 0.3569 37199TIP3 H168171 6.496 2.634 8.802 -0.6387 0.8021 1.0600 37199TIP3 H268172 6.541 2.490 8.791 2.4978 1.7762 0.1546 37200TIP3 OH268173 2.672 6.968 9.603 0.4162 -0.6320 -0.3530 37200TIP3 H168174 2.709 7.021 9.532 1.6209 -0.8121 0.1053 37200TIP3 H268175 2.611 7.026 9.648 0.6562 -0.0924 -0.7206 37201TIP3 OH268176 3.466 0.288 4.531 -0.1515 0.4904 0.3319 37201TIP3 H168177 3.419 0.279 4.449 -0.0368 1.1708 0.1835 37201TIP3 H268178 3.399 0.281 4.599 -0.1609 -0.6998 0.2109 37202TIP3 OH268179 9.077 1.654 12.601 -0.5921 -0.0953 -0.1017 37202TIP3 H168180 8.992 1.698 12.595 -0.0154 0.9715 -0.8118 37202TIP3 H268181 9.099 1.631 12.511 0.5466 1.0234 -0.1466 37203TIP3 OH268182 9.768 1.385 0.338 -0.0592 0.7389 0.0783 37203TIP3 H168183 9.803 1.444 0.271 -1.0556 0.8578 -0.3515 37203TIP3 H268184 9.748 1.441 0.412 0.8139 0.6429 0.4013 37204TIP3 OH268185 2.277 6.201 4.194 -0.4276 0.4743 0.0910 37204TIP3 H168186 2.214 6.132 4.218 -0.2395 -0.1178 -1.0652 37204TIP3 H268187 2.357 6.176 4.241 -1.4536 2.2041 3.0445 37205TIP3 OH268188 11.380 6.351 0.673 -0.0521 -0.1344 -0.3098 37205TIP3 H168189 11.371 6.445 0.656 -1.9296 0.0462 1.2581 37205TIP3 H268190 11.460 6.344 0.725 -1.5237 1.1597 2.4204 37206TIP3 OH268191 7.869 2.679 0.573 0.3980 -0.4783 -0.8297 37206TIP3 H168192 7.816 2.662 0.496 1.0933 -1.1280 -1.1781 37206TIP3 H268193 7.939 2.614 0.569 0.5691 -0.3791 0.2321 37207TIP3 OH268194 2.516 0.344 12.513 0.3180 0.0497 0.0560 37207TIP3 H168195 2.548 0.333 12.603 -1.5811 0.6205 0.8448 37207TIP3 H268196 2.429 0.304 12.513 -0.9202 2.5541 -0.7298 37208TIP3 OH268197 3.476 1.286 10.610 -0.2800 -0.3373 0.5895 37208TIP3 H168198 3.518 1.245 10.534 -0.2055 -2.0087 1.4844 37208TIP3 H268199 3.422 1.357 10.573 0.1113 -0.8233 -0.9633 37209TIP3 OH268200 9.239 5.421 1.276 -0.0711 -0.1542 -0.5181 37209TIP3 H168201 9.200 5.347 1.229 -0.4215 -0.2186 -0.1359 37209TIP3 H268202 9.239 5.492 1.211 -0.9796 -0.1082 -0.4876 37210TIP3 OH268203 1.006 11.139 1.826 0.1504 -0.3730 0.0130 37210TIP3 H168204 0.994 11.131 1.920 -0.8843 -0.7742 -0.1383 37210TIP3 H268205 1.037 11.229 1.813 2.1443 -0.8906 0.8788 37211TIP3 OH268206 4.243 4.029 0.735 -0.4165 0.2361 -0.1406 37211TIP3 H168207 4.184 4.024 0.810 -0.5763 -2.1030 -0.3432 37211TIP3 H268208 4.318 4.080 0.767 -0.6808 -0.3215 1.4869 37212TIP3 OH268209 2.362 6.239 2.863 0.0618 0.0258 -0.0108 37212TIP3 H168210 2.437 6.297 2.856 -0.9997 1.4964 0.1770 37212TIP3 H268211 2.294 6.280 2.810 -0.7020 -1.1205 0.0232 37213TIP3 OH268212 8.371 10.935 3.685 0.4876 -0.3261 -0.5239 37213TIP3 H168213 8.299 10.998 3.697 0.0410 -1.2645 2.4532 37213TIP3 H268214 8.358 10.901 3.596 -1.7728 0.7139 -0.6702 37214TIP3 OH268215 5.707 1.174 4.702 0.0517 0.0140 0.4446 37214TIP3 H168216 5.637 1.108 4.699 -0.7632 0.8748 0.1403 37214TIP3 H268217 5.675 1.240 4.763 0.2223 0.8377 -0.3487 37215TIP3 OH268218 0.508 3.104 3.172 -0.0512 -0.2736 -0.6564 37215TIP3 H168219 0.482 3.179 3.119 0.3560 0.8385 0.6545 37215TIP3 H268220 0.475 3.028 3.125 -4.0822 0.8758 -0.0369 37216TIP3 OH268221 7.777 1.825 9.373 0.2150 0.1292 0.0521 37216TIP3 H168222 7.867 1.798 9.387 0.1322 0.0210 0.3887 37216TIP3 H268223 7.775 1.917 9.401 0.2230 0.1309 0.0460 37217TIP3 OH268224 0.706 4.922 13.600 0.2211 0.3753 0.6009 37217TIP3 H168225 0.719 4.948 13.509 -1.1234 -1.5275 -0.1775 37217TIP3 H268226 0.611 4.924 13.612 0.1586 -2.2034 1.0399 37218TIP3 OH268227 10.227 1.352 4.164 -0.0717 0.1887 -0.4587 37218TIP3 H168228 10.147 1.325 4.118 -1.1817 -0.9291 1.9498 37218TIP3 H268229 10.202 1.430 4.213 0.5407 0.2432 -0.2202 37219TIP3 OH268230 3.121 9.030 4.110 0.4794 0.6004 0.0777 37219TIP3 H168231 3.049 9.055 4.052 -0.1175 1.9617 1.3500 37219TIP3 H268232 3.200 9.052 4.060 -0.0196 1.9216 -0.1712 37220TIP3 OH268233 10.088 7.347 1.058 -0.5094 0.1242 -0.3064 37220TIP3 H168234 10.018 7.408 1.080 1.3356 1.7443 1.3510 37220TIP3 H268235 10.113 7.307 1.141 0.9580 0.0587 -0.7444 37221TIP3 OH268236 6.169 0.968 2.905 -0.3443 0.3786 0.1821 37221TIP3 H168237 6.089 0.927 2.873 0.1145 -0.7386 0.3915 37221TIP3 H268238 6.234 0.897 2.903 0.5415 1.1640 0.3608 37222TIP3 OH268239 9.481 2.067 2.603 0.5387 0.5694 0.9110 37222TIP3 H168240 9.535 2.040 2.677 -0.0535 0.2894 1.2407 37222TIP3 H268241 9.391 2.051 2.630 0.0556 3.4595 1.3930 37223TIP3 OH268242 9.356 4.917 1.941 -0.4355 -0.4068 -0.0431 37223TIP3 H168243 9.393 4.986 1.996 -0.6380 -0.9489 0.7898 37223TIP3 H268244 9.428 4.892 1.884 0.1962 -0.7400 0.8683 37224TIP3 OH268245 11.329 9.173 3.294 0.0703 -0.1671 -0.0459 37224TIP3 H168246 11.345 9.261 3.261 1.6452 -0.5304 -0.3321 37224TIP3 H268247 11.292 9.187 3.381 -0.5514 0.7669 -0.4418 37225TIP3 OH268248 3.174 10.131 4.241 0.4029 0.2626 -0.1486 37225TIP3 H168249 3.134 10.091 4.318 0.3731 1.4264 0.4693 37225TIP3 H268250 3.264 10.099 4.241 0.6663 0.9384 0.9040 37226TIP3 OH268251 0.896 10.507 1.814 -0.1782 -0.0792 -0.2130 37226TIP3 H168252 0.982 10.522 1.775 -0.5410 1.6950 -0.4197 37226TIP3 H268253 0.849 10.589 1.801 -1.1057 -0.1926 1.9484 37227TIP3 OH268254 10.444 6.492 2.818 0.0964 0.3347 0.7088 37227TIP3 H168255 10.511 6.465 2.755 -1.0509 1.5154 -1.1056 37227TIP3 H268256 10.458 6.435 2.893 2.5372 -0.0709 0.0433 37228TIP3 OH268257 6.530 7.530 0.884 0.3069 -0.2506 -0.7963 37228TIP3 H168258 6.436 7.538 0.895 0.4585 1.3184 -0.4475 37228TIP3 H268259 6.567 7.554 0.969 1.0830 1.0389 -1.4738 37229TIP3 OH268260 0.733 5.186 12.923 0.5668 -0.0750 -0.7529 37229TIP3 H168261 0.675 5.150 12.856 -0.0998 0.0842 -0.2659 37229TIP3 H268262 0.706 5.145 13.004 0.9855 0.1738 -0.4811 37230TIP3 OH268263 7.886 0.541 2.980 -0.3413 -0.0514 -0.5409 37230TIP3 H168264 7.945 0.615 2.984 0.8977 -0.9430 -1.3974 37230TIP3 H268265 7.809 0.568 3.029 0.2246 1.6516 -0.5462 37231TIP3 OH268266 6.437 4.343 1.954 0.1769 -0.1855 -0.4641 37231TIP3 H168267 6.484 4.304 1.881 -0.7327 -0.3328 -0.9790 37231TIP3 H268268 6.427 4.435 1.930 -0.0054 -0.2051 -0.4657 37232TIP3 OH268269 3.149 8.627 1.990 -0.1828 -0.3343 -0.4183 37232TIP3 H168270 3.137 8.574 2.070 -2.7088 1.2453 0.3618 37232TIP3 H268271 3.234 8.669 2.002 -0.9857 0.7460 2.0441 37233TIP3 OH268272 8.028 6.388 13.563 -0.1274 0.2508 -0.4684 37233TIP3 H168273 8.112 6.408 13.520 0.0036 1.8155 0.4291 37233TIP3 H268274 8.033 6.295 13.583 1.3125 0.2574 -0.6473 37234TIP3 OH268275 4.284 5.178 1.575 -0.1651 -0.9942 0.4246 37234TIP3 H168276 4.241 5.094 1.594 -2.4165 0.3005 1.5741 37234TIP3 H268277 4.219 5.244 1.601 1.6263 1.1220 -0.1672 37235TIP3 OH268278 3.581 0.389 4.814 -0.1637 -0.1214 0.1978 37235TIP3 H168279 3.636 0.423 4.744 0.0433 -2.0065 -0.6346 37235TIP3 H268280 3.491 0.400 4.783 -0.0593 -1.5178 -0.7170 37236TIP3 OH268281 5.914 11.090 3.436 0.2597 -0.5067 0.5521 37236TIP3 H168282 5.968 11.125 3.366 -0.7224 -2.7683 -1.4600 37236TIP3 H268283 5.938 11.142 3.513 2.3459 1.1846 -1.1239 37237TIP3 OH268284 9.840 7.918 3.974 0.2326 0.6261 0.0697 37237TIP3 H168285 9.752 7.879 3.974 0.4917 0.0222 -0.2344 37237TIP3 H268286 9.825 8.012 3.981 -0.4738 0.5944 -0.8375 37238TIP3 OH268287 10.741 4.083 4.016 -0.0808 0.1736 0.1279 37238TIP3 H168288 10.672 4.018 4.004 -2.2548 2.3916 -0.2887 37238TIP3 H268289 10.810 4.037 4.063 -0.4851 -3.0028 -2.0872 37239TIP3 OH268290 7.339 4.693 0.300 -0.5760 -0.2351 0.0513 37239TIP3 H168291 7.429 4.727 0.307 -0.2457 -0.8477 -0.9233 37239TIP3 H268292 7.292 4.735 0.371 0.4798 0.1316 0.5589 37240TIP3 OH268293 3.147 0.734 4.333 0.2801 -0.0108 0.2975 37240TIP3 H168294 3.150 0.683 4.252 -0.6085 -0.5388 0.5795 37240TIP3 H268295 3.234 0.725 4.370 0.0016 -1.8267 0.6144 37241TIP3 OH268296 2.054 1.069 2.479 0.4609 0.0658 0.0896 37241TIP3 H168297 2.031 0.983 2.516 -0.5099 -0.6743 -2.0566 37241TIP3 H268298 2.148 1.078 2.495 0.9148 -2.1303 -0.9716 37242TIP3 OH268299 1.573 10.625 3.516 -0.3269 0.1724 -0.1468 37242TIP3 H168300 1.533 10.673 3.589 0.4305 -1.4945 1.4182 37242TIP3 H268301 1.659 10.600 3.548 0.1154 -0.4141 -1.7225 37243TIP3 OH268302 3.418 5.472 2.401 -0.5861 -0.0387 0.4275 37243TIP3 H168303 3.464 5.462 2.318 -0.0281 1.2678 0.5466 37243TIP3 H268304 3.429 5.388 2.445 -0.0911 -0.4367 -0.4312 37244TIP3 OH268305 7.196 0.015 1.181 -0.2470 -0.2684 -0.0597 37244TIP3 H168306 7.120 0.060 1.218 0.5782 0.5601 0.6854 37244TIP3 H268307 7.267 0.033 1.242 0.3283 -1.9073 -0.1759 37245TIP3 OH268308 6.607 0.125 1.687 0.4324 0.1729 0.0665 37245TIP3 H168309 6.628 0.195 1.750 -0.9019 1.0605 -0.4375 37245TIP3 H268310 6.569 0.171 1.612 -1.5556 -1.1497 0.1812 37246TIP3 OH268311 4.707 9.581 1.967 0.5824 0.5014 0.2689 37246TIP3 H168312 4.732 9.587 2.059 0.9500 -1.9007 0.3991 37246TIP3 H268313 4.789 9.562 1.920 0.5260 2.4020 -0.6936 37247TIP3 OH268314 0.967 6.731 2.982 0.0904 -0.2221 0.1326 37247TIP3 H168315 0.881 6.697 2.958 0.2053 0.8457 -2.0121 37247TIP3 H268316 0.948 6.801 3.045 -0.6147 0.0156 -0.3290 37248TIP3 OH268317 3.021 4.655 3.975 0.1863 0.4275 -0.3839 37248TIP3 H168318 2.996 4.678 3.885 -0.7915 -0.8917 -0.4814 37248TIP3 H268319 3.093 4.594 3.965 -1.0387 -1.0698 -0.3691 37249TIP3 OH268320 0.829 9.415 12.859 -0.5922 -0.4453 0.1253 37249TIP3 H168321 0.775 9.450 12.788 -2.9499 -2.4853 0.7727 37249TIP3 H268322 0.864 9.333 12.825 -2.3889 -1.8551 1.4640 37250TIP3 OH268323 1.953 8.088 2.515 0.4601 0.1550 0.6502 37250TIP3 H168324 2.026 8.139 2.481 0.0708 0.9087 0.9158 37250TIP3 H268325 1.976 8.072 2.607 0.5885 -0.1685 0.5638 37251TIP3 OH268326 0.281 9.138 3.251 0.4790 -0.2401 -0.1830 37251TIP3 H168327 0.308 9.049 3.228 -0.3262 0.0916 -2.7148 37251TIP3 H268328 0.344 9.194 3.206 -0.0155 0.4772 0.0156 37252TIP3 OH268329 3.541 6.173 3.844 -0.2462 0.1316 0.4627 37252TIP3 H168330 3.521 6.087 3.807 -0.2906 0.1814 0.3715 37252TIP3 H268331 3.473 6.188 3.910 -2.4256 1.6509 -1.9456 37253TIP3 OH268332 11.146 2.714 0.389 -0.3551 -0.1928 -0.0435 37253TIP3 H168333 11.137 2.618 0.391 1.8146 -0.4303 0.7443 37253TIP3 H268334 11.069 2.746 0.436 -1.0091 -1.5488 -0.1418 37254TIP3 OH268335 5.706 6.821 1.091 -0.6260 0.1502 0.7164 37254TIP3 H168336 5.777 6.762 1.065 0.2648 0.7483 1.6744 37254TIP3 H268337 5.653 6.770 1.152 -2.1270 -0.9070 -1.3584 37255TIP3 OH268338 1.228 0.599 3.221 0.2105 0.2619 0.7454 37255TIP3 H168339 1.145 0.645 3.209 0.7255 0.8517 -0.9201 37255TIP3 H268340 1.288 0.667 3.253 0.2583 0.0251 1.1698 37256TIP3 OH268341 6.205 10.570 0.485 0.8512 -0.2540 0.2283 37256TIP3 H168342 6.289 10.615 0.481 0.3467 0.6625 -0.2536 37256TIP3 H268343 6.226 10.478 0.471 1.6449 0.1079 -1.0697 37257TIP3 OH268344 1.491 11.234 2.793 0.6374 0.2257 0.0105 37257TIP3 H168345 1.430 11.275 2.854 1.1074 -0.5689 1.0569 37257TIP3 H268346 1.443 11.229 2.710 -0.3578 0.5020 0.5565 37258TIP3 OH268347 10.891 7.745 0.327 0.4704 -0.4758 -0.8465 37258TIP3 H168348 10.966 7.758 0.385 0.7640 -2.9247 -0.5687 37258TIP3 H268349 10.882 7.650 0.320 -0.6853 -0.2657 -3.3740 37259TIP3 OH268350 1.159 3.639 4.580 -0.1414 -0.3593 0.0543 37259TIP3 H168351 1.142 3.634 4.674 -0.3608 -0.7416 -0.0045 37259TIP3 H268352 1.221 3.567 4.564 1.3209 0.8281 0.2163 37260TIP3 OH268353 10.359 0.112 3.498 0.0949 0.7911 0.3893 37260TIP3 H168354 10.265 0.122 3.487 0.0524 -0.0745 -0.0691 37260TIP3 H268355 10.393 0.094 3.410 0.4240 -0.8232 0.8035 37261TIP3 OH268356 9.226 10.745 0.199 -0.3536 0.1366 0.6662 37261TIP3 H168357 9.233 10.656 0.163 1.7636 0.4028 0.2670 37261TIP3 H268358 9.207 10.800 0.123 0.5473 0.2613 0.5148 37262TIP3 OH268359 0.907 10.391 0.414 0.6880 -0.0666 0.3689 37262TIP3 H168360 0.976 10.347 0.464 0.6532 -1.2633 -0.5905 37262TIP3 H268361 0.950 10.418 0.333 0.9419 2.5492 1.2567 37263TIP3 OH268362 1.243 10.324 3.081 -0.2902 0.1804 0.2059 37263TIP3 H168363 1.289 10.279 3.011 -1.3641 -0.1707 -0.2833 37263TIP3 H268364 1.155 10.340 3.047 -0.1420 2.0897 0.5906 37264TIP3 OH268365 1.082 1.098 3.517 -0.1363 -0.0064 -0.2130 37264TIP3 H168366 1.116 1.015 3.482 2.4529 0.2300 1.4552 37264TIP3 H268367 1.040 1.074 3.599 0.8107 0.3234 0.3813 37265TIP3 OH268368 7.356 2.703 10.516 0.0824 -0.1970 0.1523 37265TIP3 H168369 7.289 2.718 10.449 0.3210 -1.4547 -0.4006 37265TIP3 H268370 7.310 2.656 10.586 -0.1361 1.0013 0.8315 37266TIP3 OH268371 5.990 4.783 4.104 -0.3635 -0.4956 0.4498 37266TIP3 H168372 5.932 4.711 4.081 -1.5710 0.2604 1.0223 37266TIP3 H268373 5.936 4.842 4.157 1.0962 -0.0290 1.4788 37267TIP3 OH268374 9.238 0.154 1.557 -0.3434 -0.3145 -0.3377 37267TIP3 H168375 9.151 0.150 1.598 -0.9664 -1.2939 -1.6370 37267TIP3 H268376 9.221 0.131 1.465 1.1243 0.7546 -0.9058 37268TIP3 OH268377 9.213 2.303 2.441 -0.3524 -0.0415 -0.0449 37268TIP3 H168378 9.263 2.223 2.456 -0.0866 0.4646 2.0397 37268TIP3 H268379 9.275 2.363 2.400 -0.3793 -0.6764 -1.0424 37269TIP3 OH268380 10.468 2.352 12.418 0.9695 -0.5095 -0.4845 37269TIP3 H168381 10.483 2.422 12.354 -0.9625 0.1873 -0.2505 37269TIP3 H268382 10.378 2.323 12.400 0.9933 -1.4442 0.8284 37270TIP3 OH268383 0.106 3.381 2.910 -0.3881 -0.4929 -0.0239 37270TIP3 H168384 0.088 3.326 2.986 -5.3513 -0.2184 -0.6891 37270TIP3 H268385 0.115 3.319 2.837 1.8876 -0.6171 0.2770 37271TIP3 OH268386 1.391 11.509 2.522 -0.7428 0.2861 -0.6846 37271TIP3 H168387 1.412 11.517 2.615 -3.5221 -0.3031 0.0907 37271TIP3 H268388 1.466 11.548 2.477 -0.1312 2.3278 1.8605 37272TIP3 OH268389 2.216 8.209 12.886 0.3393 0.1613 0.8398 37272TIP3 H168390 2.272 8.194 12.809 -0.3561 -1.9413 0.6753 37272TIP3 H268391 2.127 8.205 12.851 -0.0213 -1.7514 1.8279 37273TIP3 OH268392 5.385 3.826 3.648 -0.5848 -0.1303 -0.1155 37273TIP3 H168393 5.421 3.784 3.570 -0.2957 -0.3712 0.1455 37273TIP3 H268394 5.443 3.901 3.663 -1.3890 0.6725 -0.8710 37274TIP3 OH268395 1.913 6.648 9.863 -0.0292 -0.5327 0.1815 37274TIP3 H168396 1.958 6.687 9.938 0.7030 -0.4069 -0.3238 37274TIP3 H268397 1.820 6.664 9.881 0.0472 -1.4665 1.6136 37275TIP3 OH268398 9.216 11.332 3.539 0.2027 -0.3313 0.5558 37275TIP3 H168399 9.176 11.246 3.530 0.6503 -0.6322 1.4182 37275TIP3 H268400 9.211 11.352 3.632 -1.9853 1.5979 0.1166 37276TIP3 OH268401 6.450 7.438 0.222 0.5054 0.1831 -0.4940 37276TIP3 H168402 6.378 7.497 0.198 -1.2338 -0.1964 3.0877 37276TIP3 H268403 6.406 7.362 0.262 2.8328 -1.6203 -1.1805 37277TIP3 OH268404 7.608 3.835 4.679 0.7337 -0.0467 -0.2358 37277TIP3 H168405 7.567 3.802 4.760 0.1884 2.4977 0.6038 37277TIP3 H268406 7.700 3.807 4.686 0.1021 -2.3132 -0.1796 37278TIP3 OH268407 9.896 3.839 0.110 -0.4491 0.2922 0.3797 37278TIP3 H168408 9.872 3.794 0.191 -1.3157 1.7703 0.9833 37278TIP3 H268409 9.982 3.877 0.128 -0.1479 -0.2872 0.2035 37279TIP3 OH268410 7.732 2.369 0.545 -0.2028 0.3972 -0.1225 37279TIP3 H168411 7.824 2.378 0.571 -0.3697 -1.7244 1.4638 37279TIP3 H268412 7.684 2.422 0.609 -0.2328 -0.3647 0.4916 37280TIP3 OH268413 10.993 10.983 2.032 0.4435 0.8109 -0.6385 37280TIP3 H168414 10.970 10.937 1.951 1.8645 1.5755 -1.5337 37280TIP3 H268415 11.088 10.974 2.038 0.5701 2.2860 -0.0197 37281TIP3 OH268416 0.778 10.729 3.878 -0.0312 -0.1502 -0.6391 37281TIP3 H168417 0.713 10.793 3.849 -1.6537 -1.9309 -1.0992 37281TIP3 H268418 0.753 10.709 3.968 0.2162 -0.4516 -0.6368 37282TIP3 OH268419 4.803 2.768 4.117 -0.7101 -0.4297 0.8102 37282TIP3 H168420 4.880 2.713 4.106 0.3341 0.8085 1.6711 37282TIP3 H268421 4.836 2.858 4.115 -2.2376 0.1724 0.3968 37283TIP3 OH268422 0.169 8.708 3.341 0.1238 0.4789 0.0791 37283TIP3 H168423 0.096 8.679 3.287 0.7566 0.4509 -0.7880 37283TIP3 H268424 0.129 8.755 3.414 -0.8364 -1.1253 0.6171 37284TIP3 OH268425 2.424 3.878 3.203 -0.1947 0.8841 -0.6383 37284TIP3 H168426 2.393 3.964 3.174 -0.4520 0.9757 -0.1094 37284TIP3 H268427 2.509 3.867 3.160 -1.8369 -0.3142 -3.9143 37285TIP3 OH268428 0.074 0.650 1.429 -0.1782 0.2528 0.2033 37285TIP3 H168429 0.071 0.717 1.497 -0.9847 1.3501 -0.8661 37285TIP3 H268430 -0.016 0.646 1.396 -0.5868 -2.5857 1.3514 37286TIP3 OH268431 3.280 0.614 12.785 0.7111 0.4260 -0.5213 37286TIP3 H168432 3.272 0.535 12.731 -0.8720 0.4965 -0.4417 37286TIP3 H268433 3.230 0.680 12.737 2.3592 1.5183 -0.7945 37287TIP3 OH268434 9.909 0.150 3.711 -0.0192 0.5940 -0.3429 37287TIP3 H168435 9.817 0.130 3.728 -0.6183 2.8933 -0.5249 37287TIP3 H268436 9.942 0.186 3.794 0.6147 0.1282 -0.3848 37288TIP3 OH268437 9.082 1.813 4.481 0.1388 0.4556 0.4820 37288TIP3 H168438 9.167 1.781 4.452 -1.0819 -0.8302 -1.9768 37288TIP3 H268439 9.062 1.760 4.558 0.8165 -0.4372 0.0613 37289TIP3 OH268440 2.648 8.951 4.676 -0.2106 0.1937 -0.0193 37289TIP3 H168441 2.599 8.923 4.754 0.0062 0.5120 0.2310 37289TIP3 H268442 2.580 8.973 4.612 -0.3944 -1.1439 -0.3185 37290TIP3 OH268443 9.579 8.118 12.907 -0.0480 -0.0051 -0.2627 37290TIP3 H168444 9.530 8.070 12.974 1.3095 -0.0138 0.7565 37290TIP3 H268445 9.661 8.142 12.949 1.3406 -0.9500 -2.2334 37291TIP3 OH268446 2.353 5.804 4.381 -0.0575 -0.0465 0.6419 37291TIP3 H168447 2.327 5.854 4.458 -1.0294 -0.0658 0.3358 37291TIP3 H268448 2.448 5.794 4.390 -0.0358 0.7160 1.3723 37292TIP3 OH268449 2.281 10.820 0.066 -0.1784 0.1908 -0.3030 37292TIP3 H168450 2.226 10.899 0.064 -0.5184 -0.0328 0.1650 37292TIP3 H268451 2.236 10.758 0.009 -0.3701 0.0356 0.0169 37293TIP3 OH268452 4.930 11.043 0.911 0.5968 -0.0319 0.0839 37293TIP3 H168453 4.835 11.034 0.912 0.4831 0.8264 -1.0092 37293TIP3 H268454 4.963 10.953 0.916 -0.1315 -0.2649 4.4402 37294TIP3 OH268455 1.811 3.630 2.480 0.0346 -0.2932 -0.0493 37294TIP3 H168456 1.866 3.654 2.406 1.8784 0.5014 1.5069 37294TIP3 H268457 1.840 3.543 2.505 0.6073 0.1165 0.7604 37295TIP3 OH268458 7.614 2.206 0.845 0.1862 0.1113 0.1041 37295TIP3 H168459 7.527 2.170 0.865 0.2032 -0.1548 -0.2838 37295TIP3 H268460 7.596 2.284 0.793 0.1963 -0.9156 -1.5308 37296TIP3 OH268461 8.855 7.162 3.683 0.3041 -0.1025 -0.2160 37296TIP3 H168462 8.773 7.197 3.716 0.2875 -1.1754 0.9489 37296TIP3 H268463 8.922 7.198 3.741 0.5557 -0.0463 -0.5345 37297TIP3 OH268464 9.979 8.187 12.444 -0.6197 0.3683 0.2648 37297TIP3 H168465 9.977 8.118 12.378 0.1051 -0.1730 0.7798 37297TIP3 H268466 10.038 8.253 12.408 -1.1759 0.6410 -0.1532 37298TIP3 OH268467 9.061 2.713 13.013 -0.1926 -0.7155 -0.2027 37298TIP3 H168468 9.066 2.791 13.068 -1.0463 0.8953 -2.2912 37298TIP3 H268469 9.139 2.715 12.959 -0.5757 -0.9058 -0.7759 37299TIP3 OH268470 4.842 3.145 12.648 0.0168 -0.5858 0.1415 37299TIP3 H168471 4.822 3.079 12.582 -0.2779 0.2467 -0.6285 37299TIP3 H268472 4.925 3.117 12.685 -0.7848 -2.1515 0.8453 37300TIP3 OH268473 9.457 3.833 1.342 0.0087 0.0908 0.5911 37300TIP3 H168474 9.417 3.877 1.417 1.6934 1.2067 0.8912 37300TIP3 H268475 9.385 3.784 1.302 -0.8867 -0.8892 3.1432 37301TIP3 OH268476 10.263 4.300 1.840 -0.4528 -0.2644 0.1516 37301TIP3 H168477 10.215 4.225 1.875 -0.5543 -0.5957 -0.6717 37301TIP3 H268478 10.353 4.269 1.835 -0.0053 0.5379 2.2118 37302TIP3 OH268479 0.169 9.689 1.768 0.1441 0.1707 0.4671 37302TIP3 H168480 0.105 9.642 1.822 -0.0018 0.7848 0.8428 37302TIP3 H268481 0.193 9.765 1.821 2.3528 -0.8182 0.9938 37303TIP3 OH268482 2.701 4.834 1.145 0.0781 -0.0039 0.0152 37303TIP3 H168483 2.751 4.855 1.224 0.6155 0.7746 -0.5094 37303TIP3 H268484 2.721 4.906 1.085 0.0051 -0.7849 -0.9724 37304TIP3 OH268485 2.457 1.497 10.689 0.0457 -0.0875 0.2963 37304TIP3 H168486 2.508 1.556 10.633 -0.6469 1.2643 1.0418 37304TIP3 H268487 2.447 1.417 10.637 -2.5442 1.8832 -2.5769 37305TIP3 OH268488 2.792 0.109 1.164 0.4065 0.1146 -0.3882 37305TIP3 H168489 2.878 0.118 1.205 -0.1897 -0.2327 0.9874 37305TIP3 H268490 2.730 0.139 1.231 -0.4689 1.9857 -1.9378 37306TIP3 OH268491 1.772 11.433 2.487 -0.8911 0.5547 0.3032 37306TIP3 H168492 1.770 11.337 2.491 -1.6746 0.5661 0.4211 37306TIP3 H268493 1.729 11.461 2.568 0.0346 1.0236 0.6503 37307TIP3 OH268494 7.474 4.374 1.852 -0.4205 0.5454 -0.8039 37307TIP3 H168495 7.500 4.292 1.810 -2.0202 0.4999 -1.8004 37307TIP3 H268496 7.436 4.347 1.936 -0.9022 0.2566 -1.1087 37308TIP3 OH268497 3.337 3.790 4.620 -0.2916 -0.6640 0.3207 37308TIP3 H168498 3.323 3.884 4.609 0.7753 -0.5285 -0.0446 37308TIP3 H268499 3.287 3.767 4.698 -0.4345 0.2442 0.5079 37309TIP3 OH268500 11.480 3.100 4.154 0.0278 -0.2001 0.4121 37309TIP3 H168501 11.537 3.086 4.078 -0.5025 -2.0933 0.3171 37309TIP3 H268502 11.429 3.178 4.132 0.7123 -0.0302 -0.6474 37310TIP3 OH268503 3.048 2.127 4.490 -0.3621 0.2405 0.4623 37310TIP3 H168504 3.119 2.152 4.548 0.3569 2.5341 -1.2601 37310TIP3 H268505 2.973 2.180 4.520 0.1676 1.8752 -0.9525 37311TIP3 OH268506 9.993 10.680 0.876 -0.4510 0.1794 -0.1963 37311TIP3 H168507 10.054 10.751 0.855 -0.8069 0.2440 -1.0790 37311TIP3 H268508 9.961 10.651 0.791 1.1401 -2.3584 -0.0328 37312TIP3 OH268509 1.231 3.095 2.651 0.0381 -0.2632 0.2411 37312TIP3 H168510 1.137 3.073 2.650 -0.3733 1.1284 -2.4525 37312TIP3 H268511 1.272 3.021 2.605 0.1129 -0.3877 0.5097 37313TIP3 OH268512 1.181 1.599 1.971 0.2695 -0.5390 0.5198 37313TIP3 H168513 1.192 1.568 2.060 -0.2977 -2.4145 -0.0280 37313TIP3 H268514 1.242 1.672 1.964 -0.3491 0.2727 2.7026 37314TIP3 OH268515 0.379 5.463 1.912 -0.1603 -0.9057 -0.8068 37314TIP3 H168516 0.381 5.454 2.007 -2.5977 1.1059 -0.4443 37314TIP3 H268517 0.457 5.416 1.881 0.0765 -2.6052 2.0511 37315TIP3 OH268518 8.200 4.510 2.205 -0.2210 0.0589 -0.5754 37315TIP3 H168519 8.287 4.486 2.237 0.3143 0.6810 -1.5197 37315TIP3 H268520 8.198 4.477 2.115 -0.6888 0.6895 -0.8059 37316TIP3 OH268521 1.744 4.276 2.856 -0.2145 0.2968 -0.1157 37316TIP3 H168522 1.794 4.282 2.937 -0.1546 2.3490 -0.2465 37316TIP3 H268523 1.811 4.275 2.787 -0.2977 0.6180 -0.2033 37317TIP3 OH268524 7.401 3.258 2.660 -0.0143 -0.2789 -0.1072 37317TIP3 H168525 7.378 3.333 2.605 0.0758 -1.5353 -1.9453 37317TIP3 H268526 7.488 3.233 2.630 0.2956 -0.6122 1.0609 37318TIP3 OH268527 4.288 4.723 3.842 0.0872 -0.5283 -0.1869 37318TIP3 H168528 4.316 4.704 3.753 1.7363 -0.5021 0.2867 37318TIP3 H268529 4.319 4.812 3.859 2.9316 -1.6981 1.5073 37319TIP3 OH268530 4.703 1.332 3.360 -0.4634 -0.3475 0.4285 37319TIP3 H168531 4.647 1.400 3.398 -0.8285 -0.9888 1.0530 37319TIP3 H268532 4.701 1.261 3.424 -0.1169 -0.9635 -0.2371 37320TIP3 OH268533 8.274 7.288 1.498 -0.5221 0.1355 0.5595 37320TIP3 H168534 8.210 7.358 1.486 1.4248 2.0130 0.5768 37320TIP3 H268535 8.359 7.331 1.487 0.7630 -2.5311 -1.0049 37321TIP3 OH268536 2.664 3.163 11.823 -0.2649 0.3013 0.1479 37321TIP3 H168537 2.653 3.091 11.761 0.1166 1.3560 -1.1900 37321TIP3 H268538 2.575 3.197 11.835 -0.1674 1.0249 -1.0132 37322TIP3 OH268539 5.660 4.157 3.527 0.0316 -0.1091 0.5070 37322TIP3 H168540 5.582 4.184 3.575 -0.5196 0.8764 -0.8672 37322TIP3 H268541 5.710 4.104 3.589 -1.5941 -0.5397 1.5042 37323TIP3 OH268542 1.312 5.978 4.063 -0.0127 -0.2051 0.3476 37323TIP3 H168543 1.304 5.917 4.137 1.8566 -2.2413 -1.0101 37323TIP3 H268544 1.289 6.063 4.100 1.4167 -1.0183 3.4624 37324TIP3 OH268545 9.408 5.605 2.895 0.4236 0.1128 0.6838 37324TIP3 H168546 9.398 5.555 2.976 -2.5258 1.0854 1.0329 37324TIP3 H268547 9.333 5.580 2.842 0.1568 2.3603 -0.1112 37325TIP3 OH268548 10.108 4.677 3.327 0.0667 0.2163 0.6456 37325TIP3 H168549 10.101 4.709 3.417 -0.9731 -0.6274 0.8755 37325TIP3 H268550 10.028 4.627 3.312 0.7195 -0.5745 -0.3799 37326TIP3 OH268551 10.714 9.403 3.109 -0.8627 0.0248 0.6153 37326TIP3 H168552 10.800 9.364 3.127 -0.7956 -1.0710 -1.6657 37326TIP3 H268553 10.723 9.494 3.135 0.4079 -0.4550 2.0464 37327TIP3 OH268554 1.036 10.255 0.984 -0.2335 0.4718 0.3453 37327TIP3 H168555 0.964 10.318 0.980 -1.2548 -0.6790 0.0057 37327TIP3 H268556 0.999 10.174 0.948 1.2471 -0.1368 0.1377 37328TIP3 OH268557 8.451 0.970 3.378 -0.4672 0.2307 0.8487 37328TIP3 H168558 8.492 1.038 3.325 -0.3721 -0.5909 -0.1770 37328TIP3 H268559 8.406 1.017 3.447 -0.3393 1.3301 0.2091 37329TIP3 OH268560 2.160 0.760 4.262 0.5005 -0.1296 0.1288 37329TIP3 H168561 2.234 0.769 4.202 -0.7682 -0.2137 -1.4972 37329TIP3 H268562 2.196 0.784 4.348 2.1928 0.6285 -0.7509 37330TIP3 OH268563 2.027 1.722 2.357 0.1473 -0.0566 0.4913 37330TIP3 H168564 2.047 1.680 2.273 -1.3371 0.0836 0.0374 37330TIP3 H268565 1.932 1.731 2.357 0.1470 0.2313 2.0674 37331TIP3 OH268566 10.417 2.284 4.911 -0.2718 -0.2324 -0.8051 37331TIP3 H168567 10.434 2.195 4.882 -2.9760 -0.9861 -0.3711 37331TIP3 H268568 10.443 2.284 5.004 0.1805 -0.4230 -0.9305 37332TIP3 OH268569 2.852 10.420 2.659 0.2867 -0.7452 -0.1223 37332TIP3 H168570 2.894 10.372 2.588 0.8957 -0.9135 0.3325 37332TIP3 H268571 2.797 10.485 2.616 -0.1221 -1.4929 -0.7418 37333TIP3 OH268572 9.575 0.729 0.683 0.1423 0.7109 0.1037 37333TIP3 H168573 9.642 0.688 0.738 -1.1566 0.2521 1.3786 37333TIP3 H268574 9.584 0.684 0.599 0.6479 -0.1757 0.6163 37334TIP3 OH268575 7.548 8.199 13.097 0.2803 -0.4156 0.1532 37334TIP3 H168576 7.609 8.132 13.128 1.6753 0.7735 0.0650 37334TIP3 H268577 7.519 8.244 13.176 -1.1773 -1.5024 0.2799 37335TIP3 OH268578 0.954 3.391 3.252 0.8647 0.6378 0.2889 37335TIP3 H168579 1.004 3.379 3.171 1.4376 0.4275 0.6674 37335TIP3 H268580 0.908 3.308 3.264 0.6077 0.7457 0.0692 37336TIP3 OH268581 0.217 1.266 2.430 0.7315 -0.5225 -0.2094 37336TIP3 H168582 0.175 1.180 2.417 -2.1785 0.7881 -0.1927 37336TIP3 H268583 0.214 1.307 2.344 -0.3462 0.5615 0.3280 37337TIP3 OH268584 1.699 5.598 9.917 -0.4022 -0.0980 0.1351 37337TIP3 H168585 1.662 5.520 9.958 0.4842 -0.9469 -0.6351 37337TIP3 H268586 1.658 5.671 9.964 -1.7663 -1.0045 0.4200 37338TIP3 OH268587 10.064 1.993 0.898 -0.1778 -0.6048 -0.4793 37338TIP3 H168588 10.145 1.953 0.931 -1.1273 -0.5974 2.1125 37338TIP3 H268589 10.075 2.086 0.916 0.1120 -0.2825 -2.1926 37339TIP3 OH268590 3.028 10.490 10.717 -0.6889 0.3164 -0.8437 37339TIP3 H168591 3.048 10.396 10.724 -1.3747 0.2719 1.1210 37339TIP3 H268592 3.110 10.533 10.737 -0.2663 0.1737 -2.1455 37340TIP3 OH268593 7.955 4.525 10.222 -0.0012 -0.4716 0.0733 37340TIP3 H168594 7.989 4.613 10.208 1.0662 -1.0960 -1.5894 37340TIP3 H268595 7.944 4.518 10.317 0.1285 1.3442 0.2578 37341TIP3 OH268596 10.911 2.322 5.094 0.3793 0.2402 -0.0707 37341TIP3 H168597 10.952 2.404 5.066 -1.7275 1.4901 0.2967 37341TIP3 H268598 10.954 2.302 5.177 0.4415 1.3636 0.1911 37342TIP3 OH268599 4.417 7.242 2.468 0.1566 0.2035 -0.0768 37342TIP3 H168600 4.499 7.275 2.505 1.5790 -1.2569 -1.7633 37342TIP3 H268601 4.378 7.319 2.426 0.1037 1.1417 1.6006 37343TIP3 OH268602 7.434 0.631 1.018 0.2204 0.2887 -0.3925 37343TIP3 H168603 7.430 0.536 1.005 -1.6881 0.1146 1.0389 37343TIP3 H268604 7.507 0.643 1.079 -1.4461 -0.6759 1.9483 37344TIP3 OH268605 3.886 1.820 2.938 0.3580 0.0538 0.3726 37344TIP3 H168606 3.791 1.816 2.944 0.1736 1.5728 -0.8822 37344TIP3 H268607 3.914 1.729 2.944 -1.4971 -0.9663 -3.4383 37345TIP3 OH268608 11.578 7.501 4.045 0.0217 -0.0630 0.2348 37345TIP3 H168609 11.483 7.486 4.044 -0.1059 0.5961 1.0861 37345TIP3 H268610 11.607 7.477 3.957 -1.1757 1.1808 -0.5398 37346TIP3 OH268611 9.873 1.571 0.170 -0.4356 0.2466 0.1666 37346TIP3 H168612 9.896 1.654 0.127 -1.3756 0.2655 -0.3190 37346TIP3 H268613 9.942 1.510 0.142 -1.2171 0.1632 -1.6914 37347TIP3 OH268614 11.291 2.896 2.249 0.1495 0.1047 -0.3387 37347TIP3 H168615 11.302 2.938 2.334 -0.0228 -1.8717 0.7379 37347TIP3 H268616 11.206 2.928 2.217 0.1169 0.7041 0.3258 37348TIP3 OH268617 10.588 2.710 3.548 0.4877 -0.6571 -0.8629 37348TIP3 H168618 10.541 2.689 3.629 -0.0698 -0.5278 -1.1513 37348TIP3 H268619 10.679 2.686 3.567 0.8601 1.6392 0.6786 37349TIP3 OH268620 11.526 11.348 2.384 0.0709 0.0026 0.3376 37349TIP3 H168621 11.558 11.322 2.471 3.8882 -0.1474 -0.9116 37349TIP3 H268622 11.500 11.266 2.343 2.0319 -0.5577 0.0761 37350TIP3 OH268623 10.149 9.843 5.021 -0.1336 0.2821 -0.1098 37350TIP3 H168624 10.088 9.916 5.027 -1.0112 -0.3743 -0.8076 37350TIP3 H268625 10.230 9.877 5.059 -1.1749 0.8590 1.7231 37351TIP3 OH268626 0.351 11.016 1.859 -0.2930 0.5047 -0.0130 37351TIP3 H168627 0.395 11.048 1.780 1.8571 -0.2692 0.7912 37351TIP3 H268628 0.258 11.028 1.841 0.1648 1.2062 -2.2794 37352TIP3 OH268629 2.453 0.077 2.359 -0.1915 0.1154 0.0677 37352TIP3 H168630 2.519 0.015 2.329 2.8706 2.9983 0.2625 37352TIP3 H268631 2.387 0.077 2.290 0.2451 -2.4393 -0.4441 37353TIP3 OH268632 4.075 5.170 4.301 -0.1174 -0.1889 -0.0554 37353TIP3 H168633 4.116 5.238 4.355 1.8569 -1.8019 0.6154 37353TIP3 H268634 4.094 5.197 4.211 1.0847 -0.0755 0.2125 37354TIP3 OH268635 1.705 0.998 12.458 -0.5673 0.7549 0.0832 37354TIP3 H168636 1.734 1.026 12.545 -2.3530 1.2410 0.5661 37354TIP3 H268637 1.692 1.080 12.410 0.6044 0.4818 -0.7241 37355TIP3 OH268638 3.448 9.147 4.083 0.1317 -0.1009 0.4351 37355TIP3 H168639 3.376 9.168 4.143 -0.2104 -0.0483 0.0117 37355TIP3 H268640 3.487 9.232 4.062 -0.4767 -0.0017 -0.3157 37356TIP3 OH268641 8.279 3.544 2.238 -0.2303 -0.1766 0.6295 37356TIP3 H168642 8.364 3.584 2.259 -0.2855 -0.0379 0.5858 37356TIP3 H268643 8.215 3.610 2.262 -0.3025 -0.0871 0.1996 37357TIP3 OH268644 2.138 4.530 2.405 0.1183 0.3335 -0.3444 37357TIP3 H168645 2.060 4.491 2.367 -1.1225 1.3310 1.0513 37357TIP3 H268646 2.184 4.456 2.445 -0.2919 -0.2218 -0.8787 37358TIP3 OH268647 9.395 2.202 0.470 -0.3978 -0.8221 -0.1158 37358TIP3 H168648 9.425 2.283 0.512 0.3082 -0.6782 -0.8677 37358TIP3 H268649 9.455 2.190 0.396 -1.9881 -0.7192 -1.4706 37359TIP3 OH268650 10.922 9.526 2.005 -0.6276 -0.5480 -0.2711 37359TIP3 H168651 10.850 9.507 1.945 -0.4197 -1.4262 -0.2654 37359TIP3 H268652 10.882 9.571 2.079 -1.0063 -0.1323 -0.7237 37360TIP3 OH268653 2.464 2.929 10.433 0.2183 -0.2640 -0.0340 37360TIP3 H168654 2.470 3.022 10.413 -0.2901 -0.3085 -0.4278 37360TIP3 H268655 2.500 2.885 10.356 2.1003 -0.3740 0.8702 37361TIP3 OH268656 10.645 0.339 4.239 -0.8526 -0.1931 0.1880 37361TIP3 H168657 10.558 0.378 4.228 -1.0765 -0.0833 2.1022 37361TIP3 H268658 10.706 0.405 4.205 -1.4743 -0.1155 -0.8210 37362TIP3 OH268659 0.309 0.166 3.445 -0.1055 -0.7442 -0.2680 37362TIP3 H168660 0.241 0.209 3.496 -1.7126 -3.4191 0.0469 37362TIP3 H268661 0.390 0.181 3.495 -1.4076 -2.2161 2.5338 37363TIP3 OH268662 6.023 0.189 2.260 0.7670 0.1307 -0.0767 37363TIP3 H168663 6.048 0.145 2.341 -0.5971 -0.6435 -0.0466 37363TIP3 H268664 6.034 0.122 2.192 0.4944 0.3233 -0.3140 37364TIP3 OH268665 1.737 1.679 2.322 -0.3017 0.4349 -0.1784 37364TIP3 H168666 1.757 1.672 2.229 0.9455 -0.6282 0.1384 37364TIP3 H268667 1.644 1.702 2.325 -0.1933 1.2095 -1.6822 37365TIP3 OH268668 4.348 8.251 2.595 -0.5904 -0.0168 0.3267 37365TIP3 H168669 4.409 8.296 2.655 -1.7411 1.3143 0.5477 37365TIP3 H268670 4.287 8.205 2.653 0.7075 -2.1826 0.1051 37366TIP3 OH268671 0.623 8.404 4.991 -0.1086 -0.2524 -0.2281 37366TIP3 H168672 0.534 8.440 4.988 -1.0625 -2.2254 1.3420 37366TIP3 H268673 0.680 8.480 5.002 -1.6908 0.9871 -0.2120 37367TIP3 OH268674 4.953 2.652 4.382 0.0248 0.4596 -0.1685 37367TIP3 H168675 4.903 2.583 4.338 0.8910 0.2529 -0.8647 37367TIP3 H268676 4.964 2.620 4.471 0.9897 -0.6398 -0.6572 37368TIP3 OH268677 4.671 9.513 3.363 -0.1317 0.1824 -0.3838 37368TIP3 H168678 4.613 9.565 3.418 0.2952 0.5422 -0.2735 37368TIP3 H268679 4.639 9.529 3.274 -0.6611 -0.2018 -0.2709 37369TIP3 OH268680 8.690 8.323 3.972 -0.3744 0.3847 0.1979 37369TIP3 H168681 8.721 8.414 3.965 0.5382 0.1161 0.5605 37369TIP3 H268682 8.752 8.282 4.032 -0.6952 -0.5259 -0.0837 37370TIP3 OH268683 3.814 3.953 5.074 0.0452 0.2531 -0.2188 37370TIP3 H168684 3.882 3.997 5.023 2.3468 -1.9709 0.6439 37370TIP3 H268685 3.796 3.873 5.024 0.2814 -0.5912 1.0007 37371TIP3 OH268686 6.757 3.639 1.953 -0.2035 -0.1405 -0.1596 37371TIP3 H168687 6.770 3.711 2.015 0.9122 -0.2291 -0.2562 37371TIP3 H268688 6.739 3.562 2.008 0.3965 -0.1403 0.0473 37372TIP3 OH268689 1.288 4.839 3.069 -0.2223 0.3531 -0.1621 37372TIP3 H168690 1.233 4.901 3.022 0.0499 0.4661 -0.3370 37372TIP3 H268691 1.365 4.889 3.095 0.7206 -0.2506 -1.6389 37373TIP3 OH268692 0.389 1.755 11.927 -0.1685 -0.0686 -0.2621 37373TIP3 H168693 0.465 1.772 11.982 -0.8383 0.3317 0.5505 37373TIP3 H268694 0.331 1.701 11.981 0.0510 -1.4034 -1.3021 37374TIP3 OH268695 4.871 8.291 11.089 -0.2106 0.0426 -0.4013 37374TIP3 H168696 4.927 8.368 11.078 -0.9523 0.5249 -0.9768 37374TIP3 H268697 4.913 8.240 11.158 0.1417 1.1171 0.2120 37375TIP3 OH268698 7.096 5.035 2.098 0.1037 -0.8107 0.1017 37375TIP3 H168699 7.164 4.969 2.083 0.3383 -0.4634 -0.3714 37375TIP3 H268700 7.130 5.114 2.056 0.2024 -0.1588 1.3503 37376TIP3 OH268701 5.205 11.454 2.367 0.6329 -1.1989 0.3981 37376TIP3 H168702 5.228 11.435 2.276 0.0232 -1.4770 0.2924 37376TIP3 H268703 5.288 11.462 2.412 0.9382 -1.3195 -0.1341 37377TIP3 OH268704 0.781 8.189 10.862 -0.2880 -0.0230 -0.2643 37377TIP3 H168705 0.833 8.110 10.870 2.1556 1.3565 -1.4823 37377TIP3 H268706 0.804 8.241 10.940 0.2465 0.6395 -0.8588 37378TIP3 OH268707 10.390 1.641 4.410 0.6662 -0.2453 -0.5471 37378TIP3 H168708 10.441 1.614 4.334 0.0141 -0.7408 -0.8109 37378TIP3 H268709 10.396 1.737 4.410 0.7304 -0.2456 -1.1774 37379TIP3 OH268710 2.421 1.324 4.400 0.3101 0.2499 0.1999 37379TIP3 H168711 2.398 1.322 4.493 -2.1056 1.0625 -0.3131 37379TIP3 H268712 2.453 1.413 4.385 -0.8986 0.6665 -0.0422 37380TIP3 OH268713 8.692 5.582 0.515 0.0750 0.1340 0.4644 37380TIP3 H168714 8.751 5.653 0.537 -0.9058 1.1011 0.0704 37380TIP3 H268715 8.735 5.536 0.442 -0.0153 1.3054 -0.3520 37381TIP3 OH268716 9.492 9.377 13.474 -0.4704 -0.1372 -0.6339 37381TIP3 H168717 9.462 9.313 13.538 -0.9662 1.0358 0.3398 37381TIP3 H268718 9.583 9.395 13.499 -0.0278 -1.1032 -1.4632 37382TIP3 OH268719 3.734 3.272 12.172 -0.0490 0.1773 -0.6235 37382TIP3 H168720 3.796 3.325 12.223 -0.7160 0.0026 0.4210 37382TIP3 H268721 3.651 3.320 12.179 -1.0259 -1.5951 1.5131 37383TIP3 OH268722 2.037 1.324 12.120 0.5668 -0.2594 -0.8268 37383TIP3 H168723 2.042 1.295 12.211 1.9434 -1.1030 -1.1415 37383TIP3 H268724 2.048 1.419 12.124 -1.9142 0.0842 0.0507 37384TIP3 OH268725 0.476 10.461 12.000 0.3137 0.0240 -0.2438 37384TIP3 H168726 0.400 10.468 12.057 0.3678 -1.1254 -0.0056 37384TIP3 H268727 0.537 10.528 12.031 0.2079 -0.3715 0.8302 37385TIP3 OH268728 0.187 9.065 13.152 0.5170 0.2455 0.5370 37385TIP3 H168729 0.279 9.079 13.131 0.3466 0.0272 -0.3731 37385TIP3 H268730 0.148 9.031 13.072 -0.3270 0.1817 0.9584 37386TIP3 OH268731 0.655 0.918 3.147 -0.1286 0.1641 -0.8201 37386TIP3 H168732 0.652 0.822 3.157 -1.1068 -0.0017 -2.2694 37386TIP3 H268733 0.658 0.932 3.052 0.4662 1.5760 -0.6149 37387TIP3 OH268734 11.270 8.596 1.918 0.0666 -0.1743 -0.0432 37387TIP3 H168735 11.295 8.504 1.909 1.1423 0.1564 -0.6143 37387TIP3 H268736 11.201 8.596 1.984 -0.3688 -1.4546 -0.4770 37388TIP3 OH268737 3.936 2.478 12.937 -0.2453 -0.1111 -0.0971 37388TIP3 H168738 4.006 2.454 12.998 -1.8960 -2.4836 1.0172 37388TIP3 H268739 3.981 2.508 12.859 1.9639 0.5972 1.3532 37389TIP3 OH268740 11.445 7.992 11.100 -0.1445 -0.0979 -0.1461 37389TIP3 H168741 11.411 7.931 11.033 2.2549 0.8266 -2.3777 37389TIP3 H268742 11.447 7.940 11.180 0.9453 -2.7235 -1.7476 37390TIP3 OH268743 3.568 10.860 1.791 0.5223 -0.5735 0.0942 37390TIP3 H168744 3.519 10.778 1.802 -0.8481 0.0591 -0.9261 37390TIP3 H268745 3.600 10.856 1.701 2.2462 -0.8898 0.6932 37391TIP3 OH268746 1.606 7.121 1.957 0.1108 0.2776 -0.2759 37391TIP3 H168747 1.663 7.050 1.930 -0.6415 0.1153 -1.4873 37391TIP3 H268748 1.661 7.200 1.951 0.1968 0.1429 -1.5624 37392TIP3 OH268749 8.902 4.859 2.284 0.4106 0.3039 0.5976 37392TIP3 H168750 8.853 4.874 2.203 0.7458 0.2414 0.3758 37392TIP3 H268751 8.928 4.767 2.278 2.0010 0.7558 -0.1209 37393TIP3 OH268752 0.394 0.156 1.012 -0.4256 -0.0775 -0.4045 37393TIP3 H168753 0.444 0.133 0.934 -2.3176 -1.2798 -1.3516 37393TIP3 H268754 0.409 0.082 1.072 -2.7753 -1.6726 -1.6099 37394TIP3 OH268755 2.944 6.647 10.877 0.6658 -0.0298 -0.1359 37394TIP3 H168756 2.880 6.604 10.933 0.3303 0.3305 -0.2350 37394TIP3 H268757 3.028 6.636 10.923 0.3385 0.6070 0.6360 37395TIP3 OH268758 11.011 1.390 2.167 0.0645 0.1577 -0.0283 37395TIP3 H168759 10.949 1.322 2.194 1.8617 -0.5514 2.6616 37395TIP3 H268760 11.086 1.341 2.132 0.1954 0.8904 -0.7844 37396TIP3 OH268761 0.189 2.432 13.116 -0.0287 0.1700 0.1996 37396TIP3 H168762 0.196 2.523 13.146 0.2010 -0.2269 1.3767 37396TIP3 H268763 0.222 2.435 13.026 -0.8586 1.4057 -0.1031 37397TIP3 OH268764 4.573 0.624 1.042 0.1655 0.1392 -0.3916 37397TIP3 H168765 4.493 0.607 1.092 1.0141 0.2748 1.0812 37397TIP3 H268766 4.643 0.610 1.105 1.2662 0.8856 -1.4215 37398TIP3 OH268767 10.428 8.643 10.545 0.1774 -0.1804 -0.1472 37398TIP3 H168768 10.367 8.669 10.613 -1.8351 -0.7940 -1.6370 37398TIP3 H268769 10.488 8.718 10.537 0.1475 0.1175 1.8662 37399TIP3 OH268770 0.532 6.151 13.359 0.4041 0.4255 -0.6075 37399TIP3 H168771 0.483 6.073 13.336 0.0413 0.6636 -0.6478 37399TIP3 H268772 0.606 6.152 13.298 1.4727 -0.8955 0.6134 37400TIP3 OH268773 0.139 1.603 1.314 0.0592 -0.3537 -0.2616 37400TIP3 H168774 0.194 1.643 1.381 -0.6199 1.1479 -0.5581 37400TIP3 H268775 0.064 1.568 1.363 -0.7876 1.3683 -0.2741 37401TIP3 OH268776 3.996 3.908 3.813 -0.1173 -0.4558 -0.0554 37401TIP3 H168777 4.000 3.899 3.908 2.6149 1.6762 0.1414 37401TIP3 H268778 3.938 3.982 3.799 -0.8053 -0.9921 -0.1070 37402TIP3 OH268779 5.974 4.003 2.584 -0.3843 0.3665 0.6474 37402TIP3 H168780 5.970 3.955 2.502 -2.2990 -0.7800 1.3421 37402TIP3 H268781 5.957 4.094 2.559 0.8625 0.3482 -0.3923 37403TIP3 OH268782 8.041 8.504 2.126 0.3067 0.2218 -0.5063 37403TIP3 H168783 8.087 8.512 2.210 0.8932 0.4386 -0.8431 37403TIP3 H268784 8.079 8.573 2.071 1.9476 -1.6348 -1.8623 37404TIP3 OH268785 1.783 5.194 3.801 0.2642 0.7401 -0.0281 37404TIP3 H168786 1.731 5.237 3.869 0.3771 1.0330 -0.1237 37404TIP3 H268787 1.862 5.165 3.847 0.3306 0.9185 -0.0268 37405TIP3 OH268788 7.312 0.196 2.901 0.1167 0.2617 0.1347 37405TIP3 H168789 7.306 0.279 2.948 0.8109 -0.1039 0.8935 37405TIP3 H268790 7.221 0.165 2.895 0.0927 -0.2755 2.3450 37406TIP3 OH268791 9.161 7.279 1.362 0.3106 -0.0649 -0.4022 37406TIP3 H168792 9.212 7.317 1.291 -0.8445 -0.1178 -1.2942 37406TIP3 H268793 9.226 7.247 1.425 1.3570 -0.0050 -1.4257 37407TIP3 OH268794 8.886 0.357 1.865 0.3210 0.0109 -0.6643 37407TIP3 H168795 8.904 0.416 1.792 0.5601 1.1235 0.2715 37407TIP3 H268796 8.832 0.409 1.925 0.2662 -0.8340 0.0319 37408TIP3 OH268797 0.657 7.186 0.135 -0.6772 -0.9687 -0.3115 37408TIP3 H168798 0.569 7.188 0.098 -1.5184 2.6830 1.4260 37408TIP3 H268799 0.699 7.265 0.102 1.4996 -1.9528 -0.0403 37409TIP3 OH268800 7.165 3.396 2.501 0.1023 -0.5390 -0.8467 37409TIP3 H168801 7.075 3.423 2.519 -0.7962 -3.1789 -0.9848 37409TIP3 H268802 7.160 3.348 2.419 1.8269 -0.0508 -1.2907 37410TIP3 OH268803 4.042 9.013 4.118 0.6916 0.5470 -0.3984 37410TIP3 H168804 3.954 8.989 4.088 0.8658 0.1103 -0.5618 37410TIP3 H268805 4.036 9.008 4.214 1.1219 -1.6779 -0.4268 37411TIP3 OH268806 3.834 2.384 0.623 0.6879 -0.3508 0.4249 37411TIP3 H168807 3.877 2.374 0.707 -1.3211 -3.2999 1.2672 37411TIP3 H268808 3.747 2.417 0.644 1.1971 2.0794 -0.8963 37412TIP3 OH268809 3.173 7.803 3.840 -0.3402 -0.0421 0.1019 37412TIP3 H168810 3.083 7.834 3.825 -0.6337 -1.1544 -0.5167 37412TIP3 H268811 3.168 7.750 3.919 -0.7431 -2.0656 -1.2192 37413TIP3 OH268812 1.002 2.475 3.507 -0.5646 0.6684 0.0914 37413TIP3 H168813 1.060 2.539 3.550 -0.2702 0.2295 0.3570 37413TIP3 H268814 1.056 2.397 3.496 -1.0981 0.2611 0.3141 37414TIP3 OH268815 0.445 7.807 2.904 0.4808 -0.0244 0.3151 37414TIP3 H168816 0.523 7.754 2.885 0.0928 -0.7310 0.6505 37414TIP3 H268817 0.398 7.757 2.971 -0.0091 0.6441 0.4830 37415TIP3 OH268818 11.403 7.042 3.154 0.1853 0.0936 -0.5339 37415TIP3 H168819 11.483 7.035 3.207 0.2071 0.2103 -0.5510 37415TIP3 H268820 11.432 7.022 3.065 0.9097 3.3944 -1.1762 37416TIP3 OH268821 3.372 6.793 1.593 0.7718 0.5737 0.3033 37416TIP3 H168822 3.450 6.842 1.570 2.6029 -2.2097 0.0960 37416TIP3 H268823 3.404 6.706 1.616 -2.1386 -0.2275 1.8384 37417TIP3 OH268824 10.131 4.443 2.469 -0.0255 -0.0157 0.5366 37417TIP3 H168825 10.070 4.385 2.513 0.8635 -2.2238 -0.9649 37417TIP3 H268826 10.096 4.453 2.381 1.9851 -1.8618 -0.5669 37418TIP3 OH268827 10.022 5.520 11.882 -0.4230 0.1386 0.1984 37418TIP3 H168828 10.009 5.615 11.876 -0.1079 0.2111 0.6079 37418TIP3 H268829 10.000 5.498 11.972 -0.8699 -0.2412 0.0008 37419TIP3 OH268830 5.980 7.493 11.587 -0.5028 0.6533 0.4320 37419TIP3 H168831 6.068 7.517 11.556 -0.7017 1.3046 0.3573 37419TIP3 H268832 5.996 7.425 11.652 0.0008 0.1324 -0.2103 37420TIP3 OH268833 8.005 2.817 2.537 0.2296 -0.0092 -0.0675 37420TIP3 H168834 7.934 2.762 2.568 0.7115 -1.6579 -1.7263 37420TIP3 H268835 7.968 2.866 2.464 0.7030 -0.6420 -0.7389 37421TIP3 OH268836 2.118 10.836 3.814 -0.0068 0.3558 -0.6301 37421TIP3 H168837 2.121 10.850 3.909 0.3202 1.8644 -0.8319 37421TIP3 H268838 2.166 10.755 3.800 -0.2865 -0.0226 0.5199 37422TIP3 OH268839 4.747 7.899 9.497 -0.1771 -0.3302 -0.0088 37422TIP3 H168840 4.812 7.876 9.430 1.0340 0.5877 0.8146 37422TIP3 H268841 4.731 7.817 9.544 2.3877 -0.0865 1.4498 37423TIP3 OH268842 0.886 8.904 4.790 0.6209 0.6661 -0.3366 37423TIP3 H168843 0.808 8.958 4.805 0.1995 -0.2666 1.0714 37423TIP3 H268844 0.924 8.938 4.710 -1.3542 1.0459 -1.1751 37424TIP3 OH268845 11.374 4.409 5.577 -0.2896 0.2558 -0.0092 37424TIP3 H168846 11.318 4.339 5.610 -0.4919 0.9086 1.0622 37424TIP3 H268847 11.413 4.372 5.498 -1.5707 -0.5175 -0.3175 37425TIP3 OH268848 8.175 2.686 2.285 0.0689 0.2081 0.6254 37425TIP3 H168849 8.112 2.666 2.354 -0.7455 1.5233 0.3114 37425TIP3 H268850 8.163 2.780 2.269 -2.3657 -0.5608 -3.7172 37426TIP3 OH268851 10.579 3.435 4.284 0.0462 0.5383 0.6707 37426TIP3 H168852 10.553 3.353 4.328 0.1627 0.4742 0.6193 37426TIP3 H268853 10.671 3.423 4.263 0.5133 1.3249 2.1143 37427TIP3 OH268854 1.222 0.138 5.125 0.2372 0.0470 0.3105 37427TIP3 H168855 1.193 0.053 5.093 0.4501 -0.5161 1.5968 37427TIP3 H268856 1.316 0.130 5.136 0.1821 0.2784 0.9696 37428TIP3 OH268857 9.704 1.527 2.437 -0.1821 0.5837 0.1393 37428TIP3 H168858 9.628 1.468 2.436 0.6879 -0.5763 0.3995 37428TIP3 H268859 9.759 1.493 2.507 0.8815 1.0185 -0.4681 37429TIP3 OH268860 3.444 4.245 4.239 0.2301 0.6119 0.0590 37429TIP3 H168861 3.396 4.321 4.271 -1.3150 0.5007 -1.8077 37429TIP3 H268862 3.459 4.191 4.316 -1.1927 1.4560 0.9653 37430TIP3 OH268863 3.249 2.562 3.444 0.2488 -0.1882 -0.3779 37430TIP3 H168864 3.190 2.502 3.490 2.0955 -0.2785 2.0372 37430TIP3 H268865 3.256 2.525 3.356 -1.3643 -1.5313 0.0057 37431TIP3 OH268866 0.544 1.954 12.596 0.4328 -0.1780 -0.4229 37431TIP3 H168867 0.555 2.028 12.656 -1.5692 -0.0385 -0.1367 37431TIP3 H268868 0.548 1.877 12.652 -1.3475 -0.0519 -0.0631 37432TIP3 OH268869 1.759 4.598 3.499 -0.3806 0.2178 -0.5090 37432TIP3 H168870 1.741 4.504 3.507 -0.6295 0.3624 0.9598 37432TIP3 H268871 1.710 4.638 3.571 1.2276 1.2590 0.0642 37433TIP3 OH268872 4.500 1.146 3.807 -0.1335 0.0113 -0.0551 37433TIP3 H168873 4.446 1.164 3.884 -0.1481 -2.3375 0.5511 37433TIP3 H268874 4.447 1.174 3.733 -0.5855 1.2727 0.7109 37434TIP3 OH268875 4.251 6.699 1.619 -0.3264 0.1640 0.1189 37434TIP3 H168876 4.318 6.762 1.649 2.0135 -1.8904 -0.4434 37434TIP3 H268877 4.291 6.656 1.543 -1.9171 -1.8103 0.3279 37435TIP3 OH268878 1.292 1.855 3.073 0.1869 0.2610 0.0837 37435TIP3 H168879 1.272 1.948 3.066 0.8608 0.3212 -1.3879 37435TIP3 H268880 1.214 1.816 3.113 -0.9413 1.1632 -1.1785 37436TIP3 OH268881 1.488 7.274 13.054 0.0721 0.2557 -0.2129 37436TIP3 H168882 1.480 7.346 12.991 0.3847 1.9308 1.5923 37436TIP3 H268883 1.401 7.266 13.094 -0.3206 -1.2644 -1.2565 37437TIP3 OH268884 9.558 4.769 1.403 0.9114 -0.4189 0.4464 37437TIP3 H168885 9.524 4.857 1.384 0.1895 -0.3120 2.0628 37437TIP3 H268886 9.652 4.777 1.393 1.0288 1.0206 2.1408 37438TIP3 OH268887 0.562 2.585 0.875 0.2379 0.4005 -0.1887 37438TIP3 H168888 0.537 2.597 0.967 3.1438 1.2520 0.6196 37438TIP3 H268889 0.558 2.672 0.837 0.1803 0.2538 -0.5215 37439TIP3 OH268890 2.219 2.245 2.909 0.2337 0.2545 0.1507 37439TIP3 H168891 2.184 2.156 2.903 0.4468 0.1953 -0.2553 37439TIP3 H268892 2.210 2.280 2.820 -0.6667 0.9511 0.4925 37440TIP3 OH268893 2.133 10.085 0.409 0.1808 -0.1742 0.6387 37440TIP3 H168894 2.205 10.101 0.348 0.9537 0.4723 1.6937 37440TIP3 H268895 2.094 10.171 0.424 -0.8909 -0.5310 0.0033 37441TIP3 OH268896 9.103 6.161 3.480 0.3283 0.3217 0.3780 37441TIP3 H168897 9.052 6.169 3.560 0.6035 -0.1907 0.6110 37441TIP3 H268898 9.122 6.251 3.455 -1.0298 0.5402 0.0496 37442TIP3 OH268899 8.046 6.568 2.020 -0.1622 0.2593 -0.3466 37442TIP3 H168900 8.046 6.660 1.993 1.5262 0.0733 -1.1311 37442TIP3 H268901 8.024 6.520 1.940 -0.0299 -0.0678 -0.1890 37443TIP3 OH268902 1.072 9.070 1.751 -0.2832 0.5697 -0.1857 37443TIP3 H168903 1.082 8.987 1.705 -1.1730 0.3189 0.0623 37443TIP3 H268904 0.978 9.086 1.752 -0.2849 0.6208 1.4449 37444TIP3 OH268905 8.717 5.285 2.064 -0.4285 0.2900 0.3693 37444TIP3 H168906 8.757 5.372 2.062 0.9839 -0.3143 0.8732 37444TIP3 H268907 8.716 5.256 1.973 -0.3859 0.6021 0.2694 37445TIP3 OH268908 3.825 1.281 2.880 0.3356 0.1955 -0.0734 37445TIP3 H168909 3.887 1.222 2.838 -0.6128 -0.8457 -0.0557 37445TIP3 H268910 3.758 1.223 2.917 -0.3301 1.2549 0.4263 37446TIP3 OH268911 2.943 7.335 2.683 -0.2851 -0.5059 0.2108 37446TIP3 H168912 2.945 7.302 2.593 0.1132 -1.4165 0.5448 37446TIP3 H268913 2.855 7.371 2.694 -0.3184 -0.3438 -0.5600 37447TIP3 OH268914 0.961 10.684 0.441 -0.2048 -0.2093 -0.1486 37447TIP3 H168915 1.048 10.673 0.478 -0.1175 -0.1572 -0.3407 37447TIP3 H268916 0.927 10.595 0.432 0.0680 -0.2670 -0.6510 37448TIP3 OH268917 2.693 0.435 5.317 -0.2346 0.0023 -0.3988 37448TIP3 H168918 2.649 0.506 5.364 0.1338 0.4411 -0.7068 37448TIP3 H268919 2.718 0.373 5.386 0.7112 0.8583 0.0583 37449TIP3 OH268920 4.770 0.581 13.573 -0.0202 0.3476 -0.1549 37449TIP3 H168921 4.707 0.515 13.544 1.0531 -1.9475 2.3376 37449TIP3 H268922 4.853 0.534 13.575 0.4115 0.9854 3.8634 37450TIP3 OH268923 0.095 7.271 3.221 0.2151 -0.0930 -0.3588 37450TIP3 H168924 0.067 7.193 3.268 0.4617 -0.8314 -1.3778 37450TIP3 H268925 0.055 7.262 3.134 1.6515 0.0027 -1.0678 37451TIP3 OH268926 2.718 0.573 4.192 -0.4706 -0.5552 0.0429 37451TIP3 H168927 2.787 0.532 4.243 0.9917 1.2593 -0.3665 37451TIP3 H268928 2.673 0.500 4.149 0.4441 -1.8575 1.2052 37452TIP3 OH268929 0.975 7.814 11.078 -0.8905 -0.0439 -0.4040 37452TIP3 H168930 0.961 7.723 11.100 0.3157 -0.1732 -0.1145 37452TIP3 H268931 0.980 7.815 10.982 2.6464 -0.8952 -0.3453 37453TIP3 OH268932 6.141 0.113 4.085 -0.3982 -0.3502 -0.4004 37453TIP3 H168933 6.122 0.206 4.078 0.2422 -0.2657 -1.1299 37453TIP3 H268934 6.236 0.107 4.074 -0.3788 -1.0409 0.1195 37454TIP3 OH268935 7.994 8.022 1.004 0.3980 -0.1825 -0.2864 37454TIP3 H168936 8.051 8.079 1.055 0.1728 0.9297 -1.2332 37454TIP3 H268937 7.921 8.001 1.062 2.2652 -2.6235 1.3963 37455TIP3 OH268938 8.584 3.404 2.863 0.1200 0.0754 0.1246 37455TIP3 H168939 8.615 3.412 2.773 -0.8757 -2.7443 -0.5817 37455TIP3 H268940 8.509 3.463 2.869 -0.9969 -1.0854 -1.5559 37456TIP3 OH268941 6.230 4.228 1.011 0.2802 0.0257 -0.2224 37456TIP3 H168942 6.149 4.177 1.002 0.2506 0.1806 -0.8842 37456TIP3 H268943 6.287 4.173 1.064 -1.3350 1.1988 3.0179 37457TIP3 OH268944 1.303 8.566 3.925 0.7107 -0.0389 -0.1781 37457TIP3 H168945 1.388 8.597 3.893 0.5307 -0.3809 -1.0075 37457TIP3 H268946 1.325 8.511 4.001 1.2391 -0.1570 -0.4091 37458TIP3 OH268947 1.376 8.535 12.763 -0.3609 -0.6440 0.0678 37458TIP3 H168948 1.449 8.496 12.716 -0.4181 -1.4536 0.6292 37458TIP3 H268949 1.330 8.587 12.697 1.5428 1.0988 0.0204 37459TIP3 OH268950 8.053 3.429 2.789 -0.2204 0.2598 -0.1838 37459TIP3 H168951 7.971 3.416 2.742 -0.4324 0.0314 0.2541 37459TIP3 H268952 8.079 3.519 2.767 -1.0262 0.6357 0.3605 37460TIP3 OH268953 4.516 9.692 0.118 0.7862 -0.5242 0.2358 37460TIP3 H168954 4.501 9.785 0.103 0.5120 -0.7848 -1.2956 37460TIP3 H268955 4.569 9.688 0.197 1.0513 0.9477 0.1531 37461TIP3 OH268956 2.732 1.760 4.396 0.4438 -0.4855 -0.7452 37461TIP3 H168957 2.827 1.759 4.387 0.8488 0.4677 2.2994 37461TIP3 H268958 2.712 1.675 4.436 0.2213 -0.0607 0.0512 37462TIP3 OH268959 10.214 6.379 10.235 0.6968 -0.7465 0.2418 37462TIP3 H168960 10.161 6.307 10.268 -0.6075 -0.0720 -0.3272 37462TIP3 H268961 10.180 6.457 10.278 1.2703 -0.3083 -0.0735 37463TIP3 OH268962 4.182 0.430 2.451 -0.2004 0.4459 1.0149 37463TIP3 H168963 4.198 0.455 2.542 3.2463 -2.7871 1.5167 37463TIP3 H268964 4.257 0.465 2.403 -0.1115 -0.9214 0.1143 37464TIP3 OH268965 9.341 7.488 2.864 -0.3389 0.2013 0.3029 37464TIP3 H168966 9.358 7.429 2.790 2.0628 -0.0034 0.9224 37464TIP3 H268967 9.278 7.551 2.830 -1.4270 -1.4999 -1.0280 37465TIP3 OH268968 2.344 8.595 0.057 -0.1480 -0.0336 -0.2682 37465TIP3 H168969 2.341 8.538 0.134 0.1161 1.6520 1.0446 37465TIP3 H268970 2.253 8.607 0.032 -0.1608 -1.9594 -1.3257 37466TIP3 OH268971 5.732 10.879 4.028 -0.3328 0.3663 -1.0140 37466TIP3 H168972 5.707 10.879 4.120 -1.9562 -1.1903 -1.4100 37466TIP3 H268973 5.742 10.972 4.006 1.3849 0.7392 1.0110 37467TIP3 OH268974 9.865 10.318 2.974 -0.1591 0.4385 -0.4303 37467TIP3 H168975 9.927 10.328 2.901 0.1504 -1.6285 -0.4854 37467TIP3 H268976 9.779 10.319 2.932 -0.0154 0.0602 -0.7404 37468TIP3 OH268977 10.012 0.673 3.457 -0.0233 0.0040 -0.4059 37468TIP3 H168978 10.105 0.678 3.481 1.0466 0.4288 -3.9722 37468TIP3 H268979 9.989 0.581 3.469 0.0394 0.3020 2.7959 37469TIP3 OH268980 4.027 2.871 3.238 -0.0128 -0.0909 0.1213 37469TIP3 H168981 4.039 2.964 3.219 2.3769 0.4545 3.4443 37469TIP3 H268982 4.063 2.826 3.161 -0.4814 1.6797 -1.1956 37470TIP3 OH268983 8.512 6.609 2.828 -0.1920 0.1171 -0.4999 37470TIP3 H168984 8.576 6.604 2.757 0.8381 0.9540 0.3302 37470TIP3 H268985 8.482 6.700 2.826 0.4717 0.3719 0.6514 37471TIP3 OH268986 2.827 4.589 0.751 0.4238 -0.0128 0.0697 37471TIP3 H168987 2.757 4.566 0.812 -0.1142 -0.5748 -0.7530 37471TIP3 H268988 2.845 4.509 0.703 -0.2820 0.8161 -1.6476 37472TIP3 OH268989 4.221 5.567 0.932 -0.7382 0.3265 -0.0673 37472TIP3 H168990 4.239 5.552 0.839 -3.3412 3.0721 -1.1895 37472TIP3 H268991 4.270 5.646 0.953 -0.2710 -0.2093 0.9196 37473TIP3 OH268992 9.713 4.602 1.008 -0.2613 0.0177 -0.1492 37473TIP3 H168993 9.683 4.526 1.059 2.3470 -0.8708 0.2259 37473TIP3 H268994 9.799 4.577 0.976 -0.3177 1.9623 -2.0558 37474TIP3 OH268995 3.834 3.734 12.966 0.3373 -0.0138 0.0890 37474TIP3 H168996 3.881 3.659 12.929 -1.6771 -0.8068 -0.9912 37474TIP3 H268997 3.840 3.721 13.060 2.7297 0.2455 0.0438 37475TIP3 OH268998 4.940 1.626 3.707 0.1154 0.3086 -0.6911 37475TIP3 H168999 4.912 1.535 3.717 1.7652 -0.3060 -1.3538 37475TIP3 H269000 4.858 1.677 3.712 -0.7349 -1.1097 0.5413 37476TIP3 OH269001 9.246 10.544 4.106 -0.2651 0.1353 0.8063 37476TIP3 H169002 9.221 10.541 4.199 1.6465 -1.9449 1.3478 37476TIP3 H269003 9.273 10.634 4.092 -1.8669 0.8279 1.8887 37477TIP3 OH269004 4.339 6.703 3.609 -0.5156 -0.8316 -0.1497 37477TIP3 H169005 4.384 6.621 3.589 -0.2896 -0.3130 -1.9303 37477TIP3 H269006 4.286 6.720 3.532 -0.8731 0.4962 0.3744 37478TIP3 OH269007 4.197 0.717 3.612 0.1436 -0.1515 -0.3788 37478TIP3 H169008 4.225 0.808 3.611 0.3299 -0.1296 1.8404 37478TIP3 H269009 4.249 0.677 3.682 0.1433 -1.9963 -1.3860 37479TIP3 OH269010 0.749 3.893 3.640 0.3162 0.1492 0.1237 37479TIP3 H169011 0.756 3.819 3.701 -0.5115 0.8254 1.0663 37479TIP3 H269012 0.659 3.889 3.609 0.8152 -0.3812 -1.3495 37480TIP3 OH269013 1.665 0.269 10.720 -0.3177 -0.3494 -0.2526 37480TIP3 H169014 1.697 0.359 10.723 -1.0318 -0.0990 2.4032 37480TIP3 H269015 1.590 0.268 10.779 -1.3967 -2.3309 -1.5466 37481TIP3 OH269016 9.866 10.786 1.323 0.2688 -0.1415 -0.1029 37481TIP3 H169017 9.795 10.850 1.315 0.4003 0.1953 1.2087 37481TIP3 H269018 9.824 10.709 1.362 0.0715 -0.9663 -1.8322 37482TIP3 OH269019 2.778 0.792 10.356 0.2020 0.3409 -0.3408 37482TIP3 H169020 2.736 0.784 10.271 0.8341 -0.1683 -0.6182 37482TIP3 H269021 2.715 0.839 10.411 -0.2777 0.5152 -1.0397 37483TIP3 OH269022 10.408 0.750 0.804 0.1518 -0.6423 0.2893 37483TIP3 H169023 10.428 0.661 0.831 2.3429 0.0464 1.1637 37483TIP3 H269024 10.485 0.779 0.756 0.2210 1.3028 1.4340 37484TIP3 OH269025 1.685 9.505 2.654 0.3596 -0.3872 -0.4987 37484TIP3 H169026 1.664 9.582 2.602 0.4133 -0.9183 -1.3124 37484TIP3 H269027 1.780 9.497 2.647 0.3308 -0.6455 -0.5727 37485TIP3 OH269028 2.863 4.683 0.216 0.1229 -0.1893 -0.0177 37485TIP3 H169029 2.905 4.611 0.168 -2.5701 -0.7376 -1.7633 37485TIP3 H269030 2.904 4.762 0.180 1.2811 -0.7313 0.0519 37486TIP3 OH269031 8.060 7.053 3.298 -0.9591 -0.6341 0.9868 37486TIP3 H169032 8.142 7.051 3.249 -0.8321 1.0372 1.0948 37486TIP3 H269033 8.074 7.119 3.365 -1.7399 -1.6812 2.2306 37487TIP3 OH269034 2.942 8.236 12.794 -0.3718 0.3184 0.0254 37487TIP3 H169035 3.007 8.262 12.729 0.8988 0.9841 1.5087 37487TIP3 H269036 2.993 8.214 12.871 -1.9154 1.0502 1.3083 37488TIP3 OH269037 2.240 11.316 5.160 0.1621 0.8512 0.5054 37488TIP3 H169038 2.148 11.287 5.158 0.1701 0.8736 -0.9579 37488TIP3 H269039 2.239 11.403 5.121 0.9165 0.4565 -0.4572 37489TIP3 OH269040 5.012 3.052 0.612 0.5438 0.2860 -0.5475 37489TIP3 H169041 5.030 2.993 0.685 0.7263 0.1977 -0.6617 37489TIP3 H269042 5.095 3.056 0.564 -0.1075 -1.2211 -1.8725 37490TIP3 OH269043 6.115 7.174 1.746 -0.1221 0.2572 -0.2894 37490TIP3 H169044 6.096 7.094 1.698 -1.1864 -1.0018 2.0656 37490TIP3 H269045 6.066 7.242 1.699 0.7414 -0.4132 -2.2836 37491TIP3 OH269046 11.375 8.700 4.084 -0.0527 0.9681 1.0395 37491TIP3 H169047 11.444 8.761 4.056 0.9025 -0.6149 -0.2526 37491TIP3 H269048 11.413 8.655 4.160 -0.7053 1.8433 1.9099 37492TIP3 OH269049 6.450 2.003 12.131 0.0017 0.4785 -0.2488 37492TIP3 H169050 6.430 2.093 12.155 2.1131 0.7802 0.6323 37492TIP3 H269051 6.464 1.958 12.214 1.8138 0.0912 -0.7169 37493TIP3 OH269052 1.520 0.955 2.539 0.2216 -0.1763 0.3231 37493TIP3 H169053 1.542 0.894 2.610 -0.8957 -0.5215 0.3974 37493TIP3 H269054 1.424 0.957 2.538 0.2027 -0.4841 -1.4471 37494TIP3 OH269055 2.021 11.285 3.232 -0.4335 -0.0422 -0.1778 37494TIP3 H169056 2.076 11.292 3.310 -0.4705 0.0365 -0.1596 37494TIP3 H269057 2.054 11.352 3.173 -1.5365 1.1076 0.4483 37495TIP3 OH269058 9.959 1.592 0.902 -0.6003 0.4946 -0.2257 37495TIP3 H169059 9.995 1.681 0.903 0.9129 -0.0757 0.5227 37495TIP3 H269060 10.034 1.536 0.881 -1.2562 -0.6943 0.4274 37496TIP3 OH269061 9.967 7.327 0.647 0.2701 0.2811 0.0221 37496TIP3 H169062 9.895 7.328 0.584 1.8811 -2.2886 -2.1430 37496TIP3 H269063 10.022 7.402 0.622 -1.0200 1.5863 0.9734 37497TIP3 OH269064 9.056 7.662 3.491 0.7265 0.5822 0.3567 37497TIP3 H169065 9.105 7.581 3.494 0.1655 0.0957 -1.8054 37497TIP3 H269066 9.042 7.685 3.583 0.9215 -1.7279 1.0286 37498TIP3 OH269067 5.897 1.872 2.659 -0.0339 -0.3068 0.0833 37498TIP3 H169068 5.910 1.964 2.639 0.1167 -0.2795 0.2960 37498TIP3 H269069 5.958 1.825 2.602 1.0260 -0.1790 1.0798 37499TIP3 OH269070 9.237 5.203 3.888 0.0433 -0.1867 0.7228 37499TIP3 H169071 9.141 5.195 3.888 0.0174 -0.4138 3.0380 37499TIP3 H269072 9.253 5.297 3.899 0.0901 -0.1431 0.2875 37500TIP3 OH269073 3.900 2.948 0.798 0.4583 0.2458 0.2236 37500TIP3 H169074 3.862 2.872 0.754 0.7247 0.6654 -0.7662 37500TIP3 H269075 3.851 2.956 0.879 -1.1735 0.4072 -0.7365 37501TIP3 OH269076 3.147 8.872 0.898 0.5587 0.4580 -0.0875 37501TIP3 H169077 3.105 8.793 0.862 -3.4951 1.2877 2.1725 37501TIP3 H269078 3.132 8.939 0.832 0.2291 0.2579 -0.2209 37502TIP3 OH269079 0.759 3.305 3.048 -0.7558 0.8677 -0.7035 37502TIP3 H169080 0.843 3.345 3.026 0.0003 -0.4233 -0.3298 37502TIP3 H269081 0.708 3.375 3.089 0.7194 1.3138 0.4391 37503TIP3 OH269082 3.196 9.232 5.631 0.0327 0.1017 0.1354 37503TIP3 H169083 3.265 9.194 5.686 0.7695 0.1238 -0.7654 37503TIP3 H269084 3.240 9.257 5.550 -0.7325 1.5442 0.1384 37504TIP3 OH269085 8.485 9.985 4.098 -0.1949 0.1620 0.4064 37504TIP3 H169086 8.547 9.994 4.025 -0.8222 -0.4692 -0.2255 37504TIP3 H269087 8.540 9.970 4.175 0.4557 0.1524 -0.0490 37505TIP3 OH269088 2.004 3.168 3.741 0.2551 0.5180 0.1062 37505TIP3 H169089 1.941 3.239 3.753 1.1451 1.0833 1.8719 37505TIP3 H269090 2.081 3.211 3.701 -0.0799 0.0382 -1.0881 37506TIP3 OH269091 8.944 1.593 11.440 -0.5242 0.1425 0.7005 37506TIP3 H169092 8.965 1.670 11.387 -2.7501 0.9667 0.9084 37506TIP3 H269093 8.896 1.535 11.380 0.3720 -0.7083 0.7840 37507TIP3 OH269094 11.304 2.977 4.297 -0.4383 0.1602 0.1253 37507TIP3 H169095 11.369 3.008 4.234 1.8176 -2.8546 0.7293 37507TIP3 H269096 11.352 2.916 4.354 -3.7937 -2.6032 0.3742 37508TIP3 OH269097 1.790 5.159 1.251 -0.1163 0.6975 0.4955 37508TIP3 H169098 1.708 5.201 1.224 -0.0978 -0.1894 -1.0054 37508TIP3 H269099 1.853 5.231 1.258 0.1063 0.9491 -2.7694 37509TIP3 OH269100 2.038 7.251 1.174 -0.1329 -0.1845 -0.3044 37509TIP3 H169101 1.969 7.306 1.211 -0.4032 0.0082 -1.0651 37509TIP3 H269102 2.095 7.231 1.248 -0.5799 0.2900 0.1837 37510TIP3 OH269103 5.358 2.720 1.619 -0.0578 0.1155 -0.0678 37510TIP3 H169104 5.264 2.718 1.604 0.0135 -0.7855 -0.4549 37510TIP3 H269105 5.376 2.809 1.651 -1.1353 0.0609 0.7273 37511TIP3 OH269106 1.998 4.390 2.023 0.3860 -0.6119 -0.0018 37511TIP3 H169107 1.955 4.455 2.079 -0.7893 -2.1359 0.9121 37511TIP3 H269108 2.042 4.443 1.956 -1.2637 1.1153 0.1793 37512TIP3 OH269109 3.259 2.892 5.306 -0.1304 -0.3363 -0.5150 37512TIP3 H169110 3.298 2.959 5.363 1.0880 -1.9888 0.6761 37512TIP3 H269111 3.318 2.887 5.231 -0.1718 -0.1675 -0.5605 37513TIP3 OH269112 5.260 8.538 2.716 -0.1229 0.2500 -0.0777 37513TIP3 H169113 5.272 8.567 2.626 1.4745 2.0850 0.6493 37513TIP3 H269114 5.296 8.609 2.769 0.8155 -1.6298 1.9686 37514TIP3 OH269115 2.301 2.205 1.881 -0.6238 -0.0066 0.1047 37514TIP3 H169116 2.294 2.291 1.840 -2.5397 -1.1235 -2.1372 37514TIP3 H269117 2.241 2.210 1.956 -0.6561 0.6150 0.0473 37515TIP3 OH269118 11.278 2.862 1.666 0.1687 -0.1916 0.1611 37515TIP3 H169119 11.284 2.791 1.730 -1.2848 -0.7133 -0.2346 37515TIP3 H269120 11.242 2.936 1.716 -0.2060 -0.3516 0.1301 37516TIP3 OH269121 7.106 9.749 11.858 -0.4997 0.2805 0.2704 37516TIP3 H169122 7.159 9.778 11.783 0.3984 0.3820 0.9344 37516TIP3 H269123 7.049 9.682 11.822 -0.5691 0.8216 -0.6646 37517TIP3 OH269124 7.357 0.068 13.403 -0.1308 0.2080 -0.2742 37517TIP3 H169125 7.269 0.090 13.373 -0.7574 -0.9296 0.6790 37517TIP3 H269126 7.363 -0.027 13.396 1.2624 0.3198 -0.9370 37518TIP3 OH269127 5.568 4.853 3.533 -0.5573 0.4403 -0.2373 37518TIP3 H169128 5.536 4.942 3.521 1.3778 1.3439 0.8409 37518TIP3 H269129 5.644 4.847 3.475 0.8512 0.3892 1.5541 37519TIP3 OH269130 2.908 7.237 3.110 0.1088 0.1671 0.0859 37519TIP3 H169131 2.989 7.280 3.084 -0.8847 1.7908 -0.4413 37519TIP3 H269132 2.853 7.307 3.144 -0.8763 -0.9894 0.9653 37520TIP3 OH269133 3.603 1.493 13.395 0.1784 -0.0378 -0.1797 37520TIP3 H169134 3.613 1.511 13.489 0.5897 0.0408 -0.2352 37520TIP3 H269135 3.680 1.534 13.355 -0.2849 0.4201 -0.6144 37521TIP3 OH269136 10.779 4.256 11.759 -0.1858 0.2384 0.1764 37521TIP3 H169137 10.847 4.322 11.766 0.3180 0.0143 -1.9736 37521TIP3 H269138 10.817 4.178 11.799 0.5484 0.3285 -0.3340 37522TIP3 OH269139 7.917 3.048 3.245 -0.3641 0.3346 0.2159 37522TIP3 H169140 7.946 2.958 3.233 1.0534 0.8738 -0.7139 37522TIP3 H269141 7.823 3.046 3.229 -0.0237 -0.6448 -1.9875 37523TIP3 OH269142 4.515 5.422 4.143 0.2387 0.1915 -0.1647 37523TIP3 H169143 4.512 5.513 4.114 -1.2990 -0.1077 -1.0795 37523TIP3 H269144 4.537 5.427 4.236 -0.2744 1.5316 -0.0941 37524TIP3 OH269145 8.373 2.430 0.930 0.1428 0.0370 -0.3758 37524TIP3 H169146 8.281 2.404 0.941 0.4707 -3.0659 -3.1186 37524TIP3 H269147 8.421 2.371 0.988 0.4847 1.1452 0.4916 37525TIP3 OH269148 1.132 4.579 3.415 -0.4258 0.2262 -0.0231 37525TIP3 H169149 1.114 4.506 3.356 0.6121 0.7255 -0.9980 37525TIP3 H269150 1.130 4.656 3.359 2.1990 0.5610 0.2046 37526TIP3 OH269151 7.120 4.913 2.385 0.1713 0.2495 0.1132 37526TIP3 H169152 7.046 4.953 2.338 0.2968 0.1566 -0.1619 37526TIP3 H269153 7.147 4.840 2.330 0.3189 0.1411 0.3313 37527TIP3 OH269154 10.309 6.090 1.239 0.2350 -0.0568 -0.1163 37527TIP3 H169155 10.358 6.045 1.170 -0.3986 -0.2196 -0.4709 37527TIP3 H269156 10.218 6.065 1.224 -0.0697 0.9125 0.0092 37528TIP3 OH269157 5.545 6.283 2.904 -0.1031 0.4308 -0.1307 37528TIP3 H169158 5.512 6.213 2.848 1.3539 0.3035 -0.8790 37528TIP3 H269159 5.525 6.363 2.856 -1.9094 0.5909 0.7968 37529TIP3 OH269160 3.061 3.018 0.808 -0.5858 -0.3901 0.1067 37529TIP3 H169161 3.032 2.938 0.764 -0.2552 -0.2946 -0.2898 37529TIP3 H269162 3.009 3.087 0.767 0.3879 -0.1840 -0.8024 37530TIP3 OH269163 4.868 8.617 4.295 -0.0655 0.0809 0.4544 37530TIP3 H169164 4.922 8.688 4.260 0.4885 -0.0848 0.9634 37530TIP3 H269165 4.859 8.556 4.222 2.6837 -1.2160 1.0895 37531TIP3 OH269166 2.808 2.673 3.617 -0.1863 -0.4152 -0.4180 37531TIP3 H169167 2.738 2.639 3.673 1.9208 -3.4445 0.6348 37531TIP3 H269168 2.855 2.736 3.671 -0.8005 0.0117 -0.3751 37532TIP3 OH269169 2.550 0.447 4.017 0.1236 -0.3226 0.3811 37532TIP3 H169170 2.560 0.368 3.963 -0.6322 0.8306 -1.5400 37532TIP3 H269171 2.467 0.434 4.063 -0.5270 -0.2471 -0.7194 37533TIP3 OH269172 8.406 10.306 0.675 -0.3081 0.1685 -0.2133 37533TIP3 H169173 8.412 10.311 0.580 -1.9297 -0.0098 -0.3494 37533TIP3 H269174 8.404 10.398 0.703 0.1435 0.2206 -0.3402 37534TIP3 OH269175 0.504 9.726 4.380 -0.5167 -0.1989 -0.0489 37534TIP3 H169176 0.535 9.717 4.470 -0.3556 2.1443 0.2112 37534TIP3 H269177 0.413 9.697 4.383 -0.1319 -1.3984 0.5527 37535TIP3 OH269178 2.907 8.111 5.167 -0.8875 -0.0966 -0.0338 37535TIP3 H169179 2.898 8.126 5.261 -1.9471 -0.1206 -0.1131 37535TIP3 H269180 2.891 8.196 5.128 -0.6957 -0.1378 -0.2003 37536TIP3 OH269181 4.722 1.137 11.235 0.3534 -0.2545 -0.4776 37536TIP3 H169182 4.787 1.122 11.166 1.2908 1.0906 0.0721 37536TIP3 H269183 4.774 1.145 11.315 -0.5915 -0.2381 0.1499 37537TIP3 OH269184 1.096 4.043 0.807 0.3601 -0.6970 -0.4011 37537TIP3 H169185 1.109 3.972 0.744 1.5859 -1.7411 0.9561 37537TIP3 H269186 1.042 4.004 0.876 2.1970 -0.7854 1.0407 37538TIP3 OH269187 8.165 10.168 3.310 -0.2856 -0.8993 0.0693 37538TIP3 H169188 8.194 10.163 3.401 1.7875 -1.9236 -0.5992 37538TIP3 H269189 8.080 10.123 3.310 0.3260 -2.1506 1.2707 37539TIP3 OH269190 1.297 5.958 10.129 -0.2194 -0.2396 0.0204 37539TIP3 H169191 1.253 5.889 10.178 0.6214 -0.1998 0.8629 37539TIP3 H269192 1.244 5.969 10.049 -0.7390 -1.3689 0.1951 37540TIP3 OH269193 6.867 5.884 0.162 -0.5774 -0.1376 -0.1015 37540TIP3 H169194 6.927 5.845 0.099 0.8250 1.0993 0.4036 37540TIP3 H269195 6.824 5.809 0.203 -0.7050 -0.9966 -1.7128 37541TIP3 OH269196 8.935 4.495 1.831 0.1257 -0.4778 -0.6146 37541TIP3 H169197 8.865 4.452 1.782 -0.0014 0.1383 -0.9880 37541TIP3 H269198 8.935 4.585 1.799 -1.3920 0.5781 1.9899 37542TIP3 OH269199 0.891 9.036 0.179 -0.3667 0.6952 0.1550 37542TIP3 H169200 0.884 9.129 0.202 0.6228 0.8411 -0.0644 37542TIP3 H269201 0.974 9.030 0.131 1.4600 -0.8959 3.2151 37543TIP3 OH269202 3.738 0.234 11.318 -0.2094 0.1852 0.1882 37543TIP3 H169203 3.830 0.229 11.343 -0.2205 -1.5536 0.0227 37543TIP3 H269204 3.699 0.154 11.353 -1.5484 0.6365 -0.1884 37544TIP3 OH269205 6.102 9.108 3.137 -0.5856 0.2955 0.5244 37544TIP3 H169206 6.176 9.146 3.184 1.3423 -2.0891 -0.3626 37544TIP3 H269207 6.056 9.056 3.202 1.1076 -1.6541 0.2723 37545TIP3 OH269208 3.630 3.075 4.597 -0.0420 0.2606 0.2258 37545TIP3 H169209 3.561 3.118 4.648 -0.2151 0.7802 -0.4244 37545TIP3 H269210 3.698 3.054 4.661 -0.9416 -0.5694 0.9303 37546TIP3 OH269211 5.978 3.644 0.306 0.4565 -0.3654 -0.1048 37546TIP3 H169212 5.887 3.674 0.315 0.0698 -0.9556 -1.7192 37546TIP3 H269213 5.993 3.590 0.385 -0.2654 0.4927 0.6444 37547TIP3 OH269214 4.451 10.232 3.475 -0.2890 -0.0922 0.1004 37547TIP3 H169215 4.478 10.169 3.541 1.8332 -1.5177 -1.9562 37547TIP3 H269216 4.401 10.179 3.411 -0.8377 0.8765 -0.2925 37548TIP3 OH269217 0.415 1.580 0.631 0.1464 -0.2604 0.1036 37548TIP3 H169218 0.408 1.675 0.635 0.7304 -0.2072 -0.0183 37548TIP3 H269219 0.503 1.564 0.596 -0.5772 -0.8115 -1.5584 37549TIP3 OH269220 8.246 9.503 2.985 0.0951 -0.0301 0.2055 37549TIP3 H169221 8.303 9.542 2.919 -0.8139 1.1835 0.1058 37549TIP3 H269222 8.285 9.527 3.069 -0.6342 1.4434 0.1541 37550TIP3 OH269223 1.763 11.541 2.260 0.0908 -0.4972 -0.0879 37550TIP3 H169224 1.792 11.495 2.339 -0.5812 -2.3992 -0.9085 37550TIP3 H269225 1.671 11.562 2.278 -0.1798 -1.2926 -0.5021 37551TIP3 OH269226 3.503 4.985 1.498 -0.3079 -0.2078 -0.4229 37551TIP3 H169227 3.473 4.969 1.409 -2.6352 0.1110 0.2253 37551TIP3 H269228 3.477 5.076 1.516 -1.2893 -0.7460 1.0685 37552TIP3 OH269229 11.277 0.881 3.465 0.4293 0.2785 -0.4726 37552TIP3 H169230 11.256 0.792 3.436 0.6167 0.3144 -0.7243 37552TIP3 H269231 11.194 0.916 3.499 0.6465 -0.4746 0.9101 37553TIP3 OH269232 10.948 3.995 11.554 0.0982 -0.1935 0.3188 37553TIP3 H169233 10.989 4.051 11.619 -0.6036 0.0179 0.5897 37553TIP3 H269234 11.002 3.916 11.553 0.8083 0.2820 0.2883 37554TIP3 OH269235 11.605 5.505 12.304 -0.1017 -0.6594 0.5805 37554TIP3 H169236 11.512 5.485 12.312 -0.1368 -0.8526 -0.2251 37554TIP3 H269237 11.608 5.598 12.283 -0.1378 -0.7632 0.1113 37555TIP3 OH269238 6.221 9.425 1.196 1.0243 0.0044 -0.0146 37555TIP3 H169239 6.173 9.434 1.114 0.5658 -0.9485 0.1370 37555TIP3 H269240 6.312 9.409 1.170 1.1300 0.9999 -0.3089 37556TIP3 OH269241 1.561 9.533 1.917 0.2940 -0.2432 -0.0110 37556TIP3 H169242 1.497 9.514 1.985 -0.6193 1.0342 -0.4702 37556TIP3 H269243 1.570 9.629 1.918 -1.1972 0.0674 -2.8832 37557TIP3 OH269244 0.993 8.034 0.763 -0.0126 -0.0494 0.0667 37557TIP3 H169245 1.082 8.069 0.752 -0.4078 1.1039 0.4474 37557TIP3 H269246 0.992 8.001 0.853 -0.6336 1.9676 0.8329 37558TIP3 OH269247 9.743 3.961 13.259 -0.1709 -0.1460 -0.4572 37558TIP3 H169248 9.827 3.918 13.274 -0.7839 -0.9290 0.9780 37558TIP3 H269249 9.678 3.900 13.293 -1.2384 0.9894 -0.3655 37559TIP3 OH269250 2.502 4.123 4.045 0.1385 0.5600 0.1661 37559TIP3 H169251 2.445 4.100 3.972 1.1929 0.6733 -0.7231 37559TIP3 H269252 2.445 4.121 4.122 -1.1622 1.1234 -0.7454 37560TIP3 OH269253 2.204 7.718 10.234 -0.3659 0.2664 0.3962 37560TIP3 H169254 2.206 7.807 10.197 0.1165 0.2667 0.4273 37560TIP3 H269255 2.140 7.724 10.305 0.5030 0.8852 1.1502 37561TIP3 OH269256 7.081 1.610 2.104 0.5525 -0.4430 -0.4007 37561TIP3 H169257 6.991 1.586 2.125 1.1762 -0.4940 2.6258 37561TIP3 H269258 7.107 1.548 2.037 -1.0751 -1.6389 0.0112 37562TIP3 OH269259 2.081 4.559 4.237 -0.3329 -0.1522 -0.0929 37562TIP3 H169260 2.067 4.515 4.153 0.4500 -1.1634 0.2707 37562TIP3 H269261 2.049 4.648 4.224 -2.2588 -0.8919 -0.7797 37563TIP3 OH269262 0.747 7.671 1.998 -0.5066 -0.1179 0.4348 37563TIP3 H169263 0.766 7.608 1.929 -0.6651 0.8390 -0.5102 37563TIP3 H269264 0.728 7.617 2.076 -0.2162 -1.2049 -0.2317 37564TIP3 OH269265 11.391 10.801 1.150 -0.0694 -0.0982 0.2953 37564TIP3 H169266 11.326 10.871 1.161 0.4826 0.3480 0.8147 37564TIP3 H269267 11.349 10.723 1.186 -0.5944 0.0270 -0.0460 37565TIP3 OH269268 0.525 8.180 12.297 0.1862 -0.2225 -0.0250 37565TIP3 H169269 0.495 8.168 12.207 -0.5399 -1.0716 0.3263 37565TIP3 H269270 0.520 8.275 12.311 -1.3449 -0.2321 -0.3292 37566TIP3 OH269271 6.890 4.669 2.929 -0.1001 -0.2498 0.5705 37566TIP3 H169272 6.820 4.605 2.938 0.7218 -1.4711 -1.1758 37566TIP3 H269273 6.849 4.744 2.885 -0.5368 -0.5571 0.4569 37567TIP3 OH269274 11.573 6.980 3.942 -0.2160 -0.1593 -0.0780 37567TIP3 H169275 11.583 6.922 3.867 -0.9019 0.0657 -0.3553 37567TIP3 H269276 11.661 7.012 3.960 -0.0815 -0.0245 -0.9400 37568TIP3 OH269277 6.815 3.131 3.723 0.3976 -0.2226 -0.3597 37568TIP3 H169278 6.799 3.196 3.791 -0.4082 0.3569 -1.0725 37568TIP3 H269279 6.732 3.126 3.675 1.0863 -0.2728 -1.5894 37569TIP3 OH269280 9.412 1.445 -0.028 -0.4402 -0.3175 0.3755 37569TIP3 H169281 9.485 1.479 0.024 -1.2266 0.5375 0.9296 37569TIP3 H269282 9.378 1.372 0.024 -0.8247 0.1349 0.7639 37570TIP3 OH269283 4.316 2.755 0.238 0.2129 0.1835 -0.4284 37570TIP3 H169284 4.297 2.798 0.321 -0.6114 0.2854 -0.6657 37570TIP3 H269285 4.390 2.697 0.258 -1.8403 -2.1096 1.1533 37571TIP3 OH269286 9.449 0.243 11.091 0.3222 -0.3337 0.3447 37571TIP3 H169287 9.485 0.321 11.132 1.1628 0.3195 -1.5294 37571TIP3 H269288 9.476 0.249 10.999 -1.8554 -1.4726 -0.4458 37572TIP3 OH269289 6.401 2.435 2.752 0.8058 0.2446 0.0231 37572TIP3 H169290 6.455 2.467 2.825 -0.9366 -0.1336 1.5656 37572TIP3 H269291 6.337 2.505 2.737 -0.4844 -0.7494 0.6722 37573TIP3 OH269292 7.043 3.998 12.755 -0.4528 -0.3033 0.4307 37573TIP3 H169293 6.968 4.053 12.776 -0.2166 0.3829 -0.4461 37573TIP3 H269294 7.119 4.049 12.785 -0.2822 -0.6070 0.5254 37574TIP3 OH269295 10.412 3.198 13.411 0.2632 0.7339 -0.1362 37574TIP3 H169296 10.395 3.209 13.505 0.6995 -0.3813 0.0878 37574TIP3 H269297 10.327 3.175 13.374 0.2805 0.1598 0.1649 37575TIP3 OH269298 3.522 10.610 11.229 0.5289 -0.3042 -0.6368 37575TIP3 H169299 3.597 10.580 11.279 -0.6530 -1.2131 0.6881 37575TIP3 H269300 3.524 10.558 11.148 1.0632 -0.6678 -0.3929 37576TIP3 OH269301 1.283 2.765 4.412 0.5312 -0.1837 0.5113 37576TIP3 H169302 1.370 2.754 4.449 0.3398 0.5125 1.2060 37576TIP3 H269303 1.230 2.799 4.485 -0.8271 -2.4704 0.6924 37577TIP3 OH269304 7.330 1.777 0.773 -0.8106 0.7201 -0.0626 37577TIP3 H169305 7.375 1.696 0.795 -1.2860 0.4693 0.0186 37577TIP3 H269306 7.390 1.824 0.715 -0.1841 0.6946 0.5615 37578TIP3 OH269307 0.613 6.511 13.289 0.3221 0.0299 -0.2973 37578TIP3 H169308 0.699 6.540 13.318 -1.2922 3.5345 1.6791 37578TIP3 H269309 0.584 6.579 13.228 -0.7701 -1.5216 -1.6058 37579TIP3 OH269310 10.330 7.275 8.413 -0.3464 -0.0052 0.0446 37579TIP3 H169311 10.270 7.255 8.342 -0.3945 -1.3701 0.4388 37579TIP3 H269312 10.316 7.368 8.432 -1.2399 0.0536 -0.8649 37580TIP3 OH269313 3.488 3.403 12.166 0.1089 0.6625 0.0334 37580TIP3 H169314 3.450 3.361 12.089 -0.3071 -0.6675 0.9339 37580TIP3 H269315 3.422 3.468 12.192 -0.1239 0.5382 -0.2452 37581TIP3 OH269316 2.806 11.574 2.571 0.5682 0.1338 0.3143 37581TIP3 H169317 2.887 11.626 2.569 1.2921 -0.7647 2.7700 37581TIP3 H269318 2.835 11.485 2.592 -1.0437 -0.0969 1.8166 37582TIP3 OH269319 10.549 2.616 1.568 -0.0648 0.0460 -0.0336 37582TIP3 H169320 10.634 2.599 1.529 0.4606 0.4478 0.9108 37582TIP3 H269321 10.497 2.654 1.498 0.5915 -0.0291 -0.5632 37583TIP3 OH269322 8.926 8.379 1.355 -0.4755 -0.6176 0.3191 37583TIP3 H169323 8.960 8.466 1.338 -0.9141 -0.7646 -1.4754 37583TIP3 H269324 8.953 8.327 1.279 -0.1570 -2.0685 1.3829 37584TIP3 OH269325 5.278 3.468 4.528 0.4857 0.1080 -0.1772 37584TIP3 H169326 5.195 3.433 4.496 0.1276 1.5515 -0.9533 37584TIP3 H269327 5.338 3.459 4.453 0.5440 0.6004 -0.1956 37585TIP3 OH269328 4.137 5.442 12.018 -0.0158 -0.5547 0.3777 37585TIP3 H169329 4.088 5.508 12.068 -2.1121 -0.5913 -1.4526 37585TIP3 H269330 4.227 5.474 12.019 -0.8819 2.2005 -0.1189 37586TIP3 OH269331 0.057 2.574 0.162 0.7364 -0.4650 -0.2103 37586TIP3 H169332 -0.022 2.620 0.189 2.3523 2.3293 0.0945 37586TIP3 H269333 0.025 2.495 0.118 -2.2146 0.8625 -0.6511 37587TIP3 OH269334 5.422 6.179 3.888 -0.5546 0.6587 0.4780 37587TIP3 H169335 5.353 6.148 3.947 0.3389 0.3747 1.3981 37587TIP3 H269336 5.415 6.123 3.811 -1.8283 1.1271 0.2178 37588TIP3 OH269337 4.616 5.120 2.157 -0.0161 -0.1554 -0.3487 37588TIP3 H169338 4.667 5.200 2.170 1.7034 -1.4215 1.5725 37588TIP3 H269339 4.674 5.062 2.108 -0.8842 -0.5352 -0.9474 37589TIP3 OH269340 2.879 11.067 13.144 -0.3669 0.3720 -0.2825 37589TIP3 H169341 2.876 11.159 13.116 -0.7636 -0.0728 -1.8123 37589TIP3 H269342 2.861 11.070 13.238 -2.6312 1.7147 -0.6801 37590TIP3 OH269343 9.488 2.548 2.019 1.0935 0.5825 0.4388 37590TIP3 H169344 9.482 2.453 2.023 0.0614 0.6210 0.3235 37590TIP3 H269345 9.541 2.573 2.094 -0.3053 0.0350 1.6570 37591TIP3 OH269346 10.981 6.097 2.944 -0.1327 0.3875 -0.5066 37591TIP3 H169347 10.917 6.056 2.885 -0.6857 0.4317 0.0501 37591TIP3 H269348 10.937 6.177 2.973 -0.1228 0.0504 0.4524 37592TIP3 OH269349 1.330 8.552 1.018 0.1405 0.5734 -0.2705 37592TIP3 H169350 1.286 8.627 0.979 -0.4058 1.0967 1.3126 37592TIP3 H269351 1.272 8.523 1.088 1.9064 0.7704 1.3507 37593TIP3 OH269352 1.806 6.894 13.369 -0.5010 0.6404 0.4267 37593TIP3 H169353 1.858 6.813 13.362 -2.5454 -0.6045 -1.6473 37593TIP3 H269354 1.750 6.879 13.445 0.6606 1.1167 1.4137 37594TIP3 OH269355 3.733 6.987 0.488 0.2535 0.1283 0.1649 37594TIP3 H169356 3.670 6.915 0.485 -0.6779 0.9484 -1.1922 37594TIP3 H269357 3.806 6.957 0.435 0.6090 -0.4360 0.9429 37595TIP3 OH269358 8.602 3.694 2.609 -0.8818 0.1671 0.3563 37595TIP3 H169359 8.514 3.697 2.648 -0.3190 1.9196 1.6116 37595TIP3 H269360 8.621 3.785 2.587 0.4583 -0.2605 -0.3647 37596TIP3 OH269361 3.064 2.430 3.792 0.2171 0.2854 -0.2925 37596TIP3 H169362 3.071 2.391 3.879 -1.1976 0.4505 -0.0830 37596TIP3 H269363 3.146 2.479 3.781 -0.3908 1.9509 1.8091 37597TIP3 OH269364 5.930 6.997 2.159 0.1578 -0.2109 0.0896 37597TIP3 H169365 5.839 6.968 2.168 0.4724 -1.5809 -0.8493 37597TIP3 H269366 5.982 6.927 2.198 0.8457 0.2435 0.0110 37598TIP3 OH269367 0.238 9.383 3.608 0.0343 -0.3081 0.5768 37598TIP3 H169368 0.311 9.323 3.602 -0.6872 -1.4556 2.4731 37598TIP3 H269369 0.197 9.364 3.693 -3.0175 -0.3932 -0.7733 37599TIP3 OH269370 4.148 10.344 3.514 0.0736 -0.4404 -0.1708 37599TIP3 H169371 4.140 10.422 3.458 1.4205 1.1430 1.7073 37599TIP3 H269372 4.233 10.307 3.491 0.4785 0.0202 0.5467 37600TIP3 OH269373 9.353 0.450 1.840 0.1053 0.4701 -0.0921 37600TIP3 H169374 9.260 0.473 1.837 0.0223 0.7386 2.5465 37600TIP3 H269375 9.399 0.533 1.827 -0.0451 0.6030 0.2299 37601TIP3 OH269376 4.858 4.256 3.000 0.0354 -0.1821 -0.1069 37601TIP3 H169377 4.849 4.321 2.930 -0.0877 -2.9906 -2.9086 37601TIP3 H269378 4.952 4.251 3.016 0.4184 -1.6487 -2.4007 37602TIP3 OH269379 3.254 5.780 1.536 -0.8668 -0.7993 0.3524 37602TIP3 H169380 3.292 5.692 1.531 0.2525 -0.2803 -0.7666 37602TIP3 H269381 3.207 5.791 1.453 -0.8083 -0.2578 0.3848 37603TIP3 OH269382 7.172 6.864 3.813 -0.0337 -0.0716 -0.1281 37603TIP3 H169383 7.267 6.864 3.830 -0.3983 -0.7058 2.2325 37603TIP3 H269384 7.138 6.793 3.867 -1.9190 0.3452 -0.6974 37604TIP3 OH269385 9.878 1.224 2.252 -0.1806 0.2200 0.4262 37604TIP3 H169386 9.844 1.275 2.179 -0.9000 0.0605 0.6472 37604TIP3 H269387 9.869 1.281 2.328 0.5906 0.3949 0.3986 37605TIP3 OH269388 4.563 1.663 13.190 -0.1928 0.1059 -0.1839 37605TIP3 H169389 4.657 1.682 13.190 -0.0445 -0.4692 1.8667 37605TIP3 H269390 4.534 1.682 13.279 -1.6433 -1.5346 -0.2601 37606TIP3 OH269391 8.772 9.913 1.804 0.4695 -0.5315 0.0541 37606TIP3 H169392 8.698 9.858 1.829 -0.2668 1.3694 2.4869 37606TIP3 H269393 8.733 9.996 1.778 1.6335 1.3907 3.7758 37607TIP3 OH269394 9.340 8.317 2.489 -0.5787 0.2418 0.2337 37607TIP3 H169395 9.253 8.318 2.530 0.5562 1.8381 2.8733 37607TIP3 H269396 9.369 8.408 2.491 1.2193 -0.2778 -0.4575 37608TIP3 OH269397 9.023 7.352 2.760 -0.1439 0.1113 0.3843 37608TIP3 H169398 9.068 7.280 2.715 -0.9931 0.8978 -1.8273 37608TIP3 H269399 8.945 7.310 2.799 -0.6881 -0.1983 -0.9743 37609TIP3 OH269400 0.791 1.431 2.083 -0.5588 0.1013 0.3782 37609TIP3 H169401 0.806 1.497 2.016 0.5716 1.1666 1.6289 37609TIP3 H269402 0.696 1.419 2.085 -0.7365 1.3433 -0.1795 37610TIP3 OH269403 2.174 11.487 6.049 -0.1341 0.4424 0.0659 37610TIP3 H169404 2.156 11.483 5.955 0.7313 0.6956 -0.1282 37610TIP3 H269405 2.157 11.578 6.073 2.1344 1.0737 -0.4305 37611TIP3 OH269406 6.856 0.206 2.661 -0.3675 0.2299 -0.3512 37611TIP3 H169407 6.931 0.146 2.657 -1.3010 -1.0319 0.2430 37611TIP3 H269408 6.812 0.195 2.577 -1.0683 -0.6797 0.1111 37612TIP3 OH269409 2.521 2.962 3.675 0.2104 -0.0479 0.0056 37612TIP3 H169410 2.434 2.945 3.640 -0.3100 1.0766 0.7226 37612TIP3 H269411 2.535 2.894 3.741 -0.9361 0.9070 1.2727 37613TIP3 OH269412 2.989 8.305 3.995 -0.1255 -0.1687 0.5947 37613TIP3 H169413 2.957 8.277 4.081 1.3602 0.3180 1.3475 37613TIP3 H269414 3.081 8.280 3.994 -0.1664 -0.3510 -0.9627 37614TIP3 OH269415 5.216 3.263 2.102 -0.0045 -0.1368 0.2311 37614TIP3 H169416 5.197 3.226 2.188 0.0749 1.0496 0.7769 37614TIP3 H269417 5.311 3.256 2.093 -0.2332 -2.7557 -0.9584 37615TIP3 OH269418 1.865 0.321 2.932 0.0067 0.3896 0.2898 37615TIP3 H169419 1.889 0.239 2.975 -1.2666 -0.2082 -0.0947 37615TIP3 H269420 1.775 0.307 2.901 -0.3641 2.0419 0.4938 37616TIP3 OH269421 4.549 7.906 4.206 -0.0570 -0.1128 -0.1907 37616TIP3 H169422 4.455 7.908 4.189 0.0853 0.0255 -1.0221 37616TIP3 H269423 4.570 7.996 4.233 -0.7041 -0.8817 3.3192 37617TIP3 OH269424 4.640 2.024 3.609 -0.3436 0.2891 0.2329 37617TIP3 H169425 4.586 2.068 3.542 -1.9586 0.1880 1.4008 37617TIP3 H269426 4.636 2.083 3.684 1.3727 0.3554 0.3018 37618TIP3 OH269427 10.049 8.367 8.548 0.0562 0.0519 -0.1766 37618TIP3 H169428 10.068 8.363 8.642 0.0279 -0.6027 -0.1960 37618TIP3 H269429 10.074 8.456 8.523 1.4129 -0.1959 0.1763 37619TIP3 OH269430 2.148 2.864 10.427 -0.5837 0.0215 0.2671 37619TIP3 H169431 2.239 2.892 10.435 -0.8684 1.0472 0.0504 37619TIP3 H269432 2.102 2.940 10.391 -1.6335 -0.2876 0.8984 37620TIP3 OH269433 5.177 3.175 0.929 -0.0419 -0.2667 0.1263 37620TIP3 H169434 5.189 3.268 0.948 -0.0844 -0.2593 0.1167 37620TIP3 H269435 5.255 3.133 0.965 -0.3686 -0.3199 0.7941 37621TIP3 OH269436 4.422 3.777 12.623 -0.5430 0.3212 0.1875 37621TIP3 H169437 4.347 3.836 12.626 -0.3361 0.5745 0.4781 37621TIP3 H269438 4.415 3.734 12.538 -0.3988 1.1705 -0.2665 37622TIP3 OH269439 7.408 8.472 1.828 -0.4945 -0.3038 0.2742 37622TIP3 H169440 7.389 8.558 1.792 0.6914 -0.1080 0.0672 37622TIP3 H269441 7.470 8.488 1.899 -2.0041 -0.7885 1.7580 37623TIP3 OH269442 0.419 9.413 13.459 0.1902 0.1977 0.0783 37623TIP3 H169443 0.494 9.423 13.401 -0.8400 -0.1497 -1.3620 37623TIP3 H269444 0.345 9.394 13.401 -0.9845 0.3158 1.4647 37624TIP3 OH269445 6.285 4.792 2.316 0.2872 -0.1332 -0.4723 37624TIP3 H169446 6.200 4.770 2.354 1.0247 -2.8475 -0.1836 37624TIP3 H269447 6.290 4.739 2.236 1.4863 0.4132 -0.7839 37625TIP3 OH269448 9.122 0.617 2.551 -0.3978 0.4115 -0.0710 37625TIP3 H169449 9.167 0.554 2.494 -0.4238 0.5431 -0.2389 37625TIP3 H269450 9.030 0.590 2.548 -0.2665 -0.1288 0.6283 37626TIP3 OH269451 2.914 11.471 4.371 -0.3478 -0.7607 0.5492 37626TIP3 H169452 2.885 11.561 4.357 -1.6682 -0.7069 3.0384 37626TIP3 H269453 2.841 11.418 4.342 0.5007 -1.0878 -1.0870 37627TIP3 OH269454 2.809 5.807 3.611 0.0225 -0.0259 0.3465 37627TIP3 H169455 2.887 5.859 3.633 -0.1077 0.2343 0.1945 37627TIP3 H269456 2.770 5.786 3.695 -1.7416 2.8788 0.3852 37628TIP3 OH269457 6.691 7.299 2.281 0.2080 0.0330 -0.0952 37628TIP3 H169458 6.752 7.287 2.209 0.3151 -1.2890 0.1944 37628TIP3 H269459 6.610 7.330 2.239 0.9436 1.4578 -0.5142 37629TIP3 OH269460 7.069 6.202 2.010 0.1666 -0.2629 0.4028 37629TIP3 H169461 7.025 6.134 1.957 0.1201 -1.0476 1.4117 37629TIP3 H269462 7.106 6.262 1.946 -0.5433 -0.7707 -0.5128 37630TIP3 OH269463 8.907 2.835 1.787 -0.2842 0.2727 -0.1462 37630TIP3 H169464 8.858 2.768 1.835 0.1469 -0.4426 -0.6820 37630TIP3 H269465 8.991 2.793 1.768 0.3267 1.2885 0.2752 37631TIP3 OH269466 8.411 9.245 2.478 -0.3438 -0.1794 -0.7778 37631TIP3 H169467 8.406 9.152 2.454 -0.8673 0.1224 -1.9262 37631TIP3 H269468 8.359 9.252 2.558 0.0974 -0.9564 -0.4157 37632TIP3 OH269469 4.610 8.915 -0.007 -0.0141 0.0223 -0.6665 37632TIP3 H169470 4.647 8.959 0.070 -1.2826 -0.4355 0.2329 37632TIP3 H269471 4.634 8.823 0.004 -0.6768 -0.1365 -0.5230 37633TIP3 OH269472 8.147 3.100 11.981 0.6078 0.6855 0.4974 37633TIP3 H169473 8.238 3.072 11.995 0.3956 -0.7610 -0.7074 37633TIP3 H269474 8.095 3.037 12.031 0.1817 -0.4071 -1.2176 37634TIP3 OH269475 8.828 3.806 2.255 -0.2068 0.7908 -0.4909 37634TIP3 H169476 8.761 3.781 2.319 0.0229 -1.4623 -1.0269 37634TIP3 H269477 8.822 3.901 2.250 -2.1460 0.8052 0.7985 37635TIP3 OH269478 5.685 10.097 2.600 0.3974 -0.5555 0.0394 37635TIP3 H169479 5.627 10.150 2.546 -1.3982 -0.8321 1.5894 37635TIP3 H269480 5.718 10.158 2.666 0.9626 -0.6558 -0.1474 37636TIP3 OH269481 2.192 4.253 4.539 0.4227 1.1778 -0.2712 37636TIP3 H169482 2.102 4.243 4.570 -0.0383 0.0944 -1.8452 37636TIP3 H269483 2.247 4.224 4.612 -0.4707 1.9368 0.7398 37637TIP3 OH269484 6.636 6.465 1.671 -0.2064 -1.1909 -0.3111 37637TIP3 H169485 6.673 6.553 1.663 -0.1842 -1.1932 -0.2291 37637TIP3 H269486 6.594 6.465 1.757 1.0265 -1.7299 0.3148 37638TIP3 OH269487 3.268 0.022 4.825 -0.7346 -0.4074 -0.6158 37638TIP3 H169488 3.289 0.084 4.755 0.2223 1.7433 1.4657 37638TIP3 H269489 3.189 0.058 4.866 -0.0252 -0.3871 0.7839 37639TIP3 OH269490 3.864 6.410 11.545 0.3108 -0.1655 0.0809 37639TIP3 H169491 3.922 6.410 11.469 -0.2655 -0.9803 -0.3786 37639TIP3 H269492 3.834 6.501 11.553 3.2032 0.7816 1.5986 37640TIP3 OH269493 9.243 3.869 3.099 0.4735 -0.0566 0.1474 37640TIP3 H169494 9.301 3.825 3.161 -0.2631 -1.4308 -0.0914 37640TIP3 H269495 9.183 3.800 3.068 0.1649 0.8051 -1.3184 37641TIP3 OH269496 9.739 2.619 2.903 -0.0433 -0.4709 -0.4701 37641TIP3 H169497 9.809 2.558 2.926 0.7145 0.6722 0.4102 37641TIP3 H269498 9.786 2.698 2.874 -0.9421 0.6408 0.9860 37642TIP3 OH269499 8.749 3.300 3.688 -0.3174 -0.5559 0.4421 37642TIP3 H169500 8.679 3.239 3.664 -0.4353 -0.9574 1.7154 37642TIP3 H269501 8.830 3.249 3.677 -0.1528 0.0555 -1.4893 37643TIP3 OH269502 1.715 2.273 4.493 0.2106 0.1822 0.1544 37643TIP3 H169503 1.697 2.335 4.563 -0.3826 -0.9310 1.0187 37643TIP3 H269504 1.630 2.260 4.451 -0.3477 -2.1868 1.8174 37644TIP3 OH269505 9.885 1.916 2.013 -0.8292 0.1715 -0.6700 37644TIP3 H169506 9.829 1.914 1.935 -1.3235 -3.0581 -0.3605 37644TIP3 H269507 9.937 1.836 2.007 -0.3014 0.2304 1.9065 37645TIP3 OH269508 9.901 2.245 4.598 -0.1562 0.4068 0.3354 37645TIP3 H169509 9.936 2.192 4.669 -1.6439 -0.4516 0.4835 37645TIP3 H269510 9.977 2.270 4.546 0.7043 -0.9645 0.8928 37646TIP3 OH269511 4.482 7.867 12.688 0.0737 0.2184 0.3080 37646TIP3 H169512 4.472 7.960 12.707 1.8219 0.3097 1.0072 37646TIP3 H269513 4.573 7.859 12.658 -0.2075 -1.1874 -0.2196 37647TIP3 OH269514 1.314 3.118 3.377 -0.5301 0.7880 0.4340 37647TIP3 H169515 1.396 3.168 3.372 0.0232 -0.1626 -0.5460 37647TIP3 H269516 1.289 3.104 3.285 -0.3301 -1.2140 0.6421 37648TIP3 OH269517 9.706 10.984 2.551 0.2924 -0.0714 -0.2616 37648TIP3 H169518 9.758 10.906 2.533 0.6032 0.2415 -0.7392 37648TIP3 H269519 9.624 10.970 2.505 0.2781 -0.1975 -0.1972 37649TIP3 OH269520 1.142 11.433 2.564 -0.0219 0.1373 -0.4741 37649TIP3 H169521 1.228 11.473 2.574 -0.3953 0.7257 0.5139 37649TIP3 H269522 1.082 11.506 2.551 -0.6164 -0.1370 0.6195 37650TIP3 OH269523 4.288 9.060 13.336 0.7876 -0.2040 -0.2790 37650TIP3 H169524 4.243 9.023 13.412 1.0194 -0.2280 -0.1507 37650TIP3 H269525 4.322 9.144 13.367 1.3279 -0.4486 -0.2022 37651TIP3 OH269526 4.640 0.433 1.346 -0.5106 0.3805 -0.5660 37651TIP3 H169527 4.643 0.427 1.441 -0.8799 0.6268 -0.5349 37651TIP3 H269528 4.624 0.526 1.329 -2.3576 0.0498 -0.8168 37652TIP3 OH269529 9.323 7.029 0.849 -0.1644 0.2954 -0.3719 37652TIP3 H169530 9.306 6.996 0.761 2.3028 -1.2430 -0.3548 37652TIP3 H269531 9.305 6.954 0.906 -2.0953 1.3827 0.5307 37653TIP3 OH269532 10.052 10.362 12.846 0.3832 0.6159 0.7277 37653TIP3 H169533 9.961 10.386 12.827 0.5198 0.0541 -0.7458 37653TIP3 H269534 10.098 10.376 12.764 1.0511 -1.7571 0.6156 37654TIP3 OH269535 1.693 3.174 2.431 -0.1013 -0.1324 0.5151 37654TIP3 H169536 1.725 3.093 2.472 2.3120 1.0415 1.1323 37654TIP3 H269537 1.615 3.197 2.481 0.6383 -0.7502 2.0174 37655TIP3 OH269538 7.291 7.092 13.282 -0.0315 0.3164 0.0722 37655TIP3 H169539 7.366 7.125 13.232 -0.8193 -0.4227 -1.6407 37655TIP3 H269540 7.252 7.171 13.320 1.2557 0.7658 0.5284 37656TIP3 OH269541 5.744 4.913 4.153 -0.2984 0.0782 0.1741 37656TIP3 H169542 5.696 4.975 4.099 -1.9183 0.0149 1.4452 37656TIP3 H269543 5.690 4.834 4.152 0.8835 -0.7429 -0.0686 37657TIP3 OH269544 11.008 10.643 3.075 0.1683 -0.3389 -0.4964 37657TIP3 H169545 11.056 10.683 3.002 0.1343 0.8561 0.1216 37657TIP3 H269546 10.940 10.706 3.096 -0.2593 -0.9969 0.1288 37658TIP3 OH269547 9.406 3.403 11.921 0.4482 0.8540 -0.4885 37658TIP3 H169548 9.400 3.422 12.015 1.5626 -0.0358 -0.2147 37658TIP3 H269549 9.435 3.312 11.917 0.2449 0.8276 -1.7109 37659TIP3 OH269550 6.203 5.407 3.108 0.3444 -0.0302 -0.1784 37659TIP3 H169551 6.285 5.413 3.157 -0.0024 -0.7523 0.5169 37659TIP3 H269552 6.181 5.314 3.108 -1.0250 0.2615 0.6023 37660TIP3 OH269553 5.784 8.786 4.635 0.3420 0.0222 0.6262 37660TIP3 H169554 5.876 8.760 4.628 -0.3149 -2.0421 -3.0910 37660TIP3 H269555 5.767 8.833 4.554 -2.0675 -0.3536 0.8560 37661TIP3 OH269556 10.039 7.858 4.406 -0.3201 -0.3894 0.2180 37661TIP3 H169557 10.131 7.853 4.382 -0.2650 -0.1944 0.3863 37661TIP3 H269558 10.026 7.786 4.468 -0.2722 -0.3910 0.2258 37662TIP3 OH269559 6.447 10.849 12.660 -0.6659 0.1405 0.1766 37662TIP3 H169560 6.540 10.850 12.639 -0.7460 -0.7124 -0.2641 37662TIP3 H269561 6.418 10.760 12.638 -1.0069 -0.5149 2.8713 37663TIP3 OH269562 8.838 2.963 1.104 -0.2441 0.3179 -0.0271 37663TIP3 H169563 8.759 2.935 1.151 0.5413 -1.5579 0.2747 37663TIP3 H269564 8.910 2.925 1.155 0.7392 0.1671 -1.4805 37664TIP3 OH269565 5.638 0.239 4.823 -0.2672 -0.1565 -0.2216 37664TIP3 H169566 5.608 0.155 4.787 2.2444 -0.7014 -1.1919 37664TIP3 H269567 5.577 0.256 4.895 -0.9406 -2.7623 -0.0473 37665TIP3 OH269568 9.075 11.093 3.517 0.0252 0.1732 0.2840 37665TIP3 H169569 8.988 11.111 3.553 0.0861 1.3724 -0.1101 37665TIP3 H269570 9.059 11.033 3.445 -0.3805 -0.2841 0.7498 37666TIP3 OH269571 5.736 1.092 11.253 -0.1716 0.2322 -0.1509 37666TIP3 H169572 5.806 1.130 11.200 0.3353 0.2451 0.5201 37666TIP3 H269573 5.732 1.148 11.331 -1.5192 0.7614 -0.5663 37667TIP3 OH269574 6.429 5.657 2.344 0.1933 -0.0775 -0.0034 37667TIP3 H169575 6.345 5.623 2.313 -1.2367 1.3364 2.0848 37667TIP3 H269576 6.442 5.615 2.429 1.0155 0.6224 0.2299 37668TIP3 OH269577 1.478 10.862 0.412 -0.3122 0.0695 0.3170 37668TIP3 H169578 1.569 10.888 0.430 0.0741 -1.0001 -0.0356 37668TIP3 H269579 1.431 10.888 0.491 0.3393 0.4146 0.6074 37669TIP3 OH269580 0.118 2.009 1.609 -0.4572 0.0359 -0.3201 37669TIP3 H169581 0.136 1.933 1.664 -0.2356 -1.0617 -1.8420 37669TIP3 H269582 0.023 2.020 1.613 -0.6410 -1.1277 -1.0627 37670TIP3 OH269583 5.780 0.636 12.555 -0.0287 0.2382 0.0869 37670TIP3 H169584 5.755 0.719 12.596 2.5638 1.8444 -1.2758 37670TIP3 H269585 5.837 0.594 12.618 0.0500 0.3503 0.0913 37671TIP3 OH269586 4.629 6.529 2.285 0.2670 -0.0561 -0.6326 37671TIP3 H169587 4.592 6.485 2.362 -0.3677 -0.5220 -1.1885 37671TIP3 H269588 4.553 6.559 2.236 0.6789 0.7680 -0.7816 37672TIP3 OH269589 6.164 5.042 10.888 -0.4927 -0.6803 0.4767 37672TIP3 H169590 6.089 5.081 10.841 -0.5618 -1.1499 0.1889 37672TIP3 H269591 6.124 4.995 10.961 -0.3031 1.0926 1.7850 37673TIP3 OH269592 10.098 9.892 1.643 0.0567 0.1202 0.1997 37673TIP3 H169593 10.088 9.902 1.738 -1.5884 -0.5932 0.1477 37673TIP3 H269594 10.192 9.896 1.628 0.3191 0.9071 1.7748 37674TIP3 OH269595 2.453 10.294 4.906 0.1540 -0.5289 -0.2340 37674TIP3 H169596 2.361 10.318 4.922 0.4088 0.2569 0.0644 37674TIP3 H269597 2.469 10.222 4.967 0.6922 1.4945 2.1607 37675TIP3 OH269598 2.440 1.042 4.720 -0.5721 -0.4797 -0.1656 37675TIP3 H169599 2.526 1.074 4.693 0.0322 -1.0869 0.9507 37675TIP3 H269600 2.402 1.114 4.771 -1.5139 0.4828 -2.1387 37676TIP3 OH269601 1.683 11.544 4.238 0.1001 -0.6113 0.4352 37676TIP3 H169602 1.778 11.531 4.230 0.4612 1.3278 1.1949 37676TIP3 H269603 1.660 11.596 4.161 0.1642 1.2438 1.6159 37677TIP3 OH269604 4.465 2.491 2.033 -0.4336 0.4310 -0.2725 37677TIP3 H169605 4.442 2.428 2.102 -1.5163 0.8282 -0.2595 37677TIP3 H269606 4.397 2.558 2.038 -2.5553 -1.1613 -3.8669 37678TIP3 OH269607 3.184 4.024 0.440 0.1074 -0.1333 0.3565 37678TIP3 H169608 3.189 4.029 0.345 -0.3935 -0.0055 0.3392 37678TIP3 H269609 3.108 3.968 0.458 -1.0478 1.5021 0.7063 37679TIP3 OH269610 0.023 5.298 3.524 -0.2191 0.4098 0.0067 37679TIP3 H169611 0.107 5.288 3.570 0.3139 1.8322 -0.6067 37679TIP3 H269612 0.008 5.212 3.484 1.3535 0.3486 -0.5342 37680TIP3 OH269613 6.892 5.468 1.472 0.3503 -0.0116 0.1509 37680TIP3 H169614 6.846 5.501 1.394 1.0505 1.8469 0.4572 37680TIP3 H269615 6.827 5.414 1.517 0.3002 -2.1687 -2.2908 37681TIP3 OH269616 11.059 11.376 4.330 -0.2234 0.3254 -0.1231 37681TIP3 H169617 11.043 11.282 4.340 -0.2689 0.3801 0.3686 37681TIP3 H269618 11.145 11.390 4.371 0.2626 0.3323 -1.1191 37682TIP3 OH269619 3.319 4.794 4.755 -0.3212 0.6986 -0.0579 37682TIP3 H169620 3.366 4.813 4.836 -0.1128 -1.4036 0.3753 37682TIP3 H269621 3.227 4.809 4.776 -0.1233 1.9871 -0.0319 37683TIP3 OH269622 9.063 1.975 1.231 0.0993 0.2524 -0.6875 37683TIP3 H169623 9.042 2.034 1.159 0.9106 2.6825 0.9331 37683TIP3 H269624 9.045 2.026 1.310 -0.9655 -2.3554 0.9009 37684TIP3 OH269625 8.078 1.954 1.641 -0.8661 0.4406 0.2503 37684TIP3 H169626 7.990 1.989 1.655 -0.8792 0.1053 1.0829 37684TIP3 H269627 8.112 1.939 1.729 0.3479 1.3488 -0.0456 37685TIP3 OH269628 3.381 8.492 9.905 0.1490 0.9282 -0.1786 37685TIP3 H169629 3.422 8.405 9.911 -0.8676 0.3084 -1.5113 37685TIP3 H269630 3.351 8.511 9.994 1.9935 0.7535 0.5206 37686TIP3 OH269631 5.059 2.292 2.645 -0.6793 -0.3687 -0.0167 37686TIP3 H169632 5.069 2.198 2.659 1.9005 -0.2659 -0.6627 37686TIP3 H269633 5.100 2.308 2.560 0.6409 1.5697 0.9149 37687TIP3 OH269634 7.707 8.217 1.443 -0.1112 0.0567 0.0054 37687TIP3 H169635 7.791 8.220 1.489 -0.4547 -2.3445 0.9599 37687TIP3 H269636 7.644 8.251 1.507 -0.1721 -0.4436 0.2203 37688TIP3 OH269637 4.297 10.868 12.447 0.6821 -0.0574 -0.4461 37688TIP3 H169638 4.208 10.855 12.416 0.7059 -0.3638 -0.3847 37688TIP3 H269639 4.289 10.932 12.518 0.4078 -0.6881 0.1049 37689TIP3 OH269640 3.767 0.115 1.812 0.1418 0.2610 -0.1097 37689TIP3 H169641 3.682 0.141 1.846 0.0478 0.6697 -0.6477 37689TIP3 H269642 3.829 0.140 1.881 -0.1082 0.4927 0.0315 37690TIP3 OH269643 3.825 3.652 2.001 0.6387 0.2096 -0.5960 37690TIP3 H169644 3.740 3.610 2.010 1.0505 -0.4782 0.2378 37690TIP3 H269645 3.888 3.579 1.999 1.2303 0.7149 -0.8960 37691TIP3 OH269646 0.938 1.117 10.613 0.0280 -0.0908 -0.0025 37691TIP3 H169647 0.881 1.047 10.580 -0.6265 -0.7936 2.3547 37691TIP3 H269648 1.027 1.084 10.601 -0.0502 0.4416 -2.5148 37692TIP3 OH269649 6.196 9.116 13.436 0.2504 0.0792 -0.3446 37692TIP3 H169650 6.226 9.063 13.509 -0.2853 -0.8025 -0.7548 37692TIP3 H269651 6.264 9.107 13.369 0.8831 1.1184 0.1297 37693TIP3 OH269652 5.679 0.410 0.612 -0.9528 0.3524 0.6600 37693TIP3 H169653 5.721 0.478 0.558 -0.3263 0.2281 0.9779 37693TIP3 H269654 5.671 0.450 0.699 2.0780 -0.8926 1.6635 37694TIP3 OH269655 6.467 2.945 4.664 -0.1330 -0.0385 -0.5778 37694TIP3 H169656 6.415 3.025 4.674 2.6030 1.7638 0.2868 37694TIP3 H269657 6.496 2.924 4.753 3.8827 1.5264 -1.2669 37695TIP3 OH269658 7.622 3.576 2.601 -0.0853 -0.0341 -0.0775 37695TIP3 H169659 7.597 3.668 2.616 -0.5131 0.1279 -1.5705 37695TIP3 H269660 7.538 3.529 2.595 0.1298 -0.9208 2.5744 37696TIP3 OH269661 3.241 11.182 12.530 0.5162 -0.2346 0.2787 37696TIP3 H169662 3.247 11.217 12.619 2.4746 -0.9004 0.4672 37696TIP3 H269663 3.283 11.096 12.535 -0.0877 -0.6447 -1.1198 37697TIP3 OH269664 10.636 3.069 4.217 -0.1541 -0.0384 0.2511 37697TIP3 H169665 10.587 3.018 4.282 -0.3039 -0.1622 0.0438 37697TIP3 H269666 10.665 3.004 4.153 0.5095 -0.0028 0.5086 37698TIP3 OH269667 5.582 5.107 3.352 -0.4959 0.0862 0.2651 37698TIP3 H169668 5.654 5.130 3.293 -1.0401 -0.4124 -0.6132 37698TIP3 H269669 5.519 5.062 3.296 -2.2210 1.8919 0.6698 37699TIP3 OH269670 4.093 5.594 4.121 0.4809 0.1698 0.1571 37699TIP3 H169671 4.040 5.568 4.196 -0.3327 -0.9817 -0.7816 37699TIP3 H269672 4.029 5.613 4.052 1.2460 -0.9507 -0.9043 37700TIP3 OH269673 7.459 2.097 1.598 -0.1415 0.5980 -0.5674 37700TIP3 H169674 7.425 2.008 1.590 -0.1738 0.6783 -1.4994 37700TIP3 H269675 7.547 2.086 1.633 -1.1916 0.4166 2.2132 37701TIP3 OH269676 5.615 9.825 12.734 -0.0308 -0.5858 0.5215 37701TIP3 H169677 5.538 9.862 12.692 -0.5322 -1.0283 1.0320 37701TIP3 H269678 5.680 9.895 12.733 -0.3401 -0.3049 -0.1692 37702TIP3 OH269679 0.126 1.717 1.665 -1.0643 0.1322 -0.2275 37702TIP3 H169680 0.066 1.665 1.611 -0.7219 -0.7714 0.2442 37702TIP3 H269681 0.144 1.662 1.741 2.4673 -0.8331 -1.5574 37703TIP3 OH269682 8.457 0.835 0.993 -0.8231 0.0629 0.1267 37703TIP3 H169683 8.509 0.844 1.073 -2.8561 -0.4252 1.5796 37703TIP3 H269684 8.387 0.774 1.017 -1.1201 -0.6208 -2.2445 37704TIP3 OH269685 9.431 9.118 1.207 -0.0050 -0.2120 0.0770 37704TIP3 H169686 9.396 9.073 1.130 0.6174 -1.8452 0.7064 37704TIP3 H269687 9.498 9.059 1.242 -0.9451 -0.0199 2.4448 37705TIP3 OH269688 1.117 7.180 4.429 0.2589 0.1814 1.0172 37705TIP3 H169689 1.143 7.272 4.433 -1.7339 1.0876 -2.3700 37705TIP3 H269690 1.196 7.132 4.453 3.3730 2.7789 -2.6522 37706TIP3 OH269691 9.939 0.029 2.509 -0.0464 -0.2137 0.0919 37706TIP3 H169692 9.988 -0.004 2.585 -0.3362 0.3938 0.5489 37706TIP3 H269693 9.907 0.115 2.537 0.6913 0.4677 -1.0651 37707TIP3 OH269694 2.958 6.350 0.201 0.1563 -0.1502 0.1112 37707TIP3 H169695 3.024 6.398 0.252 0.3433 0.7188 -0.9237 37707TIP3 H269696 3.000 6.267 0.180 -0.5398 -1.2965 2.8046 37708TIP3 OH269697 3.460 8.123 12.873 0.1628 -0.4010 0.0703 37708TIP3 H169698 3.448 8.057 12.942 1.1820 0.4812 1.1378 37708TIP3 H269699 3.544 8.164 12.894 0.1120 0.4313 -1.2606 37709TIP3 OH269700 4.946 10.679 0.093 -0.2701 -0.5144 -0.0339 37709TIP3 H169701 4.891 10.754 0.069 -0.0184 -1.2765 -3.6362 37709TIP3 H269702 5.035 10.713 0.090 -0.2011 -0.7301 -0.9951 37710TIP3 OH269703 5.045 4.668 4.061 0.2732 -0.1194 0.5897 37710TIP3 H169704 5.112 4.607 4.093 1.1317 0.4230 -0.1230 37710TIP3 H269705 5.052 4.663 3.966 -0.0270 0.6663 0.5227 37711TIP3 OH269706 2.532 6.025 5.282 -0.1972 -0.2003 0.5918 37711TIP3 H169707 2.567 5.937 5.297 0.9678 0.4424 1.7734 37711TIP3 H269708 2.608 6.077 5.259 -1.1613 0.0482 -2.5203 37712TIP3 OH269709 3.873 3.837 1.528 0.3502 0.3259 0.0305 37712TIP3 H169710 3.949 3.780 1.530 0.1028 0.0180 1.8820 37712TIP3 H269711 3.901 3.913 1.476 0.9404 -1.0575 -1.7705 37713TIP3 OH269712 7.671 4.793 4.534 -0.2409 -0.2507 -0.4498 37713TIP3 H169713 7.729 4.802 4.458 1.7443 -2.5778 0.6701 37713TIP3 H269714 7.669 4.699 4.552 0.3956 0.2855 3.1521 37714TIP3 OH269715 8.573 10.330 11.715 -0.6254 0.3190 0.1770 37714TIP3 H169716 8.487 10.290 11.700 -0.6631 0.0063 1.1716 37714TIP3 H269717 8.569 10.412 11.666 -1.6307 0.4741 0.4885 37715TIP3 OH269718 5.128 3.957 3.074 -0.5562 -0.0444 0.2253 37715TIP3 H169719 5.085 3.939 2.990 -2.9967 -0.3229 1.4648 37715TIP3 H269720 5.152 3.870 3.108 2.5698 0.1490 -1.1201 37716TIP3 OH269721 5.330 3.579 13.167 -0.3170 0.1320 -0.1378 37716TIP3 H169722 5.291 3.559 13.082 -2.7641 -0.4080 1.0211 37716TIP3 H269723 5.356 3.494 13.202 0.5137 0.3326 -0.2426 37717TIP3 OH269724 10.194 5.253 2.930 0.6398 -0.4479 -0.2453 37717TIP3 H169725 10.263 5.237 2.865 0.4682 0.2650 -0.6092 37717TIP3 H269726 10.237 5.239 3.015 1.4489 0.7558 -0.4364 37718TIP3 OH269727 11.387 2.780 3.685 -0.1216 0.2449 0.4642 37718TIP3 H169728 11.385 2.870 3.651 1.3433 -0.0780 -0.5767 37718TIP3 H269729 11.443 2.786 3.763 -1.1265 0.4522 1.1965 37719TIP3 OH269730 5.626 11.143 2.018 -0.5824 0.0354 0.1921 37719TIP3 H169731 5.620 11.221 2.074 0.5986 1.0435 -1.0300 37719TIP3 H269732 5.548 11.148 1.962 -0.4154 0.4262 -0.0047 37720TIP3 OH269733 4.283 0.548 3.818 0.2199 0.1925 -1.0371 37720TIP3 H169734 4.198 0.585 3.840 0.4704 0.1956 0.0096 37720TIP3 H269735 4.290 0.469 3.872 0.7750 0.0563 -1.2975 37721TIP3 OH269736 8.961 5.491 0.125 0.6103 -0.5998 0.0569 37721TIP3 H169737 9.040 5.538 0.149 1.4109 -1.2293 -1.2127 37721TIP3 H269738 8.972 5.472 0.032 -1.5921 0.3493 -0.4579 37722TIP3 OH269739 10.750 5.022 0.191 -0.5660 0.3292 -0.3575 37722TIP3 H169740 10.786 5.008 0.104 0.2475 0.2551 -0.0157 37722TIP3 H269741 10.818 5.068 0.239 -0.8991 0.1383 0.3213 37723TIP3 OH269742 5.887 4.127 11.775 -0.2193 0.0927 0.2576 37723TIP3 H169743 5.979 4.119 11.799 -0.4248 -3.7971 0.3451 37723TIP3 H269744 5.888 4.174 11.692 1.6063 1.8103 1.1600 37724TIP3 OH269745 4.973 7.720 11.450 -0.3351 -0.3171 0.1037 37724TIP3 H169746 5.003 7.652 11.389 -0.5163 -0.8379 0.5899 37724TIP3 H269747 4.994 7.802 11.406 -0.2221 -0.6874 -0.5459 37725TIP3 OH269748 10.995 0.348 4.246 0.1433 0.0125 0.2206 37725TIP3 H169749 10.978 0.312 4.333 0.7283 2.7271 1.5726 37725TIP3 H269750 11.071 0.405 4.258 -0.3380 1.1872 -1.8422 37726TIP3 OH269751 8.379 10.201 12.788 1.2722 -0.5487 -0.2432 37726TIP3 H169752 8.353 10.143 12.860 -0.8239 -1.2409 -1.4369 37726TIP3 H269753 8.471 10.182 12.773 1.0212 -2.5360 0.4012 37727TIP3 OH269754 4.571 7.474 3.371 -0.0925 0.4341 0.1004 37727TIP3 H169755 4.540 7.463 3.461 2.0902 -1.5799 0.6859 37727TIP3 H269756 4.506 7.428 3.318 -1.3422 1.5501 0.6011 37728TIP3 OH269757 8.411 1.486 1.327 0.0111 0.3169 -0.2306 37728TIP3 H169758 8.350 1.553 1.359 1.0969 0.9858 0.5123 37728TIP3 H269759 8.465 1.465 1.403 1.8795 1.0758 -1.2829 37729TIP3 OH269760 11.392 10.281 0.998 -0.5089 -0.0996 -0.3793 37729TIP3 H169761 11.378 10.276 0.903 0.5463 1.1452 -0.6258 37729TIP3 H269762 11.462 10.346 1.009 0.6940 -1.5456 1.1368 37730TIP3 OH269763 2.311 7.648 0.376 0.1661 -0.2492 -0.2533 37730TIP3 H169764 2.313 7.724 0.434 -2.8952 0.3063 -0.6805 37730TIP3 H269765 2.283 7.683 0.291 2.0416 -1.4103 -1.4112 37731TIP3 OH269766 5.237 9.717 2.462 -0.0282 0.2531 -0.3040 37731TIP3 H169767 5.326 9.753 2.452 0.2713 0.0065 1.1407 37731TIP3 H269768 5.206 9.756 2.544 -1.0406 -0.1122 -0.5128 37732TIP3 OH269769 9.021 10.546 2.391 0.1552 -0.2282 -0.1073 37732TIP3 H169770 9.025 10.481 2.461 1.9482 -0.4270 -0.3408 37732TIP3 H269771 9.062 10.624 2.429 0.2538 -0.0341 -0.6071 37733TIP3 OH269772 8.549 10.655 1.696 -0.7456 -0.1576 -0.0657 37733TIP3 H169773 8.590 10.732 1.735 -1.7084 0.4361 -0.1886 37733TIP3 H269774 8.510 10.687 1.615 -1.8097 -0.5828 0.2502 37734TIP3 OH269775 6.848 9.326 2.674 0.4184 0.0226 -0.2272 37734TIP3 H169776 6.806 9.320 2.589 -2.5457 0.4206 1.0937 37734TIP3 H269777 6.850 9.420 2.694 -1.2770 -0.1727 1.1402 37735TIP3 OH269778 3.141 8.812 11.296 -0.0908 0.0043 0.0681 37735TIP3 H169779 3.117 8.734 11.346 -0.8496 -0.4931 -1.0382 37735TIP3 H269780 3.076 8.878 11.322 -0.5935 -0.3082 -0.3860 37736TIP3 OH269781 8.438 5.213 1.269 0.4569 0.1109 -0.1239 37736TIP3 H169782 8.398 5.136 1.309 -0.1073 0.2349 -0.4318 37736TIP3 H269783 8.506 5.241 1.330 0.4611 -0.4535 0.1292 37737TIP3 OH269784 1.738 4.030 4.550 0.0918 -0.1002 0.2367 37737TIP3 H169785 1.647 4.061 4.545 0.5629 1.2250 -0.9988 37737TIP3 H269786 1.742 3.981 4.632 -1.4350 0.8509 0.9316 37738TIP3 OH269787 9.389 9.014 9.237 0.5627 0.1700 -0.2479 37738TIP3 H169788 9.417 9.034 9.147 -0.9705 -0.5860 -0.9412 37738TIP3 H269789 9.470 8.992 9.283 1.1001 -4.2888 -2.7376 37739TIP3 OH269790 5.536 4.219 1.924 0.3990 0.5284 -0.1444 37739TIP3 H169791 5.579 4.277 1.862 0.9868 1.8916 1.4612 37739TIP3 H269792 5.443 4.225 1.902 0.6951 -0.0172 -1.6638 37740TIP3 OH269793 6.407 8.727 0.138 0.1064 0.2572 0.2570 37740TIP3 H169794 6.397 8.807 0.087 2.2609 0.1596 -0.4176 37740TIP3 H269795 6.426 8.757 0.227 -1.5486 0.4362 0.5834 37741TIP3 OH269796 2.334 11.096 12.049 -0.1079 -0.1069 0.0224 37741TIP3 H169797 2.326 11.003 12.067 0.7987 -0.1091 0.4362 37741TIP3 H269798 2.352 11.136 12.134 2.6433 0.0607 -0.5328 37742TIP3 OH269799 10.091 7.549 12.962 -0.1851 0.0198 -0.6059 37742TIP3 H169800 10.061 7.576 12.875 -1.1892 -0.8025 -0.5320 37742TIP3 H269801 10.140 7.468 12.946 2.4169 1.5226 -0.7708 37743TIP3 OH269802 4.737 11.049 1.420 0.2456 0.1929 0.2623 37743TIP3 H169803 4.703 11.138 1.407 -1.0133 -0.0621 1.5720 37743TIP3 H269804 4.708 11.001 1.342 1.7549 1.1261 -0.9162 37744TIP3 OH269805 3.144 8.254 1.725 0.3882 -0.1578 -0.1610 37744TIP3 H169806 3.111 8.340 1.748 0.5585 0.0341 -0.6297 37744TIP3 H269807 3.213 8.270 1.660 -0.7060 -0.7227 -1.5170 37745TIP3 OH269808 8.814 3.585 3.007 0.0802 -0.1632 0.1401 37745TIP3 H169809 8.755 3.529 2.956 -0.1255 0.1122 0.0736 37745TIP3 H269810 8.819 3.666 2.957 0.6447 -0.2389 0.0613 37746TIP3 OH269811 3.979 0.211 11.498 -0.1098 -0.2803 0.4161 37746TIP3 H169812 3.992 0.156 11.575 1.0335 0.1437 0.5411 37746TIP3 H269813 3.974 0.300 11.533 -1.8753 -0.2642 0.2077 37747TIP3 OH269814 10.345 2.475 12.903 0.6558 0.3965 -0.6607 37747TIP3 H169815 10.376 2.565 12.894 -0.8965 1.1690 1.1682 37747TIP3 H269816 10.398 2.438 12.974 0.4471 0.2505 -0.5807 37748TIP3 OH269817 5.567 10.567 3.193 -0.2138 0.5366 -0.3237 37748TIP3 H169818 5.584 10.579 3.100 -2.5546 3.8308 -0.5359 37748TIP3 H269819 5.618 10.636 3.236 -1.6478 1.1987 0.4038 37749TIP3 OH269820 4.490 5.695 3.111 -0.4182 0.2388 0.3633 37749TIP3 H169821 4.467 5.629 3.045 -3.1528 0.1716 1.2691 37749TIP3 H269822 4.435 5.771 3.089 -1.6500 0.0948 2.6708 37750TIP3 OH269823 9.097 1.933 3.871 0.1938 -0.0159 -0.3137 37750TIP3 H169824 9.180 1.930 3.822 0.1998 2.3031 -0.5693 37750TIP3 H269825 9.123 1.956 3.960 -0.1697 0.8302 -0.4211 37751TIP3 OH269826 6.478 8.002 3.843 0.2150 -0.0592 0.1159 37751TIP3 H169827 6.550 8.010 3.905 2.3108 -0.8894 -2.0685 37751TIP3 H269828 6.512 8.041 3.762 -1.4964 -1.1721 -1.2091 37752TIP3 OH269829 0.826 0.464 2.519 0.3670 -0.0007 0.1248 37752TIP3 H169830 0.811 0.557 2.534 2.1687 0.1554 1.2952 37752TIP3 H269831 0.805 0.422 2.602 -1.0137 -0.7677 -0.5640 37753TIP3 OH269832 3.209 7.844 3.071 -0.0833 -0.1323 0.4840 37753TIP3 H169833 3.247 7.791 3.140 -0.0535 -0.3991 0.2666 37753TIP3 H269834 3.114 7.838 3.084 -0.0599 0.8296 1.2467 37754TIP3 OH269835 2.252 0.744 3.215 0.0448 -1.1662 -0.2077 37754TIP3 H169836 2.238 0.763 3.123 -0.2332 -0.0145 0.0512 37754TIP3 H269837 2.340 0.708 3.219 0.2186 -0.8289 -0.8725 37755TIP3 OH269838 3.141 5.401 5.289 0.3896 0.3712 0.0111 37755TIP3 H169839 3.174 5.400 5.379 0.5333 -0.6671 -0.0470 37755TIP3 H269840 3.083 5.477 5.286 0.6328 0.6035 0.8875 37756TIP3 OH269841 1.573 10.775 10.596 0.1450 0.4548 -0.4306 37756TIP3 H169842 1.566 10.690 10.639 -1.3819 0.5388 -0.4575 37756TIP3 H269843 1.652 10.814 10.632 -0.3654 -0.0425 1.2983 37757TIP3 OH269844 8.789 7.709 5.010 -0.6038 0.0467 0.0374 37757TIP3 H169845 8.773 7.739 4.921 0.5327 -0.1081 -0.2325 37757TIP3 H269846 8.735 7.768 5.065 -0.1598 1.1160 -0.6380 37758TIP3 OH269847 5.663 6.967 2.072 0.1523 -0.2309 -0.1400 37758TIP3 H169848 5.633 6.942 2.160 -1.6983 0.6420 -0.4662 37758TIP3 H269849 5.593 7.023 2.039 1.1976 0.0960 -1.8803 37759TIP3 OH269850 1.080 6.278 10.245 -0.1546 0.6499 -0.0115 37759TIP3 H169851 1.139 6.321 10.307 -0.1963 -1.2819 1.4696 37759TIP3 H269852 1.135 6.255 10.171 -0.1236 3.1050 -0.8194 37760TIP3 OH269853 4.660 0.205 2.589 0.1493 -0.2351 0.4607 37760TIP3 H169854 4.710 0.199 2.671 1.7960 1.1148 -0.3801 37760TIP3 H269855 4.636 0.115 2.569 1.4477 -0.8252 1.3964 37761TIP3 OH269856 0.193 2.196 1.049 -0.1196 0.3697 0.6589 37761TIP3 H169857 0.159 2.166 1.133 -0.8089 -0.4755 0.0974 37761TIP3 H269858 0.194 2.118 0.994 1.0931 0.7341 0.1149 37762TIP3 OH269859 0.347 8.653 3.130 0.2925 0.2822 -0.0566 37762TIP3 H169860 0.356 8.738 3.087 1.3271 0.8266 1.1421 37762TIP3 H269861 0.290 8.671 3.205 0.0871 -0.1931 -0.1014 37763TIP3 OH269862 7.764 0.737 13.563 0.2769 0.2665 -0.2171 37763TIP3 H169863 7.720 0.821 13.570 -0.3082 0.0185 -0.8108 37763TIP3 H269864 7.790 0.731 13.471 1.1439 0.2008 0.0227 37764TIP3 OH269865 2.615 4.346 3.838 0.0192 -0.4704 0.0356 37764TIP3 H169866 2.624 4.271 3.779 0.7876 -0.3064 -0.0747 37764TIP3 H269867 2.677 4.328 3.909 -2.1102 -1.5177 1.7645 37765TIP3 OH269868 7.392 10.286 11.267 -0.3580 0.2661 0.4849 37765TIP3 H169869 7.344 10.254 11.343 -1.8633 0.3079 -0.4015 37765TIP3 H269870 7.358 10.375 11.253 0.5446 0.5844 0.2986 37766TIP3 OH269871 2.202 1.947 4.981 -0.1284 -0.3021 -0.7800 37766TIP3 H169872 2.233 2.038 4.981 -1.7297 0.2929 0.4267 37766TIP3 H269873 2.192 1.925 5.074 -0.6707 -1.3907 -1.0813 37767TIP3 OH269874 10.157 6.911 9.854 0.7967 -0.2039 -0.1111 37767TIP3 H169875 10.228 6.877 9.799 1.3835 0.0981 0.4488 37767TIP3 H269876 10.174 6.873 9.940 1.3603 1.3338 0.4834 37768TIP3 OH269877 7.243 2.269 1.501 0.2017 -0.3525 0.4523 37768TIP3 H169878 7.262 2.235 1.588 1.3204 0.9596 0.7499 37768TIP3 H269879 7.149 2.253 1.489 -0.3045 0.7412 2.4938 37769TIP3 OH269880 1.033 5.583 1.102 -0.4437 -0.5554 -0.6384 37769TIP3 H169881 1.110 5.637 1.082 -0.9850 1.9079 2.9158 37769TIP3 H269882 1.068 5.498 1.127 1.3656 0.7847 1.8146 37770TIP3 OH269883 2.521 0.305 4.930 -0.1965 0.4322 -0.2695 37770TIP3 H169884 2.471 0.244 4.984 0.3826 0.6742 0.5486 37770TIP3 H269885 2.492 0.286 4.840 -0.5466 -0.5490 0.0371 37771TIP3 OH269886 2.060 5.707 3.193 0.0024 -0.7126 0.3154 37771TIP3 H169887 2.032 5.774 3.130 -2.3771 -1.8798 0.0383 37771TIP3 H269888 2.144 5.739 3.225 -0.0449 1.3363 -1.3632 37772TIP3 OH269889 10.819 1.742 10.187 0.1827 -0.2578 -0.1746 37772TIP3 H169890 10.854 1.681 10.253 0.4848 -0.0411 -0.1371 37772TIP3 H269891 10.724 1.731 10.194 0.1870 0.1985 0.7113 37773TIP3 OH269892 9.671 0.876 1.469 0.1544 0.4686 0.2869 37773TIP3 H169893 9.659 0.885 1.374 1.7736 -0.6120 -0.0598 37773TIP3 H269894 9.660 0.782 1.485 0.8466 0.5039 1.0156 37774TIP3 OH269895 4.370 5.243 2.993 -0.3839 0.1264 -0.2359 37774TIP3 H169896 4.358 5.237 3.087 2.0657 -3.1289 0.0179 37774TIP3 H269897 4.291 5.204 2.956 0.0165 -1.5482 0.6197 37775TIP3 OH269898 0.081 4.373 4.605 -0.0796 0.0232 -0.3413 37775TIP3 H169899 0.177 4.376 4.597 -0.0079 -1.9316 -0.6037 37775TIP3 H269900 0.060 4.442 4.668 1.5668 0.0476 0.2290 37776TIP3 OH269901 4.974 2.997 3.513 -0.5056 0.6366 0.0438 37776TIP3 H169902 5.052 2.983 3.566 -1.9839 -2.5443 1.6704 37776TIP3 H269903 4.946 3.086 3.534 1.4138 1.0376 1.1419 37777TIP3 OH269904 6.977 11.379 11.331 0.1591 0.3889 -0.0703 37777TIP3 H169905 6.909 11.311 11.332 -0.7962 1.3361 0.1725 37777TIP3 H269906 6.961 11.430 11.410 0.6564 1.1176 -0.4361 37778TIP3 OH269907 6.480 7.216 2.054 -0.1981 0.3339 0.3345 37778TIP3 H169908 6.410 7.227 1.990 0.0958 1.6027 0.2107 37778TIP3 H269909 6.547 7.165 2.007 -0.5522 0.0862 0.0895 37779TIP3 OH269910 7.593 11.463 3.169 0.0604 0.7492 -0.1347 37779TIP3 H169911 7.574 11.531 3.104 -3.9743 -0.7137 -0.7749 37779TIP3 H269912 7.551 11.494 3.249 -0.1352 -0.1114 0.1041 37780TIP3 OH269913 3.041 7.731 4.386 -0.2887 -0.4608 -0.8570 37780TIP3 H169914 2.960 7.697 4.425 -1.1019 2.7748 0.5694 37780TIP3 H269915 3.013 7.776 4.307 -0.0500 1.1170 -0.0927 37781TIP3 OH269916 4.660 2.416 4.746 -0.4804 0.0344 0.0460 37781TIP3 H169917 4.695 2.504 4.731 -0.3654 0.0858 0.6179 37781TIP3 H269918 4.660 2.376 4.659 -1.1642 0.8287 -0.3300 37782TIP3 OH269919 5.115 9.639 1.352 -0.3140 -0.4232 0.0718 37782TIP3 H169920 5.128 9.700 1.279 0.2706 -0.4937 0.1101 37782TIP3 H269921 5.104 9.695 1.429 -1.5083 -0.3376 -0.1501 37783TIP3 OH269922 8.560 4.624 1.183 -0.1576 0.6814 -0.0203 37783TIP3 H169923 8.500 4.673 1.126 1.3359 2.2490 -0.3064 37783TIP3 H269924 8.542 4.658 1.271 -1.2256 -0.4814 0.2464 37784TIP3 OH269925 8.747 2.744 3.029 -0.4804 0.2147 0.3132 37784TIP3 H169926 8.801 2.691 3.088 -1.7065 0.9009 2.1369 37784TIP3 H269927 8.681 2.684 2.995 0.8283 -0.4207 -1.2286 37785TIP3 OH269928 2.386 0.095 1.198 0.0169 0.6474 -0.6095 37785TIP3 H169929 2.357 0.183 1.173 0.2473 0.7002 -0.6932 37785TIP3 H269930 2.318 0.064 1.257 -0.3051 0.6974 -0.9503 37786TIP3 OH269931 0.113 6.736 12.818 0.3274 0.1677 0.1565 37786TIP3 H169932 0.188 6.772 12.772 -1.0459 2.9724 -0.1135 37786TIP3 H269933 0.040 6.746 12.757 -0.4673 -1.7217 0.7048 37787TIP3 OH269934 3.362 2.475 3.134 -0.0457 0.6854 0.1877 37787TIP3 H169935 3.352 2.566 3.104 0.7620 0.4653 -0.7916 37787TIP3 H269936 3.314 2.423 3.069 -0.3395 0.3868 0.6368 37788TIP3 OH269937 5.229 11.321 1.911 0.2075 -0.3172 0.1937 37788TIP3 H169938 5.236 11.258 1.839 -2.4898 0.9947 -1.3583 37788TIP3 H269939 5.246 11.406 1.871 -0.8760 0.4028 1.1821 37789TIP3 OH269940 9.865 8.894 3.484 -0.0606 -0.2356 -0.0202 37789TIP3 H169941 9.839 8.977 3.524 0.5736 -0.2238 0.3787 37789TIP3 H269942 9.794 8.873 3.423 -0.2803 0.5338 -0.0338 37790TIP3 OH269943 8.062 5.139 4.107 0.6469 0.2118 -0.5369 37790TIP3 H169944 7.967 5.148 4.110 0.3718 -2.1130 -0.6629 37790TIP3 H269945 8.088 5.128 4.199 0.9241 1.6542 -0.4207 37791TIP3 OH269946 8.227 9.526 4.288 0.2080 -0.0624 0.0045 37791TIP3 H169947 8.284 9.598 4.315 0.0908 0.2840 -0.6547 37791TIP3 H269948 8.248 9.512 4.196 -0.2215 -0.4482 -0.0359 37792TIP3 OH269949 0.046 1.467 3.940 -0.1943 -0.1767 -0.0903 37792TIP3 H169950 -0.044 1.472 3.909 -0.8342 -0.5037 1.6441 37792TIP3 H269951 0.064 1.554 3.975 -0.7052 -0.8070 1.8138 37793TIP3 OH269952 6.819 2.729 2.860 0.3517 0.3994 0.0684 37793TIP3 H169953 6.883 2.770 2.802 -3.0926 -0.2014 -4.6997 37793TIP3 H269954 6.813 2.638 2.830 -3.5699 0.7627 -0.7915 37794TIP3 OH269955 10.406 11.315 4.829 0.2879 0.6067 -0.1034 37794TIP3 H169956 10.475 11.377 4.853 0.3841 0.9127 -1.1092 37794TIP3 H269957 10.403 11.318 4.733 -0.6557 0.0825 -0.1077 37795TIP3 OH269958 4.292 7.355 9.899 -0.1935 -0.1280 0.3565 37795TIP3 H169959 4.277 7.405 9.979 1.0128 -0.5746 0.8944 37795TIP3 H269960 4.375 7.309 9.915 0.2806 0.0784 -1.3054 37796TIP3 OH269961 4.603 3.985 1.458 -0.1687 -0.7061 -0.4317 37796TIP3 H169962 4.595 3.935 1.539 -0.5099 -2.4745 -1.5034 37796TIP3 H269963 4.520 3.971 1.413 0.0242 0.2293 -1.1112 37797TIP3 OH269964 5.640 4.587 2.315 -0.1201 0.4836 0.2931 37797TIP3 H169965 5.551 4.609 2.287 0.6054 1.4764 -1.4393 37797TIP3 H269966 5.651 4.495 2.289 -0.6898 0.3074 0.6613 37798TIP3 OH269967 2.702 6.730 3.980 -0.1422 0.2015 -0.3384 37798TIP3 H169968 2.621 6.772 4.009 -0.1878 -0.0190 -0.1389 37798TIP3 H269969 2.764 6.802 3.969 -0.2359 0.3283 -0.0528 37799TIP3 OH269970 6.863 2.858 3.719 -0.4106 0.3108 -0.4662 37799TIP3 H169971 6.775 2.845 3.684 -0.4991 -0.5571 0.0453 37799TIP3 H269972 6.865 2.950 3.745 -0.6457 0.7457 -1.8850 37800TIP3 OH269973 5.764 3.482 2.993 0.1403 -0.3966 -0.2530 37800TIP3 H169974 5.713 3.443 3.065 0.9508 -1.5427 -0.2815 37800TIP3 H269975 5.698 3.518 2.934 -0.5770 -0.3715 0.5419 37801TIP3 OH269976 8.487 3.095 2.689 0.1773 -0.2203 -0.7077 37801TIP3 H169977 8.482 3.166 2.625 0.6122 1.4322 1.0024 37801TIP3 H269978 8.558 3.120 2.748 -3.0000 0.7662 3.1155 37802TIP3 OH269979 11.290 8.700 12.675 0.0193 0.3405 -0.0297 37802TIP3 H169980 11.245 8.757 12.737 0.1848 1.4669 -0.9308 37802TIP3 H269981 11.252 8.613 12.691 0.6368 0.4144 2.2120 37803TIP3 OH269982 1.038 0.825 3.170 -0.3148 -0.0653 -0.4573 37803TIP3 H169983 0.949 0.806 3.143 -0.4586 1.7441 -1.4493 37803TIP3 H269984 1.053 0.916 3.141 1.2489 0.2650 1.2085 37804TIP3 OH269985 6.123 2.048 0.333 -0.4743 0.2819 -0.4272 37804TIP3 H169986 6.115 2.141 0.309 1.4722 1.0544 1.5716 37804TIP3 H269987 6.038 2.010 0.309 -1.0803 2.3868 -1.9678 37805TIP3 OH269988 4.383 6.991 0.593 -0.2257 0.2184 -0.1953 37805TIP3 H169989 4.380 6.923 0.659 -1.7974 1.5081 1.1483 37805TIP3 H269990 4.318 7.055 0.621 1.9693 2.8814 -0.7067 37806TIP3 OH269991 2.899 9.173 3.154 0.1604 0.2589 -0.4454 37806TIP3 H169992 2.952 9.103 3.116 -0.5376 -0.4851 -0.0660 37806TIP3 H269993 2.959 9.222 3.209 0.2012 -1.3447 1.0050 37807TIP3 OH269994 1.784 3.203 12.390 0.4328 -0.1340 -0.0591 37807TIP3 H169995 1.736 3.127 12.421 -0.7379 0.0817 -1.2395 37807TIP3 H269996 1.876 3.176 12.391 0.0747 -1.4154 -0.0954 37808TIP3 OH269997 3.071 8.758 0.297 0.6837 -0.1088 0.3080 37808TIP3 H169998 3.022 8.677 0.313 0.6126 -0.2836 -0.7228 37808TIP3 H269999 3.162 8.730 0.293 0.7719 0.0403 1.0444 37809TIP3 OH270000 11.479 7.700 2.152 -0.9019 0.6427 0.4458 37809TIP3 H170001 11.556 7.753 2.172 -0.7896 -0.3255 2.9542 37809TIP3 H270002 11.494 7.667 2.064 1.3153 0.9327 0.6627 37810TIP3 OH270003 1.708 10.635 0.527 0.8170 -0.3717 0.4460 37810TIP3 H170004 1.750 10.710 0.486 0.9200 -0.0104 1.1982 37810TIP3 H270005 1.692 10.574 0.455 1.8251 -0.1428 0.0139 37811TIP3 OH270006 4.703 5.066 3.080 0.1399 -0.0199 0.2671 37811TIP3 H170007 4.729 5.148 3.038 1.2491 -0.9229 -0.8942 37811TIP3 H270008 4.631 5.090 3.138 -0.1720 1.6094 -0.7384 37812TIP3 OH270009 8.555 0.134 3.788 -0.0787 0.5517 0.5714 37812TIP3 H170010 8.645 0.141 3.820 0.0861 -0.2647 0.3233 37812TIP3 H270011 8.514 0.217 3.812 0.2240 0.2293 2.2791 37813TIP3 OH270012 0.410 3.925 2.066 0.2906 0.9261 -0.2973 37813TIP3 H170013 0.435 3.847 2.017 0.6678 1.1094 -0.3984 37813TIP3 H270014 0.330 3.955 2.022 0.6529 1.1163 -0.8356 37814TIP3 OH270015 2.005 7.959 4.323 0.3225 0.6841 0.1593 37814TIP3 H170016 1.965 7.969 4.410 1.3639 -1.8262 1.0343 37814TIP3 H270017 1.938 7.990 4.262 -1.4627 0.1853 1.7526 37815TIP3 OH270018 5.782 7.338 0.100 -0.2010 0.4399 -0.0573 37815TIP3 H170019 5.874 7.349 0.076 -0.2045 0.8054 0.0896 37815TIP3 H270020 5.759 7.250 0.069 0.3156 0.1817 0.2847 37816TIP3 OH270021 8.306 7.027 2.861 -0.4911 0.3142 -0.6194 37816TIP3 H170022 8.213 7.017 2.841 -0.5470 0.3600 -0.3895 37816TIP3 H270023 8.309 7.025 2.957 -0.3947 1.4461 -0.5826 37817TIP3 OH270024 5.023 5.626 3.505 0.0218 0.0794 0.3310 37817TIP3 H170025 4.940 5.639 3.552 0.1542 -0.3288 0.6813 37817TIP3 H270026 5.088 5.614 3.574 0.2458 -0.3423 0.0487 37818TIP3 OH270027 7.206 0.440 3.525 -0.1282 0.2406 -0.4791 37818TIP3 H170028 7.145 0.431 3.451 -2.8275 -0.5854 1.6716 37818TIP3 H270029 7.180 0.371 3.585 1.6777 1.1569 1.4683 37819TIP3 OH270030 6.012 10.452 10.992 -0.4211 0.0451 0.5055 37819TIP3 H170031 6.060 10.486 11.067 -1.5870 1.4119 0.6706 37819TIP3 H270032 5.921 10.450 11.020 -0.5644 -2.2956 0.1246 37820TIP3 OH270033 11.119 3.596 12.909 0.5152 0.2327 0.1304 37820TIP3 H170034 11.158 3.613 12.995 0.8821 1.4564 -0.2466 37820TIP3 H270035 11.192 3.563 12.856 0.3111 -0.4312 0.2617 37821TIP3 OH270036 3.450 0.690 4.798 0.0539 -0.2578 0.0830 37821TIP3 H170037 3.456 0.783 4.818 -0.0129 0.3412 -2.3354 37821TIP3 H270038 3.541 0.660 4.796 0.1401 0.0158 -0.1537 37822TIP3 OH270039 9.160 3.009 2.658 -0.2460 -0.0854 -0.0308 37822TIP3 H170040 9.137 3.076 2.593 -1.5608 0.0482 0.5432 37822TIP3 H270041 9.250 2.984 2.635 -0.2794 0.7576 -1.2056 37823TIP3 OH270042 6.952 1.373 1.236 0.3712 0.2555 -0.1502 37823TIP3 H170043 7.010 1.356 1.162 0.2790 -0.5350 -0.0504 37823TIP3 H270044 6.865 1.385 1.196 0.5171 1.0243 -0.2623 37824TIP3 OH270045 0.754 8.671 3.712 -0.0636 0.0205 0.2271 37824TIP3 H170046 0.708 8.614 3.774 -0.1980 1.4741 1.5045 37824TIP3 H270047 0.789 8.742 3.765 -0.6327 1.6208 -1.4046 37825TIP3 OH270048 8.613 2.340 3.211 0.2039 -0.3085 0.0868 37825TIP3 H170049 8.603 2.425 3.169 -0.7553 0.5580 1.9764 37825TIP3 H270050 8.524 2.305 3.215 0.3014 -0.4625 1.1727 37826TIP3 OH270051 3.865 10.065 2.423 0.1414 0.1031 -0.7157 37826TIP3 H170052 3.921 10.075 2.347 0.2060 0.4162 -0.6299 37826TIP3 H270053 3.825 9.978 2.413 1.3614 -0.5380 -0.2987 37827TIP3 OH270054 6.851 4.765 3.588 -0.1060 -0.2488 0.1018 37827TIP3 H170055 6.878 4.831 3.524 -0.8978 0.5786 0.6015 37827TIP3 H270056 6.918 4.769 3.656 -0.0594 -0.0684 0.0468 37828TIP3 OH270057 0.042 3.310 13.179 0.2274 0.4302 -0.1558 37828TIP3 H170058 0.045 3.324 13.084 -0.5358 -0.1610 -0.2760 37828TIP3 H270059 0.117 3.359 13.212 -0.8529 2.6652 -0.8189 37829TIP3 OH270060 0.976 9.977 2.403 0.1317 0.4836 0.5203 37829TIP3 H170061 0.884 9.988 2.379 0.1733 1.6145 0.7982 37829TIP3 H270062 0.974 9.939 2.491 -0.0548 -0.3667 0.1516 37830TIP3 OH270063 3.901 2.857 4.391 0.6418 -0.0251 -0.0965 37830TIP3 H170064 3.970 2.897 4.444 0.7546 0.7508 -0.8144 37830TIP3 H270065 3.830 2.920 4.392 0.4693 -0.2125 -0.4994 37831TIP3 OH270066 0.988 4.584 1.809 -0.0560 -0.0423 -0.3518 37831TIP3 H170067 0.998 4.573 1.904 2.3046 0.5329 -0.4673 37831TIP3 H270068 0.961 4.497 1.778 0.2718 -0.5546 0.7392 37832TIP3 OH270069 0.632 3.354 9.569 -0.1347 0.0677 0.1366 37832TIP3 H170070 0.700 3.348 9.502 -1.9443 0.8692 -1.8450 37832TIP3 H270071 0.651 3.281 9.628 2.2541 0.0958 -0.4651 37833TIP3 OH270072 4.914 7.736 0.680 0.2735 0.0657 0.3566 37833TIP3 H170073 4.825 7.744 0.645 0.0509 2.0716 1.2033 37833TIP3 H270074 4.964 7.804 0.633 1.1573 -0.4925 0.4712 37834TIP3 OH270075 10.956 0.109 13.272 -0.3005 -0.0460 0.2971 37834TIP3 H170076 10.881 0.073 13.224 0.3039 0.2058 -0.8712 37834TIP3 H270077 11.002 0.032 13.306 -0.8959 -0.2148 0.7374 37835TIP3 OH270078 3.787 5.755 0.862 0.0541 0.5267 -0.1511 37835TIP3 H170079 3.748 5.838 0.890 -0.1836 0.0263 1.0625 37835TIP3 H270080 3.880 5.764 0.882 0.2095 0.8817 -0.9904 37836TIP3 OH270081 7.295 9.640 3.647 0.2132 0.3136 -0.0419 37836TIP3 H170082 7.353 9.602 3.580 0.4678 0.4687 0.0879 37836TIP3 H270083 7.345 9.715 3.682 0.4454 -0.2806 0.9296 37837TIP3 OH270084 9.620 6.699 2.297 -0.4310 -0.2882 -0.1774 37837TIP3 H170085 9.683 6.688 2.368 0.2146 -0.1869 -0.7229 37837TIP3 H270086 9.627 6.618 2.246 -0.3524 -0.0594 -0.5367 37838TIP3 OH270087 2.680 4.847 1.567 -0.2396 0.2367 -0.1841 37838TIP3 H170088 2.694 4.804 1.652 -2.4228 1.0282 0.6502 37838TIP3 H270089 2.586 4.865 1.564 -0.1368 0.7767 -2.5391 37839TIP3 OH270090 2.140 4.281 11.538 1.0408 -0.1212 0.1102 37839TIP3 H170091 2.065 4.226 11.516 1.0682 -0.3453 0.5547 37839TIP3 H270092 2.125 4.363 11.492 0.1060 0.1335 0.8449 37840TIP3 OH270093 5.740 10.534 9.841 -0.1648 -0.4976 -0.0284 37840TIP3 H170094 5.682 10.491 9.903 -0.1012 0.7833 0.9391 37840TIP3 H270095 5.805 10.467 9.818 -1.8764 -1.8914 -0.9996 37841TIP3 OH270096 11.520 8.760 0.171 -0.2735 0.8132 -0.0305 37841TIP3 H170097 11.502 8.853 0.184 0.9739 1.0422 0.1730 37841TIP3 H270098 11.614 8.756 0.154 -0.4408 -0.3392 -0.8056 37842TIP3 OH270099 7.680 6.812 1.817 -0.1749 -0.6077 -0.1277 37842TIP3 H170100 7.707 6.757 1.891 -0.9724 1.8783 2.1751 37842TIP3 H270101 7.759 6.820 1.764 1.7607 0.8235 2.7094 37843TIP3 OH270102 4.166 2.113 0.271 0.4316 0.0451 -0.2941 37843TIP3 H170103 4.180 2.206 0.252 -1.7223 0.9387 1.9865 37843TIP3 H270104 4.085 2.091 0.224 0.9817 -0.7387 -0.8992 37844TIP3 OH270105 7.827 9.038 13.072 -0.0771 -0.5753 0.1933 37844TIP3 H170106 7.868 8.952 13.061 0.8516 -0.1159 -0.0136 37844TIP3 H270107 7.898 9.095 13.101 -0.1587 0.6415 -1.8500 37845TIP3 OH270108 5.756 5.256 0.772 -0.2859 0.0111 0.3335 37845TIP3 H170109 5.760 5.240 0.678 -0.3639 -0.6138 0.4336 37845TIP3 H270110 5.676 5.308 0.784 -1.4574 -1.6802 0.2784 37846TIP3 OH270111 9.472 5.787 12.793 0.1306 0.4571 0.2938 37846TIP3 H170112 9.420 5.788 12.713 0.2456 -0.7778 0.1880 37846TIP3 H270113 9.537 5.856 12.781 0.5074 -0.0889 -0.9303 37847TIP3 OH270114 1.925 8.590 0.243 -0.5425 -0.2937 0.7109 37847TIP3 H170115 1.998 8.650 0.227 -1.4096 0.9262 1.1538 37847TIP3 H270116 1.848 8.646 0.245 -1.3833 -1.4224 1.2408 37848TIP3 OH270117 3.140 10.764 9.241 0.7198 0.5948 0.3955 37848TIP3 H170118 3.122 10.683 9.290 1.1798 -0.9471 -1.8193 37848TIP3 H270119 3.056 10.784 9.198 1.1559 -0.0107 -0.7911 37849TIP3 OH270120 4.386 2.663 2.863 0.5589 0.0951 0.3888 37849TIP3 H170121 4.380 2.573 2.894 0.9626 0.3704 1.2893 37849TIP3 H270122 4.455 2.660 2.796 0.1761 -0.3681 0.0105 37850TIP3 OH270123 7.863 9.927 2.528 -0.5523 0.2411 -0.2999 37850TIP3 H170124 7.936 9.957 2.582 -0.0096 0.4081 -1.1166 37850TIP3 H270125 7.889 9.947 2.438 -0.7932 -1.4048 -0.7644 37851TIP3 OH270126 3.926 8.613 1.557 0.8180 0.4512 0.1159 37851TIP3 H170127 3.918 8.600 1.462 0.8228 0.4209 0.1194 37851TIP3 H270128 3.853 8.564 1.594 1.5808 -0.6676 0.2086 37852TIP3 OH270129 7.346 9.623 4.264 0.2280 -0.0440 -0.2283 37852TIP3 H170130 7.287 9.698 4.274 0.2646 0.1629 -1.4705 37852TIP3 H270131 7.292 9.555 4.225 0.2906 -0.5716 0.5686 37853TIP3 OH270132 1.940 3.224 12.936 -0.0250 -0.5822 0.0471 37853TIP3 H170133 2.006 3.264 12.880 -0.0555 1.4879 1.3887 37853TIP3 H270134 1.875 3.293 12.950 -0.2840 -1.1877 2.1989 37854TIP3 OH270135 4.548 6.483 2.789 -0.5479 0.0358 0.3083 37854TIP3 H170136 4.593 6.493 2.873 3.9245 -3.0606 -1.3141 37854TIP3 H270137 4.486 6.412 2.803 0.6939 -0.9648 0.8729 37855TIP3 OH270138 6.920 7.131 3.866 -0.0593 0.3080 0.1268 37855TIP3 H170139 7.013 7.138 3.890 -0.0870 -0.4166 0.4926 37855TIP3 H270140 6.888 7.221 3.868 0.3357 0.4419 1.2796 37856TIP3 OH270141 4.179 6.768 3.398 0.1775 0.4333 -0.7986 37856TIP3 H170142 4.168 6.859 3.373 2.2620 1.0477 0.3048 37856TIP3 H270143 4.156 6.719 3.319 -0.1136 1.9449 -1.6894 37857TIP3 OH270144 11.187 3.285 0.285 0.6570 -0.7957 0.7066 37857TIP3 H170145 11.185 3.376 0.256 0.6655 -0.8815 0.4323 37857TIP3 H270146 11.280 3.265 0.295 0.6606 -0.8225 0.6164 37858TIP3 OH270147 9.707 11.359 1.862 0.2072 -0.1057 -0.2431 37858TIP3 H170148 9.750 11.410 1.931 -0.8730 -0.6640 0.8793 37858TIP3 H270149 9.688 11.274 1.903 -0.5993 -0.3970 -1.1809 37859TIP3 OH270150 1.298 8.705 2.714 0.0978 0.6621 0.2371 37859TIP3 H170151 1.353 8.630 2.734 -0.2554 0.3910 0.1984 37859TIP3 H270152 1.357 8.768 2.671 0.1707 -0.0077 -0.6765 37860TIP3 OH270153 2.378 6.942 2.629 0.3476 0.4055 0.6481 37860TIP3 H170154 2.339 6.897 2.704 0.4741 -1.0275 -0.1131 37860TIP3 H270155 2.465 6.905 2.621 0.1756 0.2185 -0.4631 37861TIP3 OH270156 4.100 2.358 1.548 0.1790 -0.2503 -0.0504 37861TIP3 H170157 4.102 2.438 1.495 1.2959 0.3984 0.9240 37861TIP3 H270158 4.174 2.307 1.515 0.5808 -0.0605 0.5522 37862TIP3 OH270159 4.696 2.858 2.606 0.6012 0.2266 0.8343 37862TIP3 H170160 4.722 2.902 2.687 -1.9937 0.8816 1.4086 37862TIP3 H270161 4.645 2.782 2.636 -0.7950 0.7446 -0.1421 37863TIP3 OH270162 11.431 4.390 1.699 0.5496 -0.4878 -0.3280 37863TIP3 H170163 11.466 4.375 1.611 -1.1798 0.3014 -1.1953 37863TIP3 H270164 11.394 4.478 1.696 -1.5440 -1.2769 0.4870 37864TIP3 OH270165 11.023 1.515 4.830 0.3908 0.4562 -0.1288 37864TIP3 H170166 11.024 1.527 4.925 1.5047 -1.8505 0.2284 37864TIP3 H270167 11.042 1.602 4.795 1.0452 1.1462 1.7980 37865TIP3 OH270168 3.213 0.983 0.454 0.0628 0.3759 -0.2014 37865TIP3 H170169 3.203 0.893 0.423 -0.5467 -0.1858 1.4784 37865TIP3 H270170 3.303 1.006 0.434 0.3087 -0.7261 -0.4147 37866TIP3 OH270171 7.919 9.291 1.649 -0.9904 0.3893 -0.1005 37866TIP3 H170172 7.958 9.327 1.569 3.4804 -0.1854 1.5003 37866TIP3 H270173 7.867 9.363 1.685 -0.2862 1.8290 -1.8183 37867TIP3 OH270174 5.323 9.465 0.416 -0.6201 -0.0970 -0.4269 37867TIP3 H170175 5.296 9.373 0.422 -1.0291 0.0474 0.0335 37867TIP3 H270176 5.413 9.466 0.450 -0.2304 -0.4899 -1.4202 37868TIP3 OH270177 4.457 4.446 2.212 -0.0151 -0.2030 -0.1404 37868TIP3 H170178 4.364 4.458 2.194 0.3424 0.4287 -1.7435 37868TIP3 H270179 4.459 4.385 2.285 -1.7024 0.4957 0.5592 37869TIP3 OH270180 8.668 11.470 4.201 0.5084 -0.4440 0.0489 37869TIP3 H170181 8.583 11.432 4.224 -0.6554 1.9348 -0.0373 37869TIP3 H270182 8.731 11.403 4.225 -1.3905 -2.4399 -0.1985 37870TIP3 OH270183 6.181 5.348 10.907 -0.4645 0.3842 0.1488 37870TIP3 H170184 6.223 5.265 10.928 0.2486 0.7963 0.3797 37870TIP3 H270185 6.098 5.346 10.955 0.1510 0.3765 1.2192 37871TIP3 OH270186 0.560 0.597 3.869 -0.2059 0.0047 -0.3272 37871TIP3 H170187 0.543 0.503 3.867 0.0685 -0.0467 -2.8589 37871TIP3 H270188 0.616 0.610 3.946 -1.9555 -1.5324 1.3268 37872TIP3 OH270189 1.233 1.816 4.641 -0.2896 0.2665 0.0181 37872TIP3 H170190 1.323 1.839 4.617 0.0730 -0.6929 0.4348 37872TIP3 H270191 1.228 1.837 4.734 -0.7596 1.0822 -0.1782 37873TIP3 OH270192 6.548 1.701 2.906 0.2678 -0.3514 -0.0639 37873TIP3 H170193 6.478 1.758 2.874 -0.5843 -2.3480 -2.0235 37873TIP3 H270194 6.628 1.753 2.896 -0.2420 -0.0015 -3.4697 37874TIP3 OH270195 1.673 3.953 3.363 0.1488 -0.1671 0.1115 37874TIP3 H170196 1.737 3.917 3.424 1.0864 0.0509 -0.7158 37874TIP3 H270197 1.712 4.035 3.333 -0.9823 0.4848 0.3402 37875TIP3 OH270198 9.498 5.599 2.152 0.2416 0.1044 0.2490 37875TIP3 H170199 9.540 5.515 2.170 -1.0225 -0.6426 -0.1768 37875TIP3 H270200 9.427 5.578 2.092 -0.3694 1.4176 0.4788 37876TIP3 OH270201 3.906 4.689 3.421 0.1256 0.1726 0.1266 37876TIP3 H170202 3.815 4.686 3.392 0.2876 -1.5733 -0.3136 37876TIP3 H270203 3.903 4.663 3.513 -0.0368 2.4980 0.8387 37877TIP3 OH270204 8.932 3.026 0.350 0.1460 -0.3903 -0.5283 37877TIP3 H170205 8.915 3.074 0.431 -1.5696 -1.5362 -0.1671 37877TIP3 H270206 9.007 3.071 0.311 -0.3876 1.5586 0.5750 37878TIP3 OH270207 11.288 3.277 11.174 0.4445 -0.2621 0.3068 37878TIP3 H170208 11.267 3.216 11.104 2.0896 -0.0312 -0.4131 37878TIP3 H270209 11.361 3.329 11.141 -1.4125 2.7343 0.5292 37879TIP3 OH270210 2.775 2.467 3.860 -0.0560 0.0237 0.2550 37879TIP3 H170211 2.863 2.500 3.840 0.4335 -0.1460 1.9767 37879TIP3 H270212 2.772 2.381 3.818 -0.0154 0.6986 -1.1846 37880TIP3 OH270213 11.596 0.670 13.518 0.2946 0.2194 -0.5658 37880TIP3 H170214 11.636 0.745 13.474 -1.3639 1.3983 -0.1577 37880TIP3 H270215 11.585 0.699 13.609 1.4009 -1.2728 0.1039 37881TIP3 OH270216 8.220 7.496 4.626 0.2344 0.0002 0.2808 37881TIP3 H170217 8.191 7.579 4.664 1.3129 0.5191 0.0095 37881TIP3 H270218 8.244 7.443 4.702 0.3447 0.2507 0.4246 37882TIP3 OH270219 6.706 8.802 1.922 0.6479 0.8972 -0.0743 37882TIP3 H170220 6.739 8.779 2.009 -2.9866 -0.4678 1.1132 37882TIP3 H270221 6.662 8.887 1.935 -1.2836 -0.0457 -0.0856 37883TIP3 OH270222 4.464 4.794 4.746 -0.5697 0.3010 0.0539 37883TIP3 H170223 4.510 4.858 4.690 -1.9400 1.1090 -0.1877 37883TIP3 H270224 4.440 4.724 4.686 -1.3317 0.7879 -0.2157 37884TIP3 OH270225 9.891 10.351 3.646 -0.1168 0.2169 0.3589 37884TIP3 H170226 9.864 10.342 3.737 -0.5914 -3.1424 0.0067 37884TIP3 H270227 9.986 10.347 3.648 -0.1249 0.2071 0.6892 37885TIP3 OH270228 8.787 2.773 11.649 -0.1933 -0.2796 -0.6593 37885TIP3 H170229 8.825 2.746 11.566 0.8574 3.3001 -1.4926 37885TIP3 H270230 8.862 2.798 11.703 -1.0411 1.1970 -0.1088 37886TIP3 OH270231 2.678 10.857 0.737 0.0567 -0.0308 -0.4028 37886TIP3 H170232 2.596 10.815 0.713 0.5741 -0.3137 -1.7417 37886TIP3 H270233 2.706 10.810 0.816 -0.1173 -1.2239 -1.0243 37887TIP3 OH270234 4.411 9.009 1.866 -0.3537 0.0008 -0.0475 37887TIP3 H170235 4.429 9.098 1.836 -0.2506 -0.0615 -0.1752 37887TIP3 H270236 4.494 8.963 1.857 -0.1364 0.1595 1.0237 37888TIP3 OH270237 2.291 3.708 3.922 -0.9558 0.5168 0.2374 37888TIP3 H170238 2.242 3.775 3.874 -0.3409 1.1442 0.4553 37888TIP3 H270239 2.258 3.714 4.012 -1.6411 -0.2039 0.0433 37889TIP3 OH270240 3.273 5.308 4.081 -0.2944 -0.4110 0.0602 37889TIP3 H170241 3.190 5.313 4.129 0.9397 0.6810 2.1819 37889TIP3 H270242 3.265 5.376 4.014 -0.2797 1.2639 1.6948 37890TIP3 OH270243 8.805 11.105 10.938 -0.6477 -0.2281 0.2022 37890TIP3 H170244 8.752 11.026 10.951 -0.5099 -0.9842 -2.9182 37890TIP3 H270245 8.895 11.076 10.949 -0.4273 -1.2305 -3.1247 37891TIP3 OH270246 0.485 3.578 2.615 0.0672 0.1865 0.2583 37891TIP3 H170247 0.537 3.538 2.544 0.0205 -0.8077 0.7602 37891TIP3 H270248 0.397 3.542 2.603 0.0000 0.2132 0.6654 37892TIP3 OH270249 11.162 2.091 3.067 -0.3401 0.0120 -0.3550 37892TIP3 H170250 11.182 2.090 2.974 0.1611 -0.6823 -0.2512 37892TIP3 H270251 11.229 2.034 3.106 -0.0790 0.8952 0.5183 37893TIP3 OH270252 7.328 4.353 2.185 -0.1690 0.0494 0.2484 37893TIP3 H170253 7.293 4.395 2.263 1.3274 1.7156 0.0685 37893TIP3 H270254 7.251 4.333 2.132 -1.1734 -0.6840 1.8888 37894TIP3 OH270255 1.194 9.571 13.317 -1.0027 0.0339 -0.2564 37894TIP3 H170256 1.241 9.515 13.255 -1.1163 -0.5912 0.2118 37894TIP3 H270257 1.165 9.646 13.264 0.9699 0.7164 -0.4519 37895TIP3 OH270258 10.372 6.205 13.159 -1.1788 -0.0239 -0.1410 37895TIP3 H170259 10.428 6.261 13.213 1.6581 1.2482 -3.9069 37895TIP3 H270260 10.402 6.116 13.177 0.1333 0.4237 0.0107 37896TIP3 OH270261 0.866 3.890 13.045 0.6981 -0.2688 -0.2221 37896TIP3 H170262 0.916 3.933 13.113 1.0606 -1.0771 0.0356 37896TIP3 H270263 0.915 3.906 12.964 1.1816 -0.7368 -0.0275 37897TIP3 OH270264 4.376 1.736 3.435 -0.2473 -0.3653 -0.2747 37897TIP3 H170265 4.470 1.740 3.417 -0.2452 2.0447 0.0129 37897TIP3 H270266 4.369 1.743 3.530 -0.7481 0.0215 -0.3396 37898TIP3 OH270267 7.872 1.452 3.216 -0.4928 -0.1241 0.0681 37898TIP3 H170268 7.897 1.377 3.269 1.5406 0.8432 0.5569 37898TIP3 H270269 7.939 1.456 3.147 -1.8734 -0.0919 -1.3209 37899TIP3 OH270270 10.591 7.223 3.899 0.4312 -0.0247 -0.0441 37899TIP3 H170271 10.632 7.144 3.933 -0.0709 -0.8223 -1.2174 37899TIP3 H270272 10.506 7.227 3.942 0.2194 -0.4552 -0.4134 37900TIP3 OH270273 9.791 4.857 3.815 0.1243 0.4393 0.4178 37900TIP3 H170274 9.753 4.853 3.902 -1.8372 -0.9322 -0.4393 37900TIP3 H270275 9.745 4.790 3.765 2.9033 -0.5511 -1.0616 37901TIP3 OH270276 9.719 5.825 3.996 0.2566 -0.5330 -0.3068 37901TIP3 H170277 9.670 5.801 3.917 -1.3614 -1.0633 0.8086 37901TIP3 H270278 9.796 5.770 3.994 0.4317 -0.2942 -1.6814 37902TIP3 OH270279 3.748 7.988 0.548 0.0771 0.4427 0.0471 37902TIP3 H170280 3.819 7.929 0.573 -0.4221 0.1388 0.8081 37902TIP3 H270281 3.778 8.075 0.575 -0.3305 0.1584 1.5126 37903TIP3 OH270282 2.703 9.612 1.057 0.6459 0.4761 -0.7924 37903TIP3 H170283 2.699 9.594 1.151 -2.1382 0.5155 -0.8196 37903TIP3 H270284 2.776 9.559 1.025 0.5490 -0.8990 1.1163 37904TIP3 OH270285 10.437 9.942 3.069 -0.1631 -0.4354 0.6097 37904TIP3 H170286 10.440 9.848 3.054 -2.9476 -0.8654 2.0331 37904TIP3 H270287 10.390 9.977 2.993 1.3794 -0.0543 -0.2100 37905TIP3 OH270288 9.648 7.386 3.311 -0.1249 0.7450 0.0270 37905TIP3 H170289 9.600 7.446 3.368 -0.4614 1.7570 -1.2550 37905TIP3 H270290 9.652 7.304 3.360 -1.7454 1.1159 0.8462 37906TIP3 OH270291 9.296 9.791 1.815 0.2724 0.2627 -0.0597 37906TIP3 H170292 9.202 9.781 1.800 -0.0394 -2.2248 2.5566 37906TIP3 H270293 9.335 9.712 1.777 1.1115 0.5980 0.0843 37907TIP3 OH270294 0.747 2.726 5.145 -0.3440 -0.2495 -0.0505 37907TIP3 H170295 0.775 2.653 5.200 -1.0566 -0.6579 -0.2187 37907TIP3 H270296 0.828 2.767 5.116 0.0493 -0.3970 0.8085 37908TIP3 OH270297 6.228 10.566 4.585 0.5404 -0.6384 0.3595 37908TIP3 H170298 6.258 10.579 4.675 1.3507 -2.1853 0.3463 37908TIP3 H270299 6.155 10.504 4.593 -2.0313 2.1169 0.2637 37909TIP3 OH270300 4.258 8.541 2.600 -0.1741 0.0342 -0.9297 37909TIP3 H170301 4.215 8.627 2.599 0.3193 0.4234 2.0166 37909TIP3 H270302 4.197 8.483 2.553 -1.6188 1.5148 -0.9713 37910TIP3 OH270303 0.942 0.406 12.439 -0.1026 0.2246 0.1490 37910TIP3 H170304 0.883 0.470 12.479 -0.9606 0.2957 -1.1629 37910TIP3 H270305 0.889 0.365 12.370 0.5092 -1.7288 0.7886 37911TIP3 OH270306 3.368 11.389 4.778 -0.0105 -0.4275 -0.0343 37911TIP3 H170307 3.316 11.467 4.798 -1.4424 -1.3105 -0.2242 37911TIP3 H270308 3.452 11.404 4.823 -1.2755 -0.0639 2.3765 37912TIP3 OH270309 6.070 6.280 3.583 -0.3543 -0.7522 -0.4208 37912TIP3 H170310 6.105 6.295 3.671 1.1679 1.4862 -1.3039 37912TIP3 H270311 5.992 6.335 3.578 -0.1171 -0.4247 -0.6224 37913TIP3 OH270312 4.754 10.024 3.076 -0.7385 -0.4614 -0.2033 37913TIP3 H170313 4.790 10.082 3.143 -2.4151 -0.2533 0.5436 37913TIP3 H270314 4.782 10.063 2.993 0.3070 -0.0303 0.3329 37914TIP3 OH270315 10.819 8.709 10.557 0.5317 0.9094 -0.1903 37914TIP3 H170316 10.764 8.777 10.597 1.1788 1.1957 0.2206 37914TIP3 H270317 10.844 8.745 10.472 0.1496 0.8093 -0.3468 37915TIP3 OH270318 8.407 4.455 3.226 0.0169 0.2211 0.4756 37915TIP3 H170319 8.398 4.371 3.272 -1.7335 -0.7140 -1.4219 37915TIP3 H270320 8.369 4.519 3.286 0.7290 -0.4062 1.6564 37916TIP3 OH270321 1.109 2.421 4.339 -0.2645 0.3019 0.5125 37916TIP3 H170322 1.083 2.506 4.303 0.6335 0.4544 0.2043 37916TIP3 H270323 1.127 2.367 4.262 1.3293 0.5249 0.7109 37917TIP3 OH270324 6.043 4.448 4.078 -0.7308 -0.1971 0.3209 37917TIP3 H170325 6.123 4.498 4.094 0.1148 0.5075 -4.4652 37917TIP3 H270326 6.053 4.369 4.131 2.4260 0.5234 1.0019 37918TIP3 OH270327 11.128 11.270 0.335 0.2528 0.2013 0.2713 37918TIP3 H170328 11.076 11.190 0.321 -0.0546 0.6439 -1.2763 37918TIP3 H270329 11.143 11.304 0.247 0.5243 1.7656 0.8984 37919TIP3 OH270330 8.474 7.304 4.610 -0.3769 -0.7594 0.2803 37919TIP3 H170331 8.523 7.222 4.612 -1.3399 -1.3456 0.4423 37919TIP3 H270332 8.424 7.304 4.692 -2.5628 -1.3863 -0.9784 37920TIP3 OH270333 4.875 1.628 4.021 -0.3012 -0.3671 0.2318 37920TIP3 H170334 4.890 1.651 4.112 0.6417 -1.0880 0.2714 37920TIP3 H270335 4.867 1.712 3.975 1.8325 0.0688 0.5591 37921TIP3 OH270336 7.901 3.829 4.676 0.7545 0.1788 0.5987 37921TIP3 H170337 7.980 3.824 4.731 1.3387 3.7134 0.3035 37921TIP3 H270338 7.934 3.819 4.587 1.0604 2.1598 0.4353 37922TIP3 OH270339 5.824 3.201 11.260 -0.0046 0.1733 0.1979 37922TIP3 H170340 5.801 3.155 11.340 1.7328 -3.4949 -1.2062 37922TIP3 H270341 5.917 3.184 11.247 -0.4465 -0.4212 -3.1305 37923TIP3 OH270342 8.180 10.427 2.552 0.0490 0.0771 0.2856 37923TIP3 H170343 8.159 10.408 2.461 -0.9031 0.9314 0.3021 37923TIP3 H270344 8.165 10.521 2.561 1.5433 0.2944 0.9701 37924TIP3 OH270345 5.315 10.947 3.199 -0.4345 0.0298 -0.1792 37924TIP3 H170346 5.281 11.029 3.164 -0.2478 0.3219 0.3201 37924TIP3 H270347 5.404 10.941 3.165 0.2745 1.0398 1.3986 37925TIP3 OH270348 6.892 8.566 3.634 -0.0996 0.3271 -0.3563 37925TIP3 H170349 6.976 8.572 3.679 -0.2339 -0.4068 0.0132 37925TIP3 H270350 6.830 8.540 3.703 -0.3162 -0.7717 -0.9343 37926TIP3 OH270351 1.972 6.806 3.144 0.5143 0.0560 -0.4408 37926TIP3 H170352 1.896 6.830 3.091 -0.5639 -3.0655 -0.5202 37926TIP3 H270353 1.935 6.787 3.231 1.4477 -0.0385 -0.0571 37927TIP3 OH270354 7.940 10.591 11.939 -0.2396 -0.0789 -0.2194 37927TIP3 H170355 7.970 10.518 11.886 0.6792 -0.8489 1.2895 37927TIP3 H270356 7.884 10.551 12.006 -0.5505 0.7271 0.0199 37928TIP3 OH270357 7.911 3.548 1.858 -0.1297 0.2476 0.0323 37928TIP3 H170358 7.900 3.490 1.933 1.8975 0.1177 0.2867 37928TIP3 H270359 7.951 3.627 1.895 1.4374 -0.0401 -0.9563 37929TIP3 OH270360 1.952 3.345 2.070 -0.6519 0.0935 -0.3241 37929TIP3 H170361 1.973 3.255 2.095 1.5296 0.9493 1.2283 37929TIP3 H270362 1.887 3.373 2.135 -0.8549 -0.1458 -0.4202 37930TIP3 OH270363 5.534 6.397 4.339 -0.0920 0.6219 -0.5994 37930TIP3 H170364 5.560 6.388 4.431 0.1062 -0.9766 -0.7801 37930TIP3 H270365 5.616 6.397 4.291 -0.2507 -1.0100 -0.9275 37931TIP3 OH270366 1.131 4.747 1.632 -0.4082 0.5617 0.4216 37931TIP3 H170367 1.094 4.679 1.688 -2.6049 2.2963 1.2464 37931TIP3 H270368 1.193 4.794 1.688 -0.7966 0.7908 0.6671 37932TIP3 OH270369 5.263 1.281 0.857 0.5829 0.1590 -0.2960 37932TIP3 H170370 5.321 1.298 0.782 3.2163 -0.6224 1.3992 37932TIP3 H270371 5.204 1.356 0.859 0.7741 0.4784 -2.7763 37933TIP3 OH270372 1.424 4.902 2.834 -0.2327 0.1625 0.1770 37933TIP3 H170373 1.366 4.968 2.874 -0.8150 0.6172 -1.3491 37933TIP3 H270374 1.409 4.911 2.740 1.6213 -0.3830 -0.2100 37934TIP3 OH270375 6.989 4.091 3.663 -0.0289 0.3665 0.0942 37934TIP3 H170376 7.031 4.035 3.598 0.5267 -0.0046 0.7610 37934TIP3 H270377 6.952 4.163 3.612 -0.2453 -0.2979 -0.7084 37935TIP3 OH270378 2.447 9.938 0.843 -0.0736 0.1373 0.2865 37935TIP3 H170379 2.445 9.886 0.923 -2.4056 -1.7999 -0.9028 37935TIP3 H270380 2.368 9.992 0.847 0.4116 0.9127 -0.1924 37936TIP3 OH270381 1.560 0.571 3.053 -0.2951 -0.0138 -0.4409 37936TIP3 H170382 1.528 0.553 3.142 -0.6783 2.9878 0.1473 37936TIP3 H270383 1.483 0.606 3.007 0.8092 2.4535 -0.5793 37937TIP3 OH270384 9.728 9.725 1.052 0.1487 -0.2590 0.3206 37937TIP3 H170385 9.656 9.672 1.016 0.3240 1.0580 -2.1823 37937TIP3 H270386 9.806 9.693 1.006 0.5753 0.7036 0.3547 37938TIP3 OH270387 4.922 7.784 0.971 0.2254 0.0194 0.0104 37938TIP3 H170388 4.906 7.691 0.988 1.9137 -0.4824 -0.8459 37938TIP3 H270389 4.916 7.792 0.876 -1.9450 1.2523 0.1950 37939TIP3 OH270390 2.799 4.946 3.136 -0.5427 -0.4432 -0.0650 37939TIP3 H170391 2.801 5.021 3.076 1.4413 -1.4639 -1.3891 37939TIP3 H270392 2.750 4.879 3.089 -1.6855 -0.2576 0.8152 37940TIP3 OH270393 10.004 2.099 1.750 0.3991 0.8193 -0.4354 37940TIP3 H170394 10.042 2.097 1.662 0.3889 -0.8569 -0.4271 37940TIP3 H270395 9.949 2.021 1.754 -0.6193 1.5603 0.6296 37941TIP3 OH270396 8.866 7.256 2.498 0.2158 0.6339 -0.5172 37941TIP3 H170397 8.903 7.200 2.567 0.6568 -1.1668 -2.1133 37941TIP3 H270398 8.838 7.335 2.543 0.9643 -0.2560 1.6326 37942TIP3 OH270399 9.028 2.910 12.755 -0.0576 -0.0217 0.1496 37942TIP3 H170400 8.969 2.936 12.825 0.4599 -0.4363 0.7583 37942TIP3 H270401 9.006 2.966 12.681 -0.0970 0.9490 0.8913 37943TIP3 OH270402 1.186 5.426 2.232 -0.1201 -0.0894 0.1426 37943TIP3 H170403 1.145 5.354 2.184 1.8702 -0.9933 -0.2868 37943TIP3 H270404 1.254 5.458 2.173 -1.6367 2.9527 -0.1613 37944TIP3 OH270405 3.541 8.485 13.383 -0.0657 -0.3088 -0.0206 37944TIP3 H170406 3.631 8.451 13.376 -0.1201 -0.5711 0.4678 37944TIP3 H270407 3.489 8.408 13.404 -0.3714 -0.1149 -0.0728 37945TIP3 OH270408 4.079 4.185 3.247 -0.3574 -0.2318 -0.0715 37945TIP3 H170409 4.168 4.185 3.210 -0.9509 1.1423 -1.6285 37945TIP3 H270410 4.044 4.098 3.224 1.6544 -2.2569 3.6025 37946TIP3 OH270411 7.007 3.878 4.125 -0.2053 0.0924 0.6565 37946TIP3 H170412 6.967 3.914 4.046 0.6988 1.4260 0.7624 37946TIP3 H270413 6.965 3.925 4.197 0.6576 0.6116 0.8291 37947TIP3 OH270414 0.827 4.270 3.656 0.0383 -0.1799 -0.0633 37947TIP3 H170415 0.747 4.296 3.610 0.3123 -0.9165 -0.9744 37947TIP3 H270416 0.872 4.353 3.674 -0.8751 0.2372 0.3756 37948TIP3 OH270417 7.741 9.444 0.942 -0.0661 0.1382 -0.0574 37948TIP3 H170418 7.714 9.423 1.031 1.0630 -0.3941 0.1743 37948TIP3 H270419 7.812 9.508 0.952 -0.9537 1.2639 -0.6405 37949TIP3 OH270420 7.216 1.093 1.585 -0.5177 0.1499 -0.4347 37949TIP3 H170421 7.150 1.121 1.522 -1.3285 1.4603 0.9225 37949TIP3 H270422 7.192 1.138 1.667 3.2563 2.5322 -0.3827 37950TIP3 OH270423 6.903 6.159 4.393 0.1500 0.0451 0.5245 37950TIP3 H170424 6.813 6.131 4.413 -0.4685 -0.0212 -1.9942 37950TIP3 H270425 6.951 6.077 4.380 0.2031 0.0849 0.4673 37951TIP3 OH270426 3.713 9.204 12.596 -0.2194 0.4807 1.0072 37951TIP3 H170427 3.795 9.239 12.632 0.4200 -0.1172 0.1895 37951TIP3 H270428 3.681 9.273 12.538 -0.0967 0.5749 1.0512 37952TIP3 OH270429 0.021 3.387 4.062 -0.1755 -0.1672 0.0172 37952TIP3 H170430 0.106 3.432 4.059 -0.2418 -0.0870 -1.0648 37952TIP3 H270431 -0.041 3.451 4.028 -0.5005 -0.5901 -0.1964 37953TIP3 OH270432 0.702 2.067 3.801 0.1666 0.1690 -0.0142 37953TIP3 H170433 0.757 2.141 3.773 1.4143 -1.0286 -0.8378 37953TIP3 H270434 0.755 1.990 3.785 -0.7043 -0.8756 1.8243 37954TIP3 OH270435 1.891 4.877 0.182 -0.3406 -0.5442 0.1729 37954TIP3 H170436 1.808 4.925 0.183 -0.3388 -0.5411 0.2259 37954TIP3 H270437 1.886 4.820 0.260 0.1033 0.1379 0.7127 37955TIP3 OH270438 3.170 0.693 12.393 -0.1158 0.2863 0.1083 37955TIP3 H170439 3.250 0.656 12.431 -0.3343 0.3244 0.6209 37955TIP3 H270440 3.123 0.729 12.468 0.5383 2.5083 -0.4780 37956TIP3 OH270441 4.839 11.127 4.216 -0.4433 0.3790 0.7810 37956TIP3 H170442 4.748 11.127 4.188 -0.4705 -0.1620 0.8506 37956TIP3 H270443 4.886 11.083 4.145 -0.3047 0.2572 0.9485 37957TIP3 OH270444 3.822 6.325 1.127 -0.1808 -0.1647 0.1273 37957TIP3 H170445 3.790 6.357 1.042 0.2372 -0.7481 -0.2557 37957TIP3 H270446 3.832 6.230 1.114 0.6964 -0.1341 0.5684 37958TIP3 OH270447 7.255 3.547 11.467 -0.3678 -0.0995 -0.4907 37958TIP3 H170448 7.204 3.484 11.519 1.5000 0.1035 1.7727 37958TIP3 H270449 7.199 3.624 11.462 -1.5650 -0.9630 -0.8818 37959TIP3 OH270450 6.325 4.157 2.549 -0.2995 0.1650 0.1839 37959TIP3 H170451 6.404 4.113 2.581 1.2939 3.3473 1.0394 37959TIP3 H270452 6.297 4.212 2.622 -0.5868 2.5168 -1.5875 37960TIP3 OH270453 8.861 7.762 7.867 -0.4275 0.4212 -0.0119 37960TIP3 H170454 8.841 7.694 7.932 -2.1068 1.3159 0.4630 37960TIP3 H270455 8.928 7.816 7.909 -1.2526 0.7901 0.8981 37961TIP3 OH270456 7.159 9.315 0.495 -0.3662 -0.4354 0.1625 37961TIP3 H170457 7.121 9.311 0.582 -0.4484 0.0447 0.1498 37961TIP3 H270458 7.249 9.286 0.506 -0.5458 -0.9628 0.3002 37962TIP3 OH270459 3.049 5.338 1.852 0.3474 0.3282 -0.0335 37962TIP3 H170460 3.062 5.424 1.813 -2.1530 1.1170 0.6508 37962TIP3 H270461 2.958 5.339 1.883 0.4309 -2.3343 0.5858 37963TIP3 OH270462 8.498 7.353 12.387 -0.4645 0.2129 -0.2946 37963TIP3 H170463 8.434 7.418 12.356 -0.0634 -0.3768 -2.5462 37963TIP3 H270464 8.524 7.306 12.308 0.3779 -1.7127 1.0550 37964TIP3 OH270465 3.242 3.792 3.709 0.3038 0.2893 0.7070 37964TIP3 H170466 3.174 3.783 3.642 1.4724 0.2985 -0.5364 37964TIP3 H270467 3.214 3.735 3.780 -0.6349 -0.2767 -0.0952 37965TIP3 OH270468 6.491 3.427 4.485 0.4737 0.0849 -0.0933 37965TIP3 H170469 6.403 3.418 4.447 0.6849 1.3511 -0.9362 37965TIP3 H270470 6.478 3.414 4.579 -0.2958 -1.6483 -0.3997 37966TIP3 OH270471 2.699 11.409 1.324 0.5462 0.0710 -0.2499 37966TIP3 H170472 2.633 11.478 1.334 1.8878 1.5704 -1.1451 37966TIP3 H270473 2.762 11.427 1.394 0.9651 -0.1804 -0.5637 37967TIP3 OH270474 6.152 4.968 1.385 -0.2414 -0.0665 0.6205 37967TIP3 H170475 6.169 4.900 1.320 -0.2802 1.9578 -1.6385 37967TIP3 H270476 6.059 4.987 1.376 0.0629 1.3127 0.0923 37968TIP3 OH270477 10.062 10.669 1.124 -0.6780 -0.1445 -0.2558 37968TIP3 H170478 9.991 10.686 1.186 -0.7757 -0.8131 -0.1728 37968TIP3 H270479 10.021 10.679 1.038 -0.3528 1.5645 -0.2379 37969TIP3 OH270480 11.541 1.673 13.446 0.2023 -0.0826 0.9623 37969TIP3 H170481 11.488 1.748 13.473 0.3456 -0.2324 1.6867 37969TIP3 H270482 11.534 1.611 13.519 -0.5403 -1.1081 0.0433 37970TIP3 OH270483 9.563 3.965 3.775 0.1921 -0.2180 -0.0662 37970TIP3 H170484 9.556 3.961 3.680 0.8451 -1.6398 -0.0689 37970TIP3 H270485 9.474 3.986 3.805 0.2462 1.5562 -1.0240 37971TIP3 OH270486 8.099 11.327 11.709 0.2235 0.1987 0.0695 37971TIP3 H170487 8.152 11.298 11.635 0.9113 2.6095 -0.4649 37971TIP3 H270488 8.009 11.326 11.677 -0.0849 -2.9488 0.6689 37972TIP3 OH270489 1.240 10.053 3.107 -0.1108 -0.4867 -0.2935 37972TIP3 H170490 1.172 10.098 3.157 0.3998 1.1136 -0.9552 37972TIP3 H270491 1.193 10.000 3.043 -0.7478 -1.3683 0.8935 37973TIP3 OH270492 6.548 9.142 2.829 0.3360 -0.2386 -0.3428 37973TIP3 H170493 6.473 9.197 2.851 0.7494 -0.5358 2.0273 37973TIP3 H270494 6.510 9.064 2.789 -0.5853 -0.1072 0.2491 37974TIP3 OH270495 1.619 2.237 13.246 -0.2067 -0.4617 -0.4663 37974TIP3 H170496 1.559 2.304 13.213 0.3952 1.1001 1.4480 37974TIP3 H270497 1.706 2.266 13.217 -0.0162 -0.8145 -0.2536 37975TIP3 OH270498 7.800 5.871 11.718 -0.5576 0.1326 0.4767 37975TIP3 H170499 7.859 5.855 11.644 -0.5882 -1.2788 0.7261 37975TIP3 H270500 7.770 5.961 11.706 1.2819 0.7172 0.1011 37976TIP3 OH270501 4.009 3.932 12.855 0.1294 -0.6023 -0.1347 37976TIP3 H170502 3.965 4.005 12.810 2.0256 0.4814 -0.3526 37976TIP3 H270503 3.940 3.890 12.906 -1.0179 1.4371 0.1084 37977TIP3 OH270504 6.906 11.612 2.248 -0.0244 -0.3588 -0.8001 37977TIP3 H170505 6.967 11.649 2.312 -1.0329 -0.2070 0.1025 37977TIP3 H270506 6.912 11.517 2.261 -0.4251 -0.3162 -0.2816 37978TIP3 OH270507 8.017 6.580 1.521 -0.0550 -0.2908 -0.0752 37978TIP3 H170508 8.035 6.659 1.573 -0.6513 0.2884 -0.7259 37978TIP3 H270509 8.048 6.602 1.433 -0.8444 -0.5218 -0.4214 37979TIP3 OH270510 8.569 4.841 13.054 0.1011 -0.5114 0.3050 37979TIP3 H170511 8.551 4.848 12.960 0.3365 -0.1268 0.2824 37979TIP3 H270512 8.498 4.788 13.089 -0.4057 -0.0237 0.0323 37980TIP3 OH270513 8.158 11.161 1.376 -0.1833 0.8656 0.3594 37980TIP3 H170514 8.242 11.155 1.421 0.3108 0.9524 -0.5323 37980TIP3 H270515 8.146 11.076 1.335 -0.4817 0.8902 0.3948 37981TIP3 OH270516 1.476 3.707 2.762 -0.0348 0.4097 -0.2749 37981TIP3 H170517 1.455 3.800 2.751 1.4795 0.5682 -2.3863 37981TIP3 H270518 1.544 3.707 2.829 1.0718 1.0381 -1.3486 37982TIP3 OH270519 6.212 5.053 0.328 0.1482 0.8078 0.3880 37982TIP3 H170520 6.236 5.137 0.367 0.0052 0.4580 1.2528 37982TIP3 H270521 6.120 5.063 0.304 0.1087 0.8702 0.5650 37983TIP3 OH270522 1.904 3.643 3.645 -0.2994 0.2969 0.5359 37983TIP3 H170523 1.846 3.576 3.609 1.8018 0.0084 -2.6401 37983TIP3 H270524 1.945 3.601 3.721 0.4021 -1.8241 -0.9371 37984TIP3 OH270525 9.540 6.802 1.101 -0.4840 -0.3590 0.2148 37984TIP3 H170526 9.444 6.795 1.102 -0.6436 0.7731 -1.7279 37984TIP3 H270527 9.570 6.718 1.134 -2.1569 -0.9457 0.3615 37985TIP3 OH270528 6.002 11.099 2.086 -0.6266 -0.0225 0.0910 37985TIP3 H170529 5.947 11.087 2.164 0.8349 -1.8659 0.9352 37985TIP3 H270530 6.080 11.142 2.119 -1.5188 2.7684 -1.1355 37986TIP3 OH270531 1.565 5.311 3.372 0.5331 0.5967 0.1183 37986TIP3 H170532 1.585 5.390 3.422 1.0951 0.0843 0.7159 37986TIP3 H270533 1.635 5.306 3.307 1.2024 -0.0594 0.8662 37987TIP3 OH270534 5.017 0.900 0.425 0.5356 -0.4711 -0.1797 37987TIP3 H170535 5.068 0.828 0.387 1.3943 -1.0528 1.9248 37987TIP3 H270536 5.073 0.934 0.495 -1.1118 0.2489 0.8433 37988TIP3 OH270537 10.710 4.766 3.326 0.1373 -0.5844 0.5856 37988TIP3 H170538 10.650 4.692 3.330 -1.4260 0.6715 3.2804 37988TIP3 H270539 10.786 4.737 3.376 0.8002 -1.3055 -0.7754 37989TIP3 OH270540 5.103 4.279 4.837 -0.3505 0.2020 0.6613 37989TIP3 H170541 5.051 4.200 4.826 0.0113 -0.0453 0.6790 37989TIP3 H270542 5.189 4.247 4.865 -0.4429 0.6514 1.4876 37990TIP3 OH270543 6.742 3.924 3.385 0.0802 -0.4951 -0.3385 37990TIP3 H170544 6.692 3.991 3.430 -0.9112 -1.8053 0.6032 37990TIP3 H270545 6.676 3.864 3.349 0.9354 -1.6002 -0.1319 37991TIP3 OH270546 6.501 2.040 2.537 -0.4225 -0.3925 -0.4203 37991TIP3 H170547 6.534 2.049 2.448 1.3102 1.2804 0.3088 37991TIP3 H270548 6.578 2.054 2.592 -1.6087 -0.5006 1.3548 37992TIP3 OH270549 3.310 4.441 4.386 0.1894 -0.6363 0.4161 37992TIP3 H170550 3.344 4.516 4.338 -0.8239 -0.1462 0.4293 37992TIP3 H270551 3.310 4.468 4.477 -1.0563 -0.2683 0.3310 37993TIP3 OH270552 2.132 2.091 1.625 0.4919 -0.8132 0.0273 37993TIP3 H170553 2.159 2.183 1.628 0.3971 -0.7818 2.5676 37993TIP3 H270554 2.145 2.059 1.715 -1.4323 -2.6956 -0.2587 37994TIP3 OH270555 6.264 5.729 3.730 0.0503 0.5172 0.6036 37994TIP3 H170556 6.283 5.661 3.665 -0.0287 0.5150 0.5826 37994TIP3 H270557 6.202 5.689 3.790 1.0052 0.1301 1.3562 37995TIP3 OH270558 7.792 10.762 11.566 0.1592 -0.2419 -0.4096 37995TIP3 H170559 7.752 10.708 11.634 1.2112 0.4140 0.7721 37995TIP3 H270560 7.784 10.852 11.598 -0.7421 0.2612 -1.9151 37996TIP3 OH270561 2.234 1.800 1.163 -0.1459 -0.1095 -0.4665 37996TIP3 H170562 2.229 1.860 1.088 2.2442 1.2280 0.3422 37996TIP3 H270563 2.197 1.850 1.236 2.0612 0.5916 0.2619 37997TIP3 OH270564 0.758 5.085 1.504 -0.0067 -0.0127 0.0055 37997TIP3 H170565 0.830 5.086 1.567 1.7106 -1.6600 -1.7779 37997TIP3 H270566 0.788 5.141 1.432 -1.6068 1.2292 0.2378 37998TIP3 OH270567 0.193 10.659 2.468 -0.6611 -0.0720 -0.6506 37998TIP3 H170568 0.183 10.736 2.523 0.0639 0.5928 -1.4180 37998TIP3 H270569 0.283 10.630 2.484 -0.9218 -0.7643 -0.3745 37999TIP3 OH270570 5.705 4.440 2.552 -0.4983 0.0515 0.3489 37999TIP3 H170571 5.727 4.528 2.521 -1.6353 0.2128 -0.0414 37999TIP3 H270572 5.610 4.438 2.552 -0.4935 -1.4538 -0.4295 38000TIP3 OH270573 11.037 8.139 12.391 0.6125 -0.1392 -0.2842 38000TIP3 H170574 10.954 8.185 12.401 -0.4908 -2.2066 0.7740 38000TIP3 H270575 11.067 8.124 12.480 0.6772 -1.8105 -0.5568 38001TIP3 OH270576 7.806 7.213 2.666 0.8343 -0.5777 0.1611 38001TIP3 H170577 7.768 7.300 2.678 -1.2766 -1.5435 0.9385 38001TIP3 H270578 7.899 7.229 2.648 1.3187 1.7103 3.8196 38002TIP3 OH270579 9.845 2.049 2.252 0.4949 0.0085 0.1821 38002TIP3 H170580 9.855 1.980 2.318 -0.0564 -0.8706 -0.6342 38002TIP3 H270581 9.903 2.023 2.181 -2.7261 -1.8996 -1.9545 38003TIP3 OH270582 8.040 8.500 2.812 -0.0339 0.1539 -0.2438 38003TIP3 H170583 8.023 8.473 2.902 1.6117 1.2082 0.4295 38003TIP3 H270584 8.051 8.418 2.764 0.4976 -0.4128 0.8159 38004TIP3 OH270585 10.950 11.103 3.253 0.0521 -0.9652 -0.6891 38004TIP3 H170586 10.979 11.168 3.190 1.3245 -1.5666 -0.7697 38004TIP3 H270587 11.016 11.033 3.247 0.6565 -0.6939 1.8424 38005TIP3 OH270588 4.227 5.269 11.800 0.1064 -0.1526 -0.1937 38005TIP3 H170589 4.306 5.309 11.836 0.8500 -1.0161 -0.8279 38005TIP3 H270590 4.155 5.310 11.848 0.9030 1.0680 -0.0036 38006TIP3 OH270591 8.840 1.448 2.775 -0.1357 0.3258 -0.5443 38006TIP3 H170592 8.824 1.540 2.755 -0.6991 -0.2049 -2.8372 38006TIP3 H270593 8.923 1.447 2.821 -0.2928 2.0018 -0.1626 38007TIP3 OH270594 7.722 1.522 1.249 0.4575 0.0227 0.2555 38007TIP3 H170595 7.720 1.596 1.188 -1.5902 0.3734 0.6878 38007TIP3 H270596 7.756 1.560 1.330 0.3807 0.2494 0.1837 38008TIP3 OH270597 7.681 3.913 3.185 -0.0441 -0.1594 0.3485 38008TIP3 H170598 7.664 3.832 3.234 -0.4494 -0.1886 0.1667 38008TIP3 H270599 7.607 3.969 3.207 0.0932 0.0559 0.2533 38009TIP3 OH270600 10.940 5.156 2.986 -0.4872 -0.4871 -1.2056 38009TIP3 H170601 10.963 5.064 2.978 -2.2639 -1.0607 -0.1975 38009TIP3 H270602 11.021 5.199 3.014 0.0443 -1.9416 -0.4305 38010TIP3 OH270603 4.758 9.944 4.932 0.5713 0.1411 0.2398 38010TIP3 H170604 4.707 9.954 5.012 2.2758 1.5692 1.2077 38010TIP3 H270605 4.830 9.885 4.956 1.6728 1.3740 0.1065 38011TIP3 OH270606 0.135 9.266 2.990 0.1609 -0.5076 -0.0771 38011TIP3 H170607 0.156 9.249 3.082 -0.9301 -2.5341 -0.1332 38011TIP3 H270608 0.203 9.326 2.960 -0.4572 1.6983 2.5107 38012TIP3 OH270609 11.273 5.174 1.729 -0.4368 -0.0823 0.4168 38012TIP3 H170610 11.246 5.263 1.707 -0.9601 0.3251 2.4544 38012TIP3 H270611 11.368 5.177 1.732 -0.3720 -0.0542 -1.2190 38013TIP3 OH270612 10.867 7.183 3.335 -0.2430 -0.1081 0.0032 38013TIP3 H170613 10.950 7.135 3.347 -1.9639 -3.1185 1.0853 38013TIP3 H270614 10.800 7.117 3.350 -2.8934 2.4837 0.3338 38014TIP3 OH270615 10.301 4.395 4.175 0.2531 0.0499 -0.0691 38014TIP3 H170616 10.271 4.426 4.089 -0.4797 -0.1535 0.1106 38014TIP3 H270617 10.380 4.447 4.193 -0.4944 1.2349 -0.1369 38015TIP3 OH270618 4.384 2.228 3.895 -0.5626 0.3022 0.6320 38015TIP3 H170619 4.356 2.152 3.945 -1.5061 -1.1973 -1.9907 38015TIP3 H270620 4.477 2.239 3.918 -0.1357 -2.2506 0.4152 38016TIP3 OH270621 8.980 11.068 -0.018 -0.6800 0.6912 0.3665 38016TIP3 H170622 8.965 10.991 0.036 0.5267 0.0681 -0.1548 38016TIP3 H270623 9.072 11.091 -0.003 -0.9134 1.8147 0.2245 38017TIP3 OH270624 11.339 2.938 3.053 -0.5098 -0.3937 -0.3043 38017TIP3 H170625 11.374 3.019 3.016 2.4101 -1.2539 0.3087 38017TIP3 H270626 11.328 2.880 2.979 -3.3951 0.7095 -0.8630 38018TIP3 OH270627 6.026 11.527 12.037 -0.1883 0.2654 0.0650 38018TIP3 H170628 5.952 11.528 12.097 0.6098 0.6718 1.0898 38018TIP3 H270629 6.093 11.580 12.081 0.8939 -0.5161 -0.5792 38019TIP3 OH270630 7.810 7.338 3.198 -0.8925 -0.1982 -0.4235 38019TIP3 H170631 7.725 7.369 3.228 -0.6086 1.1081 -0.9022 38019TIP3 H270632 7.872 7.402 3.232 -0.1635 -0.7803 -0.6273 38020TIP3 OH270633 11.142 6.918 1.114 -0.5292 0.5603 0.0944 38020TIP3 H170634 11.083 6.868 1.171 0.4550 -1.5141 -0.5863 38020TIP3 H270635 11.084 6.979 1.068 -1.9848 -0.6493 0.2391 38021TIP3 OH270636 0.125 5.908 9.045 -0.2752 -0.3464 -0.2452 38021TIP3 H170637 0.139 5.813 9.053 0.1988 -0.3051 -0.5517 38021TIP3 H270638 0.048 5.925 9.099 0.0800 -0.7884 0.4194 38022TIP3 OH270639 11.524 0.409 0.965 -0.1535 -0.3563 0.0154 38022TIP3 H170640 11.430 0.411 0.983 0.3671 -0.9018 3.4076 38022TIP3 H270641 11.556 0.492 0.998 0.5615 -0.0728 -1.3431 38023TIP3 OH270642 9.931 5.129 3.523 0.5884 -0.3932 -0.4293 38023TIP3 H170643 9.891 5.150 3.439 1.3886 -1.0057 -0.9804 38023TIP3 H270644 9.898 5.196 3.583 -0.5527 -0.3704 -1.0603 38024TIP3 OH270645 1.517 11.117 12.527 0.2213 0.3835 -0.1686 38024TIP3 H170646 1.479 11.099 12.441 -0.5447 0.4031 0.1620 38024TIP3 H270647 1.528 11.212 12.530 -2.3322 0.7217 0.7875 38025TIP3 OH270648 5.352 2.916 10.148 0.2068 0.1006 -0.2225 38025TIP3 H170649 5.281 2.876 10.196 2.4864 -3.0800 0.8340 38025TIP3 H270650 5.381 2.989 10.203 0.3981 -1.2040 1.4840 38026TIP3 OH270651 4.230 6.021 3.327 0.1005 0.3256 -0.1256 38026TIP3 H170652 4.301 6.084 3.313 -0.0442 0.6512 0.5283 38026TIP3 H270653 4.274 5.937 3.340 0.2582 0.0932 -1.9238 38027TIP3 OH270654 10.830 4.873 3.822 -0.1717 0.0321 -0.0567 38027TIP3 H170655 10.810 4.848 3.913 -0.8078 3.1086 0.7582 38027TIP3 H270656 10.777 4.951 3.806 0.0460 -0.3172 -3.0744 38028TIP3 OH270657 6.963 4.544 4.072 -0.5253 0.5478 0.2912 38028TIP3 H170658 6.912 4.529 3.993 -0.0682 -0.2743 0.1332 38028TIP3 H270659 6.918 4.493 4.140 1.0741 -1.7553 -0.2596 38029TIP3 OH270660 4.204 3.173 12.857 -0.4475 0.4690 -0.0134 38029TIP3 H170661 4.277 3.221 12.897 0.2646 0.0291 -0.7495 38029TIP3 H270662 4.126 3.208 12.899 0.2128 0.7189 1.0281 38030TIP3 OH270663 5.930 1.646 3.505 0.0523 0.1823 -0.1238 38030TIP3 H170664 5.949 1.705 3.433 2.3119 0.3124 0.5025 38030TIP3 H270665 5.903 1.565 3.462 -0.0317 0.6980 -1.0781 38031TIP3 OH270666 5.294 3.609 4.760 -0.5963 -0.3155 -0.0776 38031TIP3 H170667 5.280 3.567 4.675 0.5902 0.0421 -0.4759 38031TIP3 H270668 5.230 3.680 4.763 -0.2310 0.0675 -0.9602 38032TIP3 OH270669 1.955 2.945 9.453 0.7013 -0.1759 -0.4489 38032TIP3 H170670 1.931 2.996 9.531 1.6819 1.4657 -1.1662 38032TIP3 H270671 1.891 2.875 9.449 -0.0382 0.3631 1.2170 38033TIP3 OH270672 5.414 0.255 4.998 0.1441 0.2287 0.3915 38033TIP3 H170673 5.398 0.247 5.092 -1.5000 0.7323 0.1855 38033TIP3 H270674 5.332 0.288 4.962 0.7419 0.0593 -1.2319 38034TIP3 OH270675 6.187 0.536 13.087 0.1591 0.0945 -0.6050 38034TIP3 H170676 6.176 0.627 13.057 -1.5192 -0.9537 -3.7151 38034TIP3 H270677 6.253 0.499 13.028 -0.9298 -1.2854 -1.0156 38035TIP3 OH270678 0.236 -0.017 2.485 0.1071 -0.3037 -0.3897 38035TIP3 H170679 0.308 0.037 2.452 -0.4339 -0.0251 -1.1390 38035TIP3 H270680 0.166 -0.007 2.420 -0.2281 -1.4216 -0.2323 38036TIP3 OH270681 1.165 1.885 4.898 0.5960 0.4146 0.4800 38036TIP3 H170682 1.115 1.810 4.930 -0.1580 -0.0751 -1.6647 38036TIP3 H270683 1.112 1.961 4.922 0.9850 0.2534 1.9797 38037TIP3 OH270684 7.327 10.838 2.693 -0.2632 -0.2514 0.1327 38037TIP3 H170685 7.368 10.762 2.735 0.5484 -1.6809 -2.9413 38037TIP3 H270686 7.397 10.903 2.688 -0.4093 -0.0159 1.0963 38038TIP3 OH270687 0.138 6.819 1.443 -0.3999 -0.2666 0.2448 38038TIP3 H170688 0.210 6.873 1.477 0.8619 -0.7480 -1.5533 38038TIP3 H270689 0.102 6.870 1.371 -0.6348 -0.8578 -0.0625 38039TIP3 OH270690 2.967 7.230 1.357 0.2382 -0.2414 0.2208 38039TIP3 H170691 2.903 7.281 1.407 -0.7816 -1.9745 0.7522 38039TIP3 H270692 3.048 7.237 1.407 -0.0612 0.2860 0.6490 38040TIP3 OH270693 6.860 0.803 0.379 0.4951 -0.3836 0.5060 38040TIP3 H170694 6.868 0.710 0.402 0.9588 -0.6294 -0.6097 38040TIP3 H270695 6.773 0.811 0.340 0.7204 -0.4885 -0.0207 38041TIP3 OH270696 2.237 8.201 2.963 -0.3848 0.2556 0.1518 38041TIP3 H170697 2.155 8.211 3.012 -0.0013 0.0943 0.8377 38041TIP3 H270698 2.262 8.110 2.976 -0.0516 0.3263 0.0214 38042TIP3 OH270699 1.682 0.098 4.009 -0.1638 -0.2777 0.2344 38042TIP3 H170700 1.606 0.127 4.059 -0.1300 -0.2494 0.2694 38042TIP3 H270701 1.646 0.044 3.939 -0.0411 -2.8852 2.0495 38043TIP3 OH270702 11.392 2.522 2.526 -0.5257 0.4747 0.4126 38043TIP3 H170703 11.357 2.518 2.615 -2.5162 0.6411 -0.3009 38043TIP3 H270704 11.385 2.432 2.494 0.5062 0.3468 0.5221 38044TIP3 OH270705 2.647 0.256 3.671 0.7994 -0.2997 0.4314 38044TIP3 H170706 2.638 0.234 3.578 0.5045 0.8042 0.1880 38044TIP3 H270707 2.736 0.291 3.679 -0.0359 2.1043 0.0018 38045TIP3 OH270708 6.781 0.941 4.538 -0.6148 -0.4395 0.1098 38045TIP3 H170709 6.754 0.995 4.464 0.6264 -0.0783 -0.0967 38045TIP3 H270710 6.770 0.851 4.507 1.0880 -0.3090 -1.0110 38046TIP3 OH270711 10.605 2.331 3.931 0.2538 -0.5977 0.2773 38046TIP3 H170712 10.677 2.296 3.879 0.8228 0.2305 0.4889 38046TIP3 H270713 10.646 2.396 3.988 -0.6904 0.0374 0.2501 38047TIP3 OH270714 7.384 1.698 13.357 -0.4041 -0.7392 -0.1013 38047TIP3 H170715 7.433 1.736 13.284 0.9889 -0.0692 1.1303 38047TIP3 H270716 7.292 1.701 13.329 0.1780 -1.5896 -2.2833 38048TIP3 OH270717 10.029 5.371 1.560 -0.2141 -0.2530 -0.5286 38048TIP3 H170718 9.963 5.434 1.532 0.1465 0.0126 -0.7975 38048TIP3 H270719 10.108 5.424 1.575 0.6308 -0.8506 -2.5300 38049TIP3 OH270720 4.233 11.188 11.079 0.4662 -0.0596 -0.4761 38049TIP3 H170721 4.192 11.103 11.100 1.3155 -0.7605 -1.5837 38049TIP3 H270722 4.159 11.244 11.055 0.1172 -1.6418 -3.6066 38050TIP3 OH270723 1.759 10.066 1.848 0.0068 0.2162 0.4257 38050TIP3 H170724 1.689 10.050 1.785 -1.1186 -2.0972 2.1020 38050TIP3 H270725 1.809 9.984 1.850 2.1029 1.4024 0.1553 38051TIP3 OH270726 11.403 7.790 2.673 0.1746 -0.3482 0.2602 38051TIP3 H170727 11.472 7.791 2.740 -0.1130 1.6489 0.5997 38051TIP3 H270728 11.358 7.707 2.687 2.8846 -2.0743 -0.4367 38052TIP3 OH270729 5.678 1.230 1.913 -0.3935 -0.1587 -0.0859 38052TIP3 H170730 5.702 1.312 1.870 -1.0715 0.6542 1.0111 38052TIP3 H270731 5.759 1.202 1.956 -0.4482 0.6186 0.5651 38053TIP3 OH270732 10.524 4.389 3.863 -0.6403 0.0067 -0.7316 38053TIP3 H170733 10.507 4.481 3.885 -0.2192 0.1465 -0.9733 38053TIP3 H270734 10.508 4.384 3.769 0.6741 0.1556 -0.9759 38054TIP3 OH270735 0.278 9.216 11.210 -0.3127 -0.0102 -0.4566 38054TIP3 H170736 0.357 9.190 11.163 -0.4723 0.9167 -1.2813 38054TIP3 H270737 0.226 9.136 11.218 1.7419 -1.2190 2.2771 38055TIP3 OH270738 4.637 9.133 3.262 -0.4459 0.7844 0.0258 38055TIP3 H170739 4.592 9.100 3.340 3.0236 -2.5655 0.9213 38055TIP3 H270740 4.705 9.191 3.296 0.5529 -0.0357 -0.5073 38056TIP3 OH270741 1.734 10.490 13.406 0.3402 -0.2919 -0.6441 38056TIP3 H170742 1.753 10.583 13.410 0.0484 -0.1935 -1.5023 38056TIP3 H270743 1.639 10.484 13.411 0.3230 -0.5071 -1.1485 38057TIP3 OH270744 10.264 5.959 1.484 0.0137 -0.2953 -0.0544 38057TIP3 H170745 10.301 5.998 1.405 0.2842 0.1846 0.2992 38057TIP3 H270746 10.324 5.987 1.554 0.0405 -1.0939 0.2493 38058TIP3 OH270747 4.614 1.193 4.861 0.0390 -0.1220 -0.1683 38058TIP3 H170748 4.559 1.243 4.921 -0.1067 1.4116 -1.5016 38058TIP3 H270749 4.692 1.247 4.848 0.4233 -0.7935 -0.7442 38059TIP3 OH270750 10.462 8.419 3.399 0.7654 -0.7243 0.3085 38059TIP3 H170751 10.523 8.467 3.342 0.1724 -0.5493 -0.1846 38059TIP3 H270752 10.513 8.345 3.431 0.9108 -1.2188 -1.0077 38060TIP3 OH270753 7.205 7.281 4.512 -0.2235 -0.2987 0.3952 38060TIP3 H170754 7.151 7.323 4.578 0.0552 -0.3971 0.6896 38060TIP3 H270755 7.277 7.241 4.561 -0.8356 -1.7039 0.2056 38061TIP3 OH270756 6.493 4.983 12.151 0.4127 0.5957 -0.7654 38061TIP3 H170757 6.525 4.895 12.133 1.3741 1.0272 -1.2232 38061TIP3 H270758 6.562 5.025 12.201 -0.0322 1.0971 -0.5614 38062TIP3 OH270759 6.200 10.747 4.363 0.3210 -0.5661 -0.5403 38062TIP3 H170760 6.247 10.685 4.308 1.6698 -0.3353 0.3062 38062TIP3 H270761 6.230 10.726 4.452 -0.0379 0.5857 -0.1390 38063TIP3 OH270762 6.824 0.524 0.504 -0.0966 -0.2710 -0.4461 38063TIP3 H170763 6.732 0.543 0.489 0.0704 0.3233 -0.7375 38063TIP3 H270764 6.849 0.468 0.430 -0.1494 -0.1933 -0.5226 38064TIP3 OH270765 2.942 3.260 0.382 -0.8138 0.1322 0.2222 38064TIP3 H170766 2.870 3.201 0.361 -1.5856 0.9951 0.3556 38064TIP3 H270767 2.912 3.346 0.351 0.9255 0.2005 -1.3905 38065TIP3 OH270768 2.200 4.435 12.352 -0.0456 0.3174 0.0449 38065TIP3 H170769 2.182 4.403 12.264 0.8421 -0.5867 0.1663 38065TIP3 H270770 2.158 4.372 12.410 -1.9649 1.7535 0.2950 38066TIP3 OH270771 1.720 2.768 4.298 -0.0898 -0.4969 -0.7159 38066TIP3 H170772 1.661 2.840 4.322 1.7502 0.2736 2.0332 38066TIP3 H270773 1.802 2.811 4.276 0.9684 -1.6764 0.7027 38067TIP3 OH270774 8.565 1.784 1.541 -0.1576 0.2733 -0.2087 38067TIP3 H170775 8.574 1.702 1.493 0.5942 -0.5257 1.2203 38067TIP3 H270776 8.472 1.791 1.560 -0.1677 -0.5247 0.0841 38068TIP3 OH270777 8.046 4.806 3.084 0.0730 -1.0280 0.3762 38068TIP3 H170778 7.951 4.789 3.088 0.0877 -0.9699 1.1946 38068TIP3 H270779 8.054 4.888 3.037 -0.3232 -0.7735 0.7480 38069TIP3 OH270780 10.701 8.947 1.855 0.3533 -0.1130 0.3766 38069TIP3 H170781 10.648 8.869 1.874 1.1662 -0.4901 1.2037 38069TIP3 H270782 10.638 9.018 1.848 -0.5996 -1.0952 -2.1753 38070TIP3 OH270783 4.300 3.374 13.468 -0.1866 0.1108 -0.3181 38070TIP3 H170784 4.361 3.441 13.501 0.7069 -1.3475 1.1350 38070TIP3 H270785 4.250 3.348 13.545 0.7801 -2.2120 -0.4183 38071TIP3 OH270786 7.645 3.389 2.936 0.2113 0.5512 0.0236 38071TIP3 H170787 7.702 3.393 2.859 0.9856 -1.3009 0.4400 38071TIP3 H270788 7.635 3.295 2.953 1.0263 0.8900 2.8755 38072TIP3 OH270789 3.179 3.532 1.655 -0.5516 0.0280 -0.6739 38072TIP3 H170790 3.208 3.615 1.693 -0.7896 -0.3106 0.2688 38072TIP3 H270791 3.098 3.555 1.608 -0.1635 0.4792 -1.1349 38073TIP3 OH270792 0.496 7.735 1.301 -0.1504 0.2845 -0.2823 38073TIP3 H170793 0.534 7.663 1.251 1.1902 -0.4769 1.7330 38073TIP3 H270794 0.571 7.789 1.326 -0.7299 0.4274 1.2399 38074TIP3 OH270795 10.319 4.297 3.296 0.4235 -0.3521 -0.0122 38074TIP3 H170796 10.233 4.265 3.325 0.4677 -0.9403 -0.5108 38074TIP3 H270797 10.367 4.218 3.272 1.3124 -0.0738 0.7935 38075TIP3 OH270798 11.520 5.478 4.052 0.2912 -0.1577 0.7373 38075TIP3 H170799 11.484 5.561 4.084 0.6976 0.2524 0.1582 38075TIP3 H270800 11.444 5.419 4.048 -0.2630 0.5660 -0.0584 38076TIP3 OH270801 9.657 7.844 3.227 0.3633 -0.4479 0.4652 38076TIP3 H170802 9.587 7.906 3.204 0.4027 -0.2263 0.9263 38076TIP3 H270803 9.647 7.772 3.164 -0.6790 -0.7145 0.9150 38077TIP3 OH270804 3.302 9.161 5.148 -0.3667 -0.3415 0.2662 38077TIP3 H170805 3.394 9.166 5.123 -1.0083 -1.1159 -2.5634 38077TIP3 H270806 3.278 9.070 5.132 -1.5362 -0.2671 1.4343 38078TIP3 OH270807 -0.035 10.162 0.232 -0.9563 0.5649 0.2670 38078TIP3 H170808 0.029 10.215 0.184 0.0770 -0.0442 0.9325 38078TIP3 H270809 0.017 10.112 0.294 -2.0206 -0.4749 0.3581 38079TIP3 OH270810 7.702 10.961 3.455 0.1170 0.3692 -0.6935 38079TIP3 H170811 7.701 10.891 3.390 -0.5960 0.6436 -0.9948 38079TIP3 H270812 7.648 11.030 3.416 -0.5659 0.4259 0.3281 38080TIP3 OH270813 8.720 6.151 0.647 0.3130 0.1367 0.3162 38080TIP3 H170814 8.690 6.075 0.597 0.1543 -0.4007 1.2015 38080TIP3 H270815 8.723 6.222 0.583 -1.8355 -0.0357 -0.0704 38081TIP3 OH270816 6.052 2.407 0.882 -0.2250 -0.3689 -0.0873 38081TIP3 H170817 6.034 2.317 0.853 0.0068 0.3240 -2.6489 38081TIP3 H270818 6.015 2.462 0.813 1.1224 1.4481 0.5539 38082TIP3 OH270819 11.056 10.933 3.732 -0.3948 0.0006 -0.2819 38082TIP3 H170820 11.139 10.925 3.779 -0.8147 -0.4230 0.4007 38082TIP3 H270821 11.074 10.996 3.662 0.8225 -0.9553 -0.8622 38083TIP3 OH270822 5.168 7.486 4.102 0.6202 -0.7403 0.0112 38083TIP3 H170823 5.108 7.448 4.167 -0.1839 2.2937 1.2371 38083TIP3 H270824 5.254 7.449 4.125 -0.1400 -2.1714 0.7323 38084TIP3 OH270825 6.856 7.024 0.621 0.0275 -0.5093 -0.1928 38084TIP3 H170826 6.825 7.000 0.708 -0.0288 -2.3066 -0.6712 38084TIP3 H270827 6.781 7.010 0.563 0.5694 -1.0323 -0.7821 38085TIP3 OH270828 2.087 0.208 5.772 0.0452 0.6032 -0.0027 38085TIP3 H170829 2.089 0.292 5.818 -0.4636 1.1870 -0.9958 38085TIP3 H270830 2.119 0.229 5.684 0.5790 -0.3925 -0.0489 38086TIP3 OH270831 9.140 2.919 0.778 -0.0765 -0.3862 0.1001 38086TIP3 H170832 9.185 2.891 0.698 -0.2524 1.1000 -0.5548 38086TIP3 H270833 9.071 2.977 0.747 -1.0316 -0.8810 1.2537 38087TIP3 OH270834 7.199 7.154 12.969 0.1428 0.4595 0.6719 38087TIP3 H170835 7.283 7.188 12.999 1.0338 -0.7688 -0.3508 38087TIP3 H270836 7.190 7.069 13.013 -1.1878 1.1216 1.7580 38088TIP3 OH270837 1.811 5.739 3.322 0.2587 -0.0099 0.1390 38088TIP3 H170838 1.903 5.739 3.296 0.6587 -0.3894 1.4623 38088TIP3 H270839 1.763 5.714 3.243 1.3159 -0.1950 -0.4598 38089TIP3 OH270840 10.149 5.262 13.178 -0.2832 0.1909 0.4066 38089TIP3 H170841 10.146 5.167 13.181 0.6923 0.1355 -0.0044 38089TIP3 H270842 10.101 5.291 13.255 0.6450 -0.6568 1.3210 38090TIP3 OH270843 2.352 2.437 1.328 0.5050 -0.0051 -0.2553 38090TIP3 H170844 2.297 2.360 1.318 -0.6059 0.5151 1.5231 38090TIP3 H270845 2.439 2.408 1.299 0.3688 -2.2399 1.3115 38091TIP3 OH270846 2.584 8.611 0.792 -0.3930 0.3708 0.0481 38091TIP3 H170847 2.672 8.649 0.790 -0.1468 -0.2197 -0.6789 38091TIP3 H270848 2.539 8.658 0.862 0.1790 1.3978 -0.2560 38092TIP3 OH270849 0.385 2.238 13.426 -0.1024 -0.0529 0.4350 38092TIP3 H170850 0.353 2.317 13.384 1.7155 0.5356 0.0481 38092TIP3 H270851 0.468 2.264 13.466 -0.3898 -1.3121 1.9391 38093TIP3 OH270852 7.738 5.768 2.471 0.3714 -0.0307 -0.5032 38093TIP3 H170853 7.759 5.847 2.521 -0.4749 -0.0738 -0.0732 38093TIP3 H270854 7.706 5.802 2.387 -1.1450 0.1469 0.1118 38094TIP3 OH270855 1.044 11.421 1.797 -0.4044 0.1176 -0.3175 38094TIP3 H170856 1.041 11.510 1.831 -1.7128 0.1960 -0.5859 38094TIP3 H270857 1.117 11.421 1.735 -0.2197 0.9250 -0.1062 38095TIP3 OH270858 10.472 7.053 13.253 0.2055 -0.1451 -0.0367 38095TIP3 H170859 10.512 7.087 13.174 1.1940 1.3888 1.0680 38095TIP3 H270860 10.505 7.109 13.323 -0.7843 -1.3245 1.4473 38096TIP3 OH270861 7.216 7.012 2.520 -0.0760 -0.0080 -0.2260 38096TIP3 H170862 7.303 6.988 2.554 -0.6764 -0.1231 1.3112 38096TIP3 H270863 7.203 7.101 2.551 0.2751 0.7353 -2.1151 38097TIP3 OH270864 3.722 10.123 0.969 -0.1094 0.2295 0.4197 38097TIP3 H170865 3.703 10.106 1.061 0.2443 0.3149 0.5096 38097TIP3 H270866 3.646 10.089 0.922 0.1298 -0.6733 0.6717 38098TIP3 OH270867 10.101 9.707 4.384 0.2465 0.5441 0.1000 38098TIP3 H170868 10.053 9.624 4.382 -0.0743 0.7338 -1.6015 38098TIP3 H270869 10.067 9.752 4.461 -1.2215 0.0248 -0.2051 38099TIP3 OH270870 4.888 9.296 3.352 -0.6564 -0.0174 0.3362 38099TIP3 H170871 4.953 9.287 3.282 -1.8287 -1.4282 -0.6262 38099TIP3 H270872 4.858 9.386 3.345 -0.1607 0.0964 -0.4300 38100TIP3 OH270873 7.998 1.901 1.398 0.2723 -0.0883 -0.3353 38100TIP3 H170874 8.039 1.931 1.480 -0.1945 -2.3297 0.7888 38100TIP3 H270875 8.000 1.978 1.341 0.6023 1.5662 1.7805 38101TIP3 OH270876 7.332 3.468 3.288 0.1858 -0.6340 -0.4860 38101TIP3 H170877 7.309 3.377 3.304 3.7858 -1.3738 1.3317 38101TIP3 H270878 7.293 3.516 3.361 -0.0833 -0.9910 -0.3951 38102TIP3 OH270879 7.367 11.402 11.148 -0.3116 -0.0036 0.1519 38102TIP3 H170880 7.392 11.481 11.099 0.0144 -1.1065 -1.5366 38102TIP3 H270881 7.282 11.378 11.112 -0.0649 -0.8375 0.1170 38103TIP3 OH270882 5.623 2.142 0.297 -0.4058 -0.4428 0.0880 38103TIP3 H170883 5.629 2.218 0.239 2.0804 -1.5551 -1.2784 38103TIP3 H270884 5.538 2.102 0.276 -1.0419 1.0568 -0.3019 38104TIP3 OH270885 2.186 9.326 2.855 0.3281 -0.1589 -0.2502 38104TIP3 H170886 2.237 9.393 2.901 1.5444 -0.3883 -1.2084 38104TIP3 H270887 2.104 9.370 2.833 -1.0821 -0.5100 3.5044 38105TIP3 OH270888 7.621 2.293 4.248 0.1378 -0.0306 -0.2872 38105TIP3 H170889 7.700 2.246 4.272 2.5918 2.7825 -2.1677 38105TIP3 H270890 7.604 2.351 4.322 -1.3134 -1.7890 0.8576 38106TIP3 OH270891 0.274 0.316 4.458 -0.4419 -0.5806 0.1017 38106TIP3 H170892 0.289 0.275 4.543 -1.8348 -2.0145 -0.2904 38106TIP3 H270893 0.281 0.244 4.395 -2.2282 -0.1413 -0.6875 38107TIP3 OH270894 9.999 3.573 10.734 -0.2885 0.1744 -0.9923 38107TIP3 H170895 10.079 3.562 10.682 0.7697 -1.5581 0.8724 38107TIP3 H270896 10.007 3.509 10.804 -1.4342 2.6243 1.5860 38108TIP3 OH270897 3.086 8.948 2.770 -0.3185 0.0128 -0.0753 38108TIP3 H170898 3.075 8.853 2.762 1.5132 -0.1913 -0.4304 38108TIP3 H270899 3.169 8.966 2.727 -0.4536 1.7428 0.3465 38109TIP3 OH270900 7.117 2.568 1.560 -0.0579 -0.0235 0.7453 38109TIP3 H170901 7.137 2.482 1.524 1.8033 -0.9400 3.6416 38109TIP3 H270902 7.144 2.630 1.492 1.0772 -1.6555 -0.3605 38110TIP3 OH270903 3.682 9.548 1.460 0.0630 -0.5377 -0.3344 38110TIP3 H170904 3.764 9.529 1.415 0.0433 -1.5392 0.0292 38110TIP3 H270905 3.707 9.606 1.532 0.1081 0.9765 -1.5151 38111TIP3 OH270906 8.276 8.341 3.191 0.8268 0.4579 0.2932 38111TIP3 H170907 8.201 8.346 3.251 -0.5060 -0.7874 -1.1663 38111TIP3 H270908 8.294 8.433 3.168 0.6838 0.8722 1.7353 38112TIP3 OH270909 4.793 0.933 1.629 0.4090 -0.1955 0.4374 38112TIP3 H170910 4.782 0.987 1.552 -0.5794 0.2656 0.8845 38112TIP3 H270911 4.722 0.869 1.624 0.3348 -0.1615 0.9550 38113TIP3 OH270912 7.520 5.486 1.216 -0.2216 0.5445 0.3950 38113TIP3 H170913 7.554 5.571 1.243 -1.2235 1.3347 -0.7156 38113TIP3 H270914 7.514 5.492 1.121 0.8668 -1.2451 0.1842 38114TIP3 OH270915 11.465 11.563 4.406 -1.0838 -0.1402 -0.2094 38114TIP3 H170916 11.541 11.609 4.443 -1.4445 0.1215 0.2294 38114TIP3 H270917 11.395 11.629 4.408 -1.4092 -0.4826 -0.2886 38115TIP3 OH270918 3.749 6.344 2.634 -0.3152 0.0870 -0.0362 38115TIP3 H170919 3.837 6.379 2.630 1.4972 -3.7881 0.5712 38115TIP3 H270920 3.741 6.289 2.556 -2.2023 0.3226 -0.0559 38116TIP3 OH270921 4.091 1.794 4.317 -0.2228 -0.2936 -0.8657 38116TIP3 H170922 4.114 1.748 4.237 -0.2948 -0.9950 -0.4917 38116TIP3 H270923 3.997 1.810 4.310 -0.2030 -0.2340 -0.9857 38117TIP3 OH270924 8.757 10.733 1.863 0.7395 0.0239 0.1797 38117TIP3 H170925 8.787 10.660 1.809 -1.8100 -0.3486 -0.8271 38117TIP3 H270926 8.800 10.810 1.825 0.1418 -0.4270 -1.4479 38118TIP3 OH270927 7.080 3.133 3.840 0.5923 0.3920 -0.1544 38118TIP3 H170928 7.062 3.220 3.877 -0.1423 0.4902 -0.7135 38118TIP3 H270929 7.027 3.130 3.761 0.2578 -0.7534 0.1055 38119TIP3 OH270930 10.284 7.149 1.749 -0.0750 1.0120 0.3274 38119TIP3 H170931 10.232 7.093 1.692 0.4278 1.0337 -0.1654 38119TIP3 H270932 10.263 7.120 1.837 -0.3766 0.5452 0.1069 38120TIP3 OH270933 10.820 2.900 10.465 0.2754 -0.4640 -0.1353 38120TIP3 H170934 10.851 2.816 10.431 0.2560 -0.0660 -1.1671 38120TIP3 H270935 10.726 2.888 10.477 0.1872 -0.4246 -0.7864 38121TIP3 OH270936 4.804 3.380 10.934 0.6502 0.1995 -0.3730 38121TIP3 H170937 4.852 3.308 10.976 0.0643 0.6086 1.0633 38121TIP3 H270938 4.750 3.337 10.868 -1.7653 -1.1453 2.2546 38122TIP3 OH270939 2.553 0.919 4.443 0.5054 -0.0720 -0.1252 38122TIP3 H170940 2.477 0.876 4.483 0.5581 -1.2975 -1.2643 38122TIP3 H270941 2.571 0.867 4.364 1.8951 0.8122 -0.4253 38123TIP3 OH270942 7.461 10.860 1.933 0.5113 0.2409 0.4694 38123TIP3 H170943 7.439 10.825 2.019 2.5905 0.3550 1.0942 38123TIP3 H270944 7.401 10.816 1.873 -1.2379 0.4462 1.9858 38124TIP3 OH270945 3.030 6.616 3.968 0.3572 -0.9610 0.0434 38124TIP3 H170946 3.045 6.661 4.052 0.6976 0.6943 -0.8620 38124TIP3 H270947 2.935 6.607 3.962 0.0609 1.8844 -0.8162 38125TIP3 OH270948 3.821 4.153 4.165 -0.2340 -0.2943 -0.4264 38125TIP3 H170949 3.810 4.221 4.099 -0.5337 -1.2410 -1.3843 38125TIP3 H270950 3.764 4.179 4.238 0.1714 0.8100 -0.4881 38126TIP3 OH270951 2.911 0.489 4.405 0.3604 -0.2091 0.2870 38126TIP3 H170952 2.919 0.441 4.487 -1.7621 -3.3119 -1.1000 38126TIP3 H270953 2.982 0.455 4.350 -0.1532 -0.5683 -0.1692 38127TIP3 OH270954 9.212 1.998 2.553 0.1759 -0.3366 -0.9468 38127TIP3 H170955 9.167 1.990 2.469 0.4906 -0.3132 -1.1191 38127TIP3 H270956 9.149 1.966 2.617 -1.2280 2.3298 -0.8329 38128TIP3 OH270957 6.427 3.207 2.388 0.3814 -0.4389 0.0032 38128TIP3 H170958 6.402 3.271 2.455 0.4290 -0.5605 0.1391 38128TIP3 H270959 6.429 3.257 2.307 -0.0819 -0.3766 0.0241 38129TIP3 OH270960 11.175 1.661 3.605 0.0966 -0.0532 -0.2186 38129TIP3 H170961 11.151 1.584 3.553 1.6294 -0.9393 0.3125 38129TIP3 H270962 11.104 1.670 3.668 -0.3084 -0.7779 -0.5516 38130TIP3 OH270963 10.622 7.789 2.150 0.0882 0.2184 0.2506 38130TIP3 H170964 10.567 7.744 2.086 0.6483 0.0768 -0.1454 38130TIP3 H270965 10.687 7.835 2.097 -0.8993 2.1075 0.6211 38131TIP3 OH270966 5.854 5.496 3.621 -0.6351 0.0759 0.7023 38131TIP3 H170967 5.762 5.523 3.613 -1.1515 -1.6947 0.3785 38131TIP3 H270968 5.872 5.448 3.541 0.5128 0.1912 0.8757 38132TIP3 OH270969 11.171 3.426 2.167 -0.2049 -0.3404 -0.4520 38132TIP3 H170970 11.079 3.414 2.142 -1.1708 1.1806 1.9712 38132TIP3 H270971 11.215 3.348 2.135 -2.4735 -1.4462 -1.1000 38133TIP3 OH270972 6.959 1.988 11.706 -0.1507 0.3265 -0.3636 38133TIP3 H170973 7.042 2.035 11.712 0.7495 -1.3622 1.6427 38133TIP3 H270974 6.984 1.896 11.696 -1.8407 0.0248 -2.9726 38134TIP3 OH270975 10.094 1.602 12.955 -0.2038 -0.0044 -0.1503 38134TIP3 H170976 10.057 1.590 12.868 0.0133 1.4059 -0.4589 38134TIP3 H270977 10.027 1.569 13.014 -1.1745 0.7594 -0.7875 38135TIP3 OH270978 10.424 8.354 0.586 -0.1189 0.4610 -0.0664 38135TIP3 H170979 10.413 8.438 0.541 1.5938 1.3427 1.0310 38135TIP3 H270980 10.489 8.307 0.534 -1.8058 -0.6417 -1.2319 38136TIP3 OH270981 3.544 0.694 0.207 0.0160 -0.1963 0.2076 38136TIP3 H170982 3.573 0.746 0.282 -1.1849 -0.1491 0.6628 38136TIP3 H270983 3.546 0.604 0.238 1.5716 -0.4000 -0.4079 38137TIP3 OH270984 4.527 1.146 4.395 -0.3387 0.3550 -0.0088 38137TIP3 H170985 4.437 1.177 4.390 -1.4823 -2.7560 -0.8683 38137TIP3 H270986 4.533 1.102 4.480 -0.4830 -1.5883 -0.9446 38138TIP3 OH270987 0.782 4.735 10.325 -0.6547 -0.0159 0.4336 38138TIP3 H170988 0.763 4.660 10.382 -0.1766 0.4643 1.2454 38138TIP3 H270989 0.783 4.810 10.384 1.3613 0.3117 0.0584 38139TIP3 OH270990 7.031 7.337 4.700 0.0880 0.2748 0.1417 38139TIP3 H170991 6.985 7.388 4.766 -2.0743 1.3947 -2.0611 38139TIP3 H270992 6.981 7.255 4.693 1.7618 -0.9572 1.5115 38140TIP3 OH270993 8.168 1.992 11.140 -0.4967 -0.5478 0.0549 38140TIP3 H170994 8.199 2.068 11.190 -1.0882 0.1786 -0.6579 38140TIP3 H270995 8.201 2.007 11.051 -2.6240 0.1383 -0.6902 38141TIP3 OH270996 9.270 8.896 0.758 -0.6430 -0.6287 -0.1384 38141TIP3 H170997 9.273 8.930 0.668 -1.5320 -1.4966 -0.5160 38141TIP3 H270998 9.348 8.842 0.766 1.2803 2.0788 0.7588 38142TIP3 OH270999 2.650 11.224 0.836 0.9249 0.1674 -0.1676 38142TIP3 H171000 2.722 11.205 0.895 0.5085 0.4114 0.4316 38142TIP3 H271001 2.669 11.173 0.757 1.4571 -0.2088 0.1999 38143TIP3 OH271002 7.883 2.215 4.619 0.3447 0.3998 -0.3974 38143TIP3 H171003 7.906 2.127 4.650 0.3653 0.8288 0.8829 38143TIP3 H271004 7.882 2.208 4.524 -0.4370 -1.1776 -0.3032 38144TIP3 OH271005 6.354 7.876 2.687 -0.2401 -0.0537 -0.3934 38144TIP3 H171006 6.379 7.889 2.596 1.0871 -1.1871 -0.2275 38144TIP3 H271007 6.286 7.809 2.685 0.2268 -0.5330 -0.5280 38145TIP3 OH271008 10.206 5.162 4.871 -0.2772 -0.1503 0.6159 38145TIP3 H171009 10.291 5.144 4.912 -0.2174 -0.8958 0.1817 38145TIP3 H271010 10.171 5.075 4.850 -1.3675 0.1183 1.2216 38146TIP3 OH271011 3.880 10.639 2.826 -0.3979 0.2626 -0.8233 38146TIP3 H171012 3.822 10.701 2.781 -0.4991 0.7820 0.0090 38146TIP3 H271013 3.821 10.576 2.867 -0.3292 0.1276 -0.9319 38147TIP3 OH271014 0.932 1.192 3.757 -1.1177 -0.4233 -0.8459 38147TIP3 H171015 0.895 1.144 3.831 -2.0148 1.2684 -0.1418 38147TIP3 H271016 0.858 1.236 3.717 -0.4400 -0.2771 -1.9716 38148TIP3 OH271017 3.999 0.081 13.251 0.5162 -0.3359 0.5095 38148TIP3 H171018 3.905 0.064 13.251 0.4389 0.0697 0.1127 38148TIP3 H271019 4.013 0.137 13.175 1.1510 -0.7792 0.2896 38149TIP3 OH271020 6.899 1.852 0.432 -0.4667 0.2404 -0.0079 38149TIP3 H171021 6.992 1.848 0.454 -0.2546 1.1054 -0.7216 38149TIP3 H271022 6.867 1.929 0.478 -0.9689 -0.3641 0.6826 38150TIP3 OH271023 2.595 10.834 2.799 0.5084 -0.2294 -0.4368 38150TIP3 H171024 2.501 10.833 2.784 0.6424 1.2526 -1.6129 38150TIP3 H271025 2.612 10.756 2.852 -1.1999 -1.2303 -1.2809 38151TIP3 OH271026 6.660 4.995 4.175 0.6334 0.1191 -0.0234 38151TIP3 H171027 6.592 5.012 4.240 0.5583 1.1805 -0.3638 38151TIP3 H271028 6.733 5.050 4.202 1.1523 -0.5688 0.0003 38152TIP3 OH271029 8.496 6.971 4.893 -0.0190 0.8310 0.2869 38152TIP3 H171030 8.405 6.998 4.884 -0.2457 -0.1537 -0.4749 38152TIP3 H271031 8.514 6.980 4.986 -1.2153 0.0362 0.6172 38153TIP3 OH271032 10.030 5.599 3.783 -0.2352 0.1876 -0.4484 38153TIP3 H171033 10.102 5.661 3.772 -0.6009 0.7444 0.2578 38153TIP3 H271034 9.993 5.590 3.695 0.1506 0.5665 -0.6542 38154TIP3 OH271035 0.596 6.521 3.537 0.1041 0.2328 -0.6224 38154TIP3 H171036 0.544 6.441 3.543 1.4932 -0.8339 -1.7555 38154TIP3 H271037 0.677 6.500 3.584 0.0883 1.3497 -0.0690 38155TIP3 OH271038 9.350 11.062 1.379 0.1029 -0.0769 0.1528 38155TIP3 H171039 9.396 10.985 1.344 -1.4511 -1.3925 0.9220 38155TIP3 H271040 9.396 11.082 1.460 0.6830 0.0063 -0.1836 38156TIP3 OH271041 10.168 10.950 0.011 -0.0984 -0.1405 0.0402 38156TIP3 H171042 10.208 10.927 0.095 0.9159 -1.2421 -0.7027 38156TIP3 H271043 10.195 11.040 -0.004 -1.2178 0.4566 1.3947 38157TIP3 OH271044 6.099 3.765 4.749 -0.2309 -0.1851 -0.1915 38157TIP3 H171045 6.172 3.739 4.806 0.7571 -0.2442 -1.4445 38157TIP3 H271046 6.138 3.823 4.685 -1.3154 -0.1423 -0.8395 38158TIP3 OH271047 8.034 1.677 3.884 -0.2370 0.1658 0.0301 38158TIP3 H171048 8.109 1.728 3.913 -1.3122 1.6372 0.3433 38158TIP3 H271049 8.072 1.597 3.848 1.6092 1.6883 -1.6491 38159TIP3 OH271050 5.940 8.946 1.390 -0.0933 -0.1823 0.2992 38159TIP3 H171051 6.008 8.894 1.433 -0.8659 -1.1855 0.3468 38159TIP3 H271052 5.876 8.882 1.359 0.7068 0.4235 -2.9652 38160TIP3 OH271053 0.898 4.138 2.589 0.2330 -0.0979 -0.4209 38160TIP3 H171054 0.905 4.230 2.562 1.6755 -0.4582 -1.4057 38160TIP3 H271055 0.821 4.136 2.646 0.0271 1.6716 -0.5585 38161TIP3 OH271056 1.791 11.078 13.025 0.5240 -0.2939 0.2196 38161TIP3 H171057 1.764 11.151 12.970 0.1999 -0.8620 -0.3930 38161TIP3 H271058 1.841 11.118 13.096 2.9904 0.3095 -1.7079 38162TIP3 OH271059 10.373 2.975 0.405 -0.1266 0.3207 -0.0274 38162TIP3 H171060 10.430 3.051 0.399 -2.0653 1.7843 -1.4241 38162TIP3 H271061 10.304 2.991 0.340 -1.5136 -1.8556 0.7646 38163TIP3 OH271062 0.232 8.423 1.145 0.1080 0.4323 -0.2455 38163TIP3 H171063 0.164 8.490 1.139 0.2957 0.5103 -2.1077 38163TIP3 H271064 0.209 8.359 1.078 1.3098 -0.0645 -0.2146 38164TIP3 OH271065 7.679 4.400 1.279 0.6261 0.3008 0.4032 38164TIP3 H171066 7.707 4.309 1.285 -1.2752 -0.3962 -0.4788 38164TIP3 H271067 7.737 4.447 1.338 0.6079 -1.7438 2.1604 38165TIP3 OH271068 10.864 11.095 9.292 -0.0019 -0.4077 0.0030 38165TIP3 H171069 10.819 11.015 9.265 2.0662 -1.0494 -1.7568 38165TIP3 H271070 10.850 11.156 9.219 -0.8799 0.6054 0.9738 38166TIP3 OH271071 3.284 3.027 3.084 -0.2869 -0.2647 -0.0171 38166TIP3 H171072 3.267 3.001 2.994 -1.9845 1.1396 -0.1588 38166TIP3 H271073 3.370 3.070 3.082 0.1787 -1.1959 -0.7197 38167TIP3 OH271074 4.623 2.144 2.658 -0.4515 -0.0956 0.0315 38167TIP3 H171075 4.672 2.226 2.648 0.0987 -0.4437 -0.1755 38167TIP3 H271076 4.562 2.161 2.729 -1.1003 0.8497 -0.7310 38168TIP3 OH271077 5.264 4.488 4.079 0.3037 -0.1653 0.0933 38168TIP3 H171078 5.275 4.442 4.162 -4.1668 2.2515 2.4368 38168TIP3 H271079 5.313 4.570 4.089 0.3047 -0.1639 0.0764 38169TIP3 OH271080 0.248 2.658 3.985 0.5652 -0.0950 -0.3283 38169TIP3 H171081 0.320 2.658 4.048 0.0959 -0.6552 0.2326 38169TIP3 H271082 0.211 2.569 3.992 0.7884 -0.3221 -1.7282 38170TIP3 OH271083 0.562 1.540 2.990 -0.4261 -0.4334 0.5337 38170TIP3 H171084 0.646 1.574 2.962 0.3155 -2.8194 -0.4443 38170TIP3 H271085 0.501 1.613 2.979 1.1813 0.8260 -0.4445 38171TIP3 OH271086 0.220 4.444 0.233 0.0613 -0.5123 -0.5119 38171TIP3 H171087 0.199 4.408 0.147 2.0073 -3.5460 0.1077 38171TIP3 H271088 0.237 4.367 0.287 -0.7250 1.2721 2.5523 38172TIP3 OH271089 1.440 5.496 2.020 -0.3474 -0.4387 -0.0520 38172TIP3 H171090 1.516 5.517 1.966 -0.5150 0.8256 0.1656 38172TIP3 H271091 1.452 5.549 2.099 -0.9171 -1.0428 0.4481 38173TIP3 OH271092 4.731 0.816 2.207 -0.0186 0.1572 0.4645 38173TIP3 H171093 4.654 0.846 2.255 0.9483 0.6379 1.7781 38173TIP3 H271094 4.710 0.726 2.184 -1.0979 0.3728 0.5183 38174TIP3 OH271095 8.495 6.650 2.444 0.8370 0.2883 0.3496 38174TIP3 H171096 8.564 6.583 2.452 1.4525 1.0503 1.8203 38174TIP3 H271097 8.531 6.726 2.489 1.0386 2.3789 -3.0060 38175TIP3 OH271098 9.969 11.071 3.351 -0.0825 -0.7019 -0.7870 38175TIP3 H171099 10.045 11.127 3.367 -0.8050 0.0481 0.1147 38175TIP3 H271100 10.005 10.996 3.303 0.9247 0.4511 -1.9096 38176TIP3 OH271101 8.167 8.796 2.060 0.2941 0.1111 0.1421 38176TIP3 H171102 8.215 8.714 2.055 -1.7206 -1.0727 -0.7410 38176TIP3 H271103 8.225 8.860 2.017 2.0526 -0.7088 1.1751 38177TIP3 OH271104 10.256 2.857 1.143 0.7651 -0.4317 -0.2962 38177TIP3 H171105 10.303 2.900 1.214 1.9136 0.8327 -1.7406 38177TIP3 H271106 10.164 2.876 1.160 0.8663 -1.4863 1.6584 38178TIP3 OH271107 2.321 10.872 10.192 -0.2294 -0.7088 -0.1737 38178TIP3 H171108 2.396 10.888 10.249 -0.0198 -0.7676 -0.4342 38178TIP3 H271109 2.248 10.917 10.236 0.2372 0.5102 -0.6085 38179TIP3 OH271110 9.143 4.376 2.500 0.1125 -0.0285 -0.6161 38179TIP3 H171111 9.172 4.419 2.580 -2.5536 1.1754 -0.1636 38179TIP3 H271112 9.138 4.446 2.435 0.0374 -0.5433 -1.1778 38180TIP3 OH271113 10.541 4.133 4.200 -0.2770 -0.4154 0.1038 38180TIP3 H171114 10.473 4.161 4.138 -0.1486 -0.9218 -0.2769 38180TIP3 H271115 10.617 4.113 4.145 0.7434 1.6694 0.6464 38181TIP3 OH271116 9.589 1.344 12.538 0.4873 0.3427 -0.0492 38181TIP3 H171117 9.502 1.311 12.519 1.0315 -1.5696 0.5393 38181TIP3 H271118 9.578 1.401 12.614 -0.0220 -1.5035 1.3364 38182TIP3 OH271119 1.840 2.507 3.528 -0.4634 0.1498 0.1910 38182TIP3 H171120 1.868 2.512 3.437 2.1460 1.2904 0.9771 38182TIP3 H271121 1.758 2.557 3.530 -0.5520 0.1453 -1.4887 38183TIP3 OH271122 10.999 5.130 0.542 -0.0726 0.1986 0.2135 38183TIP3 H171123 10.988 5.197 0.474 0.3004 0.4938 0.4404 38183TIP3 H271124 10.991 5.047 0.495 -1.0861 0.4012 0.0211 38184TIP3 OH271125 9.783 2.379 10.034 0.1347 -0.0148 -0.6772 38184TIP3 H171126 9.816 2.387 10.123 -3.0739 2.0390 0.4867 38184TIP3 H271127 9.810 2.460 9.991 -1.8234 0.9232 -0.2147 38185TIP3 OH271128 7.439 7.813 0.997 -0.7135 0.8904 0.4860 38185TIP3 H171129 7.526 7.778 1.015 -0.7828 -0.0206 -0.7883 38185TIP3 H271130 7.447 7.855 0.911 -1.5671 0.6812 0.2956 38186TIP3 OH271131 6.777 4.197 1.280 0.1099 0.4803 -0.2446 38186TIP3 H171132 6.716 4.269 1.295 0.2711 0.4408 0.6671 38186TIP3 H271133 6.863 4.235 1.298 0.2073 0.0985 0.1046 38187TIP3 OH271134 9.989 9.231 2.255 0.4072 -0.0030 -0.1551 38187TIP3 H171135 10.011 9.302 2.195 0.3386 -1.2184 -1.6641 38187TIP3 H271136 9.948 9.164 2.200 1.0159 -1.4832 1.1183 38188TIP3 OH271137 4.952 1.323 0.912 0.0487 -0.2093 -0.2456 38188TIP3 H171138 4.924 1.388 0.976 -1.2023 -0.3542 -0.6284 38188TIP3 H271139 4.948 1.240 0.959 -0.2747 -0.2431 -0.3321 38189TIP3 OH271140 7.928 3.947 9.699 -0.0419 0.5155 -0.0941 38189TIP3 H171141 7.873 3.868 9.706 0.8093 -0.1731 -1.0003 38189TIP3 H271142 7.915 3.991 9.783 2.0669 -2.3305 1.9145 38190TIP3 OH271143 9.422 3.252 1.443 0.0261 0.6478 0.2100 38190TIP3 H171144 9.412 3.342 1.475 -0.2029 0.8166 -0.3239 38190TIP3 H271145 9.397 3.257 1.351 1.4655 0.3246 -0.2141 38191TIP3 OH271146 6.914 3.148 2.694 0.4995 0.2857 0.3418 38191TIP3 H171147 6.882 3.193 2.772 1.7392 1.0673 0.4351 38191TIP3 H271148 6.940 3.062 2.725 -1.8906 -0.5569 0.1636 38192TIP3 OH271149 11.319 6.245 4.869 0.1788 -0.2997 -0.4517 38192TIP3 H171150 11.336 6.151 4.867 0.9077 -0.1684 -0.7460 38192TIP3 H271151 11.268 6.258 4.949 -0.3122 -1.0018 -0.6374 38193TIP3 OH271152 10.202 7.521 12.232 -0.2420 0.0796 0.5019 38193TIP3 H171153 10.217 7.583 12.303 1.0582 0.7001 -0.2839 38193TIP3 H271154 10.262 7.449 12.249 -1.0608 -0.5310 0.8818 38194TIP3 OH271155 9.603 3.285 5.297 0.9672 0.0199 -0.3017 38194TIP3 H171156 9.519 3.243 5.278 0.9681 0.2624 -0.8276 38194TIP3 H271157 9.594 3.374 5.263 1.2960 0.1699 0.0028 38195TIP3 OH271158 4.587 8.483 1.256 0.5392 -0.1133 -0.0472 38195TIP3 H171159 4.572 8.389 1.262 2.2275 -0.6970 -3.0679 38195TIP3 H271160 4.672 8.497 1.299 1.2217 -0.3194 -1.3064 38196TIP3 OH271161 1.509 6.577 1.797 0.9932 -0.1126 0.0535 38196TIP3 H171162 1.549 6.660 1.768 -2.5705 1.8729 0.2078 38196TIP3 H271163 1.528 6.572 1.891 1.9097 0.0986 -0.1158 38197TIP3 OH271164 0.782 7.379 2.449 -0.1086 0.6797 -0.2575 38197TIP3 H171165 0.756 7.344 2.534 -1.3499 -1.8717 -1.5954 38197TIP3 H271166 0.878 7.373 2.449 -0.0538 1.0498 1.0295 38198TIP3 OH271167 2.437 3.294 13.306 0.0202 -0.3683 -0.5085 38198TIP3 H171168 2.414 3.213 13.260 0.8371 0.4289 -2.4019 38198TIP3 H271169 2.532 3.291 13.314 0.1230 0.6744 -1.1661 38199TIP3 OH271170 0.306 4.884 2.489 0.2127 0.0598 -0.1767 38199TIP3 H171171 0.298 4.790 2.470 -0.9666 0.3237 -1.0886 38199TIP3 H271172 0.398 4.896 2.511 0.2147 -1.4557 0.7651 38200TIP3 OH271173 8.785 9.313 3.272 0.1900 -0.1313 0.3229 38200TIP3 H171174 8.740 9.266 3.202 0.6627 -0.8332 0.4858 38200TIP3 H271175 8.715 9.350 3.325 -0.2126 -1.2333 0.5867 38201TIP3 OH271176 9.662 3.202 13.017 -0.2021 0.0546 0.3045 38201TIP3 H171177 9.649 3.233 12.928 -1.4060 -0.2985 0.3342 38201TIP3 H271178 9.729 3.259 13.053 -1.9798 2.3635 0.2163 38202TIP3 OH271179 3.686 3.197 1.585 0.1695 0.7458 0.2075 38202TIP3 H171180 3.604 3.198 1.535 0.2028 0.2125 0.1371 38202TIP3 H271181 3.674 3.265 1.652 -0.0863 1.0922 -0.1864 38203TIP3 OH271182 5.750 6.380 3.489 -0.2452 0.6515 -0.0769 38203TIP3 H171183 5.776 6.410 3.401 -1.1570 1.7874 0.0155 38203TIP3 H271184 5.715 6.458 3.531 -0.4912 -0.0501 1.0531 38204TIP3 OH271185 4.638 3.771 3.598 -0.4072 0.4308 0.3803 38204TIP3 H171186 4.634 3.675 3.596 -0.4672 0.4311 0.4963 38204TIP3 H271187 4.708 3.791 3.660 0.3165 0.4469 -0.4353 38205TIP3 OH271188 2.889 1.517 12.010 -0.1361 -0.7302 -0.1407 38205TIP3 H171189 2.827 1.583 11.979 -0.0471 -0.3594 0.4624 38205TIP3 H271190 2.862 1.436 11.966 -1.5146 -0.7478 0.6876 38206TIP3 OH271191 11.423 6.285 2.702 0.5854 -0.0884 0.2074 38206TIP3 H171192 11.361 6.287 2.774 0.4505 -0.3594 0.1025 38206TIP3 H271193 11.494 6.228 2.733 0.2829 -0.6225 -0.0643 38207TIP3 OH271194 3.965 0.627 1.518 0.2517 0.0100 0.4779 38207TIP3 H171195 3.884 0.608 1.470 0.1038 1.4580 0.0808 38207TIP3 H271196 3.947 0.597 1.607 -1.4412 1.8458 0.8432 38208TIP3 OH271197 10.982 3.801 3.314 0.0852 -0.5215 0.0919 38208TIP3 H171198 11.019 3.851 3.387 -1.9455 -0.0482 0.8592 38208TIP3 H271199 10.989 3.859 3.239 -0.4616 0.1601 0.5565 38209TIP3 OH271200 3.658 10.663 4.349 -0.1671 -0.8301 -0.3089 38209TIP3 H171201 3.564 10.648 4.356 -0.2079 -0.8089 -0.7658 38209TIP3 H271202 3.677 10.652 4.255 -0.0805 1.3145 -0.5887 38210TIP3 OH271203 10.712 3.089 9.300 0.1122 -0.0877 0.0229 38210TIP3 H171204 10.805 3.068 9.314 0.0050 -0.0189 0.8346 38210TIP3 H271205 10.666 3.037 9.365 -0.4181 -0.0179 -0.2925 38211TIP3 OH271206 8.687 7.017 1.723 -0.1459 -0.4357 0.3121 38211TIP3 H171207 8.727 7.104 1.725 0.6125 -0.7747 1.0134 38211TIP3 H271208 8.683 6.994 1.631 -0.1298 0.2479 0.1376 38212TIP3 OH271209 2.030 3.852 1.516 -0.4300 -0.1902 0.0060 38212TIP3 H171210 2.115 3.878 1.553 0.3449 -1.6110 -0.7215 38212TIP3 H271211 1.995 3.788 1.578 0.8686 -2.5736 -1.5785 38213TIP3 OH271212 2.316 4.831 13.448 -0.0975 -0.0209 -0.4692 38213TIP3 H171213 2.316 4.749 13.398 0.2354 -0.0961 -0.3529 38213TIP3 H271214 2.256 4.816 13.520 -0.2992 -0.0412 -0.6416 38214TIP3 OH271215 2.316 0.941 2.446 0.0808 1.0536 -0.4400 38214TIP3 H171216 2.350 1.028 2.426 -0.4107 1.3241 -0.0896 38214TIP3 H271217 2.308 0.898 2.361 1.2529 0.9961 -0.5432 38215TIP3 OH271218 0.463 2.320 2.373 0.5596 0.1101 -0.2185 38215TIP3 H171219 0.519 2.243 2.387 0.1244 -0.7283 -2.6766 38215TIP3 H271220 0.499 2.386 2.432 3.0104 -0.9693 -0.3732 38216TIP3 OH271221 11.272 9.424 2.874 -0.2008 -0.4290 -0.2170 38216TIP3 H171222 11.267 9.348 2.815 -0.1751 -1.2241 0.7864 38216TIP3 H271223 11.365 9.434 2.892 -0.2351 -0.4084 -0.0484 38217TIP3 OH271224 11.319 1.818 2.756 0.0048 0.3501 -0.1204 38217TIP3 H171225 11.331 1.744 2.816 2.2610 -0.3558 -1.3616 38217TIP3 H271226 11.312 1.778 2.669 1.1166 1.5745 -0.7954 38218TIP3 OH271227 10.884 11.091 4.096 0.1216 -0.4680 -0.0273 38218TIP3 H171228 10.935 11.149 4.039 -1.5849 0.9268 -0.2295 38218TIP3 H271229 10.804 11.074 4.047 -0.5869 -0.7625 1.2042 38219TIP3 OH271230 11.215 5.477 4.663 -0.1266 0.1156 0.2053 38219TIP3 H171231 11.249 5.393 4.631 -1.0957 -1.1988 2.3536 38219TIP3 H271232 11.140 5.496 4.608 -0.0820 -0.6017 -0.1116 38220TIP3 OH271233 9.317 0.534 3.859 -0.0289 -0.0490 -0.2467 38220TIP3 H171234 9.395 0.563 3.905 -0.8400 1.1753 0.3999 38220TIP3 H271235 9.331 0.440 3.845 1.0859 -0.0523 0.7719 38221TIP3 OH271236 10.587 7.463 13.437 -0.2624 0.4433 0.4839 38221TIP3 H171237 10.623 7.374 13.434 -0.9688 0.1560 0.4166 38221TIP3 H271238 10.663 7.518 13.456 0.1490 -0.1951 0.7479 38222TIP3 OH271239 5.272 9.308 10.007 0.0349 -0.2278 0.0146 38222TIP3 H171240 5.296 9.342 9.921 0.1587 0.6007 0.3690 38222TIP3 H271241 5.355 9.283 10.047 0.0758 0.2809 0.2586 38223TIP3 OH271242 1.386 9.553 13.514 -0.0706 -0.1820 0.1582 38223TIP3 H171243 1.322 9.580 13.449 -0.3713 0.8470 0.8544 38223TIP3 H271244 1.335 9.538 13.594 0.5174 0.3997 0.6567 38224TIP3 OH271245 7.115 8.294 10.952 0.8785 0.0990 -0.6570 38224TIP3 H171246 7.047 8.234 10.982 -1.3669 1.4870 -2.5449 38224TIP3 H271247 7.091 8.378 10.991 1.7210 0.5466 -1.0675 38225TIP3 OH271248 9.966 3.891 12.200 0.1284 0.3166 0.5316 38225TIP3 H171249 9.981 3.841 12.280 1.5126 1.4410 1.0179 38225TIP3 H271250 9.881 3.934 12.214 -1.3204 -2.1692 -0.0971 38226TIP3 OH271251 1.809 9.264 4.505 -0.3156 -0.0715 -0.5980 38226TIP3 H171252 1.838 9.353 4.526 1.3489 -0.6363 -0.3879 38226TIP3 H271253 1.805 9.219 4.589 -0.4472 -0.4136 -0.7863 38227TIP3 OH271254 7.240 9.093 1.653 0.4741 -0.2941 0.0554 38227TIP3 H171255 7.189 9.150 1.711 1.5293 1.1612 -0.3982 38227TIP3 H271256 7.330 9.123 1.662 0.9525 -1.3912 -0.8047 38228TIP3 OH271257 11.635 10.727 1.773 -0.1188 -0.1153 0.5672 38228TIP3 H171258 11.553 10.688 1.802 0.3769 -2.5957 -1.0421 38228TIP3 H271259 11.619 10.750 1.681 0.4240 1.1554 0.7722 38229TIP3 OH271260 2.993 7.409 1.128 0.0896 0.0828 -0.6393 38229TIP3 H171261 3.078 7.423 1.169 -0.2039 1.3858 -0.4347 38229TIP3 H271262 2.934 7.391 1.201 0.0297 0.0110 -0.7049 38230TIP3 OH271263 5.217 10.726 11.196 -0.4167 -0.1673 -0.5524 38230TIP3 H171264 5.243 10.644 11.154 -0.7352 -1.5631 1.7637 38230TIP3 H271265 5.299 10.766 11.223 -0.3179 -1.5123 1.3403 38231TIP3 OH271266 0.445 6.327 13.083 0.1795 0.0265 0.7684 38231TIP3 H171267 0.396 6.334 13.001 -0.7894 -1.3409 1.2071 38231TIP3 H271268 0.527 6.374 13.065 -0.7424 1.2737 -0.3819 38232TIP3 OH271269 8.434 10.980 2.506 0.1861 0.4592 0.0527 38232TIP3 H171270 8.375 10.986 2.582 -2.4922 -0.1557 -1.8476 38232TIP3 H271271 8.484 10.900 2.521 -0.6757 0.0712 0.9218 38233TIP3 OH271272 1.710 2.597 3.070 -0.0819 -0.1708 0.3383 38233TIP3 H171273 1.637 2.644 3.030 -0.6314 0.3622 1.8843 38233TIP3 H271274 1.727 2.523 3.011 -2.1393 -0.5426 0.1519 38234TIP3 OH271275 2.043 4.921 4.760 0.1704 0.3202 0.2716 38234TIP3 H171276 2.136 4.898 4.762 -0.0666 -0.8490 -0.6272 38234TIP3 H271277 2.013 4.889 4.675 -1.1290 0.3716 0.6906 38235TIP3 OH271278 4.341 8.411 1.420 -0.0525 0.8457 -0.5672 38235TIP3 H171279 4.367 8.461 1.343 0.1096 0.9026 -0.4763 38235TIP3 H271280 4.346 8.473 1.492 1.4712 0.3710 -0.2276 38236TIP3 OH271281 10.602 4.625 2.638 -0.8899 -0.2864 0.0438 38236TIP3 H171282 10.601 4.720 2.623 -0.8009 -0.4241 -0.8777 38236TIP3 H271283 10.510 4.601 2.642 -0.9671 0.1215 2.3359 38237TIP3 OH271284 10.774 3.018 13.183 -0.5583 0.3178 -0.1297 38237TIP3 H171285 10.766 3.029 13.278 -3.0470 -1.1175 -0.0812 38237TIP3 H271286 10.796 3.105 13.150 -0.1021 0.9419 1.7090 38238TIP3 OH271287 10.756 5.160 12.643 -0.8938 0.1849 -0.4190 38238TIP3 H171288 10.841 5.115 12.645 0.8815 3.2274 -0.1144 38238TIP3 H271289 10.692 5.090 12.636 1.5192 -2.4010 1.0013 38239TIP3 OH271290 7.202 7.809 3.595 -0.2232 0.0393 0.4522 38239TIP3 H171291 7.108 7.796 3.585 -0.1774 -0.1498 0.2518 38239TIP3 H271292 7.233 7.830 3.507 -0.2017 0.9415 0.6668 38240TIP3 OH271293 6.202 3.964 3.366 -0.1390 -0.2970 0.2031 38240TIP3 H171294 6.180 3.943 3.457 -1.2824 -1.6677 -0.3483 38240TIP3 H271295 6.171 3.888 3.316 2.2899 -0.5158 -1.1293 38241TIP3 OH271296 4.972 5.267 13.248 -0.5028 -0.3344 -0.1867 38241TIP3 H171297 4.940 5.250 13.337 0.5018 0.0650 0.2577 38241TIP3 H271298 4.971 5.181 13.206 1.2566 -0.9731 0.9540 38242TIP3 OH271299 4.013 10.119 0.458 0.1264 -0.0035 -0.9398 38242TIP3 H171300 4.093 10.097 0.410 0.5593 1.0663 -0.7520 38242TIP3 H271301 4.005 10.051 0.524 2.3888 1.2352 0.7866 38243TIP3 OH271302 8.127 6.153 3.143 -0.2450 0.1372 -0.3644 38243TIP3 H171303 8.140 6.231 3.090 -0.4521 -0.9302 -2.0743 38243TIP3 H271304 8.205 6.149 3.199 0.0770 1.1985 -0.7104 38244TIP3 OH271305 1.917 2.255 13.355 -0.2403 -0.1283 -0.3818 38244TIP3 H171306 1.936 2.161 13.357 0.4255 0.0055 0.5382 38244TIP3 H271307 1.873 2.272 13.439 0.3055 0.4938 -0.2093 38245TIP3 OH271308 3.929 5.041 4.010 -1.0837 -0.1728 0.4871 38245TIP3 H171309 3.895 4.996 4.088 0.7230 -2.1765 0.2163 38245TIP3 H271310 3.964 4.971 3.955 1.8675 1.5086 -0.0039 38246TIP3 OH271311 0.094 7.678 3.223 0.1296 -0.2471 0.0887 38246TIP3 H171312 0.025 7.634 3.173 1.0194 1.5159 -2.9749 38246TIP3 H271313 0.176 7.644 3.186 0.8314 1.2364 0.2146 38247TIP3 OH271314 5.566 10.890 12.970 -0.1633 0.2229 0.2333 38247TIP3 H171315 5.610 10.816 12.929 0.1400 -0.1599 1.2159 38247TIP3 H271316 5.583 10.879 13.064 1.3923 2.5010 0.2754 38248TIP3 OH271317 1.103 5.990 0.293 -0.5212 -0.4041 -0.9549 38248TIP3 H171318 1.165 6.022 0.359 -0.8608 -0.5983 -0.5356 38248TIP3 H271319 1.065 6.069 0.255 -1.3781 -0.2733 0.0944 38249TIP3 OH271320 9.308 4.594 12.471 0.6066 0.1389 -0.8311 38249TIP3 H171321 9.218 4.576 12.496 0.7440 0.8426 0.2324 38249TIP3 H271322 9.326 4.682 12.506 1.2802 0.5804 -2.1959 38250TIP3 OH271323 7.817 6.437 1.399 0.6433 0.2076 0.0116 38250TIP3 H171324 7.793 6.361 1.452 0.2947 -0.0452 -0.4986 38250TIP3 H271325 7.896 6.471 1.441 1.4587 -1.1001 -0.4127 38251TIP3 OH271326 1.905 5.783 0.465 0.1051 0.0853 -0.2475 38251TIP3 H171327 1.977 5.721 0.475 0.5784 0.6510 -0.1135 38251TIP3 H271328 1.832 5.729 0.436 0.5114 -0.5357 -0.1491 38252TIP3 OH271329 3.649 0.997 3.828 0.9781 0.4057 -0.4866 38252TIP3 H171330 3.622 0.988 3.736 -0.7821 -1.9304 0.1713 38252TIP3 H271331 3.568 0.988 3.878 2.1015 0.0639 1.3781 38253TIP3 OH271332 5.088 5.557 2.045 -0.2141 1.0781 0.2300 38253TIP3 H171333 5.177 5.592 2.039 0.2618 -0.1581 -0.3303 38253TIP3 H271334 5.088 5.482 1.986 -0.9135 -0.3999 2.0100 38254TIP3 OH271335 5.799 4.067 4.164 -0.1789 0.1858 -0.0939 38254TIP3 H171336 5.889 4.096 4.177 -0.0205 -0.1980 -0.3248 38254TIP3 H271337 5.772 4.111 4.083 -0.9137 1.9705 1.0476 38255TIP3 OH271338 9.977 10.128 0.580 0.2868 -0.3036 -0.4266 38255TIP3 H171339 9.976 10.204 0.521 1.0801 0.3824 0.4176 38255TIP3 H271340 10.069 10.104 0.586 0.2273 -0.3071 0.6015 38256TIP3 OH271341 1.044 10.468 4.178 0.4813 -0.0083 -0.3070 38256TIP3 H171342 1.088 10.520 4.245 1.5520 -1.7936 0.4521 38256TIP3 H271343 1.065 10.513 4.095 -0.7934 2.1763 0.4715 38257TIP3 OH271344 0.511 5.308 0.679 -0.6965 0.3446 -0.0824 38257TIP3 H171345 0.564 5.272 0.751 -0.0689 -0.3112 -0.8471 38257TIP3 H271346 0.484 5.394 0.710 -1.9469 -0.6183 1.6738 38258TIP3 OH271347 10.610 8.096 3.179 -0.1453 0.3767 -0.2371 38258TIP3 H171348 10.635 8.144 3.258 0.1212 0.4119 -0.3409 38258TIP3 H271349 10.650 8.146 3.108 -0.2301 0.2421 -0.3787 38259TIP3 OH271350 7.670 3.455 1.308 0.6167 0.0611 0.5399 38259TIP3 H171351 7.667 3.536 1.359 1.7689 -1.0436 2.4941 38259TIP3 H271352 7.670 3.386 1.374 -0.3482 -1.5519 -1.0750 38260TIP3 OH271353 3.218 8.182 11.998 0.1537 0.3563 -0.8104 38260TIP3 H171354 3.286 8.115 11.985 -1.5621 -1.5591 -0.3466 38260TIP3 H271355 3.164 8.176 11.919 -0.2586 0.9492 -0.5764 38261TIP3 OH271356 4.692 5.340 10.889 0.4061 -0.0720 -0.7586 38261TIP3 H171357 4.602 5.361 10.863 -0.4385 -1.5764 0.7980 38261TIP3 H271358 4.722 5.277 10.824 -0.4122 -1.1065 -0.1525 38262TIP3 OH271359 11.310 7.993 4.501 0.0289 -0.0971 0.0503 38262TIP3 H171360 11.261 8.068 4.466 3.6674 2.6529 0.2436 38262TIP3 H271361 11.329 7.939 4.424 -1.5526 -0.1964 -0.3098 38263TIP3 OH271362 8.837 0.105 1.138 0.5762 0.3483 -0.7087 38263TIP3 H171363 8.807 0.035 1.081 0.8719 1.1136 -1.8383 38263TIP3 H271364 8.836 0.067 1.226 0.2506 -0.8969 -1.2338 38264TIP3 OH271365 5.990 5.426 4.270 -0.4939 0.0913 -0.5574 38264TIP3 H171366 5.896 5.434 4.251 -0.5562 0.9780 0.0554 38264TIP3 H271367 5.995 5.359 4.338 -0.7408 0.4149 -0.2143 38265TIP3 OH271368 0.707 8.825 11.373 0.3227 -0.5500 0.7834 38265TIP3 H171369 0.739 8.815 11.463 -1.5237 -2.7294 1.2954 38265TIP3 H271370 0.660 8.743 11.356 -0.7376 0.4851 -1.6149 38266TIP3 OH271371 8.056 0.749 3.044 -0.7516 -0.0638 0.3239 38266TIP3 H171372 7.988 0.776 3.106 -0.9005 -1.1808 0.6815 38266TIP3 H271373 8.133 0.732 3.099 -0.5679 -0.0596 0.0719 38267TIP3 OH271374 10.393 0.750 3.752 0.1959 -0.1979 0.5633 38267TIP3 H171375 10.361 0.782 3.837 -0.0020 -0.6701 0.6706 38267TIP3 H271376 10.488 0.755 3.759 0.1635 0.7431 0.4278 38268TIP3 OH271377 8.679 3.543 13.389 0.2265 -0.0146 0.0636 38268TIP3 H171378 8.753 3.485 13.373 0.4895 0.2144 0.4608 38268TIP3 H271379 8.608 3.485 13.415 0.4076 -0.1847 0.1790 38269TIP3 OH271380 10.094 3.523 11.141 -0.8152 -0.3325 -0.4683 38269TIP3 H171381 10.107 3.437 11.182 -0.8879 0.1809 0.6728 38269TIP3 H271382 10.116 3.586 11.210 0.0848 0.5805 -1.5423 38270TIP3 OH271383 9.448 8.699 11.471 0.3208 0.6168 0.6893 38270TIP3 H171384 9.437 8.689 11.376 0.9181 -1.2604 0.7722 38270TIP3 H271385 9.539 8.727 11.482 0.1000 1.3471 0.6943 38271TIP3 OH271386 7.896 10.521 2.881 -0.4754 0.3362 0.0130 38271TIP3 H171387 7.967 10.555 2.935 -0.4522 -0.3857 0.4438 38271TIP3 H271388 7.936 10.509 2.795 -0.2336 0.4892 0.1024 38272TIP3 OH271389 5.606 9.175 4.373 0.1045 0.0449 0.7693 38272TIP3 H171390 5.532 9.119 4.397 -0.6336 1.8431 3.0379 38272TIP3 H271391 5.570 9.264 4.372 1.8864 0.8071 0.3804 38273TIP3 OH271392 1.018 0.182 2.292 -0.1135 0.1752 0.7515 38273TIP3 H171393 0.934 0.159 2.252 -1.1137 0.9155 2.3481 38273TIP3 H271394 1.030 0.275 2.272 0.0738 0.1957 0.9524 38274TIP3 OH271395 1.539 10.474 5.252 0.0864 0.5865 0.4733 38274TIP3 H171396 1.480 10.547 5.234 1.5063 1.6850 0.0400 38274TIP3 H271397 1.612 10.487 5.191 0.3830 -1.1900 0.4117 38275TIP3 OH271398 8.374 2.617 5.014 -0.1185 0.8009 0.3170 38275TIP3 H171399 8.350 2.689 4.956 -1.0281 0.4453 0.2315 38275TIP3 H271400 8.460 2.589 4.983 -0.0340 1.4442 -0.0466 38276TIP3 OH271401 9.501 10.640 1.699 0.1365 0.0336 -0.1546 38276TIP3 H171402 9.430 10.657 1.761 1.4141 0.7373 1.1921 38276TIP3 H271403 9.559 10.579 1.746 0.1284 -1.0258 -1.4650 38277TIP3 OH271404 7.132 2.764 4.245 -0.1356 -0.0389 -0.0569 38277TIP3 H171405 7.211 2.806 4.279 -0.2839 0.4069 -0.2570 38277TIP3 H271406 7.140 2.772 4.150 1.3931 -3.2807 -0.3028 38278TIP3 OH271407 10.249 8.612 4.800 0.6580 0.2618 -0.1267 38278TIP3 H171408 10.212 8.597 4.713 0.3745 1.2252 -0.1943 38278TIP3 H271409 10.188 8.568 4.860 0.2452 0.5155 -0.3506 38279TIP3 OH271410 5.425 6.051 2.764 0.1484 -0.0797 -0.2652 38279TIP3 H171411 5.362 6.021 2.699 -0.9203 2.4585 -0.5263 38279TIP3 H271412 5.476 5.973 2.786 -0.9613 -1.5205 -2.4282 38280TIP3 OH271413 10.978 0.454 1.555 -0.2401 0.7867 0.2618 38280TIP3 H171414 11.036 0.526 1.527 0.0263 0.7868 0.7922 38280TIP3 H271415 11.038 0.384 1.580 -0.3572 1.4385 2.6347 38281TIP3 OH271416 0.074 2.025 3.637 -0.3726 -0.1759 -0.6212 38281TIP3 H171417 0.165 2.018 3.610 -0.1718 -0.2343 0.0577 38281TIP3 H271418 0.033 2.078 3.569 0.0437 -0.5999 -1.2127 38282TIP3 OH271419 10.843 10.739 0.887 0.2196 -0.0142 0.1034 38282TIP3 H171420 10.781 10.803 0.922 0.4470 0.1607 0.1912 38282TIP3 H271421 10.793 10.658 0.882 -0.1889 0.2576 -0.3789 38283TIP3 OH271422 9.484 5.091 3.526 -0.4902 -0.4507 0.1317 38283TIP3 H171423 9.555 5.078 3.589 1.4884 -0.2382 -1.9163 38283TIP3 H271424 9.446 5.176 3.550 1.6226 0.6446 -0.1604 38284TIP3 OH271425 6.528 1.036 1.796 0.1381 0.5058 0.3401 38284TIP3 H171426 6.524 0.950 1.756 -1.1735 0.4746 0.5050 38284TIP3 H271427 6.558 1.094 1.726 1.6565 -0.1591 0.4020 38285TIP3 OH271428 2.535 10.254 2.720 -0.2187 0.3128 0.0502 38285TIP3 H171429 2.450 10.296 2.714 -1.5709 -2.2543 -0.4233 38285TIP3 H271430 2.578 10.295 2.795 -1.7105 1.9325 0.0595 38286TIP3 OH271431 0.540 8.858 3.592 -0.2819 -0.3809 0.1750 38286TIP3 H171432 0.594 8.792 3.636 1.4031 0.2528 -0.8454 38286TIP3 H271433 0.587 8.940 3.605 0.1188 -0.1059 -2.4264 38287TIP3 OH271434 2.416 5.662 3.578 0.3755 0.5190 0.2788 38287TIP3 H171435 2.458 5.623 3.502 0.5759 1.1919 0.0417 38287TIP3 H271436 2.380 5.587 3.626 -1.0168 0.1761 -1.2121 38288TIP3 OH271437 9.548 10.953 12.686 0.0751 -0.4303 0.0849 38288TIP3 H171438 9.601 10.979 12.762 -0.3171 -1.1623 0.6310 38288TIP3 H271439 9.458 10.971 12.713 0.0560 1.2251 -1.0084 38289TIP3 OH271440 4.567 1.110 1.889 -0.5159 -0.1860 -0.0082 38289TIP3 H171441 4.624 1.139 1.817 -0.1152 0.3331 0.5101 38289TIP3 H271442 4.482 1.098 1.848 -0.5231 1.0285 -0.3958 38290TIP3 OH271443 8.522 1.208 1.967 0.0016 -0.0690 0.2464 38290TIP3 H171444 8.589 1.140 1.974 -1.4770 -1.5045 1.2725 38290TIP3 H271445 8.563 1.285 2.008 1.4241 -0.5495 -0.1977 38291TIP3 OH271446 0.034 1.119 4.716 -0.1375 -0.1374 -0.2179 38291TIP3 H171447 -0.039 1.066 4.748 0.3003 -0.9420 -0.5398 38291TIP3 H271448 0.007 1.209 4.735 -0.4136 -0.5086 1.3307 38292TIP3 OH271449 1.120 7.378 3.790 -0.4464 0.6165 -0.4129 38292TIP3 H171450 1.159 7.412 3.871 -1.0074 1.4105 -0.4715 38292TIP3 H271451 1.046 7.435 3.773 -1.0979 -0.3212 -0.8106 38293TIP3 OH271452 11.576 0.494 2.006 -0.0455 0.6367 0.0276 38293TIP3 H171453 11.568 0.478 1.912 1.1747 0.3960 -0.0440 38293TIP3 H271454 11.620 0.579 2.012 -0.1639 0.6735 0.3836 38294TIP3 OH271455 4.943 3.323 10.108 -0.3940 0.0013 -0.0240 38294TIP3 H171456 4.849 3.309 10.101 -0.8022 1.9883 0.7732 38294TIP3 H271457 4.966 3.290 10.195 -0.3995 -0.2245 -0.1078 38295TIP3 OH271458 9.106 2.815 3.265 0.3668 0.0727 0.0167 38295TIP3 H171459 9.044 2.745 3.243 0.2562 0.4567 -0.9494 38295TIP3 H271460 9.081 2.841 3.354 -0.8348 0.1902 -0.3295 38296TIP3 OH271461 10.702 7.508 4.618 -0.2142 0.2942 -0.3640 38296TIP3 H171462 10.695 7.491 4.712 -0.7721 1.9029 -0.0873 38296TIP3 H271463 10.612 7.506 4.586 -0.0217 -0.3251 -0.8955 38297TIP3 OH271464 1.397 4.201 2.388 0.3229 -0.3760 -0.3772 38297TIP3 H171465 1.343 4.229 2.314 -0.7559 -0.3850 0.3819 38297TIP3 H271466 1.357 4.242 2.465 1.8047 0.1694 0.1498 38298TIP3 OH271467 2.721 5.278 10.888 -0.3876 -0.7551 -0.1092 38298TIP3 H171468 2.780 5.301 10.816 -1.9906 1.1165 -0.9247 38298TIP3 H271469 2.720 5.183 10.889 2.0776 -0.8387 -0.5141 38299TIP3 OH271470 3.747 4.632 4.706 -0.3375 0.1187 0.0244 38299TIP3 H171471 3.787 4.708 4.664 -2.7499 1.2794 -0.3136 38299TIP3 H271472 3.784 4.631 4.794 2.1587 -0.3136 -0.9352 38300TIP3 OH271473 10.302 2.646 3.253 0.1273 0.2768 -0.2675 38300TIP3 H171474 10.340 2.573 3.204 2.3704 1.1417 0.0752 38300TIP3 H271475 10.276 2.709 3.187 0.2914 0.1409 -0.4626 38301TIP3 OH271476 6.162 10.551 1.238 -0.0081 -1.0277 0.4224 38301TIP3 H171477 6.182 10.579 1.327 -0.0282 -3.0999 1.1146 38301TIP3 H271478 6.139 10.633 1.193 1.8155 0.3141 1.7797 38302TIP3 OH271479 11.444 5.350 1.416 0.3516 -0.3716 -0.1386 38302TIP3 H171480 11.476 5.432 1.379 -0.3082 0.0441 0.1818 38302TIP3 H271481 11.392 5.377 1.492 0.4039 -1.1083 0.1670 38303TIP3 OH271482 3.715 4.078 12.006 -0.0260 0.3882 -0.1887 38303TIP3 H171483 3.695 4.024 11.930 0.4760 0.3642 -0.3119 38303TIP3 H271484 3.802 4.048 12.034 0.6641 1.7219 -0.7981 38304TIP3 OH271485 0.060 1.166 3.290 -0.8613 -0.0149 -0.5869 38304TIP3 H171486 0.024 1.111 3.360 1.1108 -1.5799 -0.7069 38304TIP3 H271487 0.107 1.235 3.335 -0.6433 -0.3032 -0.3677 38305TIP3 OH271488 4.446 9.177 2.589 0.1683 -0.1749 0.6409 38305TIP3 H171489 4.377 9.211 2.532 -0.3384 0.5137 1.6550 38305TIP3 H271490 4.459 9.244 2.655 1.7460 -0.3400 0.5509 38306TIP3 OH271491 2.114 1.358 4.485 0.6084 -0.3029 0.1784 38306TIP3 H171492 2.171 1.361 4.561 1.0762 -0.1721 -0.1763 38306TIP3 H271493 2.159 1.301 4.423 1.5949 1.7733 -1.0980 38307TIP3 OH271494 8.293 2.829 1.822 0.1835 0.1226 -0.1150 38307TIP3 H171495 8.364 2.790 1.874 -0.6806 -0.0746 0.9517 38307TIP3 H271496 8.292 2.777 1.741 -0.8898 -2.1206 1.2246 38308TIP3 OH271497 10.956 10.583 5.189 0.4744 -0.5180 0.2500 38308TIP3 H171498 11.030 10.575 5.249 -0.0879 -0.3864 0.9800 38308TIP3 H271499 10.892 10.518 5.220 -0.4962 0.6573 0.8224 38309TIP3 OH271500 0.317 1.209 0.636 -0.0628 0.0087 -0.2272 38309TIP3 H171501 0.291 1.120 0.612 0.2942 -0.4947 1.1673 38309TIP3 H271502 0.331 1.253 0.552 -1.9755 -0.7152 -0.9735 38310TIP3 OH271503 8.031 0.208 10.090 0.2476 -0.5931 0.4513 38310TIP3 H171504 7.944 0.180 10.117 0.2039 -1.0717 -0.1708 38310TIP3 H271505 8.016 0.278 10.027 0.3450 0.2186 1.2980 38311TIP3 OH271506 2.403 3.258 3.861 0.5806 0.5252 0.3204 38311TIP3 H171507 2.322 3.261 3.811 1.0119 0.7310 -0.3891 38311TIP3 H271508 2.399 3.176 3.910 -0.8761 1.3888 1.7335 38312TIP3 OH271509 10.244 0.533 3.054 0.0243 -0.1607 -0.4476 38312TIP3 H171510 10.280 0.557 3.140 0.0162 1.6407 -0.9154 38312TIP3 H271511 10.159 0.578 3.050 -1.1413 -2.2134 -0.4475 38313TIP3 OH271512 3.961 8.739 4.329 0.3900 0.7210 0.1537 38313TIP3 H171513 4.025 8.705 4.391 1.0017 1.1213 -0.2433 38313TIP3 H271514 4.005 8.735 4.244 -0.3432 0.4051 -0.2265 38314TIP3 OH271515 5.192 1.641 9.378 -0.3886 -0.5598 0.2432 38314TIP3 H171516 5.130 1.605 9.313 -0.3248 -2.3279 1.1057 38314TIP3 H271517 5.216 1.726 9.342 0.0683 -1.6743 -2.3790 38315TIP3 OH271518 4.487 6.665 3.295 -0.3136 -0.3871 -0.1017 38315TIP3 H171519 4.577 6.683 3.323 0.2880 -0.3270 -1.9633 38315TIP3 H271520 4.452 6.608 3.363 1.4638 -1.2346 0.1531 38316TIP3 OH271521 9.165 10.308 11.670 0.1545 -0.3568 0.8176 38316TIP3 H171522 9.122 10.275 11.749 1.0866 -0.6253 1.2214 38316TIP3 H271523 9.258 10.290 11.684 0.4684 0.7259 0.2055 38317TIP3 OH271524 1.346 5.083 10.273 -0.3242 0.4242 0.3591 38317TIP3 H171525 1.361 5.008 10.330 -2.9084 -1.3723 -1.1433 38317TIP3 H271526 1.271 5.128 10.311 -1.2685 -0.0630 -0.8532 38318TIP3 OH271527 7.143 1.718 2.971 0.5499 0.1406 -0.7287 38318TIP3 H171528 7.133 1.623 2.969 -2.6501 0.3327 0.4073 38318TIP3 H271529 7.201 1.734 3.046 -1.6678 -0.8922 1.3563 38319TIP3 OH271530 0.305 6.207 3.957 -0.9112 0.6096 -0.1704 38319TIP3 H171531 0.255 6.288 3.947 -0.4585 0.9883 0.5539 38319TIP3 H271532 0.389 6.235 3.994 -0.4836 -0.1162 -0.5714 38320TIP3 OH271533 8.494 11.411 9.473 -0.1899 0.1226 0.0223 38320TIP3 H171534 8.560 11.367 9.419 -0.4140 -0.4609 0.2159 38320TIP3 H271535 8.504 11.504 9.452 0.8391 0.0652 0.2158 38321TIP3 OH271536 6.403 0.025 2.461 0.5711 0.0942 -0.9044 38321TIP3 H171537 6.449 -0.048 2.421 -1.1200 -0.6027 -1.6550 38321TIP3 H271538 6.366 0.073 2.387 1.5213 1.6568 -0.4185 38322TIP3 OH271539 7.840 4.534 4.581 0.4579 -0.1691 -0.2340 38322TIP3 H171540 7.774 4.470 4.606 0.5330 0.5853 2.1365 38322TIP3 H271541 7.924 4.489 4.593 0.4867 0.1198 0.6721 38323TIP3 OH271542 11.543 0.730 3.156 -0.4389 0.2684 0.1685 38323TIP3 H171543 11.554 0.794 3.085 0.4115 -0.2955 -0.2187 38323TIP3 H271544 11.630 0.720 3.193 -0.6295 -0.4360 0.4296 38324TIP3 OH271545 10.564 3.651 5.252 0.1525 0.3933 -0.3141 38324TIP3 H171546 10.581 3.557 5.261 -0.5876 0.3644 0.9170 38324TIP3 H271547 10.469 3.660 5.258 0.1505 1.1538 -1.2100 38325TIP3 OH271548 9.705 11.429 3.042 -0.1262 -0.7182 -0.7888 38325TIP3 H171549 9.613 11.417 3.068 -0.2597 0.8965 -0.4160 38325TIP3 H271550 9.701 11.445 2.947 -0.4542 1.1747 -0.4938 38326TIP3 OH271551 3.966 2.735 3.467 0.4023 0.6457 0.2725 38326TIP3 H171552 3.986 2.782 3.386 2.0999 0.8849 0.7876 38326TIP3 H271553 4.023 2.658 3.465 0.0227 0.3370 0.9622 38327TIP3 OH271554 7.689 0.590 1.129 -0.3240 0.4942 0.0070 38327TIP3 H171555 7.698 0.609 1.035 -0.5738 -0.3767 -0.1952 38327TIP3 H271556 7.776 0.606 1.165 0.1744 -0.6507 -0.6471 38328TIP3 OH271557 1.213 6.878 3.703 0.3802 -0.4168 -0.6880 38328TIP3 H171558 1.231 6.951 3.762 3.0209 0.9983 -3.0156 38328TIP3 H271559 1.269 6.807 3.734 -0.6535 -0.8034 0.3519 38329TIP3 OH271560 7.145 1.513 4.084 -0.5041 0.3699 -0.4253 38329TIP3 H171561 7.050 1.501 4.087 -0.2443 -1.9018 1.9689 38329TIP3 H271562 7.176 1.448 4.021 -0.4121 0.3433 -0.3521 38330TIP3 OH271563 0.035 9.004 2.847 -0.4924 -0.4185 0.3016 38330TIP3 H171564 0.113 8.955 2.822 1.2061 1.7113 1.0689 38330TIP3 H271565 0.062 9.055 2.923 -1.9699 1.9506 -0.6306 38331TIP3 OH271566 9.793 1.511 4.301 -0.3906 0.0044 0.2464 38331TIP3 H171567 9.717 1.498 4.357 -0.9190 -1.1706 -0.6903 38331TIP3 H271568 9.865 1.471 4.349 -0.5736 0.1877 0.6783 38332TIP3 OH271569 0.949 3.855 0.477 -0.2380 -0.1320 0.0220 38332TIP3 H171570 1.033 3.839 0.519 1.8107 -0.0026 -3.6437 38332TIP3 H271571 0.952 3.947 0.451 -2.2562 0.3086 1.1065 38333TIP3 OH271572 0.144 2.690 3.570 -0.2506 -0.2600 0.4474 38333TIP3 H171573 0.063 2.731 3.538 0.9455 -0.0166 -2.5685 38333TIP3 H271574 0.170 2.630 3.500 1.5734 -1.2506 1.8774 38334TIP3 OH271575 4.041 4.344 0.718 -0.5113 -0.7969 -0.1091 38334TIP3 H171576 4.044 4.376 0.628 0.4112 -0.6862 -0.0482 38334TIP3 H271577 3.953 4.308 0.728 -0.6119 -0.8308 -1.0593 38335TIP3 OH271578 5.974 2.340 13.203 0.3516 -0.2611 0.2150 38335TIP3 H171579 6.015 2.303 13.125 -0.2362 0.4038 -0.4208 38335TIP3 H271580 5.972 2.434 13.186 0.1819 -0.1147 1.0223 38336TIP3 OH271581 1.461 8.678 2.257 0.1536 0.6921 -0.1660 38336TIP3 H171582 1.373 8.642 2.264 -0.4150 2.1684 0.6058 38336TIP3 H271583 1.451 8.770 2.280 2.2798 0.4132 2.2355 38337TIP3 OH271584 0.783 8.662 2.319 0.2874 -0.1167 -0.2233 38337TIP3 H171585 0.858 8.607 2.295 -0.3211 -0.2677 -1.9320 38337TIP3 H271586 0.808 8.750 2.294 0.2989 -0.0050 0.1802 38338TIP3 OH271587 5.347 7.768 9.815 0.2105 -0.6035 0.0576 38338TIP3 H171588 5.345 7.802 9.726 -0.4140 -1.1543 -0.1444 38338TIP3 H271589 5.438 7.777 9.842 0.0988 1.1310 -0.0115 38339TIP3 OH271590 10.462 4.332 3.601 0.0164 -0.2138 0.2025 38339TIP3 H171591 10.506 4.256 3.639 0.1576 -0.4925 -0.5096 38339TIP3 H271592 10.489 4.332 3.509 -0.3621 0.4233 0.0855 38340TIP3 OH271593 1.394 7.352 4.638 0.6965 0.1563 -0.0161 38340TIP3 H171594 1.340 7.354 4.559 1.6201 -0.7099 -0.6952 38340TIP3 H271595 1.442 7.269 4.633 2.4844 1.1032 0.2527 38341TIP3 OH271596 9.054 2.913 4.494 -0.0766 0.2397 0.4505 38341TIP3 H171597 9.075 2.961 4.574 -2.9879 0.4106 1.2363 38341TIP3 H271598 8.991 2.846 4.522 -0.4999 -0.2660 -1.5581 38342TIP3 OH271599 11.300 3.620 3.629 0.2421 -0.5376 0.1289 38342TIP3 H171600 11.298 3.596 3.721 -0.2502 -1.4262 -0.1026 38342TIP3 H271601 11.237 3.692 3.622 0.3610 -0.3936 0.4999 38343TIP3 OH271602 8.279 3.604 1.835 0.0968 -0.6667 -0.1066 38343TIP3 H171603 8.239 3.518 1.832 -0.7991 -0.2572 -0.2270 38343TIP3 H271604 8.333 3.609 1.756 -0.2100 -0.9433 -0.3345 38344TIP3 OH271605 0.121 10.815 0.692 0.1270 -0.0719 0.1471 38344TIP3 H171606 0.092 10.897 0.731 0.5571 0.3943 -0.4972 38344TIP3 H271607 0.043 10.778 0.651 -0.1783 -0.2409 0.8541 38345TIP3 OH271608 5.443 0.279 12.840 0.0849 -0.2183 0.0081 38345TIP3 H171609 5.467 0.354 12.894 -1.5613 1.3073 -1.2649 38345TIP3 H271610 5.354 0.257 12.867 -1.0616 1.0270 -2.3958 38346TIP3 OH271611 3.731 10.474 4.092 -0.2733 0.2337 -0.3175 38346TIP3 H171612 3.808 10.483 4.149 -1.7003 0.6486 1.6748 38346TIP3 H271613 3.718 10.380 4.084 1.3561 0.1014 -2.0748 38347TIP3 OH271614 10.677 5.076 4.069 0.1130 0.2902 0.2383 38347TIP3 H171615 10.674 5.104 3.978 -1.9769 0.1196 0.2028 38347TIP3 H271616 10.640 5.149 4.118 -3.0686 -1.2613 0.3958 38348TIP3 OH271617 8.896 3.477 4.046 -0.4019 -0.3244 0.4076 38348TIP3 H171618 8.855 3.520 4.120 -0.4923 1.3931 -0.6040 38348TIP3 H271619 8.837 3.492 3.973 0.2374 -1.0119 -0.2767 38349TIP3 OH271620 7.638 10.673 2.820 -0.0535 0.0599 -0.4050 38349TIP3 H171621 7.718 10.702 2.863 -0.1545 -0.8808 0.4591 38349TIP3 H271622 7.666 10.608 2.757 -0.0012 0.7694 -1.1244 38350TIP3 OH271623 1.436 5.914 3.593 -0.2327 0.0505 -0.1665 38350TIP3 H171624 1.441 5.945 3.502 -1.0034 -0.7866 -0.5061 38350TIP3 H271625 1.518 5.867 3.606 1.7132 3.3641 0.8533 38351TIP3 OH271626 9.851 1.499 12.823 0.3255 0.0439 -0.6865 38351TIP3 H171627 9.797 1.552 12.765 0.1565 -0.6164 -1.1427 38351TIP3 H271628 9.790 1.436 12.862 0.5327 0.1438 -0.1849 38352TIP3 OH271629 1.466 10.383 5.642 0.0381 0.4438 0.0228 38352TIP3 H171630 1.442 10.444 5.712 -1.4226 -1.2592 1.0944 38352TIP3 H271631 1.552 10.350 5.668 0.4451 1.3475 -0.1153 38353TIP3 OH271632 7.937 2.569 2.802 0.2371 0.3559 -0.0771 38353TIP3 H171633 7.912 2.588 2.712 0.7838 1.1058 -0.0773 38353TIP3 H271634 7.953 2.655 2.842 -0.0138 0.0347 0.7379 38354TIP3 OH271635 11.497 3.950 11.431 -0.1911 0.4622 -0.3098 38354TIP3 H171636 11.439 3.894 11.380 -0.3895 1.6488 -1.4465 38354TIP3 H271637 11.567 3.974 11.370 0.6221 0.3747 0.5604 38355TIP3 OH271638 7.105 2.133 3.574 0.0397 0.1426 0.7383 38355TIP3 H171639 7.014 2.111 3.593 -0.7717 0.9658 -1.7889 38355TIP3 H271640 7.104 2.227 3.557 1.0645 -0.0607 -0.6577 38356TIP3 OH271641 6.363 2.254 3.672 0.1898 -0.5508 -0.0280 38356TIP3 H171642 6.376 2.160 3.683 -2.1360 -0.7092 2.1582 38356TIP3 H271643 6.389 2.292 3.755 0.8937 0.7724 -0.8116 38357TIP3 OH271644 6.383 5.057 5.042 -0.0587 -0.1204 0.2362 38357TIP3 H171645 6.320 4.995 5.078 -0.8522 -0.0688 -0.9662 38357TIP3 H271646 6.468 5.017 5.056 -0.5127 -1.1747 0.0790 38358TIP3 OH271647 10.964 4.628 4.916 0.3942 -0.5462 -0.4426 38358TIP3 H171648 10.979 4.575 4.838 2.5455 1.8034 -1.7653 38358TIP3 H271649 10.900 4.694 4.889 0.6589 -0.1093 -0.0244 38359TIP3 OH271650 8.951 1.149 0.475 0.4855 -0.3766 -0.1707 38359TIP3 H171651 8.983 1.060 0.459 -0.2710 -0.7299 0.2553 38359TIP3 H271652 8.902 1.142 0.556 0.7172 0.5101 0.0467 38360TIP3 OH271653 7.864 10.637 3.482 -0.1857 -0.0241 -0.0263 38360TIP3 H171654 7.783 10.602 3.521 0.5737 -1.6508 0.1883 38360TIP3 H271655 7.920 10.658 3.557 0.9999 -2.4838 -0.1262 38361TIP3 OH271656 7.780 6.645 4.669 -0.1875 -0.0689 -0.5751 38361TIP3 H171657 7.779 6.620 4.761 0.8874 -0.7205 -0.7190 38361TIP3 H271658 7.836 6.579 4.627 -1.4368 -0.3455 -1.8626 38362TIP3 OH271659 8.031 8.973 2.730 -0.0567 -0.2068 0.3127 38362TIP3 H171660 7.946 8.973 2.686 -0.9436 1.3806 1.8901 38362TIP3 H271661 8.082 9.038 2.682 -0.7771 0.9979 1.1169 38363TIP3 OH271662 4.009 0.941 4.683 -0.0625 0.0932 -0.2195 38363TIP3 H171663 4.016 0.888 4.604 0.4439 -0.7579 0.3767 38363TIP3 H271664 3.916 0.964 4.689 0.0678 1.1439 -1.6609 38364TIP3 OH271665 7.560 3.863 13.570 -0.4916 0.1773 -0.2543 38364TIP3 H171666 7.509 3.936 13.534 0.9123 1.0713 -0.5363 38364TIP3 H271667 7.535 3.788 13.518 1.1820 1.3478 -3.0048 38365TIP3 OH271668 10.731 3.335 10.810 0.4121 -0.1914 0.4217 38365TIP3 H171669 10.727 3.300 10.721 0.8533 -1.8328 0.9987 38365TIP3 H271670 10.645 3.372 10.826 -0.0506 -0.9266 -0.3002 38366TIP3 OH271671 0.420 6.344 4.646 -0.5047 -0.1284 -0.4503 38366TIP3 H171672 0.401 6.280 4.715 -0.2499 -0.4100 -0.6382 38366TIP3 H271673 0.513 6.364 4.657 -0.2278 -0.8704 -1.2760 38367TIP3 OH271674 0.117 6.097 2.167 -0.1732 0.1267 -0.4090 38367TIP3 H171675 0.163 6.053 2.095 -0.0070 0.5928 -0.5896 38367TIP3 H271676 0.132 6.190 2.152 0.0993 0.2213 0.3854 38368TIP3 OH271677 8.102 5.689 10.812 0.7318 -0.0750 0.3884 38368TIP3 H171678 8.154 5.724 10.740 -0.4584 -1.4178 -1.2014 38368TIP3 H271679 8.164 5.635 10.861 1.1518 -0.6833 -0.7666 38369TIP3 OH271680 0.479 11.621 13.133 0.0459 -0.2261 0.0499 38369TIP3 H171681 0.507 11.548 13.078 0.3962 -0.2529 0.2589 38369TIP3 H271682 0.524 11.697 13.097 -0.2407 -0.1307 -0.1062 38370TIP3 OH271683 5.132 7.034 3.095 0.1198 -0.2114 0.4608 38370TIP3 H171684 5.228 7.031 3.092 0.1338 0.5492 -1.3455 38370TIP3 H271685 5.104 6.959 3.043 -0.3099 -0.8562 1.5828 38371TIP3 OH271686 11.637 4.504 12.593 0.0581 -0.7430 0.2464 38371TIP3 H171687 11.567 4.566 12.576 -0.1022 -0.5876 1.3879 38371TIP3 H271688 11.594 4.430 12.636 0.4593 -1.0507 0.1343 38372TIP3 OH271689 4.959 10.222 2.651 0.4914 -0.0943 -0.0564 38372TIP3 H171690 4.992 10.144 2.607 -2.3796 -0.9779 -0.8379 38372TIP3 H271691 5.024 10.290 2.631 0.9698 -1.2490 -2.9787 38373TIP3 OH271692 7.963 8.252 2.703 0.3126 0.3308 0.8432 38373TIP3 H171693 7.973 8.160 2.726 -0.9748 -0.0527 -0.0187 38373TIP3 H271694 7.869 8.268 2.708 0.0610 0.5926 -2.5688 38374TIP3 OH271695 3.847 5.088 1.614 0.2829 -0.1625 -0.5496 38374TIP3 H171696 3.779 5.054 1.672 1.4576 -0.3664 0.7425 38374TIP3 H271697 3.831 5.183 1.612 -1.0685 -0.3721 -1.6612 38375TIP3 OH271698 7.417 6.041 3.504 -0.1239 0.0776 0.8135 38375TIP3 H171699 7.423 6.119 3.559 0.4152 -0.4853 1.5795 38375TIP3 H271700 7.374 5.976 3.560 0.8737 -0.6565 0.7582 38376TIP3 OH271701 6.763 1.627 0.456 0.3558 0.3139 -0.7601 38376TIP3 H171702 6.812 1.707 0.441 -0.6164 1.0643 -0.0918 38376TIP3 H271703 6.774 1.609 0.549 2.9886 -2.0204 -1.3916 38377TIP3 OH271704 7.972 9.287 0.434 -0.0484 0.0336 -0.3610 38377TIP3 H171705 7.942 9.206 0.393 0.8384 -0.8224 0.6429 38377TIP3 H271706 8.067 9.277 0.441 -0.0113 0.8337 0.4549 38378TIP3 OH271707 3.644 6.169 1.903 0.0456 0.4856 -0.2763 38378TIP3 H171708 3.637 6.074 1.902 1.3138 0.3268 -2.4670 38378TIP3 H271709 3.726 6.187 1.856 1.4584 2.5892 2.6308 38379TIP3 OH271710 3.511 5.281 11.043 0.0011 0.1939 0.2225 38379TIP3 H171711 3.546 5.301 11.130 0.4296 1.4617 -0.2331 38379TIP3 H271712 3.516 5.185 11.037 0.9673 0.1722 1.1740 38380TIP3 OH271713 -0.031 8.865 13.458 -0.1149 0.5903 -0.1170 38380TIP3 H171714 0.006 8.923 13.525 0.6013 -0.3607 0.3307 38380TIP3 H271715 0.041 8.848 13.398 -0.7848 1.5244 -1.2272 38381TIP3 OH271716 7.952 9.035 1.989 -0.1330 -0.0251 0.1876 38381TIP3 H171717 8.038 8.993 1.997 1.0749 2.5532 3.1452 38381TIP3 H271718 7.896 8.985 2.049 -0.2920 -0.6794 -0.4808 38382TIP3 OH271719 0.648 1.609 3.566 -0.8602 0.4616 -0.1096 38382TIP3 H171720 0.616 1.633 3.653 -1.0639 -1.8146 0.4944 38382TIP3 H271721 0.628 1.516 3.557 1.2315 0.0844 -1.6702 38383TIP3 OH271722 1.176 7.621 3.554 0.1447 0.1639 0.2351 38383TIP3 H171723 1.237 7.679 3.509 1.0608 -1.3309 -0.5165 38383TIP3 H271724 1.226 7.542 3.572 -1.3724 -0.8639 0.1713 38384TIP3 OH271725 1.006 6.676 3.677 -0.7649 -0.0305 0.2961 38384TIP3 H171726 1.080 6.735 3.695 -0.8226 -0.2513 1.3650 38384TIP3 H271727 1.042 6.588 3.687 -1.3598 -0.1418 1.8594 38385TIP3 OH271728 3.096 5.880 1.289 0.0525 0.6465 0.1225 38385TIP3 H171729 3.028 5.946 1.276 -2.6100 -2.0026 -0.6696 38385TIP3 H271730 3.050 5.796 1.278 2.7742 -1.4470 2.9486 38386TIP3 OH271731 0.356 4.407 4.553 -0.0753 -0.4162 -0.4025 38386TIP3 H171732 0.334 4.426 4.462 -0.2675 -0.3478 -0.3426 38386TIP3 H271733 0.421 4.474 4.576 1.7084 -1.8145 -1.1792 38387TIP3 OH271734 7.518 5.155 0.657 -0.0523 -0.6189 0.7894 38387TIP3 H171735 7.500 5.248 0.641 0.8992 -0.3218 1.3264 38387TIP3 H271736 7.458 5.108 0.599 -2.0299 0.2862 2.0026 38388TIP3 OH271737 10.885 6.565 3.178 -0.1778 0.4233 0.1340 38388TIP3 H171738 10.951 6.630 3.155 2.2086 -1.8087 0.1965 38388TIP3 H271739 10.914 6.528 3.261 -0.4261 -1.8812 -0.7055 38389TIP3 OH271740 4.264 4.936 11.917 -0.1773 -0.0930 0.1245 38389TIP3 H171741 4.210 4.857 11.910 -0.0475 -0.2036 0.3536 38389TIP3 H271742 4.310 4.942 11.833 -1.1360 0.4399 -0.3852 38390TIP3 OH271743 4.738 8.402 2.581 -0.0663 -0.4706 -0.1082 38390TIP3 H171744 4.664 8.381 2.524 1.4626 -2.7518 -1.3942 38390TIP3 H271745 4.811 8.418 2.521 1.4522 -2.3361 1.1376 38391TIP3 OH271746 3.547 4.181 1.890 0.0032 0.4422 0.8473 38391TIP3 H171747 3.523 4.119 1.821 -0.8709 1.5884 0.0922 38391TIP3 H271748 3.483 4.251 1.883 -0.5312 0.2942 3.2742 38392TIP3 OH271749 10.660 0.468 11.704 0.2337 0.0904 -0.5121 38392TIP3 H171750 10.660 0.483 11.609 -0.4951 1.3646 -0.3310 38392TIP3 H271751 10.585 0.519 11.736 -0.0384 -0.9905 0.6484 38393TIP3 OH271752 9.551 6.689 2.859 -0.1638 -0.3652 -0.0210 38393TIP3 H171753 9.531 6.781 2.875 0.6661 -0.3985 1.4482 38393TIP3 H271754 9.494 6.641 2.919 1.3039 -0.6426 1.2176 38394TIP3 OH271755 8.134 0.974 2.379 -0.8879 -0.1376 0.2323 38394TIP3 H171756 8.099 0.942 2.296 1.3017 -0.2231 -0.7216 38394TIP3 H271757 8.136 1.069 2.368 1.6553 -0.2439 -0.8648 38395TIP3 OH271758 9.263 5.589 13.264 0.5306 0.5367 -0.0499 38395TIP3 H171759 9.276 5.627 13.177 -0.5955 1.1680 0.0324 38395TIP3 H271760 9.231 5.500 13.247 1.1485 0.3556 -0.2700 38396TIP3 OH271761 7.231 2.250 2.906 0.2835 -0.3783 -0.4143 38396TIP3 H171762 7.187 2.306 2.970 1.7702 -0.1356 0.4504 38396TIP3 H271763 7.232 2.163 2.947 0.1620 -0.4958 -0.6588 38397TIP3 OH271764 1.235 6.626 10.977 0.3370 -0.1641 0.2021 38397TIP3 H171765 1.324 6.590 10.976 0.0326 -0.9855 0.9950 38397TIP3 H271766 1.246 6.718 10.997 1.0647 -0.0645 -0.5825 38398TIP3 OH271767 1.175 1.391 4.240 -0.2088 0.5582 -0.5262 38398TIP3 H171768 1.249 1.437 4.200 0.2026 -0.7733 -1.3447 38398TIP3 H271769 1.141 1.335 4.170 -0.6648 -0.4174 0.4516 38399TIP3 OH271770 0.849 6.191 12.023 0.2348 -0.1655 0.3298 38399TIP3 H171771 0.870 6.279 11.994 1.1442 -0.1076 1.1113 38399TIP3 H271772 0.927 6.139 12.004 -1.1890 -1.4597 -2.5472 38400TIP3 OH271773 9.524 2.763 13.087 0.4265 -0.5791 0.4455 38400TIP3 H171774 9.521 2.852 13.052 -0.8709 -0.1495 1.5490 38400TIP3 H271775 9.489 2.771 13.176 0.2867 -2.1864 0.5664 38401TIP3 OH271776 9.050 6.208 10.144 0.7676 0.1798 -0.3930 38401TIP3 H171777 9.115 6.208 10.073 -0.5957 1.8187 -1.7240 38401TIP3 H271778 8.980 6.265 10.112 0.1460 1.0786 2.3539 38402TIP3 OH271779 3.321 0.251 1.987 -0.3798 0.4341 -0.0034 38402TIP3 H171780 3.359 0.272 2.072 -0.5339 0.7924 -0.0209 38402TIP3 H271781 3.238 0.208 2.007 0.4169 -1.1434 0.0488 38403TIP3 OH271782 6.867 5.029 13.432 0.1719 0.5470 0.6431 38403TIP3 H171783 6.860 4.937 13.459 1.8161 -0.0591 -0.7574 38403TIP3 H271784 6.787 5.046 13.383 0.9611 -1.0187 -1.3285 38404TIP3 OH271785 10.021 9.550 1.864 0.2327 -0.0078 0.4940 38404TIP3 H171786 10.042 9.510 1.948 1.7497 -0.1055 0.0978 38404TIP3 H271787 9.996 9.640 1.886 0.1831 -0.1628 1.0813 38405TIP3 OH271788 4.604 4.560 4.232 0.0629 -0.3676 -0.0967 38405TIP3 H171789 4.614 4.512 4.150 -0.9409 2.3710 -1.9934 38405TIP3 H271790 4.590 4.493 4.298 -0.7359 -2.6753 -2.4290 38406TIP3 OH271791 10.312 0.547 1.213 0.4349 -0.3739 0.2541 38406TIP3 H171792 10.397 0.555 1.171 0.2716 -1.1157 -0.2642 38406TIP3 H271793 10.290 0.635 1.243 0.0046 0.5135 -2.3798 38407TIP3 OH271794 8.021 6.230 1.486 -0.0953 0.1101 -0.4048 38407TIP3 H171795 7.954 6.214 1.553 0.2375 0.1951 -0.0460 38407TIP3 H271796 8.104 6.208 1.529 0.1247 0.1820 -0.7846 38408TIP3 OH271797 2.404 9.014 12.591 -0.4774 -0.0151 -0.8026 38408TIP3 H171798 2.489 9.055 12.576 -1.5113 2.9402 0.6024 38408TIP3 H271799 2.367 9.002 12.503 0.6616 0.2470 -1.3368 38409TIP3 OH271800 10.550 10.798 3.041 0.1781 -0.0560 -0.3661 38409TIP3 H171801 10.643 10.799 3.065 0.3528 0.3421 -1.0488 38409TIP3 H271802 10.527 10.705 3.039 -0.0256 -0.1392 1.9801 38410TIP3 OH271803 8.758 1.525 2.324 0.4868 0.4100 0.0234 38410TIP3 H171804 8.761 1.566 2.411 -1.0313 0.9298 -0.1530 38410TIP3 H271805 8.771 1.597 2.263 1.2101 0.0941 -0.2097 38411TIP3 OH271806 0.768 1.904 12.424 -0.0987 0.0495 -0.1160 38411TIP3 H171807 0.791 1.988 12.383 0.7492 -0.2918 -0.3559 38411TIP3 H271808 0.688 1.923 12.473 -2.5664 -0.0238 -3.7073 38412TIP3 OH271809 7.020 0.335 0.079 0.1719 0.8858 -0.6376 38412TIP3 H171810 7.100 0.284 0.081 -0.1827 0.1985 -2.3145 38412TIP3 H271811 7.043 0.418 0.120 1.8139 0.7903 -1.3123 38413TIP3 OH271812 6.267 6.989 2.461 0.3051 -0.4559 0.1616 38413TIP3 H171813 6.218 6.926 2.408 -1.2901 -1.4914 2.6641 38413TIP3 H271814 6.305 7.050 2.397 -2.0792 -1.1458 -2.0860 38414TIP3 OH271815 9.787 0.733 2.421 -0.0293 -0.2670 -0.6697 38414TIP3 H171816 9.797 0.663 2.486 -1.7579 0.1984 0.1549 38414TIP3 H271817 9.877 0.763 2.405 0.5525 -1.2252 0.5812 38415TIP3 OH271818 3.313 3.190 0.570 -0.6285 0.7008 -0.1319 38415TIP3 H171819 3.230 3.212 0.612 -0.3336 0.4977 0.5760 38415TIP3 H271820 3.296 3.109 0.523 -0.4943 -0.0843 1.1203 38416TIP3 OH271821 2.249 5.537 4.722 0.5584 0.1069 0.2700 38416TIP3 H171822 2.263 5.573 4.810 0.9667 -2.0921 1.1751 38416TIP3 H271823 2.155 5.544 4.707 0.5111 0.6714 0.8128 38417TIP3 OH271824 10.059 5.696 4.880 -0.0123 -0.6871 -0.1285 38417TIP3 H171825 10.061 5.681 4.786 -1.0043 -1.9166 0.0144 38417TIP3 H271826 9.990 5.761 4.893 1.5928 1.1630 -0.4006 38418TIP3 OH271827 10.306 10.241 3.117 -0.2244 -0.2908 -0.2227 38418TIP3 H171828 10.294 10.334 3.136 1.1089 -0.1070 -0.1691 38418TIP3 H271829 10.249 10.195 3.180 -0.2448 0.4628 0.3146 38419TIP3 OH271830 11.417 1.885 1.761 0.3889 -0.2242 0.4112 38419TIP3 H171831 11.354 1.831 1.809 -0.0091 -1.3200 -1.2470 38419TIP3 H271832 11.415 1.850 1.671 0.1557 2.5266 -0.7500 38420TIP3 OH271833 5.009 2.295 3.106 -0.2775 0.0939 -0.5333 38420TIP3 H171834 4.984 2.212 3.065 -0.2203 -0.6672 0.9050 38420TIP3 H271835 5.033 2.351 3.033 -0.1096 -1.2223 -1.5379 38421TIP3 OH271836 4.174 4.449 11.621 0.7511 -0.2582 0.3609 38421TIP3 H171837 4.129 4.367 11.601 1.4387 -0.2997 -1.1197 38421TIP3 H271838 4.169 4.500 11.540 1.1125 0.8033 0.9817 38422TIP3 OH271839 8.283 8.771 10.244 0.4445 -0.3146 0.4697 38422TIP3 H171840 8.327 8.854 10.227 0.7564 -0.7627 -1.0881 38422TIP3 H271841 8.194 8.795 10.268 0.5827 0.4786 0.2250 38423TIP3 OH271842 2.055 11.120 2.426 -0.3657 -0.1639 -0.0901 38423TIP3 H171843 2.069 11.158 2.339 -0.3567 5.0624 1.8629 38423TIP3 H271844 1.960 11.122 2.437 -0.3155 -0.0947 0.3266 38424TIP3 OH271845 3.086 7.171 1.954 -0.4393 -0.0152 -0.1880 38424TIP3 H171846 3.059 7.240 2.015 -1.1969 0.5729 -1.1610 38424TIP3 H271847 3.004 7.133 1.923 -0.0311 -2.2161 1.2505 38425TIP3 OH271848 10.019 5.506 2.115 0.4575 -0.2830 0.6842 38425TIP3 H171849 9.991 5.416 2.103 -0.9620 -0.1240 2.3200 38425TIP3 H271850 10.087 5.501 2.183 -0.3811 -0.0443 1.5580 38426TIP3 OH271851 2.288 0.436 3.215 -0.4798 -0.1414 -0.1361 38426TIP3 H171852 2.364 0.389 3.247 -0.9198 0.6629 2.2508 38426TIP3 H271853 2.230 0.368 3.182 -0.2161 -1.0939 1.3041 38427TIP3 OH271854 10.198 10.981 10.581 0.4216 -0.3783 -0.5833 38427TIP3 H171855 10.199 10.977 10.676 1.8834 -1.4822 -0.6073 38427TIP3 H271856 10.115 10.943 10.555 0.1191 -0.2865 0.2338 38428TIP3 OH271857 8.026 2.240 4.895 0.0455 -0.6513 -0.0095 38428TIP3 H171858 7.994 2.151 4.904 -1.6535 0.0302 1.1542 38428TIP3 H271859 7.993 2.269 4.810 -0.0154 -0.8809 -0.0647 38429TIP3 OH271860 0.884 1.813 0.673 -0.4470 -0.8799 0.4001 38429TIP3 H171861 0.896 1.882 0.608 1.0260 0.1853 1.7195 38429TIP3 H271862 0.838 1.855 0.745 -2.0608 -2.0396 0.0920 38430TIP3 OH271863 5.402 11.248 0.201 0.8752 0.2015 0.4698 38430TIP3 H171864 5.403 11.177 0.137 1.0414 2.0452 -1.7147 38430TIP3 H271865 5.489 11.287 0.194 0.3959 1.3554 0.7106 38431TIP3 OH271866 1.007 10.760 0.992 -0.3950 0.1774 -0.4704 38431TIP3 H171867 1.006 10.680 0.938 -1.7616 0.4559 -0.9149 38431TIP3 H271868 0.981 10.829 0.931 0.7646 0.9834 -0.0837 38432TIP3 OH271869 0.423 2.875 3.856 0.2300 -0.2750 -0.4793 38432TIP3 H171870 0.391 2.789 3.881 0.2550 -0.4428 -1.0207 38432TIP3 H271871 0.519 2.865 3.853 0.1888 -0.4502 -1.3444 38433TIP3 OH271872 10.825 3.506 0.101 0.0951 0.5253 0.6966 38433TIP3 H171873 10.887 3.507 0.174 1.2082 -2.5858 -0.0721 38433TIP3 H271874 10.879 3.500 0.023 -1.0745 -1.7745 -0.0325 38434TIP3 OH271875 2.160 6.450 4.183 0.3328 -0.1089 -0.2635 38434TIP3 H171876 2.203 6.368 4.157 1.5736 0.4487 -0.0167 38434TIP3 H271877 2.070 6.424 4.202 0.6166 -1.3624 -0.5129 38435TIP3 OH271878 2.032 6.233 3.586 -0.1361 -0.3959 -0.7602 38435TIP3 H171879 2.109 6.289 3.594 0.0056 -0.8275 1.8989 38435TIP3 H271880 1.991 6.235 3.673 -2.8687 -0.5949 -1.9406 38436TIP3 OH271881 9.978 5.705 10.783 -0.3195 -0.0992 -0.4632 38436TIP3 H171882 9.962 5.799 10.786 1.2017 0.1835 -0.7633 38436TIP3 H271883 9.939 5.672 10.864 -4.9785 0.0337 -2.2805 38437TIP3 OH271884 2.148 4.809 0.081 -0.3070 0.9412 0.4847 38437TIP3 H171885 2.195 4.767 0.153 -0.2532 0.2570 0.0624 38437TIP3 H271886 2.065 4.836 0.120 -0.3867 0.3426 0.7513 38438TIP3 OH271887 1.247 6.909 11.039 0.2215 -0.5932 -0.6444 38438TIP3 H171888 1.293 6.916 11.123 0.2497 -0.5241 -0.6652 38438TIP3 H271889 1.203 6.993 11.029 -1.3157 -1.2771 0.1798 38439TIP3 OH271890 3.311 5.297 5.086 -0.1927 0.3796 -0.2582 38439TIP3 H171891 3.386 5.352 5.066 -1.4792 2.1729 -0.3595 38439TIP3 H271892 3.268 5.341 5.159 0.1867 -1.9675 1.4992 38440TIP3 OH271893 5.785 5.901 4.203 -0.3643 0.3626 -0.5529 38440TIP3 H171894 5.794 5.834 4.135 -0.8337 0.9211 -1.1731 38440TIP3 H271895 5.693 5.927 4.199 -0.7253 -0.4998 1.1712 38441TIP3 OH271896 10.333 3.892 3.093 0.3893 -0.0208 0.7633 38441TIP3 H171897 10.331 3.796 3.096 0.4011 -0.0303 0.4837 38441TIP3 H271898 10.331 3.913 3.000 0.5489 0.2489 0.8209 38442TIP3 OH271899 11.393 3.776 1.674 -0.4899 -0.2225 -0.5999 38442TIP3 H171900 11.369 3.848 1.615 -1.0753 0.9066 0.9578 38442TIP3 H271901 11.472 3.805 1.718 -0.2515 -0.9039 -0.5625 38443TIP3 OH271902 1.369 2.473 13.586 0.8623 0.2134 0.0958 38443TIP3 H171903 1.375 2.463 13.491 0.0868 -0.7715 0.1339 38443TIP3 H271904 1.356 2.567 13.600 -1.7721 0.0815 -0.9619 38444TIP3 OH271905 10.262 8.873 3.879 -0.0402 0.0765 -0.0777 38444TIP3 H171906 10.315 8.795 3.898 0.8671 0.8438 0.6081 38444TIP3 H271907 10.286 8.897 3.789 0.7979 0.4354 0.2397 38445TIP3 OH271908 10.156 8.944 3.542 0.6032 0.2720 0.2656 38445TIP3 H171909 10.185 9.026 3.581 -0.4730 0.5651 0.4864 38445TIP3 H271910 10.061 8.946 3.550 0.5636 -1.0670 0.4154 38446TIP3 OH271911 7.903 3.546 1.146 -0.0106 -0.4506 -0.2947 38446TIP3 H171912 7.839 3.487 1.186 1.6826 -0.2834 2.9443 38446TIP3 H271913 7.943 3.493 1.076 -1.9145 -1.3818 -0.7455 38447TIP3 OH271914 5.919 0.827 9.687 -0.3300 -0.6224 0.0963 38447TIP3 H171915 5.922 0.740 9.647 0.2762 -0.6834 0.2688 38447TIP3 H271916 5.836 0.829 9.734 -0.5359 -0.9542 -0.2476 38448TIP3 OH271917 6.751 3.999 10.100 -0.3581 -0.3422 0.2778 38448TIP3 H171918 6.761 3.907 10.123 -0.1822 -0.3828 0.0384 38448TIP3 H271919 6.822 4.017 10.039 0.4394 0.2917 1.3443 38449TIP3 OH271920 11.425 6.051 3.505 0.1730 -0.0257 -0.2712 38449TIP3 H171921 11.513 6.040 3.542 -0.4430 -1.9249 0.7877 38449TIP3 H271922 11.399 5.963 3.478 -2.0584 0.1470 1.0402 38450TIP3 OH271923 10.546 6.517 5.084 0.4805 0.0749 0.3584 38450TIP3 H171924 10.451 6.524 5.079 0.4058 -0.7759 0.3505 38450TIP3 H271925 10.563 6.423 5.077 1.4380 0.3483 -1.7027 38451TIP3 OH271926 6.199 1.237 2.782 0.3226 0.4316 -0.2915 38451TIP3 H171927 6.206 1.152 2.825 -1.5896 -0.2009 -1.1107 38451TIP3 H271928 6.279 1.283 2.806 0.9236 -1.2054 1.0196 38452TIP3 OH271929 11.288 4.807 2.009 -0.1176 0.0203 0.3154 38452TIP3 H171930 11.328 4.867 2.072 0.8752 -0.7466 0.4337 38452TIP3 H271931 11.325 4.722 2.030 0.0731 -0.2887 -1.1757 38453TIP3 OH271932 4.470 8.361 0.347 -0.5374 0.0063 0.3849 38453TIP3 H171933 4.551 8.316 0.324 -1.9595 -1.8444 -1.4276 38453TIP3 H271934 4.475 8.374 0.442 1.3405 -1.1255 0.4826 38454TIP3 OH271935 6.556 7.157 3.937 -0.2299 0.3849 0.0400 38454TIP3 H171936 6.530 7.070 3.905 0.7088 0.2300 -0.3264 38454TIP3 H271937 6.615 7.139 4.009 -0.9243 0.7383 0.7095 38455TIP3 OH271938 4.750 8.687 12.091 -0.0671 0.0862 0.4228 38455TIP3 H171939 4.793 8.753 12.036 -1.4366 0.2218 -0.5286 38455TIP3 H271940 4.670 8.666 12.044 0.4907 -2.5501 0.5275 38456TIP3 OH271941 6.688 0.698 1.477 -0.0198 0.3510 -0.3145 38456TIP3 H171942 6.676 0.605 1.460 0.7600 0.3996 -1.2072 38456TIP3 H271943 6.756 0.701 1.545 0.7013 0.2857 -1.0225 38457TIP3 OH271944 0.208 4.810 10.907 0.0839 -0.2179 -0.2502 38457TIP3 H171945 0.269 4.863 10.855 0.4669 -0.4234 -0.0200 38457TIP3 H271946 0.213 4.848 10.995 -1.1309 0.6090 -0.5162 38458TIP3 OH271947 4.997 4.980 4.609 0.4782 -0.3890 0.0521 38458TIP3 H171948 4.903 4.981 4.630 0.3366 0.6791 -0.5690 38458TIP3 H271949 5.028 4.896 4.643 -0.8553 -1.1055 -0.4334 38459TIP3 OH271950 5.199 4.364 5.436 -0.0922 -0.1679 0.0202 38459TIP3 H171951 5.153 4.392 5.515 0.8262 2.1598 -0.2145 38459TIP3 H271952 5.282 4.329 5.468 0.9473 2.2011 0.0604 38460TIP3 OH271953 4.145 5.767 10.758 -0.1487 -0.3385 -0.2212 38460TIP3 H171954 4.068 5.720 10.728 -0.5194 0.6610 -0.8802 38460TIP3 H271955 4.122 5.796 10.846 -1.7806 2.5347 -1.4624 38461TIP3 OH271956 3.391 4.351 2.479 -0.1465 0.0723 -0.1713 38461TIP3 H171957 3.381 4.330 2.386 1.2810 0.6141 -0.4822 38461TIP3 H271958 3.483 4.379 2.487 0.0949 -1.0578 1.6117 38462TIP3 OH271959 6.391 1.897 0.625 0.3522 0.0908 -0.1780 38462TIP3 H171960 6.423 1.906 0.715 0.5976 -1.0568 -0.1394 38462TIP3 H271961 6.454 1.839 0.583 1.4629 2.2721 -1.7331 38463TIP3 OH271962 0.583 3.889 2.982 0.2153 -0.5257 0.1821 38463TIP3 H171963 0.597 3.874 3.076 0.6840 -2.1840 -0.1158 38463TIP3 H271964 0.559 3.803 2.948 1.9901 -0.4054 -1.5448 38464TIP3 OH271965 0.820 6.674 1.432 0.0683 -0.0119 -0.4826 38464TIP3 H171966 0.900 6.627 1.453 -0.5053 -0.9643 -0.3975 38464TIP3 H271967 0.791 6.636 1.349 -0.8707 -0.4329 0.0318 38465TIP3 OH271968 0.810 7.456 1.829 0.3358 -0.4348 -0.3277 38465TIP3 H171969 0.753 7.463 1.753 1.0272 -0.5957 -0.8740 38465TIP3 H271970 0.828 7.363 1.837 -0.4996 -0.5307 0.6237 38466TIP3 OH271971 10.353 4.089 2.545 0.0476 -0.0625 -0.2249 38466TIP3 H171972 10.290 4.110 2.476 -0.0540 0.0806 -0.0910 38466TIP3 H271973 10.399 4.012 2.513 -0.8893 -0.7811 0.1150 38467TIP3 OH271974 0.625 3.510 2.401 0.1878 -0.0936 -0.2471 38467TIP3 H171975 0.675 3.553 2.332 0.5851 -0.3071 -0.0921 38467TIP3 H271976 0.672 3.429 2.419 -0.2178 -0.3029 -0.1075 38468TIP3 OH271977 8.111 9.833 1.941 0.6183 0.5945 -0.2311 38468TIP3 H171978 8.106 9.785 2.024 0.0544 0.5639 -0.2782 38468TIP3 H271979 8.030 9.883 1.938 0.2749 0.0022 -1.1329 38469TIP3 OH271980 5.066 3.022 12.755 0.4961 0.2276 -0.1482 38469TIP3 H171981 5.125 2.946 12.761 0.1452 -0.0463 -0.1076 38469TIP3 H271982 5.008 3.012 12.831 -0.8762 -0.6014 -1.2761 38470TIP3 OH271983 4.271 7.497 4.980 -0.3218 0.3576 -0.0021 38470TIP3 H171984 4.225 7.581 4.974 -1.2259 -0.1832 -1.1574 38470TIP3 H271985 4.339 7.511 5.046 -0.9743 1.7451 0.4184 38471TIP3 OH271986 10.246 7.866 9.856 0.0841 -0.0957 -0.0950 38471TIP3 H171987 10.266 7.945 9.805 -0.6565 0.5406 0.5727 38471TIP3 H271988 10.227 7.800 9.790 -0.1592 0.5233 -0.6616 38472TIP3 OH271989 4.925 10.940 2.892 0.3099 0.2600 0.2025 38472TIP3 H171990 5.014 10.939 2.855 0.6971 2.2342 0.9294 38472TIP3 H271991 4.913 11.031 2.921 -0.9910 -0.5415 2.4092 38473TIP3 OH271992 8.753 4.386 0.193 0.6786 -0.2646 -0.0055 38473TIP3 H171993 8.780 4.424 0.277 1.2592 0.9459 -0.7060 38473TIP3 H271994 8.760 4.459 0.131 -0.9178 -0.8227 -0.8800 38474TIP3 OH271995 0.558 3.088 12.655 0.2535 0.3286 -0.1536 38474TIP3 H171996 0.545 3.081 12.560 -0.9575 0.1633 0.0191 38474TIP3 H271997 0.634 3.032 12.672 0.1935 -0.0115 -0.9625 38475TIP3 OH271998 2.893 6.507 4.944 -0.4148 0.5937 -0.2142 38475TIP3 H171999 2.872 6.562 5.020 -5.1449 -1.6444 0.4872 38475TIP3 H272000 2.893 6.418 4.979 2.6305 -0.2626 -2.0812 38476TIP3 OH272001 1.025 2.576 1.612 -0.0893 0.2124 -0.0124 38476TIP3 H172002 0.970 2.513 1.565 0.7940 0.3048 -1.2314 38476TIP3 H272003 0.964 2.629 1.663 -1.2978 1.1394 -2.2824 38477TIP3 OH272004 11.265 4.467 4.471 -0.3685 0.4033 0.1900 38477TIP3 H172005 11.359 4.477 4.456 -0.3454 0.4964 0.3944 38477TIP3 H272006 11.224 4.532 4.414 -0.4893 -1.7179 -2.3448 38478TIP3 OH272007 0.067 4.846 1.367 -0.1933 -0.3092 0.2570 38478TIP3 H172008 0.020 4.873 1.445 -1.8024 -0.8113 -0.5006 38478TIP3 H272009 -0.001 4.820 1.305 1.0099 0.4229 -1.4551 38479TIP3 OH272010 7.641 4.625 13.304 -0.1197 -0.2398 0.0522 38479TIP3 H172011 7.661 4.673 13.385 0.2577 0.8559 -0.6674 38479TIP3 H272012 7.596 4.546 13.334 -1.8817 1.1233 1.2370 38480TIP3 OH272013 9.139 9.299 10.443 -0.0711 -0.3010 0.1700 38480TIP3 H172014 9.110 9.330 10.528 -0.4947 -1.2295 0.3722 38480TIP3 H272015 9.059 9.292 10.391 -0.1963 -2.4739 0.5994 38481TIP3 OH272016 1.168 5.159 1.747 0.6057 -0.2353 0.2850 38481TIP3 H172017 1.101 5.215 1.707 -1.9186 -1.1248 2.9320 38481TIP3 H272018 1.233 5.220 1.782 -1.1335 1.0062 1.4950 38482TIP3 OH272019 9.574 5.117 4.260 0.1537 0.2325 -0.3013 38482TIP3 H172020 9.562 5.203 4.219 -0.1610 0.5268 0.3745 38482TIP3 H272021 9.556 5.133 4.353 0.6728 -0.4491 -0.0786 38483TIP3 OH272022 2.884 11.374 2.800 -0.0832 0.0470 -0.0335 38483TIP3 H172023 2.894 11.348 2.708 2.5388 -3.7624 1.0578 38483TIP3 H272024 2.799 11.340 2.825 -0.4383 0.3324 -0.8104 38484TIP3 OH272025 6.806 8.251 2.384 0.5571 0.2908 0.0149 38484TIP3 H172026 6.876 8.273 2.445 -0.3033 0.7524 0.8586 38484TIP3 H272027 6.805 8.156 2.381 -0.7909 0.1573 2.4299 38485TIP3 OH272028 1.318 5.467 4.694 -0.0291 0.7861 0.1105 38485TIP3 H172029 1.239 5.415 4.710 -0.1415 0.8418 -0.2522 38485TIP3 H272030 1.385 5.426 4.748 0.2646 -0.6536 -1.2516 38486TIP3 OH272031 1.370 3.468 2.762 0.4699 0.4280 0.1197 38486TIP3 H172032 1.424 3.547 2.774 1.5329 -0.5092 2.1910 38486TIP3 H272033 1.284 3.493 2.795 0.5867 0.9647 0.0300 38487TIP3 OH272034 0.617 1.328 3.441 -0.3317 -0.3900 -0.0220 38487TIP3 H172035 0.652 1.255 3.389 -0.3976 -1.6216 1.5766 38487TIP3 H272036 0.522 1.318 3.433 -0.3407 -0.1991 -0.1589 38488TIP3 OH272037 0.028 2.063 3.930 0.2977 -0.2635 -0.0834 38488TIP3 H172038 0.102 2.103 3.975 -0.1465 -0.2088 0.6255 38488TIP3 H272039 0.057 2.051 3.840 1.0176 0.1340 0.0921 38489TIP3 OH272040 3.625 5.858 13.037 0.1463 0.5288 -1.1710 38489TIP3 H172041 3.678 5.782 13.014 -0.6499 -1.0158 1.6490 38489TIP3 H272042 3.672 5.898 13.110 0.2849 2.5385 -2.2823 38490TIP3 OH272043 7.939 3.409 0.893 -0.6481 -0.5631 -0.1810 38490TIP3 H172044 7.864 3.459 0.859 0.1444 1.1077 0.4540 38490TIP3 H272045 7.973 3.363 0.816 -1.2011 0.1246 -0.8593 38491TIP3 OH272046 4.644 1.147 2.540 -0.2004 -0.0913 -0.4371 38491TIP3 H172047 4.637 1.083 2.470 -0.5243 0.2910 -0.7621 38491TIP3 H272048 4.662 1.230 2.495 -0.9069 0.2461 -0.1144 38492TIP3 OH272049 11.409 3.033 3.589 -0.0901 0.1585 0.6883 38492TIP3 H172050 11.317 3.050 3.567 -0.8589 -0.8881 2.8146 38492TIP3 H272051 11.446 3.120 3.603 -0.7941 0.5885 -0.0443 38493TIP3 OH272052 11.475 5.845 5.088 0.0743 0.1511 0.2481 38493TIP3 H172053 11.556 5.890 5.112 0.6802 -1.3563 1.2041 38493TIP3 H272054 11.411 5.873 5.154 -0.4293 1.8641 -0.8939 38494TIP3 OH272055 1.887 1.059 3.296 -0.5980 -0.5083 -0.0543 38494TIP3 H172056 1.852 1.101 3.375 0.5166 0.1392 0.1202 38494TIP3 H272057 1.939 0.986 3.330 -0.1033 -0.2187 -0.1832 38495TIP3 OH272058 11.620 2.752 4.167 1.1369 -0.0629 0.0660 38495TIP3 H172059 11.657 2.790 4.087 0.6795 -0.5647 -0.3934 38495TIP3 H272060 11.532 2.725 4.141 0.9768 -0.2039 0.7518 38496TIP3 OH272061 1.429 3.483 1.036 0.2300 0.4890 -0.1719 38496TIP3 H172062 1.461 3.406 1.083 -0.1635 0.6602 0.3863 38496TIP3 H272063 1.442 3.462 0.944 2.3125 0.7177 0.0291 38497TIP3 OH272064 9.971 4.104 12.719 -0.0347 0.0386 0.8475 38497TIP3 H172065 9.991 4.183 12.770 -1.5547 0.6341 0.5591 38497TIP3 H272066 9.924 4.137 12.643 -1.2663 -1.1952 1.0478 38498TIP3 OH272067 11.575 4.431 2.942 0.0079 -0.3707 -0.5381 38498TIP3 H172068 11.486 4.446 2.910 0.1261 0.4190 -0.5170 38498TIP3 H272069 11.566 4.430 3.038 0.3245 2.0225 -0.4179 38499TIP3 OH272070 2.241 5.107 4.553 -0.0063 -0.2042 -0.3635 38499TIP3 H172071 2.299 5.032 4.540 -1.7890 -2.0113 1.4237 38499TIP3 H272072 2.232 5.145 4.466 0.9566 -2.0717 -1.3516 38500TIP3 OH272073 10.309 5.644 8.739 -0.3719 -0.5762 -0.4610 38500TIP3 H172074 10.246 5.628 8.669 1.0912 0.0473 -1.9763 38500TIP3 H272075 10.384 5.588 8.718 0.8790 1.0427 -0.5078 38501TIP3 OH272076 9.130 11.335 2.740 0.1905 -0.5282 -0.4210 38501TIP3 H172077 9.226 11.333 2.746 0.3304 0.0327 -1.9779 38501TIP3 H272078 9.103 11.404 2.800 0.4935 -2.5986 2.2578 38502TIP3 OH272079 11.246 2.285 4.198 -0.5114 -0.0679 0.2751 38502TIP3 H172080 11.214 2.223 4.263 0.5902 0.8335 1.7419 38502TIP3 H272081 11.314 2.238 4.151 -0.5598 -0.3749 0.5113 38503TIP3 OH272082 9.474 2.488 13.043 0.3485 -0.1938 -0.0966 38503TIP3 H172083 9.505 2.577 13.056 -0.2963 0.2617 -1.4326 38503TIP3 H272084 9.436 2.463 13.127 -0.7388 1.3222 -0.0956 38504TIP3 OH272085 1.829 2.322 12.494 -0.0677 -0.0862 0.1767 38504TIP3 H172086 1.874 2.345 12.575 -0.0759 -0.6155 0.3401 38504TIP3 H272087 1.865 2.381 12.428 2.1914 -1.6503 -0.0986 38505TIP3 OH272088 5.239 8.338 13.576 0.1300 -0.3435 0.3665 38505TIP3 H172089 5.208 8.427 13.589 2.0291 0.4726 -0.3324 38505TIP3 H272090 5.199 8.310 13.494 -2.1109 -0.9526 1.5970 38506TIP3 OH272091 10.808 4.568 4.489 -0.0927 0.6692 0.3318 38506TIP3 H172092 10.772 4.506 4.426 1.2035 0.7256 -0.4865 38506TIP3 H272093 10.738 4.580 4.553 -1.5531 0.8209 -1.2237 38507TIP3 OH272094 1.810 9.700 4.803 0.4848 -0.0333 -0.5607 38507TIP3 H172095 1.852 9.617 4.780 0.4321 -0.1316 -0.3042 38507TIP3 H272096 1.748 9.677 4.872 0.1032 0.1324 -0.8446 38508TIP3 OH272097 1.591 6.383 12.594 -0.2869 0.1804 -0.5909 38508TIP3 H172098 1.599 6.474 12.624 -0.4378 0.1689 -0.5139 38508TIP3 H272099 1.506 6.355 12.628 0.9955 -0.9401 2.0291 38509TIP3 OH272100 0.160 2.143 1.332 0.8186 -0.1015 -0.0815 38509TIP3 H172101 0.245 2.178 1.359 2.5693 -2.6672 -1.8044 38509TIP3 H272102 0.143 2.072 1.394 -0.2453 0.5375 0.3913 38510TIP3 OH272103 1.813 4.476 2.469 -0.8774 -0.2135 0.0547 38510TIP3 H172104 1.755 4.400 2.472 1.7523 -2.6746 -3.1019 38510TIP3 H272105 1.794 4.518 2.385 0.6615 -0.0538 -0.2513 38511TIP3 OH272106 2.913 2.725 2.452 -0.5425 0.7657 0.9487 38511TIP3 H172107 2.929 2.664 2.524 0.6300 -0.4808 -0.3023 38511TIP3 H272108 2.998 2.737 2.411 -1.3338 0.7400 -0.7770 38512TIP3 OH272109 3.613 9.932 1.476 -0.2927 0.2371 0.1917 38512TIP3 H172110 3.680 9.915 1.543 -1.2099 0.2297 1.1277 38512TIP3 H272111 3.530 9.918 1.521 -0.9362 0.3446 -0.9320 38513TIP3 OH272112 6.097 9.553 12.606 0.2664 0.0152 0.4585 38513TIP3 H172113 6.185 9.554 12.567 0.2160 0.2126 0.3521 38513TIP3 H272114 6.038 9.573 12.534 -0.0753 -2.2675 0.0271 38514TIP3 OH272115 0.806 10.061 2.725 0.0469 -0.2570 0.4125 38514TIP3 H172116 0.865 9.989 2.702 0.5694 0.4629 -0.5984 38514TIP3 H272117 0.739 10.021 2.780 0.4545 -1.4622 0.0610 38515TIP3 OH272118 3.364 5.913 3.120 0.1778 0.1057 -0.2048 38515TIP3 H172119 3.352 5.904 3.215 0.2054 1.3186 -0.0576 38515TIP3 H272120 3.289 5.869 3.082 -2.5444 3.6209 0.5517 38516TIP3 OH272121 8.477 9.568 10.650 -0.2798 -0.0180 0.0420 38516TIP3 H172122 8.539 9.556 10.722 0.6247 -1.1777 -0.8963 38516TIP3 H272123 8.473 9.663 10.637 -0.9118 0.2740 1.9679 38517TIP3 OH272124 9.236 8.386 2.193 0.4457 0.4390 0.1700 38517TIP3 H172125 9.297 8.335 2.140 0.6575 1.3079 -0.4413 38517TIP3 H272126 9.276 8.390 2.280 0.5169 -0.2556 0.1760 38518TIP3 OH272127 2.618 5.305 1.138 -0.2709 0.2731 0.4520 38518TIP3 H172128 2.639 5.399 1.140 -0.1375 0.2478 0.2365 38518TIP3 H272129 2.700 5.261 1.157 0.3865 0.1149 -2.3704 38519TIP3 OH272130 3.811 7.654 1.730 0.6335 0.5965 0.8376 38519TIP3 H172131 3.751 7.654 1.655 0.2866 -1.5421 1.0549 38519TIP3 H272132 3.769 7.712 1.794 -1.6459 -1.3563 1.2494 38520TIP3 OH272133 5.377 9.679 4.131 0.1665 -0.6966 -0.6325 38520TIP3 H172134 5.408 9.725 4.053 0.8156 -0.8976 -0.5012 38520TIP3 H272135 5.457 9.647 4.173 -0.1252 -0.0901 0.4318 38521TIP3 OH272136 6.580 4.087 10.668 -0.0199 -0.0921 -0.2063 38521TIP3 H172137 6.519 4.132 10.610 0.0604 -0.2245 -0.3936 38521TIP3 H272138 6.548 3.997 10.673 0.7718 -0.4481 -1.1807 38522TIP3 OH272139 4.047 7.365 3.012 0.2979 0.0197 0.1421 38522TIP3 H172140 4.067 7.392 3.101 -1.0877 1.1826 0.1231 38522TIP3 H272141 3.991 7.433 2.977 -2.4718 -2.2834 -0.2885 38523TIP3 OH272142 0.412 4.128 5.101 -0.2019 0.0803 0.2022 38523TIP3 H172143 0.424 4.076 5.180 1.0044 0.9203 0.6033 38523TIP3 H272144 0.409 4.219 5.133 1.0907 0.4923 -0.7447 38524TIP3 OH272145 10.355 4.875 2.551 0.2779 -0.1498 0.1898 38524TIP3 H172146 10.348 4.794 2.601 -0.2034 -0.0512 0.2922 38524TIP3 H272147 10.423 4.925 2.596 0.4163 -0.4032 0.2616 38525TIP3 OH272148 9.167 4.648 2.819 -0.2362 0.5357 -0.5534 38525TIP3 H172149 9.231 4.677 2.885 -0.0790 -0.1839 -0.3694 38525TIP3 H272150 9.095 4.710 2.826 -0.9403 -0.4046 1.4229 38526TIP3 OH272151 2.044 7.248 0.241 0.0132 0.2111 0.0964 38526TIP3 H172152 1.990 7.187 0.190 -1.1067 1.7089 -0.5869 38526TIP3 H272153 2.133 7.216 0.230 -0.1516 0.4803 -2.9027 38527TIP3 OH272154 11.493 10.744 4.491 -0.3769 0.3171 -0.1873 38527TIP3 H172155 11.576 10.706 4.461 -0.0149 1.6406 -0.9274 38527TIP3 H272156 11.513 10.836 4.507 -1.7823 0.7371 -0.7076 38528TIP3 OH272157 10.109 7.899 12.895 -0.3179 -0.6320 -0.1765 38528TIP3 H172158 10.016 7.889 12.873 -0.3893 -1.6074 0.4597 38528TIP3 H272159 10.146 7.952 12.824 -2.0365 2.8160 1.3067 38529TIP3 OH272160 3.130 10.750 1.195 -0.1903 0.4152 -0.0836 38529TIP3 H172161 3.147 10.842 1.219 -2.1036 1.0415 -0.9189 38529TIP3 H272162 3.087 10.713 1.272 2.2316 -0.3918 0.9838 38530TIP3 OH272163 5.702 8.415 3.989 0.2032 0.4492 -0.0441 38530TIP3 H172164 5.761 8.482 4.022 -0.3516 0.9884 -0.1250 38530TIP3 H272165 5.614 8.450 4.005 -0.1340 -0.8251 1.1228 38531TIP3 OH272166 5.531 7.039 1.524 -0.7136 0.7092 -0.2439 38531TIP3 H172167 5.575 6.956 1.504 -2.6514 -0.0209 -1.8812 38531TIP3 H272168 5.524 7.083 1.439 -3.0024 0.8004 -0.0803 38532TIP3 OH272169 9.575 7.483 11.359 -0.5404 -0.0903 0.0394 38532TIP3 H172170 9.620 7.461 11.278 -1.6949 -0.6855 -0.4729 38532TIP3 H272171 9.498 7.532 11.331 -0.4250 0.5714 0.8524 38533TIP3 OH272172 3.923 7.106 11.254 -0.1015 -0.1980 0.0987 38533TIP3 H172173 3.919 7.144 11.167 1.1792 -1.4715 -0.5455 38533TIP3 H272174 3.983 7.162 11.302 -0.2917 0.1163 -0.0271 38534TIP3 OH272175 1.709 8.343 2.247 0.1568 0.1866 0.1815 38534TIP3 H172176 1.640 8.371 2.186 0.1404 1.1027 0.5946 38534TIP3 H272177 1.789 8.341 2.193 0.5629 3.0367 0.4787 38535TIP3 OH272178 4.944 2.284 4.551 -0.2236 0.2785 -0.2904 38535TIP3 H172179 5.024 2.272 4.601 -0.2934 0.9517 0.0006 38535TIP3 H272180 4.883 2.218 4.584 -0.3733 0.9090 0.7392 38536TIP3 OH272181 7.334 11.346 11.897 0.0796 -0.9444 -0.5691 38536TIP3 H172182 7.276 11.316 11.967 -0.4421 -2.8207 -1.7179 38536TIP3 H272183 7.418 11.303 11.915 0.0012 -1.2740 -0.9550 38537TIP3 OH272184 0.510 4.148 2.939 -0.2549 -0.2929 -0.9679 38537TIP3 H172185 0.523 4.054 2.948 -2.1819 -0.8443 -3.0390 38537TIP3 H272186 0.475 4.176 3.024 -0.5080 -1.6093 -0.6170 38538TIP3 OH272187 3.665 6.111 0.082 -0.3558 1.1565 -0.1598 38538TIP3 H172188 3.666 6.192 0.134 -0.1058 -0.6365 2.9173 38538TIP3 H272189 3.757 6.084 0.079 -0.6075 0.2131 0.2329 38539TIP3 OH272190 1.385 5.563 4.389 -0.5756 -0.0999 0.1359 38539TIP3 H172191 1.478 5.582 4.397 -0.3996 -0.3133 -1.2095 38539TIP3 H272192 1.360 5.531 4.476 1.1393 -2.2242 -0.0698 38540TIP3 OH272193 3.250 5.068 5.360 0.2143 -0.8334 0.0318 38540TIP3 H172194 3.191 5.054 5.285 -0.5521 -0.3488 0.5395 38540TIP3 H272195 3.213 5.142 5.406 2.0330 0.4045 -0.4147 38541TIP3 OH272196 1.988 4.918 0.666 -0.0552 -0.0966 -0.4368 38541TIP3 H172197 1.983 4.885 0.755 -0.8011 0.7801 -0.1409 38541TIP3 H272198 2.080 4.905 0.641 0.3538 0.3816 0.7482 38542TIP3 OH272199 11.355 2.037 12.694 -0.4828 -0.3669 -0.1512 38542TIP3 H172200 11.260 2.031 12.708 -0.9386 -0.5391 -2.7607 38542TIP3 H272201 11.387 1.950 12.716 -1.1090 -0.6582 -0.3532 38543TIP3 OH272202 11.281 4.042 2.224 -0.1108 -0.4068 1.3548 38543TIP3 H172203 11.262 4.102 2.297 1.8496 2.5569 -0.3743 38543TIP3 H272204 11.371 4.061 2.200 -1.1102 0.0000 -2.8620 38544TIP3 OH272205 6.271 2.073 4.174 -0.5386 0.5952 -0.0424 38544TIP3 H172206 6.216 2.067 4.096 -1.5522 0.4285 0.6673 38544TIP3 H272207 6.218 2.122 4.237 0.0224 0.2170 0.7383 38545TIP3 OH272208 2.675 4.704 3.026 0.5230 -0.3053 -1.3914 38545TIP3 H172209 2.582 4.687 3.041 0.6315 0.9054 1.4583 38545TIP3 H272210 2.716 4.618 3.027 -0.3275 -0.7315 -0.2080 38546TIP3 OH272211 1.947 3.385 0.477 -0.3951 -0.1772 -0.0603 38546TIP3 H172212 2.013 3.427 0.532 -0.9407 -0.0441 0.5111 38546TIP3 H272213 1.939 3.296 0.513 0.5208 -0.6880 -1.0578 38547TIP3 OH272214 3.084 4.289 4.301 0.0039 0.0666 -0.5282 38547TIP3 H172215 3.143 4.353 4.340 -0.1641 -1.7911 3.1991 38547TIP3 H272216 3.007 4.340 4.277 0.8581 1.6428 -0.0660 38548TIP3 OH272217 0.006 8.709 4.270 -0.1342 0.2520 0.2032 38548TIP3 H172218 -0.019 8.659 4.348 -0.5935 -2.1579 -1.3814 38548TIP3 H272219 0.098 8.733 4.286 0.0875 -1.0424 1.0858 38549TIP3 OH272220 8.664 1.378 0.943 -0.4602 0.1957 -0.6593 38549TIP3 H172221 8.584 1.430 0.945 -0.1628 0.7140 -1.6735 38549TIP3 H272222 8.695 1.384 0.853 2.6443 3.0171 0.3689 38550TIP3 OH272223 2.509 4.171 1.303 -0.0562 0.6717 0.3657 38550TIP3 H172224 2.532 4.232 1.233 0.2896 0.6924 0.4972 38550TIP3 H272225 2.580 4.107 1.304 0.4319 1.2036 1.3137 38551TIP3 OH272226 4.759 0.696 13.184 -0.1669 -0.8269 0.8904 38551TIP3 H172227 4.809 0.766 13.226 -0.8655 0.2479 -0.0442 38551TIP3 H272228 4.825 0.645 13.136 0.1746 -0.0161 0.4842 38552TIP3 OH272229 1.301 0.722 1.663 0.0549 0.1468 0.0159 38552TIP3 H172230 1.226 0.682 1.706 1.0196 -2.1629 -0.2785 38552TIP3 H272231 1.298 0.688 1.573 1.7934 -0.6282 0.1998 38553TIP3 OH272232 5.834 11.380 3.478 -0.1949 0.2167 -0.5079 38553TIP3 H172233 5.810 11.341 3.394 -0.0759 -1.0724 0.0393 38553TIP3 H272234 5.787 11.464 3.479 -1.1616 -0.2882 -1.3399 38554TIP3 OH272235 7.052 5.996 9.383 0.1767 -0.3294 -0.0340 38554TIP3 H172236 7.061 5.903 9.364 0.4170 -0.6278 1.3997 38554TIP3 H272237 7.106 6.010 9.461 -0.3585 0.8746 0.1449 38555TIP3 OH272238 3.698 6.715 4.222 0.7048 -0.1424 -0.2488 38555TIP3 H172239 3.748 6.668 4.156 0.1849 0.7442 -1.3097 38555TIP3 H272240 3.614 6.733 4.180 -0.1023 -0.6112 1.0943 38556TIP3 OH272241 2.884 4.652 5.264 0.1608 0.1853 -0.0306 38556TIP3 H172242 2.968 4.667 5.220 0.4882 -0.1250 0.4812 38556TIP3 H272243 2.894 4.568 5.308 -0.9957 -0.6350 -1.2782 38557TIP3 OH272244 10.561 5.295 5.237 -0.1163 0.1942 0.0452 38557TIP3 H172245 10.648 5.255 5.232 0.0725 0.6271 -0.1595 38557TIP3 H272246 10.502 5.226 5.206 0.5029 1.0292 -3.3366 38558TIP3 OH272247 11.203 0.124 12.077 -0.7615 -0.0895 -0.1372 38558TIP3 H172248 11.129 0.162 12.030 -0.5707 -0.2483 -0.5644 38558TIP3 H272249 11.163 0.076 12.150 -1.0890 -0.2979 -0.4524 38559TIP3 OH272250 11.203 6.653 2.648 0.2469 -0.1986 0.0068 38559TIP3 H172251 11.181 6.739 2.682 -0.3597 0.4196 -1.8333 38559TIP3 H272252 11.154 6.592 2.703 -0.9557 0.7618 0.0404 38560TIP3 OH272253 8.341 1.799 1.072 -0.1573 -0.3164 0.5792 38560TIP3 H172254 8.428 1.830 1.049 0.2024 -0.0353 2.2036 38560TIP3 H272255 8.316 1.852 1.148 -2.3998 0.6984 -0.7644 38561TIP3 OH272256 11.051 2.383 2.515 -0.1093 -0.7076 -0.1697 38561TIP3 H172257 11.073 2.470 2.482 -1.5846 0.2233 1.1631 38561TIP3 H272258 10.981 2.351 2.458 0.4251 -1.0469 -0.6526 38562TIP3 OH272259 8.072 6.698 1.281 0.4252 -0.1804 -0.0648 38562TIP3 H172260 8.030 6.753 1.215 -0.0929 -1.0774 -0.4973 38562TIP3 H272261 8.163 6.694 1.254 0.1586 -0.7783 -0.9034 38563TIP3 OH272262 3.775 2.093 3.639 -0.4720 0.0034 0.3305 38563TIP3 H172263 3.814 2.115 3.724 -0.6261 0.7531 0.2221 38563TIP3 H272264 3.847 2.054 3.589 -0.4564 -0.7181 0.9026 38564TIP3 OH272265 3.606 9.353 3.967 -0.4489 0.0943 -0.1997 38564TIP3 H172266 3.692 9.319 3.993 0.3495 -0.9110 -3.6160 38564TIP3 H272267 3.627 9.434 3.919 -1.7369 1.4775 1.4551 38565TIP3 OH272268 0.635 9.887 1.779 -0.5535 0.5624 0.1098 38565TIP3 H172269 0.616 9.801 1.742 -1.1923 0.4027 0.7895 38565TIP3 H272270 0.723 9.908 1.747 0.5429 -1.3068 1.6580 38566TIP3 OH272271 10.936 3.023 3.623 -0.4123 0.2844 1.0467 38566TIP3 H172272 10.930 2.929 3.607 1.0365 0.3818 -0.3041 38566TIP3 H272273 10.846 3.055 3.612 -0.5097 -0.5724 -1.2280 38567TIP3 OH272274 2.675 6.206 11.326 0.2586 0.1353 0.0420 38567TIP3 H172275 2.667 6.205 11.421 1.6560 0.8852 0.1940 38567TIP3 H272276 2.762 6.170 11.308 -0.4304 -1.0968 -1.0378 38568TIP3 OH272277 11.528 5.567 3.145 -0.5823 0.2638 -0.2292 38568TIP3 H172278 11.541 5.524 3.061 1.5462 0.2732 0.0410 38568TIP3 H272279 11.465 5.637 3.127 -2.2676 -1.4136 -1.1841 38569TIP3 OH272280 9.922 10.614 3.474 -0.2474 -0.3310 -0.0315 38569TIP3 H172281 9.942 10.652 3.560 3.1015 -1.2470 -0.2737 38569TIP3 H272282 9.897 10.523 3.493 0.3753 -0.4988 -0.0043 38570TIP3 OH272283 4.991 2.435 2.236 -0.4220 -0.8366 0.1614 38570TIP3 H172284 5.052 2.468 2.171 -0.8990 -1.1054 -0.4336 38570TIP3 H272285 4.930 2.508 2.250 -0.7777 -1.0452 -0.2760 38571TIP3 OH272286 2.269 4.546 9.407 0.2194 1.0176 0.6796 38571TIP3 H172287 2.345 4.592 9.372 1.1446 -1.0838 -0.2805 38571TIP3 H272288 2.214 4.530 9.330 -0.0057 0.4064 0.9627 38572TIP3 OH272289 2.574 6.482 4.513 0.1138 -0.1880 -0.8608 38572TIP3 H172290 2.658 6.480 4.558 0.8906 1.7773 -2.0686 38572TIP3 H272291 2.538 6.394 4.524 0.4956 -0.0056 3.0160 38573TIP3 OH272292 3.193 5.123 0.045 0.1833 -0.1830 0.4583 38573TIP3 H172293 3.148 5.176 -0.021 -1.7039 -1.7398 0.4317 38573TIP3 H272294 3.275 5.097 0.003 -1.0551 -1.2940 -1.3856 38574TIP3 OH272295 3.877 3.969 0.678 0.5080 0.3666 0.1937 38574TIP3 H172296 3.828 3.999 0.755 2.1252 -1.4269 2.0472 38574TIP3 H272297 3.840 3.884 0.657 -1.3122 1.6590 -2.4555 38575TIP3 OH272298 2.147 8.659 13.470 0.5249 -0.0083 -0.1302 38575TIP3 H172299 2.157 8.751 13.444 2.7665 -0.1515 0.0573 38575TIP3 H272300 2.223 8.615 13.433 -0.8508 -1.9502 -0.7617 38576TIP3 OH272301 2.846 5.386 2.037 -0.3132 0.0629 -0.1208 38576TIP3 H172302 2.905 5.402 2.111 -0.9668 1.3312 0.1609 38576TIP3 H272303 2.761 5.367 2.077 -0.3330 -0.7710 -0.5342 38577TIP3 OH272304 4.393 3.586 1.585 -0.3212 -1.1267 -0.0095 38577TIP3 H172305 4.394 3.632 1.669 -0.1099 1.1103 -1.1731 38577TIP3 H272306 4.302 3.559 1.573 -0.9128 0.7912 -0.1754 38578TIP3 OH272307 2.278 0.520 5.344 -0.3112 -0.0206 0.3023 38578TIP3 H172308 2.336 0.464 5.293 -2.0726 -1.8789 0.2074 38578TIP3 H272309 2.317 0.607 5.337 0.0705 -0.3256 -3.4431 38579TIP3 OH272310 4.192 6.430 12.406 -0.2318 -0.2562 -0.3818 38579TIP3 H172311 4.155 6.510 12.368 0.3211 -1.6982 -4.5694 38579TIP3 H272312 4.284 6.452 12.424 -0.6082 0.6004 0.5610 38580TIP3 OH272313 8.823 2.248 3.383 -0.8087 0.1601 -0.2388 38580TIP3 H172314 8.844 2.159 3.353 -4.1166 -2.0210 3.0782 38580TIP3 H272315 8.751 2.275 3.326 -0.1440 0.5726 -0.9094 38581TIP3 OH272316 1.815 5.340 2.886 0.3658 0.0233 -0.2445 38581TIP3 H172317 1.791 5.379 2.970 -0.5051 0.9699 -0.9081 38581TIP3 H272318 1.748 5.273 2.871 0.8141 -0.4969 0.0436 38582TIP3 OH272319 9.260 3.956 2.169 1.1068 0.0668 0.0068 38582TIP3 H172320 9.341 3.927 2.126 -0.4419 -0.9225 -2.4668 38582TIP3 H272321 9.191 3.905 2.126 -0.9521 1.6868 1.2409 38583TIP3 OH272322 4.008 0.799 4.917 -0.1584 0.4110 0.2644 38583TIP3 H172323 4.042 0.867 4.859 -1.0240 0.3842 -0.3007 38583TIP3 H272324 4.014 0.719 4.864 -1.0573 0.4032 0.1701 38584TIP3 OH272325 1.485 7.479 12.897 -0.0382 -0.7986 0.0541 38584TIP3 H172326 1.451 7.556 12.943 0.8143 -0.1608 -0.3677 38584TIP3 H272327 1.552 7.513 12.838 1.4021 -2.0129 0.9058 38585TIP3 OH272328 0.255 10.639 2.841 0.5541 -0.1281 0.1756 38585TIP3 H172329 0.251 10.544 2.850 0.6283 -0.1338 0.1458 38585TIP3 H272330 0.348 10.658 2.825 0.5073 -0.0695 -0.0281 38586TIP3 OH272331 2.924 8.065 0.296 -0.6070 0.0938 0.2116 38586TIP3 H172332 2.985 8.134 0.322 -0.0284 -0.5399 0.5685 38586TIP3 H272333 2.864 8.058 0.370 -0.5611 0.0935 0.2489 38587TIP3 OH272334 0.402 5.757 5.423 -0.1376 -0.0452 0.2891 38587TIP3 H172335 0.312 5.770 5.452 -0.2500 -1.2835 0.5512 38587TIP3 H272336 0.420 5.664 5.440 0.8426 -0.0671 -0.7145 38588TIP3 OH272337 9.176 4.065 1.248 0.1253 0.1392 0.0218 38588TIP3 H172338 9.174 3.970 1.237 -1.1853 0.3733 -2.5105 38588TIP3 H272339 9.269 4.087 1.247 0.4353 -1.0823 0.2137 38589TIP3 OH272340 11.297 3.958 11.762 -0.4801 0.7260 -0.1573 38589TIP3 H172341 11.342 3.997 11.837 -0.9739 0.2868 0.3769 38589TIP3 H272342 11.229 4.021 11.739 0.7507 1.6844 -1.3544 38590TIP3 OH272343 0.355 7.108 3.413 -0.5632 -0.1820 -0.0241 38590TIP3 H172344 0.312 7.023 3.410 -2.2366 0.6255 0.2162 38590TIP3 H272345 0.394 7.111 3.501 -2.3044 0.1202 0.7726 38591TIP3 OH272346 0.279 11.346 11.787 0.0298 0.2817 0.0939 38591TIP3 H172347 0.352 11.333 11.727 0.2402 0.5077 0.3007 38591TIP3 H272348 0.280 11.439 11.807 -1.6666 0.7258 -1.6241 38592TIP3 OH272349 11.099 6.580 12.829 0.4304 0.4991 0.6465 38592TIP3 H172350 11.148 6.529 12.894 1.8563 -0.5558 -1.1305 38592TIP3 H272351 11.123 6.540 12.745 -1.8964 1.3296 -0.5007 38593TIP3 OH272352 6.638 4.748 3.782 0.3055 0.3052 0.4663 38593TIP3 H172353 6.712 4.745 3.722 -0.3520 0.9048 -0.3934 38593TIP3 H272354 6.655 4.824 3.838 -0.3683 1.3826 -0.7193 38594TIP3 OH272355 3.970 3.946 4.086 0.1779 -0.1828 0.2124 38594TIP3 H172356 3.907 3.876 4.104 1.1540 -0.6625 2.0590 38594TIP3 H272357 3.922 4.026 4.105 -0.6693 -0.3654 -1.0292 38595TIP3 OH272358 9.533 1.063 8.737 -0.1413 -0.1510 0.3099 38595TIP3 H172359 9.507 1.009 8.662 0.2038 0.0014 0.0818 38595TIP3 H272360 9.458 1.121 8.751 -0.8734 -1.2307 1.0798 38596TIP3 OH272361 3.671 8.530 1.617 -0.3010 0.6740 -0.0847 38596TIP3 H172362 3.692 8.440 1.643 -0.2034 1.0215 1.0888 38596TIP3 H272363 3.578 8.539 1.638 -0.2650 0.9028 -0.0248 38597TIP3 OH272364 1.885 4.964 3.023 0.2207 -0.1803 -0.4997 38597TIP3 H172365 1.941 4.907 2.971 -0.6744 -1.6865 0.1090 38597TIP3 H272366 1.814 4.907 3.053 -2.4432 1.8979 -2.3435 38598TIP3 OH272367 11.128 2.307 3.808 0.5197 -0.6076 -0.4104 38598TIP3 H172368 11.079 2.229 3.781 -1.6913 1.2472 -2.1948 38598TIP3 H272369 11.207 2.305 3.755 0.7265 -1.8517 -0.0916 38599TIP3 OH272370 4.745 11.370 12.579 0.3625 -0.1723 0.4077 38599TIP3 H172371 4.794 11.387 12.499 -1.2894 -0.0989 -0.6353 38599TIP3 H272372 4.653 11.381 12.554 -0.1576 1.2879 2.6582 38600TIP3 OH272373 5.963 4.238 2.989 -0.1752 -1.1082 -0.1044 38600TIP3 H172374 6.047 4.202 3.016 -0.7839 -1.7314 1.0241 38600TIP3 H272375 5.919 4.166 2.944 -1.0556 -1.5838 1.4291 38601TIP3 OH272376 0.610 7.696 4.540 -0.0579 -0.0296 0.4819 38601TIP3 H172377 0.523 7.735 4.528 -0.0312 1.0257 2.9745 38601TIP3 H272378 0.593 7.607 4.568 -0.3928 0.3430 1.5080 38602TIP3 OH272379 4.353 4.885 4.437 -0.0610 -0.0303 -0.1871 38602TIP3 H172380 4.387 4.971 4.464 -1.2054 0.4008 -0.0226 38602TIP3 H272381 4.383 4.874 4.347 3.1513 -1.1295 0.8828 38603TIP3 OH272382 10.860 2.746 3.624 -0.3991 -0.1888 -0.0909 38603TIP3 H172383 10.804 2.745 3.702 -1.3489 -2.9555 -0.6904 38603TIP3 H272384 10.939 2.700 3.650 -0.3760 -0.4003 -0.5237 38604TIP3 OH272385 0.679 6.000 10.485 0.3202 0.0996 0.6919 38604TIP3 H172386 0.680 6.077 10.541 -2.1885 1.2485 -0.6466 38604TIP3 H272387 0.613 6.020 10.418 0.8390 -2.5014 -0.7480 38605TIP3 OH272388 10.777 4.318 4.752 0.1552 0.4708 -0.3872 38605TIP3 H172389 10.719 4.392 4.732 -1.1940 0.1466 2.0224 38605TIP3 H272390 10.863 4.358 4.767 -0.3310 1.4242 -0.1016 38606TIP3 OH272391 5.633 3.237 3.437 -0.1024 0.3968 -0.4466 38606TIP3 H172392 5.643 3.319 3.389 -1.1622 1.0341 0.3829 38606TIP3 H272393 5.618 3.264 3.527 -1.2634 -0.6938 -0.2935 38607TIP3 OH272394 10.636 7.570 12.761 0.0872 0.2680 -0.7442 38607TIP3 H172395 10.645 7.638 12.695 -2.3210 1.4295 0.0144 38607TIP3 H272396 10.572 7.509 12.724 -0.4255 0.3259 0.0207 38608TIP3 OH272397 1.987 10.909 4.245 -0.4508 0.2469 0.4627 38608TIP3 H172398 2.063 10.923 4.188 -0.4880 -1.3811 -0.0354 38608TIP3 H272399 2.021 10.924 4.334 0.9009 -1.8539 0.3894 38609TIP3 OH272400 5.610 0.805 1.053 -0.3910 -1.1253 0.1508 38609TIP3 H172401 5.532 0.835 1.101 0.7294 -0.9526 1.9387 38609TIP3 H272402 5.629 0.876 0.992 1.4501 1.5048 3.4179 38610TIP3 OH272403 3.040 4.589 0.428 0.8616 0.0545 0.1713 38610TIP3 H172404 3.058 4.635 0.510 1.1303 0.1323 0.0689 38610TIP3 H272405 2.977 4.644 0.382 -2.5423 -1.8934 2.0904 38611TIP3 OH272406 4.542 6.644 4.531 0.3549 -0.3156 -0.4814 38611TIP3 H172407 4.462 6.599 4.559 0.2871 0.8578 1.4103 38611TIP3 H272408 4.527 6.662 4.438 -0.2566 -2.7418 -0.9231 38612TIP3 OH272409 4.352 0.594 12.043 -0.4821 -0.1089 0.3604 38612TIP3 H172410 4.353 0.642 12.126 -0.2833 0.3114 0.1185 38612TIP3 H272411 4.310 0.511 12.064 1.0840 -0.7046 1.2659 38613TIP3 OH272412 2.312 7.108 0.374 0.5120 -0.6406 -0.0258 38613TIP3 H172413 2.309 7.076 0.284 -0.1690 0.2772 -0.3441 38613TIP3 H272414 2.308 7.203 0.366 -2.6987 -0.5467 1.0224 38614TIP3 OH272415 2.890 7.700 1.858 0.3501 -0.3215 -0.0576 38614TIP3 H172416 2.939 7.722 1.938 -0.0669 -0.0056 0.1162 38614TIP3 H272417 2.871 7.785 1.818 2.0228 -0.5364 -1.3949 38615TIP3 OH272418 10.727 2.110 4.935 0.4342 0.0513 -0.2602 38615TIP3 H172419 10.778 2.029 4.936 -0.1231 -0.3190 -1.2319 38615TIP3 H272420 10.779 2.172 4.987 1.3384 -0.6305 -0.3411 38616TIP3 OH272421 2.968 5.049 5.374 0.2510 0.0472 0.5867 38616TIP3 H172422 2.906 5.064 5.302 3.3622 0.7288 -2.2177 38616TIP3 H272423 2.960 4.956 5.394 -0.6564 -0.1996 -0.7734 38617TIP3 OH272424 10.000 11.468 11.959 -0.2624 0.2433 -0.6155 38617TIP3 H172425 10.047 11.552 11.956 -1.5279 0.9446 -1.5199 38617TIP3 H272426 9.924 11.481 11.902 -0.4917 -1.5228 -0.7568 38618TIP3 OH272427 1.716 9.452 3.214 0.3354 -0.0765 0.1442 38618TIP3 H172428 1.663 9.481 3.140 1.2085 2.1329 0.2897 38618TIP3 H272429 1.767 9.378 3.180 -1.6806 -1.2868 -0.4176 38619TIP3 OH272430 3.883 5.786 5.191 0.6437 0.0017 0.6960 38619TIP3 H172431 3.868 5.775 5.285 1.2082 -0.1573 0.7713 38619TIP3 H272432 3.863 5.701 5.152 0.8172 -0.0541 0.7276 38620TIP3 OH272433 9.557 3.461 2.655 -0.6990 0.1889 -0.6102 38620TIP3 H172434 9.616 3.397 2.694 0.6195 0.4724 -2.0423 38620TIP3 H272435 9.478 3.457 2.708 0.3310 -0.7396 0.9129 38621TIP3 OH272436 4.285 9.699 1.713 -0.1465 -1.2100 0.3462 38621TIP3 H172437 4.357 9.644 1.746 2.8966 1.1816 -1.8036 38621TIP3 H272438 4.245 9.735 1.792 1.3043 -2.2794 1.6355 38622TIP3 OH272439 11.050 9.141 4.644 -0.0422 0.2756 -0.5499 38622TIP3 H172440 11.053 9.046 4.650 -1.1632 0.1477 -1.6305 38622TIP3 H272441 10.981 9.167 4.706 -1.5687 0.1359 -2.1209 38623TIP3 OH272442 2.085 2.965 1.236 0.5550 -0.1031 -0.5447 38623TIP3 H172443 2.068 2.918 1.318 2.0504 -0.2824 -0.3121 38623TIP3 H272444 2.118 3.050 1.263 2.0925 -0.5480 -0.9218 38624TIP3 OH272445 3.594 3.978 2.571 -0.1372 -0.2954 -0.4926 38624TIP3 H172446 3.507 3.954 2.603 0.2603 -0.5381 0.4254 38624TIP3 H272447 3.590 4.073 2.559 -0.8313 -0.4299 -1.4195 38625TIP3 OH272448 4.348 8.813 3.557 -0.3521 0.2557 -0.1020 38625TIP3 H172449 4.399 8.793 3.479 -0.4100 -1.5575 0.2683 38625TIP3 H272450 4.284 8.878 3.528 -0.4142 -0.4250 -1.6003 38626TIP3 OH272451 10.912 10.151 12.745 0.2812 -0.0065 0.2692 38626TIP3 H172452 10.988 10.111 12.787 0.5066 0.6889 0.5426 38626TIP3 H272453 10.945 10.235 12.711 0.0243 -0.4211 -1.0374 38627TIP3 OH272454 1.915 3.030 11.331 0.3697 -0.2380 0.2092 38627TIP3 H172455 1.838 3.084 11.343 0.0047 -0.4355 -1.0556 38627TIP3 H272456 1.977 3.060 11.397 -0.5174 0.4223 0.7514 38628TIP3 OH272457 2.120 7.604 2.343 0.0085 -0.2633 -0.0925 38628TIP3 H172458 2.047 7.655 2.378 -0.9165 0.4579 -2.7882 38628TIP3 H272459 2.078 7.539 2.287 1.3496 -1.9181 0.7489 38629TIP3 OH272460 5.682 4.414 4.307 0.6542 0.2367 -0.1849 38629TIP3 H172461 5.629 4.358 4.250 -1.1053 2.4640 -0.8743 38629TIP3 H272462 5.652 4.393 4.396 0.5685 -0.4231 -0.3605 38630TIP3 OH272463 3.580 7.696 12.800 0.5691 0.1798 -0.1433 38630TIP3 H172464 3.494 7.709 12.760 0.8088 1.2640 -0.3299 38630TIP3 H272465 3.576 7.747 12.881 -0.2519 -2.7329 1.7972 38631TIP3 OH272466 3.400 1.178 3.586 0.5912 0.3995 0.1754 38631TIP3 H172467 3.376 1.199 3.495 1.8303 0.2539 -0.1947 38631TIP3 H272468 3.316 1.171 3.631 -0.4276 -3.5889 -1.8113 38632TIP3 OH272469 9.672 7.025 1.459 0.2254 0.4496 -0.4882 38632TIP3 H172470 9.654 7.000 1.368 -1.2624 0.2319 -0.1607 38632TIP3 H272471 9.610 6.974 1.510 2.1941 -0.7350 0.8351 38633TIP3 OH272472 6.890 3.380 2.555 0.1174 -0.0142 -0.6543 38633TIP3 H172473 6.901 3.296 2.600 -0.5107 0.1092 -0.2514 38633TIP3 H272474 6.826 3.362 2.486 0.2656 0.0516 -0.8117 38634TIP3 OH272475 0.888 0.962 1.874 -0.4995 0.1282 -0.6264 38634TIP3 H172476 0.874 0.876 1.915 0.1639 0.7043 0.8902 38634TIP3 H272477 0.901 0.942 1.781 -0.7158 -1.3791 -0.3634 38635TIP3 OH272478 1.006 7.298 4.186 0.1791 0.3150 -0.1639 38635TIP3 H172479 0.994 7.298 4.281 0.8481 0.9418 -0.0714 38635TIP3 H272480 1.076 7.234 4.171 0.7349 0.9037 -0.1335 38636TIP3 OH272481 5.119 2.854 0.755 0.7739 0.5601 0.3612 38636TIP3 H172482 5.102 2.823 0.844 0.3160 -0.8726 -0.1972 38636TIP3 H272483 5.106 2.777 0.700 -0.0294 1.6793 -1.0773 38637TIP3 OH272484 9.576 1.864 10.308 0.3110 0.8678 0.1639 38637TIP3 H172485 9.608 1.834 10.223 -1.1466 0.4513 -0.2583 38637TIP3 H272486 9.530 1.945 10.290 -1.3006 0.0195 0.2795 38638TIP3 OH272487 0.122 7.339 3.849 -0.1193 0.7841 0.3811 38638TIP3 H172488 0.068 7.290 3.787 -3.0533 1.7427 1.9855 38638TIP3 H272489 0.190 7.277 3.875 -0.8631 -0.7935 -1.1964 38639TIP3 OH272490 8.779 6.397 0.062 -1.1186 -0.3588 0.0532 38639TIP3 H172491 8.701 6.394 0.117 -0.5773 0.9859 0.9428 38639TIP3 H272492 8.812 6.486 0.072 -0.3811 -0.4047 -1.6179 38640TIP3 OH272493 7.339 3.130 13.162 0.1444 0.3964 0.2564 38640TIP3 H172494 7.285 3.058 13.129 -1.1025 0.6353 1.6817 38640TIP3 H272495 7.410 3.137 13.099 0.2029 -1.9695 -0.0222 38641TIP3 OH272496 2.612 7.577 5.125 -0.1076 0.1452 -0.2104 38641TIP3 H172497 2.522 7.554 5.150 0.3319 -0.2292 1.1094 38641TIP3 H272498 2.663 7.499 5.144 0.5012 0.3407 -0.9946 38642TIP3 OH272499 5.273 8.232 1.070 0.1834 -0.5102 -0.0467 38642TIP3 H172500 5.331 8.283 1.013 0.4500 -0.9304 -0.1632 38642TIP3 H272501 5.260 8.150 1.023 -3.3594 0.8153 -1.7407 38643TIP3 OH272502 8.007 1.250 3.879 0.3065 0.0087 0.1282 38643TIP3 H172503 8.069 1.260 3.950 2.2781 -1.9368 -1.2097 38643TIP3 H272504 8.028 1.322 3.819 -1.6571 1.9309 1.5698 38644TIP3 OH272505 3.923 8.137 4.337 0.3409 0.1650 -0.0387 38644TIP3 H172506 4.018 8.137 4.352 0.3696 -0.9738 -0.0938 38644TIP3 H272507 3.891 8.212 4.387 1.1765 0.0807 0.6662 38645TIP3 OH272508 6.944 2.334 4.435 -0.3060 -0.2830 0.0260 38645TIP3 H172509 6.904 2.313 4.350 0.1125 0.2174 -0.3014 38645TIP3 H272510 6.965 2.427 4.429 -1.9484 0.2253 1.3629 38646TIP3 OH272511 1.888 2.965 13.550 0.9547 0.3622 0.2928 38646TIP3 H172512 1.895 2.902 13.479 1.2803 -0.7696 1.2833 38646TIP3 H272513 1.965 3.021 13.540 1.4466 -0.3070 0.2240 38647TIP3 OH272514 6.356 7.937 2.975 -0.5109 0.3632 -0.2433 38647TIP3 H172515 6.335 8.026 3.003 -0.4959 -0.0470 1.1720 38647TIP3 H272516 6.310 7.926 2.892 -0.1901 1.8185 -0.6411 38648TIP3 OH272517 0.422 5.404 4.484 0.4452 0.4668 -0.1210 38648TIP3 H172518 0.386 5.441 4.403 0.6694 -1.7020 -1.2720 38648TIP3 H272519 0.350 5.353 4.521 1.6039 -2.3654 -1.4670 38649TIP3 OH272520 3.479 1.890 12.619 -0.4333 0.4296 0.1625 38649TIP3 H172521 3.552 1.940 12.583 1.4992 -0.5602 2.4561 38649TIP3 H272522 3.452 1.939 12.697 -0.8917 -0.2389 0.4326 38650TIP3 OH272523 1.444 2.870 10.667 -0.5071 -0.0072 -0.3501 38650TIP3 H172524 1.420 2.812 10.595 0.3425 1.8387 -2.2358 38650TIP3 H272525 1.540 2.875 10.663 -0.5674 1.8186 -0.5438 38651TIP3 OH272526 1.286 2.474 1.589 -0.1146 0.2476 0.0322 38651TIP3 H172527 1.190 2.470 1.592 -0.1500 -0.3310 -1.3012 38651TIP3 H272528 1.314 2.393 1.631 -0.3495 -1.7071 -3.2105 38652TIP3 OH272529 4.461 6.993 2.280 0.1713 -0.0149 0.0365 38652TIP3 H172530 4.443 7.029 2.193 1.2502 0.1113 -0.1485 38652TIP3 H272531 4.495 7.067 2.330 -1.4533 0.1773 0.9204 38653TIP3 OH272532 3.673 6.716 11.005 0.5768 -0.0578 -0.3252 38653TIP3 H172533 3.748 6.775 11.008 0.8350 -0.3180 -1.2581 38653TIP3 H272534 3.708 6.631 11.034 0.6321 -0.1693 -0.7190 38654TIP3 OH272535 11.512 6.037 3.214 0.7511 0.2502 0.2153 38654TIP3 H172536 11.565 6.116 3.204 -0.9719 1.3755 -0.4925 38654TIP3 H272537 11.488 6.036 3.306 0.8491 0.5012 0.2459 38655TIP3 OH272538 7.654 10.376 1.289 -0.0482 1.3361 0.0480 38655TIP3 H172539 7.709 10.374 1.367 1.8338 3.0937 -1.1067 38655TIP3 H272540 7.708 10.335 1.221 -0.8662 1.5579 -0.7532 38656TIP3 OH272541 7.024 8.882 13.267 -0.3659 -0.1676 0.3659 38656TIP3 H172542 6.948 8.877 13.209 -0.1520 0.7533 -0.0009 38656TIP3 H272543 6.987 8.907 13.352 -0.2140 3.8634 -0.5535 38657TIP3 OH272544 3.826 3.877 3.014 -0.6896 0.2272 0.3816 38657TIP3 H172545 3.807 3.885 2.920 -2.0958 0.8585 0.6892 38657TIP3 H272546 3.741 3.887 3.056 -0.0900 -0.1583 1.7322 38658TIP3 OH272547 7.438 8.128 9.383 0.3065 0.1667 0.2388 38658TIP3 H172548 7.529 8.136 9.414 -0.2320 0.8610 1.7385 38658TIP3 H272549 7.446 8.114 9.289 1.9682 0.3100 0.3274 38659TIP3 OH272550 1.315 0.134 3.917 0.2655 1.0431 0.2975 38659TIP3 H172551 1.226 0.168 3.905 -0.2365 0.6157 2.3646 38659TIP3 H272552 1.317 0.052 3.868 -0.8333 0.5357 1.0690 38660TIP3 OH272553 6.112 5.348 1.926 0.1746 -0.2562 0.1654 38660TIP3 H172554 6.058 5.408 1.978 -0.9162 -1.7996 0.8932 38660TIP3 H272555 6.180 5.404 1.888 -2.1546 1.8647 -1.1789 38661TIP3 OH272556 1.018 10.832 1.488 0.9337 0.4277 0.1100 38661TIP3 H172557 1.049 10.847 1.399 2.5322 -0.3077 0.5099 38661TIP3 H272558 0.946 10.769 1.479 1.9278 -0.6371 -0.5646 38662TIP3 OH272559 3.936 4.105 3.527 -0.1769 0.1417 0.1940 38662TIP3 H172560 3.882 4.156 3.587 -0.4655 0.5615 -0.4150 38662TIP3 H272561 3.937 4.155 3.446 -1.2253 -1.2259 -0.7279 38663TIP3 OH272562 1.926 3.833 3.010 -0.2103 -0.2414 -0.1846 38663TIP3 H172563 1.996 3.828 2.945 0.6364 0.2714 0.6625 38663TIP3 H272564 1.928 3.924 3.039 -0.1750 -0.6049 0.9869 38664TIP3 OH272565 1.537 5.381 4.820 -0.0629 -0.0034 -0.2282 38664TIP3 H172566 1.623 5.413 4.792 -0.5533 1.8481 0.2167 38664TIP3 H272567 1.554 5.294 4.855 1.5569 0.1365 -0.5804 38665TIP3 OH272568 3.189 11.297 3.035 0.3232 -0.2142 -0.4880 38665TIP3 H172569 3.146 11.228 2.985 -0.6096 0.5314 -0.7420 38665TIP3 H272570 3.185 11.374 2.978 -2.5825 1.2134 1.4182 38666TIP3 OH272571 0.361 3.372 1.039 0.7038 0.3771 0.2130 38666TIP3 H172572 0.293 3.307 1.057 0.4555 0.8172 0.9134 38666TIP3 H272573 0.443 3.324 1.051 0.5487 0.4590 1.9881 38667TIP3 OH272574 9.657 5.524 9.548 0.2920 -0.0100 0.4392 38667TIP3 H172575 9.575 5.479 9.527 0.2410 -0.5297 1.6179 38667TIP3 H272576 9.639 5.568 9.631 0.9100 0.6851 0.2086 38668TIP3 OH272577 6.142 1.738 3.321 0.2527 -0.0230 0.6054 38668TIP3 H172578 6.101 1.732 3.235 -0.6047 2.1094 0.7908 38668TIP3 H272579 6.200 1.814 3.313 -0.8051 1.0199 2.2227 38669TIP3 OH272580 2.054 3.775 11.959 -0.6596 0.0285 -0.0797 38669TIP3 H172581 2.022 3.726 11.883 1.7319 -0.7365 -0.6752 38669TIP3 H272582 2.149 3.769 11.954 -0.3702 1.5463 1.9770 38670TIP3 OH272583 4.061 9.174 3.849 -0.3965 -0.4634 0.0748 38670TIP3 H172584 4.139 9.119 3.845 -0.0619 0.0679 -2.0648 38670TIP3 H272585 4.045 9.186 3.943 2.9949 0.6630 0.6718 38671TIP3 OH272586 4.007 3.616 0.566 -0.2197 -0.3552 0.7777 38671TIP3 H172587 3.972 3.542 0.516 0.8684 -0.7259 0.5135 38671TIP3 H272588 4.004 3.690 0.506 0.5551 -0.6690 0.3315 38672TIP3 OH272589 10.990 2.017 1.280 0.2255 -0.0981 -0.4899 38672TIP3 H172590 11.064 2.007 1.221 0.7008 1.3703 -0.1898 38672TIP3 H272591 10.996 2.108 1.312 -1.7747 0.1178 -0.5595 38673TIP3 OH272592 10.975 8.488 3.149 0.0201 -0.1241 -0.0651 38673TIP3 H172593 10.907 8.524 3.092 1.7175 -1.2879 -3.0654 38673TIP3 H272594 11.036 8.561 3.161 -0.1768 0.0360 -0.0346 38674TIP3 OH272595 4.626 2.226 2.156 -0.0827 -0.3524 0.6080 38674TIP3 H172596 4.668 2.228 2.070 -0.1240 0.7836 0.5973 38674TIP3 H272597 4.552 2.285 2.147 0.0577 -0.0345 1.4981 38675TIP3 OH272598 10.992 7.233 5.039 0.0423 -0.6743 0.7868 38675TIP3 H172599 11.049 7.310 5.033 0.9369 -1.2978 0.9586 38675TIP3 H272600 11.004 7.188 4.955 -0.3835 -0.6827 0.7317 38676TIP3 OH272601 0.594 6.505 11.993 -0.0123 0.4317 0.2016 38676TIP3 H172602 0.607 6.413 11.971 0.3187 0.8567 -1.4593 38676TIP3 H272603 0.639 6.554 11.924 1.2792 1.8621 1.9088 38677TIP3 OH272604 9.546 0.206 12.530 -0.0163 0.2765 -0.8303 38677TIP3 H172605 9.522 0.158 12.610 1.4173 -0.2844 -0.7025 38677TIP3 H272606 9.480 0.179 12.466 -0.6284 -0.0168 -0.0996 38678TIP3 OH272607 3.708 1.460 3.814 0.5389 0.1319 -0.1057 38678TIP3 H172608 3.759 1.386 3.847 0.3039 0.5184 1.1528 38678TIP3 H272609 3.735 1.534 3.868 -1.3229 0.3490 0.5843 38679TIP3 OH272610 1.557 9.782 4.990 -0.4452 -0.4228 0.1112 38679TIP3 H172611 1.478 9.809 5.036 -0.3572 0.7562 -0.4046 38679TIP3 H272612 1.627 9.788 5.056 -0.2646 1.5563 -0.2264 38680TIP3 OH272613 6.414 4.922 3.876 -0.7656 0.2376 -0.6580 38680TIP3 H172614 6.432 5.010 3.909 0.7424 -0.8871 1.8006 38680TIP3 H272615 6.409 4.933 3.781 3.1207 2.4855 -0.8375 38681TIP3 OH272616 11.561 8.534 1.487 -0.3418 -0.5826 0.1609 38681TIP3 H172617 11.559 8.573 1.399 -0.4522 0.7801 0.7488 38681TIP3 H272618 11.480 8.564 1.528 1.2625 1.6000 1.8861 38682TIP3 OH272619 6.763 11.618 3.669 0.0574 0.1659 0.9831 38682TIP3 H172620 6.695 11.556 3.697 0.7670 -0.1682 2.0116 38682TIP3 H272621 6.843 11.566 3.669 0.0396 -0.1460 -2.6271 38683TIP3 OH272622 4.131 6.386 4.916 0.4591 -0.3387 -0.0067 38683TIP3 H172623 4.225 6.402 4.925 0.2328 0.7616 0.6074 38683TIP3 H272624 4.125 6.299 4.878 1.7335 -0.3342 -0.2638 38684TIP3 OH272625 6.045 11.416 1.046 -0.3765 0.3201 0.1393 38684TIP3 H172626 6.085 11.353 1.105 -1.7731 1.1213 2.0418 38684TIP3 H272627 6.045 11.372 0.960 -1.2051 -2.2500 1.3503 38685TIP3 OH272628 9.208 7.208 9.349 -0.0231 0.4155 0.2578 38685TIP3 H172629 9.297 7.209 9.385 -0.6152 0.4177 1.7954 38685TIP3 H272630 9.211 7.271 9.277 0.8488 1.5505 1.2502 38686TIP3 OH272631 6.427 3.780 1.981 0.0606 0.0792 -0.1769 38686TIP3 H172632 6.454 3.830 2.058 1.0384 -5.7311 3.9250 38686TIP3 H272633 6.499 3.792 1.918 1.1254 2.1281 1.3164 38687TIP3 OH272634 10.434 5.886 3.617 -0.3661 -0.0960 -0.1355 38687TIP3 H172635 10.383 5.964 3.596 0.1734 0.3395 0.1401 38687TIP3 H272636 10.369 5.819 3.636 -0.8370 0.2393 -0.5515 38688TIP3 OH272637 9.070 9.843 1.133 -0.4175 -0.6642 -0.0617 38688TIP3 H172638 9.139 9.889 1.086 0.1167 -0.6231 0.7411 38688TIP3 H272639 9.011 9.912 1.162 -0.4471 -0.6381 -0.1821 38689TIP3 OH272640 9.902 8.272 3.431 0.2415 0.3994 -0.3084 38689TIP3 H172641 9.880 8.240 3.344 0.3388 0.4215 -0.3412 38689TIP3 H272642 9.919 8.366 3.419 3.5878 -0.1755 -0.9084 38690TIP3 OH272643 9.449 9.638 10.081 -0.7027 1.0490 -0.0974 38690TIP3 H172644 9.540 9.644 10.052 -1.2093 -1.5141 -2.7696 38690TIP3 H272645 9.455 9.602 10.169 0.9112 0.9125 -0.2272 38691TIP3 OH272646 2.453 11.285 2.591 -0.5081 -0.1002 -0.3599 38691TIP3 H172647 2.386 11.256 2.653 -1.5120 -2.2750 -2.3316 38691TIP3 H272648 2.461 11.214 2.528 0.2332 2.0694 -2.9239 38692TIP3 OH272649 9.323 0.606 0.742 -0.2006 -0.3660 0.2822 38692TIP3 H172650 9.346 0.547 0.671 -0.0690 0.6375 -0.5307 38692TIP3 H272651 9.391 0.673 0.741 -0.3570 -0.1776 1.1729 38693TIP3 OH272652 8.418 0.561 2.893 -0.1183 -0.0145 -0.2947 38693TIP3 H172653 8.351 0.569 2.825 -0.4281 -0.3807 -0.0399 38693TIP3 H272654 8.450 0.650 2.906 -0.3185 0.1145 -0.6600 38694TIP3 OH272655 8.979 5.867 2.840 -0.0388 -0.4095 0.5853 38694TIP3 H172656 8.902 5.860 2.783 -1.5605 0.6989 2.3758 38694TIP3 H272657 9.052 5.837 2.786 -1.5375 -0.3502 -1.5941 38695TIP3 OH272658 9.731 10.705 9.580 0.2041 0.2751 0.1367 38695TIP3 H172659 9.687 10.755 9.648 1.5021 1.8948 -0.1290 38695TIP3 H272660 9.674 10.713 9.503 -0.5776 -0.3774 0.6359 38696TIP3 OH272661 0.799 3.596 12.393 0.5720 -0.0556 0.2065 38696TIP3 H172662 0.712 3.636 12.389 0.7379 0.2802 -0.1097 38696TIP3 H272663 0.836 3.610 12.306 0.8552 -0.3988 0.2688 38697TIP3 OH272664 10.530 1.855 0.852 0.3730 0.4359 0.3608 38697TIP3 H172665 10.586 1.910 0.797 0.8162 0.1348 0.5010 38697TIP3 H272666 10.520 1.774 0.801 0.3168 0.3713 0.4756 38698TIP3 OH272667 0.898 6.248 2.510 0.5842 0.0060 -0.5924 38698TIP3 H172668 0.885 6.337 2.477 -0.2088 0.6468 1.3068 38698TIP3 H272669 0.975 6.254 2.566 -0.7248 0.0439 1.2752 38699TIP3 OH272670 3.174 3.579 4.924 0.0264 0.0978 -0.0292 38699TIP3 H172671 3.210 3.668 4.916 -0.8809 0.4062 -0.7434 38699TIP3 H272672 3.106 3.574 4.858 -1.9960 -0.1208 1.9595 38700TIP3 OH272673 10.727 6.644 4.620 0.0920 0.7630 0.0157 38700TIP3 H172674 10.771 6.657 4.704 1.2104 -1.1561 -0.2269 38700TIP3 H272675 10.642 6.607 4.644 1.0064 -1.2811 0.3123 38701TIP3 OH272676 1.454 5.935 4.444 -0.2531 0.9005 -0.2331 38701TIP3 H172677 1.403 5.861 4.475 2.3803 -0.0509 2.2685 38701TIP3 H272678 1.495 5.903 4.363 0.9573 -0.5527 0.8816 38702TIP3 OH272679 7.774 4.461 1.950 -0.6742 0.0918 -0.1216 38702TIP3 H172680 7.698 4.422 1.907 -1.8786 1.5860 0.5506 38702TIP3 H272681 7.756 4.555 1.950 -0.5704 0.2295 3.2664 38703TIP3 OH272682 7.441 9.427 13.545 0.0181 -0.4179 0.3333 38703TIP3 H172683 7.521 9.456 13.587 -0.4682 -0.7125 1.5029 38703TIP3 H272684 7.461 9.428 13.451 0.7550 1.4126 0.4767 38704TIP3 OH272685 10.843 1.332 0.809 -0.0247 -0.2473 0.5538 38704TIP3 H172686 10.921 1.387 0.808 -0.6245 0.6180 -0.6060 38704TIP3 H272687 10.874 1.247 0.839 0.8239 0.8250 3.0345 38705TIP3 OH272688 8.743 5.593 1.988 0.3478 -0.6706 -0.1201 38705TIP3 H172689 8.667 5.648 2.007 1.9201 0.9244 2.0728 38705TIP3 H272690 8.730 5.566 1.897 -4.5741 -3.4923 1.0678 38706TIP3 OH272691 4.929 3.065 4.574 0.0506 -0.4397 0.6148 38706TIP3 H172692 4.866 3.035 4.509 0.9511 -1.2902 0.1128 38706TIP3 H272693 4.916 3.006 4.649 0.9401 -1.2968 0.1153 38707TIP3 OH272694 5.029 7.871 2.330 0.6744 0.1766 -0.0802 38707TIP3 H172695 4.981 7.899 2.408 -0.2136 0.7158 -0.7958 38707TIP3 H272696 5.120 7.866 2.358 0.0973 -1.9931 1.6266 38708TIP3 OH272697 3.148 3.393 13.041 -0.0183 -0.8114 -0.0577 38708TIP3 H172698 3.180 3.404 12.952 -0.3927 -1.4925 -0.2819 38708TIP3 H272699 3.206 3.448 13.094 -0.6083 0.6666 -0.8716 38709TIP3 OH272700 7.193 10.181 4.068 0.0344 -0.4043 0.0261 38709TIP3 H172701 7.257 10.166 4.137 1.6878 -4.0887 -2.0151 38709TIP3 H272702 7.113 10.140 4.098 0.3511 -0.8355 0.2763 38710TIP3 OH272703 3.551 5.068 5.418 -0.8880 0.0547 -0.0583 38710TIP3 H172704 3.456 5.077 5.418 -1.0628 -1.5183 0.2382 38710TIP3 H272705 3.567 4.974 5.429 0.6902 0.1628 -0.9605 38711TIP3 OH272706 11.533 0.672 1.037 0.5722 -0.0210 0.2499 38711TIP3 H172707 11.602 0.734 1.011 -0.8705 1.3119 -0.5635 38711TIP3 H272708 11.482 0.719 1.102 -1.8293 0.5800 -1.9100 38712TIP3 OH272709 1.720 2.269 2.093 -0.3799 -0.2349 0.4603 38712TIP3 H172710 1.633 2.256 2.056 -1.1836 -0.2135 2.2049 38712TIP3 H272711 1.704 2.290 2.185 1.4380 0.6904 0.6251 38713TIP3 OH272712 9.901 5.633 4.011 0.1394 0.8001 -1.0037 38713TIP3 H172713 9.956 5.610 3.937 1.1498 -2.2764 0.5072 38713TIP3 H272714 9.962 5.658 4.080 -0.4286 -0.5868 0.0553 38714TIP3 OH272715 4.294 4.138 2.396 -0.0457 -0.1491 -0.1242 38714TIP3 H172716 4.257 4.127 2.483 -0.0444 -0.0004 -0.1048 38714TIP3 H272717 4.387 4.158 2.411 0.1466 -0.9627 -0.1855 38715TIP3 OH272718 0.794 6.389 3.695 -0.0274 0.0198 0.4654 38715TIP3 H172719 0.858 6.335 3.740 1.4712 1.0991 -0.2856 38715TIP3 H272720 0.774 6.459 3.757 2.1332 1.5793 -0.4702 38716TIP3 OH272721 4.552 5.133 1.506 -0.1724 -0.0297 0.6471 38716TIP3 H172722 4.584 5.080 1.579 0.2063 -0.3118 0.2810 38716TIP3 H272723 4.465 5.161 1.533 -0.1211 -0.3115 1.1150 38717TIP3 OH272724 2.909 6.675 5.163 0.0346 0.0972 -0.3608 38717TIP3 H172725 2.938 6.662 5.254 -0.7392 -0.5365 -0.1900 38717TIP3 H272726 2.915 6.769 5.149 2.1362 0.0216 -0.3415 38718TIP3 OH272727 3.994 11.599 0.314 -0.6089 0.0648 -0.5150 38718TIP3 H172728 4.043 11.525 0.350 -0.2454 -0.6851 -2.4470 38718TIP3 H272729 3.983 11.659 0.388 -1.1622 -2.0205 1.1805 38719TIP3 OH272730 0.198 5.526 4.284 -0.5572 -0.5959 -0.1218 38719TIP3 H172731 0.179 5.552 4.194 -0.4928 0.8764 0.2748 38719TIP3 H272732 0.226 5.606 4.328 1.8238 -1.7298 0.5992 38720TIP3 OH272733 9.557 9.009 2.593 0.6055 0.2913 0.5623 38720TIP3 H172734 9.653 9.001 2.587 0.5938 -0.6728 1.3539 38720TIP3 H272735 9.537 8.982 2.683 -0.5132 -0.5654 0.0751 38721TIP3 OH272736 3.448 4.311 13.244 -0.0584 -0.5863 0.0572 38721TIP3 H172737 3.469 4.228 13.288 1.8753 -0.6533 -0.8512 38721TIP3 H272738 3.363 4.295 13.203 -1.5316 -0.7964 2.9455 38722TIP3 OH272739 5.075 7.590 2.422 0.0583 0.0570 -0.3108 38722TIP3 H172740 4.989 7.629 2.439 -0.8206 -0.9656 -2.1061 38722TIP3 H272741 5.121 7.656 2.371 -0.8571 -0.5473 -2.0097 38723TIP3 OH272742 6.626 0.719 0.153 0.0036 -0.0224 0.5321 38723TIP3 H172743 6.710 0.686 0.123 0.6663 0.6129 1.5969 38723TIP3 H272744 6.605 0.789 0.091 1.4008 1.3481 1.5139 38724TIP3 OH272745 0.102 3.058 4.787 0.3173 0.4364 0.1475 38724TIP3 H172746 0.032 2.999 4.814 -0.9495 0.5980 -2.3977 38724TIP3 H272747 0.176 3.000 4.766 -0.0778 -0.0337 0.0299 38725TIP3 OH272748 1.293 2.748 2.182 0.3203 0.5401 0.4322 38725TIP3 H172749 1.284 2.828 2.130 -3.6603 -0.7859 -1.2832 38725TIP3 H272750 1.276 2.677 2.121 -0.3745 -1.4043 2.7174 38726TIP3 OH272751 4.216 8.487 4.058 0.3823 0.3041 -0.2977 38726TIP3 H172752 4.304 8.465 4.086 0.1523 -1.2501 -0.6982 38726TIP3 H272753 4.158 8.439 4.117 -0.2796 2.6743 1.0815 38727TIP3 OH272754 6.821 6.295 0.679 -0.4786 0.1572 0.1847 38727TIP3 H172755 6.755 6.311 0.611 -0.8478 -0.4154 0.3946 38727TIP3 H272756 6.789 6.342 0.756 0.0621 1.0023 -0.1001 38728TIP3 OH272757 6.012 10.761 3.615 0.5631 -0.1505 0.3895 38728TIP3 H172758 6.078 10.695 3.634 -0.3787 -1.1618 0.2910 38728TIP3 H272759 6.044 10.805 3.536 1.7323 0.2781 1.0739 38729TIP3 OH272760 5.915 0.707 4.457 -0.2713 0.1024 -0.0186 38729TIP3 H172761 5.831 0.725 4.415 -0.5280 1.0649 0.8548 38729TIP3 H272762 5.928 0.781 4.516 0.6684 -0.5884 0.6645 38730TIP3 OH272763 2.271 9.152 4.412 -1.0040 -0.0840 -0.2320 38730TIP3 H172764 2.252 9.207 4.488 -1.0878 -0.0401 -0.2850 38730TIP3 H272765 2.206 9.178 4.347 -0.8302 -0.0067 -0.3771 38731TIP3 OH272766 0.902 2.315 11.965 -0.4094 0.1434 -0.3861 38731TIP3 H172767 0.911 2.266 11.883 0.6360 0.9081 -0.7591 38731TIP3 H272768 0.846 2.389 11.942 -1.7997 -0.7362 0.1175 38732TIP3 OH272769 10.926 5.382 0.832 0.0592 0.1101 0.4720 38732TIP3 H172770 10.833 5.368 0.815 0.5661 -2.7272 -0.3597 38732TIP3 H272771 10.962 5.412 0.749 0.2170 -0.6733 0.2561 38733TIP3 OH272772 10.965 2.538 4.530 0.6306 -0.1424 0.2659 38733TIP3 H172773 11.007 2.602 4.473 -0.3089 -0.3628 -0.6900 38733TIP3 H272774 11.020 2.537 4.609 1.1744 1.1482 -0.0748 38734TIP3 OH272775 7.577 8.232 3.692 0.0821 -0.5912 -0.2443 38734TIP3 H172776 7.493 8.273 3.713 0.5905 -0.7211 2.4767 38734TIP3 H272777 7.641 8.302 3.701 0.4359 -0.8446 -0.7624 38735TIP3 OH272778 11.071 0.299 12.686 0.0150 -0.2478 -0.3112 38735TIP3 H172779 11.078 0.385 12.730 0.0845 -0.0313 -0.7423 38735TIP3 H272780 11.085 0.236 12.756 -1.8746 0.0391 0.4062 38736TIP3 OH272781 6.262 1.459 0.974 0.0940 0.1307 -0.9649 38736TIP3 H172782 6.340 1.424 1.017 -0.4793 0.7818 0.6803 38736TIP3 H272783 6.198 1.470 1.044 -0.7636 1.6347 -1.9132 38737TIP3 OH272784 10.652 2.062 3.316 0.0098 -0.4881 -0.7395 38737TIP3 H172785 10.718 2.074 3.247 0.2096 0.4224 -0.4044 38737TIP3 H272786 10.669 1.974 3.350 1.4569 -0.0678 -0.2701 38738TIP3 OH272787 10.852 2.206 12.320 0.0176 -0.0084 -0.1994 38738TIP3 H172788 10.869 2.300 12.320 0.8193 -0.1125 1.6820 38738TIP3 H272789 10.809 2.189 12.236 2.1222 1.6188 -1.7310 38739TIP3 OH272790 6.184 9.590 4.195 -0.0168 0.2081 0.1764 38739TIP3 H172791 6.192 9.545 4.110 -2.1122 -1.1384 0.6139 38739TIP3 H272792 6.099 9.635 4.190 -0.6298 -0.6779 1.8836 38740TIP3 OH272793 0.048 9.863 2.890 -0.5401 -0.3053 0.2522 38740TIP3 H172794 -0.044 9.881 2.907 -0.2937 1.5602 -0.2435 38740TIP3 H272795 0.049 9.827 2.801 -0.6876 0.9944 -0.3027 38741TIP3 OH272796 5.364 6.681 1.013 0.0544 0.0761 -0.3876 38741TIP3 H172797 5.452 6.670 0.977 -0.3316 0.7678 -1.5775 38741TIP3 H272798 5.348 6.600 1.061 -0.0917 -1.7193 -3.2373 38742TIP3 OH272799 9.311 8.358 4.910 -0.3229 -0.6087 0.2827 38742TIP3 H172800 9.217 8.372 4.916 -0.3813 -0.2968 -1.0433 38742TIP3 H272801 9.326 8.275 4.955 -1.1182 -0.3108 1.1290 38743TIP3 OH272802 11.188 2.744 1.127 0.3663 -0.1270 -0.3057 38743TIP3 H172803 11.235 2.775 1.204 0.8111 -0.1086 -0.5819 38743TIP3 H272804 11.169 2.824 1.077 -1.1700 0.0240 0.4656 38744TIP3 OH272805 3.195 1.825 2.064 0.4082 0.1873 0.0009 38744TIP3 H172806 3.260 1.875 2.016 -0.1755 -0.4429 -1.5015 38744TIP3 H272807 3.224 1.734 2.057 -0.3372 -0.0403 -0.2302 38745TIP3 OH272808 6.599 4.192 1.092 0.3487 -0.0557 0.2787 38745TIP3 H172809 6.539 4.242 1.148 1.7110 1.7173 0.2262 38745TIP3 H272810 6.670 4.166 1.151 1.5342 1.3791 -0.4409 38746TIP3 OH272811 4.570 10.387 4.576 -0.0075 0.1520 0.4489 38746TIP3 H172812 4.606 10.458 4.628 0.1650 -0.1089 0.6909 38746TIP3 H272813 4.646 10.336 4.549 0.4292 2.4009 -3.3676 38747TIP3 OH272814 0.488 6.015 4.959 -0.1603 0.3736 0.0395 38747TIP3 H172815 0.423 6.059 4.905 -1.0572 -1.6377 -0.6334 38747TIP3 H272816 0.542 5.966 4.897 0.4179 0.0610 0.7706 38748TIP3 OH272817 8.120 2.969 12.792 0.1717 -0.3894 0.1074 38748TIP3 H172818 8.088 2.993 12.879 -0.1062 -0.1610 -0.0539 38748TIP3 H272819 8.094 2.878 12.781 0.4100 -0.4898 0.3533 38749TIP3 OH272820 2.696 5.964 13.255 0.9318 -0.7362 -0.7209 38749TIP3 H172821 2.650 5.955 13.171 1.5365 -0.3206 -1.1035 38749TIP3 H272822 2.643 6.026 13.305 -0.4752 -2.4030 -0.0351 38750TIP3 OH272823 9.481 6.262 1.223 -0.2707 -0.6737 -0.2089 38750TIP3 H172824 9.436 6.185 1.258 0.9765 -1.0110 0.7127 38750TIP3 H272825 9.504 6.237 1.134 -1.7692 -0.5344 -0.6660 38751TIP3 OH272826 10.467 2.918 4.692 -0.0563 0.2768 -0.0250 38751TIP3 H172827 10.432 2.934 4.780 -0.4134 -0.5939 -0.0032 38751TIP3 H272828 10.545 2.973 4.687 0.1635 0.0655 0.9578 38752TIP3 OH272829 7.671 4.700 12.773 0.1373 0.8868 -0.2873 38752TIP3 H172830 7.585 4.671 12.743 -0.6509 2.5371 0.2800 38752TIP3 H272831 7.712 4.738 12.696 0.9738 -1.1616 -0.9124 38753TIP3 OH272832 3.103 8.526 2.892 0.4650 0.5780 -0.3628 38753TIP3 H172833 3.040 8.470 2.935 -2.8374 2.0384 -2.8149 38753TIP3 H272834 3.167 8.466 2.854 -1.9573 -1.4815 -1.4670 38754TIP3 OH272835 3.935 4.170 1.589 -0.1647 -0.4355 0.5137 38754TIP3 H172836 3.855 4.163 1.537 -0.8757 1.4034 1.2575 38754TIP3 H272837 3.922 4.109 1.661 0.8100 -2.9741 -1.3172 38755TIP3 OH272838 1.995 4.587 4.667 0.2596 0.5852 -0.5064 38755TIP3 H172839 1.911 4.540 4.662 -1.6919 3.3952 2.1715 38755TIP3 H272840 1.977 4.672 4.628 1.9974 1.1566 -0.1355 38756TIP3 OH272841 9.972 3.046 4.410 0.0159 0.0102 -0.0667 38756TIP3 H172842 9.900 3.035 4.472 -1.5678 2.4660 -1.3071 38756TIP3 H272843 9.982 3.141 4.401 2.5682 -0.2579 -0.9420 38757TIP3 OH272844 1.663 5.303 4.042 0.1166 -0.2193 0.1143 38757TIP3 H172845 1.734 5.312 4.105 -0.5612 -0.5375 0.9455 38757TIP3 H272846 1.590 5.267 4.093 -1.0346 1.2341 -0.4464 38758TIP3 OH272847 5.002 9.092 2.902 -0.0946 -0.6469 0.7223 38758TIP3 H172848 4.945 9.102 2.978 -1.3122 0.2103 -0.2563 38758TIP3 H272849 5.083 9.136 2.926 -1.0066 0.9554 1.0054 38759TIP3 OH272850 8.253 3.292 2.149 -0.0308 0.5714 0.2133 38759TIP3 H172851 8.250 3.324 2.059 -1.0989 1.4485 0.5308 38759TIP3 H272852 8.239 3.370 2.203 0.0938 -0.0164 1.1238 38760TIP3 OH272853 2.887 4.768 3.741 -0.1172 -0.7798 0.1028 38760TIP3 H172854 2.824 4.781 3.812 -0.2239 -2.5536 0.3648 38760TIP3 H272855 2.837 4.789 3.661 0.0167 1.2693 0.4951 38761TIP3 OH272856 2.940 11.178 10.851 -0.3085 -0.2008 0.5506 38761TIP3 H172857 2.947 11.171 10.756 -1.6039 0.3023 0.4013 38761TIP3 H272858 2.850 11.151 10.871 0.2110 -1.1900 1.7415 38762TIP3 OH272859 8.157 3.142 3.669 -0.4820 -0.3052 -0.3938 38762TIP3 H172860 8.106 3.215 3.703 -1.1709 -1.3313 0.8510 38762TIP3 H272861 8.246 3.178 3.659 -1.0717 1.0473 -1.0651 38763TIP3 OH272862 0.703 5.726 0.592 -0.0604 -0.0031 -0.1907 38763TIP3 H172863 0.635 5.752 0.655 -0.9410 -2.2334 -0.1440 38763TIP3 H272864 0.680 5.774 0.512 -0.5533 0.7288 0.3639 38764TIP3 OH272865 2.405 9.534 4.740 0.2920 -0.2354 -0.0829 38764TIP3 H172866 2.427 9.625 4.754 0.7203 -0.3990 0.3189 38764TIP3 H272867 2.402 9.496 4.827 -1.0634 -0.3426 -0.1515 38765TIP3 OH272868 5.002 8.630 1.575 -0.8376 0.0751 -0.3599 38765TIP3 H172869 4.955 8.547 1.566 -1.5828 0.4742 -0.1612 38765TIP3 H272870 4.998 8.651 1.668 0.7226 -0.4407 -0.1311 38766TIP3 OH272871 3.614 1.371 4.932 0.8262 0.0266 -0.1070 38766TIP3 H172872 3.622 1.317 4.853 -0.2216 1.8375 -1.5542 38766TIP3 H272873 3.522 1.361 4.958 0.6444 0.9735 -0.3373 38767TIP3 OH272874 2.718 2.273 4.917 -0.0866 0.2084 0.3093 38767TIP3 H172875 2.683 2.221 4.844 -0.0161 0.0144 0.4140 38767TIP3 H272876 2.641 2.298 4.968 -0.1694 0.6302 -0.0193 38768TIP3 OH272877 4.335 4.910 0.720 -0.5154 -0.4277 -0.3348 38768TIP3 H172878 4.416 4.911 0.772 -0.2670 -2.1076 -0.6298 38768TIP3 H272879 4.304 5.001 0.722 1.7020 0.4053 -0.7183 38769TIP3 OH272880 7.489 0.416 1.850 0.1768 0.4040 0.0359 38769TIP3 H172881 7.542 0.336 1.849 -0.2236 0.1210 0.7410 38769TIP3 H272882 7.448 0.416 1.937 -0.6060 0.8591 -0.3303 38770TIP3 OH272883 1.563 0.150 3.107 0.0535 0.3315 0.2856 38770TIP3 H172884 1.594 0.206 3.178 0.5128 0.0774 0.2893 38770TIP3 H272885 1.546 0.210 3.034 -0.4171 0.5919 0.6054 38771TIP3 OH272886 8.336 9.994 2.001 -0.1296 0.0031 -0.4865 38771TIP3 H172887 8.407 9.956 1.949 -0.3713 0.5460 -1.2197 38771TIP3 H272888 8.264 9.932 1.993 0.1006 -0.3199 -0.1160 38772TIP3 OH272889 2.021 5.762 4.413 0.4116 -0.3596 0.2581 38772TIP3 H172890 2.012 5.719 4.328 2.0323 1.3185 -0.8686 38772TIP3 H272891 2.003 5.694 4.477 0.6964 -2.1014 -1.4196 38773TIP3 OH272892 4.417 3.523 0.500 -0.0507 -0.0153 -0.4113 38773TIP3 H172893 4.371 3.467 0.438 -0.0114 0.7309 -1.1307 38773TIP3 H272894 4.510 3.505 0.484 -0.0307 -1.4255 0.9512 38774TIP3 OH272895 6.907 9.266 4.920 0.3374 -0.1076 -0.4696 38774TIP3 H172896 6.969 9.338 4.915 1.4385 -0.4695 3.9431 38774TIP3 H272897 6.933 9.217 4.999 -4.8896 -0.9020 1.1329 38775TIP3 OH272898 9.893 0.215 1.365 0.0687 -0.3121 0.4969 38775TIP3 H172899 9.965 0.228 1.426 1.7438 0.5832 -1.5451 38775TIP3 H272900 9.922 0.257 1.284 -2.2258 -1.0530 -0.8103 38776TIP3 OH272901 1.844 8.726 0.960 -0.6077 0.0293 -0.1612 38776TIP3 H172902 1.820 8.646 0.914 0.3188 0.5165 -1.5988 38776TIP3 H272903 1.776 8.789 0.935 -1.1872 -0.2249 0.7498 38777TIP3 OH272904 6.837 6.583 2.353 0.2896 -0.5568 -0.0412 38777TIP3 H172905 6.873 6.502 2.389 -0.8743 -1.2719 -0.4374 38777TIP3 H272906 6.787 6.621 2.425 0.8599 -0.1602 0.1537 38778TIP3 OH272907 4.928 2.054 2.432 0.3635 -0.6971 -0.0410 38778TIP3 H172908 4.974 2.051 2.516 -0.0749 -1.7535 0.1807 38778TIP3 H272909 4.847 2.103 2.451 0.2590 -0.9441 0.1676 38779TIP3 OH272910 11.598 4.886 0.693 0.2584 0.6051 0.5233 38779TIP3 H172911 11.615 4.971 0.653 -0.1956 0.3964 -0.1368 38779TIP3 H272912 11.611 4.900 0.786 2.2902 0.8955 0.2443 38780TIP3 OH272913 1.669 5.015 4.233 0.0945 0.8602 -0.0073 38780TIP3 H172914 1.726 4.978 4.165 -1.2408 -1.5050 0.0433 38780TIP3 H272915 1.596 5.053 4.185 -0.3494 0.0905 0.0426 38781TIP3 OH272916 9.755 4.064 1.333 0.0665 0.4434 0.2974 38781TIP3 H172917 9.764 4.159 1.341 -0.2182 0.5124 -0.1647 38781TIP3 H272918 9.673 4.051 1.285 0.5747 -0.0098 -0.4718 38782TIP3 OH272919 3.321 3.177 2.673 0.2705 0.0879 -0.2805 38782TIP3 H172920 3.345 3.133 2.592 0.4772 -0.8886 0.2911 38782TIP3 H272921 3.297 3.106 2.733 1.1323 0.7131 0.8440 38783TIP3 OH272922 3.929 9.867 0.360 0.6161 -0.0769 1.0150 38783TIP3 H172923 3.894 9.862 0.449 -0.7245 0.4025 0.5278 38783TIP3 H272924 3.944 9.961 0.345 -0.3591 -0.0202 0.3014 38784TIP3 OH272925 10.608 1.996 2.706 0.4375 0.4457 -0.2557 38784TIP3 H172926 10.658 1.915 2.697 0.2849 -0.1807 3.0563 38784TIP3 H272927 10.632 2.049 2.630 3.4880 -1.2035 -0.5734 38785TIP3 OH272928 9.749 8.069 9.182 0.4523 -0.1916 0.2473 38785TIP3 H172929 9.770 8.146 9.128 1.2890 -2.0449 -2.2440 38785TIP3 H272930 9.654 8.072 9.191 0.3341 0.3992 -1.0122 38786TIP3 OH272931 5.595 0.961 13.475 0.2345 0.3535 -0.2137 38786TIP3 H172932 5.662 0.995 13.415 1.0774 0.0635 0.5284 38786TIP3 H272933 5.632 0.977 13.562 -2.0972 3.1859 0.3827 38787TIP3 OH272934 1.081 11.223 4.215 -0.1053 0.0878 0.3164 38787TIP3 H172935 1.075 11.291 4.148 -0.0105 0.7146 0.9430 38787TIP3 H272936 1.131 11.263 4.286 0.7602 -0.9403 0.3188 38788TIP3 OH272937 4.667 9.407 2.369 0.3460 -0.6814 -0.3059 38788TIP3 H172938 4.660 9.324 2.322 0.5289 -0.5706 -0.5319 38788TIP3 H272939 4.713 9.386 2.450 -1.3711 -1.1777 0.5929 38789TIP3 OH272940 3.052 7.343 10.529 -0.4231 -0.2388 0.3385 38789TIP3 H172941 3.140 7.345 10.566 -0.2179 1.1577 -0.1782 38789TIP3 H272942 3.065 7.349 10.435 -1.0414 -1.3351 0.1640 38790TIP3 OH272943 4.978 5.463 0.642 0.2811 -0.4028 -0.2173 38790TIP3 H172944 4.990 5.415 0.724 1.0701 2.2883 1.3760 38790TIP3 H272945 4.949 5.550 0.669 3.4852 1.6310 -2.4891 38791TIP3 OH272946 10.952 0.785 4.309 0.5355 0.3262 0.0005 38791TIP3 H172947 11.033 0.811 4.353 1.2407 -0.1675 -0.9684 38791TIP3 H272948 10.883 0.826 4.361 1.4534 1.8202 0.1085 38792TIP3 OH272949 9.622 6.288 1.449 -0.1401 0.5026 0.1775 38792TIP3 H172950 9.620 6.317 1.358 0.6747 1.4920 0.4532 38792TIP3 H272951 9.632 6.193 1.444 -2.8319 0.1863 -0.7606 38793TIP3 OH272952 4.553 11.127 4.379 -0.1002 -1.0349 -0.3062 38793TIP3 H172953 4.631 11.155 4.428 -0.2787 -0.9118 -0.0901 38793TIP3 H272954 4.567 11.160 4.290 0.2064 -1.2214 -0.3284 38794TIP3 OH272955 8.922 6.613 2.346 -0.2330 0.3597 0.5725 38794TIP3 H172956 8.844 6.595 2.293 0.3332 0.1962 -0.2237 38794TIP3 H272957 8.938 6.706 2.334 0.8225 0.0304 -0.8769 38795TIP3 OH272958 1.585 4.563 3.230 0.2992 -0.2721 0.0659 38795TIP3 H172959 1.551 4.623 3.297 0.8668 -0.7948 0.8419 38795TIP3 H272960 1.522 4.491 3.228 -0.1193 0.1004 -0.5140 38796TIP3 OH272961 6.698 4.675 0.956 -0.6750 -0.4418 -0.4367 38796TIP3 H172962 6.625 4.667 1.017 -1.5850 -0.1799 -1.4473 38796TIP3 H272963 6.713 4.586 0.924 0.3231 -0.7093 0.7257 38797TIP3 OH272964 10.555 9.294 0.838 0.3089 -0.2885 -0.5159 38797TIP3 H172965 10.533 9.210 0.878 -1.4769 0.3515 -0.0892 38797TIP3 H272966 10.631 9.275 0.783 0.1655 -2.0950 -0.1364 38798TIP3 OH272967 10.225 8.730 0.889 0.4676 0.4923 -0.4063 38798TIP3 H172968 10.292 8.667 0.916 -0.2932 -0.4835 -0.7043 38798TIP3 H272969 10.272 8.796 0.838 1.2757 0.1217 -0.1527 38799TIP3 OH272970 1.382 9.501 4.258 -0.0556 0.0262 -0.4255 38799TIP3 H172971 1.306 9.446 4.277 0.7091 -0.9744 -0.1832 38799TIP3 H272972 1.450 9.470 4.318 0.3194 1.4255 -0.1040 38800TIP3 OH272973 6.143 6.583 3.091 -0.3750 0.3264 -0.5413 38800TIP3 H172974 6.210 6.628 3.040 0.8945 1.7916 2.2091 38800TIP3 H272975 6.173 6.493 3.097 0.9584 0.7858 -0.0367 38801TIP3 OH272976 11.613 3.358 2.412 -0.1531 -0.1308 -0.2217 38801TIP3 H172977 11.591 3.269 2.383 -1.7895 0.4252 -0.8255 38801TIP3 H272978 11.535 3.387 2.460 0.1169 1.1703 -0.5409 38802TIP3 OH272979 9.200 3.662 3.855 0.5821 -0.2803 -0.1501 38802TIP3 H172980 9.293 3.675 3.840 0.8286 -2.0806 -0.3745 38802TIP3 H272981 9.187 3.568 3.850 -1.2917 -0.0666 -0.3047 38803TIP3 OH272982 3.514 10.676 2.781 -0.2694 0.2505 -0.1937 38803TIP3 H172983 3.443 10.705 2.723 -1.0536 1.0102 1.0926 38803TIP3 H272984 3.588 10.732 2.759 0.4226 -1.3764 -2.4402 38804TIP3 OH272985 11.294 3.924 4.459 0.1054 -0.2345 0.2576 38804TIP3 H172986 11.254 3.987 4.520 0.6047 0.1647 0.1812 38804TIP3 H272987 11.377 3.901 4.500 -0.4128 -1.4413 0.6560 38805TIP3 OH272988 11.481 8.568 2.723 -0.3242 -0.3259 0.6103 38805TIP3 H172989 11.552 8.523 2.769 -0.0895 2.2718 3.1179 38805TIP3 H272990 11.402 8.519 2.745 0.3147 -1.5217 0.2979 38806TIP3 OH272991 4.489 6.456 0.596 0.9589 -0.3266 -0.2686 38806TIP3 H172992 4.408 6.507 0.604 1.1080 -0.2041 0.5808 38806TIP3 H272993 4.486 6.419 0.508 0.4497 0.4837 -0.6024 38807TIP3 OH272994 5.218 8.377 1.516 0.0895 0.3490 -0.6820 38807TIP3 H172995 5.305 8.408 1.543 0.6417 0.5549 -2.5797 38807TIP3 H272996 5.236 8.311 1.449 -1.2275 -0.1460 -0.5753 38808TIP3 OH272997 10.082 6.329 4.259 -0.3354 0.2956 0.4162 38808TIP3 H172998 9.997 6.310 4.300 -0.4308 0.2960 0.2197 38808TIP3 H272999 10.109 6.413 4.297 -0.9874 0.8934 -0.4081 38809TIP3 OH273000 9.403 8.964 11.623 0.1317 0.3981 0.6566 38809TIP3 H173001 9.402 8.910 11.545 0.2237 2.2617 -0.6866 38809TIP3 H273002 9.311 8.986 11.638 0.0947 -0.1001 1.1981 38810TIP3 OH273003 10.337 6.251 9.147 -0.6727 -0.2036 0.1172 38810TIP3 H173004 10.360 6.225 9.236 -1.0070 0.8800 0.5440 38810TIP3 H273005 10.364 6.178 9.092 2.8550 0.5238 0.6696 38811TIP3 OH273006 7.921 3.681 3.213 0.7135 -0.1730 -0.3408 38811TIP3 H173007 7.853 3.721 3.267 0.7487 0.7766 -0.9704 38811TIP3 H273008 7.986 3.650 3.277 0.8343 1.0667 0.1832 38812TIP3 OH273009 8.384 6.973 12.266 -0.1164 0.3931 0.2682 38812TIP3 H173010 8.449 6.947 12.201 0.4086 0.2058 0.8548 38812TIP3 H273011 8.341 7.050 12.229 0.9131 0.9321 0.1682 38813TIP3 OH273012 9.612 9.040 1.480 -0.1853 -0.2089 -0.3185 38813TIP3 H173013 9.529 8.996 1.461 -0.2202 -0.4910 0.4763 38813TIP3 H273014 9.654 8.985 1.545 -1.0659 1.8542 2.1613 38814TIP3 OH273015 3.971 6.899 0.360 0.0675 0.3653 -0.0188 38814TIP3 H173016 4.007 6.912 0.273 0.2337 -0.0735 -0.0153 38814TIP3 H273017 4.041 6.857 0.409 -0.1436 0.3057 0.2350 38815TIP3 OH273018 0.425 1.732 12.725 -0.4412 0.0393 0.2670 38815TIP3 H173019 0.347 1.786 12.737 0.3162 1.1523 0.4008 38815TIP3 H273020 0.427 1.714 12.631 0.0269 1.4398 -0.0118 38816TIP3 OH273021 2.383 5.944 3.350 -0.2111 -0.7847 -0.0868 38816TIP3 H173022 2.448 5.956 3.420 -1.1516 -1.0675 0.8531 38816TIP3 H273023 2.401 6.015 3.288 0.3027 -0.2079 0.7006 38817TIP3 OH273024 7.136 3.998 2.382 -0.2605 -0.1122 0.4257 38817TIP3 H173025 7.188 4.042 2.450 -0.4077 -0.1306 0.5508 38817TIP3 H273026 7.198 3.983 2.311 -0.0166 -0.4169 0.7004 38818TIP3 OH273027 2.368 7.144 2.861 0.0201 0.3190 -0.0122 38818TIP3 H173028 2.349 7.070 2.918 1.4615 -0.3233 -0.3107 38818TIP3 H273029 2.330 7.120 2.776 -0.6763 0.5299 0.2374 38819TIP3 OH273030 7.663 1.350 0.886 -0.0601 0.2240 0.0339 38819TIP3 H173031 7.749 1.392 0.888 0.2418 -0.4025 0.5001 38819TIP3 H273032 7.642 1.336 0.979 -0.6171 0.2785 -0.0835 38820TIP3 OH273033 3.854 3.619 13.226 -0.0435 -0.0437 -0.4063 38820TIP3 H173034 3.842 3.598 13.319 -1.3620 -0.5721 -0.6772 38820TIP3 H273035 3.828 3.539 13.180 -0.2017 0.4878 -1.2622 38821TIP3 OH273036 8.010 8.570 3.984 -0.4514 0.6290 -0.2166 38821TIP3 H173037 8.093 8.615 3.974 -0.1387 1.1450 3.2888 38821TIP3 H273038 7.952 8.634 4.026 -0.8642 -1.2172 2.3217 38822TIP3 OH273039 0.800 5.398 3.713 -0.1324 0.5640 0.3758 38822TIP3 H173040 0.748 5.331 3.758 -0.5183 -0.5253 -1.5746 38822TIP3 H273041 0.735 5.460 3.680 -0.1798 -0.3494 -1.3467 38823TIP3 OH273042 1.546 4.811 1.993 0.2323 0.0554 -0.3966 38823TIP3 H173043 1.634 4.838 2.019 -0.2022 1.5652 -0.3730 38823TIP3 H273044 1.541 4.833 1.900 1.0293 -3.2829 -1.3511 38824TIP3 OH273045 4.649 4.402 12.982 0.2604 0.1112 -0.2032 38824TIP3 H173046 4.686 4.482 12.945 0.3209 0.6164 0.8994 38824TIP3 H273047 4.555 4.420 12.987 0.3033 0.2304 0.2826 38825TIP3 OH273048 6.113 6.919 2.997 -0.3686 -0.6967 0.4419 38825TIP3 H173049 6.183 6.881 2.943 -0.0377 -2.0903 1.7866 38825TIP3 H273050 6.160 6.965 3.067 -0.8048 -0.0974 0.3489 38826TIP3 OH273051 2.844 3.868 2.214 0.1022 -0.4731 0.5449 38826TIP3 H173052 2.930 3.907 2.206 -0.0260 -0.1947 0.5224 38826TIP3 H273053 2.817 3.887 2.304 -0.4011 0.4107 0.2261 38827TIP3 OH273054 0.068 5.814 0.941 -0.1227 0.2305 0.2439 38827TIP3 H173055 0.016 5.894 0.952 -0.5520 -0.0053 -0.0606 38827TIP3 H273056 0.156 5.845 0.919 -0.3088 0.6176 0.0378 38828TIP3 OH273057 0.417 4.846 1.442 -0.1001 -0.1023 0.1089 38828TIP3 H173058 0.418 4.914 1.374 -0.9954 -0.9163 -0.7656 38828TIP3 H273059 0.367 4.885 1.514 0.9874 0.8279 0.3808 38829TIP3 OH273060 4.369 8.642 1.585 0.3187 -0.5560 0.1522 38829TIP3 H173061 4.431 8.697 1.536 -0.6275 -0.9029 -1.4899 38829TIP3 H273062 4.323 8.704 1.642 1.1457 -0.0711 0.3102 38830TIP3 OH273063 8.070 2.033 3.973 0.0523 0.9801 0.0897 38830TIP3 H173064 8.040 2.051 4.062 0.2168 0.2496 0.3006 38830TIP3 H273065 8.007 2.078 3.917 -0.7326 0.4912 0.5578 38831TIP3 OH273066 8.575 10.886 0.563 0.3589 -0.0533 0.3650 38831TIP3 H173067 8.507 10.953 0.554 0.2982 -0.1590 0.0264 38831TIP3 H273068 8.658 10.934 0.557 0.3187 0.1198 1.1137 38832TIP3 OH273069 3.155 6.692 13.227 0.2723 -0.6574 -0.1144 38832TIP3 H173070 3.184 6.601 13.221 -1.0803 -1.0748 -0.5349 38832TIP3 H273071 3.179 6.731 13.143 1.9660 -0.2501 0.5058 38833TIP3 OH273072 6.181 6.782 1.422 0.2521 -0.3457 0.3164 38833TIP3 H173073 6.090 6.776 1.393 0.4376 -1.6617 -0.0377 38833TIP3 H273074 6.195 6.876 1.435 -0.6715 0.0352 -1.1478 38834TIP3 OH273075 2.806 4.827 3.481 -0.2503 -0.1833 -0.3048 38834TIP3 H173076 2.743 4.868 3.422 0.9122 0.7322 -0.9622 38834TIP3 H273077 2.831 4.746 3.437 -2.1452 -1.4105 0.7393 38835TIP3 OH273078 0.749 6.757 3.639 -0.0064 0.3332 0.5765 38835TIP3 H173079 0.726 6.681 3.584 -0.4543 -0.8746 2.3494 38835TIP3 H273080 0.833 6.734 3.678 -1.0609 -0.2192 2.6867 38836TIP3 OH273081 0.490 7.154 1.772 -0.3811 -0.9507 0.2824 38836TIP3 H173082 0.523 7.140 1.683 0.0315 0.2599 0.2381 38836TIP3 H273083 0.441 7.074 1.791 -1.2849 -0.8540 -1.4011 38837TIP3 OH273084 5.017 4.934 3.562 0.7767 0.0365 -0.1956 38837TIP3 H173085 4.970 4.965 3.484 -0.6964 -1.0837 0.2239 38837TIP3 H273086 5.031 5.013 3.614 0.2338 0.5264 -0.7734 38838TIP3 OH273087 0.535 6.011 0.613 -0.1679 0.6606 -0.3033 38838TIP3 H173088 0.530 6.098 0.572 -1.9928 -0.4111 -2.6298 38838TIP3 H273089 0.559 5.952 0.542 -1.8699 -1.1161 0.4948 38839TIP3 OH273090 1.448 4.681 9.594 0.0305 -0.0350 0.1418 38839TIP3 H173091 1.418 4.592 9.614 -1.2207 0.6427 1.3740 38839TIP3 H273092 1.430 4.691 9.500 0.7761 -1.2711 -0.1706 38840TIP3 OH273093 0.608 3.402 1.985 0.3055 0.6807 0.2176 38840TIP3 H173094 0.518 3.421 2.013 0.1114 1.5323 -0.9094 38840TIP3 H273095 0.636 3.330 2.042 -1.5403 -0.4904 -0.2633 38841TIP3 OH273096 4.095 6.423 3.518 -0.1132 -0.1994 0.0518 38841TIP3 H173097 4.065 6.504 3.476 -1.1628 -0.4380 0.3060 38841TIP3 H273098 4.184 6.410 3.485 -0.3125 0.5078 -0.7991 38842TIP3 OH273099 10.175 9.557 2.588 0.3989 -0.3502 0.6328 38842TIP3 H173100 10.257 9.588 2.550 -0.9101 1.4417 -0.9262 38842TIP3 H273101 10.180 9.462 2.583 1.2528 -0.2519 -2.0574 38843TIP3 OH273102 1.372 9.783 4.128 -0.0449 -0.2846 -0.3140 38843TIP3 H173103 1.379 9.699 4.082 -1.3807 -0.9254 0.6116 38843TIP3 H273104 1.440 9.779 4.195 -0.0306 -0.5854 -0.3448 38844TIP3 OH273105 0.778 0.172 12.795 0.2223 0.0148 0.4571 38844TIP3 H173106 0.764 0.253 12.844 3.5124 0.8224 0.3218 38844TIP3 H273107 0.712 0.174 12.726 1.2095 3.5568 -0.6063 38845TIP3 OH273108 6.838 6.486 3.693 -0.2951 0.1622 -0.1543 38845TIP3 H173109 6.893 6.431 3.749 -0.8388 -1.5351 -1.2149 38845TIP3 H273110 6.817 6.562 3.747 -0.6762 -1.3305 1.9002 38846TIP3 OH273111 0.653 11.602 3.254 -0.1755 -0.9815 0.1735 38846TIP3 H173112 0.597 11.542 3.304 -1.4822 -0.2405 -0.3654 38846TIP3 H273113 0.667 11.677 3.311 -0.5660 -0.7226 -0.0683 38847TIP3 OH273114 6.992 0.506 3.075 -0.4001 0.2918 -0.2108 38847TIP3 H173115 6.971 0.433 3.016 0.0498 -0.0255 0.0117 38847TIP3 H273116 6.929 0.574 3.052 -0.1420 0.2285 -1.1585 38848TIP3 OH273117 6.781 7.810 1.225 -0.1709 0.0142 0.0213 38848TIP3 H173118 6.748 7.899 1.218 -1.0485 -0.1188 1.9693 38848TIP3 H273119 6.859 7.817 1.280 -1.4379 -0.6281 1.9923 38849TIP3 OH273120 6.408 8.698 0.786 -0.3937 -0.1420 -0.3086 38849TIP3 H173121 6.409 8.643 0.864 -0.9071 0.2614 -0.0086 38849TIP3 H273122 6.388 8.786 0.820 -1.1754 -0.0670 -0.9557 38850TIP3 OH273123 10.259 6.846 12.301 -0.7731 -0.1359 0.2515 38850TIP3 H173124 10.239 6.796 12.222 0.5590 -0.9292 0.3879 38850TIP3 H273125 10.354 6.863 12.295 -0.8378 0.6260 1.2056 38851TIP3 OH273126 10.906 2.758 1.336 0.0049 0.4701 0.3792 38851TIP3 H173127 10.904 2.852 1.355 -1.1766 -0.0038 2.9942 38851TIP3 H273128 10.986 2.726 1.378 0.7566 0.3426 -1.0640 38852TIP3 OH273129 8.505 5.383 2.336 -0.0545 -0.1019 -0.2242 38852TIP3 H173130 8.478 5.374 2.428 -0.4252 1.3573 -0.1624 38852TIP3 H273131 8.594 5.347 2.334 -0.7493 -1.9371 0.2732 38853TIP3 OH273132 9.711 7.120 0.423 -0.1299 0.0010 0.2841 38853TIP3 H173133 9.772 7.091 0.355 -2.0599 -1.7589 -0.8298 38853TIP3 H273134 9.709 7.047 0.485 -1.0228 0.0581 0.3325 38854TIP3 OH273135 9.619 3.385 3.398 0.5802 0.4868 -0.2006 38854TIP3 H173136 9.591 3.436 3.473 -2.9333 -0.1301 -0.9274 38854TIP3 H273137 9.589 3.296 3.416 0.0352 0.2347 -2.0938 38855TIP3 OH273138 1.285 6.679 5.060 0.2266 -0.5324 -0.1039 38855TIP3 H173139 1.286 6.615 5.131 -0.1018 0.7646 1.1226 38855TIP3 H273140 1.224 6.642 4.995 -0.2268 -1.2898 0.7308 38856TIP3 OH273141 6.763 9.164 5.281 -0.1876 0.5057 -0.0680 38856TIP3 H173142 6.707 9.240 5.271 0.2546 0.7875 -0.4271 38856TIP3 H273143 6.703 9.092 5.302 -0.4836 1.2336 1.7477 38857TIP3 OH273144 1.697 7.530 10.112 -0.0405 -0.5081 -0.2867 38857TIP3 H173145 1.745 7.611 10.096 -0.3527 -0.4551 -0.9738 38857TIP3 H273146 1.606 7.556 10.117 -0.0142 -0.5950 1.1263 38858TIP3 OH273147 4.250 7.229 12.751 0.2666 0.1091 0.5290 38858TIP3 H173148 4.198 7.158 12.790 -1.7297 2.3720 2.2579 38858TIP3 H273149 4.320 7.245 12.815 1.3310 -0.9003 -0.3422 38859TIP3 OH273150 7.433 3.897 1.926 -0.0847 -0.6144 0.1546 38859TIP3 H173151 7.488 3.972 1.947 -0.7131 -0.1866 0.3042 38859TIP3 H273152 7.348 3.918 1.964 -0.6264 -0.8271 -0.8997 38860TIP3 OH273153 1.655 5.665 4.451 -0.3683 -0.0261 0.0887 38860TIP3 H173154 1.687 5.690 4.538 1.7001 -1.3772 -0.2154 38860TIP3 H273155 1.690 5.732 4.392 1.2244 -1.0033 -0.1215 38861TIP3 OH273156 1.386 4.420 12.940 0.2392 -0.0766 -0.3187 38861TIP3 H173157 1.405 4.369 13.019 -2.1733 1.2296 1.2439 38861TIP3 H273158 1.298 4.392 12.914 -0.0263 1.3202 -1.0178 38862TIP3 OH273159 7.368 8.333 1.053 -0.3717 0.2658 0.7522 38862TIP3 H173160 7.381 8.242 1.027 -2.1551 0.4137 -0.8392 38862TIP3 H273161 7.443 8.353 1.109 -0.8106 -2.7074 2.6623 38863TIP3 OH273162 10.155 2.143 3.049 -0.4052 0.5096 0.1899 38863TIP3 H173163 10.250 2.143 3.057 -0.3418 -2.3857 0.5541 38863TIP3 H273164 10.123 2.111 3.133 -1.5548 -0.5908 -0.6187 38864TIP3 OH273165 5.036 1.094 12.372 0.3746 0.0978 0.0501 38864TIP3 H173166 4.977 1.162 12.341 1.1971 1.4427 1.2960 38864TIP3 H273167 4.987 1.048 12.441 -0.8848 -1.8966 -2.0457 38865TIP3 OH273168 7.929 4.194 2.790 0.2078 0.4031 0.2012 38865TIP3 H173169 7.929 4.138 2.867 1.1660 1.1786 0.7806 38865TIP3 H273170 7.858 4.160 2.736 0.3419 -0.9452 0.8362 38866TIP3 OH273171 9.453 3.198 2.758 0.3901 -0.3482 0.3703 38866TIP3 H173172 9.433 3.180 2.666 -0.6574 -1.5817 0.8094 38866TIP3 H273173 9.542 3.234 2.756 0.1552 0.2233 -1.1649 38867TIP3 OH273174 9.120 9.820 2.333 0.3310 0.2132 -0.4364 38867TIP3 H173175 9.053 9.772 2.284 0.8862 -1.8813 0.7564 38867TIP3 H273176 9.203 9.791 2.294 0.6658 1.3271 -0.6179 38868TIP3 OH273177 2.949 9.330 0.235 -0.1349 0.2864 0.4021 38868TIP3 H173178 2.978 9.416 0.204 -0.3391 -0.6635 -2.8134 38868TIP3 H273179 2.854 9.339 0.244 -0.8817 -0.4922 -4.1106 38869TIP3 OH273180 10.421 6.489 4.233 0.1559 -0.6545 -0.3590 38869TIP3 H173181 10.439 6.578 4.201 -1.0737 -1.1410 -2.6209 38869TIP3 H273182 10.328 6.490 4.255 -0.6847 -2.0700 -3.3074 38870TIP3 OH273183 7.514 0.463 4.263 0.1560 0.3852 0.3878 38870TIP3 H173184 7.458 0.539 4.250 -0.8393 -0.5423 -1.1913 38870TIP3 H273185 7.590 0.479 4.207 0.5618 0.7817 1.0458 38871TIP3 OH273186 2.004 10.169 1.659 -0.2866 0.4739 0.1482 38871TIP3 H173187 1.944 10.108 1.702 1.1940 0.3687 2.2663 38871TIP3 H273188 1.978 10.255 1.693 1.0262 0.3695 1.5326 38872TIP3 OH273189 6.153 4.809 1.145 0.4336 0.0249 0.2608 38872TIP3 H173190 6.161 4.719 1.113 -2.3603 -1.0754 2.2702 38872TIP3 H273191 6.141 4.861 1.066 0.2940 -1.6188 -0.8517 38873TIP3 OH273192 3.765 10.740 3.785 0.2887 -0.1905 0.4771 38873TIP3 H173193 3.733 10.803 3.721 0.5181 -1.3432 -0.8162 38873TIP3 H273194 3.855 10.722 3.758 0.6312 -0.1907 1.5479 38874TIP3 OH273195 5.479 2.847 8.615 0.0718 0.4592 -0.0112 38874TIP3 H173196 5.558 2.894 8.640 0.3868 0.0965 -0.3075 38874TIP3 H273197 5.464 2.871 8.524 0.0142 0.2998 -0.0455 38875TIP3 OH273198 3.477 1.388 3.022 0.1931 -0.0088 -0.0178 38875TIP3 H173199 3.558 1.410 3.068 0.2160 -0.7501 0.3067 38875TIP3 H273200 3.463 1.295 3.041 -2.0646 0.6319 2.0493 38876TIP3 OH273201 5.654 5.474 2.732 -0.7827 -0.2952 0.2419 38876TIP3 H173202 5.591 5.402 2.736 0.2262 -1.2150 -0.2749 38876TIP3 H273203 5.652 5.503 2.641 -0.1595 -0.6046 0.1268 38877TIP3 OH273204 0.960 4.143 5.370 0.6501 0.6173 0.3679 38877TIP3 H173205 0.988 4.207 5.434 0.1083 -0.2464 1.5015 38877TIP3 H273206 1.038 4.125 5.317 0.8998 1.9023 0.2645 38878TIP3 OH273207 0.884 6.162 0.202 -0.2469 -0.4489 0.5316 38878TIP3 H173208 0.829 6.095 0.164 -0.7178 0.0597 0.2999 38878TIP3 H273209 0.934 6.197 0.129 -0.1807 -0.3819 0.6079 38879TIP3 OH273210 8.741 2.603 4.036 -0.2267 -0.0562 -0.2451 38879TIP3 H173211 8.830 2.635 4.051 0.0646 -1.5055 1.5941 38879TIP3 H273212 8.744 2.511 4.063 -2.2148 -0.2189 -0.4008 38880TIP3 OH273213 5.288 9.044 3.074 -0.2290 0.0516 -0.4541 38880TIP3 H173214 5.302 9.076 3.163 -2.0185 -0.1302 -0.0802 38880TIP3 H273215 5.267 8.951 3.084 1.8759 -0.5817 -1.2958 38881TIP3 OH273216 6.032 8.508 1.213 -0.2593 0.5739 -0.3709 38881TIP3 H173217 6.038 8.501 1.308 -0.4842 -0.1473 -0.3994 38881TIP3 H273218 5.938 8.503 1.195 -0.1500 -0.5183 -0.7054 38882TIP3 OH273219 4.583 6.776 3.723 0.0340 -0.0366 0.5780 38882TIP3 H173220 4.635 6.852 3.700 -2.1859 1.0025 -1.4072 38882TIP3 H273221 4.494 6.798 3.697 -0.8076 -3.0996 0.3802 38883TIP3 OH273222 4.254 2.827 3.773 0.5140 0.0294 -0.0466 38883TIP3 H173223 4.347 2.821 3.752 0.7688 0.6184 0.8551 38883TIP3 H273224 4.211 2.837 3.688 1.1173 -1.7299 -0.5977 38884TIP3 OH273225 9.119 2.827 13.408 -0.2160 0.2245 -0.3092 38884TIP3 H173226 9.032 2.844 13.445 0.2847 -2.5005 2.6263 38884TIP3 H273227 9.109 2.743 13.363 0.9676 -0.4039 0.5592 38885TIP3 OH273228 0.961 1.182 13.499 -0.6128 -0.2441 0.0425 38885TIP3 H173229 0.926 1.165 13.586 0.5281 1.3510 0.8724 38885TIP3 H273230 1.056 1.176 13.510 -0.4822 -1.6458 -1.4912 38886TIP3 OH273231 8.504 7.122 10.990 0.7555 0.4421 -0.4228 38886TIP3 H173232 8.412 7.149 10.986 0.8298 0.8195 0.2326 38886TIP3 H273233 8.521 7.081 10.905 0.1538 0.9151 -0.7782 38887TIP3 OH273234 6.239 5.056 8.348 -0.1641 -0.1778 0.1784 38887TIP3 H173235 6.249 5.132 8.406 2.0097 -0.1379 -0.1459 38887TIP3 H273236 6.258 4.981 8.404 -0.2515 -0.3068 0.0331 38888TIP3 OH273237 4.981 5.194 3.681 -0.2789 0.1193 0.4239 38888TIP3 H173238 4.924 5.254 3.729 0.5616 -0.3978 2.1501 38888TIP3 H273239 5.028 5.249 3.620 -0.5327 0.9967 1.0066 38889TIP3 OH273240 2.463 1.223 0.887 -0.0102 -0.3687 0.1671 38889TIP3 H173241 2.415 1.172 0.953 2.2394 -1.6840 0.9167 38889TIP3 H273242 2.395 1.261 0.832 -1.9359 -0.6616 2.1936 38890TIP3 OH273243 1.783 8.408 4.628 -0.3437 -0.2705 0.7590 38890TIP3 H173244 1.809 8.365 4.547 -3.7405 0.1201 -0.6947 38890TIP3 H273245 1.795 8.342 4.696 1.1257 -1.1095 -0.2808 38891TIP3 OH273246 5.203 5.806 3.402 -0.1128 0.0620 -0.2126 38891TIP3 H173247 5.291 5.771 3.418 -0.8471 -1.1611 1.3195 38891TIP3 H273248 5.145 5.732 3.412 -1.2783 0.5855 -2.4430 38892TIP3 OH273249 4.885 3.910 4.016 0.1163 -0.3283 -0.3458 38892TIP3 H173250 4.879 3.908 3.921 0.6027 1.4658 -0.4412 38892TIP3 H273251 4.962 3.963 4.034 -0.9734 0.8496 1.0651 38893TIP3 OH273252 3.441 6.525 1.613 -0.2564 -0.1388 0.1062 38893TIP3 H173253 3.526 6.487 1.589 0.8007 1.3157 1.3321 38893TIP3 H273254 3.415 6.478 1.692 -0.4083 -0.3248 -0.0541 38894TIP3 OH273255 7.320 6.533 13.521 -0.0141 0.1305 -0.1897 38894TIP3 H173256 7.263 6.608 13.537 -0.8096 -0.6435 0.6919 38894TIP3 H273257 7.352 6.508 13.607 2.1122 0.8633 -0.7055 38895TIP3 OH273258 1.507 4.201 10.751 -0.4300 -0.5429 -0.4548 38895TIP3 H173259 1.516 4.217 10.657 -0.9799 -1.4090 -0.6590 38895TIP3 H273260 1.469 4.114 10.758 0.8704 -1.0724 0.6011 38896TIP3 OH273261 1.269 5.775 0.231 -0.2019 -0.3410 -0.0528 38896TIP3 H173262 1.196 5.831 0.258 0.4089 0.4323 0.0256 38896TIP3 H273263 1.347 5.828 0.248 0.6651 -2.3454 2.9796 38897TIP3 OH273264 3.168 6.886 3.950 0.0000 0.0943 0.1856 38897TIP3 H173265 3.116 6.812 3.981 0.7235 0.3690 2.1947 38897TIP3 H273266 3.240 6.846 3.902 -0.2139 -0.4527 0.3096 38898TIP3 OH273267 8.760 3.828 3.486 -0.1083 0.0626 -0.2670 38898TIP3 H173268 8.836 3.868 3.444 -1.5641 2.8930 -0.4277 38898TIP3 H273269 8.747 3.746 3.437 1.6865 0.4041 -1.4377 38899TIP3 OH273270 4.960 5.236 11.783 -0.2743 0.2266 0.3629 38899TIP3 H173271 5.014 5.291 11.726 -0.3174 -1.0972 -1.0338 38899TIP3 H273272 4.886 5.292 11.807 -1.2812 0.3268 -2.5092 38900TIP3 OH273273 5.450 1.556 2.660 0.3474 -0.5568 0.5190 38900TIP3 H173274 5.530 1.520 2.623 3.2230 1.8043 3.6904 38900TIP3 H273275 5.400 1.589 2.585 2.2133 -2.2734 -1.5960 38901TIP3 OH273276 7.273 4.391 3.316 0.1993 -0.0692 -0.1273 38901TIP3 H173277 7.280 4.310 3.366 -0.7850 -0.2031 -0.1813 38901TIP3 H273278 7.360 4.431 3.322 -0.3624 1.0499 3.6613 38902TIP3 OH273279 7.996 8.109 3.289 0.0131 -0.1421 0.1041 38902TIP3 H173280 8.076 8.060 3.311 -0.9893 -2.1830 -0.5509 38902TIP3 H273281 8.019 8.200 3.305 1.4841 -0.8959 3.0492 38903TIP3 OH273282 2.002 6.030 0.498 0.1125 -0.8124 0.5204 38903TIP3 H173283 1.998 6.030 0.594 -2.0475 -2.4537 0.5191 38903TIP3 H273284 1.973 5.942 0.473 -0.2961 -0.1201 -1.6498 38904TIP3 OH273285 8.928 6.922 2.379 -0.3782 -0.6097 0.4172 38904TIP3 H173286 8.880 6.994 2.421 -0.5283 0.0959 -0.9031 38904TIP3 H273287 9.018 6.933 2.407 -0.3823 0.1707 0.1387 38905TIP3 OH273288 8.833 7.822 11.114 0.1513 -0.1374 0.8053 38905TIP3 H173289 8.758 7.880 11.131 1.4951 1.9794 -0.1325 38905TIP3 H273290 8.894 7.839 11.186 0.4468 -0.6082 0.6706 38906TIP3 OH273291 5.670 7.575 0.114 -0.0304 -0.0379 -0.6319 38906TIP3 H173292 5.664 7.601 0.206 1.2259 1.1446 -0.8474 38906TIP3 H273293 5.700 7.484 0.117 2.1945 0.6609 0.1619 38907TIP3 OH273294 3.134 4.665 1.942 -0.0473 0.2397 -0.3890 38907TIP3 H173295 3.227 4.643 1.936 -0.4567 -2.1536 0.7968 38907TIP3 H273296 3.133 4.750 1.986 1.5956 -0.6696 1.6267 38908TIP3 OH273297 5.776 2.727 12.675 -0.0232 0.0587 -0.5174 38908TIP3 H173298 5.790 2.821 12.659 -0.2932 0.1052 -0.4943 38908TIP3 H273299 5.712 2.725 12.746 -0.1833 -0.1431 -0.6681 38909TIP3 OH273300 8.154 3.068 1.810 0.2496 -0.0111 0.2505 38909TIP3 H173301 8.072 3.059 1.858 0.3350 -1.1655 0.1995 38909TIP3 H273302 8.202 2.987 1.828 -0.7039 -1.6804 -3.6171 38910TIP3 OH273303 4.569 6.798 13.585 0.5253 0.1800 -0.0234 38910TIP3 H173304 4.623 6.757 13.653 0.2779 -0.7462 -0.3743 38910TIP3 H273305 4.573 6.737 13.511 -0.4059 0.4640 -0.3149 38911TIP3 OH273306 9.081 2.414 12.733 -0.0751 -0.7485 -0.5210 38911TIP3 H173307 9.163 2.390 12.689 0.6451 1.6672 -0.6517 38911TIP3 H273308 9.019 2.430 12.662 -0.2099 -1.0568 -0.4751 38912TIP3 OH273309 5.960 3.304 2.261 -0.2549 -0.0701 0.4293 38912TIP3 H173310 6.042 3.301 2.212 0.8493 1.8256 2.0228 38912TIP3 H273311 5.914 3.381 2.226 0.3571 1.0513 1.9736 38913TIP3 OH273312 6.233 2.510 4.565 0.2165 -0.3920 -0.3297 38913TIP3 H173313 6.252 2.595 4.526 1.7079 0.2411 1.6059 38913TIP3 H273314 6.287 2.448 4.516 0.3945 0.0279 -0.6713 38914TIP3 OH273315 5.675 5.796 3.960 0.2765 0.5260 -0.2273 38914TIP3 H173316 5.582 5.819 3.968 0.1800 0.4997 -1.1949 38914TIP3 H273317 5.701 5.829 3.874 0.6157 -1.3351 -0.8850 38915TIP3 OH273318 10.236 2.927 1.599 -0.1298 -0.1603 0.2797 38915TIP3 H173319 10.184 2.848 1.582 0.5967 -0.7992 0.9154 38915TIP3 H273320 10.326 2.895 1.607 0.1914 0.7494 0.4736 38916TIP3 OH273321 5.863 6.172 2.592 0.1600 -0.1668 0.4085 38916TIP3 H173322 5.777 6.148 2.558 0.2413 0.3089 -0.1446 38916TIP3 H273323 5.858 6.153 2.686 -0.2252 -1.0356 0.2198 38917TIP3 OH273324 3.555 5.939 4.140 0.0465 0.8316 0.2137 38917TIP3 H173325 3.558 6.001 4.213 -1.3790 1.7096 -0.4236 38917TIP3 H273326 3.647 5.919 4.122 0.4251 -0.0372 2.7194 38918TIP3 OH273327 6.745 2.658 2.553 0.2301 -0.1201 0.3883 38918TIP3 H173328 6.663 2.628 2.513 -0.9817 1.3092 1.6455 38918TIP3 H273329 6.731 2.751 2.569 1.8612 0.0145 1.2461 38919TIP3 OH273330 2.230 7.727 1.496 0.2440 -0.0651 -0.0036 38919TIP3 H173331 2.268 7.813 1.515 0.9817 0.4945 -3.4630 38919TIP3 H273332 2.269 7.701 1.413 -1.4117 -2.9286 -0.0237 38920TIP3 OH273333 3.036 1.484 13.585 0.1694 -0.2921 -0.3061 38920TIP3 H173334 3.039 1.388 13.589 -2.5098 -0.4378 -0.2440 38920TIP3 H273335 3.083 1.506 13.505 1.1348 -1.6236 -0.1294 38921TIP3 OH273336 6.709 9.774 1.603 -0.1155 -0.1512 -0.1522 38921TIP3 H173337 6.728 9.681 1.614 -2.1324 -0.5081 0.7176 38921TIP3 H273338 6.759 9.817 1.672 1.4663 -0.4621 -1.0551 38922TIP3 OH273339 3.881 4.316 2.780 -0.3825 -0.3559 0.3894 38922TIP3 H173340 3.901 4.376 2.708 0.2693 -0.8351 0.1613 38922TIP3 H273341 3.948 4.336 2.846 -0.8213 -0.0961 0.7639 38923TIP3 OH273342 0.902 9.193 3.835 -0.6644 -0.0759 0.1058 38923TIP3 H173343 0.875 9.280 3.807 0.6248 0.4671 0.4497 38923TIP3 H273344 0.893 9.195 3.930 1.5846 0.5426 0.3643 38924TIP3 OH273345 8.710 3.526 1.818 0.7910 0.0565 0.3471 38924TIP3 H173346 8.758 3.445 1.801 -0.5422 -0.2079 -2.6260 38924TIP3 H273347 8.768 3.576 1.877 6.1985 0.8796 -4.7225 38925TIP3 OH273348 4.783 0.195 13.348 -0.4858 -0.0258 -0.5814 38925TIP3 H173349 4.835 0.158 13.419 -1.6868 -0.6881 -0.0275 38925TIP3 H273350 4.835 0.178 13.269 0.7571 0.5189 0.0801 38926TIP3 OH273351 4.903 8.368 0.427 0.2769 -0.3360 -0.2047 38926TIP3 H173352 4.984 8.417 0.435 0.9845 -1.0207 -2.4652 38926TIP3 H273353 4.844 8.427 0.380 -0.6394 0.1974 1.5065 38927TIP3 OH273354 4.052 3.826 5.250 0.1421 -0.0716 -0.2423 38927TIP3 H173355 4.104 3.901 5.220 -1.4098 -0.2455 -3.9980 38927TIP3 H273356 3.961 3.854 5.237 -0.5326 -1.8511 0.3938 38928TIP3 OH273357 3.461 8.521 4.109 0.1866 -0.2384 0.1500 38928TIP3 H173358 3.454 8.493 4.017 0.8788 -0.2578 0.0985 38928TIP3 H273359 3.478 8.440 4.157 -1.4489 -0.4277 0.4760 38929TIP3 OH273360 0.621 1.853 4.990 0.4631 -0.3762 -0.2802 38929TIP3 H173361 0.644 1.932 4.941 -3.8579 1.4240 0.0995 38929TIP3 H273362 0.667 1.782 4.945 3.3525 2.1006 -1.5729 38930TIP3 OH273363 4.730 0.616 1.821 -0.1489 0.0231 0.0484 38930TIP3 H173364 4.811 0.666 1.827 -0.1604 0.1073 -0.4524 38930TIP3 H273365 4.707 0.596 1.912 -0.4299 1.3769 0.2935 38931TIP3 OH273366 6.810 1.316 11.981 -0.0767 -0.4881 0.3578 38931TIP3 H173367 6.900 1.319 12.012 -0.0623 -0.8411 0.3535 38931TIP3 H273368 6.799 1.227 11.947 0.5962 0.4879 -2.6829 38932TIP3 OH273369 3.110 3.753 3.462 -0.6590 0.1969 -0.8056 38932TIP3 H173370 3.137 3.693 3.392 -1.9640 -0.4272 -0.7995 38932TIP3 H273371 3.099 3.837 3.417 0.9681 0.4269 -0.8531 38933TIP3 OH273372 2.448 5.544 9.265 0.2159 -0.2762 0.9454 38933TIP3 H173373 2.400 5.598 9.202 0.0162 -0.5412 0.8663 38933TIP3 H273374 2.381 5.512 9.325 0.2995 -0.6002 0.8716 38934TIP3 OH273375 6.200 5.219 1.685 -0.6059 0.2391 0.0643 38934TIP3 H173376 6.144 5.265 1.622 -0.1361 -0.3112 -0.7644 38934TIP3 H273377 6.162 5.241 1.770 0.3816 3.3122 -0.1555 38935TIP3 OH273378 6.704 8.672 3.080 0.7718 0.1406 -0.0489 38935TIP3 H173379 6.641 8.708 3.018 1.3517 0.4557 -0.4589 38935TIP3 H273380 6.777 8.735 3.080 0.0723 1.0805 2.2159 38936TIP3 OH273381 7.463 1.523 12.986 -0.1768 -0.3873 -0.0189 38936TIP3 H173382 7.540 1.517 13.042 1.5456 0.7923 -2.1096 38936TIP3 H273383 7.498 1.544 12.899 -2.6868 -2.0416 -1.5720 38937TIP3 OH273384 5.645 11.519 0.858 -0.5130 0.0995 0.1347 38937TIP3 H173385 5.677 11.473 0.936 -0.0803 -0.8869 -0.6017 38937TIP3 H273386 5.717 11.513 0.795 -1.2948 -0.1535 -0.7567 38938TIP3 OH273387 10.461 0.236 10.226 -0.0071 0.8545 0.0912 38938TIP3 H173388 10.508 0.251 10.308 -0.8373 1.4105 0.4812 38938TIP3 H273389 10.372 0.212 10.253 -1.0383 3.5014 -0.5989 38939TIP3 OH273390 7.346 7.717 4.379 0.3832 0.1229 -0.7752 38939TIP3 H173391 7.396 7.660 4.436 1.4476 0.9772 -0.8219 38939TIP3 H273392 7.394 7.800 4.379 -0.3850 0.5977 -1.7634 38940TIP3 OH273393 6.778 6.220 10.423 0.0021 0.3933 0.1871 38940TIP3 H173394 6.781 6.177 10.509 -0.9904 -0.6167 -0.2571 38940TIP3 H273395 6.687 6.249 10.414 0.0890 0.4688 -0.5280 38941TIP3 OH273396 6.043 3.726 3.197 0.3651 0.0515 0.0498 38941TIP3 H173397 6.121 3.735 3.142 0.8096 -1.3477 0.4086 38941TIP3 H273398 6.068 3.661 3.263 -0.8953 0.0681 0.5687 38942TIP3 OH273399 7.440 6.775 3.828 -0.0557 0.0866 -0.0576 38942TIP3 H173400 7.470 6.865 3.820 -0.2060 0.0002 -2.0517 38942TIP3 H273401 7.496 6.737 3.896 0.6221 1.4257 0.1583 38943TIP3 OH273402 1.402 0.004 1.483 0.1632 0.0279 0.7113 38943TIP3 H173403 1.361 0.090 1.480 2.2662 1.0698 -1.1450 38943TIP3 H273404 1.431 -0.006 1.574 0.2481 1.4668 0.8592 38944TIP3 OH273405 4.729 5.074 4.515 -0.3734 -0.4273 -0.2004 38944TIP3 H173406 4.634 5.064 4.507 -0.4225 -0.4679 0.4187 38944TIP3 H273407 4.750 5.041 4.602 0.3545 -1.4336 -0.7313 38945TIP3 OH273408 9.611 6.307 0.456 -0.2466 0.1962 -0.0988 38945TIP3 H173409 9.635 6.396 0.430 -1.8817 0.9601 0.8617 38945TIP3 H273410 9.572 6.269 0.378 0.9601 0.1002 -0.6786 38946TIP3 OH273411 0.982 9.994 0.881 0.0798 -0.1158 0.0137 38946TIP3 H173412 1.058 9.936 0.883 -0.2584 -0.6426 -1.4978 38946TIP3 H273413 0.914 9.944 0.836 -2.0018 -0.5955 3.3406 38947TIP3 OH273414 10.449 5.328 12.089 -0.2551 -0.2991 0.2112 38947TIP3 H173415 10.506 5.361 12.019 0.3349 0.5613 1.0718 38947TIP3 H273416 10.378 5.284 12.043 0.2448 0.0432 -0.9291 38948TIP3 OH273417 8.231 4.465 1.128 -0.7812 -0.0179 -0.0466 38948TIP3 H173418 8.250 4.376 1.099 1.2027 0.2578 0.2697 38948TIP3 H273419 8.212 4.513 1.048 0.2198 -0.2731 -0.4535 38949TIP3 OH273420 6.425 0.641 3.974 -0.3056 -0.2840 0.0721 38949TIP3 H173421 6.397 0.651 4.065 -0.3774 -0.5825 0.0826 38949TIP3 H273422 6.344 0.624 3.926 -0.1939 -0.7095 0.0364 38950TIP3 OH273423 5.797 2.197 1.046 0.1850 -0.3241 -0.1034 38950TIP3 H173424 5.722 2.195 0.987 0.0446 1.4497 -0.0427 38950TIP3 H273425 5.873 2.191 0.988 0.0235 -1.5070 -0.2115 38951TIP3 OH273426 5.154 7.025 4.155 -0.1126 0.3936 0.1312 38951TIP3 H173427 5.118 7.025 4.066 -0.3262 0.1108 0.2166 38951TIP3 H273428 5.199 7.109 4.162 -0.4477 0.5970 -0.1032 38952TIP3 OH273429 9.109 4.665 9.024 0.3613 -0.0061 0.9842 38952TIP3 H173430 9.032 4.717 9.000 0.6134 -0.2736 -0.4994 38952TIP3 H273431 9.176 4.730 9.046 0.5972 0.3196 -0.6096 38953TIP3 OH273432 10.232 7.449 2.962 0.2645 0.2779 0.0848 38953TIP3 H173433 10.197 7.503 3.032 0.6982 0.9671 -0.2205 38953TIP3 H273434 10.265 7.512 2.897 -0.1888 -0.3417 -0.7709 38954TIP3 OH273435 4.347 6.975 4.150 0.3908 -0.1536 -0.0168 38954TIP3 H173436 4.373 6.921 4.075 -1.4350 0.0606 -0.8493 38954TIP3 H273437 4.266 6.936 4.181 0.2596 0.7513 0.8188 38955TIP3 OH273438 10.941 0.929 9.731 -0.6982 0.1671 -0.0870 38955TIP3 H173439 10.891 0.984 9.671 -0.7118 2.3172 1.7830 38955TIP3 H273440 10.877 0.898 9.794 -0.6313 -1.8691 -0.9311 38956TIP3 OH273441 4.958 0.525 2.153 0.1624 0.2211 0.0329 38956TIP3 H173442 4.939 0.451 2.211 1.4521 -0.0681 0.1137 38956TIP3 H273443 4.873 0.567 2.139 -0.3005 -0.1650 1.5063 38957TIP3 OH273444 10.882 2.293 12.748 -0.5996 -0.2339 -0.4553 38957TIP3 H173445 10.977 2.283 12.754 -0.5091 0.2334 -1.0533 38957TIP3 H273446 10.869 2.370 12.693 -1.3275 -0.4242 -0.5625 38958TIP3 OH273447 10.834 6.731 3.870 0.4332 -0.1071 0.5834 38958TIP3 H173448 10.900 6.678 3.914 0.9674 0.2638 0.2403 38958TIP3 H273449 10.873 6.754 3.785 -1.3070 -2.3782 -0.9458 38959TIP3 OH273450 9.938 5.165 0.768 0.5076 -0.1211 -0.2621 38959TIP3 H173451 9.849 5.130 0.778 0.2349 0.5702 -0.2101 38959TIP3 H273452 9.954 5.213 0.849 0.8743 -0.1244 -0.3332 38960TIP3 OH273453 4.859 6.967 3.186 0.2279 -0.4870 -0.2252 38960TIP3 H173454 4.947 7.003 3.177 0.1637 -0.5176 -1.0576 38960TIP3 H273455 4.872 6.872 3.183 0.1590 -0.4901 -0.4660 38961TIP3 OH273456 11.392 3.040 0.054 0.2880 -0.0968 0.0853 38961TIP3 H173457 11.361 2.951 0.070 -0.7961 -0.4256 -3.0377 38961TIP3 H273458 11.322 3.096 0.086 0.3993 -0.4224 0.9124 38962TIP3 OH273459 9.030 1.661 4.711 0.3956 -0.5443 0.3973 38962TIP3 H173460 8.952 1.674 4.765 0.9857 -1.1022 1.4162 38962TIP3 H273461 9.024 1.569 4.683 0.4550 -0.4567 0.0942 38963TIP3 OH273462 6.662 6.687 11.088 0.0824 0.1547 -0.3540 38963TIP3 H173463 6.746 6.727 11.068 0.2228 -0.0605 -0.1997 38963TIP3 H273464 6.606 6.760 11.114 0.0433 0.3727 -1.0362 38964TIP3 OH273465 4.366 8.440 2.823 -0.2004 0.0339 0.4084 38964TIP3 H173466 4.331 8.494 2.752 -1.0510 -0.7351 0.2196 38964TIP3 H273467 4.441 8.489 2.856 0.3871 0.2969 -1.1909 38965TIP3 OH273468 10.742 3.296 0.704 0.1973 0.2889 -0.0363 38965TIP3 H173469 10.763 3.375 0.654 -2.4750 0.5212 -0.9523 38965TIP3 H273470 10.701 3.328 0.784 -0.0167 -0.1661 0.0410 38966TIP3 OH273471 4.533 7.715 0.094 -0.0572 -0.6756 0.0003 38966TIP3 H173472 4.451 7.668 0.110 0.4676 -1.7681 -0.4481 38966TIP3 H273473 4.538 7.723 -0.001 -0.5110 0.9868 0.0933 38967TIP3 OH273474 7.115 8.886 12.002 1.1759 -0.3491 0.3202 38967TIP3 H173475 7.060 8.871 12.079 1.2106 2.0756 0.9052 38967TIP3 H273476 7.184 8.944 12.033 -0.4297 3.1667 -2.0221 38968TIP3 OH273477 0.950 11.431 12.991 0.2593 0.0595 0.5544 38968TIP3 H173478 0.869 11.481 12.996 -0.8652 -1.2011 -2.7372 38968TIP3 H273479 0.953 11.398 12.901 3.4240 -1.6513 1.1362 38969TIP3 OH273480 5.351 8.318 4.994 0.1815 -0.1404 0.1672 38969TIP3 H173481 5.367 8.359 4.909 -0.2445 -0.7338 -0.2045 38969TIP3 H273482 5.424 8.346 5.049 -0.5195 1.7826 0.1784 38970TIP3 OH273483 0.717 8.334 1.789 0.0424 0.0686 -1.0553 38970TIP3 H173484 0.783 8.403 1.780 -0.8076 2.0334 4.1753 38970TIP3 H273485 0.762 8.265 1.836 -0.8290 0.1037 -0.1497 38971TIP3 OH273486 8.671 3.272 0.619 -0.2924 -0.1448 -0.4299 38971TIP3 H173487 8.646 3.258 0.710 0.5903 1.6554 0.1329 38971TIP3 H273488 8.594 3.245 0.569 -2.5131 2.7901 1.0660 38972TIP3 OH273489 3.416 6.186 1.175 -0.2886 0.1210 0.6763 38972TIP3 H173490 3.445 6.274 1.199 0.2335 -0.3947 2.0061 38972TIP3 H273491 3.484 6.128 1.210 -0.0729 -0.7682 -1.1054 38973TIP3 OH273492 7.557 2.621 3.765 -0.4228 0.5905 0.0821 38973TIP3 H173493 7.573 2.649 3.855 2.4474 0.8016 -0.3911 38973TIP3 H273494 7.497 2.687 3.730 -3.6109 -0.7975 2.3963 38974TIP3 OH273495 9.017 8.647 2.459 -0.5756 0.0395 0.0862 38974TIP3 H173496 8.979 8.681 2.540 -0.4772 3.1417 -1.0711 38974TIP3 H273497 8.942 8.609 2.412 -1.0444 0.2342 0.6592 38975TIP3 OH273498 1.041 0.056 1.870 0.2468 -0.3808 0.3103 38975TIP3 H173499 1.132 0.084 1.863 -0.3066 2.3236 2.1235 38975TIP3 H273500 0.995 0.107 1.804 -0.1637 -0.4367 0.5499 38976TIP3 OH273501 5.193 3.595 4.016 0.6753 -0.5572 -0.3175 38976TIP3 H173502 5.202 3.501 4.033 0.0914 -0.4632 0.5631 38976TIP3 H273503 5.244 3.610 3.936 0.8335 -1.6065 -0.4243 38977TIP3 OH273504 5.959 1.887 12.959 -0.9033 -0.6009 0.3264 38977TIP3 H173505 5.967 1.795 12.987 -1.0071 -1.2321 -1.5552 38977TIP3 H273506 6.020 1.895 12.886 0.5422 1.4025 1.6524 38978TIP3 OH273507 3.405 2.518 4.586 0.7346 0.6772 0.3153 38978TIP3 H173508 3.326 2.509 4.639 0.8655 1.6280 0.6775 38978TIP3 H273509 3.477 2.511 4.649 1.0471 -1.9515 -0.2103 38979TIP3 OH273510 9.107 3.330 13.030 -0.2555 0.0336 -0.2405 38979TIP3 H173511 9.033 3.310 13.088 1.7885 -1.6153 2.0181 38979TIP3 H273512 9.086 3.285 12.948 -2.4040 0.9060 -0.2533 38980TIP3 OH273513 1.605 10.974 0.766 0.5372 0.6676 0.8899 38980TIP3 H173514 1.516 10.980 0.734 1.1400 -1.9141 -1.6918 38980TIP3 H273515 1.658 11.016 0.698 1.6473 -2.8245 -0.6289 38981TIP3 OH273516 6.086 10.191 3.706 0.1908 -0.4713 0.4427 38981TIP3 H173517 6.047 10.148 3.783 -2.8778 2.1185 0.5520 38981TIP3 H273518 6.095 10.122 3.641 -1.1601 -1.9514 1.7584 38982TIP3 OH273519 2.295 10.018 4.456 0.5560 -0.6896 0.4740 38982TIP3 H173520 2.324 10.007 4.366 -0.0551 -0.4081 0.2385 38982TIP3 H273521 2.369 9.989 4.509 1.5304 0.6910 -0.0977 38983TIP3 OH273522 5.494 5.202 3.600 0.5720 0.3271 -0.5678 38983TIP3 H173523 5.432 5.143 3.644 2.0019 -2.0578 -1.5652 38983TIP3 H273524 5.479 5.187 3.507 0.7004 1.9117 -0.8693 38984TIP3 OH273525 8.172 6.582 3.548 -0.1687 -0.2650 0.1340 38984TIP3 H173526 8.237 6.624 3.604 1.6415 -1.0422 -1.2902 38984TIP3 H273527 8.184 6.622 3.462 -0.2895 -1.6902 -0.5867 38985TIP3 OH273528 11.211 8.354 4.092 0.0927 -0.2170 -0.0237 38985TIP3 H173529 11.262 8.422 4.047 0.1678 -0.9473 -1.0574 38985TIP3 H273530 11.231 8.368 4.185 1.3487 0.1847 -0.3305 38986TIP3 OH273531 4.272 11.612 0.203 -0.6256 0.0424 -0.7149 38986TIP3 H173532 4.295 11.555 0.276 0.5552 -0.6582 -1.5971 38986TIP3 H273533 4.178 11.628 0.214 -0.4418 0.1005 1.0365 38987TIP3 OH273534 6.523 11.348 0.451 0.3860 -0.4193 0.2936 38987TIP3 H173535 6.500 11.440 0.439 3.2380 0.3833 0.1829 38987TIP3 H273536 6.533 11.338 0.545 -1.9489 -1.2542 0.5212 38988TIP3 OH273537 7.481 6.190 0.635 0.0411 -0.0317 0.6224 38988TIP3 H173538 7.516 6.159 0.718 -0.2308 -0.4606 0.5833 38988TIP3 H273539 7.557 6.189 0.576 0.7761 2.4661 1.4042 38989TIP3 OH273540 2.524 0.657 5.044 -0.4132 0.3909 0.4489 38989TIP3 H173541 2.533 0.692 4.955 1.0896 -2.8044 -0.8085 38989TIP3 H273542 2.558 0.726 5.101 1.4638 1.3935 -1.7254 38990TIP3 OH273543 2.271 5.963 4.577 -0.1524 0.0098 -1.0022 38990TIP3 H173544 2.209 5.980 4.647 0.7565 -0.9834 0.0891 38990TIP3 H273545 2.357 5.970 4.618 0.4020 -0.6763 -1.9844 38991TIP3 OH273546 5.834 3.546 4.150 -0.1346 -0.0978 -0.2955 38991TIP3 H173547 5.751 3.569 4.191 0.2432 1.2115 -0.2227 38991TIP3 H273548 5.811 3.481 4.084 -0.9069 -1.3812 1.1747 38992TIP3 OH273549 3.889 2.592 4.636 -0.2546 -0.7812 0.5941 38992TIP3 H173550 3.921 2.558 4.720 2.0715 -0.3895 -0.0578 38992TIP3 H273551 3.890 2.687 4.646 1.3674 -0.6768 -0.2770 38993TIP3 OH273552 1.116 5.057 2.616 0.3214 0.3047 -0.9137 38993TIP3 H173553 1.135 4.965 2.637 -1.9440 0.0491 0.4137 38993TIP3 H273554 1.200 5.094 2.591 1.9980 -1.2860 1.8734 38994TIP3 OH273555 5.786 6.640 3.398 -0.1949 0.2521 0.6262 38994TIP3 H173556 5.718 6.708 3.403 -0.2224 0.1706 1.6824 38994TIP3 H273557 5.845 6.670 3.329 -0.5751 1.0152 0.6208 38995TIP3 OH273558 4.762 10.600 2.078 -0.3509 0.2187 0.1812 38995TIP3 H173559 4.699 10.641 2.137 0.9203 1.1286 0.9565 38995TIP3 H273560 4.766 10.508 2.106 0.1016 0.5955 1.4430 38996TIP3 OH273561 10.621 9.123 3.917 0.9249 0.4755 -0.6037 38996TIP3 H173562 10.541 9.163 3.951 -0.4747 -0.5874 -2.4410 38996TIP3 H273563 10.623 9.149 3.824 2.6670 0.3938 -0.6173 38997TIP3 OH273564 3.107 11.029 4.735 -0.2023 -0.5139 -0.4211 38997TIP3 H173565 3.188 11.052 4.779 0.2525 0.5380 -1.7425 38997TIP3 H273566 3.088 11.104 4.678 -1.3721 -1.3113 -1.1281 38998TIP3 OH273567 1.517 1.050 0.624 -0.5303 0.1436 0.3429 38998TIP3 H173568 1.542 1.115 0.689 0.8234 -1.8734 1.9685 38998TIP3 H273569 1.453 0.995 0.668 -0.7254 -0.3810 -0.5579 38999TIP3 OH273570 1.160 3.345 1.156 -0.2929 -0.0127 -0.2390 38999TIP3 H173571 1.172 3.421 1.099 -1.4239 -1.4828 -2.5807 38999TIP3 H273572 1.191 3.271 1.104 -0.9780 -1.3878 1.2371 39000TIP3 OH273573 3.081 10.582 4.510 0.0346 -0.1297 -0.5061 39000TIP3 H173574 2.989 10.595 4.533 -0.7674 -2.9834 -1.7222 39000TIP3 H273575 3.096 10.644 4.439 -0.3082 1.7691 0.9996 39001TIP3 OH273576 7.401 4.216 0.695 0.2103 0.1242 -0.3736 39001TIP3 H173577 7.478 4.219 0.637 -0.2158 1.5064 -0.9209 39001TIP3 H273578 7.409 4.295 0.748 -1.1736 0.6382 -0.8964 39002TIP3 OH273579 3.621 3.510 4.877 0.2177 -0.4427 0.2038 39002TIP3 H173580 3.532 3.473 4.876 0.2447 -0.5580 1.1381 39002TIP3 H273581 3.677 3.436 4.855 0.1212 -0.4749 0.0593 39003TIP3 OH273582 0.412 5.746 3.875 -0.3035 -0.0748 0.0573 39003TIP3 H173583 0.463 5.815 3.833 0.3880 0.2571 1.3632 39003TIP3 H273584 0.464 5.721 3.952 -1.3448 -0.8688 0.5373 39004TIP3 OH273585 5.060 3.460 4.775 -0.0228 -0.0397 0.5044 39004TIP3 H173586 5.140 3.408 4.766 -0.0963 -0.1193 0.3039 39004TIP3 H273587 5.084 3.530 4.836 0.0919 -0.2758 0.7357 39005TIP3 OH273588 1.720 1.420 0.848 0.3022 -0.4111 0.0793 39005TIP3 H173589 1.674 1.369 0.915 -1.5514 0.6906 -0.2897 39005TIP3 H273590 1.767 1.487 0.898 2.4751 -2.1453 0.5399 39006TIP3 OH273591 3.039 4.995 4.530 0.4233 0.3182 -0.2742 39006TIP3 H173592 3.116 5.049 4.551 2.0607 -1.7850 -0.4423 39006TIP3 H273593 2.974 5.057 4.497 1.7115 2.3140 0.7400 39007TIP3 OH273594 3.294 6.860 11.801 0.6253 0.2521 0.1469 39007TIP3 H173595 3.219 6.802 11.812 0.7005 0.4611 2.2271 39007TIP3 H273596 3.342 6.824 11.727 -0.2184 -1.3511 0.3357 39008TIP3 OH273597 2.370 0.049 13.229 0.9399 0.1152 -0.3147 39008TIP3 H173598 2.309 0.119 13.203 0.8341 0.3380 0.5116 39008TIP3 H273599 2.314 -0.025 13.251 1.0729 -0.4940 -1.8507 39009TIP3 OH273600 2.138 0.404 0.408 0.4855 0.1606 -0.2807 39009TIP3 H173601 2.065 0.402 0.346 0.0135 -1.2420 0.2794 39009TIP3 H273602 2.176 0.492 0.398 0.5851 -0.0982 -2.6941 39010TIP3 OH273603 7.313 2.655 3.212 -0.4789 0.0060 -0.9637 39010TIP3 H173604 7.329 2.562 3.193 2.6939 -0.2405 1.9464 39010TIP3 H273605 7.392 2.699 3.180 -0.6086 1.2327 0.3533 39011TIP3 OH273606 5.154 5.620 3.751 -0.2484 0.6604 -0.0604 39011TIP3 H173607 5.241 5.621 3.791 0.3592 1.9529 -1.2973 39011TIP3 H273608 5.102 5.679 3.806 -0.0611 0.6650 0.1124 39012TIP3 OH273609 8.320 4.594 3.465 0.3297 -0.0570 0.2052 39012TIP3 H173610 8.410 4.578 3.493 0.5506 -0.8312 -0.8856 39012TIP3 H273611 8.278 4.633 3.542 2.0915 2.2112 0.1339 39013TIP3 OH273612 3.978 8.504 9.446 0.3453 -0.0907 -0.1705 39013TIP3 H173613 3.924 8.436 9.486 -0.2124 -0.0500 -0.8371 39013TIP3 H273614 4.038 8.457 9.388 -1.2318 0.0670 -2.0206 39014TIP3 OH273615 2.661 5.801 1.392 0.8280 -0.0900 0.0091 39014TIP3 H173616 2.685 5.708 1.397 -1.3028 -0.6514 0.9501 39014TIP3 H273617 2.676 5.834 1.481 2.1055 0.6507 -0.4536 39015TIP3 OH273618 5.886 1.137 3.909 -0.3388 0.2105 -0.1727 39015TIP3 H173619 5.826 1.178 3.970 -0.7531 0.7256 -0.9022 39015TIP3 H273620 5.921 1.210 3.857 0.8228 -0.0864 0.1469 39016TIP3 OH273621 8.089 9.927 2.672 0.6207 -0.3371 -0.3816 39016TIP3 H173622 8.117 9.984 2.744 -2.4799 0.7747 0.1209 39016TIP3 H273623 8.148 9.947 2.600 3.9045 -1.5313 1.7441 39017TIP3 OH273624 5.560 2.872 3.066 0.3433 0.2415 -0.1192 39017TIP3 H173625 5.629 2.924 3.106 -0.4487 1.4411 -0.2620 39017TIP3 H273626 5.581 2.871 2.973 -0.5266 1.7691 -0.3652 39018TIP3 OH273627 3.454 5.835 4.418 -0.2158 -0.1102 -0.0066 39018TIP3 H173628 3.461 5.808 4.326 2.6754 2.7814 -0.8587 39018TIP3 H273629 3.393 5.909 4.416 -1.9699 -1.4690 0.9014 39019TIP3 OH273630 8.619 3.695 0.332 0.0443 -0.8259 -0.0080 39019TIP3 H173631 8.526 3.680 0.318 -0.0491 -0.4651 0.2035 39019TIP3 H273632 8.623 3.746 0.413 0.4698 -1.4353 0.3620 39020TIP3 OH273633 1.283 1.118 0.076 0.3645 -0.4968 0.4606 39020TIP3 H173634 1.357 1.058 0.068 1.0376 0.4957 -1.4976 39020TIP3 H273635 1.259 1.137 -0.014 -1.9892 -0.3932 1.0552 39021TIP3 OH273636 6.593 6.373 4.607 0.3565 -0.2677 -0.4811 39021TIP3 H173637 6.643 6.292 4.599 -1.0569 -1.1853 -0.2712 39021TIP3 H273638 6.578 6.383 4.701 0.6511 0.3333 -0.4930 39022TIP3 OH273639 10.203 9.532 1.445 0.0870 -0.0986 0.1620 39022TIP3 H173640 10.181 9.473 1.517 -2.2860 1.1750 0.5825 39022TIP3 H273641 10.127 9.590 1.437 0.3873 0.0385 -3.1628 39023TIP3 OH273642 10.301 5.310 2.019 -0.2887 -0.1716 0.4195 39023TIP3 H173643 10.344 5.227 2.040 2.4838 0.9385 -0.2905 39023TIP3 H273644 10.238 5.289 1.950 0.3771 -1.6818 0.2436 39024TIP3 OH273645 1.025 7.644 13.499 -0.0385 0.2587 0.1205 39024TIP3 H173646 1.093 7.682 13.555 -0.3616 0.1541 0.5973 39024TIP3 H273647 0.973 7.719 13.471 0.1813 0.3223 -0.1139 39025TIP3 OH273648 8.087 2.021 0.966 -0.5514 0.2768 -0.2544 39025TIP3 H173649 8.114 2.012 0.875 0.1622 0.3345 -0.0563 39025TIP3 H273650 8.154 1.974 1.016 -1.6203 -0.8500 0.1617 39026TIP3 OH273651 4.153 2.363 13.102 0.3550 0.5090 0.2484 39026TIP3 H173652 4.086 2.303 13.134 1.2004 -0.6677 -0.1410 39026TIP3 H273653 4.192 2.319 13.027 0.7383 1.7214 -0.2899 39027TIP3 OH273654 3.901 4.560 10.227 -0.3947 0.2674 0.0506 39027TIP3 H173655 3.936 4.570 10.139 -1.5018 -0.3776 -0.4786 39027TIP3 H273656 3.857 4.643 10.245 -2.0363 -0.3607 -0.8854 39028TIP3 OH273657 5.924 7.980 12.540 -0.2693 -0.1677 0.0027 39028TIP3 H173658 5.990 7.966 12.473 1.0526 -1.4544 1.4740 39028TIP3 H273659 5.931 8.072 12.563 0.6267 -0.1669 -0.2523 39029TIP3 OH273660 8.257 2.163 4.389 0.2847 0.3940 -0.1165 39029TIP3 H173661 8.196 2.228 4.425 1.8568 1.2329 1.1753 39029TIP3 H273662 8.343 2.190 4.421 1.1325 -1.7784 -0.3479 39030TIP3 OH273663 8.005 4.290 12.833 -0.0287 -0.0244 0.0921 39030TIP3 H173664 7.991 4.345 12.910 -0.1840 1.1983 -0.7773 39030TIP3 H273665 7.933 4.313 12.774 0.8451 0.0640 -0.9711 39031TIP3 OH273666 1.879 5.755 3.842 0.2835 0.3955 0.3512 39031TIP3 H173667 1.933 5.778 3.766 0.6343 0.9850 0.7703 39031TIP3 H273668 1.855 5.664 3.828 0.3641 0.4892 -0.4584 39032TIP3 OH273669 3.966 1.953 12.340 -0.6813 0.1025 0.0391 39032TIP3 H173670 4.028 1.881 12.330 -1.4980 -0.5838 -0.2265 39032TIP3 H273671 4.017 2.023 12.380 0.7451 0.2381 -1.8716 39033TIP3 OH273672 4.323 5.864 0.245 -0.1217 -0.0962 0.6237 39033TIP3 H173673 4.401 5.891 0.294 0.4463 -2.0449 0.9119 39033TIP3 H273674 4.345 5.776 0.214 -1.5524 0.0108 -0.7947 39034TIP3 OH273675 8.756 3.252 2.353 -0.2882 0.6713 -0.9181 39034TIP3 H173676 8.777 3.159 2.350 -0.4500 0.6281 -0.7169 39034TIP3 H273677 8.741 3.270 2.446 -2.8438 0.3162 -1.1902 39035TIP3 OH273678 7.295 5.334 3.143 -0.1272 -0.2663 -0.1891 39035TIP3 H173679 7.321 5.250 3.179 -0.2823 -0.0092 0.5324 39035TIP3 H273680 7.200 5.329 3.136 -0.1093 -0.2693 -0.4623 39036TIP3 OH273681 9.063 5.263 4.620 -0.3090 -0.5328 0.0702 39036TIP3 H173682 9.146 5.231 4.584 -0.2842 0.2116 -0.5619 39036TIP3 H273683 9.065 5.358 4.604 -1.5973 -0.6013 -0.6052 39037TIP3 OH273684 4.989 2.547 4.656 0.4907 0.1703 0.0094 39037TIP3 H173685 5.083 2.527 4.650 0.6539 1.3248 -2.1563 39037TIP3 H273686 4.945 2.467 4.628 0.9105 0.3001 -1.0519 39038TIP3 OH273687 0.780 4.088 0.817 -1.0903 -0.6939 -0.0987 39038TIP3 H173688 0.726 4.021 0.776 -2.8185 -0.0810 1.0760 39038TIP3 H273689 0.845 4.039 0.868 -2.8545 -1.5347 1.4400 39039TIP3 OH273690 0.656 10.224 3.501 0.2873 -0.1598 0.1690 39039TIP3 H173691 0.576 10.276 3.488 -0.2819 -1.0858 -0.1348 39039TIP3 H273692 0.711 10.244 3.425 0.2171 0.2421 0.2213 39040TIP3 OH273693 0.358 7.430 0.606 -0.2648 1.3094 0.0169 39040TIP3 H173694 0.437 7.452 0.556 -0.6221 -1.8080 -2.1819 39040TIP3 H273695 0.387 7.433 0.697 2.5666 -0.0621 -0.7093 39041TIP3 OH273696 3.833 6.504 3.387 -0.3159 0.3241 -0.7510 39041TIP3 H173697 3.764 6.475 3.447 -1.4573 -0.6484 -2.4431 39041TIP3 H273698 3.840 6.598 3.402 -1.5213 0.3197 -0.0477 39042TIP3 OH273699 0.282 0.177 3.155 -0.2958 0.5752 -0.6413 39042TIP3 H173700 0.292 0.140 3.243 -0.0639 -0.6900 -1.1782 39042TIP3 H273701 0.352 0.242 3.148 0.8172 -0.5855 -0.5278 39043TIP3 OH273702 7.608 0.731 1.634 0.1640 0.0698 0.1928 39043TIP3 H173703 7.578 0.820 1.654 -1.2757 -0.2308 -0.5535 39043TIP3 H273704 7.594 0.683 1.716 -1.5426 -0.0842 -0.1567 39044TIP3 OH273705 3.316 4.504 2.175 -0.3892 0.2078 0.3538 39044TIP3 H173706 3.281 4.581 2.219 -1.2670 0.4499 -0.7376 39044TIP3 H273707 3.251 4.435 2.190 0.2661 -0.2709 1.1009 39045TIP3 OH273708 7.391 6.030 9.498 -0.6929 -0.1373 0.3458 39045TIP3 H173709 7.312 6.034 9.553 -1.2985 -0.2138 -0.4991 39045TIP3 H273710 7.430 6.117 9.507 -0.1980 -0.4819 1.7240 39046TIP3 OH273711 4.440 5.844 3.325 0.0079 0.0875 0.2754 39046TIP3 H173712 4.487 5.920 3.291 0.3423 0.5834 1.7682 39046TIP3 H273713 4.451 5.777 3.259 2.1277 0.4443 0.1983 39047TIP3 OH273714 3.747 3.736 3.393 0.8329 -0.7382 -0.4049 39047TIP3 H173715 3.733 3.727 3.487 1.6420 -0.5309 -0.2544 39047TIP3 H273716 3.842 3.739 3.383 0.7721 2.1006 -0.9477 39048TIP3 OH273717 5.669 4.746 4.562 -0.5660 -0.4576 0.3738 39048TIP3 H173718 5.743 4.700 4.601 -1.1051 -1.9591 -0.3085 39048TIP3 H273719 5.686 4.839 4.581 1.6094 -0.7230 0.0431 39049TIP3 OH273720 9.161 6.571 1.112 0.3058 0.0184 0.2096 39049TIP3 H173721 9.167 6.557 1.206 -2.2108 0.2956 0.4955 39049TIP3 H273722 9.208 6.497 1.073 1.7667 0.1367 1.6431 39050TIP3 OH273723 7.817 9.646 12.593 0.4360 -0.0893 -0.6525 39050TIP3 H173724 7.761 9.709 12.547 0.2764 1.5051 1.5654 39050TIP3 H273725 7.757 9.576 12.619 0.3756 -0.6040 -2.0660 39051TIP3 OH273726 3.356 1.092 2.547 0.2053 -0.3409 -0.0804 39051TIP3 H173727 3.380 1.015 2.599 -1.0432 -0.7905 -0.1263 39051TIP3 H273728 3.312 1.056 2.470 -0.5482 0.4069 -0.0207 39052TIP3 OH273729 6.752 4.946 1.068 -0.4767 0.0484 0.4182 39052TIP3 H173730 6.725 4.864 1.028 -2.6340 0.2274 1.3990 39052TIP3 H273731 6.791 4.921 1.152 -2.0159 0.0249 1.1633 39053TIP3 OH273732 1.719 6.944 11.381 0.2864 -0.4146 -0.4412 39053TIP3 H173733 1.681 7.025 11.349 -2.0459 -1.2526 0.0124 39053TIP3 H273734 1.759 6.904 11.304 -2.1717 -0.7422 -1.6441 39054TIP3 OH273735 3.365 4.428 1.925 -0.4503 -0.0120 -0.2784 39054TIP3 H173736 3.368 4.451 2.018 0.6125 -1.1279 -0.0075 39054TIP3 H273737 3.292 4.366 1.918 -0.4748 0.0051 -0.1746 39055TIP3 OH273738 1.780 6.770 1.481 0.3439 -0.0762 -0.4274 39055TIP3 H173739 1.777 6.841 1.417 -0.0633 -0.5677 -0.9690 39055TIP3 H273740 1.872 6.763 1.506 0.8523 -1.1183 -2.3837 39056TIP3 OH273741 6.585 7.434 12.939 0.1988 0.1087 0.2012 39056TIP3 H173742 6.495 7.402 12.942 0.5332 -1.1002 -1.4448 39056TIP3 H273743 6.577 7.527 12.921 -0.7200 -0.0645 -0.3218 39057TIP3 OH273744 8.617 5.579 1.202 -0.2524 0.0209 -0.3679 39057TIP3 H173745 8.668 5.498 1.201 -0.7010 -0.2624 -0.7147 39057TIP3 H273746 8.575 5.580 1.288 0.8479 0.5862 0.1798 39058TIP3 OH273747 9.051 3.748 3.602 -0.3550 0.3107 0.1684 39058TIP3 H173748 9.144 3.733 3.588 -0.4500 0.6580 -0.9427 39058TIP3 H273749 9.016 3.764 3.514 -1.1764 1.7400 0.7197 39059TIP3 OH273750 0.913 1.756 10.450 0.4546 -0.8065 0.0479 39059TIP3 H173751 0.887 1.846 10.469 1.7722 -0.2698 -0.5857 39059TIP3 H273752 0.860 1.703 10.510 -0.7861 0.3289 0.0142 39060TIP3 OH273753 4.479 4.604 0.564 0.0561 0.2422 0.2359 39060TIP3 H173754 4.414 4.568 0.624 -0.3399 0.6095 0.0240 39060TIP3 H273755 4.558 4.551 0.581 -0.0428 0.3459 1.0872 39061TIP3 OH273756 7.578 2.625 11.389 0.6441 0.3719 0.2002 39061TIP3 H173757 7.644 2.647 11.324 2.2567 -0.8052 1.3454 39061TIP3 H273758 7.502 2.598 11.339 2.1238 -1.3580 -1.2373 39062TIP3 OH273759 10.073 8.391 1.288 -0.4234 -0.0954 0.0465 39062TIP3 H173760 10.052 8.350 1.204 0.9143 0.7773 -0.7636 39062TIP3 H273761 10.073 8.485 1.269 -0.0392 0.1092 1.0070 39063TIP3 OH273762 1.411 4.429 5.583 -0.3447 0.2926 0.1199 39063TIP3 H173763 1.477 4.466 5.524 0.2002 0.0508 0.5623 39063TIP3 H273764 1.418 4.335 5.571 -0.6820 0.2721 0.0929 39064TIP3 OH273765 5.395 5.597 3.348 0.1035 -0.2837 0.0566 39064TIP3 H173766 5.346 5.542 3.287 0.9581 -1.0682 0.0751 39064TIP3 H273767 5.446 5.536 3.401 -0.2187 0.4168 1.2114 39065TIP3 OH273768 4.716 4.812 2.463 -0.4510 -0.5277 0.3886 39065TIP3 H173769 4.624 4.821 2.440 -0.6979 -0.0193 1.4909 39065TIP3 H273770 4.745 4.734 2.416 -1.1247 -0.0412 -0.8923 39066TIP3 OH273771 7.522 11.184 12.263 -0.1565 -0.2920 -0.0623 39066TIP3 H173772 7.448 11.146 12.310 1.0098 -2.1590 0.3308 39066TIP3 H273773 7.580 11.216 12.332 0.9234 -1.8261 -0.2106 39067TIP3 OH273774 10.536 7.203 13.017 0.2283 -0.0550 0.0631 39067TIP3 H173775 10.602 7.148 12.975 0.2175 -1.1464 1.3975 39067TIP3 H273776 10.586 7.273 13.059 0.2856 0.6927 -1.2130 39068TIP3 OH273777 5.473 10.394 12.548 -0.3730 0.5670 0.0980 39068TIP3 H173778 5.384 10.363 12.566 -0.6393 0.2510 -1.5459 39068TIP3 H273779 5.511 10.324 12.494 0.7975 0.8089 0.5926 39069TIP3 OH273780 7.952 5.161 0.496 0.4027 -0.5190 -0.1913 39069TIP3 H173781 7.910 5.242 0.466 2.0676 1.7505 2.9268 39069TIP3 H273782 8.046 5.176 0.480 0.8777 -1.1530 1.7280 39070TIP3 OH273783 6.498 6.441 3.230 0.5802 -0.5682 0.1481 39070TIP3 H173784 6.473 6.407 3.316 3.1290 -0.5353 0.9852 39070TIP3 H273785 6.463 6.530 3.229 -1.2448 -1.2356 0.2586 39071TIP3 OH273786 7.020 4.439 2.248 -0.3541 -0.5573 0.1116 39071TIP3 H173787 7.047 4.359 2.202 -2.1585 -2.8340 2.6803 39071TIP3 H273788 6.985 4.408 2.332 -0.6438 3.0202 1.4958 39072TIP3 OH273789 7.520 7.576 1.630 -0.1327 0.1430 0.3196 39072TIP3 H173790 7.562 7.499 1.669 -0.9124 -1.2697 -1.4911 39072TIP3 H273791 7.593 7.635 1.609 0.4044 0.3515 2.5333 39073TIP3 OH273792 7.661 9.708 3.473 0.1887 0.1832 -0.1101 39073TIP3 H173793 7.698 9.711 3.385 -0.5918 -0.4623 -0.4727 39073TIP3 H273794 7.610 9.627 3.475 -0.4272 0.5741 0.6735 39074TIP3 OH273795 11.436 1.325 1.446 -0.7882 0.4272 0.1882 39074TIP3 H173796 11.446 1.303 1.354 -1.9373 -0.0637 0.1705 39074TIP3 H273797 11.440 1.241 1.492 1.4644 0.7914 0.7828 39075TIP3 OH273798 10.302 4.559 1.894 0.3551 -0.1235 0.2588 39075TIP3 H173799 10.396 4.560 1.910 0.9817 0.0274 -2.8199 39075TIP3 H273800 10.280 4.468 1.878 0.3286 0.0366 -0.6623 39076TIP3 OH273801 8.105 11.222 2.968 -0.6467 -0.1973 0.3678 39076TIP3 H173802 8.039 11.172 2.920 -0.1653 0.1600 -0.6878 39076TIP3 H273803 8.106 11.307 2.926 0.8691 -0.3680 0.0085 39077TIP3 OH273804 3.430 3.607 10.674 0.3454 0.0253 -0.3369 39077TIP3 H173805 3.512 3.573 10.637 0.2450 -0.1099 -0.4397 39077TIP3 H273806 3.381 3.528 10.697 0.2732 0.1076 -0.2106 39078TIP3 OH273807 8.339 11.143 0.469 -0.5984 -0.5741 0.4833 39078TIP3 H173808 8.401 11.120 0.400 0.0145 0.6839 0.5769 39078TIP3 H273809 8.255 11.153 0.425 -0.9068 -2.8818 0.4432 39079TIP3 OH273810 5.454 11.648 3.098 0.1907 -0.4510 -0.2446 39079TIP3 H173811 5.454 11.643 3.193 -1.0984 -0.9691 -0.2510 39079TIP3 H273812 5.422 11.563 3.069 -2.7963 0.8102 -0.9982 39080TIP3 OH273813 6.646 6.325 2.385 -0.3044 -0.1185 0.5635 39080TIP3 H173814 6.616 6.403 2.433 -0.5626 0.2367 -0.1550 39080TIP3 H273815 6.566 6.291 2.344 0.0465 0.0384 -0.2513 39081TIP3 OH273816 2.732 1.161 4.727 0.5303 -0.6740 0.1505 39081TIP3 H173817 2.748 1.253 4.702 -3.9688 0.1011 -0.7764 39081TIP3 H273818 2.760 1.110 4.651 0.6153 0.2516 -0.4569 39082TIP3 OH273819 3.570 9.129 0.158 0.1182 -0.2073 -0.1103 39082TIP3 H173820 3.495 9.106 0.214 0.0183 1.3031 0.4048 39082TIP3 H273821 3.532 9.135 0.070 -0.0366 -1.0414 -0.1077 39083TIP3 OH273822 1.716 6.949 4.301 0.4350 0.6699 0.4837 39083TIP3 H173823 1.783 6.901 4.251 1.4657 1.5272 0.9995 39083TIP3 H273824 1.651 6.974 4.235 1.4623 1.2574 -0.3410 39084TIP3 OH273825 6.739 8.926 2.480 -0.1057 -0.0177 -0.0627 39084TIP3 H173826 6.733 8.889 2.568 1.6594 1.2892 0.6841 39084TIP3 H273827 6.784 8.859 2.429 -1.7683 -1.0732 -0.1871 39085TIP3 OH273828 1.873 4.863 3.721 0.2349 0.2069 0.3614 39085TIP3 H173829 1.791 4.900 3.689 -0.8973 -2.0378 0.4493 39085TIP3 H273830 1.901 4.804 3.652 1.0835 -0.0252 0.8936 39086TIP3 OH273831 5.541 2.902 0.859 0.0087 0.3771 0.5638 39086TIP3 H173832 5.523 2.974 0.920 -0.8973 -1.5862 2.7938 39086TIP3 H273833 5.632 2.879 0.875 0.8626 2.0350 -1.4203 39087TIP3 OH273834 6.781 5.627 3.492 0.1414 -0.3166 -0.2142 39087TIP3 H173835 6.765 5.721 3.504 -1.4369 -0.7717 1.8371 39087TIP3 H273836 6.839 5.603 3.564 -1.0046 -1.2314 0.4450 39088TIP3 OH273837 3.994 1.173 13.288 -0.1355 0.0710 0.2697 39088TIP3 H173838 4.048 1.094 13.297 -0.5558 -0.2828 -0.2535 39088TIP3 H273839 3.905 1.142 13.300 -0.3341 0.3986 -0.3376 39089TIP3 OH273840 5.951 5.000 2.401 0.1942 -0.1146 -0.2904 39089TIP3 H173841 5.996 5.074 2.361 -0.6273 0.7459 0.3180 39089TIP3 H273842 5.916 5.035 2.483 0.0188 -1.2549 0.1431 39090TIP3 OH273843 0.327 7.026 1.480 -0.5523 -0.6787 0.0380 39090TIP3 H173844 0.414 7.066 1.487 -0.8377 -0.2898 2.0913 39090TIP3 H273845 0.267 7.098 1.497 -1.2594 -1.1103 -0.5904 39091TIP3 OH273846 5.877 0.040 4.229 0.1398 0.4616 -0.2040 39091TIP3 H173847 5.893 0.127 4.267 -0.7959 1.6293 -2.3048 39091TIP3 H273848 5.929 0.038 4.149 1.9073 -1.8632 0.8742 39092TIP3 OH273849 4.342 2.109 0.467 -0.1366 -0.2033 -0.2179 39092TIP3 H173850 4.300 2.112 0.381 1.3927 -0.7383 -1.0173 39092TIP3 H273851 4.363 2.200 0.486 -0.0101 -0.1384 -0.6479 39093TIP3 OH273852 9.099 3.406 3.872 -0.4001 -0.0294 0.3155 39093TIP3 H173853 9.024 3.444 3.916 -1.2295 0.3324 -1.3311 39093TIP3 H273854 9.062 3.346 3.808 0.7179 -0.1984 -0.2044 39094TIP3 OH273855 8.594 5.640 3.167 0.3011 -0.1078 -0.7010 39094TIP3 H173856 8.673 5.678 3.129 1.0681 -1.1511 -0.1994 39094TIP3 H273857 8.587 5.554 3.126 -1.9432 0.8465 -2.5353 39095TIP3 OH273858 7.667 9.679 13.108 -0.7170 -0.7885 -0.1112 39095TIP3 H173859 7.674 9.723 13.024 -0.2837 0.4986 0.5616 39095TIP3 H273860 7.585 9.712 13.146 -0.4398 -0.6128 0.3550 39096TIP3 OH273861 1.812 6.020 2.753 -0.2613 0.3377 0.0003 39096TIP3 H173862 1.885 6.049 2.807 0.3884 -0.9824 -0.1282 39096TIP3 H273863 1.740 6.079 2.776 0.5007 0.9063 0.9997 39097TIP3 OH273864 10.380 2.687 13.160 0.1002 0.0419 -0.2258 39097TIP3 H173865 10.427 2.679 13.077 0.7629 0.4871 0.0988 39097TIP3 H273866 10.431 2.750 13.211 -0.7251 0.3668 0.2267 39098TIP3 OH273867 7.116 9.335 9.182 0.0704 -0.4943 0.2836 39098TIP3 H173868 7.037 9.329 9.128 0.5207 2.5851 -0.8978 39098TIP3 H273869 7.120 9.251 9.227 -1.0933 -2.7639 -3.4098 39099TIP3 OH273870 5.883 6.033 1.674 -0.4376 0.0581 0.1146 39099TIP3 H173871 5.872 5.942 1.646 -0.6866 -0.5344 1.9957 39099TIP3 H273872 5.973 6.056 1.651 -0.6442 -0.3634 -1.1501 39100TIP3 OH273873 1.754 4.174 3.238 -0.1099 -0.2163 0.3746 39100TIP3 H173874 1.735 4.239 3.305 -1.0049 0.6813 -0.7262 39100TIP3 H273875 1.701 4.199 3.163 1.1209 -0.9881 -0.8143 39101TIP3 OH273876 8.704 4.584 3.338 0.0087 -0.0843 0.0970 39101TIP3 H173877 8.700 4.500 3.293 2.9302 -0.0426 -0.4387 39101TIP3 H273878 8.770 4.634 3.291 2.0291 0.6146 3.3051 39102TIP3 OH273879 7.755 3.646 1.654 -0.0302 0.5215 0.2084 39102TIP3 H173880 7.843 3.611 1.640 0.2989 1.1759 0.5740 39102TIP3 H273881 7.724 3.600 1.733 -0.2652 -0.1526 -0.2656 39103TIP3 OH273882 10.685 4.896 3.082 -0.9862 0.4504 -0.2954 39103TIP3 H173883 10.631 4.834 3.033 3.1037 -3.3511 -0.5151 39103TIP3 H273884 10.663 4.880 3.174 0.2953 -1.7559 -0.3253 39104TIP3 OH273885 4.735 11.478 10.592 0.1493 0.4063 0.4438 39104TIP3 H173886 4.643 11.494 10.568 0.5777 2.7828 0.1105 39104TIP3 H273887 4.783 11.492 10.510 0.9292 0.6979 0.9450 39105TIP3 OH273888 6.463 8.211 2.550 0.6343 0.0651 -0.2597 39105TIP3 H173889 6.531 8.272 2.520 -0.1190 0.1235 -1.9653 39105TIP3 H273890 6.485 8.194 2.642 1.5611 1.9565 -0.0818 39106TIP3 OH273891 4.825 11.037 2.154 -0.3588 -0.0885 0.0139 39106TIP3 H173892 4.817 11.053 2.248 -0.8263 2.1556 -0.3576 39106TIP3 H273893 4.741 10.999 2.129 -0.8058 0.7198 0.2583 39107TIP3 OH273894 2.991 7.119 13.238 -0.5834 0.2097 -0.3211 39107TIP3 H173895 2.995 7.210 13.269 -1.8512 0.5400 -1.0350 39107TIP3 H273896 3.077 7.103 13.198 -1.0954 1.8960 -2.2604 39108TIP3 OH273897 6.178 6.033 4.427 0.3964 -0.2101 0.0647 39108TIP3 H173898 6.126 5.965 4.471 1.6730 -1.0344 0.3728 39108TIP3 H273899 6.129 6.114 4.442 0.5629 -0.4960 2.7601 39109TIP3 OH273900 8.821 7.863 3.724 0.1538 -0.1250 -0.0054 39109TIP3 H173901 8.811 7.956 3.748 -0.8119 -0.0008 -0.8153 39109TIP3 H273902 8.798 7.860 3.631 -1.0266 -1.3795 0.3099 39110TIP3 OH273903 6.841 8.715 4.059 -0.3367 0.1622 -0.3840 39110TIP3 H173904 6.783 8.726 4.135 2.0127 0.9770 1.4194 39110TIP3 H273905 6.828 8.795 4.008 -0.4411 0.5760 0.2701 39111TIP3 OH273906 6.563 4.354 12.086 0.0342 -0.1868 0.0540 39111TIP3 H173907 6.588 4.264 12.103 -2.3360 -1.0237 -0.4291 39111TIP3 H273908 6.521 4.383 12.167 1.6149 0.8535 0.5445 39112TIP3 OH273909 1.972 2.268 9.438 -0.3804 -0.0269 -0.7266 39112TIP3 H173910 2.055 2.267 9.392 -0.8004 0.4265 -1.5236 39112TIP3 H273911 1.947 2.361 9.441 -0.1210 0.0139 0.8811 39113TIP3 OH273912 6.871 7.565 3.055 -0.4773 0.6168 -0.6723 39113TIP3 H173913 6.895 7.519 3.135 0.6048 -0.0576 -1.3524 39113TIP3 H273914 6.891 7.657 3.073 -0.1477 0.4528 -0.2019 39114TIP3 OH273915 8.687 4.954 2.408 0.0141 0.2268 0.4338 39114TIP3 H173916 8.773 4.917 2.387 -0.2159 -0.6011 0.9354 39114TIP3 H273917 8.706 5.044 2.435 0.6006 0.4152 -0.5390 39115TIP3 OH273918 3.896 10.605 0.062 0.2455 0.3035 -0.3469 39115TIP3 H173919 3.831 10.662 0.021 0.1768 0.3040 -0.2371 39115TIP3 H273920 3.877 10.518 0.026 0.9753 0.5037 -1.2835 39116TIP3 OH273921 7.768 11.517 3.489 0.4237 -0.5691 -0.5017 39116TIP3 H173922 7.734 11.603 3.513 0.1484 -0.9038 0.3277 39116TIP3 H273923 7.826 11.534 3.415 -0.4335 0.2017 -1.0176 39117TIP3 OH273924 4.616 7.962 1.803 0.4588 0.1376 -0.2224 39117TIP3 H173925 4.648 7.985 1.890 2.0911 1.1165 -1.0248 39117TIP3 H273926 4.572 8.041 1.771 0.3596 -0.0259 -0.4991 39118TIP3 OH273927 3.931 3.367 2.688 -0.1168 0.4046 0.3547 39118TIP3 H173928 3.924 3.272 2.677 -0.2756 0.6058 -1.7417 39118TIP3 H273929 3.856 3.402 2.640 0.6194 1.6337 0.0658 39119TIP3 OH273930 4.438 11.606 3.725 -0.2991 0.0433 0.8629 39119TIP3 H173931 4.375 11.600 3.653 -0.0334 -0.0398 0.6361 39119TIP3 H273932 4.384 11.602 3.804 -0.6060 0.3084 0.6678 39120TIP3 OH273933 3.080 4.839 4.907 0.2277 0.2554 -0.5356 39120TIP3 H173934 3.095 4.924 4.946 2.7050 -1.1255 1.8391 39120TIP3 H273935 2.985 4.836 4.892 -0.4715 2.1030 2.5951 39121TIP3 OH273936 6.062 2.208 4.676 0.9128 -0.7297 0.0072 39121TIP3 H173937 5.997 2.221 4.606 -0.0105 -0.5389 0.8701 39121TIP3 H273938 6.130 2.153 4.636 0.2112 -0.9438 -0.9275 39122TIP3 OH273939 8.325 4.021 0.697 0.0785 -0.6864 -0.3328 39122TIP3 H173940 8.259 3.960 0.730 0.0567 -0.8788 -0.7227 39122TIP3 H273941 8.276 4.099 0.671 0.1223 -0.4364 0.3060 39123TIP3 OH273942 7.389 3.124 4.555 0.0339 -0.4811 -0.1874 39123TIP3 H173943 7.327 3.127 4.483 -0.5099 0.8967 0.3107 39123TIP3 H273944 7.379 3.036 4.592 -0.6592 -0.7228 -0.9414 39124TIP3 OH273945 9.215 11.102 11.021 0.0418 0.2667 0.5633 39124TIP3 H173946 9.163 11.178 11.046 2.0137 1.7222 0.4277 39124TIP3 H273947 9.206 11.041 11.095 0.3124 1.6213 1.7395 39125TIP3 OH273948 7.654 5.639 3.509 -0.0235 -0.4417 -0.0410 39125TIP3 H173949 7.676 5.568 3.569 -0.1586 -0.1376 0.3739 39125TIP3 H273950 7.738 5.665 3.472 0.1744 -0.0622 0.6606 39126TIP3 OH273951 8.143 4.104 3.877 0.3153 -0.0512 0.0716 39126TIP3 H173952 8.186 4.189 3.865 -0.0149 0.2714 1.0173 39126TIP3 H273953 8.082 4.097 3.804 0.5258 0.4105 -0.1515 39127TIP3 OH273954 9.360 10.804 0.659 -0.4421 -0.3610 0.0775 39127TIP3 H173955 9.393 10.754 0.584 -1.2775 -0.1532 -0.4425 39127TIP3 H273956 9.336 10.737 0.724 -0.3276 -0.5763 -0.1011 39128TIP3 OH273957 2.720 3.448 12.799 -0.2546 0.0483 0.1995 39128TIP3 H173958 2.730 3.484 12.888 -2.9311 -0.2065 0.6991 39128TIP3 H273959 2.665 3.512 12.754 -1.5435 -1.3347 -0.2550 39129TIP3 OH273960 1.762 4.148 1.475 -0.8048 -0.1932 -0.7782 39129TIP3 H173961 1.784 4.167 1.567 1.0489 -2.4527 -0.6605 39129TIP3 H273962 1.718 4.063 1.478 0.5219 -0.9659 -2.0640 39130TIP3 OH273963 1.323 7.382 2.039 0.4992 0.1967 0.1806 39130TIP3 H173964 1.330 7.459 1.983 -0.6960 -0.1290 -0.4364 39130TIP3 H273965 1.249 7.332 2.004 -0.8726 0.3978 2.5121 39131TIP3 OH273966 7.399 3.948 1.171 0.3047 0.2160 0.4664 39131TIP3 H173967 7.417 3.943 1.077 1.2664 0.2771 0.6334 39131TIP3 H273968 7.324 4.007 1.177 0.7870 0.9382 -0.2156 39132TIP3 OH273969 9.920 6.947 1.331 -0.5539 -0.2436 -0.2413 39132TIP3 H173970 9.836 6.945 1.376 -1.1181 1.0827 -1.1727 39132TIP3 H273971 9.978 6.893 1.385 -1.8938 -0.8652 0.6099 39133TIP3 OH273972 7.051 4.562 2.718 0.0076 0.0348 -0.5622 39133TIP3 H173973 7.098 4.634 2.677 -0.2262 0.1655 -0.6054 39133TIP3 H273974 7.001 4.603 2.789 -1.6010 0.2316 -1.7613 39134TIP3 OH273975 7.830 4.455 4.281 -0.0028 0.0072 -0.0056 39134TIP3 H173976 7.888 4.524 4.313 1.6763 -1.2335 -0.2257 39134TIP3 H273977 7.764 4.445 4.349 0.6304 0.7638 0.7394 39135TIP3 OH273978 10.865 7.982 13.283 -0.0345 0.3301 0.0217 39135TIP3 H173979 10.906 7.971 13.198 1.0689 1.3847 0.3795 39135TIP3 H273980 10.886 7.902 13.331 0.0740 0.1006 -0.4105 39136TIP3 OH273981 10.179 1.625 0.440 -0.0637 0.4906 0.1166 39136TIP3 H173982 10.214 1.684 0.506 -2.3933 0.2989 1.6427 39136TIP3 H273983 10.084 1.631 0.450 -0.4285 -2.1905 -0.8507 39137TIP3 OH273984 5.055 0.696 3.145 -0.3632 0.0706 0.4576 39137TIP3 H173985 5.028 0.662 3.060 1.8250 1.2767 -0.7854 39137TIP3 H273986 5.132 0.645 3.168 -0.0812 0.7433 1.0392 39138TIP3 OH273987 9.397 9.533 1.107 -0.2296 0.0320 0.4757 39138TIP3 H173988 9.462 9.495 1.165 1.2323 -1.7255 -2.0931 39138TIP3 H273989 9.333 9.462 1.093 0.3296 -0.1836 -1.2440 39139TIP3 OH273990 8.193 1.492 4.815 0.1371 -0.4636 -0.3241 39139TIP3 H173991 8.160 1.407 4.784 0.1300 -0.8461 0.6992 39139TIP3 H273992 8.121 1.529 4.866 0.7890 -0.7052 0.8143 39140TIP3 OH273993 5.402 2.911 0.348 0.2128 -0.3412 0.1860 39140TIP3 H173994 5.352 2.857 0.410 -0.2546 0.8314 0.8749 39140TIP3 H273995 5.418 2.853 0.273 -1.6671 -0.9566 0.1900 39141TIP3 OH273996 0.599 3.427 3.511 0.0362 -0.0400 0.0679 39141TIP3 H173997 0.591 3.393 3.600 -1.5123 -0.4634 -0.2118 39141TIP3 H273998 0.636 3.354 3.461 -1.9325 -0.8915 -0.2312 39142TIP3 OH273999 3.102 4.658 5.107 0.4552 -0.2181 0.0867 39142TIP3 H174000 3.104 4.711 5.028 1.5471 -1.3278 -0.6546 39142TIP3 H274001 3.171 4.693 5.162 1.7555 -1.3414 -0.7592 39143TIP3 OH274002 2.748 4.177 3.644 0.8527 -0.0603 -0.3673 39143TIP3 H174003 2.773 4.109 3.707 1.2727 -1.5209 -2.0392 39143TIP3 H274004 2.820 4.178 3.581 -0.2914 0.2383 -1.6956 39144TIP3 OH274005 4.406 1.195 4.678 0.0671 -0.1899 -0.2007 39144TIP3 H174006 4.476 1.194 4.744 1.0192 0.6044 -1.1386 39144TIP3 H274007 4.333 1.238 4.721 -0.3404 -2.2015 1.2382 39145TIP3 OH274008 9.224 4.688 4.004 -0.5921 0.1030 -0.2970 39145TIP3 H174009 9.280 4.738 3.944 -0.5413 0.3454 -0.0470 39145TIP3 H274010 9.159 4.751 4.035 -0.4140 0.0584 0.1621 39146TIP3 OH274011 11.173 1.247 13.419 -0.2888 0.3889 -0.1802 39146TIP3 H174012 11.108 1.228 13.352 -1.4879 1.7368 0.5625 39146TIP3 H274013 11.136 1.213 13.500 -1.6604 3.8757 0.8554 39147TIP3 OH274014 8.506 8.399 11.444 -0.2445 0.0472 0.5588 39147TIP3 H174015 8.479 8.487 11.470 0.0540 0.5098 -0.6283 39147TIP3 H274016 8.552 8.412 11.361 1.5741 -1.0031 1.3650 39148TIP3 OH274017 5.960 5.148 10.741 0.0098 0.4947 0.5395 39148TIP3 H174018 5.872 5.137 10.705 -0.3929 0.7081 1.4360 39148TIP3 H274019 5.972 5.243 10.746 1.5572 0.5933 -2.5563 39149TIP3 OH274020 9.368 8.733 1.675 -0.0055 0.3494 0.3888 39149TIP3 H174021 9.274 8.717 1.683 0.1347 0.3351 2.5091 39149TIP3 H274022 9.409 8.649 1.699 0.6010 -0.2215 -2.2489 39150TIP3 OH274023 6.168 6.455 1.572 -0.4722 -0.1801 -0.8100 39150TIP3 H174024 6.101 6.522 1.562 2.3652 3.1188 0.3797 39150TIP3 H274025 6.161 6.428 1.664 -0.1914 0.1259 -0.6996 39151TIP3 OH274026 7.874 3.271 1.788 0.6617 0.0405 0.1680 39151TIP3 H174027 7.882 3.225 1.871 -0.6590 2.3777 1.7138 39151TIP3 H274028 7.941 3.340 1.792 -0.1049 0.8340 -0.2095 39152TIP3 OH274029 8.456 4.848 4.556 0.2663 -0.3975 0.2999 39152TIP3 H174030 8.491 4.927 4.597 0.5037 -0.2335 -0.2130 39152TIP3 H274031 8.518 4.779 4.582 1.9677 0.1710 -1.9213 39153TIP3 OH274032 1.644 6.800 1.716 0.3981 0.6435 -0.0785 39153TIP3 H174033 1.689 6.754 1.645 -0.8790 -3.3788 1.4196 39153TIP3 H274034 1.712 6.817 1.781 0.8600 0.5130 -0.5204 39154TIP3 OH274035 8.016 4.678 4.355 -0.3655 0.6439 0.9219 39154TIP3 H174036 7.990 4.743 4.419 -0.3944 -0.1986 1.7855 39154TIP3 H274037 8.105 4.652 4.381 -0.0358 0.9055 0.1127 39155TIP3 OH274038 6.253 9.217 1.508 0.6277 0.7680 0.7375 39155TIP3 H174039 6.188 9.221 1.438 0.9166 0.4351 0.4424 39155TIP3 H274040 6.250 9.304 1.548 0.5701 1.0224 0.1993 39156TIP3 OH274041 3.172 7.862 0.441 0.3473 0.1949 0.1037 39156TIP3 H174042 3.186 7.849 0.347 0.4243 1.1360 -0.0233 39156TIP3 H274043 3.220 7.941 0.462 -1.1705 1.0491 0.5562 39157TIP3 OH274044 8.178 5.289 0.377 -0.8795 0.4325 0.0943 39157TIP3 H174045 8.165 5.365 0.321 -2.9947 0.2179 0.2167 39157TIP3 H274046 8.271 5.292 0.401 -0.1785 1.1776 -2.4345 39158TIP3 OH274047 5.111 5.315 4.313 -0.1566 -0.1062 -0.0655 39158TIP3 H174048 5.203 5.293 4.324 0.0330 0.1705 -0.9910 39158TIP3 H274049 5.063 5.235 4.333 0.1377 0.2389 2.3238 39159TIP3 OH274050 0.941 9.445 3.915 -0.3502 0.3761 -0.1907 39159TIP3 H174051 1.006 9.422 3.849 -0.0804 -0.0548 0.2220 39159TIP3 H274052 0.934 9.540 3.909 -0.8152 0.2850 -1.2945 39160TIP3 OH274053 11.172 3.526 1.363 0.2338 0.2109 0.5811 39160TIP3 H174054 11.106 3.494 1.424 0.9990 0.0772 1.3693 39160TIP3 H274055 11.123 3.553 1.286 -0.6720 -0.4823 0.8963 39161TIP3 OH274056 6.069 4.603 1.909 -0.3797 0.6218 0.0695 39161TIP3 H174057 6.085 4.600 1.815 -0.2686 1.0923 0.0695 39161TIP3 H274058 6.017 4.525 1.928 1.5932 -0.7565 0.0140 39162TIP3 OH274059 7.937 1.346 2.347 0.6751 -0.3159 0.0178 39162TIP3 H174060 8.016 1.299 2.320 0.1978 0.2996 -2.8313 39162TIP3 H274061 7.870 1.278 2.354 0.5921 -0.4335 -1.5113 39163TIP3 OH274062 7.372 10.144 3.555 -0.1775 -0.2152 -0.3642 39163TIP3 H174063 7.400 10.053 3.550 0.0960 -0.2176 0.8723 39163TIP3 H274064 7.438 10.193 3.506 1.1974 -0.3850 1.2533 39164TIP3 OH274065 2.616 6.180 3.951 0.0987 -0.3026 -0.3796 39164TIP3 H174066 2.655 6.121 3.887 1.4232 1.0223 -0.8405 39164TIP3 H274067 2.582 6.253 3.899 0.0228 0.1707 0.3218 39165TIP3 OH274068 1.306 6.193 10.780 1.1296 -0.4473 0.1240 39165TIP3 H174069 1.387 6.161 10.819 1.8242 -0.0044 -0.9041 39165TIP3 H274070 1.332 6.271 10.732 0.2243 -0.6894 -0.7925 39166TIP3 OH274071 1.355 3.175 2.857 -0.3972 0.0160 -0.0142 39166TIP3 H174072 1.352 3.270 2.856 0.6046 0.0603 -2.1204 39166TIP3 H274073 1.284 3.148 2.799 -3.1711 -0.7225 3.3906 39167TIP3 OH274074 6.385 1.571 13.045 1.1080 0.5799 0.0916 39167TIP3 H174075 6.310 1.607 13.093 0.2998 -0.5335 -0.3052 39167TIP3 H274076 6.382 1.615 12.960 -0.2357 -0.8040 -0.6140 39168TIP3 OH274077 6.582 5.119 0.733 0.4163 0.2094 0.4290 39168TIP3 H174078 6.672 5.152 0.728 0.1340 0.8165 -2.3850 39168TIP3 H274079 6.582 5.041 0.678 -0.8339 0.4430 0.0710 39169TIP3 OH274080 0.243 9.973 4.703 0.0987 -0.1897 0.1436 39169TIP3 H174081 0.192 10.051 4.724 -0.4222 -0.7170 0.9113 39169TIP3 H274082 0.332 9.993 4.731 0.8413 1.5071 -3.0219 39170TIP3 OH274083 7.126 7.333 3.496 -0.3443 -0.3585 -0.3415 39170TIP3 H174084 7.098 7.247 3.526 2.1489 -1.0972 0.0256 39170TIP3 H274085 7.155 7.319 3.406 0.4543 0.0112 -0.1446 39171TIP3 OH274086 10.638 5.248 2.313 0.0594 -0.4092 -0.5232 39171TIP3 H174087 10.683 5.306 2.252 -0.4085 -0.3344 -0.8026 39171TIP3 H274088 10.568 5.207 2.262 -0.1646 -0.5581 -0.1112 39172TIP3 OH274089 8.852 8.807 3.597 0.5023 0.1677 0.1691 39172TIP3 H174090 8.849 8.896 3.563 -1.6987 0.1054 0.0645 39172TIP3 H274091 8.943 8.795 3.626 1.0884 2.0665 -0.7361 39173TIP3 OH274092 6.510 9.977 4.291 0.3541 -0.1513 0.3765 39173TIP3 H174093 6.488 9.891 4.255 0.3799 -0.2585 0.6179 39173TIP3 H274094 6.597 9.966 4.329 -0.8840 -0.9117 3.2723 39174TIP3 OH274095 3.733 1.298 3.565 -0.0842 0.0383 0.2655 39174TIP3 H174096 3.776 1.232 3.512 0.1230 -0.6956 1.3135 39174TIP3 H274097 3.805 1.344 3.609 -0.3052 -0.5222 1.2420 39175TIP3 OH274098 5.262 10.771 10.769 0.3864 -0.2671 -0.5016 39175TIP3 H174099 5.205 10.823 10.824 0.3399 1.0982 -1.7722 39175TIP3 H274100 5.209 10.750 10.692 0.8502 -1.0289 -0.6269 39176TIP3 OH274101 5.040 5.031 4.923 0.2615 0.4643 0.0027 39176TIP3 H174102 5.072 4.974 4.993 0.6237 1.3616 0.5857 39176TIP3 H274103 4.945 5.036 4.936 0.1712 -0.3489 -0.3216 39177TIP3 OH274104 6.216 2.019 3.441 -0.0825 -0.3264 0.0595 39177TIP3 H174105 6.288 2.013 3.378 -1.0228 -1.7789 -0.9516 39177TIP3 H274106 6.155 2.081 3.402 -0.7877 -1.4246 -0.6266 39178TIP3 OH274107 7.667 7.085 0.439 -0.1177 0.4752 -0.0960 39178TIP3 H174108 7.716 7.020 0.388 2.4116 1.5692 0.7682 39178TIP3 H274109 7.643 7.152 0.375 0.6069 0.5155 -0.3342 39179TIP3 OH274110 2.865 0.471 11.900 0.7843 -0.0321 -0.0785 39179TIP3 H174111 2.913 0.541 11.944 0.8322 -0.8737 1.2596 39179TIP3 H274112 2.864 0.399 11.963 0.1062 -0.9869 -1.1379 39180TIP3 OH274113 5.237 5.381 1.192 0.1972 0.0067 0.0148 39180TIP3 H174114 5.199 5.300 1.226 -0.7437 0.2091 -0.5290 39180TIP3 H274115 5.315 5.353 1.143 0.3091 -0.4872 0.4669 39181TIP3 OH274116 6.828 8.060 0.336 0.6425 -0.2246 -0.4863 39181TIP3 H174117 6.815 8.155 0.339 -1.6480 -0.4013 -1.8553 39181TIP3 H274118 6.811 8.031 0.426 -0.1060 0.5370 -0.3625 39182TIP3 OH274119 1.682 5.594 3.091 0.2969 -0.3875 0.0584 39182TIP3 H174120 1.595 5.631 3.080 0.2831 -0.6986 -1.0300 39182TIP3 H274121 1.727 5.615 3.009 1.0403 -0.7559 0.3672 39183TIP3 OH274122 3.018 0.819 13.344 -0.3673 -0.0910 0.1118 39183TIP3 H174123 2.992 0.910 13.328 1.0003 0.2412 -0.3372 39183TIP3 H274124 2.999 0.805 13.436 0.8347 1.1839 0.6013 39184TIP3 OH274125 6.927 2.183 2.059 -0.3630 -0.2156 -0.6434 39184TIP3 H174126 6.869 2.108 2.078 -1.1016 0.1647 -1.3088 39184TIP3 H274127 7.015 2.146 2.061 -0.4776 -0.5386 1.7717 39185TIP3 OH274128 6.037 4.646 13.180 0.6762 -0.3673 -0.6435 39185TIP3 H174129 6.042 4.560 13.138 -0.3558 -0.9821 0.4306 39185TIP3 H274130 6.049 4.628 13.274 1.2855 0.7599 -0.4926 39186TIP3 OH274131 10.261 8.681 9.741 -0.5215 0.3680 0.0699 39186TIP3 H174132 10.178 8.697 9.786 0.0697 0.1996 1.2405 39186TIP3 H274133 10.327 8.686 9.810 0.5833 1.6413 -1.0208 39187TIP3 OH274134 8.841 10.517 2.727 -0.3405 -0.3528 -0.1526 39187TIP3 H174135 8.842 10.522 2.823 0.3182 0.8295 -0.2095 39187TIP3 H274136 8.920 10.563 2.699 0.9731 -3.0116 -1.1959 39188TIP3 OH274137 5.731 2.262 2.165 0.2705 -0.1037 -0.2518 39188TIP3 H174138 5.771 2.347 2.147 0.4145 -0.3551 -1.1624 39188TIP3 H274139 5.806 2.202 2.169 0.0111 -0.7479 -2.8999 39189TIP3 OH274140 6.763 3.517 4.450 -0.4602 -0.0130 0.2966 39189TIP3 H174141 6.817 3.442 4.423 0.3458 0.1870 1.3064 39189TIP3 H274142 6.675 3.481 4.458 -0.6769 -0.2011 -2.0705 39190TIP3 OH274143 7.192 4.246 1.353 0.3260 0.2378 -0.1462 39190TIP3 H174144 7.198 4.299 1.274 0.0657 0.6403 0.0986 39190TIP3 H274145 7.175 4.309 1.423 0.6997 -0.0977 0.2538 39191TIP3 OH274146 9.056 8.558 11.593 -0.0708 0.8974 0.3940 39191TIP3 H174147 9.124 8.547 11.660 -0.7011 0.2077 0.9323 39191TIP3 H274148 8.986 8.500 11.620 -0.0342 0.0121 -1.3071 39192TIP3 OH274149 6.999 3.423 3.827 0.7649 0.4347 0.5611 39192TIP3 H174150 6.996 3.426 3.731 1.4690 0.6662 0.5407 39192TIP3 H274151 7.024 3.511 3.853 0.3122 0.4447 0.9783 39193TIP3 OH274152 4.425 8.184 13.333 0.1693 -0.3328 0.4188 39193TIP3 H174153 4.406 8.278 13.341 -1.2514 -0.3375 -2.0005 39193TIP3 H274154 4.370 8.154 13.261 2.3849 -2.5302 -0.5147 39194TIP3 OH274155 3.053 10.967 11.024 0.2147 0.0192 0.4319 39194TIP3 H174156 2.989 11.014 10.971 -1.7603 -0.0772 2.5452 39194TIP3 H274157 3.039 10.875 11.003 -0.1764 0.0144 0.7083 39195TIP3 OH274158 0.371 0.283 4.119 0.4060 -0.1482 -0.4108 39195TIP3 H174159 0.340 0.268 4.029 1.3989 -0.6260 -0.6830 39195TIP3 H274160 0.383 0.378 4.123 2.1169 -0.2770 -1.4091 39196TIP3 OH274161 4.001 5.520 5.005 0.4219 -0.4314 0.0867 39196TIP3 H174162 3.915 5.554 5.032 1.1461 1.5693 -0.0340 39196TIP3 H274163 4.039 5.485 5.086 -1.7664 -4.5636 -0.3656 39197TIP3 OH274164 5.071 8.266 4.657 -0.2190 -0.1600 -0.1402 39197TIP3 H174165 5.001 8.288 4.718 -1.3757 1.1834 -1.8619 39197TIP3 H274166 5.054 8.320 4.580 1.1483 -1.8178 -1.6975 39198TIP3 OH274167 3.332 11.267 2.673 -0.5382 -0.2643 -0.1856 39198TIP3 H174168 3.246 11.227 2.667 -1.0356 0.7893 -0.3287 39198TIP3 H274169 3.321 11.355 2.636 0.0309 0.7448 1.8834 39199TIP3 OH274170 0.663 5.056 1.085 -0.1157 0.3304 0.7886 39199TIP3 H174171 0.730 4.997 1.119 -0.5675 -0.1192 0.8997 39199TIP3 H274172 0.605 5.001 1.033 -0.2808 0.7552 0.5119 39200TIP3 OH274173 7.441 1.211 13.563 -0.4661 -0.4973 0.1725 39200TIP3 H174174 7.383 1.282 13.537 2.8352 3.7273 3.0328 39200TIP3 H274175 7.425 1.200 13.656 -0.3142 -3.1465 -0.0304 39201TIP3 OH274176 0.342 9.284 9.366 -0.1463 0.6148 -0.0943 39201TIP3 H174177 0.356 9.194 9.397 -3.5029 0.4793 1.5633 39201TIP3 H274178 0.322 9.274 9.273 -2.7701 -0.8164 0.4987 39202TIP3 OH274179 5.840 10.410 3.801 -0.1789 0.0135 0.1990 39202TIP3 H174180 5.918 10.422 3.856 -0.0335 1.4422 -0.2755 39202TIP3 H274181 5.868 10.437 3.714 -0.9333 -0.4625 -0.2010 39203TIP3 OH274182 10.117 6.416 1.933 0.0436 -0.3371 0.4161 39203TIP3 H174183 10.156 6.380 1.853 -0.2843 1.5711 -0.6723 39203TIP3 H274184 10.185 6.406 2.000 1.0763 -0.2257 -0.5808 39204TIP3 OH274185 11.417 0.260 11.977 0.2294 0.9142 0.0974 39204TIP3 H174186 11.394 0.339 12.026 0.3676 0.6613 0.5810 39204TIP3 H274187 11.349 0.197 11.999 -0.3913 1.1716 -0.9992 39205TIP3 OH274188 11.326 9.950 11.912 -0.2920 0.5099 -0.2528 39205TIP3 H174189 11.350 9.889 11.842 -0.2915 0.1428 0.0625 39205TIP3 H274190 11.263 10.009 11.872 0.4648 0.9333 -0.8471 39206TIP3 OH274191 0.465 2.065 1.433 -0.2227 0.4449 -0.0607 39206TIP3 H174192 0.522 2.001 1.476 -0.1276 0.6968 0.1923 39206TIP3 H274193 0.502 2.150 1.456 -0.0553 0.5816 -0.8060 39207TIP3 OH274194 6.226 9.721 1.146 0.2124 -0.0201 -0.4976 39207TIP3 H174195 6.165 9.723 1.072 -0.4850 1.9070 0.0801 39207TIP3 H274196 6.203 9.641 1.193 -1.0747 0.0682 -0.9455 39208TIP3 OH274197 6.006 0.883 1.034 0.5885 -0.2304 0.2065 39208TIP3 H174198 6.101 0.886 1.020 0.4105 1.5542 -0.9062 39208TIP3 H274199 5.975 0.814 0.975 1.2554 -1.4954 1.2740 39209TIP3 OH274200 10.792 4.756 4.062 0.3496 -0.3694 0.0228 39209TIP3 H174201 10.792 4.798 4.148 1.3878 -0.2654 -0.0107 39209TIP3 H274202 10.850 4.681 4.072 0.6617 -0.2259 -0.6337 39210TIP3 OH274203 8.487 5.694 12.991 -0.2499 -0.1807 -0.6844 39210TIP3 H174204 8.542 5.619 13.011 -0.2067 0.3302 1.3594 39210TIP3 H274205 8.548 5.763 12.966 0.0489 0.1814 0.9092 39211TIP3 OH274206 8.728 6.375 2.784 -0.0329 0.3296 0.5251 39211TIP3 H174207 8.676 6.359 2.862 0.7506 0.1018 1.0179 39211TIP3 H274208 8.795 6.307 2.785 -1.3513 -1.1182 -1.5908 39212TIP3 OH274209 11.086 3.797 5.027 -0.4032 0.3806 -0.1955 39212TIP3 H174210 11.109 3.890 5.033 1.0108 -0.0049 1.2000 39212TIP3 H274211 11.104 3.773 4.936 -0.5290 1.4087 -0.4973 39213TIP3 OH274212 7.665 11.438 1.423 -0.0956 0.1725 -0.0725 39213TIP3 H174213 7.573 11.426 1.447 -0.2318 -0.4738 -0.8761 39213TIP3 H274214 7.714 11.394 1.492 -0.4020 0.1226 0.1147 39214TIP3 OH274215 0.387 8.444 12.442 -0.0051 0.2139 0.2336 39214TIP3 H174216 0.481 8.459 12.445 -0.2274 1.6998 0.7127 39214TIP3 H274217 0.348 8.531 12.450 -1.4207 -0.2848 -0.6908 39215TIP3 OH274218 6.067 10.178 1.838 -0.3441 0.4439 -0.0594 39215TIP3 H174219 6.088 10.103 1.782 -0.4216 0.8657 -0.6578 39215TIP3 H274220 6.116 10.251 1.800 -0.6579 0.8070 0.2280 39216TIP3 OH274221 7.380 8.477 5.053 0.1946 0.1032 0.6463 39216TIP3 H174222 7.332 8.523 5.122 1.4782 -0.3940 1.9285 39216TIP3 H274223 7.432 8.545 5.010 -0.6749 0.4294 0.0816 39217TIP3 OH274224 7.822 1.380 4.313 -1.2037 -0.0150 -0.6385 39217TIP3 H174225 7.759 1.369 4.242 -0.7174 -0.7942 -0.9605 39217TIP3 H274226 7.795 1.317 4.379 -1.2608 0.2487 -0.4052 39218TIP3 OH274227 10.423 5.948 13.209 0.1240 -0.0262 0.2665 39218TIP3 H174228 10.336 5.946 13.249 -0.4190 -0.0758 -0.8739 39218TIP3 H274229 10.430 5.863 13.165 -0.7724 1.3305 -2.7098 39219TIP3 OH274230 8.186 1.852 11.439 -0.1093 -0.2063 -0.3652 39219TIP3 H174231 8.266 1.904 11.439 2.1151 -3.3733 -0.6529 39219TIP3 H274232 8.151 1.863 11.350 -0.7575 2.1464 0.1185 39220TIP3 OH274233 3.435 6.272 4.129 1.2020 0.1781 -0.1690 39220TIP3 H174234 3.499 6.218 4.175 -2.3857 -0.8961 4.2318 39220TIP3 H274235 3.457 6.362 4.154 1.5147 -0.0900 0.5432 39221TIP3 OH274236 5.249 3.445 11.821 -0.0290 -0.1078 0.0523 39221TIP3 H174237 5.255 3.350 11.811 1.0985 -0.0455 0.0397 39221TIP3 H274238 5.160 3.460 11.855 -0.7667 -1.0388 -1.3543 39222TIP3 OH274239 5.395 0.778 2.068 0.1059 -0.1611 0.5273 39222TIP3 H174240 5.428 0.798 2.155 -0.5660 0.6372 0.6147 39222TIP3 H274241 5.385 0.682 2.067 1.6240 -0.3456 0.7493 39223TIP3 OH274242 5.557 9.870 2.374 0.3143 -0.6376 -0.4687 39223TIP3 H174243 5.506 9.882 2.453 0.7633 -3.0843 0.2776 39223TIP3 H274244 5.513 9.925 2.308 -2.0298 -1.0747 0.6330 39224TIP3 OH274245 2.239 11.121 0.754 0.1136 -0.4731 -0.3747 39224TIP3 H174246 2.280 11.203 0.728 -1.3972 0.5620 0.3502 39224TIP3 H274247 2.169 11.147 0.813 -1.1391 -2.1964 -1.0115 39225TIP3 OH274248 3.702 10.867 2.747 -0.4108 -0.1752 -0.3401 39225TIP3 H174249 3.639 10.918 2.697 -0.0681 0.3251 -0.2715 39225TIP3 H274250 3.739 10.930 2.810 0.2930 -0.4061 -0.5111 39226TIP3 OH274251 5.206 10.842 1.133 -0.3157 -0.2915 -0.0922 39226TIP3 H174252 5.153 10.853 1.212 0.2863 0.2426 0.2519 39226TIP3 H274253 5.143 10.820 1.065 -0.9072 -0.2606 0.4317 39227TIP3 OH274254 9.315 0.266 3.793 -0.1495 -0.7375 0.4046 39227TIP3 H174255 9.282 0.218 3.716 1.5187 -1.0283 -0.1708 39227TIP3 H274256 9.328 0.199 3.859 1.8322 -1.1024 -0.2803 39228TIP3 OH274257 8.454 10.633 1.231 -0.7059 0.1364 -0.0047 39228TIP3 H174258 8.511 10.708 1.245 -0.6962 0.1734 -0.2482 39228TIP3 H274259 8.442 10.628 1.136 1.5839 -1.8514 -0.2763 39229TIP3 OH274260 10.196 9.249 1.009 0.6259 0.1690 -0.0872 39229TIP3 H174261 10.226 9.252 1.100 1.4742 0.2745 -0.3632 39229TIP3 H274262 10.180 9.156 0.993 0.2007 0.1792 0.2486 39230TIP3 OH274263 9.842 10.305 13.349 -0.1299 -0.0756 -0.4087 39230TIP3 H174264 9.897 10.308 13.271 2.0458 -0.3247 1.0230 39230TIP3 H274265 9.829 10.396 13.373 0.2666 -0.0288 -0.3624 39231TIP3 OH274266 7.166 5.025 3.970 0.4835 0.2173 1.1099 39231TIP3 H174267 7.100 5.061 4.029 1.4185 1.7663 1.2622 39231TIP3 H274268 7.250 5.047 4.011 1.1411 0.6155 -0.3825 39232TIP3 OH274269 6.633 6.847 4.125 0.2132 0.4002 0.1341 39232TIP3 H174270 6.565 6.822 4.187 0.0823 2.3188 0.8568 39232TIP3 H274271 6.594 6.835 4.039 0.1431 -1.6365 0.4135 39233TIP3 OH274272 9.637 8.048 2.126 0.6469 0.1971 -0.1857 39233TIP3 H174273 9.667 7.958 2.114 -1.7385 -0.4174 -2.2894 39233TIP3 H274274 9.561 8.041 2.183 -1.3694 0.3779 -2.6771 39234TIP3 OH274275 8.446 6.017 3.734 -0.3876 -0.0188 0.5260 39234TIP3 H174276 8.372 5.997 3.676 -0.1162 1.4437 -0.3683 39234TIP3 H274277 8.453 6.112 3.734 2.2775 -0.1110 -0.4593 39235TIP3 OH274278 1.150 5.716 12.993 -0.4947 -0.2166 -0.2275 39235TIP3 H174279 1.105 5.649 13.046 -0.2227 -1.2144 -1.2106 39235TIP3 H274280 1.080 5.774 12.963 -0.6519 0.3553 1.1897 39236TIP3 OH274281 5.577 5.816 2.796 0.0936 -0.4399 0.5995 39236TIP3 H174282 5.655 5.820 2.851 -1.6935 -1.4015 3.4232 39236TIP3 H274283 5.596 5.748 2.732 1.5752 -0.6575 1.2325 39237TIP3 OH274284 5.813 7.025 2.610 1.0060 -0.3153 0.2269 39237TIP3 H174285 5.743 6.996 2.670 0.5968 -0.9401 -0.5342 39237TIP3 H274286 5.894 6.995 2.651 0.7316 -0.7389 0.4650 39238TIP3 OH274287 7.440 0.612 3.957 0.2832 0.1570 0.2724 39238TIP3 H174288 7.534 0.595 3.954 0.8411 2.6267 1.3337 39238TIP3 H274289 7.428 0.668 4.034 -2.1227 -0.3331 0.3420 39239TIP3 OH274290 5.529 7.171 4.714 0.1623 0.1528 -0.6653 39239TIP3 H174291 5.565 7.201 4.798 -1.1612 1.9441 -0.6873 39239TIP3 H274292 5.605 7.143 4.664 1.2088 1.1188 0.3320 39240TIP3 OH274293 4.844 2.776 3.808 0.5003 -0.4601 0.1270 39240TIP3 H174294 4.872 2.689 3.778 -0.1094 -1.0469 1.1782 39240TIP3 H274295 4.788 2.758 3.884 0.9478 0.8873 0.8138 39241TIP3 OH274296 4.230 3.799 0.990 0.1301 -0.2800 0.1631 39241TIP3 H174297 4.205 3.794 0.898 -0.3176 2.1101 0.0968 39241TIP3 H274298 4.157 3.844 1.033 1.3383 0.7925 1.2026 39242TIP3 OH274299 3.498 10.630 3.286 -0.2316 -0.5625 0.1664 39242TIP3 H174300 3.473 10.677 3.207 -0.7074 0.6430 1.0145 39242TIP3 H274301 3.491 10.537 3.262 0.7226 -0.2331 -1.5245 39243TIP3 OH274302 2.951 2.867 0.599 -0.1805 -0.2375 -0.2624 39243TIP3 H174303 2.885 2.933 0.580 -0.2683 -0.5271 -0.9868 39243TIP3 H274304 2.966 2.823 0.515 -0.6585 -1.6323 0.3545 39244TIP3 OH274305 6.299 6.304 3.104 0.4975 0.0608 0.4890 39244TIP3 H174306 6.315 6.219 3.145 1.4285 0.8118 1.7758 39244TIP3 H274307 6.376 6.357 3.128 -0.5948 1.6238 0.7306 39245TIP3 OH274308 7.764 3.343 4.028 0.5984 0.5855 0.1268 39245TIP3 H174309 7.806 3.317 4.111 1.2324 1.1532 -0.0071 39245TIP3 H274310 7.735 3.433 4.043 -1.3240 -0.0462 0.4902 39246TIP3 OH274311 0.173 5.665 1.790 -0.1317 0.1725 0.5570 39246TIP3 H174312 0.168 5.625 1.703 1.8171 1.7006 -0.3509 39246TIP3 H274313 0.245 5.619 1.834 1.0993 1.5032 0.0651 39247TIP3 OH274314 10.183 0.754 2.008 -0.0145 0.1060 -0.1345 39247TIP3 H174315 10.102 0.780 2.051 0.5298 -1.4268 1.9715 39247TIP3 H274316 10.192 0.661 2.029 1.7890 0.0017 -1.1921 39248TIP3 OH274317 5.193 8.432 3.906 0.4294 -0.8792 0.0958 39248TIP3 H174318 5.127 8.403 3.969 0.4989 0.8304 0.9911 39248TIP3 H274319 5.144 8.446 3.825 -0.0913 -0.8098 0.4184 39249TIP3 OH274320 8.444 4.713 2.357 0.0960 0.1435 0.1756 39249TIP3 H174321 8.480 4.635 2.314 1.0862 1.4929 -1.5559 39249TIP3 H274322 8.521 4.760 2.390 -0.2947 1.4264 -0.6791 39250TIP3 OH274323 3.090 0.597 2.683 0.1603 0.4334 -0.8318 39250TIP3 H174324 3.038 0.615 2.605 2.0951 -1.7311 -2.7647 39250TIP3 H274325 3.089 0.501 2.691 1.7663 0.4956 0.5475 39251TIP3 OH274326 11.225 8.142 12.820 -0.3773 -0.1214 0.0700 39251TIP3 H174327 11.304 8.168 12.772 -1.1638 0.8254 -0.7676 39251TIP3 H274328 11.248 8.155 12.912 0.4100 0.2348 -0.1633 39252TIP3 OH274329 0.833 6.230 4.486 -0.1003 0.1959 0.4682 39252TIP3 H174330 0.851 6.160 4.549 -1.3355 1.3760 2.2671 39252TIP3 H274331 0.901 6.222 4.420 0.9112 -1.5118 1.6362 39253TIP3 OH274332 7.718 1.263 12.816 -0.1369 0.0399 0.1681 39253TIP3 H174333 7.700 1.172 12.795 -0.5774 -0.1380 1.2219 39253TIP3 H274334 7.795 1.259 12.874 0.8234 0.4761 -1.0391 39254TIP3 OH274335 0.882 8.680 13.177 0.3822 0.5670 0.2285 39254TIP3 H174336 0.882 8.749 13.110 -1.0283 1.0003 0.6224 39254TIP3 H274337 0.927 8.607 13.136 -2.5221 -0.0619 -2.2131 39255TIP3 OH274338 6.556 9.685 11.845 0.9126 -0.4226 -0.6586 39255TIP3 H174339 6.608 9.717 11.771 -0.2617 0.0949 -1.2975 39255TIP3 H274340 6.570 9.750 11.914 2.9761 -1.5382 0.0501 39256TIP3 OH274341 9.311 3.406 4.678 -0.7357 0.1073 0.7344 39256TIP3 H174342 9.278 3.428 4.765 1.8887 0.9883 1.6054 39256TIP3 H274343 9.303 3.487 4.629 0.5010 0.4843 1.1145 39257TIP3 OH274344 0.276 10.233 0.488 -0.0951 -0.3274 -0.0101 39257TIP3 H174345 0.237 10.298 0.429 -0.6862 -1.2315 -0.6511 39257TIP3 H274346 0.366 10.224 0.457 -0.8958 -2.1802 -2.1023 39258TIP3 OH274347 9.409 10.788 3.769 0.0453 -0.1953 0.4305 39258TIP3 H174348 9.400 10.839 3.689 0.9581 0.0437 0.4639 39258TIP3 H274349 9.321 10.784 3.805 -0.1253 0.9639 0.1809 39259TIP3 OH274350 8.488 10.517 12.812 -0.5879 -0.2297 -0.1602 39259TIP3 H174351 8.527 10.437 12.778 0.1554 0.0337 0.0685 39259TIP3 H274352 8.561 10.567 12.847 -0.9106 0.9810 -1.1497 39260TIP3 OH274353 9.372 8.872 2.451 0.0852 -0.3771 -0.0794 39260TIP3 H174354 9.297 8.927 2.428 0.5846 -0.2066 -1.3721 39260TIP3 H274355 9.422 8.925 2.513 1.2980 1.2943 -2.3483 39261TIP3 OH274356 9.120 10.451 3.029 -0.3821 -0.1798 -0.5522 39261TIP3 H174357 9.149 10.365 3.060 1.3209 0.0194 -1.4992 39261TIP3 H274358 9.114 10.442 2.934 -1.9231 0.2768 -0.5304 39262TIP3 OH274359 10.858 11.039 13.217 -0.3083 0.2758 -0.5260 39262TIP3 H174360 10.919 10.967 13.231 -0.4108 0.2606 -0.1467 39262TIP3 H274361 10.890 11.110 13.272 -0.9488 0.0759 0.1244 39263TIP3 OH274362 6.862 6.202 2.805 0.3772 0.1477 -0.0275 39263TIP3 H174363 6.952 6.225 2.826 0.4264 0.1343 -0.2252 39263TIP3 H274364 6.821 6.183 2.890 1.1239 -1.9862 -0.0950 39264TIP3 OH274365 8.720 3.036 3.115 -0.4958 -0.5343 -0.0946 39264TIP3 H174366 8.681 2.970 3.173 -2.2827 -0.9361 -1.6329 39264TIP3 H274367 8.770 2.985 3.052 0.0370 -0.2351 0.0871 39265TIP3 OH274368 8.391 7.901 1.431 -0.3770 0.2324 -0.4927 39265TIP3 H174369 8.357 7.848 1.360 2.5256 0.6889 -2.4039 39265TIP3 H274370 8.482 7.919 1.406 0.3964 1.5183 2.7252 39266TIP3 OH274371 9.851 4.604 1.741 -0.0031 -0.2511 -0.3577 39266TIP3 H174372 9.913 4.668 1.777 0.0486 -1.2367 1.4400 39266TIP3 H274373 9.905 4.550 1.683 0.1394 0.7679 -1.1979 39267TIP3 OH274374 10.467 5.209 2.790 0.0498 0.0610 -0.1000 39267TIP3 H174375 10.490 5.169 2.706 1.3232 1.6676 -0.5713 39267TIP3 H274376 10.551 5.242 2.824 -0.7425 1.2002 0.8195 39268TIP3 OH274377 2.007 0.316 11.053 0.4637 -0.6820 0.2692 39268TIP3 H174378 2.021 0.229 11.016 -1.5786 -1.1850 0.5578 39268TIP3 H274379 1.988 0.372 10.978 1.4101 -0.5487 0.1188 39269TIP3 OH274380 6.681 2.285 3.741 -0.3052 0.3546 -0.2958 39269TIP3 H174381 6.713 2.268 3.653 1.1186 -1.6875 0.5610 39269TIP3 H274382 6.744 2.347 3.778 1.2955 -1.6464 0.4918 39270TIP3 OH274383 9.741 5.349 12.583 -0.4160 -0.2267 0.4491 39270TIP3 H174384 9.741 5.382 12.493 0.0632 0.2726 0.6248 39270TIP3 H274385 9.828 5.372 12.617 -0.3221 -1.0642 0.8038 39271TIP3 OH274386 5.731 0.911 1.723 -0.4966 0.4563 -0.3242 39271TIP3 H174387 5.675 0.835 1.736 3.0685 -2.2933 0.3199 39271TIP3 H274388 5.734 0.953 1.809 -0.9690 0.2302 -0.1901 39272TIP3 OH274389 5.261 3.332 4.076 -0.5062 -0.6673 -0.1776 39272TIP3 H174390 5.314 3.285 4.011 1.5661 0.1438 0.8666 39272TIP3 H274391 5.314 3.332 4.155 -1.9544 0.4719 0.8345 39273TIP3 OH274392 1.891 9.092 12.307 -0.4235 -0.1817 0.5878 39273TIP3 H174393 1.960 9.158 12.298 -0.0202 -0.7183 -0.2943 39273TIP3 H274394 1.865 9.098 12.399 -0.3831 1.1946 0.5315 39274TIP3 OH274395 8.863 2.283 11.601 0.3362 -0.2789 -0.2743 39274TIP3 H174396 8.839 2.365 11.644 1.6267 -0.1654 0.2697 39274TIP3 H274397 8.884 2.223 11.672 1.5213 -0.3989 -0.6983 39275TIP3 OH274398 2.999 2.252 11.830 -0.1649 -0.8194 0.1368 39275TIP3 H174399 3.021 2.343 11.812 -1.7805 -0.4614 -0.1434 39275TIP3 H274400 2.982 2.213 11.745 -0.9514 -0.9787 0.3592 39276TIP3 OH274401 7.277 9.036 0.125 0.0310 -0.1644 -0.3615 39276TIP3 H174402 7.278 9.125 0.162 0.2981 0.1153 -1.0269 39276TIP3 H274403 7.349 8.991 0.168 -1.3627 -0.7167 1.5234 39277TIP3 OH274404 9.563 0.690 12.584 -0.4709 -0.4353 -0.2575 39277TIP3 H174405 9.637 0.637 12.555 1.6020 -0.0748 3.7089 39277TIP3 H274406 9.497 0.626 12.612 0.6062 -0.9758 1.2011 39278TIP3 OH274407 0.760 9.257 2.703 0.2949 -0.5582 -0.2205 39278TIP3 H174408 0.749 9.203 2.781 0.1273 0.3390 0.3865 39278TIP3 H274409 0.765 9.347 2.736 2.8414 -0.3340 -1.0061 39279TIP3 OH274410 0.517 3.299 2.863 0.7003 0.2236 0.1762 39279TIP3 H174411 0.476 3.333 2.943 1.2204 -0.2759 0.6665 39279TIP3 H274412 0.604 3.338 2.862 0.7408 0.1284 -0.0858 39280TIP3 OH274413 4.471 5.159 13.473 -0.7035 -0.8015 -0.0173 39280TIP3 H174414 4.498 5.247 13.501 -2.6614 -0.4850 1.0801 39280TIP3 H274415 4.547 5.104 13.490 0.6700 0.6951 -0.9674 39281TIP3 OH274416 1.975 8.743 1.199 -0.3478 -0.3508 0.1981 39281TIP3 H174417 1.934 8.741 1.113 -0.2503 1.5019 0.0747 39281TIP3 H274418 1.911 8.786 1.255 1.0909 1.9910 0.1552 39282TIP3 OH274419 4.544 1.244 0.340 0.6363 0.3144 0.4168 39282TIP3 H174420 4.575 1.171 0.393 1.0999 1.1551 1.3488 39282TIP3 H274421 4.507 1.204 0.261 3.2528 -0.8000 -0.3413 39283TIP3 OH274422 3.945 9.945 11.737 0.1439 -0.6049 0.2192 39283TIP3 H174423 3.971 9.856 11.711 1.2970 -0.7245 1.6686 39283TIP3 H274424 3.996 10.002 11.680 -0.7759 -0.8418 -0.8815 39284TIP3 OH274425 10.426 5.058 2.201 0.0715 -0.2260 0.1188 39284TIP3 H174426 10.473 4.986 2.245 -2.2590 -2.0315 -0.1335 39284TIP3 H274427 10.341 5.061 2.246 -1.1075 0.1513 -2.0190 39285TIP3 OH274428 4.757 0.937 4.255 -0.4056 -0.1533 0.1334 39285TIP3 H174429 4.697 1.007 4.230 0.7004 -0.2034 -3.0825 39285TIP3 H274430 4.709 0.856 4.235 -0.5292 -0.2694 0.8798 39286TIP3 OH274431 7.571 5.825 5.018 0.4096 -0.3123 -0.0173 39286TIP3 H174432 7.566 5.779 4.934 0.7277 0.5376 -0.5156 39286TIP3 H274433 7.482 5.856 5.034 0.3690 -0.3905 -0.0897 39287TIP3 OH274434 11.202 9.221 3.794 0.6199 -0.2846 0.3914 39287TIP3 H174435 11.126 9.198 3.847 -0.3136 -0.7933 -1.0921 39287TIP3 H274436 11.264 9.150 3.810 0.0536 -0.8209 0.2334 39288TIP3 OH274437 6.263 4.684 4.964 -0.6506 -0.7002 0.0414 39288TIP3 H174438 6.187 4.696 4.908 -1.5644 -0.3735 1.2905 39288TIP3 H274439 6.333 4.658 4.905 -0.6221 2.9596 -1.8045 39289TIP3 OH274440 8.012 3.762 13.412 -0.1815 -0.3210 0.0198 39289TIP3 H174441 7.945 3.811 13.366 -1.5098 -0.4165 1.7218 39289TIP3 H274442 8.011 3.675 13.372 -0.5232 -0.0845 -0.4805 39290TIP3 OH274443 0.412 2.733 5.138 0.0018 -0.2332 0.0096 39290TIP3 H174444 0.486 2.750 5.196 0.0811 -0.9699 0.1309 39290TIP3 H274445 0.451 2.701 5.057 -0.1707 -0.5261 0.0386 39291TIP3 OH274446 11.309 5.935 3.953 0.5082 -0.0386 0.1152 39291TIP3 H174447 11.397 5.947 3.917 0.0831 0.9658 -0.6212 39291TIP3 H274448 11.316 5.857 4.009 1.5010 -0.8420 -1.0950 39292TIP3 OH274449 9.337 4.417 13.125 -0.4463 0.3444 0.0977 39292TIP3 H174450 9.390 4.423 13.204 -1.4508 0.8643 0.7505 39292TIP3 H274451 9.397 4.439 13.054 0.3035 0.5424 0.7841 39293TIP3 OH274452 4.035 7.925 12.397 -0.2316 -0.1379 -0.0555 39293TIP3 H174453 3.976 7.850 12.409 -0.1890 0.0089 1.1788 39293TIP3 H274454 4.056 7.923 12.304 -0.7339 -1.2868 -0.1709 39294TIP3 OH274455 9.481 5.373 4.207 0.0809 0.3441 0.3228 39294TIP3 H174456 9.408 5.420 4.166 0.0582 -0.3522 -0.4754 39294TIP3 H274457 9.508 5.429 4.280 -0.3283 1.2970 -0.2334 39295TIP3 OH274458 6.210 8.020 3.288 0.0460 0.6537 0.0466 39295TIP3 H174459 6.167 8.055 3.366 -3.1231 1.2263 -1.7771 39295TIP3 H274460 6.139 8.005 3.226 2.2417 -1.2414 -2.2316 39296TIP3 OH274461 1.615 8.238 12.790 0.1318 -0.2064 0.8377 39296TIP3 H174462 1.682 8.246 12.858 -0.3975 0.0149 1.3481 39296TIP3 H274463 1.572 8.154 12.809 -0.5903 0.2559 1.3229 39297TIP3 OH274464 10.231 2.195 12.862 -0.4571 -0.8379 0.0191 39297TIP3 H174465 10.311 2.143 12.858 -0.6980 -1.3016 0.8813 39297TIP3 H274466 10.257 2.281 12.830 0.4104 -0.9496 0.3829 39298TIP3 OH274467 7.545 9.745 0.883 0.2964 -0.3364 0.3736 39298TIP3 H174468 7.522 9.685 0.953 -0.6696 -3.0171 -2.0346 39298TIP3 H274469 7.477 9.813 0.886 0.8090 0.1411 2.5019 39299TIP3 OH274470 5.603 6.868 3.315 0.4477 0.4255 0.1853 39299TIP3 H174471 5.592 6.952 3.270 0.5325 -0.2148 -1.0851 39299TIP3 H274472 5.522 6.821 3.297 0.4745 0.1661 0.7431 39300TIP3 OH274473 10.550 11.042 3.412 0.3409 0.6681 0.2970 39300TIP3 H174474 10.579 11.131 3.397 0.1446 0.8881 1.1794 39300TIP3 H274475 10.628 10.988 3.397 -0.2722 0.5869 -3.6454 39301TIP3 OH274476 8.079 7.762 1.283 0.0681 -0.1133 0.0027 39301TIP3 H174477 8.062 7.811 1.364 -0.5766 0.8966 -0.7194 39301TIP3 H274478 7.995 7.760 1.237 0.1074 -1.7948 -0.0762 39302TIP3 OH274479 3.497 5.473 13.549 -0.1989 -0.1281 0.1954 39302TIP3 H174480 3.511 5.459 13.643 1.2388 -0.0317 0.0121 39302TIP3 H274481 3.417 5.525 13.544 0.2204 0.6752 1.4192 39303TIP3 OH274482 7.067 9.477 4.894 0.2502 0.2720 0.9714 39303TIP3 H174483 7.013 9.556 4.900 0.2326 0.2964 0.5560 39303TIP3 H274484 7.151 9.507 4.861 -0.0632 -0.0035 -0.1262 39304TIP3 OH274485 7.948 7.341 4.199 -0.2882 0.1093 -0.8462 39304TIP3 H174486 7.862 7.377 4.177 -1.3646 -0.8929 1.4318 39304TIP3 H274487 8.004 7.418 4.212 -1.3240 0.8320 -0.5448 39305TIP3 OH274488 2.784 0.539 4.949 -0.0700 0.1356 -0.0089 39305TIP3 H174489 2.876 0.513 4.954 0.0857 0.5887 -0.4028 39305TIP3 H274490 2.777 0.587 4.866 -0.9339 -0.9473 -0.5953 39306TIP3 OH274491 0.622 5.836 1.762 -0.3371 -0.4912 -0.0986 39306TIP3 H174492 0.547 5.814 1.706 0.6379 1.6581 -2.4264 39306TIP3 H274493 0.642 5.927 1.741 2.0169 -0.5398 1.5632 39307TIP3 OH274494 8.561 0.423 13.093 0.3115 0.2979 -0.3312 39307TIP3 H174495 8.604 0.459 13.016 0.7833 -0.9488 -0.6768 39307TIP3 H274496 8.633 0.397 13.151 -0.0247 0.5119 0.1829 39308TIP3 OH274497 7.901 0.374 2.747 -0.2825 -0.1302 0.1311 39308TIP3 H174498 7.983 0.399 2.705 -1.4271 1.4836 -1.2575 39308TIP3 H274499 7.888 0.439 2.816 -0.7565 0.0705 -0.1448 39309TIP3 OH274500 4.452 10.475 1.750 -0.1942 0.4003 0.3365 39309TIP3 H174501 4.382 10.515 1.800 1.0214 1.6563 1.1199 39309TIP3 H274502 4.502 10.425 1.815 0.2631 0.4313 0.0135 39310TIP3 OH274503 11.048 0.934 3.639 0.8677 -0.1585 0.2997 39310TIP3 H174504 10.998 0.993 3.697 0.0880 1.0995 -1.5682 39310TIP3 H274505 11.097 0.878 3.699 0.4169 1.3531 2.1831 39311TIP3 OH274506 0.496 4.796 2.009 0.0782 -0.0387 -0.1385 39311TIP3 H174507 0.564 4.804 2.076 -0.5128 -0.3459 0.5031 39311TIP3 H274508 0.545 4.794 1.927 0.8756 -0.6537 0.3337 39312TIP3 OH274509 1.980 0.736 9.444 -0.4457 0.1542 -0.1611 39312TIP3 H174510 1.997 0.684 9.365 1.3076 0.3551 0.0451 39312TIP3 H274511 2.065 0.745 9.485 -0.8374 2.4426 0.2868 39313TIP3 OH274512 7.972 4.461 13.043 0.7458 0.0147 0.2492 39313TIP3 H174513 7.936 4.500 13.123 0.4056 -0.9200 0.5708 39313TIP3 H274514 8.053 4.419 13.071 0.4038 -0.6928 0.2086 39314TIP3 OH274515 4.478 9.332 12.594 -0.1262 -0.0772 0.0026 39314TIP3 H174516 4.500 9.329 12.687 -2.6092 0.5325 0.7057 39314TIP3 H274517 4.392 9.289 12.589 -0.8122 1.3757 -1.7107 39315TIP3 OH274518 0.381 5.296 1.020 0.2594 0.6106 0.0648 39315TIP3 H174519 0.337 5.375 0.989 -0.6211 0.2089 0.2452 39315TIP3 H274520 0.310 5.234 1.034 0.8383 0.1331 0.9463 39316TIP3 OH274521 5.937 10.229 4.445 0.1093 -0.2170 0.1397 39316TIP3 H174522 5.982 10.193 4.522 1.2833 -0.9423 -0.8426 39316TIP3 H274523 5.977 10.315 4.432 0.1093 -0.2087 0.1967 39317TIP3 OH274524 7.212 4.676 4.037 0.0264 0.6461 -0.2063 39317TIP3 H174525 7.235 4.659 3.945 0.4478 0.3666 -0.0486 39317TIP3 H274526 7.141 4.615 4.055 0.1440 0.4962 -0.2551 39318TIP3 OH274527 5.668 10.178 4.533 -0.5937 -0.4871 0.5082 39318TIP3 H174528 5.626 10.250 4.580 -1.4252 -0.7616 0.1979 39318TIP3 H274529 5.750 10.163 4.580 -1.5071 -0.9124 2.0469 39319TIP3 OH274530 2.324 1.258 3.033 -0.6816 -0.5261 0.1005 39319TIP3 H174531 2.250 1.238 2.976 0.1727 0.8990 -1.5718 39319TIP3 H274532 2.306 1.345 3.067 0.1155 -0.2540 -0.1533 39320TIP3 OH274533 10.943 4.868 0.451 0.2031 -0.1362 -0.4200 39320TIP3 H174534 10.953 4.778 0.483 1.4425 0.0429 -0.2449 39320TIP3 H274535 10.957 4.862 0.357 -0.5463 -0.2360 -0.5330 39321TIP3 OH274536 9.815 2.664 1.270 0.0671 -0.1439 0.6767 39321TIP3 H174537 9.898 2.663 1.318 0.5401 -2.8783 0.0116 39321TIP3 H274538 9.840 2.689 1.181 -0.0067 0.0966 0.7231 39322TIP3 OH274539 7.535 4.397 2.826 0.5890 0.1176 0.2740 39322TIP3 H174540 7.623 4.419 2.792 -0.2159 0.7831 -1.5310 39322TIP3 H274541 7.541 4.305 2.851 1.9529 0.3079 0.7275 39323TIP3 OH274542 1.298 7.485 2.727 0.2141 -0.6519 0.0263 39323TIP3 H174543 1.391 7.507 2.732 -0.0955 0.7058 0.3355 39323TIP3 H274544 1.275 7.500 2.635 0.1887 -0.4427 0.0651 39324TIP3 OH274545 2.729 6.925 1.391 0.3807 -0.2769 0.1871 39324TIP3 H174546 2.662 6.994 1.383 1.0298 0.2324 -1.2465 39324TIP3 H274547 2.735 6.909 1.485 -1.1751 0.2337 0.4143 39325TIP3 OH274548 4.928 1.978 13.265 -0.0243 -0.1372 0.0765 39325TIP3 H174549 4.884 1.893 13.269 0.0643 -0.2875 -1.5426 39325TIP3 H274550 4.896 2.025 13.342 -3.0475 -0.2171 -1.0063 39326TIP3 OH274551 9.771 11.231 3.261 -0.1016 -0.4343 0.4222 39326TIP3 H174552 9.854 11.195 3.294 -1.0126 -0.9181 2.3297 39326TIP3 H274553 9.797 11.307 3.209 1.5281 -0.4715 1.1176 39327TIP3 OH274554 1.796 4.731 1.398 0.2833 -0.2990 0.6701 39327TIP3 H174555 1.735 4.802 1.375 1.3822 0.2900 -0.5816 39327TIP3 H274556 1.757 4.653 1.359 0.4719 0.1320 -0.4336 39328TIP3 OH274557 9.873 7.628 13.486 -0.0902 0.3032 1.4636 39328TIP3 H174558 9.902 7.641 13.395 -0.2345 1.6538 1.5951 39328TIP3 H274559 9.898 7.537 13.506 0.0550 0.0231 0.1213 39329TIP3 OH274560 11.111 4.457 1.912 0.0877 -0.7486 0.4605 39329TIP3 H174561 11.136 4.546 1.887 -0.2956 -0.2659 1.7143 39329TIP3 H274562 11.076 4.419 1.832 -1.0767 0.7181 0.2188 39330TIP3 OH274563 7.238 6.091 0.679 -0.9006 0.0189 0.3434 39330TIP3 H174564 7.188 6.147 0.620 0.0265 0.6420 0.1278 39330TIP3 H274565 7.322 6.135 0.688 -1.1978 0.2508 2.5841 39331TIP3 OH274566 5.919 6.479 2.885 0.1553 -0.2339 0.0050 39331TIP3 H174567 5.948 6.467 2.795 -0.0716 0.4885 -0.1790 39331TIP3 H274568 5.964 6.412 2.935 1.5528 0.3801 -0.3861 39332TIP3 OH274569 7.443 2.901 1.407 -0.4521 -0.1122 -0.0488 39332TIP3 H174570 7.392 2.915 1.487 -0.5249 0.2486 -0.1563 39332TIP3 H274571 7.428 2.979 1.355 -0.7069 -0.5113 -0.5855 39333TIP3 OH274572 6.781 4.414 2.539 -0.0867 0.0549 -0.0447 39333TIP3 H174573 6.761 4.452 2.454 -0.0353 -1.4533 -0.7593 39333TIP3 H274574 6.771 4.487 2.601 -3.5442 0.4596 -0.8615 39334TIP3 OH274575 8.564 4.553 12.832 0.4735 0.0685 -0.2551 39334TIP3 H174576 8.637 4.529 12.775 2.3929 -0.4428 2.2393 39334TIP3 H274577 8.580 4.645 12.854 0.3406 -0.0124 0.2053 39335TIP3 OH274578 3.252 4.517 12.301 0.5760 0.2949 0.4845 39335TIP3 H174579 3.238 4.592 12.243 -1.0150 -0.0620 0.3571 39335TIP3 H274580 3.256 4.555 12.389 -0.8416 0.5116 0.4841 39336TIP3 OH274581 7.099 4.782 12.289 -0.2663 -0.1401 0.3767 39336TIP3 H174582 7.140 4.869 12.286 1.2299 -0.8139 -3.2184 39336TIP3 H274583 7.008 4.797 12.266 0.2472 0.4287 -1.4238 39337TIP3 OH274584 1.634 6.360 2.441 0.2315 0.3247 0.3279 39337TIP3 H174585 1.630 6.332 2.532 -1.7712 1.2105 0.5481 39337TIP3 H274586 1.687 6.293 2.398 3.2406 1.0841 2.5217 39338TIP3 OH274587 5.921 7.752 3.855 0.0198 0.5877 -0.0353 39338TIP3 H174588 5.902 7.681 3.917 -1.0371 1.5677 0.8043 39338TIP3 H274589 5.950 7.707 3.776 0.3812 -0.7445 0.8114 39339TIP3 OH274590 3.644 2.718 5.040 -0.9587 0.4806 0.6942 39339TIP3 H174591 3.703 2.784 5.005 -1.3242 0.2991 -0.3031 39339TIP3 H274592 3.645 2.733 5.135 -0.8646 1.7627 0.5106 39340TIP3 OH274593 4.483 10.595 4.395 0.1500 0.1572 0.2691 39340TIP3 H174594 4.522 10.527 4.450 1.2747 1.2273 0.8515 39340TIP3 H274595 4.556 10.630 4.344 -0.1915 1.6194 0.7334 39341TIP3 OH274596 9.030 5.088 13.094 -0.5855 -0.0653 0.4034 39341TIP3 H174597 9.083 5.010 13.107 -0.0976 0.2232 0.1857 39341TIP3 H274598 8.943 5.064 13.127 -0.0719 -0.2124 1.7380 39342TIP3 OH274599 9.993 1.168 0.900 0.6288 0.2666 -0.2115 39342TIP3 H174600 9.929 1.239 0.907 -0.9775 -1.2885 3.5173 39342TIP3 H274601 9.950 1.101 0.847 0.3406 0.3662 -0.1039 39343TIP3 OH274602 7.791 1.613 3.998 -0.1747 0.2919 0.3249 39343TIP3 H174603 7.750 1.696 4.022 -0.0802 0.5171 -0.2696 39343TIP3 H274604 7.877 1.638 3.963 -1.0121 0.1692 -1.9795 39344TIP3 OH274605 8.303 3.240 0.829 0.0854 -0.8648 -0.2103 39344TIP3 H174606 8.230 3.264 0.771 -1.3617 -0.1229 1.8179 39344TIP3 H274607 8.283 3.151 0.857 0.5442 -1.0554 -0.4734 39345TIP3 OH274608 1.556 3.049 10.431 -0.1996 0.3251 0.1933 39345TIP3 H174609 1.644 3.022 10.406 0.4232 0.6550 1.9169 39345TIP3 H274610 1.498 2.990 10.382 0.9829 -0.2519 -0.5412 39346TIP3 OH274611 10.397 3.036 2.964 -0.1578 -0.1436 0.3580 39346TIP3 H174612 10.330 3.063 3.027 -0.7811 -1.5964 0.3512 39346TIP3 H274613 10.385 2.942 2.955 0.1039 -0.0122 -1.7371 39347TIP3 OH274614 1.023 4.959 1.983 0.4464 -0.3419 -0.0826 39347TIP3 H174615 1.114 4.932 1.969 0.0398 -1.2141 -1.2898 39347TIP3 H274616 0.984 4.955 1.895 -1.2083 -1.7531 0.6591 39348TIP3 OH274617 6.610 2.834 3.860 0.0483 0.4218 -0.1500 39348TIP3 H174618 6.654 2.754 3.889 0.5408 0.0808 -1.7723 39348TIP3 H274619 6.517 2.815 3.868 0.1477 -0.6017 -1.2144 39349TIP3 OH274620 9.316 6.360 11.849 0.3036 0.0860 0.5942 39349TIP3 H174621 9.316 6.455 11.859 1.1391 0.0644 0.9215 39349TIP3 H274622 9.340 6.345 11.758 -1.1161 0.1951 0.1801 39350TIP3 OH274623 8.184 2.459 9.150 -0.3576 -0.6234 -0.1070 39350TIP3 H174624 8.132 2.536 9.170 0.1150 -0.2625 -0.2507 39350TIP3 H274625 8.218 2.429 9.234 -1.5657 -1.4299 0.1181 39351TIP3 OH274626 9.352 9.071 0.540 0.2923 -0.5864 0.0505 39351TIP3 H174627 9.375 9.109 0.625 -0.0639 -0.1087 -0.0624 39351TIP3 H274628 9.423 9.099 0.482 -0.0458 0.0530 -0.0678 39352TIP3 OH274629 3.656 0.474 4.500 -1.0249 -0.6617 0.2412 39352TIP3 H174630 3.584 0.412 4.512 -0.5728 -1.1890 0.3052 39352TIP3 H274631 3.726 0.440 4.556 -0.3762 -0.7357 -0.5870 39353TIP3 OH274632 7.270 1.533 2.340 -0.2020 0.1800 -0.4904 39353TIP3 H174633 7.329 1.483 2.283 -0.6746 -0.3423 -0.5342 39353TIP3 H274634 7.212 1.580 2.279 -0.8630 -0.5657 -0.4605 39354TIP3 OH274635 7.687 11.602 13.089 0.4952 0.4574 -0.4934 39354TIP3 H174636 7.626 11.630 13.021 0.4417 -2.4073 -1.7881 39354TIP3 H274637 7.634 11.548 13.147 1.5068 -1.3000 -1.1138 39355TIP3 OH274638 5.231 9.487 4.050 -0.5680 0.4212 0.1057 39355TIP3 H174639 5.148 9.504 4.006 -1.0296 0.0572 0.8112 39355TIP3 H274640 5.253 9.570 4.093 -0.1509 0.7568 -0.7262 39356TIP3 OH274641 9.315 6.305 4.055 0.2136 -0.2183 0.3616 39356TIP3 H174642 9.236 6.275 4.009 -0.5309 0.7883 0.9280 39356TIP3 H274643 9.388 6.271 4.004 -0.5901 0.1486 -1.0704 39357TIP3 OH274644 11.397 8.310 2.237 0.4118 0.2599 0.0610 39357TIP3 H174645 11.377 8.229 2.284 0.1323 0.5615 0.4735 39357TIP3 H274646 11.332 8.372 2.269 -0.4618 0.2017 -1.4972 39358TIP3 OH274647 8.713 11.438 1.702 -0.1067 0.5691 -0.4207 39358TIP3 H174648 8.632 11.458 1.749 0.3371 -1.6136 1.4484 39358TIP3 H274649 8.782 11.479 1.754 0.1553 0.5703 -0.7693 39359TIP3 OH274650 0.280 0.597 8.878 -0.0369 0.0132 0.3962 39359TIP3 H174651 0.243 0.532 8.818 0.6702 -0.6351 0.6494 39359TIP3 H274652 0.359 0.628 8.834 1.0805 -1.2447 1.4245 39360TIP3 OH274653 10.421 1.117 4.280 0.0560 0.0931 -0.1220 39360TIP3 H174654 10.493 1.134 4.220 1.0550 -1.5390 0.5391 39360TIP3 H274655 10.347 1.166 4.244 0.6646 -0.6746 -2.5541 39361TIP3 OH274656 3.335 5.099 2.096 -0.0611 0.4580 -0.0450 39361TIP3 H174657 3.425 5.078 2.120 0.1915 0.4379 -0.9751 39361TIP3 H274658 3.317 5.182 2.140 0.6469 0.8067 -0.3959 39362TIP3 OH274659 10.273 6.130 4.215 0.1915 0.4282 -0.2651 39362TIP3 H174660 10.202 6.194 4.221 0.2076 0.5233 -0.9719 39362TIP3 H274661 10.353 6.183 4.213 0.3019 0.3139 0.7112 39363TIP3 OH274662 10.593 8.012 13.310 0.1457 -0.0917 -0.0121 39363TIP3 H174663 10.683 8.011 13.279 -0.2567 -0.4852 -1.2314 39363TIP3 H274664 10.568 7.919 13.313 -0.3647 0.0388 -0.1349 39364TIP3 OH274665 4.459 7.594 5.149 -0.2232 0.0174 0.5131 39364TIP3 H174666 4.515 7.663 5.185 0.5677 0.3541 -1.3000 39364TIP3 H274667 4.449 7.532 5.222 3.3530 -0.5788 0.6514 39365TIP3 OH274668 7.048 10.173 2.455 0.0901 -0.2632 0.7640 39365TIP3 H174669 7.064 10.129 2.372 1.0141 0.3887 0.5775 39365TIP3 H274670 7.102 10.252 2.451 0.8914 -0.6765 2.3521 39366TIP3 OH274671 8.111 4.928 13.583 0.3937 -0.5657 0.2131 39366TIP3 H174672 8.180 4.994 13.577 -0.8685 0.9026 0.9515 39366TIP3 H274673 8.151 4.848 13.549 2.0917 0.4914 -0.4273 39367TIP3 OH274674 7.451 4.932 12.441 -0.3436 0.0490 0.0158 39367TIP3 H174675 7.441 4.992 12.516 -0.1804 -1.0726 0.9596 39367TIP3 H274676 7.544 4.913 12.438 -0.4551 -0.5233 0.0260 39368TIP3 OH274677 6.085 2.599 4.901 -0.3424 -0.1086 -0.1983 39368TIP3 H174678 6.123 2.511 4.902 -0.5456 -0.1961 1.0599 39368TIP3 H274679 5.996 2.587 4.935 -0.0732 0.7066 0.8392 39369TIP3 OH274680 10.041 8.449 1.865 -0.2862 -0.1116 0.0431 39369TIP3 H174681 9.991 8.499 1.930 -1.3342 0.1965 -0.9647 39369TIP3 H274682 9.989 8.455 1.785 0.5341 -1.2278 -0.6024 39370TIP3 OH274683 1.726 8.933 2.811 -0.0733 -0.9138 -0.0601 39370TIP3 H174684 1.785 8.866 2.777 -0.3207 -0.6642 -1.0094 39370TIP3 H274685 1.735 9.007 2.750 1.2953 0.5226 1.7658 39371TIP3 OH274686 0.348 5.740 4.410 0.6865 -0.2854 -0.6532 39371TIP3 H174687 0.364 5.801 4.339 -1.3531 1.0635 -0.0538 39371TIP3 H274688 0.340 5.795 4.488 -1.0965 -1.2763 -0.0689 39372TIP3 OH274689 6.392 6.772 4.230 -0.5436 -0.0850 0.3076 39372TIP3 H174690 6.312 6.722 4.245 0.2258 -1.2396 0.7302 39372TIP3 H274691 6.392 6.839 4.299 -1.2731 0.0969 0.1350 39373TIP3 OH274692 6.991 3.398 3.175 0.1057 0.8137 -0.0003 39373TIP3 H174693 7.018 3.383 3.084 2.0182 0.0676 0.6275 39373TIP3 H274694 6.969 3.491 3.178 2.5883 1.5027 -0.6941 39374TIP3 OH274695 8.641 10.381 0.997 -0.4985 -0.0280 -0.1917 39374TIP3 H174696 8.640 10.294 0.957 -2.4586 -0.3641 0.4630 39374TIP3 H274697 8.561 10.384 1.050 -0.3065 2.0460 0.0757 39375TIP3 OH274698 3.933 8.239 1.165 0.7242 0.5841 -0.0893 39375TIP3 H174699 3.902 8.304 1.228 0.6556 0.4841 -0.0208 39375TIP3 H274700 4.019 8.213 1.197 -0.1199 -0.9409 1.0765 39376TIP3 OH274701 9.090 6.406 2.781 -0.1350 -0.8740 -0.5208 39376TIP3 H174702 9.140 6.325 2.768 2.1132 -0.1651 2.6173 39376TIP3 H274703 9.138 6.472 2.730 1.7764 -0.3838 1.7631 39377TIP3 OH274704 5.981 7.382 3.696 -0.1059 -0.2446 0.1550 39377TIP3 H174705 6.035 7.425 3.762 -1.6132 0.8335 0.7537 39377TIP3 H274706 5.891 7.410 3.716 -0.5820 0.5625 -2.6633 39378TIP3 OH274707 7.168 4.778 5.005 -0.3939 0.0326 0.1066 39378TIP3 H174708 7.149 4.695 5.047 0.3847 0.0665 0.5374 39378TIP3 H274709 7.082 4.812 4.979 -0.6850 -1.0673 -0.4009 39379TIP3 OH274710 10.304 4.299 4.878 0.5478 0.6503 -0.2884 39379TIP3 H174711 10.273 4.307 4.788 -0.3249 -0.0331 -0.0662 39379TIP3 H274712 10.281 4.210 4.903 1.3953 0.6124 0.3919 39380TIP3 OH274713 3.265 7.471 12.050 0.2368 0.0550 0.3326 39380TIP3 H174714 3.340 7.415 12.068 0.9696 0.8424 -0.1689 39380TIP3 H274715 3.199 7.412 12.014 0.8528 -0.5493 0.1689 39381TIP3 OH274716 8.652 1.141 3.858 -0.4461 -0.4048 0.1452 39381TIP3 H174717 8.737 1.183 3.872 -1.2301 1.1878 0.4191 39381TIP3 H274718 8.621 1.119 3.947 -0.0803 -1.5244 0.0089 39382TIP3 OH274719 5.238 7.709 0.128 -0.1097 0.5447 -0.1817 39382TIP3 H174720 5.170 7.767 0.161 -0.0635 -0.0577 1.0181 39382TIP3 H274721 5.219 7.624 0.169 1.9603 0.6165 1.0294 39383TIP3 OH274722 3.851 3.072 1.908 0.2984 -0.2566 0.2874 39383TIP3 H174723 3.938 3.081 1.870 -0.3879 -1.8973 -1.8498 39383TIP3 H274724 3.858 3.114 1.994 2.5717 1.5830 -0.6826 39384TIP3 OH274725 9.594 4.792 10.080 0.0359 0.7123 -0.1774 39384TIP3 H174726 9.633 4.842 10.152 0.1077 -0.1420 0.3899 39384TIP3 H274727 9.507 4.768 10.112 0.7524 -1.2915 0.4408 39385TIP3 OH274728 5.431 5.627 1.536 -0.3864 1.1493 0.0020 39385TIP3 H174729 5.366 5.635 1.606 -1.0440 -2.9490 0.0890 39385TIP3 H274730 5.383 5.648 1.456 -1.3621 -0.0439 0.2471 39386TIP3 OH274731 3.232 11.242 12.783 -0.6063 -0.3524 -0.6569 39386TIP3 H174732 3.272 11.200 12.859 -1.7006 0.4310 0.3931 39386TIP3 H274733 3.194 11.323 12.818 -2.5795 -0.7746 -1.6708 39387TIP3 OH274734 6.963 4.971 0.872 0.4117 0.2051 0.0982 39387TIP3 H174735 7.019 5.033 0.918 -0.5347 2.4215 -1.5457 39387TIP3 H274736 6.879 4.977 0.917 -0.2969 1.8163 -1.3078 39388TIP3 OH274737 2.268 10.314 5.107 -0.2016 0.1626 0.0264 39388TIP3 H174738 2.186 10.308 5.057 0.2352 0.9049 -0.8063 39388TIP3 H274739 2.277 10.228 5.148 -1.6193 0.1984 0.5042 39389TIP3 OH274740 7.325 5.359 1.837 0.6771 0.1463 0.0335 39389TIP3 H174741 7.279 5.346 1.920 -1.1648 1.5362 -0.7185 39389TIP3 H274742 7.400 5.300 1.843 1.8921 1.7636 3.5963 39390TIP3 OH274743 7.850 1.765 2.327 -0.0141 0.0663 -0.5541 39390TIP3 H174744 7.776 1.811 2.367 -0.3058 -0.3020 -0.6672 39390TIP3 H274745 7.864 1.690 2.384 0.3380 0.1905 -0.4778 39391TIP3 OH274746 6.319 4.717 1.512 -0.5402 -0.2558 -0.2612 39391TIP3 H174747 6.362 4.634 1.529 1.2145 1.1021 2.8159 39391TIP3 H274748 6.256 4.727 1.583 -1.9452 0.3413 -1.5340 39392TIP3 OH274749 6.335 1.975 3.725 -0.4429 0.3876 0.1400 39392TIP3 H174750 6.308 1.892 3.764 -0.5717 0.4186 0.1143 39392TIP3 H274751 6.292 1.977 3.639 1.5956 -0.7444 -1.0012 39393TIP3 OH274752 5.996 3.492 3.621 -0.1423 0.6550 -0.0794 39393TIP3 H174753 6.083 3.491 3.662 -0.5752 2.1315 0.9526 39393TIP3 H274754 5.951 3.418 3.661 0.2096 0.6893 0.4025 39394TIP3 OH274755 11.149 2.126 0.099 0.2201 -0.0789 0.1039 39394TIP3 H174756 11.115 2.215 0.105 -0.8142 -0.3240 -1.6619 39394TIP3 H274757 11.244 2.137 0.090 0.0897 0.8411 -0.1943 39395TIP3 OH274758 2.337 0.347 1.464 -0.5348 0.7295 0.5659 39395TIP3 H174759 2.392 0.408 1.513 0.0625 2.1132 -1.6966 39395TIP3 H274760 2.368 0.354 1.374 -3.2064 0.1613 -0.4784 39396TIP3 OH274761 9.853 9.588 11.582 0.2162 0.0770 0.5062 39396TIP3 H174762 9.803 9.611 11.660 1.3972 -0.1940 1.3783 39396TIP3 H274763 9.938 9.631 11.595 0.7557 -0.7516 -0.1672 39397TIP3 OH274764 1.205 7.031 12.664 0.2696 0.7295 -0.1460 39397TIP3 H174765 1.255 7.059 12.741 -1.6778 2.2612 0.6350 39397TIP3 H274766 1.156 6.955 12.693 2.7480 -1.4037 -1.2000 39398TIP3 OH274767 7.831 1.895 12.309 -0.0141 0.4080 -0.1139 39398TIP3 H174768 7.851 1.970 12.253 -1.0203 0.0657 -0.9781 39398TIP3 H274769 7.803 1.827 12.247 2.5921 -1.3160 0.4580 39399TIP3 OH274770 0.724 1.255 12.220 -0.5635 0.0933 -0.0028 39399TIP3 H174771 0.798 1.265 12.160 -0.4987 -0.2499 0.0211 39399TIP3 H274772 0.756 1.293 12.303 -0.9549 1.3717 -0.4141 39400TIP3 OH274773 9.277 3.563 0.984 -0.5823 0.0679 0.5271 39400TIP3 H174774 9.190 3.541 0.951 -0.6522 0.4513 0.4581 39400TIP3 H274775 9.301 3.644 0.940 0.4793 -0.8426 -0.6419 39401TIP3 OH274776 6.517 8.967 1.274 0.1695 0.0911 0.4278 39401TIP3 H174777 6.574 8.934 1.205 -1.1595 -0.3071 -0.5326 39401TIP3 H274778 6.440 8.911 1.269 -0.5858 1.0290 1.2267 39402TIP3 OH274779 5.983 6.550 0.391 0.2062 0.1720 0.0595 39402TIP3 H174780 5.916 6.497 0.433 0.1393 -2.1877 -2.7045 39402TIP3 H274781 5.936 6.603 0.327 0.7460 0.1175 -0.3935 39403TIP3 OH274782 7.887 5.984 3.102 0.3301 0.7215 0.6335 39403TIP3 H174783 7.972 6.028 3.108 0.3262 0.9889 -0.9986 39403TIP3 H274784 7.853 6.009 3.017 -0.7590 -0.5430 0.6736 39404TIP3 OH274785 1.986 8.826 5.215 -0.1191 0.1166 0.1907 39404TIP3 H174786 1.954 8.756 5.272 0.0812 -0.2240 -0.1126 39404TIP3 H274787 2.072 8.850 5.250 -0.3577 0.4908 0.5339 39405TIP3 OH274788 5.501 3.281 2.137 0.7834 -0.5465 0.6348 39405TIP3 H174789 5.597 3.279 2.138 0.8177 0.1054 2.6321 39405TIP3 H274790 5.478 3.368 2.169 -0.4804 -0.8967 0.7263 39406TIP3 OH274791 8.489 0.144 11.213 -0.1706 0.4773 -0.7719 39406TIP3 H174792 8.396 0.119 11.212 -0.3066 0.9288 -2.3302 39406TIP3 H274793 8.530 0.084 11.275 -1.4582 0.1011 -0.2534 39407TIP3 OH274794 3.251 1.931 2.676 -0.4387 0.1294 -0.1550 39407TIP3 H174795 3.214 1.915 2.589 -0.4619 -2.0988 0.1992 39407TIP3 H274796 3.246 1.846 2.720 1.7182 0.6307 1.2109 39408TIP3 OH274797 2.467 5.400 2.740 0.3869 0.0672 0.5534 39408TIP3 H174798 2.412 5.339 2.692 0.3949 0.5006 -0.0127 39408TIP3 H274799 2.435 5.486 2.715 -0.3908 0.2971 2.2334 39409TIP3 OH274800 1.234 1.196 13.397 0.7322 -0.2850 0.0123 39409TIP3 H174801 1.255 1.133 13.328 -0.2097 -1.0714 0.4215 39409TIP3 H274802 1.307 1.259 13.395 2.1435 -1.8342 0.1466 39410TIP3 OH274803 2.975 3.880 1.873 0.3493 0.1420 0.0175 39410TIP3 H174804 2.935 3.813 1.928 -0.1195 0.2599 -0.1804 39410TIP3 H274805 3.066 3.885 1.904 0.3738 -0.5458 0.0620 39411TIP3 OH274806 10.758 2.370 0.701 -0.6072 -0.0066 0.3233 39411TIP3 H174807 10.736 2.345 0.791 -0.5183 0.1677 0.3941 39411TIP3 H274808 10.674 2.391 0.661 -0.5341 1.1972 0.7578 39412TIP3 OH274809 9.251 7.553 3.136 -0.0321 0.6433 0.2067 39412TIP3 H174810 9.249 7.475 3.192 -0.6399 -0.7303 -1.6377 39412TIP3 H274811 9.299 7.525 3.058 -1.2493 1.7573 -0.9812 39413TIP3 OH274812 5.254 3.403 3.175 -0.6451 0.4473 -0.1034 39413TIP3 H174813 5.204 3.396 3.257 -1.4157 0.7832 -0.5338 39413TIP3 H274814 5.206 3.348 3.113 0.6814 -0.8929 0.0044 39414TIP3 OH274815 10.309 5.680 0.628 0.3530 -0.1171 0.5194 39414TIP3 H174816 10.367 5.710 0.697 1.1918 1.5577 -0.8335 39414TIP3 H274817 10.342 5.594 0.604 -0.0193 -0.7730 2.2164 39415TIP3 OH274818 10.934 3.173 2.819 -0.2369 0.2854 -0.2305 39415TIP3 H174819 10.898 3.186 2.731 -0.8017 -0.6844 -0.1676 39415TIP3 H274820 10.966 3.083 2.818 -0.5227 0.1696 0.6456 39416TIP3 OH274821 10.157 0.157 0.523 -0.2795 -0.1803 0.1818 39416TIP3 H174822 10.186 0.236 0.478 0.7603 -0.5911 0.1168 39416TIP3 H274823 10.183 0.171 0.614 1.7773 -1.2830 -0.1728 39417TIP3 OH274824 8.666 3.855 0.608 -0.5159 -0.4737 -0.0649 39417TIP3 H174825 8.748 3.815 0.577 -1.0180 -1.1498 -0.5472 39417TIP3 H274826 8.617 3.782 0.645 -1.5982 -0.3795 -1.2685 39418TIP3 OH274827 1.636 0.310 12.639 0.4103 0.5356 1.3205 39418TIP3 H174828 1.587 0.390 12.617 1.0085 1.3561 2.8324 39418TIP3 H274829 1.726 0.329 12.609 0.1983 -0.2794 0.1164 39419TIP3 OH274830 9.316 9.594 3.515 -0.3265 0.1651 0.0535 39419TIP3 H174831 9.390 9.550 3.473 -2.1561 -2.4072 -0.7255 39419TIP3 H274832 9.239 9.566 3.465 -2.2733 -0.3446 3.0319 39420TIP3 OH274833 1.044 1.175 12.564 -0.3152 -0.0793 -0.0898 39420TIP3 H174834 1.067 1.261 12.528 0.7412 -0.0274 0.6703 39420TIP3 H274835 0.990 1.135 12.497 1.3001 0.1518 -1.5976 39421TIP3 OH274836 8.769 3.080 1.973 0.2618 -0.2891 -0.4258 39421TIP3 H174837 8.848 3.027 1.962 -0.4054 -0.9759 -2.1501 39421TIP3 H274838 8.700 3.017 1.993 0.1082 0.3132 1.0963 39422TIP3 OH274839 6.599 4.021 3.133 -0.1702 0.2388 0.5773 39422TIP3 H174840 6.554 3.982 3.058 0.1385 0.5568 0.2215 39422TIP3 H274841 6.530 4.065 3.183 -0.6308 -1.2928 1.3357 39423TIP3 OH274842 0.175 9.039 4.356 0.5030 0.2887 0.3004 39423TIP3 H174843 0.216 8.958 4.327 -0.9903 -0.9070 1.3856 39423TIP3 H274844 0.243 9.106 4.345 2.6237 -1.5144 1.6550 39424TIP3 OH274845 2.679 6.684 5.679 -0.1912 0.1744 -0.3477 39424TIP3 H174846 2.619 6.656 5.610 0.2065 -0.7277 -0.3465 39424TIP3 H274847 2.715 6.767 5.647 -1.5718 0.8314 -0.2461 39425TIP3 OH274848 0.760 10.432 2.287 0.2705 0.1810 0.0033 39425TIP3 H174849 0.720 10.345 2.288 0.6988 -0.0425 1.8799 39425TIP3 H274850 0.696 10.488 2.243 -0.1346 -1.0257 -0.9715 39426TIP3 OH274851 5.800 0.108 12.343 0.1270 0.2604 0.1712 39426TIP3 H174852 5.705 0.122 12.341 -0.1749 -1.4445 0.9878 39426TIP3 H274853 5.813 0.030 12.289 1.1157 0.6629 -0.1864 39427TIP3 OH274854 5.493 4.520 3.623 -0.1045 -0.1444 0.2506 39427TIP3 H174855 5.444 4.523 3.705 1.4682 -2.0958 1.3550 39427TIP3 H274856 5.444 4.458 3.568 0.6412 -1.5332 1.0807 39428TIP3 OH274857 8.673 2.321 13.343 -0.1066 -0.0594 -0.3055 39428TIP3 H174858 8.664 2.408 13.383 -1.0235 1.3042 -3.1456 39428TIP3 H274859 8.611 2.323 13.269 -1.2410 -3.7009 0.3536 39429TIP3 OH274860 4.804 6.995 2.499 0.5540 -0.0354 -0.0329 39429TIP3 H174861 4.859 7.061 2.541 -0.4238 0.4544 0.5136 39429TIP3 H274862 4.811 7.014 2.406 0.9665 0.2941 0.0596 39430TIP3 OH274863 6.099 3.400 0.030 -0.0120 -0.1388 -1.1576 39430TIP3 H174864 6.168 3.336 0.048 -0.3169 0.6515 4.6476 39430TIP3 H274865 6.026 3.373 0.084 -2.4412 1.9663 -3.1162 39431TIP3 OH274866 2.142 0.348 2.145 0.1212 -0.2336 -0.1277 39431TIP3 H174867 2.170 0.260 2.169 0.7481 0.4190 1.7516 39431TIP3 H274868 2.212 0.381 2.089 1.5323 0.1770 1.7874 39432TIP3 OH274869 4.889 11.110 10.743 -0.6278 -0.5629 -0.6838 39432TIP3 H174870 4.861 11.166 10.816 2.1060 -1.6385 1.3703 39432TIP3 H274871 4.921 11.170 10.677 2.9599 0.5354 1.7647 39433TIP3 OH274872 9.925 1.232 1.914 -0.0394 0.0240 0.5808 39433TIP3 H174873 10.010 1.256 1.951 0.5132 -1.3191 0.2447 39433TIP3 H274874 9.900 1.152 1.961 -2.8827 2.2362 3.2604 39434TIP3 OH274875 5.940 11.187 0.367 -0.1620 -0.2975 -0.3919 39434TIP3 H174876 5.994 11.252 0.413 1.6067 -1.8791 -0.1533 39434TIP3 H274877 5.851 11.203 0.400 0.3339 1.5333 0.1745 39435TIP3 OH274878 7.331 3.992 0.328 -0.1447 0.3492 0.2164 39435TIP3 H174879 7.303 4.042 0.405 2.5483 0.8891 0.9837 39435TIP3 H274880 7.324 3.901 0.354 -1.0213 0.4587 0.3931 39436TIP3 OH274881 3.815 7.946 2.858 0.1336 0.1009 0.5141 39436TIP3 H174882 3.885 7.885 2.880 1.7280 1.3997 -0.6334 39436TIP3 H274883 3.828 7.964 2.765 -0.7048 1.6311 0.6601 39437TIP3 OH274884 6.421 0.134 0.195 0.0411 0.5065 0.0029 39437TIP3 H174885 6.441 0.221 0.230 1.7516 0.4723 -0.7974 39437TIP3 H274886 6.380 0.152 0.110 0.9222 0.5614 -0.4283 39438TIP3 OH274887 5.763 11.143 3.962 -0.2029 -0.3157 0.2369 39438TIP3 H174888 5.739 11.195 3.885 -1.1351 1.8022 1.8706 39438TIP3 H274889 5.833 11.192 4.003 1.0862 -2.0222 0.1970 39439TIP3 OH274890 6.201 4.493 11.755 0.0597 0.2965 -0.0441 39439TIP3 H174891 6.267 4.548 11.714 -0.3422 -0.4361 -1.7655 39439TIP3 H274892 6.219 4.405 11.722 -0.1611 -0.3843 1.5554 39440TIP3 OH274893 11.197 7.139 11.911 0.2835 -0.2145 0.3009 39440TIP3 H174894 11.248 7.059 11.898 -1.6622 -1.5075 0.1439 39440TIP3 H274895 11.226 7.172 11.996 -0.0020 -2.0186 1.1624 39441TIP3 OH274896 1.995 3.383 10.024 -0.1158 -0.1537 -0.0982 39441TIP3 H174897 2.016 3.401 10.115 -0.8228 -1.1559 0.2806 39441TIP3 H274898 1.900 3.369 10.023 0.0630 -1.5625 -0.7125 39442TIP3 OH274899 2.503 6.302 3.679 -0.3961 0.7673 -0.1205 39442TIP3 H174900 2.554 6.378 3.652 -0.4400 1.0096 0.4643 39442TIP3 H274901 2.554 6.227 3.648 -1.4377 1.0220 -2.6650 39443TIP3 OH274902 9.230 8.251 3.223 0.8221 -0.1046 0.7489 39443TIP3 H174903 9.211 8.300 3.143 1.5518 1.5815 1.5685 39443TIP3 H274904 9.144 8.233 3.262 0.4798 -0.6780 -0.2337 39444TIP3 OH274905 2.664 2.394 12.888 -0.0079 0.3523 -0.3576 39444TIP3 H174906 2.584 2.403 12.837 -0.1410 -0.3034 -0.2671 39444TIP3 H274907 2.693 2.304 12.873 1.1809 0.8289 -1.0851 39445TIP3 OH274908 8.129 2.972 4.434 -1.0205 0.0417 0.3604 39445TIP3 H174909 8.147 3.060 4.465 -2.8492 0.7302 -0.3802 39445TIP3 H274910 8.123 2.919 4.513 0.6519 0.4328 0.7790 39446TIP3 OH274911 8.741 11.193 1.586 -0.1588 0.3868 -1.1171 39446TIP3 H174912 8.790 11.228 1.512 -0.5198 -1.7017 -2.4276 39446TIP3 H274913 8.723 11.269 1.641 0.2281 1.9968 -3.0978 39447TIP3 OH274914 10.726 9.109 10.881 -0.3780 -0.8249 -0.3283 39447TIP3 H174915 10.790 9.110 10.809 -0.6110 1.5811 -0.6056 39447TIP3 H274916 10.772 9.149 10.955 -0.4123 -2.5138 0.6425 39448TIP3 OH274917 10.437 2.574 4.628 -0.0990 0.1093 -0.4594 39448TIP3 H174918 10.518 2.541 4.590 -1.0718 -2.1800 -0.6899 39448TIP3 H274919 10.393 2.618 4.555 0.1642 -0.1376 -0.7677 39449TIP3 OH274920 9.297 7.818 3.182 -0.2869 0.0287 -0.2380 39449TIP3 H174921 9.266 7.733 3.150 -1.0295 0.8183 -1.7335 39449TIP3 H274922 9.314 7.804 3.275 -0.2230 -1.7936 -0.4816 39450TIP3 OH274923 7.902 5.829 13.437 0.0896 0.0206 -0.1842 39450TIP3 H174924 7.914 5.772 13.361 1.1976 0.5454 -0.4218 39450TIP3 H274925 7.848 5.901 13.406 0.2570 0.0598 -0.3820 39451TIP3 OH274926 10.204 1.494 10.152 0.1566 0.2859 0.3137 39451TIP3 H174927 10.128 1.517 10.205 0.8921 -0.7151 1.8582 39451TIP3 H274928 10.257 1.437 10.208 -0.4723 -3.3685 -2.4253 39452TIP3 OH274929 4.234 7.278 3.568 0.2983 0.3225 0.5168 39452TIP3 H174930 4.168 7.309 3.506 2.2872 0.3417 -1.7632 39452TIP3 H274931 4.194 7.289 3.654 -2.8724 -0.3025 -0.7483 39453TIP3 OH274932 2.984 2.340 12.982 -0.1968 -0.2921 0.2409 39453TIP3 H174933 2.958 2.253 12.950 -0.0344 -0.1565 -0.2705 39453TIP3 H274934 3.059 2.364 12.927 -2.3197 1.6490 -2.0164 39454TIP3 OH274935 10.204 1.291 2.555 -0.0864 0.1152 -0.3759 39454TIP3 H174936 10.260 1.221 2.522 -0.7457 0.3205 -2.0302 39454TIP3 H274937 10.211 1.285 2.650 0.5343 -1.6474 -0.5029 39455TIP3 OH274938 9.910 4.366 10.675 -0.5697 -0.0891 -0.5580 39455TIP3 H174939 9.901 4.430 10.604 -0.4259 -1.4023 -1.7976 39455TIP3 H274940 9.951 4.415 10.746 1.3332 0.7499 -2.1386 39456TIP3 OH274941 11.059 4.648 9.903 -0.2598 -0.2513 0.1601 39456TIP3 H174942 11.060 4.600 9.820 -0.8650 0.4680 -0.2699 39456TIP3 H274943 11.147 4.684 9.911 0.0901 -1.1071 0.3070 39457TIP3 OH274944 7.512 6.654 4.809 0.2594 -0.7168 0.0901 39457TIP3 H174945 7.454 6.589 4.771 -3.1338 0.7864 2.2731 39457TIP3 H274946 7.495 6.734 4.759 1.4350 -0.5036 -0.0149 39458TIP3 OH274947 2.643 1.312 2.551 -0.0316 -0.0042 0.6925 39458TIP3 H174948 2.609 1.232 2.591 -0.1365 -1.4861 -2.1301 39458TIP3 H274949 2.711 1.341 2.611 -0.7378 -1.5745 2.3530 39459TIP3 OH274950 2.317 2.251 4.392 -0.1597 0.1842 -0.0415 39459TIP3 H174951 2.224 2.271 4.382 -0.4917 -0.3592 1.6894 39459TIP3 H274952 2.323 2.204 4.475 1.6388 -0.0134 -0.2403 39460TIP3 OH274953 7.762 2.934 4.977 -0.7726 0.6247 0.3109 39460TIP3 H174954 7.830 2.931 5.044 0.3668 -3.7307 -0.7439 39460TIP3 H274955 7.809 2.956 4.897 -1.3057 1.2756 0.1722 39461TIP3 OH274956 10.531 2.587 2.739 0.3482 -0.1281 0.1735 39461TIP3 H174957 10.598 2.527 2.770 0.8391 1.2894 2.0499 39461TIP3 H274958 10.466 2.589 2.810 -0.7819 -0.1021 -0.8275 39462TIP3 OH274959 0.567 6.307 1.833 -0.1218 0.3987 0.0111 39462TIP3 H174960 0.624 6.344 1.901 0.0519 -0.5919 0.4208 39462TIP3 H274961 0.518 6.238 1.878 -1.4985 1.0664 -0.3911 39463TIP3 OH274962 9.458 5.661 4.911 -0.1390 -0.0584 -0.1697 39463TIP3 H174963 9.392 5.605 4.869 -1.0588 -0.2608 1.4299 39463TIP3 H274964 9.512 5.601 4.962 0.3593 0.2705 -0.3017 39464TIP3 OH274965 6.501 8.098 3.590 -0.1324 -0.1899 0.1478 39464TIP3 H174966 6.526 8.081 3.499 0.0408 -0.2228 0.2016 39464TIP3 H274967 6.405 8.103 3.588 -0.1525 -0.5997 0.0358 39465TIP3 OH274968 8.285 0.047 2.971 -0.3963 0.2270 -0.5607 39465TIP3 H174969 8.324 -0.006 2.902 0.7198 2.0435 -1.4182 39465TIP3 H274970 8.245 0.121 2.924 -2.4979 -0.1440 0.5192 39466TIP3 OH274971 0.245 7.224 2.077 -0.4527 0.2836 -0.2136 39466TIP3 H174972 0.202 7.308 2.094 -2.4279 -0.4725 -1.1739 39466TIP3 H274973 0.309 7.244 2.008 -2.1622 0.7422 -1.7581 39467TIP3 OH274974 4.277 7.735 2.292 -0.1335 0.4376 0.6193 39467TIP3 H174975 4.227 7.800 2.242 1.4875 0.8147 -0.5870 39467TIP3 H274976 4.255 7.754 2.384 -1.6171 1.0416 0.1765 39468TIP3 OH274977 9.417 5.270 3.312 -0.1103 0.0109 0.2212 39468TIP3 H174978 9.485 5.317 3.360 -0.4388 -0.8406 1.5557 39468TIP3 H274979 9.439 5.178 3.323 0.3723 -0.2135 -2.1477 39469TIP3 OH274980 0.247 1.831 9.703 0.0191 0.0657 0.3407 39469TIP3 H174981 0.181 1.858 9.639 0.4111 -0.5297 -0.3329 39469TIP3 H274982 0.219 1.744 9.731 2.1015 -1.6449 -2.3110 39470TIP3 OH274983 8.693 2.278 3.664 -0.2804 0.0136 -0.1723 39470TIP3 H174984 8.746 2.246 3.737 -0.6728 -1.6545 -0.5750 39470TIP3 H274985 8.750 2.269 3.588 -0.5700 -0.1794 -0.3661 39471TIP3 OH274986 7.602 5.908 2.739 -0.1046 -0.7560 0.1451 39471TIP3 H174987 7.687 5.935 2.772 -0.4216 -1.6403 1.7670 39471TIP3 H274988 7.588 5.821 2.776 -1.5186 -0.8224 -0.4765 39472TIP3 OH274989 10.619 6.272 5.005 0.2671 -0.0024 -0.1821 39472TIP3 H174990 10.587 6.182 5.013 0.0327 -0.2663 -3.1047 39472TIP3 H274991 10.714 6.263 5.003 0.3459 0.0772 1.5079 39473TIP3 OH274992 5.569 3.529 10.137 -0.4749 -0.4732 -0.2539 39473TIP3 H174993 5.480 3.498 10.116 -0.6219 0.9015 -1.8727 39473TIP3 H274994 5.599 3.469 10.205 -1.6266 -2.6723 -1.5541 39474TIP3 OH274995 3.885 0.415 4.636 0.6600 0.4804 -0.3947 39474TIP3 H174996 3.948 0.398 4.566 0.5554 -0.1521 -0.3455 39474TIP3 H274997 3.924 0.486 4.687 0.7785 0.8884 -1.0408 39475TIP3 OH274998 0.290 4.873 3.397 -0.5856 -0.1645 0.1139 39475TIP3 H174999 0.282 4.816 3.474 -0.3399 0.9268 0.9814 39475TIP3 H275000 0.366 4.839 3.350 0.1195 -0.0082 1.1071 39476TIP3 OH275001 10.290 4.083 1.418 0.3265 -0.1383 -0.0089 39476TIP3 H175002 10.211 4.032 1.438 1.3400 -2.2658 -1.1073 39476TIP3 H275003 10.262 4.174 1.428 -1.8423 -0.8406 1.1194 39477TIP3 OH275004 5.976 0.576 3.078 -0.1863 0.3564 -0.3761 39477TIP3 H175005 5.927 0.502 3.115 -2.0694 1.3337 -0.7990 39477TIP3 H275006 6.066 0.543 3.070 -0.7402 -1.5159 0.4362 39478TIP3 OH275007 1.502 9.660 11.738 -0.0534 -0.1471 0.1601 39478TIP3 H175008 1.591 9.658 11.703 -0.3002 -0.8641 -0.4549 39478TIP3 H275009 1.446 9.648 11.662 -0.6590 -0.2603 0.6160 39479TIP3 OH275010 0.401 0.935 2.884 0.4071 -0.2570 -0.0532 39479TIP3 H175011 0.389 0.865 2.948 -1.8444 0.3100 0.2464 39479TIP3 H275012 0.495 0.952 2.883 0.9724 -3.0567 0.0719 39480TIP3 OH275013 8.720 8.564 2.488 0.3275 0.3816 0.1583 39480TIP3 H175014 8.651 8.621 2.524 -0.3619 -0.7938 0.7443 39480TIP3 H275015 8.718 8.486 2.543 2.1123 0.2913 0.1462 39481TIP3 OH275016 11.065 7.189 3.838 -0.1572 -0.5164 0.5082 39481TIP3 H175017 11.087 7.168 3.929 1.5377 -1.4127 -0.0866 39481TIP3 H275018 11.130 7.253 3.811 -0.5323 -0.3968 -0.1492 39482TIP3 OH275019 1.088 0.784 1.368 -0.6779 0.0600 -0.2854 39482TIP3 H175020 1.115 0.876 1.364 -0.4008 -0.0342 -0.5810 39482TIP3 H275021 1.063 0.762 1.279 0.3423 -0.4748 -0.4579 39483TIP3 OH275022 9.402 0.761 2.987 0.0554 0.3167 -1.0971 39483TIP3 H175023 9.462 0.695 3.022 -1.9223 -0.4347 1.1214 39483TIP3 H275024 9.450 0.800 2.914 1.8651 -2.5728 -1.6234 39484TIP3 OH275025 9.895 2.275 11.066 -0.6885 0.4709 -0.2056 39484TIP3 H175026 9.982 2.268 11.106 -0.8836 -0.2407 0.1086 39484TIP3 H275027 9.912 2.274 10.972 -0.3761 -0.0707 -0.1493 39485TIP3 OH275028 0.872 9.363 2.217 -0.1817 -0.3426 0.5091 39485TIP3 H175029 0.885 9.445 2.265 -0.3196 0.7262 -1.2158 39485TIP3 H275030 0.815 9.387 2.143 -0.0937 -1.9628 -0.1239 39486TIP3 OH275031 5.800 4.818 3.277 0.6217 -0.5195 -0.2258 39486TIP3 H175032 5.820 4.776 3.360 2.2493 0.9205 0.1491 39486TIP3 H275033 5.844 4.902 3.280 0.3199 -0.2101 -2.3510 39487TIP3 OH275034 11.580 4.166 3.311 0.0891 0.0762 -0.2164 39487TIP3 H175035 11.546 4.251 3.285 -3.2306 -0.8224 0.6867 39487TIP3 H275036 11.579 4.114 3.231 3.0005 1.0068 -0.9775 39488TIP3 OH275037 4.144 0.513 10.224 -0.4442 0.2257 -0.1766 39488TIP3 H175038 4.213 0.574 10.250 0.3536 -0.6606 -0.1893 39488TIP3 H275039 4.179 0.469 10.146 -0.5931 -0.9447 0.3976 39489TIP3 OH275040 4.534 4.133 0.989 -0.1326 -0.3850 0.4914 39489TIP3 H175041 4.460 4.107 1.044 -1.2847 -1.1638 -1.2956 39489TIP3 H275042 4.558 4.053 0.942 1.4249 0.0239 0.5316 39490TIP3 OH275043 8.714 7.584 2.231 0.6787 0.1235 0.3228 39490TIP3 H175044 8.665 7.665 2.233 2.1554 1.0602 0.2402 39490TIP3 H275045 8.795 7.606 2.185 0.1937 -1.9360 -1.6921 39491TIP3 OH275046 2.460 8.184 4.716 0.1104 0.3742 0.2367 39491TIP3 H175047 2.438 8.239 4.791 -2.1687 0.0377 -0.1144 39491TIP3 H275048 2.383 8.129 4.703 0.8453 -0.2671 -1.7583 39492TIP3 OH275049 0.648 1.036 2.875 0.2794 -0.2973 -0.2520 39492TIP3 H175050 0.734 1.062 2.906 -0.0114 0.0642 0.2556 39492TIP3 H275051 0.649 1.057 2.781 0.3037 0.8747 0.0020 39493TIP3 OH275052 0.400 5.368 3.914 -0.1364 -0.1670 -0.0223 39493TIP3 H175053 0.382 5.456 3.880 -0.7930 -0.3556 -0.1841 39493TIP3 H275054 0.493 5.369 3.936 0.3153 -0.0230 -1.8175 39494TIP3 OH275055 3.651 2.833 2.324 0.2438 0.1579 -0.5641 39494TIP3 H175056 3.715 2.768 2.297 0.4439 0.9127 -1.9447 39494TIP3 H275057 3.580 2.781 2.364 2.4186 -0.6000 2.7562 39495TIP3 OH275058 7.170 2.526 2.930 -0.4390 0.2468 -0.0418 39495TIP3 H175059 7.257 2.560 2.954 -0.3221 0.7397 -1.0661 39495TIP3 H275060 7.172 2.522 2.834 -1.2385 -0.6034 -0.0364 39496TIP3 OH275061 11.060 3.280 4.225 -0.0551 0.2751 -0.0572 39496TIP3 H175062 11.008 3.357 4.201 0.5174 0.7481 0.2286 39496TIP3 H275063 11.020 3.248 4.306 0.7948 1.3133 0.7960 39497TIP3 OH275064 10.502 0.653 4.774 0.1491 -0.4259 0.1042 39497TIP3 H175065 10.551 0.571 4.779 2.3213 0.8372 0.9805 39497TIP3 H275066 10.569 0.721 4.767 -1.5855 1.2270 -2.5857 39498TIP3 OH275067 6.607 0.557 11.489 -0.3175 -0.4166 0.1436 39498TIP3 H175068 6.585 0.489 11.426 -0.9175 0.5553 -0.7245 39498TIP3 H275069 6.703 0.560 11.490 -0.2558 0.8955 -2.2568 39499TIP3 OH275070 10.165 1.127 2.185 -0.0303 0.3960 -0.4267 39499TIP3 H175071 10.187 1.212 2.146 -0.7850 0.6122 -0.4048 39499TIP3 H275072 10.071 1.133 2.204 0.6893 1.3396 3.9275 39500TIP3 OH275073 1.667 8.625 12.319 0.8121 0.0474 0.2266 39500TIP3 H175074 1.577 8.632 12.287 0.5136 -0.7300 0.8523 39500TIP3 H275075 1.658 8.591 12.408 1.6973 0.6205 0.5495 39501TIP3 OH275076 11.042 1.508 5.102 -0.2543 0.1664 -0.2364 39501TIP3 H175077 11.136 1.519 5.118 -0.1898 -1.1291 0.4322 39501TIP3 H275078 11.001 1.577 5.154 0.2699 -0.0739 0.5176 39502TIP3 OH275079 0.863 3.616 2.252 -0.3514 0.6978 0.1292 39502TIP3 H175080 0.919 3.648 2.323 0.4513 -0.9737 0.3120 39502TIP3 H275081 0.915 3.548 2.210 -2.9441 -2.5471 1.6896 39503TIP3 OH275082 1.454 4.176 5.518 -0.1428 0.0372 -0.0332 39503TIP3 H175083 1.385 4.118 5.483 -0.4918 1.5196 -1.9406 39503TIP3 H275084 1.528 4.164 5.458 -0.0661 1.2171 -0.1915 39504TIP3 OH275085 0.499 2.164 2.792 -0.5117 -0.2984 0.0137 39504TIP3 H175086 0.525 2.238 2.846 -0.8198 -0.8477 0.9456 39504TIP3 H275087 0.516 2.087 2.846 0.2618 -0.9529 -1.1167 39505TIP3 OH275088 11.028 7.341 4.097 -0.3249 -0.9330 0.5536 39505TIP3 H175089 11.006 7.280 4.168 -1.4002 -2.3334 -0.9028 39505TIP3 H275090 10.943 7.372 4.066 0.1717 0.3518 0.4355 39506TIP3 OH275091 9.253 -0.015 2.008 -0.0643 0.3479 -0.3100 39506TIP3 H175092 9.308 0.061 1.989 -1.1427 0.9982 -0.9527 39506TIP3 H275093 9.183 0.020 2.063 -0.0224 -0.3891 0.2115 39507TIP3 OH275094 7.979 6.851 2.029 0.7003 -0.1962 -0.7008 39507TIP3 H175095 7.961 6.943 2.007 -1.6485 -0.9379 -2.1790 39507TIP3 H275096 7.965 6.847 2.124 -2.3673 0.4200 -1.0131 39508TIP3 OH275097 0.323 11.526 11.423 -0.8342 -0.2791 -0.0929 39508TIP3 H175098 0.377 11.541 11.345 0.4716 0.0372 0.8344 39508TIP3 H275099 0.358 11.445 11.460 -1.3984 -0.3844 0.2123 39509TIP3 OH275100 2.645 5.820 2.047 -0.0715 -0.1450 0.1389 39509TIP3 H175101 2.661 5.737 2.001 -1.1930 -0.4108 0.2096 39509TIP3 H275102 2.605 5.793 2.130 -1.0119 0.4996 -0.0993 39510TIP3 OH275103 8.025 3.300 3.397 0.3459 0.0780 0.5572 39510TIP3 H175104 8.097 3.240 3.385 -1.1786 -1.7446 0.0883 39510TIP3 H275105 7.961 3.276 3.330 -0.4927 1.9907 0.5920 39511TIP3 OH275106 11.454 10.642 3.082 0.2628 -0.3752 -0.2472 39511TIP3 H175107 11.518 10.585 3.124 -0.0707 0.3126 1.2713 39511TIP3 H275108 11.371 10.594 3.087 0.2136 -0.2737 -0.0962 39512TIP3 OH275109 9.815 6.543 1.627 -0.5755 0.1930 0.5837 39512TIP3 H175110 9.751 6.590 1.574 -1.4565 0.0203 1.4611 39512TIP3 H275111 9.853 6.479 1.568 -0.1576 1.2538 -0.3305 39513TIP3 OH275112 4.803 4.388 2.489 0.1991 -0.0950 0.1317 39513TIP3 H175113 4.818 4.346 2.574 -1.4850 0.7533 0.9073 39513TIP3 H275114 4.708 4.401 2.486 0.5087 2.5534 -0.5744 39514TIP3 OH275115 3.258 5.836 2.725 -0.1571 0.0574 0.0242 39514TIP3 H175116 3.269 5.928 2.749 0.3820 -0.0390 0.1636 39514TIP3 H275117 3.228 5.838 2.634 2.2800 0.3301 -0.8475 39515TIP3 OH275118 8.268 1.994 1.247 0.1309 -0.6614 0.3308 39515TIP3 H175119 8.341 2.024 1.301 0.9981 1.6649 -1.9224 39515TIP3 H275120 8.203 2.064 1.254 -0.2374 -0.8885 -0.6447 39516TIP3 OH275121 6.219 10.561 13.309 -0.1857 0.1470 -0.2250 39516TIP3 H175122 6.238 10.653 13.291 -0.0099 0.3926 1.0821 39516TIP3 H275123 6.213 10.556 13.405 -1.7676 -0.8964 -0.3374 39517TIP3 OH275124 10.198 0.923 4.389 0.2407 0.3749 -0.0821 39517TIP3 H175125 10.112 0.949 4.357 0.8348 0.5190 -1.7089 39517TIP3 H275126 10.258 0.985 4.348 1.3136 -1.0962 -0.8482 39518TIP3 OH275127 2.341 5.925 1.870 -0.3378 0.2786 -0.1785 39518TIP3 H175128 2.415 5.928 1.810 0.7629 2.5212 1.1355 39518TIP3 H275129 2.369 5.979 1.945 -2.0500 -1.4596 1.8532 39519TIP3 OH275130 7.800 6.608 0.451 -0.2393 -0.2517 -0.2115 39519TIP3 H175131 7.730 6.557 0.411 0.9200 -0.9189 -1.4950 39519TIP3 H275132 7.879 6.579 0.405 1.2605 -1.2404 2.7372 39520TIP3 OH275133 9.812 5.045 1.139 -0.1331 0.1947 0.1687 39520TIP3 H175134 9.735 5.066 1.192 -0.4617 0.7183 -0.5064 39520TIP3 H275135 9.865 4.989 1.196 -0.3592 0.9369 1.1421 39521TIP3 OH275136 10.611 8.844 3.768 -0.3605 -0.0843 0.6405 39521TIP3 H175137 10.594 8.860 3.675 2.0632 0.4662 0.2137 39521TIP3 H275138 10.601 8.930 3.809 0.6447 0.1145 0.4926 39522TIP3 OH275139 9.349 3.697 4.853 0.9733 -0.0844 -0.1131 39522TIP3 H175140 9.349 3.772 4.911 1.5034 0.7655 -1.1703 39522TIP3 H275141 9.261 3.661 4.859 0.8230 0.4108 0.6722 39523TIP3 OH275142 6.909 3.276 2.018 -0.5671 0.1567 0.5395 39523TIP3 H175143 6.866 3.341 2.074 -0.3199 1.2213 -0.4513 39523TIP3 H275144 6.855 3.198 2.025 -1.1348 0.6122 1.4117 39524TIP3 OH275145 5.647 1.902 0.092 -0.2207 -0.5562 0.4395 39524TIP3 H175146 5.644 1.991 0.058 -1.5519 -0.5121 0.6265 39524TIP3 H275147 5.608 1.908 0.179 1.1420 -1.0600 1.1144 39525TIP3 OH275148 11.216 6.048 2.696 0.0069 0.4071 0.6446 39525TIP3 H175149 11.193 6.124 2.751 0.8405 -0.0679 1.6936 39525TIP3 H275150 11.206 5.973 2.755 1.9454 -0.0250 0.4803 39526TIP3 OH275151 0.202 0.460 1.775 -0.0574 -0.0779 0.3749 39526TIP3 H175152 0.239 0.437 1.861 -0.0116 0.1668 0.4209 39526TIP3 H275153 0.264 0.523 1.739 -0.3174 0.1644 0.3571 39527TIP3 OH275154 1.750 -0.014 1.095 0.2293 0.1780 -0.6327 39527TIP3 H175155 1.806 0.051 1.137 -0.1331 -0.4856 0.9159 39527TIP3 H275156 1.670 -0.015 1.147 0.2011 -1.4529 -0.6448 39528TIP3 OH275157 5.035 2.784 10.053 0.3611 -0.2325 -0.2978 39528TIP3 H175158 5.088 2.849 10.007 0.2161 0.9553 1.1189 39528TIP3 H275159 4.961 2.834 10.087 1.1658 -0.6935 2.3671 39529TIP3 OH275160 1.933 4.274 2.285 0.2909 -0.1794 0.2230 39529TIP3 H175161 1.898 4.351 2.240 -2.4428 -1.3858 0.0907 39529TIP3 H275162 1.997 4.238 2.224 -0.7210 0.2276 -1.1266 39530TIP3 OH275163 2.724 1.823 12.563 0.4113 0.1573 -0.2764 39530TIP3 H175164 2.705 1.741 12.517 0.4953 -0.3227 0.5201 39530TIP3 H275165 2.669 1.888 12.520 -2.3764 -0.9793 1.3082 39531TIP3 OH275166 10.589 5.462 11.892 -0.1379 0.4636 -0.9076 39531TIP3 H175167 10.675 5.456 11.934 -1.7050 -0.8805 2.5022 39531TIP3 H275168 10.588 5.392 11.828 0.3655 -1.4871 1.1058 39532TIP3 OH275169 10.834 0.386 0.269 -0.2311 -0.7571 0.2003 39532TIP3 H175170 10.892 0.365 0.196 0.1321 1.5209 -0.2554 39532TIP3 H275171 10.846 0.314 0.332 0.9117 -1.7638 -1.1190 39533TIP3 OH275172 3.423 5.407 12.839 0.1889 -0.3502 0.0929 39533TIP3 H175173 3.355 5.454 12.886 0.7007 0.7482 -0.2454 39533TIP3 H275174 3.391 5.403 12.749 0.2357 -0.4807 0.0822 39534TIP3 OH275175 8.805 4.989 0.716 -0.0573 -0.0478 -0.5602 39534TIP3 H175176 8.761 4.974 0.632 -0.5531 -0.2794 -0.2596 39534TIP3 H275177 8.789 4.910 0.766 1.0007 -0.2860 -0.5643 39535TIP3 OH275178 6.910 7.686 5.049 -0.4148 -0.0156 -0.4793 39535TIP3 H175179 6.863 7.654 4.972 0.1812 0.3693 -1.0095 39535TIP3 H275180 7.003 7.678 5.025 -0.2178 -0.3108 0.3671 39536TIP3 OH275181 6.057 8.914 2.959 0.0782 -0.6136 -0.1254 39536TIP3 H175182 6.079 8.987 3.017 -0.3619 -0.1195 -0.5736 39536TIP3 H275183 6.062 8.837 3.015 1.8396 -0.4097 0.0643 39537TIP3 OH275184 8.950 3.807 3.848 -0.4946 -0.6360 0.2071 39537TIP3 H175185 8.966 3.822 3.755 -1.9318 -0.0570 0.0259 39537TIP3 H275186 9.022 3.751 3.877 0.6777 0.2219 -0.9583 39538TIP3 OH275187 6.971 8.036 3.287 0.2091 -0.2045 0.1284 39538TIP3 H175188 6.970 8.041 3.383 0.6155 -0.5424 0.1526 39538TIP3 H275189 7.035 8.101 3.260 -0.6958 0.6665 0.0260 39539TIP3 OH275190 10.545 2.066 10.810 0.0642 0.1955 -0.0848 39539TIP3 H175191 10.604 2.141 10.818 0.4504 -0.0180 -0.8872 39539TIP3 H275192 10.467 2.092 10.859 1.4449 -0.1977 2.5554 39540TIP3 OH275193 9.629 9.780 12.318 0.2069 0.9524 -0.3452 39540TIP3 H175194 9.709 9.779 12.266 0.9371 0.8135 0.7500 39540TIP3 H275195 9.624 9.870 12.352 -0.1306 0.9706 -0.4380 39541TIP3 OH275196 7.744 8.304 13.516 0.7041 -0.0243 0.1278 39541TIP3 H175197 7.725 8.346 13.600 -0.5120 -0.8832 0.3251 39541TIP3 H275198 7.822 8.252 13.532 -0.9867 -2.3457 1.6129 39542TIP3 OH275199 8.574 5.384 3.065 0.4281 -0.1532 -0.4890 39542TIP3 H175200 8.529 5.316 3.116 0.0454 -0.0657 -0.7039 39542TIP3 H275201 8.664 5.352 3.057 0.9699 0.6227 1.6782 39543TIP3 OH275202 4.887 1.912 11.570 -0.9244 -0.3716 0.1165 39543TIP3 H175203 4.815 1.876 11.622 0.7919 -1.1720 2.0664 39543TIP3 H275204 4.965 1.894 11.622 0.4034 3.3151 -0.3376 39544TIP3 OH275205 2.712 6.891 9.923 -0.4288 -0.7777 -0.7238 39544TIP3 H175206 2.703 6.948 9.999 0.7312 -0.2000 -0.9981 39544TIP3 H275207 2.675 6.942 9.851 -0.7724 -0.9959 -0.7070 39545TIP3 OH275208 3.157 4.790 3.741 0.3145 -0.5411 -0.0499 39545TIP3 H175209 3.063 4.801 3.724 0.4457 -0.4379 -0.7633 39545TIP3 H275210 3.197 4.868 3.703 0.7197 -0.7354 -0.0261 39546TIP3 OH275211 1.744 5.306 12.546 0.2656 -0.0912 0.2806 39546TIP3 H175212 1.710 5.237 12.603 0.0556 -0.4042 -0.2129 39546TIP3 H275213 1.707 5.387 12.581 -1.7405 -0.4963 -0.7488 39547TIP3 OH275214 1.291 0.488 2.557 -1.0054 0.1393 0.0387 39547TIP3 H175215 1.215 0.518 2.506 0.0792 0.9513 -1.1488 39547TIP3 H275216 1.268 0.399 2.582 -1.7689 -0.1546 -1.5422 39548TIP3 OH275217 10.457 6.717 1.751 0.4201 0.2065 -0.4249 39548TIP3 H175218 10.461 6.625 1.723 0.7063 0.8505 -2.6658 39548TIP3 H275219 10.365 6.731 1.774 0.5688 -0.8877 0.9442 39549TIP3 OH275220 6.647 10.791 3.814 0.5716 0.4486 0.5759 39549TIP3 H175221 6.717 10.727 3.804 -1.8497 -2.5096 1.0210 39549TIP3 H275222 6.674 10.865 3.759 2.8011 -1.6361 -1.3736 39550TIP3 OH275223 3.946 6.191 13.271 0.3745 0.9875 -0.0371 39550TIP3 H175224 3.855 6.221 13.284 0.2922 0.5886 0.2977 39550TIP3 H275225 4.000 6.260 13.310 0.1782 0.5824 0.9669 39551TIP3 OH275226 10.822 9.361 12.095 0.1309 0.2235 0.3086 39551TIP3 H175227 10.836 9.435 12.154 1.8369 -0.1058 0.3607 39551TIP3 H275228 10.877 9.379 12.019 0.8142 -1.1161 0.4463 39552TIP3 OH275229 10.969 4.269 5.385 0.0607 0.0291 -0.2315 39552TIP3 H175230 10.975 4.216 5.464 0.5599 2.2128 1.2892 39552TIP3 H275231 11.040 4.237 5.329 -0.4062 -1.6683 0.0967 39553TIP3 OH275232 1.231 2.865 2.911 0.4244 -0.2288 0.1161 39553TIP3 H175233 1.203 2.787 2.958 0.9935 0.0021 0.8735 39553TIP3 H275234 1.214 2.846 2.819 -1.6589 -0.2991 0.4720 39554TIP3 OH275235 6.962 5.067 4.167 0.1527 0.2066 -0.0017 39554TIP3 H175236 6.986 5.118 4.244 3.7136 0.1155 -0.8856 39554TIP3 H275237 6.987 4.977 4.189 2.0532 0.3160 -1.4674 39555TIP3 OH275238 10.735 4.205 5.234 -0.2574 -0.2112 -0.1317 39555TIP3 H175239 10.810 4.232 5.287 0.1434 -2.2454 0.4304 39555TIP3 H275240 10.665 4.192 5.297 -1.4383 2.5108 -0.7363 39556TIP3 OH275241 7.641 9.579 1.442 -0.2071 0.4876 0.6130 39556TIP3 H175242 7.681 9.662 1.467 1.7322 -0.5836 1.2591 39556TIP3 H275243 7.659 9.571 1.348 0.2014 0.4880 0.6914 39557TIP3 OH275244 8.414 3.997 9.692 0.0863 0.0488 -0.1344 39557TIP3 H175245 8.377 4.007 9.780 -0.1214 1.1958 -0.3275 39557TIP3 H275246 8.491 3.942 9.704 -1.4412 -2.1492 0.3356 39558TIP3 OH275247 3.540 3.971 10.848 0.3844 0.3121 0.1357 39558TIP3 H175248 3.605 3.947 10.783 0.9000 -0.2261 0.8320 39558TIP3 H275249 3.498 4.049 10.812 1.2995 0.5761 -0.4063 39559TIP3 OH275250 0.848 3.983 3.227 -0.2245 0.0244 0.1466 39559TIP3 H175251 0.753 3.972 3.235 0.0129 -0.9385 3.6828 39559TIP3 H275252 0.871 4.044 3.297 1.9984 -1.9270 1.2764 39560TIP3 OH275253 8.543 1.572 9.055 -0.7047 -0.3658 0.0664 39560TIP3 H175254 8.594 1.540 9.130 -0.5894 -1.7846 -0.5882 39560TIP3 H275255 8.607 1.588 8.987 -0.8231 0.8322 0.2203 39561TIP3 OH275256 0.937 4.325 0.778 -0.2820 0.1265 -0.0372 39561TIP3 H175257 0.871 4.274 0.825 -1.2046 -1.0565 -2.4222 39561TIP3 H275258 0.936 4.411 0.821 0.2479 -1.3215 3.1509 39562TIP3 OH275259 6.377 6.788 12.716 0.6862 0.0043 -0.4273 39562TIP3 H175260 6.426 6.818 12.639 0.3638 3.0733 0.4090 39562TIP3 H275261 6.440 6.793 12.788 -0.0122 1.0572 0.1400 39563TIP3 OH275262 11.305 5.199 4.652 -0.0066 0.1277 0.0281 39563TIP3 H175263 11.285 5.196 4.746 0.3797 1.9436 0.2122 39563TIP3 H275264 11.328 5.109 4.629 1.6327 -0.0475 2.0732 39564TIP3 OH275265 10.588 6.747 4.236 -0.1276 -0.2504 -0.0526 39564TIP3 H175266 10.548 6.828 4.204 0.2180 0.5134 1.3805 39564TIP3 H275267 10.547 6.731 4.321 -0.6725 -1.9682 -0.5913 39565TIP3 OH275268 4.766 0.147 3.435 0.9136 -0.0813 0.2066 39565TIP3 H175269 4.711 0.165 3.511 -1.5239 -0.7305 -1.3151 39565TIP3 H275270 4.783 0.233 3.397 -0.3599 0.0164 -0.1678 39566TIP3 OH275271 10.786 3.683 1.242 -0.5651 -0.1545 -0.7215 39566TIP3 H175272 10.705 3.641 1.269 -0.9761 0.9730 -0.1297 39566TIP3 H275273 10.808 3.742 1.315 1.1008 -0.8668 -0.6077 39567TIP3 OH275274 9.367 2.299 2.049 -0.1237 0.4424 -0.1058 39567TIP3 H175275 9.312 2.269 1.977 -0.9663 -1.0683 1.1136 39567TIP3 H275276 9.429 2.228 2.063 0.7477 1.2017 -0.0482 39568TIP3 OH275277 2.918 1.330 4.567 0.3610 0.2061 0.4267 39568TIP3 H175278 2.991 1.296 4.618 -0.8550 -1.8778 0.9303 39568TIP3 H275279 2.927 1.288 4.482 -0.4371 -0.3798 0.6193 39569TIP3 OH275280 10.571 0.383 1.293 0.5593 0.0804 0.5400 39569TIP3 H175281 10.640 0.383 1.360 0.3307 2.2081 0.8529 39569TIP3 H275282 10.600 0.449 1.230 -0.0653 -0.6815 -0.5719 39570TIP3 OH275283 9.823 1.461 13.487 -0.2653 -0.0959 -0.7317 39570TIP3 H175284 9.888 1.418 13.541 -2.1044 -1.1655 0.7709 39570TIP3 H275285 9.848 1.553 13.486 0.5721 -0.2810 0.8518 39571TIP3 OH275286 2.869 7.119 11.307 0.5812 -0.0681 0.6665 39571TIP3 H175287 2.783 7.137 11.270 0.8531 -0.1167 -0.0027 39571TIP3 H275288 2.851 7.086 11.395 -0.0831 -0.1789 0.4932 39572TIP3 OH275289 6.503 3.516 11.750 -0.1378 0.6857 0.6135 39572TIP3 H175290 6.477 3.607 11.763 -0.0790 0.6830 0.7531 39572TIP3 H275291 6.433 3.465 11.789 0.6109 0.6874 2.0393 39573TIP3 OH275292 2.001 2.517 12.063 0.4849 -0.1390 0.0779 39573TIP3 H175293 1.947 2.528 11.985 0.3638 1.3861 0.3314 39573TIP3 H275294 2.017 2.607 12.093 1.4259 -0.6558 1.1889 39574TIP3 OH275295 1.181 10.615 4.347 -0.5849 -0.9743 0.8075 39574TIP3 H175296 1.276 10.630 4.349 -0.6868 -0.1426 0.0942 39574TIP3 H275297 1.154 10.620 4.438 0.2084 -2.3155 1.1429 39575TIP3 OH275298 10.260 4.344 1.435 -0.0282 0.0002 0.5082 39575TIP3 H175299 10.323 4.386 1.494 -0.9455 -0.0398 1.5321 39575TIP3 H275300 10.286 4.375 1.348 -1.5689 4.0534 1.2783 39576TIP3 OH275301 8.626 1.835 4.192 0.3614 -0.1394 -0.0662 39576TIP3 H175302 8.610 1.909 4.251 0.2605 -0.5263 0.3878 39576TIP3 H275303 8.689 1.780 4.238 -1.0756 -1.3797 0.5028 39577TIP3 OH275304 5.331 8.763 5.338 0.2497 -0.7995 -0.0613 39577TIP3 H175305 5.374 8.716 5.267 4.1602 1.9396 0.1477 39577TIP3 H275306 5.294 8.841 5.296 1.2351 0.0638 0.6164 39578TIP3 OH275307 1.144 10.492 2.641 -0.3703 0.4456 -0.0639 39578TIP3 H175308 1.083 10.424 2.667 1.9963 -2.5448 -1.7585 39578TIP3 H275309 1.120 10.514 2.551 -0.6544 1.3378 0.2184 39579TIP3 OH275310 9.687 6.350 2.289 0.3045 0.1125 0.1309 39579TIP3 H175311 9.743 6.379 2.361 -0.9702 -0.0007 1.2043 39579TIP3 H275312 9.714 6.260 2.272 0.3262 -0.0074 0.7712 39580TIP3 OH275313 7.137 5.696 10.117 0.1343 -0.3528 0.3433 39580TIP3 H175314 7.204 5.760 10.090 0.0774 -1.1828 -1.9848 39580TIP3 H275315 7.172 5.658 10.198 1.2011 1.0742 0.5995 39581TIP3 OH275316 2.968 5.418 2.275 -0.2330 0.2508 0.3419 39581TIP3 H175317 2.908 5.382 2.341 -1.7853 -0.0553 -1.1643 39581TIP3 H275318 2.953 5.512 2.277 -3.2321 -0.0127 -2.1444 39582TIP3 OH275319 9.514 6.823 1.590 -0.8631 -0.1242 -0.3703 39582TIP3 H175320 9.529 6.783 1.676 0.9636 -0.3158 -0.7239 39582TIP3 H275321 9.568 6.770 1.530 -1.4816 0.4964 -1.4960 39583TIP3 OH275322 0.014 4.228 4.365 -0.1629 -0.0425 -0.1994 39583TIP3 H175323 0.017 4.301 4.303 -0.5629 -0.1737 -0.3751 39583TIP3 H275324 0.023 4.269 4.451 -1.5740 0.3443 -0.2067 39584TIP3 OH275325 1.261 9.869 2.531 0.3462 0.3457 -0.4137 39584TIP3 H175326 1.172 9.851 2.563 1.1095 1.6835 2.8629 39584TIP3 H275327 1.313 9.794 2.560 0.3940 -0.4297 -2.3178 39585TIP3 OH275328 10.223 4.142 4.280 -0.0232 0.0044 -0.0852 39585TIP3 H175329 10.252 4.226 4.245 0.3394 -0.2219 -0.3283 39585TIP3 H275330 10.174 4.165 4.359 -1.4397 0.5742 -1.0893 39586TIP3 OH275331 2.159 2.586 11.369 -0.2104 -0.3929 -0.3511 39586TIP3 H175332 2.091 2.628 11.422 0.3109 -0.1013 0.0983 39586TIP3 H275333 2.140 2.613 11.279 -0.5527 -0.1238 -0.1993 39587TIP3 OH275334 10.124 6.386 3.049 0.7955 0.0836 0.0997 39587TIP3 H175335 10.085 6.468 3.078 1.8536 0.5492 0.2472 39587TIP3 H275336 10.130 6.395 2.954 -1.8975 -1.1024 -0.2845 39588TIP3 OH275337 9.596 3.671 4.724 -0.7461 0.3072 -0.0284 39588TIP3 H175338 9.518 3.717 4.755 -0.8981 -0.5125 0.8258 39588TIP3 H275339 9.561 3.604 4.665 -0.7040 -0.1954 0.5188 39589TIP3 OH275340 10.488 3.836 1.803 -0.0581 0.6170 -0.4847 39589TIP3 H175341 10.507 3.744 1.789 -1.3445 0.3553 -0.6777 39589TIP3 H275342 10.467 3.842 1.896 0.1006 0.7264 -0.4564 39590TIP3 OH275343 10.382 2.649 2.970 0.1885 0.2546 0.6852 39590TIP3 H175344 10.460 2.691 3.007 1.8872 -0.8067 -1.4290 39590TIP3 H275345 10.375 2.566 3.017 0.0876 0.5045 1.1220 39591TIP3 OH275346 11.323 7.720 4.292 0.5719 0.9789 -0.4363 39591TIP3 H175347 11.374 7.653 4.247 -0.8728 -0.1479 -0.4797 39591TIP3 H275348 11.232 7.695 4.277 0.0107 1.8892 1.1474 39592TIP3 OH275349 10.639 9.006 1.471 0.0049 -0.2411 -0.1950 39592TIP3 H175350 10.686 8.928 1.501 -2.8401 -2.5163 -1.1920 39592TIP3 H275351 10.624 8.990 1.378 -0.9209 1.3941 -0.3630 39593TIP3 OH275352 5.370 7.713 3.859 0.2856 0.2798 0.0986 39593TIP3 H175353 5.395 7.638 3.915 0.7204 1.3436 1.3888 39593TIP3 H275354 5.384 7.682 3.770 1.1159 -0.9613 0.6298 39594TIP3 OH275355 10.744 5.553 5.092 -0.2260 0.1471 -0.1228 39594TIP3 H175356 10.696 5.635 5.092 -1.2644 -0.4372 0.4656 39594TIP3 H275357 10.830 5.575 5.127 0.6045 1.5453 -2.7747 39595TIP3 OH275358 10.093 3.134 1.685 0.3358 -0.2529 -0.5379 39595TIP3 H175359 10.121 3.150 1.776 -0.0521 0.5204 -0.5530 39595TIP3 H275360 10.136 3.052 1.662 -0.9676 -1.4194 0.9521 39596TIP3 OH275361 11.088 2.462 11.519 -0.5225 0.3812 -0.0496 39596TIP3 H175362 11.140 2.533 11.481 1.0589 -0.8225 -0.2424 39596TIP3 H275363 11.146 2.386 11.514 -2.2302 -0.9608 -0.0055 39597TIP3 OH275364 7.211 9.988 2.023 0.2575 -0.5979 0.3791 39597TIP3 H175365 7.185 9.912 2.075 0.6972 -0.5299 0.7029 39597TIP3 H275366 7.291 9.961 1.979 0.3284 -0.3787 0.3699 39598TIP3 OH275367 0.066 2.238 12.443 -0.1146 0.0316 0.8894 39598TIP3 H175368 0.106 2.203 12.363 0.2957 -0.8440 1.4709 39598TIP3 H275369 0.085 2.173 12.510 -0.1565 0.9283 1.7876 39599TIP3 OH275370 4.008 4.996 3.706 0.3933 -0.9049 -0.1464 39599TIP3 H175371 3.936 5.011 3.645 0.6828 -1.0246 -0.5274 39599TIP3 H275372 4.086 4.996 3.650 0.7970 0.2781 0.3826 39600TIP3 OH275373 1.241 0.973 4.056 0.3311 -0.3026 -0.0575 39600TIP3 H175374 1.326 0.991 4.016 1.4207 1.0971 2.6465 39600TIP3 H275375 1.261 0.951 4.147 -2.3096 3.4143 1.6473 39601TIP3 OH275376 0.941 11.140 2.102 -0.1768 -0.2524 -0.0600 39601TIP3 H175377 0.977 11.142 2.190 2.1207 0.1802 -0.9476 39601TIP3 H275378 0.930 11.047 2.082 2.6937 -0.5596 -0.5646 39602TIP3 OH275379 8.397 7.789 9.780 -0.1787 -0.4022 0.3427 39602TIP3 H175380 8.330 7.725 9.756 1.4397 -2.2524 0.4545 39602TIP3 H275381 8.466 7.777 9.714 -0.1234 1.8065 -0.0769 39603TIP3 OH275382 7.445 1.408 2.172 0.5239 0.7126 0.2598 39603TIP3 H175383 7.513 1.440 2.112 1.0907 -0.8159 0.0431 39603TIP3 H275384 7.446 1.313 2.161 -2.3127 0.6725 -0.4165 39604TIP3 OH275385 11.197 9.422 2.005 0.0956 0.0969 0.2160 39604TIP3 H175386 11.107 9.452 1.988 -0.3347 -1.1945 0.1199 39604TIP3 H275387 11.190 9.369 2.083 1.4615 2.9850 2.4939 39605TIP3 OH275388 3.285 10.376 4.385 -0.0733 0.1577 0.3249 39605TIP3 H175389 3.347 10.331 4.327 0.9693 -0.6358 1.9402 39605TIP3 H275390 3.327 10.459 4.405 0.5859 -0.4249 1.5065 39606TIP3 OH275391 10.977 2.307 1.381 0.1540 0.6961 -0.0222 39606TIP3 H175392 11.052 2.365 1.396 -1.1360 2.2833 0.5547 39606TIP3 H275393 10.921 2.355 1.320 0.1610 -1.0240 -1.4801 39607TIP3 OH275394 2.004 9.771 2.784 0.4354 -0.3905 -0.0067 39607TIP3 H175395 1.916 9.808 2.776 -0.6960 -2.2968 2.3593 39607TIP3 H275396 2.019 9.728 2.700 -1.0011 -0.2336 -0.3829 39608TIP3 OH275397 6.675 9.563 3.385 0.4056 0.0421 0.6657 39608TIP3 H175398 6.599 9.610 3.353 1.5247 2.0391 0.7693 39608TIP3 H275399 6.713 9.522 3.307 -0.6346 -0.8179 0.5891 39609TIP3 OH275400 8.465 4.473 2.243 0.4750 0.3835 0.3443 39609TIP3 H175401 8.514 4.456 2.162 2.0891 -0.0314 1.3717 39609TIP3 H275402 8.493 4.403 2.302 -0.0723 1.1592 1.5401 39610TIP3 OH275403 10.314 2.715 2.182 0.3195 0.8538 -0.5670 39610TIP3 H175404 10.263 2.741 2.258 -0.9520 -0.3835 -0.9431 39610TIP3 H275405 10.261 2.648 2.139 1.6709 0.4642 -1.7335 39611TIP3 OH275406 10.659 1.196 4.125 0.4985 0.0334 -0.1635 39611TIP3 H175407 10.689 1.275 4.171 0.4341 -0.0310 -0.0108 39611TIP3 H275408 10.729 1.132 4.138 0.6750 0.1513 -0.5182 39612TIP3 OH275409 7.725 3.272 11.465 -0.8253 0.1759 -0.5144 39612TIP3 H175410 7.779 3.217 11.521 -2.3408 -1.7265 -0.8198 39612TIP3 H275411 7.672 3.323 11.526 -0.9041 -0.2592 -0.2132 39613TIP3 OH275412 8.960 5.224 3.887 -0.1283 0.2285 0.1206 39613TIP3 H175413 8.891 5.288 3.904 -1.0497 -0.7561 0.2325 39613TIP3 H275414 8.944 5.196 3.797 0.0822 -0.0484 0.1682 39614TIP3 OH275415 7.733 9.941 1.000 0.5675 0.0119 0.1043 39614TIP3 H175416 7.657 9.910 0.950 0.0104 1.2029 0.1731 39614TIP3 H275417 7.807 9.933 0.940 0.2619 -0.4819 -0.2096 39615TIP3 OH275418 0.043 9.689 0.592 0.0329 0.4177 0.1731 39615TIP3 H175419 -0.014 9.631 0.643 0.8587 -0.3988 0.1911 39615TIP3 H275420 0.056 9.765 0.648 0.3974 -0.1807 0.9218 39616TIP3 OH275421 10.698 1.320 1.038 0.3195 0.1428 -0.2195 39616TIP3 H175422 10.734 1.327 0.950 1.6343 -1.0864 0.1835 39616TIP3 H275423 10.691 1.226 1.054 0.5497 0.3308 1.1417 39617TIP3 OH275424 1.926 2.962 4.247 0.1427 0.1114 -0.4563 39617TIP3 H175425 2.006 2.936 4.293 0.7130 -0.1095 -1.5449 39617TIP3 H275426 1.957 3.014 4.173 -0.8087 1.0933 -0.1849 39618TIP3 OH275427 3.141 2.133 3.284 0.0442 -0.0500 0.1104 39618TIP3 H175428 3.054 2.096 3.301 0.1130 0.2834 1.3178 39618TIP3 H275429 3.130 2.226 3.304 -0.0921 0.6137 -2.7148 39619TIP3 OH275430 0.583 5.471 4.771 0.4217 -0.3761 -0.2916 39619TIP3 H175431 0.530 5.489 4.848 0.2145 -2.3225 0.0590 39619TIP3 H275432 0.550 5.531 4.705 -1.5873 -0.8698 0.1992 39620TIP3 OH275433 11.261 8.900 2.022 0.0925 0.1003 0.1213 39620TIP3 H175434 11.184 8.910 2.079 1.2282 -0.7989 1.9136 39620TIP3 H275435 11.259 8.809 1.995 0.1316 0.2653 -0.4453 39621TIP3 OH275436 9.452 3.668 3.939 -0.4931 -0.8185 0.0258 39621TIP3 H175437 9.420 3.736 3.998 -0.4223 -1.2714 0.5941 39621TIP3 H275438 9.533 3.636 3.979 0.4635 0.0039 -1.1691 39622TIP3 OH275439 2.217 10.010 1.857 0.1574 0.3651 -0.3657 39622TIP3 H175440 2.290 10.037 1.913 1.0910 -1.1287 -0.8021 39622TIP3 H275441 2.149 10.075 1.873 1.0168 0.9186 1.2294 39623TIP3 OH275442 10.424 10.284 2.395 -0.5387 -0.3080 -0.4981 39623TIP3 H175443 10.452 10.371 2.423 0.8442 -1.1103 0.7466 39623TIP3 H275444 10.494 10.254 2.336 0.0579 -1.3497 0.6851 39624TIP3 OH275445 5.593 9.478 0.495 -1.0987 -0.1157 0.2667 39624TIP3 H175446 5.599 9.401 0.552 -1.2342 -0.8374 -0.6760 39624TIP3 H275447 5.647 9.544 0.538 0.8850 -1.4512 -0.0525 39625TIP3 OH275448 2.745 8.571 1.829 0.1523 0.4113 -0.3960 39625TIP3 H175449 2.710 8.641 1.773 -0.0413 0.5522 -0.1021 39625TIP3 H275450 2.707 8.589 1.916 0.1487 -0.0252 -0.3066 39626TIP3 OH275451 2.885 9.599 1.550 -0.2248 -0.1246 -0.4717 39626TIP3 H175452 2.966 9.624 1.505 0.5987 -1.9285 -0.1122 39626TIP3 H275453 2.902 9.509 1.580 -2.3347 -0.5090 -0.2994 39627TIP3 OH275454 8.679 10.205 2.681 0.8478 -0.0696 0.0053 39627TIP3 H175455 8.648 10.261 2.610 -1.4430 -1.2016 0.0001 39627TIP3 H275456 8.636 10.241 2.759 2.0032 0.1508 0.5531 39628TIP3 OH275457 11.629 8.716 4.578 0.2742 -0.1356 0.2097 39628TIP3 H175458 11.548 8.726 4.628 0.3321 -0.2970 0.3358 39628TIP3 H275459 11.633 8.794 4.523 -0.2966 -0.4338 -0.2713 39629TIP3 OH275460 9.695 6.095 8.844 -0.1580 -0.3773 -0.4934 39629TIP3 H175461 9.628 6.127 8.784 -1.8290 -2.0216 0.4025 39629TIP3 H275462 9.758 6.167 8.849 -1.5235 1.0007 -1.8389 39630TIP3 OH275463 8.501 7.850 3.400 0.5322 0.0522 0.2237 39630TIP3 H175464 8.568 7.861 3.467 1.1901 -0.9432 -0.2269 39630TIP3 H275465 8.545 7.874 3.318 -0.0486 0.5949 0.0662 39631TIP3 OH275466 8.619 4.869 11.424 -0.3520 0.5890 0.0743 39631TIP3 H175467 8.698 4.913 11.454 0.0160 0.8315 -1.1926 39631TIP3 H275468 8.645 4.827 11.341 -1.6697 1.1187 -0.6334 39632TIP3 OH275469 2.995 7.008 3.546 0.5440 -0.0075 -0.4204 39632TIP3 H175470 3.035 6.981 3.464 1.7676 -3.5408 1.1376 39632TIP3 H275471 3.059 6.985 3.613 -2.5293 -2.8858 1.9412 39633TIP3 OH275472 10.014 10.280 4.544 -0.3604 -0.0856 -0.9917 39633TIP3 H175473 10.027 10.374 4.528 1.8140 0.0829 1.0679 39633TIP3 H275474 9.933 10.276 4.595 0.0898 0.8410 -0.1502 39634TIP3 OH275475 2.774 0.680 4.710 -0.6670 -0.2972 -0.0049 39634TIP3 H175476 2.833 0.693 4.635 -0.5088 -0.8543 0.0179 39634TIP3 H275477 2.689 0.660 4.671 -0.3841 -1.4949 -0.0554 39635TIP3 OH275478 8.128 11.264 2.577 0.6028 0.4429 -0.3596 39635TIP3 H175479 8.192 11.326 2.545 0.4848 1.0932 0.6237 39635TIP3 H275480 8.052 11.317 2.600 1.0476 0.1740 1.9454 39636TIP3 OH275481 0.066 1.299 13.506 0.1163 0.0118 -0.2654 39636TIP3 H175482 -0.006 1.277 13.565 0.7854 -2.0184 -0.1485 39636TIP3 H275483 0.118 1.364 13.554 0.7921 -1.7932 1.5385 39637TIP3 OH275484 5.854 5.453 0.520 0.6777 0.3925 -0.3913 39637TIP3 H175485 5.904 5.375 0.541 -0.3760 -0.1448 0.2221 39637TIP3 H275486 5.790 5.424 0.455 1.2669 1.1130 -1.3188 39638TIP3 OH275487 0.905 1.995 3.293 0.3723 -0.5321 0.5763 39638TIP3 H175488 0.853 2.044 3.357 -0.1439 -0.6402 0.2425 39638TIP3 H275489 0.844 1.933 3.254 0.6038 -0.2653 -0.2422 39639TIP3 OH275490 2.760 6.843 11.204 0.4518 0.2253 -0.3121 39639TIP3 H175491 2.731 6.905 11.137 -2.5218 0.5909 1.1441 39639TIP3 H275492 2.734 6.757 11.170 1.5711 0.0925 -0.8649 39640TIP3 OH275493 0.873 6.785 13.500 -0.2704 -0.1412 -0.1097 39640TIP3 H175494 0.963 6.764 13.526 -0.2918 -0.5922 -0.3948 39640TIP3 H275495 0.882 6.834 13.418 -0.2546 0.3525 0.1861 39641TIP3 OH275496 0.409 8.556 4.670 -0.0010 -0.3697 0.2567 39641TIP3 H175497 0.490 8.529 4.628 -0.1897 -1.7190 0.7164 39641TIP3 H275498 0.436 8.597 4.752 0.1989 -1.4583 0.7446 39642TIP3 OH275499 6.249 0.816 3.226 0.1109 -0.9322 -0.4899 39642TIP3 H175500 6.154 0.822 3.219 0.0962 -0.6570 -0.0973 39642TIP3 H275501 6.277 0.905 3.248 0.2335 -1.5205 1.9404 39643TIP3 OH275502 3.746 3.778 0.192 0.7350 -0.1541 0.4565 39643TIP3 H175503 3.668 3.826 0.218 -0.5458 -0.5540 -2.3679 39643TIP3 H275504 3.764 3.805 0.103 1.6064 -2.8160 -0.2892 39644TIP3 OH275505 5.882 0.798 2.218 0.2814 0.2350 -0.4136 39644TIP3 H175506 5.844 0.803 2.131 0.9250 0.9065 -0.6659 39644TIP3 H275507 5.890 0.704 2.236 -0.8191 0.0847 -0.6360 39645TIP3 OH275508 4.711 8.875 13.013 0.1648 0.1420 -0.0062 39645TIP3 H175509 4.802 8.848 13.022 0.3422 0.7927 0.1549 39645TIP3 H275510 4.661 8.793 13.023 0.7740 -0.3968 -1.1864 39646TIP3 OH275511 0.554 0.219 4.448 -0.4425 0.3916 -0.5578 39646TIP3 H175512 0.493 0.251 4.516 -0.9272 0.4608 -1.0206 39646TIP3 H275513 0.505 0.151 4.402 0.7752 -1.4852 0.7769 39647TIP3 OH275514 2.867 7.679 3.972 0.2180 -1.1117 0.4143 39647TIP3 H175515 2.842 7.706 3.884 0.7897 2.1141 1.1384 39647TIP3 H275516 2.786 7.683 4.023 0.4136 0.0364 0.6651 39648TIP3 OH275517 10.977 0.291 12.146 0.0886 0.3458 0.3276 39648TIP3 H175518 10.946 0.322 12.231 -0.2680 1.3534 -0.1526 39648TIP3 H275519 10.900 0.252 12.105 0.9253 -3.0661 1.6784 39649TIP3 OH275520 9.794 3.724 0.871 -0.2901 -0.4011 0.4607 39649TIP3 H175521 9.777 3.817 0.883 -0.9075 -0.5740 0.9173 39649TIP3 H275522 9.865 3.704 0.932 -0.2425 -0.2603 0.4514 39650TIP3 OH275523 1.166 7.178 1.912 -0.3135 0.0444 0.0647 39650TIP3 H175524 1.184 7.164 1.819 0.1515 0.4917 0.0840 39650TIP3 H275525 1.235 7.129 1.957 0.1517 0.7691 0.1545 39651TIP3 OH275526 9.975 7.251 1.624 0.3519 -0.0929 0.2987 39651TIP3 H175527 9.985 7.301 1.705 1.5262 -1.2273 0.8890 39651TIP3 H275528 9.939 7.314 1.562 1.7537 1.5119 1.0181 39652TIP3 OH275529 8.692 9.957 2.554 0.1923 -0.3162 0.0467 39652TIP3 H175530 8.685 10.005 2.637 -1.1798 0.9353 -0.7607 39652TIP3 H275531 8.709 10.025 2.489 1.5645 -1.3195 -0.6996 39653TIP3 OH275532 8.780 0.094 1.482 0.3236 -0.4501 0.2779 39653TIP3 H175533 8.872 0.097 1.509 0.7080 1.3795 -1.0504 39653TIP3 H275534 8.732 0.086 1.564 1.6197 0.2951 1.1515 39654TIP3 OH275535 9.630 1.018 0.956 0.4991 -0.3345 -0.2167 39654TIP3 H175536 9.632 1.110 0.930 0.1140 -0.3033 -0.1374 39654TIP3 H275537 9.711 0.981 0.919 0.4770 -0.0505 -0.5547 39655TIP3 OH275538 9.705 9.154 4.004 0.3435 0.0811 0.3148 39655TIP3 H175539 9.749 9.235 4.029 -0.5343 0.1268 1.8265 39655TIP3 H275540 9.776 9.095 3.978 1.1419 0.7236 0.9956 39656TIP3 OH275541 1.314 7.971 2.073 -0.6374 0.3097 -0.4489 39656TIP3 H175542 1.238 7.920 2.043 -0.5675 -0.4299 0.5940 39656TIP3 H275543 1.388 7.912 2.062 -0.7488 -0.4168 2.1482 39657TIP3 OH275544 6.512 8.184 4.628 -0.1395 0.2576 0.1472 39657TIP3 H175545 6.451 8.152 4.694 0.6342 -2.5739 -0.3968 39657TIP3 H275546 6.466 8.175 4.545 1.2905 -3.2640 -0.4466 39658TIP3 OH275547 1.870 7.881 0.807 -0.5254 0.4162 -0.0880 39658TIP3 H175548 1.791 7.933 0.825 -1.1780 -0.0000 -1.5355 39658TIP3 H275549 1.942 7.943 0.817 -1.1631 1.1944 -0.1548 39659TIP3 OH275550 5.881 5.360 2.843 0.0144 0.1187 -0.1545 39659TIP3 H175551 5.831 5.323 2.916 -2.0256 0.3711 -1.3553 39659TIP3 H275552 5.828 5.434 2.814 1.6420 1.0624 -0.8420 39660TIP3 OH275553 11.170 5.277 3.211 -0.4631 0.1656 1.0051 39660TIP3 H175554 11.248 5.329 3.189 -0.8651 1.5683 2.6926 39660TIP3 H275555 11.179 5.198 3.158 -0.1127 2.1684 -2.2123 39661TIP3 OH275556 0.522 1.581 1.937 0.4439 -0.0042 0.0106 39661TIP3 H175557 0.460 1.531 1.884 0.1565 -0.9464 1.1899 39661TIP3 H275558 0.479 1.590 2.022 1.2647 0.7191 0.3652 39662TIP3 OH275559 0.149 0.799 3.540 0.5662 -0.2416 -0.0568 39662TIP3 H175560 0.089 0.835 3.474 0.2694 0.0551 0.3653 39662TIP3 H275561 0.116 0.711 3.558 -0.0214 0.0766 0.4923 39663TIP3 OH275562 1.498 7.217 3.450 0.5159 0.2496 0.0164 39663TIP3 H175563 1.490 7.126 3.422 0.8657 0.1992 0.0680 39663TIP3 H275564 1.510 7.267 3.369 0.1719 0.2692 -0.0236 39664TIP3 OH275565 4.778 8.620 4.690 -0.5624 -0.3989 -0.0318 39664TIP3 H175566 4.750 8.691 4.632 2.7493 0.7391 -0.4304 39664TIP3 H275567 4.766 8.655 4.778 -1.6321 -0.5242 -0.1053 39665TIP3 OH275568 5.313 1.553 11.378 -0.2978 0.3532 0.2377 39665TIP3 H175569 5.330 1.527 11.469 -1.7783 0.5114 0.5820 39665TIP3 H275570 5.388 1.518 11.329 1.6650 2.1133 1.7880 39666TIP3 OH275571 5.812 4.830 0.163 -0.6191 -0.8106 -0.4868 39666TIP3 H175572 5.742 4.784 0.209 0.5745 -2.2046 0.0138 39666TIP3 H275573 5.891 4.783 0.187 0.4683 0.5443 -1.2772 39667TIP3 OH275574 3.354 10.130 4.621 -0.6359 -0.2397 -0.0465 39667TIP3 H175575 3.296 10.078 4.676 -0.4464 0.4483 0.8281 39667TIP3 H275576 3.351 10.088 4.535 0.3187 -2.3314 0.8807 39668TIP3 OH275577 8.686 3.480 3.875 0.2068 -0.4649 -0.1131 39668TIP3 H175578 8.615 3.531 3.837 0.8276 1.4960 1.1915 39668TIP3 H275579 8.698 3.407 3.815 -0.9274 0.7689 -1.9363 39669TIP3 OH275580 9.942 4.193 2.077 0.2645 0.4444 0.3188 39669TIP3 H175581 10.009 4.142 2.032 -0.2102 -0.2799 0.4157 39669TIP3 H275582 9.920 4.140 2.154 -0.4949 0.6221 0.2274 39670TIP3 OH275583 4.695 4.520 2.047 -0.7917 -0.0660 0.3170 39670TIP3 H175584 4.664 4.577 1.976 -0.9575 -0.4054 0.1110 39670TIP3 H275585 4.617 4.502 2.099 -0.6290 0.3520 0.7112 39671TIP3 OH275586 10.450 5.386 13.383 -0.5917 -0.6458 -0.2902 39671TIP3 H175587 10.527 5.360 13.433 -0.3102 1.6645 0.5902 39671TIP3 H275588 10.482 5.394 13.293 0.0059 -0.5433 -0.0744 39672TIP3 OH275589 9.646 5.648 3.211 -0.7676 0.3098 -0.2312 39672TIP3 H175590 9.649 5.661 3.306 1.3302 0.2907 -0.2565 39672TIP3 H275591 9.646 5.552 3.200 0.2815 0.3050 -0.2522 39673TIP3 OH275592 11.234 7.259 2.852 0.1707 0.3087 0.3687 39673TIP3 H175593 11.208 7.215 2.771 1.5100 -1.0012 0.5932 39673TIP3 H275594 11.197 7.205 2.921 -0.9325 1.4010 0.6633 39674TIP3 OH275595 2.271 4.862 3.122 -0.2070 0.6985 0.2770 39674TIP3 H175596 2.360 4.882 3.150 -0.0804 -0.2783 0.6110 39674TIP3 H275597 2.223 4.944 3.134 0.0510 0.5782 2.6017 39675TIP3 OH275598 4.677 5.971 4.254 -0.3298 -0.6286 -1.0059 39675TIP3 H175599 4.595 6.016 4.271 0.3575 -0.2630 2.1017 39675TIP3 H275600 4.739 6.041 4.231 0.3359 0.0325 2.2006 39676TIP3 OH275601 11.500 8.757 12.127 -0.1320 0.3203 -0.2720 39676TIP3 H175602 11.529 8.666 12.136 1.4169 0.7534 -0.4978 39676TIP3 H275603 11.405 8.753 12.135 0.0193 -1.0916 1.7354 39677TIP3 OH275604 11.483 4.206 3.707 -0.4587 0.0490 -0.1047 39677TIP3 H175605 11.558 4.159 3.670 -1.7730 -1.3006 -1.2330 39677TIP3 H275606 11.493 4.197 3.801 1.0461 0.3572 -0.2021 39678TIP3 OH275607 0.051 0.071 1.961 -0.0144 0.8345 -0.4184 39678TIP3 H175608 -0.039 0.042 1.975 0.2296 0.6534 0.8754 39678TIP3 H275609 0.049 0.113 1.875 -1.0354 -0.3469 -1.0067 39679TIP3 OH275610 3.918 8.368 4.473 0.1545 0.0777 -0.2981 39679TIP3 H175611 3.981 8.407 4.413 1.3879 -1.9902 -0.4458 39679TIP3 H275612 3.949 8.392 4.560 -0.3881 1.2380 -0.4017 39680TIP3 OH275613 10.428 8.199 9.624 0.3287 -0.3093 -0.4211 39680TIP3 H175614 10.434 8.217 9.530 -0.5132 3.0899 0.0604 39680TIP3 H275615 10.336 8.178 9.638 0.0892 0.8889 -0.1370 39681TIP3 OH275616 9.920 6.723 2.771 0.0148 -0.0416 0.1703 39681TIP3 H175617 9.870 6.655 2.814 0.3495 -0.1605 0.3770 39681TIP3 H275618 9.876 6.736 2.687 0.4591 -1.1288 -0.2492 39682TIP3 OH275619 2.393 4.448 2.844 0.0835 -0.5092 -0.5789 39682TIP3 H175620 2.356 4.360 2.843 0.7388 -0.7958 -0.0072 39682TIP3 H275621 2.352 4.492 2.769 -1.8174 -0.6268 0.3432 39683TIP3 OH275622 5.806 6.080 4.561 -0.0967 -0.1351 -0.2444 39683TIP3 H175623 5.894 6.118 4.563 0.0393 -0.4887 0.6565 39683TIP3 H275624 5.748 6.155 4.577 -0.0155 0.2134 -1.4615 39684TIP3 OH275625 4.267 4.623 4.243 -0.2375 0.6707 -0.1455 39684TIP3 H175626 4.324 4.690 4.205 -1.0343 0.1842 -2.3499 39684TIP3 H275627 4.261 4.647 4.336 3.8810 0.4769 0.3825 39685TIP3 OH275628 10.963 6.476 11.486 0.3884 0.0973 -0.2404 39685TIP3 H175629 10.942 6.383 11.476 -0.5044 0.1329 1.0899 39685TIP3 H275630 11.047 6.477 11.532 0.3913 -0.0567 -0.2432 39686TIP3 OH275631 10.765 5.681 3.530 0.7319 0.5380 -0.3233 39686TIP3 H175632 10.775 5.605 3.588 1.3964 0.2753 -0.7588 39686TIP3 H275633 10.751 5.643 3.443 1.5699 0.8949 -0.6294 39687TIP3 OH275634 7.796 9.255 2.392 -0.6235 0.3399 -0.4926 39687TIP3 H175635 7.801 9.348 2.368 -1.1404 0.8057 1.0740 39687TIP3 H275636 7.711 9.227 2.359 -1.4791 1.0637 0.9583 39688TIP3 OH275637 6.632 2.488 0.458 -0.1718 0.7427 0.3106 39688TIP3 H175638 6.701 2.447 0.510 -1.8342 -0.9358 1.3295 39688TIP3 H275639 6.663 2.480 0.367 0.5054 -0.9941 0.6383 39689TIP3 OH275640 5.196 0.223 12.321 -0.1998 0.0108 0.7266 39689TIP3 H175641 5.173 0.215 12.413 1.9854 1.0327 1.4268 39689TIP3 H275642 5.179 0.136 12.284 -2.1298 -0.1180 1.7874 39690TIP3 OH275643 11.311 6.640 13.178 -0.3799 1.0709 0.5345 39690TIP3 H175644 11.295 6.611 13.268 0.2618 2.1595 1.0170 39690TIP3 H275645 11.326 6.734 13.185 1.9192 0.8563 -0.3963 39691TIP3 OH275646 1.474 6.466 5.261 0.3951 -0.1518 0.0268 39691TIP3 H175647 1.519 6.389 5.227 -0.6802 -0.6536 -0.2870 39691TIP3 H275648 1.390 6.467 5.216 -0.9502 -0.6346 2.3550 39692TIP3 OH275649 1.492 7.783 3.984 0.2310 0.4820 -0.3809 39692TIP3 H175650 1.562 7.785 3.918 -0.0208 -0.7971 -0.7186 39692TIP3 H275651 1.536 7.758 4.065 0.2895 0.5103 -0.4034 39693TIP3 OH275652 3.720 7.072 1.076 0.1507 0.6506 0.1920 39693TIP3 H175653 3.806 7.038 1.049 0.0387 -0.2587 0.9562 39693TIP3 H275654 3.677 6.998 1.118 -0.9885 1.1262 -0.1185 39694TIP3 OH275655 4.155 10.278 1.865 -0.6321 -0.1207 -0.0051 39694TIP3 H175656 4.067 10.250 1.889 -0.9514 2.0795 1.7046 39694TIP3 H275657 4.179 10.222 1.791 -3.2061 -1.1758 -0.1323 39695TIP3 OH275658 8.624 9.248 10.660 -0.0680 -0.0180 -0.3729 39695TIP3 H175659 8.715 9.268 10.641 0.5349 -1.8586 0.3974 39695TIP3 H275660 8.594 9.196 10.585 0.0181 -0.7935 0.1204 39696TIP3 OH275661 11.540 3.038 10.708 -0.3041 -0.0668 -0.1550 39696TIP3 H175662 11.615 2.987 10.738 -1.4926 -1.6892 0.1429 39696TIP3 H275663 11.483 3.044 10.784 -1.0634 0.0866 -0.7262 39697TIP3 OH275664 2.610 9.580 3.609 -0.2952 -0.1267 0.0973 39697TIP3 H175665 2.550 9.544 3.675 -0.2768 1.8089 1.2398 39697TIP3 H275666 2.694 9.538 3.629 -0.2059 0.6754 1.5910 39698TIP3 OH275667 10.686 3.118 13.435 -0.5241 0.7414 0.9470 39698TIP3 H175668 10.596 3.116 13.401 -0.2791 -0.6067 0.3394 39698TIP3 H275669 10.676 3.102 13.529 -0.9380 1.0052 0.9530 39699TIP3 OH275670 0.724 5.833 2.862 0.1634 -0.6487 -0.4579 39699TIP3 H175671 0.696 5.751 2.902 1.3952 -0.7436 0.2395 39699TIP3 H275672 0.662 5.898 2.895 0.7634 -0.8343 1.1254 39700TIP3 OH275673 4.065 10.978 3.840 0.2702 -0.2685 0.2752 39700TIP3 H175674 4.128 10.906 3.837 -0.8533 -1.3012 0.8186 39700TIP3 H275675 4.106 11.043 3.897 0.2935 -1.5021 1.7161 39701TIP3 OH275676 4.461 9.821 2.105 -0.0130 -0.5120 0.4557 39701TIP3 H175677 4.547 9.810 2.146 1.2132 -1.5784 -2.1549 39701TIP3 H275678 4.411 9.745 2.133 1.6891 -2.6407 -1.8845 39702TIP3 OH275679 8.279 6.130 1.619 0.4023 -0.5113 0.1186 39702TIP3 H175680 8.345 6.146 1.551 1.3146 1.6447 1.4104 39702TIP3 H275681 8.290 6.203 1.680 -0.2234 -2.4506 2.7054 39703TIP3 OH275682 4.888 8.199 2.729 -0.6109 -0.6486 -0.6617 39703TIP3 H175683 4.972 8.243 2.744 -0.7601 0.0778 -1.8058 39703TIP3 H275684 4.833 8.267 2.691 -1.7751 -1.0795 0.2056 39704TIP3 OH275685 1.181 2.022 0.435 0.1646 0.6774 0.1291 39704TIP3 H175686 1.190 2.111 0.401 0.9476 1.0276 1.1894 39704TIP3 H275687 1.269 1.984 0.430 0.1873 0.5438 1.1628 39705TIP3 OH275688 9.251 2.508 3.746 0.0667 0.1300 0.0889 39705TIP3 H175689 9.159 2.534 3.737 -0.0301 0.9470 2.6563 39705TIP3 H275690 9.251 2.414 3.728 -0.8376 0.5173 -2.2303 39706TIP3 OH275691 7.823 6.481 13.410 -0.3142 0.1753 -0.0792 39706TIP3 H175692 7.770 6.408 13.441 1.9851 -1.2895 0.6984 39706TIP3 H275693 7.913 6.456 13.432 0.8575 1.9304 -2.4231 39707TIP3 OH275694 4.357 2.323 4.643 -0.6114 -0.2726 -0.3987 39707TIP3 H175695 4.318 2.393 4.591 0.0093 0.3109 -0.0984 39707TIP3 H275696 4.313 2.329 4.727 -0.9329 -0.5888 -0.5444 39708TIP3 OH275697 0.917 3.894 0.950 -0.3027 0.1541 -0.2144 39708TIP3 H175698 0.938 3.841 1.027 0.1382 1.9145 0.9306 39708TIP3 H275699 0.884 3.830 0.886 -1.2207 -1.3161 1.6021 39709TIP3 OH275700 2.434 9.674 4.453 0.2478 0.1885 0.0275 39709TIP3 H175701 2.447 9.767 4.474 0.9667 -0.1544 1.2182 39709TIP3 H275702 2.510 9.631 4.491 0.4638 -0.7880 -1.4213 39710TIP3 OH275703 0.097 9.888 2.123 0.6412 -0.2311 -0.3263 39710TIP3 H175704 0.150 9.880 2.043 3.3039 1.3808 1.1302 39710TIP3 H275705 0.025 9.947 2.098 -0.2888 -2.0441 -2.2291 39711TIP3 OH275706 0.206 3.879 3.528 0.2206 -0.5867 0.0309 39711TIP3 H175707 0.143 3.813 3.499 -0.2281 -0.0144 -0.3255 39711TIP3 H275708 0.152 3.955 3.549 0.8169 0.0213 -0.5925 39712TIP3 OH275709 3.887 0.851 3.869 0.3625 0.4737 0.3140 39712TIP3 H175710 3.844 0.770 3.841 0.7760 0.4539 -0.2728 39712TIP3 H275711 3.845 0.920 3.817 -0.6054 0.7637 1.4385 39713TIP3 OH275712 6.641 5.335 1.277 -0.2256 -0.1995 1.1205 39713TIP3 H175713 6.593 5.266 1.233 0.3310 -1.3406 2.2398 39713TIP3 H275714 6.723 5.343 1.228 -1.2081 1.2866 -0.3825 39714TIP3 OH275715 8.508 5.762 2.040 1.0798 0.2280 0.3564 39714TIP3 H175716 8.491 5.762 2.135 -1.4756 1.7584 0.0042 39714TIP3 H275717 8.496 5.853 2.014 -1.7704 -0.6424 -1.9188 39715TIP3 OH275718 2.193 8.625 4.233 -0.1593 0.1427 0.3563 39715TIP3 H175719 2.101 8.602 4.219 -0.3061 0.6328 0.5002 39715TIP3 H275720 2.190 8.694 4.299 0.2275 0.9898 -0.4942 39716TIP3 OH275721 4.188 5.480 4.828 0.0255 -0.1238 -0.8099 39716TIP3 H175722 4.161 5.396 4.790 -0.2889 -1.7213 2.5063 39716TIP3 H275723 4.110 5.511 4.876 0.8104 0.8773 -0.1335 39717TIP3 OH275724 6.728 2.544 0.207 0.0874 0.2520 -0.4370 39717TIP3 H175725 6.789 2.618 0.201 -0.0961 0.4084 -0.3707 39717TIP3 H275726 6.780 2.469 0.178 0.0944 0.5052 -1.0917 39718TIP3 OH275727 6.339 11.128 3.302 -0.1044 -0.2788 -0.0330 39718TIP3 H175728 6.429 11.154 3.323 0.0867 1.9797 -3.0042 39718TIP3 H275729 6.343 11.096 3.212 -2.4030 0.9718 -0.6637 39719TIP3 OH275730 6.409 8.440 9.451 0.2253 0.0816 -0.4457 39719TIP3 H175731 6.389 8.528 9.482 0.2588 -0.2678 0.6137 39719TIP3 H275732 6.474 8.407 9.513 1.8661 0.0925 -2.0832 39720TIP3 OH275733 10.733 8.975 4.769 -0.1868 0.0482 0.4322 39720TIP3 H175734 10.660 9.025 4.807 0.2292 0.5945 0.5148 39720TIP3 H275735 10.750 8.906 4.833 1.4997 1.8363 2.0235 39721TIP3 OH275736 7.159 10.076 3.190 -0.2179 0.1389 0.6694 39721TIP3 H175737 7.093 10.030 3.138 -0.0631 -0.5433 1.0750 39721TIP3 H275738 7.138 10.169 3.178 -0.1716 -0.0045 -0.6247 39722TIP3 OH275739 1.299 7.803 0.278 -0.1739 0.5367 0.3079 39722TIP3 H175740 1.271 7.803 0.186 1.1397 0.5638 -0.1045 39722TIP3 H275741 1.271 7.889 0.311 2.3723 2.0331 -1.0640 39723TIP3 OH275742 7.747 9.757 12.866 0.2695 -0.4578 0.2618 39723TIP3 H175743 7.780 9.833 12.818 -1.0341 0.1723 0.3190 39723TIP3 H275744 7.744 9.687 12.801 0.5855 -0.2027 -0.0314 39724TIP3 OH275745 8.781 5.375 1.095 -0.3960 0.1388 -0.3637 39724TIP3 H175746 8.777 5.280 1.106 -2.1685 -0.2461 -3.1569 39724TIP3 H275747 8.828 5.387 1.012 -1.1699 1.6101 -0.6221 39725TIP3 OH275748 4.747 4.743 3.852 0.6004 -0.3571 -0.2848 39725TIP3 H175749 4.689 4.733 3.928 0.3918 -0.2859 -0.4356 39725TIP3 H275750 4.808 4.813 3.878 0.9946 -0.8350 0.1059 39726TIP3 OH275751 10.492 5.468 3.425 0.5338 0.3366 -0.0364 39726TIP3 H175752 10.530 5.453 3.338 -0.7678 0.8828 -0.7361 39726TIP3 H275753 10.543 5.412 3.483 0.9971 -0.5818 -1.2655 39727TIP3 OH275754 1.404 1.348 10.957 -0.0048 -0.9905 0.3762 39727TIP3 H175755 1.407 1.311 10.869 -0.1246 -0.4248 0.1257 39727TIP3 H275756 1.352 1.286 11.008 0.6118 -1.6515 0.2157 39728TIP3 OH275757 10.477 5.806 2.399 0.3202 0.7613 -0.8636 39728TIP3 H175758 10.526 5.779 2.477 0.5040 1.1648 -0.8363 39728TIP3 H275759 10.386 5.791 2.421 0.2508 2.2233 -0.0113 39729TIP3 OH275760 10.588 11.359 13.450 0.3274 0.1270 -0.3869 39729TIP3 H175761 10.572 11.267 13.427 2.5753 -0.2690 -0.6096 39729TIP3 H275762 10.666 11.383 13.399 0.1984 1.9383 0.2136 39730TIP3 OH275763 0.956 5.699 4.443 0.2485 -0.4164 -0.2925 39730TIP3 H175764 0.871 5.707 4.486 -0.8238 -3.0767 -1.6265 39730TIP3 H275765 0.960 5.607 4.417 1.8927 0.4297 -3.5422 39731TIP3 OH275766 2.250 6.394 3.603 -0.5224 -0.4868 -0.6734 39731TIP3 H175767 2.339 6.376 3.636 -0.1338 1.9683 -0.2092 39731TIP3 H275768 2.264 6.445 3.523 -1.5115 0.2832 -0.3742 39732TIP3 OH275769 7.770 9.675 10.414 0.3097 0.0438 -0.2589 39732TIP3 H175770 7.726 9.591 10.426 -0.6912 0.8865 3.4147 39732TIP3 H275771 7.826 9.684 10.492 -0.3341 3.1001 0.0071 39733TIP3 OH275772 4.576 3.408 0.782 0.6169 0.1659 -0.5032 39733TIP3 H175773 4.588 3.501 0.803 2.0179 0.4765 -2.3676 39733TIP3 H275774 4.620 3.397 0.698 2.7398 -2.7377 0.8173 39734TIP3 OH275775 9.411 1.084 12.788 0.5785 0.2376 -0.4247 39734TIP3 H175776 9.421 1.018 12.720 0.1638 1.0406 -1.2958 39734TIP3 H275777 9.352 1.149 12.750 -0.5481 0.1844 1.1130 39735TIP3 OH275778 1.245 7.440 4.922 -0.3538 -0.2861 -0.2250 39735TIP3 H175779 1.253 7.468 4.831 -1.3470 0.2266 -0.1748 39735TIP3 H275780 1.150 7.437 4.938 -0.2264 1.6306 1.3577 39736TIP3 OH275781 4.485 8.465 4.177 0.8956 0.1444 0.4976 39736TIP3 H175782 4.472 8.536 4.240 1.0272 1.4424 -0.8615 39736TIP3 H275783 4.572 8.481 4.141 1.3493 -1.3309 0.8794 39737TIP3 OH275784 2.474 6.628 1.765 -0.2286 -0.0124 -0.0712 39737TIP3 H175785 2.380 6.644 1.754 -0.4889 -0.5008 1.2606 39737TIP3 H275786 2.489 6.545 1.720 -0.7802 -0.7707 1.1126 39738TIP3 OH275787 4.025 1.004 2.335 -0.7156 -0.7519 -0.4398 39738TIP3 H175788 4.028 1.097 2.357 -1.4190 -0.4471 -1.5469 39738TIP3 H275789 4.031 0.959 2.419 0.7715 0.2589 0.0350 39739TIP3 OH275790 2.895 9.667 10.800 -0.0402 0.3589 -0.3816 39739TIP3 H175791 2.960 9.598 10.791 0.6292 0.9734 -0.4214 39739TIP3 H275792 2.945 9.744 10.827 -0.6850 0.9606 -0.8458 39740TIP3 OH275793 3.797 5.225 4.383 0.0654 -0.3161 0.2368 39740TIP3 H175794 3.885 5.191 4.364 -0.1526 -1.5691 1.2969 39740TIP3 H275795 3.740 5.148 4.379 -0.7919 0.2749 0.6985 39741TIP3 OH275796 9.570 7.592 3.454 0.0338 0.4126 0.1681 39741TIP3 H175797 9.637 7.630 3.512 0.0227 0.2638 0.2781 39741TIP3 H275798 9.510 7.665 3.437 0.1607 0.5165 0.1623 39742TIP3 OH275799 1.862 10.868 3.092 0.1208 0.4470 -0.4089 39742TIP3 H175800 1.780 10.856 3.042 -1.3383 0.2682 1.8925 39742TIP3 H275801 1.876 10.784 3.136 0.5876 1.0357 0.5830 39743TIP3 OH275802 7.702 3.210 2.529 1.0598 -0.0200 0.1707 39743TIP3 H175803 7.683 3.235 2.439 1.5558 2.9343 0.7767 39743TIP3 H275804 7.784 3.161 2.524 2.6665 2.5795 -0.7986 39744TIP3 OH275805 0.577 9.588 4.025 0.0348 0.4007 -0.4844 39744TIP3 H175806 0.660 9.619 3.991 -0.0894 1.6557 0.2913 39744TIP3 H275807 0.554 9.650 4.094 -1.3571 -0.1305 -0.4235 39745TIP3 OH275808 3.874 2.683 1.727 -0.0405 -0.0079 -0.0225 39745TIP3 H175809 3.884 2.600 1.679 -1.2368 -0.9039 1.1924 39745TIP3 H275810 3.954 2.689 1.779 -1.0640 -1.8928 1.9615 39746TIP3 OH275811 7.516 4.852 4.041 -0.3546 0.4917 0.1292 39746TIP3 H175812 7.426 4.834 4.014 -1.3928 3.4893 1.1625 39746TIP3 H275813 7.507 4.894 4.127 2.1900 -0.5779 1.0141 39747TIP3 OH275814 0.472 8.409 11.897 0.2635 0.6312 -0.1118 39747TIP3 H175815 0.383 8.408 11.934 -0.4582 0.2315 -1.7670 39747TIP3 H275816 0.503 8.498 11.912 -0.9501 1.1712 -0.6642 39748TIP3 OH275817 1.786 8.306 3.112 0.2619 -0.4720 0.7772 39748TIP3 H175818 1.773 8.378 3.172 1.0714 -0.2648 0.7169 39748TIP3 H275819 1.784 8.346 3.025 -0.5718 -0.7204 0.6694 39749TIP3 OH275820 4.454 0.005 10.568 0.1809 -0.0705 -0.1605 39749TIP3 H175821 4.466 0.100 10.563 1.6035 -0.1548 0.9873 39749TIP3 H275822 4.440 -0.012 10.661 -2.5115 -0.7665 -0.6254 39750TIP3 OH275823 4.376 8.509 4.594 0.5550 -0.3289 0.4419 39750TIP3 H175824 4.307 8.448 4.619 2.0663 -2.0608 0.6538 39750TIP3 H275825 4.392 8.561 4.673 -0.7434 0.3615 0.2646 39751TIP3 OH275826 7.160 1.722 3.884 0.4036 0.0448 0.1176 39751TIP3 H175827 7.218 1.664 3.835 -0.8412 -0.6736 -0.5584 39751TIP3 H275828 7.144 1.676 3.967 1.3536 0.5946 0.6367 39752TIP3 OH275829 5.503 0.369 0.265 -0.3105 0.1864 -0.0558 39752TIP3 H175830 5.597 0.367 0.280 -0.4389 2.0307 1.3500 39752TIP3 H275831 5.487 0.452 0.220 -1.1821 -0.5467 -1.1635 39753TIP3 OH275832 1.631 0.375 1.682 -0.7767 -0.0959 -0.7232 39753TIP3 H175833 1.726 0.365 1.675 -0.9697 -1.1151 -2.4636 39753TIP3 H275834 1.605 0.415 1.599 -2.1162 -2.0614 -1.3218 39754TIP3 OH275835 6.101 2.344 3.639 -0.1897 -0.1969 -0.1233 39754TIP3 H175836 6.128 2.431 3.610 0.5221 -1.1110 -2.4314 39754TIP3 H275837 6.183 2.296 3.648 -0.6465 -0.9561 0.0113 39755TIP3 OH275838 3.296 9.772 0.839 -0.1714 0.0144 0.0168 39755TIP3 H175839 3.381 9.745 0.805 -0.3621 0.0727 -0.5277 39755TIP3 H275840 3.252 9.810 0.763 -0.4289 0.5908 0.4480 39756TIP3 OH275841 4.247 8.216 0.268 -0.6662 -0.1329 -0.3101 39756TIP3 H175842 4.320 8.274 0.290 0.5046 -1.2948 -0.9868 39756TIP3 H275843 4.273 8.175 0.185 -1.9748 -0.7660 -0.4309 39757TIP3 OH275844 8.796 6.994 11.062 1.0763 -0.7285 1.0574 39757TIP3 H175845 8.801 7.089 11.053 -4.0133 -0.1770 1.1855 39757TIP3 H275846 8.792 6.978 11.156 0.2607 -0.8723 1.0033 39758TIP3 OH275847 3.573 5.709 4.628 0.1667 -0.9693 -0.1894 39758TIP3 H175848 3.528 5.738 4.549 0.9562 1.1170 0.0364 39758TIP3 H275849 3.537 5.623 4.647 -2.7809 0.0155 -0.7397 39759TIP3 OH275850 0.153 4.631 1.633 0.0324 0.6097 -0.0568 39759TIP3 H175851 0.187 4.697 1.693 1.7388 -0.3459 0.1168 39759TIP3 H275852 0.220 4.624 1.565 0.8351 -2.1734 0.8961 39760TIP3 OH275853 3.699 4.839 0.043 -0.0133 -0.5704 -0.2154 39760TIP3 H175854 3.721 4.903 0.110 -0.0488 -0.3061 -0.4556 39760TIP3 H275855 3.604 4.845 0.032 -0.1141 -1.1885 0.2906 39761TIP3 OH275856 2.977 7.941 4.191 -0.6187 -0.1074 -0.2608 39761TIP3 H175857 3.017 7.928 4.105 2.8436 3.0101 0.6096 39761TIP3 H275858 2.901 7.996 4.174 0.5107 1.1869 -1.3587 39762TIP3 OH275859 7.041 3.444 3.546 -0.0996 0.0255 0.3290 39762TIP3 H175860 7.134 3.462 3.558 0.4340 -1.4246 -1.1822 39762TIP3 H275861 7.036 3.404 3.459 -2.5546 2.9555 -1.0347 39763TIP3 OH275862 1.885 5.889 9.667 0.0217 0.6456 0.0328 39763TIP3 H175863 1.792 5.869 9.680 0.2268 -1.9645 -1.8117 39763TIP3 H275864 1.909 5.940 9.745 -3.4721 3.7402 -0.5952 39764TIP3 OH275865 6.493 2.075 11.752 -0.5976 0.4381 -0.4661 39764TIP3 H175866 6.419 2.104 11.804 -1.3657 -0.2781 -1.1224 39764TIP3 H275867 6.555 2.148 11.755 -1.3033 1.0280 0.1304 39765TIP3 OH275868 1.352 4.158 0.074 -0.2043 -0.2554 -0.0463 39765TIP3 H175869 1.365 4.203 0.158 -0.2737 0.9676 -0.6704 39765TIP3 H275870 1.352 4.065 0.097 -0.1714 0.0504 1.3031 39766TIP3 OH275871 11.170 4.644 4.300 0.4059 0.4931 0.0172 39766TIP3 H175872 11.117 4.616 4.225 0.5982 -0.6047 0.2743 39766TIP3 H275873 11.109 4.693 4.355 -0.1138 0.0136 -0.1251 39767TIP3 OH275874 9.544 4.264 2.983 0.2741 0.6043 0.2971 39767TIP3 H175875 9.553 4.198 3.052 -0.0044 0.9988 0.7156 39767TIP3 H275876 9.526 4.213 2.904 3.3943 -0.0831 -0.0973 39768TIP3 OH275877 2.322 7.604 13.085 0.3897 1.0094 -0.1751 39768TIP3 H175878 2.336 7.577 12.994 1.1671 1.7035 -0.2740 39768TIP3 H275879 2.406 7.587 13.128 0.0410 0.7267 0.4099 39769TIP3 OH275880 11.308 7.603 3.753 -0.4563 0.3015 -0.5741 39769TIP3 H175881 11.258 7.627 3.831 -0.1468 -0.5476 -0.0973 39769TIP3 H275882 11.316 7.685 3.704 -0.0248 1.0183 0.6391 39770TIP3 OH275883 4.945 5.309 0.871 -0.1148 0.7010 -0.3952 39770TIP3 H175884 4.912 5.324 0.960 -0.5168 -0.0296 -0.4110 39770TIP3 H275885 4.935 5.214 0.858 2.4597 0.3411 -0.2240 39771TIP3 OH275886 5.314 7.103 3.845 -0.4930 0.1414 0.2182 39771TIP3 H175887 5.235 7.137 3.802 -0.1361 0.5934 -0.0780 39771TIP3 H275888 5.308 7.008 3.832 -1.0968 0.1536 0.3801 39772TIP3 OH275889 3.173 8.170 12.275 -0.2983 -0.4334 0.5424 39772TIP3 H175890 3.202 8.150 12.186 -0.3829 0.0785 0.3934 39772TIP3 H275891 3.235 8.125 12.332 0.3829 0.0915 0.2252 39773TIP3 OH275892 11.205 5.824 13.308 -0.4018 -0.8438 0.4964 39773TIP3 H175893 11.219 5.906 13.355 -0.0779 -0.4940 -0.1868 39773TIP3 H275894 11.291 5.782 13.307 0.0883 0.0963 -1.4883 39774TIP3 OH275895 5.844 5.652 2.520 0.0254 -0.3021 0.1349 39774TIP3 H175896 5.810 5.735 2.486 -0.5640 -0.5550 0.1068 39774TIP3 H275897 5.774 5.589 2.504 -0.9467 -0.1555 3.1559 39775TIP3 OH275898 0.339 3.940 0.425 0.3036 -0.0412 0.1447 39775TIP3 H175899 0.324 3.877 0.354 -0.9954 1.2682 -0.7914 39775TIP3 H275900 0.388 4.011 0.385 1.2807 -0.1787 1.0589 39776TIP3 OH275901 4.793 6.661 10.712 0.2006 -0.1752 -0.4503 39776TIP3 H175902 4.760 6.633 10.796 0.3031 1.9124 0.3537 39776TIP3 H275903 4.882 6.625 10.708 0.0096 -0.7224 0.0816 39777TIP3 OH275904 7.670 7.470 0.400 0.0712 0.0676 -0.3465 39777TIP3 H175905 7.583 7.507 0.385 0.2153 0.8181 0.5590 39777TIP3 H275906 7.665 7.381 0.364 -1.6493 -0.5590 1.2534 39778TIP3 OH275907 3.530 5.694 0.402 -0.0650 0.0001 -0.8071 39778TIP3 H175908 3.592 5.741 0.347 -0.8055 0.6501 -1.1047 39778TIP3 H275909 3.555 5.717 0.492 0.1063 0.2771 -0.9258 39779TIP3 OH275910 1.496 7.879 4.460 -0.2926 -0.6936 0.0898 39779TIP3 H175911 1.415 7.862 4.412 0.4625 -0.8321 -1.1695 39779TIP3 H275912 1.496 7.815 4.531 -0.7607 -1.4093 -0.5507 39780TIP3 OH275913 5.931 8.422 4.512 -0.2583 0.6266 0.9303 39780TIP3 H175914 5.871 8.369 4.564 -1.0104 -0.2073 -0.7029 39780TIP3 H275915 5.876 8.461 4.444 0.9066 0.4190 -0.1793 39781TIP3 OH275916 4.505 10.209 1.222 -0.0122 0.1292 0.3380 39781TIP3 H175917 4.431 10.162 1.183 1.1546 -1.1669 -0.3894 39781TIP3 H275918 4.479 10.225 1.312 -1.7174 0.8966 -0.2462 39782TIP3 OH275919 0.289 9.453 4.407 -0.8334 0.2065 0.4357 39782TIP3 H175920 0.194 9.446 4.398 -0.7127 -0.3607 -0.6020 39782TIP3 H275921 0.310 9.402 4.486 -1.2821 -0.6989 -0.0144 39783TIP3 OH275922 7.199 10.985 3.842 -0.2237 0.3270 -0.5310 39783TIP3 H175923 7.150 10.910 3.808 0.5357 -0.7492 0.6923 39783TIP3 H275924 7.286 10.951 3.860 0.4778 1.7913 -1.0093 39784TIP3 OH275925 1.579 6.808 4.047 -0.4654 -0.1671 -0.0810 39784TIP3 H175926 1.573 6.868 3.973 -0.0574 2.4968 1.8907 39784TIP3 H275927 1.669 6.776 4.045 -0.6028 -0.5196 -1.0037 39785TIP3 OH275928 0.169 11.323 3.336 0.3158 -0.1323 -0.1991 39785TIP3 H175929 0.207 11.239 3.360 0.8925 -0.5206 -2.2833 39785TIP3 H275930 0.075 11.313 3.353 0.5400 -0.7123 0.7871 39786TIP3 OH275931 6.884 4.233 12.865 -0.0679 -0.0060 -0.5669 39786TIP3 H175932 6.943 4.272 12.930 -0.6544 0.1652 -0.1317 39786TIP3 H275933 6.848 4.308 12.818 -1.4542 0.0370 0.4896 39787TIP3 OH275934 5.519 7.119 3.481 -0.4733 0.9084 -0.1133 39787TIP3 H175935 5.497 7.041 3.532 0.7682 0.5487 -0.0905 39787TIP3 H275936 5.449 7.126 3.417 -0.7392 -0.0782 0.0514 39788TIP3 OH275937 4.789 6.131 0.704 0.1898 -0.5555 0.2417 39788TIP3 H175938 4.837 6.186 0.643 -0.0395 0.4259 0.9295 39788TIP3 H275939 4.712 6.182 0.728 0.6651 -0.5795 1.9451 39789TIP3 OH275940 11.201 5.300 4.394 0.0837 -0.2807 -0.4674 39789TIP3 H175941 11.266 5.263 4.455 -0.8385 -0.5488 0.3712 39789TIP3 H275942 11.128 5.238 4.396 -0.5630 0.4577 -0.7360 39790TIP3 OH275943 6.658 11.109 3.329 -0.0921 0.1000 0.3027 39790TIP3 H175944 6.729 11.172 3.318 0.9528 -1.1811 -0.6308 39790TIP3 H275945 6.701 11.024 3.332 -1.1891 -0.5192 4.1516 39791TIP3 OH275946 8.826 1.949 2.503 -0.4556 -0.1701 -0.0568 39791TIP3 H175947 8.763 2.015 2.532 0.0075 0.0487 0.4681 39791TIP3 H275948 8.910 1.979 2.539 0.0766 -0.0836 -1.3190 39792TIP3 OH275949 0.737 1.712 10.218 -0.4137 -0.4117 0.5209 39792TIP3 H175950 0.708 1.635 10.266 0.7570 0.5617 2.9859 39792TIP3 H275951 0.806 1.680 10.161 0.2580 -1.1921 1.7250 39793TIP3 OH275952 10.769 10.379 3.754 0.2020 0.0013 -0.3617 39793TIP3 H175953 10.690 10.374 3.701 -1.5241 -0.6633 2.0860 39793TIP3 H275954 10.785 10.289 3.782 2.0382 0.0732 -1.0186 39794TIP3 OH275955 0.038 9.358 4.464 -0.0573 -0.0705 0.4424 39794TIP3 H175956 0.080 9.284 4.508 1.3295 0.2746 -0.2672 39794TIP3 H275957 -0.046 9.323 4.434 0.2643 -1.1470 0.7493 39795TIP3 OH275958 10.628 6.489 1.503 0.1432 0.0327 0.1453 39795TIP3 H175959 10.704 6.443 1.540 0.0794 0.4567 0.8206 39795TIP3 H275960 10.569 6.502 1.577 0.4608 1.8037 0.1372 39796TIP3 OH275961 0.107 4.633 13.419 -0.6685 -0.4297 -0.3744 39796TIP3 H175962 0.121 4.544 13.454 -2.1873 -0.7935 -0.6147 39796TIP3 H275963 0.174 4.643 13.352 -0.6100 -1.4855 -0.4902 39797TIP3 OH275964 3.833 11.257 2.484 0.2015 -0.4104 -0.2333 39797TIP3 H175965 3.818 11.178 2.536 -3.0313 -0.8773 -1.6423 39797TIP3 H275966 3.826 11.228 2.393 -1.7309 1.4995 -0.7897 39798TIP3 OH275967 10.868 7.967 0.842 -0.1743 0.2431 0.2930 39798TIP3 H175968 10.963 7.974 0.840 -0.1556 0.4592 1.5588 39798TIP3 H275969 10.847 7.915 0.764 1.0444 -0.6143 0.5122 39799TIP3 OH275970 6.441 2.834 2.268 0.6625 -0.2551 0.1227 39799TIP3 H175971 6.365 2.889 2.290 -0.2387 -1.7315 0.8799 39799TIP3 H275972 6.407 2.744 2.273 1.8055 -0.8759 -2.1730 39800TIP3 OH275973 10.436 9.697 4.440 -0.0122 0.6039 -0.1691 39800TIP3 H175974 10.490 9.681 4.517 -0.1635 0.2262 -0.1365 39800TIP3 H275975 10.360 9.639 4.451 0.8037 -0.8037 -1.4493 39801TIP3 OH275976 10.893 2.873 3.894 -0.0426 0.1868 -0.1752 39801TIP3 H175977 10.976 2.844 3.858 1.6128 1.7428 2.0903 39801TIP3 H275978 10.889 2.835 3.982 -0.2944 2.3404 0.8397 39802TIP3 OH275979 10.946 5.107 4.592 0.1087 -0.0131 -0.1514 39802TIP3 H175980 11.018 5.094 4.531 0.5739 -2.5308 0.8107 39802TIP3 H275981 10.872 5.062 4.551 -0.0057 -0.3271 0.3992 39803TIP3 OH275982 2.564 8.388 4.080 0.0339 -0.2958 0.2421 39803TIP3 H175983 2.517 8.313 4.042 0.4643 -1.3344 1.6884 39803TIP3 H275984 2.511 8.464 4.056 -1.4872 -1.2681 0.4001 39804TIP3 OH275985 8.263 2.026 13.172 -0.9771 -0.3420 0.1838 39804TIP3 H175986 8.259 1.961 13.242 -0.7262 0.6096 1.1046 39804TIP3 H275987 8.249 2.110 13.216 -2.3108 0.1636 -1.1050 39805TIP3 OH275988 2.585 4.469 9.032 0.7425 -0.2009 0.4578 39805TIP3 H175989 2.493 4.450 9.011 0.7370 0.0479 0.2547 39805TIP3 H275990 2.614 4.392 9.081 0.1626 0.1254 1.3392 39806TIP3 OH275991 5.525 9.841 3.930 -0.5885 0.1630 -0.1318 39806TIP3 H175992 5.506 9.788 3.853 -0.5883 -1.8981 1.1857 39806TIP3 H275993 5.463 9.913 3.926 -0.0224 0.6144 -2.4517 39807TIP3 OH275994 7.644 4.211 3.998 -0.0275 -0.2138 -0.2347 39807TIP3 H175995 7.678 4.246 3.915 0.5034 -0.5020 -0.1490 39807TIP3 H275996 7.595 4.133 3.973 -0.4943 0.1135 -0.3459 39808TIP3 OH275997 1.745 7.592 5.402 -0.0034 0.8952 -0.1494 39808TIP3 H175998 1.774 7.545 5.324 -2.4237 0.1385 -0.6908 39808TIP3 H275999 1.825 7.606 5.452 1.3508 -0.4208 -1.7787 39809TIP3 OH276000 8.723 4.139 0.081 -0.7802 0.0524 -0.2164 39809TIP3 H176001 8.678 4.092 0.151 -0.6495 2.3429 1.4951 39809TIP3 H276002 8.735 4.227 0.114 1.8990 0.4765 -1.9907 39810TIP3 OH276003 9.506 8.511 1.341 -0.9366 0.6214 -0.5855 39810TIP3 H176004 9.449 8.482 1.412 -0.6751 1.3309 -0.0833 39810TIP3 H276005 9.446 8.539 1.272 -1.1892 0.0101 -0.6218 39811TIP3 OH276006 9.703 2.154 0.605 -1.1582 -0.1578 0.2558 39811TIP3 H176007 9.722 2.218 0.536 -1.3087 0.8621 1.1373 39811TIP3 H276008 9.648 2.088 0.562 1.3728 -1.3320 -1.4556 39812TIP3 OH276009 2.014 8.845 12.146 -0.3163 -0.1721 -0.1285 39812TIP3 H176010 2.084 8.865 12.083 -0.1110 -2.0848 -0.5702 39812TIP3 H276011 2.011 8.921 12.203 -0.3412 1.5719 -2.2865 39813TIP3 OH276012 10.877 8.544 12.877 -0.3586 -0.4266 0.0423 39813TIP3 H176013 10.951 8.604 12.884 -1.0847 0.3736 1.1660 39813TIP3 H276014 10.910 8.461 12.913 -0.1939 0.1249 1.2331 39814TIP3 OH276015 9.792 5.780 2.367 0.0282 0.4344 -0.3406 39814TIP3 H176016 9.754 5.714 2.425 -0.4676 -0.7801 -1.9380 39814TIP3 H276017 9.787 5.862 2.416 0.2066 -0.6167 1.5306 39815TIP3 OH276018 8.836 10.168 4.204 -0.9695 -0.1998 -0.2421 39815TIP3 H176019 8.745 10.194 4.190 -1.0201 -0.0126 0.4115 39815TIP3 H276020 8.832 10.074 4.223 -1.0341 -0.1755 -0.1361 39816TIP3 OH276021 10.030 5.678 3.226 0.1861 -0.5683 -0.0049 39816TIP3 H176022 10.051 5.772 3.220 0.5458 -0.7242 -1.9073 39816TIP3 H276023 10.116 5.635 3.228 0.0556 -0.9171 -1.1534 39817TIP3 OH276024 0.394 8.256 11.337 -0.4649 -0.0089 -0.1202 39817TIP3 H176025 0.465 8.224 11.283 -0.7661 0.8941 -1.0947 39817TIP3 H276026 0.420 8.236 11.427 0.0266 -1.5757 -0.5809 39818TIP3 OH276027 7.575 8.710 1.717 -0.0141 -0.1035 -0.4590 39818TIP3 H176028 7.491 8.708 1.672 0.6186 -1.7583 -1.6574 39818TIP3 H276029 7.640 8.691 1.649 1.4130 1.6497 0.3178 39819TIP3 OH276030 7.681 1.937 0.908 0.3323 -0.2474 0.1501 39819TIP3 H176031 7.659 2.030 0.900 1.0281 -0.1075 -0.1861 39819TIP3 H276032 7.658 1.899 0.823 0.8508 -0.2112 -0.0080 39820TIP3 OH276033 8.342 7.629 13.127 -0.3489 -0.3760 0.3296 39820TIP3 H176034 8.334 7.706 13.071 -0.7951 -0.0979 0.7651 39820TIP3 H276035 8.395 7.567 13.077 1.8428 0.9970 0.8210 39821TIP3 OH276036 1.437 0.524 3.680 -0.4982 -0.4421 0.3457 39821TIP3 H176037 1.364 0.481 3.635 -0.2116 -0.8169 0.2326 39821TIP3 H276038 1.429 0.497 3.771 -0.3789 -0.6539 0.2939 39822TIP3 OH276039 1.846 5.777 13.124 0.0936 0.1396 -0.4362 39822TIP3 H176040 1.831 5.769 13.029 0.5470 1.6986 -0.6706 39822TIP3 H276041 1.764 5.746 13.163 -0.0535 -0.6517 -1.3329 39823TIP3 OH276042 3.452 8.356 1.366 0.4716 -0.2301 -0.1522 39823TIP3 H176043 3.388 8.422 1.391 0.5882 -0.7162 1.5606 39823TIP3 H276044 3.424 8.277 1.412 2.4731 -0.3726 0.9266 39824TIP3 OH276045 11.045 0.073 3.853 -0.3069 -0.2694 1.1068 39824TIP3 H176046 11.094 0.062 3.772 0.7869 0.3457 1.6505 39824TIP3 H276047 11.059 -0.009 3.901 -1.1050 -0.7049 0.6089 39825TIP3 OH276048 2.571 4.627 3.654 -0.2832 -0.0890 -0.1412 39825TIP3 H176049 2.663 4.602 3.644 -0.0098 1.1302 -0.8464 39825TIP3 H276050 2.524 4.544 3.657 0.8352 -0.7311 0.1981 39826TIP3 OH276051 6.061 4.531 3.817 -0.0628 0.7357 -0.4239 39826TIP3 H176052 6.068 4.626 3.825 0.3520 0.6104 1.0244 39826TIP3 H276053 6.053 4.500 3.907 1.0324 -0.6975 -0.7891 39827TIP3 OH276054 8.965 9.077 4.691 -0.5719 -0.4060 -0.4377 39827TIP3 H176055 9.038 9.089 4.752 -0.9013 0.6658 -0.2406 39827TIP3 H276056 8.914 9.005 4.728 0.9373 -1.9055 -1.1355 39828TIP3 OH276057 10.509 7.605 5.112 0.0160 -0.1954 0.0763 39828TIP3 H176058 10.418 7.600 5.081 -0.1101 -0.4020 0.4767 39828TIP3 H276059 10.540 7.691 5.083 -0.4680 0.0810 0.3741 39829TIP3 OH276060 6.408 11.170 1.316 0.1975 -0.2781 -0.1943 39829TIP3 H176061 6.419 11.197 1.407 -1.4410 1.1446 -0.3548 39829TIP3 H276062 6.425 11.250 1.265 -0.6841 -0.5750 -0.9856 39830TIP3 OH276063 5.742 7.843 0.067 -0.4215 -0.0388 0.6619 39830TIP3 H176064 5.702 7.758 0.084 0.2367 -0.8633 -1.6104 39830TIP3 H276065 5.811 7.851 0.134 0.2783 -1.8369 0.2007 39831TIP3 OH276066 10.765 6.385 4.457 -0.2963 0.3913 0.3358 39831TIP3 H176067 10.737 6.451 4.520 0.5340 0.6227 0.4802 39831TIP3 H276068 10.798 6.313 4.511 -0.9742 -0.0499 0.1753 39832TIP3 OH276069 5.586 6.967 0.374 0.6278 -0.5296 0.0379 39832TIP3 H176070 5.641 6.925 0.308 2.0689 0.4786 0.5383 39832TIP3 H276071 5.617 7.057 0.377 -1.4429 0.2436 -0.0240 39833TIP3 OH276072 6.984 7.400 13.529 -0.3336 0.1117 -0.1699 39833TIP3 H176073 6.922 7.415 13.600 -0.1641 -0.7100 0.1652 39833TIP3 H276074 6.937 7.346 13.466 -0.0775 -0.2287 -0.0752 39834TIP3 OH276075 10.848 7.374 2.114 -0.4037 -0.2385 0.0600 39834TIP3 H176076 10.879 7.309 2.051 -2.1921 -1.5569 0.4691 39834TIP3 H276077 10.870 7.338 2.200 -3.1470 -1.3915 0.3891 39835TIP3 OH276078 9.272 2.873 0.040 0.3144 -0.0863 -0.0167 39835TIP3 H176079 9.214 2.860 -0.034 0.5552 2.0845 -0.6587 39835TIP3 H276080 9.215 2.864 0.117 -1.0904 2.5693 -0.6417 39836TIP3 OH276081 2.039 2.890 11.124 -0.2686 0.2019 -0.2091 39836TIP3 H176082 1.991 2.960 11.169 -0.3718 0.9194 -1.3801 39836TIP3 H276083 1.974 2.821 11.109 -0.1908 -0.1155 0.8701 39837TIP3 OH276084 4.424 2.925 2.774 0.0122 0.2426 0.4834 39837TIP3 H176085 4.400 2.833 2.779 -0.2192 0.2515 -0.3324 39837TIP3 H276086 4.507 2.931 2.821 1.0985 -0.7774 -1.2148 39838TIP3 OH276087 1.358 4.184 0.584 -0.3952 0.0399 0.2175 39838TIP3 H176088 1.442 4.217 0.616 -0.6636 0.8378 0.1447 39838TIP3 H276089 1.375 4.093 0.560 0.1551 -0.1754 1.3184 39839TIP3 OH276090 0.491 7.527 4.919 -0.4689 0.3949 -0.3965 39839TIP3 H176091 0.441 7.553 4.996 0.2713 -1.0542 0.6141 39839TIP3 H276092 0.582 7.548 4.942 -0.2101 -0.3196 -0.7421 39840TIP3 OH276093 4.150 5.415 4.450 -0.3507 0.1372 0.4196 39840TIP3 H176094 4.165 5.495 4.400 0.2833 0.0901 0.5256 39840TIP3 H276095 4.203 5.425 4.529 0.9632 -1.0138 -0.2637 39841TIP3 OH276096 1.722 3.350 2.228 -0.2420 -0.1442 0.3559 39841TIP3 H176097 1.713 3.286 2.298 -1.9455 0.3999 0.6614 39841TIP3 H276098 1.652 3.413 2.242 1.4025 1.8826 0.1126 39842TIP3 OH276099 0.544 5.273 0.403 0.2374 -0.4465 -0.4768 39842TIP3 H176100 0.450 5.263 0.389 0.1858 0.2118 -0.6421 39842TIP3 H276101 0.552 5.296 0.495 0.3306 -1.6550 -0.1769 39843TIP3 OH276102 9.019 10.966 4.052 0.1431 -0.6729 0.3993 39843TIP3 H176103 9.015 11.038 3.988 0.9543 -2.6621 -2.0413 39843TIP3 H276104 8.972 11.000 4.129 -1.3856 1.6700 -1.4152 39844TIP3 OH276105 5.024 7.238 9.037 -0.0334 -0.2307 0.6129 39844TIP3 H176106 4.964 7.220 8.966 -1.3256 -0.9423 1.8331 39844TIP3 H276107 5.099 7.282 8.996 -1.3866 0.7128 -0.9385 39845TIP3 OH276108 2.607 4.671 2.651 0.0803 0.6131 -0.9480 39845TIP3 H176109 2.615 4.752 2.701 -1.6822 -0.4619 1.2445 39845TIP3 H276110 2.522 4.636 2.676 0.9246 -2.0922 -1.5411 39846TIP3 OH276111 3.514 11.303 12.900 -0.6969 -0.2435 -0.4047 39846TIP3 H176112 3.441 11.362 12.920 -1.0956 -0.6841 -0.5477 39846TIP3 H276113 3.591 11.347 12.937 -0.4754 1.8129 -3.0307 39847TIP3 OH276114 0.431 4.253 2.270 0.0748 0.5340 -0.3494 39847TIP3 H176115 0.390 4.297 2.194 0.1970 1.1949 -0.0421 39847TIP3 H276116 0.493 4.192 2.231 -1.0988 -0.3865 -0.8210 39848TIP3 OH276117 0.382 2.693 4.394 0.2833 -0.4887 0.0017 39848TIP3 H176118 0.400 2.624 4.459 -0.0093 -0.2828 0.3060 39848TIP3 H276119 0.286 2.694 4.387 0.2804 -0.0402 0.0812 39849TIP3 OH276120 5.840 10.908 3.761 -0.0948 -0.3151 -0.0379 39849TIP3 H176121 5.885 10.912 3.846 -1.2522 -0.4028 0.5939 39849TIP3 H276122 5.897 10.852 3.707 2.9200 3.0897 -0.7863 39850TIP3 OH276123 4.706 9.637 3.814 0.0192 0.2647 0.1933 39850TIP3 H176124 4.698 9.725 3.852 -1.5848 0.9720 -1.6439 39850TIP3 H276125 4.629 9.590 3.846 0.0599 0.0089 -0.0852 39851TIP3 OH276126 8.654 8.989 12.440 -0.1347 0.0993 0.3066 39851TIP3 H176127 8.666 8.947 12.355 -3.2137 -0.7135 0.1411 39851TIP3 H276128 8.629 8.918 12.499 -0.2425 0.9589 1.3305 39852TIP3 OH276129 2.720 6.541 9.516 -0.2588 0.0506 -0.1755 39852TIP3 H176130 2.800 6.535 9.464 0.8657 -2.2329 1.6217 39852TIP3 H276131 2.714 6.456 9.560 -2.9174 0.6861 0.8739 39853TIP3 OH276132 1.376 5.140 0.807 0.4069 0.1190 -0.0556 39853TIP3 H176133 1.465 5.170 0.826 -0.2069 0.3591 2.9242 39853TIP3 H276134 1.327 5.220 0.788 0.7164 0.0188 -1.3549 39854TIP3 OH276135 1.593 7.925 2.514 0.1436 0.0105 0.1430 39854TIP3 H176136 1.659 7.897 2.577 -0.1358 0.4887 0.6584 39854TIP3 H276137 1.630 8.006 2.476 -0.2544 0.4187 0.6170 39855TIP3 OH276138 2.081 7.904 5.200 -0.4193 -0.2969 0.2079 39855TIP3 H176139 2.062 7.896 5.293 0.0932 -0.5423 0.2913 39855TIP3 H276140 2.125 7.823 5.177 -3.2653 -1.6708 -0.9313 39856TIP3 OH276141 11.074 9.088 12.649 0.4854 -0.8174 -0.2840 39856TIP3 H176142 11.018 9.112 12.575 1.9090 2.5529 -0.4594 39856TIP3 H276143 11.025 9.117 12.726 1.3626 0.9647 -0.3562 39857TIP3 OH276144 4.711 0.857 3.243 -0.0123 0.3813 0.0285 39857TIP3 H176145 4.766 0.859 3.165 -0.4682 -0.3911 -0.3304 39857TIP3 H276146 4.679 0.946 3.252 0.0027 0.4704 -0.7050 39858TIP3 OH276147 1.753 9.208 13.018 0.0304 0.1321 0.2796 39858TIP3 H176148 1.691 9.159 12.964 2.6660 -0.2727 -2.6273 39858TIP3 H276149 1.711 9.293 13.032 -1.3056 -0.2162 -1.3529 39859TIP3 OH276150 1.972 6.607 2.973 0.1946 -0.1699 -0.1623 39859TIP3 H176151 1.924 6.627 2.893 -0.1105 1.1782 0.3298 39859TIP3 H276152 1.995 6.692 3.010 1.7379 -0.7704 0.3631 39860TIP3 OH276153 0.285 2.607 1.002 0.2560 -0.5847 -0.2594 39860TIP3 H176154 0.199 2.580 0.970 0.6722 -1.6505 -0.5419 39860TIP3 H276155 0.305 2.687 0.955 -0.7130 -0.1549 0.0413 39861TIP3 OH276156 1.164 10.968 1.669 -0.1147 0.0297 0.2117 39861TIP3 H176157 1.100 11.019 1.719 -1.3494 -1.6290 0.4158 39861TIP3 H276158 1.118 10.946 1.588 0.5957 -0.2557 -0.1159 39862TIP3 OH276159 2.392 0.514 9.758 -0.2143 -0.4053 0.8986 39862TIP3 H176160 2.346 0.430 9.759 -1.4653 0.2606 1.0948 39862TIP3 H276161 2.330 0.575 9.718 1.1840 0.1658 -0.4871 39863TIP3 OH276162 3.027 10.312 11.916 -0.1513 0.2652 -0.3067 39863TIP3 H176163 2.978 10.309 11.834 1.5580 -0.7500 -1.3718 39863TIP3 H276164 3.077 10.393 11.910 -1.0045 0.8508 0.3608 39864TIP3 OH276165 8.040 2.904 4.024 -0.9173 -0.0755 -0.2530 39864TIP3 H176166 8.136 2.904 4.025 -0.8734 -1.9356 0.7691 39864TIP3 H276167 8.016 2.940 3.938 0.7001 -0.0352 -0.7125 39865TIP3 OH276168 4.248 0.675 11.125 0.1978 -0.2454 0.1138 39865TIP3 H176169 4.270 0.582 11.132 -0.5374 -0.3716 0.9119 39865TIP3 H276170 4.245 0.706 11.216 1.2778 0.7660 -0.1770 39866TIP3 OH276171 8.285 7.478 2.127 0.0843 0.0627 -0.0435 39866TIP3 H176172 8.367 7.428 2.130 -0.3026 -0.5586 0.3935 39866TIP3 H276173 8.306 7.560 2.171 0.4419 -0.1419 0.1829 39867TIP3 OH276174 4.577 6.868 4.346 0.0938 -0.1488 -0.2393 39867TIP3 H176175 4.504 6.863 4.284 0.3951 -0.9283 -0.5436 39867TIP3 H276176 4.597 6.961 4.351 -1.0106 0.0894 -0.0438 39868TIP3 OH276177 0.568 10.284 1.234 -0.2514 -0.4249 0.1869 39868TIP3 H176178 0.508 10.302 1.161 2.1144 2.8526 -1.1944 39868TIP3 H276179 0.558 10.360 1.292 0.2718 -1.4046 1.6102 39869TIP3 OH276180 6.862 7.357 4.476 0.1160 0.5416 -0.0701 39869TIP3 H176181 6.914 7.375 4.398 -1.0508 0.4360 -0.8837 39869TIP3 H276182 6.924 7.316 4.537 0.6194 -1.1458 -1.6435 39870TIP3 OH276183 4.892 1.345 3.638 -0.1493 0.1444 0.0721 39870TIP3 H176184 4.920 1.383 3.555 -0.7388 0.3630 -0.0339 39870TIP3 H276185 4.809 1.301 3.618 -1.5891 2.2428 0.9919 39871TIP3 OH276186 11.116 5.535 2.238 -0.4559 0.7843 0.4007 39871TIP3 H176187 11.200 5.538 2.284 0.1972 -0.2199 -0.6747 39871TIP3 H276188 11.138 5.508 2.149 -1.8908 0.8652 -0.0095 39872TIP3 OH276189 10.797 3.098 1.999 -0.2206 0.8276 -0.2260 39872TIP3 H176190 10.705 3.099 2.023 -1.1381 -0.8423 -3.1820 39872TIP3 H276191 10.798 3.125 1.907 2.0939 -0.4029 -0.6437 39873TIP3 OH276192 11.033 8.972 3.654 0.4329 -0.2468 -0.3415 39873TIP3 H176193 11.076 8.978 3.739 -1.4106 -2.4814 0.8566 39873TIP3 H276194 11.062 8.888 3.617 -0.2055 -0.1597 -1.0776 39874TIP3 OH276195 2.075 8.308 5.026 0.0291 -0.4203 0.0507 39874TIP3 H176196 2.009 8.243 5.049 -0.1036 -0.2670 0.1055 39874TIP3 H276197 2.090 8.357 5.107 1.2898 -1.3978 0.4537 39875TIP3 OH276198 1.388 10.626 4.032 -0.5218 0.1394 0.3800 39875TIP3 H176199 1.406 10.606 3.941 -0.9692 0.8012 0.1352 39875TIP3 H276200 1.378 10.541 4.075 0.7442 -0.1895 0.0418 39876TIP3 OH276201 5.321 10.584 3.360 -0.3957 -0.6829 -0.1106 39876TIP3 H176202 5.290 10.607 3.273 0.6771 -2.1373 -0.9188 39876TIP3 H276203 5.399 10.638 3.373 -0.3504 -0.7254 -0.2047 39877TIP3 OH276204 2.952 5.060 3.529 -0.1856 0.1548 0.8240 39877TIP3 H176205 2.991 5.077 3.615 -1.3568 0.6611 1.2645 39877TIP3 H276206 2.902 4.979 3.542 -1.0635 0.6984 0.8554 39878TIP3 OH276207 7.587 2.910 3.821 -0.2447 -0.1218 -0.8338 39878TIP3 H176208 7.678 2.882 3.830 -0.5353 -1.2429 -1.1172 39878TIP3 H276209 7.571 2.964 3.898 0.6713 0.1179 -0.8020 39879TIP3 OH276210 1.756 9.690 11.669 0.1086 1.2314 0.1710 39879TIP3 H176211 1.834 9.724 11.713 -0.7361 0.3404 2.5110 39879TIP3 H276212 1.786 9.610 11.625 0.5596 1.0365 0.8301 39880TIP3 OH276213 11.470 0.776 3.797 -0.4100 -0.1021 0.1308 39880TIP3 H176214 11.437 0.708 3.857 -0.8601 -0.2924 -0.3218 39880TIP3 H276215 11.524 0.729 3.734 -0.6740 -0.0396 -0.1478 39881TIP3 OH276216 8.809 10.186 3.322 -0.2792 0.3337 0.0121 39881TIP3 H176217 8.896 10.146 3.324 -0.4291 -0.0114 2.2911 39881TIP3 H276218 8.749 10.113 3.303 -0.1706 0.3612 -0.4418 39882TIP3 OH276219 2.009 7.214 1.508 -0.1541 0.3115 0.5957 39882TIP3 H176220 2.007 7.292 1.564 0.6109 1.1361 -0.4882 39882TIP3 H276221 1.920 7.179 1.513 0.0776 -0.0985 2.9320 39883TIP3 OH276222 0.853 5.984 0.516 -0.0767 -0.0015 -0.0236 39883TIP3 H176223 0.857 6.079 0.506 -1.6212 0.0144 -0.7707 39883TIP3 H276224 0.771 5.959 0.475 -0.6115 -1.4630 1.8048 39884TIP3 OH276225 2.491 7.453 1.345 0.0805 -0.2122 -0.3933 39884TIP3 H176226 2.469 7.547 1.340 -1.6796 -0.3902 1.9281 39884TIP3 H276227 2.418 7.409 1.301 -1.0744 -0.5608 1.7240 39885TIP3 OH276228 1.317 0.845 4.302 0.1291 -0.0030 0.0866 39885TIP3 H176229 1.237 0.861 4.352 0.6266 0.6993 0.6795 39885TIP3 H276230 1.298 0.767 4.251 -0.9982 0.2575 0.0825 39886TIP3 OH276231 6.278 10.915 2.986 0.4458 -0.1313 0.2175 39886TIP3 H176232 6.350 10.969 3.019 -0.0468 0.9042 -0.3595 39886TIP3 H276233 6.316 10.827 2.979 1.2398 0.1035 1.2516 39887TIP3 OH276234 8.854 7.267 9.506 -0.4574 0.3023 0.0635 39887TIP3 H176235 8.888 7.306 9.426 -0.1653 0.7581 0.4068 39887TIP3 H276236 8.929 7.220 9.544 -0.3074 0.9718 0.6123 39888TIP3 OH276237 11.552 9.494 3.542 -0.0002 -0.3469 -0.2213 39888TIP3 H176238 11.506 9.427 3.591 -0.3939 -0.8585 -1.2737 39888TIP3 H276239 11.592 9.448 3.469 0.1021 0.4970 -0.7105 39889TIP3 OH276240 1.029 0.577 4.643 -0.4984 0.1833 0.1841 39889TIP3 H176241 1.117 0.556 4.612 0.0021 0.1861 1.5683 39889TIP3 H276242 1.005 0.656 4.594 0.8533 1.0128 0.8174 39890TIP3 OH276243 3.687 6.292 13.338 -0.2393 0.5526 -0.8379 39890TIP3 H176244 3.690 6.387 13.332 -0.0717 0.5403 -0.9583 39890TIP3 H276245 3.641 6.274 13.420 0.3850 0.7466 -0.4351 39891TIP3 OH276246 5.920 0.838 3.053 -1.1612 -0.3295 0.1807 39891TIP3 H176247 5.824 0.832 3.055 -1.1240 -1.0378 2.2890 39891TIP3 H276248 5.951 0.748 3.064 -0.2878 0.0713 1.2141 39892TIP3 OH276249 9.898 4.404 2.659 -0.5754 0.1697 -0.3600 39892TIP3 H176250 9.851 4.484 2.679 0.0199 0.9765 -2.0426 39892TIP3 H276251 9.941 4.380 2.741 0.5795 2.5045 -0.2045 39893TIP3 OH276252 3.032 4.322 12.543 0.1409 0.4271 0.0982 39893TIP3 H176253 3.056 4.334 12.451 1.6282 0.0988 0.4121 39893TIP3 H276254 2.981 4.241 12.544 1.5688 -0.5220 -0.2533 39894TIP3 OH276255 2.413 6.644 11.641 -0.3570 0.4908 0.0091 39894TIP3 H176256 2.437 6.684 11.557 0.9548 3.0266 1.4626 39894TIP3 H276257 2.385 6.717 11.695 -3.0645 -1.3107 1.2677 39895TIP3 OH276258 9.597 11.441 1.408 -0.2697 0.1548 -0.1452 39895TIP3 H176259 9.616 11.450 1.501 -2.9324 1.1818 0.3839 39895TIP3 H276260 9.664 11.381 1.375 -0.3378 -1.7149 2.8026 39896TIP3 OH276261 0.798 1.474 1.650 -0.2290 -0.4839 0.3655 39896TIP3 H176262 0.704 1.469 1.636 -0.6201 3.0538 1.0039 39896TIP3 H276263 0.811 1.445 1.740 -0.5401 -1.8303 -0.0011 39897TIP3 OH276264 2.389 5.371 10.365 0.6802 0.0925 -0.4050 39897TIP3 H176265 2.404 5.419 10.446 2.0423 -0.8774 -0.0396 39897TIP3 H276266 2.302 5.399 10.336 -0.1996 -0.1590 1.8190 39898TIP3 OH276267 6.500 5.502 2.574 -0.4532 0.0533 -0.0454 39898TIP3 H176268 6.420 5.450 2.582 0.5187 -1.3928 0.6959 39898TIP3 H276269 6.557 5.449 2.518 0.3836 0.5638 0.3161 39899TIP3 OH276270 11.164 9.896 1.682 -0.0590 0.0878 0.5599 39899TIP3 H176271 11.167 9.847 1.599 0.2328 0.5409 0.2954 39899TIP3 H276272 11.160 9.829 1.750 0.2090 -0.2978 0.1974 39900TIP3 OH276273 10.887 0.134 3.406 0.1212 0.0154 0.4925 39900TIP3 H176274 10.838 0.073 3.350 -1.0979 1.2826 0.1422 39900TIP3 H276275 10.846 0.125 3.492 0.1353 0.1299 0.5106 39901TIP3 OH276276 6.004 0.938 12.584 0.2175 -0.5707 -0.2655 39901TIP3 H176277 5.958 0.937 12.500 0.7755 -0.5813 -0.5829 39901TIP3 H276278 6.052 1.021 12.583 -2.2259 0.9717 1.4398 39902TIP3 OH276279 10.078 0.719 2.440 0.1054 0.1824 -0.0615 39902TIP3 H176280 10.059 0.680 2.525 -2.6444 -1.1121 -1.1669 39902TIP3 H276281 10.145 0.662 2.402 -1.3057 -1.4822 -0.1903 39903TIP3 OH276282 8.740 6.100 13.188 -0.1357 0.6223 0.1661 39903TIP3 H176283 8.786 6.154 13.253 1.2564 -1.3645 0.9167 39903TIP3 H276284 8.785 6.119 13.106 -0.1020 1.1036 0.2903 39904TIP3 OH276285 7.371 8.442 0.547 0.4404 0.8554 0.5045 39904TIP3 H176286 7.290 8.409 0.509 0.3912 -0.8670 1.9391 39904TIP3 H276287 7.349 8.459 0.638 1.7250 0.0932 0.9862 39905TIP3 OH276288 7.910 7.299 13.103 -0.2891 0.6478 -0.2603 39905TIP3 H176289 7.827 7.346 13.092 1.5478 3.8063 -2.4247 39905TIP3 H276290 7.906 7.228 13.039 -1.7048 0.0197 0.4657 39906TIP3 OH276291 8.944 4.792 4.052 0.6080 0.2095 -0.2751 39906TIP3 H176292 8.851 4.799 4.030 0.4064 2.1066 0.9774 39906TIP3 H276293 8.946 4.735 4.130 0.1075 2.4546 1.4932 39907TIP3 OH276294 9.514 8.963 3.618 -0.0786 -0.3938 -0.4048 39907TIP3 H176295 9.544 8.996 3.702 -0.5782 0.3954 -0.5246 39907TIP3 H276296 9.539 8.871 3.618 0.5800 -0.2254 0.2987 39908TIP3 OH276297 2.641 4.046 5.179 -0.0180 -0.1638 0.1490 39908TIP3 H176298 2.702 4.031 5.251 0.9473 2.5244 0.0232 39908TIP3 H276299 2.599 4.130 5.201 -0.9036 -0.1029 -1.6320 39909TIP3 OH276300 2.107 2.543 4.254 -0.4560 0.2929 0.0832 39909TIP3 H176301 2.118 2.486 4.178 3.5126 -0.4975 1.0277 39909TIP3 H276302 2.065 2.488 4.319 1.9430 -1.2548 0.4703 39910TIP3 OH276303 7.208 7.795 2.496 -0.0324 0.9629 -0.6912 39910TIP3 H176304 7.232 7.882 2.527 2.2939 1.0518 -2.4609 39910TIP3 H276305 7.250 7.787 2.410 -0.2264 -1.8558 -0.6426 39911TIP3 OH276306 11.354 11.158 9.286 0.0600 0.3335 0.1402 39911TIP3 H176307 11.380 11.250 9.285 -0.4551 0.5475 2.2115 39911TIP3 H276308 11.435 11.110 9.266 0.8097 1.1784 1.0223 39912TIP3 OH276309 2.287 10.655 4.775 -0.1229 0.5350 0.0932 39912TIP3 H176310 2.266 10.567 4.807 1.0986 -0.1015 -0.7901 39912TIP3 H276311 2.254 10.714 4.843 -0.1407 -0.6434 1.1378 39913TIP3 OH276312 5.571 4.784 3.078 -0.6749 0.7157 0.4898 39913TIP3 H176313 5.590 4.847 3.009 -2.2569 -0.0512 -0.7028 39913TIP3 H276314 5.645 4.792 3.139 1.3370 0.6798 -1.7967 39914TIP3 OH276315 1.911 5.427 10.719 0.2202 0.0020 -0.1260 39914TIP3 H176316 1.993 5.471 10.743 0.0580 0.9869 -1.2477 39914TIP3 H276317 1.931 5.384 10.635 -0.1588 -0.5068 0.0413 39915TIP3 OH276318 10.650 4.431 2.357 -0.7918 0.1345 0.3086 39915TIP3 H176319 10.634 4.397 2.445 -0.6343 -1.7900 -0.3521 39915TIP3 H276320 10.577 4.398 2.304 -0.7488 1.0393 -0.3478 39916TIP3 OH276321 1.577 10.735 11.678 0.1602 0.2547 0.0348 39916TIP3 H176322 1.665 10.696 11.678 0.3178 0.2005 -3.8774 39916TIP3 H276323 1.554 10.742 11.770 3.6755 -1.0536 1.1834 39917TIP3 OH276324 1.938 6.321 4.266 -0.3208 0.3274 -0.9811 39917TIP3 H176325 1.866 6.266 4.233 -0.0327 -1.0287 0.5580 39917TIP3 H276326 1.982 6.267 4.331 1.9158 1.2521 -1.6183 39918TIP3 OH276327 8.181 4.236 0.600 -0.0695 0.3253 0.1090 39918TIP3 H176328 8.103 4.215 0.549 -0.2592 -0.3175 0.6497 39918TIP3 H276329 8.164 4.324 0.635 -0.8847 -0.1015 0.8275 39919TIP3 OH276330 7.991 7.636 4.040 -0.5508 -0.7521 0.6114 39919TIP3 H176331 8.074 7.596 4.066 -0.5481 -1.0319 0.1891 39919TIP3 H276332 8.014 7.695 3.968 -0.7858 -1.2180 0.1461 39920TIP3 OH276333 0.863 4.998 3.572 0.4814 0.0425 -0.3255 39920TIP3 H176334 0.951 5.038 3.572 0.4574 0.5298 4.1361 39920TIP3 H276335 0.879 4.904 3.563 1.5187 0.1218 0.5073 39921TIP3 OH276336 8.114 7.291 3.471 -0.0946 0.6223 -0.2334 39921TIP3 H176337 8.108 7.383 3.500 -1.1387 0.3811 0.3777 39921TIP3 H276338 8.196 7.260 3.508 1.3723 1.8856 -2.2176 39922TIP3 OH276339 0.562 6.331 2.961 0.4732 0.6109 0.5940 39922TIP3 H176340 0.518 6.401 3.009 -3.5478 -0.9472 -0.4588 39922TIP3 H276341 0.540 6.347 2.869 0.3739 -1.4273 0.2212 39923TIP3 OH276342 10.925 3.963 3.106 -0.9245 -0.1959 0.2256 39923TIP3 H176343 10.908 3.960 3.012 -0.5877 0.7922 0.1173 39923TIP3 H276344 10.876 4.039 3.137 0.3882 0.5638 0.5268 39924TIP3 OH276345 3.278 1.433 1.630 -0.7078 -0.3278 0.5195 39924TIP3 H176346 3.255 1.350 1.670 -0.0890 -0.1938 1.1772 39924TIP3 H276347 3.199 1.486 1.637 -0.2876 0.0819 2.6108 39925TIP3 OH276348 8.950 2.932 2.835 -0.3703 0.9398 -0.7377 39925TIP3 H176349 9.018 2.981 2.789 0.8013 1.4365 1.4072 39925TIP3 H276350 8.997 2.881 2.900 -1.9122 -0.2293 -0.4896 39926TIP3 OH276351 4.064 7.615 1.682 -0.5499 -0.2705 -0.3400 39926TIP3 H176352 3.978 7.652 1.660 -0.9901 -1.4496 -0.6762 39926TIP3 H276353 4.075 7.541 1.621 1.1506 0.4489 -0.9772 39927TIP3 OH276354 1.735 10.150 12.497 0.2727 -0.1048 -0.0539 39927TIP3 H176355 1.755 10.181 12.585 -3.2578 0.4136 0.7288 39927TIP3 H276356 1.687 10.068 12.510 -0.0705 -0.1685 -1.4950 39928TIP3 OH276357 9.200 8.474 12.705 -0.1763 0.6189 0.0954 39928TIP3 H176358 9.170 8.384 12.694 -0.0565 0.6426 -0.4065 39928TIP3 H276359 9.291 8.466 12.734 -0.6033 0.5492 1.4974 39929TIP3 OH276360 8.141 5.894 1.569 -0.8243 0.4083 0.2168 39929TIP3 H176361 8.141 5.858 1.658 0.3678 0.5747 0.3015 39929TIP3 H276362 8.140 5.989 1.581 -2.0052 0.4390 0.0171 39930TIP3 OH276363 0.612 8.029 13.163 0.5564 0.3347 -0.9965 39930TIP3 H176364 0.596 7.935 13.166 1.6583 0.1278 -1.3762 39930TIP3 H276365 0.535 8.068 13.206 1.3228 -0.8585 1.6461 39931TIP3 OH276366 2.527 8.196 5.518 -0.6639 0.1380 0.1707 39931TIP3 H176367 2.492 8.239 5.440 -0.7936 1.6167 1.0076 39931TIP3 H276368 2.461 8.213 5.586 0.0744 0.0377 0.9262 39932TIP3 OH276369 5.533 6.518 2.288 -0.2839 0.3411 -0.0243 39932TIP3 H176370 5.492 6.574 2.354 0.3598 1.4603 -0.5402 39932TIP3 H276371 5.615 6.562 2.267 -0.7548 0.3520 -2.0287 39933TIP3 OH276372 8.973 5.802 0.032 -0.1129 -0.3885 0.3578 39933TIP3 H176373 9.014 5.731 -0.017 0.6840 -0.0902 0.5653 39933TIP3 H276374 9.031 5.877 0.018 -0.6782 0.0942 0.5403 39934TIP3 OH276375 6.623 8.388 0.190 -0.5134 -0.1391 0.2005 39934TIP3 H176376 6.560 8.411 0.258 -0.3472 0.7137 0.0728 39934TIP3 H276377 6.626 8.464 0.132 -0.9995 -1.0360 -1.0388 39935TIP3 OH276378 5.685 8.339 3.299 0.5890 0.0766 0.2617 39935TIP3 H176379 5.770 8.380 3.308 1.5936 -1.2868 -2.0472 39935TIP3 H276380 5.702 8.245 3.306 -1.2637 -0.1857 2.9325 39936TIP3 OH276381 0.854 5.441 4.742 -0.4528 0.5843 -0.2161 39936TIP3 H176382 0.763 5.411 4.740 -0.7106 1.3165 0.2301 39936TIP3 H276383 0.848 5.535 4.756 0.3780 0.6322 -0.1369 39937TIP3 OH276384 0.846 5.050 2.691 0.2323 -0.2845 -0.0144 39937TIP3 H176385 0.859 4.970 2.742 0.2558 0.2792 0.8903 39937TIP3 H276386 0.935 5.077 2.668 0.4033 0.6875 1.6242 39938TIP3 OH276387 8.329 2.915 3.226 0.2799 0.0072 -0.3248 39938TIP3 H176388 8.413 2.892 3.265 0.2281 -1.5759 -1.0862 39938TIP3 H276389 8.352 2.952 3.141 0.2436 0.8255 0.0047 39939TIP3 OH276390 3.591 10.347 0.611 0.0227 0.6417 1.0205 39939TIP3 H176391 3.636 10.395 0.680 -0.8495 0.7716 1.5105 39939TIP3 H276392 3.625 10.257 0.619 1.9635 1.2034 -0.1613 39940TIP3 OH276393 11.554 3.732 2.836 0.1861 -0.7268 -0.0840 39940TIP3 H176394 11.611 3.769 2.902 -0.2618 -1.6101 0.8187 39940TIP3 H276395 11.563 3.790 2.760 -0.8885 1.5435 1.4370 39941TIP3 OH276396 4.778 8.741 5.472 0.2040 0.5408 -0.2096 39941TIP3 H176397 4.845 8.790 5.520 -0.4683 -0.2323 1.5831 39941TIP3 H276398 4.774 8.656 5.516 -0.8441 0.0032 -1.2960 39942TIP3 OH276399 7.428 8.799 1.306 0.5019 1.0004 -0.1940 39942TIP3 H176400 7.468 8.868 1.359 -0.2831 0.2382 1.4594 39942TIP3 H276401 7.382 8.846 1.237 0.7168 2.0921 0.3858 39943TIP3 OH276402 1.787 4.041 1.719 0.4967 -0.1384 0.1939 39943TIP3 H176403 1.857 4.052 1.783 0.1291 -0.2126 0.6130 39943TIP3 H276404 1.718 3.996 1.767 0.0796 0.1188 -0.1563 39944TIP3 OH276405 1.297 7.980 3.589 -0.5221 -0.1613 0.2150 39944TIP3 H176406 1.207 7.964 3.562 -0.4626 0.6388 -0.5192 39944TIP3 H276407 1.350 7.952 3.514 -0.2566 0.6992 0.0658 39945TIP3 OH276408 4.927 6.711 2.108 0.1779 0.3767 -0.7097 39945TIP3 H176409 4.850 6.762 2.081 0.9622 1.6353 -0.6128 39945TIP3 H276410 4.910 6.689 2.199 0.0514 0.8607 -0.6160 39946TIP3 OH276411 9.429 7.627 1.729 0.5156 0.1888 0.5877 39946TIP3 H176412 9.364 7.695 1.715 0.2149 -0.4262 -1.4335 39946TIP3 H276413 9.511 7.675 1.743 0.2331 0.9766 -0.3459 39947TIP3 OH276414 9.825 2.575 11.136 -0.1235 -0.5773 0.4393 39947TIP3 H176415 9.863 2.565 11.223 1.1756 0.1840 -0.0233 39947TIP3 H276416 9.851 2.497 11.089 -2.1843 -1.7797 1.1790 39948TIP3 OH276417 4.751 4.056 2.795 0.3920 -0.4083 -0.0963 39948TIP3 H176418 4.658 4.077 2.800 0.4249 0.2643 -1.6224 39948TIP3 H276419 4.782 4.061 2.885 -0.8605 0.2443 0.3192 39949TIP3 OH276420 0.119 1.712 4.258 0.6471 0.5424 -0.1308 39949TIP3 H176421 0.061 1.655 4.307 2.1788 -3.0348 -2.0739 39949TIP3 H276422 0.062 1.757 4.196 -0.4145 -0.5809 -0.0133 39950TIP3 OH276423 6.013 7.589 13.589 0.3012 -0.1666 0.1963 39950TIP3 H176424 5.928 7.566 13.554 0.0938 -1.2395 1.3237 39950TIP3 H276425 6.005 7.681 13.614 -0.8051 -0.4807 1.0587 39951TIP3 OH276426 9.900 10.471 10.911 -0.3569 -0.5429 -0.1563 39951TIP3 H176427 9.886 10.566 10.912 1.3860 -0.2612 0.8227 39951TIP3 H276428 9.838 10.438 10.977 -1.3504 -0.1654 -0.8793 39952TIP3 OH276429 4.329 3.658 11.714 0.7524 0.9569 -0.1848 39952TIP3 H176430 4.386 3.730 11.686 -0.1666 1.5253 -0.6273 39952TIP3 H276431 4.274 3.696 11.782 2.5182 -0.2426 2.0673 39953TIP3 OH276432 1.486 4.178 4.910 0.5561 0.1462 -0.1001 39953TIP3 H176433 1.508 4.096 4.953 -0.0655 0.0854 0.1093 39953TIP3 H276434 1.393 4.169 4.887 0.3663 0.9682 0.3249 39954TIP3 OH276435 1.013 0.959 13.315 -0.0355 0.0955 0.6180 39954TIP3 H176436 1.040 1.018 13.386 2.6211 0.5676 -0.6829 39954TIP3 H276437 1.056 0.994 13.237 -1.5590 -1.3652 -0.9542 39955TIP3 OH276438 2.099 4.424 2.861 -0.3180 0.1634 0.2880 39955TIP3 H176439 2.101 4.408 2.767 1.5760 1.0635 0.1382 39955TIP3 H276440 2.012 4.461 2.877 -0.8887 -0.5585 -0.9849 39956TIP3 OH276441 3.970 11.259 1.637 -0.0794 0.2983 0.3846 39956TIP3 H176442 4.046 11.254 1.695 1.6400 1.0058 -1.6283 39956TIP3 H276443 3.935 11.347 1.651 0.9142 0.8234 -0.2503 39957TIP3 OH276444 4.930 6.407 3.356 0.5065 -0.0565 0.3975 39957TIP3 H176445 4.938 6.484 3.412 -2.0724 0.3839 0.2946 39957TIP3 H276446 4.874 6.435 3.284 0.7219 -1.6310 -0.4442 39958TIP3 OH276447 4.521 8.508 3.227 0.0129 0.1709 0.4420 39958TIP3 H176448 4.543 8.482 3.317 1.3984 -0.3957 -0.0408 39958TIP3 H276449 4.470 8.434 3.193 -0.0428 0.1481 0.5738 39959TIP3 OH276450 11.259 5.326 9.789 -0.2622 -0.0556 0.1146 39959TIP3 H176451 11.256 5.323 9.693 -0.5690 1.3768 0.0585 39959TIP3 H276452 11.167 5.335 9.816 -0.2340 -1.0763 0.5810 39960TIP3 OH276453 7.686 5.184 4.543 0.3767 0.5631 0.5747 39960TIP3 H176454 7.708 5.270 4.580 1.6821 -0.5998 2.7648 39960TIP3 H276455 7.632 5.142 4.610 0.8145 -0.7824 0.1192 39961TIP3 OH276456 9.560 11.536 1.655 -0.5892 0.2057 -0.2034 39961TIP3 H176457 9.547 11.608 1.718 -1.1539 -0.3836 0.3689 39961TIP3 H276458 9.610 11.471 1.704 2.6855 1.4424 -1.6425 39962TIP3 OH276459 8.749 7.345 9.039 -0.1649 -0.1046 0.4374 39962TIP3 H176460 8.683 7.397 9.086 1.6162 2.2887 0.4749 39962TIP3 H276461 8.728 7.357 8.947 0.8836 1.7525 0.3887 39963TIP3 OH276462 10.009 0.735 4.058 0.4125 -0.4091 -0.3663 39963TIP3 H176463 9.961 0.725 4.140 1.4427 -1.2809 0.1550 39963TIP3 H276464 10.006 0.829 4.040 1.1882 -0.0286 1.3104 39964TIP3 OH276465 1.827 11.259 3.698 0.2444 0.4182 -0.5703 39964TIP3 H176466 1.883 11.181 3.703 1.0587 1.0714 1.0480 39964TIP3 H276467 1.799 11.275 3.788 -0.8734 1.3385 -1.0472 39965TIP3 OH276468 9.378 0.107 4.011 0.8064 0.1995 -0.3684 39965TIP3 H176469 9.387 0.138 4.101 1.8476 0.3240 -0.5072 39965TIP3 H276470 9.408 0.016 4.014 0.1504 -0.0229 -0.4531 39966TIP3 OH276471 8.095 6.004 9.505 0.0043 -0.1228 -0.2751 39966TIP3 H176472 8.156 5.943 9.463 1.6476 1.3870 -0.2184 39966TIP3 H276473 8.057 6.052 9.432 0.3117 0.2023 -0.2257 39967TIP3 OH276474 5.583 11.371 13.599 -0.1369 -0.3562 -0.3517 39967TIP3 H176475 5.520 11.438 13.573 1.7117 1.4672 -0.2951 39967TIP3 H276476 5.629 11.349 13.518 0.9634 0.3031 0.0849 39968TIP3 OH276477 8.674 1.794 3.488 0.1417 -0.7621 -0.3298 39968TIP3 H176478 8.594 1.741 3.498 -1.1569 1.4092 1.6905 39968TIP3 H276479 8.659 1.843 3.407 -1.8836 1.5358 1.3040 39969TIP3 OH276480 8.151 7.053 11.082 0.6234 0.3951 -0.3060 39969TIP3 H176481 8.169 7.109 11.007 -0.5583 1.3207 0.0735 39969TIP3 H276482 8.057 7.061 11.096 0.5676 -1.0320 0.2873 39970TIP3 OH276483 1.453 5.276 12.948 -0.1687 -0.2593 0.0464 39970TIP3 H176484 1.499 5.320 13.019 -1.4364 -0.9148 1.3153 39970TIP3 H276485 1.384 5.225 12.991 -2.1821 0.7759 -1.7449 39971TIP3 OH276486 3.856 8.073 3.336 -0.3016 0.5058 -0.0346 39971TIP3 H176487 3.877 8.152 3.385 -0.2890 0.3210 0.2613 39971TIP3 H276488 3.880 8.094 3.246 -0.5631 0.9337 -0.0047 39972TIP3 OH276489 2.463 8.912 1.737 0.4677 -0.3050 0.2294 39972TIP3 H176490 2.371 8.887 1.738 0.5452 -0.5906 0.5530 39972TIP3 H276491 2.489 8.911 1.830 1.3024 -2.1423 0.0260 39973TIP3 OH276492 1.756 2.808 0.168 0.0575 0.2530 -0.6812 39973TIP3 H176493 1.773 2.861 0.246 1.7111 -1.0264 -0.0996 39973TIP3 H276494 1.784 2.863 0.095 -0.9012 1.2223 -0.3490 39974TIP3 OH276495 0.655 1.278 3.159 0.3471 -0.7884 -0.1658 39974TIP3 H176496 0.750 1.282 3.152 0.4708 -0.9856 1.0754 39974TIP3 H276497 0.625 1.368 3.146 0.8039 -0.5339 0.4646 39975TIP3 OH276498 11.120 1.291 1.225 -0.2522 0.6473 0.4322 39975TIP3 H176499 11.095 1.201 1.244 -2.3356 1.0596 -0.0722 39975TIP3 H276500 11.095 1.304 1.133 -1.1738 2.0935 0.8585 39976TIP3 OH276501 2.037 8.410 3.379 0.4656 -0.2604 -0.0037 39976TIP3 H176502 2.047 8.434 3.471 -3.3082 -0.1578 0.5385 39976TIP3 H276503 2.025 8.494 3.334 1.0304 -0.3797 -0.3777 39977TIP3 OH276504 3.585 7.415 3.506 0.6507 0.0075 -0.1770 39977TIP3 H176505 3.657 7.369 3.549 1.0278 0.6674 -0.0940 39977TIP3 H276506 3.622 7.499 3.480 0.4369 -0.3649 -1.8113 39978TIP3 OH276507 6.758 8.927 2.788 0.1560 -0.0569 -0.6782 39978TIP3 H176508 6.685 8.874 2.818 0.8392 -0.6032 0.0661 39978TIP3 H276509 6.733 9.017 2.811 -0.6273 -0.1426 -1.1639 39979TIP3 OH276510 11.588 5.780 4.001 -0.3766 0.4520 0.6183 39979TIP3 H176511 11.586 5.689 3.971 -1.3362 0.4232 0.7359 39979TIP3 H276512 11.674 5.812 3.975 0.3597 -0.7741 1.4382 39980TIP3 OH276513 1.768 10.020 4.485 0.4824 -0.2242 0.3492 39980TIP3 H176514 1.802 9.981 4.566 1.0497 -0.0886 0.1828 39980TIP3 H276515 1.765 10.114 4.503 0.2223 -0.2335 0.3525 39981TIP3 OH276516 7.055 7.824 1.331 0.0147 0.1946 -0.1541 39981TIP3 H176517 7.062 7.770 1.409 -1.5504 -0.8169 -0.6654 39981TIP3 H276518 7.143 7.823 1.293 0.2540 -1.1967 0.3764 39982TIP3 OH276519 2.464 1.297 1.434 0.4134 -0.0574 -0.2925 39982TIP3 H176520 2.422 1.354 1.499 2.1062 -1.0925 1.8465 39982TIP3 H276521 2.535 1.350 1.398 0.7460 -0.1220 0.2440 39983TIP3 OH276522 2.522 8.799 2.523 -0.1804 -0.1624 -0.4550 39983TIP3 H176523 2.464 8.767 2.591 0.2929 -0.5072 -0.2096 39983TIP3 H276524 2.608 8.805 2.565 -0.1329 0.8263 -0.6712 39984TIP3 OH276525 6.586 6.455 2.697 0.0356 -0.0833 0.2808 39984TIP3 H176526 6.680 6.473 2.709 0.8365 -2.1788 -2.0095 39984TIP3 H276527 6.580 6.359 2.696 -2.1094 0.0131 0.0793 39985TIP3 OH276528 0.085 2.860 0.082 -0.6274 0.4858 0.2625 39985TIP3 H176529 0.042 2.780 0.111 -0.1263 0.1213 0.0241 39985TIP3 H276530 0.080 2.857 -0.013 -1.6459 1.3325 0.2764 39986TIP3 OH276531 6.011 8.937 2.662 -0.2284 -0.1410 0.0023 39986TIP3 H176532 6.081 8.893 2.613 -0.7006 1.4680 -2.2701 39986TIP3 H276533 6.020 8.904 2.751 2.3997 -1.2051 -0.5634 39987TIP3 OH276534 11.297 11.441 13.185 0.5644 -0.5583 0.7155 39987TIP3 H176535 11.315 11.497 13.110 0.0488 -0.6290 0.5314 39987TIP3 H276536 11.274 11.356 13.147 0.5785 -0.6748 0.9623 39988TIP3 OH276537 0.052 8.269 12.909 -0.0179 -0.0870 0.0613 39988TIP3 H176538 0.119 8.203 12.894 -0.5153 -0.6407 0.2547 39988TIP3 H276539 0.063 8.331 12.837 -1.7164 -2.1613 -2.1573 39989TIP3 OH276540 3.829 7.031 3.614 -0.2619 -0.1711 -0.4030 39989TIP3 H176541 3.759 7.085 3.651 -1.1890 -0.2683 -1.9151 39989TIP3 H276542 3.901 7.038 3.676 -1.3750 0.4974 0.8457 39990TIP3 OH276543 10.926 6.941 3.053 0.2111 0.2570 -0.3856 39990TIP3 H176544 10.837 6.906 3.057 0.0141 0.8039 0.2483 39990TIP3 H276545 10.924 7.002 2.979 0.3237 -0.4324 -0.9629 39991TIP3 OH276546 10.409 7.975 5.124 0.3693 -0.2294 0.2470 39991TIP3 H176547 10.474 7.930 5.071 1.2295 -0.0945 1.1554 39991TIP3 H276548 10.403 8.063 5.086 -0.2724 -0.6537 -0.6549 39992TIP3 OH276549 3.543 6.630 13.309 -0.4282 0.0850 -0.3100 39992TIP3 H176550 3.527 6.669 13.395 2.6900 -1.1812 1.0190 39992TIP3 H276551 3.496 6.547 13.312 1.2794 -0.9017 1.1011 39993TIP3 OH276552 1.774 6.204 2.112 -0.2604 0.5040 0.5412 39993TIP3 H176553 1.741 6.121 2.145 -0.5599 0.6324 0.5715 39993TIP3 H276554 1.862 6.184 2.081 -0.5163 0.0606 0.0806 39994TIP3 OH276555 8.478 10.485 0.397 -0.3563 0.0843 0.4245 39994TIP3 H176556 8.409 10.477 0.331 0.5883 -0.0918 -0.5837 39994TIP3 H276557 8.509 10.575 0.387 -0.4848 0.1819 0.9141 39995TIP3 OH276558 1.096 6.398 0.003 0.0933 -0.4760 -0.0198 39995TIP3 H176559 1.061 6.480 0.038 1.4551 -0.1250 0.6199 39995TIP3 H276560 1.118 6.346 0.081 0.7164 -0.7831 -0.3879 39996TIP3 OH276561 11.121 4.329 3.506 0.3728 -0.0312 -0.2449 39996TIP3 H176562 11.204 4.284 3.526 0.9385 1.3049 0.5696 39996TIP3 H276563 11.071 4.323 3.588 -0.9379 -1.9490 -1.1008 39997TIP3 OH276564 6.742 6.358 3.195 0.5606 1.1229 -0.8793 39997TIP3 H176565 6.656 6.397 3.213 0.1751 -0.2414 0.4681 39997TIP3 H276566 6.795 6.383 3.271 0.9637 0.8537 -1.0728 39998TIP3 OH276567 8.186 8.710 2.702 0.1331 0.3265 0.2477 39998TIP3 H176568 8.138 8.632 2.731 1.2896 -0.3484 0.4508 39998TIP3 H276569 8.119 8.777 2.690 -1.0847 -1.0789 -1.2726 39999TIP3 OH276570 1.455 4.222 12.478 0.1405 -0.2296 -0.2103 39999TIP3 H176571 1.531 4.164 12.484 0.1599 -0.0629 1.9180 39999TIP3 H276572 1.438 4.230 12.384 2.1771 -0.9993 -0.6934 40000TIP3 OH276573 0.061 6.756 3.759 0.0053 -0.5221 0.3306 40000TIP3 H176574 0.010 6.678 3.736 -0.1274 -0.0558 -1.0808 40000TIP3 H276575 0.150 6.724 3.771 0.1090 -0.8136 -1.0146 40001TIP3 OH276576 6.950 5.893 4.372 -0.4399 0.4003 -0.2836 40001TIP3 H176577 6.985 5.838 4.302 0.5951 0.8662 -0.1568 40001TIP3 H276578 6.855 5.884 4.365 -0.5626 2.4117 -3.4206 40002TIP3 OH276579 10.053 8.344 2.300 0.1797 -0.1921 0.7015 40002TIP3 H176580 10.094 8.396 2.231 1.0286 0.8996 1.9788 40002TIP3 H276581 9.960 8.367 2.295 -0.1328 -1.6151 -1.2943 40003TIP3 OH276582 0.291 4.465 2.642 -0.4415 0.0631 -0.1206 40003TIP3 H176583 0.377 4.482 2.605 -0.9245 -0.2822 -1.4444 40003TIP3 H276584 0.232 4.525 2.595 -0.9254 0.3510 0.8214 40004TIP3 OH276585 5.929 2.848 1.283 -0.6505 -0.8793 0.2467 40004TIP3 H176586 5.913 2.758 1.253 0.5962 -0.1118 -3.1953 40004TIP3 H276587 5.872 2.902 1.227 0.7335 0.6242 0.2339 40005TIP3 OH276588 0.668 5.398 3.996 -0.0844 -0.1271 0.6794 40005TIP3 H176589 0.739 5.335 4.010 -1.5230 -1.9335 0.2421 40005TIP3 H276590 0.634 5.416 4.083 -0.9265 -1.5348 0.6681 40006TIP3 OH276591 5.633 11.390 3.742 0.1638 0.3256 -0.0800 40006TIP3 H176592 5.724 11.378 3.716 0.6146 0.7219 1.2299 40006TIP3 H276593 5.637 11.446 3.819 -1.3269 2.1064 -1.2052 40007TIP3 OH276594 10.447 6.741 4.478 0.7366 0.4923 0.0916 40007TIP3 H176595 10.364 6.790 4.479 0.4408 0.0608 -1.1395 40007TIP3 H276596 10.452 6.701 4.565 -0.8399 -0.2679 -0.1236 40008TIP3 OH276597 2.170 7.645 11.143 -0.5602 0.4718 -0.1078 40008TIP3 H176598 2.078 7.667 11.127 -0.6463 -1.0754 -2.1516 40008TIP3 H276599 2.184 7.563 11.095 1.6566 0.1639 0.9389 40009TIP3 OH276600 5.735 4.230 3.891 0.4871 0.1759 -0.9852 40009TIP3 H176601 5.743 4.304 3.830 -2.0209 0.7280 -0.7552 40009TIP3 H276602 5.793 4.163 3.855 2.4177 2.0021 -1.5180 40010TIP3 OH276603 4.953 5.418 3.837 0.1809 0.7861 -0.6312 40010TIP3 H176604 4.977 5.411 3.930 1.0479 -2.4014 -0.9681 40010TIP3 H276605 5.019 5.477 3.800 0.7011 0.9445 0.4997 40011TIP3 OH276606 6.487 11.439 11.735 0.9595 -0.0658 -0.0774 40011TIP3 H176607 6.435 11.420 11.813 0.4992 -2.1705 -0.8164 40011TIP3 H276608 6.434 11.407 11.663 0.9772 2.6609 -1.3933 40012TIP3 OH276609 7.299 5.556 1.372 -0.5030 0.3091 -0.1693 40012TIP3 H176610 7.259 5.611 1.304 0.6575 -0.8627 -1.8712 40012TIP3 H276611 7.356 5.496 1.324 -0.3664 -1.2152 1.7825 40013TIP3 OH276612 1.915 1.648 11.826 -0.6058 0.0136 0.5181 40013TIP3 H176613 1.861 1.658 11.904 0.8947 0.0065 1.5899 40013TIP3 H276614 1.921 1.553 11.812 -1.7834 0.0407 -0.2844 40014TIP3 OH276615 1.754 0.235 4.448 -0.3634 0.7061 0.3921 40014TIP3 H176616 1.823 0.198 4.392 -1.2187 3.1693 -2.5264 40014TIP3 H276617 1.695 0.161 4.464 1.3159 -0.7128 0.3805 40015TIP3 OH276618 11.167 1.376 12.068 0.0128 -0.1443 0.2516 40015TIP3 H176619 11.152 1.412 11.981 -0.5428 1.6150 1.0351 40015TIP3 H276620 11.191 1.451 12.122 2.2861 -1.4631 1.2272 40016TIP3 OH276621 11.088 9.692 13.190 0.5887 0.1780 0.2958 40016TIP3 H176622 11.047 9.609 13.217 2.1470 -0.6488 0.2666 40016TIP3 H276623 11.152 9.666 13.123 1.5198 1.3247 0.7138 40017TIP3 OH276624 3.013 8.137 1.245 0.1670 0.4275 -0.2646 40017TIP3 H176625 3.013 8.220 1.198 1.5101 0.9176 0.5312 40017TIP3 H276626 2.997 8.161 1.336 1.0810 -0.1149 0.0511 40018TIP3 OH276627 5.036 4.288 0.364 -0.4409 -0.4123 0.1730 40018TIP3 H176628 5.074 4.288 0.276 0.0092 0.7030 0.3482 40018TIP3 H276629 5.104 4.250 0.420 0.3304 1.2927 0.4362 40019TIP3 OH276630 1.297 6.404 4.382 -0.0245 0.4377 0.1495 40019TIP3 H176631 1.240 6.481 4.391 -2.1440 -0.5536 -3.1289 40019TIP3 H276632 1.264 6.343 4.448 -1.1721 0.7954 -0.0664 40020TIP3 OH276633 2.302 7.457 10.170 -0.1097 -0.0927 -0.4550 40020TIP3 H176634 2.383 7.434 10.215 0.7543 1.5216 -1.1128 40020TIP3 H276635 2.261 7.524 10.225 -1.0200 -0.8891 -0.1334 40021TIP3 OH276636 10.182 8.613 8.481 0.1511 0.0687 -0.1377 40021TIP3 H176637 10.252 8.614 8.545 0.6588 -4.2055 -0.3690 40021TIP3 H276638 10.218 8.565 8.406 -2.0826 0.4078 -1.5337 40022TIP3 OH276639 9.251 5.377 2.328 0.0342 0.2056 -0.5134 40022TIP3 H176640 9.302 5.303 2.360 -1.3415 0.0400 1.4548 40022TIP3 H276641 9.289 5.453 2.372 -0.5170 0.2551 -0.1139 40023TIP3 OH276642 2.018 3.069 4.766 -0.4125 -0.5752 -0.1851 40023TIP3 H176643 2.000 2.997 4.826 -1.5243 -0.6450 -0.5943 40023TIP3 H276644 2.065 3.133 4.820 2.0442 -2.2080 -0.1721 40024TIP3 OH276645 7.766 6.921 2.521 0.3634 -0.1892 0.1699 40024TIP3 H176646 7.850 6.952 2.555 0.0212 -2.0079 2.9292 40024TIP3 H276647 7.708 6.996 2.531 0.9810 0.2116 0.8704 40025TIP3 OH276648 2.370 6.659 4.375 -0.6799 0.0624 -0.3448 40025TIP3 H176649 2.429 6.618 4.437 0.5605 0.6920 -1.0579 40025TIP3 H276650 2.393 6.621 4.290 0.4409 2.0683 -1.0148 40026TIP3 OH276651 4.678 11.308 0.972 0.6495 -0.2739 -0.0018 40026TIP3 H176652 4.650 11.253 0.899 -1.4614 0.8436 -0.1146 40026TIP3 H276653 4.673 11.397 0.938 1.4928 0.1614 0.9593 40027TIP3 OH276654 2.336 6.313 2.393 -0.7143 0.2367 -0.0665 40027TIP3 H176655 2.300 6.238 2.346 -0.1968 -0.0838 0.0292 40027TIP3 H276656 2.318 6.388 2.337 1.3123 -0.3263 -1.6224 40028TIP3 OH276657 0.592 6.177 2.147 0.6120 -0.1593 0.4266 40028TIP3 H176658 0.608 6.263 2.184 -2.3961 0.4238 0.5698 40028TIP3 H276659 0.618 6.116 2.217 0.5479 0.7106 1.2282 40029TIP3 OH276660 6.224 3.919 1.023 0.0025 -0.1584 -0.8706 40029TIP3 H176661 6.280 3.888 0.952 -0.4535 -1.2338 -0.7859 40029TIP3 H276662 6.255 3.873 1.100 0.9871 1.5672 -0.1719 40030TIP3 OH276663 1.925 7.866 1.744 -0.6280 0.0855 0.0060 40030TIP3 H176664 2.002 7.834 1.696 0.9459 2.0565 1.0856 40030TIP3 H276665 1.923 7.960 1.726 -2.6767 0.1354 0.2357 40031TIP3 OH276666 2.371 8.860 4.152 -0.4022 -0.4500 0.0982 40031TIP3 H176667 2.464 8.836 4.161 0.2717 1.2363 -1.6556 40031TIP3 H276668 2.326 8.776 4.146 0.7938 -1.3575 2.3104 40032TIP3 OH276669 1.304 10.244 2.076 0.1285 -0.1931 0.1764 40032TIP3 H176670 1.265 10.274 2.158 0.1474 0.9556 -0.2227 40032TIP3 H276671 1.264 10.299 2.008 0.9010 -0.4065 -0.4691 40033TIP3 OH276672 1.635 6.310 13.465 0.2858 0.0194 -0.3576 40033TIP3 H176673 1.664 6.284 13.377 1.2779 -0.6677 0.1634 40033TIP3 H276674 1.685 6.389 13.485 0.3528 -0.0531 -0.2421 40034TIP3 OH276675 5.266 4.655 2.448 0.3979 0.0341 -0.4954 40034TIP3 H176676 5.303 4.714 2.383 -0.5119 -0.3078 -1.3331 40034TIP3 H276677 5.173 4.652 2.429 0.3158 -1.1037 -0.0159 40035TIP3 OH276678 0.987 6.358 12.421 0.1492 0.3306 0.3052 40035TIP3 H176679 1.078 6.359 12.391 0.4650 -1.2147 1.1333 40035TIP3 H276680 0.944 6.292 12.366 0.3820 -1.4315 2.1455 40036TIP3 OH276681 6.237 7.925 0.509 -0.1297 0.3727 0.4687 40036TIP3 H176682 6.220 7.988 0.440 1.8766 -0.0544 -0.4860 40036TIP3 H276683 6.322 7.887 0.487 -0.1699 -0.9404 2.3095 40037TIP3 OH276684 9.186 5.059 3.363 -0.1293 0.2277 -0.4884 40037TIP3 H176685 9.278 5.052 3.386 -0.1936 -0.5884 -0.4415 40037TIP3 H276686 9.152 5.128 3.420 0.4788 0.6170 -0.5950 40038TIP3 OH276687 5.067 2.221 1.491 0.4291 -0.1651 -0.1032 40038TIP3 H176688 5.114 2.169 1.557 0.1084 -1.6602 -0.9936 40038TIP3 H276689 5.069 2.166 1.412 -1.7284 0.2711 -0.5165 40039TIP3 OH276690 6.416 6.316 1.560 0.5958 -0.5780 -0.0880 40039TIP3 H176691 6.349 6.383 1.573 1.3412 0.1147 0.2774 40039TIP3 H276692 6.491 6.346 1.612 1.5655 -0.7773 -1.3163 40040TIP3 OH276693 11.273 2.992 0.903 -0.1169 0.3435 -0.2995 40040TIP3 H176694 11.335 2.983 0.976 -0.6554 -1.3499 -0.0151 40040TIP3 H276695 11.323 3.039 0.836 1.3290 -0.5330 0.1076 40041TIP3 OH276696 9.473 4.963 3.201 -0.1274 0.8203 -0.7631 40041TIP3 H176697 9.543 4.995 3.258 -3.3595 2.6263 2.6770 40041TIP3 H276698 9.479 5.017 3.123 4.0408 -1.2259 -2.1274 40042TIP3 OH276699 10.579 8.697 4.765 0.0368 0.1487 0.2265 40042TIP3 H176700 10.539 8.635 4.826 -0.1160 0.4445 0.4283 40042TIP3 H276701 10.672 8.696 4.787 0.1010 -0.3204 -0.0487 40043TIP3 OH276702 1.242 11.300 9.308 -0.5537 0.3093 -0.2360 40043TIP3 H176703 1.265 11.236 9.376 3.3803 -0.3913 -1.9734 40043TIP3 H276704 1.227 11.382 9.355 0.0929 -0.5861 1.5919 40044TIP3 OH276705 9.450 6.096 9.637 0.1736 0.0775 0.1234 40044TIP3 H176706 9.508 6.049 9.697 -1.1875 -1.0308 0.6355 40044TIP3 H276707 9.385 6.138 9.693 -0.7294 -0.4189 -0.5123 40045TIP3 OH276708 2.082 4.774 4.000 0.1955 -0.6061 0.3489 40045TIP3 H176709 2.120 4.841 3.944 0.5148 0.2566 1.5698 40045TIP3 H276710 2.074 4.815 4.086 -0.6542 -1.7666 0.8603 40046TIP3 OH276711 1.496 2.987 0.324 0.2731 -0.3751 0.0204 40046TIP3 H176712 1.499 2.892 0.312 0.0121 -0.5331 1.1667 40046TIP3 H276713 1.519 3.022 0.238 0.2190 -1.4720 -0.4567 40047TIP3 OH276714 4.324 5.789 1.683 0.2592 -0.3955 -0.0966 40047TIP3 H176715 4.392 5.752 1.627 -0.7921 -1.0051 -1.0208 40047TIP3 H276716 4.367 5.860 1.730 1.5413 -0.8149 -0.6036 40048TIP3 OH276717 5.493 9.026 2.471 -0.0954 -0.4601 -0.0626 40048TIP3 H176718 5.576 9.045 2.515 0.5020 -1.0585 -0.8862 40048TIP3 H276719 5.496 9.078 2.390 -0.7085 -0.1712 0.0964 40049TIP3 OH276720 1.748 6.891 4.640 -0.6206 0.4451 0.1132 40049TIP3 H176721 1.722 6.811 4.595 0.2249 0.6781 -0.8187 40049TIP3 H276722 1.841 6.901 4.621 -0.0262 0.1849 2.5072 40050TIP3 OH276723 6.710 5.581 1.010 0.3619 -0.1237 -0.2492 40050TIP3 H176724 6.740 5.640 1.078 -0.5985 -0.2292 0.2883 40050TIP3 H276725 6.745 5.496 1.034 1.7202 0.1910 -1.0072 40051TIP3 OH276726 0.788 6.857 10.641 -0.7247 0.4093 -0.2173 40051TIP3 H176727 0.865 6.800 10.643 -1.4259 -0.5553 1.2182 40051TIP3 H276728 0.734 6.821 10.571 0.2732 1.3432 -1.5134 40052TIP3 OH276729 1.336 6.632 3.783 0.6021 0.3657 -0.4035 40052TIP3 H176730 1.373 6.631 3.871 -0.6268 0.9260 0.1480 40052TIP3 H276731 1.321 6.540 3.761 1.6511 0.1760 -0.3629 40053TIP3 OH276732 5.100 9.775 1.581 -0.3507 0.6063 -0.5943 40053TIP3 H176733 5.140 9.738 1.660 2.3888 0.1684 -2.0692 40053TIP3 H276734 5.047 9.848 1.613 1.9852 1.5265 1.5745 40054TIP3 OH276735 4.753 4.180 1.351 -0.1384 -0.1042 -0.2835 40054TIP3 H176736 4.678 4.135 1.390 0.4043 -0.8513 -0.0740 40054TIP3 H276737 4.799 4.112 1.302 1.9814 -0.3688 1.9096 40055TIP3 OH276738 8.118 1.604 3.100 -0.5859 -0.9758 0.3155 40055TIP3 H176739 8.097 1.587 3.192 0.0666 0.2131 0.7137 40055TIP3 H276740 8.201 1.652 3.104 -1.1371 0.1070 -0.8279 40056TIP3 OH276741 2.056 0.302 4.133 0.3059 0.2203 0.0069 40056TIP3 H176742 2.137 0.345 4.106 1.1935 -1.2784 0.1200 40056TIP3 H276743 2.007 0.289 4.052 1.9044 -2.1680 -0.7001 40057TIP3 OH276744 9.128 6.123 2.752 -0.0843 -0.2471 -0.4200 40057TIP3 H176745 9.046 6.142 2.799 0.5374 0.3831 0.4224 40057TIP3 H276746 9.099 6.103 2.662 -1.5657 -3.8411 0.6652 40058TIP3 OH276747 3.566 7.498 8.337 -0.0309 0.2022 -0.1520 40058TIP3 H176748 3.604 7.528 8.254 1.0016 -0.1192 0.1907 40058TIP3 H276749 3.585 7.569 8.398 -0.1092 0.0987 -0.0074 40059TIP3 OH276750 7.998 7.985 2.672 0.4897 0.1807 0.4991 40059TIP3 H176751 8.064 7.921 2.697 -2.1453 -2.7247 0.5715 40059TIP3 H276752 7.975 7.962 2.581 -0.8274 0.6933 0.6740 40060TIP3 OH276753 2.737 5.885 2.395 0.2126 0.1035 -0.3993 40060TIP3 H176754 2.787 5.879 2.476 1.5950 1.4891 -1.1075 40060TIP3 H276755 2.675 5.812 2.400 -0.9403 1.1041 2.6845 40061TIP3 OH276756 7.886 7.702 0.714 -0.3211 -0.1411 0.7357 40061TIP3 H176757 7.794 7.678 0.698 -1.0767 1.5763 2.1996 40061TIP3 H276758 7.897 7.786 0.668 0.6716 -0.5363 0.2191 40062TIP3 OH276759 3.555 2.243 9.946 0.5140 0.0611 -0.5373 40062TIP3 H176760 3.647 2.245 9.919 1.6643 1.0289 2.9690 40062TIP3 H276761 3.557 2.211 10.036 -2.1923 2.9869 0.7565 40063TIP3 OH276762 0.561 4.566 4.692 -0.1375 0.2015 0.0803 40063TIP3 H176763 0.598 4.653 4.685 1.3919 -0.3262 0.9860 40063TIP3 H276764 0.562 4.548 4.786 3.2730 -2.2116 -0.2120 40064TIP3 OH276765 8.593 7.594 2.805 -0.3832 -0.4535 0.3896 40064TIP3 H176766 8.498 7.596 2.796 -0.3080 3.4889 -1.5593 40064TIP3 H276767 8.608 7.587 2.899 -2.5589 -1.0220 0.7495 40065TIP3 OH276768 7.641 0.656 4.774 0.6775 -0.1257 0.2245 40065TIP3 H176769 7.703 0.710 4.822 0.7126 1.0676 -1.0896 40065TIP3 H276770 7.605 0.596 4.839 0.3910 1.7019 1.8400 40066TIP3 OH276771 2.748 9.270 1.964 0.3168 -0.1435 -0.4532 40066TIP3 H176772 2.772 9.185 2.001 1.1121 0.3748 0.2700 40066TIP3 H276773 2.794 9.334 2.019 0.6407 0.7074 -1.6769 40067TIP3 OH276774 8.812 11.092 0.837 -0.0129 0.2164 -0.1689 40067TIP3 H176775 8.753 11.152 0.791 0.4358 0.6225 -0.2279 40067TIP3 H276776 8.899 11.133 0.828 0.1326 0.1128 0.7221 40068TIP3 OH276777 3.527 9.115 3.013 -0.2906 -0.1179 0.7030 40068TIP3 H176778 3.571 9.046 2.964 1.2840 0.9204 0.5970 40068TIP3 H276779 3.434 9.101 2.996 -0.0090 -2.1365 0.6208 40069TIP3 OH276780 1.487 8.630 3.719 -0.6399 -0.0074 -0.0104 40069TIP3 H176781 1.522 8.664 3.636 -0.8585 2.1282 0.7212 40069TIP3 H276782 1.470 8.538 3.701 -2.8624 0.8466 -3.0873 40070TIP3 OH276783 1.024 1.647 10.124 -0.2792 -0.6271 0.0514 40070TIP3 H176784 1.046 1.734 10.092 -2.6387 0.6159 1.5401 40070TIP3 H276785 1.102 1.618 10.172 0.4212 0.7949 -0.1773 40071TIP3 OH276786 1.465 6.255 1.032 0.1292 -0.3137 0.2174 40071TIP3 H176787 1.495 6.328 0.978 0.0729 -0.3184 0.1799 40071TIP3 H276788 1.535 6.243 1.096 -0.0714 0.0682 0.5117 40072TIP3 OH276789 2.014 11.084 3.041 0.0094 -0.9207 0.1959 40072TIP3 H176790 2.006 11.147 3.112 0.7201 -1.0239 0.3793 40072TIP3 H276791 1.942 11.023 3.055 0.9470 -1.7526 1.6726 40073TIP3 OH276792 0.978 7.996 1.102 -0.3157 -0.3190 -0.3966 40073TIP3 H176793 0.884 8.005 1.119 -0.5020 2.0497 -2.2442 40073TIP3 H276794 1.011 7.951 1.180 -2.8332 -0.5732 0.6477 40074TIP3 OH276795 2.754 10.695 4.899 -0.5678 0.8120 -0.0491 40074TIP3 H176796 2.811 10.744 4.840 -0.5877 2.3523 1.1711 40074TIP3 H276797 2.666 10.708 4.862 -0.3045 -0.8628 -1.4368 40075TIP3 OH276798 11.255 4.581 4.882 -0.3025 0.4536 -0.0587 40075TIP3 H176799 11.165 4.612 4.889 -0.3947 0.2499 -0.3388 40075TIP3 H276800 11.301 4.623 4.955 -0.7231 0.1863 0.3555 40076TIP3 OH276801 7.949 9.609 0.921 -0.0654 0.6130 -0.5064 40076TIP3 H176802 7.964 9.642 0.833 0.2403 0.1742 -0.6249 40076TIP3 H276803 8.032 9.569 0.946 -0.7735 -1.2007 -0.8816 40077TIP3 OH276804 5.075 6.724 4.691 -0.3848 0.1710 0.0621 40077TIP3 H176805 4.988 6.692 4.713 0.2100 -0.7196 1.2373 40077TIP3 H276806 5.115 6.653 4.641 -1.0979 1.4797 -2.5192 40078TIP3 OH276807 7.073 5.255 10.360 0.1383 -0.7255 0.3546 40078TIP3 H176808 7.133 5.187 10.391 0.6549 -0.3538 0.1704 40078TIP3 H276809 7.130 5.326 10.330 -0.3922 -0.3680 0.1838 40079TIP3 OH276810 10.973 8.031 8.822 0.1250 0.4351 -0.0622 40079TIP3 H176811 10.967 7.989 8.736 -1.5916 -1.0279 0.7039 40079TIP3 H276812 11.046 7.987 8.865 0.1726 0.2708 -0.3059 40080TIP3 OH276813 2.820 5.289 13.191 0.2581 -0.1846 -0.1560 40080TIP3 H176814 2.816 5.212 13.248 0.0499 0.0063 0.0937 40080TIP3 H276815 2.871 5.260 13.115 1.5950 -0.0924 0.6729 40081TIP3 OH276816 3.187 10.092 1.999 0.3780 0.5792 0.0005 40081TIP3 H176817 3.184 10.164 1.936 0.8017 0.2790 -0.3687 40081TIP3 H276818 3.267 10.107 2.049 0.2489 0.5982 0.1997 40082TIP3 OH276819 4.344 2.991 1.153 0.0255 0.1056 0.1121 40082TIP3 H176820 4.424 3.033 1.185 0.0691 -0.6294 1.0096 40082TIP3 H276821 4.375 2.916 1.103 -0.0365 -2.3541 3.4275 40083TIP3 OH276822 6.134 7.436 2.900 0.0446 0.3804 0.1731 40083TIP3 H176823 6.049 7.472 2.876 -1.0897 -1.1215 1.6449 40083TIP3 H276824 6.146 7.464 2.991 -1.0235 -2.9414 1.4885 40084TIP3 OH276825 5.670 5.029 1.846 -0.6354 -0.3240 0.6213 40084TIP3 H176826 5.732 5.083 1.894 1.3837 -1.8291 -0.0948 40084TIP3 H276827 5.690 4.939 1.873 -1.6334 -0.9637 -0.5992 40085TIP3 OH276828 3.241 5.172 3.450 0.3176 -0.0248 -0.0048 40085TIP3 H176829 3.180 5.108 3.415 1.4103 -0.6605 -0.8106 40085TIP3 H276830 3.271 5.221 3.374 0.2973 0.7466 0.4702 40086TIP3 OH276831 1.579 2.319 1.214 -0.2380 -0.1009 -0.1042 40086TIP3 H176832 1.589 2.329 1.119 1.5404 -0.7004 -0.0167 40086TIP3 H276833 1.626 2.393 1.251 -0.8695 0.0909 0.3369 40087TIP3 OH276834 4.372 7.989 12.089 0.5853 0.0318 0.1573 40087TIP3 H176835 4.356 7.896 12.073 1.6138 -0.0194 -0.7228 40087TIP3 H276836 4.287 8.025 12.115 0.1416 -1.1151 0.3277 40088TIP3 OH276837 7.820 3.115 3.874 -0.6184 -0.3098 -0.2559 40088TIP3 H176838 7.802 3.196 3.921 1.3611 0.9097 -1.4805 40088TIP3 H276839 7.793 3.132 3.784 -1.0781 -1.3831 -0.3480 40089TIP3 OH276840 4.005 6.135 5.178 0.5084 0.0677 -0.5073 40089TIP3 H176841 4.054 6.175 5.251 1.9982 -0.6673 -1.0733 40089TIP3 H276842 4.070 6.082 5.132 -0.8187 -0.8368 -1.3758 40090TIP3 OH276843 9.889 11.488 3.423 0.0842 -0.0948 0.4698 40090TIP3 H176844 9.975 11.493 3.382 0.0198 -1.2128 0.1795 40090TIP3 H276845 9.832 11.542 3.368 0.7359 1.2461 1.0738 40091TIP3 OH276846 7.964 8.793 13.363 -0.4161 -0.7223 -0.4770 40091TIP3 H176847 7.912 8.777 13.284 -1.7427 -1.5527 0.5224 40091TIP3 H276848 7.961 8.710 13.411 1.6896 -0.7232 -0.2851 40092TIP3 OH276849 10.422 5.938 2.152 -0.2858 0.0757 -0.2158 40092TIP3 H176850 10.441 5.899 2.238 1.4878 0.1584 -0.5237 40092TIP3 H276851 10.508 5.966 2.120 -1.1354 1.5297 -1.3115 40093TIP3 OH276852 4.350 7.976 1.406 -0.0541 0.2526 0.0878 40093TIP3 H176853 4.322 7.896 1.450 -1.0001 -0.0816 -1.0711 40093TIP3 H276854 4.446 7.977 1.415 -0.0809 -0.7393 0.5433 40094TIP3 OH276855 3.919 4.694 11.972 0.1803 0.1293 -0.0092 40094TIP3 H176856 3.908 4.674 12.065 -2.6284 -2.0044 -0.6679 40094TIP3 H276857 3.950 4.612 11.934 1.3889 1.0119 -0.9928 40095TIP3 OH276858 5.002 5.052 1.699 0.3435 -0.0766 0.1532 40095TIP3 H176859 4.959 5.042 1.615 -0.1347 1.0672 0.2367 40095TIP3 H276860 5.072 5.116 1.683 -0.9569 1.6528 0.9862 40096TIP3 OH276861 4.104 7.282 3.811 0.0147 0.0813 0.1305 40096TIP3 H176862 4.106 7.375 3.789 2.5679 -0.0053 -0.2542 40096TIP3 H276863 4.099 7.279 3.906 -0.4739 0.5933 0.1238 40097TIP3 OH276864 5.386 8.432 4.750 0.2879 0.0422 0.1817 40097TIP3 H176865 5.367 8.507 4.692 2.0398 -0.7336 -1.5050 40097TIP3 H276866 5.394 8.358 4.690 1.8563 -0.8621 1.4442 40098TIP3 OH276867 4.477 11.358 4.610 -0.4751 -0.0355 0.0505 40098TIP3 H176868 4.554 11.359 4.552 -1.4402 0.0746 -1.2924 40098TIP3 H276869 4.492 11.285 4.669 1.6325 1.2554 1.2310 40099TIP3 OH276870 1.598 6.213 0.607 -0.4199 -0.3010 0.1107 40099TIP3 H176871 1.598 6.197 0.513 2.5782 0.5843 -0.1312 40099TIP3 H276872 1.635 6.301 0.617 -0.4628 -0.4570 2.1472 40100TIP3 OH276873 1.689 9.005 3.070 0.5230 -0.3928 -0.7301 40100TIP3 H176874 1.673 8.994 2.977 1.5585 -2.8174 -0.6852 40100TIP3 H276875 1.612 8.968 3.113 -0.4779 1.7241 -0.5463 40101TIP3 OH276876 5.623 7.574 4.059 0.0914 -0.2365 0.4973 40101TIP3 H176877 5.629 7.668 4.046 2.0029 -0.4826 -0.7545 40101TIP3 H276878 5.599 7.564 4.152 1.1888 1.4489 1.0025 40102TIP3 OH276879 0.828 5.265 13.480 -0.1523 -0.4042 0.4536 40102TIP3 H176880 0.765 5.261 13.408 -0.1339 -1.9075 0.5009 40102TIP3 H276881 0.775 5.278 13.559 -0.3407 -0.8071 0.3942 40103TIP3 OH276882 9.938 1.843 2.408 -0.2396 0.0467 -0.1268 40103TIP3 H176883 9.911 1.760 2.367 -4.5105 0.1401 2.0425 40103TIP3 H276884 10.000 1.816 2.475 1.8144 -0.7727 -2.1919 40104TIP3 OH276885 1.479 0.663 11.863 -0.3201 0.0510 -0.8004 40104TIP3 H176886 1.497 0.693 11.952 0.3614 0.7958 -1.1757 40104TIP3 H276887 1.551 0.603 11.842 -1.3256 -1.3897 -0.2929 40105TIP3 OH276888 0.968 2.642 4.766 0.3151 0.4619 0.4882 40105TIP3 H176889 1.044 2.692 4.795 -0.4302 2.6642 -1.0885 40105TIP3 H276890 0.957 2.667 4.674 -2.4087 0.3349 0.7159 40106TIP3 OH276891 9.289 5.176 2.589 -0.0301 0.1272 -0.1196 40106TIP3 H176892 9.293 5.093 2.636 2.9761 0.1700 -0.0907 40106TIP3 H276893 9.347 5.234 2.638 0.4770 1.2169 -1.9131 40107TIP3 OH276894 3.820 9.835 2.721 0.2121 0.1306 0.2135 40107TIP3 H176895 3.830 9.922 2.760 1.4611 -0.2350 0.7526 40107TIP3 H276896 3.810 9.852 2.627 0.9649 0.8268 0.2535 40108TIP3 OH276897 6.002 3.749 12.793 0.1184 -0.1033 -0.0019 40108TIP3 H176898 6.026 3.672 12.743 1.5600 -0.8046 1.6644 40108TIP3 H276899 6.050 3.821 12.752 1.8785 -0.7963 0.7714 40109TIP3 OH276900 5.886 3.639 1.546 -0.2131 -0.5358 0.2451 40109TIP3 H176901 5.897 3.560 1.493 -0.5251 0.0720 -0.7271 40109TIP3 H276902 5.876 3.710 1.483 0.5829 0.3708 1.1053 40110TIP3 OH276903 5.533 3.529 4.891 -0.4444 -0.0529 -0.0498 40110TIP3 H176904 5.458 3.562 4.841 1.6629 3.2353 -1.3874 40110TIP3 H276905 5.574 3.464 4.833 -1.5828 -1.0476 0.2288 40111TIP3 OH276906 6.226 1.561 3.523 0.1118 -0.2955 -0.0816 40111TIP3 H176907 6.171 1.622 3.474 -0.2156 0.5300 1.2570 40111TIP3 H276908 6.186 1.475 3.508 -1.3326 0.2350 0.5388 40112TIP3 OH276909 6.482 2.345 2.166 0.4904 -0.4984 -0.0227 40112TIP3 H176910 6.567 2.385 2.146 0.2645 0.5270 0.9880 40112TIP3 H276911 6.428 2.367 2.090 0.1028 1.9846 0.8947 40113TIP3 OH276912 2.606 0.202 9.033 -0.3645 0.6553 0.1205 40113TIP3 H176913 2.668 0.180 8.963 -0.7365 -0.0369 0.0064 40113TIP3 H276914 2.554 0.274 8.996 1.8756 2.9440 1.0661 40114TIP3 OH276915 3.066 8.278 2.732 -0.3246 0.3113 -0.1402 40114TIP3 H176916 2.997 8.220 2.762 -0.1694 -0.5281 -1.3164 40114TIP3 H276917 3.146 8.243 2.772 -0.2063 -0.4271 -0.9814 40115TIP3 OH276918 1.817 8.484 1.138 0.0518 -0.4730 -0.1437 40115TIP3 H176919 1.778 8.473 1.051 1.4055 3.4704 -1.4266 40115TIP3 H276920 1.910 8.469 1.125 0.2019 -0.3603 0.7424 40116TIP3 OH276921 0.422 2.356 1.057 -0.3757 0.3708 0.2783 40116TIP3 H176922 0.381 2.443 1.052 0.1632 0.5628 -2.3320 40116TIP3 H276923 0.349 2.295 1.054 -0.6938 0.7476 -2.1140 40117TIP3 OH276924 1.279 9.341 3.966 0.1916 0.6799 0.7007 40117TIP3 H176925 1.318 9.422 3.932 -0.8199 -0.3114 -3.3383 40117TIP3 H276926 1.191 9.368 3.995 0.5271 1.3102 1.1636 40118TIP3 OH276927 1.165 7.745 2.009 0.0895 -0.1429 -0.1149 40118TIP3 H176928 1.113 7.666 2.018 -0.8291 0.2849 -1.3286 40118TIP3 H276929 1.229 7.724 1.940 -0.4718 0.2950 -0.7906 40119TIP3 OH276930 10.787 4.020 10.387 0.2046 -0.0028 0.3337 40119TIP3 H176931 10.729 4.043 10.460 -0.7775 0.2150 -0.4984 40119TIP3 H276932 10.781 3.925 10.381 0.8064 -0.0894 0.9439 40120TIP3 OH276933 8.879 1.106 0.758 0.1550 0.6387 0.3251 40120TIP3 H176934 8.801 1.061 0.791 -0.3044 0.2769 -1.1595 40120TIP3 H276935 8.950 1.043 0.771 -0.2560 -0.0237 -0.5494 40121TIP3 OH276936 8.233 5.973 2.177 0.0861 -0.7742 -0.2896 40121TIP3 H176937 8.165 5.922 2.134 -0.5284 0.2703 -0.6102 40121TIP3 H276938 8.267 5.916 2.246 0.3359 -2.0770 -1.4593 40122TIP3 OH276939 3.501 4.899 2.735 0.1123 0.1702 0.0963 40122TIP3 H176940 3.502 4.808 2.766 2.4476 0.0762 -0.0886 40122TIP3 H276941 3.420 4.907 2.686 0.1375 -2.0067 -0.3864 40123TIP3 OH276942 3.515 10.537 3.721 0.4948 -0.3669 0.4391 40123TIP3 H176943 3.427 10.575 3.715 -0.7280 -2.4908 3.1734 40123TIP3 H276944 3.561 10.593 3.783 -0.0953 -1.2153 1.6587 40124TIP3 OH276945 6.354 7.183 2.300 0.1932 -0.0008 0.0103 40124TIP3 H176946 6.382 7.197 2.209 -0.0066 -0.2569 -0.0940 40124TIP3 H276947 6.399 7.251 2.350 -2.1198 2.1981 -0.6900 40125TIP3 OH276948 6.590 2.028 3.832 0.0907 -0.0773 0.1991 40125TIP3 H176949 6.612 2.108 3.785 0.1693 -0.0796 0.2304 40125TIP3 H276950 6.495 2.019 3.824 -0.0491 0.5418 1.0226 40126TIP3 OH276951 1.821 4.858 1.648 -0.0836 0.3796 -0.2109 40126TIP3 H176952 1.778 4.838 1.565 -1.8112 0.4666 0.6127 40126TIP3 H276953 1.912 4.875 1.624 -0.7160 1.3017 -2.2143 40127TIP3 OH276954 4.175 9.079 10.924 -0.1452 0.1051 0.0649 40127TIP3 H176955 4.252 9.027 10.946 0.1257 0.9217 1.1357 40127TIP3 H276956 4.111 9.056 10.991 0.4083 2.0228 1.3711 40128TIP3 OH276957 5.434 6.275 0.524 -0.5578 -0.3934 0.1727 40128TIP3 H176958 5.475 6.220 0.457 1.0617 -0.5129 1.2175 40128TIP3 H276959 5.347 6.295 0.488 -1.1516 -3.4216 -0.3747 40129TIP3 OH276960 0.972 4.967 1.711 0.2819 -0.0003 -0.2813 40129TIP3 H176961 0.969 4.876 1.682 0.6460 0.6304 -2.4575 40129TIP3 H276962 1.062 4.994 1.694 0.0121 0.9456 -0.2246 40130TIP3 OH276963 2.449 2.153 3.471 0.1796 -0.0260 0.2961 40130TIP3 H176964 2.425 2.153 3.379 0.7893 -2.6902 0.0613 40130TIP3 H276965 2.412 2.235 3.505 -2.1047 -0.0810 -1.7591 40131TIP3 OH276966 10.904 7.446 1.370 0.1452 -0.1534 0.5196 40131TIP3 H176967 10.844 7.484 1.433 -0.5693 -2.4323 1.3268 40131TIP3 H276968 10.909 7.353 1.394 2.0592 -0.5406 -1.0582 40132TIP3 OH276969 4.219 7.821 1.958 -0.0757 0.6023 -0.1412 40132TIP3 H176970 4.136 7.778 1.934 -0.7206 0.9387 1.4133 40132TIP3 H276971 4.193 7.901 2.002 1.0929 0.8255 0.1675 40133TIP3 OH276972 1.474 2.005 0.899 0.5403 -0.2012 -1.2321 40133TIP3 H176973 1.456 2.071 0.966 1.6006 -0.7789 -0.3470 40133TIP3 H276974 1.455 1.921 0.942 3.1428 -0.7044 -0.9442 40134TIP3 OH276975 5.361 2.057 3.745 -0.1014 -0.0535 0.1710 40134TIP3 H176976 5.313 2.038 3.664 -0.3224 -2.6089 0.8218 40134TIP3 H276977 5.453 2.046 3.721 -0.2360 -2.7920 0.6341 40135TIP3 OH276978 1.371 6.991 11.546 -0.0759 -0.1030 -0.2947 40135TIP3 H176979 1.282 6.955 11.537 -0.1009 -0.8355 2.1370 40135TIP3 H276980 1.358 7.083 11.569 -0.1420 0.1665 -1.3619 40136TIP3 OH276981 7.104 6.290 0.565 0.4903 0.5330 0.2606 40136TIP3 H176982 7.100 6.381 0.535 -0.4190 0.3472 -0.2254 40136TIP3 H276983 7.019 6.275 0.607 0.6315 -0.0903 0.3303 40137TIP3 OH276984 4.683 8.052 12.119 -0.1930 -0.3160 -0.6178 40137TIP3 H176985 4.610 8.033 12.060 -1.3665 0.3048 0.5696 40137TIP3 H276986 4.760 8.056 12.062 -1.6387 3.1615 -2.6284 40138TIP3 OH276987 6.857 7.457 1.176 -0.2561 0.3435 -0.3826 40138TIP3 H176988 6.786 7.513 1.143 0.2422 0.6861 -0.8877 40138TIP3 H276989 6.812 7.390 1.228 -1.0937 -0.2489 -1.8008 40139TIP3 OH276990 4.568 4.877 0.870 0.2153 0.8767 -0.3854 40139TIP3 H176991 4.651 4.836 0.892 -0.2476 -0.7872 -1.5686 40139TIP3 H276992 4.511 4.858 0.944 0.5577 1.0775 -0.0662 40140TIP3 OH276993 0.251 8.210 2.967 -0.5005 0.0408 -0.6834 40140TIP3 H176994 0.226 8.160 3.045 -1.3472 0.9954 -0.3158 40140TIP3 H276995 0.259 8.145 2.898 0.8535 -0.9016 0.3289 40141TIP3 OH276996 10.501 7.639 4.366 0.1476 -0.6123 -0.1688 40141TIP3 H176997 10.478 7.641 4.459 -3.6481 0.4543 -0.9516 40141TIP3 H276998 10.476 7.551 4.338 -0.2317 -0.4170 -0.4537 40142TIP3 OH276999 10.636 3.391 9.311 -0.3483 -0.2894 0.2053 40142TIP3 H177000 10.703 3.328 9.286 0.9301 1.1082 -0.0473 40142TIP3 H277001 10.650 3.405 9.405 2.0358 2.4625 -0.4035 40143TIP3 OH277002 0.249 6.826 3.456 0.4718 -0.2725 -0.3157 40143TIP3 H177003 0.202 6.766 3.513 1.9429 -2.8826 -1.6688 40143TIP3 H277004 0.203 6.820 3.372 -1.6311 3.4614 0.3414 40144TIP3 OH277005 11.216 2.005 3.983 1.2767 0.4787 0.8318 40144TIP3 H177006 11.167 2.025 3.903 3.0717 -2.3646 -1.1805 40144TIP3 H277007 11.285 2.071 3.987 3.0716 -1.0505 -1.8683 40145TIP3 OH277008 2.264 2.579 2.470 0.3141 0.1860 -0.1817 40145TIP3 H177009 2.208 2.651 2.500 0.8985 0.6978 -0.3084 40145TIP3 H277010 2.286 2.532 2.550 2.9052 2.2757 0.4823 40146TIP3 OH277011 6.252 1.766 3.887 -0.4228 0.5652 -0.0581 40146TIP3 H177012 6.159 1.776 3.906 -0.3265 -0.2247 0.8956 40146TIP3 H277013 6.263 1.672 3.870 0.4440 0.3834 1.3519 40147TIP3 OH277014 5.024 3.641 12.764 -0.2497 -0.1431 0.2977 40147TIP3 H177015 5.034 3.734 12.783 -0.4784 0.1332 -0.8703 40147TIP3 H277016 4.978 3.638 12.681 -0.6380 -1.3139 0.5303 40148TIP3 OH277017 1.870 5.115 10.767 -0.1514 0.3751 0.1173 40148TIP3 H177018 1.834 5.203 10.773 0.1547 0.4386 1.2170 40148TIP3 H277019 1.862 5.079 10.855 0.9366 -0.2076 -0.0011 40149TIP3 OH277020 6.063 11.131 12.548 1.0990 0.1074 -0.2079 40149TIP3 H177021 6.112 11.147 12.628 -0.0407 -1.5915 0.8900 40149TIP3 H277022 6.021 11.214 12.527 -0.1647 0.1272 2.0982 40150TIP3 OH277023 4.354 1.626 10.369 -0.7729 0.5390 -0.7142 40150TIP3 H177024 4.411 1.698 10.395 -1.4656 0.5348 0.9447 40150TIP3 H277025 4.412 1.563 10.326 0.8210 -0.1157 2.1114 40151TIP3 OH277026 6.613 8.459 2.445 0.5889 0.1379 -0.2966 40151TIP3 H177027 6.670 8.386 2.422 1.8100 0.2904 1.9176 40151TIP3 H277028 6.621 8.520 2.372 1.3985 -0.8928 -1.1019 40152TIP3 OH277029 0.766 8.480 2.960 0.4736 -0.3083 -0.0365 40152TIP3 H177030 0.803 8.497 3.047 -1.6096 0.7395 0.7115 40152TIP3 H277031 0.723 8.395 2.968 1.4388 -0.8507 -0.4738 40153TIP3 OH277032 9.758 6.563 4.293 -0.2012 0.2593 -0.5446 40153TIP3 H177033 9.780 6.487 4.347 -0.0903 0.5666 -0.1520 40153TIP3 H277034 9.827 6.627 4.313 0.0097 0.2698 -1.2740 40154TIP3 OH277035 2.382 4.227 1.958 -0.8677 0.2746 0.6655 40154TIP3 H177036 2.304 4.204 2.007 -2.3195 1.4827 -0.9562 40154TIP3 H277037 2.377 4.174 1.878 1.4768 -1.7050 1.7142 40155TIP3 OH277038 9.285 8.721 4.576 0.5344 0.0526 -0.5797 40155TIP3 H177039 9.254 8.684 4.659 -2.0873 1.8702 -0.6052 40155TIP3 H277040 9.367 8.675 4.558 1.6725 0.1098 3.3932 40156TIP3 OH277041 10.878 2.587 13.414 -0.2733 -0.1756 0.1028 40156TIP3 H177042 10.792 2.628 13.427 -0.8999 -1.3323 -0.2565 40156TIP3 H277043 10.936 2.660 13.394 -1.3124 0.5700 -0.2931 40157TIP3 OH277044 10.522 3.647 13.360 0.2516 0.5838 -0.2176 40157TIP3 H177045 10.449 3.708 13.355 -0.6736 -0.5819 -1.6238 40157TIP3 H277046 10.534 3.632 13.454 -1.4888 0.6307 0.0444 40158TIP3 OH277047 8.161 8.873 2.369 -0.0582 -0.6497 -0.6589 40158TIP3 H177048 8.137 8.960 2.400 1.3103 -0.8664 1.1512 40158TIP3 H277049 8.205 8.889 2.285 1.7171 0.6351 0.4455 40159TIP3 OH277050 7.089 10.058 0.162 0.4729 0.0155 0.4504 40159TIP3 H177051 6.997 10.072 0.184 0.6480 0.2910 1.0220 40159TIP3 H277052 7.094 10.075 0.068 -0.2500 -0.9892 0.2042 40160TIP3 OH277053 2.030 2.896 3.770 -0.3129 -0.2057 0.2436 40160TIP3 H177054 2.009 2.986 3.796 0.5678 -0.3315 1.4814 40160TIP3 H277055 1.946 2.852 3.767 -0.7632 0.6709 -0.4268 40161TIP3 OH277056 2.646 7.826 0.310 0.0305 -0.2292 -0.5118 40161TIP3 H177057 2.555 7.835 0.340 -0.3993 -0.4538 -1.6751 40161TIP3 H277058 2.679 7.915 0.307 -0.2516 -0.1173 -0.3778 40162TIP3 OH277059 7.236 3.487 12.548 0.3070 0.0309 -0.5960 40162TIP3 H177060 7.260 3.410 12.599 1.2024 0.6859 -0.0121 40162TIP3 H277061 7.312 3.544 12.552 -0.6310 1.3188 -0.3378 40163TIP3 OH277062 3.524 8.279 5.209 0.4034 0.0249 -0.0076 40163TIP3 H177063 3.518 8.186 5.230 1.6668 -0.1464 -0.3499 40163TIP3 H277064 3.433 8.311 5.215 -0.0060 -1.1654 0.3430 40164TIP3 OH277065 9.163 10.749 2.482 -0.0748 -0.0446 -0.2475 40164TIP3 H177066 9.180 10.733 2.389 3.1707 1.5392 -0.0524 40164TIP3 H277067 9.134 10.840 2.486 0.6089 0.1552 0.3510 40165TIP3 OH277068 11.023 6.172 0.877 0.7330 -0.4465 -0.4079 40165TIP3 H177069 11.057 6.244 0.931 -2.1549 0.7011 0.0816 40165TIP3 H277070 11.021 6.097 0.936 1.7493 -0.3843 -0.2737 40166TIP3 OH277071 10.062 8.821 1.874 0.0737 -0.4814 0.2326 40166TIP3 H177072 10.082 8.793 1.963 0.1181 -1.2897 -0.0213 40166TIP3 H277073 10.146 8.817 1.828 0.0869 0.1060 0.1895 40167TIP3 OH277074 4.649 6.112 3.032 -0.0094 -0.1372 -0.2546 40167TIP3 H177075 4.733 6.147 3.003 0.4496 -0.5367 0.5296 40167TIP3 H277076 4.664 6.018 3.042 -0.6695 -0.2761 -0.5071 40168TIP3 OH277077 7.001 5.589 10.479 0.4714 -0.1983 -0.1306 40168TIP3 H177078 6.998 5.517 10.542 2.9251 -0.5484 -0.2893 40168TIP3 H277079 6.958 5.662 10.523 -1.3283 -1.4877 0.3632 40169TIP3 OH277080 3.589 4.779 3.550 0.1256 0.3740 -0.1804 40169TIP3 H177081 3.561 4.695 3.584 1.3041 0.7929 2.0247 40169TIP3 H277082 3.519 4.840 3.573 0.5048 0.4818 0.7216 40170TIP3 OH277083 0.574 5.187 0.095 -0.2058 -0.1604 0.0574 40170TIP3 H177084 0.495 5.142 0.068 -0.6971 0.3068 0.6783 40170TIP3 H277085 0.618 5.126 0.154 0.1052 -0.5774 -0.5961 40171TIP3 OH277086 3.466 4.589 4.081 -1.0277 -0.3135 0.4864 40171TIP3 H177087 3.550 4.543 4.078 0.6201 2.3979 1.6571 40171TIP3 H277088 3.460 4.634 3.997 -0.4711 0.7894 1.0175 40172TIP3 OH277089 9.954 0.813 2.135 -0.3978 -0.1291 -0.3357 40172TIP3 H177090 9.928 0.882 2.073 -0.3061 1.3149 1.1631 40172TIP3 H277091 9.873 0.765 2.152 -0.7334 0.3612 -0.5002 40173TIP3 OH277092 7.552 4.504 4.150 0.1699 -0.1683 0.2984 40173TIP3 H177093 7.634 4.547 4.126 -0.1516 -0.2465 -1.0060 40173TIP3 H277094 7.575 4.449 4.225 1.0646 0.6210 0.6195 40174TIP3 OH277095 9.694 1.969 10.739 0.6975 -0.6183 0.2393 40174TIP3 H177096 9.733 1.950 10.654 1.4724 -2.1362 0.8896 40174TIP3 H277097 9.626 1.903 10.750 0.7125 -0.5407 0.8519 40175TIP3 OH277098 1.466 5.805 1.155 0.3662 -0.0508 0.0388 40175TIP3 H177099 1.441 5.891 1.120 0.6387 0.7481 1.7271 40175TIP3 H277100 1.562 5.809 1.161 0.3285 -0.1870 0.8164 40176TIP3 OH277101 7.064 4.400 0.271 0.1978 0.5449 0.5539 40176TIP3 H177102 7.145 4.418 0.319 -0.7297 0.3127 2.3091 40176TIP3 H277103 7.022 4.330 0.321 -0.5637 -0.1179 -0.9640 40177TIP3 OH277104 2.638 5.848 4.395 0.3763 0.6481 0.2634 40177TIP3 H177105 2.706 5.782 4.413 -0.6334 -1.0496 -1.6832 40177TIP3 H277106 2.666 5.888 4.312 -1.3289 -0.6611 -1.0114 40178TIP3 OH277107 3.158 1.410 11.761 -0.0800 0.3716 -0.8215 40178TIP3 H177108 3.121 1.459 11.687 0.2563 1.4259 -0.3102 40178TIP3 H277109 3.164 1.474 11.831 0.0327 -0.5099 -0.0074 40179TIP3 OH277110 3.596 8.006 5.174 0.1723 -0.2599 0.4187 40179TIP3 H177111 3.685 8.041 5.172 0.1677 -0.2346 0.6271 40179TIP3 H277112 3.599 7.935 5.238 0.3010 -0.9783 -0.3615 40180TIP3 OH277113 5.641 10.208 2.916 0.0167 0.0577 -0.0352 40180TIP3 H177114 5.584 10.284 2.907 0.3156 0.2941 0.0544 40180TIP3 H277115 5.709 10.236 2.977 0.5439 -0.0331 -0.5729 40181TIP3 OH277116 6.982 9.815 12.718 0.4671 0.2761 0.2758 40181TIP3 H177117 6.899 9.831 12.763 0.5326 -3.0594 1.8391 40181TIP3 H277118 6.956 9.793 12.628 -0.1938 0.8481 0.3159 40182TIP3 OH277119 6.313 4.210 3.590 0.2801 -0.0429 0.3207 40182TIP3 H177120 6.280 4.267 3.659 -0.1100 2.1741 -1.5776 40182TIP3 H277121 6.289 4.121 3.618 2.1316 0.4301 4.0895 40183TIP3 OH277122 1.348 10.948 2.124 0.3527 0.0323 0.2267 40183TIP3 H177123 1.371 11.027 2.173 2.0662 0.7485 -1.5973 40183TIP3 H277124 1.332 10.979 2.035 1.2873 -1.6666 -0.5883 40184TIP3 OH277125 5.042 2.253 4.999 0.3439 -0.2208 -0.0116 40184TIP3 H177126 5.028 2.293 5.085 -1.8032 0.6596 -0.6870 40184TIP3 H277127 4.954 2.251 4.960 1.1701 -1.2019 -1.9319 40185TIP3 OH277128 3.233 1.127 10.396 -0.5032 -0.6674 -0.5899 40185TIP3 H177129 3.242 1.220 10.416 -3.5255 -0.6239 1.1913 40185TIP3 H277130 3.323 1.094 10.394 0.6218 1.4136 3.4363 40186TIP3 OH277131 7.707 2.408 1.595 -0.0984 0.3632 -0.3038 40186TIP3 H177132 7.721 2.314 1.602 0.6939 0.3609 -1.5569 40186TIP3 H277133 7.662 2.420 1.511 -0.9492 1.0367 0.2287 40187TIP3 OH277134 1.266 11.478 11.744 -0.6177 -0.5086 -0.5787 40187TIP3 H177135 1.263 11.383 11.728 -2.7882 -0.9052 1.5909 40187TIP3 H277136 1.332 11.488 11.813 -0.7514 -0.5179 -0.4485 40188TIP3 OH277137 5.490 7.484 0.532 -0.0739 0.8609 0.3073 40188TIP3 H177138 5.458 7.416 0.591 -0.5363 1.1320 0.3772 40188TIP3 H277139 5.419 7.497 0.469 0.4300 0.5471 -0.3379 40189TIP3 OH277140 5.818 3.185 0.097 -0.3150 -0.0426 -0.0653 40189TIP3 H177141 5.736 3.158 0.056 -0.2107 0.8472 -0.9061 40189TIP3 H277142 5.801 3.275 0.127 -0.0165 -0.2681 0.8268 40190TIP3 OH277143 4.832 0.400 3.327 0.2818 -0.4885 -0.1696 40190TIP3 H177144 4.796 0.445 3.251 0.5726 -0.9544 -0.5916 40190TIP3 H277145 4.841 0.468 3.394 -1.2859 -0.3405 -0.0786 40191TIP3 OH277146 5.696 6.628 0.408 -0.2517 0.1259 0.4550 40191TIP3 H177147 5.731 6.554 0.458 0.4608 0.6303 0.7165 40191TIP3 H277148 5.630 6.667 0.466 0.4405 0.5980 0.9329 40192TIP3 OH277149 0.166 2.014 11.122 -0.1804 0.3850 -0.3991 40192TIP3 H177150 0.198 2.052 11.203 -0.1546 -0.1762 -0.1418 40192TIP3 H277151 0.201 2.070 11.053 -1.5968 1.8774 0.0374 40193TIP3 OH277152 4.334 7.668 3.621 -0.2458 -0.2225 0.3846 40193TIP3 H177153 4.401 7.676 3.689 -0.7398 0.8650 0.7682 40193TIP3 H277154 4.317 7.574 3.615 0.9143 -0.4666 0.6576 40194TIP3 OH277155 1.696 0.188 3.495 -0.2785 0.4249 0.3130 40194TIP3 H177156 1.738 0.158 3.575 -1.0064 1.0793 0.9526 40194TIP3 H277157 1.701 0.283 3.499 0.9375 0.4562 -1.1219 40195TIP3 OH277158 10.208 8.862 2.726 0.1510 -0.1290 -0.1762 40195TIP3 H177159 10.189 8.830 2.638 1.9142 -0.7611 -0.3550 40195TIP3 H277160 10.121 8.879 2.764 -0.6521 -0.2476 -1.8638 40196TIP3 OH277161 4.421 9.124 11.354 -1.4971 0.8149 0.3245 40196TIP3 H177162 4.393 9.102 11.442 -2.7125 1.1734 0.0425 40196TIP3 H277163 4.371 9.202 11.331 -0.8667 0.9959 -0.5181 40197TIP3 OH277164 7.947 5.085 1.474 -0.5084 -0.2261 0.2233 40197TIP3 H177165 7.902 5.052 1.551 -1.1330 -0.6004 -0.2928 40197TIP3 H277166 7.980 5.007 1.429 1.4961 0.0693 1.0685 40198TIP3 OH277167 10.825 6.911 0.114 0.3250 -0.0163 -0.2226 40198TIP3 H177168 10.872 6.964 0.051 3.0496 1.4481 2.7737 40198TIP3 H277169 10.757 6.969 0.149 1.6208 0.7141 1.1854 40199TIP3 OH277170 9.001 0.186 12.728 -0.0649 0.1341 -0.1096 40199TIP3 H177171 8.969 0.269 12.693 0.5364 0.1507 -0.6333 40199TIP3 H277172 9.022 0.206 12.819 -1.4611 0.1387 0.2340 40200TIP3 OH277173 2.077 11.549 5.793 -0.2322 -0.1288 0.0122 40200TIP3 H177174 2.035 11.523 5.711 -0.4124 0.3409 -0.0445 40200TIP3 H277175 2.095 11.642 5.782 1.0280 -0.3556 -0.0538 40201TIP3 OH277176 3.213 4.178 -0.018 0.3128 -0.4520 -0.1202 40201TIP3 H177177 3.266 4.143 0.054 -1.1166 1.1097 1.8344 40201TIP3 H277178 3.138 4.119 -0.024 -0.4763 0.3764 0.9881 40202TIP3 OH277179 4.039 0.193 2.895 0.4616 0.0497 0.2523 40202TIP3 H177180 3.987 0.142 2.833 0.4912 1.6372 -1.1420 40202TIP3 H277181 4.121 0.210 2.849 0.7623 0.6813 0.9964 40203TIP3 OH277182 2.393 10.063 4.206 -0.1729 0.5424 -0.6127 40203TIP3 H177183 2.473 10.113 4.223 0.0658 -0.0526 0.0605 40203TIP3 H277184 2.374 10.079 4.114 1.3903 -0.2354 -1.1192 40204TIP3 OH277185 3.789 5.652 2.381 0.3492 0.5917 0.5172 40204TIP3 H177186 3.711 5.685 2.426 -0.7205 -1.0513 -0.0346 40204TIP3 H277187 3.757 5.579 2.329 1.9971 0.8806 -0.9871 40205TIP3 OH277188 2.907 5.861 0.963 0.3486 -0.4112 0.0811 40205TIP3 H177189 2.849 5.890 0.893 0.3844 0.3374 0.3474 40205TIP3 H277190 2.874 5.906 1.042 0.5602 -0.9139 0.4612 40206TIP3 OH277191 0.356 4.862 1.720 0.1142 0.3655 -0.6474 40206TIP3 H177192 0.386 4.930 1.780 -0.7035 -0.0648 0.2706 40206TIP3 H277193 0.436 4.817 1.693 0.4312 0.0261 0.7905 40207TIP3 OH277194 3.012 8.535 4.992 0.2215 -0.3431 -0.0942 40207TIP3 H177195 3.057 8.609 5.033 0.9638 -0.5219 -0.5569 40207TIP3 H277196 3.077 8.499 4.931 -0.8304 -0.1098 -1.3962 40208TIP3 OH277197 10.545 4.642 3.958 -0.7152 -0.3293 -0.0382 40208TIP3 H177198 10.635 4.670 3.972 -0.4873 -0.5961 -0.8731 40208TIP3 H277199 10.493 4.723 3.965 -0.3410 -0.0778 -0.1265 40209TIP3 OH277200 11.004 5.421 11.750 -0.2215 -0.0280 0.6387 40209TIP3 H177201 11.022 5.330 11.773 -1.3443 -0.6080 -0.6225 40209TIP3 H277202 10.936 5.448 11.811 -0.2189 -0.1911 0.7150 40210TIP3 OH277203 1.453 10.262 12.469 0.4857 0.3209 -0.0602 40210TIP3 H177204 1.546 10.269 12.493 0.4332 0.0995 0.2110 40210TIP3 H277205 1.442 10.171 12.441 0.5330 0.5648 -0.8848 40211TIP3 OH277206 3.556 9.204 5.110 -0.3137 -0.3957 0.2128 40211TIP3 H177207 3.615 9.250 5.050 0.0295 -0.9855 0.0896 40211TIP3 H277208 3.588 9.228 5.198 0.1594 -0.7613 0.1476 40212TIP3 OH277209 0.341 5.662 1.209 0.0951 0.1595 -0.6434 40212TIP3 H177210 0.391 5.740 1.231 0.8178 -0.5028 0.1246 40212TIP3 H277211 0.263 5.667 1.264 1.0565 -0.5985 0.8724 40213TIP3 OH277212 5.321 8.687 5.005 -0.0464 -0.1896 -0.0449 40213TIP3 H177213 5.308 8.695 4.910 -0.4231 0.7741 0.0802 40213TIP3 H277214 5.237 8.657 5.038 -0.8550 2.2510 0.2994 40214TIP3 OH277215 8.687 3.550 13.075 0.4875 -0.1518 0.4503 40214TIP3 H177216 8.781 3.570 13.078 0.7716 -1.2177 -0.6449 40214TIP3 H277217 8.668 3.512 13.162 1.6472 -2.1942 -0.1177 40215TIP3 OH277218 8.358 1.093 0.086 -0.4090 0.4195 -0.0267 40215TIP3 H177219 8.283 1.101 0.027 -1.0532 -0.1306 0.6853 40215TIP3 H277220 8.406 1.175 0.076 0.3594 -0.2574 -2.4101 40216TIP3 OH277221 7.383 0.541 0.429 0.3416 -0.6440 -0.1423 40216TIP3 H177222 7.424 0.458 0.455 0.8049 0.0866 1.5695 40216TIP3 H277223 7.425 0.563 0.346 1.2797 -1.4062 0.1107 40217TIP3 OH277224 4.248 3.098 3.141 -0.2610 -0.3723 0.0922 40217TIP3 H177225 4.327 3.045 3.132 1.1105 1.8007 -2.0403 40217TIP3 H277226 4.195 3.075 3.064 0.1463 0.9209 -0.6099 40218TIP3 OH277227 3.224 2.323 1.168 0.0740 0.7080 -0.0590 40218TIP3 H177228 3.295 2.306 1.105 -1.6207 0.2873 -1.9542 40218TIP3 H277229 3.148 2.279 1.131 -1.2722 1.3362 1.8009 40219TIP3 OH277230 1.994 2.653 3.983 0.3539 -0.4445 0.0725 40219TIP3 H177231 1.948 2.707 4.048 0.5075 -0.8591 0.5330 40219TIP3 H277232 2.065 2.709 3.952 -1.5205 0.9354 -2.0459 40220TIP3 OH277233 8.938 5.565 3.230 -0.0627 -0.3807 -0.0133 40220TIP3 H177234 9.030 5.558 3.254 0.2904 -0.9054 -1.4143 40220TIP3 H277235 8.913 5.477 3.202 -0.9099 -0.1812 0.0751 40221TIP3 OH277236 5.685 10.954 5.049 0.1658 0.1901 0.2111 40221TIP3 H177237 5.621 11.017 5.083 0.6871 -0.1978 2.0708 40221TIP3 H277238 5.684 10.883 5.113 1.7700 -0.2538 -0.2164 40222TIP3 OH277239 1.511 4.988 3.132 -0.5300 -0.0094 0.6327 40222TIP3 H177240 1.584 4.931 3.110 -0.4952 0.3045 -0.0950 40222TIP3 H277241 1.528 5.016 3.222 1.0235 1.2225 0.0053 40223TIP3 OH277242 3.900 7.723 0.337 -0.1704 0.2045 -0.2119 40223TIP3 H177243 3.960 7.695 0.407 -1.4874 -0.5192 0.6855 40223TIP3 H277244 3.906 7.818 0.337 1.8496 0.1186 -0.9707 40224TIP3 OH277245 8.650 6.080 2.586 0.1548 -0.6346 0.3115 40224TIP3 H177246 8.716 6.124 2.533 -1.3340 0.0425 -1.0342 40224TIP3 H277247 8.582 6.146 2.599 -2.3434 -2.5175 -2.1028 40225TIP3 OH277248 6.785 5.106 2.247 0.3607 -0.3885 0.0012 40225TIP3 H177249 6.699 5.131 2.215 0.2312 -1.3711 -0.4535 40225TIP3 H277250 6.846 5.145 2.185 0.2895 0.8815 0.7030 40226TIP3 OH277251 3.493 7.035 2.018 -0.5514 -0.1217 -0.2940 40226TIP3 H177252 3.559 6.970 1.996 0.0140 0.6994 -1.1506 40226TIP3 H277253 3.439 7.041 1.939 -0.9972 -0.0137 0.0139 40227TIP3 OH277254 7.718 9.452 0.015 0.1813 0.4704 -0.4391 40227TIP3 H177255 7.753 9.427 -0.070 -1.1989 0.7797 -1.1242 40227TIP3 H277256 7.793 9.489 0.062 0.7042 1.5249 -2.0041 40228TIP3 OH277257 7.619 5.958 4.579 0.0599 0.0336 0.1406 40228TIP3 H177258 7.692 5.910 4.617 -0.1001 0.8577 1.5530 40228TIP3 H277259 7.542 5.906 4.603 0.1240 -0.7319 -1.1836 40229TIP3 OH277260 10.669 10.661 1.516 0.0890 -0.6764 0.2824 40229TIP3 H177261 10.749 10.645 1.567 1.6106 -0.6237 -1.9404 40229TIP3 H277262 10.659 10.756 1.519 0.0083 -0.6948 0.6954 40230TIP3 OH277263 5.743 5.230 10.078 0.3013 -0.5237 -0.9004 40230TIP3 H177264 5.756 5.150 10.026 0.2500 -0.9393 -0.2909 40230TIP3 H277265 5.727 5.198 10.167 -0.3220 0.1436 -0.7609 40231TIP3 OH277266 5.259 3.826 4.180 0.1747 -0.7521 -0.3751 40231TIP3 H177267 5.173 3.860 4.204 0.4625 1.9020 -2.5798 40231TIP3 H277268 5.241 3.742 4.138 -1.5973 0.4538 -2.2122 40232TIP3 OH277269 5.427 9.074 11.168 -0.4674 0.0934 -0.1441 40232TIP3 H177270 5.507 9.069 11.116 -1.3605 -0.9086 -1.5105 40232TIP3 H277271 5.451 9.038 11.253 1.2116 2.3979 0.4583 40233TIP3 OH277272 0.192 6.824 9.876 0.3938 0.7371 0.0698 40233TIP3 H177273 0.106 6.831 9.915 -0.6568 -0.2881 -1.9020 40233TIP3 H277274 0.222 6.735 9.899 0.9514 1.0825 0.7369 40234TIP3 OH277275 10.956 3.407 9.901 0.0443 0.7157 -0.2635 40234TIP3 H177276 11.027 3.406 9.965 -0.3250 0.4446 0.1471 40234TIP3 H277277 10.917 3.494 9.908 0.1811 0.7801 -0.3140 40235TIP3 OH277278 10.591 5.939 10.046 -0.1691 0.1818 0.2225 40235TIP3 H177279 10.503 5.916 10.017 -0.0996 -0.1898 0.2973 40235TIP3 H277280 10.579 6.011 10.107 -0.1384 2.9027 -2.7197 40236TIP3 OH277281 1.832 6.705 4.077 -0.2647 -0.4094 -0.6343 40236TIP3 H177282 1.844 6.620 4.033 0.0571 0.2795 -1.9487 40236TIP3 H277283 1.921 6.734 4.098 -0.3130 -0.0252 -0.9523 40237TIP3 OH277284 9.414 3.077 12.731 0.0321 0.2826 0.3522 40237TIP3 H177285 9.343 3.140 12.720 -1.2432 -1.4160 -1.7199 40237TIP3 H277286 9.377 3.006 12.783 0.3510 -0.4107 -0.3538 40238TIP3 OH277287 11.241 10.712 4.074 0.5717 -0.7525 0.3491 40238TIP3 H177288 11.244 10.660 4.154 -0.2965 -0.2903 0.6943 40238TIP3 H277289 11.224 10.648 4.004 -1.8894 -0.8150 0.9336 40239TIP3 OH277290 7.195 3.074 2.603 -0.7528 0.3666 -0.6836 40239TIP3 H177291 7.260 3.143 2.619 -1.8778 1.4695 -0.7071 40239TIP3 H277292 7.111 3.121 2.597 -1.6081 -1.0484 -0.3158 40240TIP3 OH277293 10.639 5.061 0.813 0.1495 -0.2574 -0.8033 40240TIP3 H177294 10.655 5.141 0.862 0.0321 -1.3244 1.0475 40240TIP3 H277295 10.716 5.006 0.829 -0.7671 -1.4061 -0.1293 40241TIP3 OH277296 10.322 2.519 1.732 -0.1338 0.6770 0.1941 40241TIP3 H177297 10.380 2.547 1.661 -0.1951 1.2034 0.3484 40241TIP3 H277298 10.367 2.547 1.812 0.0415 -0.1076 0.3796 40242TIP3 OH277299 8.406 7.008 3.380 0.3113 0.3502 -0.0707 40242TIP3 H177300 8.477 6.984 3.440 -0.8063 0.6606 1.4423 40242TIP3 H277301 8.334 7.033 3.438 -1.4203 -1.0296 -1.5207 40243TIP3 OH277302 2.348 0.817 3.971 0.0223 0.0414 0.6322 40243TIP3 H177303 2.359 0.904 4.009 -0.3982 0.0885 0.6487 40243TIP3 H277304 2.254 0.809 3.956 0.1937 0.1092 -0.6013 40244TIP3 OH277305 7.543 3.585 2.234 0.1069 -0.2644 -0.0381 40244TIP3 H177306 7.575 3.539 2.155 -1.3476 -0.7437 -0.3761 40244TIP3 H277307 7.560 3.677 2.216 0.6399 -0.4444 -0.5085 40245TIP3 OH277308 3.223 4.958 0.757 0.1803 0.3643 0.1632 40245TIP3 H177309 3.238 4.954 0.852 -0.7209 -0.4890 0.2842 40245TIP3 H277310 3.296 5.010 0.724 1.6859 -1.0508 1.0922 40246TIP3 OH277311 10.025 4.415 3.460 -0.4008 -0.4386 -0.4407 40246TIP3 H177312 10.023 4.320 3.452 0.6342 -0.5216 0.0622 40246TIP3 H277313 10.006 4.447 3.373 -1.2871 -1.0957 -0.5011 40247TIP3 OH277314 9.667 3.407 4.320 0.5871 -0.2875 0.3024 40247TIP3 H177315 9.746 3.374 4.364 0.2172 -0.8929 0.5249 40247TIP3 H277316 9.598 3.346 4.345 0.1145 0.0445 -0.1624 40248TIP3 OH277317 7.739 9.194 3.685 0.0714 -0.3063 0.1538 40248TIP3 H177318 7.814 9.250 3.667 -0.7772 0.3141 -1.6938 40248TIP3 H277319 7.720 9.209 3.778 0.7428 1.4187 0.0592 40249TIP3 OH277320 6.661 2.213 2.330 -0.4414 -0.6425 -0.2182 40249TIP3 H177321 6.584 2.239 2.280 -0.0158 -0.0186 -0.5603 40249TIP3 H277322 6.689 2.293 2.375 0.1175 -0.8114 -0.2545 40250TIP3 OH277323 2.241 5.740 11.082 -0.9056 0.3410 0.1398 40250TIP3 H177324 2.295 5.815 11.057 -0.4310 0.1626 0.6000 40250TIP3 H277325 2.183 5.775 11.150 -1.3894 0.5368 -0.3658 40251TIP3 OH277326 7.840 6.369 3.308 -0.0282 -0.4592 0.4690 40251TIP3 H177327 7.819 6.277 3.294 0.5814 -0.5030 -0.2101 40251TIP3 H277328 7.897 6.370 3.384 0.1664 -0.6688 0.3260 40252TIP3 OH277329 7.709 10.353 2.953 0.8193 0.0503 0.2911 40252TIP3 H177330 7.643 10.370 2.885 1.1092 0.0328 0.0033 40252TIP3 H277331 7.787 10.401 2.923 1.1616 -0.5096 0.2634 40253TIP3 OH277332 0.366 11.202 4.103 0.2590 -0.2913 0.7103 40253TIP3 H177333 0.455 11.170 4.088 0.5248 0.3916 0.7902 40253TIP3 H277334 0.336 11.154 4.181 1.2088 0.7294 1.7432 40254TIP3 OH277335 2.379 3.310 2.850 0.4489 -0.1125 0.1622 40254TIP3 H177336 2.410 3.307 2.759 -1.2734 2.1205 -0.5911 40254TIP3 H277337 2.304 3.250 2.851 -1.0348 1.6337 -0.6144 40255TIP3 OH277338 7.007 10.864 3.669 0.2946 -0.2322 -0.2408 40255TIP3 H177339 6.976 10.790 3.615 0.5189 -1.4795 1.2828 40255TIP3 H277340 6.937 10.929 3.661 -0.3217 -0.9453 -0.9344 40256TIP3 OH277341 8.042 9.891 2.961 0.5156 0.3586 0.0791 40256TIP3 H177342 8.039 9.871 2.868 -1.0147 -1.1756 0.3950 40256TIP3 H277343 7.975 9.959 2.974 0.7630 0.6074 0.0553 40257TIP3 OH277344 9.741 1.988 1.500 -0.0766 0.2981 -0.1025 40257TIP3 H177345 9.703 2.074 1.516 1.1268 0.9056 -0.3736 40257TIP3 H277346 9.750 1.983 1.405 1.0078 0.4048 -0.0178 40258TIP3 OH277347 9.985 7.342 11.829 -0.1531 0.2651 0.0955 40258TIP3 H177348 9.964 7.434 11.819 0.2727 0.5638 1.6249 40258TIP3 H277349 9.903 7.300 11.854 -0.2045 0.3612 0.0856 40259TIP3 OH277350 6.561 10.535 4.751 -0.3024 -0.0091 -0.0489 40259TIP3 H177351 6.519 10.618 4.773 -2.8068 -1.2812 0.3624 40259TIP3 H277352 6.518 10.471 4.808 2.4785 -1.4634 0.6165 40260TIP3 OH277353 7.499 8.109 3.361 0.3297 -0.0245 0.2087 40260TIP3 H177354 7.564 8.120 3.431 2.0624 -0.3592 -1.2536 40260TIP3 H277355 7.550 8.078 3.286 -1.2628 1.2346 -1.5123 40261TIP3 OH277356 4.344 7.820 4.028 -0.4242 0.6856 -0.5674 40261TIP3 H177357 4.266 7.785 3.984 -0.6103 -0.1056 0.3550 40261TIP3 H277358 4.417 7.795 3.971 -0.3120 -2.9557 0.8756 40262TIP3 OH277359 6.129 6.777 0.512 -0.1766 -0.3535 0.0821 40262TIP3 H177360 6.075 6.708 0.473 -0.0070 0.5978 -1.9585 40262TIP3 H277361 6.105 6.776 0.605 -1.8455 -1.6149 -0.3094 40263TIP3 OH277362 0.685 5.739 13.153 -0.3912 0.0821 0.2442 40263TIP3 H177363 0.613 5.676 13.156 -0.8482 0.6126 0.4455 40263TIP3 H277364 0.648 5.816 13.111 0.1556 0.2416 0.0464 40264TIP3 OH277365 2.522 11.199 2.020 0.2594 -0.2546 -0.2591 40264TIP3 H177366 2.534 11.293 2.034 -1.4469 0.1076 -0.9506 40264TIP3 H277367 2.596 11.173 1.965 0.3931 0.8216 -0.6149 40265TIP3 OH277368 5.868 5.243 1.041 0.1581 0.4228 0.4728 40265TIP3 H177369 5.828 5.217 0.958 -1.9564 2.8922 0.5847 40265TIP3 H277370 5.875 5.162 1.090 0.3692 -0.9295 -1.6524 40266TIP3 OH277371 7.002 9.554 3.979 0.5596 -0.0428 -0.7954 40266TIP3 H177372 7.052 9.524 3.903 -0.4780 1.1220 -1.9852 40266TIP3 H277373 6.951 9.628 3.947 -2.4470 -1.5340 0.1382 40267TIP3 OH277374 5.728 2.869 3.854 -0.1428 0.4771 0.6994 40267TIP3 H177375 5.684 2.810 3.793 1.2594 -0.3109 0.4064 40267TIP3 H277376 5.718 2.956 3.815 0.1438 0.0656 -0.3152 40268TIP3 OH277377 3.749 9.989 3.832 -0.3910 -0.7169 -0.6400 40268TIP3 H177378 3.703 9.946 3.760 -0.7849 -1.2920 -0.0498 40268TIP3 H277379 3.705 9.958 3.911 -0.6571 0.7201 -0.1811 40269TIP3 OH277380 0.325 11.052 0.551 -0.2190 0.5227 -0.5335 40269TIP3 H177381 0.364 11.001 0.480 3.4223 1.5209 0.5273 40269TIP3 H277382 0.339 10.998 0.629 -1.3866 0.7827 -0.1191 40270TIP3 OH277383 7.164 5.430 2.307 0.1993 -0.2334 -0.0736 40270TIP3 H177384 7.130 5.518 2.320 -0.4637 -0.6178 0.8794 40270TIP3 H277385 7.205 5.433 2.220 -0.8782 0.6733 -0.5675 40271TIP3 OH277386 8.787 4.492 4.093 -0.2240 0.5799 -0.1857 40271TIP3 H177387 8.818 4.401 4.090 -2.9381 -0.4625 0.5111 40271TIP3 H277388 8.834 4.531 4.167 -0.2598 -0.7830 0.5912 40272TIP3 OH277389 2.776 0.571 1.914 0.7262 0.2346 -0.2291 40272TIP3 H177390 2.862 0.530 1.924 0.3252 -0.9362 -1.3147 40272TIP3 H277391 2.718 0.522 1.972 0.2873 -0.6438 -1.3755 40273TIP3 OH277392 9.364 7.217 3.527 -0.1247 0.2336 -0.2793 40273TIP3 H177393 9.397 7.129 3.508 0.0065 -0.3859 2.3871 40273TIP3 H277394 9.414 7.245 3.603 -1.3659 1.9327 -0.0328 40274TIP3 OH277395 5.027 11.224 9.244 -0.1211 0.6156 0.1239 40274TIP3 H177396 5.123 11.226 9.251 -0.1641 -0.7069 1.7602 40274TIP3 H277397 5.001 11.316 9.239 1.2095 1.0026 -0.0586 40275TIP3 OH277398 2.713 5.007 2.213 0.3813 0.1346 -0.0927 40275TIP3 H177399 2.750 5.084 2.256 -0.5772 1.4277 -1.4570 40275TIP3 H277400 2.669 4.959 2.283 2.2967 -0.0385 1.0613 40276TIP3 OH277401 0.855 4.098 11.656 -0.1322 0.1531 -0.1516 40276TIP3 H177402 0.930 4.045 11.630 0.6236 0.8938 0.4811 40276TIP3 H277403 0.821 4.133 11.574 -0.3483 -0.9065 -0.5293 40277TIP3 OH277404 4.892 10.007 13.155 -1.0003 -0.2529 -0.3023 40277TIP3 H177405 4.839 10.024 13.233 0.1928 1.8565 0.1313 40277TIP3 H277406 4.982 10.004 13.188 -0.6573 -1.6577 -1.3066 40278TIP3 OH277407 5.479 11.332 4.128 0.5902 -0.3692 -0.4603 40278TIP3 H177408 5.541 11.376 4.070 1.8572 -1.2715 0.1676 40278TIP3 H277409 5.434 11.269 4.071 0.0415 0.4517 -0.9662 40279TIP3 OH277410 8.639 9.837 12.688 -0.3422 -0.9454 -1.0175 40279TIP3 H177411 8.666 9.897 12.619 -0.2105 -1.3014 -1.2768 40279TIP3 H277412 8.551 9.867 12.712 -0.0924 -0.3599 -0.8139 40280TIP3 OH277413 5.675 8.161 1.650 0.4564 -0.2985 0.6640 40280TIP3 H177414 5.667 8.248 1.689 -2.1287 0.3705 -1.0520 40280TIP3 H277415 5.745 8.169 1.586 -0.9457 1.1719 -0.7965 40281TIP3 OH277416 11.158 0.711 4.597 -0.1825 0.8231 -0.1331 40281TIP3 H177417 11.164 0.616 4.595 0.6054 0.8475 0.5720 40281TIP3 H277418 11.153 0.733 4.690 0.2734 1.4980 -0.2627 40282TIP3 OH277419 7.533 8.157 11.930 0.0633 0.7537 0.1646 40282TIP3 H177420 7.609 8.206 11.900 0.8457 0.0903 0.9986 40282TIP3 H277421 7.527 8.082 11.872 -0.3205 1.1154 -0.2692 40283TIP3 OH277422 0.367 4.029 1.397 0.2202 0.1130 0.6804 40283TIP3 H177423 0.277 4.016 1.428 0.1094 0.2933 0.4307 40283TIP3 H277424 0.381 4.123 1.404 -1.1655 0.8273 -3.5282 40284TIP3 OH277425 0.609 7.736 3.853 0.0592 -0.0484 -0.4159 40284TIP3 H177426 0.518 7.758 3.875 0.0927 1.3329 -1.5349 40284TIP3 H277427 0.660 7.811 3.885 0.7428 -0.5370 -0.3394 40285TIP3 OH277428 1.583 5.424 10.101 -0.2545 0.6326 0.3269 40285TIP3 H177429 1.548 5.349 10.148 -0.6063 1.1844 0.9646 40285TIP3 H277430 1.648 5.461 10.160 -0.9692 1.5579 0.5539 40286TIP3 OH277431 9.759 7.600 3.694 -0.2325 0.0829 -0.2734 40286TIP3 H177432 9.825 7.656 3.736 -1.2292 0.0703 1.4081 40286TIP3 H277433 9.808 7.552 3.627 0.8194 2.3468 -1.2287 40287TIP3 OH277434 0.109 6.873 0.347 -1.2201 -0.5419 0.1945 40287TIP3 H177435 0.147 6.917 0.271 -2.1195 -0.7855 -0.4132 40287TIP3 H277436 0.027 6.835 0.315 -2.3938 0.6310 1.6167 40288TIP3 OH277437 9.129 1.043 11.980 -0.0786 0.0814 0.1349 40288TIP3 H177438 9.102 1.076 12.065 -0.6580 -1.5414 0.6287 40288TIP3 H277439 9.066 1.081 11.918 -0.6264 0.0287 0.6532 40289TIP3 OH277440 0.391 10.414 11.141 0.0634 0.1093 0.0603 40289TIP3 H177441 0.438 10.377 11.066 0.5509 0.4669 0.1826 40289TIP3 H277442 0.456 10.469 11.185 -0.0580 -0.5692 1.0948 40290TIP3 OH277443 4.330 3.497 4.421 0.0648 -0.1890 -0.3566 40290TIP3 H177444 4.272 3.473 4.349 0.3930 -0.8569 -0.4103 40290TIP3 H277445 4.361 3.413 4.456 1.9332 0.1501 -1.1022 40291TIP3 OH277446 3.151 10.526 13.347 -0.3316 0.4234 0.0701 40291TIP3 H177447 3.056 10.528 13.355 -0.3745 0.8113 -0.4546 40291TIP3 H277448 3.168 10.558 13.258 0.3556 1.7037 0.6424 40292TIP3 OH277449 0.425 8.253 11.652 0.3232 0.4662 0.0556 40292TIP3 H177450 0.453 8.166 11.679 -0.2144 0.3722 0.3155 40292TIP3 H277451 0.459 8.312 11.719 0.3207 0.4072 0.1082 40293TIP3 OH277452 3.561 3.759 13.581 0.0611 -0.9344 -0.2075 40293TIP3 H177453 3.564 3.721 13.494 1.7714 -3.1655 0.7184 40293TIP3 H277454 3.495 3.707 13.628 0.3458 -0.8605 0.2849 40294TIP3 OH277455 4.804 7.393 4.481 -0.5054 0.5422 0.2572 40294TIP3 H177456 4.796 7.322 4.545 1.6570 -0.3680 -0.4132 40294TIP3 H277457 4.882 7.441 4.509 0.5872 0.0238 -1.7230 40295TIP3 OH277458 7.562 1.075 10.147 -0.1997 -0.1274 -0.2463 40295TIP3 H177459 7.503 1.030 10.208 1.3310 -2.7848 -0.5659 40295TIP3 H277460 7.646 1.080 10.194 0.2052 0.5907 -1.0162 40296TIP3 OH277461 5.167 10.029 2.287 -0.1296 -0.0626 0.0796 40296TIP3 H177462 5.126 9.956 2.242 -3.3726 0.9012 1.1654 40296TIP3 H277463 5.108 10.103 2.272 1.1237 1.4371 1.9913 40297TIP3 OH277464 3.355 5.061 13.001 0.1906 0.2509 -0.2311 40297TIP3 H177465 3.311 5.109 12.931 -0.2972 0.4789 0.2207 40297TIP3 H277466 3.345 5.118 13.078 0.9752 0.1448 -0.0420 40298TIP3 OH277467 3.027 7.270 0.218 0.2094 0.1028 0.0952 40298TIP3 H177468 3.014 7.365 0.222 -0.3815 0.0654 -0.8235 40298TIP3 H277469 2.966 7.235 0.283 1.3070 0.4115 1.3320 40299TIP3 OH277470 6.572 0.728 13.320 -0.7885 0.6082 0.1955 40299TIP3 H177471 6.575 0.634 13.334 -0.3523 0.2981 -1.7022 40299TIP3 H277472 6.615 0.741 13.236 -0.6367 2.5391 0.5276 40300TIP3 OH277473 1.632 8.007 0.883 -0.6306 0.1383 -0.3979 40300TIP3 H177474 1.634 8.036 0.975 0.5795 -0.2035 -0.2899 40300TIP3 H277475 1.541 8.019 0.856 -0.8186 1.1401 0.5625 40301TIP3 OH277476 10.616 4.674 1.154 0.0899 -0.3928 -0.4944 40301TIP3 H177477 10.674 4.688 1.228 0.1355 0.4140 -0.6743 40301TIP3 H277478 10.612 4.759 1.110 1.2641 -1.2272 -2.2961 40302TIP3 OH277479 7.067 5.984 2.489 0.0300 0.1559 0.0404 40302TIP3 H177480 6.991 6.038 2.512 -0.0457 0.0133 0.1244 40302TIP3 H277481 7.131 6.047 2.455 0.4140 0.4882 1.2922 40303TIP3 OH277482 3.639 2.781 4.598 -0.6072 -0.2265 0.5345 40303TIP3 H177483 3.660 2.738 4.515 -1.4228 2.9764 -1.5061 40303TIP3 H277484 3.724 2.795 4.640 -0.1789 -1.8968 0.3159 40304TIP3 OH277485 7.646 1.480 1.985 0.5262 0.6447 0.0110 40304TIP3 H177486 7.626 1.562 2.031 -1.0261 -0.2527 1.0016 40304TIP3 H277487 7.737 1.461 2.009 0.0026 0.6082 2.1600 40305TIP3 OH277488 5.958 4.803 2.064 0.1810 -0.0833 -0.7047 40305TIP3 H177489 5.966 4.774 2.156 -0.0170 1.1707 -0.2794 40305TIP3 H277490 6.011 4.740 2.015 -0.3524 -1.2476 0.1694 40306TIP3 OH277491 2.919 1.526 3.448 -0.0717 -0.2066 -0.2752 40306TIP3 H177492 2.909 1.437 3.414 -0.4502 0.2236 -1.3517 40306TIP3 H277493 2.942 1.578 3.371 -3.2262 1.2273 -0.3913 40307TIP3 OH277494 10.697 10.975 11.893 -0.4998 0.3569 -0.1828 40307TIP3 H177495 10.743 11.041 11.945 -0.5986 1.3022 -1.2555 40307TIP3 H277496 10.750 10.896 11.903 -0.1650 0.6965 0.8174 40308TIP3 OH277497 5.903 7.849 1.429 0.6168 -0.4683 -0.2206 40308TIP3 H177498 5.963 7.906 1.477 -0.4527 0.8112 -0.3418 40308TIP3 H277499 5.819 7.860 1.474 0.4294 -2.1579 -0.1018 40309TIP3 OH277500 3.556 9.281 2.408 -0.1366 -0.0647 -0.3045 40309TIP3 H177501 3.530 9.282 2.315 -1.2936 0.7256 0.0076 40309TIP3 H277502 3.504 9.351 2.448 2.1594 1.2827 0.4714 40310TIP3 OH277503 0.703 7.278 3.952 0.5476 0.4989 -0.2550 40310TIP3 H177504 0.696 7.312 4.041 -0.1832 0.9654 -0.4772 40310TIP3 H277505 0.633 7.323 3.904 0.6708 -0.0505 -0.9652 40311TIP3 OH277506 10.157 7.475 2.318 -0.1431 -0.4584 -0.1494 40311TIP3 H177507 10.076 7.486 2.368 1.5313 -2.2697 3.3532 40311TIP3 H277508 10.162 7.381 2.302 2.3799 -0.8265 2.0881 40312TIP3 OH277509 10.312 4.004 3.503 -0.2726 -0.0155 0.0501 40312TIP3 H177510 10.384 4.049 3.458 -0.0045 0.3846 0.8642 40312TIP3 H277511 10.352 3.963 3.579 -1.0971 1.2945 1.2405 40313TIP3 OH277512 9.659 3.536 1.496 0.2186 -0.4522 0.0693 40313TIP3 H177513 9.694 3.547 1.585 0.2290 -1.5691 0.2284 40313TIP3 H277514 9.723 3.579 1.439 0.9106 -0.8747 0.5082 40314TIP3 OH277515 10.705 8.184 2.701 0.0686 0.5886 0.3334 40314TIP3 H177516 10.776 8.174 2.638 0.6193 2.8020 0.5343 40314TIP3 H277517 10.693 8.096 2.738 1.4895 -0.1895 -0.9566 40315TIP3 OH277518 5.785 3.362 3.941 -0.1320 0.2190 0.8062 40315TIP3 H177519 5.854 3.342 3.878 -0.6653 2.6704 -0.6878 40315TIP3 H277520 5.704 3.336 3.898 -0.3373 -0.3079 1.4985 40316TIP3 OH277521 4.480 9.757 4.353 -0.1516 -0.1158 0.0372 40316TIP3 H177522 4.565 9.797 4.369 1.1183 -1.8918 -1.8545 40316TIP3 H277523 4.464 9.769 4.260 -0.8465 -1.8207 -0.0995 40317TIP3 OH277524 4.048 9.576 2.817 -0.0485 -0.2781 0.6378 40317TIP3 H177525 4.121 9.605 2.871 -0.3609 -0.2337 1.0500 40317TIP3 H277526 4.088 9.539 2.738 0.4175 -0.3503 0.9053 40318TIP3 OH277527 8.483 8.340 4.862 0.5734 -0.2456 0.4075 40318TIP3 H177528 8.552 8.397 4.829 0.1542 -0.2137 -0.4323 40318TIP3 H277529 8.403 8.370 4.818 -0.0911 0.0558 1.7499 40319TIP3 OH277530 8.225 10.705 3.189 -0.1277 0.0820 0.0980 40319TIP3 H177531 8.174 10.625 3.180 -0.7163 0.6024 -1.4344 40319TIP3 H277532 8.274 10.712 3.107 1.6826 0.1112 1.1268 40320TIP3 OH277533 11.563 9.419 11.644 -0.3875 -0.6342 0.2112 40320TIP3 H177534 11.652 9.430 11.612 -0.0921 -0.6617 0.9843 40320TIP3 H277535 11.516 9.377 11.573 0.2021 -0.5528 -0.2307 40321TIP3 OH277536 3.498 5.216 4.206 -0.1986 -0.0471 -0.0629 40321TIP3 H177537 3.497 5.123 4.184 2.6541 0.1240 -1.3817 40321TIP3 H277538 3.420 5.252 4.164 0.9950 -1.1214 -3.4669 40322TIP3 OH277539 2.754 10.967 4.521 -0.0044 -0.6503 0.0972 40322TIP3 H177540 2.699 10.889 4.513 0.0674 -0.5665 -1.5475 40322TIP3 H277541 2.778 10.989 4.431 -0.5997 1.6993 0.4475 40323TIP3 OH277542 10.030 4.857 3.527 0.0749 -0.5574 -0.2645 40323TIP3 H177543 9.960 4.923 3.532 -1.0212 -1.7147 0.1573 40323TIP3 H277544 9.988 4.776 3.557 1.4765 -1.3854 -0.4954 40324TIP3 OH277545 10.432 2.893 13.396 -0.4489 -0.4790 -0.1251 40324TIP3 H177546 10.424 2.979 13.353 -0.2036 0.3672 1.4441 40324TIP3 H277547 10.409 2.910 13.487 3.5437 -1.1325 1.2054 40325TIP3 OH277548 10.844 9.157 3.647 -0.1666 -0.3607 -0.1843 40325TIP3 H177549 10.893 9.075 3.658 0.1635 -0.0748 0.5518 40325TIP3 H277550 10.868 9.210 3.724 -1.8215 -0.3025 0.3436 40326TIP3 OH277551 11.357 6.154 11.648 -0.5362 -0.4298 0.3267 40326TIP3 H177552 11.404 6.206 11.583 -2.8379 0.3135 -0.8740 40326TIP3 H277553 11.390 6.185 11.733 -0.1161 1.2930 -0.4252 40327TIP3 OH277554 1.873 0.928 3.745 0.0656 -0.4295 0.0839 40327TIP3 H177555 1.864 0.994 3.813 0.5907 1.4423 -1.5804 40327TIP3 H277556 1.959 0.943 3.707 -0.2858 -1.2730 -1.1242 40328TIP3 OH277557 10.408 0.506 4.165 -0.5056 -0.2350 -0.3169 40328TIP3 H177558 10.468 0.469 4.100 -0.6271 0.0218 -0.5815 40328TIP3 H277559 10.325 0.514 4.119 -0.2259 1.3608 -0.6292 40329TIP3 OH277560 1.358 11.184 1.397 -0.4796 0.2933 -0.7763 40329TIP3 H177561 1.383 11.208 1.486 1.0986 3.9824 -2.0012 40329TIP3 H277562 1.281 11.236 1.378 -1.1369 -0.8683 -1.4296 40330TIP3 OH277563 8.343 7.940 2.926 0.1783 -0.3033 0.2228 40330TIP3 H177564 8.332 7.915 3.018 -0.4960 0.7358 0.4412 40330TIP3 H277565 8.281 8.012 2.914 -1.2893 -1.7768 -1.5970 40331TIP3 OH277566 7.164 5.989 1.222 -0.1294 0.9487 -0.7359 40331TIP3 H177567 7.089 5.932 1.210 -1.0725 1.7216 1.0207 40331TIP3 H277568 7.184 5.982 1.316 2.7676 -0.1452 -1.3328 40332TIP3 OH277569 1.938 8.491 0.818 -0.3431 0.1786 -0.0209 40332TIP3 H177570 1.976 8.477 0.905 -0.3024 1.6618 0.2390 40332TIP3 H277571 1.918 8.403 0.786 -0.7856 -0.3903 1.6867 40333TIP3 OH277572 11.149 8.429 1.104 -0.0269 0.6622 0.0389 40333TIP3 H177573 11.142 8.390 1.191 -0.4636 1.4554 0.3718 40333TIP3 H277574 11.243 8.434 1.087 0.0673 0.6594 0.5442 40334TIP3 OH277575 6.814 10.400 2.036 -0.2034 -0.2789 -0.0833 40334TIP3 H177576 6.812 10.321 2.090 0.3617 -0.9064 -0.9548 40334TIP3 H277577 6.857 10.466 2.091 -0.8449 -0.5222 0.7180 40335TIP3 OH277578 3.035 11.607 12.337 0.3868 -0.4699 -0.3403 40335TIP3 H177579 2.986 11.547 12.392 -0.7784 1.0169 0.3359 40335TIP3 H277580 3.028 11.692 12.382 1.7377 0.2417 -1.3745 40336TIP3 OH277581 4.941 8.231 12.817 -0.1064 0.1420 0.2460 40336TIP3 H177582 5.016 8.181 12.851 0.0513 0.5617 0.5277 40336TIP3 H277583 4.915 8.184 12.738 1.4410 0.8449 -0.7392 40337TIP3 OH277584 1.332 6.622 1.609 0.5022 -0.4056 -0.1751 40337TIP3 H177585 1.392 6.591 1.677 -0.0101 -1.3379 -0.1324 40337TIP3 H277586 1.389 6.647 1.536 0.9495 -1.2628 -0.1259 40338TIP3 OH277587 6.845 6.971 10.867 -0.7227 -0.1475 -0.1544 40338TIP3 H177588 6.848 6.906 10.936 0.7670 1.5313 1.4785 40338TIP3 H277589 6.786 7.039 10.900 0.8737 1.2094 0.0283 40339TIP3 OH277590 7.447 4.908 1.030 -0.6377 -0.4494 -0.2682 40339TIP3 H177591 7.359 4.945 1.044 -0.3569 -0.1933 0.9425 40339TIP3 H277592 7.485 4.903 1.118 0.9447 0.3863 -0.8616 40340TIP3 OH277593 4.943 9.539 2.687 0.2266 0.1852 0.2125 40340TIP3 H177594 4.990 9.611 2.728 -0.3353 -0.3179 1.8221 40340TIP3 H277595 5.008 9.496 2.632 0.6938 1.6021 -0.4042 40341TIP3 OH277596 9.694 3.095 12.362 0.4573 -0.6901 -0.6784 40341TIP3 H177597 9.690 3.042 12.442 -1.3763 -1.0461 -0.9567 40341TIP3 H277598 9.760 3.162 12.381 0.3920 -1.0517 0.9618 40342TIP3 OH277599 8.012 4.844 3.842 0.2432 0.2318 1.0616 40342TIP3 H177600 8.079 4.877 3.903 -0.0334 1.8147 0.5435 40342TIP3 H277601 7.931 4.845 3.892 0.1057 1.0542 0.8322 40343TIP3 OH277602 11.549 4.871 13.077 -0.9519 0.0036 0.1259 40343TIP3 H177603 11.629 4.845 13.031 -0.6775 1.5118 -0.2814 40343TIP3 H277604 11.497 4.791 13.079 0.3491 -0.8860 -0.0367 40344TIP3 OH277605 7.205 6.076 3.340 -0.8062 -0.7703 0.3045 40344TIP3 H177606 7.254 6.033 3.270 0.0788 0.8297 -0.1019 40344TIP3 H277607 7.266 6.080 3.414 -0.4079 0.8255 -0.0608 40345TIP3 OH277608 10.321 2.857 2.736 -0.4920 0.8917 -0.3570 40345TIP3 H177609 10.356 2.867 2.647 2.9294 1.7340 0.9422 40345TIP3 H277610 10.284 2.768 2.737 -3.8294 1.9892 -3.4713 40346TIP3 OH277611 0.807 1.230 9.119 0.3080 0.6408 -0.0117 40346TIP3 H177612 0.840 1.315 9.146 -0.2959 0.5344 1.1030 40346TIP3 H277613 0.715 1.245 9.097 0.3941 0.4232 -0.5321 40347TIP3 OH277614 6.166 6.773 1.802 0.8525 -0.2570 -0.3182 40347TIP3 H177615 6.235 6.719 1.762 0.7555 -0.4800 -0.1857 40347TIP3 H277616 6.211 6.823 1.870 0.6799 -1.2668 0.5730 40348TIP3 OH277617 4.353 8.726 3.821 0.3917 -0.3102 -0.2544 40348TIP3 H177618 4.340 8.733 3.727 0.3203 -1.3141 -0.3342 40348TIP3 H277619 4.386 8.637 3.834 -0.3625 -0.4662 0.7450 40349TIP3 OH277620 6.708 6.099 1.021 0.4777 0.1872 0.1866 40349TIP3 H177621 6.723 6.070 0.931 -1.4096 1.7789 -0.7173 40349TIP3 H277622 6.619 6.069 1.041 0.8428 -0.0654 1.5134 40350TIP3 OH277623 7.019 7.977 3.977 -0.0252 -0.2191 -0.1756 40350TIP3 H177624 7.037 7.906 3.916 -1.9118 -1.5919 0.7356 40350TIP3 H277625 7.070 7.956 4.055 0.7867 0.4084 -0.5313 40351TIP3 OH277626 4.088 6.026 3.910 0.3895 -0.7159 0.0428 40351TIP3 H177627 4.023 6.070 3.855 1.1069 0.2320 -0.0693 40351TIP3 H277628 4.171 6.041 3.866 0.8743 -0.6091 0.9743 40352TIP3 OH277629 6.847 7.467 4.899 -0.1757 -0.2736 0.5532 40352TIP3 H177630 6.759 7.492 4.870 -0.4355 -1.5316 0.1596 40352TIP3 H277631 6.832 7.394 4.959 0.6444 -2.4586 -1.6715 40353TIP3 OH277632 7.249 7.556 4.710 -0.1742 -0.3487 -0.5971 40353TIP3 H177633 7.195 7.491 4.666 2.1455 -2.1465 -0.9246 40353TIP3 H277634 7.332 7.555 4.664 1.0960 0.3769 1.5265 40354TIP3 OH277635 3.544 6.533 2.674 -0.2166 -0.2255 -0.3336 40354TIP3 H177636 3.583 6.588 2.742 1.2819 -1.3245 -0.2750 40354TIP3 H277637 3.616 6.482 2.639 -1.3262 -1.1559 -1.3597 40355TIP3 OH277638 8.240 6.178 3.554 -0.0635 0.5603 0.9289 40355TIP3 H177639 8.300 6.236 3.506 1.1742 -0.8226 0.7461 40355TIP3 H277640 8.232 6.101 3.499 -3.5782 1.3942 0.0027 40356TIP3 OH277641 3.200 10.658 4.821 -0.2605 -0.3450 -0.0577 40356TIP3 H177642 3.159 10.675 4.736 -0.9241 -0.0070 0.3171 40356TIP3 H277643 3.203 10.563 4.828 1.4656 -0.4211 -1.2316 40357TIP3 OH277644 9.715 4.650 4.335 -0.3884 0.0935 -0.3242 40357TIP3 H177645 9.650 4.718 4.318 0.8392 1.4466 0.1655 40357TIP3 H277646 9.753 4.631 4.249 -1.3487 -0.6468 -0.5992 40358TIP3 OH277647 11.456 9.191 2.495 0.0154 0.0650 0.1200 40358TIP3 H177648 11.440 9.126 2.427 -1.0267 -1.5911 1.8523 40358TIP3 H277649 11.551 9.194 2.503 0.2287 1.1404 -2.1197 40359TIP3 OH277650 10.691 3.588 3.972 -0.3716 -0.4831 0.2269 40359TIP3 H177651 10.620 3.535 3.937 0.4102 -1.8478 0.6412 40359TIP3 H277652 10.770 3.553 3.932 0.0985 1.0380 -0.2545 40360TIP3 OH277653 2.198 6.779 10.285 -0.0247 -0.3992 -0.0833 40360TIP3 H177654 2.212 6.702 10.341 1.9509 0.2701 0.4342 40360TIP3 H277655 2.245 6.758 10.204 1.9617 0.8476 0.6697 40361TIP3 OH277656 5.175 2.477 13.435 0.2177 0.1444 -0.2703 40361TIP3 H177657 5.156 2.534 13.509 0.6641 0.2165 -0.2040 40361TIP3 H277658 5.090 2.451 13.401 0.0067 0.8324 -0.2842 40362TIP3 OH277659 5.922 1.334 12.499 0.3149 -0.5294 -0.1525 40362TIP3 H177660 6.006 1.358 12.538 -0.2062 0.6756 0.2607 40362TIP3 H277661 5.931 1.358 12.407 0.3154 -0.0915 -0.0417 40363TIP3 OH277662 0.730 7.977 0.408 -0.4194 -0.1020 0.6207 40363TIP3 H177663 0.642 7.994 0.442 -0.8262 0.4511 -0.6518 40363TIP3 H277664 0.774 7.930 0.479 -2.2549 -1.8860 0.6800 40364TIP3 OH277665 7.054 6.530 1.661 -0.1612 -0.2756 0.1858 40364TIP3 H177666 6.983 6.492 1.609 -1.0982 -0.5290 1.6002 40364TIP3 H277667 7.084 6.605 1.609 -2.2377 0.5245 0.0365 40365TIP3 OH277668 4.501 0.040 2.036 0.1936 0.2430 -0.3463 40365TIP3 H177669 4.541 0.112 2.086 1.8085 -0.8405 -0.0137 40365TIP3 H277670 4.414 0.073 2.013 0.2127 1.6162 1.3281 40366TIP3 OH277671 6.376 10.106 1.497 0.0484 -0.3958 -0.4304 40366TIP3 H177672 6.312 10.039 1.471 -0.5597 0.7626 -2.0864 40366TIP3 H277673 6.328 10.163 1.556 0.8864 -1.9459 1.9185 40367TIP3 OH277674 8.515 8.293 0.585 -0.1262 -0.4220 0.4425 40367TIP3 H177675 8.588 8.294 0.523 -0.6639 1.5653 -0.2428 40367TIP3 H277676 8.555 8.271 0.669 0.8917 -1.4841 -0.2894 40368TIP3 OH277677 1.255 6.055 4.541 -0.3296 0.4955 -0.2700 40368TIP3 H177678 1.341 6.046 4.502 1.0096 0.6160 2.4517 40368TIP3 H277679 1.238 6.149 4.540 -0.8257 0.4198 -1.4694 40369TIP3 OH277680 10.446 9.630 4.187 -0.1372 -0.6702 -0.4426 40369TIP3 H177681 10.422 9.642 4.279 -0.7709 -0.3337 -0.6483 40369TIP3 H277682 10.381 9.681 4.138 0.6905 -0.1737 -1.0379 40370TIP3 OH277683 0.075 0.972 0.227 0.8053 -0.1077 -0.4950 40370TIP3 H177684 0.002 0.927 0.185 1.2748 -1.2542 -0.1370 40370TIP3 H277685 0.143 0.976 0.160 0.7307 0.1528 -0.5550 40371TIP3 OH277686 3.693 7.373 1.141 -0.1491 -0.1276 -0.6115 40371TIP3 H177687 3.788 7.385 1.137 -0.0131 -1.3246 -1.6171 40371TIP3 H277688 3.680 7.280 1.122 -1.5111 -0.0139 -0.3170 40372TIP3 OH277689 9.793 3.041 5.314 0.1022 0.4928 0.7015 40372TIP3 H177690 9.717 3.091 5.345 -0.9315 -2.1764 2.9003 40372TIP3 H277691 9.755 2.960 5.278 1.8100 0.2981 -0.8221 40373TIP3 OH277692 8.538 7.762 3.721 -0.6225 0.5417 0.2010 40373TIP3 H177693 8.465 7.745 3.780 -0.2616 1.8952 1.0745 40373TIP3 H277694 8.508 7.730 3.636 -1.7976 0.0953 0.7589 40374TIP3 OH277695 3.441 7.943 4.677 -0.6263 -0.1252 -0.2653 40374TIP3 H177696 3.453 7.973 4.767 -1.6734 -0.9530 0.1695 40374TIP3 H277697 3.391 7.862 4.685 0.8646 -1.2297 -1.4837 40375TIP3 OH277698 4.533 8.722 2.553 -0.1944 0.2007 -0.1117 40375TIP3 H177699 4.629 8.713 2.557 -0.0426 2.0669 1.7213 40375TIP3 H277700 4.500 8.655 2.613 0.0385 0.6385 0.5026 40376TIP3 OH277701 2.042 0.463 4.375 -0.1481 -0.3365 0.4386 40376TIP3 H177702 2.037 0.430 4.285 0.8300 0.5392 0.0470 40376TIP3 H277703 2.020 0.556 4.368 -0.1836 -0.2888 1.1199 40377TIP3 OH277704 3.156 8.162 11.649 0.1138 0.0270 -0.0934 40377TIP3 H177705 3.133 8.254 11.636 -0.3863 -0.0661 0.1246 40377TIP3 H277706 3.138 8.120 11.565 3.7007 0.7651 -1.4208 40378TIP3 OH277707 8.071 6.776 0.614 -0.0052 -0.3691 0.0099 40378TIP3 H177708 8.044 6.867 0.598 0.0206 -0.1092 1.3023 40378TIP3 H277709 7.990 6.732 0.640 0.0498 -0.6305 -0.2649 40379TIP3 OH277710 9.774 1.310 0.911 -0.0875 0.2045 0.0039 40379TIP3 H177711 9.689 1.309 0.955 -0.1458 2.5500 0.0697 40379TIP3 H277712 9.753 1.305 0.818 -0.0569 -2.7977 0.0743 40380TIP3 OH277713 3.212 6.333 2.088 0.2074 -0.7556 0.1552 40380TIP3 H177714 3.173 6.301 2.006 0.6962 -0.4985 -0.1890 40380TIP3 H277715 3.306 6.333 2.070 0.3084 -0.5826 0.6810 40381TIP3 OH277716 0.781 2.450 2.966 0.1131 -0.5848 -0.5164 40381TIP3 H177717 0.838 2.502 3.022 -0.9959 0.7736 -0.5886 40381TIP3 H277718 0.711 2.420 3.025 -1.5207 1.5477 -1.2231 40382TIP3 OH277719 8.781 7.563 3.798 -0.3498 0.4309 0.2144 40382TIP3 H177720 8.803 7.480 3.839 0.4576 0.5499 0.0464 40382TIP3 H277721 8.762 7.541 3.707 2.3739 0.6845 -0.5193 40383TIP3 OH277722 0.630 4.037 1.923 -0.3268 -0.0509 -0.1975 40383TIP3 H177723 0.558 3.995 1.971 1.6888 -0.4797 2.7524 40383TIP3 H277724 0.653 3.975 1.854 -0.0010 -2.0809 1.6044 40384TIP3 OH277725 3.183 7.409 0.853 0.3539 -0.4881 0.1003 40384TIP3 H177726 3.239 7.334 0.873 0.3352 -0.8300 -1.0713 40384TIP3 H277727 3.111 7.373 0.802 -1.8746 -0.3419 2.9260 40385TIP3 OH277728 2.518 9.781 4.758 0.4131 -0.1198 0.0047 40385TIP3 H177729 2.578 9.823 4.696 -0.4866 -0.4638 -1.1316 40385TIP3 H277730 2.553 9.803 4.845 2.7179 -1.0402 -0.6077 40386TIP3 OH277731 0.401 2.470 3.290 -0.3410 -0.4726 0.2103 40386TIP3 H177732 0.437 2.497 3.374 -0.7551 -1.1092 0.6040 40386TIP3 H277733 0.413 2.546 3.233 0.7102 -0.3316 0.6006 40387TIP3 OH277734 0.240 2.699 13.173 -0.1605 0.2982 -0.5990 40387TIP3 H177735 0.283 2.784 13.160 -2.3600 1.5084 -0.4767 40387TIP3 H277736 0.146 2.719 13.172 -0.7437 -2.0534 0.1394 40388TIP3 OH277737 7.308 3.538 3.571 -0.8767 -0.6415 -0.1682 40388TIP3 H177738 7.376 3.520 3.636 0.1979 -1.7699 -1.5564 40388TIP3 H277739 7.296 3.633 3.575 -1.0756 -0.6966 1.8700 40389TIP3 OH277740 4.342 8.008 5.355 -0.1218 -0.0809 0.5469 40389TIP3 H177741 4.390 8.069 5.411 1.0161 -0.0715 -0.3946 40389TIP3 H277742 4.257 7.998 5.397 -0.1913 1.8537 0.9232 40390TIP3 OH277743 7.379 5.788 0.125 0.1153 -0.2635 0.9329 40390TIP3 H177744 7.349 5.861 0.071 1.3927 -0.2408 0.2163 40390TIP3 H277745 7.306 5.727 0.126 -0.0733 -0.0773 -0.5008 40391TIP3 OH277746 6.753 6.089 4.110 0.1255 0.4762 -0.5520 40391TIP3 H177747 6.704 6.039 4.175 1.7657 -0.0216 0.3788 40391TIP3 H277748 6.833 6.115 4.156 0.5649 1.5958 -1.8760 40392TIP3 OH277749 5.072 0.409 4.431 -0.7500 -0.0870 -0.4908 40392TIP3 H177750 5.104 0.387 4.519 -1.8409 0.2386 0.0033 40392TIP3 H277751 5.070 0.505 4.430 -2.2922 -0.0874 -0.2668 40393TIP3 OH277752 2.552 9.819 1.772 -0.0662 -0.3634 -0.0531 40393TIP3 H177753 2.551 9.733 1.814 0.3541 -1.3787 -1.9856 40393TIP3 H277754 2.517 9.803 1.684 0.9607 1.2324 -0.8121 40394TIP3 OH277755 5.344 3.648 1.381 -0.0326 -0.2958 0.1463 40394TIP3 H177756 5.360 3.600 1.461 2.7202 1.2220 0.6250 40394TIP3 H277757 5.273 3.709 1.403 -0.3832 -0.9664 0.9010 40395TIP3 OH277758 9.337 10.477 3.813 -0.5558 0.2171 -0.5431 40395TIP3 H177759 9.392 10.407 3.777 0.2389 1.1986 -1.2812 40395TIP3 H277760 9.389 10.557 3.802 -1.9197 1.0953 -0.7802 40396TIP3 OH277761 3.109 6.278 3.760 0.3003 -0.2511 -0.3380 40396TIP3 H177762 3.128 6.220 3.833 0.9478 0.7794 0.3254 40396TIP3 H277763 3.132 6.366 3.791 -0.7526 0.3921 -1.2804 40397TIP3 OH277764 1.642 8.543 0.908 0.1718 0.0677 -0.4906 40397TIP3 H177765 1.649 8.490 0.828 1.2890 0.0367 -0.3914 40397TIP3 H277766 1.548 8.545 0.928 0.1351 -2.5679 -0.0561 40398TIP3 OH277767 9.418 2.200 3.074 0.1944 -0.9017 0.2520 40398TIP3 H177768 9.428 2.276 3.132 0.9731 -0.0936 -0.9184 40398TIP3 H277769 9.348 2.224 3.014 0.0760 -1.3388 0.2071 40399TIP3 OH277770 7.922 1.559 2.491 0.2657 0.1532 0.1598 40399TIP3 H177771 7.977 1.542 2.568 0.4822 -0.3837 -0.1014 40399TIP3 H277772 7.939 1.484 2.434 -2.1370 -0.9968 0.8421 40400TIP3 OH277773 6.702 1.068 3.873 0.2869 0.1328 -0.8217 40400TIP3 H177774 6.658 0.984 3.875 2.6300 -1.1771 -0.4683 40400TIP3 H277775 6.646 1.127 3.924 -1.5203 -1.1014 -1.3003 40401TIP3 OH277776 2.853 8.237 0.804 -0.1774 -0.3515 -0.6999 40401TIP3 H177777 2.813 8.175 0.865 -0.5834 0.2018 -0.3945 40401TIP3 H277778 2.779 8.287 0.768 0.1353 -0.0856 -0.9817 40402TIP3 OH277779 2.632 11.295 2.804 -0.0220 0.3653 -0.4778 40402TIP3 H177780 2.569 11.298 2.731 -0.6678 1.7856 0.1114 40402TIP3 H277781 2.583 11.327 2.879 1.1040 0.4197 0.2453 40403TIP3 OH277782 8.986 9.656 2.096 -0.4361 -0.1963 -0.1196 40403TIP3 H177783 9.020 9.742 2.072 1.5534 -0.6420 0.8895 40403TIP3 H277784 8.915 9.674 2.158 -1.9545 0.7579 -2.0315 40404TIP3 OH277785 4.833 0.721 0.774 0.1252 0.5809 0.0784 40404TIP3 H177786 4.860 0.759 0.857 -2.3243 -1.9927 2.2570 40404TIP3 H277787 4.872 0.633 0.774 0.3323 0.6426 -1.6540 40405TIP3 OH277788 10.010 3.070 0.813 -0.1997 0.3647 0.0110 40405TIP3 H177789 10.009 3.059 0.717 -0.4441 0.6805 -0.0235 40405TIP3 H277790 10.097 3.042 0.839 -0.3433 -0.3367 -0.2311 40406TIP3 OH277791 8.885 9.382 3.520 -0.0633 -0.0811 -0.4554 40406TIP3 H177792 8.833 9.342 3.450 0.6055 1.1820 -1.7162 40406TIP3 H277793 8.909 9.468 3.486 0.4521 0.4887 1.2655 40407TIP3 OH277794 1.078 3.913 1.943 0.4157 0.0295 0.0245 40407TIP3 H177795 1.044 3.976 2.007 -0.5934 0.5915 -1.0145 40407TIP3 H277796 1.173 3.916 1.954 0.4495 2.2561 -0.4463 40408TIP3 OH277797 8.178 5.304 1.206 0.1239 -0.0783 0.4830 40408TIP3 H177798 8.173 5.325 1.299 2.3517 0.0560 0.6342 40408TIP3 H277799 8.264 5.262 1.196 -0.2907 -0.5490 -1.4214 40409TIP3 OH277800 2.215 4.359 9.635 0.1624 0.0466 0.3232 40409TIP3 H177801 2.189 4.289 9.575 2.1862 -0.1357 -0.4179 40409TIP3 H277802 2.231 4.434 9.578 -1.3641 0.9857 1.0513 40410TIP3 OH277803 1.161 9.522 3.716 -0.3822 0.1291 0.3282 40410TIP3 H177804 1.225 9.462 3.679 -0.5825 0.3225 -0.3410 40410TIP3 H277805 1.208 9.570 3.784 0.1996 0.3286 -0.2137 40411TIP3 OH277806 5.874 3.505 0.975 0.1633 0.4734 0.5612 40411TIP3 H177807 5.794 3.490 1.025 1.5905 -1.2288 2.5003 40411TIP3 H277808 5.931 3.552 1.035 0.6001 1.8614 -0.8626 40412TIP3 OH277809 11.497 5.924 0.689 0.9205 -0.1000 0.3603 40412TIP3 H177810 11.423 5.930 0.749 0.2848 -1.1183 -0.2915 40412TIP3 H277811 11.472 5.979 0.614 1.0563 -0.0306 0.3644 40413TIP3 OH277812 11.007 1.414 10.712 0.2514 0.5389 -0.0724 40413TIP3 H177813 11.085 1.369 10.744 -0.4502 1.0921 2.6799 40413TIP3 H277814 10.943 1.344 10.698 0.1030 0.3699 1.3174 40414TIP3 OH277815 9.885 6.095 4.259 -0.8528 0.9312 -0.2902 40414TIP3 H177816 9.905 6.142 4.179 -0.1321 2.3837 0.6910 40414TIP3 H277817 9.804 6.048 4.240 -0.2364 0.5209 -2.1224 40415TIP3 OH277818 6.544 1.830 11.823 0.7039 0.9079 0.3775 40415TIP3 H177819 6.544 1.914 11.778 1.9736 0.5678 -0.2978 40415TIP3 H277820 6.555 1.851 11.916 0.6326 1.5001 0.2498 40416TIP3 OH277821 8.726 7.195 13.585 -0.3926 0.2225 0.3303 40416TIP3 H177822 8.668 7.270 13.597 0.5681 0.7898 1.6828 40416TIP3 H277823 8.737 7.188 13.490 -1.0514 1.3668 0.1560 40417TIP3 OH277824 11.308 3.007 2.508 0.2060 -0.1070 -0.0617 40417TIP3 H177825 11.289 2.931 2.563 1.4666 -1.3118 -1.1827 40417TIP3 H277826 11.317 3.080 2.569 1.5716 -1.3854 1.3609 40418TIP3 OH277827 1.497 4.223 4.356 -0.0053 -0.4705 0.0081 40418TIP3 H177828 1.476 4.163 4.427 -0.6521 0.1141 0.3332 40418TIP3 H277829 1.449 4.189 4.280 -0.0849 -0.5656 0.1023 40419TIP3 OH277830 10.265 1.797 9.165 -0.4668 -0.1374 -0.2779 40419TIP3 H177831 10.341 1.852 9.185 -0.0747 -0.2472 -1.4008 40419TIP3 H277832 10.285 1.757 9.080 -0.7334 -2.0608 0.5264 40420TIP3 OH277833 5.239 10.316 10.782 -0.0497 -0.3884 0.5734 40420TIP3 H177834 5.225 10.355 10.696 -1.0312 -0.2607 0.7791 40420TIP3 H277835 5.327 10.345 10.808 0.4657 -0.8441 -0.5908 40421TIP3 OH277836 9.961 11.541 1.563 -0.0138 -0.0985 -0.0181 40421TIP3 H177837 10.034 11.572 1.509 -0.4867 -0.1157 -0.6870 40421TIP3 H277838 9.936 11.617 1.616 0.8024 -0.2365 0.5843 40422TIP3 OH277839 10.062 5.007 2.992 -0.3610 0.1461 -0.8348 40422TIP3 H177840 10.089 5.095 2.967 0.6757 -0.0980 -0.6233 40422TIP3 H277841 10.127 4.980 3.057 -1.8042 -0.0153 0.6133 40423TIP3 OH277842 10.984 0.459 4.802 -0.0112 -0.7080 -0.1537 40423TIP3 H177843 10.932 0.403 4.860 0.0534 1.0611 1.7510 40423TIP3 H277844 10.921 0.522 4.766 0.4367 0.1187 0.4776 40424TIP3 OH277845 7.352 7.275 0.569 -0.1246 0.1279 0.0028 40424TIP3 H177846 7.419 7.301 0.632 -0.6220 -1.3577 1.1949 40424TIP3 H277847 7.335 7.183 0.588 0.8826 -0.8962 -3.3882 40425TIP3 OH277848 9.343 8.368 1.502 0.4313 -0.0969 -0.9383 40425TIP3 H177849 9.363 8.411 1.585 -1.4714 0.3873 -0.6777 40425TIP3 H277850 9.388 8.284 1.507 0.8277 0.1689 0.3253 40426TIP3 OH277851 8.230 6.268 2.090 0.3597 -0.2432 0.3773 40426TIP3 H177852 8.234 6.175 2.110 -1.8205 -0.4481 0.1866 40426TIP3 H277853 8.179 6.306 2.162 -1.2443 0.2637 -0.9634 40427TIP3 OH277854 10.668 8.146 12.980 0.3885 -0.7225 0.4726 40427TIP3 H177855 10.651 8.193 12.898 -0.1713 -1.3364 0.2313 40427TIP3 H277856 10.651 8.211 13.048 -1.5817 -0.8952 0.1888 40428TIP3 OH277857 0.692 2.623 4.523 0.1718 0.3052 0.4527 40428TIP3 H177858 0.737 2.609 4.440 1.7717 0.7412 1.2089 40428TIP3 H277859 0.755 2.670 4.577 -1.3124 1.2143 1.4768 40429TIP3 OH277860 10.717 8.042 3.638 0.1185 0.5908 0.1718 40429TIP3 H177861 10.799 8.009 3.602 -0.4388 -1.2610 0.4636 40429TIP3 H277862 10.739 8.075 3.724 0.4010 -1.0782 0.7808 40430TIP3 OH277863 11.481 7.925 1.878 0.7200 0.1102 0.0763 40430TIP3 H177864 11.552 7.986 1.858 2.0050 -1.0038 1.0184 40430TIP3 H277865 11.447 7.954 1.963 -2.4567 2.7880 -1.8616 40431TIP3 OH277866 1.225 7.216 12.362 0.8042 0.3000 -0.2528 40431TIP3 H177867 1.256 7.224 12.272 -0.0751 -0.2865 -0.6196 40431TIP3 H277868 1.261 7.293 12.407 1.8571 0.2175 -0.9117 40432TIP3 OH277869 3.499 4.263 1.025 -0.4920 -0.2022 0.1173 40432TIP3 H177870 3.546 4.346 1.020 1.9145 -1.5073 -2.8599 40432TIP3 H277871 3.495 4.243 1.118 2.6203 1.3207 0.7201 40433TIP3 OH277872 9.419 0.813 3.402 1.1313 0.1175 -0.1756 40433TIP3 H177873 9.361 0.796 3.476 1.7917 -1.8941 -0.0624 40433TIP3 H277874 9.360 0.840 3.331 0.4908 2.0172 1.0077 40434TIP3 OH277875 8.070 3.814 1.823 -0.1415 0.2844 -0.2886 40434TIP3 H177876 8.141 3.752 1.838 -2.0789 -1.8462 0.7115 40434TIP3 H277877 8.044 3.799 1.732 -0.1993 0.0730 -0.2379 40435TIP3 OH277878 1.192 10.533 12.182 0.0717 0.2650 -0.4867 40435TIP3 H177879 1.097 10.531 12.180 0.0138 1.8080 -1.5382 40435TIP3 H277880 1.216 10.587 12.107 1.6602 1.7766 1.0089 40436TIP3 OH277881 9.849 6.508 4.800 0.5474 0.2993 0.0444 40436TIP3 H177882 9.821 6.419 4.775 2.5784 -0.6273 0.8122 40436TIP3 H277883 9.803 6.565 4.739 -1.2443 -1.2100 -0.1431 40437TIP3 OH277884 3.515 2.364 0.530 0.1182 -0.5760 -0.1403 40437TIP3 H177885 3.497 2.425 0.459 -0.5393 -0.4324 0.1492 40437TIP3 H277886 3.509 2.417 0.609 -1.4468 -1.1941 0.1915 40438TIP3 OH277887 2.778 8.848 2.633 0.2669 -0.4204 0.0388 40438TIP3 H177888 2.837 8.869 2.560 -0.1463 -2.7674 -1.0556 40438TIP3 H277889 2.837 8.827 2.705 0.6944 0.7914 0.0679 40439TIP3 OH277890 7.618 7.934 4.700 -0.4538 -0.2919 -0.3535 40439TIP3 H177891 7.568 7.929 4.781 0.0620 -2.8961 -0.1107 40439TIP3 H277892 7.700 7.976 4.724 -0.6082 -0.3684 0.3192 40440TIP3 OH277893 6.207 1.910 1.048 -0.0358 0.1120 -0.0167 40440TIP3 H177894 6.203 1.893 0.954 -1.0905 0.8514 -0.1184 40440TIP3 H277895 6.116 1.904 1.078 0.4401 -1.7157 1.2718 40441TIP3 OH277896 3.827 6.408 3.764 0.1217 -0.5482 0.1958 40441TIP3 H177897 3.857 6.396 3.674 -2.3829 1.3104 -0.9993 40441TIP3 H277898 3.908 6.416 3.815 1.6507 0.2052 -2.1670 40442TIP3 OH277899 3.068 1.582 0.759 -0.2286 0.3080 0.3111 40442TIP3 H177900 2.988 1.530 0.752 -0.5846 0.9365 -0.3365 40442TIP3 H277901 3.090 1.605 0.669 2.5457 -2.6328 0.0237 40443TIP3 OH277902 6.492 9.603 3.728 0.1250 0.3033 0.1310 40443TIP3 H177903 6.447 9.644 3.654 0.8000 2.8798 1.0488 40443TIP3 H277904 6.572 9.654 3.738 0.9081 -1.1332 1.5491 40444TIP3 OH277905 0.097 5.645 1.338 0.2628 -0.6067 0.3820 40444TIP3 H177906 0.036 5.713 1.367 0.3311 -0.6964 0.7492 40444TIP3 H277907 0.052 5.599 1.268 0.1759 -0.2446 0.1982 40445TIP3 OH277908 6.025 5.935 3.388 0.3174 -0.1426 -0.1295 40445TIP3 H177909 6.103 5.986 3.410 -1.1620 1.1069 2.7544 40445TIP3 H277910 6.034 5.855 3.439 0.0035 -0.2573 -0.2544 40446TIP3 OH277911 5.612 7.557 2.505 -0.0204 0.1809 -0.2746 40446TIP3 H177912 5.522 7.586 2.517 -0.2592 0.2675 -1.9838 40446TIP3 H277913 5.624 7.487 2.569 -0.8445 1.1048 0.9210 40447TIP3 OH277914 10.874 4.115 13.390 -0.1845 -0.9220 0.1611 40447TIP3 H177915 10.810 4.129 13.460 0.4697 -0.8742 0.7603 40447TIP3 H277916 10.899 4.023 13.398 1.1659 -0.5041 1.1151 40448TIP3 OH277917 1.622 1.281 0.232 -0.1673 -0.4003 0.0964 40448TIP3 H177918 1.528 1.287 0.252 -0.1449 0.0966 0.0530 40448TIP3 H277919 1.645 1.367 0.197 0.6315 -0.0298 1.4817 40449TIP3 OH277920 10.679 0.237 0.743 -0.0279 0.2092 -0.2256 40449TIP3 H177921 10.609 0.173 0.758 1.5958 -1.2968 1.3017 40449TIP3 H277922 10.671 0.299 0.815 -0.6762 0.9335 -0.8921 40450TIP3 OH277923 2.653 6.914 2.886 -0.2563 0.2086 -0.6457 40450TIP3 H177924 2.686 6.920 2.975 -0.0631 0.1738 -0.7139 40450TIP3 H277925 2.698 6.985 2.839 1.8746 -1.5345 -1.4092 40451TIP3 OH277926 7.563 7.541 0.679 -0.0009 -1.0048 -0.0406 40451TIP3 H177927 7.591 7.515 0.592 -0.1515 -1.1161 -0.0569 40451TIP3 H277928 7.480 7.587 0.665 2.0277 2.9713 -0.4640 40452TIP3 OH277929 10.162 5.970 11.436 0.4880 -0.3671 0.3771 40452TIP3 H177930 10.144 5.899 11.374 -1.0690 1.8453 -1.9103 40452TIP3 H277931 10.257 5.977 11.439 0.6350 -0.0029 -2.5600 40453TIP3 OH277932 9.042 8.862 2.758 -0.5807 -0.4723 -0.1042 40453TIP3 H177933 9.082 8.884 2.842 -0.4785 -0.8684 -0.0469 40453TIP3 H277934 9.001 8.777 2.773 -3.2577 0.8247 0.4564 40454TIP3 OH277935 1.222 8.893 1.399 -0.9684 0.0647 -0.3449 40454TIP3 H177936 1.207 8.851 1.484 2.7569 -0.8280 0.0398 40454TIP3 H277937 1.254 8.980 1.420 -0.0994 -0.1338 -0.8279 40455TIP3 OH277938 5.736 3.751 2.392 0.2215 0.5750 0.0660 40455TIP3 H177939 5.805 3.739 2.328 -1.2274 -1.2671 -1.2865 40455TIP3 H277940 5.687 3.827 2.361 -1.0426 -0.8674 -1.6673 40456TIP3 OH277941 5.459 8.203 3.824 -0.2387 0.2043 0.3777 40456TIP3 H177942 5.448 8.295 3.851 -1.4209 0.2152 -0.0711 40456TIP3 H277943 5.485 8.158 3.904 -0.8098 0.7378 0.8777 40457TIP3 OH277944 11.430 9.841 3.018 -0.3148 0.6572 -0.2392 40457TIP3 H177945 11.487 9.808 3.087 1.1890 -0.4376 -1.9190 40457TIP3 H277946 11.347 9.794 3.030 0.0513 0.2103 0.5769 40458TIP3 OH277947 10.097 9.376 3.445 0.5206 -0.4648 -0.3670 40458TIP3 H177948 10.008 9.405 3.460 -0.0885 -2.7430 0.9017 40458TIP3 H277949 10.145 9.455 3.420 -2.1697 0.5578 -2.8403 40459TIP3 OH277950 3.141 7.393 3.960 0.6037 0.2747 0.5603 40459TIP3 H177951 3.228 7.391 4.000 1.2087 1.1653 -0.6346 40459TIP3 H277952 3.128 7.304 3.925 1.0873 0.1692 0.6507 40460TIP3 OH277953 0.248 1.583 12.087 0.1534 0.3152 -0.1837 40460TIP3 H177954 0.236 1.643 12.161 1.0249 -0.0480 0.2733 40460TIP3 H277955 0.284 1.503 12.126 1.7719 0.5308 -1.1137 40461TIP3 OH277956 6.348 3.975 3.965 -0.5894 -0.0309 -0.2032 40461TIP3 H177957 6.410 3.909 3.935 0.5852 0.2652 1.4778 40461TIP3 H277958 6.336 4.032 3.889 -0.1207 -1.0469 -1.0656 40462TIP3 OH277959 6.321 0.177 1.914 0.6107 -0.0673 0.2771 40462TIP3 H177960 6.259 0.228 1.965 0.8704 -0.5389 1.0888 40462TIP3 H277961 6.403 0.226 1.920 0.9436 -0.7019 1.3254 40463TIP3 OH277962 9.230 8.837 1.237 0.3541 -0.1343 1.0396 40463TIP3 H177963 9.140 8.870 1.231 0.1828 -0.6532 0.6331 40463TIP3 H277964 9.264 8.873 1.319 0.8535 2.6738 -0.3016 40464TIP3 OH277965 9.724 3.680 13.229 -0.2163 0.3529 -0.0243 40464TIP3 H177966 9.643 3.631 13.215 0.3126 -0.1968 -1.2655 40464TIP3 H277967 9.758 3.696 13.141 0.0735 2.2027 0.3808 40465TIP3 OH277968 7.515 7.455 3.802 0.2503 0.2672 0.4780 40465TIP3 H177969 7.597 7.483 3.842 -0.0850 1.9989 0.0417 40465TIP3 H277970 7.491 7.527 3.744 -2.0184 0.2203 1.2550 40466TIP3 OH277971 1.202 5.222 4.724 0.4139 0.3738 0.2640 40466TIP3 H177972 1.149 5.163 4.671 0.1279 1.4805 -0.7435 40466TIP3 H277973 1.292 5.200 4.701 0.3750 -0.7496 1.1263 40467TIP3 OH277974 2.224 -0.002 0.816 0.2726 -0.1747 0.0401 40467TIP3 H177975 2.258 0.073 0.865 1.6812 0.4773 -1.8265 40467TIP3 H277976 2.249 0.015 0.725 -1.0730 -1.9845 -0.7241 40468TIP3 OH277977 10.704 3.355 1.385 -0.0864 0.5092 -0.0164 40468TIP3 H177978 10.754 3.319 1.312 -0.5996 0.0067 -0.1320 40468TIP3 H277979 10.673 3.278 1.433 0.2883 0.8380 0.7622 40469TIP3 OH277980 9.174 3.359 3.080 0.4856 -0.1202 0.3555 40469TIP3 H177981 9.108 3.327 3.142 -0.2406 -0.5712 -0.6302 40469TIP3 H277982 9.216 3.280 3.047 1.7490 0.1672 1.1735 40470TIP3 OH277983 6.891 1.326 3.655 0.3137 0.2140 0.4114 40470TIP3 H177984 6.838 1.359 3.583 -0.0883 -1.1864 0.0376 40470TIP3 H277985 6.830 1.275 3.708 1.0510 -0.5377 0.5599 40471TIP3 OH277986 8.598 7.377 1.031 0.3297 0.2136 0.1983 40471TIP3 H177987 8.694 7.384 1.022 0.5971 -2.5313 0.0775 40471TIP3 H277988 8.585 7.306 1.093 -1.6738 1.0496 0.7986 40472TIP3 OH277989 6.431 9.465 9.783 -0.1189 -0.6454 -0.9931 40472TIP3 H177990 6.502 9.424 9.734 0.3630 -1.3117 0.1993 40472TIP3 H277991 6.470 9.544 9.820 -0.5503 -0.0129 -1.8691 40473TIP3 OH277992 7.660 1.717 10.324 -0.4767 0.1754 0.4996 40473TIP3 H177993 7.597 1.777 10.364 1.2722 2.1307 0.4545 40473TIP3 H277994 7.709 1.770 10.261 1.1377 -1.2859 0.4311 40474TIP3 OH277995 8.353 3.877 2.082 0.4689 0.2197 -0.9018 40474TIP3 H177996 8.381 3.969 2.086 -0.4482 0.5056 -0.8723 40474TIP3 H277997 8.351 3.857 1.989 2.4268 -0.3394 -0.8598 40475TIP3 OH277998 8.660 0.467 3.287 -0.1687 -0.0846 0.0410 40475TIP3 H177999 8.628 0.554 3.263 0.8532 0.3105 0.0413 40475TIP3 H278000 8.745 0.461 3.243 -0.0120 -0.8851 0.4511 40476TIP3 OH278001 8.234 8.561 10.660 0.3460 -0.3191 -0.0311 40476TIP3 H178002 8.153 8.610 10.671 0.2501 -0.6174 0.6161 40476TIP3 H278003 8.290 8.619 10.609 -0.0428 0.1475 0.0625 40477TIP3 OH278004 0.571 8.220 5.187 0.2117 0.1755 -0.5623 40477TIP3 H178005 0.591 8.264 5.104 -1.5744 0.0356 -1.1116 40477TIP3 H278006 0.481 8.246 5.207 0.2496 -0.6392 0.7921 40478TIP3 OH278007 4.762 5.299 3.462 -0.3801 0.5809 0.2323 40478TIP3 H178008 4.845 5.251 3.473 -0.5658 0.1478 -0.2101 40478TIP3 H278009 4.736 5.322 3.551 0.7016 1.5672 0.3113 40479TIP3 OH278010 10.150 2.997 11.880 0.0221 0.1158 -0.3099 40479TIP3 H178011 10.227 3.053 11.874 -0.7780 1.1460 -1.3201 40479TIP3 H278012 10.076 3.057 11.879 -0.8319 -0.9047 -0.3624 40480TIP3 OH278013 1.651 0.885 4.208 -0.2570 -0.0523 -0.4407 40480TIP3 H178014 1.736 0.893 4.250 0.1187 -0.8181 -1.0187 40480TIP3 H278015 1.668 0.832 4.130 -1.5819 -1.9301 0.4572 40481TIP3 OH278016 9.109 6.569 11.319 0.0532 0.4449 -0.1729 40481TIP3 H178017 9.161 6.613 11.253 2.9873 -1.8783 0.3700 40481TIP3 H278018 9.139 6.605 11.403 -0.5199 0.3355 0.0875 40482TIP3 OH278019 10.518 9.017 2.146 -0.0545 -0.4304 -0.3055 40482TIP3 H178020 10.507 9.042 2.054 2.5228 1.9665 -0.0833 40482TIP3 H278021 10.471 9.084 2.195 -1.2493 -1.5864 0.1888 40483TIP3 OH278022 6.922 9.643 4.305 -0.0250 0.4666 -0.0903 40483TIP3 H178023 6.895 9.731 4.330 -1.8927 0.2617 -1.1739 40483TIP3 H278024 6.935 9.597 4.388 0.9684 1.7403 0.4831 40484TIP3 OH278025 5.301 6.708 3.455 -0.0874 0.7669 0.1960 40484TIP3 H178026 5.267 6.622 3.481 1.8550 -0.3862 -0.8114 40484TIP3 H278027 5.243 6.736 3.384 0.9007 -1.1064 -1.4393 40485TIP3 OH278028 8.686 0.135 0.256 0.3816 -0.6411 -0.6168 40485TIP3 H178029 8.733 0.218 0.262 -0.2544 -0.2837 -0.5246 40485TIP3 H278030 8.729 0.078 0.319 0.4279 -0.1855 -0.2386 40486TIP3 OH278031 5.691 4.773 1.944 0.0612 0.7725 0.2842 40486TIP3 H178032 5.757 4.793 2.011 -1.0208 1.0007 1.3139 40486TIP3 H278033 5.672 4.680 1.956 1.2445 0.3157 -1.0134 40487TIP3 OH278034 2.819 8.763 0.748 -0.4415 0.1937 -0.4331 40487TIP3 H178035 2.822 8.816 0.668 -1.7005 0.9570 -0.0005 40487TIP3 H278036 2.900 8.713 0.746 1.1156 2.5534 -0.5791 40488TIP3 OH278037 10.906 8.354 13.112 -0.1001 -0.4698 -0.4471 40488TIP3 H178038 10.992 8.343 13.150 -0.2993 -0.4408 0.0129 40488TIP3 H278039 10.908 8.301 13.032 0.0112 -1.2542 0.0797 40489TIP3 OH278040 8.577 9.984 0.329 0.2997 0.1042 0.1862 40489TIP3 H178041 8.576 10.074 0.360 1.8304 -0.2045 1.2239 40489TIP3 H278042 8.531 9.987 0.245 0.9523 1.9676 -0.1418 40490TIP3 OH278043 0.751 8.098 0.676 0.0704 -0.2771 0.3224 40490TIP3 H178044 0.824 8.123 0.733 0.3584 0.1576 -0.2215 40490TIP3 H278045 0.698 8.177 0.668 0.7697 0.0938 -1.0893 40491TIP3 OH278046 5.675 11.507 2.193 0.5550 0.3328 -0.0582 40491TIP3 H178047 5.630 11.430 2.228 0.7791 0.7258 1.1297 40491TIP3 H278048 5.764 11.501 2.225 0.7745 0.7144 -0.5692 40492TIP3 OH278049 2.788 0.093 13.215 -0.2253 -0.2366 -0.4063 40492TIP3 H178050 2.879 0.080 13.190 -0.2264 0.3368 -0.7235 40492TIP3 H278051 2.760 0.170 13.166 -1.1282 -0.8887 -0.9486 40493TIP3 OH278052 1.645 6.558 8.833 -0.5745 0.0881 0.4873 40493TIP3 H178053 1.633 6.573 8.739 1.0392 -1.2046 0.0320 40493TIP3 H278054 1.653 6.646 8.870 -1.2288 0.6139 -0.5750 40494TIP3 OH278055 5.669 7.754 3.671 0.0156 0.1181 0.1371 40494TIP3 H178056 5.654 7.792 3.585 2.7767 -0.9380 -0.9294 40494TIP3 H278057 5.705 7.826 3.723 1.4661 -0.0218 -0.6419 40495TIP3 OH278058 2.410 11.545 3.861 -0.2888 -0.2137 0.5056 40495TIP3 H178059 2.342 11.585 3.808 0.0017 1.4400 1.3197 40495TIP3 H278060 2.362 11.498 3.930 -0.6246 -0.8658 -0.1627 40496TIP3 OH278061 7.835 10.456 2.593 0.0018 0.1989 -0.4036 40496TIP3 H178062 7.830 10.428 2.502 0.8077 0.6041 -0.5830 40496TIP3 H278063 7.875 10.543 2.590 -1.5759 1.0053 0.2095 40497TIP3 OH278064 9.169 11.260 9.664 -0.3037 -0.4351 0.1546 40497TIP3 H178065 9.199 11.202 9.734 -0.3003 -0.6363 -0.0129 40497TIP3 H278066 9.089 11.218 9.632 0.1102 -0.7522 -0.4746 40498TIP3 OH278067 2.929 6.358 3.354 0.1829 0.7037 -0.5997 40498TIP3 H178068 2.858 6.410 3.317 0.5218 -0.1163 -2.4870 40498TIP3 H278069 2.906 6.348 3.446 -1.8707 0.8764 -1.0592 40499TIP3 OH278070 10.863 5.501 10.547 0.1638 -0.1138 0.0016 40499TIP3 H178071 10.852 5.421 10.599 0.4862 -0.1276 0.0513 40499TIP3 H278072 10.775 5.522 10.517 0.2966 -1.4838 -1.4794 40500TIP3 OH278073 7.363 4.155 10.698 0.2464 0.9110 0.0171 40500TIP3 H178074 7.447 4.200 10.705 0.9136 -0.4991 2.1667 40500TIP3 H278075 7.385 4.067 10.670 -0.7283 0.9802 -1.0568 40501TIP3 OH278076 8.535 4.923 3.770 -0.1966 -0.4913 -0.6931 40501TIP3 H178077 8.576 4.926 3.683 1.2153 -2.3978 -0.1438 40501TIP3 H278078 8.604 4.947 3.831 -0.9406 -0.0520 0.0099 40502TIP3 OH278079 8.808 6.376 5.014 -0.2665 0.2403 -0.1091 40502TIP3 H178080 8.814 6.470 5.034 -0.6244 0.1026 0.6707 40502TIP3 H278081 8.715 6.355 5.028 0.0015 -0.4389 0.6746 40503TIP3 OH278082 8.797 3.370 1.505 -0.0234 0.1049 0.7060 40503TIP3 H178083 8.726 3.417 1.550 -0.9251 -0.2703 -0.2815 40503TIP3 H278084 8.768 3.279 1.505 0.4954 -0.0604 0.3426 40504TIP3 OH278085 8.838 5.578 3.504 0.4699 0.5439 0.3474 40504TIP3 H178086 8.743 5.592 3.500 0.0575 -1.7296 0.6441 40504TIP3 H278087 8.864 5.565 3.413 0.6254 1.7755 0.2046 40505TIP3 OH278088 3.902 7.877 2.075 0.3106 -0.2182 0.1091 40505TIP3 H178089 3.981 7.920 2.108 -1.2139 1.4242 1.8649 40505TIP3 H278090 3.934 7.795 2.037 2.6383 -0.6232 2.6026 40506TIP3 OH278091 4.398 8.685 1.210 -0.5205 -0.5774 0.4790 40506TIP3 H178092 4.398 8.695 1.115 -1.4094 0.0367 0.5277 40506TIP3 H278093 4.473 8.629 1.229 0.6022 0.5645 -0.4432 40507TIP3 OH278094 1.572 4.380 0.114 0.5318 0.4900 -0.4260 40507TIP3 H178095 1.632 4.310 0.090 0.0131 0.1519 -0.7571 40507TIP3 H278096 1.485 4.341 0.107 0.2829 0.8272 0.4970 40508TIP3 OH278097 3.495 3.758 3.644 -0.6296 0.3969 -0.3052 40508TIP3 H178098 3.532 3.696 3.707 -1.1659 -0.5614 -0.8938 40508TIP3 H278099 3.403 3.767 3.671 -0.3845 1.4867 0.1853 40509TIP3 OH278100 3.951 4.472 4.332 0.8752 0.1391 -0.0930 40509TIP3 H178101 3.963 4.516 4.249 -1.2936 2.6867 0.7981 40509TIP3 H278102 3.862 4.435 4.327 -0.2144 2.2423 1.7569 40510TIP3 OH278103 1.037 9.514 2.962 -0.0469 -0.2832 -0.3070 40510TIP3 H178104 1.059 9.486 2.873 2.1164 -0.6520 0.3058 40510TIP3 H278105 0.988 9.440 2.998 -0.1719 -0.4971 -0.8878 40511TIP3 OH278106 7.111 0.677 1.550 -0.1174 0.2591 -0.7379 40511TIP3 H178107 7.080 0.678 1.459 -1.9641 -1.4644 -0.2090 40511TIP3 H278108 7.143 0.587 1.563 0.3466 0.5561 0.2410 40512TIP3 OH278109 0.588 1.391 0.762 0.5574 0.7873 0.5956 40512TIP3 H178110 0.528 1.323 0.732 -0.4527 2.4286 -1.3336 40512TIP3 H278111 0.532 1.453 0.809 1.2017 1.0353 1.0474 40513TIP3 OH278112 5.188 4.483 12.389 0.1147 -0.4812 -0.1087 40513TIP3 H178113 5.251 4.457 12.323 -1.5662 -1.5281 -1.3579 40513TIP3 H278114 5.181 4.407 12.447 -0.4935 -0.6231 -0.3668 40514TIP3 OH278115 0.181 1.025 3.092 -0.0468 0.3185 0.2583 40514TIP3 H178116 0.124 1.070 3.155 0.0129 1.1339 -0.2471 40514TIP3 H278117 0.269 1.035 3.128 -0.2064 -1.0761 1.1190 40515TIP3 OH278118 2.704 4.129 1.960 -0.1735 0.7284 -0.8958 40515TIP3 H178119 2.678 4.215 1.927 -0.3883 1.2047 0.4363 40515TIP3 H278120 2.655 4.120 2.042 1.4736 0.2684 0.0822 40516TIP3 OH278121 10.587 3.078 2.751 -0.1056 -0.6703 -0.0798 40516TIP3 H178122 10.532 3.067 2.829 0.3687 -2.7008 0.0322 40516TIP3 H278123 10.671 3.039 2.776 0.7298 0.5183 -0.9403 40517TIP3 OH278124 10.711 6.773 1.821 0.0678 -0.5371 -0.9009 40517TIP3 H178125 10.699 6.737 1.909 0.3723 -0.9085 -1.0029 40517TIP3 H278126 10.623 6.782 1.786 -0.0418 -0.6384 -0.6531 40518TIP3 OH278127 7.544 2.728 1.902 0.6456 0.2051 -0.6266 40518TIP3 H178128 7.637 2.710 1.886 0.9673 0.6658 0.5868 40518TIP3 H278129 7.499 2.689 1.827 1.8636 0.6332 -1.6213 40519TIP3 OH278130 2.640 8.820 0.374 -0.1424 -0.3845 -0.2945 40519TIP3 H178131 2.620 8.740 0.421 2.1406 -1.8030 -1.5192 40519TIP3 H278132 2.665 8.883 0.442 0.2271 -1.4418 0.5704 40520TIP3 OH278133 9.305 5.510 4.758 0.7745 0.1383 0.2342 40520TIP3 H178134 9.363 5.449 4.712 1.4427 1.3728 -0.6011 40520TIP3 H278135 9.226 5.514 4.704 0.1085 -1.0716 1.0550 40521TIP3 OH278136 5.737 9.418 4.473 0.2479 0.2157 -0.1193 40521TIP3 H178137 5.767 9.474 4.401 1.6700 1.7933 1.5840 40521TIP3 H278138 5.668 9.469 4.515 -1.7454 -1.4066 -1.2540 40522TIP3 OH278139 10.205 4.784 12.698 0.4577 0.2888 0.4865 40522TIP3 H178140 10.118 4.806 12.666 0.1399 1.1728 1.8745 40522TIP3 H278141 10.241 4.866 12.730 1.5647 -0.1808 0.5104 40523TIP3 OH278142 2.403 3.412 12.736 0.1161 -0.2691 0.5302 40523TIP3 H178143 2.398 3.364 12.653 -1.4840 0.2538 0.2840 40523TIP3 H278144 2.455 3.490 12.715 -0.4066 -0.0617 -0.0411 40524TIP3 OH278145 1.574 11.322 1.256 -0.7754 -0.2898 -0.2472 40524TIP3 H178146 1.524 11.393 1.215 -0.4810 -0.3687 -0.7525 40524TIP3 H278147 1.508 11.263 1.292 -1.0396 -0.2346 -0.6402 40525TIP3 OH278148 9.911 7.492 3.257 -0.3022 -0.6741 -0.1654 40525TIP3 H178149 9.819 7.468 3.265 -0.4527 -0.2849 -0.6520 40525TIP3 H278150 9.915 7.546 3.178 0.4582 -1.2702 -0.5462 40526TIP3 OH278151 3.278 3.331 4.001 0.2532 -0.0791 0.5167 40526TIP3 H178152 3.253 3.308 4.091 0.2286 -1.0592 0.2699 40526TIP3 H278153 3.334 3.259 3.973 -0.6706 -0.3797 -0.6427 40527TIP3 OH278154 10.933 3.829 2.211 -0.1407 0.1533 -0.3376 40527TIP3 H178155 11.012 3.810 2.160 -0.3371 0.3803 -0.7334 40527TIP3 H278156 10.898 3.908 2.172 -0.4261 0.1991 0.0054 40528TIP3 OH278157 0.190 7.838 1.968 -0.2952 0.5840 0.6356 40528TIP3 H178158 0.222 7.815 1.881 0.9914 0.2506 1.1636 40528TIP3 H278159 0.233 7.921 1.988 -0.3837 0.5318 1.0481 40529TIP3 OH278160 3.176 1.830 3.991 -0.2116 -0.6168 0.0459 40529TIP3 H178161 3.241 1.868 4.050 0.3693 -1.6559 0.1108 40529TIP3 H278162 3.124 1.904 3.962 0.1568 0.0643 1.0430 40530TIP3 OH278163 9.487 4.214 11.723 -0.0207 -0.2333 -0.4665 40530TIP3 H178164 9.407 4.183 11.681 -0.5000 -0.1729 0.3720 40530TIP3 H278165 9.507 4.148 11.789 1.5590 -1.0873 -1.7341 40531TIP3 OH278166 1.192 5.768 4.220 -0.2153 0.2339 -0.3282 40531TIP3 H178167 1.198 5.687 4.271 -0.6887 -0.7634 -1.7966 40531TIP3 H278168 1.104 5.765 4.182 0.2106 0.8396 -1.3854 40532TIP3 OH278169 10.516 5.115 1.368 0.4539 0.5776 -0.4356 40532TIP3 H178170 10.580 5.149 1.430 -0.1727 -0.1461 0.6482 40532TIP3 H278171 10.436 5.164 1.386 0.6797 1.5361 -1.8354 40533TIP3 OH278172 4.182 10.648 0.934 -0.2441 -0.3972 -0.2185 40533TIP3 H178173 4.112 10.590 0.903 -1.2281 0.2362 0.7382 40533TIP3 H278174 4.259 10.592 0.937 -0.7122 -1.1396 -1.2230 40534TIP3 OH278175 7.972 5.339 3.772 0.0523 -0.2965 0.4339 40534TIP3 H178176 8.048 5.362 3.719 -1.1393 0.1760 -1.1131 40534TIP3 H278177 7.980 5.244 3.784 0.5295 -0.3516 -0.2676 40535TIP3 OH278178 4.992 6.448 0.319 0.0395 -0.5226 -0.0865 40535TIP3 H178179 5.021 6.395 0.245 1.0637 1.4108 -1.1267 40535TIP3 H278180 5.073 6.474 0.363 -0.5167 -0.9214 1.2210 40536TIP3 OH278181 6.992 1.135 2.728 0.0263 -0.2734 0.6947 40536TIP3 H178182 7.070 1.125 2.673 -0.2981 -3.1064 0.5677 40536TIP3 H278183 6.920 1.149 2.666 -0.0304 -1.3365 0.4864 40537TIP3 OH278184 6.719 5.908 3.262 0.2717 -0.0226 -0.3676 40537TIP3 H178185 6.808 5.903 3.297 -0.4298 -1.6964 1.3387 40537TIP3 H278186 6.679 5.979 3.312 -0.1717 -1.1899 1.0083 40538TIP3 OH278187 11.338 3.362 4.207 -0.2871 -0.0540 -0.4630 40538TIP3 H178188 11.343 3.451 4.173 -0.9148 0.8261 1.5825 40538TIP3 H278189 11.248 3.353 4.237 -0.3290 -1.5197 -0.9737 40539TIP3 OH278190 7.667 1.748 0.693 0.0086 -0.4308 -0.5250 40539TIP3 H178191 7.613 1.684 0.739 1.3503 -1.2607 -0.0335 40539TIP3 H278192 7.736 1.696 0.651 0.4326 0.5791 -1.1304 40540TIP3 OH278193 10.725 8.652 1.861 -0.5518 0.4933 -0.1249 40540TIP3 H178194 10.640 8.655 1.816 -1.8084 -0.5202 2.0097 40540TIP3 H278195 10.703 8.635 1.952 1.9703 0.6079 0.5816 40541TIP3 OH278196 6.731 8.140 3.061 -0.5249 0.0584 -0.2254 40541TIP3 H178197 6.759 8.184 2.981 0.5604 1.8292 1.0350 40541TIP3 H278198 6.813 8.124 3.109 -0.9234 -3.0415 -0.3949 40542TIP3 OH278199 7.245 0.783 2.502 -0.4270 -0.6394 -0.1984 40542TIP3 H178200 7.171 0.803 2.446 -0.4371 -0.0941 0.0064 40542TIP3 H278201 7.309 0.852 2.484 0.7829 -2.0550 -1.6827 40543TIP3 OH278202 4.006 7.850 0.636 -0.1906 -0.2558 -0.4490 40543TIP3 H178203 4.087 7.869 0.683 -2.1367 -0.2080 3.3371 40543TIP3 H278204 4.020 7.764 0.597 1.1385 -1.1436 1.7677 40544TIP3 OH278205 9.255 4.405 2.738 -0.2523 0.2503 -0.2117 40544TIP3 H178206 9.271 4.366 2.823 1.6882 2.9540 0.8054 40544TIP3 H278207 9.231 4.496 2.757 -0.0998 0.8409 -2.5338 40545TIP3 OH278208 0.667 10.684 0.042 -0.0109 0.0606 -0.1648 40545TIP3 H178209 0.618 10.706 0.121 -0.1320 1.4584 -0.6041 40545TIP3 H278210 0.750 10.731 0.051 -0.5646 1.3484 -1.4723 40546TIP3 OH278211 3.547 3.135 13.036 -0.1578 -0.0346 -0.2702 40546TIP3 H178212 3.620 3.077 13.013 1.0505 1.3149 -0.0116 40546TIP3 H278213 3.534 3.190 12.959 -0.5114 0.1238 -0.1010 40547TIP3 OH278214 0.227 8.884 1.205 -0.0416 -0.2165 -0.2429 40547TIP3 H178215 0.274 8.883 1.122 -1.9784 -0.3390 -1.3842 40547TIP3 H278216 0.161 8.815 1.197 0.2983 -0.8317 1.7579 40548TIP3 OH278217 0.935 5.211 0.182 -0.6679 0.2143 0.6611 40548TIP3 H178218 0.919 5.296 0.142 -0.8070 0.8018 1.9126 40548TIP3 H278219 1.030 5.208 0.196 -0.4729 -0.4579 -0.6878 40549TIP3 OH278220 0.188 6.862 4.050 0.5182 0.2936 -0.0117 40549TIP3 H178221 0.188 6.885 4.143 1.3284 -0.3887 0.1771 40549TIP3 H278222 0.157 6.771 4.048 -0.8826 0.7728 -0.5570 40550TIP3 OH278223 9.808 5.672 0.589 -0.3417 0.2367 0.6850 40550TIP3 H178224 9.891 5.644 0.628 -0.5996 0.8450 1.6854 40550TIP3 H278225 9.834 5.732 0.520 0.1711 -1.6508 -0.8710 40551TIP3 OH278226 3.920 8.788 2.762 0.2307 0.2642 0.0682 40551TIP3 H178227 3.988 8.770 2.697 -0.3634 -0.4021 -0.3795 40551TIP3 H278228 3.909 8.883 2.758 -1.3434 0.0799 -2.4480 40552TIP3 OH278229 9.340 8.099 12.258 0.1985 -0.2515 -0.9079 40552TIP3 H178230 9.246 8.083 12.250 0.3128 -1.0707 -0.7042 40552TIP3 H278231 9.369 8.040 12.327 0.9674 -0.4393 -1.3709 40553TIP3 OH278232 8.276 5.052 1.526 -0.1416 0.0510 0.7472 40553TIP3 H178233 8.362 5.023 1.556 -0.2054 -0.8119 0.1417 40553TIP3 H278234 8.216 4.981 1.553 -0.5952 0.4509 0.8058 40554TIP3 OH278235 8.629 6.246 1.957 0.2460 0.0118 0.4647 40554TIP3 H178236 8.655 6.195 1.880 0.7276 -1.3916 1.4986 40554TIP3 H278237 8.601 6.330 1.922 2.6435 0.2918 -1.0777 40555TIP3 OH278238 4.708 5.861 3.128 -1.1333 0.5420 0.4562 40555TIP3 H178239 4.647 5.789 3.146 2.2893 -3.3516 -1.8129 40555TIP3 H278240 4.772 5.856 3.199 0.3480 -0.2683 -0.8712 40556TIP3 OH278241 8.040 9.965 0.412 -0.7161 0.2225 -0.2455 40556TIP3 H178242 8.127 10.005 0.410 0.5412 -2.1172 1.7261 40556TIP3 H278243 8.024 9.938 0.322 -0.0091 1.8282 -0.8929 40557TIP3 OH278244 7.211 8.122 12.278 0.0080 -0.4654 0.0298 40557TIP3 H178245 7.229 8.050 12.217 -0.9152 -0.3727 -0.3675 40557TIP3 H278246 7.190 8.196 12.221 2.1665 0.5002 0.3831 40558TIP3 OH278247 8.577 7.832 3.127 0.0867 0.3727 0.5183 40558TIP3 H178248 8.553 7.852 3.037 0.0988 0.8582 0.6200 40558TIP3 H278249 8.672 7.843 3.129 0.1035 0.2158 0.5497 40559TIP3 OH278250 1.626 5.741 0.845 0.2686 -0.2553 -0.1111 40559TIP3 H178251 1.664 5.677 0.784 -1.2043 -0.0616 -1.2982 40559TIP3 H278252 1.692 5.811 0.850 0.8845 -0.7760 -0.6279 40560TIP3 OH278253 2.066 1.964 12.872 -0.1884 -0.5780 -0.0923 40560TIP3 H178254 2.043 1.880 12.910 0.7408 -0.5830 0.4721 40560TIP3 H278255 1.995 1.983 12.811 -0.9882 -1.2262 0.6187 40561TIP3 OH278256 9.261 3.975 3.769 -0.3331 -0.0598 0.0000 40561TIP3 H178257 9.262 3.946 3.677 0.2454 -2.3960 0.6619 40561TIP3 H278258 9.222 3.901 3.816 4.2493 -1.4122 2.2616 40562TIP3 OH278259 4.376 0.718 0.871 0.8209 -0.1695 -0.3237 40562TIP3 H178260 4.316 0.655 0.911 1.3586 -3.9640 -4.7011 40562TIP3 H278261 4.463 0.684 0.889 1.2139 0.1792 -1.4492 40563TIP3 OH278262 4.284 3.568 13.068 -0.3087 -0.2428 0.9276 40563TIP3 H178263 4.282 3.624 13.145 1.0437 0.3232 0.5778 40563TIP3 H278264 4.231 3.492 13.092 1.7915 -1.1006 3.2246 40564TIP3 OH278265 11.337 0.649 9.703 0.1515 0.2209 -0.3539 40564TIP3 H178266 11.406 0.583 9.708 -0.7802 -0.7151 1.1571 40564TIP3 H278267 11.267 0.607 9.653 -0.6754 -0.2450 1.1001 40565TIP3 OH278268 7.180 8.406 3.965 -0.0176 0.5457 -0.7813 40565TIP3 H178269 7.263 8.391 4.011 -0.8474 0.2485 0.6562 40565TIP3 H278270 7.193 8.364 3.879 1.1649 0.1390 -0.4242 40566TIP3 OH278271 8.105 0.828 2.755 -0.6187 0.5633 -0.0880 40566TIP3 H178272 8.041 0.871 2.698 -1.7433 -1.9149 -0.8519 40566TIP3 H278273 8.066 0.831 2.842 -0.8114 0.8456 -0.1844 40567TIP3 OH278274 2.775 7.653 10.794 0.5370 0.2318 -0.9049 40567TIP3 H178275 2.708 7.594 10.759 -1.1146 0.8579 1.0070 40567TIP3 H278276 2.829 7.597 10.849 -2.6354 0.6903 3.1187 40568TIP3 OH278277 0.150 10.880 0.160 0.1388 -0.0863 -0.3968 40568TIP3 H178278 0.133 10.881 0.066 1.6424 0.5142 -0.6926 40568TIP3 H278279 0.126 10.968 0.189 -0.1643 -0.2189 -0.2389 40569TIP3 OH278280 0.488 5.558 13.166 -0.2339 -0.2920 -0.1675 40569TIP3 H178281 0.400 5.575 13.200 -0.4538 -0.0597 -0.8472 40569TIP3 H278282 0.475 5.541 13.073 0.4028 -0.5997 -0.2041 40570TIP3 OH278283 8.723 2.035 2.261 0.2284 0.6749 0.0697 40570TIP3 H178284 8.634 2.006 2.281 0.6979 -1.4405 -0.5828 40570TIP3 H278285 8.777 1.995 2.329 1.1069 -1.6102 -1.7888 40571TIP3 OH278286 10.820 4.442 3.661 -0.5211 0.1024 -0.1155 40571TIP3 H178287 10.774 4.526 3.655 -0.4267 0.2918 1.4237 40571TIP3 H278288 10.866 4.445 3.745 -0.6688 -1.5666 0.0692 40572TIP3 OH278289 0.504 0.769 12.290 -0.1959 -0.5900 0.2147 40572TIP3 H178290 0.450 0.695 12.319 0.0071 -1.3287 -1.1844 40572TIP3 H278291 0.593 0.733 12.285 0.2922 0.3459 1.5253 40573TIP3 OH278292 10.873 10.170 11.612 -0.3781 0.0363 -0.4593 40573TIP3 H178293 10.844 10.087 11.576 1.9335 -0.6931 -0.8461 40573TIP3 H278294 10.930 10.207 11.544 0.1320 1.0170 0.4685 40574TIP3 OH278295 0.393 8.416 4.241 -0.2859 0.5832 -0.8541 40574TIP3 H178296 0.319 8.413 4.300 -0.4611 0.8002 -1.0610 40574TIP3 H278297 0.379 8.494 4.188 -0.2655 0.2586 -1.3522 40575TIP3 OH278298 9.645 4.959 2.669 -0.2594 -0.7132 0.1567 40575TIP3 H178299 9.610 5.046 2.651 0.0025 -0.7307 -0.4555 40575TIP3 H278300 9.698 4.970 2.748 -1.1653 -0.5645 0.7600 40576TIP3 OH278301 6.866 9.322 1.052 -0.4551 -0.5983 -0.2196 40576TIP3 H178302 6.806 9.396 1.045 -0.1720 -0.4087 -0.6322 40576TIP3 H278303 6.826 9.255 0.996 -1.5598 -1.3437 1.3789 40577TIP3 OH278304 6.807 5.091 1.349 -0.0251 0.7338 -0.1079 40577TIP3 H178305 6.759 5.143 1.285 1.0573 0.7461 -0.9347 40577TIP3 H278306 6.882 5.146 1.372 0.0645 0.3582 0.5209 40578TIP3 OH278307 10.694 9.397 1.834 0.1761 -0.8212 0.1019 40578TIP3 H178308 10.615 9.431 1.877 -0.1485 -2.1345 0.5899 40578TIP3 H278309 10.682 9.418 1.742 0.4192 1.1598 0.4680 40579TIP3 OH278310 7.777 5.942 1.456 0.8056 0.0911 0.0598 40579TIP3 H178311 7.756 5.908 1.544 2.8700 1.6106 1.2149 40579TIP3 H278312 7.844 5.882 1.423 -1.2301 -1.5694 -1.3587 40580TIP3 OH278313 9.438 1.140 13.218 0.4422 -1.1564 0.1412 40580TIP3 H178314 9.515 1.154 13.163 1.9044 1.3448 2.5448 40580TIP3 H278315 9.471 1.092 13.294 -0.4353 -0.4592 0.9864 40581TIP3 OH278316 7.926 1.592 1.726 0.4195 -0.2407 -0.7099 40581TIP3 H178317 8.011 1.613 1.766 0.3566 1.5714 -1.4194 40581TIP3 H278318 7.866 1.658 1.760 -0.8213 -1.6585 -0.0073 40582TIP3 OH278319 7.594 1.680 13.558 -0.1953 0.1802 -0.1797 40582TIP3 H178320 7.543 1.685 13.638 0.0578 -0.6882 0.0504 40582TIP3 H278321 7.531 1.693 13.487 -0.5027 0.4389 0.1418 40583TIP3 OH278322 3.344 10.104 3.692 0.2266 -0.3423 -0.0129 40583TIP3 H178323 3.397 10.182 3.708 0.4343 -0.5388 0.2560 40583TIP3 H278324 3.364 10.079 3.602 -0.9195 0.7477 -0.6191 40584TIP3 OH278325 5.624 6.372 1.886 0.2474 -0.4118 0.1260 40584TIP3 H178326 5.547 6.337 1.931 0.3374 -1.0711 -0.2242 40584TIP3 H278327 5.638 6.458 1.926 0.6436 -1.1800 1.7371 40585TIP3 OH278328 10.370 11.099 3.724 0.0776 0.1397 -0.2923 40585TIP3 H178329 10.316 11.064 3.653 0.9376 -0.4717 -0.6656 40585TIP3 H278330 10.442 11.142 3.679 0.4021 0.1236 0.2073 40586TIP3 OH278331 10.410 3.326 3.675 0.0935 -0.1296 0.2866 40586TIP3 H178332 10.453 3.412 3.681 -2.4999 1.2052 0.9777 40586TIP3 H278333 10.321 3.346 3.645 -0.8774 -2.4846 1.3828 40587TIP3 OH278334 11.514 7.680 5.068 0.5650 -0.0729 0.6105 40587TIP3 H178335 11.580 7.658 5.133 0.6126 0.3604 0.7111 40587TIP3 H278336 11.457 7.603 5.065 0.2087 0.1451 1.6082 40588TIP3 OH278337 4.771 9.711 1.571 0.3134 0.1600 0.0524 40588TIP3 H178338 4.762 9.715 1.476 0.5184 -2.4932 -0.1564 40588TIP3 H278339 4.847 9.765 1.591 0.9709 -0.1769 -1.4363 40589TIP3 OH278340 7.225 10.109 1.058 0.1205 0.0724 0.0561 40589TIP3 H178341 7.144 10.068 1.090 0.5813 -1.1888 -0.3338 40589TIP3 H278342 7.224 10.197 1.095 -1.3640 0.0281 0.1715 40590TIP3 OH278343 8.636 4.252 4.213 0.2283 -0.1914 0.0508 40590TIP3 H178344 8.727 4.278 4.221 -0.6591 2.7542 2.0684 40590TIP3 H278345 8.607 4.237 4.303 -1.1275 -1.8920 -0.6011 40591TIP3 OH278346 4.530 4.110 5.041 -0.0975 -0.0097 -0.4609 40591TIP3 H178347 4.546 4.205 5.044 -0.4501 0.0478 -0.3633 40591TIP3 H278348 4.464 4.095 5.109 0.4194 -0.4178 -0.0314 40592TIP3 OH278349 5.020 2.002 4.806 0.3052 0.2176 -0.6605 40592TIP3 H178350 5.050 2.062 4.875 2.1670 -2.2928 0.8655 40592TIP3 H278351 4.927 1.991 4.823 0.2736 1.3538 0.0610 40593TIP3 OH278352 9.109 5.278 1.106 -0.3787 -0.1749 -0.2667 40593TIP3 H178353 9.062 5.357 1.080 -0.8618 -0.2315 0.4215 40593TIP3 H278354 9.127 5.233 1.023 2.8630 2.2190 -1.0693 40594TIP3 OH278355 10.902 7.460 3.386 -0.0174 -0.0111 -0.0423 40594TIP3 H178356 10.820 7.496 3.355 0.8658 0.0719 -2.5167 40594TIP3 H278357 10.885 7.366 3.396 -0.2290 -0.1427 -1.3919 40595TIP3 OH278358 8.243 1.656 2.088 -0.2976 0.1272 -0.0945 40595TIP3 H178359 8.266 1.621 2.174 0.2140 0.5587 -0.0544 40595TIP3 H278360 8.266 1.586 2.027 -0.6552 -0.1784 0.1127 40596TIP3 OH278361 11.091 3.968 3.506 0.2377 -0.0197 0.2357 40596TIP3 H178362 11.156 4.005 3.447 -0.9349 1.3942 -0.2460 40596TIP3 H278363 11.085 4.031 3.578 -0.8017 0.0613 0.0999 40597TIP3 OH278364 2.106 6.859 2.397 0.4713 0.5009 -0.5951 40597TIP3 H178365 2.054 6.802 2.340 2.0107 -0.7760 -0.7697 40597TIP3 H278366 2.078 6.948 2.373 -2.6044 -0.1247 0.2835 40598TIP3 OH278367 0.219 4.418 5.180 0.2218 0.1739 0.1033 40598TIP3 H178368 0.199 4.510 5.160 -0.5736 0.1250 0.6113 40598TIP3 H278369 0.310 4.418 5.209 -0.3893 1.1640 2.2436 40599TIP3 OH278370 0.166 8.071 3.922 -0.0507 -0.1446 0.9542 40599TIP3 H178371 0.181 8.013 3.848 -0.6547 1.2244 -0.2860 40599TIP3 H278372 0.253 8.102 3.947 -0.0025 1.3676 -0.8737 40600TIP3 OH278373 5.797 9.865 0.414 0.6559 -0.4757 -0.0979 40600TIP3 H178374 5.740 9.817 0.354 0.8631 0.0564 -0.7408 40600TIP3 H278375 5.763 9.954 0.413 1.4195 -0.1763 -0.4052 40601TIP3 OH278376 9.649 4.048 4.208 -0.1858 0.1748 -0.1607 40601TIP3 H178377 9.729 4.096 4.230 -1.2101 0.9112 2.2918 40601TIP3 H278378 9.581 4.116 4.206 -1.1795 -0.7733 0.4513 40602TIP3 OH278379 4.207 7.258 2.826 0.5808 0.0161 0.0286 40602TIP3 H178380 4.282 7.214 2.867 2.7758 1.4107 -2.1923 40602TIP3 H278381 4.157 7.293 2.899 2.6828 -0.0842 1.6220 40603TIP3 OH278382 10.774 2.219 3.733 -0.3409 -0.2691 -0.1398 40603TIP3 H178383 10.710 2.238 3.664 0.1226 -0.6507 -0.6877 40603TIP3 H278384 10.847 2.176 3.687 -0.2947 -1.1082 0.6768 40604TIP3 OH278385 2.746 7.430 12.116 -0.1057 0.8925 -0.3613 40604TIP3 H178386 2.756 7.489 12.190 1.6394 1.4358 -0.9706 40604TIP3 H278387 2.835 7.419 12.082 -0.5260 -1.2313 -0.9295 40605TIP3 OH278388 8.989 7.378 0.585 0.2742 -0.3767 -0.1756 40605TIP3 H178389 9.001 7.470 0.609 0.5865 -1.0810 2.6662 40605TIP3 H278390 9.019 7.373 0.494 1.0725 2.1328 -0.1194 40606TIP3 OH278391 3.735 10.969 4.463 -0.1191 0.1547 -0.8646 40606TIP3 H178392 3.731 10.984 4.369 0.3637 2.9004 -0.5376 40606TIP3 H278393 3.736 10.874 4.473 -0.7533 -0.2013 -3.5786 40607TIP3 OH278394 0.576 9.118 3.712 0.3405 -0.3102 0.0609 40607TIP3 H178395 0.580 9.213 3.711 -2.8314 -0.0895 -0.0986 40607TIP3 H278396 0.610 9.093 3.798 -2.1457 1.2742 1.6163 40608TIP3 OH278397 10.475 1.011 3.197 0.0047 0.3899 -0.3647 40608TIP3 H178398 10.417 0.945 3.160 -1.4575 0.6917 1.2691 40608TIP3 H278399 10.521 0.966 3.268 -1.2517 1.1431 0.9870 40609TIP3 OH278400 2.474 2.329 3.716 0.1204 0.1066 -0.2920 40609TIP3 H178401 2.406 2.276 3.756 -0.3310 1.2762 0.5434 40609TIP3 H278402 2.556 2.284 3.738 -0.3008 -0.7916 -0.5069 40610TIP3 OH278403 8.918 6.870 1.793 0.4968 -0.2824 0.5257 40610TIP3 H178404 8.935 6.896 1.884 2.2605 1.4528 -0.2236 40610TIP3 H278405 8.845 6.925 1.766 -1.7786 -2.5812 1.5516 40611TIP3 OH278406 10.371 6.681 3.979 0.0077 0.0651 -0.0080 40611TIP3 H178407 10.317 6.711 4.052 0.9944 1.6716 0.1097 40611TIP3 H278408 10.319 6.612 3.938 -1.5214 0.6135 0.9092 40612TIP3 OH278409 1.576 5.776 3.991 0.2643 -0.2449 -0.2899 40612TIP3 H178410 1.641 5.745 3.928 0.2629 1.1486 -1.0388 40612TIP3 H278411 1.503 5.715 3.983 0.4713 -0.3853 -1.2972 40613TIP3 OH278412 10.216 2.509 4.316 -0.2057 0.2740 -0.6967 40613TIP3 H178413 10.296 2.474 4.275 0.2616 0.8665 -0.3045 40613TIP3 H278414 10.208 2.597 4.280 0.4229 0.9471 0.7666 40614TIP3 OH278415 7.380 0.932 3.462 -0.4367 0.0044 0.0412 40614TIP3 H178416 7.326 0.869 3.509 1.5944 -0.2771 2.1451 40614TIP3 H278417 7.362 1.016 3.505 -0.2585 0.1818 -0.2252 40615TIP3 OH278418 1.617 0.400 2.654 0.0977 -0.3030 0.3570 40615TIP3 H178419 1.599 0.440 2.570 2.9514 -1.2305 -0.8437 40615TIP3 H278420 1.667 0.321 2.633 2.8072 0.5236 2.9197 40616TIP3 OH278421 7.213 6.362 10.891 -0.1004 -0.0046 0.1528 40616TIP3 H178422 7.132 6.371 10.940 0.6559 0.8147 1.3136 40616TIP3 H278423 7.275 6.420 10.937 0.2853 1.9512 -2.5723 40617TIP3 OH278424 9.134 2.947 10.880 -0.2628 0.3423 0.1766 40617TIP3 H178425 9.226 2.957 10.903 -0.4648 1.7810 0.4094 40617TIP3 H278426 9.102 3.036 10.866 -2.0733 0.0327 1.9028 40618TIP3 OH278427 10.272 5.618 3.549 0.1555 0.2135 0.9600 40618TIP3 H178428 10.192 5.566 3.539 -0.7728 1.5916 1.0110 40618TIP3 H278429 10.336 5.574 3.493 -0.9887 -0.2197 -0.0467 40619TIP3 OH278430 3.385 9.457 2.518 0.0596 0.4220 0.2638 40619TIP3 H178431 3.424 9.479 2.603 -0.7424 1.3387 0.4211 40619TIP3 H278432 3.325 9.530 2.500 0.9778 0.7697 -1.5891 40620TIP3 OH278433 10.565 2.008 3.838 -0.0724 -1.3087 0.3383 40620TIP3 H178434 10.604 1.962 3.764 2.3580 2.0779 -0.7293 40620TIP3 H278435 10.637 2.020 3.900 -0.8381 0.0830 1.0118 40621TIP3 OH278436 9.026 4.627 2.193 -0.4360 0.5576 0.0193 40621TIP3 H178437 9.043 4.643 2.101 0.9281 0.5555 0.2575 40621TIP3 H278438 8.959 4.558 2.194 -0.4410 0.5409 -0.9536 40622TIP3 OH278439 5.009 5.043 4.343 -0.0651 -0.4608 -0.0575 40622TIP3 H178440 5.021 5.042 4.438 1.5835 -2.1418 -0.2332 40622TIP3 H278441 4.971 4.957 4.323 2.0641 -1.2130 -1.1453 40623TIP3 OH278442 4.844 10.054 11.468 -0.0767 -0.4886 0.5504 40623TIP3 H178443 4.839 10.146 11.493 1.2777 -0.2780 0.1270 40623TIP3 H278444 4.937 10.039 11.450 -0.3679 -1.7738 0.0025 40624TIP3 OH278445 6.011 10.434 4.734 -0.8478 -0.3377 -0.5732 40624TIP3 H178446 5.916 10.430 4.738 -0.9137 1.3360 0.4384 40624TIP3 H278447 6.036 10.499 4.800 0.9671 -0.3844 -1.1395 40625TIP3 OH278448 0.455 8.631 4.945 -0.2124 0.5134 -0.4114 40625TIP3 H178449 0.363 8.628 4.971 -0.6561 1.4961 -1.7422 40625TIP3 H278450 0.492 8.703 4.997 -0.1160 -0.0422 0.3072 40626TIP3 OH278451 10.977 5.359 2.565 -0.4631 0.0821 -0.1859 40626TIP3 H178452 10.900 5.406 2.534 -1.6375 -1.2604 0.5462 40626TIP3 H278453 11.048 5.422 2.559 -2.0249 2.1094 1.1400 40627TIP3 OH278454 10.215 11.151 0.676 -0.8541 -0.3677 -0.2280 40627TIP3 H178455 10.189 11.148 0.584 0.7047 -0.7261 -0.6877 40627TIP3 H278456 10.215 11.059 0.704 -1.0846 -0.2798 0.0709 40628TIP3 OH278457 7.495 8.806 2.572 -0.2993 0.0150 -0.3457 40628TIP3 H178458 7.411 8.810 2.618 -0.3191 -1.7945 -0.1323 40628TIP3 H278459 7.492 8.723 2.524 1.8533 -0.7404 0.7064 40629TIP3 OH278460 4.783 6.382 2.528 -0.0371 -0.0520 -0.7183 40629TIP3 H178461 4.781 6.345 2.439 0.6741 -1.7960 -0.0605 40629TIP3 H278462 4.725 6.326 2.579 1.1090 -0.3235 0.3431 40630TIP3 OH278463 11.122 7.732 1.480 0.8632 -0.1693 0.4126 40630TIP3 H178464 11.070 7.729 1.400 1.4825 0.3946 -0.0193 40630TIP3 H278465 11.067 7.689 1.546 -0.7423 1.5932 0.3115 40631TIP3 OH278466 8.344 2.481 1.354 -0.2397 0.6295 -0.0291 40631TIP3 H178467 8.428 2.462 1.396 0.7691 -1.3699 -2.6922 40631TIP3 H278468 8.279 2.439 1.411 0.7333 0.5912 1.0992 40632TIP3 OH278469 5.879 0.155 2.833 0.3097 0.2372 0.3399 40632TIP3 H178470 5.943 0.103 2.881 -0.6540 -2.1199 -0.7794 40632TIP3 H278471 5.850 0.098 2.762 -0.5935 2.4559 -1.1896 40633TIP3 OH278472 1.013 11.145 0.025 0.1330 0.7813 0.5550 40633TIP3 H178473 1.096 11.161 0.069 -0.2188 2.8057 0.6052 40633TIP3 H278474 1.022 11.192 -0.058 -0.9824 1.0963 0.6048 40634TIP3 OH278475 9.914 9.141 1.824 -0.4666 0.0881 0.2977 40634TIP3 H178476 9.911 9.102 1.737 1.4177 -0.4608 0.4369 40634TIP3 H278477 9.856 9.217 1.819 2.1819 2.1880 -2.5245 40635TIP3 OH278478 2.392 1.535 1.558 0.2851 -0.5826 -0.0055 40635TIP3 H178479 2.418 1.623 1.530 2.1301 -0.4513 1.9232 40635TIP3 H278480 2.304 1.524 1.522 0.5005 1.5418 -1.3540 40636TIP3 OH278481 1.774 9.753 0.478 -0.1474 -0.1255 0.1747 40636TIP3 H178482 1.680 9.742 0.468 -0.1094 0.4322 -1.0018 40636TIP3 H278483 1.813 9.675 0.438 -0.0773 0.6198 -1.2794 40637TIP3 OH278484 4.266 8.095 1.673 -0.0140 -0.8868 -0.0871 40637TIP3 H178485 4.201 8.131 1.613 0.9362 0.9314 -0.1109 40637TIP3 H278486 4.214 8.059 1.745 -1.0811 -0.4598 -0.6095 40638TIP3 OH278487 8.819 9.038 2.752 0.0302 0.1741 0.1337 40638TIP3 H178488 8.894 9.062 2.805 -0.5065 1.0942 0.5026 40638TIP3 H278489 8.853 8.975 2.688 0.6980 -0.9242 1.5141 40639TIP3 OH278490 0.712 6.490 1.978 0.1206 0.0393 0.0764 40639TIP3 H178491 0.671 6.536 2.051 -0.0194 0.1228 -0.0561 40639TIP3 H278492 0.704 6.549 1.904 -2.8163 -1.3968 -0.8897 40640TIP3 OH278493 6.378 5.007 3.615 -0.1102 0.0945 -0.0694 40640TIP3 H178494 6.469 5.036 3.605 -0.5273 1.6775 0.5067 40640TIP3 H278495 6.326 5.078 3.578 -1.1648 -0.2461 0.7172 40641TIP3 OH278496 3.110 10.780 4.274 -0.4291 0.6309 -0.8889 40641TIP3 H178497 3.077 10.840 4.206 -2.4279 0.6555 0.0213 40641TIP3 H278498 3.127 10.837 4.350 -4.0080 0.0109 0.5713 40642TIP3 OH278499 1.086 7.195 13.451 -0.1544 -0.2539 0.4340 40642TIP3 H178500 1.063 7.287 13.464 1.3151 0.1530 0.3604 40642TIP3 H278501 1.178 7.190 13.478 -0.0088 -1.5475 -0.2526 40643TIP3 OH278502 5.226 4.199 0.568 -0.2806 -0.1713 -0.3204 40643TIP3 H178503 5.298 4.137 0.556 -0.8476 -1.1325 0.9312 40643TIP3 H278504 5.243 4.237 0.654 -1.3000 -0.4797 0.0278 40644TIP3 OH278505 3.230 3.947 1.991 0.0512 -0.2849 -0.4464 40644TIP3 H178506 3.261 3.887 2.058 0.7966 -0.1749 -0.6759 40644TIP3 H278507 3.219 4.031 2.037 1.6895 0.0910 -0.6676 40645TIP3 OH278508 7.923 4.180 3.671 0.6745 -0.0575 0.1458 40645TIP3 H178509 7.876 4.204 3.591 1.1844 0.5544 0.0246 40645TIP3 H278510 7.940 4.263 3.715 1.0907 -0.3218 0.4972 40646TIP3 OH278511 10.313 8.437 10.006 -0.1071 0.0401 0.3032 40646TIP3 H178512 10.300 8.429 10.101 -0.0671 0.4927 0.3479 40646TIP3 H278513 10.330 8.530 9.992 1.3941 -0.2541 0.0286 40647TIP3 OH278514 3.751 10.648 2.477 0.4896 0.4168 -0.0765 40647TIP3 H178515 3.811 10.715 2.444 -1.9200 1.4379 -2.8734 40647TIP3 H278516 3.683 10.698 2.523 0.0268 -0.3812 0.1153 40648TIP3 OH278517 9.521 1.284 1.072 -0.6105 -0.1733 -0.2429 40648TIP3 H178518 9.536 1.239 1.155 -0.9332 -0.8211 -0.5286 40648TIP3 H278519 9.445 1.340 1.087 1.5519 2.6574 1.0313 40649TIP3 OH278520 10.475 5.470 3.949 -0.3484 -0.2762 0.2081 40649TIP3 H178521 10.534 5.398 3.927 -0.6548 -0.3179 -0.5100 40649TIP3 H278522 10.502 5.497 4.037 1.0130 0.0052 -0.2775 40650TIP3 OH278523 8.016 7.102 2.856 0.1874 0.0083 -0.2469 40650TIP3 H178524 8.010 7.198 2.861 0.0628 0.0781 -1.4423 40650TIP3 H278525 7.966 7.071 2.931 -2.1153 0.8488 -1.3180 40651TIP3 OH278526 10.627 5.570 2.217 -0.1866 0.1865 -0.4767 40651TIP3 H178527 10.560 5.620 2.170 -0.3497 -0.0112 -0.4539 40651TIP3 H278528 10.668 5.516 2.149 -0.0965 0.2581 -0.4788 40652TIP3 OH278529 10.471 8.783 9.572 0.1910 0.2706 -0.0884 40652TIP3 H178530 10.412 8.834 9.628 0.3007 1.1710 -0.7592 40652TIP3 H278531 10.418 8.709 9.543 -0.8813 1.4121 -1.2175 40653TIP3 OH278532 2.613 8.504 4.336 0.1681 0.0523 0.4694 40653TIP3 H178533 2.624 8.461 4.252 1.3385 -0.2700 0.7581 40653TIP3 H278534 2.610 8.597 4.315 -2.9802 -0.0947 -0.2154 40654TIP3 OH278535 8.945 4.214 1.410 -0.2105 -0.4259 -0.1843 40654TIP3 H178536 8.850 4.223 1.423 -0.3293 -1.0145 -0.5975 40654TIP3 H278537 8.976 4.303 1.395 -0.7580 -0.2758 -0.4534 40655TIP3 OH278538 11.352 5.228 13.354 0.0582 0.5042 -0.0874 40655TIP3 H178539 11.310 5.150 13.318 0.6570 0.4940 -0.7993 40655TIP3 H278540 11.307 5.302 13.311 -0.4273 0.5496 0.4955 40656TIP3 OH278541 10.957 6.121 4.146 0.0274 0.6067 0.4787 40656TIP3 H178542 10.899 6.197 4.141 -0.7524 -0.0187 -0.4455 40656TIP3 H278543 10.899 6.047 4.130 0.8056 -0.1767 1.2126 40657TIP3 OH278544 2.305 5.165 9.560 -1.2110 0.2113 0.0318 40657TIP3 H178545 2.270 5.101 9.622 -0.9074 -0.5411 -0.5670 40657TIP3 H278546 2.390 5.130 9.535 -1.7479 -0.0123 -1.5770 40658TIP3 OH278547 0.913 1.140 2.970 0.0472 -0.3085 0.0280 40658TIP3 H178548 0.925 1.234 2.960 2.5485 -0.5039 0.3932 40658TIP3 H278549 0.907 1.127 3.065 0.6108 -0.5881 0.0273 40659TIP3 OH278550 3.325 10.956 3.635 -0.3733 -0.8252 -0.3874 40659TIP3 H178551 3.387 10.937 3.564 -0.5680 -1.7022 -0.3351 40659TIP3 H278552 3.251 10.999 3.591 0.5931 0.9768 -0.3343 40660TIP3 OH278553 7.316 6.903 2.164 -0.8278 0.3565 -0.0880 40660TIP3 H178554 7.351 6.814 2.162 -1.0923 0.0954 2.8326 40660TIP3 H278555 7.365 6.946 2.233 -0.4399 2.6631 -1.6996 40661TIP3 OH278556 9.738 1.062 11.119 0.2194 -0.5898 0.0804 40661TIP3 H178557 9.802 0.991 11.117 0.0448 -0.7704 0.7133 40661TIP3 H278558 9.720 1.076 11.212 0.6470 0.6405 -0.0059 40662TIP3 OH278559 5.919 4.883 4.400 0.3814 -0.5674 -0.1584 40662TIP3 H178560 5.966 4.958 4.364 -0.2843 -0.3908 -0.7036 40662TIP3 H278561 5.839 4.921 4.436 1.4683 -0.6076 2.4636 40663TIP3 OH278562 0.676 4.435 4.460 0.6908 1.0216 0.3602 40663TIP3 H178563 0.632 4.486 4.529 -0.6391 0.5946 -0.1468 40663TIP3 H278564 0.677 4.345 4.494 -0.6187 0.6733 -0.4456 40664TIP3 OH278565 11.158 10.443 2.434 -0.2132 -0.3944 -0.4204 40664TIP3 H178566 11.124 10.358 2.407 1.8533 -0.6827 -2.3299 40664TIP3 H278567 11.103 10.507 2.388 0.0534 -0.7757 -1.2783 40665TIP3 OH278568 9.284 2.674 3.953 -0.6565 -0.5317 -0.5972 40665TIP3 H178569 9.331 2.755 3.933 -1.0989 -0.2238 -0.4200 40665TIP3 H278570 9.280 2.627 3.870 -0.8202 -0.1438 -0.8115 40666TIP3 OH278571 6.805 2.450 2.846 0.2326 -0.0984 -0.0311 40666TIP3 H178572 6.857 2.408 2.777 0.3740 0.1455 -0.0724 40666TIP3 H278573 6.778 2.377 2.902 -0.8816 -0.4501 -0.9979 40667TIP3 OH278574 8.868 3.773 0.238 -0.0023 -0.4202 -0.1707 40667TIP3 H178575 8.898 3.791 0.149 1.7211 -2.8487 -0.1709 40667TIP3 H278576 8.794 3.713 0.226 -1.0803 0.8328 0.0182 40668TIP3 OH278577 3.564 3.716 4.501 0.0466 -0.2931 0.3758 40668TIP3 H178578 3.489 3.726 4.560 -1.1881 -3.8722 -0.3451 40668TIP3 H278579 3.637 3.692 4.558 0.0842 0.8822 0.8454 40669TIP3 OH278580 0.758 1.842 13.019 0.3008 0.6486 0.8420 40669TIP3 H178581 0.662 1.835 13.025 -0.1544 0.9896 -3.2788 40669TIP3 H278582 0.776 1.934 13.041 -0.3947 0.6973 1.2328 40670TIP3 OH278583 7.008 8.627 13.460 0.1309 -0.0949 0.4755 40670TIP3 H178584 7.008 8.594 13.550 -0.2808 0.5354 0.7150 40670TIP3 H278585 6.949 8.703 13.463 0.2327 0.0169 -0.2928 40671TIP3 OH278586 7.597 7.943 1.774 -0.1335 -0.0703 0.8152 40671TIP3 H178587 7.668 7.989 1.731 -1.1703 -0.9500 -2.0791 40671TIP3 H278588 7.621 7.850 1.768 -2.1858 -0.5474 -1.8334 40672TIP3 OH278589 3.170 5.054 5.078 -0.2398 -0.2627 -0.0243 40672TIP3 H178590 3.083 5.092 5.093 0.2258 0.7236 0.2672 40672TIP3 H278591 3.229 5.129 5.083 0.6403 -0.9471 -0.1010 40673TIP3 OH278592 3.374 8.771 0.312 0.1519 0.1037 -0.2872 40673TIP3 H178593 3.408 8.775 0.401 0.5018 -0.5410 -0.3819 40673TIP3 H278594 3.361 8.862 0.286 0.7791 0.3188 0.1435 40674TIP3 OH278595 0.799 0.237 3.066 -0.2628 -0.1111 -0.3147 40674TIP3 H178596 0.883 0.281 3.057 0.5286 -1.8851 -2.5317 40674TIP3 H278597 0.818 0.157 3.115 -1.1816 0.6134 1.3152 40675TIP3 OH278598 9.417 1.948 2.147 0.1852 0.0840 -0.1915 40675TIP3 H178599 9.328 1.983 2.149 -0.0819 -0.5778 -0.2425 40675TIP3 H278600 9.423 1.892 2.224 0.9347 0.9969 0.4350 40676TIP3 OH278601 0.444 11.215 13.472 0.2197 0.6675 0.1890 40676TIP3 H178602 0.446 11.225 13.377 0.0215 -3.4578 -0.4308 40676TIP3 H278603 0.352 11.197 13.492 0.3546 0.9305 1.0699 40677TIP3 OH278604 5.456 7.454 1.485 0.0151 0.1153 -0.1445 40677TIP3 H178605 5.528 7.513 1.462 0.0755 -0.7596 -2.6254 40677TIP3 H278606 5.383 7.511 1.508 0.8728 1.0692 0.2562 40678TIP3 OH278607 3.301 10.558 5.107 0.1312 0.0940 0.1202 40678TIP3 H178608 3.251 10.600 5.037 -1.6169 -0.9659 0.6586 40678TIP3 H278609 3.259 10.589 5.188 0.3997 -0.7740 0.6018 40679TIP3 OH278610 7.802 5.070 3.666 0.0475 0.1975 0.6578 40679TIP3 H178611 7.713 5.034 3.656 0.3827 -0.1237 -2.1756 40679TIP3 H278612 7.851 5.001 3.711 -0.2726 -1.3741 -1.2176 40680TIP3 OH278613 6.541 5.583 2.008 -0.2525 -0.6987 0.4161 40680TIP3 H178614 6.516 5.598 2.100 -0.2319 -0.2300 0.3482 40680TIP3 H278615 6.634 5.563 2.012 0.8482 3.4768 0.1670 40681TIP3 OH278616 7.733 6.290 2.493 0.3482 -0.1188 0.2774 40681TIP3 H178617 7.667 6.358 2.478 -0.8975 -1.1660 0.8147 40681TIP3 H278618 7.752 6.255 2.406 0.1634 0.1679 0.1216 40682TIP3 OH278619 10.709 1.645 3.759 0.0058 -0.3334 0.5345 40682TIP3 H178620 10.701 1.625 3.852 -0.7566 -0.3496 0.4690 40682TIP3 H278621 10.740 1.564 3.719 -1.3672 -0.8796 0.5272 40683TIP3 OH278622 3.931 3.106 3.057 -0.2428 0.3371 -0.3157 40683TIP3 H178623 3.956 3.194 3.027 0.3427 -0.3049 -1.7965 40683TIP3 H278624 3.848 3.088 3.012 0.8996 -0.8383 -2.0511 40684TIP3 OH278625 9.917 7.819 4.757 0.1003 -0.2644 -0.4552 40684TIP3 H178626 9.905 7.914 4.757 2.5894 0.1192 0.9444 40684TIP3 H278627 9.850 7.787 4.817 -1.9817 0.3163 -2.3072 40685TIP3 OH278628 8.780 6.641 5.035 0.5509 0.6490 0.0640 40685TIP3 H178629 8.859 6.695 5.027 -0.9069 2.8347 -0.3076 40685TIP3 H278630 8.708 6.703 5.037 -1.1260 -1.1584 2.0967 40686TIP3 OH278631 9.484 6.827 4.118 0.0895 -0.2211 0.4142 40686TIP3 H178632 9.507 6.834 4.211 0.9964 0.9646 0.1314 40686TIP3 H278633 9.494 6.734 4.098 -0.7952 -0.6185 1.6510 40687TIP3 OH278634 2.883 5.631 5.071 0.4651 -0.0762 -0.5490 40687TIP3 H178635 2.888 5.674 5.156 1.1446 1.3294 -1.2502 40687TIP3 H278636 2.885 5.537 5.090 0.5614 0.2188 0.9685 40688TIP3 OH278637 6.843 4.211 4.068 0.1779 0.0236 -0.2564 40688TIP3 H178638 6.811 4.299 4.088 -3.2320 -0.7004 -1.8780 40688TIP3 H278639 6.856 4.170 4.154 -0.1220 1.4304 0.4948 40689TIP3 OH278640 8.894 10.397 9.952 0.5427 0.0247 -0.5497 40689TIP3 H178641 8.911 10.457 9.879 -1.7062 -0.0081 -1.1649 40689TIP3 H278642 8.817 10.347 9.925 1.0310 -1.6191 0.8965 40690TIP3 OH278643 2.877 4.042 5.358 0.3815 -0.1663 0.0186 40690TIP3 H178644 2.816 4.037 5.432 -0.3561 0.7912 -0.5026 40690TIP3 H278645 2.946 3.979 5.379 -1.4067 -2.2199 0.0328 40691TIP3 OH278646 9.962 0.786 3.749 -0.1546 -0.2175 0.3784 40691TIP3 H178647 10.039 0.765 3.696 0.4015 -0.2766 1.1764 40691TIP3 H278648 9.968 0.727 3.824 -1.4579 -0.8046 0.0269 40692TIP3 OH278649 1.625 7.643 1.413 -0.1835 0.0485 0.1654 40692TIP3 H178650 1.607 7.736 1.404 -0.1391 0.3522 2.6037 40692TIP3 H278651 1.538 7.603 1.423 -0.1143 0.0804 0.9331 40693TIP3 OH278652 1.997 4.068 3.144 -0.1293 0.2217 0.3115 40693TIP3 H178653 1.912 4.109 3.160 -0.7911 -0.8921 -0.2254 40693TIP3 H278654 2.057 4.142 3.128 -0.9255 1.0287 0.9773 40694TIP3 OH278655 9.683 2.262 4.430 0.1123 -0.3690 -0.4581 40694TIP3 H178656 9.768 2.255 4.475 -0.1729 0.8249 0.3161 40694TIP3 H278657 9.621 2.285 4.500 -0.6957 -0.3644 -1.1660 40695TIP3 OH278658 1.011 11.165 3.815 0.9338 0.2108 0.1868 40695TIP3 H178659 1.102 11.183 3.795 1.1339 -0.8025 0.1369 40695TIP3 H278660 0.962 11.232 3.768 1.5357 -0.5618 -1.6344 40696TIP3 OH278661 5.680 11.127 2.523 -0.8135 0.1843 0.3673 40696TIP3 H178662 5.624 11.174 2.461 -0.8306 1.2341 1.1520 40696TIP3 H278663 5.719 11.196 2.576 0.4628 -0.6015 0.4754 40697TIP3 OH278664 0.364 8.518 2.411 0.5604 0.3664 0.0738 40697TIP3 H178665 0.352 8.458 2.484 2.3395 -0.4458 -0.2509 40697TIP3 H278666 0.424 8.585 2.444 -1.0592 1.7945 0.2931 40698TIP3 OH278667 5.925 3.666 11.857 -0.4938 -0.0732 -0.0861 40698TIP3 H178668 5.888 3.744 11.816 1.6708 0.6158 -0.8790 40698TIP3 H278669 5.854 3.632 11.912 -1.5469 2.4027 0.2398 40699TIP3 OH278670 8.069 9.092 3.905 -0.3443 0.1078 -0.2921 40699TIP3 H178671 8.103 9.140 3.829 0.2091 -0.5604 -0.4689 40699TIP3 H278672 7.993 9.044 3.871 -2.0732 2.2460 0.2789 40700TIP3 OH278673 0.584 6.176 3.756 -0.1960 -0.6510 0.1842 40700TIP3 H178674 0.663 6.216 3.721 -0.6986 -0.5687 -0.8971 40700TIP3 H278675 0.577 6.209 3.846 0.6081 -0.1108 0.0495 40701TIP3 OH278676 9.108 8.824 5.049 0.8582 0.8372 0.4356 40701TIP3 H178677 9.152 8.748 5.088 0.5585 -0.5272 -1.7268 40701TIP3 H278678 9.017 8.797 5.039 0.8744 1.2201 -0.9452 40702TIP3 OH278679 1.205 5.388 1.374 0.4525 -0.3109 0.2851 40702TIP3 H178680 1.141 5.324 1.407 1.3441 -1.9777 -1.0806 40702TIP3 H278681 1.201 5.379 1.279 1.6562 0.6271 0.1295 40703TIP3 OH278682 0.286 3.531 4.004 0.0833 -0.0604 -0.7873 40703TIP3 H178683 0.345 3.563 3.937 0.8091 1.2696 0.4356 40703TIP3 H278684 0.269 3.607 4.060 0.6818 -1.4363 1.3767 40704TIP3 OH278685 5.125 11.453 1.666 0.2311 -0.5256 -0.2411 40704TIP3 H178686 5.056 11.498 1.617 0.2627 -0.8394 -0.5723 40704TIP3 H278687 5.099 11.361 1.665 0.2641 -0.5454 0.2788 40705TIP3 OH278688 6.239 10.593 2.483 0.0657 0.3549 0.1486 40705TIP3 H178689 6.323 10.558 2.513 0.1913 -0.0990 -0.7022 40705TIP3 H278690 6.256 10.625 2.395 -0.3324 1.5275 0.4837 40706TIP3 OH278691 9.086 2.472 9.870 -0.9251 -0.1618 -0.4666 40706TIP3 H178692 9.140 2.489 9.793 -0.2088 -1.3285 -0.2434 40706TIP3 H278693 8.996 2.489 9.841 -0.5728 0.3577 -1.2695 40707TIP3 OH278694 0.647 10.216 11.590 -0.1145 -0.3725 0.0936 40707TIP3 H178695 0.670 10.230 11.682 -2.4567 -1.9427 1.0233 40707TIP3 H278696 0.597 10.293 11.566 -0.9064 -0.6779 0.6994 40708TIP3 OH278697 4.953 5.214 2.216 -0.0782 0.3879 0.3017 40708TIP3 H178698 4.884 5.279 2.229 -0.7894 -0.4265 0.6548 40708TIP3 H278699 4.931 5.143 2.276 1.7351 0.6244 1.3342 40709TIP3 OH278700 9.411 4.231 2.345 0.3451 -0.7026 -0.1253 40709TIP3 H178701 9.397 4.326 2.339 0.0151 -0.7769 -0.5601 40709TIP3 H278702 9.353 4.203 2.416 1.6367 -0.3507 1.1302 40710TIP3 OH278703 0.803 2.156 12.333 -0.3268 0.4069 -0.7586 40710TIP3 H178704 0.733 2.217 12.310 -0.3980 -0.5089 -3.2317 40710TIP3 H278705 0.835 2.188 12.418 -4.7782 -0.1010 1.3900 40711TIP3 OH278706 7.832 8.286 5.192 -0.2614 -0.2405 0.0227 40711TIP3 H178707 7.809 8.377 5.208 -0.8893 -0.6082 1.3845 40711TIP3 H278708 7.750 8.238 5.205 -0.4230 -0.8359 -2.6096 40712TIP3 OH278709 0.603 4.842 4.718 -0.3862 0.2173 -0.0328 40712TIP3 H178710 0.662 4.896 4.665 2.0376 -1.9674 0.2583 40712TIP3 H278711 0.582 4.898 4.794 2.5327 0.6664 0.5826 40713TIP3 OH278712 5.412 6.160 2.347 0.3060 -0.3874 0.9303 40713TIP3 H178713 5.432 6.119 2.263 0.1890 -1.5482 1.4437 40713TIP3 H278714 5.331 6.209 2.331 2.1834 2.4598 -0.5589 40714TIP3 OH278715 2.863 6.016 11.559 0.4175 0.0679 -0.1618 40714TIP3 H178716 2.892 6.075 11.489 -0.6353 0.3521 -0.3882 40714TIP3 H278717 2.941 5.967 11.584 1.7796 2.6920 1.2046 40715TIP3 OH278718 7.902 0.748 3.443 0.1912 0.3393 -0.4991 40715TIP3 H178719 7.851 0.738 3.523 0.2712 1.8037 -0.2364 40715TIP3 H278720 7.926 0.659 3.418 -0.6871 -0.2079 0.5456 40716TIP3 OH278721 9.630 7.880 0.009 -0.6217 -0.4791 -0.2628 40716TIP3 H178722 9.664 7.956 0.057 0.3310 -0.8863 -0.2950 40716TIP3 H278723 9.546 7.862 0.051 -0.1634 -0.3376 0.7306 40717TIP3 OH278724 3.509 7.737 3.454 -0.0542 0.1931 -0.0448 40717TIP3 H178725 3.513 7.798 3.381 -0.7924 -0.3351 -0.5374 40717TIP3 H278726 3.438 7.769 3.510 0.5350 0.6199 0.4715 40718TIP3 OH278727 9.089 1.933 1.608 0.2686 -0.4759 -0.0007 40718TIP3 H178728 9.130 1.847 1.611 0.3143 -0.4383 0.6563 40718TIP3 H278729 9.160 1.994 1.628 -0.2003 -0.4501 1.6963 40719TIP3 OH278730 4.407 7.136 5.211 -0.4506 -0.0538 -0.2502 40719TIP3 H178731 4.349 7.140 5.135 -0.1615 -3.0116 -0.7647 40719TIP3 H278732 4.416 7.042 5.229 1.2044 0.4654 2.1364 40720TIP3 OH278733 8.348 6.869 2.330 -0.1794 -0.0851 -0.1422 40720TIP3 H178734 8.327 6.932 2.260 0.6170 1.5325 1.0055 40720TIP3 H278735 8.342 6.784 2.288 -1.0394 0.7605 -1.8469 40721TIP3 OH278736 10.118 10.367 1.057 -0.0238 0.2047 -0.3309 40721TIP3 H178737 10.155 10.454 1.068 1.6974 -0.4759 -0.4351 40721TIP3 H278738 10.108 10.357 0.962 1.8834 -0.5026 -0.4923 40722TIP3 OH278739 5.687 4.794 12.276 0.0633 -0.1907 0.7313 40722TIP3 H178740 5.753 4.822 12.340 1.0657 -1.0458 0.1186 40722TIP3 H278741 5.653 4.712 12.312 0.2939 -0.4300 0.4125 40723TIP3 OH278742 10.269 10.163 1.211 0.1010 0.1658 0.0574 40723TIP3 H178743 10.229 10.221 1.146 0.0964 0.3331 0.2100 40723TIP3 H278744 10.363 10.175 1.200 0.1917 -1.4350 -1.4239 40724TIP3 OH278745 3.181 5.850 3.576 -0.3791 0.3471 -0.0437 40724TIP3 H178746 3.156 5.942 3.566 3.1522 1.4687 0.1399 40724TIP3 H278747 3.236 5.832 3.500 -0.8552 -1.6132 0.0156 40725TIP3 OH278748 9.820 3.722 12.990 -0.1489 -0.0334 0.6220 40725TIP3 H178749 9.900 3.768 12.967 -0.8815 1.1142 0.3092 40725TIP3 H278750 9.754 3.757 12.931 -0.1131 -3.9210 -2.0998 40726TIP3 OH278751 1.054 3.087 12.777 0.4726 0.0875 -0.0928 40726TIP3 H178752 1.033 3.173 12.811 -0.2959 0.8629 -2.3903 40726TIP3 H278753 1.148 3.090 12.760 0.4248 0.5117 -0.2758 40727TIP3 OH278754 9.245 8.021 3.015 -0.2212 -0.0328 0.3677 40727TIP3 H178755 9.246 7.952 3.082 -2.7086 0.5612 1.1123 40727TIP3 H278756 9.264 8.101 3.063 -2.2100 0.4249 0.4552 40728TIP3 OH278757 0.100 8.933 12.254 -0.2210 0.3556 -0.6171 40728TIP3 H178758 0.030 8.868 12.250 0.8192 -1.1835 2.6126 40728TIP3 H278759 0.169 8.897 12.199 -0.7948 0.3420 -1.3512 40729TIP3 OH278760 1.485 4.329 2.795 -0.3827 -0.4436 -0.3665 40729TIP3 H178761 1.577 4.328 2.820 -0.3774 -2.1187 -0.3305 40729TIP3 H278762 1.477 4.400 2.732 1.0181 -0.5528 -0.6821 40730TIP3 OH278763 9.595 1.578 0.138 0.2025 0.2974 0.2853 40730TIP3 H178764 9.563 1.626 0.215 -0.2278 -3.3136 2.6206 40730TIP3 H278765 9.690 1.576 0.150 0.1327 -0.3056 0.8248 40731TIP3 OH278766 5.411 0.570 4.169 -0.5958 0.5507 -0.1283 40731TIP3 H178767 5.436 0.661 4.154 -1.8629 0.8933 -0.2784 40731TIP3 H278768 5.393 0.565 4.263 3.4710 -0.6131 0.7762 40732TIP3 OH278769 0.965 10.937 1.206 0.2373 0.3292 -0.1828 40732TIP3 H178770 1.014 11.013 1.176 1.5890 -0.3208 0.2803 40732TIP3 H278771 0.996 10.866 1.149 -2.2805 0.3984 -1.8038 40733TIP3 OH278772 3.764 6.118 11.470 0.0282 -0.3549 0.4956 40733TIP3 H178773 3.827 6.079 11.531 0.5211 0.5141 0.5640 40733TIP3 H278774 3.763 6.211 11.493 1.1381 0.2379 -1.5774 40734TIP3 OH278775 7.815 5.915 3.841 -0.0267 -0.0020 0.1771 40734TIP3 H178776 7.861 5.995 3.868 -2.2650 0.9082 1.5615 40734TIP3 H278777 7.743 5.946 3.787 -0.9521 -1.0705 0.7581 40735TIP3 OH278778 4.134 2.962 2.052 -0.1382 0.8164 -0.2340 40735TIP3 H178779 4.225 2.940 2.069 -0.8836 -0.9090 2.0183 40735TIP3 H278780 4.091 2.955 2.137 -2.3128 2.0666 -1.1370 40736TIP3 OH278781 7.546 4.976 4.693 0.7041 -0.2665 -0.2224 40736TIP3 H178782 7.505 4.915 4.753 -1.7555 -0.0497 -1.5609 40736TIP3 H278783 7.584 4.921 4.624 -0.1126 -0.3776 -0.5958 40737TIP3 OH278784 10.996 5.068 5.121 0.6852 0.5031 0.1565 40737TIP3 H178785 11.031 5.137 5.064 0.8402 0.4132 0.1441 40737TIP3 H278786 10.934 5.021 5.065 -0.9270 1.8504 0.7121 40738TIP3 OH278787 11.325 8.102 13.606 -0.6266 -0.4651 -0.1225 40738TIP3 H178788 11.392 8.110 13.538 0.2939 1.7459 0.9839 40738TIP3 H278789 11.244 8.126 13.561 0.2665 3.2441 -0.0510 40739TIP3 OH278790 5.567 1.826 13.072 0.2938 0.1286 -0.2813 40739TIP3 H178791 5.588 1.739 13.107 -3.7888 -0.0542 2.4577 40739TIP3 H278792 5.598 1.887 13.139 0.0955 0.4964 -0.5192 40740TIP3 OH278793 11.161 7.041 1.924 0.3795 -0.9119 -0.4582 40740TIP3 H178794 11.090 7.104 1.936 2.4901 1.4245 0.3965 40740TIP3 H278795 11.162 6.992 2.007 1.4265 0.8829 0.6417 40741TIP3 OH278796 3.104 0.544 2.238 -0.0278 -0.4820 -0.2742 40741TIP3 H178797 3.119 0.590 2.155 -0.2337 -0.5015 -0.3226 40741TIP3 H278798 3.011 0.555 2.254 0.1677 0.2872 0.4032 40742TIP3 OH278799 8.692 2.121 3.980 0.5222 0.4198 -0.0852 40742TIP3 H178800 8.656 2.097 3.895 3.4083 3.9310 -2.6650 40742TIP3 H278801 8.759 2.055 3.997 -0.3700 -0.5598 -0.2502 40743TIP3 OH278802 9.172 9.114 9.558 -0.2291 0.0618 -0.4305 40743TIP3 H178803 9.152 9.185 9.620 0.5542 1.0810 -1.3048 40743TIP3 H278804 9.232 9.057 9.606 0.3496 0.8237 -0.2148 40744TIP3 OH278805 0.744 3.663 3.797 -0.1685 -0.3989 -0.2638 40744TIP3 H178806 0.839 3.657 3.804 -0.2072 -0.7658 0.0111 40744TIP3 H278807 0.713 3.575 3.821 -0.5192 -0.6341 -1.4833 40745TIP3 OH278808 10.313 3.564 1.415 -0.4248 0.4882 -0.2757 40745TIP3 H178809 10.234 3.510 1.418 -0.3205 0.3589 0.1375 40745TIP3 H278810 10.293 3.638 1.472 -0.0647 0.2084 0.2159 40746TIP3 OH278811 0.035 6.258 2.447 -0.2776 -0.1800 0.1641 40746TIP3 H178812 0.103 6.255 2.380 -0.6440 -0.4036 -0.2066 40746TIP3 H278813 -0.017 6.335 2.425 0.7686 0.9341 1.3735 40747TIP3 OH278814 11.508 2.377 0.995 0.2044 -0.5233 0.1558 40747TIP3 H178815 11.511 2.282 0.985 -0.8831 -0.6247 0.6132 40747TIP3 H278816 11.566 2.396 1.069 1.0277 -0.7371 -0.4229 40748TIP3 OH278817 9.571 0.041 1.077 -0.4967 -0.0530 0.2689 40748TIP3 H178818 9.561 0.046 1.172 -1.5288 1.5030 0.1130 40748TIP3 H278819 9.659 0.073 1.060 0.4182 -2.1606 0.8090 40749TIP3 OH278820 11.265 4.786 3.880 -0.5124 -0.1697 0.3521 40749TIP3 H178821 11.182 4.831 3.868 0.0956 0.9235 0.1217 40749TIP3 H278822 11.332 4.851 3.857 0.3786 -1.6599 -1.6991 40750TIP3 OH278823 7.646 1.217 3.543 0.0668 0.1589 0.4874 40750TIP3 H178824 7.567 1.238 3.593 -0.3195 0.5290 -0.2589 40750TIP3 H278825 7.669 1.299 3.500 -1.4059 -0.8402 -2.4231 40751TIP3 OH278826 10.470 8.904 3.134 -1.0907 -0.3856 -0.2779 40751TIP3 H178827 10.375 8.915 3.135 -1.3424 -2.2281 0.7693 40751TIP3 H278828 10.505 8.991 3.150 -2.6262 0.1985 0.0013 40752TIP3 OH278829 11.535 9.377 3.226 -0.2684 -0.2114 0.2029 40752TIP3 H178830 11.618 9.346 3.263 -0.3705 -0.2076 0.4393 40752TIP3 H278831 11.551 9.379 3.131 0.9415 2.4906 0.3840 40753TIP3 OH278832 9.562 8.247 0.878 -0.2639 -0.0845 0.4318 40753TIP3 H178833 9.511 8.206 0.947 0.5928 -2.1359 -0.0748 40753TIP3 H278834 9.498 8.296 0.826 -1.1458 0.1945 1.7502 40754TIP3 OH278835 8.574 9.235 5.261 0.2215 -0.1293 0.0704 40754TIP3 H178836 8.665 9.261 5.275 -0.8826 2.6952 3.1903 40754TIP3 H278837 8.564 9.155 5.312 0.7188 0.1077 0.5472 40755TIP3 OH278838 10.600 10.379 4.331 0.0010 0.4820 -1.0138 40755TIP3 H178839 10.656 10.306 4.359 0.4239 1.2177 0.1178 40755TIP3 H278840 10.632 10.401 4.243 0.9864 0.3808 -0.6922 40756TIP3 OH278841 1.234 10.337 3.601 0.4328 -0.4676 0.1138 40756TIP3 H178842 1.266 10.309 3.515 -1.6732 -0.8009 -0.6229 40756TIP3 H278843 1.156 10.389 3.581 1.4021 1.7698 1.7167 40757TIP3 OH278844 8.297 2.318 12.007 -0.4717 0.3659 -0.0928 40757TIP3 H178845 8.346 2.379 12.062 -0.0779 -0.5515 0.6009 40757TIP3 H278846 8.257 2.373 11.940 -1.8432 1.6548 1.7208 40758TIP3 OH278847 7.081 7.089 9.071 -0.0043 -0.4484 0.1719 40758TIP3 H178848 7.028 7.166 9.052 0.6486 -0.0642 -0.1190 40758TIP3 H278849 7.103 7.052 8.985 1.4031 0.2310 0.2115 40759TIP3 OH278850 7.126 4.287 2.758 0.2654 0.1238 0.5832 40759TIP3 H178851 7.183 4.288 2.834 -0.9940 -1.1719 1.6100 40759TIP3 H278852 7.088 4.375 2.755 0.2269 0.1523 1.5538 40760TIP3 OH278853 2.041 5.844 0.884 -0.0730 -0.4937 0.1137 40760TIP3 H178854 1.968 5.882 0.834 -0.5054 -1.6078 -0.1339 40760TIP3 H278855 2.110 5.830 0.819 0.4995 0.8461 0.4037 40761TIP3 OH278856 10.014 4.629 4.288 0.0052 -0.5302 0.1398 40761TIP3 H178857 9.940 4.651 4.344 0.0058 -0.4517 0.1100 40761TIP3 H278858 10.048 4.714 4.259 -0.3071 -0.5799 -0.3884 40762TIP3 OH278859 6.962 7.541 13.250 -0.4507 -0.3097 0.5359 40762TIP3 H178860 6.922 7.593 13.180 -0.9313 -1.5837 -0.1560 40762TIP3 H278861 6.888 7.498 13.294 -0.0797 -0.2377 1.2513 40763TIP3 OH278862 1.688 6.212 0.335 -0.7285 0.3798 0.0143 40763TIP3 H178863 1.722 6.301 0.323 -0.5359 0.4213 0.7980 40763TIP3 H278864 1.710 6.167 0.253 -0.4598 0.9338 -0.2267 40764TIP3 OH278865 8.387 2.687 3.602 -0.1863 0.1893 -0.1758 40764TIP3 H178866 8.431 2.768 3.577 -0.9518 0.9719 0.9226 40764TIP3 H278867 8.458 2.627 3.626 0.4637 0.0284 -2.3126 40765TIP3 OH278868 10.455 1.389 1.984 0.6773 0.0954 -1.0156 40765TIP3 H178869 10.539 1.397 2.029 0.9806 0.5332 -1.6447 40765TIP3 H278870 10.446 1.470 1.935 0.2095 -0.2367 -1.4961 40766TIP3 OH278871 6.788 1.301 1.932 0.2918 0.1011 0.6632 40766TIP3 H178872 6.696 1.303 1.906 0.7293 0.6875 -0.9244 40766TIP3 H278873 6.798 1.378 1.989 0.5135 2.1767 -1.9452 40767TIP3 OH278874 9.317 8.490 0.045 -0.0830 0.5051 -0.5582 40767TIP3 H178875 9.405 8.460 0.021 -0.0316 0.1078 0.1245 40767TIP3 H278876 9.268 8.486 -0.037 0.2053 -0.4538 -0.6991 40768TIP3 OH278877 8.775 5.198 12.175 -0.2603 0.3313 -0.0332 40768TIP3 H178878 8.803 5.111 12.148 0.2437 1.0683 -2.0111 40768TIP3 H278879 8.817 5.257 12.114 -2.1544 1.8367 0.0385 40769TIP3 OH278880 0.469 5.221 12.820 0.6460 -0.3696 -0.4588 40769TIP3 H178881 0.455 5.196 12.729 -0.4653 -2.1569 0.1442 40769TIP3 H278882 0.471 5.317 12.818 -2.6172 -0.1772 -2.0003 40770TIP3 OH278883 0.908 2.790 9.173 0.3053 0.4546 0.3773 40770TIP3 H178884 0.929 2.852 9.103 1.0294 -0.4507 -0.2296 40770TIP3 H278885 0.992 2.774 9.217 0.3305 -0.8715 -0.1276 40771TIP3 OH278886 0.449 6.667 3.341 -0.0549 -0.3616 0.0414 40771TIP3 H178887 0.388 6.726 3.387 0.4955 0.2374 0.0125 40771TIP3 H278888 0.468 6.599 3.404 1.5109 1.0053 1.1219 40772TIP3 OH278889 5.242 5.561 9.779 -0.4607 -0.0537 0.1155 40772TIP3 H178890 5.331 5.579 9.746 -0.3863 -3.0305 -1.6970 40772TIP3 H278891 5.233 5.617 9.856 3.3714 -0.3298 0.9646 40773TIP3 OH278892 3.840 3.070 13.211 -0.3721 -0.0725 -0.0112 40773TIP3 H178893 3.936 3.074 13.208 -0.4137 0.8496 -0.2242 40773TIP3 H278894 3.817 3.092 13.301 -0.3972 0.0857 -0.0552 40774TIP3 OH278895 9.810 3.432 4.084 -0.4730 0.6749 -0.1615 40774TIP3 H178896 9.751 3.367 4.047 1.2798 -1.0329 -0.1142 40774TIP3 H278897 9.784 3.440 4.176 -1.1684 0.6119 -0.3503 40775TIP3 OH278898 7.025 7.804 1.035 0.4954 -0.9612 0.2503 40775TIP3 H178899 6.942 7.851 1.040 1.2928 0.3830 2.2204 40775TIP3 H278900 7.042 7.777 1.125 1.5210 -2.4665 -0.3648 40776TIP3 OH278901 7.577 6.060 1.297 0.1643 -0.4573 -0.2600 40776TIP3 H178902 7.578 6.147 1.337 -0.4520 -0.4179 -0.3084 40776TIP3 H278903 7.631 6.006 1.354 -2.0459 -0.8154 1.6538 40777TIP3 OH278904 0.756 1.580 1.005 -0.2832 -0.3222 -0.3532 40777TIP3 H178905 0.831 1.570 0.946 0.5819 -0.5256 0.7530 40777TIP3 H278906 0.684 1.538 0.958 1.0761 -3.3215 0.0064 40778TIP3 OH278907 9.639 5.766 3.447 -0.0775 0.6114 0.3496 40778TIP3 H178908 9.550 5.744 3.473 -0.9001 0.4318 -2.3233 40778TIP3 H278909 9.634 5.858 3.420 0.2591 0.2983 -0.8364 40779TIP3 OH278910 6.130 1.947 3.013 -0.1125 0.7628 0.3517 40779TIP3 H178911 6.186 2.024 3.005 -0.0006 0.5589 -1.1998 40779TIP3 H278912 6.176 1.890 3.076 -0.1250 1.8651 1.3899 40780TIP3 OH278913 4.812 6.472 1.574 -0.7039 0.1694 -0.1522 40780TIP3 H178914 4.794 6.391 1.526 2.2847 0.8580 -2.7267 40780TIP3 H278915 4.837 6.443 1.662 -3.7531 -1.2986 0.3774 40781TIP3 OH278916 8.113 5.347 2.843 -0.0925 -0.1230 -0.1391 40781TIP3 H178917 8.073 5.338 2.756 -3.8719 2.3448 1.0939 40781TIP3 H278918 8.039 5.353 2.903 2.3474 -0.7853 3.2272 40782TIP3 OH278919 4.006 4.716 1.710 0.1137 -0.0806 -0.1389 40782TIP3 H178920 3.941 4.652 1.680 -0.9080 0.9638 -0.1980 40782TIP3 H278921 3.963 4.762 1.782 0.7919 0.6335 -0.1831 40783TIP3 OH278922 7.040 10.600 13.599 0.4618 -0.4345 0.0181 40783TIP3 H178923 7.043 10.662 13.526 0.3903 0.3020 0.6381 40783TIP3 H278924 7.008 10.519 13.559 1.0403 -0.2252 -0.8969 40784TIP3 OH278925 5.599 9.920 1.894 -0.6632 -0.1326 -0.1405 40784TIP3 H178926 5.621 9.865 1.968 0.3045 0.0989 -0.2384 40784TIP3 H278927 5.629 10.008 1.920 -1.0736 0.1060 -0.4673 40785TIP3 OH278928 3.562 7.716 3.712 -0.5010 -0.2234 0.3478 40785TIP3 H178929 3.577 7.795 3.764 -0.2565 0.1346 -0.2543 40785TIP3 H278930 3.584 7.742 3.622 2.2845 -1.7192 0.5000 40786TIP3 OH278931 6.508 10.607 1.353 0.3073 0.1600 0.4956 40786TIP3 H178932 6.437 10.564 1.305 -2.0388 0.4606 3.3984 40786TIP3 H278933 6.534 10.679 1.296 -1.4328 -0.2129 -0.8928 40787TIP3 OH278934 9.677 7.849 12.466 -0.4599 0.0667 0.5262 40787TIP3 H178935 9.656 7.872 12.556 -2.0034 -0.7361 0.3923 40787TIP3 H278936 9.772 7.837 12.466 -0.1337 2.1651 1.5346 40788TIP3 OH278937 5.510 5.506 5.282 0.1865 -0.1002 0.2693 40788TIP3 H178938 5.482 5.587 5.238 0.1904 -0.7430 -0.9700 40788TIP3 H278939 5.430 5.455 5.292 0.4274 -0.6358 -0.4670 40789TIP3 OH278940 10.240 8.740 11.321 0.0097 0.0825 0.3303 40789TIP3 H178941 10.185 8.790 11.382 0.5492 -0.1654 1.0402 40789TIP3 H278942 10.215 8.771 11.234 -1.0281 0.1988 0.6577 40790TIP3 OH278943 2.435 8.585 4.539 0.4701 -0.1181 0.0139 40790TIP3 H178944 2.493 8.581 4.462 1.5150 1.1440 0.7001 40790TIP3 H278945 2.495 8.598 4.613 -0.6804 1.1724 0.7528 40791TIP3 OH278946 5.859 2.477 3.552 0.4210 -0.3310 -0.0048 40791TIP3 H178947 5.938 2.425 3.567 0.8255 0.5310 1.0293 40791TIP3 H278948 5.832 2.505 3.639 -0.4062 0.2708 -0.4409 40792TIP3 OH278949 9.233 6.746 3.327 0.0604 -0.1251 0.2863 40792TIP3 H178950 9.231 6.743 3.422 -0.3408 -1.0875 0.2562 40792TIP3 H278951 9.167 6.812 3.304 1.2510 1.2708 0.6952 40793TIP3 OH278952 5.853 6.959 12.681 -0.4572 -0.1007 0.0718 40793TIP3 H178953 5.782 6.996 12.629 1.5349 1.4500 -1.7692 40793TIP3 H278954 5.822 6.963 12.771 -2.4717 1.0104 -0.5975 40794TIP3 OH278955 3.042 10.157 0.232 -0.1946 0.3792 -0.2446 40794TIP3 H178956 3.046 10.124 0.143 -1.8082 2.0985 -1.0185 40794TIP3 H278957 2.965 10.116 0.270 2.0382 -2.6331 1.4640 40795TIP3 OH278958 9.931 1.686 3.984 0.2386 -0.1791 -0.2518 40795TIP3 H178959 9.913 1.753 3.919 -1.1856 1.5172 1.7703 40795TIP3 H278960 9.863 1.697 4.050 1.3357 -2.1144 1.3166 40796TIP3 OH278961 10.603 6.777 5.027 -0.5621 -0.0864 0.0563 40796TIP3 H178962 10.586 6.685 5.047 -1.5566 0.3590 1.4049 40796TIP3 H278963 10.695 6.779 5.001 0.2185 -1.1260 2.4113 40797TIP3 OH278964 8.588 3.138 0.899 0.4958 0.1599 0.3848 40797TIP3 H178965 8.593 3.141 0.995 0.1935 0.4795 0.3917 40797TIP3 H278966 8.501 3.171 0.879 -0.7473 -2.9658 0.1457 40798TIP3 OH278967 5.029 4.686 3.796 -0.3590 -0.0578 0.2984 40798TIP3 H178968 4.936 4.704 3.784 -0.3679 -0.5223 -0.4393 40798TIP3 H278969 5.071 4.721 3.717 -0.1520 -1.4920 -0.2683 40799TIP3 OH278970 2.332 0.592 1.022 -0.2403 -0.0050 -0.4567 40799TIP3 H178971 2.269 0.662 1.042 -0.4805 -0.1844 -0.5884 40799TIP3 H278972 2.303 0.557 0.938 -0.6336 -0.8561 0.0291 40800TIP3 OH278973 9.816 11.602 9.573 -0.7070 -0.0420 -0.0958 40800TIP3 H178974 9.802 11.641 9.486 -1.2743 -1.4221 -0.6588 40800TIP3 H278975 9.743 11.541 9.583 0.4179 -1.3357 0.5112 40801TIP3 OH278976 11.079 4.891 12.491 -0.0003 -0.3925 -0.3289 40801TIP3 H178977 11.168 4.883 12.456 0.2084 -1.5184 0.4062 40801TIP3 H278978 11.069 4.815 12.548 -1.3859 -0.1898 -0.2733 40802TIP3 OH278979 0.071 10.133 11.778 -0.1356 0.3631 0.3866 40802TIP3 H178980 0.130 10.092 11.714 -1.1894 0.0291 -0.3934 40802TIP3 H278981 -0.011 10.085 11.770 -0.7199 1.2292 0.9994 40803TIP3 OH278982 4.865 2.292 1.102 -0.1202 -0.1096 0.0068 40803TIP3 H178983 4.835 2.241 1.178 -0.3498 0.6157 0.4121 40803TIP3 H278984 4.935 2.239 1.064 -0.0415 -0.5126 0.6941 40804TIP3 OH278985 9.288 2.326 12.575 -0.0781 -1.3943 -0.3145 40804TIP3 H178986 9.301 2.232 12.567 -1.2318 -1.5443 -0.6675 40804TIP3 H278987 9.270 2.356 12.486 3.4879 -0.2577 -0.8066 40805TIP3 OH278988 10.260 7.571 3.276 -0.3043 -0.5387 0.1703 40805TIP3 H178989 10.260 7.628 3.353 0.2948 -1.9748 1.2895 40805TIP3 H278990 10.213 7.492 3.304 -0.5997 -0.8555 -1.1394 40806TIP3 OH278991 0.393 2.560 11.315 -0.4668 -0.0093 -0.4150 40806TIP3 H178992 0.444 2.620 11.260 -1.3178 -0.1028 -1.3406 40806TIP3 H278993 0.338 2.617 11.368 0.1466 0.0736 0.1451 40807TIP3 OH278994 0.114 6.250 3.590 -0.1148 0.3371 -0.2867 40807TIP3 H178995 0.026 6.233 3.558 0.5084 -1.6793 -1.0542 40807TIP3 H278996 0.126 6.190 3.663 1.0303 -0.2894 -0.9575 40808TIP3 OH278997 10.630 8.396 1.507 -0.6557 -0.2495 -0.2995 40808TIP3 H178998 10.535 8.409 1.498 -0.9852 -1.4963 1.0453 40808TIP3 H278999 10.640 8.302 1.521 0.8620 -0.2292 -1.0612 40809TIP3 OH279000 6.535 3.429 4.146 0.3616 0.3319 1.0292 40809TIP3 H179001 6.572 3.517 4.143 0.4516 0.2670 -0.1077 40809TIP3 H279002 6.611 3.372 4.163 0.5858 0.3231 0.0410 40810TIP3 OH279003 11.216 6.930 11.074 -0.0278 0.1672 0.3154 40810TIP3 H179004 11.255 7.012 11.104 0.2547 0.6916 -1.3920 40810TIP3 H279005 11.197 6.882 11.154 -0.5199 2.0380 1.3771 40811TIP3 OH279006 9.878 7.606 10.441 -0.3233 0.7848 -0.1168 40811TIP3 H179007 9.970 7.594 10.416 0.1496 1.4721 1.1779 40811TIP3 H279008 9.852 7.522 10.478 0.3113 1.0685 1.0257 40812TIP3 OH279009 10.104 0.967 2.662 -0.2726 -0.1239 -0.0316 40812TIP3 H179010 10.154 0.967 2.581 0.6346 1.3310 0.4965 40812TIP3 H279011 10.134 0.889 2.708 -0.9430 -1.0790 -1.1445 40813TIP3 OH279012 7.508 5.616 1.593 0.1044 -0.4703 -0.0070 40813TIP3 H179013 7.604 5.618 1.587 0.2075 0.5926 1.4921 40813TIP3 H279014 7.479 5.617 1.502 1.5119 0.0929 -0.4849 40814TIP3 OH279015 11.065 7.671 4.195 -0.1319 -0.2647 -0.1828 40814TIP3 H179016 11.103 7.656 4.109 -0.2809 -1.6089 -0.0356 40814TIP3 H279017 10.976 7.637 4.189 -0.4848 0.5586 0.2099 40815TIP3 OH279018 0.521 5.780 10.938 -0.4698 -0.2032 -0.1818 40815TIP3 H179019 0.616 5.779 10.927 -0.5055 -2.6813 -0.8214 40815TIP3 H279020 0.490 5.703 10.891 -2.7811 0.3028 0.3566 40816TIP3 OH279021 7.993 6.678 4.218 -0.3180 -0.1650 0.6328 40816TIP3 H179022 7.976 6.761 4.174 -3.7682 -0.8114 0.4960 40816TIP3 H279023 8.004 6.702 4.310 0.1501 0.5616 0.3972 40817TIP3 OH279024 0.658 4.005 10.568 0.8890 0.2843 0.4388 40817TIP3 H179025 0.637 4.054 10.647 0.9186 -0.9539 1.2446 40817TIP3 H279026 0.656 3.913 10.595 -0.4342 -0.2685 -1.2984 40818TIP3 OH279027 8.356 11.587 11.427 -0.1006 0.6300 -0.4191 40818TIP3 H179028 8.288 11.523 11.405 -0.1316 -0.2747 2.1082 40818TIP3 H279029 8.309 11.656 11.474 0.3003 1.5073 -1.2501 40819TIP3 OH279030 2.216 10.978 4.458 0.4632 0.0680 0.4735 40819TIP3 H179031 2.202 10.978 4.552 1.3082 0.6252 0.6084 40819TIP3 H279032 2.273 10.902 4.442 -1.5379 -1.4237 0.0927 40820TIP3 OH279033 0.327 7.433 10.134 -0.0350 0.2460 0.6335 40820TIP3 H179034 0.232 7.428 10.141 -0.2970 0.1991 -2.0445 40820TIP3 H279035 0.358 7.352 10.175 -1.3919 -1.1983 -0.9976 40821TIP3 OH279036 6.701 4.405 0.903 0.1781 -0.2453 0.2978 40821TIP3 H179037 6.641 4.337 0.933 -0.0127 -0.6773 -0.9940 40821TIP3 H279038 6.768 4.358 0.855 0.7175 0.3784 0.4270 40822TIP3 OH279039 11.084 3.031 11.827 0.4300 -0.7279 -0.0375 40822TIP3 H179040 11.116 3.062 11.743 -0.9579 0.1327 -0.2808 40822TIP3 H279041 11.162 3.001 11.873 2.2839 4.3685 0.7598 40823TIP3 OH279042 3.375 5.998 10.216 -0.3619 -0.2586 -0.9709 40823TIP3 H179043 3.353 5.922 10.270 1.0342 1.3179 2.0457 40823TIP3 H279044 3.456 6.032 10.254 -0.0944 1.8781 -3.1909 40824TIP3 OH279045 7.816 10.465 3.872 -0.9671 -0.1901 0.0833 40824TIP3 H179046 7.861 10.528 3.928 -0.0436 -0.5213 -0.2650 40824TIP3 H279047 7.740 10.437 3.923 -0.0272 -0.6476 1.2647 40825TIP3 OH279048 8.216 11.022 1.106 -0.0082 -0.3488 0.4905 40825TIP3 H179049 8.121 11.029 1.096 -0.6017 -5.5489 -0.1780 40825TIP3 H279050 8.252 11.057 1.025 -1.3193 1.2330 0.5396 40826TIP3 OH279051 3.112 2.830 3.493 -0.1444 -0.6915 -0.0994 40826TIP3 H179052 3.107 2.759 3.430 -0.1860 0.0929 -0.9989 40826TIP3 H279053 3.205 2.835 3.516 0.1001 -0.0814 -1.1715 40827TIP3 OH279054 9.473 3.349 11.607 0.1553 -0.4886 -0.0091 40827TIP3 H179055 9.515 3.287 11.666 0.3731 -0.4155 -0.0868 40827TIP3 H279056 9.495 3.435 11.642 0.2220 -0.4464 -0.1552 40828TIP3 OH279057 0.413 7.533 0.863 -0.2152 0.0998 -0.0540 40828TIP3 H179058 0.502 7.504 0.881 0.5273 2.2990 0.1435 40828TIP3 H279059 0.388 7.584 0.939 -0.7040 1.5052 -1.1104 40829TIP3 OH279060 0.411 3.957 1.679 -0.4448 -0.0546 0.3066 40829TIP3 H179061 0.489 3.902 1.691 -0.4145 0.1985 1.3766 40829TIP3 H279062 0.411 3.978 1.586 -1.1376 -2.8845 -0.4338 40830TIP3 OH279063 11.066 2.040 3.739 0.4056 -0.3198 0.2032 40830TIP3 H179064 11.020 1.957 3.755 -0.8243 0.1464 -0.7690 40830TIP3 H279065 11.118 2.024 3.661 -0.3259 -0.0129 -0.3637 40831TIP3 OH279066 2.625 2.081 0.605 0.4249 -0.4354 -0.0213 40831TIP3 H179067 2.592 1.996 0.635 -0.6133 0.2408 0.8603 40831TIP3 H279068 2.680 2.112 0.677 -0.1071 0.1132 0.1631 40832TIP3 OH279069 9.479 4.503 11.840 -0.4123 -0.1324 0.2008 40832TIP3 H179070 9.484 4.551 11.757 0.3558 -1.4967 -0.5747 40832TIP3 H279071 9.460 4.412 11.814 1.1153 -0.8455 1.4158 40833TIP3 OH279072 9.670 9.306 13.209 -0.2887 -0.1332 -0.3077 40833TIP3 H179073 9.703 9.395 13.199 -0.0772 -0.1218 0.4101 40833TIP3 H279074 9.746 9.250 13.189 0.3621 -0.1012 1.8466 40834TIP3 OH279075 0.409 8.447 13.000 0.0242 0.6318 0.4438 40834TIP3 H179076 0.450 8.365 12.975 -1.1980 0.0655 0.2031 40834TIP3 H279077 0.479 8.512 12.997 0.7678 -0.1990 -0.4518 40835TIP3 OH279078 1.893 4.559 2.716 0.1597 -1.1412 -0.9118 40835TIP3 H179079 1.804 4.564 2.749 0.0963 -2.6693 -0.7437 40835TIP3 H279080 1.884 4.523 2.627 0.5097 0.3395 -1.5767 40836TIP3 OH279081 10.623 6.362 4.742 -0.2247 0.1395 -0.1613 40836TIP3 H179082 10.579 6.444 4.720 -0.8004 -0.6345 -2.1211 40836TIP3 H279083 10.601 6.347 4.834 -2.4599 0.7707 -0.5241 40837TIP3 OH279084 2.073 4.236 5.398 -0.3114 -0.3499 -0.0814 40837TIP3 H179085 2.132 4.310 5.384 -1.3725 0.0537 -3.3344 40837TIP3 H279086 2.119 4.161 5.362 -0.6091 -0.6179 0.0893 40838TIP3 OH279087 10.121 3.778 0.609 0.3273 0.7537 -0.5758 40838TIP3 H179088 10.127 3.765 0.704 -1.7244 1.5359 -0.2768 40838TIP3 H279089 10.042 3.832 0.598 -0.0437 -0.1530 -2.7941 40839TIP3 OH279090 8.374 9.426 4.609 0.0872 -0.0103 0.4128 40839TIP3 H179091 8.295 9.392 4.650 -0.6174 -1.3054 -1.8626 40839TIP3 H279092 8.345 9.507 4.566 0.1251 -0.1940 0.0395 40840TIP3 OH279093 9.109 0.238 2.520 -0.0418 0.3602 -0.2490 40840TIP3 H179094 9.029 0.212 2.474 0.1907 -1.4797 0.3155 40840TIP3 H279095 9.147 0.305 2.464 -1.1333 0.0828 -1.3842 40841TIP3 OH279096 0.450 5.163 11.097 -0.2799 0.6374 -0.1764 40841TIP3 H179097 0.457 5.259 11.092 0.0951 0.6904 1.1330 40841TIP3 H279098 0.385 5.147 11.165 1.7113 -0.0251 1.6897 40842TIP3 OH279099 5.376 1.059 2.341 -0.1566 -0.0177 -0.9284 40842TIP3 H179100 5.390 0.965 2.344 -1.1946 -0.1676 1.4938 40842TIP3 H279101 5.462 1.097 2.359 0.1804 -0.4870 -1.5198 40843TIP3 OH279102 8.385 4.606 2.729 -0.1084 -0.0911 0.4100 40843TIP3 H179103 8.474 4.572 2.718 0.3724 0.8353 1.2577 40843TIP3 H279104 8.343 4.591 2.644 0.3208 -1.9970 0.4760 40844TIP3 OH279105 5.065 4.815 3.045 -0.3996 0.4870 0.2353 40844TIP3 H179106 5.088 4.723 3.058 -1.6775 -0.0038 -0.8060 40844TIP3 H279107 5.093 4.859 3.126 1.2064 -0.6007 0.3193 40845TIP3 OH279108 4.377 11.109 3.494 -0.0554 -0.1009 -0.3170 40845TIP3 H179109 4.430 11.084 3.419 0.8324 -0.4535 0.4123 40845TIP3 H279110 4.372 11.031 3.548 -2.1223 -0.3675 -0.7879 40846TIP3 OH279111 3.205 4.380 5.053 0.3810 -0.0210 0.4894 40846TIP3 H179112 3.135 4.408 5.111 -0.5820 0.4775 -0.8643 40846TIP3 H279113 3.272 4.448 5.061 0.0686 0.2593 0.6949 40847TIP3 OH279114 10.479 6.918 3.512 0.1294 -0.4721 0.1890 40847TIP3 H179115 10.568 6.885 3.518 -0.0393 -1.7836 -2.5317 40847TIP3 H279116 10.481 7.003 3.554 2.6436 -0.5179 0.2931 40848TIP3 OH279117 9.827 5.393 4.270 0.5806 0.2157 0.2909 40848TIP3 H179118 9.892 5.459 4.246 -0.3925 0.7025 -1.1411 40848TIP3 H279119 9.747 5.443 4.285 0.5857 -0.3318 2.4550 40849TIP3 OH279120 11.024 6.043 4.642 0.4880 -0.8719 -0.3483 40849TIP3 H179121 10.964 6.026 4.569 0.2050 -0.8274 -0.1257 40849TIP3 H279122 10.976 6.103 4.699 1.0854 -0.1401 -0.6078 40850TIP3 OH279123 7.354 6.786 12.847 0.0660 0.0208 0.0805 40850TIP3 H179124 7.358 6.779 12.942 -0.5335 1.8284 0.2620 40850TIP3 H279125 7.392 6.872 12.827 0.6841 -0.5527 -1.3714 40851TIP3 OH279126 1.500 8.875 2.605 -0.8582 0.3926 -0.4182 40851TIP3 H179127 1.443 8.933 2.554 0.8807 2.0610 -0.5736 40851TIP3 H279128 1.561 8.934 2.649 0.0601 -1.2587 0.6148 40852TIP3 OH279129 7.857 8.333 4.829 -0.0769 -0.1329 0.4254 40852TIP3 H179130 7.810 8.415 4.837 0.0573 -0.1231 1.2015 40852TIP3 H279131 7.908 8.326 4.910 -0.3135 -1.1200 0.5066 40853TIP3 OH279132 5.825 6.427 0.570 0.2138 0.2157 -0.2290 40853TIP3 H179133 5.849 6.334 0.575 0.2832 -0.0805 -3.6571 40853TIP3 H279134 5.752 6.436 0.631 -0.2257 -2.2459 -0.2791 40854TIP3 OH279135 0.454 6.300 9.209 -0.2528 -0.2620 -0.0964 40854TIP3 H179136 0.448 6.321 9.116 -2.3911 -1.2700 -0.2459 40854TIP3 H279137 0.408 6.216 9.217 -0.8014 0.1887 1.9698 40855TIP3 OH279138 10.841 7.862 3.267 0.4466 -0.6060 0.1450 40855TIP3 H179139 10.873 7.789 3.213 -1.0007 -1.7468 0.7511 40855TIP3 H279140 10.746 7.863 3.252 0.2802 0.3431 1.1366 40856TIP3 OH279141 9.729 7.519 13.051 -0.4981 -0.3984 0.0931 40856TIP3 H179142 9.822 7.500 13.066 -0.9239 -1.6285 1.3723 40856TIP3 H279143 9.683 7.467 13.116 -2.0975 0.3439 -0.3940 40857TIP3 OH279144 1.294 1.633 12.857 -0.3544 -0.1060 -0.0685 40857TIP3 H179145 1.370 1.628 12.914 0.9251 2.2454 -1.4162 40857TIP3 H279146 1.276 1.542 12.834 0.5863 -0.9004 2.0953 40858TIP3 OH279147 2.267 7.897 0.751 -0.0278 -0.3092 -0.5858 40858TIP3 H179148 2.308 7.930 0.831 -0.3448 -0.0351 -0.5306 40858TIP3 H279149 2.332 7.911 0.682 0.5587 -1.2821 -0.2443 40859TIP3 OH279150 10.541 4.795 2.042 0.0999 0.6215 0.0354 40859TIP3 H179151 10.544 4.743 2.123 0.6316 0.5570 -0.0255 40859TIP3 H279152 10.616 4.854 2.048 0.5718 0.1277 -0.7341 40860TIP3 OH279153 10.946 8.218 12.844 -0.6410 -0.0532 -0.0665 40860TIP3 H179154 10.898 8.200 12.763 -0.5312 1.3251 -0.4555 40860TIP3 H279155 11.038 8.207 12.820 -0.6285 -0.0945 -0.0027 40861TIP3 OH279156 9.705 8.291 2.974 0.0294 0.0711 -0.0109 40861TIP3 H179157 9.749 8.210 2.949 1.3369 0.1207 1.8986 40861TIP3 H279158 9.638 8.304 2.906 1.9566 -0.8105 -2.2187 40862TIP3 OH279159 2.149 5.161 11.844 0.2368 0.0567 -0.2147 40862TIP3 H179160 2.171 5.134 11.933 -0.2009 0.2097 -0.0572 40862TIP3 H279161 2.183 5.251 11.838 0.5664 -0.0714 -0.3191 40863TIP3 OH279162 8.107 1.630 10.468 -0.2934 -0.2775 0.3727 40863TIP3 H179163 8.087 1.706 10.522 -2.1414 -0.1250 -0.4529 40863TIP3 H279164 8.136 1.563 10.530 0.3249 0.7397 1.2187 40864TIP3 OH279165 10.893 4.200 0.490 -0.6115 0.3425 0.1685 40864TIP3 H179166 10.915 4.113 0.456 -0.0390 0.2733 0.7029 40864TIP3 H279167 10.875 4.186 0.583 2.8399 1.2579 1.1173 40865TIP3 OH279168 6.855 2.147 12.605 0.4261 0.4172 0.4428 40865TIP3 H179169 6.881 2.057 12.585 -0.9645 -0.2081 1.2872 40865TIP3 H279170 6.798 2.172 12.533 -0.8730 -0.1687 1.2281 40866TIP3 OH279171 0.901 9.293 3.568 0.3945 -0.2944 0.0365 40866TIP3 H179172 0.883 9.204 3.600 0.5561 -0.8170 -1.2457 40866TIP3 H279173 0.995 9.305 3.581 0.4105 -0.3976 0.0195 40867TIP3 OH279174 0.300 8.360 2.634 0.4212 -0.3132 -0.4037 40867TIP3 H179175 0.238 8.318 2.574 -0.8441 0.0500 0.6091 40867TIP3 H279176 0.245 8.410 2.694 1.6257 -1.0132 1.3380 40868TIP3 OH279177 1.528 1.048 0.349 0.9060 -0.0707 -0.4212 40868TIP3 H179178 1.618 1.017 0.356 0.6544 -0.5877 0.7545 40868TIP3 H279179 1.504 1.073 0.438 -0.0262 0.3139 -0.7662 40869TIP3 OH279180 7.798 11.161 11.394 0.2281 0.3129 0.1290 40869TIP3 H179181 7.709 11.184 11.422 -1.1298 -1.3796 -2.3210 40869TIP3 H279182 7.814 11.216 11.318 0.8465 -0.1205 -0.0593 40870TIP3 OH279183 3.505 7.854 0.145 0.0034 0.0255 0.3996 40870TIP3 H179184 3.576 7.812 0.096 -0.9461 -1.6470 0.3892 40870TIP3 H279185 3.543 7.873 0.231 0.0343 -2.4314 0.9966 40871TIP3 OH279186 3.737 6.433 2.185 0.0148 -0.1523 -0.1835 40871TIP3 H179187 3.753 6.527 2.190 1.7906 -0.4559 0.7900 40871TIP3 H279188 3.812 6.398 2.138 -0.9258 -1.0312 -1.0626 40872TIP3 OH279189 2.740 11.047 2.832 0.7141 -0.4019 0.5486 40872TIP3 H179190 2.693 11.130 2.839 2.6294 0.9560 -1.3267 40872TIP3 H279191 2.676 10.986 2.797 -0.1028 0.9702 -0.4371 40873TIP3 OH279192 1.218 9.203 0.866 0.0345 0.2068 -0.1029 40873TIP3 H179193 1.292 9.215 0.807 -0.7204 -0.1361 -1.1716 40873TIP3 H279194 1.217 9.109 0.886 0.7691 0.4467 1.1445 40874TIP3 OH279195 9.657 7.718 4.849 -0.1682 -0.4451 -0.4323 40874TIP3 H179196 9.661 7.622 4.844 0.2686 -0.3738 -1.6076 40874TIP3 H279197 9.718 7.740 4.920 -0.8942 -1.0726 0.4135 40875TIP3 OH279198 10.386 10.603 13.226 -0.1870 0.4711 0.3280 40875TIP3 H179199 10.320 10.546 13.186 0.5492 -0.9524 1.0533 40875TIP3 H279200 10.347 10.632 13.308 -0.6343 1.1914 -0.1254 40876TIP3 OH279201 3.534 6.317 0.562 0.0758 -0.0985 0.6766 40876TIP3 H179202 3.496 6.323 0.475 -0.5528 0.7113 0.9927 40876TIP3 H279203 3.625 6.290 0.547 0.4202 1.5010 -0.3503 40877TIP3 OH279204 9.681 8.655 13.060 -0.3119 -0.0780 0.8831 40877TIP3 H179205 9.708 8.563 13.066 0.3125 0.1302 1.4608 40877TIP3 H279206 9.650 8.666 12.970 -0.4010 -0.8543 0.8134 40878TIP3 OH279207 6.816 1.694 0.156 0.2423 -0.0805 0.1999 40878TIP3 H179208 6.725 1.667 0.171 -0.1496 0.5191 -0.9550 40878TIP3 H279209 6.836 1.751 0.230 -0.2402 -0.4327 0.6062 40879TIP3 OH279210 4.653 9.221 3.808 0.0289 -0.3896 -0.1643 40879TIP3 H179211 4.698 9.271 3.740 1.7898 -1.7862 -0.1024 40879TIP3 H279212 4.589 9.282 3.844 1.2695 1.4286 -0.8745 40880TIP3 OH279213 0.022 6.331 0.769 0.1297 -0.2022 1.1654 40880TIP3 H179214 0.049 6.422 0.761 1.9947 -0.6713 1.6640 40880TIP3 H279215 0.079 6.284 0.709 0.4384 -1.2309 2.2188 40881TIP3 OH279216 7.958 10.884 4.179 -0.6166 -0.3853 0.0713 40881TIP3 H179217 7.953 10.826 4.255 -0.2551 1.2228 1.3584 40881TIP3 H279218 7.896 10.955 4.198 -0.0503 0.3781 -0.8361 40882TIP3 OH279219 8.583 6.089 3.966 0.1838 -0.1047 0.1384 40882TIP3 H179220 8.636 6.164 3.940 -0.5937 0.9373 1.4738 40882TIP3 H279221 8.590 6.028 3.892 3.0711 0.0494 0.1379 40883TIP3 OH279222 1.568 3.760 3.728 0.0413 -0.1380 0.1554 40883TIP3 H179223 1.541 3.670 3.747 0.5385 -0.5626 -1.0520 40883TIP3 H279224 1.603 3.792 3.811 1.5699 -1.7020 0.1688 40884TIP3 OH279225 1.605 2.594 2.190 -0.3306 0.7381 0.5166 40884TIP3 H179226 1.557 2.521 2.151 -1.6892 0.4064 2.6270 40884TIP3 H279227 1.595 2.665 2.127 -2.7939 0.3702 0.3661 40885TIP3 OH279228 0.686 8.541 12.987 0.3363 -1.1179 0.2407 40885TIP3 H179229 0.741 8.588 13.050 -0.0730 -0.8937 0.4298 40885TIP3 H279230 0.742 8.470 12.955 0.5038 -1.3116 0.9518 40886TIP3 OH279231 1.052 2.692 13.434 -0.8920 -0.4591 0.0827 40886TIP3 H179232 1.145 2.687 13.410 -0.0082 1.8734 2.4920 40886TIP3 H279233 1.007 2.708 13.351 1.3312 2.2420 -0.7543 40887TIP3 OH279234 7.880 1.464 2.120 -0.0491 0.2257 -0.6174 40887TIP3 H179235 7.914 1.437 2.206 0.1152 -0.5911 -0.9259 40887TIP3 H279236 7.928 1.409 2.058 0.5005 1.4617 -1.3070 40888TIP3 OH279237 2.442 2.924 1.984 -0.3376 0.0141 0.5194 40888TIP3 H179238 2.428 2.996 2.045 1.1299 1.2061 -0.4735 40888TIP3 H279239 2.503 2.959 1.919 -0.4288 -1.7873 -0.6141 40889TIP3 OH279240 9.621 5.991 1.607 -0.9176 0.4230 -0.2982 40889TIP3 H179241 9.648 6.057 1.671 -1.9704 -0.8873 1.6136 40889TIP3 H279242 9.529 6.010 1.591 -0.8600 0.2551 -0.8403 40890TIP3 OH279243 7.747 7.731 12.120 -0.3096 -0.4247 0.5219 40890TIP3 H179244 7.735 7.812 12.070 -1.4495 0.0961 1.5992 40890TIP3 H279245 7.765 7.665 12.053 0.0557 0.5960 -0.4263 40891TIP3 OH279246 3.722 5.257 3.403 0.1898 0.1306 0.3885 40891TIP3 H179247 3.653 5.228 3.343 -0.4402 -1.7705 1.9599 40891TIP3 H279248 3.792 5.289 3.345 -1.1918 0.2657 -1.2874 40892TIP3 OH279249 7.594 6.760 4.515 -0.8876 0.8733 0.1875 40892TIP3 H179250 7.639 6.713 4.585 -1.1450 0.9029 0.3781 40892TIP3 H279251 7.529 6.813 4.561 -3.0013 -1.1894 -0.2267 40893TIP3 OH279252 5.966 6.677 1.973 -0.2963 0.3833 -0.0533 40893TIP3 H179253 6.039 6.681 1.912 -0.7491 0.5149 -0.5995 40893TIP3 H279254 5.906 6.746 1.943 -1.6555 -1.1184 -0.9386 40894TIP3 OH279255 9.568 11.458 3.427 0.4245 -0.3937 -0.0562 40894TIP3 H179256 9.536 11.371 3.448 0.1736 0.0815 1.7021 40894TIP3 H279257 9.660 11.456 3.455 0.1822 0.1471 0.8196 40895TIP3 OH279258 8.732 2.119 1.190 0.1276 0.7066 -0.5952 40895TIP3 H179259 8.683 2.057 1.244 1.0598 0.8167 0.4087 40895TIP3 H279260 8.800 2.153 1.248 0.5461 1.5737 -1.5606 40896TIP3 OH279261 4.781 10.020 2.540 0.1605 -0.3763 -0.1663 40896TIP3 H179262 4.809 10.111 2.530 1.5875 -0.8253 -0.4730 40896TIP3 H279263 4.804 9.979 2.456 3.8358 -2.0688 1.4663 40897TIP3 OH279264 3.898 10.676 2.095 0.9427 -0.1390 0.8883 40897TIP3 H179265 3.987 10.709 2.077 1.1582 -0.3769 1.5099 40897TIP3 H279266 3.910 10.583 2.113 0.4458 -0.3688 0.0649 40898TIP3 OH279267 11.123 4.914 0.693 0.3877 -0.4186 -1.0744 40898TIP3 H179268 11.077 4.830 0.683 -0.2618 -0.4802 1.7195 40898TIP3 H279269 11.075 4.974 0.635 -1.4388 -1.1594 -0.4035 40899TIP3 OH279270 6.871 8.221 11.616 -0.2221 0.3579 -0.0955 40899TIP3 H179271 6.952 8.173 11.634 -0.3707 -0.1117 -0.6615 40899TIP3 H279272 6.888 8.267 11.534 0.0910 1.6869 0.6780 40900TIP3 OH279273 1.656 7.355 4.150 -0.6642 -0.6647 0.0070 40900TIP3 H179274 1.621 7.421 4.210 1.4051 1.0259 -0.5411 40900TIP3 H279275 1.702 7.293 4.206 -0.9520 -0.5478 0.3729 40901TIP3 OH279276 5.982 5.049 3.383 0.7491 -0.2926 -0.2676 40901TIP3 H179277 5.923 5.066 3.457 0.2592 -1.3223 -0.4098 40901TIP3 H279278 6.065 5.025 3.424 0.6001 -0.4455 -0.0512 40902TIP3 OH279279 1.865 1.422 2.317 -0.1331 -0.4830 -0.5539 40902TIP3 H179280 1.893 1.415 2.409 -0.1549 -0.4771 -0.5468 40902TIP3 H279281 1.807 1.498 2.316 -0.1764 -0.5167 -0.5620 40903TIP3 OH279282 10.648 4.538 11.872 0.1684 -0.0200 0.2527 40903TIP3 H179283 10.646 4.532 11.776 0.3739 3.7224 -0.1285 40903TIP3 H279284 10.736 4.570 11.892 -1.0230 2.9343 1.2588 40904TIP3 OH279285 6.405 8.443 4.738 -0.0431 -0.1788 0.1905 40904TIP3 H179286 6.329 8.387 4.732 0.1517 -0.3838 -0.4129 40904TIP3 H279287 6.480 8.383 4.731 0.2385 -0.2384 2.6719 40905TIP3 OH279288 7.741 6.316 11.498 -0.7154 0.4901 0.2986 40905TIP3 H179289 7.706 6.229 11.479 -1.2817 0.6116 0.7484 40905TIP3 H279290 7.723 6.329 11.591 0.7185 0.4764 0.5970 40906TIP3 OH279291 7.085 11.252 12.886 -0.3278 0.7901 0.3849 40906TIP3 H179292 7.052 11.338 12.862 0.1689 1.2088 1.1567 40906TIP3 H279293 7.006 11.202 12.909 -0.6215 1.0056 -0.1369 40907TIP3 OH279294 10.704 3.880 5.189 -0.1555 0.2130 -0.4151 40907TIP3 H179295 10.644 3.807 5.202 -0.0291 0.0410 -0.7640 40907TIP3 H279296 10.683 3.942 5.259 -2.8749 1.6202 -2.3093 40908TIP3 OH279297 8.935 5.150 12.401 -1.1874 0.4805 -0.2163 40908TIP3 H179298 8.932 5.211 12.475 0.0180 1.1491 -0.6729 40908TIP3 H279299 8.894 5.198 12.329 -1.6873 0.1198 -0.1742 40909TIP3 OH279300 10.899 3.395 11.471 -0.7266 0.1181 0.7326 40909TIP3 H179301 10.943 3.393 11.387 -1.2574 -0.5970 0.4607 40909TIP3 H279302 10.910 3.306 11.507 -1.2834 0.1475 0.9972 40910TIP3 OH279303 0.934 5.034 3.248 -0.0146 0.1507 0.2762 40910TIP3 H179304 0.934 5.054 3.342 2.2319 0.1841 0.3183 40910TIP3 H279305 0.870 5.095 3.211 0.8475 1.8807 1.4866 40911TIP3 OH279306 10.682 8.626 3.896 -0.1949 -0.3442 0.1106 40911TIP3 H179307 10.627 8.560 3.854 -1.8516 0.0793 1.5112 40911TIP3 H279308 10.666 8.706 3.845 -1.5293 -0.0420 0.9389 40912TIP3 OH279309 11.591 7.234 2.980 -0.4075 0.5730 -0.4071 40912TIP3 H179310 11.650 7.267 2.913 0.9197 -0.5166 0.1623 40912TIP3 H279311 11.560 7.150 2.945 -0.5365 0.4959 -0.1122 40913TIP3 OH279312 9.130 5.806 11.087 0.5460 -0.2138 -0.3438 40913TIP3 H179313 9.111 5.814 10.993 1.0897 -0.0542 -0.4447 40913TIP3 H279314 9.111 5.715 11.108 0.0261 -0.1469 -0.5163 40914TIP3 OH279315 10.939 3.310 2.101 -0.0131 0.6881 -0.5062 40914TIP3 H179316 10.893 3.229 2.079 0.0836 0.4525 0.1255 40914TIP3 H279317 10.870 3.376 2.109 -0.2864 0.2883 0.6495 40915TIP3 OH279318 5.729 10.180 3.907 0.1214 0.1690 0.2306 40915TIP3 H179319 5.771 10.256 3.867 -1.5887 0.5665 -0.9090 40915TIP3 H279320 5.635 10.194 3.893 -0.2431 -2.2462 -0.2232 40916TIP3 OH279321 8.275 4.277 12.489 1.0218 -0.5403 -0.6680 40916TIP3 H179322 8.179 4.274 12.484 0.9815 1.0261 -1.4189 40916TIP3 H279323 8.293 4.288 12.583 0.4413 -0.4443 -0.5621 40917TIP3 OH279324 1.309 7.561 12.058 -0.3396 0.4537 -0.8490 40917TIP3 H179325 1.355 7.627 12.007 0.5302 1.1869 0.8097 40917TIP3 H279326 1.377 7.502 12.090 -0.9027 -0.2152 -0.8520 40918TIP3 OH279327 9.167 4.184 13.042 -0.3909 -0.2184 -0.0014 40918TIP3 H179328 9.225 4.260 13.034 -0.6865 0.1356 1.0429 40918TIP3 H279329 9.079 4.221 13.039 -0.5620 -0.6541 -0.6190 40919TIP3 OH279330 0.140 7.940 3.146 -0.2664 -0.2572 -0.5590 40919TIP3 H179331 0.122 7.851 3.177 -1.0793 -0.2187 -0.8963 40919TIP3 H279332 0.127 7.995 3.223 1.7748 -0.5598 0.0682 40920TIP3 OH279333 7.817 6.180 0.155 0.5337 0.5794 -0.1312 40920TIP3 H179334 7.772 6.099 0.129 1.2439 -0.1743 0.9200 40920TIP3 H279335 7.770 6.249 0.108 -0.1205 -0.4302 -1.0136 40921TIP3 OH279336 8.975 5.465 1.567 -0.0111 -0.3760 -0.4772 40921TIP3 H179337 8.962 5.560 1.566 -1.3047 -0.5379 -0.5258 40921TIP3 H279338 9.068 5.454 1.585 0.0768 0.8941 -0.0581 40922TIP3 OH279339 1.136 7.731 12.592 0.0516 0.0066 -0.0475 40922TIP3 H179340 1.220 7.702 12.557 -0.4242 -1.0569 -0.3462 40922TIP3 H279341 1.120 7.816 12.550 0.9655 0.2146 0.0130 40923TIP3 OH279342 8.554 10.128 1.228 -0.5439 0.1891 -0.2973 40923TIP3 H179343 8.641 10.162 1.249 -0.6874 -0.1870 0.9588 40923TIP3 H279344 8.506 10.204 1.196 0.1893 0.4308 -0.8800 40924TIP3 OH279345 8.277 8.793 3.427 1.1344 -0.6279 0.4616 40924TIP3 H179346 8.207 8.762 3.485 0.0925 -2.3988 -1.6010 40924TIP3 H279347 8.331 8.715 3.411 2.3352 0.2129 0.2934 40925TIP3 OH279348 3.365 10.462 1.148 -0.1373 -0.1594 0.2512 40925TIP3 H179349 3.400 10.374 1.138 2.1808 0.5183 1.6403 40925TIP3 H279350 3.398 10.510 1.072 -2.7368 -0.7791 -1.3894 40926TIP3 OH279351 10.816 8.148 1.853 0.2966 -0.4209 -0.2798 40926TIP3 H179352 10.864 8.229 1.834 0.4197 -0.1098 1.2447 40926TIP3 H279353 10.724 8.171 1.838 0.4172 -0.3336 -0.9221 40927TIP3 OH279354 7.045 0.990 3.382 0.2051 -0.4804 0.0569 40927TIP3 H179355 7.124 1.026 3.422 0.1720 -0.8009 0.4107 40927TIP3 H279356 6.988 1.065 3.369 0.9529 -0.0819 -1.1181 40928TIP3 OH279357 3.932 10.407 2.134 -0.0313 0.0388 0.1124 40928TIP3 H179358 4.027 10.411 2.134 -0.0044 0.1303 -1.3286 40928TIP3 H279359 3.911 10.336 2.073 -0.8798 0.8822 -0.6084 40929TIP3 OH279360 7.512 11.369 3.487 -0.2035 -0.1277 -0.2539 40929TIP3 H179361 7.519 11.463 3.502 -0.6132 -0.1179 -0.1239 40929TIP3 H279362 7.563 11.329 3.558 -2.5077 -0.0999 1.5475 40930TIP3 OH279363 11.178 1.105 5.119 0.8444 0.3677 -0.0426 40930TIP3 H179364 11.263 1.068 5.095 0.3438 -1.5902 1.0563 40930TIP3 H279365 11.126 1.030 5.148 -0.5764 1.8092 1.3031 40931TIP3 OH279366 4.299 6.388 3.214 -0.3101 0.0043 0.4282 40931TIP3 H179367 4.344 6.367 3.296 0.2017 3.8933 1.3332 40931TIP3 H279368 4.206 6.372 3.233 0.0503 -2.8574 0.3303 40932TIP3 OH279369 0.692 6.216 10.636 0.5489 -0.4359 0.8465 40932TIP3 H179370 0.652 6.302 10.621 1.0541 -0.3157 0.1277 40932TIP3 H279371 0.726 6.221 10.725 -0.3020 -0.2482 1.1645 40933TIP3 OH279372 9.258 11.322 3.987 -0.2734 0.1800 -0.0101 40933TIP3 H179373 9.270 11.254 4.053 2.4625 -0.1270 -0.6972 40933TIP3 H279374 9.206 11.280 3.918 -0.4701 -0.5168 0.5589 40934TIP3 OH279375 2.689 10.647 13.217 -0.4122 0.3461 -0.3696 40934TIP3 H179376 2.678 10.638 13.123 0.3563 0.5984 -0.4892 40934TIP3 H279377 2.783 10.663 13.229 -0.4726 0.1416 0.4486 40935TIP3 OH279378 0.011 3.222 0.527 -0.1683 -0.2398 0.6826 40935TIP3 H179379 0.065 3.146 0.549 -0.0469 0.1172 1.6626 40935TIP3 H279380 0.061 3.297 0.561 0.6142 0.4977 -1.8176 40936TIP3 OH279381 10.824 11.154 2.222 0.1211 0.3435 -0.3284 40936TIP3 H179382 10.871 11.211 2.160 0.4099 0.2124 -0.2318 40936TIP3 H279383 10.822 11.069 2.178 1.0089 0.0537 0.1712 40937TIP3 OH279384 0.380 5.235 9.987 -0.0209 0.4093 0.5348 40937TIP3 H179385 0.298 5.277 10.011 0.6409 0.5322 2.7947 40937TIP3 H279386 0.357 5.143 9.974 -0.7147 0.6691 -0.1594 40938TIP3 OH279387 2.524 4.474 2.030 -0.2089 0.3450 -0.0435 40938TIP3 H179388 2.475 4.396 2.004 2.2059 -1.2065 -0.3005 40938TIP3 H279389 2.472 4.514 2.099 -1.1961 -1.8971 0.5752 40939TIP3 OH279390 8.809 10.687 13.436 -0.4563 -0.0572 -0.2851 40939TIP3 H179391 8.797 10.732 13.352 -1.1625 0.5130 0.1151 40939TIP3 H279392 8.771 10.600 13.422 1.9754 -1.0416 -1.4460 40940TIP3 OH279393 2.703 2.117 4.324 0.3893 0.1050 -0.3553 40940TIP3 H179394 2.783 2.098 4.275 0.0640 0.4090 -1.0282 40940TIP3 H279395 2.713 2.070 4.406 0.2230 -1.8513 -1.3914 40941TIP3 OH279396 8.067 5.556 2.146 -0.0173 -0.4978 0.1092 40941TIP3 H179397 8.096 5.618 2.212 0.7846 -2.2726 1.5092 40941TIP3 H279398 8.140 5.496 2.135 -0.6846 -1.1004 -1.3450 40942TIP3 OH279399 3.721 10.209 3.652 -0.0143 0.3122 0.0116 40942TIP3 H179400 3.781 10.136 3.670 0.5732 1.3763 2.9655 40942TIP3 H279401 3.660 10.208 3.727 -0.6416 2.2109 -0.4349 40943TIP3 OH279402 11.040 3.217 12.667 -0.3873 -0.4663 -0.6411 40943TIP3 H179403 11.081 3.131 12.663 -0.6600 -0.6283 -0.0332 40943TIP3 H279404 11.076 3.257 12.747 -1.4652 -0.6416 -0.0539 40944TIP3 OH279405 0.550 10.886 13.280 -0.3975 0.3117 -0.1639 40944TIP3 H179406 0.644 10.896 13.262 -0.1064 -2.4994 -0.5784 40944TIP3 H279407 0.545 10.873 13.374 -0.1911 -0.9100 -0.3082 40945TIP3 OH279408 1.515 6.532 4.113 -0.2354 0.1738 -0.7500 40945TIP3 H179409 1.521 6.627 4.118 1.6703 0.0419 0.1311 40945TIP3 H279410 1.548 6.510 4.025 0.2174 0.2760 -0.6073 40946TIP3 OH279411 0.571 5.562 3.644 0.0274 0.1709 -0.1846 40946TIP3 H179412 0.562 5.630 3.577 1.1899 0.2739 -0.2583 40946TIP3 H279413 0.586 5.610 3.725 1.0003 0.0170 -0.2613 40947TIP3 OH279414 10.800 8.984 4.090 -0.1769 -0.1346 -0.5407 40947TIP3 H179415 10.781 9.010 4.181 3.6189 -1.6400 0.9026 40947TIP3 H279416 10.747 9.043 4.037 -1.6438 1.6897 2.6306 40948TIP3 OH279417 0.381 3.949 5.312 0.2575 -0.3458 -0.0841 40948TIP3 H179418 0.320 3.888 5.354 -0.9405 1.2053 0.5655 40948TIP3 H279419 0.467 3.908 5.321 -0.4165 -1.6111 0.9187 40949TIP3 OH279420 3.857 5.603 4.253 0.1763 0.1784 -0.4986 40949TIP3 H179421 3.850 5.680 4.196 -2.4552 -0.6993 -1.5122 40949TIP3 H279422 3.768 5.569 4.259 0.8319 -1.3565 1.9955 40950TIP3 OH279423 5.338 11.431 12.496 -0.2199 0.4283 0.4906 40950TIP3 H179424 5.382 11.355 12.457 -1.4045 0.2764 -0.6071 40950TIP3 H279425 5.278 11.394 12.560 0.4554 0.5706 1.2228 40951TIP3 OH279426 5.851 2.599 1.702 -0.2718 0.0197 0.2659 40951TIP3 H179427 5.813 2.538 1.765 -0.5521 1.1258 1.2015 40951TIP3 H279428 5.795 2.591 1.624 0.5314 -1.9238 -0.1983 40952TIP3 OH279429 8.465 8.711 4.309 0.6379 -0.0836 0.9827 40952TIP3 H179430 8.398 8.776 4.290 -0.1114 -1.1082 -0.0388 40952TIP3 H279431 8.488 8.675 4.223 1.6386 -0.5682 1.4402 40953TIP3 OH279432 0.723 11.387 2.430 0.4295 -0.0247 0.1050 40953TIP3 H179433 0.713 11.416 2.521 -0.0366 1.0607 -0.2760 40953TIP3 H279434 0.802 11.432 2.399 2.7215 -3.1397 0.9949 40954TIP3 OH279435 5.235 8.779 4.745 -0.2116 0.5373 0.4233 40954TIP3 H179436 5.171 8.714 4.718 -0.1920 0.4979 0.4732 40954TIP3 H279437 5.184 8.847 4.788 -0.2571 0.6608 0.1725 40955TIP3 OH279438 6.774 7.045 3.548 0.4168 0.0419 0.3570 40955TIP3 H179439 6.769 7.139 3.532 1.6175 -0.1906 -1.8192 40955TIP3 H279440 6.867 7.025 3.545 0.0955 -1.5571 -1.9149 40956TIP3 OH279441 3.496 5.953 5.280 -0.3791 -0.1641 -0.4029 40956TIP3 H179442 3.471 6.045 5.268 -0.5970 0.1812 2.0494 40956TIP3 H279443 3.592 5.956 5.288 -0.4038 -0.1120 -0.1147 40957TIP3 OH279444 2.046 0.830 3.392 0.2215 -0.6703 -0.7573 40957TIP3 H179445 2.132 0.817 3.352 -0.8798 -2.8397 -2.6612 40957TIP3 H279446 2.002 0.745 3.383 -2.0135 0.2651 0.4585 40958TIP3 OH279447 6.404 6.736 0.495 -0.2487 -0.3660 -0.0439 40958TIP3 H179448 6.395 6.694 0.409 -2.6403 0.8019 -0.4508 40958TIP3 H279449 6.315 6.766 0.516 0.5244 0.4977 2.2709 40959TIP3 OH279450 2.637 4.196 3.223 0.3736 -0.1902 -0.7118 40959TIP3 H179451 2.701 4.263 3.249 0.7924 -0.5051 -0.9049 40959TIP3 H279452 2.662 4.119 3.275 -0.6597 0.0522 0.1759 40960TIP3 OH279453 8.602 7.051 4.641 0.0546 0.1920 0.1190 40960TIP3 H179454 8.556 7.056 4.725 1.2589 -0.8243 0.8629 40960TIP3 H279455 8.689 7.019 4.663 1.3627 2.5550 -1.1781 40961TIP3 OH279456 11.230 10.183 11.727 0.2009 0.2119 0.6408 40961TIP3 H179457 11.239 10.267 11.682 -0.7963 0.1626 0.3221 40961TIP3 H279458 11.207 10.121 11.659 1.9266 -0.5636 0.7066 40962TIP3 OH279459 4.324 10.071 1.066 0.9244 0.1200 0.0491 40962TIP3 H179460 4.350 10.006 1.000 1.7444 0.6389 -0.1424 40962TIP3 H279461 4.235 10.046 1.089 1.0603 -0.7977 -0.3707 40963TIP3 OH279462 8.158 1.659 3.569 -0.2896 0.0245 0.0439 40963TIP3 H179463 8.191 1.744 3.599 1.6422 -0.4806 -0.5017 40963TIP3 H279464 8.105 1.679 3.492 2.0242 0.6048 -1.4832 40964TIP3 OH279465 2.768 7.659 9.783 0.0171 -0.1464 -0.3672 40964TIP3 H179466 2.854 7.651 9.744 0.9214 1.6534 1.0978 40964TIP3 H279467 2.740 7.748 9.761 -0.4264 0.1034 1.1170 40965TIP3 OH279468 5.464 9.218 2.946 -0.0924 -0.1999 -0.4875 40965TIP3 H179469 5.388 9.165 2.969 0.2742 -1.2578 -1.5983 40965TIP3 H279470 5.532 9.191 3.008 0.9295 -3.1282 -2.6905 40966TIP3 OH279471 3.105 10.159 2.794 -0.0058 -0.4984 -0.2675 40966TIP3 H179472 3.181 10.182 2.742 -0.2091 -0.5003 -0.5676 40966TIP3 H279473 3.111 10.214 2.872 0.2650 -0.4528 -0.3217 40967TIP3 OH279474 10.672 2.934 0.529 -0.6884 0.5681 -0.5125 40967TIP3 H179475 10.599 2.992 0.550 1.2678 2.5886 1.2831 40967TIP3 H279476 10.729 2.986 0.473 0.6914 0.0720 0.3872 40968TIP3 OH279477 3.174 3.820 10.892 0.0413 -0.1960 0.1457 40968TIP3 H179478 3.180 3.910 10.858 -1.4969 -0.1007 0.0532 40968TIP3 H279479 3.257 3.807 10.939 0.7228 0.9027 -0.6859 40969TIP3 OH279480 4.889 11.077 3.687 -0.2997 0.0965 -0.2760 40969TIP3 H179481 4.923 10.988 3.681 -1.0584 -0.2483 0.3241 40969TIP3 H279482 4.846 11.092 3.603 1.3448 0.5675 -1.0722 40970TIP3 OH279483 3.790 8.564 4.130 0.4332 -0.2928 -0.4405 40970TIP3 H179484 3.755 8.514 4.204 -1.2808 -0.4220 -1.2867 40970TIP3 H279485 3.770 8.655 4.151 -0.9803 -0.4076 -1.1664 40971TIP3 OH279486 10.177 8.237 3.135 0.7266 0.1324 -0.4345 40971TIP3 H179487 10.138 8.168 3.188 1.3122 0.6282 0.6895 40971TIP3 H279488 10.103 8.285 3.100 0.3236 -0.6418 -0.6577 40972TIP3 OH279489 7.871 10.778 10.931 0.5644 0.0405 0.5682 40972TIP3 H179490 7.842 10.788 10.840 2.9624 -1.3130 -0.4670 40972TIP3 H279491 7.958 10.818 10.932 1.0123 -0.9036 1.9775 40973TIP3 OH279492 11.523 4.335 10.881 -0.1283 0.0559 -0.0583 40973TIP3 H179493 11.525 4.361 10.973 -1.7914 -1.0414 0.3302 40973TIP3 H279494 11.614 4.316 10.859 0.3765 0.9865 1.1624 40974TIP3 OH279495 7.696 3.704 3.369 0.1509 0.2238 0.2042 40974TIP3 H179496 7.644 3.661 3.300 1.3636 -1.8626 0.5118 40974TIP3 H279497 7.650 3.682 3.450 0.6901 -0.3955 0.3491 40975TIP3 OH279498 10.243 6.674 3.715 -0.2648 0.2650 0.7716 40975TIP3 H179499 10.263 6.652 3.624 -1.6505 0.0247 0.5077 40975TIP3 H279500 10.299 6.749 3.734 -1.3615 1.5859 -0.9431 40976TIP3 OH279501 2.595 8.833 3.612 0.5352 0.2947 -0.1627 40976TIP3 H179502 2.524 8.887 3.574 0.4616 0.3199 0.0112 40976TIP3 H279503 2.628 8.783 3.537 1.1144 1.1366 -0.4882 40977TIP3 OH279504 11.439 1.634 3.828 0.1744 -0.8963 -0.0699 40977TIP3 H179505 11.521 1.675 3.802 0.2281 -0.6689 0.4424 40977TIP3 H279506 11.410 1.586 3.751 0.1933 -0.0206 -0.6372 40978TIP3 OH279507 7.455 5.615 4.129 -0.0280 -0.5610 -0.6269 40978TIP3 H179508 7.456 5.598 4.223 1.6907 2.4402 0.0390 40978TIP3 H279509 7.378 5.672 4.116 0.1469 -0.3789 -0.8842 40979TIP3 OH279510 1.977 7.728 10.414 0.1602 0.6525 0.1479 40979TIP3 H179511 1.953 7.782 10.489 -0.7047 0.8470 -0.2640 40979TIP3 H279512 1.921 7.758 10.343 -0.2596 -0.6974 -0.1282 40980TIP3 OH279513 4.598 2.251 12.198 -0.2005 0.1987 -0.5049 40980TIP3 H179514 4.578 2.169 12.242 -2.0892 0.4209 -0.8749 40980TIP3 H279515 4.588 2.231 12.105 3.1287 -0.1090 -0.9232 40981TIP3 OH279516 1.397 8.992 3.186 -0.0824 0.2695 -0.2235 40981TIP3 H179517 1.401 8.941 3.105 -0.9102 0.9877 -0.7362 40981TIP3 H279518 1.332 9.061 3.168 -0.7925 0.0314 1.2820 40982TIP3 OH279519 2.490 7.656 4.022 0.1122 0.0638 0.5369 40982TIP3 H179520 2.414 7.599 4.009 -0.8465 1.3908 0.0746 40982TIP3 H279521 2.475 7.695 4.108 1.9973 -2.1186 1.9683 40983TIP3 OH279522 11.229 8.168 5.184 -0.4636 0.1342 -0.2187 40983TIP3 H179523 11.265 8.108 5.119 1.3455 0.4168 0.4817 40983TIP3 H279524 11.305 8.208 5.226 -1.6026 1.6574 0.5181 40984TIP3 OH279525 9.862 6.832 10.779 0.0443 0.2243 0.4584 40984TIP3 H179526 9.801 6.898 10.746 -2.0208 -2.0319 -0.5616 40984TIP3 H279527 9.946 6.854 10.737 -0.7897 1.6359 -0.5689 40985TIP3 OH279528 8.981 6.929 13.171 -0.3691 -0.7065 0.7637 40985TIP3 H179529 8.988 6.952 13.079 -2.4745 1.7796 1.1065 40985TIP3 H279530 8.914 6.860 13.174 -0.5214 -0.5729 0.4662 40986TIP3 OH279531 1.703 5.875 4.236 -0.1631 -0.1371 0.0335 40986TIP3 H179532 1.787 5.830 4.240 0.2630 0.7003 1.3410 40986TIP3 H279533 1.654 5.830 4.168 1.1446 -0.9860 -0.3739 40987TIP3 OH279534 9.303 3.844 0.905 -0.7625 -0.2790 -0.2319 40987TIP3 H179535 9.360 3.857 0.829 0.3334 -0.5144 0.5239 40987TIP3 H279536 9.229 3.902 0.890 -0.7272 -0.5768 -1.6436 40988TIP3 OH279537 7.398 9.958 2.539 0.4425 0.3732 0.0578 40988TIP3 H179538 7.376 10.037 2.589 0.4258 0.0207 0.6219 40988TIP3 H279539 7.472 9.920 2.587 1.5008 0.8858 -1.1116 40989TIP3 OH279540 0.569 9.536 12.966 0.3341 -0.0997 -0.1396 40989TIP3 H179541 0.650 9.496 12.934 -0.0004 0.0347 -1.1969 40989TIP3 H279542 0.593 9.625 12.989 0.5209 -0.1080 -0.2993 40990TIP3 OH279543 0.052 9.991 12.066 0.3196 0.0208 0.0789 40990TIP3 H179544 0.057 10.037 11.983 3.7972 -0.8982 -0.3516 40990TIP3 H279545 0.111 9.917 12.057 -0.6479 -1.2346 2.7486 40991TIP3 OH279546 1.924 5.783 13.557 0.1143 -0.1348 -0.4658 40991TIP3 H179547 1.941 5.755 13.467 1.2954 0.9109 -0.6053 40991TIP3 H279548 1.892 5.705 13.602 1.0351 -1.0848 -1.4125 40992TIP3 OH279549 9.228 1.225 2.841 -0.2308 -0.2216 -0.8835 40992TIP3 H179550 9.268 1.312 2.840 -0.7398 0.0271 -0.3551 40992TIP3 H279551 9.137 1.241 2.867 0.1659 -1.0907 1.3116 40993TIP3 OH279552 10.158 6.569 4.403 0.4068 -0.0067 -0.5716 40993TIP3 H179553 10.157 6.662 4.424 -2.8848 -0.1198 0.3094 40993TIP3 H279554 10.206 6.529 4.476 0.2349 0.8343 0.0141 40994TIP3 OH279555 5.813 9.555 0.690 0.2719 0.2188 -0.3984 40994TIP3 H179556 5.907 9.572 0.696 0.7686 -2.1331 -0.6596 40994TIP3 H279557 5.791 9.508 0.770 -0.1131 -1.5098 -1.4726 40995TIP3 OH279558 6.238 9.006 2.436 0.3584 -0.2997 -0.4068 40995TIP3 H179559 6.162 9.061 2.417 0.4849 0.2162 0.5722 40995TIP3 H279560 6.293 9.014 2.358 0.1346 0.5497 -0.4815 40996TIP3 OH279561 7.085 8.900 1.820 -0.1612 0.4880 -0.0415 40996TIP3 H179562 7.139 8.858 1.887 -1.9390 1.4494 2.1229 40996TIP3 H279563 7.146 8.957 1.773 0.9431 0.6693 1.5437 40997TIP3 OH279564 8.811 5.039 1.368 0.4217 0.1198 -0.4632 40997TIP3 H179565 8.805 5.026 1.463 -1.4589 1.5785 -0.3227 40997TIP3 H279566 8.845 5.128 1.358 -0.2654 0.3092 -1.1462 40998TIP3 OH279567 1.820 8.659 5.357 0.4941 -0.3257 -0.3342 40998TIP3 H179568 1.867 8.631 5.435 0.7002 -0.3506 -0.4649 40998TIP3 H279569 1.747 8.711 5.390 -0.5036 -1.8675 -0.0415 40999TIP3 OH279570 9.862 8.449 3.825 0.5843 0.6950 -0.5562 40999TIP3 H179571 9.877 8.519 3.762 2.5046 0.8007 -0.0183 40999TIP3 H279572 9.949 8.414 3.845 -0.2155 -1.0720 0.0779 41000TIP3 OH279573 3.464 11.634 1.876 0.3008 -0.2122 -0.1702 41000TIP3 H179574 3.505 11.548 1.888 -1.7683 -1.2064 0.2394 41000TIP3 H279575 3.463 11.672 1.964 0.8311 0.0603 -0.2782 41001TIP3 OH279576 0.317 2.190 3.920 0.3949 0.4026 -0.2114 41001TIP3 H179577 0.398 2.200 3.969 -0.1358 1.2612 0.5139 41001TIP3 H279578 0.272 2.274 3.929 -1.6079 -0.7207 1.3249 41002TIP3 OH279579 2.349 6.560 3.406 0.1086 0.0093 0.5399 41002TIP3 H179580 2.439 6.586 3.426 -0.1431 -0.4002 2.3751 41002TIP3 H279581 2.342 6.570 3.311 1.4752 1.9378 0.5813 41003TIP3 OH279582 0.190 9.355 11.558 0.6400 0.1025 -0.0726 41003TIP3 H179583 0.161 9.265 11.547 0.4608 -0.0621 1.5390 41003TIP3 H279584 0.225 9.359 11.647 1.3845 1.4268 -0.3895 41004TIP3 OH279585 6.553 5.357 3.789 -0.6321 0.2528 0.4536 41004TIP3 H179586 6.609 5.304 3.731 1.6748 1.6406 1.2739 41004TIP3 H279587 6.552 5.444 3.749 -0.6492 0.7173 1.4375 41005TIP3 OH279588 5.230 11.031 12.858 0.2311 -0.6072 0.0715 41005TIP3 H179589 5.252 10.943 12.826 0.1321 -0.6578 0.1395 41005TIP3 H279590 5.190 11.016 12.944 -0.2781 -0.5354 -0.1502 41006TIP3 OH279591 2.283 7.004 3.880 -0.2980 0.3773 0.2725 41006TIP3 H179592 2.223 6.993 3.806 1.0569 -1.2482 -0.6618 41006TIP3 H279593 2.226 7.018 3.955 -1.9750 -2.1817 -0.3792 41007TIP3 OH279594 9.721 2.273 11.325 -0.0027 0.4452 -0.4985 41007TIP3 H179595 9.772 2.309 11.252 -0.8521 -0.0656 -1.3700 41007TIP3 H279596 9.630 2.291 11.302 -0.2831 0.3233 0.4736 41008TIP3 OH279597 0.989 2.765 2.477 0.2911 -0.0803 -0.4064 41008TIP3 H179598 0.982 2.674 2.506 -0.1580 -0.2525 -1.0427 41008TIP3 H279599 1.078 2.790 2.501 0.6334 -0.8825 -0.7813 41009TIP3 OH279600 6.708 5.943 0.797 -0.2939 0.0797 -0.6104 41009TIP3 H179601 6.677 5.852 0.802 0.7754 -0.2390 1.3898 41009TIP3 H279602 6.631 5.993 0.769 -1.2045 -1.3044 -0.6818 41010TIP3 OH279603 10.383 7.399 4.261 0.4043 -0.3310 0.4578 41010TIP3 H179604 10.316 7.393 4.329 1.2151 -2.2322 1.1783 41010TIP3 H279605 10.355 7.335 4.195 0.6804 0.0183 -0.0002 41011TIP3 OH279606 0.675 10.822 0.822 -0.8204 -0.3770 -0.4290 41011TIP3 H179607 0.761 10.862 0.809 -0.3238 -1.2712 0.0218 41011TIP3 H279608 0.641 10.865 0.900 -1.8125 1.6447 -1.8763 41012TIP3 OH279609 4.519 8.605 12.980 -0.1368 0.7659 -0.9496 41012TIP3 H179610 4.610 8.585 13.003 -0.0059 1.9574 -0.3841 41012TIP3 H279611 4.517 8.597 12.885 0.2055 -0.6462 -0.8628 41013TIP3 OH279612 3.062 9.861 10.869 0.1205 0.6249 0.1195 41013TIP3 H179613 3.074 9.876 10.963 0.8866 -1.3814 0.3833 41013TIP3 H279614 3.141 9.897 10.829 0.4498 0.2037 0.3896 41014TIP3 OH279615 9.619 9.535 4.017 -1.0525 -0.6242 0.2842 41014TIP3 H179616 9.702 9.491 4.035 -1.0255 -0.5730 0.2892 41014TIP3 H279617 9.624 9.616 4.068 -2.6477 -2.2606 3.3070 41015TIP3 OH279618 1.056 10.001 12.073 0.1945 0.6564 -0.1372 41015TIP3 H179619 1.086 9.915 12.103 3.5061 0.0688 -4.1340 41015TIP3 H279620 1.114 10.063 12.116 -0.5298 0.6698 0.8364 41016TIP3 OH279621 0.344 10.200 4.483 0.0749 -0.4598 -0.1849 41016TIP3 H179622 0.405 10.141 4.440 0.9623 -0.5358 1.1047 41016TIP3 H279623 0.346 10.174 4.575 0.2260 1.3267 0.3684 41017TIP3 OH279624 9.973 4.319 2.935 0.2397 0.0825 0.6037 41017TIP3 H179625 9.920 4.248 2.970 0.1986 -0.0917 0.1938 41017TIP3 H279626 10.062 4.299 2.964 0.2989 -0.3763 0.1164 41018TIP3 OH279627 2.914 9.356 1.636 -0.1470 -0.8273 0.1643 41018TIP3 H179628 2.939 9.272 1.673 1.4684 -0.1650 0.6989 41018TIP3 H279629 2.958 9.359 1.551 -0.0554 -0.4578 0.2218 41019TIP3 OH279630 10.063 9.047 11.619 0.0138 0.3902 -0.1653 41019TIP3 H179631 10.069 8.953 11.607 -1.0504 0.3878 -0.7893 41019TIP3 H279632 10.075 9.084 11.532 2.1209 0.9555 0.3056 41020TIP3 OH279633 1.947 9.436 3.379 -0.2229 0.5199 0.3470 41020TIP3 H179634 1.939 9.388 3.462 -0.8097 -0.2336 -0.1324 41020TIP3 H279635 1.857 9.457 3.355 -0.0633 0.5660 -0.2066 41021TIP3 OH279636 1.454 7.615 4.620 -0.1103 0.3193 0.9021 41021TIP3 H179637 1.362 7.641 4.634 -1.1847 -2.9876 0.6759 41021TIP3 H279638 1.454 7.520 4.629 2.7330 -0.1528 -2.2943 41022TIP3 OH279639 10.583 10.232 1.236 0.9633 -0.0638 -0.2650 41022TIP3 H179640 10.673 10.261 1.228 0.5643 1.0334 -0.9660 41022TIP3 H279641 10.530 10.309 1.215 -0.1372 -1.0693 -1.3783 41023TIP3 OH279642 0.173 11.256 4.649 -0.8088 -0.2595 0.0854 41023TIP3 H179643 0.208 11.196 4.716 -1.2352 0.4520 0.9686 41023TIP3 H279644 0.078 11.248 4.657 -0.8707 0.4706 0.1602 41024TIP3 OH279645 8.208 11.122 12.162 0.2381 0.1751 0.0823 41024TIP3 H179646 8.292 11.121 12.116 -0.4757 0.1489 -1.2742 41024TIP3 H279647 8.175 11.032 12.153 -0.6423 0.5661 -0.7788 41025TIP3 OH279648 9.972 2.814 11.856 0.2091 0.2401 0.2415 41025TIP3 H179649 10.042 2.876 11.877 -0.6347 0.6921 1.8455 41025TIP3 H279650 9.935 2.848 11.774 0.9394 0.7997 0.1277 41026TIP3 OH279651 9.400 4.092 2.823 0.0946 -0.3377 -0.4364 41026TIP3 H179652 9.322 4.091 2.878 -0.5413 -0.6689 -1.3126 41026TIP3 H279653 9.368 4.122 2.737 1.1955 0.9422 -0.4336 41027TIP3 OH279654 2.155 0.749 1.211 -0.7042 -0.7184 0.5063 41027TIP3 H179655 2.173 0.763 1.304 -0.8602 1.6508 0.2408 41027TIP3 H279656 2.128 0.834 1.179 -2.1292 -1.8161 -1.4187 41028TIP3 OH279657 0.549 3.370 4.677 -0.4485 -0.1751 -0.1185 41028TIP3 H179658 0.637 3.408 4.674 -0.3365 -0.4678 -0.6132 41028TIP3 H279659 0.507 3.413 4.752 0.4677 -0.7897 0.7737 41029TIP3 OH279660 0.459 7.415 1.867 -0.4830 -0.4144 0.2516 41029TIP3 H179661 0.368 7.446 1.865 0.0251 1.2022 0.2114 41029TIP3 H279662 0.465 7.353 1.794 -1.4448 -0.1969 -0.0291 41030TIP3 OH279663 10.806 3.546 1.958 0.1128 0.7808 0.1586 41030TIP3 H179664 10.724 3.568 1.913 -0.5767 1.7159 1.7461 41030TIP3 H279665 10.861 3.505 1.891 -2.0829 -0.9908 -0.7011 41031TIP3 OH279666 3.851 4.147 3.792 -0.2473 -0.4624 0.0408 41031TIP3 H179667 3.812 4.199 3.863 0.4944 0.9347 -0.5469 41031TIP3 H279668 3.779 4.092 3.762 -0.1771 -2.3978 2.9823 41032TIP3 OH279669 5.228 1.395 3.563 0.3529 -0.1835 -0.7448 41032TIP3 H179670 5.139 1.375 3.534 -0.1284 -0.0369 0.5589 41032TIP3 H279671 5.285 1.351 3.500 -0.6134 0.7856 -2.3603 41033TIP3 OH279672 9.143 6.691 13.106 0.4979 0.3536 0.4554 41033TIP3 H179673 9.212 6.751 13.132 0.6707 -0.5163 2.0878 41033TIP3 H279674 9.088 6.682 13.184 0.7402 -1.9442 0.4205 41034TIP3 OH279675 4.031 7.033 2.361 0.3066 0.1925 -0.0446 41034TIP3 H179676 4.098 7.028 2.430 -1.8213 -1.0003 2.0820 41034TIP3 H279677 3.953 7.066 2.406 -0.8308 0.6305 -2.2122 41035TIP3 OH279678 3.215 5.644 4.452 -0.4207 0.0261 0.5641 41035TIP3 H179679 3.296 5.695 4.453 0.9561 -1.9950 -0.9377 41035TIP3 H279680 3.216 5.596 4.535 0.2792 -0.4790 0.2743 41036TIP3 OH279681 8.418 3.303 2.502 0.6382 0.0118 -0.1107 41036TIP3 H179682 8.443 3.367 2.435 1.0090 0.2312 0.2316 41036TIP3 H279683 8.323 3.296 2.493 0.6944 -0.0291 -0.7186 41037TIP3 OH279684 5.683 1.400 3.111 -0.5088 0.2533 -0.1632 41037TIP3 H179685 5.730 1.352 3.043 2.1884 1.9180 0.3494 41037TIP3 H279686 5.639 1.471 3.065 -0.2991 0.2326 -0.3962 41038TIP3 OH279687 7.668 11.535 1.824 -0.3985 -0.3177 0.6489 41038TIP3 H179688 7.630 11.572 1.903 1.0163 -0.5008 1.4596 41038TIP3 H279689 7.599 11.480 1.788 -1.0806 -0.2335 1.7680 41039TIP3 OH279690 10.657 6.390 13.093 0.2023 -0.4611 -0.0719 41039TIP3 H179691 10.690 6.479 13.080 1.1436 -0.7717 0.1018 41039TIP3 H279692 10.664 6.349 13.007 2.7095 -1.2971 0.4390 41040TIP3 OH279693 0.368 10.144 4.157 0.2321 0.3780 -0.0823 41040TIP3 H179694 0.444 10.124 4.212 0.8359 0.5592 -0.8244 41040TIP3 H279695 0.347 10.235 4.177 -0.0671 0.1936 0.4480 41041TIP3 OH279696 7.665 4.608 3.800 -0.0500 0.0327 0.3578 41041TIP3 H179697 7.746 4.566 3.772 0.5325 2.0822 -1.3031 41041TIP3 H279698 7.621 4.632 3.718 -2.9693 -2.0145 1.1601 41042TIP3 OH279699 2.048 0.707 0.127 -0.5071 -0.2502 -0.0780 41042TIP3 H179700 1.963 0.676 0.097 0.4265 -1.1289 -1.9966 41042TIP3 H279701 2.069 0.651 0.202 -1.5850 -0.0395 0.3953 41043TIP3 OH279702 2.690 8.711 5.206 0.2022 0.1389 -0.2737 41043TIP3 H179703 2.648 8.625 5.218 1.8780 -0.4751 1.8078 41043TIP3 H279704 2.719 8.735 5.294 -0.5988 3.0970 -0.7202 41044TIP3 OH279705 5.697 2.632 2.811 0.9219 -0.6294 -0.0333 41044TIP3 H179706 5.685 2.543 2.844 1.8224 -0.7302 0.0531 41044TIP3 H279707 5.751 2.676 2.877 0.8243 -0.1383 -0.2706 41045TIP3 OH279708 0.809 7.905 4.478 -0.5174 0.5450 -0.2799 41045TIP3 H179709 0.719 7.931 4.497 -0.7217 0.0079 -0.4818 41045TIP3 H279710 0.825 7.829 4.534 -0.4750 0.1328 -0.8360 41046TIP3 OH279711 8.584 4.701 11.948 -0.3609 0.0290 0.2197 41046TIP3 H179712 8.549 4.671 12.031 -0.9567 -0.5984 -0.2450 41046TIP3 H279713 8.518 4.676 11.883 0.5764 -0.4792 -0.5755 41047TIP3 OH279714 7.596 6.769 1.350 0.0552 0.4804 -0.0697 41047TIP3 H179715 7.542 6.767 1.429 1.0051 0.9409 0.6102 41047TIP3 H279716 7.679 6.806 1.379 1.8372 -2.9449 -0.3927 41048TIP3 OH279717 10.051 10.427 4.806 -0.2168 -0.5946 -0.9616 41048TIP3 H179718 9.962 10.444 4.776 0.1624 1.0015 -1.2734 41048TIP3 H279719 10.101 10.503 4.775 0.6250 0.1465 1.9378 41049TIP3 OH279720 8.268 8.503 4.753 -0.2751 0.0479 -0.6394 41049TIP3 H179721 8.179 8.533 4.733 -0.5376 0.0909 0.5205 41049TIP3 H279722 8.312 8.580 4.788 0.5376 0.2772 -2.0516 41050TIP3 OH279723 2.137 4.975 2.594 -0.1196 -0.4837 0.3450 41050TIP3 H179724 2.202 4.932 2.649 0.6759 -0.3492 -0.4778 41050TIP3 H279725 2.081 4.904 2.563 1.9898 -1.2134 -2.1065 41051TIP3 OH279726 4.540 7.844 3.298 0.2961 0.5222 -0.4735 41051TIP3 H179727 4.613 7.813 3.352 1.2143 0.3920 -1.7606 41051TIP3 H279728 4.462 7.825 3.351 1.1946 0.9051 1.0354 41052TIP3 OH279729 4.490 9.547 2.225 -0.0945 0.1777 0.2270 41052TIP3 H179730 4.545 9.486 2.273 -1.1201 0.9982 2.5634 41052TIP3 H279731 4.454 9.495 2.152 1.9315 -0.9492 -0.0372 41053TIP3 OH279732 3.098 2.668 4.078 -0.3607 -0.3547 -0.2596 41053TIP3 H179733 3.147 2.586 4.076 0.1089 -0.0712 -0.4069 41053TIP3 H279734 3.062 2.676 3.990 -0.4129 -0.4049 -0.2432 41054TIP3 OH279735 0.398 5.788 5.127 0.1439 -0.3464 -0.4870 41054TIP3 H179736 0.431 5.779 5.216 -0.3882 0.5372 -0.1908 41054TIP3 H279737 0.466 5.839 5.081 1.1338 -2.0514 -1.0207 41055TIP3 OH279738 2.451 2.214 0.998 -0.9821 0.9138 0.0669 41055TIP3 H179739 2.385 2.188 0.933 -1.1042 -2.4476 1.3683 41055TIP3 H279740 2.533 2.180 0.964 -0.6797 1.0427 0.6619 41056TIP3 OH279741 2.821 0.884 2.617 0.1176 0.4409 -0.1309 41056TIP3 H179742 2.772 0.909 2.539 -0.7632 -1.0030 -0.0846 41056TIP3 H279743 2.877 0.812 2.588 -0.0516 0.0414 0.5201 41057TIP3 OH279744 2.872 4.474 3.020 0.6857 -0.4096 1.2582 41057TIP3 H179745 2.929 4.416 3.070 2.3582 0.0895 -0.0087 41057TIP3 H279746 2.911 4.478 2.933 -0.9215 0.4814 0.5375 41058TIP3 OH279747 3.953 10.012 12.993 0.5011 0.1079 -0.5937 41058TIP3 H179748 3.912 9.964 12.922 -0.1309 0.6844 -0.6258 41058TIP3 H279749 3.901 9.990 13.070 -1.5339 2.7947 -1.0546 41059TIP3 OH279750 3.679 0.546 1.401 -0.1880 -0.1397 -0.7936 41059TIP3 H179751 3.668 0.454 1.378 -0.4576 -0.5008 0.6553 41059TIP3 H279752 3.609 0.563 1.464 0.0780 0.9616 -0.7771 41060TIP3 OH279753 1.468 8.831 2.931 0.4001 -0.5155 0.1479 41060TIP3 H179754 1.543 8.835 2.872 -0.2634 2.6957 -0.6608 41060TIP3 H279755 1.394 8.812 2.873 0.2147 -1.1340 0.5752 41061TIP3 OH279756 7.413 4.557 2.675 -0.0221 -0.4002 0.1177 41061TIP3 H179757 7.458 4.515 2.748 1.1284 0.0507 -0.3055 41061TIP3 H279758 7.380 4.639 2.711 -1.4422 -1.1866 0.6954 41062TIP3 OH279759 6.619 6.623 4.474 -0.3346 -0.4002 -0.2908 41062TIP3 H179760 6.618 6.563 4.549 1.9734 -0.0939 0.0707 41062TIP3 H279761 6.568 6.698 4.503 0.4462 -0.3294 0.9957 41063TIP3 OH279762 0.068 7.220 1.512 0.0683 0.3058 -0.3003 41063TIP3 H179763 0.032 7.294 1.561 -0.1001 0.6825 -0.9730 41063TIP3 H279764 0.042 7.143 1.562 0.0431 0.6866 0.2858 41064TIP3 OH279765 7.768 4.171 13.332 -0.0819 0.4649 0.4086 41064TIP3 H179766 7.775 4.265 13.347 -0.1087 0.4856 0.2955 41064TIP3 H279767 7.854 4.135 13.354 -0.5994 0.2667 2.2395 41065TIP3 OH279768 5.365 0.152 0.904 0.0877 0.3965 -0.0168 41065TIP3 H179769 5.361 0.083 0.971 -0.2306 -0.1271 -0.5647 41065TIP3 H279770 5.300 0.126 0.839 1.9707 -0.3479 -1.6950 41066TIP3 OH279771 0.651 0.426 2.095 0.4985 0.1777 0.3131 41066TIP3 H179772 0.664 0.340 2.056 0.0723 0.4786 -0.5229 41066TIP3 H279773 0.644 0.409 2.189 -2.3849 -1.0683 -0.0315 41067TIP3 OH279774 4.900 5.491 13.520 0.2948 -0.5138 0.2121 41067TIP3 H179775 4.919 5.515 13.610 -1.6818 -2.3016 1.2014 41067TIP3 H279776 4.932 5.401 13.511 0.1260 -0.4921 -0.7522 41068TIP3 OH279777 9.487 2.721 3.728 -0.0200 0.0665 -0.1930 41068TIP3 H179778 9.546 2.763 3.665 0.9820 -2.0273 -0.7322 41068TIP3 H279779 9.526 2.742 3.814 -0.1379 1.0834 -0.3779 41069TIP3 OH279780 9.137 8.609 10.845 0.0847 0.8265 0.4429 41069TIP3 H179781 9.068 8.604 10.911 -0.5056 3.7186 0.1751 41069TIP3 H279782 9.105 8.673 10.782 2.5132 1.3589 -0.3498 41070TIP3 OH279783 2.164 3.657 4.203 -0.0038 0.0853 -0.1655 41070TIP3 H179784 2.241 3.683 4.253 -0.3499 -1.2458 1.1636 41070TIP3 H279785 2.094 3.651 4.268 -0.8419 -0.2780 -1.0652 41071TIP3 OH279786 2.117 8.347 4.710 0.3468 -0.1429 0.5378 41071TIP3 H179787 2.044 8.340 4.772 0.7945 -0.2497 1.0513 41071TIP3 H279788 2.144 8.438 4.715 -0.2608 0.0938 -0.2437 41072TIP3 OH279789 8.556 9.689 1.584 -0.1694 -0.2172 0.5219 41072TIP3 H179790 8.634 9.732 1.549 -0.4514 -0.8541 -0.9795 41072TIP3 H279791 8.580 9.596 1.590 -0.4162 -0.2413 1.2266 41073TIP3 OH279792 6.311 10.181 4.339 0.0748 0.3881 0.0216 41073TIP3 H179793 6.332 10.193 4.431 -0.6378 -1.2866 0.4417 41073TIP3 H279794 6.358 10.102 4.313 1.1204 1.4147 -1.3726 41074TIP3 OH279795 1.682 6.959 5.365 -0.2476 0.1432 -0.2237 41074TIP3 H179796 1.649 6.873 5.393 -0.1576 0.1596 -0.0643 41074TIP3 H279797 1.772 6.961 5.398 -0.7412 0.9364 1.1775 41075TIP3 OH279798 1.353 4.368 5.274 0.0129 -0.4304 0.4619 41075TIP3 H179799 1.442 4.350 5.302 0.6825 -1.8534 -2.1726 41075TIP3 H279800 1.349 4.463 5.262 1.4619 -0.4290 -0.1514 41076TIP3 OH279801 2.795 4.012 0.661 0.5888 -0.0715 -0.4860 41076TIP3 H179802 2.840 4.096 0.661 1.1007 -0.3235 0.5194 41076TIP3 H279803 2.847 3.957 0.603 2.0072 -0.5490 1.1553 41077TIP3 OH279804 0.072 0.786 2.200 -0.2063 0.6439 0.5118 41077TIP3 H179805 0.153 0.837 2.211 0.3904 0.0465 -0.9455 41077TIP3 H279806 0.056 0.785 2.106 0.4414 -2.7754 0.3325 41078TIP3 OH279807 4.192 6.936 4.406 0.4790 0.1070 0.4400 41078TIP3 H179808 4.136 6.905 4.335 -0.0908 0.1896 0.8453 41078TIP3 H279809 4.143 6.917 4.486 0.8265 0.5959 0.7788 41079TIP3 OH279810 2.947 5.450 0.109 0.3529 -0.3063 -0.5729 41079TIP3 H179811 2.943 5.428 0.202 -1.3883 2.4024 0.1423 41079TIP3 H279812 2.856 5.441 0.078 0.3760 1.3713 -1.2566 41080TIP3 OH279813 2.674 6.041 2.202 -0.4617 0.1823 0.0655 41080TIP3 H179814 2.707 6.001 2.283 0.9918 2.4314 0.6821 41080TIP3 H279815 2.690 5.975 2.134 1.6150 -0.4159 1.0501 41081TIP3 OH279816 2.488 5.730 2.286 -0.5227 -0.1730 0.3299 41081TIP3 H179817 2.420 5.763 2.345 -0.0206 -0.3034 0.9890 41081TIP3 H279818 2.507 5.642 2.319 0.1533 -0.0371 0.3072 41082TIP3 OH279819 3.759 5.503 4.760 0.8893 0.3874 -0.0164 41082TIP3 H179820 3.820 5.471 4.826 0.1394 0.6473 0.8090 41082TIP3 H279821 3.799 5.477 4.676 3.8234 3.2928 0.2703 41083TIP3 OH279822 4.332 8.157 11.052 0.5566 0.1243 -0.0734 41083TIP3 H179823 4.381 8.121 10.978 -0.6573 -0.1656 -0.7654 41083TIP3 H279824 4.365 8.108 11.128 0.3562 -1.0521 -0.7151 41084TIP3 OH279825 4.255 9.786 2.405 0.3215 -0.5768 0.2777 41084TIP3 H179826 4.242 9.847 2.478 -1.3195 1.6255 -1.6839 41084TIP3 H279827 4.349 9.771 2.402 0.5759 0.4185 1.9693 41085TIP3 OH279828 1.209 9.539 0.158 -0.1582 0.2140 -0.9559 41085TIP3 H179829 1.136 9.576 0.108 0.0065 2.5088 0.3404 41085TIP3 H279830 1.178 9.540 0.249 1.2823 0.8266 -0.4362 41086TIP3 OH279831 9.322 8.337 12.422 0.3983 0.1305 0.2800 41086TIP3 H179832 9.334 8.256 12.373 -0.6262 1.0994 -1.6466 41086TIP3 H279833 9.229 8.338 12.444 0.8450 -0.3650 2.5241 41087TIP3 OH279834 4.697 11.326 1.354 -0.2487 -0.0370 -0.1901 41087TIP3 H179835 4.609 11.359 1.336 -1.0713 0.6117 3.9250 41087TIP3 H279836 4.756 11.388 1.313 -1.7465 1.0766 -0.7297 41088TIP3 OH279837 3.657 6.677 1.060 -0.2003 -0.0226 -0.4326 41088TIP3 H179838 3.663 6.709 1.150 0.2832 -0.2303 -0.3907 41088TIP3 H279839 3.580 6.721 1.024 -0.3838 0.0761 0.0762 41089TIP3 OH279840 2.787 3.227 0.930 -0.2205 -0.7745 0.1971 41089TIP3 H179841 2.726 3.159 0.958 -2.0998 1.1355 0.9928 41089TIP3 H279842 2.847 3.239 1.004 0.1224 -1.5378 0.0493 41090TIP3 OH279843 1.619 10.630 4.162 -0.3353 0.3508 -0.5953 41090TIP3 H179844 1.580 10.647 4.247 -0.1155 0.0346 -0.4277 41090TIP3 H279845 1.549 10.648 4.099 -0.7957 -0.3150 -0.2929 41091TIP3 OH279846 10.454 5.696 1.636 -0.0199 0.1499 -0.6081 41091TIP3 H179847 10.450 5.791 1.644 0.3783 0.0669 1.0556 41091TIP3 H279848 10.548 5.676 1.641 0.0346 -0.2658 -2.4572 41092TIP3 OH279849 6.024 6.222 4.013 0.8492 0.2737 0.6163 41092TIP3 H179850 6.023 6.180 4.099 -1.1728 1.4465 1.2367 41092TIP3 H279851 5.979 6.161 3.955 -1.4586 1.1644 1.3600 41093TIP3 OH279852 6.329 8.441 3.812 -0.0377 -0.4958 -0.3275 41093TIP3 H179853 6.302 8.360 3.855 -0.6508 -1.7015 -2.7767 41093TIP3 H279854 6.247 8.486 3.792 0.0065 -1.2028 -2.3630 41094TIP3 OH279855 4.097 8.685 13.438 0.1635 0.4048 -0.2916 41094TIP3 H179856 4.031 8.753 13.453 -0.3510 -0.5660 2.3971 41094TIP3 H279857 4.098 8.673 13.343 -2.7938 1.1565 -0.5124 41095TIP3 OH279858 7.997 7.290 12.659 -0.1667 0.0264 1.1705 41095TIP3 H179859 8.008 7.364 12.600 -0.8081 1.5087 2.7993 41095TIP3 H279860 8.062 7.306 12.728 0.0653 -1.2513 1.2676 41096TIP3 OH279861 2.698 10.911 3.109 0.1936 -0.2063 0.9377 41096TIP3 H179862 2.756 10.971 3.156 -0.9414 1.5605 0.1957 41096TIP3 H279863 2.673 10.960 3.030 1.0480 -2.5780 -0.9179 41097TIP3 OH279864 10.213 9.080 1.638 -0.3355 0.1348 -0.0766 41097TIP3 H179865 10.127 9.058 1.673 0.8722 -2.0452 1.7691 41097TIP3 H279866 10.258 8.996 1.628 2.1831 1.2683 0.6882 41098TIP3 OH279867 11.053 6.279 2.341 -0.5196 0.0698 0.5107 41098TIP3 H179868 11.019 6.203 2.388 2.3618 -1.8904 -0.3248 41098TIP3 H279869 11.102 6.328 2.407 2.7846 -2.2144 -0.0346 41099TIP3 OH279870 3.409 4.685 1.821 -0.0463 -0.4004 0.7959 41099TIP3 H179871 3.434 4.713 1.733 -0.6448 -0.3110 0.6493 41099TIP3 H279872 3.414 4.590 1.819 -0.9127 -0.4468 0.3951 41100TIP3 OH279873 3.927 3.173 3.374 0.6234 0.0519 -0.2821 41100TIP3 H179874 3.916 3.161 3.279 2.5042 2.1157 -0.8751 41100TIP3 H279875 3.898 3.263 3.389 0.5579 -0.1848 1.0603 41101TIP3 OH279876 4.195 7.214 4.986 -0.3861 -0.2245 0.1260 41101TIP3 H179877 4.221 7.306 4.977 -0.5578 -0.2023 -0.1513 41101TIP3 H279878 4.186 7.183 4.896 0.9095 -0.8703 0.2016 41102TIP3 OH279879 0.560 7.963 4.157 -0.6841 0.8718 -0.0793 41102TIP3 H179880 0.565 8.057 4.168 -2.6412 0.9236 0.8804 41102TIP3 H279881 0.495 7.950 4.087 0.7394 0.2279 -1.3510 41103TIP3 OH279882 10.624 5.733 1.126 0.4791 0.4522 0.5389 41103TIP3 H179883 10.663 5.820 1.113 1.0271 -0.0623 -1.6552 41103TIP3 H279884 10.697 5.672 1.118 -0.1318 -0.3020 0.5403 41104TIP3 OH279885 6.643 7.771 3.313 0.5911 -0.1491 -0.0131 41104TIP3 H179886 6.637 7.797 3.221 -0.2687 0.3525 0.1798 41104TIP3 H279887 6.553 7.753 3.340 0.6349 1.1541 1.1389 41105TIP3 OH279888 0.106 0.631 10.514 -0.3742 0.1005 -0.2510 41105TIP3 H179889 0.023 0.603 10.553 0.3144 -3.5505 -1.0362 41105TIP3 H279890 0.142 0.694 10.576 -2.7275 0.1467 1.1726 41106TIP3 OH279891 2.377 6.280 4.557 -0.3775 -0.4552 -0.1758 41106TIP3 H179892 2.282 6.288 4.554 -0.4289 -1.0783 -0.2960 41106TIP3 H279893 2.399 6.224 4.483 0.2515 1.0757 -1.2069 41107TIP3 OH279894 6.270 5.327 0.366 -0.2875 -0.3613 0.0355 41107TIP3 H179895 6.262 5.400 0.303 0.7905 0.3200 0.6637 41107TIP3 H279896 6.201 5.344 0.430 -1.0630 -0.7768 -0.6761 41108TIP3 OH279897 9.720 7.637 4.360 0.1821 0.5873 -0.1403 41108TIP3 H179898 9.671 7.674 4.433 1.7984 -0.1244 1.3724 41108TIP3 H279899 9.789 7.702 4.342 -0.6303 1.1076 -1.5662 41109TIP3 OH279900 3.597 1.230 0.399 -0.0562 0.0508 0.4969 41109TIP3 H179901 3.637 1.302 0.448 -0.8158 0.4323 0.5551 41109TIP3 H279902 3.626 1.151 0.445 1.3939 0.2538 -0.0062 41110TIP3 OH279903 7.773 8.926 2.318 -0.2373 0.3191 0.8361 41110TIP3 H179904 7.719 8.994 2.278 -0.4907 0.4503 1.3867 41110TIP3 H279905 7.824 8.890 2.246 0.0134 1.1985 0.5551 41111TIP3 OH279906 4.950 9.265 1.613 0.0297 1.1588 -0.1937 41111TIP3 H179907 4.934 9.291 1.703 0.4265 0.1478 0.1812 41111TIP3 H279908 4.893 9.190 1.598 1.3420 0.1025 -0.1393 41112TIP3 OH279909 3.990 1.092 3.682 0.3263 0.2523 -0.0591 41112TIP3 H179910 3.957 1.115 3.595 -1.8451 -1.4911 0.2080 41112TIP3 H279911 4.075 1.051 3.666 -0.1575 -0.2669 -1.3908 41113TIP3 OH279912 6.418 6.382 0.032 -0.1973 -0.0835 -0.0009 41113TIP3 H179913 6.499 6.337 0.009 1.0932 1.6467 0.9511 41113TIP3 H279914 6.353 6.347 -0.030 1.0569 -2.0763 -0.2789 41114TIP3 OH279915 4.155 9.102 2.047 0.0215 -0.4814 0.2684 41114TIP3 H179916 4.224 9.041 2.023 0.3922 -0.2023 0.6137 41114TIP3 H279917 4.154 9.166 1.977 -0.3576 -0.8671 -0.0870 41115TIP3 OH279918 2.884 9.856 0.474 0.3333 0.4284 0.3938 41115TIP3 H179919 2.862 9.825 0.386 -1.1060 0.2317 0.7885 41115TIP3 H279920 2.893 9.950 0.464 -0.2201 0.4592 0.0837 41116TIP3 OH279921 5.293 4.212 4.166 0.6840 0.0578 -1.0003 41116TIP3 H179922 5.254 4.259 4.239 1.0973 -0.3647 -0.4977 41116TIP3 H279923 5.373 4.261 4.146 1.2309 -0.5311 -0.3321 41117TIP3 OH279924 6.744 10.412 1.748 -0.1088 -0.3536 0.8146 41117TIP3 H179925 6.775 10.431 1.837 -0.9730 0.9537 0.8549 41117TIP3 H279926 6.796 10.337 1.721 -0.5771 -1.4931 2.8393 41118TIP3 OH279927 2.199 10.918 4.080 -0.0896 0.3590 0.0606 41118TIP3 H179928 2.217 11.009 4.056 2.1206 0.4811 1.8809 41118TIP3 H279929 2.284 10.874 4.076 -0.9586 -1.4358 0.1165 41119TIP3 OH279930 1.181 9.317 4.350 -0.3224 0.0165 -0.2329 41119TIP3 H179931 1.126 9.370 4.409 -0.4659 -0.0322 -0.3229 41119TIP3 H279932 1.120 9.284 4.284 -0.8997 -2.8897 1.5764 41120TIP3 OH279933 6.480 9.410 4.008 0.3920 -0.2745 -0.0748 41120TIP3 H179934 6.480 9.359 4.088 1.6875 -2.2856 -1.2766 41120TIP3 H279935 6.387 9.429 3.991 0.0691 -0.2569 1.5740 41121TIP3 OH279936 8.223 4.980 13.273 -0.1303 -0.5603 -0.3362 41121TIP3 H179937 8.194 5.055 13.325 -0.5809 0.3832 -1.8797 41121TIP3 H279938 8.142 4.939 13.242 0.1176 -1.5846 0.3381 41122TIP3 OH279939 2.454 8.915 3.900 0.2321 0.5928 0.0231 41122TIP3 H179940 2.539 8.877 3.923 0.7336 2.1690 0.9937 41122TIP3 H279941 2.407 8.920 3.983 -0.5710 0.2927 -0.4098 41123TIP3 OH279942 2.198 1.529 10.903 -0.1354 -0.2677 -0.2408 41123TIP3 H179943 2.136 1.489 10.964 -1.6358 1.7073 -0.3653 41123TIP3 H279944 2.257 1.581 10.958 0.5917 -1.0678 -0.2400 41124TIP3 OH279945 5.371 5.189 0.631 0.0304 0.0588 0.0020 41124TIP3 H179946 5.350 5.133 0.706 0.1158 0.5098 0.3692 41124TIP3 H279947 5.409 5.268 0.670 1.4829 -0.3047 -0.5789 41125TIP3 OH279948 3.025 3.187 3.842 0.5882 0.5901 -0.2119 41125TIP3 H179949 3.069 3.269 3.818 -0.1226 0.5821 -1.6031 41125TIP3 H279950 2.947 3.215 3.890 0.5573 0.7092 -0.3319 41126TIP3 OH279951 4.225 9.627 9.452 -0.0476 0.0407 -0.4169 41126TIP3 H179952 4.188 9.561 9.393 0.7782 0.3210 -1.2829 41126TIP3 H279953 4.299 9.582 9.495 -1.4766 -0.6031 1.5032 41127TIP3 OH279954 8.178 8.895 1.433 -0.2346 0.3690 -0.2689 41127TIP3 H179955 8.203 8.984 1.407 -3.0699 0.8865 -1.6329 41127TIP3 H279956 8.110 8.908 1.499 1.1247 -0.8973 1.4735 41128TIP3 OH279957 5.884 7.831 11.667 0.0834 -0.0789 -0.1744 41128TIP3 H179958 5.876 7.742 11.700 -1.0361 0.0981 0.0864 41128TIP3 H279959 5.799 7.871 11.687 0.7248 1.1773 0.1171 41129TIP3 OH279960 8.329 5.726 11.896 0.0317 0.1197 0.0167 41129TIP3 H179961 8.357 5.730 11.805 1.1449 -0.5041 0.3135 41129TIP3 H279962 8.315 5.633 11.913 2.7465 -0.1512 1.2797 41130TIP3 OH279963 4.007 5.625 3.384 0.4949 0.1303 0.1703 41130TIP3 H179964 4.052 5.669 3.312 0.4172 0.3288 0.2432 41130TIP3 H279965 3.979 5.696 3.442 3.2337 -0.1674 2.0190 41131TIP3 OH279966 11.350 9.721 1.415 0.2332 0.0730 -0.5131 41131TIP3 H179967 11.263 9.704 1.451 0.8252 -2.1791 0.0424 41131TIP3 H279968 11.335 9.735 1.322 -0.6131 -1.9311 -0.7323 41132TIP3 OH279969 2.176 9.162 12.354 -0.3787 -0.0569 -0.2233 41132TIP3 H179970 2.179 9.226 12.426 -1.9478 -0.0836 -0.1019 41132TIP3 H279971 2.183 9.215 12.275 -1.9542 0.3267 -0.1339 41133TIP3 OH279972 4.174 5.213 3.924 -0.0997 0.0047 0.0908 41133TIP3 H179973 4.177 5.275 3.997 1.5156 -0.1995 0.2516 41133TIP3 H279974 4.096 5.160 3.940 -0.6146 0.9570 0.8236 41134TIP3 OH279975 10.006 4.895 4.865 -0.4354 -0.5468 0.4093 41134TIP3 H179976 9.938 4.873 4.929 -1.2992 -1.5428 -0.7752 41134TIP3 H279977 10.046 4.810 4.844 0.2266 -0.1515 0.0750 41135TIP3 OH279978 5.196 0.030 3.435 0.0915 -0.2821 -0.0504 41135TIP3 H179979 5.142 0.014 3.512 -0.0298 1.7273 0.3320 41135TIP3 H279980 5.277 -0.016 3.453 -0.1992 -0.4241 0.9647 41136TIP3 OH279981 3.747 2.607 2.531 -0.5344 -0.1839 -0.2828 41136TIP3 H179982 3.706 2.524 2.506 -0.2527 -0.6172 0.6301 41136TIP3 H279983 3.841 2.588 2.532 -0.5057 -0.0494 0.5620 41137TIP3 OH279984 5.663 8.776 2.681 -0.0063 -0.4532 0.5284 41137TIP3 H179985 5.709 8.847 2.726 0.7699 0.5416 -1.6979 41137TIP3 H279986 5.576 8.775 2.720 -0.2195 2.1117 0.2806 41138TIP3 OH279987 4.339 8.265 4.282 -0.6148 -0.5459 0.2510 41138TIP3 H179988 4.381 8.339 4.237 -0.3840 0.2047 1.6644 41138TIP3 H279989 4.331 8.198 4.214 1.3800 -0.1138 -0.4950 41139TIP3 OH279990 5.101 9.121 13.430 -0.3312 0.2877 0.4313 41139TIP3 H179991 5.137 9.206 13.404 0.8870 -0.3458 -0.0136 41139TIP3 H279992 5.007 9.137 13.441 -0.0803 1.7400 0.5861 41140TIP3 OH279993 8.696 10.332 13.091 0.1120 -0.1330 -0.2423 41140TIP3 H179994 8.619 10.276 13.082 1.0473 -1.5213 0.1404 41140TIP3 H279995 8.726 10.346 13.001 -0.6396 0.5341 -0.4056 41141TIP3 OH279996 7.764 5.448 1.876 0.5586 0.6416 -0.1894 41141TIP3 H179997 7.829 5.518 1.876 3.4946 -1.8404 1.3146 41141TIP3 H279998 7.740 5.436 1.968 1.1443 -1.1527 -0.2362 41142TIP3 OH279999 9.523 6.695 1.840 0.1095 0.3819 0.0166 41142TIP3 H180000 9.489 6.606 1.827 -0.4051 0.6306 -0.3645 41142TIP3 H280001 9.573 6.690 1.921 -0.7110 -0.0285 0.5105 41143TIP3 OH280002 11.045 8.686 5.234 0.0959 -0.4127 0.2097 41143TIP3 H180003 11.137 8.695 5.208 0.1132 -1.1231 0.0112 41143TIP3 H280004 11.037 8.596 5.264 -0.3813 -0.1600 0.8702 41144TIP3 OH280005 4.089 7.125 12.503 -0.1591 0.4880 0.1295 41144TIP3 H180006 3.999 7.148 12.525 0.0005 -0.4555 1.9310 41144TIP3 H280007 4.142 7.161 12.574 0.7893 0.2268 -0.4170 41145TIP3 OH280008 6.625 8.184 1.961 -0.0935 -0.6799 0.3301 41145TIP3 H180009 6.544 8.138 1.983 -1.3883 0.1229 -2.3234 41145TIP3 H280010 6.681 8.173 2.038 -1.9155 -3.0380 1.4431 41146TIP3 OH280011 7.270 9.538 9.115 -0.1173 0.0858 0.3034 41146TIP3 H180012 7.292 9.514 9.025 2.8549 0.9555 0.7019 41146TIP3 H280013 7.224 9.461 9.150 0.5070 -1.0817 -1.3296 41147TIP3 OH280014 4.330 5.343 1.070 0.3030 0.2279 -0.3564 41147TIP3 H180015 4.274 5.417 1.046 -0.0968 -0.7483 -2.7083 41147TIP3 H280016 4.315 5.331 1.163 -1.3010 1.7332 -0.3704 41148TIP3 OH280017 0.358 10.991 11.200 -0.7503 0.0025 0.6664 41148TIP3 H180018 0.378 10.905 11.163 -1.9104 -0.7546 1.7129 41148TIP3 H280019 0.396 11.054 11.138 0.1158 -1.2568 -0.1143 41149TIP3 OH280020 4.465 4.743 1.600 -0.5877 -0.6374 0.1594 41149TIP3 H180021 4.374 4.748 1.573 -0.9134 0.0269 1.3183 41149TIP3 H280022 4.477 4.652 1.627 -1.3468 -0.3632 1.4645 41150TIP3 OH280023 1.444 6.866 0.996 0.0815 0.2858 -0.4544 41150TIP3 H180024 1.349 6.876 1.006 0.2050 1.2654 -0.1434 41150TIP3 H280025 1.455 6.831 0.908 -0.5518 0.5377 -0.6397 41151TIP3 OH280026 4.891 11.348 12.793 -0.0836 0.1541 0.2012 41151TIP3 H180027 4.834 11.306 12.857 0.8469 -0.4201 0.6714 41151TIP3 H280028 4.842 11.342 12.711 -0.2825 -1.2201 0.3952 41152TIP3 OH280029 3.665 7.077 1.546 -0.3498 0.0838 -0.1103 41152TIP3 H180030 3.599 7.088 1.478 -1.8945 1.7395 1.5391 41152TIP3 H280031 3.645 6.992 1.585 -0.7998 0.0877 -0.3269 41153TIP3 OH280032 2.478 7.135 4.287 0.4646 0.1675 0.1106 41153TIP3 H180033 2.561 7.099 4.317 0.9957 1.7981 0.6955 41153TIP3 H280034 2.501 7.217 4.243 -0.7575 0.1782 -0.5731 41154TIP3 OH280035 10.107 3.218 2.473 0.2246 -0.3607 -0.4258 41154TIP3 H180036 10.051 3.295 2.470 -1.5690 -1.6334 -2.2176 41154TIP3 H280037 10.190 3.247 2.436 -0.7904 0.5029 -2.1761 41155TIP3 OH280038 8.408 11.262 2.948 -0.3514 0.2999 -0.5456 41155TIP3 H180039 8.347 11.220 3.010 1.3637 0.0796 1.0859 41155TIP3 H280040 8.495 11.246 2.986 0.5781 2.6127 -1.5474 41156TIP3 OH280041 0.277 5.271 2.841 -0.0869 -0.1926 0.0139 41156TIP3 H180042 0.228 5.224 2.773 1.1623 2.2919 -2.8758 41156TIP3 H280043 0.244 5.360 2.836 2.3132 0.7888 0.3160 41157TIP3 OH280044 10.885 2.657 0.931 0.1892 0.3492 -0.1269 41157TIP3 H180045 10.836 2.579 0.904 0.2637 0.4035 -0.4146 41157TIP3 H280046 10.957 2.664 0.868 0.0858 0.7470 -0.2029 41158TIP3 OH280047 2.251 1.669 11.970 -0.2875 -0.3023 0.4318 41158TIP3 H180048 2.165 1.694 11.934 -0.5903 -0.8122 0.7861 41158TIP3 H280049 2.234 1.650 12.062 0.0722 -1.0454 0.3549 41159TIP3 OH280050 9.030 7.567 1.996 0.1539 -0.4062 -0.2211 41159TIP3 H180051 8.944 7.563 1.952 -0.1969 -0.5678 0.4624 41159TIP3 H280052 9.054 7.475 2.009 1.1129 -0.3969 -1.6751 41160TIP3 OH280053 3.409 6.434 5.049 -0.7865 -0.3516 0.1237 41160TIP3 H180054 3.376 6.509 5.000 2.7529 1.9155 0.8244 41160TIP3 H280055 3.468 6.389 4.989 0.5354 0.1469 0.9800 41161TIP3 OH280056 10.442 1.624 2.254 -0.0682 -0.3725 0.3596 41161TIP3 H180057 10.512 1.589 2.199 -0.4888 0.5610 -0.7959 41161TIP3 H280058 10.379 1.552 2.261 -0.1939 -0.3808 -0.7065 41162TIP3 OH280059 6.334 8.101 2.352 0.1833 0.3400 -0.3270 41162TIP3 H180060 6.374 8.016 2.370 0.7063 0.1719 -2.1145 41162TIP3 H280061 6.363 8.157 2.424 0.4391 -0.7970 0.4729 41163TIP3 OH280062 3.747 9.720 1.138 0.5168 0.5117 -0.2185 41163TIP3 H180063 3.776 9.748 1.225 0.3601 0.4290 -0.1402 41163TIP3 H280064 3.810 9.760 1.078 0.2593 1.0758 -0.1113 41164TIP3 OH280065 3.051 0.687 4.870 -0.4802 -0.1014 0.3266 41164TIP3 H180066 3.039 0.596 4.899 1.1970 -0.2358 0.6980 41164TIP3 H280067 3.122 0.682 4.806 -1.4879 0.7437 -0.9064 41165TIP3 OH280068 2.924 0.758 4.477 -0.2510 -0.3485 0.3564 41165TIP3 H180069 2.882 0.682 4.436 -0.4631 0.0405 -0.1655 41165TIP3 H280070 2.998 0.777 4.419 -1.9742 1.7479 -1.3403 41166TIP3 OH280071 4.069 7.093 2.674 0.4260 0.4078 -0.0504 41166TIP3 H180072 4.101 7.169 2.723 -0.2529 -0.1004 1.2538 41166TIP3 H280073 4.148 7.045 2.650 0.8075 0.9486 0.0998 41167TIP3 OH280074 8.815 11.007 0.408 0.3082 0.0292 -0.1492 41167TIP3 H180075 8.885 10.974 0.351 -0.7908 -2.2007 -0.3523 41167TIP3 H280076 8.843 11.095 0.433 2.1090 0.0488 -1.9717 41168TIP3 OH280077 0.460 2.492 13.248 -0.1144 0.1789 -0.4455 41168TIP3 H180078 0.392 2.519 13.187 -1.3554 -2.5816 -0.4273 41168TIP3 H280079 0.424 2.511 13.335 -1.5965 -2.4753 -0.3699 41169TIP3 OH280080 1.709 10.709 3.281 -0.2424 0.1265 -0.5320 41169TIP3 H180081 1.690 10.690 3.373 0.3718 -0.1776 -0.4672 41169TIP3 H280082 1.707 10.624 3.238 -0.4935 0.2663 -0.8006 41170TIP3 OH280083 4.810 4.194 0.509 0.1708 -0.0941 0.3137 41170TIP3 H180084 4.885 4.136 0.498 -0.0838 -0.1338 -1.5372 41170TIP3 H280085 4.817 4.226 0.599 1.7808 -0.9496 0.5237 41171TIP3 OH280086 0.801 0.408 2.832 -0.1565 -0.5217 0.1711 41171TIP3 H180087 0.732 0.470 2.856 1.3147 0.4192 2.2140 41171TIP3 H280088 0.790 0.335 2.893 -0.6213 -1.3660 -0.8960 41172TIP3 OH280089 2.665 5.883 5.047 0.1374 0.0721 -0.5025 41172TIP3 H180090 2.652 5.850 5.136 -1.5560 0.8812 -0.4011 41172TIP3 H280091 2.741 5.940 5.053 -0.0630 0.2520 0.4661 41173TIP3 OH280092 5.546 11.538 12.173 -0.0304 -0.5277 0.1633 41173TIP3 H180093 5.559 11.612 12.233 -0.8044 -1.2149 1.2221 41173TIP3 H280094 5.451 11.535 12.160 0.1642 0.0472 -1.7127 41174TIP3 OH280095 3.688 5.168 13.430 -0.2286 -0.6831 -0.7350 41174TIP3 H180096 3.727 5.256 13.435 -0.9452 -0.4151 1.2172 41174TIP3 H280097 3.737 5.117 13.494 -1.0524 -1.1814 -0.4917 41175TIP3 OH280098 4.265 10.828 3.037 -0.4306 -0.2428 0.8086 41175TIP3 H180099 4.259 10.793 2.948 0.1274 0.4681 0.4867 41175TIP3 H280100 4.229 10.916 3.031 -0.5692 -0.2583 1.3402 41176TIP3 OH280101 3.817 0.847 13.283 -0.7368 -0.8896 0.0945 41176TIP3 H180102 3.794 0.898 13.206 -0.3669 -2.0130 -0.7898 41176TIP3 H280103 3.732 0.817 13.317 -0.8593 -1.0358 -0.3312 41177TIP3 OH280104 10.272 3.797 13.067 -0.1377 0.0997 -0.1969 41177TIP3 H180105 10.190 3.803 13.116 -0.2439 2.9016 -0.5496 41177TIP3 H280106 10.338 3.833 13.126 0.4938 -0.3195 -0.6362 41178TIP3 OH280107 11.533 7.858 13.094 0.0731 0.7390 0.5017 41178TIP3 H180108 11.447 7.854 13.137 -0.6104 0.4122 -0.8337 41178TIP3 H280109 11.517 7.825 13.006 1.5939 0.6401 0.2338 41179TIP3 OH280110 2.716 7.820 5.238 -0.6150 0.3853 0.4854 41179TIP3 H180111 2.698 7.740 5.188 -0.7121 0.7905 -0.1488 41179TIP3 H280112 2.681 7.802 5.325 0.5982 -0.7833 0.7744 41180TIP3 OH280113 2.112 2.048 3.173 0.4009 0.0215 0.2819 41180TIP3 H180114 2.161 1.967 3.160 -0.9854 -0.8130 0.0834 41180TIP3 H280115 2.177 2.110 3.207 1.3903 -1.2917 0.8762 41181TIP3 OH280116 1.343 11.624 3.443 0.2434 0.5758 -0.5222 41181TIP3 H180117 1.367 11.628 3.350 1.5488 1.6716 -0.1594 41181TIP3 H280118 1.341 11.530 3.463 0.9800 0.3569 -1.4102 41182TIP3 OH280119 3.705 9.226 1.898 -0.1749 -0.0968 0.3004 41182TIP3 H180120 3.744 9.256 1.817 0.1690 -0.5691 0.2874 41182TIP3 H280121 3.749 9.143 1.917 1.0653 0.8730 1.9175 41183TIP3 OH280122 6.238 9.947 12.741 -0.0244 0.0512 0.3402 41183TIP3 H180123 6.192 10.013 12.689 -2.2988 -2.3287 -0.8888 41183TIP3 H280124 6.198 9.951 12.828 -1.5161 -0.9404 -0.2770 41184TIP3 OH280125 2.233 8.842 2.754 0.8930 0.3621 -0.3391 41184TIP3 H180126 2.275 8.870 2.836 1.3805 2.1797 -1.1625 41184TIP3 H280127 2.287 8.768 2.724 2.2321 1.2811 -0.2780 41185TIP3 OH280128 2.993 3.049 4.459 -0.0465 0.7589 -0.1626 41185TIP3 H180129 3.088 3.036 4.461 0.2247 2.2638 -1.2381 41185TIP3 H280130 2.961 2.983 4.397 0.6272 1.6611 -1.5477 41186TIP3 OH280131 1.553 11.103 4.470 1.2960 0.4173 0.0259 41186TIP3 H180132 1.519 11.178 4.421 -1.1802 -0.8024 -0.2822 41186TIP3 H280133 1.622 11.140 4.525 0.2153 2.9182 -0.1554 41187TIP3 OH280134 4.723 10.474 0.063 -0.6010 0.5659 0.3535 41187TIP3 H180135 4.677 10.448 0.143 1.4600 -0.3945 1.2882 41187TIP3 H280136 4.788 10.538 0.091 -1.2713 1.8844 -0.9390 41188TIP3 OH280137 10.283 6.579 2.573 0.0400 0.4944 -0.1071 41188TIP3 H180138 10.212 6.521 2.544 0.8328 -0.2314 -0.6404 41188TIP3 H280139 10.313 6.540 2.655 0.7372 -0.0018 -0.5913 41189TIP3 OH280140 11.337 6.612 0.601 0.0109 -0.0925 -0.3697 41189TIP3 H180141 11.393 6.621 0.525 -0.9986 -2.2699 -1.4730 41189TIP3 H280142 11.270 6.679 0.591 0.9111 0.8402 -0.3709 41190TIP3 OH280143 5.951 5.665 1.604 -0.4327 -0.2717 -0.0492 41190TIP3 H180144 5.968 5.721 1.680 -1.7224 -1.4599 1.1967 41190TIP3 H280145 6.037 5.635 1.576 0.1408 0.9865 0.3015 41191TIP3 OH280146 6.969 6.886 4.672 0.5527 0.6798 -0.3074 41191TIP3 H180147 6.993 6.803 4.630 -1.2710 0.7294 -1.5550 41191TIP3 H280148 7.052 6.924 4.699 1.6089 -0.5350 -1.6650 41192TIP3 OH280149 0.134 9.860 3.515 0.4832 -0.2612 0.2054 41192TIP3 H180150 0.123 9.944 3.560 3.5586 -0.0553 0.8179 41192TIP3 H280151 0.102 9.795 3.578 1.4401 0.2640 1.2703 41193TIP3 OH280152 3.922 11.026 3.588 -0.1107 0.0215 -0.0843 41193TIP3 H180153 3.901 10.965 3.659 -1.2869 -0.4705 -0.8347 41193TIP3 H280154 4.011 11.055 3.608 -0.1149 -0.7266 1.1509 41194TIP3 OH280155 5.573 5.309 2.016 0.4872 -0.1700 -0.3863 41194TIP3 H180156 5.649 5.252 2.009 -0.3692 -1.2057 -1.7430 41194TIP3 H280157 5.546 5.325 1.925 -0.0428 1.3690 0.0176 41195TIP3 OH280158 6.696 6.103 2.009 0.1009 0.5553 -0.1131 41195TIP3 H180159 6.764 6.142 2.064 2.0011 -0.0178 -1.9250 41195TIP3 H280160 6.671 6.023 2.055 0.4240 0.9237 0.7260 41196TIP3 OH280161 6.133 2.044 3.939 -0.0529 0.3367 -0.3238 41196TIP3 H180162 6.114 2.138 3.935 -1.5428 0.0674 -0.3549 41196TIP3 H280163 6.199 2.030 3.871 1.0573 1.5356 0.4797 41197TIP3 OH280164 0.866 7.013 1.805 0.5098 0.3813 -0.3955 41197TIP3 H180165 0.831 6.987 1.719 1.0930 0.4388 -0.6503 41197TIP3 H280166 0.933 6.948 1.825 0.8426 0.7529 -0.2907 41198TIP3 OH280167 1.898 8.824 10.452 -0.2917 0.2435 -0.1087 41198TIP3 H180168 1.912 8.901 10.507 -0.9100 0.5795 -0.4086 41198TIP3 H280169 1.961 8.833 10.381 -0.0252 0.2133 0.1234 41199TIP3 OH280170 10.491 6.930 4.029 -0.3190 -0.3440 0.2902 41199TIP3 H180171 10.583 6.917 4.007 -0.4209 -0.2917 -0.1829 41199TIP3 H280172 10.445 6.862 3.980 -0.7533 1.0460 -1.3612 41200TIP3 OH280173 4.245 10.436 10.497 0.5023 -0.0038 0.3418 41200TIP3 H180174 4.338 10.418 10.478 -0.3459 -1.6347 -2.8631 41200TIP3 H280175 4.206 10.349 10.504 -0.6206 0.6140 3.3878 41201TIP3 OH280176 0.069 1.045 12.380 -0.5120 0.0654 0.1604 41201TIP3 H180177 0.056 0.959 12.420 2.7461 -1.5058 -1.7692 41201TIP3 H280178 0.012 1.044 12.303 -0.0971 -0.6129 -0.1440 41202TIP3 OH280179 4.051 8.711 4.072 0.3213 -0.0421 0.0065 41202TIP3 H180180 4.101 8.630 4.071 2.1567 1.0278 0.5400 41202TIP3 H280181 4.000 8.709 3.990 -1.4627 -2.7115 1.0549 41203TIP3 OH280182 2.498 8.971 10.564 -0.0433 0.3568 -0.0089 41203TIP3 H180183 2.540 8.910 10.504 -0.6584 0.2442 -0.3396 41203TIP3 H280184 2.558 9.045 10.570 0.8818 -0.4252 0.6792 41204TIP3 OH280185 3.019 7.371 0.630 -0.0789 0.5844 0.3391 41204TIP3 H180186 2.977 7.285 0.638 1.3340 -0.1435 0.1700 41204TIP3 H280187 2.987 7.406 0.547 -0.2682 -0.0023 0.1621 41205TIP3 OH280188 1.195 1.570 13.437 -0.1023 -0.1630 -0.3600 41205TIP3 H180189 1.186 1.665 13.446 2.9594 0.2309 -0.2629 41205TIP3 H280190 1.221 1.556 13.346 -2.2871 -1.1578 -0.8906 41206TIP3 OH280191 11.266 9.375 0.789 0.3214 -0.5284 0.1839 41206TIP3 H180192 11.237 9.465 0.774 0.9754 -0.2642 0.4548 41206TIP3 H280193 11.270 9.367 0.884 1.7073 -0.3474 0.1628 41207TIP3 OH280194 0.572 8.268 4.109 -0.1324 0.4305 0.1404 41207TIP3 H180195 0.504 8.322 4.149 -0.1963 1.8771 -1.7882 41207TIP3 H280196 0.653 8.296 4.150 -0.5935 -1.2423 2.3924 41208TIP3 OH280197 4.627 0.616 12.055 0.0048 -0.2194 -0.0802 41208TIP3 H180198 4.631 0.711 12.064 0.8260 -0.1290 -1.1754 41208TIP3 H280199 4.536 0.598 12.033 -0.2840 0.2482 0.6903 41209TIP3 OH280200 7.699 0.200 4.241 0.1159 0.3856 0.0605 41209TIP3 H180201 7.711 0.105 4.238 -1.6269 0.1425 -1.7043 41209TIP3 H280202 7.748 0.234 4.166 -0.4176 0.6923 -0.1619 41210TIP3 OH280203 3.863 8.036 5.220 -0.4741 -0.1417 0.6809 41210TIP3 H180204 3.937 8.096 5.211 -0.5963 -0.0867 0.0186 41210TIP3 H280205 3.900 7.950 5.200 -1.2136 0.2247 -2.8921 41211TIP3 OH280206 5.397 7.066 2.006 0.2749 0.2253 0.1547 41211TIP3 H180207 5.413 7.111 1.923 -1.0694 -1.0706 -0.8591 41211TIP3 H280208 5.418 7.131 2.073 -0.9587 2.1449 -1.2318 41212TIP3 OH280209 11.348 2.513 0.772 -0.2138 0.0286 -0.1660 41212TIP3 H180210 11.315 2.487 0.858 -0.4744 -0.1961 -0.3329 41212TIP3 H280211 11.392 2.435 0.740 -1.1065 -0.2578 -0.7247 41213TIP3 OH280212 4.887 10.261 2.941 -0.2203 -0.5226 -0.2198 41213TIP3 H180213 4.898 10.285 2.849 -1.0226 -0.5961 -0.3473 41213TIP3 H280214 4.831 10.330 2.976 2.6416 1.3257 1.0588 41214TIP3 OH280215 10.924 5.821 2.704 -0.2502 -0.1999 -0.3244 41214TIP3 H180216 10.947 5.910 2.677 -0.4097 0.4775 1.6486 41214TIP3 H280217 10.927 5.823 2.799 -2.9758 -1.5576 -0.1224 41215TIP3 OH280218 5.494 8.338 3.093 -0.3409 -0.2128 0.6166 41215TIP3 H180219 5.484 8.244 3.104 1.7495 -0.5029 0.5144 41215TIP3 H280220 5.580 8.358 3.131 -0.2090 1.4497 -0.4219 41216TIP3 OH280221 2.702 9.013 13.352 -0.3666 -0.5180 0.2720 41216TIP3 H180222 2.759 8.941 13.380 -0.2810 -1.1626 -1.4106 41216TIP3 H280223 2.622 9.002 13.405 1.0023 0.4362 2.6978 41217TIP3 OH280224 2.265 9.244 0.821 -0.2224 0.2446 -0.2369 41217TIP3 H180225 2.311 9.162 0.802 -0.7678 -0.1587 0.1547 41217TIP3 H280226 2.172 9.222 0.810 -0.3223 1.1363 -1.3803 41218TIP3 OH280227 10.649 7.811 12.655 -0.0461 -0.5702 0.2943 41218TIP3 H180228 10.706 7.883 12.683 -0.7037 -0.5516 1.6858 41218TIP3 H280229 10.561 7.847 12.663 -0.3166 -0.9257 -0.8684 41219TIP3 OH280230 2.544 1.556 4.511 -0.1816 -0.7756 -0.5903 41219TIP3 H180231 2.555 1.520 4.598 1.5482 -0.8593 -0.7973 41219TIP3 H280232 2.493 1.636 4.524 0.4832 -0.5151 0.5803 41220TIP3 OH280233 5.911 6.144 4.271 -0.0457 -0.5270 0.0976 41220TIP3 H180234 5.884 6.053 4.267 -2.5600 0.1117 0.5256 41220TIP3 H280235 5.976 6.148 4.340 0.7803 -2.1110 -0.5421 41221TIP3 OH280236 3.552 11.360 3.900 -0.3047 0.6299 -0.3437 41221TIP3 H180237 3.466 11.355 3.941 1.0112 0.1494 2.6216 41221TIP3 H280238 3.593 11.438 3.938 1.5912 -0.7477 0.6295 41222TIP3 OH280239 2.242 0.114 4.157 0.4749 -0.5157 -0.3475 41222TIP3 H180240 2.160 0.148 4.122 0.2901 -1.0038 -0.3900 41222TIP3 H280241 2.257 0.032 4.109 0.6990 -0.7113 0.0486 41223TIP3 OH280242 1.047 10.422 1.549 0.4386 -0.9965 0.1438 41223TIP3 H180243 1.096 10.416 1.630 1.5881 -2.8752 -0.6337 41223TIP3 H280244 1.113 10.415 1.480 -0.3224 1.8778 -1.0598 41224TIP3 OH280245 4.282 8.969 3.309 0.2857 -0.0266 0.4959 41224TIP3 H180246 4.306 9.061 3.312 -0.6112 0.2236 0.3458 41224TIP3 H280247 4.188 8.969 3.290 0.5616 -0.9942 -1.0392 41225TIP3 OH280248 4.587 10.859 4.095 -0.5270 0.0433 -0.0659 41225TIP3 H180249 4.527 10.819 4.033 -0.0436 -0.4045 -0.2459 41225TIP3 H280250 4.665 10.879 4.044 0.0625 -0.7732 0.4900 41226TIP3 OH280251 0.667 3.910 12.046 0.3073 0.2650 -0.3102 41226TIP3 H180252 0.595 3.970 12.029 -0.7611 -0.6170 0.9734 41226TIP3 H280253 0.677 3.861 11.964 0.4173 1.3765 -0.9709 41227TIP3 OH280254 10.831 0.516 4.116 0.0336 0.1177 0.1167 41227TIP3 H180255 10.876 0.586 4.070 -0.5242 1.6312 1.7486 41227TIP3 H280256 10.902 0.462 4.152 0.4612 -0.5055 -1.5756 41228TIP3 OH280257 2.818 6.261 9.424 -1.1843 0.1663 -0.7284 41228TIP3 H180258 2.752 6.252 9.356 -0.7514 1.1144 -1.2822 41228TIP3 H280259 2.768 6.256 9.506 -1.7440 -0.6564 -1.1040 41229TIP3 OH280260 5.701 4.768 10.514 -0.0104 -0.0216 -0.1515 41229TIP3 H180261 5.736 4.839 10.460 1.0702 -0.5601 -0.1898 41229TIP3 H280262 5.707 4.690 10.458 -3.1992 0.1540 -0.9125 41230TIP3 OH280263 8.804 10.108 13.310 0.0778 0.1416 -0.1470 41230TIP3 H180264 8.828 10.020 13.339 1.1970 0.1987 -0.8001 41230TIP3 H280265 8.875 10.133 13.250 0.9501 2.3480 1.6663 41231TIP3 OH280266 6.874 4.092 2.985 -0.0732 -0.3180 -0.2292 41231TIP3 H180267 6.782 4.067 2.979 0.1368 -1.2284 0.2136 41231TIP3 H280268 6.872 4.186 3.003 -0.9367 -0.4795 0.5763 41232TIP3 OH280269 6.367 9.022 3.064 0.5331 0.0027 0.2903 41232TIP3 H180270 6.288 9.012 3.117 1.4296 1.3310 1.9506 41232TIP3 H280271 6.344 9.090 3.000 -0.0485 -0.5166 -0.0696 41233TIP3 OH280272 7.247 10.875 12.767 0.6546 0.3776 -0.2117 41233TIP3 H180273 7.328 10.882 12.817 1.1998 0.7577 -1.1225 41233TIP3 H280274 7.273 10.893 12.676 -0.0503 -1.6508 -0.8740 41234TIP3 OH280275 10.451 8.027 3.650 0.7715 -0.5355 0.4198 41234TIP3 H180276 10.442 7.958 3.584 1.2607 -1.7579 1.5786 41234TIP3 H280277 10.544 8.049 3.649 0.6267 0.0817 0.0955 41235TIP3 OH280278 1.964 9.707 3.067 -0.7065 0.3503 0.0438 41235TIP3 H180279 1.991 9.667 2.984 1.3781 0.8401 0.4240 41235TIP3 H280280 1.899 9.773 3.042 -1.7013 -0.9485 -0.9295 41236TIP3 OH280281 4.177 6.789 0.495 -0.0752 0.4539 0.3394 41236TIP3 H180282 4.247 6.768 0.434 -0.4138 -0.8508 0.3773 41236TIP3 H280283 4.217 6.785 0.582 -0.4025 -1.3698 0.4425 41237TIP3 OH280284 1.851 7.717 3.457 0.1174 0.1189 0.3588 41237TIP3 H180285 1.880 7.744 3.545 1.9819 -1.0487 0.1771 41237TIP3 H280286 1.779 7.776 3.436 -0.1421 0.6696 2.5223 41238TIP3 OH280287 3.683 8.580 4.648 -0.0416 -0.4610 0.1868 41238TIP3 H180288 3.622 8.507 4.642 -1.6173 0.7555 0.7472 41238TIP3 H280289 3.769 8.539 4.652 -0.4484 -2.1847 -3.9717 41239TIP3 OH280290 0.367 6.974 13.458 0.9507 -0.4625 0.1661 41239TIP3 H180291 0.339 7.051 13.508 2.6086 -1.2591 2.4859 41239TIP3 H280292 0.456 6.994 13.430 2.0871 -2.0519 2.2723 41240TIP3 OH280293 4.906 3.767 0.609 0.6951 0.3133 0.0833 41240TIP3 H180294 4.866 3.735 0.528 -3.3009 -0.0602 1.9471 41240TIP3 H280295 4.931 3.857 0.589 0.4079 0.0304 -1.7487 41241TIP3 OH280296 3.923 0.514 2.851 0.9766 0.4407 -0.0170 41241TIP3 H180297 3.929 0.479 2.940 -0.6846 0.8617 0.2787 41241TIP3 H280298 3.907 0.437 2.796 3.4861 -0.0425 -0.2146 41242TIP3 OH280299 11.500 10.291 3.168 0.2691 -0.4141 -0.2580 41242TIP3 H180300 11.477 10.209 3.211 0.3121 0.4980 1.5797 41242TIP3 H280301 11.416 10.332 3.148 0.2281 0.0645 0.8119 41243TIP3 OH280302 9.275 9.576 4.541 -0.2466 0.5042 -0.6356 41243TIP3 H180303 9.351 9.634 4.549 0.3644 -0.5093 2.0138 41243TIP3 H280304 9.312 9.488 4.545 -1.4441 -0.0234 -0.8066 41244TIP3 OH280305 7.866 5.785 1.177 -0.1483 0.0223 0.1192 41244TIP3 H180306 7.925 5.729 1.126 0.0560 1.2932 -1.1039 41244TIP3 H280307 7.883 5.760 1.268 0.1149 -1.7065 -0.3547 41245TIP3 OH280308 6.647 9.996 1.448 0.2018 0.0327 -0.0435 41245TIP3 H180309 6.553 9.985 1.434 -0.0437 0.4443 1.2031 41245TIP3 H280310 6.673 9.916 1.495 0.1948 0.5391 0.8372 41246TIP3 OH280311 7.952 8.824 1.618 -0.5111 0.2296 -0.2931 41246TIP3 H180312 7.960 8.736 1.581 0.3251 -0.3789 1.2754 41246TIP3 H280313 7.877 8.862 1.572 -0.4235 -1.0195 -1.5313 41247TIP3 OH280314 10.487 8.226 4.113 0.0290 0.1380 0.4317 41247TIP3 H180315 10.559 8.284 4.090 -0.5427 0.1350 -1.5667 41247TIP3 H280316 10.417 8.285 4.142 0.7378 0.1459 2.2559 41248TIP3 OH280317 10.050 10.868 3.741 0.8756 0.1920 -0.8684 41248TIP3 H180318 10.031 10.775 3.752 0.9501 0.0458 -1.8969 41248TIP3 H280319 10.057 10.902 3.831 0.4772 -0.7092 -0.4854 41249TIP3 OH280320 3.597 11.427 4.921 0.1814 -0.7209 -0.7185 41249TIP3 H180321 3.598 11.404 5.014 0.3682 -0.7342 -0.7221 41249TIP3 H280322 3.682 11.396 4.889 0.4147 -0.0725 -0.7363 41250TIP3 OH280323 7.846 10.090 9.984 -0.1060 -1.2913 -0.8931 41250TIP3 H180324 7.925 10.036 9.971 0.7180 -0.1315 -0.8358 41250TIP3 H280325 7.878 10.169 10.027 -1.0884 -0.1938 -2.1082 41251TIP3 OH280326 9.007 6.310 12.629 -0.0865 -0.0329 0.5986 41251TIP3 H180327 8.919 6.276 12.644 0.2197 -1.0337 0.2590 41251TIP3 H280328 9.037 6.338 12.716 -0.4081 -0.5441 0.8817 41252TIP3 OH280329 7.589 5.680 2.931 -0.0755 0.1798 0.4530 41252TIP3 H180330 7.496 5.657 2.937 -1.1887 2.8510 -2.9394 41252TIP3 H280331 7.615 5.698 3.021 -2.6501 -1.2964 1.5992 41253TIP3 OH280332 1.134 6.710 2.378 0.5890 0.5206 0.5270 41253TIP3 H180333 1.216 6.729 2.332 0.1137 -1.0199 -1.0944 41253TIP3 H280334 1.081 6.789 2.365 1.7652 1.5235 1.5799 41254TIP3 OH280335 6.226 0.095 0.783 -0.4704 0.2091 -0.3873 41254TIP3 H180336 6.172 0.043 0.723 0.5288 -0.1991 -0.9508 41254TIP3 H280337 6.167 0.116 0.856 -1.5300 0.2019 -1.2181 41255TIP3 OH280338 5.161 8.894 0.973 -0.1877 -0.4060 -0.2660 41255TIP3 H180339 5.136 8.983 0.948 -0.0163 -0.3805 -0.3446 41255TIP3 H280340 5.256 8.892 0.965 -0.0463 -0.1602 1.1558 41256TIP3 OH280341 7.242 7.858 3.855 -0.2295 -0.1833 -0.0775 41256TIP3 H180342 7.224 7.832 3.764 -2.9216 0.9543 0.0198 41256TIP3 H280343 7.242 7.776 3.904 -0.3958 -0.6714 -0.8651 41257TIP3 OH280344 9.372 6.943 11.990 -0.4898 -0.3238 0.0251 41257TIP3 H180345 9.283 6.949 11.954 -1.1621 -2.2814 1.2296 41257TIP3 H280346 9.390 6.849 11.993 0.9346 -0.0413 1.4461 41258TIP3 OH280347 3.083 11.523 2.923 -0.3125 -0.2429 0.2741 41258TIP3 H180348 3.022 11.596 2.925 -1.0279 -0.7841 -0.6923 41258TIP3 H280349 3.029 11.447 2.900 0.3580 -1.1399 1.5058 41259TIP3 OH280350 9.331 3.318 1.924 0.3840 0.6120 0.0937 41259TIP3 H180351 9.297 3.237 1.885 1.1559 0.5332 -0.4272 41259TIP3 H280352 9.385 3.288 1.997 0.9375 0.6359 -0.3024 41260TIP3 OH280353 3.947 0.787 4.257 0.2233 0.7318 0.0656 41260TIP3 H180354 3.929 0.719 4.192 1.3651 -0.1584 0.6416 41260TIP3 H280355 3.946 0.742 4.341 -0.3599 1.6986 0.5995 41261TIP3 OH280356 2.133 11.411 3.028 0.8210 0.5622 -0.7721 41261TIP3 H180357 2.052 11.443 2.988 0.8793 2.3075 0.4259 41261TIP3 H280358 2.199 11.476 3.004 1.3317 0.4531 0.2989 41262TIP3 OH280359 0.015 0.324 13.129 -0.0568 -0.0431 0.7100 41262TIP3 H180360 0.065 0.243 13.141 -0.2102 -0.7260 -2.5107 41262TIP3 H280361 -0.077 0.295 13.130 -0.3064 0.6293 2.5673 41263TIP3 OH280362 4.633 8.396 9.297 -0.2086 -0.1285 -0.3040 41263TIP3 H180363 4.634 8.436 9.384 -0.6787 -2.0228 0.6233 41263TIP3 H280364 4.639 8.302 9.314 -3.0713 -0.7639 -2.1578 41264TIP3 OH280365 9.479 1.846 3.009 0.0733 0.2587 0.3045 41264TIP3 H180366 9.516 1.770 3.053 -0.4434 -0.5536 -0.6477 41264TIP3 H280367 9.387 1.824 2.995 -0.3161 1.4323 0.8249 41265TIP3 OH280368 7.114 8.491 4.343 -0.5801 -0.3841 0.3433 41265TIP3 H180369 7.078 8.403 4.355 -0.7644 -0.5294 -1.0932 41265TIP3 H280370 7.037 8.548 4.336 -0.5228 -0.4114 -0.7190 41266TIP3 OH280371 1.095 7.915 3.140 0.3352 -0.0590 0.1350 41266TIP3 H180372 1.077 7.823 3.163 -1.3466 0.4137 0.9461 41266TIP3 H280373 1.087 7.961 3.223 0.6663 0.8944 -0.3564 41267TIP3 OH280374 7.079 11.089 1.685 0.1419 -0.9127 -0.3222 41267TIP3 H180375 6.998 11.073 1.636 0.3207 -1.1293 -0.5507 41267TIP3 H280376 7.054 11.153 1.751 -0.4912 -1.7825 0.3189 41268TIP3 OH280377 4.770 7.190 3.475 -0.2622 0.2266 -0.3002 41268TIP3 H180378 4.750 7.132 3.402 0.2307 1.4379 -1.4518 41268TIP3 H280379 4.861 7.171 3.498 -0.8807 -1.2686 1.1115 41269TIP3 OH280380 5.119 0.217 1.411 -0.5474 0.5035 0.9148 41269TIP3 H180381 5.082 0.283 1.352 -0.1961 0.6731 0.8843 41269TIP3 H280382 5.206 0.199 1.375 -1.2385 -1.1914 -0.0521 41270TIP3 OH280383 7.136 4.511 4.851 -0.5394 0.6548 -0.4218 41270TIP3 H180384 7.049 4.550 4.861 -0.8211 0.0876 -0.6026 41270TIP3 H280385 7.171 4.506 4.940 -1.0458 0.1001 -0.2444 41271TIP3 OH280386 6.757 5.885 2.776 -0.6598 -0.6736 -0.2752 41271TIP3 H180387 6.730 5.832 2.701 0.6775 0.9116 -1.9625 41271TIP3 H280388 6.781 5.969 2.738 0.6275 -0.0020 1.8713 41272TIP3 OH280389 4.687 6.894 10.801 0.8845 0.7890 0.7261 41272TIP3 H180390 4.741 6.816 10.813 1.2303 1.1706 1.7843 41272TIP3 H280391 4.674 6.900 10.706 0.4865 -0.7852 0.6528 41273TIP3 OH280392 3.044 2.798 10.846 0.7057 -0.4657 -1.1208 41273TIP3 H180393 3.054 2.803 10.751 -2.4087 -1.9292 -1.6434 41273TIP3 H280394 2.963 2.749 10.860 1.5023 -1.1201 2.3360 41274TIP3 OH280395 7.511 11.631 2.475 -0.5171 0.7647 -0.6705 41274TIP3 H180396 7.547 11.589 2.553 -0.0115 0.9838 -0.7845 41274TIP3 H280397 7.448 11.567 2.441 -1.9528 1.3252 0.7953 41275TIP3 OH280398 6.793 3.849 3.677 0.4350 0.7546 0.5383 41275TIP3 H180399 6.814 3.903 3.601 0.6829 0.9264 0.7304 41275TIP3 H280400 6.832 3.764 3.658 -2.0393 -0.1837 -0.9247 41276TIP3 OH280401 4.613 6.554 4.186 0.5797 -0.0035 0.2005 41276TIP3 H180402 4.548 6.608 4.231 0.7573 1.2258 -0.9716 41276TIP3 H280403 4.562 6.481 4.149 -0.0735 0.6988 -0.3063 41277TIP3 OH280404 3.778 9.817 10.993 0.1571 -0.0500 0.5363 41277TIP3 H180405 3.717 9.849 10.927 0.6445 -1.7320 -0.8209 41277TIP3 H280406 3.856 9.872 10.983 -0.9334 1.8901 2.0600 41278TIP3 OH280407 5.157 8.040 5.468 -0.0626 0.0964 0.4875 41278TIP3 H180408 5.242 8.080 5.451 -0.7248 1.3028 -0.1122 41278TIP3 H280409 5.177 7.948 5.485 1.2625 0.1216 -0.7278 41279TIP3 OH280410 5.028 9.760 10.865 -0.4701 0.1937 -0.4011 41279TIP3 H180411 5.060 9.765 10.955 1.4318 1.6380 -1.0809 41279TIP3 H280412 5.022 9.666 10.846 0.9650 -0.1380 0.6356 41280TIP3 OH280413 1.685 10.260 12.248 -0.1905 0.8881 0.3599 41280TIP3 H180414 1.668 10.198 12.319 -1.1274 -0.5780 -1.0637 41280TIP3 H280415 1.768 10.301 12.271 3.0098 -4.1167 -0.6421 41281TIP3 OH280416 5.291 10.871 12.103 -0.4330 0.0408 0.2103 41281TIP3 H180417 5.267 10.949 12.053 1.7193 -0.3399 -1.5476 41281TIP3 H280418 5.331 10.906 12.183 -0.8989 0.6918 0.1719 41282TIP3 OH280419 0.270 10.258 2.528 0.9320 0.1666 -0.2302 41282TIP3 H180420 0.185 10.219 2.511 0.7975 -0.2775 1.3071 41282TIP3 H280421 0.294 10.301 2.446 -0.4468 -0.2878 -0.8944 41283TIP3 OH280422 9.401 5.423 9.504 -0.2320 0.4946 0.0224 41283TIP3 H180423 9.362 5.505 9.472 -0.5615 -0.3699 -1.9935 41283TIP3 H280424 9.357 5.406 9.588 -0.7087 1.9808 0.0939 41284TIP3 OH280425 4.612 0.776 13.403 -0.1566 0.2572 0.0358 41284TIP3 H180426 4.613 0.766 13.308 -2.9150 -0.5204 0.0046 41284TIP3 H280427 4.656 0.698 13.436 -2.1270 -1.1932 -0.6013 41285TIP3 OH280428 2.039 6.863 3.459 -0.1168 -0.6586 0.4530 41285TIP3 H180429 2.000 6.782 3.490 1.2176 -1.6069 -0.2520 41285TIP3 H280430 2.131 6.858 3.486 0.1387 0.3101 -0.1706 41286TIP3 OH280431 9.111 8.016 13.529 0.0024 0.1847 -0.0173 41286TIP3 H180432 9.113 7.938 13.584 0.0497 1.0474 1.2197 41286TIP3 H280433 9.168 8.079 13.573 -1.6063 1.6228 0.1034 41287TIP3 OH280434 5.843 0.765 1.191 -0.4068 -0.2610 -0.1801 41287TIP3 H180435 5.903 0.828 1.151 0.6816 -0.8278 0.5268 41287TIP3 H280436 5.760 0.780 1.145 0.2477 0.5527 -1.1655 41288TIP3 OH280437 7.183 7.538 2.612 0.0154 -0.1359 -0.1281 41288TIP3 H180438 7.208 7.617 2.563 0.2213 0.3048 0.6660 41288TIP3 H280439 7.263 7.514 2.659 -0.2126 -0.4916 0.0744 41289TIP3 OH280440 4.581 4.372 5.052 -0.7467 0.0512 0.2618 41289TIP3 H180441 4.624 4.387 5.136 -1.4582 -1.9112 1.0278 41289TIP3 H280442 4.554 4.459 5.023 1.4372 1.0395 0.9669 41290TIP3 OH280443 1.975 7.141 4.615 0.2493 0.6799 -0.9382 41290TIP3 H180444 2.000 7.057 4.576 -1.3654 -0.1100 -0.3646 41290TIP3 H280445 2.015 7.141 4.702 -0.9904 -0.2076 -0.3426 41291TIP3 OH280446 2.669 8.105 0.429 0.4166 0.1088 -0.1577 41291TIP3 H180447 2.586 8.057 0.436 1.0027 -0.6999 1.8253 41291TIP3 H280448 2.644 8.192 0.398 -1.4806 0.5920 2.4521 41292TIP3 OH280449 6.629 10.361 3.784 0.6996 0.2973 -0.0182 41292TIP3 H180450 6.596 10.351 3.874 -1.4902 -2.3216 -0.9790 41292TIP3 H280451 6.710 10.311 3.783 0.7891 0.4227 0.5232 41293TIP3 OH280452 1.971 11.213 5.069 0.2444 0.4562 0.2964 41293TIP3 H180453 2.042 11.148 5.062 0.6228 0.8331 0.6011 41293TIP3 H280454 1.894 11.168 5.033 0.1432 -0.7018 1.8665 41294TIP3 OH280455 5.247 10.414 1.214 -0.4882 -0.1672 -0.4990 41294TIP3 H180456 5.274 10.480 1.150 -2.5406 -0.7354 -2.0376 41294TIP3 H280457 5.196 10.351 1.164 -0.7337 -1.5658 1.4116 41295TIP3 OH280458 3.712 7.382 10.866 0.2110 0.3308 -0.5140 41295TIP3 H180459 3.745 7.397 10.778 -0.8320 0.0800 -0.9690 41295TIP3 H280460 3.635 7.438 10.873 0.0631 0.0690 0.0974 41296TIP3 OH280461 9.267 10.483 12.411 -0.1206 -0.2015 -0.7090 41296TIP3 H180462 9.349 10.507 12.368 1.4109 -2.7077 0.6059 41296TIP3 H280463 9.278 10.511 12.501 -1.1806 0.3862 -0.7505 41297TIP3 OH280464 8.605 2.247 2.943 -0.8635 0.5101 0.2709 41297TIP3 H180465 8.599 2.277 3.034 1.1786 1.7402 0.0314 41297TIP3 H280466 8.694 2.268 2.916 -0.6173 -2.0936 -1.2551 41298TIP3 OH280467 4.970 8.420 4.073 0.2623 -0.1581 0.1309 41298TIP3 H180468 4.917 8.340 4.079 0.4245 -0.3233 -0.5428 41298TIP3 H280469 4.941 8.462 3.992 -1.2188 1.5017 1.4409 41299TIP3 OH280470 3.306 7.998 10.816 -0.2651 0.1140 0.4139 41299TIP3 H180471 3.355 8.015 10.736 -0.7859 0.4752 0.1683 41299TIP3 H280472 3.275 8.084 10.844 -0.3881 -0.0564 0.8083 41300TIP3 OH280473 7.953 2.694 1.374 -0.2104 -0.9961 -0.5900 41300TIP3 H180474 7.983 2.649 1.294 -0.8354 -0.6163 -1.0491 41300TIP3 H280475 7.889 2.757 1.342 0.1654 -0.2435 0.1297 41301TIP3 OH280476 7.692 5.917 3.577 -0.0660 0.0685 -0.1390 41301TIP3 H180477 7.707 5.828 3.546 0.5931 0.7683 -1.9522 41301TIP3 H280478 7.603 5.937 3.549 -0.0198 0.1682 -0.2134 41302TIP3 OH280479 3.028 5.075 3.788 0.3655 0.3165 -0.2270 41302TIP3 H180480 2.953 5.100 3.843 -0.3730 -0.2315 -0.9463 41302TIP3 H280481 3.097 5.054 3.849 -0.0475 0.9046 0.4617 41303TIP3 OH280482 11.026 8.431 12.325 -0.5462 -0.6402 0.2054 41303TIP3 H180483 11.069 8.352 12.292 -0.4640 -0.2430 -0.6666 41303TIP3 H280484 11.041 8.428 12.420 -1.1940 -2.0425 0.2825 41304TIP3 OH280485 3.202 2.820 0.924 -0.6555 -0.3938 0.3659 41304TIP3 H180486 3.272 2.863 0.973 -0.8896 -0.2006 0.5350 41304TIP3 H280487 3.146 2.891 0.895 -0.5638 -0.5165 -0.1118 41305TIP3 OH280488 9.777 7.687 0.844 0.6172 -0.3910 0.2421 41305TIP3 H180489 9.788 7.650 0.757 0.9013 1.6629 -0.6650 41305TIP3 H280490 9.828 7.630 0.901 1.2731 -1.2049 -1.1021 41306TIP3 OH280491 0.149 2.406 3.936 -0.2333 -0.5801 -0.5816 41306TIP3 H180492 0.122 2.385 4.025 1.0646 -0.7260 -0.2047 41306TIP3 H280493 0.098 2.346 3.881 0.3610 -1.8675 0.2039 41307TIP3 OH280494 2.357 6.198 12.554 -0.0355 -0.1810 0.0123 41307TIP3 H180495 2.385 6.137 12.486 0.4820 -0.1918 0.2337 41307TIP3 H280496 2.437 6.221 12.601 -0.5001 -0.8133 1.1560 41308TIP3 OH280497 3.949 10.863 2.461 -0.0195 -0.0854 -0.2854 41308TIP3 H180498 4.039 10.832 2.471 0.2865 0.6330 -0.7217 41308TIP3 H280499 3.938 10.928 2.530 -0.4320 -0.6465 0.1898 41309TIP3 OH280500 8.565 8.578 4.678 -0.6850 -0.2020 -0.0463 41309TIP3 H180501 8.502 8.637 4.638 -1.6823 -2.3706 -1.8720 41309TIP3 H280502 8.570 8.606 4.770 -1.9385 1.9341 -0.5799 41310TIP3 OH280503 0.658 9.473 11.083 0.2409 -0.2161 -0.1134 41310TIP3 H180504 0.721 9.544 11.072 0.5624 -0.8021 -2.4516 41310TIP3 H280505 0.668 9.446 11.174 1.8419 1.0903 0.1399 41311TIP3 OH280506 3.919 3.569 13.488 0.6325 0.4099 -0.4999 41311TIP3 H180507 3.924 3.665 13.477 1.8083 0.2971 -1.1276 41311TIP3 H280508 3.945 3.554 13.578 -2.3644 0.8515 0.5660 41312TIP3 OH280509 4.880 8.551 3.864 -0.3826 0.2278 0.2846 41312TIP3 H180510 4.928 8.634 3.862 -0.4155 0.2421 -0.3736 41312TIP3 H280511 4.909 8.505 3.785 0.8984 -1.1127 1.4734 41313TIP3 OH280512 1.606 5.158 2.896 0.3922 0.0167 0.5322 41313TIP3 H180513 1.528 5.138 2.947 -0.0478 2.8530 1.1122 41313TIP3 H280514 1.676 5.106 2.937 -0.6298 -0.3975 1.8086 41314TIP3 OH280515 4.419 0.529 2.361 -0.3248 0.0460 -0.5774 41314TIP3 H180516 4.427 0.618 2.396 0.2140 0.2946 -1.3061 41314TIP3 H280517 4.500 0.516 2.310 0.2421 -1.3524 0.5988 41315TIP3 OH280518 5.648 9.271 2.748 0.1158 0.2498 0.3605 41315TIP3 H180519 5.605 9.314 2.674 0.4182 0.5539 0.3579 41315TIP3 H280520 5.580 9.262 2.814 -0.1063 0.1615 0.1211 41316TIP3 OH280521 0.904 7.540 0.521 0.4019 0.3982 0.7752 41316TIP3 H180522 0.954 7.615 0.552 -0.8912 1.1888 0.9880 41316TIP3 H280523 0.873 7.566 0.434 1.9924 -0.8759 -0.2598 41317TIP3 OH280524 5.933 6.023 3.847 0.2897 -0.7351 0.5659 41317TIP3 H180525 5.877 5.946 3.837 -1.4699 0.4518 0.8877 41317TIP3 H280526 6.012 6.002 3.797 -2.0400 -0.8567 -3.4387 41318TIP3 OH280527 11.109 11.192 11.849 -0.1536 0.2742 0.0850 41318TIP3 H180528 11.096 11.155 11.936 -0.9197 -1.3631 -0.6785 41318TIP3 H280529 11.193 11.156 11.821 -0.9793 -1.1351 -0.7269 41319TIP3 OH280530 3.492 6.951 3.321 -0.3528 0.4311 0.3814 41319TIP3 H180531 3.553 7.021 3.344 -1.7971 1.0620 2.6764 41319TIP3 H280532 3.412 6.996 3.293 -1.1030 -0.2530 1.3257 41320TIP3 OH280533 4.828 6.739 4.437 -0.3144 0.2635 -0.2211 41320TIP3 H180534 4.760 6.801 4.410 -0.3794 1.5567 2.5604 41320TIP3 H280535 4.790 6.693 4.512 0.9740 -0.8451 -0.2075 41321TIP3 OH280536 9.321 5.420 3.094 -0.3966 -0.1554 0.2951 41321TIP3 H180537 9.362 5.355 3.151 1.3867 0.4994 -0.1744 41321TIP3 H280538 9.279 5.482 3.154 1.1004 0.2973 0.9278 41322TIP3 OH280539 0.614 0.837 4.133 -0.2364 -0.0188 -0.5474 41322TIP3 H180540 0.620 0.889 4.213 1.1928 -0.1708 -0.5299 41322TIP3 H280541 0.522 0.813 4.126 -1.0290 2.8122 -0.7639 41323TIP3 OH280542 9.494 7.969 13.105 0.5319 0.1862 -0.1753 41323TIP3 H180543 9.574 7.916 13.109 0.9414 0.8295 0.6769 41323TIP3 H280544 9.495 8.019 13.187 1.3193 3.1354 -1.8282 41324TIP3 OH280545 9.312 4.624 3.477 -0.3672 -0.6192 -0.3754 41324TIP3 H180546 9.355 4.634 3.392 -0.7151 0.3444 -0.4455 41324TIP3 H280547 9.227 4.587 3.456 -0.5611 -0.1234 -0.4819 41325TIP3 OH280548 1.022 10.098 10.003 -0.4818 0.0121 0.0831 41325TIP3 H180549 1.057 10.171 10.053 -1.1387 -0.6758 1.6387 41325TIP3 H280550 1.098 10.040 9.988 0.0893 1.0729 -1.3751 41326TIP3 OH280551 5.130 7.725 2.926 0.0121 0.4343 0.2129 41326TIP3 H180552 5.038 7.732 2.951 0.7629 1.9522 2.9922 41326TIP3 H280553 5.143 7.793 2.861 -0.4573 1.5305 1.2271 41327TIP3 OH280554 1.928 9.955 2.449 -0.0620 -0.4292 0.0289 41327TIP3 H180555 1.939 9.985 2.359 0.2979 -0.9776 -0.1154 41327TIP3 H280556 1.868 9.880 2.443 -1.9634 0.9715 0.5256 41328TIP3 OH280557 10.498 6.829 10.209 -0.1851 -0.1558 -0.1422 41328TIP3 H180558 10.542 6.820 10.125 0.9756 -2.9617 0.6620 41328TIP3 H280559 10.556 6.885 10.261 -0.5760 1.0177 -0.9067 41329TIP3 OH280560 4.512 10.706 10.555 -0.8273 -0.3280 -0.0170 41329TIP3 H180561 4.450 10.663 10.495 -1.1295 -0.0031 0.0598 41329TIP3 H280562 4.480 10.796 10.562 0.1997 0.1131 -0.7258 41330TIP3 OH280563 3.903 1.583 13.540 -0.0859 1.0042 0.0986 41330TIP3 H180564 3.928 1.548 13.625 -1.2257 -1.5984 -0.5379 41330TIP3 H280565 3.959 1.537 13.477 -1.3310 0.6026 -0.7587 41331TIP3 OH280566 2.867 6.026 12.186 -0.4856 -0.5835 0.3955 41331TIP3 H180567 2.803 5.955 12.176 0.1126 -0.9604 -1.0008 41331TIP3 H280568 2.928 6.012 12.114 0.7417 0.2168 1.2608 41332TIP3 OH280569 0.996 8.666 4.363 -0.3043 -0.2362 0.2520 41332TIP3 H180570 0.957 8.579 4.362 -3.6504 1.1115 0.0403 41332TIP3 H280571 0.996 8.693 4.271 0.6524 0.0459 0.3201 41333TIP3 OH280572 5.247 1.394 4.060 0.0566 0.0966 -0.4487 41333TIP3 H180573 5.258 1.427 3.971 -0.5020 0.7128 -0.2995 41333TIP3 H280574 5.336 1.391 4.095 0.2967 -0.3405 -1.0898 41334TIP3 OH280575 1.993 9.172 0.302 0.1330 0.0931 -0.0786 41334TIP3 H180576 1.951 9.228 0.236 -1.0755 -1.5339 -0.7435 41334TIP3 H280577 1.921 9.143 0.358 0.8067 -0.4587 0.5105 41335TIP3 OH280578 0.819 4.792 4.373 -0.3914 0.5984 -0.1833 41335TIP3 H180579 0.731 4.820 4.398 -1.0131 -1.5341 0.2483 41335TIP3 H280580 0.847 4.735 4.445 0.7763 0.1680 -0.9524 41336TIP3 OH280581 5.067 6.917 1.954 -0.0991 0.0065 0.8674 41336TIP3 H180582 5.035 7.005 1.973 0.9102 0.8222 -0.9839 41336TIP3 H280583 4.989 6.866 1.933 -0.4838 1.0972 -0.3961 41337TIP3 OH280584 2.979 9.666 12.721 0.3718 -0.3419 0.0071 41337TIP3 H180585 3.061 9.639 12.762 0.0470 0.5841 1.3619 41337TIP3 H280586 2.923 9.690 12.795 -0.9008 -0.3529 -0.9251 41338TIP3 OH280587 1.886 5.481 1.723 0.3787 -0.1117 -0.2455 41338TIP3 H180588 1.891 5.539 1.799 -2.3386 3.4273 -2.4615 41338TIP3 H280589 1.957 5.510 1.665 1.7083 -2.0376 0.2736 41339TIP3 OH280590 10.625 10.806 13.001 -0.1293 0.0874 -0.4476 41339TIP3 H180591 10.556 10.774 12.944 1.4014 -0.9034 -1.8431 41339TIP3 H280592 10.673 10.869 12.948 0.2546 0.5042 0.3727 41340TIP3 OH280593 4.491 5.642 3.493 0.4664 -0.1507 0.2409 41340TIP3 H180594 4.437 5.626 3.570 1.5971 0.7574 1.2558 41340TIP3 H280595 4.456 5.724 3.456 -0.1662 -0.6587 -0.3297 41341TIP3 OH280596 3.077 8.895 11.676 0.6035 0.0106 -0.0578 41341TIP3 H180597 2.999 8.944 11.652 0.4113 -0.2497 0.0267 41341TIP3 H280598 3.047 8.835 11.745 0.7941 -0.3334 -0.2692 41342TIP3 OH280599 2.680 0.293 5.575 0.3183 0.4544 0.3003 41342TIP3 H180600 2.595 0.257 5.600 0.3975 -0.4946 -0.7731 41342TIP3 H280601 2.744 0.237 5.619 0.4143 0.3727 0.0554 41343TIP3 OH280602 4.872 1.549 2.555 -0.2141 -0.5345 0.4107 41343TIP3 H180603 4.884 1.628 2.502 -1.6465 -0.2937 0.3918 41343TIP3 H280604 4.886 1.477 2.494 -1.4238 -0.2647 -0.2297 41344TIP3 OH280605 3.474 11.091 2.347 -0.1537 0.1955 0.5859 41344TIP3 H180606 3.483 11.186 2.355 0.5138 0.1041 1.0151 41344TIP3 H280607 3.492 11.072 2.255 -2.7843 0.7320 -0.1089 41345TIP3 OH280608 1.484 10.083 4.178 -0.6093 -0.2170 0.2577 41345TIP3 H180609 1.409 10.143 4.181 -0.0460 0.4670 1.1097 41345TIP3 H280610 1.509 10.082 4.086 -1.1382 0.2152 0.0954 41346TIP3 OH280611 1.858 5.261 2.314 -0.2134 -0.1690 0.1810 41346TIP3 H180612 1.768 5.291 2.325 -0.3592 -0.1653 -0.9850 41346TIP3 H280613 1.889 5.248 2.404 -0.3187 2.8459 0.7412 41347TIP3 OH280614 11.237 5.604 0.371 0.1610 -0.0118 0.6158 41347TIP3 H180615 11.213 5.675 0.430 0.8222 -0.9097 2.0291 41347TIP3 H280616 11.195 5.626 0.288 -0.3273 1.5873 1.2549 41348TIP3 OH280617 5.020 9.742 3.724 0.1259 0.7285 -0.1555 41348TIP3 H180618 5.032 9.687 3.646 -2.5387 0.8043 -0.6948 41348TIP3 H280619 5.007 9.680 3.795 -1.4286 0.6138 -0.5114 41349TIP3 OH280620 10.988 1.237 12.810 -0.3490 0.7788 -0.9293 41349TIP3 H180621 11.079 1.263 12.799 0.0602 -0.2137 -0.0551 41349TIP3 H280622 10.961 1.277 12.892 0.0752 -0.9028 0.0721 41350TIP3 OH280623 9.541 11.655 11.834 0.4008 -0.2015 0.0059 41350TIP3 H180624 9.479 11.608 11.889 1.9282 -2.6595 -0.2193 41350TIP3 H280625 9.549 11.602 11.755 0.9944 1.3435 -1.0350 41351TIP3 OH280626 11.212 6.791 2.064 0.2108 0.1318 0.7871 41351TIP3 H180627 11.303 6.763 2.066 0.6748 1.4459 -0.0690 41351TIP3 H280628 11.189 6.806 2.156 1.5515 1.7794 0.9016 41352TIP3 OH280629 0.758 9.787 3.910 -0.3974 -0.3073 -0.2516 41352TIP3 H180630 0.698 9.861 3.904 0.8188 0.7648 0.3017 41352TIP3 H280631 0.845 9.827 3.908 0.2797 -1.6554 0.8311 41353TIP3 OH280632 10.345 8.732 2.117 -0.0683 -0.5642 -0.4043 41353TIP3 H180633 10.262 8.778 2.129 -0.4053 -1.2819 0.0429 41353TIP3 H280634 10.407 8.779 2.173 -0.9479 -2.0617 1.9422 41354TIP3 OH280635 9.641 11.597 4.071 -0.2053 0.2909 0.3053 41354TIP3 H180636 9.709 11.649 4.114 0.5961 -2.1280 2.1787 41354TIP3 H280637 9.689 11.530 4.023 -1.2013 1.2843 -2.2401 41355TIP3 OH280638 7.930 5.670 9.658 0.1541 0.1003 -0.3865 41355TIP3 H180639 7.874 5.747 9.649 0.4782 0.3846 -0.0415 41355TIP3 H280640 7.902 5.630 9.741 -1.2016 -1.1532 -1.3811 41356TIP3 OH280641 11.236 5.140 1.100 -0.1117 0.0282 -0.1587 41356TIP3 H180642 11.146 5.163 1.076 -0.1583 -0.3214 -0.3164 41356TIP3 H280643 11.258 5.066 1.044 0.3649 0.2721 -0.2964 41357TIP3 OH280644 0.957 1.653 1.530 0.4712 0.1707 0.2313 41357TIP3 H180645 0.900 1.601 1.587 -0.5524 1.4387 0.4082 41357TIP3 H280646 1.018 1.589 1.493 -0.3927 -1.0664 0.8585 41358TIP3 OH280647 4.647 7.791 5.257 -0.1787 0.5020 -0.0947 41358TIP3 H180648 4.740 7.771 5.270 -0.2296 0.4450 0.2008 41358TIP3 H280649 4.626 7.855 5.325 -0.4684 0.1607 0.1434 41359TIP3 OH280650 3.473 1.155 1.991 0.0307 -0.2483 0.0020 41359TIP3 H180651 3.521 1.230 1.957 -1.2455 0.0858 -1.1593 41359TIP3 H280652 3.424 1.189 2.065 1.5031 -0.5819 1.1671 41360TIP3 OH280653 7.845 8.768 11.323 0.2174 -0.3294 -0.5525 41360TIP3 H180654 7.862 8.676 11.341 0.4430 0.2752 2.9229 41360TIP3 H280655 7.753 8.780 11.347 -0.2823 0.1021 -2.4911 41361TIP3 OH280656 7.664 2.836 3.151 -0.1520 0.6512 -0.3058 41361TIP3 H180657 7.730 2.766 3.154 -0.5256 0.1786 -2.2393 41361TIP3 H280658 7.609 2.819 3.228 1.6851 0.8244 1.1395 41362TIP3 OH280659 2.304 5.952 9.380 -0.1588 0.5222 -0.4853 41362TIP3 H180660 2.266 5.865 9.368 1.8693 -0.3317 -1.0840 41362TIP3 H280661 2.273 5.980 9.467 -0.9295 -0.7262 -0.3334 41363TIP3 OH280662 6.122 10.335 3.469 0.1689 -0.4753 -0.6226 41363TIP3 H180663 6.092 10.289 3.547 -2.6351 0.3454 -1.1160 41363TIP3 H280664 6.047 10.389 3.443 1.4115 0.1113 -3.2539 41364TIP3 OH280665 3.591 1.245 4.516 -0.3901 -0.4352 0.3701 41364TIP3 H180666 3.546 1.325 4.545 -2.0361 -1.8622 2.0019 41364TIP3 H280667 3.652 1.226 4.587 -0.7472 -1.1683 0.4839 41365TIP3 OH280668 0.062 10.571 13.268 0.4717 -0.9737 0.6410 41365TIP3 H180669 0.129 10.633 13.296 0.0840 -0.0962 -0.3069 41365TIP3 H280670 0.107 10.514 13.206 0.8968 -1.8330 1.7144 41366TIP3 OH280671 2.605 7.382 4.159 0.7603 0.2646 0.0821 41366TIP3 H180672 2.695 7.412 4.168 -0.0031 2.9831 -0.3827 41366TIP3 H280673 2.578 7.411 4.072 -0.7804 0.2198 0.5059 41367TIP3 OH280674 8.098 8.226 1.814 0.0276 -0.1651 0.0339 41367TIP3 H180675 8.034 8.175 1.864 0.1481 -1.7336 -1.3007 41367TIP3 H280676 8.172 8.236 1.873 -1.5435 2.1568 1.8180 41368TIP3 OH280677 5.273 7.223 3.323 0.0808 -0.1309 -0.1049 41368TIP3 H180678 5.321 7.174 3.256 -0.7175 0.2124 -0.9457 41368TIP3 H280679 5.307 7.312 3.317 -0.0144 -0.0916 -0.0678 41369TIP3 OH280680 3.359 9.505 3.863 -0.5039 -0.2646 0.3281 41369TIP3 H180681 3.432 9.492 3.924 0.4308 -0.6658 -0.8378 41369TIP3 H280682 3.284 9.466 3.906 0.3371 -1.3666 0.8341 41370TIP3 OH280683 5.496 0.816 4.117 -0.0188 -0.2004 -0.1445 41370TIP3 H180684 5.443 0.883 4.162 2.7522 2.3661 -0.3455 41370TIP3 H280685 5.501 0.847 4.027 2.5868 0.2841 0.0997 41371TIP3 OH280686 6.157 4.212 0.700 0.2313 0.0440 0.4359 41371TIP3 H180687 6.097 4.208 0.774 -0.0106 3.0944 0.5459 41371TIP3 H280688 6.233 4.259 0.733 0.7053 0.2689 -0.9074 41372TIP3 OH280689 6.558 9.058 4.155 0.5578 -0.2744 0.0837 41372TIP3 H180690 6.489 8.992 4.167 -0.4420 0.5849 -0.7017 41372TIP3 H280691 6.581 9.051 4.063 1.5182 -0.5243 0.3335 41373TIP3 OH280692 8.323 0.842 12.722 0.5316 0.6474 0.1902 41373TIP3 H180693 8.257 0.781 12.690 1.0267 0.1788 0.0333 41373TIP3 H280694 8.319 0.833 12.817 -1.2209 2.3417 0.3430 41374TIP3 OH280695 6.763 10.097 3.500 0.1164 0.1868 0.4386 41374TIP3 H180696 6.825 10.025 3.505 -0.7233 -0.4788 1.9158 41374TIP3 H280697 6.774 10.144 3.582 -2.5159 -1.0311 1.6297 41375TIP3 OH280698 8.181 5.665 9.811 1.4239 0.0026 0.7431 41375TIP3 H180699 8.128 5.659 9.731 0.9880 0.9394 0.9458 41375TIP3 H280700 8.177 5.578 9.849 1.1857 -0.3124 0.0243 41376TIP3 OH280701 4.181 10.143 4.890 -0.2525 0.3095 0.3915 41376TIP3 H180702 4.173 10.095 4.807 -0.8390 -2.4960 1.9389 41376TIP3 H280703 4.254 10.203 4.876 1.1258 -1.6353 -1.4867 41377TIP3 OH280704 0.821 2.858 1.908 0.5251 0.0254 -0.0959 41377TIP3 H180705 0.741 2.834 1.862 0.3113 1.6670 -0.6406 41377TIP3 H280706 0.836 2.787 1.970 -2.2060 0.4182 1.1164 41378TIP3 OH280707 5.189 11.110 10.036 -0.6669 0.8650 0.3748 41378TIP3 H180708 5.115 11.138 9.982 0.6510 0.7524 -1.6053 41378TIP3 H280709 5.175 11.016 10.048 -0.1113 0.5468 -1.2724 41379TIP3 OH280710 9.449 9.272 3.047 0.2068 -0.0894 -0.2171 41379TIP3 H180711 9.381 9.234 2.991 1.3295 -0.0754 -1.6570 41379TIP3 H280712 9.502 9.326 2.988 0.9199 0.6572 1.0450 41380TIP3 OH280713 4.615 9.734 13.082 0.2017 -0.4641 -0.6956 41380TIP3 H180714 4.682 9.729 13.150 1.9811 0.5283 -2.2583 41380TIP3 H280715 4.561 9.656 13.095 2.3397 -1.9328 0.0010 41381TIP3 OH280716 8.827 10.161 2.334 0.5236 1.0349 0.1490 41381TIP3 H180717 8.781 10.229 2.284 2.5444 1.6762 -0.9400 41381TIP3 H280718 8.900 10.207 2.376 -0.3410 0.2619 2.7271 41382TIP3 OH280719 9.468 4.967 1.273 0.1572 -0.5116 0.0881 41382TIP3 H180720 9.502 5.057 1.276 -1.5682 0.1693 0.2015 41382TIP3 H280721 9.438 4.956 1.182 -0.3653 -0.6848 0.2811 41383TIP3 OH280722 6.683 1.901 2.769 0.3762 0.3390 0.1671 41383TIP3 H180723 6.668 1.818 2.722 -1.2091 0.8686 -0.3117 41383TIP3 H280724 6.746 1.947 2.714 0.6442 -0.2059 0.0049 41384TIP3 OH280725 3.293 8.326 3.518 -0.4219 -0.4659 0.0308 41384TIP3 H180726 3.269 8.377 3.440 -1.1704 -2.8366 -1.4025 41384TIP3 H280727 3.377 8.286 3.496 -0.8984 -1.5954 0.1758 41385TIP3 OH280728 3.019 11.617 0.054 0.2169 -0.1084 -0.0941 41385TIP3 H180729 3.018 11.524 0.034 1.0599 -0.8459 2.8030 41385TIP3 H280730 3.104 11.632 0.096 0.7465 2.3435 -1.8221 41386TIP3 OH280731 3.794 7.325 1.932 -0.3944 0.2007 0.0028 41386TIP3 H180732 3.873 7.341 1.983 0.3233 1.6260 -1.4573 41386TIP3 H280733 3.820 7.257 1.869 -1.1153 -1.1531 1.1044 41387TIP3 OH280734 10.432 1.905 3.147 0.2777 -0.3889 0.2003 41387TIP3 H180735 10.468 1.955 3.220 1.1246 -0.5134 -0.1204 41387TIP3 H280736 10.337 1.911 3.158 0.3377 1.7314 -0.1331 41388TIP3 OH280737 0.250 3.873 11.791 0.3787 0.2848 -0.2566 41388TIP3 H180738 0.200 3.935 11.739 -0.2415 -1.6418 -2.1163 41388TIP3 H280739 0.286 3.811 11.727 1.2115 -1.0899 1.4433 41389TIP3 OH280740 7.351 11.451 4.118 -0.1618 0.5139 -0.1923 41389TIP3 H180741 7.410 11.381 4.091 1.8046 1.0679 2.2245 41389TIP3 H280742 7.380 11.473 4.207 -4.2596 0.6774 1.2730 41390TIP3 OH280743 4.537 9.918 5.212 0.3627 -0.0384 -0.1798 41390TIP3 H180744 4.476 9.914 5.286 -1.5537 -0.4558 -1.7265 41390TIP3 H280745 4.520 10.003 5.171 -0.2278 -0.7541 -1.4665 41391TIP3 OH280746 4.649 2.853 13.493 0.4790 -0.5955 0.0784 41391TIP3 H180747 4.557 2.860 13.518 0.8782 -0.2342 1.5145 41391TIP3 H280748 4.650 2.785 13.425 -1.1375 1.0654 -1.7154 41392TIP3 OH280749 3.553 3.105 3.204 0.1022 0.5028 -0.1700 41392TIP3 H180750 3.629 3.061 3.165 -1.2330 -0.1989 -2.1912 41392TIP3 H280751 3.505 3.035 3.249 0.8702 1.0351 1.5297 41393TIP3 OH280752 5.373 0.300 2.422 -0.8187 0.3938 0.4054 41393TIP3 H180753 5.356 0.387 2.458 0.5597 0.7657 0.2243 41393TIP3 H280754 5.461 0.306 2.384 -0.1702 -1.4207 1.4810 41394TIP3 OH280755 3.109 6.304 11.610 -0.0763 0.2115 0.4676 41394TIP3 H180756 3.031 6.339 11.653 -0.2888 -1.1128 1.2417 41394TIP3 H280757 3.169 6.284 11.682 -0.2810 -1.6821 0.1749 41395TIP3 OH280758 2.295 5.721 10.759 0.2409 -0.0875 0.0792 41395TIP3 H180759 2.226 5.757 10.702 0.3962 1.5872 0.8929 41395TIP3 H280760 2.247 5.675 10.828 -0.0507 0.4426 0.2354 41396TIP3 OH280761 6.658 10.057 2.620 -0.7150 -0.1208 -0.4848 41396TIP3 H180762 6.675 10.151 2.633 2.3401 -0.7082 0.4596 41396TIP3 H280763 6.626 10.027 2.706 0.6783 -0.3576 -0.0259 41397TIP3 OH280764 3.486 10.369 3.482 0.0433 0.3273 0.0865 41397TIP3 H180765 3.507 10.410 3.566 -1.2655 0.9879 0.1204 41397TIP3 H280766 3.571 10.340 3.447 0.8080 1.5415 0.8611 41398TIP3 OH280767 2.751 10.293 3.953 0.6745 -0.4778 0.1548 41398TIP3 H180768 2.806 10.287 4.031 0.7545 0.0417 0.1406 41398TIP3 H280769 2.680 10.230 3.969 1.3845 -1.3166 0.0716 41399TIP3 OH280770 10.764 2.938 0.991 0.5048 0.5350 -0.3485 41399TIP3 H180771 10.814 2.857 0.983 0.9410 0.7131 0.4100 41399TIP3 H280772 10.808 2.999 0.933 1.7671 0.9508 0.9721 41400TIP3 OH280773 5.181 9.362 2.895 -0.3428 -0.3375 -0.4816 41400TIP3 H180774 5.166 9.454 2.876 1.9593 0.0768 -0.5809 41400TIP3 H280775 5.273 9.358 2.924 -0.5385 -2.5200 0.0140 41401TIP3 OH280776 3.253 9.678 1.099 -0.3598 -0.1010 -0.5022 41401TIP3 H180777 3.325 9.679 1.161 -2.1843 -1.8607 1.8439 41401TIP3 H280778 3.291 9.708 1.017 2.3863 1.5563 1.2168 41402TIP3 OH280779 6.331 10.940 1.538 0.5246 0.0109 0.1942 41402TIP3 H180780 6.351 11.010 1.477 -0.8096 -0.9346 -1.4121 41402TIP3 H280781 6.416 10.899 1.556 0.9707 0.3635 -0.9998 41403TIP3 OH280782 10.087 7.087 11.798 -0.0094 0.6979 -0.3357 41403TIP3 H180783 10.045 7.171 11.816 0.1894 0.6291 0.4958 41403TIP3 H280784 10.151 7.077 11.868 0.6518 0.3063 -0.9887 41404TIP3 OH280785 6.192 10.993 1.778 -0.1615 0.0630 -0.4643 41404TIP3 H180786 6.253 10.982 1.704 0.3431 -1.5517 0.1490 41404TIP3 H280787 6.219 11.075 1.818 0.3771 0.3325 -1.3365 41405TIP3 OH280788 3.694 6.527 11.293 -0.1845 0.4047 -0.1195 41405TIP3 H180789 3.786 6.514 11.271 -0.3452 -1.2881 0.0406 41405TIP3 H280790 3.680 6.621 11.285 1.6016 0.7181 0.0388 41406TIP3 OH280791 1.654 7.788 2.300 -0.0047 0.1454 0.9362 41406TIP3 H180792 1.749 7.794 2.294 -0.0958 0.0537 -1.1682 41406TIP3 H280793 1.632 7.838 2.379 1.7894 -0.0541 1.5976 41407TIP3 OH280794 8.539 10.340 3.518 0.5620 0.1616 0.1152 41407TIP3 H180795 8.554 10.388 3.437 -1.2419 -0.6858 -0.7875 41407TIP3 H280796 8.494 10.259 3.491 3.5568 -2.1951 1.5396 41408TIP3 OH280797 7.058 5.693 3.664 -0.1301 -0.0390 -0.1499 41408TIP3 H180798 7.136 5.647 3.695 1.3169 1.8730 -0.7312 41408TIP3 H280799 6.994 5.682 3.734 1.0639 -0.7089 0.8771 41409TIP3 OH280800 4.333 10.749 3.343 -0.2289 0.7468 0.1137 41409TIP3 H180801 4.357 10.755 3.436 -0.0443 1.0882 0.0438 41409TIP3 H280802 4.278 10.826 3.328 2.2779 2.4971 -0.8207 41410TIP3 OH280803 11.238 1.890 0.938 -0.4647 0.1532 0.4866 41410TIP3 H180804 11.226 1.836 1.016 -0.2383 -0.1056 0.3443 41410TIP3 H280805 11.219 1.979 0.967 -0.1141 0.0938 0.9031 41411TIP3 OH280806 5.854 11.510 0.676 0.0434 0.3621 0.5892 41411TIP3 H180807 5.888 11.600 0.677 0.6381 0.1393 0.6578 41411TIP3 H280808 5.880 11.476 0.590 -0.3976 0.3356 0.4652 41412TIP3 OH280809 4.580 2.268 1.797 -0.1558 0.1834 -0.4796 41412TIP3 H180810 4.575 2.355 1.759 -0.0604 0.1469 -0.5737 41412TIP3 H280811 4.501 2.261 1.851 0.3621 0.7220 0.3623 41413TIP3 OH280812 5.527 7.969 5.508 -0.1037 -0.2802 0.4735 41413TIP3 H180813 5.496 8.051 5.471 0.2688 0.1823 1.1525 41413TIP3 H280814 5.530 7.908 5.434 0.3777 0.5392 -0.1997 41414TIP3 OH280815 9.236 9.652 2.784 0.0842 -0.3618 0.4589 41414TIP3 H180816 9.229 9.715 2.856 4.1517 -0.7086 1.4094 41414TIP3 H280817 9.235 9.707 2.705 -3.1739 0.1232 0.6752 41415TIP3 OH280818 10.161 3.769 2.331 -0.5721 0.4975 0.2989 41415TIP3 H180819 10.066 3.779 2.337 -0.8398 -1.5300 0.2132 41415TIP3 H280820 10.190 3.761 2.422 -0.4185 1.5021 0.3452 41416TIP3 OH280821 4.835 4.639 11.724 -0.9076 -0.2574 0.0049 41416TIP3 H180822 4.804 4.727 11.744 -0.6026 0.0108 -0.6829 41416TIP3 H280823 4.798 4.585 11.793 -0.6386 0.4994 0.7634 41417TIP3 OH280824 2.538 9.602 1.950 0.1781 -0.1050 0.0182 41417TIP3 H180825 2.587 9.615 2.031 -0.4689 -1.0961 0.5887 41417TIP3 H280826 2.599 9.553 1.894 1.1949 1.8841 -0.7094 41418TIP3 OH280827 4.564 9.487 4.104 0.1065 -0.7210 0.2268 41418TIP3 H180828 4.554 9.484 4.200 0.1505 -0.5062 0.2395 41418TIP3 H280829 4.645 9.439 4.086 2.4494 2.6820 0.6714 41419TIP3 OH280830 4.041 7.381 2.098 -0.1732 -0.9321 0.2073 41419TIP3 H180831 4.100 7.305 2.103 1.5581 0.2372 -1.2179 41419TIP3 H280832 4.010 7.393 2.188 -1.2372 -3.8275 0.3365 41420TIP3 OH280833 3.541 5.960 4.958 0.0019 -0.7983 0.0366 41420TIP3 H180834 3.574 5.976 5.047 0.7747 -2.2703 0.0544 41420TIP3 H280835 3.559 5.867 4.943 -0.3899 -0.6383 -1.5638 41421TIP3 OH280836 4.590 10.166 2.668 0.0045 -0.1000 0.1643 41421TIP3 H180837 4.575 10.146 2.761 2.0834 -1.3117 0.2918 41421TIP3 H280838 4.668 10.116 2.645 0.4481 1.4013 -1.8442 41422TIP3 OH280839 8.950 7.928 9.375 0.8454 0.9531 0.5476 41422TIP3 H180840 8.964 8.018 9.346 -0.7037 0.8964 -0.4740 41422TIP3 H280841 8.912 7.937 9.463 1.4416 1.2548 0.7825 41423TIP3 OH280842 5.525 7.998 2.283 0.2034 -0.4797 -0.1035 41423TIP3 H180843 5.489 8.083 2.307 0.9967 0.3702 -1.7503 41423TIP3 H280844 5.483 7.977 2.199 -0.6055 -2.1349 0.6589 41424TIP3 OH280845 6.740 0.372 2.155 0.2794 -0.4358 0.5894 41424TIP3 H180846 6.771 0.450 2.110 0.1395 -1.8058 -2.1290 41424TIP3 H280847 6.815 0.341 2.205 0.6976 0.7596 0.7240 41425TIP3 OH280848 1.415 3.581 0.569 -0.1127 0.1812 -0.0112 41425TIP3 H180849 1.387 3.622 0.487 -2.5309 -1.4918 -0.1379 41425TIP3 H280850 1.484 3.519 0.543 -0.6334 -0.1010 -0.7398 41426TIP3 OH280851 2.361 9.239 1.585 -0.0286 0.8441 -0.5818 41426TIP3 H180852 2.338 9.184 1.511 0.8817 1.1289 -1.0977 41426TIP3 H280853 2.451 9.214 1.606 -0.8928 -0.6258 1.7027 41427TIP3 OH280854 2.468 4.182 3.534 0.7742 -0.3464 -0.3391 41427TIP3 H180855 2.532 4.150 3.597 1.6000 -1.2726 -1.6096 41427TIP3 H280856 2.446 4.106 3.480 -1.1805 0.0194 -0.1497 41428TIP3 OH280857 9.019 0.900 0.408 -0.2935 0.4456 0.2500 41428TIP3 H180858 8.957 0.914 0.337 0.8413 1.2124 -0.6242 41428TIP3 H280859 8.979 0.831 0.462 -2.6844 2.0673 0.6949 41429TIP3 OH280860 4.793 0.026 2.021 0.0766 -0.0652 0.3023 41429TIP3 H180861 4.866 0.063 1.972 -0.4799 -0.0874 -0.5666 41429TIP3 H280862 4.758 0.099 2.072 0.8388 -0.1099 0.9236 41430TIP3 OH280863 4.527 5.991 0.711 0.6054 0.3402 -0.1260 41430TIP3 H180864 4.466 5.978 0.783 0.4656 -1.2575 -0.4875 41430TIP3 H280865 4.606 6.026 0.753 0.3080 0.0356 0.7164 41431TIP3 OH280866 5.226 5.920 1.189 -0.1742 -0.3170 0.3390 41431TIP3 H180867 5.310 5.966 1.189 -1.2487 1.7197 1.1363 41431TIP3 H280868 5.218 5.885 1.100 1.6515 -0.8782 0.3534 41432TIP3 OH280869 4.443 3.550 0.071 -0.3426 -0.4273 -0.0509 41432TIP3 H180870 4.408 3.589 0.152 0.7102 -2.0308 1.2461 41432TIP3 H280871 4.538 3.561 0.079 -0.0065 -3.0715 0.3415 41433TIP3 OH280872 9.523 5.504 2.647 0.1188 -0.0357 -0.1677 41433TIP3 H180873 9.506 5.574 2.710 2.2053 1.3766 -1.0768 41433TIP3 H280874 9.469 5.526 2.571 -0.2246 -0.1632 0.0359 41434TIP3 OH280875 1.465 0.386 3.916 0.3202 -0.2591 -0.1142 41434TIP3 H180876 1.443 0.415 4.005 -0.5473 -0.9159 -0.1005 41434TIP3 H280877 1.425 0.300 3.908 0.0283 -0.0320 -1.2930 41435TIP3 OH280878 3.806 1.058 0.621 -0.1214 0.3372 0.3413 41435TIP3 H180879 3.836 0.999 0.551 0.5962 0.9043 0.1614 41435TIP3 H280880 3.807 1.004 0.700 1.3246 0.3083 0.3273 41436TIP3 OH280881 5.429 9.776 13.168 0.5289 0.9292 0.1829 41436TIP3 H180882 5.488 9.700 13.169 0.6142 0.9424 -1.3853 41436TIP3 H280883 5.484 9.849 13.197 0.1059 0.2184 3.0240 41437TIP3 OH280884 6.019 7.636 1.294 0.0985 0.1271 -0.0193 41437TIP3 H180885 5.960 7.610 1.223 0.8989 0.1185 -0.6977 41437TIP3 H280886 5.974 7.709 1.337 0.1778 0.9999 -1.3665 41438TIP3 OH280887 5.423 7.086 3.153 1.3906 0.3915 -0.3739 41438TIP3 H180888 5.507 7.118 3.188 0.7593 1.3645 0.2855 41438TIP3 H280889 5.432 7.095 3.058 1.9837 0.5934 -0.3056 41439TIP3 OH280890 2.789 3.513 1.572 -0.2189 0.0709 0.3133 41439TIP3 H180891 2.816 3.529 1.662 -2.8364 -1.6158 1.5313 41439TIP3 H280892 2.844 3.440 1.543 1.1356 1.0901 0.2251 41440TIP3 OH280893 3.932 1.798 1.562 -0.2526 -0.1296 0.2508 41440TIP3 H180894 3.863 1.797 1.495 0.0010 -0.3461 -0.0120 41440TIP3 H280895 3.923 1.714 1.607 -0.0897 -0.2052 0.1427 41441TIP3 OH280896 6.105 2.025 2.160 0.1777 -0.1916 -0.2852 41441TIP3 H180897 6.150 1.940 2.160 3.2881 1.2914 -1.0029 41441TIP3 H280898 6.131 2.066 2.077 -0.9217 1.6086 0.1981 41442TIP3 OH280899 8.002 9.986 4.162 -0.1871 -0.0245 0.3790 41442TIP3 H180900 8.069 9.966 4.227 -1.0908 -0.2113 1.2891 41442TIP3 H280901 8.035 9.949 4.080 -0.1866 -2.1413 1.2780 41443TIP3 OH280902 4.422 8.446 3.831 -0.8049 -0.2807 0.1107 41443TIP3 H180903 4.468 8.363 3.823 -0.5329 -0.0154 -1.4523 41443TIP3 H280904 4.339 8.424 3.872 -0.8025 -1.3451 -0.4241 41444TIP3 OH280905 9.192 2.038 0.161 0.2219 0.3920 0.0661 41444TIP3 H180906 9.163 2.058 0.072 1.4311 1.6514 -0.0820 41444TIP3 H280907 9.166 1.947 0.176 0.6624 -0.0856 -1.8528 41445TIP3 OH280908 7.096 0.274 11.815 -0.5956 -0.2101 0.4913 41445TIP3 H180909 7.055 0.292 11.899 -1.4447 0.6783 -0.1021 41445TIP3 H280910 7.117 0.360 11.779 0.5206 -0.6054 0.1478 41446TIP3 OH280911 7.098 6.285 0.868 0.4253 0.1691 0.4079 41446TIP3 H180912 7.055 6.227 0.931 0.6374 -0.2829 0.1432 41446TIP3 H280913 7.150 6.226 0.813 2.1316 0.7507 1.2924 41447TIP3 OH280914 8.057 2.178 1.284 0.6459 0.2259 -0.0936 41447TIP3 H180915 8.021 2.242 1.223 -3.3279 -0.3591 1.3655 41447TIP3 H280916 8.080 2.229 1.362 -0.9290 0.1548 0.4444 41448TIP3 OH280917 5.075 10.997 0.653 0.2818 -0.2953 -0.1416 41448TIP3 H180918 5.004 11.014 0.592 -0.1657 -2.4022 -0.3028 41448TIP3 H280919 5.075 11.072 0.712 -0.4734 0.8922 -1.5922 41449TIP3 OH280920 5.878 10.025 4.730 0.1125 0.2434 -0.6953 41449TIP3 H180921 5.847 10.043 4.819 -1.1779 1.2598 -1.3177 41449TIP3 H280922 5.973 10.036 4.734 -0.1751 3.2467 -0.0766 41450TIP3 OH280923 9.658 3.110 3.479 -0.2253 0.5672 0.4830 41450TIP3 H180924 9.692 3.053 3.410 2.5393 1.7678 0.7425 41450TIP3 H280925 9.679 3.064 3.561 2.4919 2.0473 0.7182 41451TIP3 OH280926 3.567 10.667 3.984 -0.3784 -0.0727 -0.6001 41451TIP3 H180927 3.600 10.588 4.025 -0.2955 1.2221 2.0408 41451TIP3 H280928 3.638 10.696 3.926 1.4035 0.2818 1.6136 41452TIP3 OH280929 9.639 4.889 4.643 0.0950 -0.5118 -0.5054 41452TIP3 H180930 9.572 4.853 4.701 1.0063 0.3998 1.1852 41452TIP3 H280931 9.605 4.975 4.618 0.3074 -0.3433 -0.2193 41453TIP3 OH280932 10.215 0.090 12.433 -0.7619 -0.0658 0.4184 41453TIP3 H180933 10.141 0.130 12.478 0.0927 0.8373 1.0578 41453TIP3 H280934 10.268 0.053 12.503 0.9956 2.0584 0.3161 41454TIP3 OH280935 9.479 3.210 2.138 0.1192 -0.4546 -0.8218 41454TIP3 H180936 9.532 3.264 2.197 0.7967 -0.1662 -1.6687 41454TIP3 H280937 9.504 3.120 2.159 -1.0833 -0.4850 0.6632 41455TIP3 OH280938 5.967 8.104 0.934 -0.4307 0.0339 -0.0545 41455TIP3 H180939 5.900 8.084 1.000 -0.8067 -0.4404 -0.5739 41455TIP3 H280940 5.919 8.105 0.851 -0.1836 1.8020 -0.2007 41456TIP3 OH280941 5.127 9.831 1.138 -0.0254 -0.3251 -0.8190 41456TIP3 H180942 5.213 9.872 1.126 -0.2521 0.6997 0.7031 41456TIP3 H280943 5.119 9.769 1.066 1.5162 0.3672 -1.6243 41457TIP3 OH280944 4.202 8.580 3.266 0.1600 0.3771 0.4790 41457TIP3 H180945 4.285 8.538 3.242 -0.0866 -0.5331 1.1512 41457TIP3 H280946 4.206 8.589 3.361 -0.0419 1.3901 0.4058 41458TIP3 OH280947 2.233 6.977 13.295 0.9013 0.0827 -0.8375 41458TIP3 H180948 2.252 7.038 13.366 1.3489 -2.3294 1.2587 41458TIP3 H280949 2.320 6.947 13.265 0.8039 2.0910 -3.4900 41459TIP3 OH280950 4.923 7.882 3.996 0.2359 0.5913 -0.1279 41459TIP3 H180951 4.901 7.850 4.083 0.4550 -0.1704 -0.3471 41459TIP3 H280952 4.952 7.804 3.948 0.0162 0.9805 -0.9134 41460TIP3 OH280953 4.666 9.273 0.067 -0.1406 0.3756 -0.3960 41460TIP3 H180954 4.709 9.281 0.153 -0.3516 0.0210 -0.2581 41460TIP3 H280955 4.582 9.232 0.086 0.5690 -1.4279 -0.9853 41461TIP3 OH280956 11.260 8.830 3.333 -0.2962 0.3580 0.2678 41461TIP3 H180957 11.343 8.878 3.326 1.3555 -2.3257 -0.0255 41461TIP3 H280958 11.258 8.799 3.423 0.4348 -1.8128 -0.4047 41462TIP3 OH280959 7.979 4.436 1.665 0.5762 -0.4274 0.0755 41462TIP3 H180960 7.965 4.529 1.684 0.6141 0.1274 -2.1980 41462TIP3 H280961 8.074 4.426 1.662 0.5754 -0.6343 0.6858 41463TIP3 OH280962 5.658 10.454 13.097 -0.0308 0.1543 0.2154 41463TIP3 H180963 5.610 10.419 13.171 1.7297 -3.8609 -0.2760 41463TIP3 H280964 5.747 10.466 13.130 0.4378 -0.3040 -0.8336 41464TIP3 OH280965 5.299 7.526 5.565 -0.1723 0.1156 0.1566 41464TIP3 H180966 5.242 7.461 5.606 0.7577 -0.4696 0.5545 41464TIP3 H280967 5.337 7.481 5.490 0.1770 0.3240 0.2030 41465TIP3 OH280968 11.004 3.074 12.410 0.2190 -0.3741 -0.7087 41465TIP3 H180969 11.099 3.082 12.397 0.0482 2.2685 -0.9867 41465TIP3 H280970 10.976 3.164 12.429 -2.2504 -1.0928 -0.7091 41466TIP3 OH280971 8.242 10.817 1.294 -1.3247 0.4531 -0.1052 41466TIP3 H180972 8.229 10.886 1.229 1.2224 0.9754 -0.1468 41466TIP3 H280973 8.273 10.742 1.244 -1.9254 -0.0154 0.2120 41467TIP3 OH280974 6.364 1.424 11.714 -0.2093 0.1317 -0.1398 41467TIP3 H180975 6.314 1.406 11.634 0.3375 -0.5952 -0.3264 41467TIP3 H280976 6.434 1.359 11.714 0.0526 0.3986 0.7151 41468TIP3 OH280977 5.520 10.816 0.576 -0.1962 0.3542 -0.4325 41468TIP3 H180978 5.613 10.795 0.574 -0.2292 0.2330 -2.0318 41468TIP3 H280979 5.517 10.910 0.555 -0.5246 -0.1950 -3.1951 41469TIP3 OH280980 5.533 1.929 9.366 0.2629 0.3415 0.4184 41469TIP3 H180981 5.585 1.933 9.446 0.3825 0.8414 0.3187 41469TIP3 H280982 5.546 1.840 9.333 1.3323 0.5676 0.2067 41470TIP3 OH280983 8.316 7.461 3.919 -0.5539 -0.3522 -0.4791 41470TIP3 H180984 8.310 7.553 3.896 0.9841 -0.5272 -1.7350 41470TIP3 H280985 8.358 7.420 3.843 -0.7969 -2.0071 0.2355 41471TIP3 OH280986 6.960 6.689 3.220 0.0593 0.2673 -0.1488 41471TIP3 H180987 6.898 6.727 3.157 0.8128 -1.1502 -1.8158 41471TIP3 H280988 6.906 6.666 3.296 -1.2440 0.1833 -1.0724 41472TIP3 OH280989 4.685 10.566 2.808 -0.2432 -0.0856 -0.2236 41472TIP3 H180990 4.649 10.534 2.725 0.4944 -0.0511 -0.5693 41472TIP3 H280991 4.613 10.613 2.849 -0.6270 -0.1243 -0.8418 41473TIP3 OH280992 5.809 9.570 3.016 -0.3634 0.0189 0.3861 41473TIP3 H180993 5.774 9.565 2.927 0.4691 1.1508 -0.0320 41473TIP3 H280994 5.890 9.520 3.013 0.1266 0.7934 0.2441 41474TIP3 OH280995 5.630 4.509 0.670 0.2051 -0.1354 0.0907 41474TIP3 H180996 5.706 4.468 0.628 0.0424 0.0356 -0.3765 41474TIP3 H280997 5.578 4.543 0.597 -0.4783 -0.5221 0.3862 41475TIP3 OH280998 9.402 7.490 2.103 -0.1396 -0.0179 -0.0899 41475TIP3 H180999 9.352 7.503 2.022 -0.9560 0.2111 0.4468 41475TIP3 H281000 9.484 7.449 2.074 0.2179 1.4297 -1.2093 41476TIP3 OH281001 10.230 10.201 13.316 0.9322 0.1507 -0.3237 41476TIP3 H181002 10.316 10.212 13.275 1.9993 1.4184 2.0449 41476TIP3 H281003 10.250 10.179 13.407 -1.2540 0.5515 0.3081 41477TIP3 OH281004 5.034 5.372 2.998 0.0181 0.3088 -0.4026 41477TIP3 H181005 4.969 5.442 3.000 1.8080 2.0555 0.0294 41477TIP3 H281006 4.988 5.298 2.960 -1.9147 1.7732 -1.1037 41478TIP3 OH281007 2.651 3.937 12.055 0.0777 0.3395 0.7590 41478TIP3 H181008 2.576 3.996 12.066 2.0514 3.0309 0.7692 41478TIP3 H281009 2.711 3.960 12.126 1.3134 -1.1530 0.2630 41479TIP3 OH281010 9.007 9.698 0.085 0.2669 0.2407 -0.2190 41479TIP3 H181011 8.918 9.665 0.103 0.0193 0.6582 -0.6429 41479TIP3 H281012 9.034 9.649 0.007 0.6790 -0.3739 0.3055 41480TIP3 OH281013 3.354 2.810 4.678 -0.1480 0.3090 -0.4538 41480TIP3 H181014 3.357 2.796 4.773 -3.4675 -3.2412 -0.6339 41480TIP3 H281015 3.423 2.753 4.644 -0.9786 -0.8931 -0.2157 41481TIP3 OH281016 4.266 9.355 2.404 -0.0634 0.2868 -0.1934 41481TIP3 H181017 4.212 9.424 2.365 -0.7081 0.6550 1.2804 41481TIP3 H281018 4.343 9.350 2.347 -0.8757 0.9088 -1.3954 41482TIP3 OH281019 8.438 0.389 13.340 0.6638 0.3947 0.5665 41482TIP3 H181020 8.509 0.422 13.396 0.1766 1.4877 0.5629 41482TIP3 H281021 8.472 0.400 13.251 0.3434 1.3130 0.5463 41483TIP3 OH281022 6.339 5.203 3.901 0.1272 0.0111 0.0029 41483TIP3 H181023 6.414 5.263 3.898 -0.2424 0.4871 0.1227 41483TIP3 H281024 6.270 5.254 3.942 0.0270 -0.7498 0.8041 41484TIP3 OH281025 4.384 7.051 2.001 -0.1327 -0.7644 -0.1015 41484TIP3 H181026 4.426 7.072 1.918 0.5351 -0.0468 0.3972 41484TIP3 H281027 4.382 6.955 2.004 0.8520 -0.8074 -0.4567 41485TIP3 OH281028 8.505 11.373 3.458 0.1676 0.0791 -0.3221 41485TIP3 H181029 8.551 11.329 3.388 0.4921 -0.2087 0.0691 41485TIP3 H281030 8.533 11.465 3.452 -0.2017 0.1551 -0.8849 41486TIP3 OH281031 4.685 8.945 3.781 -0.2844 -0.0905 0.8721 41486TIP3 H181032 4.687 9.040 3.790 1.0093 0.2144 -1.6704 41486TIP3 H281033 4.648 8.913 3.863 -0.1960 2.5590 2.0158 41487TIP3 OH281034 2.138 2.553 1.461 0.3271 -0.4536 0.3291 41487TIP3 H181035 2.117 2.647 1.464 -0.7299 -0.6366 -0.6108 41487TIP3 H281036 2.219 2.548 1.411 -1.2011 -0.2043 -2.4029 41488TIP3 OH281037 10.646 11.424 3.872 0.1430 0.3979 0.2632 41488TIP3 H181038 10.701 11.497 3.898 -0.3763 0.9518 -0.1650 41488TIP3 H281039 10.602 11.396 3.952 0.7764 0.1693 0.5397 41489TIP3 OH281040 3.349 3.924 1.222 -0.1414 -0.2546 -0.2994 41489TIP3 H181041 3.389 3.847 1.263 0.8804 1.1581 1.5629 41489TIP3 H281042 3.279 3.950 1.282 0.8995 1.4388 0.2773 41490TIP3 OH281043 2.141 5.377 2.445 0.1308 0.3980 -0.4185 41490TIP3 H181044 2.101 5.306 2.496 -0.0653 0.3410 -0.6528 41490TIP3 H281045 2.199 5.332 2.384 0.7821 0.4957 0.1185 41491TIP3 OH281046 7.702 2.422 3.655 -0.2812 -0.0207 0.4268 41491TIP3 H181047 7.733 2.382 3.736 0.3182 -1.2826 -0.3844 41491TIP3 H281048 7.661 2.504 3.682 -1.7120 -1.2358 2.2062 41492TIP3 OH281049 5.793 9.518 4.222 -0.6172 -0.4407 0.3015 41492TIP3 H181050 5.867 9.573 4.248 -1.7588 1.2283 0.1283 41492TIP3 H281051 5.815 9.489 4.134 -0.6858 1.0470 -0.2339 41493TIP3 OH281052 6.084 7.214 5.108 -0.4042 0.0132 -0.2857 41493TIP3 H181053 6.004 7.216 5.161 0.8138 0.1375 1.6164 41493TIP3 H281054 6.058 7.168 5.028 -2.2466 -0.3790 0.4887 41494TIP3 OH281055 2.473 9.792 3.150 -0.5049 -0.4722 -0.1199 41494TIP3 H181056 2.403 9.737 3.115 -2.6977 2.0034 0.0190 41494TIP3 H281057 2.502 9.747 3.229 -1.9144 -1.6252 -0.2291 41495TIP3 OH281058 10.324 0.530 10.380 0.0278 0.2017 -0.1413 41495TIP3 H181059 10.392 0.470 10.410 -2.1187 -1.6092 1.4047 41495TIP3 H281060 10.296 0.576 10.459 0.6964 2.3702 -1.0806 41496TIP3 OH281061 2.798 8.355 5.120 -0.1488 0.5476 0.6992 41496TIP3 H181062 2.826 8.424 5.060 -0.0604 0.2685 0.4206 41496TIP3 H281063 2.716 8.387 5.157 0.1394 1.0277 0.9474 41497TIP3 OH281064 9.182 0.431 2.348 -0.4064 -0.7239 -0.3705 41497TIP3 H181065 9.140 0.490 2.285 -0.6732 -0.5594 -0.0444 41497TIP3 H281066 9.260 0.399 2.304 0.3360 0.7309 -0.1459 41498TIP3 OH281067 10.520 6.925 1.282 0.6641 0.1406 -0.5829 41498TIP3 H181068 10.590 6.984 1.307 0.0285 -0.0372 1.8723 41498TIP3 H281069 10.468 6.975 1.218 1.9755 0.9323 -1.0715 41499TIP3 OH281070 7.708 5.556 4.422 -0.3502 -0.2009 0.0537 41499TIP3 H181071 7.783 5.612 4.401 0.2092 -0.9043 0.1398 41499TIP3 H281072 7.718 5.481 4.362 0.2489 -1.3577 1.5392 41500TIP3 OH281073 1.057 2.994 13.161 -0.7619 -0.2184 -0.0491 41500TIP3 H181074 0.986 3.055 13.144 -0.7914 0.2994 1.6922 41500TIP3 H281075 1.018 2.908 13.151 -1.1452 0.0445 -0.9149 41501TIP3 OH281076 4.377 6.610 8.616 0.5633 -0.4175 0.5092 41501TIP3 H181077 4.468 6.632 8.599 0.0920 1.8927 0.6057 41501TIP3 H281078 4.353 6.549 8.546 1.8191 -0.0388 -0.2857 41502TIP3 OH281079 0.601 7.082 10.018 -0.3275 -0.1984 -0.3717 41502TIP3 H181080 0.543 7.020 10.063 0.5863 0.0180 1.1698 41502TIP3 H281081 0.558 7.167 10.028 -1.4564 -0.4971 -2.2722 41503TIP3 OH281082 9.560 9.240 12.344 -0.3973 0.3403 0.0990 41503TIP3 H181083 9.565 9.205 12.254 -0.2413 0.2206 0.1526 41503TIP3 H281084 9.647 9.222 12.381 -0.1216 1.3203 -0.0631 41504TIP3 OH281085 5.615 6.539 3.678 -0.0442 0.1865 0.1376 41504TIP3 H181086 5.590 6.605 3.742 0.6098 1.3775 -0.7787 41504TIP3 H281087 5.671 6.478 3.726 -1.9051 -0.6232 1.3789 41505TIP3 OH281088 5.929 8.840 4.903 -0.2512 0.1545 0.1736 41505TIP3 H181089 5.914 8.746 4.890 2.1932 -0.4064 0.9357 41505TIP3 H281090 5.913 8.854 4.996 1.3120 0.0427 0.4800 41506TIP3 OH281091 4.111 9.128 12.856 -0.4158 0.1424 -0.2244 41506TIP3 H181092 4.076 9.063 12.917 -1.2703 -0.1871 -1.0425 41506TIP3 H281093 4.181 9.172 12.905 -1.7739 0.6166 1.3866 41507TIP3 OH281094 10.526 9.232 0.212 -0.3842 -0.5302 0.1772 41507TIP3 H181095 10.574 9.153 0.237 -0.4870 -1.4180 -2.1914 41507TIP3 H281096 10.530 9.234 0.116 0.7983 3.1302 0.1687 41508TIP3 OH281097 4.481 6.892 5.145 -0.1197 -0.2668 -0.3707 41508TIP3 H181098 4.450 6.831 5.078 1.2472 -1.3085 -0.1158 41508TIP3 H281099 4.574 6.869 5.157 0.3728 1.6927 -0.0534 41509TIP3 OH281100 11.538 7.976 4.001 -0.1033 -0.3651 0.0412 41509TIP3 H181101 11.464 8.016 3.956 -0.0387 0.8738 0.9696 41509TIP3 H281102 11.615 8.018 3.963 0.1928 -1.9484 -1.2181 41510TIP3 OH281103 2.180 10.941 1.413 0.9284 0.6919 -0.2282 41510TIP3 H181104 2.242 10.999 1.369 -0.3337 2.0039 -0.3122 41510TIP3 H281105 2.227 10.857 1.418 2.8038 1.6833 -0.0751 41511TIP3 OH281106 8.851 7.866 2.953 0.0482 0.2872 -0.2247 41511TIP3 H181107 8.925 7.821 2.994 -0.2475 -1.0771 -1.1343 41511TIP3 H281108 8.877 7.958 2.952 0.5311 0.2328 1.9654 41512TIP3 OH281109 5.996 1.624 3.921 0.1908 -0.4454 -0.3127 41512TIP3 H181110 5.957 1.620 3.833 -0.4122 -0.9117 -0.0272 41512TIP3 H281111 5.926 1.597 3.980 -0.5710 3.0906 0.6772 41513TIP3 OH281112 3.017 0.444 11.614 0.6871 -0.0734 1.3176 41513TIP3 H181113 2.960 0.464 11.688 -2.2576 -0.2848 -0.7272 41513TIP3 H281114 3.007 0.350 11.600 -1.2311 0.3715 -1.0422 41514TIP3 OH281115 1.735 10.702 1.627 -0.5762 -0.2362 -0.8009 41514TIP3 H181116 1.802 10.699 1.695 -1.1425 1.1913 -0.1517 41514TIP3 H281117 1.655 10.727 1.673 -0.0723 6.1225 -2.4689 41515TIP3 OH281118 10.779 2.547 1.466 0.0102 0.0554 -0.0872 41515TIP3 H181119 10.803 2.622 1.411 -0.0727 -0.6530 -1.1173 41515TIP3 H281120 10.809 2.571 1.553 -3.0007 2.7865 0.3877 41516TIP3 OH281121 6.665 8.717 5.158 -0.6566 -0.1267 0.0773 41516TIP3 H181122 6.747 8.743 5.115 -1.5554 1.9739 -0.4862 41516TIP3 H281123 6.633 8.644 5.105 -0.0935 0.2886 -0.8666 41517TIP3 OH281124 6.807 8.924 3.883 -0.5410 0.5427 -0.1149 41517TIP3 H181125 6.771 9.011 3.867 -1.2898 0.1818 -0.4257 41517TIP3 H281126 6.745 8.864 3.842 -0.0556 -0.1458 0.1315 41518TIP3 OH281127 4.418 1.564 1.038 0.4956 -0.2170 -0.2177 41518TIP3 H181128 4.412 1.473 1.069 -1.1866 0.1589 0.6560 41518TIP3 H281129 4.496 1.565 0.983 0.4752 -2.2309 -0.3562 41519TIP3 OH281130 11.194 1.214 9.576 -0.6292 0.4544 -0.5198 41519TIP3 H181131 11.253 1.138 9.569 -0.5806 0.5108 -0.7463 41519TIP3 H281132 11.249 1.283 9.613 -0.5776 0.4780 -0.6383 41520TIP3 OH281133 4.401 10.909 4.767 0.0842 -0.0655 0.1966 41520TIP3 H181134 4.424 10.997 4.798 0.6645 -0.1815 0.1075 41520TIP3 H281135 4.431 10.850 4.837 2.4827 -0.4266 -1.0288 41521TIP3 OH281136 5.461 2.755 3.518 -0.0274 0.0597 0.7549 41521TIP3 H181137 5.498 2.843 3.518 -1.9136 0.9247 -1.0713 41521TIP3 H281138 5.488 2.718 3.603 0.7584 2.3735 1.5960 41522TIP3 OH281139 4.878 11.168 5.093 0.3534 -0.3712 -0.0999 41522TIP3 H181140 4.815 11.202 5.030 -0.5311 -1.3898 0.2093 41522TIP3 H281141 4.962 11.203 5.064 -0.0559 -0.7018 -1.7644 41523TIP3 OH281142 1.569 5.919 9.548 -0.0969 0.0206 -0.1015 41523TIP3 H181143 1.528 5.945 9.465 -0.3644 -0.6970 -0.1939 41523TIP3 H281144 1.496 5.897 9.606 0.1331 -0.9902 -0.1781 41524TIP3 OH281145 8.810 3.359 0.054 -0.6641 0.0127 0.7416 41524TIP3 H181146 8.870 3.406 -0.005 -0.1824 0.5017 1.5975 41524TIP3 H281147 8.799 3.419 0.128 0.3533 -1.4205 2.1088 41525TIP3 OH281148 1.195 8.787 2.328 0.5263 -0.2207 0.4502 41525TIP3 H181149 1.141 8.733 2.385 -0.9081 -0.9594 -1.4905 41525TIP3 H281150 1.202 8.871 2.373 -1.4802 -0.4104 1.2080 41526TIP3 OH281151 0.798 11.172 0.844 0.5317 0.2291 -0.0478 41526TIP3 H181152 0.858 11.222 0.900 0.1744 -1.4726 1.9965 41526TIP3 H281153 0.711 11.205 0.867 0.4667 0.4729 -0.6372 41527TIP3 OH281154 2.778 2.084 12.888 -0.6435 -0.3167 0.1815 41527TIP3 H181155 2.721 2.012 12.861 -1.7113 0.9257 -0.9925 41527TIP3 H281156 2.819 2.113 12.807 -1.8139 1.7066 0.2535 41528TIP3 OH281157 1.986 5.704 2.826 -0.1306 -0.4299 -0.1967 41528TIP3 H181158 1.892 5.691 2.839 0.1437 -1.9436 0.4814 41528TIP3 H281159 2.004 5.664 2.741 -0.0346 -0.5912 -0.1028 41529TIP3 OH281160 0.363 7.516 11.336 -0.0123 -0.0146 -0.7328 41529TIP3 H181161 0.442 7.465 11.354 -0.2743 -0.1148 0.1788 41529TIP3 H281162 0.391 7.580 11.271 0.7876 -0.1489 -0.5420 41530TIP3 OH281163 10.329 9.078 4.523 0.2118 0.3110 0.1139 41530TIP3 H181164 10.305 9.046 4.610 1.1538 -0.0595 0.2578 41530TIP3 H281165 10.390 9.149 4.540 2.2760 -1.2722 -0.2101 41531TIP3 OH281166 3.286 11.024 12.212 0.0916 -0.0275 -0.3240 41531TIP3 H181167 3.345 11.057 12.145 1.5290 -2.2705 -0.2925 41531TIP3 H281168 3.336 10.955 12.256 -2.4366 -1.9137 -0.1423 41532TIP3 OH281169 7.412 6.617 3.588 -0.1032 0.0790 0.0153 41532TIP3 H181170 7.405 6.638 3.682 -2.5450 -2.0164 0.3827 41532TIP3 H281171 7.408 6.703 3.545 0.4998 1.0494 1.7606 41533TIP3 OH281172 5.722 1.582 0.671 0.1759 -0.0201 0.0908 41533TIP3 H181173 5.738 1.489 0.653 0.3183 0.1387 -0.6479 41533TIP3 H281174 5.631 1.596 0.645 0.4460 0.2595 -0.7391 41534TIP3 OH281175 4.766 6.198 0.082 0.0181 -0.1968 -0.4411 41534TIP3 H181176 4.794 6.144 0.007 0.6272 2.0359 -1.9197 41534TIP3 H281177 4.836 6.262 0.093 -1.1548 0.9802 0.5400 41535TIP3 OH281178 4.302 0.711 12.284 0.1537 -0.6241 -0.2061 41535TIP3 H181179 4.314 0.805 12.270 1.9926 -0.8079 -0.0879 41535TIP3 H281180 4.270 0.703 12.374 -0.4290 -0.1020 -0.3610 41536TIP3 OH281181 6.017 8.418 1.549 -0.1225 -0.4921 -0.3187 41536TIP3 H181182 5.979 8.424 1.636 1.3383 0.8904 0.2699 41536TIP3 H281183 6.104 8.381 1.563 -0.8753 -2.9640 -1.5551 41537TIP3 OH281184 0.346 1.928 1.188 -0.0196 -0.1231 -0.3281 41537TIP3 H181185 0.255 1.917 1.216 -0.3369 1.0056 -0.8541 41537TIP3 H281186 0.392 1.962 1.264 0.3586 -2.1927 0.4464 41538TIP3 OH281187 4.349 8.206 3.505 -0.4549 0.2198 0.1507 41538TIP3 H181188 4.299 8.254 3.571 -0.7175 -0.9254 0.7937 41538TIP3 H281189 4.341 8.114 3.529 1.5313 -0.0453 -0.0232 41539TIP3 OH281190 7.691 5.898 2.210 -0.1474 -0.0226 0.1397 41539TIP3 H181191 7.652 5.853 2.135 0.4590 0.9232 -0.7842 41539TIP3 H281192 7.630 5.969 2.230 -0.2625 -0.2175 0.4866 41540TIP3 OH281193 9.591 11.020 10.400 0.5931 -0.2550 -0.2312 41540TIP3 H181194 9.655 11.046 10.466 -0.0759 -0.1992 0.4133 41540TIP3 H281195 9.506 11.042 10.439 -0.2015 -4.4615 0.9529 41541TIP3 OH281196 6.525 10.734 3.392 -0.2608 0.4238 0.2473 41541TIP3 H181197 6.518 10.676 3.467 0.1384 0.9968 0.7371 41541TIP3 H281198 6.501 10.680 3.317 1.6309 -0.8068 0.4792 41542TIP3 OH281199 6.777 11.379 13.371 0.2873 0.5980 0.0690 41542TIP3 H181200 6.730 11.437 13.430 2.0679 1.6047 0.5715 41542TIP3 H281201 6.869 11.385 13.399 0.7139 -1.4762 -0.6930 41543TIP3 OH281202 9.393 5.441 3.879 0.2473 0.4120 0.2664 41543TIP3 H181203 9.337 5.488 3.940 0.1198 1.9895 -1.0125 41543TIP3 H281204 9.481 5.474 3.897 0.3518 0.1562 0.2352 41544TIP3 OH281205 8.360 1.014 1.766 0.1291 0.3493 0.2340 41544TIP3 H181206 8.272 0.986 1.741 0.8693 -2.6866 0.6956 41544TIP3 H281207 8.347 1.067 1.844 -1.4437 2.2634 -1.2102 41545TIP3 OH281208 8.918 6.171 4.607 -0.3960 0.2807 0.2231 41545TIP3 H181209 8.920 6.266 4.592 -0.4463 0.2567 0.0558 41545TIP3 H281210 8.829 6.146 4.584 -0.0895 0.0350 -0.7536 41546TIP3 OH281211 7.605 2.784 2.349 0.1104 0.4507 0.6645 41546TIP3 H181212 7.555 2.853 2.305 -0.3545 -0.6678 -0.6589 41546TIP3 H281213 7.540 2.739 2.404 0.3972 1.0086 1.4732 41547TIP3 OH281214 4.409 8.245 3.213 0.0735 0.0673 -0.0436 41547TIP3 H181215 4.459 8.176 3.168 1.2967 0.7214 0.2651 41547TIP3 H281216 4.397 8.211 3.301 0.7922 0.2894 0.1473 41548TIP3 OH281217 10.216 4.246 0.913 -0.0945 -0.1813 -0.3336 41548TIP3 H181218 10.228 4.165 0.963 1.7202 0.0120 -0.4065 41548TIP3 H281219 10.169 4.304 0.974 -1.8128 -1.3906 -0.4349 41549TIP3 OH281220 3.662 9.399 3.583 -0.2861 -0.0059 0.2359 41549TIP3 H181221 3.579 9.381 3.628 -0.7385 -0.4763 -0.7548 41549TIP3 H281222 3.726 9.404 3.654 -1.3239 1.5486 1.1287 41550TIP3 OH281223 3.862 6.280 4.865 0.3208 0.2883 0.3738 41550TIP3 H181224 3.893 6.370 4.865 0.7231 0.1608 -0.4544 41550TIP3 H281225 3.937 6.228 4.892 0.5164 0.0825 -0.5295 41551TIP3 OH281226 6.718 4.559 1.341 0.2732 -1.1865 0.2368 41551TIP3 H181227 6.752 4.647 1.325 -3.2246 0.9286 2.7568 41551TIP3 H281228 6.740 4.542 1.433 -2.8934 -0.7346 1.2278 41552TIP3 OH281229 7.858 11.633 0.539 -0.3991 0.1696 0.2308 41552TIP3 H181230 7.892 11.549 0.572 -0.6675 0.4937 1.3733 41552TIP3 H281231 7.912 11.699 0.583 -0.2788 0.6063 -0.5612 41553TIP3 OH281232 5.886 2.057 3.592 0.3356 -0.2462 0.0081 41553TIP3 H181233 5.925 2.140 3.619 -1.0522 0.1276 0.9566 41553TIP3 H281234 5.952 1.991 3.615 1.6409 0.5830 -1.1529 41554TIP3 OH281235 11.324 11.323 4.399 0.2350 0.1256 0.2926 41554TIP3 H181236 11.382 11.272 4.343 -0.3145 0.4974 -0.6398 41554TIP3 H281237 11.368 11.407 4.409 0.6343 -0.1599 0.9450 41555TIP3 OH281238 5.880 7.365 4.627 0.0506 0.0273 -0.5544 41555TIP3 H181239 5.896 7.290 4.684 0.1586 0.0670 -0.5323 41555TIP3 H281240 5.837 7.429 4.684 0.5128 0.2194 -0.4142 41556TIP3 OH281241 4.677 7.022 3.675 0.2820 0.0192 -0.0383 41556TIP3 H181242 4.690 7.088 3.744 0.5126 -0.4891 0.4074 41556TIP3 H281243 4.661 7.074 3.596 -0.6810 0.6232 0.5191 41557TIP3 OH281244 6.589 5.846 3.805 -0.0686 -0.0193 0.1671 41557TIP3 H181245 6.635 5.921 3.844 1.7526 -0.7244 -0.5299 41557TIP3 H281246 6.543 5.883 3.729 -1.9614 0.9701 1.6909 41558TIP3 OH281247 10.663 3.825 3.240 -0.4041 -0.2948 0.2322 41558TIP3 H181248 10.720 3.872 3.180 -1.4759 1.7809 0.7266 41558TIP3 H281249 10.691 3.734 3.234 2.1267 0.4547 -0.4121 41559TIP3 OH281250 9.237 8.927 0.014 0.9027 0.1770 -0.0372 41559TIP3 H181251 9.242 8.848 0.068 -1.5994 -0.3394 -0.4433 41559TIP3 H281252 9.249 8.896 -0.076 1.6082 0.5510 -0.0884 41560TIP3 OH281253 4.758 4.606 0.682 0.9582 0.5625 -0.4035 41560TIP3 H181254 4.744 4.654 0.600 0.5552 -0.0128 -0.6769 41560TIP3 H281255 4.834 4.551 0.665 -0.5756 -1.4283 -1.2844 41561TIP3 OH281256 7.624 7.446 0.939 -0.1956 0.4356 0.1384 41561TIP3 H181257 7.542 7.403 0.963 0.4468 -0.8804 0.0734 41561TIP3 H281258 7.614 7.467 0.846 0.3746 -1.8189 -0.4945 41562TIP3 OH281259 6.937 2.093 3.062 0.5513 0.4984 0.4658 41562TIP3 H181260 6.948 2.098 2.967 0.7507 1.3435 0.5192 41562TIP3 H281261 7.021 2.061 3.094 0.2731 -0.4000 0.3166 41563TIP3 OH281262 5.179 11.050 2.476 -0.1905 -0.5417 -0.3632 41563TIP3 H181263 5.262 11.091 2.501 -1.7466 0.9893 2.7766 41563TIP3 H281264 5.169 11.073 2.383 1.8506 1.1378 -0.2580 41564TIP3 OH281265 9.630 5.501 3.954 0.4263 0.3732 0.3785 41564TIP3 H181266 9.707 5.463 3.913 -0.4402 0.3903 -1.3589 41564TIP3 H281267 9.658 5.524 4.043 3.0075 2.2343 -0.8162 41565TIP3 OH281268 9.168 7.852 0.167 0.6533 -0.3965 -0.1504 41565TIP3 H181269 9.126 7.909 0.231 -1.2072 0.1976 -1.8106 41565TIP3 H281270 9.099 7.793 0.138 1.7553 -1.4258 -0.7769 41566TIP3 OH281271 7.689 9.884 12.504 0.2743 0.7212 -0.1671 41566TIP3 H181272 7.765 9.943 12.503 -1.5302 3.2385 -0.0798 41566TIP3 H281273 7.636 9.913 12.430 -1.8467 0.8880 1.3129 41567TIP3 OH281274 0.551 6.804 4.443 -0.3239 0.4894 -0.2134 41567TIP3 H181275 0.514 6.887 4.472 1.4958 0.7633 1.5372 41567TIP3 H281276 0.563 6.754 4.523 1.8439 -0.0545 -0.8135 41568TIP3 OH281277 10.204 0.958 2.399 0.1072 0.3248 -0.7532 41568TIP3 H181278 10.160 0.873 2.400 -1.2089 0.9796 0.3181 41568TIP3 H281279 10.192 0.991 2.311 1.5963 -1.0324 -1.5367 41569TIP3 OH281280 5.733 10.079 1.660 -0.0483 -0.3859 -0.2368 41569TIP3 H181281 5.700 9.991 1.678 2.5721 -1.4047 -0.0209 41569TIP3 H281282 5.695 10.134 1.729 0.7390 -1.9759 1.5434 41570TIP3 OH281283 0.313 10.470 4.167 0.5932 -0.2489 0.1157 41570TIP3 H181284 0.363 10.526 4.227 -0.6541 0.1331 0.8528 41570TIP3 H281285 0.312 10.518 4.085 1.7977 -0.4772 -0.0409 41571TIP3 OH281286 2.736 10.881 3.999 -0.2130 -0.1688 0.0036 41571TIP3 H181287 2.796 10.811 3.974 1.4691 1.5909 -1.1604 41571TIP3 H281288 2.719 10.929 3.918 1.0279 2.4863 1.1757 41572TIP3 OH281289 6.289 0.267 12.353 0.9919 0.4597 0.0729 41572TIP3 H181290 6.310 0.337 12.292 1.3706 -0.8868 -1.4033 41572TIP3 H281291 6.216 0.301 12.405 -0.0624 1.2481 -1.8425 41573TIP3 OH281292 0.437 9.376 3.937 -0.0338 -0.4179 0.4227 41573TIP3 H181293 0.461 9.461 3.972 -0.3000 -0.8063 1.5977 41573TIP3 H281294 0.507 9.354 3.875 0.4925 0.2498 0.7789 41574TIP3 OH281295 1.756 2.980 13.061 0.8406 -0.7323 -0.0210 41574TIP3 H181296 1.760 2.885 13.072 1.4391 -0.9041 -1.6102 41574TIP3 H281297 1.843 3.005 13.033 0.5944 0.2508 0.0701 41575TIP3 OH281298 5.671 2.314 13.200 0.2129 0.1056 0.2413 41575TIP3 H181299 5.762 2.342 13.211 0.7667 -1.9519 1.4325 41575TIP3 H281300 5.677 2.224 13.171 -1.4382 -0.3282 1.1115 41576TIP3 OH281301 5.805 8.916 4.052 0.5184 0.7439 0.1534 41576TIP3 H181302 5.834 8.990 3.998 -0.4364 1.1921 0.2378 41576TIP3 H281303 5.726 8.947 4.096 1.7422 0.7219 2.5603 41577TIP3 OH281304 10.994 10.653 2.716 -0.7487 -0.4253 0.2795 41577TIP3 H181305 10.903 10.630 2.696 -1.1899 0.3536 1.2991 41577TIP3 H281306 11.028 10.576 2.761 -1.1431 -0.4324 0.5751 41578TIP3 OH281307 4.374 7.657 12.301 0.5313 -0.4698 0.1117 41578TIP3 H181308 4.379 7.687 12.210 0.1132 0.1783 0.2972 41578TIP3 H281309 4.404 7.566 12.297 0.7461 -0.3796 -0.6360 41579TIP3 OH281310 10.940 10.916 2.665 -0.3068 -0.4177 -0.1928 41579TIP3 H181311 10.965 10.965 2.743 -1.0049 0.4689 -0.5185 41579TIP3 H281312 10.963 10.825 2.686 0.1672 -0.0921 0.7599 41580TIP3 OH281313 3.894 0.464 2.008 -0.1130 0.5622 -0.1245 41580TIP3 H181314 3.811 0.460 2.056 -0.6090 0.6933 -0.9561 41580TIP3 H281315 3.961 0.448 2.075 -0.8547 -0.4942 0.3894 41581TIP3 OH281316 8.540 7.427 13.303 -0.0263 0.5453 -0.1117 41581TIP3 H181317 8.622 7.402 13.260 -0.9179 -0.6510 -1.2046 41581TIP3 H281318 8.475 7.365 13.269 -1.1088 0.5420 1.8145 41582TIP3 OH281319 8.236 1.296 11.290 0.6045 -0.5244 0.3100 41582TIP3 H181320 8.274 1.377 11.254 -0.0053 -1.1159 -1.8371 41582TIP3 H281321 8.213 1.318 11.380 1.7120 1.2648 0.2111 41583TIP3 OH281322 2.829 6.300 1.966 -0.2771 0.1608 0.1743 41583TIP3 H181323 2.883 6.243 1.911 0.7464 -0.1230 1.4177 41583TIP3 H281324 2.739 6.271 1.949 -0.0038 0.1163 -1.3527 41584TIP3 OH281325 10.941 8.859 3.003 -0.6325 -0.4244 -0.0409 41584TIP3 H181326 11.005 8.820 2.945 0.5464 -0.0275 0.9523 41584TIP3 H281327 10.974 8.841 3.091 -1.0908 1.0993 0.4715 41585TIP3 OH281328 1.152 1.085 2.008 -0.7769 -0.0312 0.7742 41585TIP3 H181329 1.143 1.179 2.000 -0.8539 0.0207 1.4070 41585TIP3 H281330 1.079 1.049 1.958 -0.2031 0.2105 -0.2791 41586TIP3 OH281331 4.862 7.773 9.289 0.0593 -0.0585 0.2964 41586TIP3 H181332 4.797 7.703 9.285 0.3632 -0.3385 0.1071 41586TIP3 H281333 4.890 7.786 9.198 -0.2546 0.5643 0.2842 41587TIP3 OH281334 5.306 7.792 5.536 -0.0849 -0.2603 -0.0380 41587TIP3 H181335 5.310 7.700 5.562 1.0616 -0.8222 -2.0090 41587TIP3 H281336 5.393 7.827 5.554 0.2754 -0.2714 -1.5730 41588TIP3 OH281337 2.590 3.269 3.651 -0.0655 0.2757 0.1173 41588TIP3 H181338 2.652 3.213 3.696 -1.0360 -0.4433 0.6014 41588TIP3 H281339 2.514 3.271 3.709 -1.0982 -0.1413 -1.1769 41589TIP3 OH281340 7.959 11.163 1.109 0.1449 -0.6451 -1.2688 41589TIP3 H181341 7.948 11.075 1.147 -0.9356 -0.3058 -0.7655 41589TIP3 H281342 7.882 11.211 1.138 1.4498 0.9343 -0.2661 41590TIP3 OH281343 4.848 4.351 4.973 0.0195 0.0068 -0.0217 41590TIP3 H181344 4.918 4.342 5.038 -0.3025 1.3399 0.5429 41590TIP3 H281345 4.781 4.405 5.016 0.0546 1.4433 -1.6164 41591TIP3 OH281346 9.049 5.031 1.228 -0.2651 0.1085 0.2626 41591TIP3 H181347 9.071 5.117 1.191 1.6712 0.3962 1.8960 41591TIP3 H281348 8.970 5.046 1.279 0.5912 1.2255 1.3364 41592TIP3 OH281349 3.714 2.306 2.128 0.5372 -0.1161 0.9987 41592TIP3 H181350 3.770 2.360 2.071 1.5806 -2.1690 -0.0238 41592TIP3 H281351 3.626 2.317 2.092 0.8738 0.1643 0.2300 41593TIP3 OH281352 9.610 10.654 3.543 0.1425 -0.3561 -0.1774 41593TIP3 H181353 9.688 10.681 3.592 0.3868 -0.3563 -0.5659 41593TIP3 H281354 9.587 10.731 3.490 -1.3397 0.4057 1.4497 41594TIP3 OH281355 1.427 6.934 4.815 -0.7571 -0.7709 0.3961 41594TIP3 H181356 1.438 6.999 4.746 1.2413 -1.3149 0.1410 41594TIP3 H281357 1.424 6.985 4.896 -0.6522 -0.2789 0.0952 41595TIP3 OH281358 8.992 6.375 11.869 -0.1426 -0.0981 0.4635 41595TIP3 H181359 9.043 6.329 11.936 0.4421 -1.0291 -0.6025 41595TIP3 H281360 8.989 6.466 11.901 -0.3950 -0.6224 2.0430 41596TIP3 OH281361 7.665 7.343 11.215 0.5530 0.2156 0.1965 41596TIP3 H181362 7.651 7.368 11.123 -0.2321 -0.8670 0.0039 41596TIP3 H281363 7.639 7.251 11.219 -0.0074 0.4188 1.6434 41597TIP3 OH281364 9.147 3.137 0.179 0.2612 -0.2489 0.6795 41597TIP3 H181365 9.171 3.063 0.123 0.0124 -0.4519 0.8442 41597TIP3 H281366 9.228 3.187 0.187 -0.2049 1.1089 -1.8417 41598TIP3 OH281367 3.353 11.391 11.003 -1.1770 -0.0777 -0.4249 41598TIP3 H181368 3.428 11.420 11.055 -1.3216 2.8406 -1.6765 41598TIP3 H281369 3.304 11.334 11.063 -0.3676 1.6298 2.0256 41599TIP3 OH281370 5.215 7.285 13.153 -0.3193 0.0477 0.1002 41599TIP3 H181371 5.153 7.215 13.173 -2.8965 2.6272 2.0275 41599TIP3 H281372 5.290 7.268 13.209 -0.1459 -1.9734 -0.6694 41600TIP3 OH281373 4.936 4.507 4.750 -0.6198 -0.3927 1.0939 41600TIP3 H181374 4.850 4.485 4.786 -0.3930 -2.2962 0.5836 41600TIP3 H281375 4.992 4.434 4.774 0.3988 -0.0812 -0.1682 41601TIP3 OH281376 7.916 5.712 3.461 -0.0562 -0.5849 0.4897 41601TIP3 H181377 7.917 5.619 3.439 0.1892 -0.9627 1.9593 41601TIP3 H281378 8.003 5.728 3.498 -0.2070 0.1557 0.5358 41602TIP3 OH281379 5.196 5.618 10.986 -0.0494 0.1303 -0.1154 41602TIP3 H181380 5.236 5.633 11.072 1.3571 -0.2382 -0.6715 41602TIP3 H281381 5.102 5.617 11.003 0.1847 0.4535 1.3551 41603TIP3 OH281382 8.777 9.495 10.560 0.0770 -0.2287 -0.1403 41603TIP3 H181383 8.720 9.509 10.636 -0.5628 -2.8438 -0.0115 41603TIP3 H281384 8.865 9.513 10.592 -0.2039 -1.0955 1.2267 41604TIP3 OH281385 8.013 4.510 3.324 -0.3510 0.4529 0.3580 41604TIP3 H181386 8.024 4.538 3.233 1.8562 0.9310 0.7034 41604TIP3 H281387 8.084 4.447 3.337 -2.2320 -1.6602 1.0303 41605TIP3 OH281388 7.539 2.460 0.377 -0.1113 0.2758 0.2716 41605TIP3 H181389 7.609 2.500 0.326 1.0469 -2.4987 -0.4910 41605TIP3 H281390 7.579 2.441 0.462 -0.0276 -0.9176 -0.0168 41606TIP3 OH281391 5.260 11.423 4.269 -0.7798 -0.1471 -0.0015 41606TIP3 H181392 5.338 11.400 4.218 -0.7006 -1.9895 0.8678 41606TIP3 H281393 5.288 11.420 4.360 -1.6133 0.2542 0.2847 41607TIP3 OH281394 3.594 9.375 4.846 -0.4466 0.3017 0.3947 41607TIP3 H181395 3.596 9.462 4.885 -1.4159 0.8091 -0.6074 41607TIP3 H281396 3.671 9.330 4.881 0.5964 1.8794 0.2072 41608TIP3 OH281397 2.748 11.396 0.222 -0.0824 -0.2211 -0.4563 41608TIP3 H181398 2.794 11.473 0.189 -1.5967 -0.1818 -2.6856 41608TIP3 H281399 2.662 11.399 0.180 -0.8483 -2.1809 0.8038 41609TIP3 OH281400 8.349 3.151 3.049 0.8899 -0.1377 -0.1242 41609TIP3 H181401 8.304 3.233 3.034 -0.2355 -0.6967 0.1111 41609TIP3 H281402 8.442 3.175 3.057 0.4127 1.3166 1.6012 41610TIP3 OH281403 7.035 10.605 10.702 -0.9513 -0.1612 0.1228 41610TIP3 H181404 7.124 10.577 10.677 -0.2709 2.2404 -0.3636 41610TIP3 H281405 6.979 10.573 10.631 -0.6976 -2.5198 0.8869 41611TIP3 OH281406 5.881 6.451 4.834 0.1945 -0.2254 -0.0052 41611TIP3 H181407 5.907 6.449 4.742 0.9008 -0.2051 0.1862 41611TIP3 H281408 5.924 6.529 4.869 -0.1391 -0.1863 0.3271 41612TIP3 OH281409 2.583 2.995 1.765 0.5399 -0.0579 0.1908 41612TIP3 H181410 2.531 2.937 1.709 1.0752 0.3242 -0.7194 41612TIP3 H281411 2.605 3.069 1.708 -0.9715 1.5636 1.5748 41613TIP3 OH281412 3.811 9.026 2.457 -0.0454 0.8660 -0.7588 41613TIP3 H181413 3.852 9.093 2.513 0.7416 1.0375 -1.5195 41613TIP3 H281414 3.838 9.049 2.369 2.9139 -2.1854 -0.8743 41614TIP3 OH281415 7.433 7.235 4.062 -0.3831 -1.4071 -0.0245 41614TIP3 H181416 7.463 7.325 4.056 -1.9291 -0.6945 1.7853 41614TIP3 H281417 7.461 7.206 4.149 -0.6368 -2.3853 -0.2550 41615TIP3 OH281418 6.018 5.738 4.127 0.1503 -0.1556 0.0558 41615TIP3 H181419 5.996 5.661 4.179 0.4537 -0.7844 -0.7156 41615TIP3 H281420 6.066 5.703 4.052 2.5779 1.0111 0.9607 41616TIP3 OH281421 6.943 2.642 3.889 -0.0330 0.0064 0.0929 41616TIP3 H181422 6.924 2.729 3.855 -1.2824 0.0269 0.7720 41616TIP3 H281423 7.028 2.651 3.932 1.3492 0.0961 -2.4668 41617TIP3 OH281424 1.613 11.485 12.088 -0.4790 -0.0804 0.3796 41617TIP3 H181425 1.592 11.569 12.046 -1.0385 -0.5225 -0.2444 41617TIP3 H281426 1.708 11.477 12.078 -0.7124 -0.7717 -2.0353 41618TIP3 OH281427 6.455 6.933 2.143 -0.3326 0.2077 -0.3278 41618TIP3 H181428 6.385 6.994 2.168 -0.5876 0.5549 -1.7617 41618TIP3 H281429 6.429 6.903 2.055 0.5296 -0.8669 -0.2247 41619TIP3 OH281430 7.894 5.287 1.270 0.3233 -0.2096 0.4239 41619TIP3 H181431 7.941 5.235 1.336 -0.0565 -1.6819 -0.4155 41619TIP3 H281432 7.963 5.316 1.210 0.8221 1.9789 1.9128 41620TIP3 OH281433 5.464 7.763 0.252 -0.1364 0.5604 0.0313 41620TIP3 H181434 5.456 7.831 0.319 0.9370 1.6796 -0.9335 41620TIP3 H281435 5.375 7.754 0.217 -0.8432 -0.4382 1.9118 41621TIP3 OH281436 0.289 9.209 2.673 -0.2331 -0.4646 -0.3572 41621TIP3 H181437 0.204 9.178 2.642 -0.5311 -0.1890 0.1653 41621TIP3 H281438 0.352 9.177 2.608 -0.6569 -1.2316 -0.3988 41622TIP3 OH281439 7.509 0.940 0.321 -0.0001 0.0352 -0.0608 41622TIP3 H181440 7.480 0.968 0.408 -0.3200 1.1492 -0.5077 41622TIP3 H281441 7.475 1.007 0.261 2.3780 0.7287 -0.7605 41623TIP3 OH281442 7.191 0.526 2.670 -0.1128 -0.2748 -0.0019 41623TIP3 H181443 7.100 0.528 2.701 -0.9573 0.0620 -2.3177 41623TIP3 H281444 7.222 0.615 2.681 -0.7202 0.0680 -0.9216 41624TIP3 OH281445 5.249 10.615 2.371 -0.5613 -0.3623 0.6418 41624TIP3 H181446 5.208 10.602 2.285 -1.3547 -0.1763 0.9806 41624TIP3 H281447 5.314 10.684 2.356 -2.2286 1.3048 0.6350 41625TIP3 OH281448 10.867 10.215 10.041 -0.5266 -0.5518 -0.4512 41625TIP3 H181449 10.875 10.226 9.946 -2.0896 -2.0386 -0.8180 41625TIP3 H281450 10.934 10.273 10.078 -0.6431 0.9599 -2.4089 41626TIP3 OH281451 3.150 4.381 13.379 -0.0225 -0.0301 -0.0321 41626TIP3 H181452 3.159 4.308 13.440 0.8884 -1.3593 -1.6784 41626TIP3 H281453 3.174 4.345 13.294 0.6691 2.2496 -0.8896 41627TIP3 OH281454 8.269 6.149 0.250 0.6648 0.0692 -0.1683 41627TIP3 H181455 8.222 6.140 0.333 -0.1877 -0.7929 -0.7157 41627TIP3 H281456 8.230 6.226 0.209 -0.7806 -1.0060 -0.9025 41628TIP3 OH281457 11.211 3.320 5.131 -0.3284 0.0308 0.4445 41628TIP3 H181458 11.189 3.358 5.216 -1.2762 0.7599 -0.1087 41628TIP3 H281459 11.260 3.389 5.086 1.1638 -0.7579 0.8028 41629TIP3 OH281460 1.859 4.548 2.200 -0.0429 -0.0622 0.1557 41629TIP3 H181461 1.909 4.629 2.208 -0.4636 0.2847 -0.5875 41629TIP3 H281462 1.821 4.553 2.112 2.5389 -2.5385 -1.2856 41630TIP3 OH281463 7.992 9.748 4.869 -0.4597 -0.8832 -0.3764 41630TIP3 H181464 7.897 9.738 4.876 -0.6703 0.6383 -0.7109 41630TIP3 H281465 8.006 9.789 4.783 0.4668 -0.8071 -0.2022 41631TIP3 OH281466 11.202 11.201 13.137 -0.0400 -0.0828 -0.1036 41631TIP3 H181467 11.136 11.184 13.204 -0.0686 1.0117 0.1646 41631TIP3 H281468 11.259 11.124 13.140 0.8176 0.5597 2.2091 41632TIP3 OH281469 2.889 0.911 0.974 0.1466 0.1431 -0.2453 41632TIP3 H181470 2.951 0.922 0.902 -0.2506 -0.4843 -0.6885 41632TIP3 H281471 2.830 0.986 0.967 1.9094 1.8001 1.2955 41633TIP3 OH281472 3.434 0.233 2.680 0.5132 -0.2806 0.4091 41633TIP3 H181473 3.387 0.301 2.728 -0.1672 0.3109 -1.0188 41633TIP3 H281474 3.414 0.152 2.726 0.8092 0.3923 1.7625 41634TIP3 OH281475 5.168 8.591 12.147 -0.2605 -0.2584 0.3095 41634TIP3 H181476 5.162 8.672 12.096 0.8509 0.6998 1.6229 41634TIP3 H281477 5.204 8.527 12.086 1.1913 0.8907 -0.0989 41635TIP3 OH281478 7.086 6.299 3.449 -0.6284 -0.2626 -0.1310 41635TIP3 H181479 7.124 6.222 3.407 -1.2520 -0.5964 -0.1008 41635TIP3 H281480 7.160 6.357 3.465 -0.3931 -0.0101 -1.9183 41636TIP3 OH281481 10.080 0.947 3.511 0.2141 -0.1770 -0.0681 41636TIP3 H181482 10.042 0.859 3.509 -1.4840 0.3306 2.8540 41636TIP3 H281483 10.064 0.982 3.424 0.3606 -2.5103 -1.1134 41637TIP3 OH281484 2.298 4.355 13.116 0.7648 -0.0134 -0.1677 41637TIP3 H181485 2.301 4.404 13.198 1.5085 -1.0629 0.4731 41637TIP3 H281486 2.345 4.274 13.136 1.5778 0.0099 -1.8375 41638TIP3 OH281487 8.585 6.825 10.953 0.2381 0.4272 -0.7152 41638TIP3 H181488 8.667 6.865 10.981 1.3075 -0.0511 -2.9288 41638TIP3 H281489 8.517 6.877 10.995 1.6453 1.5488 0.2730 41639TIP3 OH281490 6.516 7.180 2.971 -0.0030 0.1129 -0.6324 41639TIP3 H181491 6.562 7.240 2.913 -0.9098 -0.3653 -1.8930 41639TIP3 H281492 6.425 7.183 2.941 -0.1239 -1.6513 -0.5468 41640TIP3 OH281493 7.033 8.608 1.853 -0.7519 0.0337 0.4872 41640TIP3 H181494 7.063 8.572 1.770 0.7308 0.3063 0.8786 41640TIP3 H281495 7.037 8.703 1.840 -2.5643 0.0918 0.1785 41641TIP3 OH281496 0.123 3.030 12.176 0.2539 -0.3553 0.5034 41641TIP3 H181497 0.158 2.942 12.163 0.7649 -0.3286 1.5894 41641TIP3 H281498 0.097 3.032 12.268 -0.7922 0.2752 0.2119 41642TIP3 OH281499 0.644 10.119 9.287 -0.2270 -0.1851 0.1089 41642TIP3 H181500 0.650 10.112 9.383 3.6496 1.3486 0.2006 41642TIP3 H281501 0.698 10.047 9.255 0.6852 0.8328 -0.7372 41643TIP3 OH281502 6.095 4.404 2.318 -0.1178 0.0348 -0.4799 41643TIP3 H181503 6.027 4.420 2.383 1.0286 1.4667 0.4624 41643TIP3 H281504 6.123 4.314 2.333 -1.3974 -0.3824 -0.5130 41644TIP3 OH281505 10.367 7.228 9.562 -0.0842 0.0052 0.4135 41644TIP3 H181506 10.298 7.170 9.530 -1.1798 1.4673 0.0133 41644TIP3 H281507 10.433 7.226 9.493 0.1808 -1.2218 0.6878 41645TIP3 OH281508 9.306 4.386 1.075 0.0834 0.2188 -0.4543 41645TIP3 H181509 9.352 4.381 0.991 1.5493 -0.7395 0.3560 41645TIP3 H281510 9.355 4.450 1.125 -0.9236 0.9593 -0.3866 41646TIP3 OH281511 8.498 11.017 0.976 0.1240 -0.3376 -0.1235 41646TIP3 H181512 8.520 11.098 0.930 1.3689 0.0371 1.0554 41646TIP3 H281513 8.423 11.040 1.031 -0.7194 -0.5143 -1.1733 41647TIP3 OH281514 7.289 9.846 11.644 -0.2522 0.2263 -0.8587 41647TIP3 H181515 7.357 9.910 11.664 -0.6101 -0.2508 2.3533 41647TIP3 H281516 7.338 9.764 11.631 -0.1269 -0.0144 0.9480 41648TIP3 OH281517 8.112 2.548 1.189 0.0123 -0.3012 0.0774 41648TIP3 H181518 8.040 2.492 1.157 0.4715 -0.1614 -1.2511 41648TIP3 H281519 8.169 2.488 1.237 -0.8475 -0.4661 0.9174 41649TIP3 OH281520 0.873 0.550 1.457 0.1023 -0.1503 0.6243 41649TIP3 H181521 0.924 0.605 1.517 1.2601 -0.7704 0.2356 41649TIP3 H281522 0.938 0.496 1.413 -0.7764 -0.0573 -0.8482 41650TIP3 OH281523 3.345 5.002 3.681 -0.1646 -0.3424 -0.0850 41650TIP3 H181524 3.337 5.048 3.765 1.2825 0.0095 -0.1044 41650TIP3 H281525 3.306 5.061 3.617 -0.2871 -0.1148 0.2003 41651TIP3 OH281526 2.599 7.154 1.443 -0.3053 -0.0226 -0.3410 41651TIP3 H181527 2.517 7.178 1.486 -0.7758 -0.1168 -1.1456 41651TIP3 H281528 2.657 7.228 1.457 -0.6298 0.1694 -0.0037 41652TIP3 OH281529 7.712 5.969 1.743 0.1174 0.3321 -0.1737 41652TIP3 H181530 7.633 6.012 1.712 1.4235 1.7044 -1.7198 41652TIP3 H281531 7.680 5.908 1.811 -2.1703 1.1958 -0.3766 41653TIP3 OH281532 6.685 9.401 4.370 0.1895 0.1052 -0.1886 41653TIP3 H181533 6.689 9.339 4.443 -0.6307 0.4416 0.1575 41653TIP3 H281534 6.628 9.471 4.402 -0.6565 -0.0184 -1.3536 41654TIP3 OH281535 1.070 5.823 1.270 -0.4889 0.2180 -0.0106 41654TIP3 H181536 1.084 5.729 1.260 1.9799 0.5823 -0.5597 41654TIP3 H281537 1.152 5.856 1.307 -1.3963 2.1412 0.4214 41655TIP3 OH281538 7.945 1.006 2.952 0.2986 -0.1326 -0.0800 41655TIP3 H181539 7.919 0.969 3.036 -0.1104 -0.0127 -0.1498 41655TIP3 H281540 7.953 1.100 2.969 -0.3129 -0.0389 -0.3023 41656TIP3 OH281541 10.793 2.839 3.293 0.1522 -0.3116 0.1727 41656TIP3 H181542 10.876 2.824 3.248 0.6337 0.0779 0.9060 41656TIP3 H281543 10.801 2.789 3.375 0.1354 0.6401 0.7682 41657TIP3 OH281544 8.952 5.861 1.239 -0.6787 0.1868 -1.0091 41657TIP3 H181545 8.885 5.929 1.247 -0.3800 0.2528 1.6903 41657TIP3 H281546 8.917 5.800 1.174 -1.3436 2.4079 -2.8609 41658TIP3 OH281547 8.755 5.840 11.398 -0.0196 -0.0005 0.0806 41658TIP3 H181548 8.783 5.805 11.483 0.6987 -0.5175 -0.3645 41658TIP3 H281549 8.824 5.816 11.337 -0.5192 0.3826 -0.6631 41659TIP3 OH281550 1.566 10.972 13.149 0.6437 -0.1774 -0.0551 41659TIP3 H181551 1.655 10.988 13.117 0.7321 -0.7852 -0.1227 41659TIP3 H281552 1.543 11.053 13.195 0.6573 0.5667 -1.2982 41660TIP3 OH281553 2.050 0.762 11.831 0.4932 -0.0577 -0.4830 41660TIP3 H181554 2.106 0.836 11.855 -0.1574 -0.3297 2.1515 41660TIP3 H281555 1.968 0.802 11.802 1.1139 0.2765 -1.8404 41661TIP3 OH281556 11.032 2.810 3.158 -0.0780 -0.1260 -0.1522 41661TIP3 H181557 11.105 2.839 3.103 0.0605 -1.4019 -0.6639 41661TIP3 H281558 11.068 2.737 3.209 -1.0482 -0.9099 -0.5681 41662TIP3 OH281559 3.715 5.893 1.748 0.0168 0.2373 0.2299 41662TIP3 H181560 3.621 5.884 1.763 -0.1513 -1.4896 -1.4043 41662TIP3 H281561 3.724 5.979 1.707 -0.5854 1.1375 1.8907 41663TIP3 OH281562 7.580 6.342 1.722 -0.6189 0.3008 -0.5603 41663TIP3 H181563 7.515 6.284 1.682 0.3138 -1.1152 -0.0873 41663TIP3 H281564 7.589 6.309 1.811 1.4917 -0.1967 -0.9132 41664TIP3 OH281565 10.318 9.213 2.206 0.1245 0.2053 -0.1648 41664TIP3 H181566 10.292 9.303 2.228 0.2111 0.0346 0.6914 41664TIP3 H281567 10.285 9.199 2.118 1.1767 1.4986 -0.8068 41665TIP3 OH281568 6.835 10.600 3.794 0.0465 0.3035 0.3116 41665TIP3 H181569 6.891 10.612 3.717 -1.3700 1.4438 -0.5757 41665TIP3 H281570 6.809 10.508 3.791 0.6362 0.1462 -0.1104 41666TIP3 OH281571 6.884 5.485 4.335 0.4041 0.5469 -0.8128 41666TIP3 H181572 6.794 5.503 4.361 -0.3112 0.1276 -2.8614 41666TIP3 H281573 6.898 5.394 4.358 -0.1698 0.2202 -1.7258 41667TIP3 OH281574 6.857 10.088 12.593 -0.2068 0.2047 -0.2780 41667TIP3 H181575 6.836 10.097 12.686 -0.7923 1.2122 -0.4887 41667TIP3 H281576 6.929 10.149 12.578 0.2489 -0.3565 -0.3736 41668TIP3 OH281577 10.661 10.787 2.346 -0.2471 -0.6105 -0.4255 41668TIP3 H181578 10.667 10.860 2.285 3.5060 -0.8696 -0.6089 41668TIP3 H281579 10.644 10.710 2.291 -0.3108 -0.3793 -0.7286 41669TIP3 OH281580 11.335 6.526 4.237 0.1460 -0.0864 0.2734 41669TIP3 H181581 11.372 6.582 4.305 2.1656 -1.7179 0.6486 41669TIP3 H281582 11.338 6.438 4.275 0.1781 -0.8778 -1.4520 41670TIP3 OH281583 5.064 11.132 11.658 0.0615 0.1871 -0.3181 41670TIP3 H181584 4.978 11.175 11.664 0.3418 0.5699 1.2903 41670TIP3 H281585 5.060 11.083 11.576 -1.3642 0.9162 -0.7197 41671TIP3 OH281586 6.226 7.295 3.639 0.1739 0.3797 0.4200 41671TIP3 H181587 6.172 7.331 3.708 -0.4331 1.0396 -0.3838 41671TIP3 H281588 6.174 7.223 3.602 -0.0359 0.8093 -0.1410 41672TIP3 OH281589 11.610 5.112 13.201 0.7358 -0.1244 0.2004 41672TIP3 H181590 11.574 5.031 13.167 1.5897 0.0759 -1.2960 41672TIP3 H281591 11.548 5.180 13.174 0.7473 -0.1146 0.1978 41673TIP3 OH281592 7.403 9.030 4.508 0.0674 0.1198 -0.0044 41673TIP3 H181593 7.453 9.013 4.588 -0.6268 -0.1902 0.3734 41673TIP3 H281594 7.465 9.073 4.449 0.2736 1.4519 1.1278 41674TIP3 OH281595 11.000 9.643 3.249 -0.2729 -0.2528 0.3179 41674TIP3 H181596 10.989 9.614 3.340 -0.5054 -0.2574 0.2884 41674TIP3 H281597 11.018 9.563 3.200 -1.0387 -0.3681 0.2161 41675TIP3 OH281598 9.939 8.505 11.088 0.3923 0.1873 -0.2289 41675TIP3 H181599 9.874 8.543 11.147 -0.4933 -1.1052 -0.3304 41675TIP3 H281600 9.964 8.423 11.130 -0.9796 -1.2545 -2.0360 41676TIP3 OH281601 10.548 0.810 12.629 0.3556 0.3781 -0.1515 41676TIP3 H181602 10.467 0.761 12.613 -0.8872 2.3911 -0.4757 41676TIP3 H281603 10.568 0.793 12.721 -0.6722 0.1509 0.0485 41677TIP3 OH281604 2.092 3.112 10.757 -0.1692 -0.0369 0.2613 41677TIP3 H181605 2.149 3.089 10.830 -1.7411 -1.1720 1.1864 41677TIP3 H281606 2.060 3.200 10.779 -0.2815 -0.1893 0.7261 41678TIP3 OH281607 6.057 7.048 3.604 0.4903 0.4379 0.0670 41678TIP3 H181608 5.976 7.051 3.553 0.7969 -0.4245 -0.4873 41678TIP3 H281609 6.113 6.986 3.558 0.4838 -1.0029 1.8722 41679TIP3 OH281610 1.588 1.691 1.459 -0.1363 -0.0312 0.0210 41679TIP3 H181611 1.664 1.747 1.441 0.6991 -0.8897 0.7280 41679TIP3 H281612 1.579 1.694 1.555 -0.1785 -0.9571 0.0540 41680TIP3 OH281613 7.359 9.606 1.388 -0.4046 0.3129 0.5479 41680TIP3 H181614 7.432 9.624 1.448 0.3175 -0.6092 -0.0202 41680TIP3 H281615 7.293 9.564 1.443 0.7587 -1.6802 0.5136 41681TIP3 OH281616 5.968 9.285 4.451 -0.2420 -0.0347 0.7152 41681TIP3 H181617 5.875 9.305 4.443 -0.4404 -1.1781 -0.1333 41681TIP3 H281618 5.991 9.307 4.541 -1.5120 -0.4516 1.1512 41682TIP3 OH281619 5.660 11.430 1.911 0.0130 -0.5711 -0.4947 41682TIP3 H181620 5.677 11.431 2.006 -1.4081 2.7531 -0.1294 41682TIP3 H281621 5.719 11.362 1.877 2.9379 0.2649 2.3725 41683TIP3 OH281622 11.424 9.940 4.277 -0.0897 0.1528 0.2713 41683TIP3 H181623 11.497 9.929 4.338 -0.6201 1.9843 1.3154 41683TIP3 H281624 11.348 9.907 4.325 -0.5554 1.8515 0.7724 41684TIP3 OH281625 5.128 7.839 4.360 -0.9862 -0.5651 0.4202 41684TIP3 H181626 5.070 7.812 4.288 -0.5461 -1.4864 0.3992 41684TIP3 H281627 5.071 7.848 4.436 -1.5961 1.1811 -0.1889 41685TIP3 OH281628 1.077 2.316 13.511 0.1614 -0.0763 0.0414 41685TIP3 H181629 1.113 2.360 13.434 -2.2599 1.1775 -0.4905 41685TIP3 H281630 1.105 2.371 13.585 2.0039 -0.9636 0.0599 41686TIP3 OH281631 6.463 10.079 1.963 -0.2057 -0.2004 0.6133 41686TIP3 H181632 6.422 9.995 1.938 1.8335 -1.3849 1.0403 41686TIP3 H281633 6.557 10.061 1.961 0.2352 1.6058 2.4073 41687TIP3 OH281634 3.737 8.355 1.340 0.2932 0.3151 -0.2918 41687TIP3 H181635 3.770 8.443 1.359 0.3935 0.1022 0.5589 41687TIP3 H281636 3.652 8.351 1.384 0.1576 0.0889 -0.5743 41688TIP3 OH281637 4.870 0.037 13.100 0.1979 -0.1563 0.0533 41688TIP3 H181638 4.823 0.069 13.023 -0.9644 0.1168 0.8434 41688TIP3 H281639 4.960 0.023 13.070 -0.0469 0.6993 -1.1440 41689TIP3 OH281640 10.160 1.513 1.156 -0.0679 0.2794 0.2829 41689TIP3 H181641 10.168 1.520 1.251 -0.2184 0.6372 0.2702 41689TIP3 H281642 10.250 1.502 1.125 0.1140 1.4360 0.3652 41690TIP3 OH281643 4.605 10.033 1.768 0.0902 -0.4660 -0.0770 41690TIP3 H181644 4.600 9.954 1.714 0.5330 -1.7555 1.6742 41690TIP3 H281645 4.522 10.036 1.814 0.9654 -1.3174 1.6563 41691TIP3 OH281646 3.189 3.490 1.350 -0.3560 0.0549 -0.1518 41691TIP3 H181647 3.179 3.552 1.422 -0.4677 -0.2982 0.1324 41691TIP3 H281648 3.107 3.442 1.347 -0.3941 0.1430 -0.5851 41692TIP3 OH281649 8.250 10.875 12.913 -0.1955 -0.2955 -0.0534 41692TIP3 H181650 8.238 10.931 12.836 -1.0586 0.3534 0.5388 41692TIP3 H281651 8.239 10.934 12.988 0.4581 -0.9537 0.5731 41693TIP3 OH281652 5.983 2.130 2.626 0.6657 0.5530 0.2416 41693TIP3 H181653 6.079 2.129 2.618 0.5671 2.3829 -2.4025 41693TIP3 H281654 5.966 2.193 2.696 1.4692 4.7835 -2.9935 41694TIP3 OH281655 2.674 7.818 2.086 -0.3151 -0.2334 -0.3593 41694TIP3 H181656 2.691 7.908 2.113 0.2833 -0.6425 0.6879 41694TIP3 H281657 2.658 7.824 1.992 4.1331 0.5018 -1.2981 41695TIP3 OH281658 9.132 1.555 1.170 0.0924 -0.4559 0.4430 41695TIP3 H181659 9.096 1.467 1.157 0.8965 -0.9239 1.2700 41695TIP3 H281660 9.099 1.606 1.096 -1.9289 -0.9683 0.9298 41696TIP3 OH281661 7.367 1.877 10.799 0.7176 0.4323 0.0336 41696TIP3 H181662 7.379 1.935 10.875 -0.0445 1.0994 -0.3485 41696TIP3 H281663 7.279 1.840 10.810 1.0257 -0.3329 0.0396 41697TIP3 OH281664 6.809 6.480 0.370 0.0315 -0.6180 -0.2790 41697TIP3 H181665 6.740 6.432 0.414 -1.8401 0.0361 -2.3145 41697TIP3 H281666 6.868 6.412 0.336 1.6763 -1.1310 3.1971 41698TIP3 OH281667 0.703 1.892 3.519 0.1128 -0.2708 0.2215 41698TIP3 H181668 0.686 1.798 3.506 2.0241 -0.4078 -1.9785 41698TIP3 H281669 0.765 1.894 3.592 1.7628 -0.9798 -1.0867 41699TIP3 OH281670 10.790 9.626 11.604 -0.0908 0.1197 -0.1285 41699TIP3 H181671 10.761 9.703 11.653 0.0868 -0.3015 0.6582 41699TIP3 H281672 10.716 9.565 11.611 -0.2369 0.2188 -0.7614 41700TIP3 OH281673 3.513 9.722 4.713 -0.4462 0.1595 0.1611 41700TIP3 H181674 3.457 9.784 4.760 0.5354 0.4654 0.9731 41700TIP3 H281675 3.561 9.676 4.782 0.2096 -0.1803 -0.5011 41701TIP3 OH281676 6.878 3.007 3.401 0.3072 0.4260 -0.3285 41701TIP3 H181677 6.918 2.987 3.485 -2.2710 0.8822 1.1169 41701TIP3 H281678 6.923 2.950 3.338 1.7087 -0.5427 1.4654 41702TIP3 OH281679 0.865 0.435 3.767 -0.9270 0.4866 -0.0382 41702TIP3 H181680 0.892 0.350 3.731 -0.2502 0.0795 1.3727 41702TIP3 H281681 0.934 0.458 3.829 -1.8517 1.3329 0.7109 41703TIP3 OH281682 6.491 8.528 4.056 0.0770 -0.1046 0.0792 41703TIP3 H181683 6.540 8.597 4.013 1.6409 0.7091 2.9504 41703TIP3 H281684 6.423 8.504 3.992 1.0119 2.2890 -1.9848 41704TIP3 OH281685 7.502 11.034 11.044 -0.1478 0.4890 -0.1581 41704TIP3 H181686 7.462 10.960 10.999 -0.3260 1.2181 -1.2266 41704TIP3 H281687 7.428 11.086 11.076 -0.0422 0.6964 -0.2436 41705TIP3 OH281688 6.347 0.640 4.257 0.2990 -0.0698 -0.4795 41705TIP3 H181689 6.355 0.715 4.316 -1.4500 0.0880 -0.3934 41705TIP3 H281690 6.276 0.588 4.294 0.1849 -0.7578 -1.6239 41706TIP3 OH281691 4.401 11.475 3.029 0.0465 -0.6484 -0.4556 41706TIP3 H181692 4.455 11.476 2.951 0.8307 1.7166 0.0154 41706TIP3 H281693 4.415 11.562 3.068 -1.8414 -1.0364 1.2376 41707TIP3 OH281694 3.337 7.693 1.665 -0.2093 -0.7394 -0.0502 41707TIP3 H181695 3.363 7.624 1.726 -0.4592 -0.7450 0.0530 41707TIP3 H281696 3.243 7.681 1.654 -0.6297 0.7466 1.4578 41708TIP3 OH281697 8.087 4.863 4.529 -0.1614 0.3988 -0.6986 41708TIP3 H181698 8.124 4.936 4.480 1.2774 0.3256 0.2178 41708TIP3 H281699 8.020 4.903 4.585 0.2166 0.9201 -0.6166 41709TIP3 OH281700 11.121 0.935 12.525 -0.1479 0.9566 0.4754 41709TIP3 H181701 11.064 1.012 12.533 0.0438 1.3174 -1.2174 41709TIP3 H281702 11.094 0.878 12.597 -3.3223 0.7180 -0.7361 41710TIP3 OH281703 6.006 1.137 5.092 0.1771 -0.4243 -0.6783 41710TIP3 H181704 5.947 1.062 5.098 0.2125 -0.3280 1.8136 41710TIP3 H281705 5.948 1.213 5.082 0.0107 -0.5603 -0.7394 41711TIP3 OH281706 0.101 1.157 4.460 0.2596 0.6250 0.3579 41711TIP3 H181707 0.020 1.198 4.429 -0.6150 -0.0675 1.6265 41711TIP3 H281708 0.076 1.117 4.544 1.4667 -1.1813 -0.1086 41712TIP3 OH281709 8.406 8.898 5.186 0.0414 0.0774 0.1120 41712TIP3 H181710 8.433 8.806 5.182 -0.8667 -0.1712 -0.6700 41712TIP3 H281711 8.343 8.902 5.258 -1.8692 -0.4897 -1.4255 41713TIP3 OH281712 4.432 10.783 2.159 -0.5520 0.7127 0.6812 41713TIP3 H181713 4.489 10.727 2.212 -0.4677 -0.7997 -0.9072 41713TIP3 H281714 4.492 10.828 2.100 -0.8601 0.0490 -0.1621 41714TIP3 OH281715 6.086 9.405 5.146 -0.0044 0.1102 -0.0499 41714TIP3 H181716 6.084 9.343 5.219 1.2432 1.1289 0.8963 41714TIP3 H281717 6.156 9.372 5.089 -1.5995 -1.2313 -1.3749 41715TIP3 OH281718 2.695 1.139 0.233 0.0332 -0.1247 0.4295 41715TIP3 H181719 2.615 1.190 0.218 0.2040 0.3881 1.2021 41715TIP3 H281720 2.683 1.061 0.180 -0.5245 0.4200 -0.2786 41716TIP3 OH281721 2.269 0.323 12.012 0.1461 -0.7310 0.1318 41716TIP3 H181722 2.348 0.317 12.065 1.5879 1.3399 -1.5933 41716TIP3 H281723 2.217 0.392 12.055 0.1621 -0.7822 0.2321 41717TIP3 OH281724 8.238 8.091 11.658 -0.0613 -0.1573 -0.1537 41717TIP3 H181725 8.200 8.176 11.634 1.3495 0.2119 -1.1540 41717TIP3 H281726 8.165 8.044 11.699 -1.0762 1.2415 -0.2652 41718TIP3 OH281727 7.174 0.736 2.973 -0.2576 0.0019 -0.2484 41718TIP3 H181728 7.108 0.741 3.042 -1.1510 0.8862 -1.1345 41718TIP3 H281729 7.246 0.687 3.012 -0.9092 0.1334 1.1696 41719TIP3 OH281730 10.196 9.196 9.328 -0.1822 0.4352 -0.4954 41719TIP3 H181731 10.158 9.191 9.416 0.8548 -1.3821 -0.1211 41719TIP3 H281732 10.251 9.275 9.330 1.7220 -0.8455 1.2985 41720TIP3 OH281733 3.262 8.196 4.005 0.2335 0.0808 -0.1135 41720TIP3 H181734 3.251 8.109 3.968 1.2927 -0.0279 -0.2067 41720TIP3 H281735 3.349 8.194 4.045 0.0002 0.8871 0.4667 41721TIP3 OH281736 2.086 5.127 3.575 0.0341 0.1305 0.3052 41721TIP3 H181737 2.144 5.156 3.505 0.8162 -0.1234 0.8434 41721TIP3 H281738 2.025 5.068 3.532 1.2592 -0.9835 0.0373 41722TIP3 OH281739 6.619 9.932 12.968 0.3482 0.5278 -0.7697 41722TIP3 H181740 6.641 9.843 12.993 -0.3692 0.1720 -1.3437 41722TIP3 H281741 6.605 9.928 12.873 -0.2718 1.1182 -0.7154 41723TIP3 OH281742 9.901 0.861 10.740 -0.0987 -0.6530 -0.2738 41723TIP3 H181743 9.903 0.907 10.655 0.6029 -2.4273 -1.2754 41723TIP3 H281744 9.910 0.931 10.805 0.4072 0.6765 -1.6942 41724TIP3 OH281745 6.666 9.380 4.980 -0.1736 0.1590 -0.1264 41724TIP3 H181746 6.609 9.314 5.019 -1.0230 1.2598 0.5834 41724TIP3 H281747 6.719 9.333 4.916 2.2072 -2.0780 3.1593 41725TIP3 OH281748 7.681 11.186 3.796 0.0138 0.6028 0.0665 41725TIP3 H181749 7.618 11.169 3.725 0.2429 2.5338 -0.6716 41725TIP3 H281750 7.760 11.215 3.751 0.7508 0.2011 1.0753 41726TIP3 OH281751 2.161 0.431 2.902 -0.5038 0.4124 0.9747 41726TIP3 H181752 2.091 0.381 2.944 0.6855 -0.8260 1.5451 41726TIP3 H281753 2.199 0.371 2.839 -0.1567 1.1875 0.4352 41727TIP3 OH281754 8.782 10.224 3.654 0.4295 -0.4030 0.0811 41727TIP3 H181755 8.723 10.265 3.591 0.0606 1.1649 1.3920 41727TIP3 H281756 8.782 10.132 3.629 -0.4244 0.0113 -1.6285 41728TIP3 OH281757 4.712 11.352 9.645 -0.1911 -0.1941 0.2598 41728TIP3 H181758 4.762 11.289 9.593 -0.5276 -0.2093 -0.0475 41728TIP3 H281759 4.701 11.310 9.730 -0.1927 -0.4398 0.1373 41729TIP3 OH281760 11.155 0.975 9.015 0.4046 0.1355 -0.5627 41729TIP3 H181761 11.075 1.026 9.007 1.2352 1.8644 1.1970 41729TIP3 H281762 11.216 1.014 8.952 1.7073 2.9149 2.1429 41730TIP3 OH281763 2.766 9.287 4.995 0.4479 -0.0704 -0.3467 41730TIP3 H181764 2.788 9.365 4.944 0.5449 -0.8595 -1.5616 41730TIP3 H281765 2.670 9.281 4.990 0.3354 0.5730 0.6993 41731TIP3 OH281766 2.658 6.418 3.268 0.2121 -0.2487 0.5082 41731TIP3 H181767 2.647 6.327 3.243 -1.1892 0.1249 -0.3492 41731TIP3 H281768 2.607 6.427 3.349 -0.5042 -0.0033 0.0376 41732TIP3 OH281769 9.858 9.248 3.081 -0.5701 -0.2528 0.0567 41732TIP3 H181770 9.861 9.216 3.171 -0.0112 0.1832 0.2036 41732TIP3 H281771 9.936 9.212 3.039 -2.2129 -2.7551 -1.0970 41733TIP3 OH281772 2.159 0.769 0.871 -0.1226 0.7438 0.3030 41733TIP3 H181773 2.169 0.779 0.777 1.4941 0.2790 0.4041 41733TIP3 H281774 2.065 0.784 0.887 -0.7748 -0.9552 -1.5897 41734TIP3 OH281775 9.719 6.500 0.098 -0.0963 0.0871 0.0891 41734TIP3 H181776 9.738 6.420 0.146 0.7438 0.5429 0.5459 41734TIP3 H281777 9.805 6.533 0.071 -0.5670 -0.6684 -2.6168 41735TIP3 OH281778 10.474 7.318 0.656 -0.8488 0.3140 0.0694 41735TIP3 H181779 10.396 7.321 0.600 -1.2927 -0.9147 0.5797 41735TIP3 H281780 10.496 7.225 0.662 1.2783 0.7047 -0.8639 41736TIP3 OH281781 5.756 8.067 5.605 0.0291 -0.3486 0.4292 41736TIP3 H181782 5.701 7.994 5.576 1.0373 -0.6643 -0.7673 41736TIP3 H281783 5.697 8.142 5.607 -0.6783 -0.8878 0.1744 41737TIP3 OH281784 4.757 8.789 4.478 -0.1443 -0.4086 -0.1182 41737TIP3 H181785 4.796 8.729 4.415 -1.2911 -1.7197 0.3543 41737TIP3 H281786 4.712 8.855 4.424 -0.0463 -0.7778 -0.6565 41738TIP3 OH281787 9.203 9.569 4.904 0.1324 0.4930 -0.4125 41738TIP3 H181788 9.274 9.506 4.886 -0.8394 -0.2635 -1.8177 41738TIP3 H281789 9.123 9.521 4.881 -0.6045 2.5134 -2.4581 41739TIP3 OH281790 2.983 7.584 11.342 -0.3759 -0.3201 0.3386 41739TIP3 H181791 2.921 7.656 11.351 -0.9466 -0.7551 -0.0237 41739TIP3 H281792 2.935 7.517 11.294 0.9642 0.0456 -1.6234 41740TIP3 OH281793 3.493 9.012 3.584 0.0388 -0.6261 0.0674 41740TIP3 H181794 3.562 9.051 3.532 1.0981 -1.9494 0.4174 41740TIP3 H281795 3.488 9.066 3.663 0.1292 -0.0741 -0.3024 41741TIP3 OH281796 10.256 5.079 9.878 -0.3300 0.1878 0.2458 41741TIP3 H181797 10.162 5.093 9.873 -0.3479 -0.1997 -0.6393 41741TIP3 H281798 10.289 5.153 9.929 -0.9361 1.1224 -0.6971 41742TIP3 OH281799 8.430 10.253 3.186 0.7556 0.2440 0.7526 41742TIP3 H181800 8.433 10.349 3.183 1.1039 0.2193 0.2496 41742TIP3 H281801 8.348 10.234 3.232 1.1100 0.7894 1.6421 41743TIP3 OH281802 9.922 5.147 1.840 -0.0931 -0.0623 -0.1299 41743TIP3 H181803 9.928 5.103 1.755 -1.2396 -0.5523 0.0144 41743TIP3 H281804 10.012 5.170 1.862 0.3105 -0.6338 -1.1149 41744TIP3 OH281805 5.688 4.315 2.862 0.4879 0.0794 0.0179 41744TIP3 H181806 5.739 4.234 2.855 0.8930 0.4402 -1.6148 41744TIP3 H281807 5.728 4.374 2.798 0.2015 1.5932 1.1740 41745TIP3 OH281808 9.334 4.831 10.466 0.4232 1.0784 0.2824 41745TIP3 H181809 9.327 4.791 10.379 -0.5708 -0.2403 0.9418 41745TIP3 H281810 9.295 4.918 10.455 -1.6372 0.1632 -0.1378 41746TIP3 OH281811 1.731 0.858 1.947 0.0109 -0.1758 0.6509 41746TIP3 H181812 1.763 0.943 1.977 -0.9388 0.8971 -1.2031 41746TIP3 H281813 1.665 0.879 1.881 1.6685 -2.3116 -1.9148 41747TIP3 OH281814 9.031 6.336 3.046 -0.0349 0.7735 0.2441 41747TIP3 H181815 9.046 6.378 2.961 -1.9431 0.7447 -0.1588 41747TIP3 H281816 8.992 6.251 3.024 0.9274 0.0843 1.1255 41748TIP3 OH281817 11.340 5.751 10.663 0.5681 0.2806 -0.0320 41748TIP3 H181818 11.311 5.839 10.640 0.6703 0.4251 0.3832 41748TIP3 H281819 11.261 5.705 10.690 0.6335 0.4894 0.5181 41749TIP3 OH281820 5.569 6.666 1.272 0.3351 -0.0495 0.5238 41749TIP3 H181821 5.600 6.583 1.237 0.0425 0.1766 -0.3158 41749TIP3 H281822 5.537 6.645 1.359 -2.3205 -1.4147 -0.6587 41750TIP3 OH281823 10.321 8.742 2.953 0.1810 -0.4011 0.2116 41750TIP3 H181824 10.291 8.785 2.873 -2.5701 1.1038 1.9202 41750TIP3 H281825 10.399 8.792 2.979 -0.2998 0.6548 -0.2932 41751TIP3 OH281826 1.509 0.708 0.758 0.3678 -0.0777 0.2240 41751TIP3 H181827 1.555 0.766 0.819 -0.3696 -0.2272 0.9420 41751TIP3 H281828 1.419 0.704 0.792 -0.8541 2.0448 -2.3919 41752TIP3 OH281829 0.783 10.985 12.757 -0.4700 0.3047 -0.4245 41752TIP3 H181830 0.782 10.948 12.845 2.3859 0.9228 -0.0407 41752TIP3 H281831 0.841 10.928 12.708 1.3109 2.2800 -0.7313 41753TIP3 OH281832 5.761 5.722 4.893 -0.2245 -0.3438 0.5602 41753TIP3 H181833 5.791 5.638 4.859 -1.2361 0.2260 -2.0224 41753TIP3 H281834 5.677 5.736 4.850 0.6792 2.7341 -0.4482 41754TIP3 OH281835 6.892 1.053 2.056 -0.1478 0.1759 -0.1134 41754TIP3 H181836 6.846 1.099 1.986 -1.5693 -0.4949 0.3577 41754TIP3 H281837 6.957 0.999 2.010 0.0882 1.0051 -0.7891 41755TIP3 OH281838 2.234 10.087 0.820 -0.7810 -0.1094 -0.4635 41755TIP3 H181839 2.176 10.163 0.825 -1.8652 -0.9716 0.6418 41755TIP3 H281840 2.192 10.028 0.758 0.1411 0.2264 -1.4451 41756TIP3 OH281841 5.282 6.292 0.284 -0.1978 0.2098 -0.2317 41756TIP3 H181842 5.221 6.238 0.234 -0.5544 0.3617 0.0362 41756TIP3 H281843 5.315 6.355 0.220 -2.0232 1.5774 0.0872 41757TIP3 OH281844 4.697 11.429 3.826 -0.5007 -0.0936 -0.0066 41757TIP3 H181845 4.640 11.473 3.889 -1.2679 -1.1995 0.0929 41757TIP3 H281846 4.638 11.394 3.760 0.1774 -0.1436 -0.6056 41758TIP3 OH281847 11.007 2.427 2.777 0.2906 0.2649 -0.0201 41758TIP3 H181848 11.020 2.375 2.698 0.5002 -1.6990 1.2472 41758TIP3 H281849 10.912 2.439 2.783 -0.0627 -2.3323 1.0279 41759TIP3 OH281850 6.067 8.965 0.761 0.2083 -0.2407 0.1899 41759TIP3 H181851 6.101 9.023 0.829 -1.0769 2.0546 -0.9927 41759TIP3 H281852 6.121 8.983 0.685 0.9248 -1.9691 0.2496 41760TIP3 OH281853 0.558 4.370 9.613 0.4103 0.4792 0.2379 41760TIP3 H181854 0.544 4.358 9.519 2.0662 0.0844 0.0167 41760TIP3 H281855 0.498 4.309 9.655 0.6921 -0.4098 -0.6137 41761TIP3 OH281856 9.601 7.262 12.363 0.1406 0.1344 0.0192 41761TIP3 H181857 9.610 7.274 12.268 -0.1096 -2.7987 -0.4414 41761TIP3 H281858 9.685 7.291 12.399 1.2079 -1.0910 -1.3924 41762TIP3 OH281859 2.756 10.458 2.172 0.5829 0.5554 0.3179 41762TIP3 H181860 2.691 10.432 2.237 1.4084 0.1086 0.9765 41762TIP3 H281861 2.830 10.490 2.223 1.3162 0.0326 -0.3928 41763TIP3 OH281862 0.523 8.720 2.392 0.1755 0.2742 -0.3612 41763TIP3 H181863 0.466 8.765 2.329 -0.6270 -0.4061 -0.1499 41763TIP3 H281864 0.606 8.710 2.346 0.1198 1.2492 -0.6986 41764TIP3 OH281865 11.237 8.698 13.248 -0.5206 -0.2405 0.1493 41764TIP3 H181866 11.270 8.751 13.320 -0.5514 -0.4335 0.3071 41764TIP3 H281867 11.147 8.676 13.274 -0.3478 -0.7699 0.3093 41765TIP3 OH281868 7.434 2.555 4.198 -0.3243 0.6741 0.3648 41765TIP3 H181869 7.483 2.523 4.274 -0.3207 0.4791 0.2828 41765TIP3 H281870 7.417 2.647 4.216 -1.5629 0.2959 1.2613 41766TIP3 OH281871 3.162 8.074 4.365 -0.3415 0.0735 -0.3323 41766TIP3 H181872 3.136 8.012 4.297 -0.3587 1.1004 -1.3163 41766TIP3 H281873 3.257 8.062 4.374 -0.1576 0.6260 -1.3173 41767TIP3 OH281874 6.663 0.052 10.782 -0.3370 -0.3554 -0.3015 41767TIP3 H181875 6.682 0.073 10.690 0.2712 -1.1192 -0.3556 41767TIP3 H281876 6.650 0.138 10.823 1.2574 0.1187 -0.6997 41768TIP3 OH281877 3.433 8.840 4.615 -0.1297 -0.2415 -0.1884 41768TIP3 H181878 3.339 8.818 4.616 -0.2773 0.3835 0.2469 41768TIP3 H281879 3.445 8.897 4.691 0.3552 0.6829 -0.9389 41769TIP3 OH281880 3.391 11.083 4.757 0.4204 -0.4412 -0.5476 41769TIP3 H181881 3.481 11.097 4.727 0.3640 -0.0612 -0.5514 41769TIP3 H281882 3.344 11.162 4.727 0.3843 0.0043 0.6381 41770TIP3 OH281883 5.307 7.549 4.966 -0.1919 -0.3863 -0.0446 41770TIP3 H181884 5.346 7.473 5.009 0.7652 -0.5448 -1.1617 41770TIP3 H281885 5.240 7.579 5.028 -1.1142 -2.5645 0.1287 41771TIP3 OH281886 1.560 2.753 1.250 0.2680 -0.0615 0.7294 41771TIP3 H181887 1.538 2.832 1.300 -3.5115 -0.9771 0.8237 41771TIP3 H281888 1.583 2.688 1.316 0.5074 0.1387 0.8469 41772TIP3 OH281889 5.449 8.542 4.309 -0.2703 -0.3599 0.3184 41772TIP3 H181890 5.375 8.485 4.333 -0.6315 0.5547 1.4863 41772TIP3 H281891 5.448 8.543 4.213 -1.1558 -1.1518 0.3000 41773TIP3 OH281892 8.464 11.155 4.144 0.4039 -0.0392 0.6371 41773TIP3 H181893 8.379 11.113 4.155 -0.1415 1.2222 1.5288 41773TIP3 H281894 8.512 11.133 4.224 0.5790 -0.0077 0.5414 41774TIP3 OH281895 1.474 4.577 2.642 -0.2277 -0.0952 1.3413 41774TIP3 H181896 1.435 4.556 2.557 0.6144 0.0194 0.9180 41774TIP3 H281897 1.511 4.664 2.632 -0.2053 -0.0391 1.8532 41775TIP3 OH281898 6.840 7.692 3.476 -0.2948 -0.0015 0.5442 41775TIP3 H181899 6.774 7.722 3.414 -0.3700 -1.4131 -0.1019 41775TIP3 H281900 6.922 7.692 3.425 -0.5224 -2.1288 0.0686 41776TIP3 OH281901 6.143 7.671 3.662 0.1885 -0.1544 0.1901 41776TIP3 H181902 6.198 7.746 3.640 -0.4811 0.1558 -0.4579 41776TIP3 H281903 6.161 7.607 3.593 -0.7298 0.2025 -0.4037 41777TIP3 OH281904 2.655 6.296 1.226 0.3344 0.1582 0.0231 41777TIP3 H181905 2.741 6.312 1.265 0.1596 0.8051 0.1605 41777TIP3 H281906 2.665 6.322 1.135 0.1613 0.6933 0.1507 41778TIP3 OH281907 8.850 5.550 10.292 0.3441 0.5912 0.1415 41778TIP3 H181908 8.874 5.583 10.378 1.6529 -4.6165 2.0904 41778TIP3 H281909 8.926 5.571 10.237 0.0550 2.7836 0.4695 41779TIP3 OH281910 4.746 5.653 1.325 0.5346 0.3732 -0.0240 41779TIP3 H181911 4.819 5.705 1.358 -0.2079 0.3081 1.8260 41779TIP3 H281912 4.748 5.667 1.230 3.0520 0.2008 -0.0661 41780TIP3 OH281913 11.201 8.656 3.111 0.6042 -0.1508 0.5525 41780TIP3 H181914 11.232 8.734 3.157 0.2047 -0.1441 0.8177 41780TIP3 H281915 11.175 8.688 3.024 2.1619 -0.3070 -0.0057 41781TIP3 OH281916 7.100 11.540 4.222 0.0611 -0.0081 -0.1457 41781TIP3 H181917 7.145 11.599 4.282 -1.1686 -0.6390 1.4642 41781TIP3 H281918 7.016 11.523 4.263 -0.0111 -2.1310 -1.0185 41782TIP3 OH281919 9.635 5.998 12.700 -0.6548 -0.5472 0.4145 41782TIP3 H181920 9.716 6.040 12.728 -0.4388 -0.4569 -0.3163 41782TIP3 H281921 9.578 6.070 12.676 -0.5167 -0.6407 -0.2174 41783TIP3 OH281922 6.439 10.807 3.995 0.3941 -0.5502 -0.1132 41783TIP3 H181923 6.509 10.780 3.936 0.8574 0.2123 0.0648 41783TIP3 H281924 6.361 10.812 3.939 0.4701 -1.4275 -0.3047 41784TIP3 OH281925 4.285 4.839 2.170 0.1559 0.3207 0.3609 41784TIP3 H181926 4.193 4.832 2.145 0.0901 0.6814 0.5024 41784TIP3 H281927 4.332 4.791 2.102 -0.3336 -2.1712 1.6352 41785TIP3 OH281928 11.182 1.485 13.280 -0.4205 -0.5431 -0.1566 41785TIP3 H181929 11.212 1.403 13.319 3.4485 0.9188 0.4673 41785TIP3 H281930 11.145 1.534 13.353 1.4293 -0.0943 0.5487 41786TIP3 OH281931 8.069 9.967 1.618 -0.3610 0.1615 -0.2777 41786TIP3 H181932 8.130 9.895 1.636 1.5037 1.5419 -0.7654 41786TIP3 H281933 8.022 9.939 1.540 0.6874 -0.3584 -0.7516 41787TIP3 OH281934 10.787 2.786 4.430 0.4371 -0.5830 -0.4359 41787TIP3 H181935 10.854 2.783 4.498 -0.9894 1.8090 1.2385 41787TIP3 H281936 10.723 2.720 4.457 -0.5539 0.9340 1.1749 41788TIP3 OH281937 7.279 3.569 2.713 -0.2353 -0.0479 -0.0468 41788TIP3 H181938 7.251 3.511 2.642 0.6986 -0.1437 -0.3605 41788TIP3 H281939 7.203 3.623 2.733 0.4204 2.5369 -3.6029 41789TIP3 OH281940 6.654 11.588 2.851 -0.1657 0.1299 -0.5221 41789TIP3 H181941 6.563 11.564 2.835 -0.0237 -0.3748 -0.6085 41789TIP3 H281942 6.676 11.651 2.782 0.5349 -2.2339 -2.6481 41790TIP3 OH281943 11.091 1.690 4.234 0.1476 -0.6703 0.0715 41790TIP3 H181944 11.153 1.720 4.168 -0.7059 -0.6178 -0.7325 41790TIP3 H281945 11.145 1.667 4.309 1.0996 -0.2621 -0.4702 41791TIP3 OH281946 8.649 4.392 1.435 0.5245 -0.7063 -0.6922 41791TIP3 H181947 8.609 4.322 1.384 0.9011 0.4598 -2.7138 41791TIP3 H281948 8.591 4.467 1.423 0.1803 -0.6030 1.3447 41792TIP3 OH281949 4.853 5.587 2.986 -0.0907 -0.0092 0.9123 41792TIP3 H181950 4.896 5.664 3.021 -1.8089 0.9890 0.9207 41792TIP3 H281951 4.812 5.545 3.062 2.3211 -2.0363 1.2425 41793TIP3 OH281952 0.554 6.045 4.646 -0.7087 -0.0014 0.5839 41793TIP3 H181953 0.470 6.068 4.686 -1.0918 -0.2982 -0.0310 41793TIP3 H281954 0.593 5.982 4.707 -1.7974 -1.3169 -0.0162 41794TIP3 OH281955 8.864 9.343 1.130 0.4061 -0.6511 -0.0008 41794TIP3 H181956 8.802 9.271 1.120 -1.2595 0.3013 2.4439 41794TIP3 H281957 8.824 9.417 1.084 0.5721 -0.4757 0.1327 41795TIP3 OH281958 8.513 4.964 12.058 -0.0748 0.4791 -1.1438 41795TIP3 H181959 8.549 4.895 12.002 0.5735 -0.4333 0.3537 41795TIP3 H281960 8.538 4.939 12.147 -2.8637 0.7708 -0.1764 41796TIP3 OH281961 11.099 0.781 3.075 -0.2842 -0.4114 0.6228 41796TIP3 H181962 11.167 0.846 3.055 0.4197 -1.5121 -0.7254 41796TIP3 H281963 11.136 0.730 3.148 -0.2510 -0.1604 0.7833 41797TIP3 OH281964 8.781 8.562 3.902 0.6218 -0.0254 0.8737 41797TIP3 H181965 8.872 8.535 3.888 0.4491 0.0148 -0.5146 41797TIP3 H281966 8.740 8.553 3.816 -0.0282 2.4525 0.8345 41798TIP3 OH281967 0.658 3.003 4.123 0.2903 -0.2211 -0.0542 41798TIP3 H181968 0.608 3.073 4.079 0.6075 -1.0254 -1.7850 41798TIP3 H281969 0.598 2.969 4.189 -0.7064 0.1904 -0.7188 41799TIP3 OH281970 8.700 8.162 3.317 0.4975 0.0743 0.4265 41799TIP3 H181971 8.639 8.154 3.244 -0.9410 -1.2945 1.7068 41799TIP3 H281972 8.706 8.256 3.333 0.9482 0.4066 -1.4986 41800TIP3 OH281973 4.784 6.871 0.208 0.8455 -0.3850 0.2730 41800TIP3 H181974 4.843 6.821 0.265 0.6123 0.2728 1.0949 41800TIP3 H281975 4.700 6.869 0.252 0.7424 0.4114 0.1189 41801TIP3 OH281976 9.880 8.656 4.398 0.6567 -0.2456 0.1958 41801TIP3 H181977 9.969 8.634 4.427 1.8150 2.0458 -1.3336 41801TIP3 H281978 9.874 8.620 4.309 -0.7205 -2.0722 0.9593 41802TIP3 OH281979 7.177 1.173 12.632 -0.3563 -0.6533 -0.3453 41802TIP3 H181980 7.258 1.213 12.664 -1.5842 0.9872 0.9004 41802TIP3 H281981 7.205 1.114 12.562 1.7888 0.7753 -0.7786 41803TIP3 OH281982 3.522 11.605 2.982 0.4831 0.3550 0.0554 41803TIP3 H181983 3.466 11.578 3.055 2.3287 -1.0989 1.0060 41803TIP3 H281984 3.460 11.623 2.911 -1.2578 0.0198 1.4026 41804TIP3 OH281985 11.318 7.452 2.217 0.0248 -0.3642 0.5983 41804TIP3 H181986 11.321 7.465 2.122 -1.0170 -0.6888 0.5057 41804TIP3 H281987 11.401 7.487 2.249 0.2534 0.0334 -0.3975 41805TIP3 OH281988 4.674 1.378 12.057 0.0589 -0.1042 0.7789 41805TIP3 H181989 4.653 1.286 12.042 1.5266 -0.3052 -0.3617 41805TIP3 H281990 4.590 1.419 12.077 -0.9909 -1.2834 -0.8920 41806TIP3 OH281991 9.261 8.610 4.814 0.3210 -0.3242 0.4222 41806TIP3 H181992 9.257 8.671 4.888 2.8343 0.8498 -0.3031 41806TIP3 H281993 9.212 8.534 4.843 0.1945 0.5763 2.8120 41807TIP3 OH281994 7.164 10.121 4.652 0.1781 0.4849 -0.4337 41807TIP3 H181995 7.134 10.145 4.740 -0.9094 1.6657 -1.0983 41807TIP3 H281996 7.144 10.197 4.598 1.2987 -0.0274 -1.6202 41808TIP3 OH281997 1.911 0.769 2.562 0.1015 0.3546 0.2814 41808TIP3 H181998 2.000 0.750 2.590 -0.1581 -0.1912 0.7598 41808TIP3 H281999 1.891 0.854 2.599 0.7746 0.9425 -0.6726 41809TIP3 OH282000 5.441 0.955 3.222 -0.0421 0.4744 -0.0542 41809TIP3 H182001 5.499 0.911 3.285 1.1868 2.7523 0.4968 41809TIP3 H282002 5.476 0.931 3.136 0.5593 0.3199 0.2269 41810TIP3 OH282003 7.003 1.974 1.326 0.0046 -0.5317 0.5799 41810TIP3 H182004 6.988 2.024 1.245 -0.6554 -1.0273 0.3905 41810TIP3 H282005 7.096 1.983 1.343 -0.1190 0.8907 0.6247 41811TIP3 OH282006 10.513 5.110 4.925 -0.1222 0.4934 -0.3541 41811TIP3 H182007 10.529 5.083 5.015 0.4821 2.7820 0.2791 41811TIP3 H282008 10.568 5.186 4.912 -2.3114 1.9718 -1.7167 41812TIP3 OH282009 9.749 7.278 3.917 0.7265 0.2141 -0.7287 41812TIP3 H182010 9.785 7.264 3.830 -0.4239 -1.6186 -0.9617 41812TIP3 H282011 9.701 7.198 3.937 -3.1795 2.3543 -0.4374 41813TIP3 OH282012 8.771 1.635 3.005 -0.4107 0.0769 0.4412 41813TIP3 H182013 8.856 1.630 3.048 0.2662 1.2307 -0.6919 41813TIP3 H282014 8.737 1.546 3.006 0.4289 -0.2389 1.6615 41814TIP3 OH282015 5.807 5.346 1.507 0.5746 -0.1149 0.3319 41814TIP3 H182016 5.775 5.269 1.555 0.5187 0.8688 1.9694 41814TIP3 H282017 5.902 5.345 1.521 0.4059 0.9688 1.7650 41815TIP3 OH282018 8.925 10.203 4.486 -0.1816 0.2342 0.5672 41815TIP3 H182019 8.902 10.223 4.395 -1.1533 -1.0098 0.5104 41815TIP3 H282020 8.926 10.107 4.490 -0.0934 0.2696 1.8530 41816TIP3 OH282021 9.549 6.864 4.377 -0.8660 -0.1836 -0.7961 41816TIP3 H182022 9.481 6.893 4.438 -0.5729 -1.3637 0.1120 41816TIP3 H282023 9.628 6.910 4.405 -1.0944 0.6146 -1.3962 41817TIP3 OH282024 11.232 7.158 3.550 0.7715 -0.4566 0.2234 41817TIP3 H182025 11.272 7.162 3.637 -0.4836 -0.1496 0.8157 41817TIP3 H282026 11.205 7.248 3.531 -0.1792 -0.7416 0.1370 41818TIP3 OH282027 9.874 8.635 2.893 -0.5867 0.2989 0.3318 41818TIP3 H182028 9.803 8.681 2.849 1.8347 2.5280 -1.5906 41818TIP3 H282029 9.915 8.583 2.824 1.1070 1.0414 0.7132 41819TIP3 OH282030 1.562 7.824 3.033 0.3922 0.6211 -0.0467 41819TIP3 H182031 1.521 7.901 2.995 -0.3118 -0.4705 -1.6256 41819TIP3 H282032 1.491 7.760 3.043 0.6260 0.6462 2.7477 41820TIP3 OH282033 1.417 6.863 5.583 -0.2485 0.6664 0.7172 41820TIP3 H182034 1.421 6.941 5.527 -0.3683 0.2463 0.1064 41820TIP3 H282035 1.371 6.891 5.661 -2.2373 0.6916 -0.3912 41821TIP3 OH282036 0.739 1.820 4.417 -0.5577 -0.4041 0.1871 41821TIP3 H182037 0.830 1.803 4.392 -0.6065 -0.2301 -0.1126 41821TIP3 H282038 0.726 1.768 4.496 -0.3256 -0.7621 -0.0084 41822TIP3 OH282039 0.067 0.748 12.815 -0.0940 -0.1313 0.2426 41822TIP3 H182040 0.050 0.725 12.906 1.0479 -1.3378 0.1639 41822TIP3 H282041 -0.017 0.783 12.784 0.1084 2.6511 2.3995 41823TIP3 OH282042 2.281 5.694 12.284 0.1086 0.0770 -0.6476 41823TIP3 H182043 2.368 5.730 12.303 0.5025 -0.8575 -0.5752 41823TIP3 H282044 2.267 5.629 12.353 -1.0350 0.8245 -0.1581 41824TIP3 OH282045 4.716 4.193 3.739 -0.0512 0.1421 0.3324 41824TIP3 H182046 4.679 4.274 3.703 -0.5240 1.2625 3.0770 41824TIP3 H282047 4.772 4.223 3.811 1.8001 -1.8741 -0.1391 41825TIP3 OH282048 0.655 0.557 13.423 -0.3320 -0.1353 0.1613 41825TIP3 H182049 0.630 0.612 13.349 -1.8185 0.1482 0.8424 41825TIP3 H282050 0.733 0.511 13.393 -0.1985 0.8788 -1.1319 41826TIP3 OH282051 3.413 8.391 4.361 0.3156 0.4905 -0.6010 41826TIP3 H182052 3.382 8.322 4.419 0.4373 0.9799 0.0632 41826TIP3 H282053 3.334 8.430 4.324 0.0712 1.8547 1.2255 41827TIP3 OH282054 5.264 0.462 2.632 -0.2061 0.6761 -0.0813 41827TIP3 H182055 5.296 0.427 2.716 1.8099 1.9871 -0.2363 41827TIP3 H282056 5.253 0.556 2.648 -0.5713 0.8177 -1.0842 41828TIP3 OH282057 8.985 3.117 0.632 0.6396 0.4453 -0.3928 41828TIP3 H182058 8.922 3.059 0.674 -0.2671 1.0700 -0.8375 41828TIP3 H282059 8.988 3.194 0.689 2.0715 -0.1283 0.3638 41829TIP3 OH282060 6.354 7.326 3.174 0.3885 -0.0610 -0.3028 41829TIP3 H182061 6.303 7.406 3.187 0.5023 -0.1439 0.7432 41829TIP3 H282062 6.439 7.357 3.143 0.0570 0.1403 -1.0376 41830TIP3 OH282063 10.400 3.651 9.992 0.2479 -0.5250 -0.6834 41830TIP3 H182064 10.364 3.572 10.031 -0.3321 -0.8572 -1.8631 41830TIP3 H282065 10.449 3.693 10.064 0.6736 -1.9935 -0.0787 41831TIP3 OH282066 11.495 3.492 3.438 0.1551 -0.5095 -0.2109 41831TIP3 H182067 11.577 3.445 3.453 0.5412 -0.2814 -1.5158 41831TIP3 H282068 11.431 3.446 3.491 0.7793 -1.7546 -0.5099 41832TIP3 OH282069 0.214 4.000 1.879 -0.1172 -0.4077 0.3903 41832TIP3 H182070 0.276 4.003 1.806 -0.2103 -1.0439 0.2801 41832TIP3 H282071 0.171 4.086 1.877 0.6065 -0.0355 0.3438 41833TIP3 OH282072 11.199 11.279 2.090 -0.1068 -0.2869 0.6285 41833TIP3 H182073 11.231 11.291 2.180 -1.1806 0.2404 0.9574 41833TIP3 H282074 11.270 11.234 2.045 0.0778 -1.4237 1.9855 41834TIP3 OH282075 7.275 10.874 1.458 -0.2720 -0.1906 -0.2781 41834TIP3 H182076 7.332 10.912 1.391 -0.3917 2.1315 0.8367 41834TIP3 H282077 7.187 10.879 1.421 -0.2024 -0.0810 -0.4278 41835TIP3 OH282078 10.924 5.268 4.167 0.0616 0.3251 0.1581 41835TIP3 H182079 10.831 5.283 4.184 -0.1135 0.3802 -0.7614 41835TIP3 H282080 10.924 5.195 4.104 0.5911 1.0232 -0.6593 41836TIP3 OH282081 10.387 9.318 4.865 0.1456 -0.4192 -0.8640 41836TIP3 H182082 10.310 9.368 4.892 0.2179 0.1934 -1.7485 41836TIP3 H282083 10.461 9.364 4.905 -0.0262 -2.2228 1.7917 41837TIP3 OH282084 5.046 0.643 1.452 -0.0000 0.2037 -0.4894 41837TIP3 H182085 5.138 0.625 1.474 0.1125 -1.4275 -2.0333 41837TIP3 H282086 5.050 0.708 1.382 -0.1797 2.0049 1.0896 41838TIP3 OH282087 0.726 10.297 1.967 -0.2725 0.5771 0.3760 41838TIP3 H182088 0.748 10.377 1.919 0.2252 -0.9867 -2.1306 41838TIP3 H282089 0.808 10.248 1.971 -0.9609 -0.6160 0.2661 41839TIP3 OH282090 6.695 7.342 0.745 -0.0376 -0.4335 0.7508 41839TIP3 H182091 6.655 7.419 0.786 -0.5728 -0.1647 -0.2434 41839TIP3 H282092 6.704 7.279 0.817 -0.4828 0.2046 1.3827 41840TIP3 OH282093 9.008 1.323 3.730 0.0632 0.0607 -0.2160 41840TIP3 H182094 9.038 1.373 3.806 -1.0756 1.6985 -0.7867 41840TIP3 H282095 8.932 1.372 3.698 -0.4868 -1.5141 -1.4302 41841TIP3 OH282096 6.559 11.502 4.237 -0.1043 0.2614 0.1811 41841TIP3 H182097 6.522 11.433 4.291 -2.1296 -0.4434 -1.9764 41841TIP3 H282098 6.632 11.536 4.289 -1.0011 -1.3453 2.6583 41842TIP3 OH282099 10.535 8.856 12.040 0.2836 -0.2495 0.0702 41842TIP3 H182100 10.465 8.879 11.979 -2.4428 -0.3005 2.9281 41842TIP3 H282101 10.525 8.917 12.113 3.0291 -0.5359 0.8130 41843TIP3 OH282102 7.427 10.134 1.623 -0.8153 -0.1957 -0.0755 41843TIP3 H182103 7.428 10.211 1.567 0.4577 -1.1811 -1.4688 41843TIP3 H282104 7.382 10.067 1.571 -1.1435 -0.6465 0.7691 41844TIP3 OH282105 10.189 10.968 3.536 -0.2600 -0.0404 -0.3133 41844TIP3 H182106 10.230 10.884 3.514 -0.1292 0.1675 -0.8623 41844TIP3 H282107 10.142 10.950 3.618 -0.1642 -0.6255 -0.3783 41845TIP3 OH282108 2.580 8.040 11.778 -0.5940 0.0508 0.8425 41845TIP3 H182109 2.635 8.080 11.845 -1.2371 0.7396 0.9736 41845TIP3 H282110 2.508 8.000 11.827 -0.0666 -1.1168 0.6976 41846TIP3 OH282111 8.229 2.097 2.814 0.4556 0.1079 0.0016 41846TIP3 H182112 8.148 2.142 2.837 0.5297 0.2969 -0.1058 41846TIP3 H282113 8.204 2.005 2.804 -0.2977 0.5247 -2.6739 41847TIP3 OH282114 10.801 11.579 2.782 -0.8934 0.4678 -0.1577 41847TIP3 H182115 10.788 11.487 2.805 3.5836 -0.3287 0.2070 41847TIP3 H282116 10.830 11.577 2.691 1.8592 1.0235 0.5998 41848TIP3 OH282117 4.277 10.276 3.030 0.5748 0.2156 0.0342 41848TIP3 H182118 4.216 10.345 3.058 0.9990 0.6374 -0.0827 41848TIP3 H282119 4.270 10.276 2.934 2.6549 2.0572 -0.2071 41849TIP3 OH282120 7.363 9.733 9.623 0.4409 -0.1355 -0.2364 41849TIP3 H182121 7.399 9.798 9.683 -0.1124 1.1984 -1.3017 41849TIP3 H282122 7.349 9.655 9.678 -0.4132 1.1459 1.4679 41850TIP3 OH282123 6.887 7.198 13.265 -0.0440 -0.5582 0.4750 41850TIP3 H182124 6.837 7.190 13.184 -0.2291 -0.3957 0.5703 41850TIP3 H282125 6.822 7.183 13.334 -0.4539 1.8682 0.6752 41851TIP3 OH282126 7.265 10.272 5.167 -0.6206 -0.0443 -0.4738 41851TIP3 H182127 7.329 10.205 5.193 -1.5372 -0.5826 0.5262 41851TIP3 H282128 7.312 10.328 5.106 0.5128 -0.9713 -0.4987 41852TIP3 OH282129 9.976 2.732 4.053 -0.3279 -0.1327 0.3746 41852TIP3 H182130 9.992 2.656 4.108 -0.5022 0.2717 0.9937 41852TIP3 H282131 10.010 2.707 3.967 0.1739 -0.6780 0.7237 41853TIP3 OH282132 3.666 3.083 2.475 0.7552 0.2886 0.2132 41853TIP3 H182133 3.726 3.058 2.546 1.3775 -0.8301 -0.6710 41853TIP3 H282134 3.684 3.020 2.406 -0.9311 0.4144 -0.3770 41854TIP3 OH282135 6.393 8.355 1.040 0.1996 0.7855 0.1931 41854TIP3 H182136 6.459 8.420 1.063 -0.2767 1.3652 -0.0404 41854TIP3 H282137 6.374 8.309 1.122 -0.0052 1.4543 0.5215 41855TIP3 OH282138 3.546 8.636 2.271 -0.1310 0.3018 -0.6017 41855TIP3 H182139 3.466 8.677 2.304 -1.9707 -0.9943 -3.1895 41855TIP3 H282140 3.540 8.545 2.299 0.4593 0.1826 -0.8443 41856TIP3 OH282141 9.956 2.808 4.895 0.0888 -0.3824 -0.2641 41856TIP3 H182142 9.864 2.783 4.896 0.1293 -0.5252 0.0318 41856TIP3 H282143 9.973 2.842 4.983 1.3184 -4.0627 1.1310 41857TIP3 OH282144 5.332 8.609 0.285 0.3091 0.2029 -0.0711 41857TIP3 H182145 5.261 8.557 0.321 1.3096 -0.2000 1.3977 41857TIP3 H282146 5.397 8.545 0.258 -0.2314 0.5121 -2.3187 41858TIP3 OH282147 3.657 9.806 2.961 0.2429 0.1394 -0.3163 41858TIP3 H182148 3.670 9.724 3.008 0.5268 0.8803 0.9521 41858TIP3 H282149 3.721 9.803 2.889 -0.3790 -1.1235 -0.8603 41859TIP3 OH282150 6.136 5.017 3.775 1.0074 0.1219 0.7473 41859TIP3 H182151 6.090 5.093 3.740 1.4161 -0.4053 -1.0567 41859TIP3 H282152 6.229 5.041 3.770 1.1746 -0.6432 -0.3412 41860TIP3 OH282153 2.514 7.720 12.158 0.2911 0.7734 0.0253 41860TIP3 H182154 2.438 7.662 12.165 1.4377 -0.7254 0.5098 41860TIP3 H282155 2.543 7.711 12.067 1.8990 -1.3740 0.6725 41861TIP3 OH282156 6.946 7.818 2.658 0.3734 -0.2951 0.0784 41861TIP3 H182157 7.039 7.797 2.645 0.3306 -0.3864 -0.0779 41861TIP3 H282158 6.899 7.745 2.620 0.2380 -0.4068 0.4515 41862TIP3 OH282159 8.519 5.198 3.532 0.1726 -0.0168 0.7205 41862TIP3 H182160 8.506 5.104 3.544 -0.5321 -0.0199 0.0007 41862TIP3 H282161 8.525 5.233 3.621 -2.6556 -0.3516 1.1461 41863TIP3 OH282162 2.220 10.927 3.039 0.6201 -0.5072 0.5993 41863TIP3 H182163 2.267 10.994 3.088 2.1054 -0.3576 -0.9578 41863TIP3 H282164 2.137 10.968 3.014 1.5296 0.8068 -0.3783 41864TIP3 OH282165 1.509 3.911 5.130 -0.6306 -0.4046 0.7188 41864TIP3 H182166 1.563 3.919 5.052 -0.2582 0.2626 1.0316 41864TIP3 H282167 1.423 3.886 5.097 -0.7380 0.8197 -0.0220 41865TIP3 OH282168 5.465 7.219 2.214 -0.0719 0.2112 -0.4406 41865TIP3 H182169 5.393 7.281 2.208 -0.4471 -0.2521 -0.8328 41865TIP3 H282170 5.540 7.270 2.245 -0.9450 0.4124 1.4426 41866TIP3 OH282171 11.167 0.724 0.354 -0.6460 0.6840 -0.2402 41866TIP3 H182172 11.072 0.712 0.350 -0.8686 2.0805 0.3025 41866TIP3 H282173 11.202 0.636 0.369 -2.0081 0.4253 1.7869 41867TIP3 OH282174 10.027 3.030 0.539 0.1362 -0.0572 -0.2937 41867TIP3 H182175 10.086 2.972 0.490 -0.2467 -0.2712 -0.5088 41867TIP3 H282176 9.955 3.047 0.479 -0.5057 -0.5901 0.3131 41868TIP3 OH282177 5.703 6.832 1.424 -0.1029 0.3006 -0.5205 41868TIP3 H182178 5.797 6.826 1.404 0.6473 -1.8669 2.8633 41868TIP3 H282179 5.660 6.795 1.347 2.0392 -1.6464 -0.8793 41869TIP3 OH282180 9.492 8.597 4.457 -0.0343 -0.5010 -0.3682 41869TIP3 H182181 9.510 8.546 4.379 0.4605 1.8158 -1.8496 41869TIP3 H282182 9.574 8.596 4.506 -0.2341 -1.6383 -0.0180 41870TIP3 OH282183 9.512 4.990 1.683 -0.1451 -0.0365 -0.4853 41870TIP3 H182184 9.515 4.896 1.666 1.4991 -0.1981 0.5208 41870TIP3 H282185 9.597 5.022 1.654 0.7161 0.5202 2.3998 41871TIP3 OH282186 1.979 4.545 3.881 0.2467 -0.0746 0.3143 41871TIP3 H182187 1.886 4.564 3.877 -0.0328 -1.1225 1.3763 41871TIP3 H282188 2.017 4.619 3.930 0.2524 1.1521 -1.4522 41872TIP3 OH282189 5.075 4.632 1.219 0.2754 0.1109 -0.1590 41872TIP3 H182190 4.979 4.638 1.214 0.3602 1.2095 -0.6416 41872TIP3 H282191 5.094 4.540 1.201 -0.7625 -0.4341 1.2868 41873TIP3 OH282192 4.707 2.880 2.884 0.1603 1.0354 -0.1274 41873TIP3 H182193 4.768 2.811 2.910 -0.7384 0.0297 -0.6440 41873TIP3 H282194 4.712 2.944 2.955 -1.2545 -1.0091 1.9483 41874TIP3 OH282195 8.882 10.817 0.085 0.3176 -0.6018 -0.5343 41874TIP3 H182196 8.943 10.766 0.137 -0.9344 -0.3168 1.3149 41874TIP3 H282197 8.870 10.766 0.005 1.4744 -1.6028 -0.1003 41875TIP3 OH282198 1.214 6.036 2.095 -0.1638 -0.1826 0.6092 41875TIP3 H182199 1.216 6.128 2.067 1.3923 -0.2901 0.2915 41875TIP3 H282200 1.165 6.037 2.177 -1.5773 0.6778 -0.2020 41876TIP3 OH282201 0.053 0.835 4.053 -0.5824 0.4680 0.1435 41876TIP3 H182202 -0.042 0.825 4.048 -0.6667 1.5118 -0.8541 41876TIP3 H282203 0.088 0.766 3.996 -0.7737 0.4655 0.0311 41877TIP3 OH282204 9.414 2.513 4.504 0.3567 -0.7587 0.1590 41877TIP3 H182205 9.469 2.472 4.570 0.5315 -0.9646 -0.1152 41877TIP3 H282206 9.471 2.576 4.460 0.8689 -2.1637 -1.2698 41878TIP3 OH282207 8.766 8.518 3.617 0.2836 -0.2919 0.3397 41878TIP3 H182208 8.764 8.613 3.607 -0.4242 -0.1883 1.3339 41878TIP3 H282209 8.787 8.485 3.529 0.8184 0.7804 0.0467 41879TIP3 OH282210 5.597 5.289 8.311 0.3620 0.1961 -0.3039 41879TIP3 H182211 5.589 5.210 8.258 0.2338 0.9674 -1.4806 41879TIP3 H282212 5.516 5.338 8.294 0.2775 0.4288 0.6830 41880TIP3 OH282213 6.853 9.031 1.625 -0.5886 -0.1755 -0.5256 41880TIP3 H182214 6.906 9.007 1.701 -1.4097 -2.9439 -0.7390 41880TIP3 H282215 6.890 9.115 1.596 0.4513 0.4178 2.2224 41881TIP3 OH282216 10.951 8.240 4.064 0.1221 0.2689 0.4090 41881TIP3 H182217 11.041 8.269 4.050 -0.6511 2.3170 -0.8623 41881TIP3 H282218 10.941 8.235 4.159 1.3520 0.7584 0.5718 41882TIP3 OH282219 3.490 2.947 2.132 0.0598 -0.1968 -0.5927 41882TIP3 H182220 3.498 2.878 2.066 1.7081 0.3764 -1.0108 41882TIP3 H282221 3.540 2.915 2.207 -0.3008 -0.0356 -0.2743 41883TIP3 OH282222 4.078 10.924 0.878 0.4121 -0.1117 -0.1234 41883TIP3 H182223 4.121 10.853 0.926 0.1434 -0.9456 -1.0986 41883TIP3 H282224 4.010 10.881 0.827 -0.5779 1.0114 0.2125 41884TIP3 OH282225 2.218 7.220 4.301 0.2373 -0.5969 0.3362 41884TIP3 H182226 2.171 7.158 4.243 -1.4667 0.3894 0.5921 41884TIP3 H282227 2.310 7.194 4.293 -0.1748 -1.8080 -1.2140 41885TIP3 OH282228 3.985 5.454 0.993 0.5335 -0.5108 -0.3922 41885TIP3 H182229 4.002 5.378 1.049 2.2970 -0.6591 -1.0613 41885TIP3 H282230 4.070 5.496 0.985 -0.0269 0.4106 -1.6586 41886TIP3 OH282231 6.102 3.442 12.876 -1.0210 -0.6092 0.5753 41886TIP3 H182232 6.066 3.487 12.799 1.0426 2.6674 1.3136 41886TIP3 H282233 6.105 3.350 12.850 -1.7357 0.1431 -2.7055 41887TIP3 OH282234 10.187 7.172 2.985 0.4418 0.0858 0.0538 41887TIP3 H182235 10.256 7.116 3.022 0.2173 0.9712 1.9072 41887TIP3 H282236 10.232 7.254 2.964 0.2483 0.1261 -0.2127 41888TIP3 OH282237 4.427 8.960 0.334 -0.1007 -0.5165 0.3206 41888TIP3 H182238 4.492 8.984 0.268 -1.4584 -0.1417 -0.9373 41888TIP3 H282239 4.475 8.960 0.417 1.0965 1.6267 -0.2937 41889TIP3 OH282240 4.643 7.152 11.021 -0.5389 0.6057 0.2700 41889TIP3 H182241 4.592 7.169 11.101 -0.0688 1.2178 0.4496 41889TIP3 H282242 4.678 7.064 11.034 -1.3649 0.2586 0.2401 41890TIP3 OH282243 9.944 1.355 2.504 -0.1837 0.4261 -0.6998 41890TIP3 H182244 10.038 1.343 2.495 0.0584 2.2297 -0.8586 41890TIP3 H282245 9.916 1.286 2.565 1.6145 1.3198 1.2229 41891TIP3 OH282246 0.512 6.946 3.189 0.1176 0.5035 -0.0177 41891TIP3 H182247 0.547 6.873 3.241 -1.4901 -0.2237 0.0953 41891TIP3 H282248 0.494 7.014 3.254 -0.2830 0.2362 0.1540 41892TIP3 OH282249 1.755 0.085 11.719 -0.0529 -0.0445 -0.4825 41892TIP3 H182250 1.789 0.165 11.758 -0.0161 0.5463 -1.6799 41892TIP3 H282251 1.750 0.104 11.625 -0.3886 -1.3189 -0.7450 41893TIP3 OH282252 7.229 1.008 4.030 0.1472 0.4583 -0.0678 41893TIP3 H182253 7.234 0.958 4.112 -2.7338 -0.0456 -0.0826 41893TIP3 H282254 7.183 0.950 3.970 0.3380 1.6273 -1.3831 41894TIP3 OH282255 5.480 5.388 1.760 -0.5496 0.1280 0.0441 41894TIP3 H182256 5.497 5.341 1.678 -0.0555 -1.0564 0.7938 41894TIP3 H282257 5.425 5.462 1.734 0.2552 0.2427 -1.4706 41895TIP3 OH282258 6.575 0.322 3.791 -0.3077 0.4455 -0.1074 41895TIP3 H182259 6.534 0.240 3.762 -0.5803 -0.1148 1.7267 41895TIP3 H282260 6.624 0.297 3.869 0.6691 1.8045 -0.2660 41896TIP3 OH282261 6.115 6.117 2.770 0.4054 -0.1222 -0.1783 41896TIP3 H182262 6.054 6.087 2.702 -0.9291 1.2776 0.3450 41896TIP3 H282263 6.177 6.044 2.780 -0.2942 -0.9978 -1.7677 41897TIP3 OH282264 9.304 6.607 0.412 -0.5101 0.2979 -0.0609 41897TIP3 H182265 9.374 6.670 0.394 1.2999 -1.2435 1.3097 41897TIP3 H282266 9.224 6.652 0.382 0.8176 2.7766 -0.1506 41898TIP3 OH282267 0.224 1.521 2.573 -0.5071 -0.0754 0.1505 41898TIP3 H182268 0.218 1.455 2.504 3.3066 -0.7013 0.2000 41898TIP3 H282269 0.209 1.472 2.654 2.1174 -1.0279 0.1722 41899TIP3 OH282270 2.930 5.738 1.517 -0.0909 0.5581 0.5381 41899TIP3 H182271 2.967 5.821 1.486 -0.0504 0.2048 -0.3941 41899TIP3 H282272 2.898 5.695 1.437 0.2742 -0.5105 0.9560 41900TIP3 OH282273 0.575 8.044 3.165 -0.1169 -0.2655 0.1478 41900TIP3 H182274 0.658 8.048 3.213 0.3799 -1.0853 -0.6189 41900TIP3 H282275 0.599 8.011 3.078 -1.4574 -2.2986 0.4755 41901TIP3 OH282276 6.332 10.601 12.697 -0.1748 0.3556 -0.4502 41901TIP3 H182277 6.331 10.517 12.651 -1.4606 0.4398 -0.6168 41901TIP3 H282278 6.369 10.581 12.783 0.2810 -0.2124 -0.7667 41902TIP3 OH282279 0.834 7.479 12.996 -0.4061 -0.2590 -0.6804 41902TIP3 H182280 0.912 7.490 12.941 0.4763 -1.0151 0.3773 41902TIP3 H282281 0.816 7.566 13.030 1.1117 -0.3825 0.5275 41903TIP3 OH282282 10.026 7.847 0.578 0.1350 0.6868 -0.6084 41903TIP3 H182283 9.942 7.843 0.624 0.2335 0.9857 -0.4026 41903TIP3 H282284 10.010 7.906 0.504 0.2359 0.9583 -0.4155 41904TIP3 OH282285 5.059 6.445 4.271 -0.2092 0.0025 -0.4545 41904TIP3 H182286 5.039 6.405 4.356 -1.7181 1.2231 -0.1858 41904TIP3 H282287 5.089 6.533 4.293 1.1900 -0.2625 -1.1346 41905TIP3 OH282288 3.634 8.911 2.865 -0.4660 -0.0226 0.6549 41905TIP3 H182289 3.590 8.834 2.830 0.2851 -1.2065 2.1974 41905TIP3 H282290 3.727 8.889 2.863 -0.2649 0.6831 1.4369 41906TIP3 OH282291 11.235 5.873 3.195 -0.1105 -0.2690 0.2549 41906TIP3 H182292 11.221 5.846 3.285 -1.1124 1.0683 0.5373 41906TIP3 H282293 11.329 5.860 3.180 -0.0452 -1.0522 1.2914 41907TIP3 OH282294 2.805 8.484 9.794 -0.2820 -0.9254 0.1851 41907TIP3 H182295 2.814 8.396 9.830 0.5884 -0.9877 -0.1640 41907TIP3 H282296 2.894 8.509 9.770 -0.5750 -0.0939 -0.0547 41908TIP3 OH282297 2.760 8.039 11.229 0.0974 -0.4088 -0.2688 41908TIP3 H182298 2.802 8.023 11.145 -1.8010 -0.2198 -1.3057 41908TIP3 H282299 2.712 8.121 11.218 -0.7763 -0.7529 0.7478 41909TIP3 OH282300 0.014 5.926 12.517 0.0885 -0.0947 0.0656 41909TIP3 H182301 -0.055 5.991 12.524 0.6221 0.4987 -0.0601 41909TIP3 H282302 0.095 5.976 12.527 0.4948 -1.1942 3.8772 41910TIP3 OH282303 9.156 9.512 0.742 0.3773 -0.0626 0.4251 41910TIP3 H182304 9.231 9.453 0.737 -0.5873 -1.1983 -2.0383 41910TIP3 H282305 9.081 9.455 0.757 -0.6045 0.3941 -2.2570 41911TIP3 OH282306 4.946 8.215 2.161 -0.6959 0.0185 0.4178 41911TIP3 H182307 4.935 8.306 2.135 -0.4573 -0.2323 -0.6163 41911TIP3 H282308 4.989 8.219 2.247 -1.8535 0.8866 0.9865 41912TIP3 OH282309 5.096 9.306 3.166 0.2443 -0.5796 0.2874 41912TIP3 H182310 5.161 9.373 3.188 1.9526 -2.0475 0.0071 41912TIP3 H282311 5.104 9.295 3.071 0.3941 -1.5366 0.3952 41913TIP3 OH282312 0.600 0.399 2.368 -0.0012 0.2215 0.1434 41913TIP3 H182313 0.657 0.459 2.415 0.7853 -0.0724 -0.4250 41913TIP3 H282314 0.511 0.429 2.389 0.3282 0.3528 1.4757 41914TIP3 OH282315 9.796 9.938 3.970 0.3498 -0.5347 -0.0413 41914TIP3 H182316 9.842 9.919 4.051 0.4751 2.4449 0.7048 41914TIP3 H282317 9.703 9.938 3.994 0.4000 0.6180 0.2169 41915TIP3 OH282318 9.461 4.236 4.198 -0.0209 0.1394 0.2317 41915TIP3 H182319 9.427 4.298 4.134 0.5809 0.8485 0.5993 41915TIP3 H282320 9.383 4.191 4.230 -0.3731 0.0623 -0.6831 41916TIP3 OH282321 3.859 1.213 1.969 -0.2729 -1.0913 -0.6454 41916TIP3 H182322 3.851 1.153 2.043 1.6381 -2.4033 -1.4464 41916TIP3 H282323 3.923 1.278 1.998 -0.4927 -0.8453 -0.6998 41917TIP3 OH282324 2.526 11.492 0.795 -0.1235 0.3142 0.9524 41917TIP3 H182325 2.538 11.539 0.878 -1.7470 -1.2276 2.1469 41917TIP3 H282326 2.563 11.405 0.811 -1.6076 -0.4250 0.5442 41918TIP3 OH282327 10.444 3.701 3.425 0.1796 0.2181 0.6094 41918TIP3 H182328 10.450 3.646 3.347 -0.4008 2.8161 -1.4179 41918TIP3 H282329 10.354 3.732 3.425 0.8260 2.2811 0.7516 41919TIP3 OH282330 5.654 10.588 0.209 0.2065 -0.8646 -0.5651 41919TIP3 H182331 5.583 10.600 0.272 -1.2737 -0.9616 -2.1424 41919TIP3 H282332 5.690 10.676 0.196 0.1554 -0.7598 -0.0046 41920TIP3 OH282333 7.707 10.018 4.958 0.3852 0.1260 -0.2268 41920TIP3 H182334 7.644 10.090 4.954 -2.1183 -1.9284 -2.8959 41920TIP3 H282335 7.772 10.039 4.891 -0.4079 -0.1009 -1.0873 41921TIP3 OH282336 1.614 6.645 12.672 -0.5836 -0.5588 -0.1192 41921TIP3 H182337 1.566 6.660 12.754 1.2311 -1.8201 1.2419 41921TIP3 H282338 1.636 6.733 12.642 1.3004 -0.0711 2.3966 41922TIP3 OH282339 9.535 11.552 13.002 0.3916 -0.6237 0.0474 41922TIP3 H182340 9.451 11.566 13.046 1.2607 -0.1350 1.6118 41922TIP3 H282341 9.571 11.474 13.043 1.3270 -0.0262 0.3762 41923TIP3 OH282342 10.174 3.102 0.247 0.9725 1.0628 0.0709 41923TIP3 H182343 10.079 3.101 0.261 0.8703 -1.0114 -0.4599 41923TIP3 H282344 10.204 3.184 0.287 -1.0321 1.7597 0.2387 41924TIP3 OH282345 9.931 8.575 13.491 0.0141 -0.8671 0.0415 41924TIP3 H182346 9.973 8.614 13.568 -0.7540 1.1617 -0.4803 41924TIP3 H282347 9.860 8.523 13.527 -0.7508 0.5841 0.7315 41925TIP3 OH282348 7.623 9.801 4.445 0.7920 0.7519 0.0978 41925TIP3 H182349 7.549 9.756 4.485 2.3081 -2.4336 -0.3608 41925TIP3 H282350 7.672 9.838 4.519 0.4263 0.0800 0.6866 41926TIP3 OH282351 4.882 4.964 3.895 0.1882 -0.0522 0.6565 41926TIP3 H182352 4.894 4.989 3.986 0.7288 0.6467 0.4038 41926TIP3 H282353 4.910 5.041 3.845 -0.7222 -0.1878 -0.0831 41927TIP3 OH282354 1.884 9.356 2.874 0.0655 -0.1821 -0.4373 41927TIP3 H182355 1.910 9.315 2.956 1.5158 0.9293 -0.3017 41927TIP3 H282356 1.807 9.408 2.896 -1.1402 -1.9134 -0.3866 41928TIP3 OH282357 4.645 0.175 4.508 0.1205 -0.8927 -0.4582 41928TIP3 H182358 4.586 0.238 4.550 -0.4658 -2.0830 0.5804 41928TIP3 H282359 4.687 0.225 4.438 -0.4104 0.6136 0.2390 41929TIP3 OH282360 5.648 7.404 2.253 -0.2958 0.0275 0.0233 41929TIP3 H182361 5.707 7.463 2.205 0.8759 0.8825 2.3526 41929TIP3 H282362 5.644 7.441 2.341 -1.5816 -1.9940 0.8762 41930TIP3 OH282363 7.834 7.752 3.014 -0.3151 -0.1668 -0.0203 41930TIP3 H182364 7.922 7.722 2.992 0.1735 0.6694 0.7117 41930TIP3 H282365 7.807 7.805 2.939 0.7297 1.4181 0.6665 41931TIP3 OH282366 9.258 0.842 10.889 0.0726 -0.3695 -0.3528 41931TIP3 H182367 9.249 0.913 10.826 -0.6107 0.8519 1.0424 41931TIP3 H282368 9.303 0.773 10.841 -0.6638 0.3876 -2.2401 41932TIP3 OH282369 9.513 3.637 4.370 -0.0863 -0.0247 -0.0020 41932TIP3 H182370 9.565 3.713 4.394 0.1759 -0.0763 -0.4072 41932TIP3 H282371 9.577 3.573 4.339 -0.3655 -0.1775 -0.2701 41933TIP3 OH282372 8.783 8.279 4.693 -0.7606 -0.4263 -0.5078 41933TIP3 H182373 8.716 8.336 4.731 -0.2385 -0.0992 -0.0392 41933TIP3 H282374 8.749 8.191 4.703 -1.2955 -0.2372 -0.6421 41934TIP3 OH282375 6.256 2.978 0.871 -0.0631 0.6545 -0.3370 41934TIP3 H182376 6.337 3.010 0.912 -1.2318 1.2060 1.6305 41934TIP3 H282377 6.234 3.044 0.806 2.0204 -0.4183 -2.2926 41935TIP3 OH282378 2.120 1.585 11.325 -0.0888 0.0726 -0.0330 41935TIP3 H182379 2.154 1.547 11.407 -0.1073 -0.3470 -0.2183 41935TIP3 H282380 2.064 1.657 11.354 -0.5186 -0.4072 0.3483 41936TIP3 OH282381 10.869 2.722 2.350 0.3039 -0.3816 0.0121 41936TIP3 H182382 10.897 2.665 2.278 -0.2575 -0.6117 -0.0251 41936TIP3 H282383 10.776 2.703 2.362 0.0543 0.6543 -0.1213 41937TIP3 OH282384 8.705 7.229 1.511 -0.0607 -0.2301 -0.3034 41937TIP3 H182385 8.730 7.266 1.426 -1.3675 0.6565 -0.3431 41937TIP3 H282386 8.777 7.252 1.570 -0.1115 1.0423 -0.7022 41938TIP3 OH282387 0.049 6.623 4.093 0.2954 0.8181 -0.1114 41938TIP3 H182388 0.053 6.569 4.172 0.1933 0.1437 -0.5582 41938TIP3 H282389 -0.041 6.614 4.062 0.8531 -0.6161 -1.4506 41939TIP3 OH282390 8.278 2.049 3.561 0.1061 0.1666 0.7855 41939TIP3 H182391 8.185 2.070 3.561 0.1043 0.1946 -0.0381 41939TIP3 H282392 8.302 2.044 3.654 -0.7132 0.1439 0.9985 41940TIP3 OH282393 2.922 10.228 0.957 0.1140 0.0927 0.0458 41940TIP3 H182394 2.985 10.258 1.022 1.2980 0.5263 -1.2374 41940TIP3 H282395 2.956 10.143 0.928 -0.4756 -0.1625 0.0925 41941TIP3 OH282396 8.405 5.474 4.600 -0.8800 0.1921 0.6256 41941TIP3 H182397 8.381 5.395 4.552 0.5357 -0.2955 0.6674 41941TIP3 H282398 8.413 5.445 4.691 -2.1168 0.7921 0.9433 41942TIP3 OH282399 10.746 9.086 2.751 -0.3507 0.0765 0.0457 41942TIP3 H182400 10.669 9.067 2.697 0.3632 0.1964 -1.0504 41942TIP3 H282401 10.740 9.023 2.823 -0.8980 -0.6508 -0.6107 41943TIP3 OH282402 8.511 7.188 2.640 0.4830 -0.5672 0.0791 41943TIP3 H182403 8.587 7.238 2.673 0.1329 0.8743 -1.1852 41943TIP3 H282404 8.541 7.150 2.558 0.7061 -2.4386 0.9756 41944TIP3 OH282405 8.085 11.432 9.602 -0.2365 0.0199 0.1977 41944TIP3 H182406 8.081 11.430 9.697 -0.9668 -1.3452 0.1595 41944TIP3 H282407 8.089 11.525 9.580 -0.3087 0.3610 1.5452 41945TIP3 OH282408 9.978 6.752 4.814 0.3950 -0.4209 -0.0006 41945TIP3 H182409 9.929 6.673 4.836 -0.4835 0.2081 0.3567 41945TIP3 H282410 10.070 6.728 4.827 0.0575 -0.8761 1.8321 41946TIP3 OH282411 2.305 10.802 0.335 -0.0879 0.1648 0.0401 41946TIP3 H182412 2.375 10.865 0.352 0.8360 -0.8067 -0.0525 41946TIP3 H282413 2.309 10.789 0.240 -1.1611 0.9520 -0.1303 41947TIP3 OH282414 10.850 9.615 3.547 -0.3056 0.1992 0.3153 41947TIP3 H182415 10.897 9.538 3.515 -1.9298 0.1377 -2.2467 41947TIP3 H282416 10.785 9.579 3.608 -1.1354 -0.5585 -0.9547 41948TIP3 OH282417 1.688 10.549 2.416 -0.5841 0.9144 0.1823 41948TIP3 H182418 1.603 10.518 2.385 -0.8145 1.8958 -0.1918 41948TIP3 H282419 1.752 10.508 2.357 -0.8701 1.0172 -0.2011 41949TIP3 OH282420 5.310 1.658 4.282 0.3541 -0.2924 -0.3735 41949TIP3 H182421 5.372 1.673 4.210 1.8118 -3.7316 -0.0103 41949TIP3 H282422 5.328 1.728 4.345 1.0540 1.0799 -2.0273 41950TIP3 OH282423 9.960 3.856 3.468 0.0278 -0.0989 -0.0820 41950TIP3 H182424 10.026 3.826 3.406 -0.5396 0.6607 -1.0775 41950TIP3 H282425 9.943 3.779 3.523 -0.3499 -1.2102 -1.6632 41951TIP3 OH282426 10.103 1.040 4.044 0.2085 -0.6491 0.2709 41951TIP3 H182427 10.102 1.043 3.948 -1.1995 -2.8549 0.1507 41951TIP3 H282428 10.058 1.120 4.071 -0.3764 -0.5590 -0.9340 41952TIP3 OH282429 8.805 7.332 4.018 -0.1738 0.4036 -0.0848 41952TIP3 H182430 8.767 7.259 3.969 -1.0091 0.6524 0.1840 41952TIP3 H282431 8.731 7.374 4.061 0.3709 1.0665 0.2315 41953TIP3 OH282432 7.718 3.610 4.059 0.7158 0.0903 0.1860 41953TIP3 H182433 7.630 3.649 4.056 -0.2171 -1.6157 2.4894 41953TIP3 H282434 7.767 3.667 4.118 1.0037 0.6937 -0.6154 41954TIP3 OH282435 4.214 10.144 1.606 -0.2437 -0.0851 -0.8394 41954TIP3 H182436 4.280 10.210 1.583 -0.2333 -0.4433 -1.8560 41954TIP3 H282437 4.265 10.069 1.636 -0.2650 0.6404 1.2187 41955TIP3 OH282438 10.092 3.534 3.801 0.0916 -0.2697 -0.6643 41955TIP3 H182439 10.152 3.552 3.873 0.9477 0.1458 -1.4642 41955TIP3 H282440 10.142 3.480 3.740 0.7587 2.5690 -2.8219 41956TIP3 OH282441 3.714 11.052 1.923 -0.6284 0.0109 0.2732 41956TIP3 H182442 3.660 10.988 1.878 0.1300 -0.9378 0.6860 41956TIP3 H282443 3.705 11.031 2.016 0.1002 0.1095 0.3739 41957TIP3 OH282444 5.250 7.210 4.738 -0.3594 0.3302 0.0682 41957TIP3 H182445 5.245 7.196 4.832 -0.3299 -0.3811 -0.0326 41957TIP3 H282446 5.342 7.192 4.716 -0.8794 -1.9530 -0.4649 41958TIP3 OH282447 1.197 0.212 13.343 -0.4587 0.4223 -0.0683 41958TIP3 H182448 1.230 0.301 13.356 0.4822 0.0244 0.3377 41958TIP3 H282449 1.276 0.158 13.338 -1.0357 -0.4568 0.2009 41959TIP3 OH282450 5.632 10.439 12.789 -0.0139 -0.1822 -0.5894 41959TIP3 H182451 5.576 10.410 12.717 0.1507 0.2614 -0.9027 41959TIP3 H282452 5.571 10.464 12.858 -0.1740 -0.5789 -0.5848 41960TIP3 OH282453 2.505 3.255 2.035 -0.2674 -0.3775 0.7568 41960TIP3 H182454 2.565 3.190 2.072 1.6107 1.6461 1.4640 41960TIP3 H282455 2.562 3.320 1.994 -1.8733 2.1776 2.2890 41961TIP3 OH282456 9.892 9.919 3.554 -0.1371 -0.3548 0.0434 41961TIP3 H182457 9.835 9.874 3.617 -0.7560 2.4390 1.6762 41961TIP3 H282458 9.856 10.008 3.549 2.6767 0.8673 -0.6775 41962TIP3 OH282459 7.735 6.586 3.103 0.1733 0.0352 -0.0715 41962TIP3 H182460 7.639 6.586 3.099 0.2147 0.2616 -1.2694 41962TIP3 H282461 7.757 6.507 3.152 -0.5624 -1.0499 -1.4535 41963TIP3 OH282462 11.528 7.154 4.327 -0.0008 -0.3014 -0.3273 41963TIP3 H182463 11.616 7.116 4.323 -0.2481 -0.9710 0.2213 41963TIP3 H282464 11.514 7.171 4.420 -1.5704 -3.0513 0.0663 41964TIP3 OH282465 6.997 0.278 2.920 0.0263 -0.2423 -0.0470 41964TIP3 H182466 7.007 0.195 2.966 -0.7111 0.1719 0.8944 41964TIP3 H282467 6.979 0.253 2.829 -0.6837 -1.1207 0.3227 41965TIP3 OH282468 7.086 7.319 1.114 0.2655 -0.4982 0.1471 41965TIP3 H182469 7.122 7.345 1.198 0.6087 1.0744 -0.4475 41965TIP3 H282470 7.006 7.371 1.104 0.4948 -0.2871 -0.7055 41966TIP3 OH282471 3.879 8.979 1.114 -0.3084 0.8509 -0.1872 41966TIP3 H182472 3.793 8.940 1.131 -0.4607 0.7454 -1.1282 41966TIP3 H282473 3.876 9.063 1.160 -2.2000 2.3567 -2.7364 41967TIP3 OH282474 3.400 7.179 3.581 0.1710 -0.7092 -0.2761 41967TIP3 H182475 3.462 7.243 3.617 -1.2320 0.7604 -0.3799 41967TIP3 H282476 3.425 7.172 3.489 0.2460 -0.2057 -0.2966 41968TIP3 OH282477 2.063 5.602 2.542 -0.3887 -0.4385 0.4648 41968TIP3 H182478 2.118 5.531 2.507 1.2516 1.1575 -0.4218 41968TIP3 H282479 1.973 5.574 2.526 0.2456 -1.5037 -1.6357 41969TIP3 OH282480 9.216 4.426 10.783 0.0695 0.1388 -0.4914 41969TIP3 H182481 9.213 4.516 10.749 1.2762 0.2072 -0.4665 41969TIP3 H282482 9.129 4.391 10.766 0.4651 0.2881 -3.3798 41970TIP3 OH282483 1.958 1.814 1.802 -0.8297 0.3175 -0.0069 41970TIP3 H182484 1.899 1.889 1.810 1.7672 2.5607 -0.5716 41970TIP3 H282485 2.029 1.832 1.863 -0.3258 -1.9944 0.2014 41971TIP3 OH282486 5.218 6.877 4.880 0.4623 -0.5421 -0.3469 41971TIP3 H182487 5.163 6.824 4.822 1.2034 -3.4181 1.3220 41971TIP3 H282488 5.156 6.924 4.936 -0.3074 -1.5102 -0.3552 41972TIP3 OH282489 7.462 5.358 12.820 0.0926 -0.2532 0.2891 41972TIP3 H182490 7.463 5.450 12.845 -0.0708 -0.1542 -0.0562 41972TIP3 H282491 7.437 5.359 12.727 0.3742 -0.6268 0.2055 41973TIP3 OH282492 10.388 4.743 1.353 0.5466 -0.2338 -0.1535 41973TIP3 H182493 10.404 4.664 1.404 2.8669 -0.4999 -1.1974 41973TIP3 H282494 10.398 4.814 1.417 -1.4313 -0.6892 0.7594 41974TIP3 OH282495 0.037 5.636 2.493 0.8068 0.0390 -0.4149 41974TIP3 H182496 0.071 5.717 2.455 1.0436 0.2738 0.2836 41974TIP3 H282497 -0.028 5.665 2.557 -0.6004 -0.4005 -1.5970 41975TIP3 OH282498 10.247 2.767 3.517 0.8391 0.1545 0.2340 41975TIP3 H182499 10.324 2.820 3.535 0.0034 2.0549 -1.3900 41975TIP3 H282500 10.259 2.736 3.427 -0.0279 0.0014 0.1576 41976TIP3 OH282501 8.246 6.245 0.836 -0.0789 0.8837 0.0573 41976TIP3 H182502 8.155 6.273 0.831 -0.4360 -0.3895 -0.9979 41976TIP3 H282503 8.292 6.300 0.772 -0.6550 -0.4050 -1.5260 41977TIP3 OH282504 10.511 10.682 3.809 -0.1890 -0.0398 0.5117 41977TIP3 H182505 10.478 10.657 3.895 -0.1935 -2.0996 -0.0510 41977TIP3 H282506 10.600 10.648 3.806 -0.1551 0.0922 -0.2721 41978TIP3 OH282507 9.060 8.418 4.840 -0.1005 0.4081 -0.0443 41978TIP3 H182508 8.971 8.444 4.861 0.3208 1.5294 0.4542 41978TIP3 H282509 9.055 8.384 4.751 -1.0701 0.1499 0.0974 41979TIP3 OH282510 6.521 3.554 11.467 -0.4072 0.0205 0.1868 41979TIP3 H182511 6.452 3.620 11.475 -0.3291 0.0743 0.4094 41979TIP3 H282512 6.544 3.531 11.557 -2.0086 -1.9485 0.1861 41980TIP3 OH282513 7.557 0.405 8.766 -0.0939 -0.2027 -0.1965 41980TIP3 H182514 7.503 0.444 8.835 -0.7776 -1.0352 -0.2518 41980TIP3 H282515 7.646 0.407 8.801 0.2062 2.8377 -0.7929 41981TIP3 OH282516 2.516 6.374 1.667 0.0235 -0.7300 0.1723 41981TIP3 H182517 2.589 6.345 1.612 0.3995 1.0979 -0.3529 41981TIP3 H282518 2.438 6.339 1.625 0.4932 -1.5428 -0.0426 41982TIP3 OH282519 2.476 6.909 4.929 0.4237 -0.0973 -0.2075 41982TIP3 H182520 2.406 6.873 4.983 -0.6904 0.1407 -1.4528 41982TIP3 H282521 2.544 6.934 4.992 -0.5488 -0.4402 1.0184 41983TIP3 OH282522 10.580 10.982 2.125 0.3778 -0.3608 -0.0738 41983TIP3 H182523 10.611 11.028 2.047 0.1328 0.9049 0.5411 41983TIP3 H282524 10.571 11.051 2.191 -2.6531 -0.8243 0.1308 41984TIP3 OH282525 9.800 11.347 1.601 -0.3298 0.4380 0.5695 41984TIP3 H182526 9.868 11.412 1.583 -0.7930 0.9466 0.6306 41984TIP3 H282527 9.819 11.318 1.690 -2.9934 4.1801 2.6438 41985TIP3 OH282528 8.870 1.554 0.532 -0.3488 0.2767 0.0553 41985TIP3 H182529 8.850 1.477 0.584 -2.4392 0.7688 0.0918 41985TIP3 H282530 8.959 1.578 0.557 0.2442 -1.9140 0.2469 41986TIP3 OH282531 0.760 6.302 12.953 0.1887 0.1577 -0.7237 41986TIP3 H182532 0.849 6.273 12.935 0.3708 0.6847 -0.6686 41986TIP3 H282533 0.761 6.397 12.939 -0.5692 0.0568 -1.5822 41987TIP3 OH282534 2.265 7.387 2.006 0.0615 0.0701 -0.1616 41987TIP3 H182535 2.262 7.378 1.910 0.3582 1.6137 -0.3388 41987TIP3 H282536 2.224 7.307 2.038 0.1107 -0.5650 -1.5742 41988TIP3 OH282537 8.001 4.336 1.405 -0.5946 0.6262 -0.4073 41988TIP3 H182538 8.053 4.256 1.394 2.1098 2.3033 -0.9305 41988TIP3 H282539 7.962 4.328 1.492 0.9674 -0.6030 0.2371 41989TIP3 OH282540 2.058 8.541 5.168 0.1557 -0.1982 0.3796 41989TIP3 H182541 2.036 8.557 5.260 0.5158 1.0176 0.2718 41989TIP3 H282542 2.154 8.539 5.167 0.1501 -0.2330 0.0293 41990TIP3 OH282543 5.513 7.212 1.324 -0.0048 -0.8004 0.2576 41990TIP3 H182544 5.477 7.296 1.353 0.4055 0.0537 -1.5797 41990TIP3 H282545 5.607 7.220 1.339 0.3802 0.1350 -2.2796 41991TIP3 OH282546 0.057 9.830 4.021 -0.5746 -0.3562 0.0559 41991TIP3 H182547 0.056 9.866 3.932 0.3522 1.0423 0.5722 41991TIP3 H282548 0.027 9.740 4.011 -3.5658 0.6524 -1.2685 41992TIP3 OH282549 3.448 4.201 2.688 -0.3170 0.3856 0.4592 41992TIP3 H182550 3.381 4.133 2.695 0.5374 -0.7185 -1.2984 41992TIP3 H282551 3.420 4.255 2.613 2.0811 -1.8603 -2.3230 41993TIP3 OH282552 4.943 7.933 2.575 -0.0401 0.4989 0.4475 41993TIP3 H182553 4.880 7.999 2.604 1.2676 1.0839 2.1087 41993TIP3 H282554 4.892 7.852 2.568 -0.7511 0.6055 3.1941 41994TIP3 OH282555 0.622 8.603 3.231 -0.1019 0.1257 0.5644 41994TIP3 H182556 0.610 8.508 3.223 -1.1143 0.3985 -2.1003 41994TIP3 H282557 0.533 8.639 3.221 0.5901 1.4524 -1.3327 41995TIP3 OH282558 11.390 9.881 0.493 -0.0081 -0.3875 -0.5403 41995TIP3 H182559 11.327 9.810 0.485 -1.0302 0.4951 -0.5289 41995TIP3 H282560 11.406 9.910 0.403 -0.8075 0.3863 -0.4483 41996TIP3 OH282561 2.702 10.040 3.248 0.4653 -0.2642 0.3807 41996TIP3 H182562 2.778 10.003 3.203 1.0906 -0.1698 1.3264 41996TIP3 H282563 2.735 10.120 3.289 -0.1467 -0.2223 0.8081 41997TIP3 OH282564 10.848 10.478 9.229 1.0742 -0.6689 0.8703 41997TIP3 H182565 10.845 10.550 9.166 0.6707 -1.0841 0.4084 41997TIP3 H282566 10.941 10.469 9.250 0.9428 1.6742 2.9156 41998TIP3 OH282567 4.651 7.674 4.931 -0.0406 -0.3898 -0.0155 41998TIP3 H182568 4.738 7.667 4.971 0.0763 -1.0251 -0.3670 41998TIP3 H282569 4.594 7.621 4.987 -0.3541 0.5900 0.6139 41999TIP3 OH282570 6.723 8.907 1.091 0.1049 0.1044 -0.0989 41999TIP3 H182571 6.756 8.820 1.069 1.5499 0.8652 -1.0943 41999TIP3 H282572 6.761 8.965 1.025 -0.6735 1.5233 0.6458 42000TIP3 OH282573 11.248 8.156 4.722 -0.7249 0.0767 0.6945 42000TIP3 H182574 11.275 8.094 4.654 0.8610 0.2092 1.1414 42000TIP3 H282575 11.220 8.234 4.674 1.7605 0.7262 0.1099 42001TIP3 OH282576 4.157 0.760 2.303 -0.3700 0.0196 0.4071 42001TIP3 H182577 4.139 0.852 2.283 -0.8312 -0.1620 -0.0308 42001TIP3 H282578 4.181 0.760 2.396 -1.8690 0.4025 0.8303 42002TIP3 OH282579 9.677 7.057 1.168 -0.3660 0.2473 0.4119 42002TIP3 H182580 9.625 6.979 1.151 1.2298 -0.6296 -0.6711 42002TIP3 H282581 9.762 7.038 1.130 -0.0288 2.6694 -0.2314 42003TIP3 OH282582 9.983 8.315 1.043 0.1490 0.3531 -0.1948 42003TIP3 H182583 10.005 8.386 0.983 -3.2648 1.3664 -0.4135 42003TIP3 H282584 9.946 8.247 0.987 1.4171 -0.7944 0.2814 42004TIP3 OH282585 8.639 0.440 0.062 -0.0450 -0.2961 -0.5358 42004TIP3 H182586 8.580 0.381 0.108 -0.5747 0.7159 0.1191 42004TIP3 H282587 8.717 0.388 0.046 -0.5601 -1.2231 -0.1394 42005TIP3 OH282588 5.749 7.642 12.298 -0.0173 0.1465 -0.9263 42005TIP3 H182589 5.718 7.652 12.388 -0.0857 -0.2006 -0.9099 42005TIP3 H282590 5.691 7.697 12.246 -0.8575 -0.7404 -0.9360 42006TIP3 OH282591 9.477 0.815 2.714 0.5841 0.7802 -0.1050 42006TIP3 H182592 9.550 0.877 2.717 -0.8854 2.6639 -0.4966 42006TIP3 H282593 9.461 0.802 2.620 0.9650 -0.3413 -0.0263 42007TIP3 OH282594 1.010 3.875 2.624 -0.3235 0.1258 -0.3305 42007TIP3 H182595 1.085 3.867 2.683 -1.1765 -0.3474 0.7282 42007TIP3 H282596 1.003 3.969 2.608 0.5070 0.1691 -0.4560 42008TIP3 OH282597 1.546 0.883 4.465 -0.7031 -0.1901 -0.0411 42008TIP3 H182598 1.571 0.891 4.373 -0.7754 -0.3403 -0.0729 42008TIP3 H282599 1.456 0.852 4.463 -0.3376 -1.2921 0.0821 42009TIP3 OH282600 3.826 10.594 3.293 -0.2132 0.5308 -0.5285 42009TIP3 H182601 3.858 10.522 3.348 0.8070 1.0876 -0.3600 42009TIP3 H282602 3.766 10.643 3.349 -1.0810 -0.2934 -0.7115 42010TIP3 OH282603 0.249 10.794 13.275 -0.1548 0.2899 0.0734 42010TIP3 H182604 0.272 10.851 13.201 0.4302 -0.0244 0.0039 42010TIP3 H282605 0.318 10.728 13.276 -0.5075 -0.0799 0.5127 42011TIP3 OH282606 4.147 1.466 2.507 -0.2326 0.2879 0.2308 42011TIP3 H182607 4.232 1.450 2.467 -0.1368 -0.2331 0.6420 42011TIP3 H282608 4.087 1.408 2.459 -0.2651 0.2751 0.2869 42012TIP3 OH282609 3.617 11.574 11.360 -0.0978 -0.3442 -0.0609 42012TIP3 H182610 3.559 11.548 11.432 0.3994 -1.4995 -0.0641 42012TIP3 H282611 3.609 11.503 11.296 1.2925 -0.5064 -0.0725 42013TIP3 OH282612 7.631 2.470 1.350 0.3441 -0.5841 0.0865 42013TIP3 H182613 7.559 2.408 1.337 0.5524 -1.0124 0.9075 42013TIP3 H282614 7.697 2.443 1.287 -0.2937 -0.0334 -0.8519 42014TIP3 OH282615 7.674 3.513 0.842 0.8034 0.2279 0.3330 42014TIP3 H182616 7.612 3.541 0.775 2.1374 -0.9359 -1.5184 42014TIP3 H282617 7.625 3.452 0.897 0.2040 -0.5177 -0.9687 42015TIP3 OH282618 2.938 1.242 12.137 0.1676 -0.0354 -0.5145 42015TIP3 H182619 2.890 1.253 12.055 -0.2296 -0.0857 -0.2915 42015TIP3 H282620 2.874 1.264 12.205 0.9209 1.5228 -0.2588 42016TIP3 OH282621 0.361 5.587 11.189 -0.2529 0.2826 0.0598 42016TIP3 H182622 0.339 5.576 11.281 -1.9245 0.3412 -0.3041 42016TIP3 H282623 0.283 5.627 11.150 0.5121 0.4743 -1.3355 42017TIP3 OH282624 10.116 3.408 11.502 0.1263 0.5435 0.4178 42017TIP3 H182625 10.157 3.479 11.453 0.6628 -0.1393 -0.1505 42017TIP3 H282626 10.190 3.358 11.538 -0.2121 -0.2871 -0.0193 42018TIP3 OH282627 10.673 7.499 4.894 -0.8110 -0.0698 -0.7147 42018TIP3 H182628 10.600 7.539 4.943 -0.3371 -0.9322 0.7588 42018TIP3 H282629 10.708 7.433 4.954 1.7635 0.9293 -0.9980 42019TIP3 OH282630 2.364 4.052 1.734 -0.4468 0.1926 0.1675 42019TIP3 H182631 2.419 4.117 1.691 -1.0095 0.9362 0.5508 42019TIP3 H282632 2.364 3.977 1.674 0.2106 0.5363 -0.2738 42020TIP3 OH282633 9.724 4.047 12.263 -0.2947 -0.4223 -0.1315 42020TIP3 H182634 9.646 4.096 12.288 -1.3315 -0.9072 -2.2011 42020TIP3 H282635 9.793 4.113 12.258 -0.9207 0.2761 0.2644 42021TIP3 OH282636 9.049 4.011 10.427 0.0521 0.0397 0.6432 42021TIP3 H182637 8.982 3.960 10.383 1.8380 -1.4883 -0.4743 42021TIP3 H282638 9.008 4.041 10.508 -2.2882 0.1264 -0.5029 42022TIP3 OH282639 1.339 2.311 3.686 -0.5751 -0.0389 -0.1675 42022TIP3 H182640 1.325 2.386 3.743 -0.4285 0.0324 -0.2238 42022TIP3 H282641 1.410 2.263 3.727 -0.1405 0.2723 -0.5457 42023TIP3 OH282642 1.345 8.103 4.198 -0.2270 -0.1255 0.3559 42023TIP3 H182643 1.265 8.111 4.251 -0.9632 0.3369 -0.7745 42023TIP3 H282644 1.315 8.061 4.117 -0.0667 3.0416 -1.5092 42024TIP3 OH282645 7.870 7.050 3.098 0.0354 0.1834 -0.1820 42024TIP3 H182646 7.793 7.065 3.152 0.5049 0.4627 0.4172 42024TIP3 H282647 7.943 7.049 3.159 0.6264 0.9231 -0.8478 42025TIP3 OH282648 3.823 0.503 13.015 -0.1822 0.4563 -0.3239 42025TIP3 H182649 3.747 0.452 12.986 -1.4402 1.5146 0.9652 42025TIP3 H282650 3.829 0.486 13.109 0.8389 0.8601 -0.3007 42026TIP3 OH282651 6.164 3.398 0.761 -0.3673 0.2020 0.7004 42026TIP3 H182652 6.168 3.390 0.856 -0.1375 1.8401 0.8547 42026TIP3 H282653 6.250 3.433 0.736 -1.3247 2.3694 0.2181 42027TIP3 OH282654 3.982 4.446 2.507 0.3188 0.2379 -0.2792 42027TIP3 H182655 4.077 4.448 2.523 0.0375 2.1779 1.6065 42027TIP3 H282656 3.964 4.355 2.482 2.4510 -0.5834 0.8895 42028TIP3 OH282657 0.683 3.758 10.667 0.3268 0.4637 -0.1614 42028TIP3 H182658 0.762 3.720 10.707 -0.6801 -1.3481 0.2394 42028TIP3 H282659 0.667 3.705 10.589 -1.3028 -0.2385 0.5819 42029TIP3 OH282660 5.827 9.792 4.556 -0.4181 0.0257 0.2191 42029TIP3 H182661 5.797 9.826 4.472 2.6765 2.0994 -0.2007 42029TIP3 H282662 5.824 9.867 4.615 0.1373 -0.6846 1.1739 42030TIP3 OH282663 1.166 8.520 0.562 -0.0170 0.4988 -0.1822 42030TIP3 H182664 1.200 8.498 0.475 0.4716 -0.0912 0.1483 42030TIP3 H282665 1.193 8.446 0.617 0.6887 1.3985 0.7156 42031TIP3 OH282666 9.633 0.108 3.813 -0.6560 -0.0836 -0.2749 42031TIP3 H182667 9.601 0.149 3.894 -0.2676 0.8413 -0.5830 42031TIP3 H282668 9.647 0.016 3.837 -0.4050 0.2095 0.7608 42032TIP3 OH282669 10.789 7.491 1.846 -0.3076 0.2363 0.5541 42032TIP3 H182670 10.773 7.460 1.935 0.3158 -1.4756 0.1157 42032TIP3 H282671 10.749 7.424 1.790 0.0011 0.8712 -0.4575 42033TIP3 OH282672 1.760 9.085 2.270 -0.0142 0.9169 0.1575 42033TIP3 H182673 1.761 9.169 2.222 -1.2320 0.0353 -1.5157 42033TIP3 H282674 1.846 9.048 2.255 -0.6552 0.2381 -2.2575 42034TIP3 OH282675 10.277 9.387 0.761 0.0611 0.0756 0.8059 42034TIP3 H182676 10.361 9.343 0.747 -0.2281 -0.0687 -0.7254 42034TIP3 H282677 10.238 9.343 0.836 1.4266 0.2813 1.6643 42035TIP3 OH282678 2.299 7.895 13.155 0.5748 -0.3515 0.0160 42035TIP3 H182679 2.329 7.857 13.238 2.3311 -0.0051 -0.4365 42035TIP3 H282680 2.263 7.821 13.107 1.3905 -0.9357 0.2845 42036TIP3 OH282681 6.646 2.208 1.608 -0.3054 0.1502 -0.1555 42036TIP3 H182682 6.601 2.238 1.529 -1.0499 2.3291 1.0077 42036TIP3 H282683 6.717 2.153 1.576 0.0527 1.7973 -2.4295 42037TIP3 OH282684 10.998 5.569 2.966 0.5243 0.4826 0.6419 42037TIP3 H182685 11.052 5.500 2.928 -0.3688 -0.0141 0.2596 42037TIP3 H282686 10.982 5.541 3.056 0.3184 0.2790 0.5432 42038TIP3 OH282687 10.730 8.308 0.607 -0.1848 -0.9250 -0.6947 42038TIP3 H182688 10.812 8.263 0.586 0.9088 0.8707 -0.4806 42038TIP3 H282689 10.676 8.296 0.529 -0.3783 -3.3894 -0.2923 42039TIP3 OH282690 10.143 8.394 4.967 0.4770 0.2391 -0.3596 42039TIP3 H182691 10.055 8.357 4.955 0.0169 0.4485 1.8859 42039TIP3 H282692 10.178 8.347 5.042 0.8425 2.5872 1.0349 42040TIP3 OH282693 2.173 9.659 0.587 0.4266 0.4043 -0.0168 42040TIP3 H182694 2.118 9.583 0.572 0.6909 0.3200 -0.5765 42040TIP3 H282695 2.210 9.645 0.675 -3.0528 2.1005 1.9221 42041TIP3 OH282696 7.493 10.504 1.901 -0.3214 -0.8322 -0.3198 42041TIP3 H182697 7.516 10.426 1.953 -0.7469 0.5533 2.0689 42041TIP3 H282698 7.403 10.525 1.926 0.3245 1.3659 0.4102 42042TIP3 OH282699 0.782 5.076 4.568 0.3437 -0.0439 -0.0591 42042TIP3 H182700 0.706 5.072 4.511 -0.8214 0.0378 1.4456 42042TIP3 H282701 0.762 5.146 4.630 1.8896 0.3524 0.0354 42043TIP3 OH282702 8.690 0.990 2.973 0.0724 -0.1650 0.1127 42043TIP3 H182703 8.781 0.962 2.964 -0.0525 -0.4770 -0.2088 42043TIP3 H282704 8.671 1.036 2.890 0.3248 1.0304 0.6893 42044TIP3 OH282705 1.125 3.744 13.172 -0.1886 -0.0259 0.1272 42044TIP3 H182706 1.174 3.748 13.090 0.9761 -1.0723 0.7243 42044TIP3 H282707 1.181 3.692 13.230 -1.2669 0.1711 1.3855 42045TIP3 OH282708 8.773 4.420 2.338 -0.2787 0.1208 0.4167 42045TIP3 H182709 8.805 4.402 2.249 1.2145 1.6894 0.5820 42045TIP3 H282710 8.816 4.355 2.393 -0.3276 -0.1412 0.1462 42046TIP3 OH282711 1.672 7.351 2.847 0.2741 -0.1064 0.0660 42046TIP3 H182712 1.614 7.425 2.828 -0.9062 -1.0590 -0.1994 42046TIP3 H282713 1.757 7.391 2.865 0.3090 1.2052 -2.4774 42047TIP3 OH282714 0.941 6.517 2.457 -0.6863 0.5871 0.2153 42047TIP3 H182715 0.859 6.539 2.502 0.1938 -0.1138 2.2684 42047TIP3 H282716 0.993 6.597 2.460 -0.2990 0.3109 1.2539 42048TIP3 OH282717 1.301 0.244 1.486 0.4779 0.0337 1.0313 42048TIP3 H182718 1.223 0.292 1.459 0.8868 -0.5057 -1.3364 42048TIP3 H282719 1.374 0.296 1.453 0.9486 -1.7647 -0.9382 42049TIP3 OH282720 0.315 3.708 11.535 0.4717 -0.0010 -0.0576 42049TIP3 H182721 0.238 3.667 11.575 0.2593 0.4849 0.0360 42049TIP3 H282722 0.357 3.637 11.487 -0.1684 -0.2204 -0.3058 42050TIP3 OH282723 1.212 8.107 1.780 -0.0052 0.0296 0.1453 42050TIP3 H182724 1.157 8.120 1.702 -0.8913 -1.5524 0.4717 42050TIP3 H282725 1.293 8.071 1.746 -0.0035 0.2960 -0.1401 42051TIP3 OH282726 9.332 2.603 13.550 -0.0053 -0.3524 0.0745 42051TIP3 H182727 9.340 2.689 13.589 -0.1771 -0.7348 0.9685 42051TIP3 H282728 9.238 2.583 13.555 0.1962 -1.1272 1.0623 42052TIP3 OH282729 10.881 7.358 12.548 -0.4478 0.3692 -0.2963 42052TIP3 H182730 10.929 7.440 12.554 0.8613 -0.3652 -0.2834 42052TIP3 H282731 10.882 7.323 12.637 -1.9676 0.8359 -0.0654 42053TIP3 OH282732 11.429 10.196 2.919 0.2019 -0.3143 -0.0915 42053TIP3 H182733 11.496 10.245 2.870 -0.3916 0.3246 -0.2737 42053TIP3 H282734 11.454 10.207 3.011 1.0160 -1.0662 -0.2153 42054TIP3 OH282735 3.802 7.313 3.237 0.5080 -0.8760 0.1241 42054TIP3 H182736 3.790 7.399 3.196 2.1377 -0.8512 -0.3479 42054TIP3 H282737 3.892 7.314 3.268 0.2834 -2.1223 0.8648 42055TIP3 OH282738 1.571 0.328 2.918 -0.8137 0.3772 0.8625 42055TIP3 H182739 1.572 0.358 2.826 1.1847 -0.0035 0.7017 42055TIP3 H282740 1.578 0.409 2.969 0.1634 0.4919 0.5782 42056TIP3 OH282741 11.047 0.743 13.390 1.0329 -0.5672 0.3134 42056TIP3 H182742 11.092 0.683 13.330 1.2966 0.3146 -0.4087 42056TIP3 H282743 10.997 0.687 13.448 -1.1904 -1.4695 -2.2497 42057TIP3 OH282744 3.146 9.758 3.934 0.0980 0.3844 -0.3165 42057TIP3 H182745 3.233 9.771 3.896 1.3853 -1.8684 1.5762 42057TIP3 H282746 3.093 9.726 3.862 0.8434 1.6346 -1.4802 42058TIP3 OH282747 0.614 9.652 3.678 -0.0415 -0.3110 -0.6154 42058TIP3 H182748 0.522 9.649 3.705 -0.1598 -0.3380 -1.0212 42058TIP3 H282749 0.654 9.716 3.738 0.1819 -1.9175 1.0533 42059TIP3 OH282750 9.884 0.674 11.660 -0.1904 0.2342 -0.6503 42059TIP3 H182751 9.799 0.633 11.645 0.0458 0.3905 -2.7793 42059TIP3 H282752 9.947 0.605 11.639 0.1949 0.8517 -1.5795 42060TIP3 OH282753 2.006 5.981 1.442 0.0887 0.7574 0.1175 42060TIP3 H182754 2.076 5.942 1.390 1.2695 1.0099 1.4578 42060TIP3 H282755 2.046 5.999 1.527 -1.5964 0.9740 0.9073 42061TIP3 OH282756 5.981 8.897 3.263 -0.1251 0.3134 0.2074 42061TIP3 H182757 5.946 8.821 3.216 -1.1654 0.8257 0.1373 42061TIP3 H282758 5.908 8.930 3.314 0.1964 1.5076 -0.0686 42062TIP3 OH282759 4.624 7.653 1.392 0.0074 0.3040 -0.2458 42062TIP3 H182760 4.654 7.660 1.483 -0.6872 -0.7208 0.0807 42062TIP3 H282761 4.649 7.736 1.352 2.1497 -0.0104 0.3338 42063TIP3 OH282762 9.726 10.644 0.600 0.2731 -0.4618 0.1167 42063TIP3 H182763 9.671 10.602 0.666 -1.4339 -0.2139 -1.0693 42063TIP3 H282764 9.699 10.604 0.517 0.6926 0.8771 -0.6993 42064TIP3 OH282765 2.922 2.203 1.794 0.3282 -0.4345 0.1841 42064TIP3 H182766 2.954 2.209 1.884 1.2038 -0.9841 -0.0839 42064TIP3 H282767 2.956 2.120 1.762 -2.0122 -1.4676 0.1339 42065TIP3 OH282768 0.218 0.427 3.740 -0.0760 -0.2728 0.0934 42065TIP3 H182769 0.165 0.355 3.705 0.3582 0.4585 -2.1950 42065TIP3 H282770 0.303 0.417 3.698 0.8571 0.0592 1.7943 42066TIP3 OH282771 3.035 5.648 3.777 -0.6319 0.7173 -0.0171 42066TIP3 H182772 2.994 5.574 3.732 -2.1210 1.7389 -0.3879 42066TIP3 H282773 3.070 5.703 3.708 -0.5526 0.9404 0.1979 42067TIP3 OH282774 0.649 6.947 1.962 -0.1072 -0.4720 0.8268 42067TIP3 H182775 0.605 7.025 1.996 -2.0064 -0.7620 -0.8022 42067TIP3 H282776 0.724 6.980 1.913 -0.8448 0.3509 0.2274 42068TIP3 OH282777 2.288 6.790 3.566 -0.2303 -0.6633 -0.5900 42068TIP3 H182778 2.355 6.780 3.633 2.0986 0.6484 -2.5551 42068TIP3 H282779 2.306 6.719 3.504 -0.7955 -0.4075 -1.0585 42069TIP3 OH282780 1.598 7.844 3.480 0.5487 0.0389 0.0214 42069TIP3 H182781 1.624 7.901 3.408 0.4107 -0.9015 -0.8084 42069TIP3 H282782 1.577 7.903 3.552 0.1386 1.0331 -0.8867 42070TIP3 OH282783 11.015 6.798 3.677 -0.2446 -0.0728 0.0737 42070TIP3 H182784 11.085 6.834 3.730 -1.3550 2.2826 0.0923 42070TIP3 H282785 11.051 6.796 3.588 0.7699 -1.6458 0.4902 42071TIP3 OH282786 9.485 0.172 3.027 -0.5511 -0.5071 0.4705 42071TIP3 H182787 9.445 0.098 2.981 0.8737 -1.6619 1.0279 42071TIP3 H282788 9.484 0.147 3.119 -1.0099 0.6494 0.7956 42072TIP3 OH282789 5.614 4.514 3.074 0.4275 0.6421 -0.4531 42072TIP3 H182790 5.591 4.606 3.081 0.8082 0.8963 -2.1860 42072TIP3 H282791 5.560 4.481 3.002 0.3788 -0.4790 0.0655 42073TIP3 OH282792 9.003 6.975 3.556 0.1438 -0.2438 0.2388 42073TIP3 H182793 8.966 6.890 3.581 0.2515 0.0414 1.4673 42073TIP3 H282794 8.947 7.039 3.601 -0.9841 0.4569 -2.0093 42074TIP3 OH282795 1.125 6.384 3.314 0.0559 0.3516 0.4634 42074TIP3 H182796 1.147 6.376 3.222 2.4574 -2.3163 1.1191 42074TIP3 H282797 1.042 6.338 3.324 1.3567 -2.2255 0.0592 42075TIP3 OH282798 0.952 0.423 5.086 -0.2620 -0.3631 0.2284 42075TIP3 H182799 1.044 0.445 5.097 -0.9045 1.5286 2.5232 42075TIP3 H282800 0.906 0.507 5.088 -2.1782 -1.3574 0.9653 42076TIP3 OH282801 10.480 10.728 1.303 -0.6669 -0.3745 0.0122 42076TIP3 H182802 10.395 10.704 1.340 -0.9721 1.8113 0.9246 42076TIP3 H282803 10.544 10.703 1.370 -1.0610 1.9540 1.3754 42077TIP3 OH282804 1.498 11.298 10.985 -0.1224 0.4643 -0.8770 42077TIP3 H182805 1.505 11.233 10.914 -0.9517 -0.8333 0.1781 42077TIP3 H282806 1.518 11.248 11.064 -0.4489 1.5900 -0.0693 42078TIP3 OH282807 10.303 5.220 3.171 -0.5354 0.5721 -0.4945 42078TIP3 H182808 10.376 5.275 3.200 -0.5329 0.7130 -0.7704 42078TIP3 H282809 10.259 5.195 3.253 0.3682 -0.2937 -0.2456 42079TIP3 OH282810 2.740 6.063 1.496 -0.2895 -0.5798 0.1338 42079TIP3 H182811 2.749 6.156 1.475 -0.3846 -0.6784 -0.3700 42079TIP3 H282812 2.826 6.038 1.531 -0.8659 0.1602 2.2417 42080TIP3 OH282813 11.463 7.970 5.022 0.1314 0.0814 0.6071 42080TIP3 H182814 11.491 7.886 5.057 2.4923 0.2339 -0.6994 42080TIP3 H282815 11.529 8.032 5.054 -0.8442 1.2220 0.4976 42081TIP3 OH282816 3.420 7.979 1.920 0.1779 0.0128 0.5405 42081TIP3 H182817 3.439 7.886 1.928 1.5515 -0.0093 -1.9398 42081TIP3 H282818 3.325 7.984 1.907 0.0396 -0.9814 1.1036 42082TIP3 OH282819 6.143 8.604 11.033 0.4484 -0.6115 -0.0653 42082TIP3 H182820 6.209 8.669 11.057 -1.5586 1.3508 0.4869 42082TIP3 H282821 6.125 8.622 10.940 -1.3323 0.8533 0.5201 42083TIP3 OH282822 11.566 1.849 4.571 0.0509 -0.4260 0.1774 42083TIP3 H182823 11.507 1.812 4.637 1.1219 -0.8749 0.9131 42083TIP3 H282824 11.631 1.898 4.622 0.1503 0.3105 -0.6337 42084TIP3 OH282825 3.081 10.392 3.774 0.2570 -0.1714 -0.2207 42084TIP3 H182826 3.054 10.300 3.774 -0.9885 0.1777 -0.4720 42084TIP3 H282827 3.125 10.405 3.690 -1.2933 -0.0728 -1.0504 42085TIP3 OH282828 8.154 4.102 1.318 0.3313 -0.9236 0.0817 42085TIP3 H182829 8.135 4.020 1.363 -1.9290 -0.9250 -0.7867 42085TIP3 H282830 8.175 4.077 1.228 2.1706 -0.7080 0.4132 42086TIP3 OH282831 0.271 6.685 0.890 0.7023 0.0976 0.6947 42086TIP3 H182832 0.183 6.704 0.922 0.0047 1.1054 -1.6035 42086TIP3 H282833 0.289 6.595 0.918 -2.3844 -1.3237 -1.3599 42087TIP3 OH282834 10.447 11.421 3.014 -0.2237 0.3917 -0.0335 42087TIP3 H182835 10.405 11.352 3.065 0.5958 -1.0601 -1.2438 42087TIP3 H282836 10.452 11.386 2.926 -0.7380 2.4575 -0.9441 42088TIP3 OH282837 8.711 9.884 1.437 -0.0316 0.2280 -0.2578 42088TIP3 H182838 8.649 9.899 1.366 -0.6398 -1.5688 -0.1607 42088TIP3 H282839 8.726 9.970 1.475 -1.3375 0.9099 -1.2185 42089TIP3 OH282840 0.314 6.410 13.508 -0.1117 0.1887 -0.6583 42089TIP3 H182841 0.305 6.369 13.593 -1.1918 -0.7266 -1.1902 42089TIP3 H282842 0.293 6.502 13.523 -1.0656 -0.1132 -0.0712 42090TIP3 OH282843 10.001 5.225 13.416 -0.1247 0.2217 0.1202 42090TIP3 H182844 9.921 5.241 13.366 -0.5951 1.0040 1.0876 42090TIP3 H282845 9.972 5.223 13.508 1.1451 2.1596 0.6285 42091TIP3 OH282846 8.215 2.959 2.222 0.3750 -0.5592 -0.2868 42091TIP3 H182847 8.169 2.999 2.148 1.0730 -0.0980 -0.4787 42091TIP3 H282848 8.300 3.003 2.224 -0.2336 0.6299 1.8296 42092TIP3 OH282849 1.475 9.743 0.442 0.0663 0.4873 0.1398 42092TIP3 H182850 1.435 9.711 0.522 -0.3846 -0.3349 -0.4025 42092TIP3 H282851 1.407 9.797 0.401 -0.9649 -1.7981 -1.3316 42093TIP3 OH282852 7.702 5.517 2.351 0.3050 0.3308 -0.6573 42093TIP3 H182853 7.706 5.461 2.429 -1.5438 0.6242 -0.3232 42093TIP3 H282854 7.720 5.605 2.385 0.2305 0.3611 -0.6983 42094TIP3 OH282855 0.323 11.453 4.158 -0.0967 -0.1456 -0.1380 42094TIP3 H182856 0.238 11.437 4.197 -0.3721 -0.0788 -0.6999 42094TIP3 H282857 0.355 11.366 4.132 -0.9035 0.0138 -1.7744 42095TIP3 OH282858 10.564 9.381 1.214 0.8220 0.7619 0.3351 42095TIP3 H182859 10.557 9.323 1.138 0.3604 0.7365 0.3935 42095TIP3 H282860 10.597 9.463 1.179 -0.4632 1.1262 -0.0992 42096TIP3 OH282861 10.312 11.327 3.884 -0.1934 0.4233 -0.4191 42096TIP3 H182862 10.336 11.244 3.841 -0.0765 1.0451 -1.6135 42096TIP3 H282863 10.381 11.341 3.949 2.1355 1.4967 -2.8846 42097TIP3 OH282864 7.046 3.734 11.453 0.0753 0.1556 0.1885 42097TIP3 H182865 6.960 3.723 11.493 -0.0304 0.1387 -0.0364 42097TIP3 H282866 7.089 3.800 11.506 -0.6507 1.2976 -0.5758 42098TIP3 OH282867 3.208 7.144 2.345 -0.3321 -0.5899 0.3611 42098TIP3 H182868 3.116 7.147 2.371 -0.5809 0.2244 -0.5403 42098TIP3 H282869 3.245 7.226 2.379 -0.1294 -0.5435 0.0270 42099TIP3 OH282870 5.216 10.472 1.977 -0.1342 0.3440 -0.6739 42099TIP3 H182871 5.213 10.486 1.883 0.1473 1.5082 -0.5185 42099TIP3 H282872 5.152 10.533 2.013 0.6974 0.8619 -0.0271 42100TIP3 OH282873 9.985 8.883 4.629 0.2869 0.2524 0.2794 42100TIP3 H182874 10.051 8.928 4.681 0.2688 0.3561 0.2133 42100TIP3 H282875 10.027 8.801 4.602 -0.1258 -0.3675 1.4704 42101TIP3 OH282876 11.613 8.701 12.481 0.5862 0.0305 -0.3319 42101TIP3 H182877 11.536 8.745 12.444 0.8293 0.6190 -0.1594 42101TIP3 H282878 11.577 8.628 12.532 0.1864 -0.1063 -0.8051 42102TIP3 OH282879 5.663 10.471 2.707 0.6990 0.6128 0.1954 42102TIP3 H182880 5.660 10.537 2.639 -0.1626 -0.1211 -0.5153 42102TIP3 H282881 5.736 10.414 2.682 1.2978 1.1466 0.6857 42103TIP3 OH282882 9.190 7.965 3.619 0.4828 -0.3970 0.2140 42103TIP3 H182883 9.283 7.983 3.604 0.0164 0.2402 -2.5585 42103TIP3 H282884 9.145 8.039 3.579 -1.2508 -0.0324 2.6589 42104TIP3 OH282885 0.008 10.751 3.463 -0.1299 0.7738 0.6351 42104TIP3 H182886 0.077 10.729 3.525 1.0459 1.4452 -0.3704 42104TIP3 H282887 0.047 10.735 3.377 -1.8212 -0.4755 0.0338 42105TIP3 OH282888 4.595 3.810 2.223 -0.1718 0.2792 -0.0177 42105TIP3 H182889 4.668 3.749 2.222 1.1831 1.8098 -1.7928 42105TIP3 H282890 4.601 3.856 2.139 -2.3814 1.3932 0.3550 42106TIP3 OH282891 4.492 0.385 3.236 0.1530 0.5479 -0.1391 42106TIP3 H182892 4.522 0.318 3.175 0.6224 -0.2677 0.9571 42106TIP3 H282893 4.427 0.341 3.290 -1.3888 1.6775 -0.9965 42107TIP3 OH282894 11.029 8.600 0.030 -0.4682 0.3426 0.3066 42107TIP3 H182895 11.109 8.627 0.076 -0.0021 -0.6879 0.1462 42107TIP3 H282896 11.013 8.511 0.062 -1.6554 0.6037 0.4559 42108TIP3 OH282897 3.177 9.723 4.722 -0.1722 0.0366 0.0460 42108TIP3 H182898 3.083 9.733 4.736 0.1791 0.4071 2.5835 42108TIP3 H282899 3.188 9.631 4.698 -1.1607 -0.0616 -0.0822 42109TIP3 OH282900 0.605 5.845 2.428 -0.6253 -0.1102 -0.4151 42109TIP3 H182901 0.569 5.911 2.488 -2.3548 -0.3619 -1.1183 42109TIP3 H282902 0.529 5.814 2.379 0.4146 -1.5118 -1.1882 42110TIP3 OH282903 2.526 9.001 2.284 0.0562 -0.1686 -0.0867 42110TIP3 H182904 2.519 9.090 2.319 -1.5084 0.8385 -2.6573 42110TIP3 H282905 2.525 8.945 2.362 -0.9206 1.9724 1.5691 42111TIP3 OH282906 2.699 4.413 0.952 -0.1050 0.2195 0.2616 42111TIP3 H182907 2.650 4.337 0.920 0.1096 0.7287 -1.3647 42111TIP3 H282908 2.639 4.458 1.011 -0.8066 -0.3324 -0.0249 42112TIP3 OH282909 3.765 8.493 13.063 -0.1212 -0.3703 0.3747 42112TIP3 H182910 3.691 8.552 13.079 -0.3015 -0.8843 1.5640 42112TIP3 H282911 3.751 8.459 12.975 0.4078 1.9351 -0.6537 42113TIP3 OH282912 10.493 11.181 0.928 0.6344 0.4646 -0.1021 42113TIP3 H182913 10.457 11.196 0.841 -0.1147 0.8651 0.2680 42113TIP3 H282914 10.417 11.165 0.984 0.8851 2.5335 0.9296 42114TIP3 OH282915 9.243 7.094 4.575 -0.2494 -0.0918 0.0966 42114TIP3 H182916 9.249 7.000 4.558 -0.0910 -0.0076 -0.3371 42114TIP3 H282917 9.157 7.106 4.615 0.2432 -0.6002 1.3806 42115TIP3 OH282918 1.154 5.953 3.647 -0.5203 0.4572 0.2232 42115TIP3 H182919 1.246 5.979 3.649 -0.9953 2.2402 1.7066 42115TIP3 H282920 1.154 5.872 3.596 1.6746 1.0742 -0.9311 42116TIP3 OH282921 7.688 8.429 4.047 0.6226 -0.1068 0.0748 42116TIP3 H182922 7.760 8.412 3.986 0.0468 -2.8634 0.0522 42116TIP3 H282923 7.679 8.349 4.098 -0.5956 1.2053 2.0856 42117TIP3 OH282924 8.896 2.836 3.750 0.6035 -0.4458 -0.0040 42117TIP3 H182925 8.846 2.881 3.817 1.2283 -1.9175 1.5153 42117TIP3 H282926 8.988 2.850 3.775 0.8371 -1.2936 -0.3409 42118TIP3 OH282927 1.572 6.550 1.467 -0.3633 0.3438 0.7498 42118TIP3 H182928 1.579 6.636 1.426 0.8606 0.8681 1.9768 42118TIP3 H282929 1.662 6.520 1.477 -0.7087 -0.5105 1.4986 42119TIP3 OH282930 1.993 1.762 12.576 0.2928 0.5132 -0.2956 42119TIP3 H182931 1.931 1.701 12.617 0.1303 0.1079 -1.1228 42119TIP3 H282932 2.046 1.795 12.648 1.1106 -1.4364 0.0394 42120TIP3 OH282933 3.304 10.822 0.457 0.8446 0.0954 0.2015 42120TIP3 H182934 3.380 10.769 0.480 -0.5738 -1.3047 1.9690 42120TIP3 H282935 3.304 10.893 0.522 0.6988 0.1197 0.1758 42121TIP3 OH282936 11.582 5.882 1.861 -0.3338 0.1891 0.0121 42121TIP3 H182937 11.554 5.802 1.817 -1.5663 0.9104 -0.5860 42121TIP3 H282938 11.677 5.876 1.865 -0.4515 -1.7197 0.8141 42122TIP3 OH282939 9.132 11.550 2.430 0.2799 0.6671 0.8026 42122TIP3 H182940 9.075 11.562 2.354 -0.5823 -2.7264 0.7532 42122TIP3 H282941 9.072 11.547 2.505 0.5999 -0.5111 1.0373 42123TIP3 OH282942 11.653 9.429 2.099 -0.0283 -0.1674 0.2389 42123TIP3 H182943 11.590 9.438 2.170 0.9348 -3.1801 1.6302 42123TIP3 H282944 11.599 9.415 2.021 -1.1121 -0.4930 1.0174 42124TIP3 OH282945 11.407 3.168 1.321 0.1789 0.4240 -0.0988 42124TIP3 H182946 11.484 3.217 1.294 0.7458 -0.4373 -0.0721 42124TIP3 H282947 11.358 3.228 1.377 0.0917 1.4739 -1.2629 42125TIP3 OH282948 8.710 8.949 1.022 -0.3307 0.4499 -0.0205 42125TIP3 H182949 8.688 8.971 0.932 0.6537 0.5845 -0.2447 42125TIP3 H282950 8.683 8.858 1.032 -2.9634 1.2026 0.4179 42126TIP3 OH282951 2.318 1.992 12.726 0.7424 -0.0169 -0.2038 42126TIP3 H182952 2.241 2.032 12.767 1.4164 0.9116 0.1977 42126TIP3 H282953 2.346 2.055 12.660 1.7005 0.0951 0.2906 42127TIP3 OH282954 5.173 7.469 0.239 -0.4902 0.0065 0.1332 42127TIP3 H182955 5.193 7.375 0.237 -0.0668 0.0979 0.1052 42127TIP3 H282956 5.137 7.483 0.327 1.6367 0.2520 1.0272 42128TIP3 OH282957 0.173 7.363 10.980 0.2221 -0.2123 -0.4775 42128TIP3 H182958 0.254 7.383 10.933 1.9821 -1.2086 1.9297 42128TIP3 H282959 0.153 7.443 11.029 -0.0190 -0.1159 -0.7288 42129TIP3 OH282960 4.732 7.586 3.169 0.4850 0.2268 0.6406 42129TIP3 H182961 4.796 7.541 3.224 2.1720 1.3042 -0.3560 42129TIP3 H282962 4.647 7.564 3.208 1.4659 -0.9171 2.2502 42130TIP3 OH282963 10.499 9.029 4.901 -0.2342 -0.1237 -0.9144 42130TIP3 H182964 10.441 9.105 4.908 -1.3184 -0.9638 -0.6650 42130TIP3 H282965 10.444 8.954 4.922 0.6157 -1.0752 -1.9547 42131TIP3 OH282966 0.240 2.896 12.737 -0.6144 0.3062 -0.4230 42131TIP3 H182967 0.268 2.986 12.751 -1.0425 0.3876 -0.0588 42131TIP3 H282968 0.189 2.874 12.815 -2.3503 0.4792 -1.4759 42132TIP3 OH282969 7.275 6.447 13.034 0.1860 -0.0797 -0.1637 42132TIP3 H182970 7.194 6.490 13.008 -0.9576 -2.5525 -0.9883 42132TIP3 H282971 7.263 6.426 13.127 0.4410 0.6521 0.0450 42133TIP3 OH282972 10.104 8.868 2.136 -0.0894 0.4011 -0.4787 42133TIP3 H182973 10.024 8.914 2.112 0.5030 1.6089 -0.2077 42133TIP3 H282974 10.099 8.858 2.231 -0.2655 -0.2038 -0.5477 42134TIP3 OH282975 5.284 10.084 4.183 0.0932 0.4275 0.4525 42134TIP3 H182976 5.375 10.087 4.214 0.9085 -0.6091 -1.6605 42134TIP3 H282977 5.291 10.095 4.089 -2.0279 0.5551 0.2685 42135TIP3 OH282978 3.927 8.881 1.622 0.5565 0.5564 -0.3226 42135TIP3 H182979 4.010 8.907 1.584 1.0280 1.1110 1.0216 42135TIP3 H282980 3.925 8.786 1.613 2.7032 0.1554 2.1340 42136TIP3 OH282981 5.354 8.973 2.688 -0.8215 0.4743 0.1790 42136TIP3 H182982 5.339 9.068 2.689 -0.9444 0.4585 -0.0157 42136TIP3 H282983 5.410 8.959 2.612 -0.5866 0.4217 0.3619 42137TIP3 OH282984 11.053 9.911 4.804 0.6519 -0.0107 0.2259 42137TIP3 H182985 10.978 9.874 4.851 -0.6993 0.3668 -1.5489 42137TIP3 H282986 11.096 9.967 4.868 -0.1825 -0.7421 1.4743 42138TIP3 OH282987 10.393 10.878 2.389 -0.5900 -0.5561 -0.3552 42138TIP3 H182988 10.378 10.972 2.378 -0.7306 -0.7332 -1.9784 42138TIP3 H282989 10.487 10.867 2.373 -0.7449 -0.7914 -1.1654 42139TIP3 OH282990 11.629 7.427 3.448 0.5163 -0.2665 0.0277 42139TIP3 H182991 11.661 7.374 3.375 -0.5261 0.1494 -0.7563 42139TIP3 H282992 11.584 7.364 3.505 -0.0519 -0.3471 -0.5053 42140TIP3 OH282993 7.715 9.698 4.885 0.4337 -0.7351 -0.6729 42140TIP3 H182994 7.675 9.784 4.900 1.3379 -0.4727 0.4278 42140TIP3 H282995 7.654 9.636 4.924 1.5942 -0.2379 2.2615 42141TIP3 OH282996 8.696 6.526 2.566 -0.0208 -0.1774 0.2332 42141TIP3 H182997 8.775 6.579 2.551 -0.0360 -0.6674 -1.8363 42141TIP3 H282998 8.719 6.469 2.639 0.8829 0.9156 0.8416 42142TIP3 OH282999 7.400 1.495 1.826 -0.1857 -0.4153 -0.6796 42142TIP3 H183000 7.490 1.477 1.854 -0.9497 0.0502 2.4890 42142TIP3 H283001 7.402 1.487 1.730 3.6014 1.3556 -0.9164 42143TIP3 OH283002 1.713 8.101 3.328 0.4516 -0.1114 -0.3821 42143TIP3 H183003 1.778 8.082 3.396 -0.2552 0.1387 0.3703 42143TIP3 H283004 1.762 8.149 3.261 0.6573 1.8058 1.0469 42144TIP3 OH283005 4.469 7.966 0.183 0.8696 0.0982 0.0251 42144TIP3 H183006 4.513 7.885 0.155 1.5726 0.0866 1.1175 42144TIP3 H283007 4.438 7.947 0.271 -1.5609 0.0432 -0.7542 42145TIP3 OH283008 2.136 8.152 4.021 -0.8667 -0.5604 -0.2036 42145TIP3 H183009 2.181 8.146 4.106 -3.1468 -0.1230 1.1077 42145TIP3 H283010 2.148 8.243 3.994 -1.3682 -0.3103 0.3899 42146TIP3 OH283011 1.393 5.704 1.622 0.3682 -0.2803 0.1615 42146TIP3 H183012 1.430 5.617 1.605 1.0059 -0.1267 0.7546 42146TIP3 H283013 1.468 5.759 1.645 0.1203 0.7108 -1.2461 42147TIP3 OH283014 8.961 4.611 3.119 -0.0264 0.6190 0.2023 42147TIP3 H183015 8.929 4.540 3.064 -1.1785 1.0175 0.3165 42147TIP3 H283016 8.993 4.677 3.057 0.9891 0.0407 0.0968 42148TIP3 OH283017 0.177 8.667 5.085 0.1013 -0.0596 -0.2873 42148TIP3 H183018 0.093 8.695 5.120 -0.3522 2.3428 -2.9340 42148TIP3 H283019 0.242 8.707 5.143 -0.5945 1.2317 -0.3769 42149TIP3 OH283020 0.432 9.079 13.349 -0.2823 -0.0716 0.6749 42149TIP3 H183021 0.453 9.108 13.260 -2.0836 1.1854 0.5937 42149TIP3 H283022 0.399 9.158 13.392 -2.1506 -1.2626 1.5563 42150TIP3 OH283023 10.121 1.991 3.583 -0.2453 0.5111 0.2945 42150TIP3 H183024 10.046 1.986 3.524 0.0377 3.4400 -0.5102 42150TIP3 H283025 10.099 2.061 3.644 0.8011 -0.3242 1.6927 42151TIP3 OH283026 8.277 7.061 11.765 0.4393 -0.1220 0.1700 42151TIP3 H183027 8.201 7.006 11.748 -0.1673 0.4041 1.1197 42151TIP3 H283028 8.342 7.032 11.701 -1.4901 1.3802 -2.6990 42152TIP3 OH283029 11.310 5.753 1.331 -0.3423 -0.5113 -0.1763 42152TIP3 H183030 11.265 5.745 1.416 -0.9751 0.3212 -0.4170 42152TIP3 H283031 11.251 5.807 1.278 1.2441 1.1713 -0.3056 42153TIP3 OH283032 0.456 10.061 10.426 -0.0583 0.0839 0.6702 42153TIP3 H183033 0.534 10.078 10.373 -0.8586 -0.0089 -0.5675 42153TIP3 H283034 0.468 9.971 10.457 0.0697 -0.1313 0.0119 42154TIP3 OH283035 9.921 7.088 2.693 0.1641 -0.1911 -0.1029 42154TIP3 H183036 10.002 7.038 2.685 0.4539 0.1923 0.3761 42154TIP3 H283037 9.925 7.152 2.622 0.5492 0.1928 0.2611 42155TIP3 OH283038 7.161 7.225 3.956 0.2943 0.3696 0.1942 42155TIP3 H183039 7.253 7.247 3.971 0.3741 -0.5656 1.1361 42155TIP3 H283040 7.113 7.272 4.024 0.1725 0.0674 0.3191 42156TIP3 OH283041 11.346 9.440 3.985 -0.5634 0.6436 -0.1784 42156TIP3 H183042 11.374 9.369 4.042 0.0682 -0.1260 -1.4102 42156TIP3 H283043 11.269 9.406 3.940 -1.6552 1.6039 0.8919 42157TIP3 OH283044 10.020 8.880 10.202 0.3897 0.1339 -0.3799 42157TIP3 H183045 10.071 8.959 10.219 1.3079 -0.0852 -1.9255 42157TIP3 H283046 10.051 8.818 10.268 0.8043 0.5750 -0.1490 42158TIP3 OH283047 9.147 3.156 1.573 0.3715 0.5597 0.1401 42158TIP3 H183048 9.118 3.235 1.528 -0.4963 -0.5046 -1.2780 42158TIP3 H283049 9.235 3.139 1.538 -0.2668 -0.2186 -1.1751 42159TIP3 OH283050 0.884 6.036 3.625 -0.6741 -0.2080 -0.6712 42159TIP3 H183051 0.972 6.004 3.607 -0.8088 -0.4129 -0.9754 42159TIP3 H283052 0.841 5.963 3.669 0.0500 0.7196 1.7439 42160TIP3 OH283053 9.567 1.570 0.655 0.4641 0.3124 0.1527 42160TIP3 H183054 9.534 1.659 0.669 -0.2810 0.0381 0.1668 42160TIP3 H283055 9.503 1.529 0.598 0.2558 -0.5520 0.9874 42161TIP3 OH283056 9.774 10.296 4.915 -0.0436 0.4425 0.2644 42161TIP3 H183057 9.682 10.294 4.941 0.3180 -0.5821 1.5858 42161TIP3 H283058 9.810 10.373 4.959 -0.1572 0.5411 0.1829 42162TIP3 OH283059 2.582 1.667 1.885 -0.5003 0.3445 0.3582 42162TIP3 H183060 2.571 1.722 1.962 0.8400 -1.0455 1.6073 42162TIP3 H283061 2.636 1.719 1.825 -0.3759 0.8985 0.9493 42163TIP3 OH283062 2.799 9.979 3.925 0.0191 -0.0919 0.4743 42163TIP3 H183063 2.879 10.015 3.888 -0.7437 0.3132 -0.8555 42163TIP3 H283064 2.743 9.961 3.850 -1.3326 0.0851 1.3836 42164TIP3 OH283065 10.071 4.877 2.288 -0.4236 -0.1751 -0.2247 42164TIP3 H183066 10.125 4.930 2.347 -0.5449 -0.9109 0.5729 42164TIP3 H283067 10.131 4.846 2.221 -0.1919 0.3298 -0.2562 42165TIP3 OH283068 7.009 0.874 2.366 -0.0783 0.1156 -0.7375 42165TIP3 H183069 6.982 0.966 2.365 -0.8946 -0.0930 0.2376 42165TIP3 H283070 6.931 0.826 2.393 0.0562 -0.9859 -2.2042 42166TIP3 OH283071 0.239 8.167 3.588 0.7786 0.5988 0.1343 42166TIP3 H183072 0.315 8.214 3.622 1.5746 -0.4908 -0.0951 42166TIP3 H283073 0.235 8.086 3.638 0.0404 0.4322 -0.1718 42167TIP3 OH283074 2.726 2.052 1.059 0.2845 -0.6303 -0.1816 42167TIP3 H183075 2.665 2.026 1.127 1.3092 -0.5471 0.7992 42167TIP3 H283076 2.738 1.973 1.006 0.3022 -1.0131 0.3862 42168TIP3 OH283077 8.989 6.666 0.822 -0.2896 0.0036 0.1703 42168TIP3 H183078 8.973 6.572 0.831 -0.9106 -0.6463 -4.8658 42168TIP3 H283079 9.078 6.672 0.788 0.7421 1.6250 2.7709 42169TIP3 OH283080 9.246 4.251 9.963 -0.4569 0.8434 -0.0684 42169TIP3 H183081 9.153 4.231 9.976 -0.3187 0.7597 0.9088 42169TIP3 H283082 9.282 4.171 9.926 -0.7198 0.7790 -0.1921 42170TIP3 OH283083 9.420 11.155 2.282 0.6144 -0.1777 0.4320 42170TIP3 H183084 9.481 11.207 2.334 -1.0406 0.1272 2.1450 42170TIP3 H283085 9.377 11.218 2.225 0.0122 0.0496 1.1237 42171TIP3 OH283086 8.378 5.744 0.787 0.2219 -0.2033 0.2446 42171TIP3 H183087 8.407 5.808 0.853 0.0286 0.5919 -0.4289 42171TIP3 H283088 8.393 5.659 0.829 0.7328 0.2669 1.0582 42172TIP3 OH283089 10.162 7.110 2.263 -0.1146 -1.2068 0.5384 42172TIP3 H183090 10.181 7.034 2.319 -1.1035 -0.2256 2.2675 42172TIP3 H283091 10.217 7.180 2.298 -0.3205 -0.7175 -0.0972 42173TIP3 OH283092 11.083 4.589 3.078 -0.6467 0.0447 0.4298 42173TIP3 H183093 11.035 4.637 3.010 -3.1101 0.5119 2.3073 42173TIP3 H283094 11.014 4.558 3.137 1.3370 -0.6193 2.5225 42174TIP3 OH283095 10.855 9.441 3.955 -0.0379 -0.6808 0.4121 42174TIP3 H183096 10.793 9.417 4.024 -1.0132 -0.7961 -0.4861 42174TIP3 H283097 10.801 9.453 3.877 1.0829 -0.9121 -0.4264 42175TIP3 OH283098 4.442 2.496 1.322 0.9634 -0.3998 -0.1447 42175TIP3 H183099 4.447 2.589 1.344 -1.4713 -0.7475 2.2983 42175TIP3 H283100 4.479 2.451 1.398 1.0274 -1.4686 -0.7859 42176TIP3 OH283101 2.586 8.684 1.617 0.3008 -0.1849 0.2080 42176TIP3 H183102 2.545 8.761 1.654 -1.7819 -0.5392 -1.2109 42176TIP3 H283103 2.583 8.697 1.522 2.5242 -0.7505 -0.0087 42177TIP3 OH283104 7.177 2.485 1.292 0.1279 0.1572 0.2428 42177TIP3 H183105 7.194 2.398 1.327 0.3400 -0.9120 -2.2697 42177TIP3 H283106 7.091 2.478 1.250 1.1805 0.3167 -2.1473 42178TIP3 OH283107 5.384 3.673 9.129 0.1434 -0.1779 -0.4527 42178TIP3 H183108 5.472 3.640 9.151 -0.3769 -1.3782 -0.0422 42178TIP3 H283109 5.345 3.693 9.214 -0.0351 0.2192 -0.6281 42179TIP3 OH283110 11.500 5.859 11.921 -0.1059 -0.1709 -0.6592 42179TIP3 H183111 11.448 5.877 11.843 2.2477 0.3834 -2.1919 42179TIP3 H283112 11.539 5.943 11.945 -1.6755 -0.0668 1.8820 42180TIP3 OH283113 8.829 9.767 3.957 -0.2409 0.0528 -0.2259 42180TIP3 H183114 8.795 9.819 3.885 -1.1296 0.1495 0.2504 42180TIP3 H283115 8.867 9.690 3.914 0.2605 0.6430 -0.8659 42181TIP3 OH283116 3.846 3.741 4.629 0.0304 0.2960 0.5011 42181TIP3 H183117 3.892 3.817 4.663 1.4380 -0.5334 0.5196 42181TIP3 H283118 3.864 3.741 4.535 -0.2973 0.2108 0.4369 42182TIP3 OH283119 1.339 8.232 0.112 -0.2843 -0.5758 0.5236 42182TIP3 H183120 1.397 8.182 0.169 0.2969 0.1442 0.5971 42182TIP3 H283121 1.256 8.186 0.114 0.6892 -2.4914 -0.7488 42183TIP3 OH283122 11.293 1.380 2.162 0.1807 0.1617 0.0323 42183TIP3 H183123 11.253 1.377 2.075 -2.0603 -0.4249 1.0234 42183TIP3 H283124 11.279 1.469 2.192 1.6291 0.5829 -0.4657 42184TIP3 OH283125 1.443 5.603 3.742 0.5106 -0.0564 -0.8284 42184TIP3 H183126 1.458 5.698 3.740 1.1102 -0.0920 0.7242 42184TIP3 H283127 1.398 5.588 3.825 -1.0661 -0.9568 -1.8059 42185TIP3 OH283128 11.462 4.421 3.226 -0.5440 0.1398 0.4158 42185TIP3 H183129 11.409 4.365 3.170 -1.3696 2.1987 -1.0088 42185TIP3 H283130 11.399 4.470 3.279 0.0973 0.2684 1.0892 42186TIP3 OH283131 1.688 7.393 0.130 0.2276 -0.4177 -0.1284 42186TIP3 H183132 1.642 7.329 0.075 1.0206 -0.6139 -0.5801 42186TIP3 H283133 1.624 7.461 0.147 -0.0438 -0.3765 -1.2679 42187TIP3 OH283134 3.264 1.722 12.553 -0.8190 -0.4871 -0.0524 42187TIP3 H183135 3.347 1.768 12.564 1.1819 -3.4741 -1.2650 42187TIP3 H283136 3.200 1.791 12.534 0.6869 2.2225 3.6833 42188TIP3 OH283137 3.513 9.694 4.417 -0.5911 0.1987 0.3653 42188TIP3 H183138 3.515 9.689 4.513 -1.5970 0.2022 0.3985 42188TIP3 H283139 3.421 9.677 4.394 0.0410 -2.1080 -0.7355 42189TIP3 OH283140 1.231 10.223 3.901 -0.0383 0.3131 -0.1717 42189TIP3 H183141 1.267 10.220 3.813 0.0797 0.5067 -0.1323 42189TIP3 H283142 1.221 10.132 3.927 -1.7473 0.2153 -1.0493 42190TIP3 OH283143 10.678 0.986 10.208 -0.3518 0.6401 0.3354 42190TIP3 H183144 10.630 0.906 10.229 1.1081 0.0595 1.6726 42190TIP3 H283145 10.675 1.037 10.289 -0.0468 1.2937 -0.0614 42191TIP3 OH283146 10.434 10.332 3.937 -0.3937 0.1064 -0.2620 42191TIP3 H183147 10.466 10.283 4.013 0.8268 0.7184 -0.3662 42191TIP3 H283148 10.432 10.267 3.867 -1.3518 -0.4186 0.2311 42192TIP3 OH283149 3.546 8.649 13.050 0.0067 0.1096 -0.0534 42192TIP3 H183150 3.479 8.648 12.982 -0.1642 -2.3848 0.0654 42192TIP3 H283151 3.496 8.654 13.132 -0.0756 -1.5465 0.0264 42193TIP3 OH283152 1.042 0.563 13.139 0.3953 -0.1347 -0.2190 42193TIP3 H183153 1.026 0.592 13.049 0.0818 1.1962 0.2480 42193TIP3 H283154 1.060 0.643 13.188 1.3371 -0.9093 0.7655 42194TIP3 OH283155 4.922 7.871 4.552 0.1094 0.5525 0.1128 42194TIP3 H183156 4.922 7.966 4.566 -2.1710 0.7907 -1.1360 42194TIP3 H283157 4.862 7.837 4.618 -0.2055 0.1469 -0.3784 42195TIP3 OH283158 4.938 7.490 9.698 0.3820 0.0296 0.4739 42195TIP3 H183159 4.920 7.539 9.778 0.3739 1.8593 -0.5756 42195TIP3 H283160 4.998 7.547 9.649 0.3476 -1.0205 -0.8336 42196TIP3 OH283161 9.699 4.995 0.492 0.5568 -0.0899 0.5897 42196TIP3 H183162 9.766 4.977 0.426 -0.0472 -0.9039 0.1739 42196TIP3 H283163 9.735 5.066 0.545 2.1362 -1.0866 0.9256 42197TIP3 OH283164 11.444 6.702 4.405 0.3805 -0.2181 0.3857 42197TIP3 H183165 11.537 6.714 4.424 0.1517 1.4112 0.6523 42197TIP3 H283166 11.418 6.782 4.359 -0.2184 -1.9471 -2.5159 42198TIP3 OH283167 0.679 10.026 2.414 0.1277 0.1924 0.2161 42198TIP3 H183168 0.621 10.083 2.363 -1.8578 -2.5058 -0.7658 42198TIP3 H283169 0.649 10.036 2.504 1.9211 2.9677 0.6425 42199TIP3 OH283170 8.114 10.890 4.865 0.1178 -0.0377 0.8663 42199TIP3 H183171 8.125 10.983 4.883 -0.1390 0.4529 -1.2413 42199TIP3 H283172 8.025 10.870 4.894 0.1859 0.3660 1.3522 42200TIP3 OH283173 3.340 4.724 4.316 -0.3820 -0.0524 0.0250 42200TIP3 H183174 3.263 4.770 4.282 -1.6624 -0.7191 1.8180 42200TIP3 H283175 3.387 4.695 4.238 -2.0203 0.2707 -1.1480 42201TIP3 OH283176 10.140 7.344 0.210 -0.2304 0.2714 0.1891 42201TIP3 H183177 10.060 7.367 0.258 0.1200 -0.9226 1.4252 42201TIP3 H283178 10.146 7.410 0.141 -1.0911 1.7013 1.4069 42202TIP3 OH283179 2.575 8.652 2.040 -0.1156 0.2207 1.0942 42202TIP3 H183180 2.616 8.658 2.127 1.8084 -2.7628 0.5431 42202TIP3 H283181 2.507 8.585 2.050 0.5288 -0.5909 0.1993 42203TIP3 OH283182 11.453 6.500 3.980 0.3933 -0.4592 -0.6707 42203TIP3 H183183 11.426 6.557 3.908 0.7605 0.5185 -0.0523 42203TIP3 H283184 11.377 6.496 4.037 0.6103 0.0420 -0.3347 42204TIP3 OH283185 2.743 8.430 2.960 -0.0915 -0.5013 0.0258 42204TIP3 H183186 2.720 8.459 2.872 0.6129 2.2560 0.6673 42204TIP3 H283187 2.659 8.426 3.007 -0.1487 1.8556 0.2329 42205TIP3 OH283188 5.214 7.917 4.870 0.5459 -0.4201 0.2462 42205TIP3 H183189 5.219 7.955 4.783 0.8508 -0.5090 0.2237 42205TIP3 H283190 5.128 7.876 4.873 -0.2701 1.2567 0.6849 42206TIP3 OH283191 7.745 11.385 4.501 0.2092 -0.4750 -0.1172 42206TIP3 H183192 7.812 11.353 4.441 1.1388 -2.1062 1.6756 42206TIP3 H283193 7.780 11.469 4.534 0.6659 -0.5907 -0.2998 42207TIP3 OH283194 11.464 6.333 10.509 0.4879 0.4768 -0.2829 42207TIP3 H183195 11.458 6.426 10.487 -1.7630 0.3256 -0.5547 42207TIP3 H283196 11.385 6.315 10.561 0.3297 -1.4919 -1.1040 42208TIP3 OH283197 1.534 10.459 3.138 0.1231 -0.3584 0.2488 42208TIP3 H183198 1.628 10.456 3.119 -0.0004 -1.2358 -0.3051 42208TIP3 H283199 1.515 10.375 3.181 -0.4382 -0.2811 0.1642 42209TIP3 OH283200 3.405 6.041 0.197 -0.7392 0.5506 0.3343 42209TIP3 H183201 3.492 6.074 0.175 -0.3720 0.1624 1.1570 42209TIP3 H283202 3.366 6.111 0.250 -0.0753 -0.1477 1.8215 42210TIP3 OH283203 5.868 0.466 13.017 0.4417 -0.6780 0.6927 42210TIP3 H183204 5.789 0.463 13.070 -1.0007 2.4312 -1.0339 42210TIP3 H283205 5.919 0.539 13.053 2.2813 -2.1595 1.3094 42211TIP3 OH283206 10.638 9.029 3.504 -0.1446 0.3034 0.3718 42211TIP3 H183207 10.684 9.090 3.562 2.0479 -1.1147 0.2707 42211TIP3 H283208 10.691 9.028 3.424 -2.0841 0.8272 -0.9718 42212TIP3 OH283209 1.661 4.837 2.729 0.0813 0.7227 -0.4927 42212TIP3 H183210 1.580 4.840 2.780 -0.5535 -2.6887 -1.0072 42212TIP3 H283211 1.711 4.765 2.767 2.3905 2.0206 -0.9209 42213TIP3 OH283212 4.180 6.938 2.945 0.3390 0.1838 0.0776 42213TIP3 H183213 4.162 6.886 2.867 -1.4942 0.9873 -0.0770 42213TIP3 H283214 4.266 6.976 2.929 0.5244 -0.6430 -0.9964 42214TIP3 OH283215 0.630 9.436 13.282 0.3954 -0.1965 0.4384 42214TIP3 H183216 0.725 9.425 13.286 0.3483 -0.3900 1.4630 42214TIP3 H283217 0.609 9.432 13.189 1.0758 -2.9774 0.3095 42215TIP3 OH283218 0.324 10.880 0.905 -0.1123 -0.1127 -0.0991 42215TIP3 H183219 0.256 10.813 0.908 -1.8597 1.5814 1.8344 42215TIP3 H283220 0.281 10.955 0.863 1.1566 0.4408 -0.4499 42216TIP3 OH283221 3.478 1.727 1.795 0.0992 -0.4387 -0.2373 42216TIP3 H183222 3.520 1.757 1.876 -0.0402 -2.6828 0.7290 42216TIP3 H283223 3.551 1.709 1.735 0.2773 -0.1596 -0.1072 42217TIP3 OH283224 1.712 2.043 11.164 -0.6762 0.0888 -0.5002 42217TIP3 H183225 1.796 2.015 11.127 -1.1417 -2.0370 -0.0657 42217TIP3 H283226 1.719 2.138 11.170 1.1752 0.0750 -1.7257 42218TIP3 OH283227 5.647 4.820 2.426 -0.1862 -0.2556 0.3525 42218TIP3 H183228 5.713 4.793 2.490 0.8739 0.2314 -0.4939 42218TIP3 H283229 5.628 4.741 2.375 1.8596 0.1526 -1.2011 42219TIP3 OH283230 10.415 1.363 0.222 -0.0622 0.1626 0.0899 42219TIP3 H183231 10.388 1.298 0.158 -1.1064 1.1904 -0.5502 42219TIP3 H283232 10.369 1.338 0.302 -1.9279 1.1121 -0.6321 42220TIP3 OH283233 11.631 11.039 0.834 0.2601 -0.3994 0.0598 42220TIP3 H183234 11.535 11.039 0.831 0.0919 1.0783 2.6160 42220TIP3 H283235 11.652 11.026 0.927 2.5049 0.5396 -0.2492 42221TIP3 OH283236 6.977 0.742 12.056 -0.1691 -0.1020 -0.0444 42221TIP3 H183237 7.007 0.733 12.147 0.5027 1.1156 -0.1243 42221TIP3 H283238 7.052 0.716 12.004 -0.2355 0.1041 -0.2446 42222TIP3 OH283239 9.956 0.798 1.462 -0.3609 0.3715 -0.2793 42222TIP3 H183240 9.982 0.721 1.411 1.7554 -1.1200 2.7390 42222TIP3 H283241 9.873 0.825 1.424 -1.1999 -3.3841 -1.5478 42223TIP3 OH283242 3.269 4.800 5.278 0.3095 -0.1423 0.2866 42223TIP3 H183243 3.308 4.752 5.350 -0.8201 0.9653 1.6968 42223TIP3 H283244 3.254 4.888 5.313 -1.3142 0.1078 -0.9278 42224TIP3 OH283245 0.478 4.403 5.245 0.2595 -0.1122 0.2544 42224TIP3 H183246 0.528 4.481 5.221 0.0094 -0.0705 -0.1323 42224TIP3 H283247 0.529 4.363 5.316 1.1287 -0.3553 -0.4800 42225TIP3 OH283248 1.334 5.990 5.208 -0.3952 0.0105 0.2366 42225TIP3 H183249 1.399 5.922 5.229 -0.3498 0.0383 0.1877 42225TIP3 H283250 1.250 5.951 5.231 -0.6938 -1.2664 -2.6568 42226TIP3 OH283251 2.475 7.624 3.500 -0.5286 -0.4243 -0.3728 42226TIP3 H183252 2.459 7.554 3.563 -3.0522 -0.1520 -0.6194 42226TIP3 H283253 2.389 7.663 3.485 -0.0035 -0.2868 -3.7493 42227TIP3 OH283254 0.930 9.641 0.384 -0.0096 -0.6147 0.1638 42227TIP3 H183255 1.002 9.695 0.417 -0.4533 0.1565 -0.0948 42227TIP3 H283256 0.891 9.694 0.314 -2.5338 0.2239 2.0671 42228TIP3 OH283257 3.038 2.005 10.798 0.4327 0.2949 0.3193 42228TIP3 H183258 3.032 2.038 10.709 1.6307 -0.3038 -0.0022 42228TIP3 H283259 2.947 2.005 10.830 -0.0394 0.2705 -0.9789 42229TIP3 OH283260 6.137 7.740 12.590 -0.2132 -0.2336 0.1987 42229TIP3 H183261 6.098 7.664 12.547 0.4317 -0.2670 -0.3317 42229TIP3 H283262 6.209 7.766 12.533 -1.1431 1.4955 -0.2562 42230TIP3 OH283263 1.507 1.164 3.828 -0.4745 0.0759 0.1006 42230TIP3 H183264 1.419 1.149 3.794 -1.2147 0.7249 1.6183 42230TIP3 H283265 1.498 1.241 3.884 0.9623 -0.1256 0.6540 42231TIP3 OH283266 3.111 3.597 2.717 0.0484 0.1779 0.1702 42231TIP3 H183267 3.070 3.605 2.803 -0.7862 -0.6706 -0.1258 42231TIP3 H283268 3.188 3.542 2.732 0.6651 1.1415 0.5995 42232TIP3 OH283269 6.556 10.814 4.244 0.3919 0.1409 0.2880 42232TIP3 H183270 6.539 10.809 4.150 0.5612 0.0101 0.2635 42232TIP3 H283271 6.522 10.732 4.279 -0.1803 0.4324 0.4237 42233TIP3 OH283272 1.034 6.520 1.498 -0.2933 0.2516 0.1035 42233TIP3 H183273 1.104 6.527 1.563 -1.4066 0.6474 1.2850 42233TIP3 H283274 1.001 6.431 1.508 -2.3501 1.1398 2.1399 42234TIP3 OH283275 3.174 0.577 1.761 -0.2755 -0.1626 -0.0306 42234TIP3 H183276 3.177 0.539 1.673 2.4114 -1.0032 0.3346 42234TIP3 H283277 3.124 0.513 1.812 -1.9993 0.4082 -0.9090 42235TIP3 OH283278 5.261 8.130 0.180 0.4765 -0.6180 0.4028 42235TIP3 H183279 5.270 8.207 0.124 0.7669 -0.1436 1.0931 42235TIP3 H283280 5.173 8.137 0.218 1.0836 0.2369 1.7103 42236TIP3 OH283281 9.025 9.531 13.478 0.6982 0.0375 0.0420 42236TIP3 H183282 9.014 9.449 13.526 0.2033 -0.8269 -1.5011 42236TIP3 H283283 9.118 9.532 13.454 0.3986 -0.8687 -1.2655 42237TIP3 OH283284 0.972 0.525 2.093 0.4605 -0.2547 -0.1251 42237TIP3 H183285 0.915 0.475 2.034 -1.1364 0.5222 0.6924 42237TIP3 H283286 0.947 0.616 2.078 1.0924 0.0549 0.6735 42238TIP3 OH283287 3.281 9.542 9.792 0.2432 0.2351 -0.4156 42238TIP3 H183288 3.222 9.535 9.867 1.9868 1.6622 1.1918 42238TIP3 H283289 3.352 9.599 9.822 1.3312 0.3760 -2.9761 42239TIP3 OH283290 10.002 7.626 13.220 -0.0829 0.5806 0.3035 42239TIP3 H183291 10.045 7.573 13.154 -0.2061 0.8347 0.0177 42239TIP3 H283292 10.038 7.714 13.208 0.3839 0.5024 1.0026 42240TIP3 OH283293 0.942 3.098 3.590 0.1849 -0.6790 -0.2921 42240TIP3 H183294 1.007 3.032 3.564 0.7162 -0.9262 1.4899 42240TIP3 H283295 0.903 3.128 3.508 2.5333 -0.5407 -1.4447 42241TIP3 OH283296 11.038 1.660 2.646 -0.2493 0.8815 0.2354 42241TIP3 H183297 11.123 1.640 2.685 -0.1534 1.2893 0.2432 42241TIP3 H283298 10.979 1.594 2.681 0.0416 0.6704 0.3246 42242TIP3 OH283299 11.464 2.564 3.518 -0.7348 0.4801 -0.1345 42242TIP3 H183300 11.416 2.621 3.578 -0.5194 -1.0695 1.5899 42242TIP3 H283301 11.404 2.492 3.501 0.4264 -0.8029 0.9819 42243TIP3 OH283302 8.239 2.472 3.714 -0.1989 -0.0393 0.2680 42243TIP3 H183303 8.149 2.461 3.682 0.3555 -0.6375 -1.1846 42243TIP3 H283304 8.272 2.548 3.667 0.5672 -0.7986 -0.4549 42244TIP3 OH283305 6.084 8.094 0.327 0.1146 -0.6443 -0.0570 42244TIP3 H183306 6.119 8.126 0.244 -1.0478 -1.2262 -0.8031 42244TIP3 H283307 6.130 8.145 0.393 2.7193 -1.7174 -0.9177 42245TIP3 OH283308 8.233 4.371 3.026 0.0005 0.0552 -0.2380 42245TIP3 H183309 8.307 4.408 3.074 -0.9754 0.9017 0.6615 42245TIP3 H283310 8.204 4.441 2.969 -1.4599 0.5200 1.0088 42246TIP3 OH283311 8.669 3.248 4.010 0.3185 -0.3260 0.0131 42246TIP3 H183312 8.680 3.342 3.996 0.2890 -0.4151 -0.6355 42246TIP3 H283313 8.610 3.242 4.086 -1.6330 0.2271 -1.3708 42247TIP3 OH283314 6.114 8.633 2.976 -0.4867 -0.1484 -0.4353 42247TIP3 H183315 6.187 8.669 3.026 -0.2365 0.6405 -1.3370 42247TIP3 H283316 6.121 8.539 2.987 -0.1309 -0.0133 0.5698 42248TIP3 OH283317 11.510 1.313 4.396 -0.5126 0.0183 0.4831 42248TIP3 H183318 11.435 1.314 4.455 -1.9610 -2.3079 -1.1284 42248TIP3 H283319 11.537 1.405 4.390 -2.2092 0.7157 2.3312 42249TIP3 OH283320 7.859 6.070 2.026 0.0089 0.5644 -0.1083 42249TIP3 H183321 7.889 6.050 1.937 -0.6294 -0.5650 -0.0805 42249TIP3 H283322 7.890 5.997 2.079 -1.7926 -0.0844 0.1231 42250TIP3 OH283323 0.491 2.042 3.429 -0.3705 -0.2101 -0.1990 42250TIP3 H183324 0.412 1.988 3.430 0.2101 -1.0784 -0.2605 42250TIP3 H283325 0.543 2.009 3.502 0.0982 0.1182 -0.3822 42251TIP3 OH283326 8.306 0.729 2.293 -0.1083 -0.5776 -0.2844 42251TIP3 H183327 8.279 0.817 2.265 1.6159 0.0806 0.0186 42251TIP3 H283328 8.234 0.673 2.265 -0.9423 0.8217 -1.1130 42252TIP3 OH283329 7.025 2.535 12.829 -0.1311 -0.0079 -0.8968 42252TIP3 H183330 7.069 2.457 12.796 -1.8798 -0.6988 -1.7708 42252TIP3 H283331 6.959 2.554 12.762 -2.2896 -0.0788 1.0874 42253TIP3 OH283332 1.039 8.563 3.431 0.3495 0.0121 -0.3457 42253TIP3 H183333 0.954 8.606 3.421 0.6986 0.6806 -0.4958 42253TIP3 H283334 1.060 8.572 3.523 -0.2344 -1.1148 -0.0851 42254TIP3 OH283335 8.933 0.371 10.425 -0.1623 0.1837 -0.2088 42254TIP3 H183336 8.964 0.332 10.343 2.6549 0.1215 0.7695 42254TIP3 H283337 8.925 0.298 10.485 0.8310 0.5435 0.3951 42255TIP3 OH283338 0.140 1.586 1.949 -0.1382 0.8745 -0.5220 42255TIP3 H183339 0.170 1.577 2.040 -0.1783 0.0668 -0.5784 42255TIP3 H283340 0.086 1.665 1.949 -0.3833 0.7134 0.2254 42256TIP3 OH283341 9.554 5.869 2.140 0.1874 0.1413 -0.1962 42256TIP3 H183342 9.461 5.891 2.135 -0.4627 -1.9580 1.4791 42256TIP3 H283343 9.557 5.774 2.141 2.5977 0.0397 -3.0161 42257TIP3 OH283344 8.555 5.069 12.522 0.0445 -0.2671 0.0759 42257TIP3 H183345 8.505 5.127 12.465 -0.8468 -2.2650 -1.2762 42257TIP3 H283346 8.503 5.064 12.602 0.2284 0.8857 0.2932 42258TIP3 OH283347 10.281 11.066 4.846 0.0947 0.5799 -0.4407 42258TIP3 H183348 10.357 11.012 4.826 0.8103 1.4736 -0.1797 42258TIP3 H283349 10.315 11.155 4.853 -0.7932 0.8581 0.7435 42259TIP3 OH283350 2.050 1.248 3.736 -0.3407 0.2663 0.3282 42259TIP3 H183351 2.078 1.244 3.828 0.6018 0.0402 0.0405 42259TIP3 H283352 2.099 1.179 3.693 0.1713 1.1724 -0.5878 42260TIP3 OH283353 10.228 5.248 11.937 -0.1603 -0.0011 -0.0192 42260TIP3 H183354 10.157 5.288 11.987 -0.7608 -1.4375 0.3283 42260TIP3 H283355 10.189 5.169 11.899 1.8899 -2.3828 2.4159 42261TIP3 OH283356 1.950 9.548 0.369 0.6167 0.1555 0.6372 42261TIP3 H183357 2.031 9.570 0.322 1.9003 -1.5814 1.9424 42261TIP3 H283358 1.976 9.482 0.433 -1.1598 1.9227 3.4198 42262TIP3 OH283359 2.761 11.121 2.384 -0.0802 0.4456 0.0480 42262TIP3 H183360 2.790 11.180 2.315 -0.3195 -0.8180 -1.1677 42262TIP3 H283361 2.667 11.109 2.367 0.3136 -1.7086 -0.8618 42263TIP3 OH283362 0.389 9.803 4.011 0.2888 0.0179 0.4654 42263TIP3 H183363 0.371 9.731 3.950 -3.2532 0.1562 1.1101 42263TIP3 H283364 0.465 9.847 3.973 1.0105 -2.4931 -1.3559 42264TIP3 OH283365 10.968 1.078 2.328 0.1653 -0.1471 0.1960 42264TIP3 H183366 10.930 1.098 2.413 -1.1927 -1.1204 -0.1353 42264TIP3 H283367 10.917 1.003 2.296 -1.2183 1.8152 -2.6355 42265TIP3 OH283368 3.301 5.135 4.546 -0.2355 -0.1651 0.4188 42265TIP3 H183369 3.382 5.174 4.511 0.1138 -1.7748 -0.6466 42265TIP3 H283370 3.314 5.134 4.641 1.6242 -1.6181 0.2103 42266TIP3 OH283371 1.130 10.567 5.329 -0.5700 0.2766 -0.3018 42266TIP3 H183372 1.064 10.606 5.386 -0.7930 1.6552 -1.4354 42266TIP3 H283373 1.164 10.493 5.379 -0.2097 1.8375 1.9209 42267TIP3 OH283374 8.725 2.342 4.148 0.3752 0.1120 0.0438 42267TIP3 H183375 8.682 2.292 4.079 -0.7603 -1.1091 1.5588 42267TIP3 H283376 8.721 2.286 4.225 -0.9313 2.4626 1.8491 42268TIP3 OH283377 9.272 5.529 4.105 0.4481 0.1649 0.1225 42268TIP3 H183378 9.228 5.544 4.188 0.0931 0.9793 -0.1947 42268TIP3 H283379 9.214 5.571 4.040 0.6606 -0.5523 -0.5384 42269TIP3 OH283380 3.781 6.772 3.792 -0.1950 0.2691 -0.1700 42269TIP3 H183381 3.863 6.822 3.789 -0.6826 1.0834 0.0092 42269TIP3 H283382 3.777 6.728 3.707 1.1051 -0.8753 0.3295 42270TIP3 OH283383 4.588 1.758 0.530 -0.4302 -0.4457 -0.0049 42270TIP3 H183384 4.502 1.723 0.550 -0.5794 0.6316 1.4298 42270TIP3 H283385 4.626 1.696 0.468 -1.0682 -2.5376 1.5931 42271TIP3 OH283386 3.894 5.119 3.030 0.3968 0.1585 0.3781 42271TIP3 H183387 3.837 5.056 2.986 -1.6897 1.7879 0.5981 42271TIP3 H283388 3.901 5.088 3.120 0.9802 -0.7614 0.0258 42272TIP3 OH283389 2.493 10.740 11.690 0.2002 -0.5080 -0.8587 42272TIP3 H183390 2.426 10.803 11.664 -0.4320 -0.6406 0.3814 42272TIP3 H283391 2.450 10.655 11.679 -0.2512 -0.5533 0.9827 42273TIP3 OH283392 1.062 6.060 8.829 -0.5944 -0.0120 -0.2114 42273TIP3 H183393 1.148 6.044 8.867 0.3664 0.6600 -2.0103 42273TIP3 H283394 1.062 6.011 8.747 -2.3749 -0.9110 0.2583 42274TIP3 OH283395 1.870 1.111 1.700 -0.0455 0.0062 -0.8600 42274TIP3 H183396 1.803 1.179 1.696 -0.8530 -0.7634 -0.6885 42274TIP3 H283397 1.886 1.098 1.794 -3.4297 -3.3388 -0.4659 42275TIP3 OH283398 8.702 8.143 0.381 -0.7272 -0.0143 0.0998 42275TIP3 H183399 8.612 8.118 0.400 -1.1153 0.9790 -0.3672 42275TIP3 H283400 8.727 8.091 0.305 -1.3343 0.5691 -0.5166 42276TIP3 OH283401 5.238 9.085 5.213 0.3492 -0.8872 0.4994 42276TIP3 H183402 5.286 9.041 5.143 1.4391 3.7342 -2.0078 42276TIP3 H283403 5.170 9.135 5.168 -0.3241 0.6204 2.9841 42277TIP3 OH283404 9.182 4.107 2.969 -0.0162 0.1180 -0.3900 42277TIP3 H183405 9.202 4.037 3.031 -0.1115 -0.8830 -1.4543 42277TIP3 H283406 9.092 4.132 2.990 -0.6304 -1.3431 -1.1442 42278TIP3 OH283407 9.325 0.034 2.612 0.0337 -0.0492 -0.2207 42278TIP3 H183408 9.271 0.112 2.598 -1.7852 -0.5798 2.9179 42278TIP3 H283409 9.282 -0.035 2.562 -2.3455 -0.4422 2.1402 42279TIP3 OH283410 5.707 3.118 3.765 -0.0724 0.0214 -0.4944 42279TIP3 H183411 5.662 3.193 3.726 -0.0754 -1.4480 -3.5340 42279TIP3 H283412 5.793 3.153 3.791 -1.3605 1.8703 1.6250 42280TIP3 OH283413 2.815 11.024 4.234 0.6702 -0.5619 0.2286 42280TIP3 H183414 2.801 11.007 4.141 -0.0279 1.0582 0.0005 42280TIP3 H283415 2.865 11.105 4.236 1.0276 -0.7957 1.2613 42281TIP3 OH283416 2.240 10.511 12.998 0.3233 0.1454 0.3262 42281TIP3 H183417 2.208 10.597 12.971 0.1616 -0.2967 -0.9900 42281TIP3 H283418 2.194 10.492 13.080 -1.6872 0.1865 -0.7209 42282TIP3 OH283419 8.388 11.539 3.736 -0.4834 -0.4021 -0.4301 42282TIP3 H183420 8.305 11.586 3.730 -0.1756 0.1577 -0.3983 42282TIP3 H283421 8.455 11.608 3.740 -0.1082 -0.8043 0.9680 42283TIP3 OH283422 2.622 6.970 0.413 0.2043 -0.6134 0.4332 42283TIP3 H183423 2.690 6.917 0.454 -0.6717 -0.9183 1.5286 42283TIP3 H283424 2.603 6.925 0.331 -0.8300 -2.2765 1.5429 42284TIP3 OH283425 5.008 10.131 1.031 0.0350 0.3811 0.6225 42284TIP3 H183426 4.982 10.129 0.939 -0.5225 0.4007 0.7805 42284TIP3 H283427 5.103 10.142 1.028 0.2473 -1.3259 0.0341 42285TIP3 OH283428 0.436 10.080 1.774 0.2631 1.3684 0.2342 42285TIP3 H183429 0.508 10.019 1.782 -0.2049 0.7461 -0.1696 42285TIP3 H283430 0.469 10.149 1.716 0.4374 0.9414 -0.1776 42286TIP3 OH283431 10.737 6.970 3.946 -0.1784 -0.3804 0.2072 42286TIP3 H183432 10.766 6.881 3.927 1.4867 0.4727 -1.5021 42286TIP3 H283433 10.814 7.025 3.931 -1.1825 1.3861 1.1227 42287TIP3 OH283434 1.530 0.975 0.054 0.4169 -0.1539 0.7877 42287TIP3 H183435 1.625 0.987 0.049 0.1060 2.6238 0.0332 42287TIP3 H283436 1.508 1.003 0.143 0.1372 0.7608 0.4333 42288TIP3 OH283437 6.331 10.644 11.668 0.7379 -0.4359 -0.0042 42288TIP3 H183438 6.317 10.593 11.748 -0.6803 0.2971 0.2561 42288TIP3 H283439 6.408 10.698 11.687 1.7071 -1.7929 0.0477 42289TIP3 OH283440 3.339 11.101 0.346 0.1751 -0.5644 -0.2387 42289TIP3 H183441 3.393 11.042 0.399 0.6859 -1.1734 -1.3959 42289TIP3 H283442 3.286 11.042 0.291 0.7274 0.0325 -1.4505 42290TIP3 OH283443 1.724 7.928 1.453 -0.7455 0.0504 0.2826 42290TIP3 H183444 1.815 7.958 1.451 -0.3416 -1.0632 1.0194 42290TIP3 H283445 1.728 7.843 1.496 -1.6231 -1.9274 -3.2351 42291TIP3 OH283446 0.246 2.805 1.757 0.0875 0.2763 -0.3815 42291TIP3 H183447 0.298 2.861 1.700 0.6656 0.1962 0.0538 42291TIP3 H283448 0.163 2.793 1.711 0.1764 1.0146 -0.7423 42292TIP3 OH283449 3.978 3.609 2.241 0.6191 0.2362 0.2265 42292TIP3 H183450 3.911 3.660 2.194 0.2048 0.6298 1.2138 42292TIP3 H283451 3.996 3.535 2.184 -1.5445 -0.5168 0.4196 42293TIP3 OH283452 5.755 8.577 4.332 -0.0715 0.0303 -0.6464 42293TIP3 H183453 5.666 8.549 4.312 -0.5860 0.6242 0.7058 42293TIP3 H283454 5.764 8.662 4.289 -0.2812 0.1281 -0.4967 42294TIP3 OH283455 10.267 1.264 2.814 0.3815 0.1644 0.4763 42294TIP3 H183456 10.345 1.281 2.868 0.5010 1.5497 -0.0875 42294TIP3 H283457 10.209 1.214 2.871 1.2953 -0.0499 1.2412 42295TIP3 OH283458 8.521 7.782 10.562 -0.6444 -0.1935 0.5414 42295TIP3 H183459 8.586 7.781 10.491 -2.3822 -3.5737 -1.2386 42295TIP3 H283460 8.472 7.863 10.548 1.4958 1.1537 0.3851 42296TIP3 OH283461 2.724 9.379 4.013 -0.0522 -0.0418 0.6681 42296TIP3 H183462 2.719 9.468 4.045 -0.1591 -0.5627 2.1464 42296TIP3 H283463 2.633 9.350 4.006 0.0119 -0.5343 1.6851 42297TIP3 OH283464 3.124 11.252 0.578 -0.0729 -0.2636 0.3422 42297TIP3 H183465 3.129 11.332 0.630 0.5429 -0.4829 0.6358 42297TIP3 H283466 3.115 11.182 0.642 1.1684 -0.5795 0.2020 42298TIP3 OH283467 1.763 0.395 4.174 -0.1913 0.0916 -0.4827 42298TIP3 H183468 1.783 0.353 4.091 0.5679 1.9034 -1.2601 42298TIP3 H283469 1.828 0.360 4.235 -0.7449 -1.2396 -0.6329 42299TIP3 OH283470 5.411 8.003 0.378 0.1915 -0.3075 -0.1766 42299TIP3 H183471 5.372 8.057 0.446 -2.5107 -2.7618 0.4153 42299TIP3 H283472 5.362 8.026 0.299 -0.9396 -1.7358 0.0687 42300TIP3 OH283473 0.252 10.079 13.018 0.2744 0.7245 0.5648 42300TIP3 H183474 0.169 10.061 13.063 0.7318 0.7813 1.4511 42300TIP3 H283475 0.277 9.996 12.978 -0.0958 0.6553 0.4734 42301TIP3 OH283476 11.152 9.426 3.116 0.2452 0.2080 0.3003 42301TIP3 H183477 11.194 9.420 3.031 -1.1978 -0.0334 -0.4180 42301TIP3 H283478 11.217 9.469 3.172 2.4316 -2.2961 -0.0760 42302TIP3 OH283479 10.452 1.464 1.429 0.2032 0.4285 -0.2283 42302TIP3 H183480 10.359 1.445 1.439 0.4881 -1.3825 -0.6655 42302TIP3 H283481 10.487 1.388 1.382 2.3264 -0.1673 2.0732 42303TIP3 OH283482 1.213 10.627 0.566 0.2685 0.0800 0.1125 42303TIP3 H183483 1.168 10.622 0.651 0.8432 -0.2318 0.4070 42303TIP3 H283484 1.297 10.666 0.586 0.9936 -1.3321 -0.0536 42304TIP3 OH283485 8.829 7.871 0.804 -0.0719 -0.8783 -0.4046 42304TIP3 H183486 8.834 7.870 0.900 -0.2843 0.3414 -0.3584 42304TIP3 H283487 8.762 7.806 0.783 -0.8250 -0.3781 0.3526 42305TIP3 OH283488 4.766 0.696 11.381 0.1078 0.1439 0.0437 42305TIP3 H183489 4.815 0.720 11.460 -0.2296 1.4102 -0.0986 42305TIP3 H283490 4.819 0.629 11.339 0.5214 -0.2141 1.1126 42306TIP3 OH283491 0.460 9.295 3.148 0.2321 -0.2129 0.0703 42306TIP3 H183492 0.487 9.335 3.231 0.0826 -0.1918 0.1092 42306TIP3 H283493 0.481 9.361 3.082 0.4760 -0.2833 0.0761 42307TIP3 OH283494 0.167 11.312 11.228 -0.4711 0.5762 0.1771 42307TIP3 H183495 0.135 11.399 11.254 -1.2070 0.4394 -0.2481 42307TIP3 H283496 0.211 11.327 11.144 -0.1157 0.6286 0.3717 42308TIP3 OH283497 6.348 9.628 1.984 -0.1346 0.1754 0.1267 42308TIP3 H183498 6.266 9.677 1.983 -0.1532 0.1451 0.2293 42308TIP3 H283499 6.325 9.541 1.952 -0.3144 -0.1134 1.0350 42309TIP3 OH283500 6.185 0.195 1.408 0.3842 0.1049 0.2586 42309TIP3 H183501 6.241 0.196 1.330 -0.8183 -0.1219 -0.6403 42309TIP3 H283502 6.177 0.102 1.429 -1.2098 -0.0366 -0.8122 42310TIP3 OH283503 7.822 10.055 2.977 0.1508 -0.1147 0.0258 42310TIP3 H183504 7.752 10.001 3.013 0.2347 0.4868 1.1106 42310TIP3 H283505 7.780 10.140 2.960 0.5371 0.1420 0.3578 42311TIP3 OH283506 9.851 7.834 3.422 -0.4766 -0.3152 0.3288 42311TIP3 H183507 9.823 7.919 3.458 1.9516 0.3765 0.7653 42311TIP3 H283508 9.779 7.808 3.364 -0.6702 2.8043 -1.0362 42312TIP3 OH283509 6.251 11.516 3.947 -0.0123 0.5692 -1.5068 42312TIP3 H183510 6.295 11.586 3.995 -0.3479 0.7137 -1.4061 42312TIP3 H283511 6.275 11.436 3.993 -0.6761 0.7451 -0.8298 42313TIP3 OH283512 10.812 7.075 2.504 0.0746 0.2443 0.0959 42313TIP3 H183513 10.808 6.979 2.512 0.8629 0.3493 2.3380 42313TIP3 H283514 10.743 7.107 2.563 0.0815 1.0855 -0.3386 42314TIP3 OH283515 1.763 10.172 3.044 -0.6790 0.1273 -0.2147 42314TIP3 H183516 1.757 10.221 2.962 -1.2385 0.5637 0.0786 42314TIP3 H283517 1.857 10.158 3.056 -0.6437 -1.0540 -1.5588 42315TIP3 OH283518 2.078 8.195 3.200 -0.1619 -0.1395 -0.5704 42315TIP3 H183519 2.161 8.199 3.247 0.9487 -0.6866 -2.3808 42315TIP3 H283520 2.028 8.269 3.233 2.5389 2.6043 -2.0855 42316TIP3 OH283521 4.503 10.096 2.964 -0.7233 -0.1672 -0.2495 42316TIP3 H183522 4.562 10.071 3.036 -0.0368 2.4563 0.2282 42316TIP3 H283523 4.429 10.138 3.008 -1.5035 -0.7371 -0.9951 42317TIP3 OH283524 1.810 11.172 2.056 -0.8095 -0.2442 0.5247 42317TIP3 H183525 1.770 11.107 1.999 -0.9451 0.2868 -0.0008 42317TIP3 H283526 1.739 11.200 2.114 -1.5080 1.3534 -0.9925 42318TIP3 OH283527 2.290 2.153 1.293 -0.4424 0.6138 -0.3705 42318TIP3 H183528 2.353 2.118 1.231 2.0503 1.5990 1.4175 42318TIP3 H283529 2.326 2.129 1.379 -2.1602 1.8376 0.7482 42319TIP3 OH283530 10.569 4.589 12.958 0.0060 -0.6949 -0.0279 42319TIP3 H183531 10.558 4.507 13.006 -0.7799 -0.2560 0.5674 42319TIP3 H283532 10.480 4.618 12.940 0.2495 0.5047 0.6077 42320TIP3 OH283533 9.291 7.247 0.502 0.1928 0.0360 0.2566 42320TIP3 H183534 9.381 7.279 0.496 -0.4022 1.7443 -0.1720 42320TIP3 H283535 9.264 7.234 0.411 0.4350 -1.8899 0.4131 42321TIP3 OH283536 1.102 10.056 2.795 -0.6452 -0.5635 0.2830 42321TIP3 H183537 1.033 10.049 2.861 -0.3781 -1.5152 0.4828 42321TIP3 H283538 1.070 10.002 2.722 -0.8343 0.2931 -0.2809 42322TIP3 OH283539 1.648 5.338 8.303 -0.1717 -0.2252 0.3484 42322TIP3 H183540 1.658 5.433 8.313 -0.5649 0.3368 -3.2728 42322TIP3 H283541 1.554 5.322 8.316 -0.3159 0.1192 -0.2116 42323TIP3 OH283542 7.569 2.370 3.967 0.4614 -0.1699 -0.3035 42323TIP3 H183543 7.486 2.339 3.931 -0.1220 1.3077 -0.3036 42323TIP3 H283544 7.551 2.387 4.059 0.9059 -0.2754 -0.1916 42324TIP3 OH283545 10.672 5.911 1.866 -0.0908 0.1303 -0.0476 42324TIP3 H183546 10.660 5.986 1.925 0.3908 1.4898 -1.5913 42324TIP3 H283547 10.766 5.900 1.859 -0.1567 -1.2328 0.8461 42325TIP3 OH283548 9.641 7.735 2.541 -0.3034 -0.1062 -0.4916 42325TIP3 H183549 9.694 7.722 2.620 2.4365 1.4467 -1.9113 42325TIP3 H283550 9.615 7.647 2.515 0.6134 -0.8431 0.9445 42326TIP3 OH283551 1.950 8.449 13.598 0.3001 0.1661 -0.3566 42326TIP3 H183552 2.004 8.438 13.520 0.3584 -0.5022 -0.2286 42326TIP3 H283553 1.986 8.527 13.641 -0.5364 1.3043 -1.6345 42327TIP3 OH283554 11.410 4.975 2.167 -0.6278 -0.2559 -0.1677 42327TIP3 H183555 11.503 4.960 2.182 -0.2597 -0.9844 -2.6367 42327TIP3 H283556 11.395 5.066 2.192 0.7722 -0.0976 0.1288 42328TIP3 OH283557 9.865 8.339 2.631 0.0066 0.2595 -0.2858 42328TIP3 H183558 9.908 8.411 2.585 -0.8925 0.0127 -1.5625 42328TIP3 H283559 9.936 8.291 2.674 0.8451 0.6321 -1.2321 42329TIP3 OH283560 5.930 11.188 0.828 -0.1981 -0.7239 0.0474 42329TIP3 H183561 5.951 11.266 0.776 -0.3470 -1.7201 -1.5718 42329TIP3 H283562 5.835 11.182 0.825 -0.1432 -1.3763 -0.4617 42330TIP3 OH283563 1.563 2.303 2.356 -0.5962 -0.0213 -0.2848 42330TIP3 H183564 1.579 2.221 2.401 -0.5587 -0.4965 -1.1410 42330TIP3 H283565 1.551 2.368 2.426 -0.4841 -0.7234 0.3891 42331TIP3 OH283566 2.795 8.781 3.390 0.0767 0.0758 -0.3366 42331TIP3 H183567 2.737 8.849 3.356 -1.3025 -1.1467 -0.5252 42331TIP3 H283568 2.864 8.830 3.437 -0.2565 1.6187 -1.3646 42332TIP3 OH283569 0.047 7.852 1.218 -0.0371 -0.1746 0.4236 42332TIP3 H183570 0.037 7.946 1.199 -0.9591 0.1171 2.1155 42332TIP3 H283571 -0.021 7.810 1.165 -0.2245 0.2233 0.3408 42333TIP3 OH283572 1.747 7.340 13.384 0.4653 0.5020 0.1435 42333TIP3 H183573 1.718 7.288 13.459 -1.4281 -0.3212 -1.0870 42333TIP3 H283574 1.674 7.399 13.366 0.6686 0.3165 -1.3745 42334TIP3 OH283575 10.199 7.305 2.009 -0.1636 -0.0617 -0.3423 42334TIP3 H183576 10.106 7.309 1.986 -0.4272 -0.3152 0.6629 42334TIP3 H283577 10.202 7.253 2.089 0.8103 0.2541 -0.1632 42335TIP3 OH283578 1.819 0.646 3.011 0.6354 0.0545 -0.7991 42335TIP3 H183579 1.822 0.628 2.917 -0.2578 -1.3955 -0.5795 42335TIP3 H283580 1.734 0.614 3.039 0.7849 0.7011 0.4694 42336TIP3 OH283581 7.181 5.864 2.928 -0.2415 -0.0859 0.3532 42336TIP3 H183582 7.224 5.926 2.987 0.0431 1.9100 -1.8394 42336TIP3 H283583 7.087 5.877 2.944 -0.1811 0.8523 -0.0182 42337TIP3 OH283584 3.642 10.176 4.989 0.1220 -0.3820 -0.1428 42337TIP3 H183585 3.666 10.153 4.900 -0.7334 0.6975 -0.6726 42337TIP3 H283586 3.553 10.142 5.000 0.1447 -0.3334 0.2312 42338TIP3 OH283587 6.560 3.150 0.128 0.9581 -1.1608 0.1602 42338TIP3 H183588 6.575 3.147 0.223 0.4021 -0.5299 0.2732 42338TIP3 H283589 6.639 3.111 0.091 2.7722 1.6897 0.7526 42339TIP3 OH283590 3.885 11.476 0.930 -0.4547 0.2483 -0.1432 42339TIP3 H183591 3.869 11.505 1.020 -1.4955 -1.9536 0.4479 42339TIP3 H283592 3.909 11.384 0.938 -1.6935 -0.3215 -2.1704 42340TIP3 OH283593 2.384 11.571 12.900 0.0269 0.3116 0.3643 42340TIP3 H183594 2.359 11.536 12.815 -0.5365 -2.8113 1.6812 42340TIP3 H283595 2.474 11.540 12.913 0.1408 0.8441 0.9225 42341TIP3 OH283596 6.517 1.044 0.862 -0.6502 -1.2502 0.2221 42341TIP3 H183597 6.598 1.044 0.812 -1.0145 -1.3426 -0.3825 42341TIP3 H283598 6.448 1.056 0.796 -0.9347 3.2623 1.0179 42342TIP3 OH283599 9.588 6.370 9.059 -0.5419 0.6369 0.2481 42342TIP3 H183600 9.544 6.422 8.991 -3.1651 -0.4065 1.0393 42342TIP3 H283601 9.544 6.285 9.057 0.0111 0.2318 2.5432 42343TIP3 OH283602 2.260 5.239 12.404 -0.0860 0.0108 0.0014 42343TIP3 H183603 2.348 5.257 12.436 0.0477 0.7875 -0.7678 42343TIP3 H283604 2.210 5.318 12.426 -0.4925 -0.2552 0.0552 42344TIP3 OH283605 3.705 8.247 12.875 0.3138 0.5111 0.1995 42344TIP3 H183606 3.717 8.327 12.823 -0.9001 0.1927 -0.6063 42344TIP3 H283607 3.722 8.176 12.814 -0.1557 0.1345 0.5050 42345TIP3 OH283608 11.288 1.251 3.874 -0.1767 -0.1227 0.2599 42345TIP3 H183609 11.313 1.185 3.809 1.0303 1.5356 -1.0617 42345TIP3 H283610 11.348 1.235 3.947 0.0018 -0.5954 0.0205 42346TIP3 OH283611 0.648 9.989 0.311 0.1695 -0.3916 -0.1132 42346TIP3 H183612 0.621 10.055 0.374 -1.2894 -2.4695 1.5556 42346TIP3 H283613 0.566 9.953 0.276 0.9346 -0.1950 -2.3003 42347TIP3 OH283614 3.147 10.605 1.879 0.4181 -0.6587 0.1185 42347TIP3 H183615 3.141 10.664 1.804 -0.4821 0.5668 1.1092 42347TIP3 H283616 3.241 10.591 1.891 0.5888 -0.5782 -0.9940 42348TIP3 OH283617 2.397 6.601 11.090 0.0176 -0.2650 -0.2728 42348TIP3 H183618 2.428 6.547 11.163 -0.6032 1.7065 1.5312 42348TIP3 H283619 2.469 6.597 11.026 0.7413 -1.7406 0.5671 42349TIP3 OH283620 7.304 6.482 4.669 -0.3296 -0.3646 -0.0251 42349TIP3 H183621 7.361 6.478 4.592 0.3394 0.4562 0.4025 42349TIP3 H283622 7.233 6.422 4.650 -0.1526 -0.2012 -1.2670 42350TIP3 OH283623 2.098 10.473 2.212 0.0292 0.6414 -0.1223 42350TIP3 H183624 2.178 10.454 2.164 0.7291 -0.3808 1.3574 42350TIP3 H283625 2.109 10.427 2.295 -1.5782 1.4759 0.5956 42351TIP3 OH283626 0.330 8.489 0.020 -0.6026 0.4815 -0.3859 42351TIP3 H183627 0.416 8.530 0.030 -0.9337 1.2702 -0.6996 42351TIP3 H283628 0.334 8.410 0.073 0.3154 0.5185 -0.3944 42352TIP3 OH283629 0.599 6.563 12.891 0.4877 0.1649 -0.1638 42352TIP3 H183630 0.545 6.603 12.823 -0.2385 0.9940 0.8781 42352TIP3 H283631 0.556 6.587 12.973 2.8059 1.4686 0.7594 42353TIP3 OH283632 8.649 6.361 0.500 -0.1318 0.0145 -0.2299 42353TIP3 H183633 8.561 6.396 0.484 -1.4233 -2.6404 0.4547 42353TIP3 H283634 8.684 6.342 0.413 -0.1722 1.1499 -0.5098 42354TIP3 OH283635 1.625 0.788 1.254 0.6728 0.1397 0.5663 42354TIP3 H183636 1.710 0.757 1.222 1.0726 0.3894 1.3607 42354TIP3 H283637 1.645 0.829 1.338 -0.0575 1.2700 0.2039 42355TIP3 OH283638 0.033 10.288 2.783 0.4556 -0.1936 0.8116 42355TIP3 H183639 0.021 10.353 2.714 -0.2582 -0.7696 0.3862 42355TIP3 H283640 0.121 10.255 2.769 1.2790 1.4536 1.7187 42356TIP3 OH283641 4.186 7.611 13.294 -0.6280 0.4206 0.2825 42356TIP3 H183642 4.267 7.565 13.272 -0.7114 0.7249 -0.6578 42356TIP3 H283643 4.122 7.578 13.232 -1.5056 -0.5618 1.6376 42357TIP3 OH283644 5.356 10.132 1.217 0.0359 0.2079 -0.6601 42357TIP3 H183645 5.359 10.062 1.283 0.3953 -0.5791 -1.4927 42357TIP3 H283646 5.357 10.213 1.268 1.4627 -0.3704 0.2960 42358TIP3 OH283647 6.004 10.433 4.018 0.3797 -0.6028 -0.4626 42358TIP3 H183648 6.039 10.372 4.082 -1.3110 0.0374 1.1786 42358TIP3 H283649 6.057 10.512 4.028 0.5301 -0.7222 -0.3146 42359TIP3 OH283650 9.398 10.680 0.417 -0.4864 -0.2920 -0.6372 42359TIP3 H183651 9.324 10.679 0.358 -0.1684 -2.2252 -1.0788 42359TIP3 H283652 9.466 10.729 0.371 -1.4700 1.5377 -0.2024 42360TIP3 OH283653 1.045 7.602 1.746 0.0637 0.2964 -0.0020 42360TIP3 H183654 0.974 7.541 1.729 1.0434 -0.4209 -1.7814 42360TIP3 H283655 1.066 7.590 1.838 -1.2555 -0.3830 0.2330 42361TIP3 OH283656 5.870 9.186 12.393 0.4763 -0.1720 -0.5253 42361TIP3 H183657 5.910 9.198 12.479 1.3898 1.3929 -1.1436 42361TIP3 H283658 5.799 9.250 12.390 -1.7814 -2.4583 0.2923 42362TIP3 OH283659 11.535 4.091 0.670 -0.7480 -0.0749 0.1647 42362TIP3 H183660 11.597 4.037 0.621 0.9492 2.6460 -0.9432 42362TIP3 H283661 11.452 4.079 0.626 -0.6270 -2.2440 0.4079 42363TIP3 OH283662 0.684 8.282 2.393 0.5861 -0.1971 -0.5779 42363TIP3 H183663 0.779 8.271 2.393 0.7489 1.0547 -0.6125 42363TIP3 H283664 0.658 8.261 2.303 0.8486 -0.3260 -0.6266 42364TIP3 OH283665 3.448 5.261 1.448 0.0603 -0.2151 0.1293 42364TIP3 H183666 3.512 5.279 1.379 0.3362 0.1172 0.4733 42364TIP3 H283667 3.366 5.248 1.401 0.4012 -0.7912 -0.3300 42365TIP3 OH283668 3.547 0.540 3.499 -0.0790 0.1487 -0.0523 42365TIP3 H183669 3.513 0.495 3.576 0.5030 -0.4368 -0.1335 42365TIP3 H283670 3.469 0.575 3.456 -0.7398 -2.0575 -0.7928 42366TIP3 OH283671 6.319 7.063 4.888 -0.2386 0.1040 -0.3002 42366TIP3 H183672 6.238 7.115 4.888 -1.0396 -1.0555 1.3535 42366TIP3 H283673 6.288 6.973 4.885 0.7346 -0.5633 4.0813 42367TIP3 OH283674 0.169 6.234 0.557 -0.0222 0.4555 0.6372 42367TIP3 H183675 0.250 6.185 0.564 -0.4014 -0.3948 -0.5862 42367TIP3 H283676 0.192 6.311 0.504 -0.0997 -0.0376 -0.1333 42368TIP3 OH283677 4.778 6.388 5.077 -0.2350 0.3925 -0.8571 42368TIP3 H183678 4.710 6.414 5.014 -0.5771 0.2924 -0.5321 42368TIP3 H283679 4.760 6.442 5.154 0.4149 0.7849 -0.9745 42369TIP3 OH283680 10.959 10.103 4.260 -0.4310 0.6219 -0.1322 42369TIP3 H183681 10.870 10.069 4.254 -0.0800 -0.7156 1.4683 42369TIP3 H283682 11.014 10.036 4.219 -0.0544 0.9174 -0.1200 42370TIP3 OH283683 2.260 7.918 12.453 -0.3835 0.1622 0.7824 42370TIP3 H183684 2.170 7.886 12.460 -0.5149 0.1147 -0.8633 42370TIP3 H283685 2.253 8.000 12.405 0.4891 -0.1189 0.1480 42371TIP3 OH283686 5.075 2.150 0.987 0.1036 -0.1246 -0.5183 42371TIP3 H183687 5.013 2.129 0.916 1.6299 0.4280 -2.0865 42371TIP3 H283688 5.138 2.078 0.985 0.0706 -0.1903 0.4199 42372TIP3 OH283689 0.606 5.380 5.107 -0.2793 0.1479 -0.0011 42372TIP3 H183690 0.581 5.288 5.111 0.0623 0.0289 -0.4740 42372TIP3 H283691 0.524 5.426 5.089 -0.4267 -0.0748 0.0932 42373TIP3 OH283692 4.859 7.314 2.384 0.5857 -0.1453 -0.2547 42373TIP3 H183693 4.819 7.373 2.321 -0.0884 0.7015 0.9300 42373TIP3 H283694 4.947 7.298 2.350 -0.2990 -1.0743 -2.2731 42374TIP3 OH283695 4.395 2.434 3.487 0.1208 -0.1830 -0.0984 42374TIP3 H183696 4.351 2.513 3.458 0.2878 0.2408 0.7648 42374TIP3 H283697 4.488 2.450 3.471 0.1058 -0.4496 -0.4712 42375TIP3 OH283698 3.104 9.723 9.611 -0.1213 0.3186 0.0626 42375TIP3 H183699 3.154 9.675 9.678 -1.0825 0.9462 1.2801 42375TIP3 H283700 3.171 9.757 9.551 0.8053 -0.0492 0.8501 42376TIP3 OH283701 1.229 8.469 10.437 -0.2256 -0.5120 0.2174 42376TIP3 H183702 1.260 8.468 10.528 -0.0372 -2.6550 0.1792 42376TIP3 H283703 1.307 8.453 10.384 -0.4991 -0.3212 -0.2477 42377TIP3 OH283704 11.441 7.132 12.502 0.2670 -0.1957 -0.1553 42377TIP3 H183705 11.356 7.177 12.502 -0.4301 -1.4611 -0.6739 42377TIP3 H283706 11.473 7.141 12.592 -0.5590 0.0281 0.1246 42378TIP3 OH283707 2.981 10.286 0.653 -0.2162 -0.0830 -0.4433 42378TIP3 H183708 2.907 10.234 0.687 -0.1459 -0.2967 -0.6112 42378TIP3 H283709 3.038 10.298 0.729 -1.0059 1.1231 -0.0204 42379TIP3 OH283710 6.312 6.248 9.547 -0.4674 -0.2635 -0.5369 42379TIP3 H183711 6.270 6.328 9.518 -1.1980 -0.7217 -0.7671 42379TIP3 H283712 6.260 6.218 9.621 -0.1713 -0.5021 -0.4200 42380TIP3 OH283713 8.417 8.136 3.734 0.2650 -0.5106 -0.5533 42380TIP3 H183714 8.474 8.191 3.681 0.1121 -1.9110 -2.2536 42380TIP3 H283715 8.453 8.142 3.822 0.2465 2.2568 -0.6513 42381TIP3 OH283716 11.452 6.513 8.783 -0.4483 0.4443 -0.0483 42381TIP3 H183717 11.359 6.529 8.769 -1.0126 -1.3493 1.3052 42381TIP3 H283718 11.475 6.447 8.718 -0.2922 0.3831 0.0678 42382TIP3 OH283719 1.843 0.693 1.568 -0.0264 0.1485 0.3770 42382TIP3 H183720 1.862 0.651 1.652 1.4758 -0.9293 -0.4712 42382TIP3 H283721 1.815 0.622 1.512 1.5535 0.4129 -0.7957 42383TIP3 OH283722 2.230 2.868 2.283 0.0984 -0.3069 0.0503 42383TIP3 H183723 2.154 2.909 2.241 -0.6573 -0.2510 1.4154 42383TIP3 H283724 2.220 2.775 2.266 -0.9795 -0.4418 1.2481 42384TIP3 OH283725 5.453 9.651 3.214 -0.2849 0.5548 -0.5869 42384TIP3 H183726 5.498 9.686 3.137 1.3960 -0.5297 -0.1737 42384TIP3 H283727 5.500 9.570 3.233 -0.8653 0.6437 1.3989 42385TIP3 OH283728 7.597 9.023 4.752 -0.2232 0.4383 0.0409 42385TIP3 H183729 7.614 9.089 4.819 -3.1714 -0.9314 2.3868 42385TIP3 H283730 7.653 8.950 4.776 0.2046 0.6769 -0.2242 42386TIP3 OH283731 0.974 0.945 1.613 0.1464 -0.5453 -0.4138 42386TIP3 H183732 0.976 0.850 1.622 -0.5640 -0.7290 -1.8941 42386TIP3 H283733 1.035 0.965 1.542 -0.8417 -0.0678 -1.1556 42387TIP3 OH283734 3.040 11.278 3.266 -0.1710 -0.1006 -0.0960 42387TIP3 H183735 3.026 11.363 3.308 -1.1556 -0.2411 -0.1074 42387TIP3 H283736 3.103 11.296 3.196 -1.3500 0.9185 -0.9531 42388TIP3 OH283737 9.066 3.107 13.385 0.6112 0.2481 0.0485 42388TIP3 H183738 9.132 3.176 13.385 -0.1849 1.0343 -0.1116 42388TIP3 H283739 9.116 3.026 13.374 1.5569 0.7980 0.1425 42389TIP3 OH283740 7.227 10.059 13.512 0.3867 0.2153 0.3054 42389TIP3 H183741 7.313 10.021 13.529 1.0803 1.7234 0.3120 42389TIP3 H283742 7.245 10.143 13.469 -0.9833 1.4005 1.8716 42390TIP3 OH283743 6.368 6.661 1.611 0.0943 -0.4234 0.0288 42390TIP3 H183744 6.407 6.598 1.550 2.6669 1.3779 -0.3433 42390TIP3 H283745 6.305 6.710 1.558 -0.9697 -1.7499 0.0046 42391TIP3 OH283746 2.487 1.968 2.392 -0.1285 0.5859 0.4273 42391TIP3 H183747 2.455 2.058 2.380 -1.9460 0.2732 2.3441 42391TIP3 H283748 2.411 1.913 2.375 1.3998 -0.8045 -2.5477 42392TIP3 OH283749 3.278 10.399 4.674 0.4200 0.0867 0.1744 42392TIP3 H183750 3.309 10.309 4.677 -0.2523 -0.1871 -0.5967 42392TIP3 H283751 3.250 10.412 4.583 0.7849 1.1680 0.1985 42393TIP3 OH283752 3.682 5.805 3.805 -0.6921 -0.6118 0.1291 42393TIP3 H183753 3.730 5.887 3.818 1.4706 -1.7423 -0.2000 42393TIP3 H283754 3.602 5.830 3.759 0.2930 1.2249 -0.6476 42394TIP3 OH283755 4.295 10.418 13.573 -0.0137 -0.0645 -0.1004 42394TIP3 H183756 4.309 10.502 13.530 1.6326 -1.6190 -2.8573 42394TIP3 H283757 4.218 10.381 13.530 1.1021 -1.2517 -1.1410 42395TIP3 OH283758 7.950 9.032 10.404 -0.0922 0.8650 -0.8010 42395TIP3 H183759 7.996 9.033 10.488 -1.5241 -1.2990 0.0848 42395TIP3 H283760 7.962 8.943 10.370 -1.6687 0.9194 -1.6288 42396TIP3 OH283761 3.208 1.766 1.732 -0.1836 -0.6940 -0.3671 42396TIP3 H183762 3.142 1.701 1.756 -1.1953 0.4407 0.0272 42396TIP3 H283763 3.291 1.720 1.740 -0.8747 -1.9363 -0.1174 42397TIP3 OH283764 5.220 1.973 3.013 0.1880 0.3209 0.6243 42397TIP3 H183765 5.152 1.906 3.024 -1.0123 1.0143 -1.7991 42397TIP3 H283766 5.276 1.939 2.943 -0.8141 1.9938 -1.1131 42398TIP3 OH283767 2.705 9.595 5.529 0.5299 -0.0437 0.2184 42398TIP3 H183768 2.687 9.638 5.446 1.1874 -0.3279 -0.0841 42398TIP3 H283769 2.727 9.666 5.589 0.2967 0.1441 0.0805 42399TIP3 OH283770 0.806 8.351 1.425 0.5061 0.2274 -0.6196 42399TIP3 H183771 0.765 8.329 1.341 -1.3132 0.8654 0.0484 42399TIP3 H283772 0.840 8.440 1.412 -1.7650 1.2600 -0.0855 42400TIP3 OH283773 0.472 5.305 11.787 -0.3589 0.0846 0.2122 42400TIP3 H183774 0.512 5.279 11.869 -0.6699 0.3899 0.4636 42400TIP3 H283775 0.544 5.305 11.724 0.5092 2.5855 1.0775 42401TIP3 OH283776 10.509 2.749 0.449 0.4229 0.2425 -0.8626 42401TIP3 H183777 10.566 2.799 0.507 0.6524 -0.2185 -0.6882 42401TIP3 H283778 10.443 2.813 0.419 -0.7126 0.1196 1.1954 42402TIP3 OH283779 11.315 9.886 5.208 -0.7441 -0.1876 -0.3449 42402TIP3 H183780 11.334 9.978 5.188 0.2615 -0.3969 -0.4221 42402TIP3 H283781 11.220 9.880 5.205 -0.9566 1.2594 1.4352 42403TIP3 OH283782 1.819 7.907 4.532 -0.4241 -0.0562 0.4559 42403TIP3 H183783 1.737 7.938 4.569 -1.1387 -1.8253 0.4745 42403TIP3 H283784 1.801 7.816 4.508 2.1692 -1.2763 2.5904 42404TIP3 OH283785 0.454 7.841 9.750 0.0346 0.0765 0.1578 42404TIP3 H183786 0.435 7.847 9.656 -1.5343 0.0830 0.4523 42404TIP3 H283787 0.414 7.919 9.788 -0.1234 -0.3805 0.9535 42405TIP3 OH283788 7.513 8.191 4.657 0.3145 0.0235 -0.3449 42405TIP3 H183789 7.551 8.105 4.641 -0.8118 -0.4214 -0.6889 42405TIP3 H283790 7.441 8.174 4.717 1.2357 0.9853 1.1070 42406TIP3 OH283791 0.685 5.021 5.394 -0.2625 -0.5542 0.0257 42406TIP3 H183792 0.607 5.070 5.370 -0.1763 -0.2521 0.3495 42406TIP3 H283793 0.652 4.937 5.426 -0.4988 -0.1607 0.8283 42407TIP3 OH283794 4.118 1.107 0.743 0.2658 -0.0508 -0.4044 42407TIP3 H183795 4.092 1.019 0.772 -1.2652 0.6277 0.4086 42407TIP3 H283796 4.180 1.091 0.672 0.4463 -1.7862 0.0894 42408TIP3 OH283797 9.260 6.947 0.578 0.6313 0.5107 0.0146 42408TIP3 H183798 9.281 7.033 0.541 1.9318 -0.1202 -0.7911 42408TIP3 H283799 9.343 6.899 0.574 -0.2233 -0.9965 -0.1275 42409TIP3 OH283800 0.679 10.376 11.187 0.3314 0.1430 0.7950 42409TIP3 H183801 0.738 10.307 11.156 -1.6000 -1.1651 -0.1971 42409TIP3 H283802 0.703 10.453 11.134 0.4285 -0.6784 -0.4014 42410TIP3 OH283803 4.271 5.529 2.535 -0.3884 0.1031 0.2853 42410TIP3 H183804 4.255 5.609 2.586 1.6854 0.0399 1.1150 42410TIP3 H283805 4.337 5.481 2.585 -0.4295 -1.3815 -1.0122 42411TIP3 OH283806 4.343 7.375 10.210 -0.1049 -0.0122 -0.3765 42411TIP3 H183807 4.335 7.321 10.288 0.7277 -1.5251 -1.2959 42411TIP3 H283808 4.414 7.335 10.160 -1.3688 0.1821 -2.4657 42412TIP3 OH283809 3.078 10.233 1.463 0.2034 -0.1376 0.3965 42412TIP3 H183810 3.159 10.189 1.436 0.0416 -1.6902 2.2479 42412TIP3 H283811 3.080 10.316 1.416 3.2010 0.1620 0.8569 42413TIP3 OH283812 7.744 7.926 11.564 0.2600 -0.8115 0.4256 42413TIP3 H183813 7.780 8.012 11.587 1.1892 -0.2677 -2.6122 42413TIP3 H283814 7.673 7.946 11.503 -0.3917 -2.1627 0.7302 42414TIP3 OH283815 11.178 10.157 2.833 -0.3208 -0.2951 -0.2052 42414TIP3 H183816 11.186 10.136 2.740 -1.0478 -0.3298 -0.2689 42414TIP3 H283817 11.268 10.166 2.864 -0.0725 -0.3925 -0.8865 42415TIP3 OH283818 7.707 9.814 4.180 0.7174 -0.4237 -0.2609 42415TIP3 H183819 7.802 9.810 4.180 0.9484 0.9336 3.4010 42415TIP3 H283820 7.682 9.788 4.269 -2.2493 0.3351 -0.7601 42416TIP3 OH283821 2.009 9.319 13.356 0.7645 0.2055 0.0268 42416TIP3 H183822 1.998 9.414 13.352 -1.7187 0.0003 0.2438 42416TIP3 H283823 2.085 9.301 13.301 -1.2867 1.9480 -3.7195 42417TIP3 OH283824 0.459 3.270 11.983 -0.3382 -0.0743 -0.3912 42417TIP3 H183825 0.466 3.205 12.052 0.4464 -1.2027 -1.5019 42417TIP3 H283826 0.527 3.247 11.920 -2.0943 -0.1284 -2.3854 42418TIP3 OH283827 1.465 10.142 0.356 -0.3373 -1.1769 0.1129 42418TIP3 H183828 1.407 10.066 0.348 -1.0691 -0.4961 -1.6318 42418TIP3 H283829 1.407 10.214 0.381 0.2636 -1.0564 1.2135 42419TIP3 OH283830 0.996 10.622 4.947 0.3207 0.2946 -0.0343 42419TIP3 H183831 1.011 10.716 4.960 0.4055 0.3122 -0.2480 42419TIP3 H283832 0.906 10.616 4.915 -0.3280 0.1516 1.6959 42420TIP3 OH283833 9.670 5.106 3.716 -0.0900 0.2858 -0.0529 42420TIP3 H183834 9.595 5.111 3.776 -0.2357 0.4856 -0.2473 42420TIP3 H283835 9.719 5.029 3.745 -1.5062 -1.1126 -1.2281 42421TIP3 OH283836 0.869 9.307 4.570 0.0814 -0.0223 0.3482 42421TIP3 H183837 0.843 9.289 4.661 0.0426 2.4103 0.8902 42421TIP3 H283838 0.813 9.381 4.543 -2.6185 -2.9493 -3.0265 42422TIP3 OH283839 10.112 4.617 13.246 -0.0958 -0.4920 -0.6528 42422TIP3 H183840 10.061 4.695 13.225 -0.3903 -0.3631 0.4766 42422TIP3 H283841 10.203 4.647 13.248 -0.4360 0.9445 4.0264 42423TIP3 OH283842 2.196 8.922 1.510 0.6797 -0.0406 0.2009 42423TIP3 H183843 2.116 8.959 1.472 0.8990 0.4396 0.2028 42423TIP3 H283844 2.178 8.916 1.604 0.8411 0.5825 0.2768 42424TIP3 OH283845 4.601 7.863 4.490 -0.4865 -0.1112 0.1412 42424TIP3 H183846 4.593 7.909 4.407 1.4287 1.0315 0.5381 42424TIP3 H283847 4.602 7.770 4.466 0.3664 0.2085 -1.1518 42425TIP3 OH283848 6.924 2.200 11.045 -0.4911 0.0311 0.4235 42425TIP3 H183849 6.880 2.224 11.126 -0.6099 -1.2030 0.7513 42425TIP3 H283850 6.983 2.273 11.026 0.4306 -0.1834 2.2819 42426TIP3 OH283851 11.433 4.684 0.141 -0.1071 -0.3564 0.6760 42426TIP3 H183852 11.480 4.636 0.073 -1.0024 0.3113 -0.4515 42426TIP3 H283853 11.486 4.673 0.219 0.0472 -2.6723 0.3202 42427TIP3 OH283854 10.900 5.025 12.334 0.0218 0.6528 -0.3866 42427TIP3 H183855 10.952 4.973 12.395 -1.4360 -0.2000 0.1927 42427TIP3 H283856 10.809 5.000 12.353 -0.5756 1.7124 -1.6881 42428TIP3 OH283857 7.943 2.404 2.179 0.0364 0.0680 -0.1505 42428TIP3 H183858 7.915 2.489 2.146 2.6205 1.5461 1.0626 42428TIP3 H283859 7.913 2.403 2.270 1.0214 0.2637 0.1935 42429TIP3 OH283860 9.137 7.581 1.559 0.0335 0.4060 -0.0861 42429TIP3 H183861 9.146 7.616 1.647 -0.4522 -1.6634 0.8600 42429TIP3 H283862 9.217 7.531 1.545 -0.4949 -0.4191 -0.2385 42430TIP3 OH283863 3.270 9.786 3.608 0.2080 -0.2322 0.6053 42430TIP3 H183864 3.330 9.776 3.683 0.3885 -0.4268 0.4351 42430TIP3 H283865 3.326 9.818 3.537 0.3427 -1.5457 0.1070 42431TIP3 OH283866 5.067 7.343 3.868 0.1100 0.5064 0.0187 42431TIP3 H183867 5.109 7.378 3.946 1.5737 0.8024 -0.8649 42431TIP3 H283868 5.078 7.411 3.802 0.7880 -0.5793 -1.0312 42432TIP3 OH283869 2.417 8.153 13.385 0.3341 -0.1014 -0.0657 42432TIP3 H183870 2.484 8.086 13.374 1.0492 0.4410 0.8012 42432TIP3 H283871 2.401 8.187 13.297 0.5935 -0.8024 -0.3891 42433TIP3 OH283872 11.334 5.991 10.168 0.7121 0.6818 -0.1066 42433TIP3 H183873 11.367 5.903 10.186 -0.1616 0.0401 -1.3987 42433TIP3 H283874 11.389 6.049 10.219 2.1219 -0.5288 -0.1841 42434TIP3 OH283875 6.500 8.368 3.307 -0.2891 0.5751 -0.0045 42434TIP3 H183876 6.417 8.390 3.351 -1.1412 0.3944 -1.4679 42434TIP3 H283877 6.533 8.292 3.356 -0.7666 0.8976 0.8521 42435TIP3 OH283878 11.067 1.439 3.174 0.4586 0.6477 -0.5158 42435TIP3 H183879 11.135 1.380 3.140 -0.1921 0.6066 -1.7867 42435TIP3 H283880 10.986 1.406 3.137 -0.0373 1.7876 -0.4817 42436TIP3 OH283881 9.035 9.531 12.484 0.2630 0.4961 -0.3907 42436TIP3 H183882 9.022 9.576 12.401 2.1660 -0.2976 -1.1673 42436TIP3 H283883 9.119 9.562 12.516 -0.0289 0.1081 0.8110 42437TIP3 OH283884 1.374 3.198 12.248 0.3114 0.0256 0.2602 42437TIP3 H183885 1.361 3.126 12.311 -3.8099 -0.3352 -0.6939 42437TIP3 H283886 1.345 3.276 12.295 -0.2122 0.1776 -0.3031 42438TIP3 OH283887 10.683 4.454 2.860 -0.2682 0.0441 0.3849 42438TIP3 H183888 10.644 4.520 2.803 -0.8046 0.5218 1.2682 42438TIP3 H283889 10.609 4.403 2.892 0.2004 -1.5018 -0.8608 42439TIP3 OH283890 7.333 0.993 13.287 -0.2920 0.1527 0.2267 42439TIP3 H183891 7.389 1.061 13.325 0.7982 -0.8531 0.4557 42439TIP3 H283892 7.390 0.917 13.277 -1.0522 -0.2299 -1.6230 42440TIP3 OH283893 1.763 2.213 11.537 -0.1674 -0.4297 -0.5987 42440TIP3 H183894 1.799 2.277 11.598 -2.0289 -0.0496 0.1739 42440TIP3 H283895 1.722 2.266 11.468 1.3320 -0.8522 -1.8891 42441TIP3 OH283896 4.985 8.623 3.194 -0.5104 0.0547 0.8479 42441TIP3 H183897 4.988 8.605 3.288 -1.4055 1.5063 1.1937 42441TIP3 H283898 4.904 8.580 3.164 0.8429 -2.2657 0.2461 42442TIP3 OH283899 5.081 8.981 3.629 -0.1531 -0.0155 -0.6245 42442TIP3 H183900 5.126 9.063 3.647 -1.3186 0.5734 -0.3200 42442TIP3 H283901 5.150 8.921 3.600 0.7156 1.0502 -0.7983 42443TIP3 OH283902 7.645 -0.014 2.129 0.3137 0.4013 -0.2360 42443TIP3 H183903 7.720 0.040 2.104 -1.0820 2.2003 -0.7883 42443TIP3 H283904 7.587 0.047 2.176 -0.2764 -1.2299 1.2544 42444TIP3 OH283905 8.782 4.099 3.400 -0.3411 0.0962 -0.1746 42444TIP3 H183906 8.846 4.078 3.468 -0.2350 -0.6867 -0.5033 42444TIP3 H283907 8.834 4.130 3.327 -0.2157 -1.5423 -0.8260 42445TIP3 OH283908 10.227 10.710 12.899 -0.1067 -0.4311 0.1479 42445TIP3 H183909 10.207 10.774 12.968 -1.9210 1.6115 -2.0762 42445TIP3 H283910 10.146 10.703 12.849 0.7632 -2.8008 -1.0723 42446TIP3 OH283911 1.990 11.486 11.360 -0.1761 -0.4125 0.1584 42446TIP3 H183912 1.939 11.504 11.439 0.6978 -0.3460 0.7227 42446TIP3 H283913 2.075 11.526 11.377 1.0081 -2.8169 0.3960 42447TIP3 OH283914 10.591 4.461 4.215 0.2330 -0.2401 0.0295 42447TIP3 H183915 10.597 4.371 4.183 -3.8706 -0.9340 0.6847 42447TIP3 H283916 10.586 4.514 4.135 -0.2089 -0.9113 -0.4041 42448TIP3 OH283917 9.534 8.488 3.096 -0.7028 0.7376 -0.2975 42448TIP3 H183918 9.546 8.467 3.189 -0.0676 -2.9569 -1.0813 42448TIP3 H283919 9.604 8.441 3.051 -0.3750 3.2386 -2.6618 42449TIP3 OH283920 3.669 8.227 4.946 0.8225 0.4939 0.5153 42449TIP3 H183921 3.583 8.244 4.908 0.6899 -2.0371 -0.4699 42449TIP3 H283922 3.669 8.277 5.028 -1.1842 1.3372 0.0572 42450TIP3 OH283923 4.079 9.209 3.570 -0.0252 -0.1854 0.0123 42450TIP3 H183924 4.058 9.201 3.663 3.0559 -0.4862 0.8005 42450TIP3 H283925 4.144 9.279 3.566 -0.2701 -0.0150 -1.9618 42451TIP3 OH283926 0.006 1.522 12.986 -0.4592 -0.6025 -0.0448 42451TIP3 H183927 0.086 1.549 13.031 0.3031 -1.9522 -0.5528 42451TIP3 H283928 -0.062 1.523 13.054 0.1075 -0.0530 0.5266 42452TIP3 OH283929 2.587 2.052 4.019 -0.7542 -0.0840 0.0401 42452TIP3 H183930 2.520 1.988 3.997 1.1031 -2.3474 0.5065 42452TIP3 H283931 2.567 2.078 4.109 -0.9762 -0.8072 0.2069 42453TIP3 OH283932 0.534 1.181 0.288 0.0256 -0.9026 -0.1272 42453TIP3 H183933 0.552 1.087 0.293 -0.5601 -0.9578 1.5146 42453TIP3 H283934 0.442 1.186 0.262 -0.3003 -0.8301 0.9921 42454TIP3 OH283935 1.679 1.885 3.986 0.0375 -0.1628 -0.1082 42454TIP3 H183936 1.632 1.832 3.921 -2.2830 2.3728 -0.6550 42454TIP3 H283937 1.723 1.953 3.934 -0.5753 0.9909 0.8447 42455TIP3 OH283938 10.134 8.998 0.601 -0.0813 0.0030 -0.3768 42455TIP3 H183939 10.212 8.978 0.652 1.8378 -0.7797 -3.3537 42455TIP3 H283940 10.062 8.993 0.664 2.1332 -0.1120 2.3212 42456TIP3 OH283941 3.787 9.326 5.017 0.5438 -0.0752 0.0358 42456TIP3 H183942 3.843 9.394 5.055 -0.5917 1.1639 -0.4313 42456TIP3 H283943 3.842 9.247 5.017 1.4051 0.4529 1.9690 42457TIP3 OH283944 4.423 1.753 13.542 0.3792 0.1111 0.1940 42457TIP3 H183945 4.477 1.692 13.593 0.7905 -0.1268 -0.5166 42457TIP3 H283946 4.345 1.767 13.597 1.6745 1.3954 1.7999 42458TIP3 OH283947 10.153 3.693 1.637 0.2520 0.0604 -0.2278 42458TIP3 H183948 10.130 3.636 1.710 -0.4931 -1.1931 -1.4109 42458TIP3 H283949 10.071 3.706 1.590 0.5681 1.4974 -0.4249 42459TIP3 OH283950 3.807 9.965 13.241 -0.0588 0.4557 -0.4855 42459TIP3 H183951 3.727 9.939 13.286 -0.3178 0.9763 -0.6283 42459TIP3 H283952 3.860 9.886 13.237 -0.5897 0.0943 -0.4339 42460TIP3 OH283953 6.424 9.359 12.460 -0.1086 0.5349 0.4000 42460TIP3 H183954 6.380 9.303 12.396 2.1006 -0.6380 -0.1710 42460TIP3 H283955 6.510 9.377 12.422 0.5646 1.3586 2.2022 42461TIP3 OH283956 3.771 1.584 11.050 -0.1695 -0.3576 -0.3865 42461TIP3 H183957 3.679 1.563 11.065 -0.0560 0.9511 2.9839 42461TIP3 H283958 3.808 1.503 11.015 -2.7638 -0.5315 -3.1009 42462TIP3 OH283959 2.530 5.994 4.692 -0.1971 0.0452 -0.0337 42462TIP3 H183960 2.606 6.037 4.652 0.7475 -0.0120 1.6494 42462TIP3 H283961 2.567 5.922 4.742 -1.4533 -0.4664 0.1855 42463TIP3 OH283962 3.363 8.775 12.351 -0.7103 0.6672 -0.1596 42463TIP3 H183963 3.340 8.692 12.393 1.6099 0.5027 0.9406 42463TIP3 H283964 3.320 8.771 12.265 -0.6115 -1.7051 -0.1704 42464TIP3 OH283965 3.745 11.473 2.921 -0.3713 -0.5777 -0.0151 42464TIP3 H183966 3.701 11.397 2.884 0.1274 -0.4829 -0.8104 42464TIP3 H283967 3.673 11.528 2.954 -0.8025 -0.8028 -0.5711 42465TIP3 OH283968 7.615 9.714 0.059 0.1662 -0.1097 0.0717 42465TIP3 H183969 7.649 9.714 0.148 -1.3031 -1.4638 0.6923 42465TIP3 H283970 7.657 9.639 0.017 1.2977 0.8645 -0.5946 42466TIP3 OH283971 4.127 8.585 3.531 0.1981 0.1658 0.5091 42466TIP3 H183972 4.136 8.536 3.613 0.0373 -1.9933 -0.6881 42466TIP3 H283973 4.067 8.657 3.552 -0.2339 -0.6250 2.1517 42467TIP3 OH283974 8.410 5.002 2.438 0.7619 0.0924 0.5609 42467TIP3 H183975 8.494 4.958 2.452 0.1031 -1.2948 0.3333 42467TIP3 H283976 8.352 4.965 2.505 0.3793 1.1788 0.8375 42468TIP3 OH283977 3.696 11.171 9.593 0.0257 -0.3500 -0.1932 42468TIP3 H183978 3.737 11.085 9.602 -1.0708 -0.7843 0.7038 42468TIP3 H283979 3.755 11.231 9.639 -0.1850 -0.9270 0.8428 42469TIP3 OH283980 1.101 8.689 4.847 0.0964 -0.0074 0.0528 42469TIP3 H183981 1.124 8.781 4.835 -0.7524 0.5966 2.3943 42469TIP3 H283982 1.120 8.672 4.940 -1.7617 -1.5539 0.2146 42470TIP3 OH283983 3.138 4.145 3.953 -0.3832 0.0739 0.3737 42470TIP3 H183984 3.210 4.092 3.919 -0.0750 0.1609 0.8729 42470TIP3 H283985 3.117 4.104 4.037 -0.0164 0.8401 0.8557 42471TIP3 OH283986 4.287 6.172 2.729 0.4871 0.0082 -0.2413 42471TIP3 H183987 4.324 6.171 2.817 -1.2251 -0.4108 0.5339 42471TIP3 H283988 4.298 6.082 2.698 -0.5013 -0.3207 0.3009 42472TIP3 OH283989 7.763 5.167 3.935 0.1686 -0.2304 0.1089 42472TIP3 H183990 7.670 5.177 3.952 0.4777 0.6906 1.4374 42472TIP3 H283991 7.769 5.143 3.843 -1.2679 1.7847 -0.5580 42473TIP3 OH283992 1.675 8.221 0.394 -0.3083 -0.3037 0.5862 42473TIP3 H183993 1.732 8.280 0.443 1.2638 -0.4549 -0.9956 42473TIP3 H283994 1.588 8.262 0.400 0.7480 2.3808 -0.7080 42474TIP3 OH283995 9.589 10.812 9.781 -0.2867 0.0552 -0.8520 42474TIP3 H183996 9.621 10.892 9.823 -1.2767 -0.1360 0.3259 42474TIP3 H283997 9.584 10.748 9.853 0.5012 -1.0785 -1.7689 42475TIP3 OH283998 2.799 9.077 2.138 0.3899 0.2757 -0.2019 42475TIP3 H183999 2.865 9.007 2.129 1.4285 1.0472 1.0977 42475TIP3 H284000 2.776 9.076 2.230 -0.6942 0.6975 -0.4576 42476TIP3 OH284001 4.209 7.088 0.303 -0.4220 -0.0494 -0.0339 42476TIP3 H184002 4.127 7.040 0.305 -0.7440 0.5144 0.7676 42476TIP3 H284003 4.277 7.020 0.300 -0.8840 -0.5373 0.5637 42477TIP3 OH284004 9.499 8.528 1.801 0.1303 0.3410 0.2164 42477TIP3 H184005 9.447 8.447 1.802 0.2848 0.2462 1.0222 42477TIP3 H284006 9.590 8.499 1.803 0.1831 0.5285 1.3553 42478TIP3 OH284007 2.101 3.011 3.073 0.1258 -0.6179 -0.5329 42478TIP3 H184008 2.100 3.081 3.007 -0.2760 0.5409 0.6592 42478TIP3 H284009 2.098 2.930 3.022 -3.6787 0.2148 -1.9767 42479TIP3 OH284010 0.058 10.819 13.475 0.4075 -0.2784 -0.2405 42479TIP3 H184011 0.044 10.725 13.484 0.3946 -0.2835 -0.3203 42479TIP3 H284012 0.140 10.827 13.427 -0.1528 -0.2533 -1.2197 42480TIP3 OH284013 4.888 8.856 10.651 0.1963 -0.0313 0.0925 42480TIP3 H184014 4.917 8.914 10.720 -0.9812 0.9127 -0.1684 42480TIP3 H284015 4.869 8.773 10.695 -0.2850 0.4795 0.8601 42481TIP3 OH284016 4.671 4.405 4.718 -0.0395 -0.6418 -0.6754 42481TIP3 H184017 4.688 4.315 4.748 2.1660 -0.3456 -0.8961 42481TIP3 H284018 4.615 4.442 4.786 0.7410 -1.5462 0.4976 42482TIP3 OH284019 8.817 5.708 3.044 -0.2879 -0.1548 0.0348 42482TIP3 H184020 8.874 5.661 3.105 -0.8414 -0.8058 0.0625 42482TIP3 H284021 8.876 5.770 2.999 0.3528 -0.5185 0.3567 42483TIP3 OH284022 7.060 7.702 3.309 -0.0434 -0.8667 1.1085 42483TIP3 H184023 7.088 7.786 3.271 -0.7393 0.6134 3.6114 42483TIP3 H284024 7.141 7.652 3.319 0.3251 -0.7509 -0.9105 42484TIP3 OH284025 0.148 5.937 1.556 0.3198 -0.0303 -0.1617 42484TIP3 H184026 0.205 5.870 1.595 2.0635 0.7118 -1.2790 42484TIP3 H284027 0.077 5.887 1.516 -0.4152 -0.9283 2.1273 42485TIP3 OH284028 10.643 1.592 2.873 -0.0033 -0.4142 -0.2024 42485TIP3 H184029 10.698 1.516 2.853 1.5129 0.9009 -1.3581 42485TIP3 H284030 10.665 1.656 2.804 -1.4152 0.9743 0.5681 42486TIP3 OH284031 1.151 1.585 1.222 -1.2496 0.0516 0.6289 42486TIP3 H184032 1.100 1.525 1.167 -3.1044 2.2263 -0.2207 42486TIP3 H284033 1.116 1.672 1.201 2.2072 1.6478 0.7584 42487TIP3 OH284034 0.838 -0.009 4.111 -0.2162 -0.5283 0.2072 42487TIP3 H184035 0.795 0.071 4.140 1.3266 0.3700 0.1311 42487TIP3 H284036 0.789 -0.035 4.032 -0.6243 0.4403 0.1286 42488TIP3 OH284037 1.254 7.158 3.192 -0.7626 -0.1880 0.7048 42488TIP3 H184038 1.212 7.078 3.225 -1.2606 -0.0817 0.3335 42488TIP3 H284039 1.347 7.145 3.211 -0.9987 -0.2345 1.9442 42489TIP3 OH284040 1.538 5.340 9.826 -0.0253 -0.4215 -0.5091 42489TIP3 H184041 1.454 5.316 9.787 -0.4447 -1.6290 1.0543 42489TIP3 H284042 1.520 5.345 9.920 1.1718 1.4552 -0.3363 42490TIP3 OH284043 5.037 4.595 1.800 -0.1677 0.1345 0.4641 42490TIP3 H184044 5.082 4.567 1.880 1.9522 -2.7742 -1.5638 42490TIP3 H284045 4.997 4.516 1.766 -1.5188 1.4260 -1.1179 42491TIP3 OH284046 3.935 6.249 12.109 0.1498 -0.3255 0.9480 42491TIP3 H184047 3.970 6.269 12.023 2.4062 1.0296 2.1016 42491TIP3 H284048 3.888 6.328 12.135 -1.7930 -1.2429 0.4409 42492TIP3 OH284049 1.015 5.988 4.421 -0.3639 -0.4636 -0.3548 42492TIP3 H184050 1.022 5.893 4.417 1.1434 -0.4168 0.3846 42492TIP3 H284051 1.093 6.016 4.470 -0.7393 1.1519 -0.6134 42493TIP3 OH284052 7.720 8.300 0.787 -0.2762 0.5729 -0.2156 42493TIP3 H184053 7.691 8.391 0.789 -0.9096 0.3823 -0.4252 42493TIP3 H284054 7.680 8.261 0.865 -1.5772 0.0288 -1.1072 42494TIP3 OH284055 1.922 1.170 1.213 -0.2437 0.2821 -0.2583 42494TIP3 H184056 1.961 1.188 1.298 -1.3543 -0.1117 0.3512 42494TIP3 H284057 1.839 1.127 1.233 -0.8404 0.7987 -1.5294 42495TIP3 OH284058 9.584 8.568 2.149 0.4260 0.2646 0.3337 42495TIP3 H184059 9.633 8.490 2.121 -0.8209 -0.5983 0.4553 42495TIP3 H284060 9.515 8.577 2.084 -0.8708 -0.1499 1.6135 42496TIP3 OH284061 6.619 7.625 4.264 -0.1815 -0.0450 -0.0891 42496TIP3 H184062 6.704 7.621 4.220 -0.5121 -0.4525 -0.7063 42496TIP3 H284063 6.641 7.625 4.357 0.4403 -3.2475 -0.1271 42497TIP3 OH284064 4.868 11.438 3.074 -0.2270 0.1520 0.0049 42497TIP3 H184065 4.927 11.387 3.129 -0.6121 -2.0976 -1.5533 42497TIP3 H284066 4.805 11.476 3.136 2.1863 1.8861 1.5887 42498TIP3 OH284067 4.196 10.752 0.636 0.3584 -0.2707 -0.6279 42498TIP3 H184068 4.237 10.762 0.722 0.0592 0.8051 -0.5917 42498TIP3 H284069 4.268 10.730 0.577 0.7150 -0.0967 -0.2652 42499TIP3 OH284070 10.760 10.494 12.846 0.1444 0.3273 0.2025 42499TIP3 H184071 10.727 10.584 12.838 -0.4711 0.1305 0.4911 42499TIP3 H284072 10.853 10.505 12.865 -0.1321 0.9423 1.3525 42500TIP3 OH284073 6.740 0.058 3.148 0.3737 -0.6384 -0.2073 42500TIP3 H184074 6.720 -0.003 3.077 1.4633 -0.7751 -0.4189 42500TIP3 H284075 6.750 0.143 3.104 -2.7331 0.1021 0.2677 42501TIP3 OH284076 0.633 9.725 11.410 -0.0782 0.2773 0.3815 42501TIP3 H184077 0.612 9.807 11.366 -1.3692 0.0428 0.5137 42501TIP3 H284078 0.548 9.693 11.443 0.5282 -0.6656 1.0878 42502TIP3 OH284079 0.709 11.411 2.734 -0.5916 -0.0149 -0.4205 42502TIP3 H184080 0.642 11.399 2.801 0.6973 -2.2538 0.5960 42502TIP3 H284081 0.782 11.358 2.764 1.2792 1.5082 -2.0065 42503TIP3 OH284082 6.789 9.357 3.668 0.8814 -0.1810 0.1078 42503TIP3 H184083 6.733 9.432 3.685 -0.4626 -1.1842 0.2214 42503TIP3 H284084 6.869 9.395 3.630 1.0329 1.4646 1.9049 42504TIP3 OH284085 5.417 9.018 4.515 -0.1745 0.3280 -0.1534 42504TIP3 H184086 5.322 9.023 4.506 -0.3567 0.5192 1.5622 42504TIP3 H284087 5.434 8.926 4.534 0.0176 0.2546 -0.6611 42505TIP3 OH284088 1.394 9.122 12.762 0.8265 0.2510 -0.0472 42505TIP3 H184089 1.452 9.141 12.689 0.7780 -1.0806 -0.4473 42505TIP3 H284090 1.451 9.087 12.830 0.6884 0.2372 0.0626 42506TIP3 OH284091 5.354 9.165 1.641 0.1376 -0.3964 -0.3153 42506TIP3 H184092 5.416 9.149 1.570 0.4470 -2.8245 0.4222 42506TIP3 H284093 5.276 9.116 1.616 -0.2782 -0.0905 0.3523 42507TIP3 OH284094 2.023 7.830 3.663 0.2348 -0.3299 0.9323 42507TIP3 H184095 1.994 7.919 3.683 1.1843 0.7702 -2.0204 42507TIP3 H284096 2.114 7.841 3.635 0.2655 -2.1640 0.2039 42508TIP3 OH284097 2.682 2.689 12.959 -0.6938 0.0731 -0.3746 42508TIP3 H184098 2.609 2.662 12.903 -0.0324 -0.1459 -1.1566 42508TIP3 H284099 2.688 2.784 12.945 -0.0282 -0.0938 -1.3153 42509TIP3 OH284100 6.203 9.564 3.253 0.2056 0.1880 0.1423 42509TIP3 H184101 6.124 9.611 3.226 -0.9484 -1.4140 0.5467 42509TIP3 H284102 6.265 9.579 3.182 -0.9421 0.3750 -0.8691 42510TIP3 OH284103 9.027 7.492 0.899 -0.1631 0.4227 0.0571 42510TIP3 H184104 9.075 7.427 0.849 -0.5300 0.4441 -0.3297 42510TIP3 H284105 8.994 7.445 0.976 -2.1749 -0.3994 -1.2283 42511TIP3 OH284106 5.258 1.253 4.785 0.1172 1.0300 -0.3649 42511TIP3 H184107 5.207 1.270 4.864 -0.6944 -1.0619 -0.3599 42511TIP3 H284108 5.279 1.339 4.750 -0.3297 1.9956 1.5998 42512TIP3 OH284109 5.652 10.955 12.050 0.5928 -0.0700 -0.1664 42512TIP3 H184110 5.720 10.944 11.983 -0.8170 0.0241 -1.6683 42512TIP3 H284111 5.594 11.022 12.015 0.1141 0.4028 1.4381 42513TIP3 OH284112 0.252 3.767 2.736 -0.9548 -0.0425 -0.3045 42513TIP3 H184113 0.218 3.741 2.822 -0.1346 0.1507 0.0926 42513TIP3 H284114 0.209 3.708 2.674 1.8620 -3.4707 0.6923 42514TIP3 OH284115 3.483 3.141 13.465 0.3212 0.2562 -0.5773 42514TIP3 H184116 3.565 3.123 13.511 0.4928 0.0605 -0.9566 42514TIP3 H284117 3.510 3.192 13.389 -0.0581 1.3459 -0.0086 42515TIP3 OH284118 4.097 4.790 4.846 0.2653 -0.3341 0.5604 42515TIP3 H184119 4.035 4.778 4.918 -2.2541 0.4471 -1.3197 42515TIP3 H284120 4.082 4.715 4.789 0.1186 0.5196 -0.5498 42516TIP3 OH284121 9.221 11.377 12.587 -0.1403 -0.0583 -0.0062 42516TIP3 H184122 9.153 11.374 12.519 -0.2033 0.2308 0.0426 42516TIP3 H284123 9.226 11.470 12.611 -1.1045 -0.3259 1.3710 42517TIP3 OH284124 11.244 4.280 13.269 -0.2469 -0.1304 0.7156 42517TIP3 H184125 11.156 4.247 13.290 -0.1638 -0.5709 0.3939 42517TIP3 H284126 11.252 4.361 13.319 -0.8082 -0.1279 0.8052 42518TIP3 OH284127 4.730 10.230 0.458 -0.1412 -0.5482 -0.0530 42518TIP3 H184128 4.704 10.154 0.511 0.0505 -0.4245 0.2247 42518TIP3 H284129 4.776 10.287 0.520 -1.5209 0.4667 0.0792 42519TIP3 OH284130 1.864 3.489 3.277 -0.0747 -0.4013 0.0767 42519TIP3 H184131 1.911 3.429 3.335 2.3830 2.6350 1.5806 42519TIP3 H284132 1.881 3.456 3.189 2.5402 -1.0945 0.7528 42520TIP3 OH284133 4.117 8.707 1.177 0.3446 0.1766 -0.0690 42520TIP3 H184134 4.201 8.692 1.220 0.0919 0.1822 0.4322 42520TIP3 H284135 4.140 8.726 1.086 0.7131 -2.8095 -0.6912 42521TIP3 OH284136 4.863 6.105 3.844 -0.3083 -0.6204 -0.3031 42521TIP3 H184137 4.822 6.167 3.785 -0.1871 -0.0958 0.1546 42521TIP3 H284138 4.830 6.020 3.817 -0.9122 -0.2993 -0.5765 42522TIP3 OH284139 2.229 9.060 0.417 0.2127 -0.4097 -0.2312 42522TIP3 H184140 2.268 9.148 0.412 1.3741 -0.8138 1.0816 42522TIP3 H284141 2.136 9.076 0.435 0.5129 0.5613 0.5638 42523TIP3 OH284142 7.279 10.304 11.946 -0.0437 0.5075 -0.0855 42523TIP3 H184143 7.301 10.281 12.036 -0.6891 1.0919 0.2290 42523TIP3 H284144 7.314 10.231 11.894 0.0654 0.0122 0.6579 42524TIP3 OH284145 11.299 4.324 12.991 0.0388 0.6699 -0.2452 42524TIP3 H184146 11.379 4.281 13.024 -0.1709 0.7038 0.3273 42524TIP3 H284147 11.231 4.296 13.052 -0.3281 0.8930 -0.5507 42525TIP3 OH284148 2.238 8.709 3.470 -0.6153 0.6999 0.2178 42525TIP3 H184149 2.176 8.719 3.397 0.5418 0.8766 -0.7677 42525TIP3 H284150 2.285 8.792 3.473 -1.8220 1.3784 2.3300 42526TIP3 OH284151 8.313 9.279 0.259 0.1187 -0.0029 0.2047 42526TIP3 H184152 8.233 9.329 0.243 0.5507 0.3647 -0.8293 42526TIP3 H284153 8.306 9.202 0.202 -0.5598 -1.2078 1.8092 42527TIP3 OH284154 5.795 10.813 2.762 -0.3171 0.1916 -0.7004 42527TIP3 H184155 5.864 10.793 2.699 -0.0178 -1.0024 -0.0071 42527TIP3 H284156 5.729 10.859 2.710 0.7722 0.9466 -1.4660 42528TIP3 OH284157 9.555 2.169 3.489 -0.1655 0.3524 -0.8657 42528TIP3 H184158 9.638 2.202 3.454 0.1798 -1.5038 -1.9059 42528TIP3 H284159 9.525 2.105 3.425 0.5432 -3.3480 2.1301 42529TIP3 OH284160 5.898 5.668 1.263 0.0305 -0.3728 0.0926 42529TIP3 H184161 5.986 5.644 1.236 0.9256 1.1496 1.4863 42529TIP3 H284162 5.898 5.659 1.358 -0.6783 1.4929 0.3239 42530TIP3 OH284163 4.629 8.542 2.823 0.2791 0.4445 0.1495 42530TIP3 H184164 4.693 8.613 2.835 1.3500 -0.2130 -1.3255 42530TIP3 H284165 4.662 8.493 2.747 0.1296 -2.2150 1.6912 42531TIP3 OH284166 3.690 2.488 9.190 0.4736 0.3307 -1.0117 42531TIP3 H184167 3.626 2.512 9.258 1.9504 0.1653 0.5163 42531TIP3 H284168 3.639 2.440 9.125 -1.1567 1.1875 -0.4266 42532TIP3 OH284169 0.362 1.792 13.482 0.0826 -0.5342 0.1817 42532TIP3 H184170 0.290 1.761 13.427 -0.4661 -0.3623 0.8038 42532TIP3 H284171 0.377 1.721 13.545 -2.6705 1.2476 3.0723 42533TIP3 OH284172 9.930 1.224 4.481 -0.2815 -0.7139 -0.2168 42533TIP3 H184173 9.860 1.274 4.524 -0.3856 -1.3037 0.3128 42533TIP3 H284174 9.999 1.218 4.547 0.0033 -0.7049 -0.5115 42534TIP3 OH284175 8.022 9.758 3.694 0.3094 -0.1793 -0.2474 42534TIP3 H184176 8.109 9.737 3.659 -0.9117 -0.9211 -3.1327 42534TIP3 H284177 7.984 9.818 3.630 -2.2373 -1.9147 -0.5419 42535TIP3 OH284178 6.020 10.920 2.907 -0.4323 0.2660 -0.1426 42535TIP3 H184179 6.025 10.826 2.889 0.4317 0.2341 0.2381 42535TIP3 H284180 6.105 10.942 2.945 0.1002 1.5890 -1.9753 42536TIP3 OH284181 3.271 8.999 2.963 0.0365 -0.1309 -0.1931 42536TIP3 H184182 3.189 8.965 2.998 0.8595 -0.8761 1.0777 42536TIP3 H284183 3.253 9.015 2.870 -1.3324 -0.9309 -0.0831 42537TIP3 OH284184 7.939 2.259 3.859 -0.4594 0.2727 0.1004 42537TIP3 H184185 7.901 2.334 3.905 -0.8183 0.6792 -0.8328 42537TIP3 H284186 8.030 2.257 3.887 0.2347 2.5193 -1.5989 42538TIP3 OH284187 3.430 0.446 1.053 0.9503 0.3182 -0.5693 42538TIP3 H184188 3.443 0.540 1.038 -1.1992 0.9280 0.9468 42538TIP3 H284189 3.478 0.404 0.981 1.6083 2.5649 -1.5558 42539TIP3 OH284190 0.377 10.038 10.175 -0.4535 -0.4794 0.0740 42539TIP3 H184191 0.371 10.035 10.270 -0.4597 -0.0684 0.0891 42539TIP3 H284192 0.420 10.121 10.157 0.5438 -1.0410 -0.2329 42540TIP3 OH284193 5.150 11.353 10.293 0.2177 -0.5143 0.4833 42540TIP3 H184194 5.230 11.322 10.336 1.5725 0.4403 -1.2170 42540TIP3 H284195 5.122 11.280 10.239 0.6028 -0.4811 0.2308 42541TIP3 OH284196 5.088 7.253 1.898 -0.7232 0.2954 0.2650 42541TIP3 H184197 5.094 7.348 1.905 -1.6952 0.2938 1.5044 42541TIP3 H284198 5.157 7.229 1.836 1.2379 1.5692 1.8190 42542TIP3 OH284199 2.682 10.907 11.564 -0.0665 -0.2892 -0.3705 42542TIP3 H184200 2.697 10.989 11.612 -0.5531 -0.0929 -0.5514 42542TIP3 H284201 2.669 10.842 11.632 -0.9124 0.0183 -0.2285 42543TIP3 OH284202 6.039 1.042 3.381 0.7687 -0.2521 -0.1882 42543TIP3 H184203 6.095 1.026 3.456 0.8626 0.3144 -0.1325 42543TIP3 H284204 5.962 0.988 3.397 0.8556 -0.2556 0.2358 42544TIP3 OH284205 7.506 11.102 3.621 -0.5501 0.1121 0.7241 42544TIP3 H184206 7.441 11.049 3.666 -0.8881 -0.3047 -0.2354 42544TIP3 H284207 7.578 11.041 3.601 -1.1673 -0.1507 -0.8511 42545TIP3 OH284208 6.310 1.591 1.630 0.4494 -0.2158 0.2172 42545TIP3 H184209 6.220 1.582 1.601 1.1154 1.1893 -2.6319 42545TIP3 H284210 6.320 1.684 1.650 1.4272 -0.2519 -0.0608 42546TIP3 OH284211 1.363 5.072 4.463 -0.9081 0.6402 -0.1828 42546TIP3 H184212 1.397 4.984 4.446 -3.2744 -0.7478 1.5527 42546TIP3 H284213 1.406 5.099 4.544 2.1923 2.5749 -2.2819 42547TIP3 OH284214 1.777 4.573 0.564 -0.4762 -0.1824 -0.2223 42547TIP3 H184215 1.702 4.624 0.593 -1.1267 -0.6908 -1.0008 42547TIP3 H284216 1.843 4.639 0.541 -1.1148 0.2976 -0.7054 42548TIP3 OH284217 6.339 6.815 2.868 -0.2430 -0.2442 0.5576 42548TIP3 H184218 6.429 6.846 2.878 -0.8358 1.7514 0.0805 42548TIP3 H284219 6.348 6.724 2.839 1.6317 0.1983 -0.3819 42549TIP3 OH284220 10.747 3.951 12.194 0.1329 -0.3989 -0.5615 42549TIP3 H184221 10.679 3.929 12.131 0.6608 -1.6630 -0.7175 42549TIP3 H284222 10.706 3.937 12.279 -0.7777 1.8999 -0.5480 42550TIP3 OH284223 4.528 10.881 2.611 -0.2437 0.0981 0.2878 42550TIP3 H184224 4.623 10.878 2.596 0.0541 1.6119 1.6653 42550TIP3 H284225 4.493 10.927 2.535 -0.0199 -1.2172 -0.6561 42551TIP3 OH284226 5.326 8.859 12.404 0.3436 -0.4503 -0.7450 42551TIP3 H184227 5.253 8.798 12.406 0.8915 -1.1140 -0.7375 42551TIP3 H284228 5.376 8.835 12.326 -0.0696 0.7448 -1.4064 42552TIP3 OH284229 3.172 6.806 2.587 0.6194 0.0718 0.5671 42552TIP3 H184230 3.231 6.827 2.514 -0.9334 0.4865 -0.6012 42552TIP3 H284231 3.225 6.750 2.644 1.3880 -1.7020 -1.7146 42553TIP3 OH284232 1.361 3.857 1.828 -0.1683 0.4221 0.8503 42553TIP3 H184233 1.425 3.789 1.804 1.3562 1.5134 1.6491 42553TIP3 H284234 1.283 3.836 1.777 0.7290 -1.1245 0.0432 42554TIP3 OH284235 3.550 3.568 2.043 -0.0977 -0.3096 -0.2932 42554TIP3 H184236 3.500 3.647 2.025 -1.5770 -0.8588 1.1647 42554TIP3 H284237 3.496 3.497 2.010 -0.3579 -0.9154 1.3541 42555TIP3 OH284238 3.383 1.339 2.198 -0.5050 0.3713 0.2702 42555TIP3 H184239 3.289 1.322 2.207 -0.2312 -1.1793 0.5783 42555TIP3 H284240 3.414 1.350 2.288 -0.0339 -1.5123 0.3903 42556TIP3 OH284241 2.450 2.998 4.043 -0.2636 -0.2584 0.4045 42556TIP3 H184242 2.371 2.958 4.080 -0.9141 0.0228 -0.6265 42556TIP3 H284243 2.487 2.930 3.986 0.1583 -0.3378 0.7723 42557TIP3 OH284244 6.007 6.116 2.118 -0.5688 -0.4764 -1.2353 42557TIP3 H184245 5.964 6.033 2.137 0.1337 -0.7969 -0.9905 42557TIP3 H284246 5.945 6.164 2.063 -1.0279 -1.1130 -1.2813 42558TIP3 OH284247 5.975 4.676 0.780 -0.4408 -0.6087 0.2324 42558TIP3 H184248 6.002 4.584 0.781 -0.9340 -0.7606 0.1132 42558TIP3 H284249 6.043 4.720 0.729 0.3677 -0.7186 1.1958 42559TIP3 OH284250 4.878 0.573 2.883 0.2349 0.3804 -0.0425 42559TIP3 H184251 4.895 0.657 2.841 -1.1745 1.1626 0.8583 42559TIP3 H284252 4.851 0.516 2.812 -1.8488 1.6012 -0.3094 42560TIP3 OH284253 8.970 9.701 0.620 0.0887 -0.3779 0.2256 42560TIP3 H184254 8.929 9.675 0.702 0.9182 0.9099 1.0984 42560TIP3 H284255 9.061 9.671 0.627 0.4993 0.8181 0.3533 42561TIP3 OH284256 2.880 6.394 2.950 0.7287 0.2958 0.3171 42561TIP3 H184257 2.923 6.328 3.004 1.0751 1.8525 2.0489 42561TIP3 H284258 2.932 6.397 2.869 1.8732 -0.1888 1.0140 42562TIP3 OH284259 0.368 0.086 4.295 -0.1823 0.3627 -0.7920 42562TIP3 H184260 0.361 0.150 4.224 0.4079 -0.1328 -1.3096 42562TIP3 H284261 0.330 0.006 4.259 0.3556 0.0352 -0.6509 42563TIP3 OH284262 5.370 7.869 11.995 0.0885 0.0447 0.1219 42563TIP3 H184263 5.288 7.919 11.996 0.6559 1.0012 0.1770 42563TIP3 H284264 5.436 7.932 11.967 0.6778 -0.9330 -0.7826 42564TIP3 OH284265 6.435 7.847 4.985 0.2080 0.7492 0.1434 42564TIP3 H184266 6.378 7.919 4.956 2.0862 2.0814 -0.4882 42564TIP3 H284267 6.412 7.774 4.928 -1.2800 1.0638 0.3187 42565TIP3 OH284268 7.553 9.428 4.305 -0.4242 -0.1957 0.0226 42565TIP3 H184269 7.611 9.464 4.237 0.2046 -0.7029 0.2786 42565TIP3 H284270 7.495 9.501 4.327 0.8076 0.6736 0.5016 42566TIP3 OH284271 2.921 6.915 11.897 0.0224 0.1483 0.3503 42566TIP3 H184272 2.946 6.932 11.988 1.4089 -0.8944 0.2074 42566TIP3 H284273 2.996 6.868 11.860 0.4349 2.4460 -1.9852 42567TIP3 OH284274 3.158 5.291 2.909 -0.8329 -0.6331 -0.5324 42567TIP3 H184275 3.247 5.258 2.893 0.2357 0.5480 2.2327 42567TIP3 H284276 3.151 5.369 2.855 0.1551 -0.2921 -0.1905 42568TIP3 OH284277 5.145 7.410 5.226 0.5206 0.1359 0.2558 42568TIP3 H184278 5.148 7.502 5.200 1.1237 0.6407 1.9840 42568TIP3 H284279 5.226 7.397 5.277 -0.8438 -0.5952 2.3616 42569TIP3 OH284280 2.598 5.559 4.377 0.9138 0.9507 0.6633 42569TIP3 H184281 2.610 5.654 4.373 -1.7714 1.3261 -2.3419 42569TIP3 H284282 2.654 5.525 4.307 0.6087 0.5016 0.6337 42570TIP3 OH284283 8.943 1.752 3.222 -0.4362 0.2251 -0.5629 42570TIP3 H184284 8.996 1.774 3.145 -0.1572 0.3237 -0.3446 42570TIP3 H284285 8.889 1.829 3.236 -0.1472 0.3964 -0.3769 42571TIP3 OH284286 8.887 6.160 1.188 0.0996 -0.5933 0.0344 42571TIP3 H184287 8.907 6.245 1.148 1.0943 0.1295 1.9466 42571TIP3 H284288 8.806 6.132 1.145 -1.4633 2.3318 0.7628 42572TIP3 OH284289 7.814 9.496 2.154 -0.1338 0.1895 -0.0171 42572TIP3 H184290 7.869 9.546 2.214 -0.6828 -1.4078 1.9240 42572TIP3 H284291 7.877 9.444 2.103 0.2905 0.5432 0.1370 42573TIP3 OH284292 2.086 10.784 12.461 0.1126 0.1029 0.1124 42573TIP3 H184293 2.053 10.718 12.523 0.2006 0.2396 0.3056 42573TIP3 H284294 2.090 10.864 12.512 1.0067 0.0346 0.1693 42574TIP3 OH284295 5.987 0.302 0.462 -0.6182 0.0991 -0.3831 42574TIP3 H184296 6.011 0.219 0.503 -0.0338 0.1295 -0.6490 42574TIP3 H284297 6.040 0.306 0.382 0.0189 1.1104 0.0599 42575TIP3 OH284298 5.041 1.128 12.941 -0.4979 0.0268 0.1887 42575TIP3 H184299 5.061 1.045 12.984 -0.0778 0.6059 1.1307 42575TIP3 H284300 4.949 1.145 12.963 0.4640 1.7569 3.4132 42576TIP3 OH284301 3.158 1.554 3.947 0.1941 -0.2727 0.3023 42576TIP3 H184302 3.183 1.646 3.956 0.0796 -0.2307 0.1864 42576TIP3 H284303 3.125 1.547 3.858 -1.2454 -0.0824 0.7882 42577TIP3 OH284304 7.152 8.246 3.227 -0.1840 -0.8982 -0.1516 42577TIP3 H184305 7.090 8.317 3.212 -0.6650 -1.4596 -0.8315 42577TIP3 H284306 7.228 8.268 3.173 -0.0729 -0.5968 0.1165 42578TIP3 OH284307 6.701 6.117 3.024 0.1172 -0.4153 -0.8232 42578TIP3 H184308 6.721 6.196 3.074 1.3035 -0.0297 -1.8637 42578TIP3 H284309 6.711 6.046 3.087 1.2625 0.0912 -0.4104 42579TIP3 OH284310 3.662 11.111 4.683 0.5419 0.5802 -0.3258 42579TIP3 H184311 3.745 11.105 4.730 0.3625 -2.4004 -0.2007 42579TIP3 H284312 3.683 11.085 4.593 0.0555 1.8097 -0.8300 42580TIP3 OH284313 8.291 10.210 13.452 0.1614 -0.3179 -0.1017 42580TIP3 H184314 8.354 10.268 13.495 -0.4609 0.1796 0.1566 42580TIP3 H284315 8.220 10.201 13.515 -0.2261 -0.5243 -0.5609 42581TIP3 OH284316 11.626 6.923 0.605 -0.2452 -0.9200 0.5336 42581TIP3 H184317 11.540 6.963 0.594 -0.3542 -1.3399 -0.2243 42581TIP3 H284318 11.649 6.892 0.518 0.4354 -1.2947 0.8391 42582TIP3 OH284319 7.139 0.499 11.640 -0.3307 0.3300 -0.1444 42582TIP3 H184320 7.218 0.502 11.695 -1.1525 -0.5448 1.1477 42582TIP3 H284321 7.171 0.518 11.552 1.1078 1.3755 0.5461 42583TIP3 OH284322 6.887 0.620 2.046 0.3010 0.2276 0.4375 42583TIP3 H184323 6.829 0.664 2.108 -0.6852 -0.9164 0.3548 42583TIP3 H284324 6.975 0.644 2.074 -0.1967 1.8711 0.6566 42584TIP3 OH284325 10.090 8.278 9.873 0.5882 0.0650 -0.0640 42584TIP3 H184326 10.070 8.349 9.812 2.0111 -0.2151 -0.8904 42584TIP3 H284327 10.161 8.312 9.927 1.6381 -0.8892 -0.8057 42585TIP3 OH284328 3.325 0.841 1.564 0.0623 -0.2434 0.2531 42585TIP3 H184329 3.417 0.843 1.536 1.1951 1.7078 3.5964 42585TIP3 H284330 3.329 0.832 1.659 -3.0481 3.4541 0.9552 42586TIP3 OH284331 7.812 0.393 3.355 0.1796 -0.5347 -0.0123 42586TIP3 H184332 7.738 0.431 3.309 0.0946 1.1038 1.3528 42586TIP3 H284333 7.889 0.431 3.313 0.1518 -0.2209 0.2180 42587TIP3 OH284334 3.950 9.845 0.992 0.3824 0.0827 -0.1104 42587TIP3 H184335 3.948 9.844 0.896 2.2145 -0.9279 -0.1942 42587TIP3 H284336 4.001 9.923 1.014 -2.4698 1.9837 0.2196 42588TIP3 OH284337 8.575 0.526 4.591 -0.3264 -0.9482 -0.3281 42588TIP3 H184338 8.484 0.513 4.615 -1.0750 1.9388 -1.2189 42588TIP3 H284339 8.579 0.616 4.559 3.1333 -0.4250 1.0995 42589TIP3 OH284340 7.195 2.384 10.403 0.7700 0.0575 0.1869 42589TIP3 H184341 7.144 2.422 10.475 0.3999 -1.3340 0.6941 42589TIP3 H284342 7.135 2.322 10.361 1.2028 0.3612 -0.9007 42590TIP3 OH284343 1.957 6.298 12.813 0.5126 -0.3978 -0.1824 42590TIP3 H184344 1.958 6.266 12.722 1.5297 -0.0891 -0.2964 42590TIP3 H284345 2.041 6.343 12.823 -0.0548 0.5144 0.5906 42591TIP3 OH284346 2.045 9.313 11.404 -0.2842 -0.8277 -0.1155 42591TIP3 H184347 2.045 9.355 11.318 2.2108 0.1242 0.2822 42591TIP3 H284348 2.109 9.242 11.397 0.2377 -0.4980 1.0412 42592TIP3 OH284349 4.682 5.665 2.501 0.2759 -1.0721 0.4036 42592TIP3 H184350 4.722 5.593 2.452 -0.7681 -0.4958 -1.3373 42592TIP3 H284351 4.700 5.643 2.593 -0.1630 -3.6554 -0.0491 42593TIP3 OH284352 2.647 9.863 11.654 -0.4274 0.3617 -0.1756 42593TIP3 H184353 2.617 9.895 11.739 1.8451 -0.4338 1.0082 42593TIP3 H284354 2.599 9.781 11.641 -0.2293 0.0898 0.7326 42594TIP3 OH284355 4.405 0.159 11.689 0.5018 -0.2103 -0.1955 42594TIP3 H184356 4.374 0.069 11.695 -1.2863 0.1997 -2.0882 42594TIP3 H284357 4.437 0.168 11.600 -2.1387 1.7409 -1.0977 42595TIP3 OH284358 6.539 0.801 3.394 -0.3065 0.4104 -0.3242 42595TIP3 H184359 6.551 0.885 3.350 2.2135 -1.5499 -3.8644 42595TIP3 H284360 6.467 0.759 3.346 0.3737 -0.5681 -0.5046 42596TIP3 OH284361 2.149 7.654 10.769 -0.0828 0.1155 -0.1867 42596TIP3 H184362 2.168 7.589 10.836 -2.2506 1.7460 2.1961 42596TIP3 H284363 2.065 7.625 10.731 0.4671 -0.0805 -1.2962 42597TIP3 OH284364 8.539 6.702 11.599 0.2371 0.1023 -0.6429 42597TIP3 H184365 8.474 6.730 11.535 0.3763 -0.9742 -1.2809 42597TIP3 H284366 8.623 6.713 11.554 0.4717 0.9415 -0.0290 42598TIP3 OH284367 9.679 6.252 10.849 0.1089 -0.1128 -0.2837 42598TIP3 H184368 9.630 6.317 10.799 0.2411 -0.0362 -0.3164 42598TIP3 H284369 9.665 6.276 10.940 1.8629 1.2672 -0.3116 42599TIP3 OH284370 4.286 0.808 10.884 -0.1691 0.3139 -0.3232 42599TIP3 H184371 4.257 0.748 10.953 -0.5974 -0.4762 -1.1579 42599TIP3 H284372 4.326 0.751 10.819 0.0262 1.0201 -0.8327 42600TIP3 OH284373 2.028 9.517 4.497 0.6393 -0.4474 0.1752 42600TIP3 H184374 2.070 9.537 4.414 2.2769 0.4580 1.1644 42600TIP3 H284375 1.966 9.588 4.511 2.8380 1.3592 1.2989 42601TIP3 OH284376 10.259 1.789 12.563 -0.0013 0.0838 0.5517 42601TIP3 H184377 10.280 1.696 12.552 2.0401 0.4448 0.9473 42601TIP3 H284378 10.285 1.808 12.654 0.3528 1.1950 0.2362 42602TIP3 OH284379 9.589 7.505 4.042 -0.1749 -0.4319 0.7418 42602TIP3 H184380 9.627 7.436 3.989 -1.4301 -0.3859 -0.2706 42602TIP3 H284381 9.532 7.459 4.104 -0.4756 -0.3545 0.5253 42603TIP3 OH284382 10.105 6.329 9.363 0.3271 0.3655 0.6615 42603TIP3 H184383 10.125 6.316 9.271 -2.5212 1.3107 -0.1649 42603TIP3 H284384 10.042 6.261 9.384 1.8636 -0.6334 2.3185 42604TIP3 OH284385 8.338 4.629 12.993 -0.8736 0.4866 -0.1789 42604TIP3 H184386 8.412 4.593 12.945 -1.2263 -0.3596 -0.1209 42604TIP3 H284387 8.286 4.675 12.927 -1.0280 -0.1326 -0.5043 42605TIP3 OH284388 4.577 8.833 1.517 0.1975 0.4656 0.1804 42605TIP3 H184389 4.665 8.810 1.485 0.7102 -0.9221 2.3752 42605TIP3 H284390 4.590 8.863 1.606 -1.5445 0.4887 0.4698 42606TIP3 OH284391 2.099 10.349 0.789 -0.2580 0.2367 0.2599 42606TIP3 H184392 2.121 10.406 0.862 -0.4193 0.2447 0.3038 42606TIP3 H284393 2.059 10.407 0.724 0.4877 0.3454 -0.1142 42607TIP3 OH284394 8.673 0.763 3.508 -0.2507 0.1394 0.1632 42607TIP3 H184395 8.638 0.799 3.589 0.3580 -2.1843 1.5622 42607TIP3 H284396 8.626 0.810 3.439 -1.5762 1.4489 1.8463 42608TIP3 OH284397 10.953 1.200 0.474 0.3420 -0.0876 0.1669 42608TIP3 H184398 11.043 1.195 0.509 1.5230 0.8277 -2.4594 42608TIP3 H284399 10.939 1.114 0.434 -0.9591 -1.0885 2.5691 42609TIP3 OH284400 2.758 11.503 2.298 0.6981 -0.5726 0.0465 42609TIP3 H184401 2.691 11.435 2.291 -0.2416 0.3031 0.2077 42609TIP3 H284402 2.749 11.536 2.388 0.4535 0.4362 -0.3384 42610TIP3 OH284403 5.013 8.786 3.826 -0.1277 -0.3810 -0.6714 42610TIP3 H184404 5.102 8.806 3.856 -0.3662 0.4520 -0.5080 42610TIP3 H284405 5.004 8.835 3.745 -0.5564 -0.2082 -0.5202 42611TIP3 OH284406 6.603 3.176 3.553 -0.1226 -0.1368 -0.2232 42611TIP3 H184407 6.602 3.088 3.515 1.4168 0.2387 -1.2430 42611TIP3 H284408 6.557 3.230 3.489 -0.0704 -0.0045 -0.1491 42612TIP3 OH284409 2.768 8.202 5.390 -0.3418 0.1815 -0.3846 42612TIP3 H184410 2.688 8.182 5.439 0.5744 -1.5295 0.5259 42612TIP3 H284411 2.810 8.272 5.440 -1.0510 0.8029 -0.6417 42613TIP3 OH284412 4.502 6.438 0.336 -0.5532 0.0175 -0.5309 42613TIP3 H184413 4.520 6.348 0.307 0.1582 0.1588 -0.5372 42613TIP3 H284414 4.587 6.482 0.332 -0.3014 -0.0768 2.2586 42614TIP3 OH284415 2.656 10.440 12.651 0.1263 -0.2528 0.0857 42614TIP3 H184416 2.578 10.450 12.706 -1.5210 1.0229 -2.3377 42614TIP3 H284417 2.627 10.384 12.579 0.9149 1.5921 -1.7420 42615TIP3 OH284418 5.096 10.976 4.001 -0.4012 -0.2295 0.3216 42615TIP3 H184419 5.118 10.898 3.951 -0.8901 -1.4296 1.8925 42615TIP3 H284420 5.133 10.961 4.088 -0.9478 1.0652 0.8131 42616TIP3 OH284421 9.231 7.537 13.195 -0.6570 -0.2178 -0.7855 42616TIP3 H184422 9.170 7.611 13.195 0.7257 0.9700 -0.6428 42616TIP3 H284423 9.315 7.575 13.220 0.5938 -1.4076 -2.8512 42617TIP3 OH284424 5.200 9.017 5.493 -0.1918 -0.1497 -0.2460 42617TIP3 H184425 5.198 9.031 5.398 0.1324 -0.0981 -0.2491 42617TIP3 H284426 5.294 9.015 5.514 -0.2515 -0.9924 -0.0486 42618TIP3 OH284427 3.030 4.528 2.165 0.2672 -0.2343 -0.1231 42618TIP3 H184428 2.947 4.491 2.133 -0.7557 1.1694 0.8264 42618TIP3 H284429 3.071 4.563 2.086 0.9201 -2.6085 -0.9360 42619TIP3 OH284430 3.666 2.518 9.978 -0.4002 -0.3966 0.1106 42619TIP3 H184431 3.639 2.427 9.967 -1.1985 -0.2390 0.6450 42619TIP3 H284432 3.584 2.566 9.987 0.0527 0.1386 1.6021 42620TIP3 OH284433 11.418 6.692 12.415 0.0389 -0.0245 -0.0563 42620TIP3 H184434 11.374 6.744 12.348 0.2644 -0.3559 -0.4685 42620TIP3 H284435 11.489 6.648 12.368 -0.5268 -1.1894 0.1640 42621TIP3 OH284436 2.301 1.147 1.636 -0.0379 -0.7162 -0.0196 42621TIP3 H184437 2.311 1.145 1.731 -0.0438 1.6483 0.0801 42621TIP3 H284438 2.390 1.164 1.603 -0.0044 -1.6973 -0.4674 42622TIP3 OH284439 4.061 0.158 4.641 0.4720 0.0702 0.4408 42622TIP3 H184440 4.048 0.085 4.701 1.8500 -0.2016 0.4452 42622TIP3 H284441 4.067 0.235 4.698 -0.5981 0.1582 0.4611 42623TIP3 OH284442 5.776 11.014 3.019 0.3423 -0.3696 -0.4681 42623TIP3 H184443 5.758 11.100 2.981 -2.1717 -1.3251 -1.6965 42623TIP3 H284444 5.847 10.979 2.966 1.3496 0.8899 -0.0009 42624TIP3 OH284445 0.436 4.105 4.834 0.2016 -0.1970 -0.1172 42624TIP3 H184446 0.403 4.121 4.922 1.1892 0.5574 0.1234 42624TIP3 H284447 0.393 4.171 4.780 0.1986 -0.1570 -0.0662 42625TIP3 OH284448 1.235 8.078 2.978 -0.6580 -0.1618 0.0610 42625TIP3 H184449 1.187 8.032 3.047 -0.5106 1.3744 1.2484 42625TIP3 H284450 1.228 8.171 3.002 0.4777 0.3073 -1.3046 42626TIP3 OH284451 7.287 7.636 11.723 0.1459 -0.3466 -0.0592 42626TIP3 H184452 7.346 7.648 11.798 1.2943 -1.8443 -0.6654 42626TIP3 H284453 7.199 7.643 11.760 0.6879 0.4874 1.1376 42627TIP3 OH284454 3.308 5.296 11.321 0.1153 -0.6004 0.5202 42627TIP3 H184455 3.277 5.381 11.290 0.3105 -0.0729 1.7299 42627TIP3 H284456 3.279 5.234 11.254 -1.2734 0.2285 0.3199 42628TIP3 OH284457 8.675 5.594 0.109 0.1665 -0.3533 0.5150 42628TIP3 H184458 8.727 5.657 0.158 0.7162 -1.0114 0.8018 42628TIP3 H284459 8.615 5.647 0.057 -0.1702 0.3699 1.6020 42629TIP3 OH284460 10.684 6.532 2.229 -0.8021 -0.1769 -0.6914 42629TIP3 H184461 10.777 6.524 2.208 -0.9637 -1.4167 -0.9984 42629TIP3 H284462 10.651 6.598 2.167 0.1991 1.5640 0.5731 42630TIP3 OH284463 8.927 9.725 0.901 0.3117 0.1537 -0.1066 42630TIP3 H184464 8.989 9.762 0.965 1.1171 -1.3911 0.0573 42630TIP3 H284465 8.876 9.800 0.871 1.0212 1.1795 1.1400 42631TIP3 OH284466 7.155 8.761 0.679 -0.6039 0.5415 -0.0067 42631TIP3 H184467 7.208 8.681 0.677 -0.3691 0.6678 0.9366 42631TIP3 H284468 7.202 8.823 0.623 0.0143 0.5073 0.4692 42632TIP3 OH284469 5.134 0.271 4.111 0.4454 -0.2868 -0.3463 42632TIP3 H184470 5.085 0.353 4.122 -0.9717 -1.4170 2.9177 42632TIP3 H284471 5.066 0.204 4.103 1.2742 -1.8441 3.6771 42633TIP3 OH284472 7.054 7.250 0.406 0.1725 0.0867 -0.1175 42633TIP3 H184473 6.978 7.297 0.440 -0.4947 0.0823 -1.5524 42633TIP3 H284474 7.021 7.164 0.383 -0.1140 0.9575 -3.3943 42634TIP3 OH284475 5.136 6.984 8.794 -0.3567 -0.1153 0.5322 42634TIP3 H184476 5.230 6.971 8.805 0.1399 2.8564 0.6187 42634TIP3 H284477 5.116 6.946 8.709 1.0962 0.0153 0.1109 42635TIP3 OH284478 8.674 9.945 3.246 0.4216 0.4435 0.0199 42635TIP3 H184479 8.737 9.873 3.241 -1.0548 -1.0065 1.2526 42635TIP3 H284480 8.621 9.936 3.167 0.5352 0.4737 -0.0604 42636TIP3 OH284481 2.125 3.171 2.814 -0.2911 -0.1255 0.2855 42636TIP3 H184482 2.050 3.224 2.786 1.7309 1.8609 -1.8046 42636TIP3 H284483 2.108 3.085 2.776 -0.4705 0.9468 -2.3157 42637TIP3 OH284484 0.775 7.070 2.711 -0.3919 0.4478 0.5626 42637TIP3 H184485 0.761 7.030 2.797 -0.7760 -0.5318 0.0558 42637TIP3 H284486 0.700 7.129 2.700 -0.6224 0.1738 0.6672 42638TIP3 OH284487 1.788 8.408 11.979 -0.2429 0.1220 -0.5109 42638TIP3 H184488 1.830 8.458 11.909 -1.8343 1.1927 -0.7306 42638TIP3 H284489 1.812 8.454 12.059 -0.4129 0.3167 -0.5714 42639TIP3 OH284490 4.827 7.593 13.540 0.1246 -0.1124 -0.2777 42639TIP3 H184491 4.754 7.600 13.477 -1.3660 -1.8488 1.1421 42639TIP3 H284492 4.903 7.575 13.485 -1.2573 -2.3866 -1.6132 42640TIP3 OH284493 4.337 11.268 3.181 0.5977 0.1533 0.2321 42640TIP3 H184494 4.408 11.320 3.144 0.0631 0.4452 -0.4126 42640TIP3 H284495 4.267 11.331 3.199 0.6755 -0.0554 1.3289 42641TIP3 OH284496 10.743 5.259 1.473 -0.4004 -0.0266 0.1554 42641TIP3 H184497 10.839 5.268 1.472 -0.1116 -2.2903 -2.6512 42641TIP3 H284498 10.711 5.340 1.435 0.3089 0.9448 1.5272 42642TIP3 OH284499 7.800 3.362 0.396 -0.0932 0.2077 0.6408 42642TIP3 H184500 7.812 3.414 0.475 -1.2377 -0.7541 1.4706 42642TIP3 H284501 7.835 3.418 0.326 0.0557 1.4728 1.6821 42643TIP3 OH284502 6.190 0.691 2.783 0.0122 -0.5425 -0.1382 42643TIP3 H184503 6.268 0.647 2.817 -1.2202 -0.7961 2.6409 42643TIP3 H284504 6.150 0.625 2.725 0.3575 -1.5217 0.7008 42644TIP3 OH284505 6.978 7.074 1.197 -0.5238 -0.0207 0.0658 42644TIP3 H184506 7.049 7.015 1.172 0.2731 0.9464 -0.0107 42644TIP3 H284507 7.010 7.162 1.175 -2.0098 0.3931 -0.6004 42645TIP3 OH284508 5.547 3.912 2.922 0.1643 0.0650 -0.3541 42645TIP3 H184509 5.507 3.843 2.868 1.7384 -0.1803 -1.2719 42645TIP3 H284510 5.481 3.981 2.925 -0.5803 -0.5749 -1.3087 42646TIP3 OH284511 4.625 6.102 1.990 -0.1939 -0.1485 -0.5895 42646TIP3 H184512 4.671 6.117 2.073 -1.1032 -1.0178 0.1118 42646TIP3 H284513 4.637 6.008 1.973 -2.4514 -0.6334 0.1397 42647TIP3 OH284514 5.676 11.488 3.980 -0.1684 -0.3605 0.0431 42647TIP3 H184515 5.763 11.519 4.003 -0.2415 0.9410 -1.2561 42647TIP3 H284516 5.628 11.567 3.955 -1.4006 -1.1662 -0.2439 42648TIP3 OH284517 6.616 9.973 2.347 0.0359 0.0180 -1.3253 42648TIP3 H184518 6.553 9.902 2.357 -0.6695 0.8786 1.4194 42648TIP3 H284519 6.622 10.012 2.435 1.0670 2.7607 -2.4860 42649TIP3 OH284520 4.003 0.159 0.512 0.3185 -0.1819 0.3859 42649TIP3 H184521 4.046 0.226 0.458 0.5583 -1.3419 -0.9356 42649TIP3 H284522 3.911 0.187 0.517 0.4699 0.3808 0.0895 42650TIP3 OH284523 7.139 7.262 2.596 0.0677 -0.1550 -0.4194 42650TIP3 H184524 7.169 7.277 2.506 -0.4821 0.4178 -0.5164 42650TIP3 H284525 7.153 7.346 2.640 1.2312 -0.7155 0.2992 42651TIP3 OH284526 9.830 11.375 9.830 -0.1172 -0.0572 -0.0957 42651TIP3 H184527 9.905 11.430 9.809 -0.9503 0.4008 -2.0490 42651TIP3 H284528 9.771 11.384 9.755 -0.9371 -2.4979 0.1684 42652TIP3 OH284529 11.498 0.602 2.614 -0.4784 -0.1289 0.5900 42652TIP3 H184530 11.425 0.548 2.584 -1.0966 1.0048 -0.0027 42652TIP3 H284531 11.457 0.683 2.646 0.3801 -0.1747 1.8982 42653TIP3 OH284532 5.128 0.307 4.974 -0.1542 0.0498 0.1267 42653TIP3 H184533 5.109 0.241 5.041 0.3775 -0.5137 -0.2725 42653TIP3 H284534 5.052 0.304 4.915 -0.0655 -0.3113 0.0286 42654TIP3 OH284535 8.463 4.385 4.028 -0.3077 -0.1334 -0.4715 42654TIP3 H184536 8.435 4.470 4.062 -0.9338 -0.5345 0.0403 42654TIP3 H284537 8.549 4.371 4.067 -1.0656 -0.6489 1.1038 42655TIP3 OH284538 2.774 6.737 3.542 -0.6394 0.0634 -0.3945 42655TIP3 H184539 2.805 6.828 3.539 0.1305 -0.1343 0.9035 42655TIP3 H284540 2.679 6.744 3.532 -0.4138 0.8080 -2.7221 42656TIP3 OH284541 0.320 8.806 4.304 0.2959 0.7405 -0.4728 42656TIP3 H184542 0.345 8.733 4.361 -1.5773 -0.6225 -1.2909 42656TIP3 H284543 0.399 8.822 4.251 1.1426 0.1737 0.5641 42657TIP3 OH284544 6.276 0.789 12.955 0.0738 -0.1107 0.0157 42657TIP3 H184545 6.236 0.788 12.868 -2.1511 2.2774 0.8956 42657TIP3 H284546 6.370 0.785 12.938 -0.1712 2.3755 -2.6605 42658TIP3 OH284547 10.318 10.507 3.188 0.6533 -0.1668 0.1781 42658TIP3 H184548 10.413 10.495 3.188 0.7876 0.5428 -1.8100 42658TIP3 H284549 10.296 10.525 3.097 -1.2898 0.5296 0.7345 42659TIP3 OH284550 4.867 9.370 2.901 -0.2393 -0.2727 -0.8768 42659TIP3 H184551 4.901 9.416 2.824 -0.3340 0.0850 -0.7089 42659TIP3 H284552 4.886 9.278 2.884 1.2062 -0.0519 -0.5813 42660TIP3 OH284553 7.692 4.322 12.196 0.2820 -0.6234 -0.1705 42660TIP3 H184554 7.598 4.320 12.213 0.4040 0.3801 0.7220 42660TIP3 H284555 7.705 4.403 12.146 0.7676 -0.3563 0.3796 42661TIP3 OH284556 5.157 2.301 4.739 -0.3217 0.2379 -0.2628 42661TIP3 H184557 5.186 2.392 4.748 -0.8951 0.3754 0.2996 42661TIP3 H284558 5.140 2.273 4.829 3.5116 -1.6887 0.0603 42662TIP3 OH284559 2.195 6.046 2.283 0.2113 -0.5595 0.0312 42662TIP3 H184560 2.268 6.057 2.222 0.5760 0.2162 0.6010 42662TIP3 H284561 2.214 5.963 2.328 1.1835 0.0254 0.7485 42663TIP3 OH284562 3.494 7.985 13.499 -0.4431 -0.6675 0.1386 42663TIP3 H184563 3.499 7.976 13.594 0.8189 -0.1521 0.1371 42663TIP3 H284564 3.524 7.900 13.466 -1.1383 -0.9402 0.1917 42664TIP3 OH284565 3.017 0.922 1.895 1.1249 -0.1643 0.1235 42664TIP3 H184566 2.982 0.834 1.881 -0.4224 0.0768 1.9917 42664TIP3 H284567 3.110 0.908 1.912 1.3706 -1.1772 -1.7395 42665TIP3 OH284568 11.272 0.499 4.222 0.0438 0.0438 -0.0350 42665TIP3 H184569 11.277 0.502 4.317 0.3457 0.3761 -0.0617 42665TIP3 H284570 11.328 0.425 4.198 -0.1054 -0.0991 0.0460 42666TIP3 OH284571 9.362 4.811 2.940 0.3980 -0.0827 -0.2455 42666TIP3 H184572 9.453 4.783 2.957 0.4113 -1.0044 -1.6818 42666TIP3 H284573 9.369 4.905 2.927 1.5181 -0.3643 -2.2353 42667TIP3 OH284574 10.244 8.575 3.365 0.5932 -0.0240 0.3216 42667TIP3 H184575 10.318 8.517 3.382 1.4523 0.4743 -1.4112 42667TIP3 H284576 10.218 8.555 3.275 -2.3525 -1.1738 1.2835 42668TIP3 OH284577 4.585 8.061 2.232 -0.0507 0.1226 -0.2638 42668TIP3 H184578 4.523 8.027 2.296 -0.1585 1.8649 0.6240 42668TIP3 H284579 4.663 8.006 2.242 -1.4410 -2.2397 -1.5501 42669TIP3 OH284580 9.001 2.297 3.162 -0.5057 -0.4246 -0.2310 42669TIP3 H184581 9.035 2.233 3.099 -1.5333 -0.4450 -0.7921 42669TIP3 H284582 8.988 2.247 3.243 -0.9087 -0.8406 -0.5445 42670TIP3 OH284583 0.693 1.920 13.449 -0.1916 0.2836 -0.2897 42670TIP3 H184584 0.742 2.001 13.461 3.8176 -1.7879 -0.7693 42670TIP3 H284585 0.637 1.914 13.526 0.5846 2.7146 0.5634 42671TIP3 OH284586 4.982 1.371 11.376 0.0267 0.3807 0.0464 42671TIP3 H184587 4.950 1.419 11.453 0.1642 -0.1144 0.4097 42671TIP3 H284588 5.069 1.341 11.400 -0.2460 -0.4596 -0.0121 42672TIP3 OH284589 1.854 8.192 4.812 -0.1868 0.3291 -0.3617 42672TIP3 H184590 1.889 8.131 4.877 -0.5038 -1.0546 -1.4480 42672TIP3 H284591 1.840 8.139 4.734 -1.9733 1.4461 -0.8637 42673TIP3 OH284592 7.819 3.592 10.829 0.3600 -0.0666 0.3888 42673TIP3 H184593 7.778 3.670 10.866 -0.6730 -0.7639 0.7503 42673TIP3 H284594 7.819 3.529 10.901 0.8597 -0.5151 -0.0015 42674TIP3 OH284595 2.887 8.705 2.934 0.1757 0.4409 -0.3486 42674TIP3 H184596 2.837 8.646 2.989 0.8141 0.2429 0.0374 42674TIP3 H284597 2.962 8.653 2.905 0.5705 0.9554 -0.2720 42675TIP3 OH284598 4.060 7.768 4.029 0.1474 -0.2207 -0.1422 42675TIP3 H184599 3.981 7.718 4.005 0.5579 -2.0638 1.9705 42675TIP3 H284600 4.040 7.802 4.116 1.4279 -0.1354 0.1284 42676TIP3 OH284601 3.671 1.291 2.304 0.0367 0.1677 0.6679 42676TIP3 H184602 3.640 1.234 2.234 -0.1647 -0.3070 1.1459 42676TIP3 H284603 3.599 1.296 2.366 0.6373 -0.3704 1.4303 42677TIP3 OH284604 2.393 4.593 3.073 -0.1944 0.1923 -0.1986 42677TIP3 H184605 2.389 4.517 3.015 -0.0006 0.2994 -0.3535 42677TIP3 H284606 2.321 4.649 3.044 -1.3090 -0.6099 0.8875 42678TIP3 OH284607 2.247 2.405 0.373 0.1000 -0.6927 0.1052 42678TIP3 H184608 2.183 2.469 0.344 -0.4157 -1.2929 -0.0977 42678TIP3 H284609 2.280 2.365 0.293 1.6425 0.4676 0.1337 42679TIP3 OH284610 8.408 11.396 4.384 0.1697 0.1946 -0.1062 42679TIP3 H184611 8.491 11.402 4.431 -2.0537 -0.7316 4.5524 42679TIP3 H284612 8.376 11.308 4.403 -1.5108 0.1560 -2.6414 42680TIP3 OH284613 6.785 9.132 4.707 -0.1725 -0.2364 0.5630 42680TIP3 H184614 6.747 9.044 4.718 -0.0059 -0.2732 0.8337 42680TIP3 H284615 6.824 9.153 4.792 -0.2361 0.1135 0.5063 42681TIP3 OH284616 9.889 7.861 0.058 0.4948 0.0374 0.1857 42681TIP3 H184617 9.937 7.798 0.004 1.8387 2.5944 -1.8765 42681TIP3 H284618 9.798 7.853 0.028 0.9214 0.1621 -1.2389 42682TIP3 OH284619 2.956 9.506 11.678 0.1518 0.0153 -0.3435 42682TIP3 H184620 2.882 9.488 11.737 -2.1188 2.4349 -2.2034 42682TIP3 H284621 2.984 9.594 11.700 -0.6468 0.9229 -2.6151 42683TIP3 OH284622 9.057 4.223 3.695 0.0432 0.1715 -0.1565 42683TIP3 H184623 8.977 4.267 3.665 -0.0221 -0.6711 -1.3216 42683TIP3 H284624 9.035 4.188 3.781 -0.3286 1.2686 0.2054 42684TIP3 OH284625 3.331 2.538 3.806 -0.1729 0.3580 0.4994 42684TIP3 H184626 3.391 2.579 3.869 -0.2740 1.0233 0.1654 42684TIP3 H284627 3.386 2.510 3.734 -0.1418 0.1360 0.6070 42685TIP3 OH284628 5.927 7.874 4.732 0.3146 0.2587 -0.3226 42685TIP3 H184629 5.978 7.901 4.656 -0.3783 0.0802 -0.8584 42685TIP3 H284630 5.993 7.854 4.799 0.9210 0.6129 -0.8063 42686TIP3 OH284631 0.030 5.183 3.030 0.3059 0.0017 -0.2810 42686TIP3 H184632 0.122 5.193 3.002 0.5544 -2.2328 -0.3964 42686TIP3 H284633 -0.017 5.162 2.950 -0.5717 2.2897 -0.4300 42687TIP3 OH284634 2.329 10.064 5.180 -0.3012 0.3143 -0.4003 42687TIP3 H184635 2.348 10.031 5.268 -0.0940 0.6144 -0.3306 42687TIP3 H284636 2.415 10.081 5.141 -0.3984 0.5102 -0.5331 42688TIP3 OH284637 7.858 0.602 4.395 0.3769 -0.2250 0.0819 42688TIP3 H184638 7.859 0.610 4.300 1.3068 0.7186 0.1594 42688TIP3 H284639 7.852 0.692 4.427 4.5548 -0.0382 0.9252 42689TIP3 OH284640 6.758 8.424 3.223 0.6136 0.1829 -0.4095 42689TIP3 H184641 6.731 8.507 3.185 -0.9206 0.9369 2.0875 42689TIP3 H284642 6.677 8.372 3.226 1.6235 -1.6361 -2.3170 42690TIP3 OH284643 7.454 3.063 0.651 -0.4855 -0.3445 -0.1154 42690TIP3 H184644 7.448 3.133 0.715 -1.9927 0.8051 -1.4322 42690TIP3 H284645 7.525 3.088 0.593 -0.2461 -0.5257 0.0949 42691TIP3 OH284646 1.700 1.806 3.267 -0.0718 -0.0249 -0.0358 42691TIP3 H184647 1.700 1.901 3.274 -1.8525 -0.1236 2.4283 42691TIP3 H284648 1.763 1.777 3.333 -1.0697 -0.5598 0.7166 42692TIP3 OH284649 0.281 11.415 0.989 0.3044 -0.2088 -0.1075 42692TIP3 H184650 0.226 11.337 0.994 0.9367 -0.6697 -0.1406 42692TIP3 H284651 0.244 11.466 0.917 -0.1695 -0.4375 -0.0301 42693TIP3 OH284652 7.456 6.589 3.141 0.1892 0.3635 0.1964 42693TIP3 H184653 7.453 6.506 3.190 -0.8391 0.1711 -0.1622 42693TIP3 H284654 7.379 6.637 3.172 1.1994 1.5262 0.9566 42694TIP3 OH284655 1.152 5.055 12.350 -0.4514 0.1523 0.0059 42694TIP3 H184656 1.179 5.123 12.289 -1.4974 0.5135 -0.0736 42694TIP3 H284657 1.224 5.049 12.413 0.0232 0.7301 -0.4679 42695TIP3 OH284658 8.014 10.983 0.913 -0.1973 0.3367 -0.0036 42695TIP3 H184659 7.950 10.957 0.847 -2.3343 1.7673 1.3868 42695TIP3 H284660 7.977 11.062 0.953 1.2418 -0.1628 2.5411 42696TIP3 OH284661 9.437 9.278 1.470 0.2485 -0.1489 0.4971 42696TIP3 H184662 9.460 9.186 1.483 -1.4652 -0.3309 2.8152 42696TIP3 H284663 9.503 9.310 1.408 3.1554 -2.0216 2.3441 42697TIP3 OH284664 4.274 10.285 2.762 -0.3171 0.4724 0.2121 42697TIP3 H184665 4.330 10.302 2.686 -0.7650 0.2754 -0.1668 42697TIP3 H284666 4.190 10.325 2.740 -0.7465 -0.4192 0.1876 42698TIP3 OH284667 1.012 9.021 4.533 0.2752 -0.2223 0.3772 42698TIP3 H184668 1.103 9.034 4.560 0.6512 -1.0350 -0.4345 42698TIP3 H284669 0.992 9.095 4.476 0.1775 0.3507 1.1465 42699TIP3 OH284670 1.936 9.640 13.339 0.7588 -0.3987 -0.0525 42699TIP3 H184671 2.027 9.666 13.325 0.4710 0.4718 -0.3874 42699TIP3 H284672 1.888 9.684 13.269 -0.2967 1.4319 1.7244 42700TIP3 OH284673 4.284 6.087 11.651 0.5071 -0.0547 0.9492 42700TIP3 H184674 4.196 6.077 11.685 0.2425 1.8999 0.9961 42700TIP3 H284675 4.279 6.163 11.592 1.6468 -1.3595 -0.9520 42701TIP3 OH284676 9.359 3.445 4.258 0.5004 0.0891 -0.1179 42701TIP3 H184677 9.396 3.358 4.274 -1.5506 -0.9799 -0.7474 42701TIP3 H284678 9.414 3.505 4.308 0.4428 -1.8611 2.4665 42702TIP3 OH284679 9.615 6.724 13.234 -0.1999 -0.2705 -0.2492 42702TIP3 H184680 9.567 6.805 13.215 -0.6659 -0.1704 1.2173 42702TIP3 H284681 9.600 6.669 13.158 -2.1148 0.0067 -0.1350 42703TIP3 OH284682 5.950 11.244 4.147 -0.2986 -0.2876 0.4461 42703TIP3 H184683 6.010 11.169 4.152 -0.5608 -0.4553 1.1301 42703TIP3 H284684 6.005 11.316 4.116 -0.2658 -0.9952 -1.2829 42704TIP3 OH284685 7.176 1.445 3.019 0.3458 0.0526 0.4344 42704TIP3 H184686 7.215 1.361 3.041 -0.0043 -0.5838 -1.2531 42704TIP3 H284687 7.182 1.451 2.924 0.8823 2.2049 0.5407 42705TIP3 OH284688 7.702 9.602 1.921 -0.1764 0.4430 -0.2498 42705TIP3 H184689 7.635 9.539 1.894 1.5631 -0.1280 -3.7268 42705TIP3 H284690 7.725 9.574 2.010 -3.1382 -0.4782 0.3443 42706TIP3 OH284691 7.553 11.368 2.222 0.3451 -0.1203 0.1222 42706TIP3 H184692 7.584 11.453 2.191 1.0711 -1.0075 -1.6900 42706TIP3 H284693 7.491 11.340 2.156 0.7317 -1.3668 0.2714 42707TIP3 OH284694 1.701 0.103 1.971 -0.6393 -0.6280 -0.1632 42707TIP3 H184695 1.612 0.137 1.962 -0.7920 -0.7122 0.9047 42707TIP3 H284696 1.743 0.161 2.035 0.0032 -0.7329 -0.4774 42708TIP3 OH284697 8.198 0.471 0.021 0.1128 0.5176 -0.9028 42708TIP3 H184698 8.133 0.514 0.077 -1.0571 -2.5360 0.3309 42708TIP3 H284699 8.245 0.542 -0.021 -1.6441 2.9259 0.9338 42709TIP3 OH284700 3.950 8.132 0.066 0.2139 0.0161 0.0284 42709TIP3 H184701 3.978 8.223 0.072 0.9333 -0.2310 0.5845 42709TIP3 H284702 3.872 8.134 0.012 1.3362 0.7359 -1.6312 42710TIP3 OH284703 8.505 1.816 9.915 0.3835 -0.5172 0.6824 42710TIP3 H184704 8.437 1.826 9.980 -0.5690 -1.2109 -0.1754 42710TIP3 H284705 8.471 1.750 9.854 2.2505 -1.6759 0.8099 42711TIP3 OH284706 6.977 1.417 0.353 0.4337 0.1776 0.9292 42711TIP3 H184707 6.945 1.371 0.430 -0.6944 -2.0159 -0.7303 42711TIP3 H284708 6.926 1.498 0.350 -1.4345 -0.9521 1.0769 42712TIP3 OH284709 3.761 10.241 3.285 0.1337 0.0122 -0.1753 42712TIP3 H184710 3.846 10.197 3.275 -0.2960 -0.7122 -0.6833 42712TIP3 H284711 3.777 10.307 3.353 1.6218 1.2458 -1.6361 42713TIP3 OH284712 6.322 4.898 2.915 0.6241 0.3216 -0.0106 42713TIP3 H184713 6.308 4.978 2.966 1.2865 -0.1194 0.9000 42713TIP3 H284714 6.306 4.923 2.825 -0.5624 1.1479 0.4022 42714TIP3 OH284715 7.845 8.018 5.048 0.2930 0.4960 -0.2522 42714TIP3 H184716 7.837 8.108 5.080 0.5870 0.1686 0.7752 42714TIP3 H284717 7.755 7.986 5.041 0.1580 1.0328 -1.1392 42715TIP3 OH284718 5.806 11.487 12.200 0.1005 -0.0574 -0.4141 42715TIP3 H184719 5.818 11.392 12.199 0.1859 -0.0530 -0.0768 42715TIP3 H284720 5.714 11.501 12.181 0.2052 -0.1852 -1.0218 42716TIP3 OH284721 1.744 8.913 3.725 0.4664 -0.5528 0.3430 42716TIP3 H184722 1.792 8.873 3.798 -0.2061 0.1467 1.1960 42716TIP3 H284723 1.666 8.950 3.766 -0.0133 -0.2966 -0.7758 42717TIP3 OH284724 11.239 9.195 2.715 -0.0997 -0.2852 0.2820 42717TIP3 H184725 11.288 9.188 2.633 -0.1171 -0.4109 0.2822 42717TIP3 H284726 11.293 9.148 2.779 0.3690 0.5932 0.5511 42718TIP3 OH284727 5.904 8.453 0.916 -0.2294 0.2184 -0.1888 42718TIP3 H184728 5.931 8.388 0.851 0.2197 -0.0216 0.2346 42718TIP3 H284729 5.951 8.532 0.891 0.3554 -0.0153 0.1463 42719TIP3 OH284730 4.102 7.653 4.528 0.6861 -0.2682 0.2973 42719TIP3 H184731 4.083 7.683 4.439 1.5528 -0.2403 0.1119 42719TIP3 H284732 4.186 7.694 4.550 0.9088 -0.9774 0.7930 42720TIP3 OH284733 8.120 5.333 3.224 -0.3619 0.2611 -0.3632 42720TIP3 H184734 8.177 5.356 3.150 -1.3555 -0.4265 -1.3839 42720TIP3 H284735 8.105 5.239 3.213 -0.4844 0.1430 0.7580 42721TIP3 OH284736 5.215 1.337 3.109 -0.2567 0.1124 0.4121 42721TIP3 H184737 5.274 1.312 3.038 -0.1815 -0.4059 0.6552 42721TIP3 H284738 5.128 1.325 3.073 -0.2388 -1.5474 0.8667 42722TIP3 OH284739 1.911 6.575 1.969 0.3360 -0.3667 0.4466 42722TIP3 H184740 1.878 6.537 2.050 0.7301 -0.6613 0.4690 42722TIP3 H284741 1.907 6.670 1.984 -1.9526 -0.3093 -0.1177 42723TIP3 OH284742 0.337 8.912 3.000 0.4479 -0.3154 -0.7204 42723TIP3 H184743 0.316 8.884 2.911 0.7145 1.4639 -1.3946 42723TIP3 H284744 0.252 8.920 3.043 0.2926 -0.8208 -0.9209 42724TIP3 OH284745 11.275 1.543 2.764 -0.2738 -0.0906 0.7394 42724TIP3 H184746 11.352 1.494 2.738 -1.1281 -1.6699 1.0436 42724TIP3 H284747 11.239 1.494 2.838 -1.5900 0.5775 0.5783 42725TIP3 OH284748 7.797 6.861 3.329 0.1627 -0.1704 -0.2168 42725TIP3 H184749 7.886 6.875 3.294 0.5024 0.5116 0.8565 42725TIP3 H284750 7.759 6.949 3.330 -0.4799 -0.4434 -0.5181 42726TIP3 OH284751 6.747 9.855 0.669 -0.5281 0.6361 0.1353 42726TIP3 H184752 6.692 9.887 0.598 1.0403 0.3518 -1.2733 42726TIP3 H284753 6.830 9.833 0.627 -0.4253 -2.1709 1.5578 42727TIP3 OH284754 7.388 1.917 3.963 0.7372 0.0177 -0.1265 42727TIP3 H184755 7.390 1.947 3.872 1.7142 -2.2581 -0.9510 42727TIP3 H284756 7.314 1.857 3.966 0.5900 0.2349 0.6422 42728TIP3 OH284757 9.830 10.630 4.680 -0.2457 -0.0857 0.0579 42728TIP3 H184758 9.814 10.717 4.643 0.8718 -0.2419 -0.8622 42728TIP3 H284759 9.899 10.593 4.625 -0.5090 -1.4568 0.6042 42729TIP3 OH284760 6.344 10.497 2.047 -0.3701 -0.3075 0.0005 42729TIP3 H184761 6.302 10.420 2.085 -1.8702 -0.2819 -1.5178 42729TIP3 H284762 6.436 10.490 2.074 -0.8885 -1.5094 1.5931 42730TIP3 OH284763 3.647 10.081 4.725 -0.6133 -0.7131 0.0633 42730TIP3 H184764 3.570 10.055 4.676 0.0259 -1.6768 -0.4649 42730TIP3 H284765 3.720 10.063 4.666 -0.0266 1.0325 0.1977 42731TIP3 OH284766 9.891 2.349 2.254 0.1704 0.6237 0.6828 42731TIP3 H184767 9.947 2.350 2.332 -0.8988 1.1420 1.4686 42731TIP3 H284768 9.881 2.257 2.232 3.2218 0.5543 -0.9012 42732TIP3 OH284769 5.999 11.220 3.043 0.0618 0.2103 0.1330 42732TIP3 H184770 5.971 11.128 3.052 -0.0433 0.2328 0.0278 42732TIP3 H284771 6.064 11.219 2.973 0.7982 0.0554 0.8022 42733TIP3 OH284772 6.248 0.004 1.090 0.3855 -0.2577 -0.2290 42733TIP3 H184773 6.200 0.080 1.058 -0.4666 -0.5124 0.3904 42733TIP3 H284774 6.203 -0.071 1.052 0.8449 -0.4766 -0.3512 42734TIP3 OH284775 10.373 2.269 1.780 -0.0905 0.1513 0.0203 42734TIP3 H184776 10.305 2.225 1.831 2.0726 -0.2411 2.8353 42734TIP3 H284777 10.340 2.357 1.766 -1.1533 -0.0039 1.3598 42735TIP3 OH284778 0.799 0.081 4.922 -0.4445 0.6063 -0.2929 42735TIP3 H184779 0.837 0.115 5.003 -1.5416 1.6399 -0.1820 42735TIP3 H284780 0.781 -0.011 4.941 0.0897 0.6236 0.3491 42736TIP3 OH284781 5.648 3.539 13.017 -0.6697 0.1985 0.8219 42736TIP3 H184782 5.594 3.488 12.956 0.8690 0.0752 -0.5122 42736TIP3 H284783 5.667 3.620 12.971 0.5907 0.0747 1.0786 42737TIP3 OH284784 10.986 11.642 0.962 0.0273 0.3299 1.0204 42737TIP3 H184785 10.971 11.574 0.896 -1.1592 1.8679 -0.3784 42737TIP3 H284786 10.899 11.658 1.000 0.0966 1.7479 0.6125 42738TIP3 OH284787 4.944 11.544 4.478 -0.8714 -0.2802 0.3463 42738TIP3 H184788 4.947 11.615 4.543 -0.5328 -0.3768 0.4381 42738TIP3 H284789 4.973 11.466 4.525 -1.6058 -0.5667 0.3459 42739TIP3 OH284790 5.692 10.989 3.526 0.8484 -0.0173 -0.3769 42739TIP3 H184791 5.741 11.037 3.459 0.5893 1.8470 0.6968 42739TIP3 H284792 5.755 10.972 3.596 0.3779 0.9774 0.3139 42740TIP3 OH284793 9.592 0.598 3.435 0.3697 -0.2501 -0.1878 42740TIP3 H184794 9.516 0.657 3.437 1.0942 0.7104 -0.1499 42740TIP3 H284795 9.592 0.558 3.522 0.5611 0.6139 0.2205 42741TIP3 OH284796 9.202 4.956 2.750 -0.5546 -0.0980 0.5064 42741TIP3 H184797 9.189 4.923 2.839 -2.7365 0.2660 0.3785 42741TIP3 H284798 9.140 4.906 2.697 0.6904 -0.2853 -0.8395 42742TIP3 OH284799 4.872 3.489 1.477 -0.6250 0.2543 0.5106 42742TIP3 H184800 4.858 3.580 1.452 -0.3669 0.2635 0.3994 42742TIP3 H284801 4.788 3.461 1.514 -0.9143 0.3337 -0.0799 42743TIP3 OH284802 7.251 7.617 3.973 -0.2329 -0.1248 0.6724 42743TIP3 H184803 7.310 7.577 4.036 0.3940 0.0887 0.2324 42743TIP3 H284804 7.226 7.545 3.915 2.5669 0.4330 -1.4152 42744TIP3 OH284805 3.848 6.699 2.560 0.1564 -0.8087 -0.5952 42744TIP3 H184806 3.866 6.768 2.624 -0.3437 -1.5410 0.3542 42744TIP3 H284807 3.777 6.734 2.506 0.7514 -0.0841 -0.9354 42745TIP3 OH284808 6.476 0.528 1.355 -0.4364 -0.2122 -0.1272 42745TIP3 H184809 6.408 0.588 1.385 -1.4970 -1.3527 -0.1544 42745TIP3 H284810 6.491 0.552 1.264 -0.9697 -0.0988 -0.1860 42746TIP3 OH284811 1.068 11.060 0.356 -0.1055 0.1805 -0.0359 42746TIP3 H184812 1.112 11.082 0.438 -0.2979 2.4436 -0.4685 42746TIP3 H284813 1.011 11.135 0.338 -0.1699 -0.3057 -2.1816 42747TIP3 OH284814 3.015 6.674 3.433 -0.4262 -0.0750 0.1656 42747TIP3 H184815 3.078 6.646 3.499 -0.5473 1.4038 0.9637 42747TIP3 H284816 2.936 6.697 3.483 -1.4148 -1.3463 -0.7599 42748TIP3 OH284817 5.628 8.107 1.150 0.0873 0.0137 0.1246 42748TIP3 H184818 5.638 8.013 1.168 -2.0359 -0.1708 0.5646 42748TIP3 H284819 5.591 8.111 1.062 0.3961 0.4576 0.0122 42749TIP3 OH284820 8.515 4.368 10.258 1.0680 -0.1298 0.2210 42749TIP3 H184821 8.487 4.460 10.265 -0.2368 -0.4407 -0.6350 42749TIP3 H284822 8.514 4.350 10.164 0.6036 -1.2289 0.4285 42750TIP3 OH284823 0.142 7.985 0.906 0.0698 0.0683 0.2132 42750TIP3 H184824 0.149 7.899 0.947 1.9881 -0.0256 -0.1962 42750TIP3 H284825 0.149 7.968 0.812 -0.7042 0.5870 0.0482 42751TIP3 OH284826 10.024 6.359 12.812 -0.5087 0.1908 -0.0879 42751TIP3 H184827 10.083 6.320 12.876 -1.0879 1.0903 1.0359 42751TIP3 H284828 10.065 6.443 12.790 -2.4220 1.9843 2.5326 42752TIP3 OH284829 7.583 3.195 0.459 0.5115 0.2277 -0.1690 42752TIP3 H184830 7.501 3.244 0.452 0.1527 -0.3753 -0.3115 42752TIP3 H284831 7.651 3.262 0.463 -0.1673 0.9028 2.9372 42753TIP3 OH284832 9.296 8.583 3.462 1.1755 0.4983 0.3284 42753TIP3 H184833 9.261 8.517 3.521 0.1723 0.2463 -0.5259 42753TIP3 H284834 9.378 8.545 3.430 0.3671 -0.5660 -0.5372 42754TIP3 OH284835 7.259 8.488 2.169 -0.3588 0.2911 0.4429 42754TIP3 H184836 7.311 8.416 2.133 1.1946 1.1733 0.8503 42754TIP3 H284837 7.303 8.512 2.250 -0.2587 2.3299 -0.1522 42755TIP3 OH284838 6.854 10.640 12.752 -0.0981 -0.3862 0.6086 42755TIP3 H184839 6.949 10.634 12.761 0.1100 0.1535 -0.9899 42755TIP3 H284840 6.831 10.718 12.803 0.6375 0.8140 -0.8018 42756TIP3 OH284841 4.590 2.735 10.716 -0.1061 1.0551 -0.1574 42756TIP3 H184842 4.581 2.640 10.713 -1.1076 1.0731 1.1994 42756TIP3 H284843 4.681 2.752 10.693 0.6684 -0.3877 1.6511 42757TIP3 OH284844 3.121 6.946 2.131 0.4006 -0.4122 0.4738 42757TIP3 H184845 3.127 7.019 2.069 -2.4016 0.4691 1.1242 42757TIP3 H284846 3.125 6.988 2.217 1.0973 -1.3183 0.9062 42758TIP3 OH284847 0.775 0.630 4.053 -0.3100 0.5624 0.4393 42758TIP3 H184848 0.734 0.711 4.084 1.6665 1.8464 -0.0612 42758TIP3 H284849 0.869 0.646 4.063 0.1497 -2.3797 1.9481 42759TIP3 OH284850 10.166 11.629 3.039 0.1148 0.3240 0.5808 42759TIP3 H184851 10.125 11.621 2.953 0.6489 0.0430 0.3429 42759TIP3 H284852 10.260 11.628 3.020 0.2532 2.2106 0.9812 42760TIP3 OH284853 3.446 1.340 2.447 0.6640 0.1394 -0.5161 42760TIP3 H184854 3.442 1.418 2.503 -0.2989 0.1810 -0.6410 42760TIP3 H284855 3.416 1.268 2.503 -0.4033 0.1980 -0.9971 42761TIP3 OH284856 7.175 4.007 13.175 0.3793 -0.8197 0.4697 42761TIP3 H184857 7.117 4.025 13.249 0.1116 0.2667 0.0209 42761TIP3 H284858 7.136 3.930 13.133 -1.2648 0.3680 -0.3039 42762TIP3 OH284859 3.575 8.264 1.930 0.1660 -0.2959 -0.0804 42762TIP3 H184860 3.562 8.172 1.954 0.4908 0.2697 2.6737 42762TIP3 H284861 3.486 8.299 1.924 0.0118 -0.9072 -1.9106 42763TIP3 OH284862 0.820 0.423 13.231 0.1190 0.0539 -0.1428 42763TIP3 H184863 0.904 0.468 13.224 0.3556 -0.2786 0.4527 42763TIP3 H284864 0.780 0.433 13.145 -0.3188 2.3123 0.2657 42764TIP3 OH284865 1.162 11.144 0.840 -0.0306 -0.1540 0.4263 42764TIP3 H184866 1.108 11.126 0.917 -2.2801 3.4359 -0.0788 42764TIP3 H284867 1.228 11.206 0.872 0.9246 -0.9448 0.0313 42765TIP3 OH284868 4.825 3.388 4.103 0.0803 0.1406 0.2067 42765TIP3 H184869 4.861 3.477 4.096 -1.1629 0.7434 1.2283 42765TIP3 H284870 4.899 3.332 4.081 0.4291 1.4259 -2.3964 42766TIP3 OH284871 10.020 7.786 4.137 0.3416 -0.1947 0.1766 42766TIP3 H184872 10.020 7.807 4.230 -0.3129 -0.4532 0.2404 42766TIP3 H284873 9.969 7.857 4.096 -0.2371 -0.6206 0.1495 42767TIP3 OH284874 10.028 7.110 9.693 0.1894 -0.0766 -0.1239 42767TIP3 H184875 10.084 7.057 9.750 0.6210 0.6618 0.1561 42767TIP3 H284876 10.015 7.192 9.742 0.5153 0.5409 -1.0460 42768TIP3 OH284877 9.818 9.769 4.196 -0.0109 0.1425 -0.2745 42768TIP3 H184878 9.878 9.724 4.256 -1.6115 -0.3207 1.0612 42768TIP3 H284879 9.732 9.731 4.216 -0.8160 1.0404 -1.8692 42769TIP3 OH284880 8.072 7.734 3.790 0.1060 0.6648 0.0041 42769TIP3 H184881 8.074 7.657 3.733 0.0591 0.9232 -0.3563 42769TIP3 H284882 8.097 7.806 3.732 -3.7003 1.6165 -0.7763 42770TIP3 OH284883 0.901 6.418 2.182 -0.1385 0.4996 0.2508 42770TIP3 H184884 0.811 6.426 2.153 -0.0750 0.7603 0.1313 42770TIP3 H284885 0.904 6.464 2.266 -0.6284 -1.3047 1.3364 42771TIP3 OH284886 5.719 5.430 4.270 -0.0820 -0.1369 0.1179 42771TIP3 H184887 5.683 5.357 4.220 0.4458 0.3896 -1.0962 42771TIP3 H284888 5.656 5.446 4.340 -1.7179 0.1300 -1.3524 42772TIP3 OH284889 7.016 6.339 4.182 -0.2443 0.0500 0.3667 42772TIP3 H184890 6.978 6.294 4.257 -0.2301 -0.0694 0.3025 42772TIP3 H284891 7.107 6.354 4.207 -0.2519 0.0542 0.3926 42773TIP3 OH284892 3.905 3.038 0.432 -0.3063 0.1839 0.2102 42773TIP3 H184893 3.971 3.025 0.364 -0.4228 -1.4497 0.3677 42773TIP3 H284894 3.827 2.992 0.399 -0.4551 -0.3782 1.3031 42774TIP3 OH284895 1.151 2.705 4.192 -0.1796 0.4129 0.2835 42774TIP3 H184896 1.199 2.759 4.129 0.0273 0.3235 0.3616 42774TIP3 H284897 1.178 2.738 4.277 -0.8270 0.8499 0.3261 42775TIP3 OH284898 3.047 7.636 10.541 0.3917 0.5893 -1.2965 42775TIP3 H184899 3.024 7.543 10.547 -1.7696 0.9408 -2.7412 42775TIP3 H284900 3.094 7.655 10.622 -0.2060 -1.4866 -0.4027 42776TIP3 OH284901 7.138 9.801 1.843 0.1761 0.0795 -0.4068 42776TIP3 H184902 7.228 9.832 1.839 -0.0440 0.6250 -1.4073 42776TIP3 H284903 7.119 9.793 1.936 0.8924 1.0450 -0.1677 42777TIP3 OH284904 2.760 1.289 1.136 0.4208 -1.0110 0.3240 42777TIP3 H184905 2.848 1.281 1.173 0.6421 0.2905 0.1375 42777TIP3 H284906 2.701 1.265 1.207 0.8047 2.0491 1.8248 42778TIP3 OH284907 6.695 7.584 4.543 0.2273 0.1917 -0.2808 42778TIP3 H184908 6.700 7.498 4.503 -1.1675 -0.1251 0.1630 42778TIP3 H284909 6.652 7.569 4.628 -2.5546 1.5932 -1.2966 42779TIP3 OH284910 1.346 3.612 3.452 -0.5740 0.3699 -0.0342 42779TIP3 H184911 1.308 3.545 3.395 -0.2873 -1.4640 1.8228 42779TIP3 H284912 1.414 3.653 3.399 -1.7635 0.2741 -1.7188 42780TIP3 OH284913 0.288 5.513 3.612 -0.3650 0.1218 -0.2183 42780TIP3 H184914 0.269 5.482 3.523 -1.4254 1.2741 -0.4208 42780TIP3 H284915 0.384 5.509 3.618 -0.3602 -2.1084 -0.5803 42781TIP3 OH284916 6.189 5.209 0.980 -0.3169 -0.0759 0.1419 42781TIP3 H184917 6.100 5.174 0.979 -0.5699 0.5179 -1.2173 42781TIP3 H284918 6.241 5.143 0.935 -0.2029 -0.1090 0.3218 42782TIP3 OH284919 4.224 10.941 12.728 -0.0336 0.0834 -0.6192 42782TIP3 H184920 4.255 10.852 12.746 -0.4098 -1.0290 -4.5858 42782TIP3 H284921 4.129 10.933 12.726 -0.1401 0.9177 0.1767 42783TIP3 OH284922 6.513 10.432 0.301 0.1417 -0.2094 -0.5688 42783TIP3 H184923 6.553 10.492 0.365 -0.4940 0.3503 -0.6895 42783TIP3 H284924 6.464 10.370 0.355 2.1748 -1.7009 -0.3325 42784TIP3 OH284925 7.067 1.018 2.968 0.8391 0.9854 -0.0349 42784TIP3 H184926 7.075 1.054 2.879 0.8004 1.2015 0.0497 42784TIP3 H284927 7.123 0.940 2.966 0.5564 0.7847 -0.3546 42785TIP3 OH284928 9.487 6.936 12.916 -0.4920 0.5700 -0.3190 42785TIP3 H184929 9.477 6.912 12.823 -0.4391 0.4491 -0.2937 42785TIP3 H284930 9.414 6.996 12.932 -1.9553 -1.2144 0.1667 42786TIP3 OH284931 8.349 1.139 1.417 -0.1674 -0.2262 0.1033 42786TIP3 H184932 8.260 1.105 1.422 -0.4148 0.5546 2.7428 42786TIP3 H284933 8.361 1.161 1.325 -3.2397 0.9591 -0.1434 42787TIP3 OH284934 7.245 5.827 0.910 -0.2833 -1.1297 0.5835 42787TIP3 H184935 7.302 5.888 0.958 -0.2602 -0.1016 -0.7050 42787TIP3 H284936 7.198 5.882 0.848 -1.4617 -2.2119 0.4809 42788TIP3 OH284937 5.082 8.820 3.022 0.2034 -0.0542 -0.0172 42788TIP3 H184938 5.037 8.760 3.081 0.1588 0.8203 0.8657 42788TIP3 H284939 5.044 8.906 3.041 0.7584 0.3724 -0.7563 42789TIP3 OH284940 5.482 10.603 0.751 -0.1298 0.1129 -0.1560 42789TIP3 H184941 5.487 10.690 0.710 -0.4559 0.5192 0.6417 42789TIP3 H284942 5.568 10.564 0.733 1.3603 1.9397 2.3608 42790TIP3 OH284943 2.907 10.841 4.724 0.1020 0.4185 -0.1924 42790TIP3 H184944 2.960 10.919 4.738 -0.0480 0.7713 -1.4492 42790TIP3 H284945 2.841 10.868 4.660 -1.4268 -0.0868 1.0934 42791TIP3 OH284946 1.735 7.011 1.351 -0.2689 0.4058 0.0764 42791TIP3 H184947 1.708 7.083 1.407 -1.2187 0.2545 -0.1720 42791TIP3 H284948 1.684 7.023 1.270 -0.1479 -0.3166 -0.1168 42792TIP3 OH284949 9.470 1.459 2.971 0.1032 -0.6796 -0.0909 42792TIP3 H184950 9.544 1.500 3.015 -0.0107 0.2386 -0.7280 42792TIP3 H284951 9.496 1.457 2.879 0.4454 -2.7931 -0.0011 42793TIP3 OH284952 3.905 0.772 12.944 0.3023 0.0354 -0.9276 42793TIP3 H184953 3.997 0.753 12.924 -0.4973 -3.1417 -2.0729 42793TIP3 H284954 3.864 0.687 12.957 -2.4215 1.3677 0.0629 42794TIP3 OH284955 2.969 1.702 3.242 -0.0585 0.0306 -0.0717 42794TIP3 H184956 2.874 1.707 3.249 -0.0496 -0.0932 0.1634 42794TIP3 H284957 2.986 1.696 3.148 -0.1753 1.9037 -0.2475 42795TIP3 OH284958 5.521 2.951 4.071 -0.2503 0.3876 -0.1534 42795TIP3 H184959 5.434 2.990 4.080 -0.6583 -0.2130 -1.3280 42795TIP3 H284960 5.505 2.859 4.052 0.6201 0.3645 -0.8476 42796TIP3 OH284961 11.083 0.248 0.146 0.0225 -0.3499 -0.2321 42796TIP3 H184962 11.109 0.327 0.099 -2.0102 -0.3214 -1.4282 42796TIP3 H284963 11.040 0.193 0.080 0.3090 -1.9286 0.8330 42797TIP3 OH284964 7.287 9.977 4.440 -0.1820 -0.5089 0.8081 42797TIP3 H184965 7.242 9.896 4.463 -0.0336 -0.5174 1.0658 42797TIP3 H284966 7.255 10.041 4.503 -0.1818 -0.4026 0.7012 42798TIP3 OH284967 5.894 10.875 4.861 -0.3108 -0.1585 -0.4313 42798TIP3 H184968 5.818 10.900 4.913 -1.3003 0.7967 -2.2461 42798TIP3 H284969 5.941 10.957 4.846 0.5632 -0.5906 -0.1330 42799TIP3 OH284970 0.975 3.800 3.869 0.1175 0.0723 0.2463 42799TIP3 H184971 1.065 3.831 3.877 -0.2929 1.0031 1.7517 42799TIP3 H284972 0.951 3.773 3.958 -0.6575 -1.4765 -0.3975 42800TIP3 OH284973 7.587 7.139 2.528 0.5754 0.2557 -1.0023 42800TIP3 H184974 7.652 7.155 2.597 0.6439 1.2469 -1.2729 42800TIP3 H284975 7.581 7.223 2.482 -0.1772 -0.1178 -1.5982 42801TIP3 OH284976 8.254 9.001 4.541 -0.5526 -0.4063 -0.2009 42801TIP3 H184977 8.329 9.060 4.545 -0.1287 -0.5561 -3.1342 42801TIP3 H284978 8.198 9.027 4.614 1.1575 1.3855 0.5661 42802TIP3 OH284979 3.645 8.739 9.600 0.2953 0.0270 -0.0233 42802TIP3 H184980 3.560 8.702 9.622 -0.1398 0.5590 -0.7667 42802TIP3 H284981 3.663 8.706 9.512 -0.0126 1.3856 -0.6280 42803TIP3 OH284982 5.193 10.616 2.827 -0.6403 -0.2457 -0.9999 42803TIP3 H184983 5.242 10.698 2.814 -2.0887 0.4942 -1.9550 42803TIP3 H284984 5.116 10.642 2.878 0.7811 -1.7173 2.1891 42804TIP3 OH284985 3.959 6.165 4.231 0.3088 0.1839 0.0290 42804TIP3 H184986 4.019 6.240 4.233 0.5502 -0.0117 0.3756 42804TIP3 H284987 3.903 6.181 4.155 -0.5241 1.3894 0.8511 42805TIP3 OH284988 4.518 10.451 2.618 -0.8145 0.0009 -0.5623 42805TIP3 H184989 4.537 10.369 2.664 -0.2455 0.1527 -0.5267 42805TIP3 H284990 4.509 10.425 2.526 -1.8188 -0.2820 -0.3956 42806TIP3 OH284991 3.038 0.937 5.142 -0.7284 0.1453 -0.0142 42806TIP3 H184992 3.010 0.857 5.186 2.9315 -1.7790 -0.7839 42806TIP3 H284993 2.987 0.940 5.061 -1.3261 -1.1075 0.2972 42807TIP3 OH284994 1.138 9.626 3.203 -0.4836 -0.5705 0.0230 42807TIP3 H184995 1.080 9.589 3.268 -0.7162 0.0892 0.2020 42807TIP3 H284996 1.101 9.598 3.119 -0.7124 -0.6594 0.1528 42808TIP3 OH284997 3.655 6.809 1.684 0.3563 0.3588 -0.3371 42808TIP3 H184998 3.648 6.807 1.780 2.5412 0.5363 -0.1248 42808TIP3 H284999 3.715 6.738 1.663 0.0114 0.4163 -1.5749 42809TIP3 OH285000 2.581 5.925 12.685 0.1195 0.7033 0.3431 42809TIP3 H185001 2.638 5.975 12.744 1.1188 -2.1912 2.0465 42809TIP3 H285002 2.636 5.852 12.655 -1.7971 -0.4910 -0.4218 42810TIP3 OH285003 3.736 10.958 1.060 0.8045 0.0148 -0.1729 42810TIP3 H185004 3.754 11.031 1.120 -1.9726 0.4295 0.3080 42810TIP3 H285005 3.724 11.000 0.975 -0.1687 0.0805 -0.0166 42811TIP3 OH285006 3.203 9.133 1.419 -0.2126 0.2292 0.3870 42811TIP3 H185007 3.296 9.112 1.430 -0.2996 0.2900 1.3636 42811TIP3 H285008 3.190 9.134 1.324 0.4324 -1.3480 0.2466 42812TIP3 OH285009 5.956 11.043 2.651 -0.9988 -0.1080 0.0979 42812TIP3 H185010 5.922 10.989 2.580 -1.7723 1.1805 -0.5473 42812TIP3 H285011 5.977 10.981 2.720 0.2484 -1.4607 -1.4113 42813TIP3 OH285012 7.618 8.464 4.584 0.5003 0.5135 0.4058 42813TIP3 H185013 7.556 8.391 4.587 0.5377 0.4739 0.2538 42813TIP3 H285014 7.634 8.487 4.675 -0.7282 1.3642 0.4328 42814TIP3 OH285015 1.323 5.365 3.672 -0.0428 0.2377 0.5995 42814TIP3 H185016 1.264 5.373 3.748 1.6775 0.8626 1.9423 42814TIP3 H285017 1.377 5.444 3.675 0.1455 0.2245 -1.2529 42815TIP3 OH285018 11.523 6.919 3.554 -0.0968 -0.0048 0.5362 42815TIP3 H185019 11.449 6.868 3.588 1.5181 -1.6799 1.6898 42815TIP3 H285020 11.600 6.884 3.599 1.5096 1.2855 -1.0432 42816TIP3 OH285021 5.367 3.351 2.516 -0.4337 0.4380 0.1732 42816TIP3 H185022 5.449 3.395 2.493 -1.3301 1.8244 -0.4824 42816TIP3 H285023 5.381 3.321 2.606 -0.0868 2.9655 1.0418 42817TIP3 OH285024 5.356 0.636 11.500 -0.3609 -0.0628 -0.2614 42817TIP3 H185025 5.372 0.602 11.411 0.7587 0.4921 -0.2890 42817TIP3 H285026 5.414 0.711 11.507 -0.0405 -0.4255 1.1509 42818TIP3 OH285027 8.382 10.717 0.131 0.0894 -0.5981 0.0949 42818TIP3 H185028 8.437 10.712 0.209 0.0154 -1.7468 0.0923 42818TIP3 H285029 8.299 10.752 0.163 -0.0963 -1.5055 0.6304 42819TIP3 OH285030 5.551 7.754 5.306 0.0791 -0.4805 0.9198 42819TIP3 H185031 5.544 7.665 5.341 -0.4954 -0.1683 1.6029 42819TIP3 H285032 5.490 7.756 5.232 0.8171 -0.9393 0.2725 42820TIP3 OH285033 0.858 7.220 11.969 -0.3550 -0.4681 0.2451 42820TIP3 H185034 0.894 7.227 11.880 1.2419 -0.3722 0.8606 42820TIP3 H285035 0.870 7.128 11.992 -0.9507 -0.5344 0.2824 42821TIP3 OH285036 2.078 4.141 12.982 -0.1838 0.5328 -0.0374 42821TIP3 H185037 2.036 4.066 13.025 -0.9426 0.2006 -1.3309 42821TIP3 H285038 2.127 4.184 13.053 1.3152 -1.8714 0.4987 42822TIP3 OH285039 3.349 1.778 3.064 0.1938 0.1874 0.1932 42822TIP3 H185040 3.296 1.700 3.078 0.4826 0.2580 1.7652 42822TIP3 H285041 3.295 1.850 3.096 0.9527 0.3369 1.1714 42823TIP3 OH285042 8.827 9.099 4.310 -0.1177 0.4347 0.2582 42823TIP3 H185043 8.849 9.166 4.375 1.5727 -1.1144 1.3978 42823TIP3 H285044 8.885 9.117 4.236 -0.3841 0.8075 0.1367 42824TIP3 OH285045 0.371 7.452 3.566 0.2292 -0.3082 -0.0281 42824TIP3 H185046 0.365 7.421 3.476 -0.2375 0.5218 -0.2919 42824TIP3 H285047 0.408 7.540 3.559 0.4364 -0.3381 0.6110 42825TIP3 OH285048 6.720 2.167 4.806 0.5162 -0.5129 0.2591 42825TIP3 H185049 6.655 2.139 4.870 -0.2682 -1.7933 -1.0353 42825TIP3 H285050 6.678 2.237 4.758 1.3674 0.9428 1.5370 42826TIP3 OH285051 3.312 5.594 5.030 0.6794 0.2657 0.3899 42826TIP3 H185052 3.405 5.571 5.020 0.4248 -0.7167 0.1743 42826TIP3 H285053 3.301 5.611 5.124 0.9827 -0.0584 0.4855 42827TIP3 OH285054 1.382 9.818 5.213 0.5430 0.2099 -0.3603 42827TIP3 H185055 1.408 9.903 5.248 -1.2606 0.4626 0.4874 42827TIP3 H285056 1.289 9.810 5.234 0.6844 -2.0495 -0.2729 42828TIP3 OH285057 5.257 10.940 4.203 -0.4143 -0.0071 0.8075 42828TIP3 H185058 5.343 10.945 4.243 0.3613 1.8241 -0.8971 42828TIP3 H285059 5.198 10.984 4.264 -0.0534 -0.7555 1.7109 42829TIP3 OH285060 6.554 1.451 1.095 0.0630 -0.1566 0.1053 42829TIP3 H185061 6.566 1.359 1.073 0.0449 -0.0920 -0.1726 42829TIP3 H285062 6.630 1.473 1.148 -0.3188 -0.5391 0.8396 42830TIP3 OH285063 11.091 3.737 2.436 -0.0555 -0.1191 0.1878 42830TIP3 H185064 11.055 3.746 2.524 -0.4520 -1.9390 0.2597 42830TIP3 H285065 11.019 3.764 2.378 -0.5025 -0.8382 0.3960 42831TIP3 OH285066 5.912 7.474 4.015 0.1256 0.1009 0.1065 42831TIP3 H185067 6.005 7.459 3.999 0.0460 -1.1686 0.6982 42831TIP3 H285068 5.909 7.553 4.070 0.8842 -0.1845 0.5611 42832TIP3 OH285069 0.807 3.484 10.577 -0.5975 -0.1169 0.4634 42832TIP3 H185070 0.838 3.394 10.574 1.9039 0.6585 0.2090 42832TIP3 H285071 0.799 3.504 10.670 3.9164 0.8043 0.9041 42833TIP3 OH285072 9.690 6.542 3.953 0.3501 0.4212 -0.3511 42833TIP3 H185073 9.666 6.468 4.008 1.7481 -0.7121 -1.1657 42833TIP3 H285074 9.681 6.509 3.863 -1.5820 2.1146 -0.8472 42834TIP3 OH285075 8.557 5.085 13.206 -0.5740 0.0312 -0.0899 42834TIP3 H185076 8.540 4.995 13.179 -1.6574 -0.2881 1.4913 42834TIP3 H285077 8.640 5.080 13.254 -0.6525 -0.1305 0.0317 42835TIP3 OH285078 8.343 10.595 4.551 -0.2694 0.0835 0.4422 42835TIP3 H185079 8.283 10.619 4.481 2.7166 1.6640 -1.8728 42835TIP3 H285080 8.346 10.673 4.607 0.2185 0.3982 0.0030 42836TIP3 OH285081 6.316 7.664 10.602 -0.5838 0.1933 0.6991 42836TIP3 H185082 6.324 7.759 10.607 0.1771 0.2281 -0.6785 42836TIP3 H285083 6.269 7.648 10.520 1.2279 -0.6438 -0.2458 42837TIP3 OH285084 4.637 8.926 2.178 -0.1221 0.2314 -0.2403 42837TIP3 H185085 4.575 8.867 2.220 0.6194 0.1123 0.7159 42837TIP3 H285086 4.633 8.902 2.085 -0.5610 -0.6508 -0.0093 42838TIP3 OH285087 5.896 8.597 4.056 0.1033 -0.1915 -0.9298 42838TIP3 H185088 5.972 8.587 4.112 -1.2741 -0.2199 1.0561 42838TIP3 H285089 5.891 8.692 4.040 0.8255 -0.2432 -1.5179 42839TIP3 OH285090 9.011 6.122 0.910 0.4992 -0.5685 0.1683 42839TIP3 H185091 8.967 6.192 0.959 -0.4095 -0.0370 -1.3292 42839TIP3 H285092 8.996 6.043 0.962 -1.1034 -0.1550 0.3856 42840TIP3 OH285093 8.859 9.058 3.521 -0.1247 0.5034 -0.4997 42840TIP3 H185094 8.876 9.137 3.572 0.4708 0.5727 -0.8020 42840TIP3 H285095 8.764 9.057 3.509 -0.2538 0.6129 0.4010 42841TIP3 OH285096 5.199 4.933 0.164 -0.1151 0.2209 -0.0519 42841TIP3 H185097 5.223 4.911 0.254 -2.2587 1.2343 0.8347 42841TIP3 H285098 5.282 4.952 0.121 0.9903 -0.6276 1.6014 42842TIP3 OH285099 11.440 1.158 2.685 0.4930 -0.3179 0.5155 42842TIP3 H185100 11.479 1.246 2.685 0.5206 -0.3213 1.6584 42842TIP3 H285101 11.438 1.133 2.592 -1.2942 1.6793 -0.0843 42843TIP3 OH285102 7.583 0.303 3.646 -0.0833 -0.3915 -0.5399 42843TIP3 H185103 7.664 0.250 3.647 -0.7886 -1.5029 -0.2093 42843TIP3 H285104 7.536 0.273 3.568 -0.0740 0.4204 -0.8589 42844TIP3 OH285105 3.135 4.008 1.356 -0.2736 0.2087 -0.0535 42844TIP3 H185106 3.074 4.069 1.315 0.9884 1.3440 -0.3289 42844TIP3 H285107 3.085 3.965 1.425 -1.2208 1.4845 0.0722 42845TIP3 OH285108 11.459 0.897 2.430 -0.2489 -0.5336 -0.3704 42845TIP3 H185109 11.483 0.923 2.342 -2.7075 0.7183 -0.7483 42845TIP3 H285110 11.535 0.920 2.484 0.9300 -0.4915 -1.9836 42846TIP3 OH285111 5.491 11.295 3.072 -0.0366 0.1279 0.2882 42846TIP3 H185112 5.497 11.316 3.165 -0.2638 -1.6345 0.7457 42846TIP3 H285113 5.581 11.275 3.046 0.4135 2.7562 -0.4911 42847TIP3 OH285114 6.964 7.743 1.893 -0.0861 0.4415 -0.3203 42847TIP3 H185115 6.951 7.655 1.859 0.8118 0.7252 -1.4436 42847TIP3 H285116 6.880 7.786 1.878 -0.7024 -0.3558 0.7149 42848TIP3 OH285117 8.764 9.157 9.402 0.0946 0.2074 -0.1366 42848TIP3 H185118 8.846 9.126 9.442 0.6332 0.6316 -0.8927 42848TIP3 H285119 8.713 9.078 9.387 -0.1084 0.0271 1.3410 42849TIP3 OH285120 2.539 10.114 11.322 0.5028 -0.0508 0.0845 42849TIP3 H185121 2.599 10.138 11.392 -0.6316 -0.0615 1.0906 42849TIP3 H285122 2.559 10.175 11.251 0.9674 0.6544 0.8057 42850TIP3 OH285123 1.452 11.004 1.045 0.0501 -0.2796 -0.1073 42850TIP3 H185124 1.404 10.970 0.969 0.0597 -1.9987 0.6163 42850TIP3 H285125 1.390 10.996 1.117 0.6718 -0.3896 0.4152 42851TIP3 OH285126 9.993 8.025 10.233 0.3846 -0.4002 0.1596 42851TIP3 H185127 9.997 8.120 10.249 -1.1116 -0.4197 0.7738 42851TIP3 H285128 9.998 7.986 10.320 0.8205 -0.8908 -0.0825 42852TIP3 OH285129 2.539 10.939 1.566 -0.6531 -0.4886 0.4268 42852TIP3 H185130 2.523 10.909 1.655 -2.1194 0.3078 0.4617 42852TIP3 H285131 2.513 10.865 1.510 -0.9966 -0.5113 0.6166 42853TIP3 OH285132 1.707 10.384 11.990 -0.1809 0.4650 0.4205 42853TIP3 H185133 1.678 10.314 12.048 0.4228 0.6167 0.9211 42853TIP3 H285134 1.641 10.452 12.000 -1.0645 -0.2306 -0.4821 42854TIP3 OH285135 1.293 4.580 2.071 0.3402 0.0189 0.1997 42854TIP3 H185136 1.358 4.556 2.137 0.3135 -0.7628 -0.0534 42854TIP3 H285137 1.279 4.500 2.021 0.8244 0.7493 -1.1581 42855TIP3 OH285138 5.319 4.756 9.444 -0.0172 0.4148 0.4657 42855TIP3 H185139 5.397 4.702 9.456 0.9728 1.9814 1.5485 42855TIP3 H285140 5.260 4.730 9.514 -1.3522 -2.0782 -1.4290 42856TIP3 OH285141 9.815 6.945 9.149 0.0546 0.2165 -0.4862 42856TIP3 H185142 9.816 6.855 9.117 -0.5706 -0.3387 0.9296 42856TIP3 H285143 9.817 6.936 9.244 1.0566 1.7434 -0.3358 42857TIP3 OH285144 1.249 7.144 4.207 0.3515 -0.0045 0.2750 42857TIP3 H185145 1.253 7.051 4.183 1.0158 -0.1075 0.7470 42857TIP3 H285146 1.199 7.146 4.288 0.6489 0.0111 0.4574 42858TIP3 OH285147 10.031 8.296 10.409 -1.0361 0.0536 0.0809 42858TIP3 H185148 10.064 8.286 10.498 0.3752 -2.6139 -0.6093 42858TIP3 H285149 9.942 8.329 10.420 -0.6615 0.4943 2.4108 42859TIP3 OH285150 2.444 9.505 3.902 0.3809 -0.2565 0.2733 42859TIP3 H185151 2.459 9.600 3.903 1.8719 -0.4358 -1.2170 42859TIP3 H285152 2.360 9.494 3.946 1.0615 1.5687 2.2082 42860TIP3 OH285153 11.584 3.851 1.087 -0.2044 -0.0601 0.2022 42860TIP3 H185154 11.544 3.887 1.167 0.6223 -0.6501 0.9106 42860TIP3 H285155 11.534 3.771 1.069 -0.8694 0.4621 -0.3144 42861TIP3 OH285156 6.741 7.068 4.202 0.4513 0.1248 0.0483 42861TIP3 H185157 6.729 6.982 4.161 1.6940 -0.1889 0.3020 42861TIP3 H285158 6.745 7.049 4.296 0.9808 0.4214 0.0890 42862TIP3 OH285159 8.501 5.284 2.788 0.3576 0.2467 0.0358 42862TIP3 H185160 8.573 5.347 2.796 0.3112 0.3002 0.0322 42862TIP3 H285161 8.544 5.199 2.787 0.4667 0.3045 -0.5446 42863TIP3 OH285162 0.994 0.733 13.476 0.4360 -0.1494 -0.5671 42863TIP3 H185163 1.035 0.747 13.561 3.1592 -0.5886 -1.7203 42863TIP3 H285164 0.975 0.821 13.443 -0.0008 0.0454 0.1899 42864TIP3 OH285165 6.929 0.586 4.384 0.8819 -0.1181 -0.9635 42864TIP3 H185166 6.954 0.615 4.296 -1.8224 0.8637 -1.4838 42864TIP3 H285167 6.999 0.619 4.440 1.4477 1.3184 -2.4389 42865TIP3 OH285168 8.060 10.215 3.054 -0.0510 0.0497 0.1735 42865TIP3 H185169 8.115 10.183 3.126 -1.8191 1.9762 2.5830 42865TIP3 H285170 7.973 10.181 3.074 -0.3800 -0.3328 -1.7671 42866TIP3 OH285171 11.539 2.430 4.385 0.0992 0.0042 0.0891 42866TIP3 H185172 11.623 2.474 4.368 0.2576 -0.7369 -1.1466 42866TIP3 H285173 11.564 2.346 4.424 -0.1468 0.3489 1.0244 42867TIP3 OH285174 5.685 2.137 1.455 -0.1158 0.3450 0.1546 42867TIP3 H185175 5.653 2.207 1.512 -2.5854 0.9704 -1.8069 42867TIP3 H285176 5.619 2.131 1.385 2.0055 -1.3053 -1.8753 42868TIP3 OH285177 8.966 9.914 4.462 0.9825 0.2572 0.8847 42868TIP3 H185178 8.948 9.852 4.533 0.9577 -0.7588 0.0139 42868TIP3 H285179 8.951 9.864 4.382 1.0754 1.3669 0.1547 42869TIP3 OH285180 7.292 6.874 12.497 0.5929 -0.0557 -0.0815 42869TIP3 H185181 7.236 6.943 12.464 -1.7527 -1.9042 -0.2337 42869TIP3 H285182 7.251 6.846 12.579 1.5806 -1.1442 0.0815 42870TIP3 OH285183 6.097 6.906 4.251 0.2841 -0.3717 -0.4401 42870TIP3 H185184 6.090 6.811 4.258 -2.0521 -0.2631 -0.6341 42870TIP3 H285185 6.032 6.940 4.312 1.7370 1.1657 0.3540 42871TIP3 OH285186 8.489 6.294 3.770 0.2313 0.2381 0.2286 42871TIP3 H185187 8.461 6.375 3.727 -0.1661 0.2985 0.5887 42871TIP3 H285188 8.503 6.319 3.861 -0.6742 -0.2606 0.5198 42872TIP3 OH285189 10.551 9.739 9.370 -0.3811 -0.4340 0.1426 42872TIP3 H185190 10.594 9.692 9.298 0.9568 1.7280 -0.5499 42872TIP3 H285191 10.613 9.807 9.395 -2.0127 0.6541 1.4619 42873TIP3 OH285192 3.390 7.580 2.186 0.3960 -0.0072 -0.0373 42873TIP3 H185193 3.338 7.512 2.144 -0.1879 2.0667 -3.0537 42873TIP3 H285194 3.326 7.636 2.230 0.6014 -0.0379 0.3017 42874TIP3 OH285195 4.537 0.861 3.552 -0.0840 -0.1725 0.1936 42874TIP3 H185196 4.458 0.878 3.500 -0.0800 0.1134 0.2805 42874TIP3 H285197 4.504 0.829 3.636 -0.0742 -1.9121 -0.4076 42875TIP3 OH285198 10.835 8.103 4.479 0.2995 0.6919 -0.2615 42875TIP3 H185199 10.805 8.091 4.569 -0.6349 0.6066 -0.5783 42875TIP3 H285200 10.872 8.018 4.455 -2.3831 -0.3356 -1.0339 42876TIP3 OH285201 10.266 3.820 12.140 -0.2624 -0.1992 -0.3397 42876TIP3 H185202 10.352 3.862 12.127 0.9311 -2.1409 0.7838 42876TIP3 H285203 10.207 3.892 12.162 1.1101 1.1716 -0.9516 42877TIP3 OH285204 6.774 4.935 3.223 -0.1602 -0.5927 0.0055 42877TIP3 H185205 6.856 4.923 3.272 0.4472 -1.0386 -1.0815 42877TIP3 H285206 6.802 4.942 3.131 -1.4314 -2.0614 -0.5438 42878TIP3 OH285207 2.882 5.278 4.156 0.6880 -0.0079 0.2979 42878TIP3 H185208 2.962 5.285 4.208 -0.3210 -1.2023 2.1039 42878TIP3 H285209 2.889 5.193 4.112 1.4038 0.8694 -1.3515 42879TIP3 OH285210 7.363 9.622 2.724 0.2743 -0.2713 0.1809 42879TIP3 H185211 7.390 9.606 2.634 -0.8939 -0.2945 -0.1895 42879TIP3 H285212 7.279 9.575 2.732 0.8284 -1.0781 1.5747 42880TIP3 OH285213 2.701 2.959 2.439 -0.3100 0.8797 0.4546 42880TIP3 H185214 2.708 2.995 2.527 -1.1807 -1.0150 1.3472 42880TIP3 H285215 2.768 2.891 2.434 -0.9882 0.2114 0.0691 42881TIP3 OH285216 10.547 4.637 3.108 0.1345 -0.0933 0.4266 42881TIP3 H185217 10.504 4.596 3.184 0.1896 -0.4129 0.2864 42881TIP3 H285218 10.478 4.643 3.042 0.3396 -0.7546 0.1442 42882TIP3 OH285219 8.376 2.825 13.159 1.0222 -0.1918 0.0783 42882TIP3 H185220 8.469 2.806 13.159 1.2644 0.8741 -0.4648 42882TIP3 H285221 8.361 2.867 13.074 0.6662 2.3970 1.3245 42883TIP3 OH285222 9.443 11.403 3.127 -0.1488 0.1295 -0.4892 42883TIP3 H185223 9.374 11.369 3.183 -0.8246 2.4710 0.2227 42883TIP3 H285224 9.397 11.445 3.054 0.6330 -0.4673 -1.3543 42884TIP3 OH285225 2.272 1.420 4.190 0.3693 -0.0535 -0.2036 42884TIP3 H185226 2.347 1.381 4.235 0.4244 -1.1259 -1.1895 42884TIP3 H285227 2.305 1.505 4.159 0.7058 0.1469 0.6689 42885TIP3 OH285228 10.274 11.537 4.493 0.0468 0.4268 -0.3441 42885TIP3 H185229 10.252 11.560 4.583 -0.3882 -1.1416 -0.0216 42885TIP3 H285230 10.310 11.449 4.498 -1.1074 -0.1754 -1.8350 42886TIP3 OH285231 5.826 10.902 4.303 -0.0255 -0.1183 -0.0904 42886TIP3 H185232 5.896 10.943 4.252 0.0323 0.3544 0.3689 42886TIP3 H285233 5.833 10.941 4.390 0.7606 -1.9311 0.7048 42887TIP3 OH285234 7.163 7.881 0.117 -0.8164 -0.0333 -0.2627 42887TIP3 H185235 7.258 7.883 0.131 -1.0689 -0.2133 1.7396 42887TIP3 H285236 7.137 7.793 0.142 -1.6643 0.4010 0.4210 42888TIP3 OH285237 3.130 9.371 3.258 0.5365 -0.4444 0.0342 42888TIP3 H185238 3.146 9.277 3.268 1.3001 -0.2232 0.9950 42888TIP3 H285239 3.202 9.413 3.305 -0.3920 0.6158 0.5514 42889TIP3 OH285240 8.839 5.393 0.349 0.5093 0.6292 0.3207 42889TIP3 H185241 8.921 5.358 0.384 0.2879 0.6523 0.8749 42889TIP3 H285242 8.863 5.431 0.265 1.1733 1.1278 0.7272 42890TIP3 OH285243 7.223 10.373 0.890 0.2480 0.4651 -0.0730 42890TIP3 H185244 7.213 10.290 0.845 0.1628 0.7470 -0.5792 42890TIP3 H285245 7.263 10.432 0.825 0.5354 0.7501 0.3538 42891TIP3 OH285246 5.369 11.406 4.570 -0.3784 -0.7307 0.0144 42891TIP3 H185247 5.299 11.387 4.632 -0.5233 -1.0962 -0.2566 42891TIP3 H285248 5.449 11.402 4.623 -0.6496 1.1332 0.6315 42892TIP3 OH285249 7.839 5.901 0.364 0.4117 0.2701 0.4952 42892TIP3 H185250 7.748 5.885 0.391 -0.0960 3.0622 0.7142 42892TIP3 H285251 7.850 5.848 0.285 -1.8699 0.8810 -0.3085 42893TIP3 OH285252 0.937 0.840 0.559 0.3577 0.9734 -0.6006 42893TIP3 H185253 0.865 0.779 0.545 -0.4169 1.6316 0.4148 42893TIP3 H285254 1.012 0.784 0.579 -0.1857 0.3302 -0.3405 42894TIP3 OH285255 4.819 7.244 10.835 -0.3080 -0.1031 0.2980 42894TIP3 H185256 4.742 7.229 10.888 -0.1247 0.0138 0.6020 42894TIP3 H285257 4.871 7.164 10.843 1.0754 0.9333 2.6064 42895TIP3 OH285258 5.404 7.091 0.117 -0.7423 -0.0163 0.3158 42895TIP3 H185259 5.321 7.102 0.071 -0.5010 -1.0151 -0.3978 42895TIP3 H285260 5.382 7.101 0.209 -2.1353 -2.5940 0.3429 42896TIP3 OH285261 4.852 3.364 1.929 -0.0877 -0.6806 -0.6108 42896TIP3 H185262 4.928 3.418 1.950 0.3897 -1.2894 -0.7680 42896TIP3 H285263 4.790 3.426 1.891 -1.1188 0.5399 2.7099 42897TIP3 OH285264 5.513 2.003 4.335 0.2317 0.6015 0.0246 42897TIP3 H185265 5.603 2.031 4.352 0.6815 -1.1919 0.8196 42897TIP3 H285266 5.496 2.028 4.245 1.5575 0.8919 -0.1635 42898TIP3 OH285267 8.683 2.179 13.084 -0.5615 0.0050 0.1879 42898TIP3 H185268 8.647 2.249 13.029 2.7827 3.5843 2.0460 42898TIP3 H285269 8.757 2.145 13.034 1.2386 1.8513 1.4643 42899TIP3 OH285270 8.762 6.370 4.324 -0.5798 -0.0014 -0.4925 42899TIP3 H185271 8.809 6.387 4.406 1.7236 0.6202 -1.8572 42899TIP3 H285272 8.680 6.331 4.352 -1.0953 2.6392 2.2648 42900TIP3 OH285273 4.743 3.279 3.839 -0.6520 0.2730 0.4324 42900TIP3 H185274 4.828 3.235 3.840 -0.1864 1.1662 1.2781 42900TIP3 H285275 4.741 3.331 3.920 -1.9696 0.3294 0.3958 42901TIP3 OH285276 5.869 6.791 10.968 0.7023 -0.3346 0.7375 42901TIP3 H185277 5.855 6.706 10.926 1.3166 -1.4496 2.6899 42901TIP3 H285278 5.787 6.839 10.952 1.1344 -0.4243 -2.2132 42902TIP3 OH285279 11.605 3.358 1.236 -0.0196 0.5798 -0.6307 42902TIP3 H185280 11.634 3.399 1.317 -2.5494 0.8381 0.2025 42902TIP3 H285281 11.628 3.421 1.168 2.6395 0.1201 -0.2844 42903TIP3 OH285282 8.549 4.010 1.546 -0.0602 0.1663 0.1355 42903TIP3 H185283 8.478 4.057 1.589 -0.4925 -0.7604 0.4864 42903TIP3 H285284 8.507 3.933 1.508 1.0260 -1.6659 2.3376 42904TIP3 OH285285 2.722 1.591 2.860 0.0989 0.0913 0.0010 42904TIP3 H185286 2.788 1.655 2.884 -0.8191 0.8843 0.4784 42904TIP3 H285287 2.756 1.507 2.893 1.0192 0.4149 -0.0977 42905TIP3 OH285288 11.394 6.131 0.529 -0.1885 0.2127 0.0549 42905TIP3 H185289 11.369 6.215 0.568 -0.4320 0.5459 -0.8037 42905TIP3 H285290 11.478 6.148 0.487 -0.0790 -0.0653 0.1593 42906TIP3 OH285291 6.530 7.017 13.479 -0.3005 -0.1278 0.2704 42906TIP3 H185292 6.606 6.993 13.426 -0.4904 -0.6107 0.2111 42906TIP3 H285293 6.550 7.105 13.511 1.0932 -0.9075 1.7114 42907TIP3 OH285294 10.288 3.011 4.867 0.3206 -0.1076 -0.1909 42907TIP3 H185295 10.248 3.040 4.785 0.2832 1.8783 0.4731 42907TIP3 H285296 10.249 3.067 4.933 0.9453 -1.1370 1.0862 42908TIP3 OH285297 7.291 1.435 13.525 1.0343 0.2030 -0.0044 42908TIP3 H185298 7.287 1.530 13.531 -0.7105 0.1414 0.2564 42908TIP3 H285299 7.204 1.405 13.551 0.9601 -1.3926 -1.8503 42909TIP3 OH285300 5.729 11.303 2.927 -0.2212 -0.2254 -0.3475 42909TIP3 H185301 5.771 11.313 2.841 -0.0009 0.8533 -0.1369 42909TIP3 H285302 5.735 11.390 2.966 -1.4773 -0.3762 0.2388 42910TIP3 OH285303 11.620 8.722 2.539 -0.4740 -0.0107 -0.1771 42910TIP3 H185304 11.587 8.661 2.605 -0.4012 -0.0683 -0.1941 42910TIP3 H285305 11.652 8.667 2.468 -0.8061 0.0579 -0.3837 42911TIP3 OH285306 11.435 7.849 0.805 -0.1163 -0.6644 0.6112 42911TIP3 H185307 11.480 7.900 0.738 1.7241 -1.2170 1.3607 42911TIP3 H285308 11.427 7.761 0.767 1.6857 -1.1988 1.3794 42912TIP3 OH285309 6.361 1.118 0.528 0.6406 -0.2970 -0.1395 42912TIP3 H185310 6.286 1.152 0.576 -0.2897 1.6840 -2.7479 42912TIP3 H285311 6.434 1.174 0.555 -0.0556 1.3686 -1.5325 42913TIP3 OH285312 8.154 9.741 4.653 -0.3602 -1.1356 -0.5870 42913TIP3 H185313 8.089 9.796 4.609 -1.8190 -2.9661 -0.8318 42913TIP3 H285314 8.230 9.744 4.596 -1.1594 -1.0768 -1.6920 42914TIP3 OH285315 5.087 9.467 10.830 -0.0261 -0.2154 0.1971 42914TIP3 H185316 5.062 9.456 10.738 -2.6296 0.1183 0.7849 42914TIP3 H285317 5.167 9.519 10.827 -1.6782 2.5285 -1.8895 42915TIP3 OH285318 9.721 7.481 1.490 0.0075 -0.0535 0.3858 42915TIP3 H185319 9.719 7.574 1.514 0.0977 -0.4566 2.0242 42915TIP3 H285320 9.724 7.482 1.394 -0.1245 1.6289 0.3658 42916TIP3 OH285321 8.251 3.887 13.522 -0.1456 -0.0547 -0.1851 42916TIP3 H185322 8.180 3.832 13.491 -0.2776 0.7584 -1.4225 42916TIP3 H285323 8.318 3.880 13.454 0.1334 0.7103 0.0007 42917TIP3 OH285324 3.947 8.290 13.111 0.4777 -0.0533 0.2610 42917TIP3 H185325 3.876 8.350 13.086 1.1749 0.9418 0.6038 42917TIP3 H285326 3.916 8.203 13.084 -0.4875 0.4781 -0.3936 42918TIP3 OH285327 5.731 8.889 11.478 0.2922 0.0841 0.8122 42918TIP3 H185328 5.689 8.835 11.412 -0.5060 0.9442 0.5856 42918TIP3 H285329 5.812 8.843 11.500 -1.1356 -2.1181 1.8935 42919TIP3 OH285330 9.124 8.548 13.438 0.1707 0.0659 0.4139 42919TIP3 H185331 9.068 8.574 13.512 1.8364 -0.5867 1.9626 42919TIP3 H285332 9.106 8.455 13.427 0.3917 0.0223 0.4229 42920TIP3 OH285333 3.509 10.773 0.001 -0.5686 0.0060 0.0005 42920TIP3 H185334 3.483 10.720 0.076 -2.1374 -0.7253 -0.9921 42920TIP3 H285335 3.426 10.794 -0.043 0.1334 2.0626 -0.4657 42921TIP3 OH285336 9.576 10.817 3.135 -0.2839 -0.1237 0.0428 42921TIP3 H185337 9.543 10.904 3.115 -0.3126 -0.0540 0.3776 42921TIP3 H285338 9.544 10.799 3.224 2.3725 0.8547 1.3046 42922TIP3 OH285339 11.155 7.275 13.444 0.6090 0.2182 0.2532 42922TIP3 H185340 11.078 7.332 13.430 -0.0726 -0.8785 -0.6360 42922TIP3 H285341 11.182 7.250 13.356 0.8701 -0.8584 0.6237 42923TIP3 OH285342 8.939 0.714 3.480 -0.1028 -0.2161 0.3013 42923TIP3 H185343 8.971 0.697 3.569 0.7138 -1.8070 -0.2492 42923TIP3 H285344 8.845 0.726 3.491 -0.0840 -0.8107 1.3480 42924TIP3 OH285345 6.037 1.840 1.323 0.2941 -0.0221 -0.1073 42924TIP3 H185346 6.010 1.815 1.234 0.9150 -1.5940 0.1151 42924TIP3 H285347 5.990 1.922 1.340 0.3581 0.4371 -1.9663 42925TIP3 OH285348 7.894 9.548 10.681 -0.4996 0.1263 0.1865 42925TIP3 H185349 7.933 9.469 10.720 1.3739 0.9460 0.1188 42925TIP3 H285350 7.963 9.614 10.690 -0.4939 0.7452 -3.1972 42926TIP3 OH285351 4.336 6.772 0.732 0.3874 0.5922 -0.2459 42926TIP3 H185352 4.428 6.745 0.734 0.3745 0.5665 0.4415 42926TIP3 H285353 4.301 6.742 0.816 -0.3862 0.1417 -0.7235 42927TIP3 OH285354 5.631 8.949 11.011 0.5905 -0.3907 0.2987 42927TIP3 H185355 5.682 8.969 10.932 -0.7864 -0.0139 -0.5244 42927TIP3 H285356 5.608 8.857 11.002 0.1643 -0.2687 0.0801 42928TIP3 OH285357 8.924 8.511 11.350 0.1699 0.0248 0.1106 42928TIP3 H185358 8.954 8.447 11.286 1.9112 2.4876 -1.7209 42928TIP3 H285359 8.996 8.518 11.413 0.0472 0.2533 0.2304 42929TIP3 OH285360 11.011 1.877 3.477 0.1987 0.7258 -0.0672 42929TIP3 H185361 11.057 1.797 3.455 -1.3037 0.2176 -1.6204 42929TIP3 H285362 10.928 1.871 3.429 -1.9161 1.1707 3.2250 42930TIP3 OH285363 10.619 6.785 0.967 0.1945 -0.2806 -0.2320 42930TIP3 H185364 10.658 6.863 0.929 -0.1436 0.4289 0.8349 42930TIP3 H285365 10.539 6.771 0.917 0.0811 0.2568 -0.1999 42931TIP3 OH285366 3.878 2.118 2.485 0.2962 -0.1500 0.5681 42931TIP3 H185367 3.917 2.030 2.490 0.0416 -0.3073 -0.0200 42931TIP3 H285368 3.807 2.117 2.548 -0.6917 -0.9006 -0.5173 42932TIP3 OH285369 8.621 10.467 4.738 0.3839 -0.4237 0.5046 42932TIP3 H185370 8.582 10.428 4.660 0.2489 -0.3194 0.5191 42932TIP3 H285371 8.558 10.449 4.808 0.8162 -1.0984 0.7251 42933TIP3 OH285372 7.711 8.155 2.526 0.1671 0.6500 0.5594 42933TIP3 H185373 7.735 8.140 2.434 -0.3613 1.8823 0.2098 42933TIP3 H285374 7.635 8.099 2.540 -0.4271 1.2775 -0.0864 42934TIP3 OH285375 0.146 9.296 1.659 0.8723 -0.4741 -0.2938 42934TIP3 H185376 0.206 9.348 1.604 0.9144 -1.7324 -1.4969 42934TIP3 H285377 0.196 9.277 1.738 1.7967 -0.8364 -0.9463 42935TIP3 OH285378 7.534 0.388 0.980 0.0906 -0.3082 -0.2755 42935TIP3 H185379 7.508 0.316 0.923 1.1454 -1.5110 0.6972 42935TIP3 H285380 7.607 0.430 0.934 -1.5703 1.2370 -1.6237 42936TIP3 OH285381 9.371 11.556 2.886 0.0066 0.2950 0.0920 42936TIP3 H185382 9.363 11.602 2.802 -0.9966 0.3651 0.2132 42936TIP3 H285383 9.411 11.472 2.863 1.9162 1.2206 -0.1228 42937TIP3 OH285384 1.352 10.670 0.281 0.2337 0.5505 -0.3102 42937TIP3 H185385 1.407 10.728 0.333 1.8784 -0.3326 -0.9648 42937TIP3 H285386 1.280 10.725 0.251 0.7410 1.7588 0.5926 42938TIP3 OH285387 6.123 10.878 4.657 -0.0991 0.4064 -0.3455 42938TIP3 H185388 6.092 10.884 4.567 -0.2964 -0.0257 -0.3087 42938TIP3 H285389 6.103 10.963 4.695 -1.4336 0.0718 -0.2607 42939TIP3 OH285390 9.253 6.577 12.878 -0.1922 -0.4788 -0.0267 42939TIP3 H185391 9.235 6.640 12.947 -1.3064 -0.4057 -0.3652 42939TIP3 H285392 9.339 6.541 12.900 -0.7625 -0.8554 1.6844 42940TIP3 OH285393 7.389 0.023 1.372 0.2826 -0.0543 0.0374 42940TIP3 H185394 7.429 0.101 1.409 0.2566 0.3478 -0.7674 42940TIP3 H285395 7.324 -0.004 1.438 -1.1714 1.7874 -0.5395 42941TIP3 OH285396 7.733 0.088 1.608 0.4514 0.0852 0.0674 42941TIP3 H185397 7.735 0.006 1.658 -0.5768 0.1513 0.2327 42941TIP3 H285398 7.661 0.077 1.546 0.2162 0.9147 0.1861 42942TIP3 OH285399 5.299 1.496 3.807 -0.0070 -0.1788 0.4433 42942TIP3 H185400 5.296 1.438 3.730 1.7997 0.4041 -0.1079 42942TIP3 H285401 5.268 1.580 3.775 3.2838 0.8197 -0.4487 42943TIP3 OH285402 5.160 1.187 0.231 0.4677 -0.0983 -0.0420 42943TIP3 H185403 5.215 1.113 0.204 -1.4118 -2.6221 2.4341 42943TIP3 H285404 5.169 1.189 0.327 0.1408 2.7328 0.0099 42944TIP3 OH285405 9.364 8.849 2.817 -0.7626 -0.5378 0.1143 42944TIP3 H185406 9.364 8.799 2.898 0.6837 -0.2550 0.3111 42944TIP3 H285407 9.417 8.796 2.756 -1.4802 -0.5439 -0.5289 42945TIP3 OH285408 11.159 8.714 1.661 -0.2160 -0.2345 0.4181 42945TIP3 H185409 11.088 8.758 1.707 0.3865 -0.9953 2.2242 42945TIP3 H285410 11.207 8.668 1.731 1.9778 0.1714 -0.7302 42946TIP3 OH285411 2.113 8.617 5.417 0.1057 0.3349 -0.1703 42946TIP3 H185412 2.130 8.700 5.461 0.4938 0.4137 -0.4687 42946TIP3 H285413 2.198 8.572 5.416 0.2094 0.5335 -1.2506 42947TIP3 OH285414 7.301 0.444 1.644 0.4179 0.3051 0.5900 42947TIP3 H185415 7.271 0.356 1.667 -0.5843 0.4621 -0.0248 42947TIP3 H285416 7.353 0.473 1.719 -0.9525 -0.0119 1.7092 42948TIP3 OH285417 9.332 2.390 13.293 0.0259 0.0378 0.3304 42948TIP3 H185418 9.395 2.412 13.361 -0.1622 1.8604 -0.0281 42948TIP3 H285419 9.248 2.383 13.338 0.1399 -0.2293 0.4998 42949TIP3 OH285420 7.772 7.191 4.340 0.1586 0.0094 0.6771 42949TIP3 H185421 7.721 7.259 4.384 1.3033 0.9278 0.6369 42949TIP3 H285422 7.833 7.238 4.284 1.5126 -0.9881 1.2254 42950TIP3 OH285423 8.204 9.507 5.018 -0.4658 0.0593 0.0621 42950TIP3 H185424 8.295 9.479 5.020 -0.0962 1.2174 0.3775 42950TIP3 H285425 8.157 9.434 4.979 0.6572 -0.4018 -0.4646 42951TIP3 OH285426 4.898 4.665 2.618 0.0574 0.5119 -0.4824 42951TIP3 H185427 4.836 4.730 2.585 -0.4938 0.5965 0.7031 42951TIP3 H285428 4.902 4.599 2.548 -1.4813 0.4240 -0.5113 42952TIP3 OH285429 9.693 9.387 0.125 -0.5364 -0.0683 -0.0578 42952TIP3 H185430 9.674 9.316 0.187 -0.5962 -0.5694 -0.6443 42952TIP3 H285431 9.651 9.464 0.163 0.0292 -0.2090 0.8947 42953TIP3 OH285432 9.357 10.649 1.934 0.0977 0.1378 -0.3164 42953TIP3 H185433 9.385 10.733 1.971 -1.0934 -0.0838 1.2234 42953TIP3 H285434 9.389 10.583 1.995 -2.9393 -0.1660 1.1448 42954TIP3 OH285435 3.954 5.603 0.353 0.4859 -0.0301 0.0608 42954TIP3 H185436 3.945 5.594 0.258 -1.5394 2.3066 -0.0545 42954TIP3 H285437 3.865 5.600 0.386 0.8973 2.2499 1.5551 42955TIP3 OH285438 1.698 2.940 12.380 -0.3488 -0.3531 0.1980 42955TIP3 H185439 1.749 2.871 12.338 0.2625 -0.7370 1.5275 42955TIP3 H285440 1.623 2.895 12.419 -0.8075 -0.0292 -0.2914 42956TIP3 OH285441 6.209 3.136 0.660 -0.6113 0.2585 -1.5468 42956TIP3 H185442 6.288 3.162 0.612 -0.5545 2.7454 -0.2571 42956TIP3 H285443 6.171 3.219 0.690 -2.5939 -1.0027 -0.3799 42957TIP3 OH285444 1.513 9.002 3.822 -0.0676 -0.0988 -0.0433 42957TIP3 H185445 1.515 9.013 3.917 0.3783 -1.2926 0.1029 42957TIP3 H285446 1.425 9.030 3.796 -0.6181 -0.9344 0.8782 42958TIP3 OH285447 10.703 9.656 3.128 1.0189 0.2832 1.0788 42958TIP3 H185448 10.706 9.732 3.070 0.3592 1.5147 2.6023 42958TIP3 H285449 10.754 9.681 3.204 1.9128 -1.3279 1.0558 42959TIP3 OH285450 2.142 0.971 13.012 0.4154 -0.7664 -0.3200 42959TIP3 H185451 2.076 0.929 12.957 -0.4452 -0.9709 0.8203 42959TIP3 H285452 2.201 0.900 13.038 -1.1533 -1.4258 1.7724 42960TIP3 OH285453 1.340 -0.028 0.863 -0.0828 0.4592 -0.0062 42960TIP3 H185454 1.313 0.050 0.911 1.4492 0.5329 0.8014 42960TIP3 H285455 1.393 0.005 0.790 -1.7967 0.3012 -1.3933 42961TIP3 OH285456 11.341 6.515 3.408 -0.5502 0.2785 -0.2688 42961TIP3 H185457 11.382 6.445 3.459 2.0839 0.2141 -2.2772 42961TIP3 H285458 11.279 6.470 3.351 -0.8297 -0.0712 0.3016 42962TIP3 OH285459 2.856 9.903 3.469 0.0003 0.2913 -0.4382 42962TIP3 H185460 2.789 9.903 3.401 -0.0704 -0.6501 -0.3731 42962TIP3 H285461 2.936 9.875 3.425 0.1412 0.4862 -0.3094 42963TIP3 OH285462 8.150 7.483 4.996 0.5367 -0.8178 0.3885 42963TIP3 H185463 8.188 7.448 4.915 -0.7316 -1.6072 0.1088 42963TIP3 H285464 8.079 7.422 5.018 -0.0465 0.1629 1.3324 42964TIP3 OH285465 2.776 10.305 13.520 -0.1025 0.0611 -0.1303 42964TIP3 H185466 2.823 10.223 13.511 0.8600 0.5590 0.2973 42964TIP3 H285467 2.716 10.306 13.445 1.3999 -0.0335 -1.3852 42965TIP3 OH285468 0.431 4.439 1.730 -0.3500 0.4992 0.4848 42965TIP3 H185469 0.410 4.462 1.639 0.0046 1.5166 0.6492 42965TIP3 H285470 0.519 4.402 1.725 -0.3740 0.4530 0.3957 42966TIP3 OH285471 0.772 3.243 2.434 -0.2091 0.2794 0.0310 42966TIP3 H185472 0.842 3.200 2.484 0.0715 -0.0958 -0.6700 42966TIP3 H285473 0.697 3.184 2.443 -0.2581 0.3803 0.2860 42967TIP3 OH285474 6.835 11.189 2.606 -0.4344 -0.0155 0.3398 42967TIP3 H185475 6.924 11.169 2.577 -0.8749 0.4944 -1.5419 42967TIP3 H285476 6.837 11.283 2.626 -0.1461 -0.3570 2.0372 42968TIP3 OH285477 3.619 8.712 1.834 -0.7847 0.4674 -0.0443 42968TIP3 H185478 3.537 8.666 1.855 -1.0692 0.7803 -0.4497 42968TIP3 H285479 3.640 8.684 1.745 -0.5821 0.5850 -0.0345 42969TIP3 OH285480 6.407 0.444 4.582 -0.2310 -0.3033 -0.2052 42969TIP3 H185481 6.430 0.450 4.490 1.1870 -0.0320 0.1440 42969TIP3 H285482 6.490 0.429 4.627 -0.8988 -0.4601 1.0267 42970TIP3 OH285483 10.633 7.821 4.995 0.3903 0.3626 0.3518 42970TIP3 H185484 10.694 7.895 4.987 0.1325 0.6712 1.1093 42970TIP3 H285485 10.595 7.812 4.908 1.8350 -0.1255 -0.2527 42971TIP3 OH285486 4.964 10.849 5.109 0.1583 -0.1621 0.1713 42971TIP3 H185487 4.978 10.763 5.147 -0.9325 -1.1856 -1.6159 42971TIP3 H285488 4.869 10.863 5.115 0.3344 1.0558 0.6468 42972TIP3 OH285489 5.746 1.049 0.132 0.1555 0.3739 -0.3473 42972TIP3 H185490 5.686 1.094 0.192 1.3503 1.0638 0.3645 42972TIP3 H285491 5.790 0.984 0.187 -0.2557 -0.4475 -0.9723 42973TIP3 OH285492 7.126 9.440 12.713 0.3476 0.1366 0.0765 42973TIP3 H185493 7.180 9.518 12.697 0.6795 0.2722 1.7137 42973TIP3 H285494 7.153 9.379 12.645 1.0484 0.9638 -0.4216 42974TIP3 OH285495 8.476 10.279 9.260 0.9820 -0.3781 -0.0904 42974TIP3 H185496 8.395 10.273 9.210 -0.2211 -2.1340 1.9099 42974TIP3 H285497 8.545 10.265 9.196 -0.3351 -0.1526 -1.6224 42975TIP3 OH285498 8.620 8.687 0.634 0.0586 -0.6382 -0.4279 42975TIP3 H185499 8.639 8.687 0.540 1.8494 -2.7027 -0.1592 42975TIP3 H285500 8.544 8.629 0.642 -0.0956 -0.4621 -0.5984 42976TIP3 OH285501 -0.007 3.585 10.221 0.4892 -0.2354 0.4212 42976TIP3 H185502 0.031 3.500 10.199 1.0946 0.3904 -1.0738 42976TIP3 H285503 -0.023 3.626 10.136 -3.4305 -0.3736 0.9002 42977TIP3 OH285504 10.715 11.043 1.853 0.4577 -0.3119 0.2357 42977TIP3 H185505 10.744 11.053 1.763 -2.2263 -1.6477 -0.8889 42977TIP3 H285506 10.759 10.963 1.884 -0.1141 -0.9721 -0.6107 42978TIP3 OH285507 4.873 10.648 1.162 0.3698 0.1343 0.5916 42978TIP3 H185508 4.926 10.568 1.161 -2.4039 -1.8687 1.0995 42978TIP3 H285509 4.849 10.662 1.071 -1.8417 -1.7118 0.7801 42979TIP3 OH285510 2.615 5.346 0.805 0.5800 -0.2964 -0.2601 42979TIP3 H185511 2.584 5.337 0.895 0.7658 -0.3513 -0.2002 42979TIP3 H285512 2.710 5.333 0.811 0.7428 0.7780 -0.3063 42980TIP3 OH285513 9.507 6.771 9.093 -0.4559 -0.0218 -0.4843 42980TIP3 H185514 9.517 6.834 9.023 -0.0299 0.8345 0.3301 42980TIP3 H285515 9.592 6.727 9.100 0.3487 1.6380 1.1036 42981TIP3 OH285516 8.019 10.434 13.493 -0.0366 -0.0094 -0.0168 42981TIP3 H185517 8.072 10.388 13.559 -0.0224 1.3565 0.9698 42981TIP3 H285518 8.033 10.527 13.512 -4.5979 0.5542 1.9202 42982TIP3 OH285519 1.059 5.074 11.268 0.6640 -0.4105 -0.2511 42982TIP3 H185520 1.122 5.140 11.239 -1.2282 1.7309 0.1778 42982TIP3 H285521 1.005 5.057 11.191 2.3125 -3.0546 -0.9323 42983TIP3 OH285522 9.864 0.398 2.932 0.5447 -0.6528 -0.1569 42983TIP3 H185523 9.952 0.367 2.955 1.5217 -1.2413 -4.0018 42983TIP3 H285524 9.870 0.493 2.939 1.0898 -0.7501 0.8481 42984TIP3 OH285525 9.178 2.106 11.864 -0.4490 0.1830 -0.0484 42984TIP3 H185526 9.108 2.094 11.929 0.0450 -0.1331 0.4318 42984TIP3 H285527 9.255 2.129 11.915 0.1248 -0.7925 -0.4494 42985TIP3 OH285528 4.988 9.933 10.412 0.2527 -0.5087 -0.4699 42985TIP3 H185529 4.897 9.953 10.389 0.2224 -1.1371 -0.9201 42985TIP3 H285530 5.033 10.017 10.408 0.0935 -0.4731 -2.1835 42986TIP3 OH285531 8.705 9.176 4.769 0.0273 -0.3566 0.1385 42986TIP3 H185532 8.792 9.213 4.781 0.6768 -1.3923 -1.1362 42986TIP3 H285533 8.698 9.107 4.835 -0.1400 0.2096 0.7288 42987TIP3 OH285534 9.372 2.748 1.491 0.7664 0.1416 -0.0350 42987TIP3 H185535 9.440 2.687 1.462 -1.0118 -1.2793 -1.4296 42987TIP3 H285536 9.383 2.824 1.432 1.6660 0.3175 0.3360 42988TIP3 OH285537 11.414 7.130 1.948 -0.5430 -0.1766 0.1485 42988TIP3 H185538 11.381 7.206 1.995 0.9937 -0.4454 1.8058 42988TIP3 H285539 11.339 7.071 1.942 -1.9453 1.6676 -1.7763 42989TIP3 OH285540 8.233 5.785 3.220 0.1411 0.0581 -0.0046 42989TIP3 H185541 8.243 5.751 3.132 -2.3772 0.4768 -0.5146 42989TIP3 H285542 8.238 5.708 3.277 -1.2148 -0.6161 -0.7743 42990TIP3 OH285543 4.728 3.384 13.172 -0.4110 -0.3934 -0.2197 42990TIP3 H185544 4.761 3.425 13.092 -0.1686 -0.5158 -0.1855 42990TIP3 H285545 4.682 3.453 13.218 -0.9372 -0.4324 -0.6796 42991TIP3 OH285546 7.915 0.009 13.405 0.5282 0.2538 -0.3998 42991TIP3 H185547 7.846 0.026 13.341 -0.0401 -0.7465 -0.0901 42991TIP3 H285548 7.944 0.095 13.433 -0.3950 0.6998 -0.7654 42992TIP3 OH285549 8.122 6.394 4.353 0.2275 0.4879 0.3004 42992TIP3 H185550 8.103 6.471 4.299 1.2653 -0.5171 -1.6075 42992TIP3 H285551 8.059 6.328 4.325 0.3256 0.1635 0.8263 42993TIP3 OH285552 2.416 10.101 2.004 0.5797 -0.2279 -0.0528 42993TIP3 H185553 2.450 10.044 2.073 -0.3613 -0.8130 -0.0635 42993TIP3 H285554 2.418 10.189 2.042 -1.0263 -0.6776 1.1713 42994TIP3 OH285555 5.757 2.476 1.921 -0.8008 0.1416 -0.0274 42994TIP3 H185556 5.673 2.439 1.891 -1.6174 2.3426 -0.6720 42994TIP3 H285557 5.734 2.530 1.996 0.4001 -0.8206 1.0766 42995TIP3 OH285558 6.109 8.638 4.264 -0.0518 -0.3574 -0.0788 42995TIP3 H185559 6.061 8.622 4.346 -1.0603 0.3146 -0.5148 42995TIP3 H285560 6.190 8.680 4.292 -0.2704 -0.3651 0.6012 42996TIP3 OH285561 8.499 9.193 4.563 -0.3975 -0.4168 0.4497 42996TIP3 H185562 8.563 9.164 4.629 -0.0071 -1.5189 -0.3989 42996TIP3 H285563 8.466 9.276 4.598 2.1916 0.7118 0.4754 42997TIP3 OH285564 5.095 0.341 1.636 -0.6374 -0.2779 -0.0596 42997TIP3 H185565 5.140 0.425 1.628 -1.1662 -0.1643 -2.6208 42997TIP3 H285566 5.111 0.297 1.552 -2.5910 -1.6001 0.1922 42998TIP3 OH285567 3.460 2.285 10.302 -0.4838 0.2331 0.3018 42998TIP3 H185568 3.397 2.302 10.232 0.4092 -0.6123 -0.7707 42998TIP3 H285569 3.538 2.336 10.277 -0.1171 -0.1585 0.6255 42999TIP3 OH285570 10.633 6.690 3.192 -0.2062 -0.1621 -0.3443 42999TIP3 H185571 10.724 6.672 3.213 -0.6268 -1.0888 0.8754 42999TIP3 H285572 10.590 6.604 3.198 -1.5450 0.5598 1.4469 43000TIP3 OH285573 10.619 10.212 2.620 0.2342 0.3199 0.1118 43000TIP3 H185574 10.712 10.223 2.638 0.7810 -1.0431 -1.6197 43000TIP3 H285575 10.594 10.290 2.571 0.9031 -0.1063 -0.9243 43001TIP3 OH285576 6.017 1.661 3.087 -0.4678 -0.0180 0.2625 43001TIP3 H185577 6.070 1.582 3.079 -1.6278 -1.0272 1.9143 43001TIP3 H285578 5.974 1.670 3.002 1.2518 0.0767 -0.6583 43002TIP3 OH285579 7.010 8.959 3.580 0.0384 -0.3466 -0.0857 43002TIP3 H185580 6.954 8.913 3.517 0.3327 0.3004 -0.8288 43002TIP3 H285581 6.964 8.950 3.664 -0.5129 -0.9462 -0.4435 43003TIP3 OH285582 1.295 0.351 3.290 0.0704 -0.1516 -0.1347 43003TIP3 H185583 1.382 0.318 3.312 0.0554 0.9881 1.8683 43003TIP3 H285584 1.307 0.445 3.282 -1.0335 0.0679 0.5718 43004TIP3 OH285585 4.122 10.763 4.203 -0.1897 0.6677 0.0309 43004TIP3 H185586 4.142 10.741 4.112 -1.6534 -0.3262 -0.0816 43004TIP3 H285587 4.190 10.825 4.228 0.5358 0.5683 -1.5798 43005TIP3 OH285588 6.035 9.290 5.386 -0.0887 -0.2814 0.2998 43005TIP3 H185589 5.961 9.242 5.425 0.1894 -0.8190 0.1782 43005TIP3 H285590 6.086 9.320 5.461 -0.3355 -0.0638 0.3809 43006TIP3 OH285591 6.189 10.798 11.845 -0.3026 0.5858 -0.2507 43006TIP3 H185592 6.208 10.877 11.897 -0.6635 0.6144 -0.1637 43006TIP3 H285593 6.195 10.827 11.754 0.7536 0.4412 -0.2423 43007TIP3 OH285594 9.823 8.846 2.688 -0.6533 -0.1791 -0.1412 43007TIP3 H185595 9.883 8.825 2.617 -2.4691 -3.1188 -0.9687 43007TIP3 H285596 9.879 8.875 2.760 1.7176 -2.1296 -1.0756 43008TIP3 OH285597 9.502 6.526 4.196 0.0167 -0.3361 -0.2333 43008TIP3 H185598 9.442 6.526 4.271 -0.5635 0.4379 -0.6787 43008TIP3 H285599 9.589 6.523 4.235 -0.2985 -0.7750 0.4516 43009TIP3 OH285600 0.444 4.194 0.817 -0.3204 -0.1281 0.0332 43009TIP3 H185601 0.467 4.111 0.776 -0.1839 0.2027 -0.5747 43009TIP3 H285602 0.348 4.197 0.814 -0.3230 -0.2408 0.0157 43010TIP3 OH285603 8.817 7.567 4.572 0.7299 0.0740 0.1263 43010TIP3 H185604 8.808 7.642 4.630 0.4850 0.5543 -0.5235 43010TIP3 H285605 8.771 7.496 4.618 -0.5303 0.7612 -0.0403 43011TIP3 OH285606 8.122 9.908 3.921 0.4363 -0.5945 -0.0611 43011TIP3 H185607 8.204 9.948 3.892 0.5570 0.9876 2.2336 43011TIP3 H285608 8.089 9.862 3.843 3.1180 -0.7074 -1.2406 43012TIP3 OH285609 11.225 6.401 2.560 0.4563 -0.2799 -0.3682 43012TIP3 H185610 11.275 6.482 2.557 0.8558 -0.5279 -0.4954 43012TIP3 H285611 11.279 6.341 2.611 0.4146 -0.6356 -0.7358 43013TIP3 OH285612 5.150 1.124 2.231 0.3264 0.0828 0.1469 43013TIP3 H185613 5.186 1.143 2.144 0.0410 0.6531 0.1486 43013TIP3 H285614 5.227 1.109 2.286 0.5176 -0.0193 -0.1446 43014TIP3 OH285615 5.319 9.231 2.612 0.2356 -0.2906 0.1449 43014TIP3 H185616 5.270 9.308 2.586 2.0542 0.2189 -2.2265 43014TIP3 H285617 5.408 9.263 2.629 1.1595 -1.8129 -1.3446 43015TIP3 OH285618 10.581 6.128 3.424 -0.1855 -0.6527 -0.3757 43015TIP3 H185619 10.636 6.205 3.411 0.6138 -0.8188 1.6924 43015TIP3 H285620 10.633 6.070 3.479 -2.0305 -1.2426 0.8593 43016TIP3 OH285621 6.284 6.806 13.440 -0.3806 -0.5993 -0.9858 43016TIP3 H185622 6.365 6.855 13.431 -1.0604 0.4125 -1.8966 43016TIP3 H285623 6.271 6.798 13.535 0.4539 -0.2359 -0.8334 43017TIP3 OH285624 2.894 7.806 4.739 -0.1749 0.0464 -0.3028 43017TIP3 H185625 2.977 7.825 4.782 -0.3216 -0.4668 0.2078 43017TIP3 H285626 2.827 7.844 4.796 -0.2915 0.7036 -0.8504 43018TIP3 OH285627 8.275 1.180 4.657 -0.4254 0.1783 -0.3632 43018TIP3 H185628 8.298 1.088 4.665 -2.4175 -0.4053 -1.0027 43018TIP3 H285629 8.343 1.216 4.600 -0.2607 -1.1245 -1.0206 43019TIP3 OH285630 1.344 7.662 11.662 0.3207 0.2673 -0.1533 43019TIP3 H185631 1.398 7.645 11.739 0.4538 -0.4657 -0.4067 43019TIP3 H285632 1.265 7.703 11.697 -0.6199 -2.0977 0.6379 43020TIP3 OH285633 10.765 6.563 13.589 0.0436 -0.0266 -0.0096 43020TIP3 H185634 10.746 6.488 13.646 2.1040 -1.0301 -0.5591 43020TIP3 H285635 10.768 6.526 13.501 -0.6754 1.0612 -0.5157 43021TIP3 OH285636 8.751 10.249 12.254 -0.5132 -0.0606 0.0488 43021TIP3 H185637 8.829 10.301 12.236 -1.2172 1.0124 0.0277 43021TIP3 H285638 8.701 10.252 12.172 -0.9931 -0.0068 0.3425 43022TIP3 OH285639 2.725 8.015 0.048 -0.5061 0.5201 0.1412 43022TIP3 H185640 2.700 8.097 0.006 -1.4104 0.9786 1.5110 43022TIP3 H285641 2.791 8.039 0.113 0.2175 -0.0478 -0.3573 43023TIP3 OH285642 7.650 2.024 3.580 -0.7983 0.2127 0.2648 43023TIP3 H185643 7.654 2.092 3.513 -1.6765 1.5437 1.5087 43023TIP3 H285644 7.575 1.970 3.554 -0.5516 0.1338 -0.3203 43024TIP3 OH285645 0.034 6.603 11.649 -0.0228 0.1032 -0.3736 43024TIP3 H185646 0.009 6.560 11.567 -0.1082 0.2030 -0.3995 43024TIP3 H285647 -0.027 6.676 11.658 -2.2148 -1.8023 1.4336 43025TIP3 OH285648 1.805 3.101 3.511 0.5734 0.0840 0.2761 43025TIP3 H185649 1.865 3.143 3.450 1.4237 -0.5250 0.6650 43025TIP3 H285650 1.862 3.060 3.577 -0.2739 -0.3401 0.7713 43026TIP3 OH285651 2.320 9.488 12.967 -0.3627 -0.4722 0.2021 43026TIP3 H185652 2.377 9.539 12.909 -0.0794 0.2253 1.0663 43026TIP3 H285653 2.232 9.521 12.949 -0.2225 0.0754 0.4963 43027TIP3 OH285654 3.285 8.145 3.246 0.5364 0.3407 -1.3483 43027TIP3 H185655 3.361 8.107 3.291 0.7346 0.7745 -1.3086 43027TIP3 H285656 3.224 8.072 3.236 -1.0164 0.8250 2.6247 43028TIP3 OH285657 3.508 7.871 1.046 -0.5430 0.4421 0.1267 43028TIP3 H185658 3.459 7.809 1.101 -1.3264 1.6541 0.8305 43028TIP3 H285659 3.517 7.949 1.100 0.9257 0.7646 -0.5393 43029TIP3 OH285660 0.752 10.361 1.615 0.2100 0.2341 0.3874 43029TIP3 H185661 0.791 10.407 1.688 -2.1342 2.8731 0.1414 43029TIP3 H285662 0.814 10.372 1.543 0.9389 0.6609 1.0788 43030TIP3 OH285663 4.529 6.816 4.012 0.1791 -0.0951 -0.4944 43030TIP3 H185664 4.589 6.776 4.074 -0.1126 0.2791 0.0336 43030TIP3 H285665 4.561 6.788 3.926 1.8595 1.1146 -0.2945 43031TIP3 OH285666 0.652 7.630 1.632 0.0437 -0.4439 0.0224 43031TIP3 H185667 0.567 7.605 1.596 0.3996 -2.0728 0.2468 43031TIP3 H285668 0.632 7.703 1.691 -1.0126 -0.0181 -0.8154 43032TIP3 OH285669 1.024 3.240 4.518 -0.1278 0.4363 -0.5223 43032TIP3 H185670 0.932 3.251 4.494 0.2648 2.5291 -1.2290 43032TIP3 H285671 1.033 3.289 4.600 0.2791 -0.1671 -0.1944 43033TIP3 OH285672 7.696 2.576 13.116 0.6455 -0.1199 -0.4682 43033TIP3 H185673 7.786 2.608 13.102 0.6846 -0.3996 -0.8629 43033TIP3 H285674 7.689 2.566 13.211 0.6731 0.9492 -0.3341 43034TIP3 OH285675 5.449 3.159 2.995 -0.4487 -0.0103 0.6522 43034TIP3 H185676 5.496 3.235 3.032 0.8551 -0.5671 0.2171 43034TIP3 H285677 5.435 3.101 3.069 1.0754 -0.5748 0.5502 43035TIP3 OH285678 3.894 9.413 3.848 -0.0546 0.5169 0.4271 43035TIP3 H185679 3.990 9.403 3.851 -0.1284 0.0485 1.5636 43035TIP3 H285680 3.875 9.477 3.916 -0.6476 -0.2452 0.9949 43036TIP3 OH285681 9.555 6.045 3.409 0.1980 0.2387 0.1607 43036TIP3 H185682 9.642 6.054 3.370 0.1283 1.7263 0.2805 43036TIP3 H285683 9.495 6.075 3.340 -0.3544 -1.8222 -0.3336 43037TIP3 OH285684 10.678 3.399 0.960 -0.0316 0.9502 -0.0363 43037TIP3 H185685 10.715 3.381 1.046 0.2547 -0.4035 -0.4165 43037TIP3 H285686 10.586 3.375 0.968 0.3506 -0.7693 -0.5448 43038TIP3 OH285687 10.315 11.117 1.450 -0.4932 -0.6300 0.0914 43038TIP3 H185688 10.295 11.047 1.512 -0.7076 -1.2752 -0.6839 43038TIP3 H285689 10.233 11.165 1.439 -0.1725 0.1698 1.1400 43039TIP3 OH285690 0.075 6.373 12.241 -0.5377 0.2141 0.0273 43039TIP3 H185691 0.063 6.467 12.255 0.3995 0.0822 2.0210 43039TIP3 H285692 0.168 6.364 12.220 -0.3909 -0.3510 0.8690 43040TIP3 OH285693 4.897 2.940 2.220 0.5385 -0.0471 -0.4561 43040TIP3 H185694 4.924 3.002 2.287 -0.6674 0.3084 -0.2760 43040TIP3 H285695 4.892 2.993 2.140 -1.2959 0.3365 -0.1462 43041TIP3 OH285696 8.879 0.407 3.527 -0.2230 -0.2684 0.5769 43041TIP3 H185697 8.882 0.459 3.607 0.5884 0.7405 -0.0815 43041TIP3 H285698 8.813 0.451 3.473 2.3382 1.8532 -1.0871 43042TIP3 OH285699 9.322 9.173 2.064 0.0046 -0.1187 0.3110 43042TIP3 H185700 9.301 9.131 2.147 -0.3621 -1.7120 -0.5544 43042TIP3 H285701 9.241 9.215 2.036 0.3518 1.1741 1.1349 43043TIP3 OH285702 2.074 2.912 3.378 -0.0871 -0.3605 0.7861 43043TIP3 H185703 1.981 2.892 3.388 -0.3313 0.6475 0.6378 43043TIP3 H285704 2.085 2.931 3.285 -0.1931 1.6271 1.1412 43044TIP3 OH285705 10.122 8.829 1.468 -0.1371 -0.5899 0.3052 43044TIP3 H185706 10.170 8.771 1.409 -1.8752 -2.3345 0.4945 43044TIP3 H285707 10.111 8.910 1.419 -0.3106 -1.5092 -1.2160 43045TIP3 OH285708 6.480 2.626 3.980 -0.2976 0.5815 0.1411 43045TIP3 H185709 6.427 2.581 4.045 0.0618 0.3372 0.2685 43045TIP3 H285710 6.438 2.605 3.896 -0.1225 -0.0179 0.1956 43046TIP3 OH285711 3.746 9.825 2.450 0.4798 -0.5364 -0.0790 43046TIP3 H185712 3.660 9.792 2.426 -0.1258 -0.4001 1.7785 43046TIP3 H285713 3.795 9.747 2.478 1.0605 -0.6430 -1.3003 43047TIP3 OH285714 1.614 6.144 1.895 0.7772 -0.0399 0.1848 43047TIP3 H185715 1.670 6.184 1.961 0.9929 1.3202 -0.7820 43047TIP3 H285716 1.577 6.067 1.938 1.3895 0.4672 1.6757 43048TIP3 OH285717 11.582 1.592 4.452 0.0872 0.8387 -0.0543 43048TIP3 H185718 11.592 1.681 4.486 2.1889 0.2349 1.1575 43048TIP3 H285719 11.523 1.549 4.514 -0.5351 1.2354 -0.3620 43049TIP3 OH285720 8.953 5.475 11.816 -0.0531 -0.1080 0.3327 43049TIP3 H185721 8.981 5.432 11.896 0.1287 -1.0922 -0.2318 43049TIP3 H285722 8.926 5.562 11.843 -1.1951 -0.8287 1.6609 43050TIP3 OH285723 8.630 10.030 3.866 0.5650 0.1991 0.4545 43050TIP3 H185724 8.698 10.018 3.800 -0.0213 2.0245 -0.5337 43050TIP3 H285725 8.601 10.120 3.855 -1.6166 -0.3455 1.2423 43051TIP3 OH285726 11.197 5.167 10.204 -0.0686 0.3381 0.3692 43051TIP3 H185727 11.124 5.114 10.174 0.3216 0.5353 -0.9874 43051TIP3 H285728 11.272 5.138 10.152 0.5968 0.8512 1.0005 43052TIP3 OH285729 4.393 4.003 1.714 -0.5942 0.0512 -0.1327 43052TIP3 H185730 4.459 3.935 1.728 -0.0163 0.2516 -1.6816 43052TIP3 H285731 4.365 3.991 1.623 -1.5915 0.9184 0.0474 43053TIP3 OH285732 4.231 2.023 2.616 0.2168 0.1098 0.1181 43053TIP3 H185733 4.260 1.934 2.599 0.3702 0.0869 0.4880 43053TIP3 H285734 4.157 2.013 2.676 1.8485 0.3230 2.2990 43054TIP3 OH285735 2.406 0.374 1.161 -0.4663 0.3967 -1.1363 43054TIP3 H185736 2.361 0.446 1.116 -1.3124 1.9702 1.9227 43054TIP3 H285737 2.499 0.399 1.158 -0.4877 0.3926 -2.0826 43055TIP3 OH285738 8.537 8.773 3.625 -0.0511 0.1774 0.3690 43055TIP3 H185739 8.523 8.774 3.720 -2.2030 0.0229 0.0993 43055TIP3 H285740 8.621 8.818 3.613 -0.6423 1.9330 2.1954 43056TIP3 OH285741 4.854 9.449 4.581 -0.0013 -0.7725 0.2106 43056TIP3 H185742 4.922 9.505 4.619 -1.0087 0.1205 0.7387 43056TIP3 H285743 4.772 9.489 4.608 -0.7808 -2.6896 0.9266 43057TIP3 OH285744 9.912 3.405 2.909 -0.3007 -0.2698 -0.3918 43057TIP3 H185745 10.005 3.394 2.929 -0.4919 -1.6539 -0.1352 43057TIP3 H285746 9.900 3.499 2.899 0.7439 0.1056 1.4825 43058TIP3 OH285747 2.766 5.130 1.638 -0.0597 0.0127 0.1172 43058TIP3 H185748 2.724 5.175 1.711 -1.4451 0.3188 -0.8204 43058TIP3 H285749 2.757 5.037 1.658 2.7783 0.0342 2.0444 43059TIP3 OH285750 5.627 3.380 2.390 0.2102 -0.3296 0.5375 43059TIP3 H185751 5.643 3.292 2.425 1.9080 -1.0005 -1.6761 43059TIP3 H285752 5.708 3.428 2.409 -0.3212 0.4425 0.8603 43060TIP3 OH285753 4.040 2.482 2.232 0.3488 0.4071 0.1294 43060TIP3 H185754 4.012 2.456 2.320 1.7589 -1.5133 0.0657 43060TIP3 H285755 4.001 2.568 2.220 1.1645 1.3334 3.1543 43061TIP3 OH285756 6.006 5.986 2.441 0.1228 0.1084 -0.4749 43061TIP3 H185757 5.929 5.963 2.389 0.1018 0.2739 -0.5172 43061TIP3 H285758 5.975 6.057 2.498 -0.2026 -0.8727 0.6242 43062TIP3 OH285759 6.579 10.821 1.930 -0.0583 -0.5366 -0.2598 43062TIP3 H185760 6.503 10.862 1.971 -0.0117 -0.3363 -0.3740 43062TIP3 H285761 6.547 10.790 1.845 0.4139 1.1104 -1.0734 43063TIP3 OH285762 10.933 4.769 4.381 0.2221 -0.0435 0.6839 43063TIP3 H185763 10.897 4.856 4.392 -1.0040 -0.1198 -1.9328 43063TIP3 H285764 10.872 4.711 4.425 -0.1884 0.2487 0.5032 43064TIP3 OH285765 4.093 8.194 0.486 0.1215 0.0367 -0.4676 43064TIP3 H185766 4.153 8.196 0.560 -0.2915 -2.6183 0.0397 43064TIP3 H285767 4.148 8.215 0.410 1.1505 0.0715 0.2615 43065TIP3 OH285768 10.456 1.983 13.267 0.5935 0.3301 -0.2484 43065TIP3 H185769 10.444 2.046 13.196 2.2240 1.3146 0.3086 43065TIP3 H285770 10.498 2.033 13.337 -0.4410 -0.7541 1.2237 43066TIP3 OH285771 1.879 11.388 1.048 0.0169 0.2498 -0.1101 43066TIP3 H185772 1.829 11.470 1.046 -1.6866 -0.7571 -2.5731 43066TIP3 H285773 1.873 11.360 1.140 -1.1511 1.8066 0.3505 43067TIP3 OH285774 1.263 6.948 0.158 -0.7148 -0.0830 0.2095 43067TIP3 H185775 1.329 6.946 0.227 -0.5033 -0.1239 0.0096 43067TIP3 H285776 1.236 7.039 0.153 -2.6095 -0.4589 2.0908 43068TIP3 OH285777 4.775 8.736 1.106 -0.2731 0.0314 0.0252 43068TIP3 H185778 4.773 8.661 1.166 1.0919 -0.1890 -0.1644 43068TIP3 H285779 4.851 8.787 1.134 -0.8585 1.0491 -0.2093 43069TIP3 OH285780 9.777 1.044 3.410 0.3996 0.4385 0.0086 43069TIP3 H185781 9.772 0.961 3.362 -0.7082 1.3941 -1.6403 43069TIP3 H285782 9.854 1.088 3.374 -0.1675 0.9598 -0.6006 43070TIP3 OH285783 10.844 6.215 4.785 -0.1615 0.1798 -0.5270 43070TIP3 H185784 10.865 6.234 4.876 0.8424 -1.8259 -0.3049 43070TIP3 H285785 10.765 6.267 4.767 -1.2655 -0.5450 1.9189 43071TIP3 OH285786 6.897 10.393 4.366 -0.6403 -0.2965 -0.2215 43071TIP3 H185787 6.830 10.341 4.322 -0.5842 -0.8138 0.2910 43071TIP3 H285788 6.849 10.446 4.430 -0.5146 -1.2089 0.6698 43072TIP3 OH285789 3.857 4.146 12.770 0.3664 -0.1785 -0.1445 43072TIP3 H185790 3.854 4.229 12.817 -0.2914 0.1130 -0.6911 43072TIP3 H285791 3.765 4.120 12.761 0.5148 -0.5010 -0.7845 43073TIP3 OH285792 7.082 5.195 0.106 0.1646 0.1103 -0.2230 43073TIP3 H185793 7.154 5.214 0.166 -0.2547 0.2631 0.2407 43073TIP3 H285794 7.120 5.136 0.041 -0.4881 -3.9221 2.7193 43074TIP3 OH285795 3.925 9.116 5.080 0.0853 -0.2541 0.2312 43074TIP3 H185796 3.946 9.075 5.164 -2.9436 0.5165 1.5206 43074TIP3 H285797 3.864 9.056 5.038 -0.2544 0.4544 -0.3209 43075TIP3 OH285798 11.081 1.300 3.673 -0.0522 -0.4313 0.0351 43075TIP3 H185799 11.141 1.236 3.634 -0.6777 -0.1666 -1.4491 43075TIP3 H285800 11.046 1.349 3.598 -0.5748 0.7827 1.0339 43076TIP3 OH285801 2.303 0.234 2.723 0.0572 -0.3267 0.2006 43076TIP3 H185802 2.343 0.320 2.707 0.3442 -0.5152 -0.1020 43076TIP3 H285803 2.365 0.171 2.687 -0.4474 -0.6324 -0.1511 43077TIP3 OH285804 9.547 1.518 3.975 0.4700 -0.0144 -0.3654 43077TIP3 H185805 9.609 1.590 3.968 1.0094 -0.2222 1.6225 43077TIP3 H285806 9.496 1.537 4.054 0.1915 -1.4868 -0.1594 43078TIP3 OH285807 11.281 10.831 2.034 0.2326 0.3167 -0.6789 43078TIP3 H185808 11.274 10.779 1.954 -0.8675 -2.0274 0.8553 43078TIP3 H285809 11.347 10.786 2.087 -0.9694 0.2529 0.8295 43079TIP3 OH285810 2.260 10.618 3.705 0.1824 -0.0546 -0.1139 43079TIP3 H185811 2.326 10.554 3.677 -1.7096 -1.7512 -0.8540 43079TIP3 H285812 2.281 10.697 3.654 0.4052 -1.2229 -1.9038 43080TIP3 OH285813 6.745 1.951 11.081 -0.1193 -0.1170 0.3675 43080TIP3 H185814 6.777 2.041 11.079 0.8524 -0.4611 0.0184 43080TIP3 H285815 6.656 1.956 11.045 -0.1022 0.7128 0.4380 43081TIP3 OH285816 2.865 10.518 4.014 -0.0640 0.3776 0.6191 43081TIP3 H185817 2.834 10.436 3.976 -1.2210 0.6809 0.8683 43081TIP3 H285818 2.961 10.510 4.014 -0.0694 -0.0971 -1.2610 43082TIP3 OH285819 6.724 6.732 1.593 -0.3034 -0.1236 0.0109 43082TIP3 H185820 6.796 6.779 1.551 -2.0791 4.0203 1.0994 43082TIP3 H285821 6.743 6.738 1.687 -0.6472 -1.6372 0.2068 43083TIP3 OH285822 4.284 9.977 2.753 0.0605 0.3229 0.4907 43083TIP3 H185823 4.356 10.040 2.749 0.5703 -0.2939 -0.2235 43083TIP3 H285824 4.230 9.997 2.677 -0.1003 0.2861 0.5956 43084TIP3 OH285825 11.354 8.264 0.708 -0.1953 -0.0518 -0.3705 43084TIP3 H185826 11.273 8.300 0.745 0.2351 -1.1038 1.7553 43084TIP3 H285827 11.324 8.189 0.656 -0.6866 0.3753 -0.7183 43085TIP3 OH285828 9.101 2.617 1.732 -0.3446 0.4717 0.0429 43085TIP3 H185829 9.106 2.614 1.828 -1.2970 -0.4991 0.0774 43085TIP3 H285830 9.055 2.537 1.708 0.2346 0.5120 -1.2663 43086TIP3 OH285831 7.144 4.464 3.066 -0.0330 0.5065 0.3999 43086TIP3 H185832 7.153 4.439 3.158 1.0809 -1.1202 -0.0967 43086TIP3 H285833 7.231 4.492 3.040 -0.2587 0.6308 -0.2394 43087TIP3 OH285834 1.137 10.219 0.484 -0.2158 0.1478 -0.1708 43087TIP3 H185835 1.191 10.298 0.498 -1.3416 0.5686 2.4621 43087TIP3 H285836 1.175 10.154 0.543 -2.2979 0.3708 1.5480 43088TIP3 OH285837 0.064 0.328 3.120 0.0108 -0.1991 0.3260 43088TIP3 H185838 0.083 0.388 3.049 -1.7435 -2.8380 -2.6492 43088TIP3 H285839 0.127 0.256 3.108 -1.6397 -1.6653 0.0212 43089TIP3 OH285840 7.996 6.135 12.873 0.0973 0.1201 -0.0313 43089TIP3 H185841 7.910 6.163 12.843 0.6349 0.3748 -1.4368 43089TIP3 H285842 7.980 6.056 12.924 -1.0058 0.4273 0.1089 43090TIP3 OH285843 9.201 0.614 13.464 -0.2828 -0.0253 -0.1960 43090TIP3 H185844 9.284 0.575 13.437 -0.2300 0.2516 -0.4423 43090TIP3 H285845 9.225 0.677 13.531 -0.3621 -0.3692 0.1602 43091TIP3 OH285846 5.901 10.405 12.782 0.1553 -0.3064 0.3074 43091TIP3 H185847 5.908 10.375 12.691 0.3708 1.1600 -0.1846 43091TIP3 H285848 5.815 10.445 12.788 0.5984 0.6640 0.3998 43092TIP3 OH285849 1.254 2.522 3.908 -0.0543 0.4950 0.2783 43092TIP3 H185850 1.330 2.510 3.966 0.6789 0.4234 -0.6772 43092TIP3 H285851 1.245 2.617 3.902 0.1809 0.5079 0.1121 43093TIP3 OH285852 6.398 6.541 0.239 0.1494 -0.8444 0.4006 43093TIP3 H185853 6.398 6.470 0.175 -0.2871 -0.6254 0.1506 43093TIP3 H285854 6.484 6.581 0.232 -0.2778 -0.0824 -0.8852 43094TIP3 OH285855 8.860 9.432 4.709 -0.1661 0.1823 -0.0721 43094TIP3 H185856 8.769 9.446 4.735 0.1544 0.7426 0.8009 43094TIP3 H285857 8.908 9.427 4.792 0.7447 1.0013 -0.5216 43095TIP3 OH285858 9.731 5.568 12.878 0.0342 0.3070 -0.1503 43095TIP3 H185859 9.701 5.547 12.967 1.4865 -1.7411 -0.0646 43095TIP3 H285860 9.730 5.663 12.874 1.5780 0.5725 2.7046 43096TIP3 OH285861 4.300 9.410 0.394 0.8089 0.2208 -0.1974 43096TIP3 H185862 4.229 9.475 0.391 0.1399 -0.5400 -1.1079 43096TIP3 H285863 4.365 9.450 0.452 0.0839 1.3788 -0.1367 43097TIP3 OH285864 9.082 0.186 3.679 -0.0982 -0.1320 -0.3970 43097TIP3 H185865 9.059 0.253 3.614 0.1692 0.0095 -0.3474 43097TIP3 H285866 9.067 0.103 3.634 -1.1098 -0.0454 -0.2241 43098TIP3 OH285867 8.932 8.163 1.120 -0.7026 -0.0679 -0.4075 43098TIP3 H185868 9.021 8.132 1.136 -0.5519 0.7894 0.4559 43098TIP3 H285869 8.884 8.084 1.095 0.2308 -0.5820 -0.6214 43099TIP3 OH285870 0.198 9.751 13.251 0.0567 0.3608 0.0616 43099TIP3 H185871 0.209 9.716 13.163 0.6366 -1.1735 0.7184 43099TIP3 H285872 0.283 9.739 13.293 -0.2340 0.9817 0.8655 43100TIP3 OH285873 5.054 8.563 4.808 0.1197 0.6616 -0.1352 43100TIP3 H185874 5.112 8.528 4.740 -1.8611 -0.5721 -1.2747 43100TIP3 H285875 4.971 8.578 4.764 -1.1159 0.2421 1.9157 43101TIP3 OH285876 1.591 9.706 2.407 -0.1406 0.0324 -0.0677 43101TIP3 H185877 1.651 9.748 2.345 0.8830 0.3293 1.0767 43101TIP3 H285878 1.508 9.752 2.396 0.4391 1.0960 -0.1633 43102TIP3 OH285879 3.744 7.148 12.782 -0.2431 -0.8451 0.0076 43102TIP3 H185880 3.791 7.211 12.836 0.5945 1.8154 -3.4885 43102TIP3 H285881 3.651 7.170 12.795 0.0292 1.1712 -1.0710 43103TIP3 OH285882 1.547 10.121 3.920 0.4122 0.7409 -0.4041 43103TIP3 H185883 1.494 10.150 3.846 -1.1890 1.2861 0.8906 43103TIP3 H285884 1.579 10.203 3.958 1.4128 0.4516 -0.6136 43104TIP3 OH285885 10.234 8.130 0.527 -0.7208 -0.0305 0.2455 43104TIP3 H185886 10.291 8.057 0.503 -0.7466 -0.1013 0.3971 43104TIP3 H285887 10.292 8.206 0.526 -0.6032 -0.1139 0.4721 43105TIP3 OH285888 10.912 7.053 10.874 0.0290 0.1156 0.2905 43105TIP3 H185889 10.977 6.987 10.848 0.8153 0.4655 1.3178 43105TIP3 H285890 10.893 7.033 10.966 -2.3573 -0.8140 -0.3370 43106TIP3 OH285891 11.161 9.904 4.543 -0.0204 0.3426 -0.0967 43106TIP3 H185892 11.147 9.899 4.637 -0.6398 -3.1725 -0.2461 43106TIP3 H285893 11.081 9.866 4.505 0.7923 0.4160 -1.9807 43107TIP3 OH285894 1.827 7.403 1.230 -0.4663 0.3659 -0.1561 43107TIP3 H185895 1.847 7.474 1.291 -0.8557 0.1206 0.2598 43107TIP3 H285896 1.732 7.398 1.228 -0.4774 -1.4415 1.3800 43108TIP3 OH285897 10.222 0.121 10.302 0.0595 0.2703 -0.5805 43108TIP3 H185898 10.172 0.135 10.221 0.4556 -2.1096 -1.3184 43108TIP3 H285899 10.162 0.148 10.372 -0.9159 0.7905 -1.5786 43109TIP3 OH285900 9.822 7.042 1.691 -0.3768 0.5815 0.2187 43109TIP3 H185901 9.877 7.120 1.690 0.3089 0.2080 2.3939 43109TIP3 H285902 9.786 7.036 1.603 -0.0721 3.0728 -0.1402 43110TIP3 OH285903 4.762 8.574 13.321 0.2166 -0.1261 -0.0172 43110TIP3 H185904 4.742 8.482 13.338 -1.8600 0.3844 0.5097 43110TIP3 H285905 4.686 8.622 13.351 0.8801 1.7272 -1.0893 43111TIP3 OH285906 6.405 3.248 12.158 -0.5610 0.2542 0.0303 43111TIP3 H185907 6.434 3.166 12.118 -0.8949 -0.0469 0.3862 43111TIP3 H285908 6.482 3.281 12.204 -0.6556 -0.3164 0.6106 43112TIP3 OH285909 9.143 7.852 4.252 0.7498 0.0181 -0.1641 43112TIP3 H185910 9.224 7.807 4.278 -0.2982 -1.5353 0.5910 43112TIP3 H285911 9.074 7.805 4.299 -0.8172 -0.0745 -2.4051 43113TIP3 OH285912 6.150 7.480 3.877 -0.4641 -0.3111 0.6618 43113TIP3 H185913 6.214 7.477 3.948 -0.7165 -1.8111 0.8666 43113TIP3 H285914 6.185 7.543 3.815 0.4803 -0.0382 1.4593 43114TIP3 OH285915 7.257 8.048 0.999 0.1486 0.0608 -0.1573 43114TIP3 H185916 7.303 8.047 1.082 3.7023 2.7496 -1.8311 43114TIP3 H285917 7.280 7.964 0.958 0.9654 0.0191 0.3672 43115TIP3 OH285918 11.007 5.417 5.234 -0.3729 0.0930 0.3106 43115TIP3 H185919 11.072 5.391 5.300 -0.8818 -2.0685 0.0216 43115TIP3 H285920 10.970 5.499 5.268 1.1286 0.3496 1.4356 43116TIP3 OH285921 11.178 8.919 10.354 0.2900 -0.8424 0.3559 43116TIP3 H185922 11.221 8.836 10.330 -1.2684 -1.0652 -1.9193 43116TIP3 H285923 11.085 8.899 10.353 -0.1871 1.1499 -1.2526 43117TIP3 OH285924 0.313 10.234 1.982 -0.1944 0.4521 -0.2504 43117TIP3 H185925 0.350 10.169 1.923 0.3632 -1.6080 2.2038 43117TIP3 H285926 0.292 10.309 1.926 2.1025 -0.5919 -2.6942 43118TIP3 OH285927 8.730 7.455 12.569 0.5983 0.9730 0.4554 43118TIP3 H185928 8.758 7.532 12.519 -1.3623 0.2365 -2.0153 43118TIP3 H285929 8.668 7.410 12.510 1.0545 -2.0627 2.1074 43119TIP3 OH285930 9.340 10.792 4.533 0.1314 -0.2269 0.3513 43119TIP3 H185931 9.319 10.728 4.601 -0.1740 -0.0956 0.3851 43119TIP3 H285932 9.417 10.838 4.565 -1.1860 1.2312 1.5860 43120TIP3 OH285933 1.126 2.236 4.122 0.3130 -0.0286 -0.3582 43120TIP3 H185934 1.205 2.203 4.079 -0.8578 -1.8994 -1.2087 43120TIP3 H285935 1.097 2.163 4.177 -1.4488 0.2052 -0.9431 43121TIP3 OH285936 8.858 0.041 4.389 0.1539 0.3078 -0.0776 43121TIP3 H185937 8.764 0.032 4.370 0.4884 -0.1921 -1.5771 43121TIP3 H285938 8.897 -0.040 4.356 1.3546 1.2712 -1.1057 43122TIP3 OH285939 8.029 9.060 4.350 -0.4554 0.3879 0.1564 43122TIP3 H185940 8.111 9.018 4.377 -0.5861 -1.2011 -1.6665 43122TIP3 H285941 8.040 9.152 4.374 1.0081 -0.1594 1.8034 43123TIP3 OH285942 8.039 0.448 12.917 -0.0433 1.1288 -0.1435 43123TIP3 H185943 8.030 0.385 12.989 0.6747 -0.5186 -1.4389 43123TIP3 H285944 8.133 0.462 12.910 -0.0595 0.7537 -1.1948 43124TIP3 OH285945 0.192 7.904 4.277 -0.4161 0.2809 -0.3680 43124TIP3 H185946 0.152 7.873 4.196 -0.1219 -1.4848 0.1139 43124TIP3 H285947 0.126 7.961 4.316 -0.7786 0.7195 -1.5654 43125TIP3 OH285948 6.660 3.028 0.357 -0.2643 -0.4180 0.3842 43125TIP3 H185949 6.754 3.042 0.371 -0.8687 3.0198 1.9601 43125TIP3 H285950 6.649 2.933 0.365 2.9405 -0.8597 0.9884 43126TIP3 OH285951 8.115 6.823 4.795 0.5666 0.4903 -0.0942 43126TIP3 H185952 8.101 6.777 4.878 -0.8745 -0.0356 -0.6042 43126TIP3 H285953 8.156 6.906 4.820 -0.8180 0.8054 1.2635 43127TIP3 OH285954 9.271 5.057 1.577 0.5440 -0.4034 0.2070 43127TIP3 H185955 9.314 5.045 1.492 0.2254 -1.3892 0.1706 43127TIP3 H285956 9.341 5.041 1.641 0.9092 0.8359 0.1548 43128TIP3 OH285957 6.232 1.192 0.770 -0.1429 0.1396 -0.3157 43128TIP3 H185958 6.155 1.178 0.826 -0.3934 -1.5244 -1.0085 43128TIP3 H285959 6.256 1.283 0.785 -1.3283 0.2707 1.0769 43129TIP3 OH285960 5.404 9.358 3.838 0.2022 -0.3197 -0.0463 43129TIP3 H185961 5.496 9.385 3.834 0.1295 -0.1999 -1.1682 43129TIP3 H285962 5.364 9.419 3.900 0.3590 1.2546 -1.4218 43130TIP3 OH285963 6.412 10.033 12.527 -0.3520 0.0507 -0.3012 43130TIP3 H185964 6.355 9.969 12.569 1.4461 -1.5707 -0.1726 43130TIP3 H285965 6.413 10.008 12.434 0.6757 -0.4169 -0.1821 43131TIP3 OH285966 9.918 9.515 0.283 0.5463 -0.0264 0.0796 43131TIP3 H185967 9.828 9.491 0.261 0.6283 -0.5411 0.3007 43131TIP3 H285968 9.919 9.611 0.278 -0.3572 0.0727 1.3624 43132TIP3 OH285969 6.740 6.807 2.514 -0.4656 0.4246 -0.2004 43132TIP3 H185970 6.790 6.808 2.595 -0.3367 -0.8441 -0.2466 43132TIP3 H285971 6.672 6.874 2.526 0.3517 1.1535 0.4241 43133TIP3 OH285972 1.466 6.601 9.331 0.4561 0.5406 0.0217 43133TIP3 H185973 1.400 6.657 9.291 -0.1677 0.2991 0.6957 43133TIP3 H285974 1.542 6.658 9.343 0.6568 0.6199 -1.4732 43134TIP3 OH285975 0.631 8.023 2.124 -0.1506 -0.5478 0.1351 43134TIP3 H185976 0.551 8.008 2.173 -0.0841 -0.6589 0.2109 43134TIP3 H285977 0.620 7.971 2.044 -0.8410 0.7071 -0.6057 43135TIP3 OH285978 5.244 9.016 2.240 -0.8008 0.0496 -0.2624 43135TIP3 H185979 5.331 9.026 2.202 -0.0597 -0.5744 1.2024 43135TIP3 H285980 5.251 9.053 2.328 -1.5050 -1.5200 0.5140 43136TIP3 OH285981 7.012 10.800 11.090 0.0151 -0.5631 -0.4790 43136TIP3 H185982 7.031 10.709 11.111 -0.5166 -0.4085 0.8019 43136TIP3 H285983 7.006 10.844 11.175 -0.1348 0.5863 -1.0512 43137TIP3 OH285984 1.532 10.965 4.221 0.2386 0.1874 0.1727 43137TIP3 H185985 1.527 11.017 4.301 -1.4605 0.3743 -0.0243 43137TIP3 H285986 1.441 10.943 4.201 0.6438 0.0188 -1.6226 43138TIP3 OH285987 6.804 9.621 4.888 -0.0371 0.4335 0.1461 43138TIP3 H185988 6.759 9.564 4.951 -0.9592 0.8921 -0.0786 43138TIP3 H285989 6.754 9.702 4.889 0.2515 0.6360 -0.7898 43139TIP3 OH285990 9.242 8.790 4.304 0.1659 -0.2439 -0.3967 43139TIP3 H185991 9.284 8.741 4.375 1.6594 0.9527 -0.4021 43139TIP3 H285992 9.247 8.882 4.331 -0.4738 0.1224 -1.4355 43140TIP3 OH285993 1.175 10.160 2.431 0.7381 0.3716 0.2236 43140TIP3 H185994 1.123 10.239 2.418 1.4948 0.4919 -2.8419 43140TIP3 H285995 1.112 10.088 2.426 0.6845 0.5036 -3.5570 43141TIP3 OH285996 8.388 8.784 4.570 -0.3808 0.0097 -0.2601 43141TIP3 H185997 8.339 8.864 4.555 1.5946 1.5231 0.9051 43141TIP3 H285998 8.426 8.763 4.485 -0.0503 0.9440 -0.3546 43142TIP3 OH285999 11.397 2.030 3.713 -0.4312 0.4104 0.3140 43142TIP3 H186000 11.490 2.048 3.725 -0.7166 1.3258 1.2392 43142TIP3 H286001 11.394 1.941 3.678 0.7418 -0.0767 1.4081 43143TIP3 OH286002 8.849 10.423 3.844 0.4375 -0.5052 -0.0727 43143TIP3 H186003 8.760 10.458 3.848 0.0563 -1.2808 -1.1878 43143TIP3 H286004 8.841 10.342 3.794 1.7967 -0.5163 -0.3243 43144TIP3 OH286005 9.385 8.176 1.091 0.0808 0.4834 -0.8096 43144TIP3 H186006 9.365 8.207 1.180 -2.0209 -0.1060 -1.0200 43144TIP3 H286007 9.300 8.176 1.047 0.6456 -1.7177 -2.0321 43145TIP3 OH286008 11.249 11.598 11.788 0.0300 -0.0315 -0.8067 43145TIP3 H186009 11.186 11.661 11.825 0.8471 0.4179 -0.1373 43145TIP3 H286010 11.194 11.531 11.747 -0.8808 0.5302 -0.5521 43146TIP3 OH286011 5.316 8.862 0.331 0.5562 0.2192 -0.0406 43146TIP3 H186012 5.370 8.921 0.279 0.6512 0.4274 0.2892 43146TIP3 H286013 5.328 8.776 0.290 2.4138 -0.0620 0.9507 43147TIP3 OH286014 7.434 4.952 11.400 -0.8908 -0.5545 -0.4087 43147TIP3 H186015 7.374 4.885 11.368 -3.1004 1.7086 -1.4109 43147TIP3 H286016 7.496 4.966 11.328 0.0332 -1.9437 0.0845 43148TIP3 OH286017 10.756 9.898 2.680 0.1076 0.1279 -0.3645 43148TIP3 H186018 10.839 9.944 2.669 0.1260 -0.1207 -1.2931 43148TIP3 H286019 10.699 9.962 2.723 0.3192 0.8102 -1.0883 43149TIP3 OH286020 1.355 11.176 13.256 0.1397 0.3092 0.3903 43149TIP3 H186021 1.361 11.105 13.319 -1.2137 -0.2311 -0.0347 43149TIP3 H286022 1.298 11.241 13.298 -1.6334 -0.5128 -0.6109 43150TIP3 OH286023 4.706 8.147 4.326 -0.5086 -0.1007 -0.1978 43150TIP3 H186024 4.776 8.120 4.385 0.7477 2.9852 -0.0447 43150TIP3 H286025 4.631 8.165 4.383 -0.6221 -0.9767 -0.0612 43151TIP3 OH286026 3.654 6.579 0.798 -0.3255 -0.2555 0.4369 43151TIP3 H186027 3.725 6.619 0.748 -0.5220 1.0736 1.1599 43151TIP3 H286028 3.681 6.587 0.889 -0.2590 -2.0702 0.6111 43152TIP3 OH286029 10.829 0.353 0.979 0.7388 -0.3731 -0.2581 43152TIP3 H186030 10.861 0.413 1.048 -0.4789 0.3506 -0.2927 43152TIP3 H286031 10.754 0.310 1.018 0.8683 -0.9903 -0.6747 43153TIP3 OH286032 3.409 2.783 4.067 -0.0054 0.3962 -0.2375 43153TIP3 H186033 3.321 2.819 4.057 -0.3181 0.0016 0.9696 43153TIP3 H286034 3.405 2.731 4.147 0.3573 -2.5617 -2.0247 43154TIP3 OH286035 9.805 11.315 11.760 -0.1122 0.0043 0.5989 43154TIP3 H186036 9.761 11.380 11.705 -0.4362 -0.9740 -0.3353 43154TIP3 H286037 9.736 11.258 11.792 0.4578 -2.6832 -2.3837 43155TIP3 OH286038 8.875 2.845 13.514 0.3417 -0.1092 -0.2462 43155TIP3 H186039 8.827 2.807 13.588 1.3365 -0.4463 0.2519 43155TIP3 H286040 8.863 2.939 13.524 -0.4113 -0.2008 -0.2665 43156TIP3 OH286041 0.881 1.711 4.058 -0.0589 0.1677 -0.3755 43156TIP3 H186042 0.809 1.657 4.091 0.0264 -0.2818 -0.9178 43156TIP3 H286043 0.872 1.794 4.105 -1.7532 0.6218 -1.4129 43157TIP3 OH286044 5.813 3.383 9.329 -0.9238 0.2690 -0.1787 43157TIP3 H186045 5.878 3.453 9.324 -1.0229 0.3415 -0.5261 43157TIP3 H286046 5.820 3.349 9.418 -0.6554 0.5111 -0.1068 43158TIP3 OH286047 9.015 9.646 4.539 -0.0131 0.5753 0.1841 43158TIP3 H186048 9.109 9.629 4.530 -0.3160 0.0138 -2.8204 43158TIP3 H286049 8.987 9.588 4.610 1.5795 -0.6425 -0.1240 43159TIP3 OH286050 6.350 3.784 2.434 -0.1524 -0.0961 -0.1139 43159TIP3 H186051 6.415 3.852 2.450 -1.2542 1.6558 -2.4522 43159TIP3 H286052 6.297 3.783 2.514 2.3017 -1.1997 1.6226 43160TIP3 OH286053 5.292 6.770 1.260 1.0815 0.3397 -0.3867 43160TIP3 H186054 5.348 6.724 1.198 -0.2646 -2.1049 0.1166 43160TIP3 H286055 5.204 6.765 1.222 0.5975 0.7842 0.6272 43161TIP3 OH286056 10.483 0.685 2.173 0.7477 0.1203 -0.8549 43161TIP3 H186057 10.434 0.639 2.105 1.0035 -1.8605 0.2403 43161TIP3 H286058 10.573 0.655 2.162 0.5422 -1.5056 1.3020 43162TIP3 OH286059 5.892 9.620 5.134 0.3128 0.3580 -0.4119 43162TIP3 H186060 5.813 9.566 5.144 1.2791 -1.3432 -1.5612 43162TIP3 H286061 5.964 9.562 5.160 1.1402 2.3534 2.1559 43163TIP3 OH286062 11.304 2.301 2.389 -0.0176 0.1983 0.6032 43163TIP3 H186063 11.346 2.215 2.398 0.5005 0.4465 0.6161 43163TIP3 H286064 11.211 2.282 2.375 0.4414 -0.4558 -2.0727 43164TIP3 OH286065 10.340 1.181 0.039 0.5477 -0.1077 -0.5350 43164TIP3 H186066 10.290 1.184 -0.043 -0.1505 -1.0320 -0.1671 43164TIP3 H286067 10.412 1.121 0.021 0.5935 -0.0390 -0.5798 43165TIP3 OH286068 9.912 7.552 1.083 0.2186 -0.5936 -0.4926 43165TIP3 H186069 9.849 7.524 1.149 0.3962 0.4176 0.1409 43165TIP3 H286070 9.947 7.634 1.118 -0.2662 0.4022 -2.2376 43166TIP3 OH286071 0.044 8.127 5.118 -0.2301 0.4074 0.3610 43166TIP3 H186072 0.022 8.217 5.140 0.0713 0.0953 2.0646 43166TIP3 H286073 0.139 8.127 5.104 -0.2794 0.4100 0.0060 43167TIP3 OH286074 0.176 1.331 10.489 -0.4825 0.4539 -0.0324 43167TIP3 H186075 0.168 1.244 10.448 -3.5954 1.4726 -1.9091 43167TIP3 H286076 0.271 1.345 10.497 0.1479 -2.9581 0.1534 43168TIP3 OH286077 8.840 4.603 2.531 0.0051 0.6894 0.1539 43168TIP3 H186078 8.809 4.574 2.446 -0.1121 1.9538 -0.2584 43168TIP3 H286079 8.803 4.541 2.593 -0.8063 0.3891 -0.6148 43169TIP3 OH286080 4.663 10.740 3.228 0.2714 -0.9533 0.2373 43169TIP3 H186081 4.729 10.803 3.258 0.5204 -1.6018 1.1041 43169TIP3 H286082 4.641 10.689 3.306 -0.2412 -1.6546 -0.3473 43170TIP3 OH286083 11.405 2.051 2.432 0.1987 -0.1506 -0.9185 43170TIP3 H186084 11.336 1.985 2.429 -0.4775 0.4382 0.6750 43170TIP3 H286085 11.480 2.007 2.471 -0.0658 -0.1515 -0.3996 43171TIP3 OH286086 5.945 4.940 0.608 0.1256 -0.2531 -0.4869 43171TIP3 H186087 5.894 4.897 0.677 1.6638 -0.0720 0.8348 43171TIP3 H286088 5.881 4.991 0.558 -1.0900 -0.6935 0.5825 43172TIP3 OH286089 9.462 11.279 10.835 -0.2783 0.1443 0.3770 43172TIP3 H186090 9.523 11.345 10.802 1.2729 -1.9169 -1.1202 43172TIP3 H286091 9.479 11.276 10.929 1.4650 0.1090 0.0943 43173TIP3 OH286092 11.038 0.417 11.676 -0.5494 0.1629 -0.6661 43173TIP3 H186093 10.974 0.433 11.746 0.8366 -2.0654 1.2970 43173TIP3 H286094 11.093 0.495 11.675 -0.7680 0.3522 0.5809 43174TIP3 OH286095 3.255 6.334 2.357 -0.6544 -0.2860 0.2811 43174TIP3 H186096 3.258 6.347 2.262 -1.6372 -1.1734 0.1129 43174TIP3 H286097 3.181 6.388 2.386 0.8927 1.6231 0.8570 43175TIP3 OH286098 1.522 1.857 10.608 -0.1258 -0.3134 -0.4057 43175TIP3 H186099 1.445 1.801 10.616 -0.9732 0.5090 -2.0212 43175TIP3 H286100 1.548 1.877 10.698 0.0003 -2.9452 0.1990 43176TIP3 OH286101 3.100 0.130 3.570 0.9405 0.1881 -0.2948 43176TIP3 H186102 3.014 0.091 3.582 0.9651 -0.0355 -0.8478 43176TIP3 H286103 3.147 0.069 3.514 1.2195 0.6535 -0.5762 43177TIP3 OH286104 3.823 1.859 4.263 -0.0970 0.1450 -0.7056 43177TIP3 H186105 3.784 1.822 4.342 1.5182 1.2066 0.6491 43177TIP3 H286106 3.750 1.864 4.201 -1.5216 -0.2812 0.8496 43178TIP3 OH286107 7.546 8.290 1.638 -0.3277 -0.0593 -0.2572 43178TIP3 H186108 7.599 8.290 1.718 0.2339 1.8286 -0.5820 43178TIP3 H286109 7.463 8.330 1.665 -0.4924 -0.3056 -0.4038 43179TIP3 OH286110 0.607 3.304 9.078 0.0314 0.2600 -0.5309 43179TIP3 H186111 0.613 3.272 9.168 1.7437 -0.3744 -0.8333 43179TIP3 H286112 0.618 3.226 9.024 3.3431 1.0899 -1.2816 43180TIP3 OH286113 9.443 1.235 4.758 -0.0295 0.0933 -0.0629 43180TIP3 H186114 9.525 1.187 4.754 -1.2471 -2.0249 -1.9516 43180TIP3 H286115 9.467 1.326 4.741 1.8483 -0.5915 -1.4165 43181TIP3 OH286116 1.694 7.783 3.793 0.6207 0.4041 0.3746 43181TIP3 H186117 1.676 7.712 3.731 0.6526 0.7007 0.0226 43181TIP3 H286118 1.693 7.862 3.740 1.6135 0.5699 0.5690 43182TIP3 OH286119 10.774 7.630 3.910 -0.7163 -0.0231 -0.3996 43182TIP3 H186120 10.763 7.537 3.928 -1.0610 0.0195 -0.3703 43182TIP3 H286121 10.743 7.673 3.990 -1.0912 0.1319 -0.6268 43183TIP3 OH286122 2.344 9.112 1.330 -0.1447 -0.4165 0.4154 43183TIP3 H186123 2.254 9.143 1.316 -0.7630 -2.5363 -0.8000 43183TIP3 H286124 2.398 9.165 1.272 -1.0183 -0.8825 -0.8583 43184TIP3 OH286125 10.823 7.246 3.051 -0.1125 -0.0883 0.5646 43184TIP3 H186126 10.865 7.221 3.133 1.4423 -1.6427 -0.6440 43184TIP3 H286127 10.884 7.309 3.011 -0.3344 -0.1576 0.1101 43185TIP3 OH286128 8.122 8.355 0.204 0.3788 -0.0063 0.2011 43185TIP3 H186129 8.099 8.315 0.288 0.8809 0.2678 0.4704 43185TIP3 H286130 8.210 8.390 0.216 1.1447 -1.4300 -0.9724 43186TIP3 OH286131 2.678 9.564 13.430 -0.8213 -0.1323 -0.0597 43186TIP3 H186132 2.621 9.502 13.475 1.6756 -2.5719 0.0015 43186TIP3 H286133 2.725 9.512 13.365 0.6118 1.9359 -0.8127 43187TIP3 OH286134 5.312 3.684 1.873 -0.3340 -0.3990 0.4255 43187TIP3 H186135 5.319 3.747 1.944 1.3025 -0.3567 0.2615 43187TIP3 H286136 5.274 3.606 1.913 -1.0339 0.2006 0.9473 43188TIP3 OH286137 7.125 6.829 0.763 0.2580 -0.6023 -1.0677 43188TIP3 H186138 7.095 6.738 0.755 -0.6451 -0.4135 0.0584 43188TIP3 H286139 7.108 6.867 0.677 -1.9655 -0.7483 -0.7370 43189TIP3 OH286140 7.269 7.727 1.196 0.2016 0.3215 0.5528 43189TIP3 H186141 7.276 7.634 1.176 -0.2576 0.2226 0.8291 43189TIP3 H286142 7.311 7.772 1.123 -1.6524 -0.0038 -0.7674 43190TIP3 OH286143 9.500 11.095 3.444 0.3388 -0.5435 -0.1892 43190TIP3 H186144 9.566 11.026 3.430 -0.8866 -1.8813 0.4027 43190TIP3 H286145 9.467 11.114 3.357 1.9025 0.6102 -0.5888 43191TIP3 OH286146 2.977 11.437 9.688 0.2338 -0.1307 0.0895 43191TIP3 H186147 2.887 11.413 9.708 0.0600 0.5121 0.1052 43191TIP3 H286148 2.988 11.418 9.595 0.2697 -0.7656 0.2193 43192TIP3 OH286149 10.330 6.504 11.855 0.4633 0.2949 0.5142 43192TIP3 H186150 10.376 6.435 11.903 -1.4967 -1.6510 -0.2715 43192TIP3 H286151 10.356 6.492 11.764 -0.8351 -0.2728 0.1896 43193TIP3 OH286152 6.742 10.851 0.682 0.4473 -0.0824 0.4002 43193TIP3 H186153 6.771 10.843 0.773 -0.3787 0.1224 0.6936 43193TIP3 H286154 6.651 10.881 0.689 -0.5164 -2.5233 -0.4189 43194TIP3 OH286155 4.157 0.515 2.129 0.2303 0.3746 -0.3519 43194TIP3 H186156 4.169 0.610 2.135 1.8037 0.1923 -0.2249 43194TIP3 H286157 4.190 0.482 2.212 -1.3674 -0.2167 0.0736 43195TIP3 OH286158 8.409 5.269 1.780 0.3042 -0.1036 -0.1124 43195TIP3 H186159 8.325 5.231 1.806 0.3798 -0.4469 -0.3632 43195TIP3 H286160 8.423 5.341 1.841 0.1019 -0.4086 0.2937 43196TIP3 OH286161 7.971 0.227 0.965 -0.5156 -0.1755 0.2778 43196TIP3 H186162 7.894 0.193 0.919 -0.8259 0.0709 0.6119 43196TIP3 H286163 7.937 0.298 1.019 -0.0278 0.0196 0.3264 43197TIP3 OH286164 8.463 7.374 3.372 0.1954 -1.2825 0.1070 43197TIP3 H186165 8.505 7.323 3.302 0.4887 -0.8119 -0.0649 43197TIP3 H286166 8.393 7.422 3.329 1.7969 0.8076 -0.3695 43198TIP3 OH286167 1.557 8.282 9.792 0.2773 -0.5372 -0.3787 43198TIP3 H186168 1.630 8.343 9.804 1.1268 -1.4009 -0.9882 43198TIP3 H286169 1.507 8.318 9.720 -0.5181 0.6225 0.7160 43199TIP3 OH286170 7.918 3.170 4.246 -0.4021 -0.4261 -0.6316 43199TIP3 H186171 7.891 3.080 4.225 0.2329 -0.2935 -2.1647 43199TIP3 H286172 7.973 3.161 4.323 0.4303 -1.5025 -1.3135 43200TIP3 OH286173 5.909 2.524 4.618 0.2518 -0.5040 0.2431 43200TIP3 H186174 5.991 2.503 4.663 -0.5835 -1.7290 1.2512 43200TIP3 H286175 5.889 2.445 4.567 0.5048 0.3843 -1.2799 43201TIP3 OH286176 10.969 11.023 0.211 -0.0512 -0.6628 -0.2159 43201TIP3 H186177 10.925 11.083 0.150 0.5802 0.7732 0.6900 43201TIP3 H286178 10.938 10.936 0.185 -1.7310 0.1146 -0.9860 43202TIP3 OH286179 4.825 10.939 3.951 0.3145 0.1422 -0.1974 43202TIP3 H186180 4.887 10.878 3.911 -0.2865 -1.1417 0.7575 43202TIP3 H286181 4.874 11.020 3.960 1.1757 -0.2142 -1.4006 43203TIP3 OH286182 1.135 1.035 4.983 -0.3397 -0.0551 0.4608 43203TIP3 H186183 1.148 1.112 5.039 1.5321 -0.3697 0.5154 43203TIP3 H286184 1.215 1.030 4.931 -0.1982 -2.2553 0.8028 43204TIP3 OH286185 4.208 2.035 4.334 0.1503 -0.0015 -0.2342 43204TIP3 H186186 4.172 1.947 4.347 1.0789 -0.4765 -0.8210 43204TIP3 H286187 4.131 2.092 4.332 -0.4622 -0.7933 0.1543 43205TIP3 OH286188 10.188 0.726 2.780 0.1564 -0.0996 0.2835 43205TIP3 H186189 10.268 0.713 2.729 -0.2853 1.8709 -1.0213 43205TIP3 H286190 10.218 0.730 2.871 1.3684 -0.6033 -0.0707 43206TIP3 OH286191 9.686 1.448 2.791 -0.0703 0.7688 -0.1389 43206TIP3 H186192 9.630 1.402 2.728 -0.8231 0.4716 0.7301 43206TIP3 H286193 9.740 1.379 2.830 1.2489 1.1039 -1.2730 43207TIP3 OH286194 2.692 1.122 10.817 -0.5917 -0.0460 0.0691 43207TIP3 H186195 2.689 1.218 10.824 -1.4609 0.0089 -0.8275 43207TIP3 H286196 2.784 1.100 10.832 -0.0660 1.0695 -1.2975 43208TIP3 OH286197 11.005 11.416 3.425 0.4376 0.5290 0.5149 43208TIP3 H186198 11.009 11.409 3.520 1.0913 0.7412 0.5023 43208TIP3 H286199 11.082 11.467 3.401 -0.3788 1.5532 -0.0259 43209TIP3 OH286200 5.999 8.867 0.441 0.1119 -0.3174 -0.0197 43209TIP3 H186201 6.056 8.878 0.517 1.5695 0.3813 -1.1523 43209TIP3 H286202 5.996 8.954 0.401 -1.9106 -0.2966 0.0605 43210TIP3 OH286203 9.921 7.713 1.824 0.0123 -0.2766 0.2625 43210TIP3 H186204 9.968 7.673 1.751 -0.6834 -0.1347 -0.2711 43210TIP3 H286205 9.968 7.794 1.841 -0.6166 0.3633 -0.9367 43211TIP3 OH286206 4.825 7.699 2.504 -0.2100 -0.2806 0.1773 43211TIP3 H186207 4.762 7.700 2.431 0.7052 -1.5324 -0.6645 43211TIP3 H286208 4.770 7.691 2.582 -1.1984 0.7719 -0.3602 43212TIP3 OH286209 10.293 9.336 1.263 -0.3785 0.6238 -0.7063 43212TIP3 H186210 10.251 9.407 1.312 0.1380 -0.1606 0.9602 43212TIP3 H286211 10.384 9.365 1.252 0.2154 -0.3105 1.2349 43213TIP3 OH286212 6.850 6.013 2.288 -0.3731 -0.0649 -0.2345 43213TIP3 H186213 6.850 6.101 2.250 -0.1973 0.0827 0.1045 43213TIP3 H286214 6.860 6.027 2.382 0.3131 -0.4688 -0.2357 43214TIP3 OH286215 11.429 8.872 2.778 0.2154 -0.6888 -0.1329 43214TIP3 H186216 11.460 8.783 2.762 -1.3302 -1.0023 -1.6885 43214TIP3 H286217 11.508 8.926 2.773 1.0019 -1.8282 -0.4116 43215TIP3 OH286218 11.607 9.521 13.132 0.2652 0.4881 -0.1077 43215TIP3 H186219 11.661 9.493 13.058 0.4709 2.1959 -0.6422 43215TIP3 H286220 11.559 9.443 13.158 3.3455 -1.2966 0.7275 43216TIP3 OH286221 9.496 7.457 3.700 0.1907 -0.2463 -0.1071 43216TIP3 H186222 9.509 7.509 3.621 0.5390 0.1462 0.2067 43216TIP3 H286223 9.578 7.409 3.712 -0.2390 -1.1228 -0.5707 43217TIP3 OH286224 3.885 1.846 1.954 -0.0194 0.0278 -0.6049 43217TIP3 H186225 3.833 1.896 2.017 -0.8133 -1.3428 -0.1452 43217TIP3 H286226 3.915 1.912 1.891 1.5654 1.5999 1.6624 43218TIP3 OH286227 8.685 4.536 2.774 -0.4372 -0.2198 0.2209 43218TIP3 H186228 8.654 4.556 2.862 0.1985 -1.0922 0.6609 43218TIP3 H286229 8.676 4.441 2.766 2.9965 -0.7321 0.8053 43219TIP3 OH286230 7.445 8.599 2.401 -0.2437 0.3920 -0.7021 43219TIP3 H186231 7.355 8.571 2.417 0.2775 -0.7233 0.4571 43219TIP3 H286232 7.497 8.549 2.464 1.3949 -0.3229 -2.5385 43220TIP3 OH286233 8.719 3.336 2.630 -0.1430 -0.5810 -0.1238 43220TIP3 H186234 8.741 3.250 2.668 -0.1645 -1.0635 -1.1761 43220TIP3 H286235 8.784 3.396 2.667 -0.8793 -0.7777 1.6158 43221TIP3 OH286236 4.192 9.886 11.441 -0.6853 0.0330 0.1551 43221TIP3 H186237 4.109 9.869 11.397 -1.2702 0.8450 0.8994 43221TIP3 H286238 4.211 9.805 11.489 -0.5891 -0.4644 -0.7024 43222TIP3 OH286239 4.965 1.332 2.970 0.0905 0.2598 -0.1107 43222TIP3 H186240 4.992 1.258 2.917 -2.5827 1.6715 -3.8847 43222TIP3 H286241 4.913 1.293 3.041 -0.3193 -1.5632 -1.3441 43223TIP3 OH286242 2.246 5.233 4.300 -0.1637 -0.1472 -0.4418 43223TIP3 H186243 2.262 5.317 4.257 -1.4222 0.6528 0.5805 43223TIP3 H286244 2.190 5.185 4.239 0.0425 -0.0073 -0.7474 43224TIP3 OH286245 9.106 10.419 11.960 0.1981 0.2995 -0.0728 43224TIP3 H186246 9.190 10.426 11.915 0.0333 0.3784 -0.3671 43224TIP3 H286247 9.071 10.334 11.935 -0.4243 0.8200 -1.0148 43225TIP3 OH286248 11.415 10.388 3.971 -0.2165 -0.4743 0.0591 43225TIP3 H186249 11.423 10.390 4.067 -0.0648 -2.3494 0.1257 43225TIP3 H286250 11.449 10.302 3.946 -1.3112 -0.4709 -1.5815 43226TIP3 OH286251 6.125 9.992 1.615 -0.7348 -1.1663 -0.1849 43226TIP3 H186252 6.134 9.925 1.547 -2.3065 0.5309 -2.2019 43226TIP3 H286253 6.064 10.056 1.578 0.1297 1.0431 1.9149 43227TIP3 OH286254 8.628 11.387 3.734 0.2794 -0.3131 -0.4837 43227TIP3 H186255 8.602 11.302 3.769 -1.1380 0.8124 1.3837 43227TIP3 H286256 8.547 11.423 3.697 0.6605 0.6080 -0.4470 43228TIP3 OH286257 7.809 7.577 1.904 0.1696 -0.7203 -0.4759 43228TIP3 H186258 7.791 7.554 1.813 2.2157 -1.2064 -0.8235 43228TIP3 H286259 7.904 7.566 1.913 0.3069 1.1317 1.2006 43229TIP3 OH286260 6.084 1.379 3.040 -0.3115 0.3389 -0.0809 43229TIP3 H186261 6.157 1.397 2.981 -0.8985 -0.5713 -1.1328 43229TIP3 H286262 6.108 1.297 3.084 -0.3166 0.4956 0.2178 43230TIP3 OH286263 9.762 6.350 3.748 -0.4556 -0.3845 0.0493 43230TIP3 H186264 9.840 6.306 3.713 0.3054 1.3102 -0.5364 43230TIP3 H286265 9.706 6.280 3.778 -0.4906 -1.9392 -3.2163 43231TIP3 OH286266 6.588 0.907 3.081 -0.3817 0.7912 -0.0799 43231TIP3 H186267 6.550 0.994 3.074 1.2972 1.6345 0.7722 43231TIP3 H286268 6.667 0.919 3.134 0.8976 -0.9071 -1.4617 43232TIP3 OH286269 11.352 2.927 3.924 0.3829 -0.6029 -0.2185 43232TIP3 H186270 11.347 2.847 3.976 3.2300 -1.0630 -0.4653 43232TIP3 H286271 11.318 2.996 3.982 1.6422 -1.3992 1.5816 43233TIP3 OH286272 11.223 7.802 2.230 0.0796 0.0141 0.0952 43233TIP3 H186273 11.299 7.743 2.228 -0.4782 -0.7206 0.1660 43233TIP3 H286274 11.157 7.757 2.178 -0.4107 0.5009 0.2928 43234TIP3 OH286275 4.461 6.507 0.943 -0.3331 -0.0799 0.1275 43234TIP3 H186276 4.493 6.589 0.904 -0.3883 0.0467 0.3487 43234TIP3 H286277 4.379 6.531 0.986 0.5550 0.1631 1.7805 43235TIP3 OH286278 1.227 8.077 12.742 0.0553 -1.0579 -0.3493 43235TIP3 H186279 1.272 8.030 12.812 -0.5110 -1.5739 -0.3207 43235TIP3 H286280 1.293 8.089 12.674 0.3015 -1.5858 -0.2114 43236TIP3 OH286281 3.347 8.799 1.234 0.3668 -0.1482 0.3293 43236TIP3 H186282 3.312 8.716 1.203 -1.2316 0.0915 1.4040 43236TIP3 H286283 3.283 8.865 1.207 1.8740 0.8818 -1.0092 43237TIP3 OH286284 0.435 10.009 5.067 0.3677 -0.1653 0.1307 43237TIP3 H186285 0.524 10.030 5.095 0.4522 0.1542 -0.3619 43237TIP3 H286286 0.381 10.023 5.144 0.0305 4.2108 -0.6629 43238TIP3 OH286287 5.384 1.255 3.376 0.3516 0.3286 -0.0813 43238TIP3 H186288 5.398 1.160 3.377 1.0378 0.4095 -0.9921 43238TIP3 H286289 5.340 1.272 3.293 1.8159 1.0035 -0.7384 43239TIP3 OH286290 11.019 5.138 0.935 0.3197 0.1663 -0.2473 43239TIP3 H186291 11.002 5.219 0.886 -1.1484 0.0882 0.1000 43239TIP3 H286292 10.990 5.068 0.878 0.5907 -0.0650 -0.1079 43240TIP3 OH286293 10.416 10.955 3.965 0.4824 0.1168 0.5552 43240TIP3 H186294 10.368 10.998 3.894 1.2837 0.0419 -0.0530 43240TIP3 H286295 10.508 10.970 3.943 0.7748 -1.5286 0.5667 43241TIP3 OH286296 9.738 9.409 12.767 -0.2982 0.1600 0.3281 43241TIP3 H186297 9.819 9.438 12.809 0.1440 -0.7832 0.1506 43241TIP3 H286298 9.729 9.464 12.690 1.0899 -0.8426 -0.5918 43242TIP3 OH286299 5.924 2.087 9.764 0.3298 -0.1975 0.2103 43242TIP3 H186300 6.008 2.130 9.779 0.3260 -0.1211 0.0176 43242TIP3 H286301 5.875 2.100 9.845 0.2512 0.3387 0.0822 43243TIP3 OH286302 1.563 0.050 4.479 -0.4015 0.0833 0.0332 43243TIP3 H186303 1.584 0.007 4.562 0.5739 2.6932 1.2466 43243TIP3 H286304 1.597 -0.010 4.412 -2.7812 -2.9406 1.3321 43244TIP3 OH286305 9.507 4.438 9.996 0.4148 -0.1015 0.1166 43244TIP3 H186306 9.558 4.488 10.059 0.7219 -0.5389 0.2185 43244TIP3 H286307 9.570 4.379 9.955 -0.1834 -1.3475 0.9402 43245TIP3 OH286308 11.155 0.298 2.514 0.2805 -0.4875 0.1452 43245TIP3 H186309 11.108 0.348 2.447 2.1030 0.1411 -0.7172 43245TIP3 H286310 11.130 0.339 2.596 -0.0956 0.3150 -0.3612 43246TIP3 OH286311 5.239 9.181 3.703 0.3102 0.3703 0.2017 43246TIP3 H186312 5.162 9.238 3.698 -0.0326 0.0399 1.4953 43246TIP3 H286313 5.300 9.228 3.759 1.9885 1.6366 -2.4374 43247TIP3 OH286314 10.867 10.408 1.849 0.2199 0.5848 -0.1247 43247TIP3 H186315 10.780 10.368 1.853 0.2232 0.5319 -0.5804 43247TIP3 H286316 10.906 10.388 1.935 0.9461 -2.0768 -0.9617 43248TIP3 OH286317 3.057 0.079 4.560 0.2314 -0.3995 -0.7728 43248TIP3 H186318 3.014 0.129 4.490 0.5415 0.6579 -0.2389 43248TIP3 H286319 3.049 -0.012 4.534 -3.1968 -0.3522 -0.2412 43249TIP3 OH286320 10.528 4.904 0.083 -0.4030 0.1728 0.3251 43249TIP3 H186321 10.457 4.961 0.054 -0.6976 -0.3053 0.0845 43249TIP3 H286322 10.584 4.960 0.136 -0.6514 0.6992 0.0392 43250TIP3 OH286323 2.097 0.956 4.637 0.6313 0.4984 0.1838 43250TIP3 H186324 2.080 1.028 4.698 0.9400 0.1007 0.7468 43250TIP3 H286325 2.106 0.879 4.693 -0.3463 -0.1073 -0.4547 43251TIP3 OH286326 1.630 5.807 1.667 -0.3690 -0.1988 0.3569 43251TIP3 H186327 1.666 5.873 1.726 -1.8147 2.4123 -1.4875 43251TIP3 H286328 1.693 5.801 1.595 0.1051 -1.4045 0.8542 43252TIP3 OH286329 8.428 9.704 4.836 -0.2406 -0.1810 -0.6959 43252TIP3 H186330 8.440 9.773 4.771 0.3450 0.9097 0.5239 43252TIP3 H286331 8.491 9.636 4.810 1.3540 1.0481 -0.2425 43253TIP3 OH286332 3.538 10.361 3.190 -0.2394 0.0065 0.0220 43253TIP3 H186333 3.629 10.345 3.212 -0.3990 0.4626 1.0490 43253TIP3 H286334 3.495 10.276 3.200 0.2062 -0.3904 -1.2410 43254TIP3 OH286335 4.832 7.945 2.133 0.2754 -0.0995 0.2866 43254TIP3 H186336 4.904 7.923 2.193 1.9097 0.6271 -1.3084 43254TIP3 H286337 4.848 8.037 2.110 -0.3661 -0.3303 -1.1554 43255TIP3 OH286338 9.400 3.652 2.488 0.0717 -0.2307 0.3694 43255TIP3 H186339 9.444 3.681 2.408 0.8065 -0.8139 0.5597 43255TIP3 H286340 9.441 3.702 2.558 -0.7951 0.5186 0.3651 43256TIP3 OH286341 9.417 8.259 11.091 -0.6520 0.0349 -0.6707 43256TIP3 H186342 9.394 8.166 11.079 -2.3735 0.3812 -0.2924 43256TIP3 H286343 9.369 8.305 11.022 1.2007 0.5723 -1.6857 43257TIP3 OH286344 3.007 10.158 11.250 0.3065 0.1893 0.1403 43257TIP3 H186345 2.927 10.111 11.273 1.4008 -0.6550 2.4626 43257TIP3 H286346 3.071 10.089 11.232 1.5775 0.7335 2.3010 43258TIP3 OH286347 5.384 3.457 1.589 0.1874 -0.3870 -0.2536 43258TIP3 H186348 5.295 3.462 1.623 -0.6190 -2.1829 -1.9538 43258TIP3 H286349 5.385 3.379 1.534 2.2546 0.6932 -1.8852 43259TIP3 OH286350 2.273 4.686 0.933 0.1960 -0.4217 0.3403 43259TIP3 H186351 2.247 4.676 1.025 0.4816 -0.4650 0.4178 43259TIP3 H286352 2.216 4.625 0.886 -1.6055 1.2915 0.1832 43260TIP3 OH286353 7.984 9.365 11.505 -0.6313 0.4863 -0.2376 43260TIP3 H186354 7.936 9.447 11.517 -0.5029 0.6273 -0.6904 43260TIP3 H286355 8.005 9.337 11.594 -0.4695 1.0643 -0.0906 43261TIP3 OH286356 11.180 2.490 4.006 0.2694 -0.1162 0.3220 43261TIP3 H186357 11.190 2.431 4.080 2.1784 0.7166 0.7954 43261TIP3 H286358 11.172 2.432 3.930 -1.6444 -0.9741 1.1259 43262TIP3 OH286359 7.147 7.475 12.651 -0.3191 -0.1180 -0.9049 43262TIP3 H186360 7.083 7.411 12.682 -1.9784 1.7351 -0.2650 43262TIP3 H286361 7.170 7.526 12.729 0.3738 0.5458 -1.5171 43263TIP3 OH286362 2.439 1.995 1.481 -0.0454 -0.5202 -0.1264 43263TIP3 H186363 2.407 1.909 1.507 1.0244 -0.3019 2.1740 43263TIP3 H286364 2.483 2.029 1.559 1.6919 1.0909 -1.6958 43264TIP3 OH286365 3.837 2.324 3.031 -0.4062 -0.0831 -0.0960 43264TIP3 H186366 3.887 2.243 3.019 0.4282 0.2396 1.0324 43264TIP3 H286367 3.747 2.295 3.041 0.2169 -1.2831 3.7279 43265TIP3 OH286368 6.463 11.609 0.412 0.2972 -0.1205 0.5166 43265TIP3 H186369 6.368 11.611 0.427 0.2000 -0.4680 -0.0408 43265TIP3 H286370 6.474 11.648 0.325 0.4606 -2.0883 -0.3849 43266TIP3 OH286371 9.358 10.143 1.920 -0.1424 -0.3152 -0.3893 43266TIP3 H186372 9.436 10.163 1.971 0.5736 0.5997 -1.7715 43266TIP3 H286373 9.311 10.078 1.972 2.4064 -2.2474 -0.3062 43267TIP3 OH286374 5.243 6.950 2.820 -0.1284 0.0587 0.4941 43267TIP3 H186375 5.246 6.934 2.726 0.5636 -0.1364 0.5421 43267TIP3 H286376 5.215 7.041 2.829 -1.2295 -0.2362 0.1304 43268TIP3 OH286377 10.432 9.687 3.009 -0.1021 0.0823 -0.1284 43268TIP3 H186378 10.406 9.604 2.969 3.5953 0.2403 -3.4984 43268TIP3 H286379 10.506 9.664 3.065 -0.5569 0.8936 0.8532 43269TIP3 OH286380 1.489 11.327 4.299 0.0556 0.4286 -0.0578 43269TIP3 H186381 1.554 11.397 4.292 1.9200 -1.1041 0.6372 43269TIP3 H286382 1.428 11.342 4.227 1.3677 1.7892 -0.9402 43270TIP3 OH286383 9.912 1.834 3.728 -0.6654 -0.4768 0.0151 43270TIP3 H186384 9.842 1.897 3.713 0.6312 0.5362 -2.2476 43270TIP3 H286385 9.959 1.828 3.644 1.3956 -1.8075 1.1483 43271TIP3 OH286386 8.390 8.689 4.897 0.4196 0.0457 -0.0244 43271TIP3 H186387 8.476 8.727 4.883 0.4519 -0.1072 -0.2454 43271TIP3 H286388 8.332 8.764 4.908 0.6500 0.1449 0.5468 43272TIP3 OH286389 7.503 4.574 1.616 -0.3385 -0.0957 0.2055 43272TIP3 H186390 7.416 4.563 1.577 -0.5989 2.6519 -0.2232 43272TIP3 H286391 7.524 4.489 1.655 -2.2458 -1.4601 -1.5905 43273TIP3 OH286392 1.895 0.645 1.866 0.4030 0.3100 0.5763 43273TIP3 H186393 1.849 0.725 1.890 0.6053 0.2954 1.0190 43273TIP3 H286394 1.985 0.659 1.895 -0.0005 -0.8874 2.5754 43274TIP3 OH286395 7.288 8.852 11.299 0.1764 0.1900 -0.0532 43274TIP3 H186396 7.287 8.929 11.355 1.8685 -0.9018 1.5753 43274TIP3 H286397 7.251 8.782 11.352 -1.1007 -0.2365 -1.4190 43275TIP3 OH286398 0.950 0.894 2.262 0.7575 0.1021 0.5167 43275TIP3 H186399 0.958 0.983 2.230 -1.2362 0.3920 0.6828 43275TIP3 H286400 1.034 0.853 2.242 1.1814 1.5731 -0.9091 43276TIP3 OH286401 10.554 11.084 2.995 -0.0468 0.2051 0.2608 43276TIP3 H186402 10.477 11.134 3.023 -0.2374 -0.2073 0.4785 43276TIP3 H286403 10.531 10.993 3.013 -0.0748 -0.0595 -1.0069 43277TIP3 OH286404 2.292 2.101 0.821 0.2965 0.1311 -0.5147 43277TIP3 H186405 2.261 2.139 0.739 1.6466 1.2601 -0.5374 43277TIP3 H286406 2.291 2.006 0.806 -2.1614 0.1487 -0.8175 43278TIP3 OH286407 11.199 8.147 2.339 0.1346 -0.1070 -0.6449 43278TIP3 H186408 11.205 8.102 2.424 -1.3617 0.4453 -0.2289 43278TIP3 H286409 11.125 8.106 2.295 -0.5642 1.1724 -0.7152 43279TIP3 OH286410 1.532 7.806 2.051 -0.1939 0.1468 -0.4705 43279TIP3 H186411 1.569 7.800 2.139 -0.3855 -2.4119 -0.4888 43279TIP3 H286412 1.605 7.787 1.993 -0.4945 -0.1494 -0.7540 43280TIP3 OH286413 8.238 3.842 3.946 -0.2941 0.5228 -0.1337 43280TIP3 H186414 8.202 3.821 4.033 -0.1845 3.1809 0.6233 43280TIP3 H286415 8.205 3.929 3.927 1.6282 0.9697 -1.7174 43281TIP3 OH286416 2.826 1.301 1.652 0.5628 -0.1251 0.3146 43281TIP3 H186417 2.855 1.255 1.730 -0.6530 -0.9661 0.3083 43281TIP3 H286418 2.749 1.351 1.681 0.1635 -0.3654 -0.3020 43282TIP3 OH286419 10.743 4.312 1.922 -0.0366 0.8014 -0.3790 43282TIP3 H186420 10.755 4.397 1.880 1.7155 0.9579 0.3486 43282TIP3 H286421 10.830 4.271 1.918 -0.7757 -0.8489 -0.4563 43283TIP3 OH286422 4.992 5.771 1.426 0.3938 0.3898 0.7015 43283TIP3 H186423 5.081 5.742 1.444 1.0061 1.2677 -0.7494 43283TIP3 H286424 5.002 5.862 1.398 -0.8681 0.2545 -0.2593 43284TIP3 OH286425 10.768 8.551 11.670 -0.0927 0.0472 0.4655 43284TIP3 H186426 10.741 8.510 11.588 -0.8218 3.0201 -0.9118 43284TIP3 H286427 10.771 8.479 11.733 -1.1479 -2.0814 -1.7542 43285TIP3 OH286428 0.750 7.439 1.492 -0.2932 0.3464 -0.2498 43285TIP3 H186429 0.764 7.517 1.545 -2.2923 0.2978 0.3893 43285TIP3 H286430 0.817 7.378 1.522 -0.6702 0.7183 1.4504 43286TIP3 OH286431 -0.017 3.991 2.256 -1.0461 0.3090 0.0561 43286TIP3 H186432 0.026 4.032 2.331 -3.5386 -1.3932 2.5967 43286TIP3 H286433 0.012 4.043 2.181 0.3128 3.1419 2.3507 43287TIP3 OH286434 3.170 2.429 12.790 -0.0306 0.3058 0.9552 43287TIP3 H186435 3.183 2.442 12.696 -1.3692 1.2728 0.8698 43287TIP3 H286436 3.258 2.414 12.825 0.2336 -3.7517 -0.9300 43288TIP3 OH286437 8.456 9.345 12.446 0.4964 -0.2307 -0.0823 43288TIP3 H186438 8.523 9.413 12.459 -0.5989 0.6326 1.3110 43288TIP3 H286439 8.464 9.289 12.523 -0.9054 0.3545 0.5085 43289TIP3 OH286440 1.227 2.754 2.604 0.3978 -0.8852 -0.5814 43289TIP3 H186441 1.292 2.784 2.542 -0.1058 -1.1945 -1.2705 43289TIP3 H286442 1.229 2.658 2.598 0.8263 -0.9441 0.3807 43290TIP3 OH286443 0.791 7.987 3.333 -0.0838 -0.8031 -0.3065 43290TIP3 H186444 0.798 7.910 3.390 -0.5565 -1.7202 -1.4464 43290TIP3 H286445 0.872 7.986 3.281 0.1255 -0.2509 0.0025 43291TIP3 OH286446 1.019 8.815 1.694 -0.4939 0.0705 0.3162 43291TIP3 H186447 1.091 8.769 1.652 -0.1634 -0.2952 1.2643 43291TIP3 H286448 0.948 8.813 1.629 0.6023 1.1916 -0.9725 43292TIP3 OH286449 0.727 11.213 1.566 -0.4935 0.0032 0.0870 43292TIP3 H186450 0.756 11.126 1.537 0.7649 -0.8433 3.4065 43292TIP3 H286451 0.800 11.271 1.545 -1.0639 0.1633 -1.5406 43293TIP3 OH286452 11.023 10.443 3.588 -0.5455 0.1319 -0.0086 43293TIP3 H186453 11.023 10.538 3.582 1.1772 0.1322 -0.4019 43293TIP3 H286454 10.936 10.421 3.621 -0.6001 1.8993 1.1367 43294TIP3 OH286455 6.667 0.642 3.849 0.2623 -0.0293 0.1683 43294TIP3 H186456 6.585 0.633 3.899 -0.1601 0.4411 -0.4169 43294TIP3 H286457 6.638 0.661 3.759 0.9790 -1.6262 -0.4578 43295TIP3 OH286458 6.192 9.941 2.218 -0.2833 0.2183 -0.1442 43295TIP3 H186459 6.235 9.910 2.297 -0.0324 0.1746 -0.2928 43295TIP3 H286460 6.194 9.866 2.158 -2.5520 -0.5003 0.5966 43296TIP3 OH286461 2.635 8.432 3.250 -0.3973 0.5625 -0.0988 43296TIP3 H186462 2.640 8.347 3.205 -2.4523 -0.3645 1.2679 43296TIP3 H286463 2.663 8.413 3.339 2.3458 2.1051 -0.5101 43297TIP3 OH286464 0.931 2.196 3.699 -0.5620 0.3229 -0.1317 43297TIP3 H186465 0.959 2.219 3.788 0.4854 -0.9349 -0.1170 43297TIP3 H286466 1.002 2.226 3.643 -0.9264 0.5341 -0.4834 43298TIP3 OH286467 5.678 7.844 4.005 -0.2932 -0.0765 -0.1240 43298TIP3 H186468 5.756 7.845 3.949 0.0987 0.4462 0.4216 43298TIP3 H286469 5.662 7.936 4.026 -1.3162 -0.1377 -0.5726 43299TIP3 OH286470 0.816 1.086 9.447 0.1716 0.1387 -0.2469 43299TIP3 H186471 0.727 1.119 9.460 -0.8013 -2.5180 0.5873 43299TIP3 H286472 0.829 1.090 9.352 -0.9282 0.4076 -0.4079 43300TIP3 OH286473 2.249 5.436 0.880 0.3318 0.5439 0.2238 43300TIP3 H186474 2.223 5.375 0.811 0.6764 1.1877 -0.4794 43300TIP3 H286475 2.280 5.379 0.951 1.3087 -0.0850 -0.6824 43301TIP3 OH286476 8.523 10.721 13.476 -0.1468 0.2669 -0.3487 43301TIP3 H186477 8.610 10.758 13.496 -0.0977 0.8538 -1.5266 43301TIP3 H286478 8.489 10.693 13.561 1.5164 -0.7061 0.0450 43302TIP3 OH286479 10.200 1.718 1.896 0.0723 -0.0770 0.2037 43302TIP3 H186480 10.180 1.752 1.809 2.1486 1.1088 0.1100 43302TIP3 H286481 10.128 1.657 1.916 -1.6240 1.3103 -1.3648 43303TIP3 OH286482 10.812 11.324 10.281 0.1521 -0.6652 -0.2286 43303TIP3 H186483 10.761 11.297 10.357 -1.2023 -0.5078 -1.0532 43303TIP3 H286484 10.896 11.353 10.317 -0.5058 -0.4979 1.2071 43304TIP3 OH286485 0.450 11.212 2.954 -0.5374 0.2073 -0.2236 43304TIP3 H186486 0.354 11.214 2.961 -0.5974 0.3620 -0.9505 43304TIP3 H286487 0.475 11.304 2.946 -0.3091 0.1785 0.1311 43305TIP3 OH286488 10.239 10.355 9.415 -0.0564 -0.1044 -0.2639 43305TIP3 H186489 10.327 10.342 9.449 0.3684 0.8008 -0.9951 43305TIP3 H286490 10.233 10.448 9.396 -0.8700 -0.2979 -1.0349 43306TIP3 OH286491 8.806 3.644 2.042 0.2256 -0.1829 -0.2895 43306TIP3 H186492 8.896 3.664 2.017 -1.0660 3.0648 -3.1187 43306TIP3 H286493 8.776 3.723 2.088 -1.5142 -0.7080 -0.4514 43307TIP3 OH286494 1.873 10.567 2.836 0.2693 -0.5649 0.2839 43307TIP3 H186495 1.938 10.621 2.790 -0.4884 -1.1133 -1.5060 43307TIP3 H286496 1.789 10.602 2.809 -0.2173 -0.8995 1.3038 43308TIP3 OH286497 1.470 8.374 3.656 -0.9973 -0.5228 -0.2002 43308TIP3 H186498 1.408 8.313 3.696 -0.0481 -1.5213 -0.2060 43308TIP3 H286499 1.469 8.351 3.563 -2.4781 1.1485 -0.6380 43309TIP3 OH286500 9.195 9.088 13.145 0.0170 0.0375 0.4037 43309TIP3 H186501 9.276 9.104 13.097 -1.3292 1.2288 -1.6158 43309TIP3 H286502 9.143 9.033 13.087 -2.0422 2.2817 -0.0407 43310TIP3 OH286503 10.244 4.498 3.114 -0.2376 -0.0161 -0.7420 43310TIP3 H186504 10.235 4.414 3.159 1.9485 0.3787 0.6019 43310TIP3 H286505 10.212 4.563 3.176 0.3618 0.3254 -0.7801 43311TIP3 OH286506 1.460 10.842 4.566 -0.3793 0.1941 -0.0610 43311TIP3 H186507 1.498 10.930 4.568 1.2441 -0.4298 -0.9423 43311TIP3 H286508 1.368 10.854 4.591 0.1620 1.9182 1.2553 43312TIP3 OH286509 2.278 10.634 0.792 0.3953 -0.4042 0.1260 43312TIP3 H186510 2.189 10.647 0.825 0.8810 -1.9126 2.2749 43312TIP3 H286511 2.317 10.721 0.791 -0.4710 0.0103 1.1140 43313TIP3 OH286512 1.318 10.341 5.407 -0.2175 0.2425 0.5023 43313TIP3 H186513 1.379 10.377 5.343 -0.2184 1.3456 1.0876 43313TIP3 H286514 1.358 10.360 5.492 -1.3649 1.0220 0.8971 43314TIP3 OH286515 10.641 8.134 1.591 -0.3256 -0.8674 0.0619 43314TIP3 H186516 10.636 8.039 1.582 -3.3548 -0.6590 -1.8833 43314TIP3 H286517 10.587 8.154 1.668 -1.0840 -0.6402 -0.5220 43315TIP3 OH286518 10.942 3.591 5.490 -0.0358 0.9379 0.0674 43315TIP3 H186519 10.951 3.673 5.538 -3.2996 1.9382 -0.7825 43315TIP3 H286520 10.934 3.618 5.398 2.1768 -0.6535 -0.6971 43316TIP3 OH286521 1.584 7.663 12.262 0.0853 0.1824 -1.3368 43316TIP3 H186522 1.669 7.670 12.219 1.1742 -1.5139 0.3887 43316TIP3 H286523 1.551 7.577 12.235 0.0254 -0.1851 -0.1323 43317TIP3 OH286524 11.500 2.262 3.180 0.3818 -0.3492 -0.1070 43317TIP3 H186525 11.417 2.307 3.166 0.8037 0.0769 -1.3628 43317TIP3 H286526 11.566 2.319 3.140 1.4136 -0.2463 1.6288 43318TIP3 OH286527 11.365 9.042 1.094 -0.2364 -0.2220 -0.0732 43318TIP3 H186528 11.319 9.018 1.174 -1.6896 -1.6677 -1.2703 43318TIP3 H286529 11.356 9.137 1.088 1.9357 0.2814 2.6013 43319TIP3 OH286530 5.836 8.780 2.404 -0.6025 0.0481 -0.1345 43319TIP3 H186531 5.760 8.737 2.442 -0.1460 0.1903 0.9646 43319TIP3 H286532 5.909 8.758 2.462 0.1249 0.2561 -0.9358 43320TIP3 OH286533 3.590 2.730 2.722 0.0571 0.2638 0.0769 43320TIP3 H186534 3.661 2.714 2.660 -0.3880 -0.4589 -0.2649 43320TIP3 H286535 3.587 2.651 2.777 -0.7284 0.1127 -0.1663 43321TIP3 OH286536 8.593 6.646 10.422 -0.0432 0.0030 -0.1890 43321TIP3 H186537 8.507 6.645 10.465 0.3997 -3.2121 0.8592 43321TIP3 H286538 8.581 6.597 10.341 0.6845 0.0319 -0.3226 43322TIP3 OH286539 4.383 11.230 1.681 -0.0193 -0.2848 -0.1213 43322TIP3 H186540 4.476 11.234 1.700 -0.1413 -1.0458 0.7046 43322TIP3 H286541 4.361 11.137 1.688 -1.4454 0.1541 2.8445 43323TIP3 OH286542 6.307 4.856 13.563 -0.0844 0.1759 0.5074 43323TIP3 H186543 6.296 4.761 13.561 -0.3443 0.2042 -0.7848 43323TIP3 H286544 6.377 4.873 13.499 0.0131 0.8460 0.7845 43324TIP3 OH286545 11.569 11.233 2.641 -0.6686 0.1286 0.1961 43324TIP3 H186546 11.658 11.232 2.679 -0.0111 2.2348 -1.1040 43324TIP3 H286547 11.530 11.152 2.671 1.0193 0.0262 2.4443 43325TIP3 OH286548 0.403 2.701 3.128 -0.3690 -0.5599 0.4485 43325TIP3 H186549 0.339 2.727 3.061 -0.8799 -1.2722 0.6512 43325TIP3 H286550 0.355 2.708 3.210 0.2941 0.4318 0.7640 43326TIP3 OH286551 1.599 8.135 13.189 -0.2431 0.3103 -0.4885 43326TIP3 H186552 1.599 8.230 13.197 0.8723 0.1988 1.1949 43326TIP3 H286553 1.692 8.111 13.186 -0.5010 -0.7682 -0.2202 43327TIP3 OH286554 4.189 0.123 9.650 -0.1202 0.4040 -0.0055 43327TIP3 H186555 4.221 0.046 9.697 -0.6087 1.2471 1.8115 43327TIP3 H286556 4.187 0.096 9.558 1.2721 -1.1934 0.3797 43328TIP3 OH286557 5.447 3.200 3.927 0.2393 -0.7614 -0.0066 43328TIP3 H186558 5.507 3.245 3.869 1.2810 -0.8142 0.9915 43328TIP3 H286559 5.499 3.129 3.965 -0.3938 -0.7060 1.0011 43329TIP3 OH286560 2.400 4.912 4.227 -0.1662 -0.2869 0.1007 43329TIP3 H186561 2.404 4.988 4.170 -0.4183 -1.1375 -1.0854 43329TIP3 H286562 2.415 4.837 4.169 1.9750 -1.0563 1.4961 43330TIP3 OH286563 3.591 11.506 4.282 -0.4042 -1.3530 -0.6555 43330TIP3 H186564 3.571 11.536 4.370 0.6916 -0.2781 -0.7521 43330TIP3 H286565 3.505 11.488 4.243 -0.9515 -0.8190 0.2684 43331TIP3 OH286566 5.841 9.020 12.770 0.7983 0.3672 -0.1092 43331TIP3 H186567 5.859 8.947 12.711 -0.8233 1.9386 -2.7354 43331TIP3 H286568 5.904 9.088 12.743 0.2661 0.9907 0.2016 43332TIP3 OH286569 9.312 10.606 13.334 0.4072 0.5001 0.4998 43332TIP3 H186570 9.347 10.591 13.421 0.2116 0.9431 0.6588 43332TIP3 H286571 9.219 10.583 13.341 0.5385 -0.1380 0.2235 43333TIP3 OH286572 5.994 8.384 0.141 0.4373 0.3017 0.0447 43333TIP3 H186573 5.909 8.340 0.136 -0.1716 1.5266 -3.0449 43333TIP3 H286574 6.058 8.314 0.125 -0.1693 -0.2760 0.1159 43334TIP3 OH286575 0.942 6.964 9.836 -0.5410 0.0806 -0.1910 43334TIP3 H186576 0.883 6.922 9.773 0.8227 0.0762 -1.5137 43334TIP3 H286577 1.009 7.005 9.782 0.2116 0.7985 1.2456 43335TIP3 OH286578 11.175 8.813 2.859 0.4613 -0.4329 -0.0956 43335TIP3 H186579 11.141 8.768 2.781 -0.3975 0.4928 -0.2708 43335TIP3 H286580 11.262 8.844 2.832 0.6402 -1.0918 -0.3054 43336TIP3 OH286581 1.846 9.832 3.836 0.0047 0.1365 0.1492 43336TIP3 H186582 1.930 9.800 3.804 0.4075 -0.7726 1.9886 43336TIP3 H286583 1.782 9.797 3.775 0.7894 -0.8859 -0.1133 43337TIP3 OH286584 1.362 9.996 2.277 0.4268 -0.0196 -0.4722 43337TIP3 H186585 1.373 9.954 2.362 1.9601 -0.9516 -1.0990 43337TIP3 H286586 1.343 10.088 2.298 1.2402 -0.1376 0.8665 43338TIP3 OH286587 1.655 10.096 2.730 0.4027 -0.3726 -0.4784 43338TIP3 H186588 1.729 10.129 2.679 1.1585 -0.0738 0.7581 43338TIP3 H286589 1.611 10.175 2.761 0.4316 -0.5382 -0.0128 43339TIP3 OH286590 11.434 7.819 1.094 -0.1123 -0.0310 -0.2747 43339TIP3 H186591 11.459 7.816 1.002 0.6162 1.0810 -0.1429 43339TIP3 H286592 11.344 7.850 1.094 -0.1161 -0.0415 -0.6149 43340TIP3 OH286593 5.484 11.226 1.768 0.5846 -0.4276 0.1333 43340TIP3 H186594 5.485 11.210 1.674 0.0042 -0.0815 0.0637 43340TIP3 H286595 5.484 11.321 1.776 -2.7035 -0.3107 0.3743 43341TIP3 OH286596 7.709 10.762 2.459 -0.4431 0.2914 -0.2511 43341TIP3 H186597 7.720 10.820 2.384 -0.8161 2.8439 1.5327 43341TIP3 H286598 7.798 10.738 2.485 -0.2358 0.7369 -0.5380 43342TIP3 OH286599 9.440 10.058 3.598 0.5795 0.4433 -0.0414 43342TIP3 H186600 9.388 10.045 3.519 1.5552 -1.4987 -0.4270 43342TIP3 H286601 9.529 10.032 3.573 1.3720 1.8509 1.1149 43343TIP3 OH286602 5.628 10.085 0.521 0.3150 0.3044 0.2831 43343TIP3 H186603 5.569 10.149 0.561 1.6183 -0.0982 3.0039 43343TIP3 H286604 5.610 10.003 0.567 1.5398 -0.3180 -0.2930 43344TIP3 OH286605 2.707 8.692 3.156 -0.2187 0.0621 -0.5066 43344TIP3 H186606 2.674 8.607 3.185 -0.7987 0.0321 -1.2452 43344TIP3 H286607 2.768 8.718 3.226 -2.3455 0.4960 1.3130 43345TIP3 OH286608 9.725 9.782 13.340 0.4568 0.3798 0.3022 43345TIP3 H186609 9.789 9.784 13.411 0.5317 0.5323 0.2305 43345TIP3 H286610 9.641 9.767 13.384 0.7208 -1.3852 0.2716 43346TIP3 OH286611 7.982 6.396 2.711 -0.4116 -0.1104 0.1560 43346TIP3 H186612 7.962 6.446 2.790 -0.3771 -0.3822 0.3386 43346TIP3 H286613 7.942 6.446 2.640 -1.7707 -0.6513 0.5140 43347TIP3 OH286614 9.358 10.594 11.118 0.0572 -0.3994 0.2473 43347TIP3 H186615 9.300 10.561 11.186 0.3343 -1.3861 0.0266 43347TIP3 H286616 9.398 10.515 11.080 -0.5921 0.0640 -1.5086 43348TIP3 OH286617 10.550 8.751 0.842 0.2827 0.5362 -0.6224 43348TIP3 H186618 10.610 8.783 0.909 -0.1469 0.1832 -0.0525 43348TIP3 H286619 10.569 8.657 0.836 -1.2641 0.0796 0.7293 43349TIP3 OH286620 4.184 0.112 13.462 0.0891 -0.1006 0.2669 43349TIP3 H186621 4.135 0.150 13.534 1.8281 1.3244 0.7786 43349TIP3 H286622 4.123 0.111 13.388 -0.8605 1.0541 1.0092 43350TIP3 OH286623 8.827 8.048 4.195 0.6016 0.9850 0.3201 43350TIP3 H186624 8.816 8.035 4.289 0.6395 -1.1770 0.0792 43350TIP3 H286625 8.875 8.131 4.187 -0.6510 1.9576 2.1083 43351TIP3 OH286626 11.621 9.559 3.934 -0.1143 0.6345 0.2072 43351TIP3 H186627 11.662 9.473 3.946 -0.9039 0.3661 1.1291 43351TIP3 H286628 11.528 9.539 3.920 -0.3559 1.3434 0.7318 43352TIP3 OH286629 2.019 1.245 3.160 0.1481 -0.8291 -0.0126 43352TIP3 H186630 1.962 1.181 3.202 -1.0431 0.5693 0.5747 43352TIP3 H286631 2.075 1.192 3.103 -1.6957 -2.2713 -0.5985 43353TIP3 OH286632 9.664 10.370 3.831 0.4682 -0.3656 -0.2794 43353TIP3 H186633 9.613 10.342 3.755 -2.5257 0.0208 1.4168 43353TIP3 H286634 9.654 10.465 3.832 -1.0616 -0.4909 1.4994 43354TIP3 OH286635 11.440 7.554 1.021 0.2275 -0.4238 0.3370 43354TIP3 H186636 11.482 7.639 1.034 -1.7706 0.5734 0.6751 43354TIP3 H286637 11.439 7.541 0.927 -0.5729 0.5306 0.2090 43355TIP3 OH286638 7.434 10.352 4.226 -0.0520 -0.3377 0.9084 43355TIP3 H186639 7.419 10.257 4.229 -0.9185 -0.2099 0.8938 43355TIP3 H286640 7.354 10.390 4.262 -0.3017 0.4331 -0.3968 43356TIP3 OH286641 1.543 7.239 3.188 -0.3240 -0.0937 0.2372 43356TIP3 H186642 1.530 7.165 3.129 0.4040 0.6737 -0.9025 43356TIP3 H286643 1.567 7.312 3.132 0.0622 0.7523 1.4472 43357TIP3 OH286644 2.196 10.824 9.546 -0.1332 -0.1928 0.2057 43357TIP3 H186645 2.196 10.901 9.490 1.0092 -0.6303 -0.4280 43357TIP3 H286646 2.146 10.850 9.624 0.9110 1.4545 0.3626 43358TIP3 OH286647 4.852 8.004 13.501 0.5512 0.2943 -0.2348 43358TIP3 H186648 4.896 8.089 13.495 -0.9888 1.3609 2.1422 43358TIP3 H286649 4.777 8.012 13.443 2.0791 -0.6982 -2.5007 43359TIP3 OH286650 -0.036 9.679 2.269 0.4984 -0.1463 -0.1503 43359TIP3 H186651 0.018 9.755 2.250 0.5749 0.1872 1.2441 43359TIP3 H286652 0.022 9.619 2.316 0.0894 -0.4845 -0.0592 43360TIP3 OH286653 2.932 10.882 5.195 0.2443 0.7010 -0.5862 43360TIP3 H186654 3.012 10.867 5.145 0.9216 0.5406 0.5087 43360TIP3 H286655 2.957 10.863 5.286 -0.8626 1.2772 -0.1437 43361TIP3 OH286656 3.503 5.568 3.517 -0.0059 0.3507 0.4477 43361TIP3 H186657 3.593 5.559 3.486 -0.2902 0.1256 -0.3263 43361TIP3 H286658 3.511 5.573 3.612 0.8940 1.2020 0.3471 43362TIP3 OH286659 9.144 9.393 4.292 -0.4600 0.0748 0.1865 43362TIP3 H186660 9.177 9.340 4.365 0.3748 -1.2704 -1.1083 43362TIP3 H286661 9.105 9.469 4.334 1.6630 0.2929 1.9766 43363TIP3 OH286662 3.838 4.422 1.982 0.3024 -0.0245 0.5239 43363TIP3 H186663 3.797 4.354 2.035 1.9426 -0.9257 0.6690 43363TIP3 H286664 3.922 4.386 1.955 0.0842 0.8952 -1.6560 43364TIP3 OH286665 8.909 0.360 1.138 -0.2386 0.3079 0.3395 43364TIP3 H186666 8.894 0.265 1.141 0.7875 0.0967 -0.4730 43364TIP3 H286667 8.823 0.397 1.121 -0.3621 -0.6370 -1.3311 43365TIP3 OH286668 6.042 2.296 3.924 -0.0992 0.0912 0.1150 43365TIP3 H186669 5.952 2.322 3.943 0.5686 2.2031 0.7051 43365TIP3 H286670 6.065 2.345 3.845 0.5412 -0.4149 -0.0233 43366TIP3 OH286671 3.859 6.870 3.166 0.8814 -0.4266 -0.7779 43366TIP3 H186672 3.900 6.949 3.130 0.6276 -0.1965 -0.5682 43366TIP3 H286673 3.933 6.811 3.183 1.2093 0.2281 0.1853 43367TIP3 OH286674 2.537 0.625 4.573 0.8454 0.0874 -0.5939 43367TIP3 H186675 2.550 0.546 4.521 1.2307 0.5039 -1.1568 43367TIP3 H286676 2.463 0.669 4.531 -0.5730 -0.8703 0.8511 43368TIP3 OH286677 9.317 11.117 1.910 0.6319 0.2201 0.3690 43368TIP3 H186678 9.241 11.068 1.941 1.6098 -1.6765 -0.0709 43368TIP3 H286679 9.286 11.208 1.904 -1.4707 -0.4202 0.5740 43369TIP3 OH286680 9.386 10.760 3.343 0.0334 0.6879 0.1805 43369TIP3 H186681 9.334 10.791 3.417 0.4708 1.8898 0.0025 43369TIP3 H286682 9.321 10.736 3.277 -0.4170 -1.4790 1.2992 43370TIP3 OH286683 8.437 5.914 4.130 0.4696 -0.0289 -0.0118 43370TIP3 H186684 8.481 5.996 4.106 0.7234 0.0863 0.8410 43370TIP3 H286685 8.344 5.933 4.118 0.5345 0.3400 0.0603 43371TIP3 OH286686 2.091 11.154 2.147 -0.5085 0.4466 0.6403 43371TIP3 H186687 2.006 11.133 2.108 -0.0256 3.0894 -2.2498 43371TIP3 H286688 2.153 11.148 2.074 1.8013 -0.9592 2.5694 43372TIP3 OH286689 7.195 2.530 13.419 -0.4565 -0.0584 -0.0709 43372TIP3 H186690 7.116 2.569 13.456 0.3595 0.8487 0.7805 43372TIP3 H286691 7.224 2.595 13.354 0.1907 0.1407 0.4123 43373TIP3 OH286692 7.884 2.306 12.877 0.1958 -0.1099 -0.3173 43373TIP3 H186693 7.806 2.358 12.856 0.4180 0.2333 -0.2910 43373TIP3 H286694 7.861 2.262 12.959 0.8206 1.6680 0.8618 43374TIP3 OH286695 4.240 3.985 5.121 -0.1370 -0.1088 0.3163 43374TIP3 H186696 4.316 3.932 5.146 0.7540 1.7556 1.7813 43374TIP3 H286697 4.222 3.960 5.030 1.3563 -1.5930 0.3889 43375TIP3 OH286698 1.031 10.558 0.819 -0.1672 0.7584 -0.3852 43375TIP3 H186699 0.944 10.542 0.781 -0.1333 -0.5624 0.0465 43375TIP3 H286700 1.075 10.473 0.813 0.9601 1.3223 -0.2456 43376TIP3 OH286701 1.220 4.256 2.180 0.0532 -0.6236 -0.1309 43376TIP3 H186702 1.216 4.301 2.096 -1.8684 -0.3227 0.0687 43376TIP3 H286703 1.170 4.175 2.167 1.1810 -1.4021 0.2626 43377TIP3 OH286704 1.795 9.123 0.509 0.2149 0.0850 0.0993 43377TIP3 H186705 1.724 9.085 0.457 0.9392 0.3428 -1.1025 43377TIP3 H286706 1.756 9.200 0.550 -0.6875 -0.7721 0.9133 43378TIP3 OH286707 4.542 10.805 12.245 0.1242 0.0324 0.2872 43378TIP3 H186708 4.469 10.865 12.262 0.8211 0.8846 0.3872 43378TIP3 H286709 4.501 10.728 12.206 -0.6528 1.2457 -1.4743 43379TIP3 OH286710 10.308 8.842 4.954 0.3842 0.3099 -0.7606 43379TIP3 H186711 10.224 8.821 4.994 0.1916 -0.2092 -1.4397 43379TIP3 H286712 10.336 8.761 4.911 2.0803 -0.0974 0.9151 43380TIP3 OH286713 11.273 9.976 4.057 -0.0802 0.0241 0.1316 43380TIP3 H186714 11.313 10.004 4.140 -0.7565 0.2097 0.3984 43380TIP3 H286715 11.333 9.909 4.024 0.4108 0.2323 0.5674 43381TIP3 OH286716 1.381 4.171 1.856 0.1551 -0.3737 0.0529 43381TIP3 H186717 1.404 4.206 1.770 -1.5847 0.1005 -0.2611 43381TIP3 H286718 1.354 4.081 1.839 0.7345 -0.5911 0.2600 43382TIP3 OH286719 2.417 9.657 5.138 0.4364 -0.2490 0.1452 43382TIP3 H186720 2.494 9.617 5.180 0.2825 -0.3433 0.3403 43382TIP3 H286721 2.369 9.583 5.102 0.0838 -0.2598 0.6173 43383TIP3 OH286722 10.293 11.324 2.400 -0.1502 0.1399 0.6700 43383TIP3 H186723 10.261 11.340 2.489 -0.9638 2.0862 0.0848 43383TIP3 H286724 10.230 11.263 2.362 -0.5646 0.3419 1.0256 43384TIP3 OH286725 6.630 4.625 2.795 0.4925 -0.5094 -0.1827 43384TIP3 H186726 6.546 4.624 2.751 0.4003 -0.9455 0.0006 43384TIP3 H286727 6.676 4.700 2.758 0.2260 -0.5806 -0.6590 43385TIP3 OH286728 2.594 -0.018 1.031 -0.2744 -0.3607 0.2193 43385TIP3 H186729 2.661 0.037 1.069 0.4838 -1.1664 0.0750 43385TIP3 H286730 2.516 -0.002 1.085 0.6231 -1.0754 1.7962 43386TIP3 OH286731 1.016 4.551 2.119 0.1512 0.1299 -0.5947 43386TIP3 H186732 1.101 4.581 2.151 0.1296 0.3254 -0.7241 43386TIP3 H286733 0.954 4.615 2.153 0.0803 0.1050 -0.6779 43387TIP3 OH286734 8.485 1.604 3.469 -0.2434 0.8824 -0.2742 43387TIP3 H186735 8.458 1.680 3.417 1.4296 0.2293 -2.2366 43387TIP3 H286736 8.527 1.546 3.406 -0.6436 -1.2758 1.3511 43388TIP3 OH286737 10.143 8.603 3.104 -0.2281 -0.4278 0.2033 43388TIP3 H186738 10.213 8.661 3.072 0.3692 -0.6776 1.0269 43388TIP3 H286739 10.064 8.657 3.101 0.3491 0.5172 1.1727 43389TIP3 OH286740 2.427 3.849 4.182 0.4079 0.0656 0.4834 43389TIP3 H186741 2.509 3.873 4.139 1.5914 1.3398 3.2308 43389TIP3 H286742 2.381 3.931 4.198 -1.2197 -0.5833 -0.5379 43390TIP3 OH286743 0.743 9.538 4.358 -0.4185 -0.0418 -0.1235 43390TIP3 H186744 0.809 9.593 4.399 0.9710 -2.0477 0.4718 43390TIP3 H286745 0.663 9.592 4.360 0.5237 1.4351 1.6200 43391TIP3 OH286746 11.173 7.388 3.399 -0.6705 0.4225 0.3534 43391TIP3 H186747 11.079 7.401 3.386 -0.6599 0.5831 0.4393 43391TIP3 H286748 11.211 7.403 3.313 -0.9410 -1.7452 -0.1945 43392TIP3 OH286749 3.158 4.359 4.783 0.0811 0.1115 -0.5159 43392TIP3 H186750 3.176 4.368 4.877 0.2847 2.1516 -0.7083 43392TIP3 H286751 3.173 4.267 4.765 0.5746 -0.2231 1.3513 43393TIP3 OH286752 0.846 10.463 13.027 -0.4256 0.3320 0.3143 43393TIP3 H186753 0.859 10.375 13.060 1.0443 0.2241 -0.4556 43393TIP3 H286754 0.872 10.458 12.935 -0.6106 1.4972 0.1820 43394TIP3 OH286755 3.518 6.497 3.469 -0.1441 -0.4249 -0.2022 43394TIP3 H186756 3.504 6.585 3.433 1.3327 -0.4995 -1.0285 43394TIP3 H286757 3.509 6.509 3.563 1.0704 0.8429 -0.2147 43395TIP3 OH286758 5.696 0.594 3.855 0.2805 -0.4825 0.0061 43395TIP3 H186759 5.784 0.600 3.819 0.6073 0.2779 0.9007 43395TIP3 H286760 5.708 0.560 3.943 -0.2664 0.1400 0.3306 43396TIP3 OH286761 1.922 8.718 2.800 -0.0710 0.1498 0.4934 43396TIP3 H186762 1.972 8.702 2.880 -1.3902 1.7660 1.7207 43396TIP3 H286763 1.974 8.678 2.730 0.8030 -1.9013 2.2127 43397TIP3 OH286764 1.868 10.504 1.048 0.5270 0.6235 -0.3393 43397TIP3 H186765 1.821 10.538 0.971 -1.2127 1.0424 0.8561 43397TIP3 H286766 1.923 10.578 1.076 -1.4106 1.7022 0.8032 43398TIP3 OH286767 11.250 11.436 2.390 0.0663 0.2782 -0.4981 43398TIP3 H186768 11.202 11.406 2.467 -0.0514 -0.2123 -0.7542 43398TIP3 H286769 11.336 11.393 2.398 -0.4228 -0.9110 -1.3501 43399TIP3 OH286770 4.699 11.089 11.046 -0.3033 -0.3851 -0.6354 43399TIP3 H186771 4.611 11.079 11.009 -0.5480 0.7237 -0.4117 43399TIP3 H286772 4.717 11.183 11.036 0.2409 -0.3413 0.6603 43400TIP3 OH286773 11.310 4.900 0.940 -0.3083 0.4528 0.2578 43400TIP3 H186774 11.366 4.829 0.908 -0.7132 -0.1811 0.9462 43400TIP3 H286775 11.261 4.928 0.862 0.5854 0.6825 -0.2434 43401TIP3 OH286776 6.573 0.125 3.456 0.3369 0.0287 0.1338 43401TIP3 H186777 6.664 0.125 3.424 0.2088 1.2200 -0.2986 43401TIP3 H286778 6.576 0.074 3.537 1.2156 -0.6981 -0.3312 43402TIP3 OH286779 9.487 3.689 2.946 -0.4614 -0.1569 0.4561 43402TIP3 H186780 9.438 3.616 2.908 1.5091 -1.4976 0.3757 43402TIP3 H286781 9.521 3.654 3.029 -0.6418 1.1461 1.0988 43403TIP3 OH286782 9.278 0.390 4.127 -0.1447 0.2975 -0.3901 43403TIP3 H186783 9.315 0.479 4.130 -2.0871 1.1482 0.6455 43403TIP3 H286784 9.351 0.333 4.151 0.3747 1.9455 2.4519 43404TIP3 OH286785 1.663 8.218 3.812 -0.2106 0.0835 -0.6535 43404TIP3 H186786 1.595 8.261 3.760 0.7948 -2.0929 -4.1032 43404TIP3 H286787 1.717 8.172 3.748 2.1715 -1.5672 2.2637 43405TIP3 OH286788 3.165 11.120 2.304 0.5503 -0.0137 -0.6533 43405TIP3 H186789 3.258 11.100 2.314 0.7888 0.8338 -1.0579 43405TIP3 H286790 3.123 11.035 2.294 0.8315 -0.6931 2.8389 43406TIP3 OH286791 7.076 0.166 3.413 0.2395 0.1675 0.1532 43406TIP3 H186792 7.126 0.184 3.333 0.5773 1.7862 0.6838 43406TIP3 H286793 7.039 0.251 3.437 -1.8297 -0.7652 0.4346 43407TIP3 OH286794 0.499 8.223 3.652 0.3810 -0.5998 -0.0264 43407TIP3 H186795 0.568 8.199 3.589 -0.3093 0.3089 -1.1661 43407TIP3 H286796 0.479 8.314 3.632 0.1979 -0.2451 1.6104 43408TIP3 OH286797 9.642 8.586 4.084 0.0522 0.3324 -0.3484 43408TIP3 H186798 9.726 8.561 4.123 -1.6921 -1.5406 2.6956 43408TIP3 H286799 9.627 8.522 4.014 -0.1501 -1.4226 1.2111 43409TIP3 OH286800 11.456 8.965 12.676 -0.1567 -0.4886 -0.6531 43409TIP3 H186801 11.385 8.901 12.684 -0.0829 -0.5188 -0.2606 43409TIP3 H286802 11.412 9.045 12.648 -0.1041 -1.0377 -2.4728 43410TIP3 OH286803 7.331 6.857 0.399 -0.0739 0.2309 -0.3205 43410TIP3 H186804 7.261 6.918 0.422 -2.3676 -1.9515 -1.1432 43410TIP3 H286805 7.387 6.854 0.477 -1.5095 1.1802 0.7884 43411TIP3 OH286806 5.115 3.700 1.681 0.9876 -0.2261 -0.5310 43411TIP3 H186807 5.069 3.616 1.672 0.8404 -0.0560 -1.5628 43411TIP3 H286808 5.182 3.684 1.747 0.0164 -0.7269 0.3537 43412TIP3 OH286809 10.656 7.979 10.991 -0.5545 -0.5552 0.2590 43412TIP3 H186810 10.696 7.930 11.063 -2.8154 -0.8346 1.4297 43412TIP3 H286811 10.730 8.012 10.940 1.0906 -2.2923 1.3883 43413TIP3 OH286812 2.526 5.776 4.845 -0.7985 0.7822 -0.6075 43413TIP3 H186813 2.434 5.788 4.870 -1.1638 -1.1610 -0.8141 43413TIP3 H286814 2.576 5.805 4.921 -1.7971 -2.7608 1.6465 43414TIP3 OH286815 2.404 11.104 9.967 -0.3369 -0.2342 -0.1372 43414TIP3 H186816 2.433 11.077 9.880 -0.2586 -0.2752 -0.0983 43414TIP3 H286817 2.319 11.060 9.978 -0.4837 0.0004 -0.3089 43415TIP3 OH286818 1.039 9.623 1.195 0.2642 0.3113 -0.7918 43415TIP3 H186819 1.087 9.547 1.162 -0.1881 -0.4694 0.2755 43415TIP3 H286820 0.948 9.594 1.196 -0.1490 1.4769 -1.9826 43416TIP3 OH286821 10.008 5.772 2.884 1.3730 0.6179 0.2682 43416TIP3 H186822 9.920 5.776 2.846 1.6899 2.3408 -0.4053 43416TIP3 H286823 10.019 5.857 2.928 3.1869 1.0499 -0.8912 43417TIP3 OH286824 11.055 1.690 3.268 0.1330 0.5067 -0.1879 43417TIP3 H186825 11.069 1.603 3.231 -1.1800 0.5457 -0.8325 43417TIP3 H286826 11.002 1.736 3.203 -0.3352 1.3416 0.7512 43418TIP3 OH286827 3.204 0.647 11.853 -0.3422 -0.4382 -0.3805 43418TIP3 H186828 3.292 0.642 11.816 -0.7167 -0.0029 -1.3671 43418TIP3 H286829 3.217 0.639 11.948 1.1352 2.9962 -0.1236 43419TIP3 OH286830 11.498 0.369 3.501 -0.0623 0.3193 0.3526 43419TIP3 H186831 11.492 0.299 3.436 -0.1601 2.2929 -1.9153 43419TIP3 H286832 11.415 0.366 3.548 -1.1495 0.4886 -1.4748 43420TIP3 OH286833 7.026 7.368 4.163 -0.2910 -0.0132 0.1700 43420TIP3 H186834 6.935 7.378 4.134 -0.1151 0.4997 -0.2017 43420TIP3 H286835 7.057 7.457 4.178 -0.2443 -0.2313 1.5512 43421TIP3 OH286836 1.194 6.369 3.962 0.1559 -0.5521 0.0900 43421TIP3 H186837 1.196 6.445 4.020 -0.2133 -1.5975 1.5021 43421TIP3 H286838 1.231 6.297 4.013 0.2624 -1.4064 -1.1256 43422TIP3 OH286839 6.508 8.833 2.899 -1.0161 0.4908 0.8613 43422TIP3 H186840 6.447 8.887 2.950 0.0858 1.4851 1.1799 43422TIP3 H286841 6.457 8.805 2.823 -1.5986 2.0890 0.6232 43423TIP3 OH286842 3.019 6.113 2.239 0.1385 0.1013 -0.2638 43423TIP3 H186843 3.063 6.035 2.206 0.8216 -0.0699 1.0130 43423TIP3 H286844 3.089 6.174 2.260 -0.0664 -0.5363 2.7301 43424TIP3 OH286845 6.248 9.515 3.948 0.5021 0.0941 -0.1040 43424TIP3 H186846 6.283 9.600 3.922 -0.0325 0.3630 0.0281 43424TIP3 H286847 6.192 9.488 3.875 -1.0842 0.8999 0.7391 43425TIP3 OH286848 4.998 11.141 1.160 0.0130 0.0795 -0.9027 43425TIP3 H186849 4.961 11.148 1.072 -0.2465 -0.6389 -0.8593 43425TIP3 H286850 4.951 11.068 1.200 -1.1758 1.5154 0.4891 43426TIP3 OH286851 3.205 6.051 11.894 0.3914 0.4248 0.4920 43426TIP3 H186852 3.114 6.025 11.910 0.2848 0.2688 -0.3139 43426TIP3 H286853 3.198 6.138 11.855 0.4125 -0.5158 -1.7809 43427TIP3 OH286854 11.001 1.975 0.393 -0.0757 0.8967 -0.1380 43427TIP3 H186855 10.909 1.960 0.416 0.3998 -0.6414 0.9775 43427TIP3 H286856 11.018 1.912 0.322 0.6308 -0.3491 1.0942 43428TIP3 OH286857 0.380 9.066 1.361 0.5284 -0.4212 -0.3150 43428TIP3 H186858 0.295 9.025 1.380 0.4383 -0.8340 -1.5097 43428TIP3 H286859 0.430 8.998 1.316 0.4312 0.6922 -2.2357 43429TIP3 OH286860 1.142 11.129 1.134 -0.1443 0.1741 -0.4158 43429TIP3 H186861 1.150 11.193 1.204 -1.8213 -1.3701 1.3048 43429TIP3 H286862 1.210 11.064 1.153 -2.0350 -1.4681 1.2989 43430TIP3 OH286863 2.876 11.470 12.637 0.0774 0.7201 -0.3015 43430TIP3 H186864 2.849 11.476 12.545 0.2202 -2.1952 -0.6344 43430TIP3 H286865 2.952 11.528 12.643 0.8508 0.0503 -2.3984 43431TIP3 OH286866 7.804 10.133 13.097 -0.2526 -0.0997 -0.1323 43431TIP3 H186867 7.869 10.135 13.167 -1.1111 -0.4337 0.6773 43431TIP3 H286868 7.854 10.103 13.020 0.9731 1.4467 0.0025 43432TIP3 OH286869 1.325 11.547 3.752 0.0367 0.0560 0.3419 43432TIP3 H186870 1.288 11.459 3.749 1.5692 -0.6342 -2.0908 43432TIP3 H286871 1.308 11.582 3.664 0.3419 1.7939 0.9480 43433TIP3 OH286872 7.729 8.045 3.531 -0.1622 0.3673 -0.0961 43433TIP3 H186873 7.696 7.966 3.488 -0.3015 0.5972 -0.4157 43433TIP3 H286874 7.800 8.075 3.473 1.0725 -0.5036 0.9256 43434TIP3 OH286875 1.614 8.385 0.042 -0.2935 0.3431 -0.3075 43434TIP3 H186876 1.691 8.369 -0.012 -1.8332 -2.5204 -1.8794 43434TIP3 H286877 1.550 8.321 0.012 -2.2233 0.4526 3.1073 43435TIP3 OH286878 9.613 0.834 1.210 0.0403 0.2594 0.0272 43435TIP3 H186879 9.649 0.884 1.136 -0.4431 1.2712 0.4530 43435TIP3 H286880 9.588 0.750 1.172 1.1298 0.2186 -0.6593 43436TIP3 OH286881 5.393 0.944 1.606 0.6171 0.3491 0.2095 43436TIP3 H186882 5.446 0.876 1.564 1.4692 0.6865 0.7127 43436TIP3 H286883 5.437 0.960 1.690 -0.8418 -0.0763 1.0971 43437TIP3 OH286884 3.157 7.870 4.848 -0.0077 0.6800 0.0576 43437TIP3 H186885 3.184 7.960 4.832 -1.0651 0.9790 -0.1659 43437TIP3 H286886 3.203 7.819 4.781 0.7038 1.0252 0.2733 43438TIP3 OH286887 4.301 0.334 1.383 0.2427 -0.1734 -0.0786 43438TIP3 H186888 4.270 0.424 1.374 -0.4956 -0.5873 -2.2299 43438TIP3 H286889 4.393 0.342 1.408 0.1046 1.1587 0.0615 43439TIP3 OH286890 5.073 2.016 2.681 -0.4540 0.1830 -0.3070 43439TIP3 H186891 5.165 2.042 2.677 -0.2981 -0.4510 -1.7138 43439TIP3 H286892 5.074 1.937 2.736 -0.0591 -0.1441 -0.7671 43440TIP3 OH286893 4.160 7.648 0.976 -0.6177 -0.1812 0.8652 43440TIP3 H186894 4.214 7.720 0.942 -0.1487 -0.7738 0.3267 43440TIP3 H286895 4.171 7.653 1.071 0.9840 -0.7098 0.7490 43441TIP3 OH286896 5.139 9.834 4.153 0.5257 0.2963 0.6775 43441TIP3 H186897 5.162 9.926 4.140 -0.9912 0.6034 -0.0056 43441TIP3 H286898 5.221 9.787 4.142 0.6110 1.0700 -4.2228 43442TIP3 OH286899 5.883 10.615 5.128 0.0146 0.2475 -0.3615 43442TIP3 H186900 5.819 10.664 5.180 1.0277 1.7204 -0.4400 43442TIP3 H286901 5.842 10.530 5.114 -1.1142 0.4950 1.1753 43443TIP3 OH286902 8.199 0.716 4.192 -0.2892 -0.0742 0.0918 43443TIP3 H186903 8.280 0.742 4.150 -0.4047 -0.6824 -0.5244 43443TIP3 H286904 8.219 0.717 4.286 0.4124 -0.1711 -0.0517 43444TIP3 OH286905 4.788 8.318 3.377 -0.5476 -0.2236 0.3513 43444TIP3 H186906 4.820 8.407 3.385 -1.4882 0.3532 -1.6939 43444TIP3 H286907 4.867 8.265 3.364 -0.0770 0.4721 0.3467 43445TIP3 OH286908 10.477 0.050 2.512 0.3119 -0.2269 -0.2364 43445TIP3 H186909 10.461 0.008 2.428 -0.7188 -0.9967 0.3252 43445TIP3 H286910 10.415 0.010 2.572 1.0754 0.2476 0.9242 43446TIP3 OH286911 9.065 7.535 3.948 -0.1430 -0.3381 -0.3286 43446TIP3 H186912 9.033 7.602 3.888 0.3571 -0.4568 -0.7375 43446TIP3 H286913 9.034 7.452 3.911 0.8928 -0.4816 -0.9162 43447TIP3 OH286914 4.401 7.403 1.688 -0.3464 0.2017 -0.3245 43447TIP3 H186915 4.328 7.342 1.693 -1.5042 1.3716 -1.8719 43447TIP3 H286916 4.372 7.480 1.736 0.1864 0.3980 -0.3086 43448TIP3 OH286917 6.229 0.336 0.264 0.3500 -0.0774 -0.5929 43448TIP3 H186918 6.186 0.382 0.192 -1.5627 0.2413 0.6731 43448TIP3 H286919 6.212 0.243 0.247 0.1741 -0.0188 -0.7339 43449TIP3 OH286920 5.654 1.755 12.223 -0.6436 -0.4671 0.0817 43449TIP3 H186921 5.711 1.746 12.300 1.7271 -2.3766 -1.7434 43449TIP3 H286922 5.689 1.831 12.176 -1.5690 0.1912 0.4179 43450TIP3 OH286923 1.614 2.733 4.027 -0.1517 0.0031 -0.1829 43450TIP3 H186924 1.660 2.765 4.105 0.2668 0.5761 -0.6514 43450TIP3 H286925 1.607 2.639 4.040 1.0395 -0.0780 -0.0251 43451TIP3 OH286926 6.963 1.102 3.813 -1.0535 -0.5777 -0.3259 43451TIP3 H186927 6.992 1.011 3.822 -2.4496 -1.1664 -1.4528 43451TIP3 H286928 6.868 1.098 3.821 -1.0791 0.9428 0.5754 43452TIP3 OH286929 0.540 5.912 3.688 0.2312 -0.2865 -0.2096 43452TIP3 H186930 0.623 5.873 3.660 1.0833 1.2937 0.0100 43452TIP3 H286931 0.559 6.005 3.696 -1.0346 -0.1515 1.8178 43453TIP3 OH286932 4.621 10.918 2.012 0.3745 0.2690 0.0407 43453TIP3 H186933 4.568 10.973 1.954 0.9990 1.5927 0.6896 43453TIP3 H286934 4.651 10.847 1.956 0.0179 0.8931 -0.9713 43454TIP3 OH286935 2.360 1.075 4.304 -0.7197 -0.3595 0.3844 43454TIP3 H186936 2.440 1.031 4.336 -0.4374 0.1411 0.3744 43454TIP3 H286937 2.356 1.156 4.353 -0.0280 0.6504 -1.1343 43455TIP3 OH286938 3.628 10.068 5.303 0.4173 0.1349 0.1693 43455TIP3 H186939 3.552 10.101 5.352 0.5751 -0.5024 0.8625 43455TIP3 H286940 3.591 10.005 5.241 0.2283 0.8708 -0.4797 43456TIP3 OH286941 1.537 8.493 4.116 0.0896 0.0626 -0.0827 43456TIP3 H186942 1.547 8.428 4.185 0.4279 0.7835 0.5607 43456TIP3 H286943 1.615 8.482 4.061 0.5397 0.4286 0.4666 43457TIP3 OH286944 6.134 3.176 12.831 0.5151 0.9167 -0.4242 43457TIP3 H186945 6.163 3.146 12.744 1.2273 -0.0784 0.1249 43457TIP3 H286946 6.157 3.103 12.889 -2.6470 0.2726 0.1778 43458TIP3 OH286947 0.935 10.322 2.705 -0.1231 -0.0561 -0.4746 43458TIP3 H186948 0.930 10.227 2.700 1.0246 -0.1753 0.2324 43458TIP3 H286949 0.854 10.353 2.663 -1.1610 -1.3634 0.4789 43459TIP3 OH286950 3.646 10.971 5.604 0.0560 -0.5201 0.1245 43459TIP3 H186951 3.656 11.066 5.596 1.1256 -0.5402 0.9415 43459TIP3 H286952 3.709 10.934 5.542 -0.1339 -0.6850 0.0303 43460TIP3 OH286953 7.668 6.933 0.726 0.4685 -0.4395 -0.4190 43460TIP3 H186954 7.716 6.851 0.715 0.5674 -0.4386 0.0157 43460TIP3 H286955 7.651 6.962 0.636 1.8178 -0.1257 -0.5977 43461TIP3 OH286956 2.906 1.383 2.902 -0.0275 -0.4998 0.0647 43461TIP3 H186957 2.870 1.363 2.815 -1.2976 1.4997 0.0586 43461TIP3 H286958 2.891 1.304 2.953 -1.0305 -1.0382 -1.0232 43462TIP3 OH286959 9.270 4.293 2.027 0.4581 -0.1973 0.2767 43462TIP3 H186960 9.234 4.205 2.027 4.4068 -2.0766 -1.3935 43462TIP3 H286961 9.285 4.313 1.934 -1.3159 2.8304 0.4831 43463TIP3 OH286962 6.359 8.115 4.139 0.0907 -0.7780 -0.9660 43463TIP3 H186963 6.289 8.137 4.077 0.6980 -0.8410 -1.6920 43463TIP3 H286964 6.439 8.140 4.093 0.4923 0.2959 0.2707 43464TIP3 OH286965 2.628 10.730 4.616 -0.1192 -0.3734 -0.0967 43464TIP3 H186966 2.594 10.800 4.671 1.3424 0.1827 0.1397 43464TIP3 H286967 2.599 10.649 4.659 0.8938 0.0545 1.4794 43465TIP3 OH286968 10.786 1.379 3.064 -0.2666 0.4646 0.1794 43465TIP3 H186969 10.713 1.353 3.008 -0.9934 -1.6697 1.9777 43465TIP3 H286970 10.779 1.323 3.141 -0.3693 4.2931 3.3175 43466TIP3 OH286971 11.336 1.722 11.092 0.1120 -0.1218 0.0303 43466TIP3 H186972 11.418 1.771 11.083 -1.1048 1.9508 -0.3890 43466TIP3 H286973 11.332 1.699 11.185 1.3969 -0.7008 -0.0406 43467TIP3 OH286974 3.236 2.654 0.496 -0.6110 0.0875 -0.1112 43467TIP3 H186975 3.153 2.685 0.461 -0.8730 -0.0481 0.3909 43467TIP3 H286976 3.214 2.574 0.543 -0.2490 0.2393 0.3235 43468TIP3 OH286977 4.028 5.286 9.571 -0.0741 -0.4718 -0.4495 43468TIP3 H186978 4.015 5.229 9.646 -1.2388 1.9766 1.3223 43468TIP3 H286979 3.949 5.274 9.518 -0.5028 -0.1845 0.1246 43469TIP3 OH286980 9.083 7.144 3.103 -0.4014 0.0263 0.4347 43469TIP3 H186981 9.094 7.235 3.131 0.7097 0.3292 -0.8402 43469TIP3 H286982 9.088 7.093 3.183 -2.1960 1.1406 1.3155 43470TIP3 OH286983 5.385 7.904 4.095 0.4238 -0.7075 0.4499 43470TIP3 H186984 5.465 7.873 4.052 0.5168 0.4406 -0.2662 43470TIP3 H286985 5.316 7.846 4.063 0.8520 -1.2593 0.5129 43471TIP3 OH286986 1.162 5.605 1.730 -0.1387 0.2321 0.1739 43471TIP3 H186987 1.093 5.635 1.671 -0.7356 0.0373 0.7598 43471TIP3 H286988 1.237 5.661 1.709 -0.0608 -0.3881 -1.3536 43472TIP3 OH286989 7.269 10.384 2.424 -0.1234 0.3807 -0.2718 43472TIP3 H186990 7.287 10.398 2.517 1.8087 -1.8613 -0.2141 43472TIP3 H286991 7.347 10.418 2.380 -0.9332 1.2231 -1.0986 43473TIP3 OH286992 1.348 0.159 1.125 1.1005 0.3431 0.4275 43473TIP3 H186993 1.394 0.200 1.199 0.0586 3.3624 -0.4546 43473TIP3 H286994 1.261 0.139 1.160 0.9824 0.7183 0.3595 43474TIP3 OH286995 2.009 6.885 4.582 -0.2810 0.2421 0.2944 43474TIP3 H186996 2.070 6.841 4.643 -0.1174 -0.2408 -0.2065 43474TIP3 H286997 2.035 6.853 4.496 0.4014 1.9977 -0.1939 43475TIP3 OH286998 4.009 11.583 4.798 -0.2943 0.5774 -0.1057 43475TIP3 H186999 4.078 11.537 4.847 -1.1465 0.3423 0.9281 43475TIP3 H287000 3.943 11.516 4.783 -1.6198 1.4334 1.5447 43476TIP3 OH287001 7.103 3.013 1.401 -0.4966 0.6502 0.4451 43476TIP3 H187002 7.008 3.026 1.397 -0.4032 1.1332 -0.4453 43476TIP3 H287003 7.117 2.925 1.366 -0.4839 1.2282 -1.0410 43477TIP3 OH287004 1.618 3.185 2.918 -0.2459 -0.0609 0.2427 43477TIP3 H187005 1.534 3.173 2.873 0.3680 1.1829 -1.3500 43477TIP3 H287006 1.603 3.260 2.976 -0.0260 0.7081 -0.6715 43478TIP3 OH287007 11.219 8.832 12.916 0.2245 0.1123 -0.3224 43478TIP3 H187008 11.146 8.879 12.957 -1.5417 -2.3609 -0.4075 43478TIP3 H287009 11.279 8.812 12.988 -0.7009 -0.4154 0.3248 43479TIP3 OH287010 8.630 11.116 13.375 0.0212 0.0964 0.9335 43479TIP3 H187011 8.672 11.163 13.447 -3.8624 3.9249 1.1397 43479TIP3 H287012 8.556 11.072 13.416 -1.1452 0.7665 -0.3456 43480TIP3 OH287013 10.821 6.326 13.399 0.3293 1.1499 0.5979 43480TIP3 H187014 10.832 6.279 13.482 2.0740 0.7092 0.1573 43480TIP3 H287015 10.821 6.257 13.332 2.0848 1.6631 0.0106 43481TIP3 OH287016 11.402 0.068 3.051 0.6216 -0.5536 -0.6510 43481TIP3 H187017 11.387 -0.014 3.098 1.1312 0.1211 0.7335 43481TIP3 H287018 11.329 0.074 2.989 -1.1722 -0.5341 1.3617 43482TIP3 OH287019 3.734 7.589 3.305 -0.6766 -0.2408 0.0199 43482TIP3 H187020 3.660 7.586 3.243 0.3656 0.1309 -1.2879 43482TIP3 H287021 3.761 7.680 3.305 0.7309 -0.6349 -0.6959 43483TIP3 OH287022 2.586 1.061 1.662 0.2321 -0.5547 -0.0449 43483TIP3 H187023 2.681 1.053 1.666 0.4471 1.6885 1.9912 43483TIP3 H287024 2.571 1.140 1.609 -0.5359 -1.0064 -0.5230 43484TIP3 OH287025 4.315 11.417 11.500 0.6561 0.0382 0.4568 43484TIP3 H187026 4.406 11.446 11.494 0.4957 0.3768 -0.3874 43484TIP3 H287027 4.307 11.383 11.589 1.3793 0.7894 0.8219 43485TIP3 OH287028 6.040 10.638 0.278 -0.1779 0.0413 -0.0381 43485TIP3 H187029 6.097 10.607 0.348 -0.7623 0.5386 0.6747 43485TIP3 H287030 6.016 10.727 0.305 -1.4918 -0.2490 -0.1944 43486TIP3 OH287031 11.158 4.248 12.694 -0.8242 0.2011 -0.1364 43486TIP3 H187032 11.192 4.182 12.755 -0.7459 -0.8901 -1.3078 43486TIP3 H287033 11.156 4.329 12.744 -0.9153 -0.6934 1.3507 43487TIP3 OH287034 4.361 0.425 11.244 0.5032 0.2823 -0.3674 43487TIP3 H187035 4.444 0.400 11.284 0.4781 -0.3164 -0.6890 43487TIP3 H287036 4.355 0.373 11.164 -1.1511 -1.2868 0.6897 43488TIP3 OH287037 11.303 6.304 4.383 0.2098 -0.4164 0.1709 43488TIP3 H187038 11.323 6.277 4.473 -0.5697 -0.0354 0.4736 43488TIP3 H287039 11.268 6.225 4.342 2.1698 -1.0641 -0.3408 43489TIP3 OH287040 1.008 0.880 3.917 0.3086 -0.2996 0.4648 43489TIP3 H187041 1.025 0.883 3.823 0.0973 1.3486 0.4548 43489TIP3 H287042 1.095 0.890 3.957 0.2417 0.4813 0.4292 43490TIP3 OH287043 7.866 6.172 9.465 0.1328 -0.4563 -0.1711 43490TIP3 H187044 7.909 6.245 9.510 0.3591 -0.3743 -0.5161 43490TIP3 H287045 7.870 6.195 9.372 0.4980 -1.0533 -0.3134 43491TIP3 OH287046 5.577 1.551 4.443 0.4533 0.3095 -0.8795 43491TIP3 H187047 5.529 1.471 4.465 -0.6318 1.2418 0.2226 43491TIP3 H287048 5.516 1.622 4.461 0.9630 1.3750 -2.9938 43492TIP3 OH287049 7.928 0.258 2.364 0.1185 0.2227 0.4701 43492TIP3 H187050 7.945 0.166 2.342 -1.2024 0.1155 -0.1994 43492TIP3 H287051 7.896 0.297 2.282 -0.2493 1.0365 0.9892 43493TIP3 OH287052 4.646 2.941 2.342 0.3665 -0.9138 -0.7505 43493TIP3 H187053 4.685 2.929 2.428 -0.0612 0.6475 -0.3191 43493TIP3 H287054 4.719 2.933 2.280 0.9618 -0.3495 -0.1248 43494TIP3 OH287055 8.709 9.192 3.018 -0.2772 -0.5758 -0.3693 43494TIP3 H187056 8.721 9.134 2.943 0.2262 0.2740 -0.9663 43494TIP3 H287057 8.672 9.272 2.980 0.9318 0.2438 0.1162 43495TIP3 OH287058 0.856 7.844 5.231 -0.0026 -0.3627 0.1422 43495TIP3 H187059 0.914 7.825 5.304 -0.9788 0.0079 1.0433 43495TIP3 H287060 0.844 7.939 5.234 1.0698 -0.1388 -1.3979 43496TIP3 OH287061 0.024 7.658 0.052 0.3099 0.0304 -0.3063 43496TIP3 H187062 0.033 7.569 0.086 -1.4773 -0.1148 -0.1047 43496TIP3 H287063 0.009 7.646 -0.041 -0.4866 0.0612 -0.1920 43497TIP3 OH287064 9.188 10.466 0.188 -0.1458 0.3880 0.5145 43497TIP3 H187065 9.200 10.446 0.281 0.0992 -0.1910 0.3566 43497TIP3 H287066 9.161 10.383 0.149 0.5142 0.4521 -0.0764 43498TIP3 OH287067 5.068 10.612 12.983 -0.1239 0.2209 0.0863 43498TIP3 H187068 5.134 10.543 12.997 0.2682 0.1635 -1.8070 43498TIP3 H287069 5.008 10.602 13.056 -0.0141 -2.0663 -0.0577 43499TIP3 OH287070 4.591 1.911 4.285 -0.0826 0.5530 0.2843 43499TIP3 H187071 4.532 1.895 4.358 -1.2700 1.1500 -0.5080 43499TIP3 H287072 4.550 1.865 4.211 0.4438 0.9772 -0.2799 43500TIP3 OH287073 10.387 11.032 4.233 0.1771 -0.0927 -0.1726 43500TIP3 H187074 10.445 11.107 4.238 0.4823 -0.2925 -0.6257 43500TIP3 H287075 10.404 10.994 4.147 -1.0962 0.2200 -0.5854 43501TIP3 OH287076 5.948 4.158 1.168 -0.1115 -0.1112 0.4320 43501TIP3 H187077 5.867 4.106 1.170 -0.6295 0.6693 2.5321 43501TIP3 H287078 5.917 4.248 1.177 0.9297 0.3288 -0.3214 43502TIP3 OH287079 4.495 1.307 5.080 -0.0108 -0.6417 0.0328 43502TIP3 H187080 4.448 1.225 5.095 -0.6703 -0.2949 -0.1098 43502TIP3 H287081 4.438 1.357 5.022 0.3728 -0.0639 0.1511 43503TIP3 OH287082 3.881 5.620 1.561 0.1437 -0.0749 -0.5865 43503TIP3 H187083 3.939 5.680 1.608 0.5100 -1.1222 0.3289 43503TIP3 H287084 3.930 5.597 1.482 0.7313 -0.5039 -0.1005 43504TIP3 OH287085 1.360 6.805 2.248 0.0189 0.3866 0.0568 43504TIP3 H187086 1.361 6.854 2.166 -1.7302 -1.2447 -1.0030 43504TIP3 H287087 1.443 6.757 2.248 -0.5826 -0.7148 -1.4895 43505TIP3 OH287088 6.550 9.559 2.619 0.1229 -0.3684 -0.5809 43505TIP3 H187089 6.580 9.468 2.624 0.3434 -0.5165 -3.1961 43505TIP3 H287090 6.495 9.562 2.541 0.1539 1.7566 -0.5860 43506TIP3 OH287091 7.922 11.096 0.165 -1.4525 0.0111 0.2287 43506TIP3 H187092 8.009 11.109 0.202 -0.5903 0.5849 -1.8383 43506TIP3 H287093 7.925 11.010 0.124 -1.1383 0.8293 -1.5653 43507TIP3 OH287094 4.940 11.385 2.421 0.3435 -0.9864 -0.3557 43507TIP3 H187095 4.909 11.468 2.385 -0.3645 0.0341 2.3078 43507TIP3 H287096 5.034 11.384 2.401 0.3128 0.3432 -0.6841 43508TIP3 OH287097 10.743 7.686 12.037 -0.6386 -0.6604 0.1393 43508TIP3 H187098 10.727 7.771 12.079 0.0911 -1.1103 1.3913 43508TIP3 H287099 10.672 7.677 11.973 -1.0050 0.6705 0.3156 43509TIP3 OH287100 0.328 0.567 1.404 0.1374 -0.8241 0.3300 43509TIP3 H187101 0.239 0.597 1.386 0.3373 -0.9322 -0.9564 43509TIP3 H287102 0.339 0.490 1.349 0.6279 -1.5388 1.3902 43510TIP3 OH287103 3.419 8.975 10.894 -0.3033 0.0827 -0.4809 43510TIP3 H187104 3.410 8.923 10.814 3.1100 -0.7481 -0.4731 43510TIP3 H287105 3.365 8.930 10.958 -0.6378 -1.0730 -1.5423 43511TIP3 OH287106 2.955 0.681 3.067 -0.4923 0.9716 0.1533 43511TIP3 H187107 2.945 0.766 3.025 -0.9724 1.6247 1.5045 43511TIP3 H287108 2.890 0.625 3.025 0.3645 1.0226 -1.2992 43512TIP3 OH287109 4.471 2.941 4.444 -0.5993 -0.2389 0.1365 43512TIP3 H187110 4.466 2.971 4.354 1.6325 1.2406 0.4433 43512TIP3 H287111 4.528 2.864 4.440 1.5078 1.2059 0.4883 43513TIP3 OH287112 2.972 5.076 2.514 -0.8246 -0.6891 0.4562 43513TIP3 H187113 3.064 5.098 2.524 -1.2208 1.4892 -0.1755 43513TIP3 H287114 2.971 5.002 2.453 0.4270 0.7931 -1.4801 43514TIP3 OH287115 2.769 1.279 11.888 0.1139 -0.0573 0.4068 43514TIP3 H187116 2.681 1.314 11.899 0.2959 0.0745 1.5582 43514TIP3 H287117 2.786 1.286 11.794 -0.7187 0.8551 0.3062 43515TIP3 OH287118 8.722 0.475 8.768 0.4004 -0.4833 -0.1317 43515TIP3 H187119 8.698 0.513 8.683 -4.1374 -1.1100 0.6078 43515TIP3 H287120 8.697 0.383 8.760 2.6241 -1.2649 1.0493 43516TIP3 OH287121 4.753 2.560 1.997 -0.2328 0.2116 -0.0576 43516TIP3 H187122 4.795 2.552 1.912 -1.0437 4.3863 -1.0414 43516TIP3 H287123 4.669 2.514 1.987 -0.1633 0.3522 -1.3797 43517TIP3 OH287124 5.942 9.190 4.000 0.2253 -0.3382 0.3365 43517TIP3 H187125 5.991 9.247 4.059 -1.0624 1.8532 -0.5884 43517TIP3 H287126 5.853 9.187 4.037 -0.2216 -0.1310 -0.6766 43518TIP3 OH287127 9.384 10.185 0.158 0.2128 -0.0176 0.0322 43518TIP3 H187128 9.406 10.220 0.072 -1.3983 2.5192 0.5545 43518TIP3 H287129 9.289 10.176 0.157 0.2678 -1.0251 1.1908 43519TIP3 OH287130 2.514 6.835 11.404 0.2926 0.8199 0.1270 43519TIP3 H187131 2.577 6.894 11.365 0.1765 0.7980 -0.0955 43519TIP3 H287132 2.434 6.847 11.352 0.3052 0.3794 0.0021 43520TIP3 OH287133 1.125 7.059 2.330 -0.4243 -0.1343 0.7603 43520TIP3 H187134 1.082 6.995 2.387 -1.6120 0.1052 0.1554 43520TIP3 H287135 1.054 7.115 2.299 0.4631 0.8794 0.4975 43521TIP3 OH287136 5.781 1.949 1.621 -0.0008 0.3104 -0.1402 43521TIP3 H187137 5.809 2.014 1.686 -1.9808 0.5323 0.5426 43521TIP3 H287138 5.765 2.000 1.541 -1.2196 0.6321 0.2967 43522TIP3 OH287139 4.175 11.434 5.070 0.5281 0.0202 0.0329 43522TIP3 H187140 4.099 11.377 5.081 0.0116 0.6892 -0.0241 43522TIP3 H287141 4.234 11.383 5.014 0.4698 -0.8184 0.7027 43523TIP3 OH287142 6.515 7.560 3.870 0.0909 0.1176 0.0201 43523TIP3 H187143 6.592 7.507 3.892 0.5324 1.6506 2.6036 43523TIP3 H287144 6.531 7.591 3.782 0.2992 -3.1120 -1.2268 43524TIP3 OH287145 0.534 10.026 4.366 0.5431 0.0633 0.5255 43524TIP3 H187146 0.625 10.032 4.336 0.7751 0.1973 1.2280 43524TIP3 H287147 0.514 9.932 4.364 0.5126 0.0811 -0.1511 43525TIP3 OH287148 11.033 0.757 1.044 -0.3146 -0.2940 0.0359 43525TIP3 H187149 11.010 0.700 1.118 -3.4427 -1.3530 -1.5527 43525TIP3 H287150 11.108 0.714 1.004 0.1636 -0.8219 1.4321 43526TIP3 OH287151 0.681 9.805 1.375 -0.2190 0.1209 0.3578 43526TIP3 H187152 0.759 9.820 1.429 0.2228 1.2196 -0.5350 43526TIP3 H287153 0.677 9.881 1.317 -0.0026 -1.5080 -1.9517 43527TIP3 OH287154 1.651 0.756 2.409 0.3483 -0.0588 -0.3414 43527TIP3 H187155 1.721 0.760 2.473 1.2558 0.5911 -1.3327 43527TIP3 H287156 1.605 0.840 2.418 0.2461 -0.1211 -0.2846 43528TIP3 OH287157 9.039 10.550 13.295 -0.0498 0.2203 -0.4901 43528TIP3 H187158 8.968 10.580 13.351 -0.4573 0.8848 -1.3376 43528TIP3 H287159 9.013 10.577 13.206 1.7012 1.3720 -0.7063 43529TIP3 OH287160 2.882 9.891 4.574 -0.5123 0.1855 -0.2467 43529TIP3 H187161 2.912 9.866 4.661 -0.3919 -0.5320 -0.4846 43529TIP3 H287162 2.819 9.823 4.550 -0.2752 0.1707 -0.8601 43530TIP3 OH287163 4.993 3.749 4.410 -0.1964 -0.3946 -0.1014 43530TIP3 H187164 4.983 3.654 4.408 2.1095 -0.6793 0.2187 43530TIP3 H287165 4.952 3.779 4.328 2.4709 -2.0810 -2.2256 43531TIP3 OH287166 7.776 9.072 1.753 0.2381 -0.1639 -0.8361 43531TIP3 H187167 7.821 9.141 1.704 -0.4689 2.2559 1.6823 43531TIP3 H287168 7.841 9.039 1.815 0.1201 -0.6948 -0.9852 43532TIP3 OH287169 1.212 4.230 3.060 -0.0472 -0.4571 -0.0401 43532TIP3 H187170 1.142 4.165 3.049 -0.8408 0.4135 -0.2932 43532TIP3 H287171 1.212 4.247 3.154 -0.3227 -0.3048 -0.0658 43533TIP3 OH287172 6.249 9.095 3.819 0.4042 0.2703 0.4511 43533TIP3 H187173 6.237 9.085 3.914 1.0296 -1.3776 0.4011 43533TIP3 H287174 6.289 9.181 3.809 -2.3341 1.7741 1.3915 43534TIP3 OH287175 10.711 9.973 12.064 -0.2750 -0.8491 -0.1026 43534TIP3 H187176 10.684 10.011 11.980 -0.0268 -0.2812 0.0741 43534TIP3 H287177 10.785 9.916 12.041 -1.0111 -1.6878 -0.4493 43535TIP3 OH287178 2.531 3.937 3.717 -0.4045 0.3453 -0.6064 43535TIP3 H187179 2.624 3.962 3.719 -0.5093 0.7222 -0.2182 43535TIP3 H287180 2.503 3.943 3.809 -0.9395 0.7200 -0.7924 43536TIP3 OH287181 10.299 1.342 12.210 -0.1207 -0.3548 -0.1973 43536TIP3 H187182 10.394 1.336 12.221 0.2032 2.0621 -0.9792 43536TIP3 H287183 10.264 1.278 12.271 1.9777 -0.2129 1.2981 43537TIP3 OH287184 4.743 4.674 5.437 0.3057 0.2291 0.1172 43537TIP3 H187185 4.723 4.730 5.512 -2.0675 -0.4401 0.0518 43537TIP3 H287186 4.792 4.731 5.377 -0.8872 1.8650 0.6194 43538TIP3 OH287187 7.691 8.676 0.013 0.3543 0.2054 0.2332 43538TIP3 H187188 7.648 8.599 0.049 0.5555 0.6947 1.5600 43538TIP3 H287189 7.625 8.744 0.015 0.7549 0.5811 0.9262 43539TIP3 OH287190 5.182 7.505 8.134 -0.2133 0.1839 0.0859 43539TIP3 H187191 5.201 7.566 8.205 2.2042 0.1525 -0.4672 43539TIP3 H287192 5.216 7.421 8.164 -2.7000 -0.7987 0.4538 43540TIP3 OH287193 5.476 9.481 2.578 0.2227 0.3639 0.2947 43540TIP3 H187194 5.389 9.519 2.593 -0.2176 -0.7342 0.6125 43540TIP3 H287195 5.499 9.509 2.489 -0.1383 1.2516 0.4663 43541TIP3 OH287196 6.626 11.061 2.473 -0.2102 0.5507 -0.2202 43541TIP3 H187197 6.621 10.970 2.500 -2.1187 -0.0244 -2.2586 43541TIP3 H287198 6.710 11.092 2.507 0.6553 -2.0645 0.1898 43542TIP3 OH287199 10.366 6.734 0.846 0.4894 0.5118 0.6101 43542TIP3 H187200 10.308 6.772 0.912 -1.4687 1.9661 -1.7782 43542TIP3 H287201 10.334 6.645 0.835 1.3626 -0.0278 2.1162 43543TIP3 OH287202 3.339 8.404 3.197 0.0243 -0.2782 0.1589 43543TIP3 H187203 3.423 8.401 3.152 -0.1650 -0.9506 -0.1618 43543TIP3 H287204 3.310 8.313 3.201 -1.0758 0.0160 -0.4547 43544TIP3 OH287205 5.914 1.316 4.575 -0.4074 -0.4709 -0.5992 43544TIP3 H187206 5.999 1.340 4.613 -0.7095 2.2827 -1.4529 43544TIP3 H287207 5.872 1.263 4.643 1.5492 -1.0232 0.2703 43545TIP3 OH287208 6.414 10.719 0.409 0.4477 0.2610 0.3355 43545TIP3 H187209 6.475 10.721 0.335 -0.3913 -0.3166 -0.3815 43545TIP3 H287210 6.441 10.793 0.464 2.6921 -0.7966 0.7724 43546TIP3 OH287211 6.061 8.033 11.118 -0.3260 0.8573 0.3927 43546TIP3 H187212 5.980 8.031 11.067 -1.4098 -0.3934 2.0274 43546TIP3 H287213 6.035 8.001 11.205 1.9528 0.2814 0.9355 43547TIP3 OH287214 6.803 9.684 0.884 0.3204 0.2728 0.0997 43547TIP3 H187215 6.754 9.754 0.841 -0.7730 0.5217 1.6838 43547TIP3 H287216 6.888 9.684 0.839 0.0383 2.0064 -0.5289 43548TIP3 OH287217 2.657 2.811 0.410 -0.1775 -0.0123 -0.1491 43548TIP3 H187218 2.679 2.750 0.480 -2.7132 -0.7028 0.1137 43548TIP3 H287219 2.742 2.847 0.383 1.0056 -0.7109 2.3406 43549TIP3 OH287220 1.883 6.085 11.412 -0.6330 -0.1777 0.7022 43549TIP3 H187221 1.923 6.011 11.365 -0.6887 0.4886 -0.4513 43549TIP3 H287222 1.926 6.085 11.497 0.6118 -0.5204 0.1067 43550TIP3 OH287223 1.157 4.735 2.553 -0.1271 -0.0805 0.2084 43550TIP3 H187224 1.161 4.644 2.522 -2.1300 -0.2561 0.3700 43550TIP3 H287225 1.120 4.784 2.480 2.2213 0.9392 -0.4164 43551TIP3 OH287226 3.934 9.678 4.724 -0.0629 0.5619 0.6139 43551TIP3 H187227 3.909 9.705 4.812 3.0884 -0.4216 1.9441 43551TIP3 H287228 3.922 9.583 4.724 -1.6073 0.7004 -0.6622 43552TIP3 OH287229 10.300 1.713 3.420 -0.7151 -0.3126 0.5387 43552TIP3 H187230 10.259 1.784 3.370 -1.4581 -0.8006 0.4476 43552TIP3 H287231 10.242 1.699 3.495 -0.2072 -0.3600 0.9263 43553TIP3 OH287232 6.036 1.720 2.486 0.0036 -0.0934 0.6745 43553TIP3 H187233 6.120 1.738 2.528 1.3937 -1.1063 -1.4817 43553TIP3 H287234 6.018 1.628 2.507 -1.1456 0.4035 1.9991 43554TIP3 OH287235 6.416 3.323 3.941 -0.3028 -0.1456 0.3527 43554TIP3 H187236 6.465 3.346 4.020 0.9964 -0.7698 -0.2552 43554TIP3 H287237 6.448 3.236 3.917 -0.4630 0.1590 -1.0411 43555TIP3 OH287238 10.127 10.941 4.014 -0.1336 -0.5196 0.1880 43555TIP3 H187239 10.114 11.026 4.056 0.3432 -0.9225 1.1824 43555TIP3 H287240 10.222 10.926 4.020 -0.1988 -1.0543 -0.1148 43556TIP3 OH287241 2.849 4.032 13.186 0.0276 0.2425 -0.2118 43556TIP3 H187242 2.930 3.981 13.184 0.1259 0.4121 -1.8355 43556TIP3 H287243 2.878 4.123 13.190 -0.1389 0.2386 1.8081 43557TIP3 OH287244 0.246 4.676 2.012 -0.0788 0.4400 -0.3709 43557TIP3 H187245 0.324 4.728 1.990 -0.8725 1.5773 -0.5590 43557TIP3 H287246 0.277 4.585 2.012 0.9189 0.7550 -1.8982 43558TIP3 OH287247 11.240 3.818 4.032 0.4017 0.0837 0.3364 43558TIP3 H187248 11.173 3.872 3.991 1.2238 1.2305 0.4569 43558TIP3 H287249 11.192 3.769 4.099 -0.2944 1.0783 0.6081 43559TIP3 OH287250 9.236 10.831 1.643 0.4253 -0.1805 0.0711 43559TIP3 H187251 9.147 10.797 1.635 -0.1380 1.3292 -0.5769 43559TIP3 H287252 9.283 10.796 1.567 -0.4103 1.1607 -1.1293 43560TIP3 OH287253 11.316 8.314 12.089 -0.2410 -0.3563 0.3899 43560TIP3 H187254 11.247 8.367 12.049 1.9201 1.6518 -0.9251 43560TIP3 H287255 11.341 8.251 12.021 -0.7310 -1.0752 0.8598 43561TIP3 OH287256 5.228 3.641 2.896 0.1658 0.2635 -0.0102 43561TIP3 H187257 5.321 3.660 2.890 0.0632 0.6557 -0.4659 43561TIP3 H287258 5.211 3.629 2.989 1.1957 -2.6513 -0.1094 43562TIP3 OH287259 7.292 1.039 3.710 -0.3805 0.6572 -0.5206 43562TIP3 H187260 7.232 1.039 3.785 2.1288 0.2762 1.6144 43562TIP3 H287261 7.310 1.132 3.695 1.5499 0.7143 1.5608 43563TIP3 OH287262 11.605 0.464 0.712 0.0269 0.1689 -0.0879 43563TIP3 H187263 11.539 0.465 0.781 0.1048 1.7804 0.0137 43563TIP3 H287264 11.677 0.517 0.747 -0.3388 1.8741 -1.7314 43564TIP3 OH287265 5.132 3.900 0.143 0.1587 0.7866 0.1874 43564TIP3 H187266 5.182 3.850 0.079 0.1212 -0.4386 1.0882 43564TIP3 H287267 5.135 3.847 0.223 -1.0536 1.5618 0.7766 43565TIP3 OH287268 9.306 0.772 1.710 0.5227 0.1628 0.5844 43565TIP3 H187269 9.297 0.868 1.704 -1.0369 0.0346 0.4407 43565TIP3 H287270 9.399 0.758 1.729 1.1225 1.6366 -0.9157 43566TIP3 OH287271 2.766 0.363 8.305 0.1718 0.1007 -0.4470 43566TIP3 H187272 2.751 0.453 8.277 -1.0826 -0.8860 -3.2926 43566TIP3 H287273 2.679 0.324 8.312 0.6015 -0.6480 2.0247 43567TIP3 OH287274 6.176 2.937 1.182 -0.1844 0.0017 0.1744 43567TIP3 H187275 6.201 2.894 1.101 0.4601 2.6160 -1.1450 43567TIP3 H287276 6.101 2.887 1.214 -0.6119 -0.9764 -2.1636 43568TIP3 OH287277 8.007 1.772 4.254 0.1663 0.0676 0.0486 43568TIP3 H187278 7.911 1.783 4.255 0.2530 0.8978 0.4049 43568TIP3 H287279 8.041 1.861 4.265 0.9771 -0.3465 1.0475 43569TIP3 OH287280 1.792 1.950 1.094 0.0973 -0.2744 -0.5397 43569TIP3 H187281 1.723 1.941 1.028 -0.3731 0.1544 -0.1129 43569TIP3 H287282 1.828 1.862 1.103 -1.6306 -0.9300 0.5622 43570TIP3 OH287283 4.729 9.456 1.695 0.1181 -0.2983 0.0793 43570TIP3 H187284 4.801 9.471 1.757 1.4110 -0.9294 -1.2117 43570TIP3 H287285 4.728 9.533 1.639 -0.0206 -0.4092 -0.0738 43571TIP3 OH287286 6.469 11.319 0.904 -0.0650 -0.7407 0.3872 43571TIP3 H187287 6.451 11.343 0.995 2.1310 -0.5637 0.8274 43571TIP3 H287288 6.495 11.227 0.908 4.3706 0.3334 0.7112 43572TIP3 OH287289 6.715 0.666 4.505 -0.3014 0.0247 -0.1912 43572TIP3 H187290 6.673 0.716 4.435 -0.3261 -1.8902 -1.6452 43572TIP3 H287291 6.779 0.611 4.459 1.7000 0.6940 1.6388 43573TIP3 OH287292 6.701 11.098 4.386 -0.1045 0.4630 0.5631 43573TIP3 H187293 6.758 11.125 4.314 1.4402 -0.5824 1.3571 43573TIP3 H287294 6.616 11.083 4.345 0.4037 1.1804 -0.7992 43574TIP3 OH287295 7.133 2.403 3.517 -0.4904 0.8311 -0.7052 43574TIP3 H187296 7.094 2.468 3.459 0.1157 0.0681 -2.0134 43574TIP3 H287297 7.164 2.453 3.592 0.7907 2.2072 -2.0820 43575TIP3 OH287298 1.506 5.712 13.253 -0.0991 -0.3321 0.3734 43575TIP3 H187299 1.492 5.722 13.159 0.8879 3.5931 0.4463 43575TIP3 H287300 1.436 5.763 13.294 0.1132 -1.0758 1.7241 43576TIP3 OH287301 4.551 0.570 3.438 -0.2627 -0.1025 -0.2504 43576TIP3 H187302 4.565 0.516 3.360 0.4549 -0.5966 0.2100 43576TIP3 H287303 4.459 0.555 3.462 0.1616 -1.8634 0.4105 43577TIP3 OH287304 9.514 0.151 9.619 0.0412 0.5261 0.5898 43577TIP3 H187305 9.570 0.223 9.648 -0.0151 0.1527 1.6712 43577TIP3 H287306 9.553 0.123 9.536 0.4970 1.3193 0.5225 43578TIP3 OH287307 2.722 9.636 4.129 -0.2097 -0.0001 -0.1533 43578TIP3 H187308 2.804 9.683 4.116 0.1421 -0.7646 -0.8632 43578TIP3 H287309 2.657 9.687 4.082 -0.2362 0.8418 0.7761 43579TIP3 OH287310 10.043 4.784 0.437 0.2815 0.2457 0.4541 43579TIP3 H187311 10.051 4.840 0.514 2.4197 -0.1782 0.5931 43579TIP3 H287312 10.107 4.714 0.451 -1.1343 -1.3341 -0.4980 43580TIP3 OH287313 4.378 10.401 3.969 0.3275 -0.5036 -0.5148 43580TIP3 H187314 4.303 10.379 3.914 -0.0031 -2.6840 0.6890 43580TIP3 H287315 4.340 10.426 4.053 0.8938 0.6045 -0.5726 43581TIP3 OH287316 4.203 1.428 4.221 -0.2334 -0.2946 -0.4335 43581TIP3 H187317 4.139 1.390 4.160 2.6004 -2.8223 -2.1044 43581TIP3 H287318 4.246 1.497 4.171 1.5231 -1.8227 -1.1695 43582TIP3 OH287319 2.389 4.213 11.607 -0.1929 0.0450 -0.0210 43582TIP3 H187320 2.298 4.238 11.591 -0.5935 -1.4103 -0.1395 43582TIP3 H287321 2.440 4.290 11.580 -1.3277 0.5749 -0.7245 43583TIP3 OH287322 1.406 11.528 2.795 0.4151 0.3859 -0.0234 43583TIP3 H187323 1.381 11.621 2.801 -0.1194 0.2645 -0.3014 43583TIP3 H287324 1.334 11.481 2.835 -0.7800 -0.0961 -2.5487 43584TIP3 OH287325 10.530 6.414 0.767 -0.1287 0.0771 0.8059 43584TIP3 H187326 10.511 6.459 0.685 0.8855 -0.1005 0.4503 43584TIP3 H287327 10.477 6.334 0.764 -1.3348 0.8435 1.0836 43585TIP3 OH287328 5.294 0.977 4.234 0.1674 -0.1456 0.5656 43585TIP3 H187329 5.229 0.952 4.168 0.4858 1.7066 -0.5183 43585TIP3 H287330 5.259 1.056 4.274 1.8675 1.1483 -0.3457 43586TIP3 OH287331 3.603 7.378 2.262 -0.4095 -0.7961 -0.0587 43586TIP3 H187332 3.556 7.295 2.258 -0.4765 -0.8266 1.0507 43586TIP3 H287333 3.534 7.445 2.257 -0.4735 -0.8248 0.4586 43587TIP3 OH287334 4.218 9.694 12.326 0.0651 -0.0435 0.0917 43587TIP3 H187335 4.202 9.782 12.291 1.4156 0.8811 1.6674 43587TIP3 H287336 4.282 9.708 12.396 1.4455 -2.4732 -0.5833 43588TIP3 OH287337 5.183 3.574 2.613 0.2795 0.3045 -0.3397 43588TIP3 H187338 5.222 3.528 2.538 -1.2426 0.2729 -1.1687 43588TIP3 H287339 5.253 3.580 2.677 1.2994 -0.7201 -1.3106 43589TIP3 OH287340 3.324 11.419 4.515 -0.6657 -0.5729 0.6037 43589TIP3 H187341 3.362 11.506 4.501 -1.7919 -0.1019 0.3268 43589TIP3 H287342 3.358 11.391 4.600 -0.0259 -0.0078 0.5404 43590TIP3 OH287343 7.040 9.824 2.812 0.4615 -0.7282 -0.1625 43590TIP3 H187344 7.020 9.915 2.793 0.5693 -0.7948 -0.6014 43590TIP3 H287345 7.110 9.827 2.877 -0.7676 -0.4895 1.2187 43591TIP3 OH287346 3.062 11.582 1.336 -0.0014 0.2068 -0.5770 43591TIP3 H187347 2.974 11.553 1.359 1.0654 -2.2214 0.7570 43591TIP3 H287348 3.079 11.655 1.396 -0.8121 0.1665 -0.2834 43592TIP3 OH287349 5.639 10.659 2.920 0.2965 -0.7514 -0.0977 43592TIP3 H187350 5.695 10.727 2.882 -2.2770 1.3585 -0.4475 43592TIP3 H287351 5.644 10.586 2.859 2.5176 -0.6096 -0.1474 43593TIP3 OH287352 4.776 7.094 2.254 -0.2271 -0.0179 -0.5731 43593TIP3 H187353 4.779 7.176 2.302 -1.2188 -1.6628 2.5869 43593TIP3 H287354 4.689 7.093 2.213 0.0431 0.7435 -1.1874 43594TIP3 OH287355 2.730 0.730 1.664 0.0710 -0.1863 -0.1123 43594TIP3 H187356 2.753 0.669 1.734 -1.4903 -0.6515 0.0244 43594TIP3 H287357 2.635 0.735 1.667 -0.0041 0.0652 -1.9901 43595TIP3 OH287358 7.778 6.733 0.997 -0.2656 0.0478 -0.3797 43595TIP3 H187359 7.769 6.657 1.055 0.2267 0.5544 0.3858 43595TIP3 H287360 7.868 6.727 0.964 -0.2909 0.1870 -0.4739 43596TIP3 OH287361 11.382 0.994 2.190 0.2870 0.0740 -0.0053 43596TIP3 H187362 11.321 0.920 2.189 0.2814 -0.0327 2.0416 43596TIP3 H287363 11.418 0.999 2.102 -0.2135 -1.9673 -0.3558 43597TIP3 OH287364 8.924 5.431 12.183 0.3761 -0.1501 0.0159 43597TIP3 H187365 9.014 5.406 12.201 -0.0349 -1.4252 0.4299 43597TIP3 H287366 8.917 5.521 12.214 0.8262 -0.8764 2.4409 43598TIP3 OH287367 8.883 2.417 2.235 0.1725 -0.1924 -0.0800 43598TIP3 H187368 8.907 2.330 2.268 0.2948 -0.6685 -1.3807 43598TIP3 H287369 8.788 2.413 2.226 0.0206 0.2823 1.1233 43599TIP3 OH287370 10.592 3.192 12.061 0.4572 -0.2877 -0.3080 43599TIP3 H187371 10.578 3.270 12.115 -0.1399 1.0588 -2.2728 43599TIP3 H287372 10.685 3.195 12.039 0.1478 0.7801 -1.6067 43600TIP3 OH287373 3.412 11.063 3.941 0.1810 0.0705 0.5179 43600TIP3 H187374 3.375 10.985 3.983 1.2500 0.7335 2.9021 43600TIP3 H287375 3.501 11.069 3.976 -0.7755 3.9354 2.9261 43601TIP3 OH287376 4.061 3.023 4.533 -0.0022 -0.0444 0.2097 43601TIP3 H187377 4.127 3.072 4.484 0.5266 -0.2534 0.6990 43601TIP3 H287378 4.072 3.053 4.624 -1.6153 1.0598 0.0823 43602TIP3 OH287379 2.822 7.813 3.666 0.2023 -0.1049 -0.5726 43602TIP3 H187380 2.819 7.904 3.636 -0.3050 -0.3878 -1.4249 43602TIP3 H287381 2.733 7.781 3.654 0.2072 -0.5044 0.4203 43603TIP3 OH287382 5.539 2.133 1.199 0.4512 -0.1058 -0.9315 43603TIP3 H187383 5.556 2.188 1.123 -0.8926 -0.9079 -1.8591 43603TIP3 H287384 5.448 2.104 1.188 -0.6053 1.5453 2.1239 43604TIP3 OH287385 10.871 11.558 9.783 -0.2212 -0.5366 0.7225 43604TIP3 H187386 10.893 11.501 9.857 -1.1618 -1.4472 0.3173 43604TIP3 H287387 10.814 11.505 9.727 1.2217 -0.2314 -1.1638 43605TIP3 OH287388 6.101 6.870 3.842 0.2980 -0.7064 -0.0627 43605TIP3 H187389 6.023 6.820 3.816 -1.0642 1.5538 -0.6671 43605TIP3 H287390 6.083 6.959 3.810 2.0825 0.4371 1.9035 43606TIP3 OH287391 6.789 7.935 1.809 0.1162 -0.0729 -0.1547 43606TIP3 H187392 6.726 7.954 1.879 0.3793 0.3593 -0.0276 43606TIP3 H287393 6.840 8.016 1.800 0.7041 -0.4434 -0.2042 43607TIP3 OH287394 1.159 0.498 1.115 -0.2490 0.2894 -0.2623 43607TIP3 H187395 1.215 0.531 1.045 0.1762 -0.8043 -0.4662 43607TIP3 H287396 1.091 0.449 1.069 -0.6500 0.5531 0.0448 43608TIP3 OH287397 10.412 6.765 2.744 0.1135 -0.7058 0.0852 43608TIP3 H187398 10.337 6.751 2.685 -0.6854 0.4285 0.7818 43608TIP3 H287399 10.432 6.677 2.778 -0.0537 -1.2213 -1.0833 43609TIP3 OH287400 1.383 7.676 13.373 0.1656 0.5636 -0.4240 43609TIP3 H187401 1.427 7.759 13.354 0.9522 0.1699 -0.3657 43609TIP3 H287402 1.436 7.610 13.329 -1.5871 0.2512 -2.2411 43610TIP3 OH287403 9.852 5.152 9.758 0.0888 -0.0211 -0.0377 43610TIP3 H187404 9.891 5.090 9.697 0.7255 -0.6771 0.9938 43610TIP3 H287405 9.911 5.228 9.757 -1.9839 1.7734 -3.1848 43611TIP3 OH287406 8.481 2.224 1.086 0.4983 -0.5070 -0.0289 43611TIP3 H187407 8.442 2.232 1.174 0.4125 0.6550 -0.1565 43611TIP3 H287408 8.560 2.171 1.100 0.0986 -0.9603 0.6165 43612TIP3 OH287409 11.347 1.023 3.709 -0.1436 0.0341 0.3819 43612TIP3 H187410 11.323 0.990 3.622 0.7679 0.7978 -0.1850 43612TIP3 H287411 11.405 0.956 3.745 -2.3359 -1.4179 1.4182 43613TIP3 OH287412 0.279 0.826 3.300 0.0483 -0.7559 0.4613 43613TIP3 H187413 0.233 0.809 3.382 -1.8798 -1.1661 -0.6450 43613TIP3 H287414 0.286 0.921 3.296 -1.1650 -0.6579 0.4363 43614TIP3 OH287415 1.050 0.795 12.506 0.3083 0.1445 0.6571 43614TIP3 H187416 0.964 0.821 12.540 -0.3038 0.6773 -1.1410 43614TIP3 H287417 1.085 0.734 12.571 -1.7213 -0.5956 1.1247 43615TIP3 OH287418 4.529 9.768 2.423 -0.2398 -0.3451 -1.0040 43615TIP3 H187419 4.611 9.771 2.472 -0.2908 -1.3153 -0.8365 43615TIP3 H287420 4.526 9.679 2.387 -2.7165 -1.5046 1.6536 43616TIP3 OH287421 11.435 0.791 12.114 -0.4524 0.2591 -0.2804 43616TIP3 H187422 11.426 0.872 12.064 -1.0979 1.4311 1.6062 43616TIP3 H287423 11.384 0.807 12.194 0.0760 -1.7065 0.5019 43617TIP3 OH287424 2.460 11.002 13.287 0.1806 0.4813 -0.2331 43617TIP3 H187425 2.444 10.913 13.316 1.5499 -0.3708 -1.9489 43617TIP3 H287426 2.458 11.054 13.368 -3.2420 -0.6103 0.5644 43618TIP3 OH287427 10.777 0.022 3.887 -0.3552 -0.4888 0.5470 43618TIP3 H187428 10.812 0.042 3.974 -1.3332 1.1669 0.6047 43618TIP3 H287429 10.840 0.060 3.826 -0.4599 -0.2553 0.5819 43619TIP3 OH287430 6.889 11.218 1.321 0.3810 0.9483 0.7468 43619TIP3 H187431 6.826 11.157 1.283 -0.5312 1.0805 1.9816 43619TIP3 H287432 6.938 11.252 1.246 1.5464 -1.9135 0.0511 43620TIP3 OH287433 4.473 6.261 2.166 0.1478 -0.0359 -0.2416 43620TIP3 H187434 4.532 6.257 2.091 0.1435 -0.5815 -0.2259 43620TIP3 H287435 4.391 6.223 2.134 -1.0296 2.9244 -0.9770 43621TIP3 OH287436 8.997 0.239 13.242 -0.1105 -0.3947 0.5494 43621TIP3 H187437 8.930 0.171 13.240 -0.8588 0.3259 -0.6563 43621TIP3 H287438 9.014 0.254 13.335 -0.1111 -2.0286 0.8343 43622TIP3 OH287439 2.218 4.275 1.356 -0.2928 -0.0073 0.9648 43622TIP3 H187440 2.256 4.361 1.338 1.5103 -1.1520 -1.3090 43622TIP3 H287441 2.293 4.215 1.355 -1.7796 -2.0149 -0.9291 43623TIP3 OH287442 11.304 2.196 2.112 0.3511 0.2147 0.2916 43623TIP3 H187443 11.381 2.236 2.153 0.6075 0.7891 -0.7086 43623TIP3 H287444 11.328 2.188 2.019 -1.0770 1.0949 -0.1858 43624TIP3 OH287445 5.335 10.345 1.466 0.0896 -0.4678 -0.0862 43624TIP3 H187446 5.243 10.333 1.491 0.3742 -1.9963 0.2837 43624TIP3 H287447 5.331 10.392 1.383 -1.1002 -2.0175 -0.9567 43625TIP3 OH287448 11.578 0.151 12.849 -0.4032 -0.0023 -0.3181 43625TIP3 H187449 11.558 0.221 12.911 0.6988 -0.8208 1.0376 43625TIP3 H287450 11.534 0.176 12.768 -2.5809 0.7197 1.0188 43626TIP3 OH287451 4.195 10.746 2.794 -0.5037 0.2500 -0.2651 43626TIP3 H187452 4.201 10.691 2.716 -0.3740 -0.0338 -0.0568 43626TIP3 H287453 4.103 10.740 2.820 -0.4962 0.1558 -0.2609 43627TIP3 OH287454 2.889 9.063 3.985 -0.3216 -0.0580 0.7897 43627TIP3 H187455 2.898 9.155 3.960 -0.7134 -0.2470 -0.1029 43627TIP3 H287456 2.854 9.021 3.907 -2.9454 -0.4749 2.0974 43628TIP3 OH287457 7.805 9.918 3.580 0.1032 0.3476 0.0030 43628TIP3 H187458 7.746 9.938 3.653 0.6279 -2.1939 1.2698 43628TIP3 H287459 7.757 9.853 3.528 -0.0696 1.7962 -1.7043 43629TIP3 OH287460 9.392 2.513 4.145 -0.2069 0.5314 -0.0258 43629TIP3 H187461 9.350 2.573 4.083 1.8965 0.4431 -1.6780 43629TIP3 H287462 9.432 2.570 4.210 -0.9378 0.7357 0.2451 43630TIP3 OH287463 11.412 7.431 4.309 0.2041 -0.2543 0.9916 43630TIP3 H187464 11.452 7.360 4.358 -0.5065 -0.8663 0.7059 43630TIP3 H287465 11.326 7.443 4.350 0.8718 1.4589 2.0091 43631TIP3 OH287466 7.890 5.278 3.003 0.4747 -0.1525 0.0968 43631TIP3 H187467 7.798 5.264 2.979 0.2647 1.1944 0.0009 43631TIP3 H287468 7.885 5.320 3.089 1.1272 -2.5973 1.4051 43632TIP3 OH287469 7.508 3.295 10.451 0.0623 0.0330 -0.6143 43632TIP3 H187470 7.573 3.365 10.452 0.7528 -0.5870 0.3693 43632TIP3 H287471 7.542 3.231 10.389 -0.2971 0.3152 -1.1075 43633TIP3 OH287472 4.955 10.838 12.525 0.0864 -0.3661 0.0585 43633TIP3 H187473 5.019 10.822 12.455 0.6082 -1.4796 0.7674 43633TIP3 H287474 4.998 10.807 12.604 -0.4842 0.9152 0.9006 43634TIP3 OH287475 0.260 4.064 4.202 0.1274 -0.3294 0.0359 43634TIP3 H187476 0.256 4.155 4.171 2.1935 -0.3430 -0.4652 43634TIP3 H287477 0.310 4.018 4.135 -0.6363 -1.7838 0.4279 43635TIP3 OH287478 3.838 7.646 1.343 0.8050 0.1554 0.4414 43635TIP3 H187479 3.751 7.664 1.379 1.5715 3.3387 0.9623 43635TIP3 H287480 3.833 7.678 1.252 1.2096 -0.4187 0.2107 43636TIP3 OH287481 8.013 6.800 4.460 0.4626 -0.5635 0.1709 43636TIP3 H187482 8.029 6.893 4.440 1.4203 -1.0283 -1.3942 43636TIP3 H287483 8.009 6.797 4.555 -1.7662 1.4110 0.2255 43637TIP3 OH287484 8.433 6.155 9.888 -0.1711 0.3952 -0.0857 43637TIP3 H187485 8.394 6.117 9.809 -2.4928 0.4396 0.9775 43637TIP3 H287486 8.405 6.098 9.959 0.0500 1.5655 0.9851 43638TIP3 OH287487 10.223 9.884 12.701 0.0169 0.9840 -0.1923 43638TIP3 H187488 10.221 9.959 12.760 0.2407 1.2283 -0.4916 43638TIP3 H287489 10.132 9.873 12.673 -0.2938 0.1910 1.0247 43639TIP3 OH287490 7.841 4.051 3.013 -0.1655 0.2737 0.5143 43639TIP3 H187491 7.788 3.991 3.066 0.2132 0.0542 0.6488 43639TIP3 H287492 7.927 4.050 3.055 -0.1665 0.9445 0.5410 43640TIP3 OH287493 8.168 9.626 0.297 0.1649 0.3986 -0.2267 43640TIP3 H187494 8.106 9.680 0.346 -0.1120 -0.3948 0.3170 43640TIP3 H287495 8.244 9.683 0.286 -0.6993 1.4472 -1.0510 43641TIP3 OH287496 1.154 8.731 1.176 -0.3273 -0.7989 -0.0801 43641TIP3 H187497 1.176 8.646 1.214 -0.2773 -0.9073 -0.3449 43641TIP3 H287498 1.172 8.795 1.245 1.3150 -0.8315 -0.4381 43642TIP3 OH287499 9.021 11.180 3.852 0.2793 -0.0813 -0.3409 43642TIP3 H187500 9.000 11.273 3.851 -1.6128 -0.4726 -2.3231 43642TIP3 H287501 8.983 11.145 3.772 0.2221 -2.7342 0.7460 43643TIP3 OH287502 9.405 7.674 11.865 0.4474 0.2488 0.2672 43643TIP3 H187503 9.355 7.618 11.924 -0.7707 -0.2710 -1.1890 43643TIP3 H287504 9.481 7.703 11.916 -0.2609 -0.6424 1.8627 43644TIP3 OH287505 8.432 4.027 11.970 -0.3135 -0.2997 -0.0595 43644TIP3 H187506 8.400 3.939 11.951 -0.9151 -0.0654 -0.1649 43644TIP3 H287507 8.382 4.056 12.046 -0.3029 0.0385 -0.1742 43645TIP3 OH287508 5.156 0.548 3.558 -0.3906 -0.1421 0.7632 43645TIP3 H187509 5.210 0.472 3.534 0.8967 0.7743 0.6778 43645TIP3 H287510 5.138 0.536 3.651 -2.2515 -1.7734 0.2637 43646TIP3 OH287511 -0.003 4.386 2.009 -0.1972 -0.3149 0.0947 43646TIP3 H187512 -0.037 4.314 1.955 -1.4668 -0.9644 1.6891 43646TIP3 H287513 0.080 4.409 1.968 -0.4298 -1.7520 -1.2750 43647TIP3 OH287514 7.414 9.742 0.397 0.1277 -0.4376 -0.1193 43647TIP3 H187515 7.485 9.804 0.411 0.1211 -0.4018 -0.2485 43647TIP3 H287516 7.366 9.776 0.321 -1.2831 0.6904 1.2138 43648TIP3 OH287517 2.317 11.554 0.065 -0.6659 -0.2516 0.6835 43648TIP3 H187518 2.253 11.541 -0.005 -1.1984 -1.2687 1.3363 43648TIP3 H287519 2.289 11.634 0.109 -1.1232 -0.3511 0.5781 43649TIP3 OH287520 7.815 0.246 8.623 0.2764 0.3260 0.2468 43649TIP3 H187521 7.813 0.213 8.533 -0.6173 1.5313 -0.1870 43649TIP3 H287522 7.761 0.184 8.672 0.7465 -0.3214 -0.0373 43650TIP3 OH287523 7.065 2.621 3.330 -0.0657 -0.3759 -0.4953 43650TIP3 H187524 7.029 2.574 3.255 -0.1103 0.6522 -1.1383 43650TIP3 H287525 7.153 2.647 3.301 0.2056 -0.6217 0.0948 43651TIP3 OH287526 1.374 5.416 10.428 0.0075 -0.4920 0.4265 43651TIP3 H187527 1.368 5.357 10.503 0.4541 -0.0176 0.8410 43651TIP3 H287528 1.287 5.411 10.388 -0.5641 -0.0083 1.5491 43652TIP3 OH287529 6.525 3.203 10.862 -0.0710 0.2292 0.1337 43652TIP3 H187530 6.432 3.178 10.863 -0.1853 0.6607 0.3745 43652TIP3 H287531 6.548 3.215 10.954 1.0679 -2.9136 0.3612 43653TIP3 OH287532 10.020 6.631 3.120 0.7506 0.2000 0.9038 43653TIP3 H187533 10.054 6.713 3.084 0.4452 0.1996 0.6063 43653TIP3 H287534 9.983 6.656 3.205 -1.5973 0.8943 -0.2047 43654TIP3 OH287535 6.850 8.019 2.814 -0.6328 0.3011 0.1115 43654TIP3 H187536 6.884 7.941 2.771 2.5227 0.9888 1.1095 43654TIP3 H287537 6.912 8.089 2.792 -2.8984 2.4052 -0.0786 43655TIP3 OH287538 4.844 9.139 1.886 -0.1270 -0.3465 0.4479 43655TIP3 H187539 4.795 9.057 1.883 0.4671 -0.6981 0.3508 43655TIP3 H287540 4.935 9.113 1.895 0.1093 0.2936 -0.0060 43656TIP3 OH287541 7.968 8.536 11.623 0.2254 -0.0350 -0.0710 43656TIP3 H187542 7.939 8.535 11.715 0.6359 0.8935 0.0813 43656TIP3 H287543 7.970 8.629 11.600 -0.1167 -0.2799 -1.1060 43657TIP3 OH287544 9.575 9.191 2.282 0.4202 0.4748 -0.2436 43657TIP3 H187545 9.640 9.132 2.320 1.6188 0.6226 -1.9597 43657TIP3 H287546 9.564 9.159 2.192 -1.9461 0.4292 -0.0029 43658TIP3 OH287547 10.599 1.238 12.513 0.2718 -0.2151 -0.1153 43658TIP3 H187548 10.653 1.280 12.580 -1.0922 2.9658 -0.8271 43658TIP3 H287549 10.511 1.238 12.551 -0.0798 -0.7386 -0.9112 43659TIP3 OH287550 5.428 6.132 4.624 0.2012 -0.1240 -0.4942 43659TIP3 H187551 5.413 6.042 4.653 0.6576 0.4074 1.5500 43659TIP3 H287552 5.340 6.167 4.607 -0.0432 -0.6535 -0.3204 43660TIP3 OH287553 1.648 9.753 4.243 0.1759 0.2472 0.0162 43660TIP3 H187554 1.711 9.700 4.194 1.4615 0.3390 1.4913 43660TIP3 H287555 1.678 9.843 4.231 0.1821 0.3131 0.5210 43661TIP3 OH287556 5.709 7.498 3.772 0.0935 0.2961 0.2899 43661TIP3 H187557 5.688 7.476 3.681 -3.5485 0.8024 0.8860 43661TIP3 H287558 5.708 7.594 3.774 0.8037 0.3024 0.7775 43662TIP3 OH287559 6.763 0.889 10.522 -0.1424 0.3751 -0.6830 43662TIP3 H187560 6.683 0.916 10.477 -0.6708 -0.9287 -0.5803 43662TIP3 H287561 6.764 0.939 10.603 -1.1793 -0.0190 -0.4092 43663TIP3 OH287562 0.988 9.092 2.279 0.7409 -0.1871 1.0591 43663TIP3 H187563 0.945 9.178 2.281 -0.3330 -0.6593 -0.2618 43663TIP3 H287564 1.065 9.104 2.224 -1.2281 -0.7755 -2.0647 43664TIP3 OH287565 10.385 7.887 10.986 -0.3617 0.3150 -0.0158 43664TIP3 H187566 10.316 7.946 10.957 0.2622 0.5490 -1.0538 43664TIP3 H287567 10.465 7.939 10.985 -0.1368 0.0304 1.1162 43665TIP3 OH287568 5.614 0.455 2.645 -0.2372 -0.4296 -0.2709 43665TIP3 H187569 5.536 0.449 2.701 -1.0832 -0.9709 -1.4624 43665TIP3 H287570 5.683 0.410 2.693 -0.6475 0.0899 0.8224 43666TIP3 OH287571 1.618 1.532 3.202 0.4173 -0.3332 -0.3713 43666TIP3 H187572 1.556 1.559 3.134 -0.9071 -1.8230 0.1704 43666TIP3 H287573 1.666 1.611 3.224 0.1354 0.4287 -2.2645 43667TIP3 OH287574 10.013 6.297 13.479 1.2383 0.8383 -0.0010 43667TIP3 H187575 10.031 6.235 13.550 -0.1154 0.5032 0.0777 43667TIP3 H287576 9.931 6.339 13.505 1.1440 1.2816 -0.9966 43668TIP3 OH287577 5.604 4.532 4.919 -0.3444 -0.1016 -0.3692 43668TIP3 H187578 5.700 4.538 4.921 -0.3975 1.6444 2.5345 43668TIP3 H287579 5.587 4.439 4.901 1.8634 -0.4468 -1.0824 43669TIP3 OH287580 3.831 2.802 4.782 0.0033 0.0509 0.6728 43669TIP3 H187581 3.853 2.762 4.866 2.1202 -0.7168 -0.1631 43669TIP3 H287582 3.854 2.895 4.793 -0.4896 0.1178 1.1751 43670TIP3 OH287583 8.844 11.544 12.531 -0.3216 0.2591 -0.1955 43670TIP3 H187584 8.808 11.516 12.447 0.2850 -0.3417 -0.2546 43670TIP3 H287585 8.831 11.639 12.531 -1.3937 0.1312 -0.4567 43671TIP3 OH287586 8.243 7.074 3.592 -0.3786 -0.4226 -0.5984 43671TIP3 H187587 8.295 7.061 3.671 -0.4612 -0.6017 -0.5739 43671TIP3 H287588 8.169 7.014 3.602 0.1500 -1.2036 -1.3036 43672TIP3 OH287589 10.462 11.446 0.678 0.3565 -0.3853 0.4509 43672TIP3 H187590 10.496 11.359 0.655 -0.1878 -0.8056 1.1892 43672TIP3 H287591 10.389 11.460 0.619 -0.3225 -0.9669 1.1362 43673TIP3 OH287592 2.984 9.783 11.868 -0.0208 -0.1591 0.4051 43673TIP3 H187593 2.910 9.802 11.927 -0.6081 1.9182 -0.8836 43673TIP3 H287594 3.012 9.869 11.836 2.1293 -1.0066 -0.1711 43674TIP3 OH287595 6.842 6.483 2.781 -0.1955 -0.1774 0.2299 43674TIP3 H187596 6.894 6.553 2.820 1.7859 -0.0102 -2.4717 43674TIP3 H287597 6.877 6.403 2.819 -0.0909 0.0892 0.7112 43675TIP3 OH287598 10.595 7.031 1.680 0.0754 0.5185 0.1606 43675TIP3 H187599 10.553 6.997 1.759 -1.0804 -0.3505 -0.7791 43675TIP3 H287600 10.550 6.985 1.608 1.2070 1.1539 -0.9866 43676TIP3 OH287601 7.888 8.418 1.078 0.0573 0.2406 0.2672 43676TIP3 H187602 7.915 8.509 1.089 -1.5173 0.7844 -0.1059 43676TIP3 H287603 7.800 8.415 1.116 -0.1584 -0.9676 -0.2951 43677TIP3 OH287604 8.304 4.747 3.185 -0.9411 -0.5120 -0.2794 43677TIP3 H187605 8.298 4.708 3.272 -0.4033 -0.2539 -0.1207 43677TIP3 H287606 8.213 4.762 3.159 -1.2061 -2.3835 -0.5988 43678TIP3 OH287607 10.351 6.569 3.469 -0.3954 -0.5624 0.1107 43678TIP3 H187608 10.438 6.595 3.498 -0.7887 2.0973 -0.8072 43678TIP3 H287609 10.367 6.510 3.394 0.6591 1.0018 -0.9527 43679TIP3 OH287610 4.477 0.428 10.989 -0.3418 -0.3372 -0.4585 43679TIP3 H187611 4.555 0.410 10.937 -0.3341 1.0947 -0.9715 43679TIP3 H287612 4.499 0.506 11.040 -1.1420 -0.4185 0.0277 43680TIP3 OH287613 9.552 1.256 11.540 0.2188 0.2984 -0.0142 43680TIP3 H187614 9.498 1.300 11.474 -0.6425 -1.4795 -0.5439 43680TIP3 H287615 9.528 1.298 11.622 -1.6242 -0.1123 -0.3122 43681TIP3 OH287616 4.760 10.553 1.400 0.5021 0.3934 0.0545 43681TIP3 H187617 4.667 10.573 1.412 0.9583 2.0007 1.3196 43681TIP3 H287618 4.788 10.612 1.330 0.7862 0.6796 0.4039 43682TIP3 OH287619 2.198 2.878 5.124 -0.0291 -0.3588 0.3581 43682TIP3 H187620 2.252 2.931 5.066 -0.1024 -0.0402 0.5821 43682TIP3 H287621 2.206 2.919 5.210 -0.4957 -0.4051 0.4288 43683TIP3 OH287622 0.284 8.079 1.619 -0.0938 0.5109 0.4020 43683TIP3 H187623 0.353 8.122 1.568 -0.5061 0.4948 -0.1829 43683TIP3 H287624 0.204 8.125 1.593 -0.2172 1.0276 1.6300 43684TIP3 OH287625 1.387 10.615 1.082 -0.6841 -0.5546 -0.2659 43684TIP3 H187626 1.352 10.526 1.078 0.7698 -1.2569 1.3216 43684TIP3 H287627 1.332 10.659 1.147 -1.0305 -0.4387 -0.6260 43685TIP3 OH287628 11.082 9.355 4.064 -0.4241 -0.3550 0.4135 43685TIP3 H187629 11.072 9.263 4.089 0.6682 -0.9798 -1.2454 43685TIP3 H287630 11.002 9.377 4.017 0.0775 -1.0716 -0.8219 43686TIP3 OH287631 0.633 0.675 2.436 0.4550 0.1990 -0.2185 43686TIP3 H187632 0.663 0.664 2.346 1.5666 1.9447 -0.1150 43686TIP3 H287633 0.566 0.743 2.431 1.4021 1.2150 0.3813 43687TIP3 OH287634 5.770 10.540 4.125 0.0631 -0.4707 0.0744 43687TIP3 H187635 5.744 10.627 4.154 -0.3088 -0.2220 -0.9843 43687TIP3 H287636 5.856 10.551 4.085 0.7438 -0.8796 1.3689 43688TIP3 OH287637 9.469 3.591 13.223 0.0431 0.1825 -0.3036 43688TIP3 H187638 9.456 3.651 13.296 0.6357 0.0284 -0.0582 43688TIP3 H287639 9.389 3.539 13.219 1.3223 -2.3853 2.6765 43689TIP3 OH287640 8.048 10.378 11.805 0.0668 -0.4281 -0.1701 43689TIP3 H187641 7.990 10.303 11.817 0.2903 -0.5734 0.0044 43689TIP3 H287642 8.116 10.367 11.871 0.3676 -0.3285 -0.4597 43690TIP3 OH287643 7.919 0.326 1.700 0.1127 0.3100 -0.3345 43690TIP3 H187644 7.887 0.237 1.683 -0.8915 0.9428 -2.0212 43690TIP3 H287645 7.863 0.359 1.770 0.1515 -0.1900 -0.0580 43691TIP3 OH287646 10.435 3.123 1.747 -0.1809 0.0185 0.2688 43691TIP3 H187647 10.422 3.035 1.712 -0.0999 -0.2798 0.9748 43691TIP3 H287648 10.432 3.180 1.670 1.6717 -0.7747 -0.4548 43692TIP3 OH287649 1.397 4.149 11.298 0.2218 0.5465 0.2668 43692TIP3 H187650 1.382 4.159 11.204 -0.7846 2.9585 0.6157 43692TIP3 H287651 1.337 4.080 11.325 -0.1454 0.4758 -0.6952 43693TIP3 OH287652 10.237 11.498 0.537 0.0426 -0.1116 0.1214 43693TIP3 H187653 10.176 11.561 0.573 1.1163 1.2605 -0.3713 43693TIP3 H287654 10.262 11.534 0.452 1.3854 -0.7029 0.2304 43694TIP3 OH287655 10.956 8.007 3.483 -0.2003 0.6183 -0.2026 43694TIP3 H187656 11.037 8.040 3.443 1.0277 -0.3546 1.3530 43694TIP3 H287657 10.925 7.940 3.422 1.0622 -0.1080 -0.0994 43695TIP3 OH287658 2.535 1.851 2.056 -0.0374 -0.0596 -0.5545 43695TIP3 H187659 2.540 1.934 2.102 0.9532 -0.8300 0.7934 43695TIP3 H287660 2.474 1.798 2.108 -0.9729 -0.0753 -1.6179 43696TIP3 OH287661 5.617 4.581 3.902 0.9593 0.4164 -0.9030 43696TIP3 H187662 5.657 4.526 3.835 0.6625 -1.1209 0.1359 43696TIP3 H287663 5.685 4.589 3.970 0.2098 -0.6741 0.0214 43697TIP3 OH287664 1.840 4.738 13.532 0.1595 0.0143 -0.6697 43697TIP3 H187665 1.872 4.650 13.551 0.0539 0.2720 0.8556 43697TIP3 H287666 1.900 4.796 13.578 -0.5404 0.6620 -0.5408 43698TIP3 OH287667 2.081 5.633 1.573 -0.0412 0.3593 -0.4269 43698TIP3 H187668 2.163 5.618 1.526 -0.6119 0.4386 -1.4801 43698TIP3 H287669 2.048 5.715 1.537 -0.8938 0.0061 -0.4779 43699TIP3 OH287670 9.200 10.649 2.202 -0.4380 0.3800 0.6677 43699TIP3 H187671 9.285 10.609 2.182 -0.6664 0.4857 -0.6170 43699TIP3 H287672 9.149 10.578 2.242 -0.3391 -0.1957 -0.2040 43700TIP3 OH287673 0.070 9.072 0.044 -0.5788 0.1513 0.0222 43700TIP3 H187674 0.144 9.129 0.062 0.8282 -1.0898 -1.5662 43700TIP3 H287675 0.043 9.039 0.130 -0.7022 2.2698 0.8402 43701TIP3 OH287676 7.943 5.756 0.121 0.0027 -0.0612 0.4865 43701TIP3 H187677 7.930 5.758 0.026 -1.1346 3.2187 0.5798 43701TIP3 H287678 8.037 5.739 0.131 0.4816 1.1532 -1.3299 43702TIP3 OH287679 3.706 4.000 4.560 0.1123 0.3148 0.8860 43702TIP3 H187680 3.794 3.970 4.582 -0.3217 0.0534 2.4248 43702TIP3 H287681 3.655 3.919 4.553 0.1454 0.4054 -0.8944 43703TIP3 OH287682 0.298 8.261 4.490 0.4119 -0.0880 -0.2360 43703TIP3 H187683 0.227 8.285 4.549 -0.4056 -0.4369 -1.0466 43703TIP3 H287684 0.320 8.171 4.513 -1.3163 -0.9612 -1.7657 43704TIP3 OH287685 5.315 1.001 3.513 0.6510 -0.2711 0.2534 43704TIP3 H187686 5.341 1.033 3.599 -0.3562 -0.2339 0.5608 43704TIP3 H287687 5.228 0.963 3.527 0.2691 0.1504 -0.8309 43705TIP3 OH287688 9.538 3.220 12.178 0.4161 0.0682 -1.3199 43705TIP3 H187689 9.472 3.156 12.148 -0.9167 0.1331 1.1599 43705TIP3 H287690 9.596 3.169 12.234 -0.9087 0.9815 1.0335 43706TIP3 OH287691 8.277 5.034 3.742 0.2081 -0.4122 -0.0350 43706TIP3 H187692 8.361 4.990 3.750 -0.8134 -2.1975 2.1201 43706TIP3 H287693 8.261 5.070 3.830 0.0515 2.5757 -1.1913 43707TIP3 OH287694 9.116 4.113 1.586 0.3593 -0.1614 0.3225 43707TIP3 H187695 9.128 4.199 1.625 0.6573 0.2445 -0.6404 43707TIP3 H287696 9.049 4.126 1.520 -0.3440 -0.9016 0.8682 43708TIP3 OH287697 2.367 10.509 3.443 -0.6368 -0.2288 -0.5211 43708TIP3 H187698 2.394 10.471 3.360 -4.4342 -2.6634 -0.8780 43708TIP3 H287699 2.326 10.593 3.420 1.3643 0.8064 -0.5663 43709TIP3 OH287700 3.408 0.105 3.328 0.5167 -0.0510 -0.1090 43709TIP3 H187701 3.461 0.109 3.408 -0.2943 1.5725 0.3998 43709TIP3 H287702 3.469 0.126 3.258 0.8764 0.2844 0.2962 43710TIP3 OH287703 7.506 6.764 0.582 -0.1948 -0.5116 0.2755 43710TIP3 H187704 7.488 6.679 0.622 1.1257 0.1270 2.3681 43710TIP3 H287705 7.509 6.826 0.655 -1.7939 1.5278 -1.2222 43711TIP3 OH287706 10.145 1.559 2.782 -0.7105 -0.2577 0.0231 43711TIP3 H187707 10.121 1.486 2.838 -0.2451 -1.2617 -1.0390 43711TIP3 H287708 10.237 1.575 2.801 -0.3961 -0.9717 -0.8203 43712TIP3 OH287709 2.934 6.072 1.886 0.0912 0.8419 -0.1359 43712TIP3 H187710 3.018 6.027 1.887 -1.0713 -1.4835 0.6697 43712TIP3 H287711 2.873 6.008 1.849 -2.1206 0.7356 3.2277 43713TIP3 OH287712 6.370 9.343 3.685 0.3809 0.7717 -0.3121 43713TIP3 H187713 6.436 9.320 3.619 0.6792 0.4121 0.1032 43713TIP3 H287714 6.415 9.402 3.745 0.4851 0.1236 0.2601 43714TIP3 OH287715 2.782 1.049 5.222 0.2600 -0.2900 -0.0260 43714TIP3 H187716 2.752 0.965 5.258 2.6428 -1.9988 -1.6979 43714TIP3 H287717 2.857 1.073 5.275 -1.3319 1.7355 1.4596 43715TIP3 OH287718 6.556 0.353 0.293 -0.4152 0.0879 -0.0935 43715TIP3 H187719 6.650 0.342 0.306 -0.4124 0.5489 0.3141 43715TIP3 H287720 6.531 0.421 0.356 -0.9086 0.4163 -0.6369 43716TIP3 OH287721 7.629 11.272 13.073 -0.0609 0.1389 -0.2022 43716TIP3 H187722 7.603 11.227 13.154 1.9859 -0.5398 0.1390 43716TIP3 H287723 7.719 11.242 13.058 0.3172 1.8783 -1.5994 43717TIP3 OH287724 3.097 1.048 2.838 0.1474 -0.1704 -0.1268 43717TIP3 H187725 3.149 0.970 2.857 1.3968 -0.3153 -3.4129 43717TIP3 H287726 3.160 1.110 2.800 -1.4777 0.9776 -1.0984 43718TIP3 OH287727 1.254 11.222 4.530 0.1158 -0.3914 0.2177 43718TIP3 H187728 1.337 11.173 4.529 1.0623 1.1534 -1.1866 43718TIP3 H287729 1.280 11.312 4.551 -1.5569 -0.3337 2.4671 43719TIP3 OH287730 5.477 7.504 1.028 0.6085 -0.1781 -0.2103 43719TIP3 H187731 5.530 7.580 1.054 3.0810 -1.9951 0.5355 43719TIP3 H287732 5.403 7.505 1.088 1.5282 0.6778 0.9682 43720TIP3 OH287733 0.240 11.536 3.586 0.3928 -0.2113 0.1124 43720TIP3 H187734 0.251 11.601 3.517 0.7016 0.2786 0.6089 43720TIP3 H287735 0.218 11.455 3.540 -0.6838 0.3987 -0.4775 43721TIP3 OH287736 1.753 11.023 4.078 -0.2439 -0.0162 -0.2072 43721TIP3 H187737 1.665 11.024 4.116 0.0687 -0.7758 0.5642 43721TIP3 H287738 1.809 10.986 4.147 1.1862 2.9307 0.3649 43722TIP3 OH287739 3.813 4.754 2.329 0.2419 0.2489 0.4016 43722TIP3 H187740 3.736 4.717 2.286 0.5417 0.5230 -0.3920 43722TIP3 H287741 3.779 4.801 2.405 -0.3600 0.2492 0.1316 43723TIP3 OH287742 6.836 6.113 2.555 0.5973 -0.3269 -0.3983 43723TIP3 H187743 6.766 6.162 2.513 1.8567 1.1506 -0.9016 43723TIP3 H287744 6.840 6.148 2.644 1.2871 0.2950 -0.6602 43724TIP3 OH287745 2.763 2.515 11.577 -0.3263 0.0324 0.0457 43724TIP3 H187746 2.745 2.445 11.514 0.5366 -1.0104 0.9135 43724TIP3 H287747 2.742 2.477 11.662 -0.7548 1.1651 0.4632 43725TIP3 OH287748 3.854 8.832 3.339 -0.2225 -0.4270 -0.4071 43725TIP3 H187749 3.897 8.896 3.282 0.6524 -1.3263 -0.7882 43725TIP3 H287750 3.857 8.870 3.426 1.3015 -0.4330 -0.4409 43726TIP3 OH287751 10.870 3.493 10.534 -0.5542 0.0887 -0.3053 43726TIP3 H187752 10.834 3.412 10.570 1.3494 -0.7909 -0.3025 43726TIP3 H287753 10.944 3.465 10.481 -0.8345 1.7136 -1.6125 43727TIP3 OH287754 9.761 2.912 3.248 -0.3212 0.1903 0.1470 43727TIP3 H187755 9.836 2.955 3.289 -0.7175 -0.9448 2.2399 43727TIP3 H287756 9.777 2.818 3.260 -1.6270 -0.1007 -0.1644 43728TIP3 OH287757 0.189 3.826 0.015 0.1344 -0.5148 -0.1928 43728TIP3 H187758 0.127 3.891 -0.017 -1.1262 -1.4410 0.2747 43728TIP3 H287759 0.142 3.743 0.008 1.3554 -1.2561 0.1173 43729TIP3 OH287760 10.367 1.747 2.491 0.8665 1.0108 0.4878 43729TIP3 H187761 10.278 1.737 2.524 1.2910 -2.5037 0.9039 43729TIP3 H287762 10.364 1.709 2.403 1.6640 2.3073 -0.1284 43730TIP3 OH287763 0.070 1.219 9.495 0.4258 0.3608 0.6640 43730TIP3 H187764 0.079 1.150 9.561 -0.8312 -0.3843 0.0912 43730TIP3 H287765 0.109 1.181 9.416 0.3515 0.5796 0.5217 43731TIP3 OH287766 9.385 1.022 1.288 -0.2401 0.2704 0.1686 43731TIP3 H187767 9.309 0.997 1.234 -0.3376 -1.1316 0.8969 43731TIP3 H287768 9.453 0.959 1.263 -0.8414 -1.6075 2.8906 43732TIP3 OH287769 10.694 11.291 3.160 -0.4573 -0.5471 -0.2962 43732TIP3 H187770 10.771 11.242 3.134 -1.9766 -2.8268 -0.7995 43732TIP3 H287771 10.647 11.308 3.078 -0.2349 1.3696 -0.0743 43733TIP3 OH287772 11.596 9.039 0.828 0.6870 -0.0664 0.3561 43733TIP3 H187773 11.585 8.982 0.905 2.1621 -0.1243 0.5510 43733TIP3 H287774 11.621 9.124 0.865 3.5822 -0.6324 -0.0499 43734TIP3 OH287775 11.014 3.833 12.799 -0.6703 -0.4491 -0.0324 43734TIP3 H187776 10.989 3.826 12.707 0.1152 -1.2518 -0.2017 43734TIP3 H287777 11.040 3.745 12.823 -1.1963 -0.3139 1.0672 43735TIP3 OH287778 8.906 9.049 1.899 0.2425 0.5679 -0.0947 43735TIP3 H187779 8.842 9.009 1.841 1.2015 0.4407 -1.1040 43735TIP3 H287780 8.957 8.976 1.934 0.0209 0.6850 0.4673 43736TIP3 OH287781 9.753 10.438 12.466 -0.0665 0.0542 0.5569 43736TIP3 H187782 9.819 10.446 12.396 0.7810 -0.9867 1.2009 43736TIP3 H287783 9.775 10.356 12.510 -0.5218 0.7399 2.1181 43737TIP3 OH287784 6.490 10.951 0.560 0.3741 -0.8844 -0.4723 43737TIP3 H187785 6.420 10.991 0.508 0.3591 -0.3984 -0.0835 43737TIP3 H287786 6.558 11.018 0.565 0.2342 -0.7960 0.4204 43738TIP3 OH287787 10.825 10.285 9.735 0.4002 -0.1110 -0.1078 43738TIP3 H187788 10.785 10.360 9.780 0.6288 0.6110 -1.0765 43738TIP3 H287789 10.881 10.325 9.669 0.2542 -1.1537 -0.8677 43739TIP3 OH287790 2.850 7.458 13.010 -0.6032 -0.3043 -0.2105 43739TIP3 H187791 2.925 7.398 13.017 -0.8469 -0.4829 1.2713 43739TIP3 H287792 2.831 7.463 12.917 0.0073 -1.8207 -0.4357 43740TIP3 OH287793 6.852 5.613 2.325 0.2934 0.2653 -0.8482 43740TIP3 H187794 6.927 5.672 2.333 2.2758 -1.8404 -2.3452 43740TIP3 H287795 6.840 5.601 2.231 -0.5595 -1.0533 -0.6108 43741TIP3 OH287796 10.105 9.264 12.797 0.3879 -0.7476 0.1440 43741TIP3 H187797 10.119 9.350 12.836 0.2182 -0.5659 -0.1943 43741TIP3 H287798 10.183 9.214 12.822 1.4045 0.0749 -1.2048 43742TIP3 OH287799 7.864 0.416 2.109 0.5920 0.1970 0.5074 43742TIP3 H187800 7.876 0.458 2.024 -1.0345 -1.1220 -0.4340 43742TIP3 H287801 7.771 0.428 2.129 1.0064 0.7821 2.2966 43743TIP3 OH287802 10.797 4.155 0.070 0.0781 0.0451 0.1462 43743TIP3 H187803 10.791 4.214 0.145 -1.6409 1.6250 -1.1192 43743TIP3 H287804 10.753 4.075 0.099 2.4282 -0.7253 1.8820 43744TIP3 OH287805 2.107 8.546 2.276 0.1810 -0.3713 -0.1133 43744TIP3 H187806 2.016 8.545 2.247 -0.3507 0.7244 1.4385 43744TIP3 H287807 2.119 8.631 2.317 2.4662 0.2989 -1.9202 43745TIP3 OH287808 9.380 5.435 1.514 0.3668 0.8100 -0.5715 43745TIP3 H187809 9.355 5.413 1.425 0.8682 0.0165 -0.5216 43745TIP3 H287810 9.313 5.395 1.570 0.8375 0.0732 -0.5235 43746TIP3 OH287811 4.866 11.140 13.151 -0.2550 -0.2088 0.4840 43746TIP3 H187812 4.828 11.124 13.065 -1.2659 0.0188 0.8701 43746TIP3 H287813 4.791 11.166 13.205 0.5170 0.5675 1.1951 43747TIP3 OH287814 8.451 5.247 3.274 0.1550 -0.9995 -0.1357 43747TIP3 H187815 8.457 5.223 3.366 -0.4029 -0.4272 0.0655 43747TIP3 H287816 8.421 5.168 3.230 -0.2422 -1.0899 0.2865 43748TIP3 OH287817 9.337 7.530 0.656 -0.5151 0.9925 -0.4204 43748TIP3 H187818 9.362 7.563 0.569 -0.9094 -1.1319 -1.4108 43748TIP3 H287819 9.243 7.547 0.661 -1.0482 -1.2721 -1.6178 43749TIP3 OH287820 1.845 4.651 13.158 0.2983 -0.1594 0.4310 43749TIP3 H187821 1.930 4.637 13.200 0.7041 -0.6035 -0.5140 43749TIP3 H287822 1.807 4.563 13.151 -0.3195 0.0578 1.0057 43750TIP3 OH287823 0.558 5.957 11.855 0.6116 0.2662 0.1346 43750TIP3 H187824 0.462 5.963 11.847 0.7375 1.4414 -0.7354 43750TIP3 H287825 0.585 5.910 11.777 0.5949 -2.1381 1.4881 43751TIP3 OH287826 7.427 0.178 2.278 -0.4202 0.0158 -0.1507 43751TIP3 H187827 7.466 0.126 2.348 0.9274 -0.5161 -1.2362 43751TIP3 H287828 7.335 0.155 2.279 -0.3983 -0.0668 1.3581 43752TIP3 OH287829 7.803 0.256 4.540 -0.7000 -0.4419 -0.1039 43752TIP3 H187830 7.816 0.164 4.516 -2.3162 -1.0760 1.2028 43752TIP3 H287831 7.890 0.288 4.564 0.1399 -1.1638 -1.9700 43753TIP3 OH287832 11.461 2.045 1.197 -0.3460 0.0932 0.1531 43753TIP3 H187833 11.453 2.051 1.102 1.5949 -0.2489 -0.0645 43753TIP3 H287834 11.497 2.129 1.223 0.0147 -0.1582 0.4692 43754TIP3 OH287835 10.599 0.828 3.421 0.1033 0.2903 -0.1383 43754TIP3 H187836 10.524 0.880 3.452 0.3992 0.0157 1.0935 43754TIP3 H287837 10.676 0.879 3.446 0.3461 0.7149 -1.6681 43755TIP3 OH287838 5.677 4.621 13.417 0.2621 -0.3939 0.1681 43755TIP3 H187839 5.637 4.673 13.348 0.5765 0.0778 0.3385 43755TIP3 H287840 5.605 4.602 13.477 -0.1796 -1.4419 -0.6544 43756TIP3 OH287841 10.090 3.285 3.941 0.4888 0.4886 -0.2211 43756TIP3 H187842 10.093 3.353 3.874 -0.8260 0.6115 -0.1835 43756TIP3 H287843 10.011 3.305 3.992 0.0081 -1.1299 -0.2889 43757TIP3 OH287844 8.434 0.653 0.041 0.5189 0.3087 -0.4917 43757TIP3 H187845 8.487 0.573 0.039 0.2787 0.0836 1.0384 43757TIP3 H287846 8.471 0.705 0.112 -1.0167 0.3281 0.3437 43758TIP3 OH287847 5.920 0.627 1.995 -0.1726 -0.1521 0.3854 43758TIP3 H187848 5.969 0.706 1.970 1.2898 -0.5230 1.8187 43758TIP3 H287849 5.948 0.561 1.932 2.1257 -0.6371 1.7742 43759TIP3 OH287850 0.528 2.591 2.124 -0.0604 -0.1939 -0.3525 43759TIP3 H187851 0.589 2.517 2.132 -3.4089 -3.2014 0.1099 43759TIP3 H287852 0.447 2.552 2.090 -1.4901 3.7169 -2.0598 43760TIP3 OH287853 0.395 6.873 11.896 -0.1686 0.2280 -0.3752 43760TIP3 H187854 0.450 6.932 11.947 0.1471 0.7937 -1.3447 43760TIP3 H287855 0.424 6.785 11.922 -0.4331 0.4861 0.8410 43761TIP3 OH287856 6.789 3.440 2.187 1.1703 0.0159 0.3675 43761TIP3 H187857 6.744 3.395 2.258 0.8317 0.1838 0.2624 43761TIP3 H287858 6.830 3.516 2.230 1.2692 -0.0806 0.4453 43762TIP3 OH287859 10.354 2.152 1.488 -0.8446 -0.6557 0.1133 43762TIP3 H187860 10.357 2.177 1.581 1.5928 0.0633 -0.0893 43762TIP3 H287861 10.368 2.234 1.441 -0.0773 -1.3050 -0.8226 43763TIP3 OH287862 4.984 1.116 3.303 0.3369 0.2981 -0.0879 43763TIP3 H187863 5.053 1.066 3.260 -0.3716 -0.0693 -0.8169 43763TIP3 H287864 5.030 1.186 3.349 1.1329 0.5337 -1.2190 43764TIP3 OH287865 1.582 11.229 2.188 -0.6194 0.1166 0.2221 43764TIP3 H187866 1.523 11.303 2.171 -1.0974 -0.3200 -0.0413 43764TIP3 H287867 1.566 11.206 2.279 1.3753 1.9536 1.1468 43765TIP3 OH287868 5.583 1.176 0.341 0.1038 0.0228 0.1911 43765TIP3 H187869 5.534 1.106 0.298 -1.8888 1.4408 0.0125 43765TIP3 H287870 5.564 1.165 0.434 1.2820 -0.7290 0.3638 43766TIP3 OH287871 11.469 2.117 0.934 0.4055 -0.6864 -0.0485 43766TIP3 H187872 11.496 2.031 0.903 0.6098 -0.4963 -0.4117 43766TIP3 H287873 11.449 2.166 0.854 0.4486 -0.3468 0.1474 43767TIP3 OH287874 5.991 9.020 2.318 0.2113 0.3629 0.5048 43767TIP3 H187875 5.946 8.938 2.335 2.3545 -0.5387 2.1866 43767TIP3 H287876 5.921 9.081 2.294 -1.6012 -1.5160 0.7768 43768TIP3 OH287877 9.155 1.172 4.745 0.4766 0.9248 0.4227 43768TIP3 H187878 9.139 1.078 4.745 1.2222 0.7791 -0.4022 43768TIP3 H287879 9.244 1.181 4.781 1.4251 1.0727 -1.7980 43769TIP3 OH287880 6.331 7.046 4.352 1.1864 0.8646 -0.0086 43769TIP3 H187881 6.357 7.111 4.286 -0.3893 0.4890 -1.0602 43769TIP3 H287882 6.257 7.000 4.313 2.5576 -1.9886 0.4483 43770TIP3 OH287883 11.413 1.767 4.776 0.0461 -0.0261 0.6685 43770TIP3 H187884 11.398 1.683 4.734 1.1766 0.6789 -1.2625 43770TIP3 H287885 11.326 1.796 4.804 -0.7052 -0.7296 -0.8417 43771TIP3 OH287886 7.738 5.328 0.088 0.3089 -0.3853 -0.3332 43771TIP3 H187887 7.818 5.285 0.057 0.6198 -1.7402 2.1321 43771TIP3 H287888 7.767 5.414 0.119 0.0342 0.8903 -3.2369 43772TIP3 OH287889 10.439 9.828 0.933 0.2594 -0.2275 -0.0331 43772TIP3 H187890 10.518 9.776 0.944 0.8140 0.9670 2.2916 43772TIP3 H287891 10.369 9.775 0.971 0.6750 0.3244 1.5592 43773TIP3 OH287892 8.275 10.525 10.934 0.0091 -0.0419 -0.0954 43773TIP3 H187893 8.258 10.457 10.869 0.8817 1.0820 -1.5603 43773TIP3 H287894 8.255 10.607 10.889 -2.0367 0.7019 1.9464 43774TIP3 OH287895 1.390 0.430 13.564 -0.4097 -0.0997 0.3281 43774TIP3 H187896 1.336 0.430 13.643 0.3541 1.4364 0.8981 43774TIP3 H287897 1.334 0.466 13.496 -0.7664 -0.5294 0.3860 43775TIP3 OH287898 4.061 8.942 0.869 0.5683 -0.5484 -0.1336 43775TIP3 H187899 4.009 8.980 0.940 1.3383 -1.8340 1.1751 43775TIP3 H287900 4.008 8.868 0.839 0.4839 -0.3179 -0.5556 43776TIP3 OH287901 2.224 0.326 5.537 -0.4818 0.0133 -0.3240 43776TIP3 H187902 2.297 0.268 5.516 1.6092 1.6807 1.7371 43776TIP3 H287903 2.228 0.395 5.471 -0.0793 0.1748 -0.1351 43777TIP3 OH287904 1.023 9.924 11.153 -0.0821 0.5549 -0.2904 43777TIP3 H187905 1.092 9.925 11.219 0.5426 -1.1521 -0.8620 43777TIP3 H287906 1.070 9.918 11.069 -0.8610 2.4333 -0.9255 43778TIP3 OH287907 0.171 5.972 3.934 -0.0890 0.5574 1.0270 43778TIP3 H187908 0.213 5.924 3.863 -1.5655 0.8239 -0.0634 43778TIP3 H287909 0.221 6.054 3.939 -2.7887 2.7966 -3.1246 43779TIP3 OH287910 6.488 11.617 4.923 0.5916 -0.1544 -0.0296 43779TIP3 H187911 6.468 11.529 4.891 0.6789 -0.2482 0.1695 43779TIP3 H287912 6.523 11.663 4.847 -0.4952 0.0574 -0.4200 43780TIP3 OH287913 9.860 11.561 0.210 -0.2002 -0.3664 -0.2953 43780TIP3 H187914 9.870 11.540 0.303 0.8840 -1.4026 -0.6233 43780TIP3 H287915 9.940 11.609 0.188 -0.2804 -0.4539 -0.7788 43781TIP3 OH287916 0.641 10.611 1.004 -0.1271 -0.1776 -0.3809 43781TIP3 H187917 0.679 10.658 1.078 0.7162 0.6231 -1.2977 43781TIP3 H287918 0.656 10.668 0.929 -0.4593 -1.2233 -1.2667 43782TIP3 OH287919 2.430 3.547 13.445 0.2511 0.0855 0.1276 43782TIP3 H187920 2.432 3.468 13.392 -2.4207 -0.9910 1.4262 43782TIP3 H287921 2.382 3.611 13.392 -0.5017 -0.2839 0.3450 43783TIP3 OH287922 3.743 10.416 11.615 0.1668 -0.4884 0.0480 43783TIP3 H187923 3.800 10.376 11.549 0.4539 -1.1444 0.6789 43783TIP3 H287924 3.658 10.426 11.571 0.0591 -1.8884 -0.0996 11.62723 11.62723 13.58663